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 -166:sc= -0.212 (180deg=-0.774) USER MOD ----------------------------------------------------------------- ATOM 213 N MET A 650 -4.377 10.926 -1.785 1.00 0.00 N ATOM 214 CA MET A 650 -3.296 10.206 -1.121 1.00 0.00 C ATOM 215 C MET A 650 -3.822 8.951 -0.432 1.00 0.00 C ATOM 216 O MET A 650 -3.245 7.871 -0.562 1.00 0.00 O ATOM 217 CB MET A 650 -2.604 11.111 -0.100 1.00 0.00 C ATOM 218 CG MET A 650 -1.904 12.308 -0.725 1.00 0.00 C ATOM 219 SD MET A 650 -0.681 11.831 -1.961 1.00 0.00 S ATOM 220 CE MET A 650 0.245 10.591 -1.059 1.00 0.00 C ATOM 0 HA MET A 650 -2.572 9.906 -1.879 1.00 0.00 H new ATOM 0 HB2 MET A 650 -3.343 11.467 0.618 1.00 0.00 H new ATOM 0 HB3 MET A 650 -1.874 10.524 0.458 1.00 0.00 H new ATOM 0 HG2 MET A 650 -2.647 12.958 -1.187 1.00 0.00 H new ATOM 0 HG3 MET A 650 -1.416 12.888 0.058 1.00 0.00 H new ATOM 0 HE1 MET A 650 1.177 10.379 -1.584 1.00 0.00 H new ATOM 0 HE2 MET A 650 0.468 10.960 -0.058 1.00 0.00 H new ATOM 0 HE3 MET A 650 -0.346 9.678 -0.986 1.00 0.00 H new ATOM 230 N VAL A 651 -4.920 9.101 0.303 1.00 0.00 N ATOM 231 CA VAL A 651 -5.524 7.979 1.012 1.00 0.00 C ATOM 232 C VAL A 651 -5.962 6.888 0.042 1.00 0.00 C ATOM 233 O VAL A 651 -5.698 5.706 0.260 1.00 0.00 O ATOM 234 CB VAL A 651 -6.739 8.430 1.844 1.00 0.00 C ATOM 235 CG1 VAL A 651 -7.332 7.254 2.604 1.00 0.00 C ATOM 236 CG2 VAL A 651 -6.345 9.548 2.798 1.00 0.00 C ATOM 0 H VAL A 651 -5.409 9.988 0.423 1.00 0.00 H new ATOM 0 HA VAL A 651 -4.762 7.580 1.682 1.00 0.00 H new ATOM 0 HB VAL A 651 -7.501 8.814 1.165 1.00 0.00 H new ATOM 0 HG11 VAL A 651 -8.189 7.592 3.186 1.00 0.00 H new ATOM 0 HG12 VAL A 651 -7.652 6.488 1.897 1.00 0.00 H new ATOM 0 HG13 VAL A 651 -6.580 6.837 3.274 1.00 0.00 H new ATOM 0 HG21 VAL A 651 -7.215 9.855 3.378 1.00 0.00 H new ATOM 0 HG22 VAL A 651 -5.566 9.193 3.473 1.00 0.00 H new ATOM 0 HG23 VAL A 651 -5.971 10.398 2.228 1.00 0.00 H new ATOM 246 N GLY A 652 -6.635 7.292 -1.031 1.00 0.00 N ATOM 247 CA GLY A 652 -7.100 6.336 -2.019 1.00 0.00 C ATOM 248 C GLY A 652 -5.964 5.553 -2.647 1.00 0.00 C ATOM 249 O GLY A 652 -6.084 4.351 -2.879 1.00 0.00 O ATOM 0 H GLY A 652 -6.867 8.264 -1.234 1.00 0.00 H new ATOM 0 HA2 GLY A 652 -7.799 5.643 -1.549 1.00 0.00 H new ATOM 0 HA3 GLY A 652 -7.649 6.863 -2.799 1.00 0.00 H new ATOM 253 N ALA A 653 -4.858 6.236 -2.924 1.00 0.00 N ATOM 254 CA ALA A 653 -3.696 5.597 -3.529 1.00 0.00 C ATOM 255 C ALA A 653 -2.980 4.699 -2.525 1.00 0.00 C ATOM 256 O ALA A 653 -2.656 3.549 -2.826 1.00 0.00 O ATOM 257 CB ALA A 653 -2.741 6.647 -4.076 1.00 0.00 C ATOM 0 H ALA A 653 -4.742 7.232 -2.739 1.00 0.00 H new ATOM 0 HA ALA A 653 -4.042 4.973 -4.353 1.00 0.00 H new ATOM 0 HB1 ALA A 653 -1.878 6.155 -4.525 1.00 0.00 H new ATOM 0 HB2 ALA A 653 -3.251 7.245 -4.831 1.00 0.00 H new ATOM 0 HB3 ALA A 653 -2.408 7.294 -3.265 1.00 0.00 H new ATOM 263 N LEU A 654 -2.734 5.230 -1.333 1.00 0.00 N ATOM 264 CA LEU A 654 -2.055 4.476 -0.285 1.00 0.00 C ATOM 265 C LEU A 654 -2.787 3.171 0.009 1.00 0.00 C ATOM 266 O LEU A 654 -2.174 2.104 0.077 1.00 0.00 O ATOM 267 CB LEU A 654 -1.954 5.315 0.990 1.00 0.00 C ATOM 268 CG LEU A 654 -0.993 6.503 0.938 1.00 0.00 C ATOM 269 CD1 LEU A 654 -1.385 7.553 1.965 1.00 0.00 C ATOM 270 CD2 LEU A 654 0.439 6.041 1.165 1.00 0.00 C ATOM 0 H LEU A 654 -2.994 6.180 -1.068 1.00 0.00 H new ATOM 0 HA LEU A 654 -1.051 4.237 -0.636 1.00 0.00 H new ATOM 0 HB2 LEU A 654 -2.948 5.688 1.235 1.00 0.00 H new ATOM 0 HB3 LEU A 654 -1.648 4.662 1.807 1.00 0.00 H new ATOM 0 HG LEU A 654 -1.056 6.953 -0.053 1.00 0.00 H new ATOM 0 HD11 LEU A 654 -0.689 8.391 1.913 1.00 0.00 H new ATOM 0 HD12 LEU A 654 -2.395 7.906 1.757 1.00 0.00 H new ATOM 0 HD13 LEU A 654 -1.352 7.116 2.963 1.00 0.00 H new ATOM 0 HD21 LEU A 654 1.109 6.900 1.125 1.00 0.00 H new ATOM 0 HD22 LEU A 654 0.517 5.565 2.143 1.00 0.00 H new ATOM 0 HD23 LEU A 654 0.718 5.326 0.391 1.00 0.00 H new ATOM 282 N LEU A 655 -4.101 3.261 0.179 1.00 0.00 N ATOM 283 CA LEU A 655 -4.918 2.086 0.463 1.00 0.00 C ATOM 284 C LEU A 655 -4.855 1.088 -0.688 1.00 0.00 C ATOM 285 O LEU A 655 -4.674 -0.112 -0.475 1.00 0.00 O ATOM 286 CB LEU A 655 -6.369 2.499 0.716 1.00 0.00 C ATOM 287 CG LEU A 655 -6.641 3.224 2.035 1.00 0.00 C ATOM 288 CD1 LEU A 655 -8.108 3.609 2.140 1.00 0.00 C ATOM 289 CD2 LEU A 655 -6.230 2.355 3.215 1.00 0.00 C ATOM 0 H LEU A 655 -4.624 4.135 0.125 1.00 0.00 H new ATOM 0 HA LEU A 655 -4.522 1.606 1.358 1.00 0.00 H new ATOM 0 HB2 LEU A 655 -6.690 3.143 -0.102 1.00 0.00 H new ATOM 0 HB3 LEU A 655 -6.991 1.605 0.681 1.00 0.00 H new ATOM 0 HG LEU A 655 -6.045 4.136 2.056 1.00 0.00 H new ATOM 0 HD11 LEU A 655 -8.282 4.124 3.085 1.00 0.00 H new ATOM 0 HD12 LEU A 655 -8.371 4.269 1.313 1.00 0.00 H new ATOM 0 HD13 LEU A 655 -8.724 2.711 2.097 1.00 0.00 H new ATOM 0 HD21 LEU A 655 -6.430 2.886 4.145 1.00 0.00 H new ATOM 0 HD22 LEU A 655 -6.799 1.426 3.198 1.00 0.00 H new ATOM 0 HD23 LEU A 655 -5.166 2.130 3.148 1.00 0.00 H new ATOM 301 N LEU A 656 -5.003 1.590 -1.909 1.00 0.00 N ATOM 302 CA LEU A 656 -4.961 0.743 -3.096 1.00 0.00 C ATOM 303 C LEU A 656 -3.595 0.080 -3.243 1.00 0.00 C ATOM 304 O LEU A 656 -3.495 -1.078 -3.650 1.00 0.00 O ATOM 305 CB LEU A 656 -5.278 1.566 -4.345 1.00 0.00 C ATOM 306 CG LEU A 656 -6.759 1.846 -4.606 1.00 0.00 C ATOM 307 CD1 LEU A 656 -6.920 2.882 -5.708 1.00 0.00 C ATOM 308 CD2 LEU A 656 -7.489 0.561 -4.968 1.00 0.00 C ATOM 0 H LEU A 656 -5.153 2.580 -2.103 1.00 0.00 H new ATOM 0 HA LEU A 656 -5.713 -0.038 -2.982 1.00 0.00 H new ATOM 0 HB2 LEU A 656 -4.756 2.520 -4.269 1.00 0.00 H new ATOM 0 HB3 LEU A 656 -4.869 1.047 -5.212 1.00 0.00 H new ATOM 0 HG LEU A 656 -7.200 2.246 -3.693 1.00 0.00 H new ATOM 0 HD11 LEU A 656 -7.980 3.069 -5.880 1.00 0.00 H new ATOM 0 HD12 LEU A 656 -6.432 3.810 -5.409 1.00 0.00 H new ATOM 0 HD13 LEU A 656 -6.463 2.511 -6.626 1.00 0.00 H new ATOM 0 HD21 LEU A 656 -8.541 0.779 -5.150 1.00 0.00 H new ATOM 0 HD22 LEU A 656 -7.046 0.132 -5.867 1.00 0.00 H new ATOM 0 HD23 LEU A 656 -7.403 -0.150 -4.146 1.00 0.00 H new ATOM 320 N LEU A 657 -2.544 0.821 -2.907 1.00 0.00 N ATOM 321 CA LEU A 657 -1.183 0.305 -3.000 1.00 0.00 C ATOM 322 C LEU A 657 -1.006 -0.926 -2.117 1.00 0.00 C ATOM 323 O LEU A 657 -0.545 -1.972 -2.576 1.00 0.00 O ATOM 324 CB LEU A 657 -0.178 1.385 -2.595 1.00 0.00 C ATOM 325 CG LEU A 657 0.168 2.416 -3.669 1.00 0.00 C ATOM 326 CD1 LEU A 657 1.111 3.472 -3.112 1.00 0.00 C ATOM 327 CD2 LEU A 657 0.783 1.736 -4.883 1.00 0.00 C ATOM 0 H LEU A 657 -2.609 1.781 -2.568 1.00 0.00 H new ATOM 0 HA LEU A 657 -1.000 0.017 -4.035 1.00 0.00 H new ATOM 0 HB2 LEU A 657 -0.572 1.913 -1.727 1.00 0.00 H new ATOM 0 HB3 LEU A 657 0.743 0.896 -2.279 1.00 0.00 H new ATOM 0 HG LEU A 657 -0.752 2.909 -3.981 1.00 0.00 H new ATOM 0 HD11 LEU A 657 1.346 4.197 -3.891 1.00 0.00 H new ATOM 0 HD12 LEU A 657 0.634 3.981 -2.275 1.00 0.00 H new ATOM 0 HD13 LEU A 657 2.030 2.996 -2.771 1.00 0.00 H new ATOM 0 HD21 LEU A 657 1.023 2.485 -5.637 1.00 0.00 H new ATOM 0 HD22 LEU A 657 1.694 1.216 -4.586 1.00 0.00 H new ATOM 0 HD23 LEU A 657 0.074 1.019 -5.297 1.00 0.00 H new ATOM 339 N LEU A 658 -1.379 -0.797 -0.848 1.00 0.00 N ATOM 340 CA LEU A 658 -1.264 -1.900 0.099 1.00 0.00 C ATOM 341 C LEU A 658 -2.052 -3.114 -0.380 1.00 0.00 C ATOM 342 O LEU A 658 -1.587 -4.249 -0.279 1.00 0.00 O ATOM 343 CB LEU A 658 -1.763 -1.466 1.479 1.00 0.00 C ATOM 344 CG LEU A 658 -0.773 -0.669 2.331 1.00 0.00 C ATOM 345 CD1 LEU A 658 -1.504 0.087 3.429 1.00 0.00 C ATOM 346 CD2 LEU A 658 0.282 -1.591 2.925 1.00 0.00 C ATOM 0 H LEU A 658 -1.764 0.061 -0.452 1.00 0.00 H new ATOM 0 HA LEU A 658 -0.212 -2.178 0.169 1.00 0.00 H new ATOM 0 HB2 LEU A 658 -2.663 -0.865 1.346 1.00 0.00 H new ATOM 0 HB3 LEU A 658 -2.055 -2.357 2.035 1.00 0.00 H new ATOM 0 HG LEU A 658 -0.272 0.057 1.690 1.00 0.00 H new ATOM 0 HD11 LEU A 658 -0.785 0.648 4.025 1.00 0.00 H new ATOM 0 HD12 LEU A 658 -2.220 0.776 2.982 1.00 0.00 H new ATOM 0 HD13 LEU A 658 -2.032 -0.620 4.069 1.00 0.00 H new ATOM 0 HD21 LEU A 658 0.978 -1.007 3.528 1.00 0.00 H new ATOM 0 HD22 LEU A 658 -0.201 -2.340 3.552 1.00 0.00 H new ATOM 0 HD23 LEU A 658 0.826 -2.087 2.121 1.00 0.00 H new ATOM 358 N VAL A 659 -3.248 -2.867 -0.905 1.00 0.00 N ATOM 359 CA VAL A 659 -4.100 -3.940 -1.404 1.00 0.00 C ATOM 360 C VAL A 659 -3.458 -4.643 -2.595 1.00 0.00 C ATOM 361 O VAL A 659 -3.588 -5.857 -2.757 1.00 0.00 O ATOM 362 CB VAL A 659 -5.485 -3.409 -1.822 1.00 0.00 C ATOM 363 CG1 VAL A 659 -6.362 -4.544 -2.328 1.00 0.00 C ATOM 364 CG2 VAL A 659 -6.150 -2.687 -0.660 1.00 0.00 C ATOM 0 H VAL A 659 -3.649 -1.933 -0.996 1.00 0.00 H new ATOM 0 HA VAL A 659 -4.223 -4.652 -0.588 1.00 0.00 H new ATOM 0 HB VAL A 659 -5.352 -2.696 -2.635 1.00 0.00 H new ATOM 0 HG11 VAL A 659 -7.336 -4.150 -2.618 1.00 0.00 H new ATOM 0 HG12 VAL A 659 -5.888 -5.013 -3.191 1.00 0.00 H new ATOM 0 HG13 VAL A 659 -6.491 -5.284 -1.538 1.00 0.00 H new ATOM 0 HG21 VAL A 659 -7.127 -2.318 -0.972 1.00 0.00 H new ATOM 0 HG22 VAL A 659 -6.272 -3.377 0.175 1.00 0.00 H new ATOM 0 HG23 VAL A 659 -5.528 -1.848 -0.349 1.00 0.00 H new ATOM 374 N VAL A 660 -2.763 -3.873 -3.426 1.00 0.00 N ATOM 375 CA VAL A 660 -2.098 -4.422 -4.601 1.00 0.00 C ATOM 376 C VAL A 660 -0.969 -5.366 -4.203 1.00 0.00 C ATOM 377 O VAL A 660 -0.813 -6.442 -4.781 1.00 0.00 O ATOM 378 CB VAL A 660 -1.528 -3.306 -5.496 1.00 0.00 C ATOM 379 CG1 VAL A 660 -0.681 -3.897 -6.613 1.00 0.00 C ATOM 380 CG2 VAL A 660 -2.652 -2.452 -6.064 1.00 0.00 C ATOM 0 H VAL A 660 -2.646 -2.867 -3.307 1.00 0.00 H new ATOM 0 HA VAL A 660 -2.851 -4.977 -5.160 1.00 0.00 H new ATOM 0 HB VAL A 660 -0.889 -2.667 -4.887 1.00 0.00 H new ATOM 0 HG11 VAL A 660 -0.287 -3.093 -7.235 1.00 0.00 H new ATOM 0 HG12 VAL A 660 0.146 -4.462 -6.183 1.00 0.00 H new ATOM 0 HG13 VAL A 660 -1.295 -4.560 -7.223 1.00 0.00 H new ATOM 0 HG21 VAL A 660 -2.231 -1.668 -6.694 1.00 0.00 H new ATOM 0 HG22 VAL A 660 -3.319 -3.077 -6.659 1.00 0.00 H new ATOM 0 HG23 VAL A 660 -3.213 -1.998 -5.247 1.00 0.00 H new ATOM 390 N ALA A 661 -0.184 -4.956 -3.212 1.00 0.00 N ATOM 391 CA ALA A 661 0.930 -5.766 -2.735 1.00 0.00 C ATOM 392 C ALA A 661 0.440 -7.097 -2.174 1.00 0.00 C ATOM 393 O ALA A 661 0.994 -8.153 -2.479 1.00 0.00 O ATOM 394 CB ALA A 661 1.721 -5.006 -1.681 1.00 0.00 C ATOM 0 H ALA A 661 -0.299 -4.068 -2.724 1.00 0.00 H new ATOM 0 HA ALA A 661 1.583 -5.977 -3.582 1.00 0.00 H new ATOM 0 HB1 ALA A 661 2.550 -5.623 -1.333 1.00 0.00 H new ATOM 0 HB2 ALA A 661 2.111 -4.084 -2.113 1.00 0.00 H new ATOM 0 HB3 ALA A 661 1.070 -4.766 -0.840 1.00 0.00 H new ATOM 400 N LEU A 662 -0.602 -7.039 -1.351 1.00 0.00 N ATOM 401 CA LEU A 662 -1.167 -8.240 -0.746 1.00 0.00 C ATOM 402 C LEU A 662 -1.640 -9.218 -1.817 1.00 0.00 C ATOM 403 O LEU A 662 -1.297 -10.399 -1.789 1.00 0.00 O ATOM 404 CB LEU A 662 -2.331 -7.872 0.175 1.00 0.00 C ATOM 405 CG LEU A 662 -1.951 -7.366 1.567 1.00 0.00 C ATOM 406 CD1 LEU A 662 -3.149 -6.719 2.246 1.00 0.00 C ATOM 407 CD2 LEU A 662 -1.404 -8.503 2.417 1.00 0.00 C ATOM 0 H LEU A 662 -1.072 -6.173 -1.088 1.00 0.00 H new ATOM 0 HA LEU A 662 -0.386 -8.723 -0.158 1.00 0.00 H new ATOM 0 HB2 LEU A 662 -2.930 -7.106 -0.317 1.00 0.00 H new ATOM 0 HB3 LEU A 662 -2.968 -8.749 0.290 1.00 0.00 H new ATOM 0 HG LEU A 662 -1.171 -6.613 1.458 1.00 0.00 H new ATOM 0 HD11 LEU A 662 -2.859 -6.365 3.235 1.00 0.00 H new ATOM 0 HD12 LEU A 662 -3.496 -5.877 1.647 1.00 0.00 H new ATOM 0 HD13 LEU A 662 -3.951 -7.451 2.343 1.00 0.00 H new ATOM 0 HD21 LEU A 662 -1.139 -8.124 3.404 1.00 0.00 H new ATOM 0 HD22 LEU A 662 -2.162 -9.279 2.518 1.00 0.00 H new ATOM 0 HD23 LEU A 662 -0.518 -8.921 1.939 1.00 0.00 H new ATOM 419 N GLY A 663 -2.430 -8.716 -2.762 1.00 0.00 N ATOM 420 CA GLY A 663 -2.936 -9.559 -3.830 1.00 0.00 C ATOM 421 C GLY A 663 -1.827 -10.259 -4.591 1.00 0.00 C ATOM 422 O GLY A 663 -1.880 -11.471 -4.802 1.00 0.00 O ATOM 0 H GLY A 663 -2.728 -7.742 -2.807 1.00 0.00 H new ATOM 0 HA2 GLY A 663 -3.612 -10.305 -3.411 1.00 0.00 H new ATOM 0 HA3 GLY A 663 -3.520 -8.952 -4.522 1.00 0.00 H new ATOM 426 N ILE A 664 -0.822 -9.495 -5.005 1.00 0.00 N ATOM 427 CA ILE A 664 0.303 -10.050 -5.747 1.00 0.00 C ATOM 428 C ILE A 664 0.986 -11.163 -4.959 1.00 0.00 C ATOM 429 O ILE A 664 1.294 -12.223 -5.502 1.00 0.00 O ATOM 430 CB ILE A 664 1.343 -8.966 -6.087 1.00 0.00 C ATOM 431 CG1 ILE A 664 0.700 -7.858 -6.924 1.00 0.00 C ATOM 432 CG2 ILE A 664 2.524 -9.578 -6.826 1.00 0.00 C ATOM 433 CD1 ILE A 664 1.391 -6.519 -6.786 1.00 0.00 C ATOM 0 H ILE A 664 -0.764 -8.490 -4.839 1.00 0.00 H new ATOM 0 HA ILE A 664 -0.101 -10.458 -6.673 1.00 0.00 H new ATOM 0 HB ILE A 664 1.708 -8.529 -5.158 1.00 0.00 H new ATOM 0 HG12 ILE A 664 0.707 -8.155 -7.973 1.00 0.00 H new ATOM 0 HG13 ILE A 664 -0.344 -7.751 -6.630 1.00 0.00 H new ATOM 0 HG21 ILE A 664 3.250 -8.799 -7.059 1.00 0.00 H new ATOM 0 HG22 ILE A 664 2.993 -10.335 -6.198 1.00 0.00 H new ATOM 0 HG23 ILE A 664 2.176 -10.038 -7.751 1.00 0.00 H new ATOM 0 HD11 ILE A 664 0.882 -5.781 -7.407 1.00 0.00 H new ATOM 0 HD12 ILE A 664 1.361 -6.200 -5.744 1.00 0.00 H new ATOM 0 HD13 ILE A 664 2.428 -6.610 -7.108 1.00 0.00 H new ATOM 445 N GLY A 665 1.217 -10.915 -3.673 1.00 0.00 N ATOM 446 CA GLY A 665 1.860 -11.907 -2.831 1.00 0.00 C ATOM 447 C GLY A 665 1.124 -13.232 -2.829 1.00 0.00 C ATOM 448 O GLY A 665 1.726 -14.285 -3.038 1.00 0.00 O ATOM 0 H GLY A 665 0.971 -10.046 -3.200 1.00 0.00 H new ATOM 0 HA2 GLY A 665 2.882 -12.063 -3.175 1.00 0.00 H new ATOM 0 HA3 GLY A 665 1.922 -11.528 -1.811 1.00 0.00 H new ATOM 452 N LEU A 666 -0.182 -13.181 -2.592 1.00 0.00 N ATOM 453 CA LEU A 666 -1.002 -14.387 -2.562 1.00 0.00 C ATOM 454 C LEU A 666 -1.130 -14.992 -3.956 1.00 0.00 C ATOM 455 O LEU A 666 -1.186 -16.213 -4.112 1.00 0.00 O ATOM 456 CB LEU A 666 -2.390 -14.070 -2.002 1.00 0.00 C ATOM 457 CG LEU A 666 -2.421 -13.310 -0.676 1.00 0.00 C ATOM 458 CD1 LEU A 666 -3.838 -13.247 -0.129 1.00 0.00 C ATOM 459 CD2 LEU A 666 -1.486 -13.960 0.334 1.00 0.00 C ATOM 0 H LEU A 666 -0.696 -12.317 -2.418 1.00 0.00 H new ATOM 0 HA LEU A 666 -0.513 -15.114 -1.914 1.00 0.00 H new ATOM 0 HB2 LEU A 666 -2.935 -13.487 -2.745 1.00 0.00 H new ATOM 0 HB3 LEU A 666 -2.931 -15.008 -1.873 1.00 0.00 H new ATOM 0 HG LEU A 666 -2.078 -12.291 -0.856 1.00 0.00 H new ATOM 0 HD11 LEU A 666 -3.840 -12.702 0.815 1.00 0.00 H new ATOM 0 HD12 LEU A 666 -4.482 -12.735 -0.844 1.00 0.00 H new ATOM 0 HD13 LEU A 666 -4.210 -14.258 0.035 1.00 0.00 H new ATOM 0 HD21 LEU A 666 -1.521 -13.405 1.272 1.00 0.00 H new ATOM 0 HD22 LEU A 666 -1.799 -14.989 0.509 1.00 0.00 H new ATOM 0 HD23 LEU A 666 -0.468 -13.951 -0.055 1.00 0.00 H new ATOM 932 N VAL B 651 7.793 8.930 -0.334 1.00 0.00 N ATOM 933 CA VAL B 651 8.372 7.794 -1.042 1.00 0.00 C ATOM 934 C VAL B 651 8.764 6.685 -0.073 1.00 0.00 C ATOM 935 O VAL B 651 8.476 5.512 -0.306 1.00 0.00 O ATOM 936 CB VAL B 651 9.611 8.213 -1.855 1.00 0.00 C ATOM 937 CG1 VAL B 651 10.201 7.015 -2.583 1.00 0.00 C ATOM 938 CG2 VAL B 651 9.256 9.321 -2.835 1.00 0.00 C ATOM 0 HA VAL B 651 7.608 7.422 -1.724 1.00 0.00 H new ATOM 0 HB VAL B 651 10.364 8.597 -1.166 1.00 0.00 H new ATOM 0 HG11 VAL B 651 11.076 7.330 -3.152 1.00 0.00 H new ATOM 0 HG12 VAL B 651 10.494 6.256 -1.857 1.00 0.00 H new ATOM 0 HG13 VAL B 651 9.457 6.599 -3.262 1.00 0.00 H new ATOM 0 HG21 VAL B 651 10.143 9.604 -3.401 1.00 0.00 H new ATOM 0 HG22 VAL B 651 8.486 8.967 -3.521 1.00 0.00 H new ATOM 0 HG23 VAL B 651 8.884 10.186 -2.287 1.00 0.00 H new ATOM 948 N GLY B 652 9.425 7.065 1.018 1.00 0.00 N ATOM 949 CA GLY B 652 9.846 6.090 2.007 1.00 0.00 C ATOM 950 C GLY B 652 8.679 5.328 2.604 1.00 0.00 C ATOM 951 O GLY B 652 8.760 4.118 2.810 1.00 0.00 O ATOM 0 H GLY B 652 9.676 8.030 1.234 1.00 0.00 H new ATOM 0 HA2 GLY B 652 10.538 5.385 1.546 1.00 0.00 H new ATOM 0 HA3 GLY B 652 10.390 6.597 2.804 1.00 0.00 H new ATOM 955 N ALA B 653 7.592 6.039 2.884 1.00 0.00 N ATOM 956 CA ALA B 653 6.404 5.423 3.461 1.00 0.00 C ATOM 957 C ALA B 653 5.675 4.566 2.432 1.00 0.00 C ATOM 958 O ALA B 653 5.253 3.447 2.727 1.00 0.00 O ATOM 959 CB ALA B 653 5.472 6.490 4.017 1.00 0.00 C ATOM 0 H ALA B 653 7.510 7.042 2.720 1.00 0.00 H new ATOM 0 HA ALA B 653 6.722 4.774 4.277 1.00 0.00 H new ATOM 0 HB1 ALA B 653 4.589 6.015 4.445 1.00 0.00 H new ATOM 0 HB2 ALA B 653 5.989 7.058 4.791 1.00 0.00 H new ATOM 0 HB3 ALA B 653 5.169 7.163 3.215 1.00 0.00 H new ATOM 965 N LEU B 654 5.530 5.097 1.223 1.00 0.00 N ATOM 966 CA LEU B 654 4.851 4.381 0.149 1.00 0.00 C ATOM 967 C LEU B 654 5.555 3.062 -0.156 1.00 0.00 C ATOM 968 O LEU B 654 4.915 2.014 -0.260 1.00 0.00 O ATOM 969 CB LEU B 654 4.795 5.245 -1.112 1.00 0.00 C ATOM 970 CG LEU B 654 3.850 6.447 -1.060 1.00 0.00 C ATOM 971 CD1 LEU B 654 4.287 7.512 -2.054 1.00 0.00 C ATOM 972 CD2 LEU B 654 2.418 6.012 -1.335 1.00 0.00 C ATOM 0 H LEU B 654 5.874 6.021 0.962 1.00 0.00 H new ATOM 0 HA LEU B 654 3.835 4.163 0.478 1.00 0.00 H new ATOM 0 HB2 LEU B 654 5.801 5.608 -1.325 1.00 0.00 H new ATOM 0 HB3 LEU B 654 4.500 4.612 -1.949 1.00 0.00 H new ATOM 0 HG LEU B 654 3.892 6.875 -0.059 1.00 0.00 H new ATOM 0 HD11 LEU B 654 3.603 8.359 -2.003 1.00 0.00 H new ATOM 0 HD12 LEU B 654 5.296 7.845 -1.811 1.00 0.00 H new ATOM 0 HD13 LEU B 654 4.275 7.096 -3.061 1.00 0.00 H new ATOM 0 HD21 LEU B 654 1.760 6.880 -1.294 1.00 0.00 H new ATOM 0 HD22 LEU B 654 2.359 5.558 -2.324 1.00 0.00 H new ATOM 0 HD23 LEU B 654 2.108 5.286 -0.584 1.00 0.00 H new ATOM 984 N LEU B 655 6.874 3.121 -0.297 1.00 0.00 N ATOM 985 CA LEU B 655 7.666 1.931 -0.587 1.00 0.00 C ATOM 986 C LEU B 655 7.577 0.924 0.555 1.00 0.00 C ATOM 987 O LEU B 655 7.352 -0.266 0.332 1.00 0.00 O ATOM 988 CB LEU B 655 9.127 2.314 -0.831 1.00 0.00 C ATOM 989 CG LEU B 655 9.416 3.063 -2.132 1.00 0.00 C ATOM 990 CD1 LEU B 655 10.891 3.424 -2.224 1.00 0.00 C ATOM 991 CD2 LEU B 655 8.993 2.230 -3.333 1.00 0.00 C ATOM 0 H LEU B 655 7.418 3.980 -0.215 1.00 0.00 H new ATOM 0 HA LEU B 655 7.262 1.467 -1.487 1.00 0.00 H new ATOM 0 HB2 LEU B 655 9.464 2.930 0.002 1.00 0.00 H new ATOM 0 HB3 LEU B 655 9.727 1.404 -0.818 1.00 0.00 H new ATOM 0 HG LEU B 655 8.836 3.986 -2.133 1.00 0.00 H new ATOM 0 HD11 LEU B 655 11.078 3.957 -3.157 1.00 0.00 H new ATOM 0 HD12 LEU B 655 11.163 4.060 -1.382 1.00 0.00 H new ATOM 0 HD13 LEU B 655 11.491 2.514 -2.200 1.00 0.00 H new ATOM 0 HD21 LEU B 655 9.206 2.779 -4.250 1.00 0.00 H new ATOM 0 HD22 LEU B 655 9.545 1.290 -3.336 1.00 0.00 H new ATOM 0 HD23 LEU B 655 7.924 2.023 -3.274 1.00 0.00 H new ATOM 1003 N LEU B 656 7.751 1.410 1.779 1.00 0.00 N ATOM 1004 CA LEU B 656 7.687 0.553 2.958 1.00 0.00 C ATOM 1005 C LEU B 656 6.302 -0.068 3.106 1.00 0.00 C ATOM 1006 O LEU B 656 6.168 -1.225 3.506 1.00 0.00 O ATOM 1007 CB LEU B 656 8.036 1.354 4.214 1.00 0.00 C ATOM 1008 CG LEU B 656 9.526 1.595 4.464 1.00 0.00 C ATOM 1009 CD1 LEU B 656 9.722 2.613 5.577 1.00 0.00 C ATOM 1010 CD2 LEU B 656 10.227 0.288 4.804 1.00 0.00 C ATOM 0 H LEU B 656 7.937 2.392 1.981 1.00 0.00 H new ATOM 0 HA LEU B 656 8.413 -0.250 2.833 1.00 0.00 H new ATOM 0 HB2 LEU B 656 7.537 2.321 4.154 1.00 0.00 H new ATOM 0 HB3 LEU B 656 7.622 0.835 5.078 1.00 0.00 H new ATOM 0 HG LEU B 656 9.969 1.995 3.552 1.00 0.00 H new ATOM 0 HD11 LEU B 656 10.788 2.772 5.741 1.00 0.00 H new ATOM 0 HD12 LEU B 656 9.254 3.556 5.294 1.00 0.00 H new ATOM 0 HD13 LEU B 656 9.265 2.242 6.494 1.00 0.00 H new ATOM 0 HD21 LEU B 656 11.286 0.478 4.979 1.00 0.00 H new ATOM 0 HD22 LEU B 656 9.782 -0.141 5.702 1.00 0.00 H new ATOM 0 HD23 LEU B 656 10.116 -0.411 3.975 1.00 0.00 H new ATOM 1022 N LEU B 657 5.274 0.708 2.779 1.00 0.00 N ATOM 1023 CA LEU B 657 3.898 0.233 2.873 1.00 0.00 C ATOM 1024 C LEU B 657 3.681 -0.989 1.987 1.00 0.00 C ATOM 1025 O LEU B 657 3.192 -2.023 2.445 1.00 0.00 O ATOM 1026 CB LEU B 657 2.926 1.345 2.473 1.00 0.00 C ATOM 1027 CG LEU B 657 2.618 2.386 3.550 1.00 0.00 C ATOM 1028 CD1 LEU B 657 2.067 3.657 2.922 1.00 0.00 C ATOM 1029 CD2 LEU B 657 1.637 1.825 4.570 1.00 0.00 C ATOM 0 H LEU B 657 5.367 1.668 2.447 1.00 0.00 H new ATOM 0 HA LEU B 657 3.709 -0.053 3.908 1.00 0.00 H new ATOM 0 HB2 LEU B 657 3.333 1.861 1.603 1.00 0.00 H new ATOM 0 HB3 LEU B 657 1.988 0.886 2.161 1.00 0.00 H new ATOM 0 HG LEU B 657 3.546 2.632 4.065 1.00 0.00 H new ATOM 0 HD11 LEU B 657 1.854 4.386 3.704 1.00 0.00 H new ATOM 0 HD12 LEU B 657 2.802 4.070 2.231 1.00 0.00 H new ATOM 0 HD13 LEU B 657 1.150 3.427 2.380 1.00 0.00 H new ATOM 0 HD21 LEU B 657 1.430 2.580 5.329 1.00 0.00 H new ATOM 0 HD22 LEU B 657 0.709 1.550 4.069 1.00 0.00 H new ATOM 0 HD23 LEU B 657 2.069 0.944 5.044 1.00 0.00 H new ATOM 1041 N LEU B 658 4.051 -0.866 0.717 1.00 0.00 N ATOM 1042 CA LEU B 658 3.900 -1.962 -0.233 1.00 0.00 C ATOM 1043 C LEU B 658 4.653 -3.201 0.240 1.00 0.00 C ATOM 1044 O LEU B 658 4.147 -4.320 0.149 1.00 0.00 O ATOM 1045 CB LEU B 658 4.407 -1.540 -1.614 1.00 0.00 C ATOM 1046 CG LEU B 658 3.441 -0.707 -2.457 1.00 0.00 C ATOM 1047 CD1 LEU B 658 4.190 0.023 -3.561 1.00 0.00 C ATOM 1048 CD2 LEU B 658 2.349 -1.589 -3.044 1.00 0.00 C ATOM 0 H LEU B 658 4.458 -0.018 0.322 1.00 0.00 H new ATOM 0 HA LEU B 658 2.840 -2.207 -0.301 1.00 0.00 H new ATOM 0 HB2 LEU B 658 5.327 -0.971 -1.483 1.00 0.00 H new ATOM 0 HB3 LEU B 658 4.665 -2.438 -2.175 1.00 0.00 H new ATOM 0 HG LEU B 658 2.972 0.036 -1.811 1.00 0.00 H new ATOM 0 HD11 LEU B 658 3.487 0.611 -4.151 1.00 0.00 H new ATOM 0 HD12 LEU B 658 4.935 0.685 -3.119 1.00 0.00 H new ATOM 0 HD13 LEU B 658 4.686 -0.703 -4.205 1.00 0.00 H new ATOM 0 HD21 LEU B 658 1.671 -0.979 -3.641 1.00 0.00 H new ATOM 0 HD22 LEU B 658 2.800 -2.355 -3.675 1.00 0.00 H new ATOM 0 HD23 LEU B 658 1.793 -2.066 -2.237 1.00 0.00 H new ATOM 1060 N VAL B 659 5.864 -2.994 0.748 1.00 0.00 N ATOM 1061 CA VAL B 659 6.685 -4.094 1.239 1.00 0.00 C ATOM 1062 C VAL B 659 6.027 -4.783 2.429 1.00 0.00 C ATOM 1063 O VAL B 659 6.122 -6.000 2.586 1.00 0.00 O ATOM 1064 CB VAL B 659 8.086 -3.606 1.653 1.00 0.00 C ATOM 1065 CG1 VAL B 659 8.939 -4.772 2.128 1.00 0.00 C ATOM 1066 CG2 VAL B 659 8.759 -2.877 0.499 1.00 0.00 C ATOM 0 H VAL B 659 6.298 -2.075 0.830 1.00 0.00 H new ATOM 0 HA VAL B 659 6.783 -4.806 0.420 1.00 0.00 H new ATOM 0 HB VAL B 659 7.978 -2.906 2.481 1.00 0.00 H new ATOM 0 HG11 VAL B 659 9.925 -4.408 2.416 1.00 0.00 H new ATOM 0 HG12 VAL B 659 8.462 -5.246 2.986 1.00 0.00 H new ATOM 0 HG13 VAL B 659 9.042 -5.499 1.323 1.00 0.00 H new ATOM 0 HG21 VAL B 659 9.748 -2.539 0.809 1.00 0.00 H new ATOM 0 HG22 VAL B 659 8.856 -3.553 -0.351 1.00 0.00 H new ATOM 0 HG23 VAL B 659 8.155 -2.016 0.211 1.00 0.00 H new ATOM 1076 N VAL B 660 5.358 -3.996 3.266 1.00 0.00 N ATOM 1077 CA VAL B 660 4.681 -4.530 4.441 1.00 0.00 C ATOM 1078 C VAL B 660 3.526 -5.442 4.044 1.00 0.00 C ATOM 1079 O VAL B 660 3.347 -6.518 4.614 1.00 0.00 O ATOM 1080 CB VAL B 660 4.143 -3.401 5.341 1.00 0.00 C ATOM 1081 CG1 VAL B 660 3.284 -3.972 6.458 1.00 0.00 C ATOM 1082 CG2 VAL B 660 5.291 -2.579 5.907 1.00 0.00 C ATOM 0 H VAL B 660 5.271 -2.986 3.152 1.00 0.00 H new ATOM 0 HA VAL B 660 5.421 -5.107 4.997 1.00 0.00 H new ATOM 0 HB VAL B 660 3.519 -2.743 4.736 1.00 0.00 H new ATOM 0 HG11 VAL B 660 2.913 -3.160 7.083 1.00 0.00 H new ATOM 0 HG12 VAL B 660 2.441 -4.513 6.028 1.00 0.00 H new ATOM 0 HG13 VAL B 660 3.881 -4.653 7.064 1.00 0.00 H new ATOM 0 HG21 VAL B 660 4.893 -1.786 6.540 1.00 0.00 H new ATOM 0 HG22 VAL B 660 5.943 -3.223 6.498 1.00 0.00 H new ATOM 0 HG23 VAL B 660 5.861 -2.138 5.089 1.00 0.00 H new ATOM 1092 N ALA B 661 2.745 -5.005 3.061 1.00 0.00 N ATOM 1093 CA ALA B 661 1.609 -5.784 2.585 1.00 0.00 C ATOM 1094 C ALA B 661 2.061 -7.124 2.016 1.00 0.00 C ATOM 1095 O ALA B 661 1.475 -8.166 2.313 1.00 0.00 O ATOM 1096 CB ALA B 661 0.833 -4.998 1.538 1.00 0.00 C ATOM 0 H ALA B 661 2.879 -4.116 2.579 1.00 0.00 H new ATOM 0 HA ALA B 661 0.955 -5.983 3.434 1.00 0.00 H new ATOM 0 HB1 ALA B 661 -0.013 -5.591 1.191 1.00 0.00 H new ATOM 0 HB2 ALA B 661 0.469 -4.069 1.976 1.00 0.00 H new ATOM 0 HB3 ALA B 661 1.486 -4.770 0.696 1.00 0.00 H new ATOM 1102 N LEU B 662 3.106 -7.091 1.197 1.00 0.00 N ATOM 1103 CA LEU B 662 3.637 -8.305 0.585 1.00 0.00 C ATOM 1104 C LEU B 662 4.086 -9.300 1.650 1.00 0.00 C ATOM 1105 O LEU B 662 3.712 -10.472 1.616 1.00 0.00 O ATOM 1106 CB LEU B 662 4.809 -7.964 -0.337 1.00 0.00 C ATOM 1107 CG LEU B 662 4.440 -7.439 -1.725 1.00 0.00 C ATOM 1108 CD1 LEU B 662 5.654 -6.820 -2.401 1.00 0.00 C ATOM 1109 CD2 LEU B 662 3.863 -8.556 -2.582 1.00 0.00 C ATOM 0 H LEU B 662 3.603 -6.238 0.941 1.00 0.00 H new ATOM 0 HA LEU B 662 2.842 -8.764 -0.003 1.00 0.00 H new ATOM 0 HB2 LEU B 662 5.430 -7.218 0.159 1.00 0.00 H new ATOM 0 HB3 LEU B 662 5.421 -8.858 -0.459 1.00 0.00 H new ATOM 0 HG LEU B 662 3.680 -6.667 -1.610 1.00 0.00 H new ATOM 0 HD11 LEU B 662 5.373 -6.452 -3.388 1.00 0.00 H new ATOM 0 HD12 LEU B 662 6.024 -5.992 -1.797 1.00 0.00 H new ATOM 0 HD13 LEU B 662 6.436 -7.572 -2.504 1.00 0.00 H new ATOM 0 HD21 LEU B 662 3.606 -8.164 -3.566 1.00 0.00 H new ATOM 0 HD22 LEU B 662 4.601 -9.351 -2.689 1.00 0.00 H new ATOM 0 HD23 LEU B 662 2.968 -8.955 -2.105 1.00 0.00 H new