USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 249 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 650 MET CE :methyl -157:sc= -0.239 (180deg=-0.874) USER MOD ----------------------------------------------------------------- ATOM 213 N MET A 650 -4.221 10.915 -2.169 1.00 0.00 N ATOM 214 CA MET A 650 -3.177 10.250 -1.398 1.00 0.00 C ATOM 215 C MET A 650 -3.732 9.029 -0.672 1.00 0.00 C ATOM 216 O MET A 650 -3.147 7.946 -0.722 1.00 0.00 O ATOM 217 CB MET A 650 -2.562 11.222 -0.389 1.00 0.00 C ATOM 218 CG MET A 650 -1.896 12.427 -1.033 1.00 0.00 C ATOM 219 SD MET A 650 -0.576 11.964 -2.172 1.00 0.00 S ATOM 220 CE MET A 650 0.328 10.779 -1.179 1.00 0.00 C ATOM 0 HA MET A 650 -2.403 9.918 -2.090 1.00 0.00 H new ATOM 0 HB2 MET A 650 -3.341 11.568 0.291 1.00 0.00 H new ATOM 0 HB3 MET A 650 -1.826 10.690 0.214 1.00 0.00 H new ATOM 0 HG2 MET A 650 -2.646 13.009 -1.569 1.00 0.00 H new ATOM 0 HG3 MET A 650 -1.489 13.072 -0.254 1.00 0.00 H new ATOM 0 HE1 MET A 650 1.354 10.708 -1.541 1.00 0.00 H new ATOM 0 HE2 MET A 650 0.332 11.104 -0.139 1.00 0.00 H new ATOM 0 HE3 MET A 650 -0.151 9.803 -1.252 1.00 0.00 H new ATOM 230 N VAL A 651 -4.862 9.210 0.003 1.00 0.00 N ATOM 231 CA VAL A 651 -5.496 8.122 0.739 1.00 0.00 C ATOM 232 C VAL A 651 -5.896 6.986 -0.196 1.00 0.00 C ATOM 233 O VAL A 651 -5.659 5.815 0.096 1.00 0.00 O ATOM 234 CB VAL A 651 -6.744 8.610 1.498 1.00 0.00 C ATOM 235 CG1 VAL A 651 -7.380 7.465 2.272 1.00 0.00 C ATOM 236 CG2 VAL A 651 -6.385 9.759 2.429 1.00 0.00 C ATOM 0 H VAL A 651 -5.358 10.100 0.056 1.00 0.00 H new ATOM 0 HA VAL A 651 -4.762 7.757 1.458 1.00 0.00 H new ATOM 0 HB VAL A 651 -7.471 8.974 0.772 1.00 0.00 H new ATOM 0 HG11 VAL A 651 -8.260 7.829 2.802 1.00 0.00 H new ATOM 0 HG12 VAL A 651 -7.674 6.676 1.579 1.00 0.00 H new ATOM 0 HG13 VAL A 651 -6.662 7.068 2.990 1.00 0.00 H new ATOM 0 HG21 VAL A 651 -7.278 10.092 2.958 1.00 0.00 H new ATOM 0 HG22 VAL A 651 -5.640 9.423 3.151 1.00 0.00 H new ATOM 0 HG23 VAL A 651 -5.979 10.586 1.847 1.00 0.00 H new ATOM 246 N GLY A 652 -6.504 7.341 -1.324 1.00 0.00 N ATOM 247 CA GLY A 652 -6.927 6.340 -2.286 1.00 0.00 C ATOM 248 C GLY A 652 -5.765 5.538 -2.837 1.00 0.00 C ATOM 249 O GLY A 652 -5.867 4.324 -3.009 1.00 0.00 O ATOM 0 H GLY A 652 -6.711 8.304 -1.589 1.00 0.00 H new ATOM 0 HA2 GLY A 652 -7.639 5.664 -1.813 1.00 0.00 H new ATOM 0 HA3 GLY A 652 -7.449 6.829 -3.108 1.00 0.00 H new ATOM 253 N ALA A 653 -4.658 6.218 -3.115 1.00 0.00 N ATOM 254 CA ALA A 653 -3.472 5.561 -3.650 1.00 0.00 C ATOM 255 C ALA A 653 -2.791 4.708 -2.586 1.00 0.00 C ATOM 256 O ALA A 653 -2.362 3.585 -2.856 1.00 0.00 O ATOM 257 CB ALA A 653 -2.501 6.593 -4.203 1.00 0.00 C ATOM 0 H ALA A 653 -4.558 7.224 -2.979 1.00 0.00 H new ATOM 0 HA ALA A 653 -3.786 4.903 -4.460 1.00 0.00 H new ATOM 0 HB1 ALA A 653 -1.620 6.088 -4.599 1.00 0.00 H new ATOM 0 HB2 ALA A 653 -2.985 7.157 -5.000 1.00 0.00 H new ATOM 0 HB3 ALA A 653 -2.201 7.274 -3.407 1.00 0.00 H new ATOM 263 N LEU A 654 -2.692 5.247 -1.376 1.00 0.00 N ATOM 264 CA LEU A 654 -2.062 4.535 -0.269 1.00 0.00 C ATOM 265 C LEU A 654 -2.812 3.245 0.046 1.00 0.00 C ATOM 266 O LEU A 654 -2.208 2.180 0.184 1.00 0.00 O ATOM 267 CB LEU A 654 -2.010 5.425 0.973 1.00 0.00 C ATOM 268 CG LEU A 654 -1.080 6.636 0.893 1.00 0.00 C ATOM 269 CD1 LEU A 654 -1.517 7.711 1.876 1.00 0.00 C ATOM 270 CD2 LEU A 654 0.360 6.221 1.158 1.00 0.00 C ATOM 0 H LEU A 654 -3.040 6.175 -1.136 1.00 0.00 H new ATOM 0 HA LEU A 654 -1.045 4.279 -0.567 1.00 0.00 H new ATOM 0 HB2 LEU A 654 -3.019 5.780 1.183 1.00 0.00 H new ATOM 0 HB3 LEU A 654 -1.704 4.813 1.821 1.00 0.00 H new ATOM 0 HG LEU A 654 -1.138 7.049 -0.114 1.00 0.00 H new ATOM 0 HD11 LEU A 654 -0.843 8.565 1.805 1.00 0.00 H new ATOM 0 HD12 LEU A 654 -2.532 8.029 1.640 1.00 0.00 H new ATOM 0 HD13 LEU A 654 -1.489 7.310 2.889 1.00 0.00 H new ATOM 0 HD21 LEU A 654 1.008 7.096 1.097 1.00 0.00 H new ATOM 0 HD22 LEU A 654 0.435 5.783 2.153 1.00 0.00 H new ATOM 0 HD23 LEU A 654 0.670 5.487 0.414 1.00 0.00 H new ATOM 282 N LEU A 655 -4.132 3.346 0.157 1.00 0.00 N ATOM 283 CA LEU A 655 -4.966 2.187 0.454 1.00 0.00 C ATOM 284 C LEU A 655 -4.900 1.165 -0.676 1.00 0.00 C ATOM 285 O LEU A 655 -4.737 -0.033 -0.436 1.00 0.00 O ATOM 286 CB LEU A 655 -6.416 2.621 0.679 1.00 0.00 C ATOM 287 CG LEU A 655 -6.688 3.411 1.960 1.00 0.00 C ATOM 288 CD1 LEU A 655 -8.149 3.828 2.029 1.00 0.00 C ATOM 289 CD2 LEU A 655 -6.307 2.591 3.183 1.00 0.00 C ATOM 0 H LEU A 655 -4.648 4.219 0.046 1.00 0.00 H new ATOM 0 HA LEU A 655 -4.587 1.721 1.364 1.00 0.00 H new ATOM 0 HB2 LEU A 655 -6.729 3.227 -0.171 1.00 0.00 H new ATOM 0 HB3 LEU A 655 -7.044 1.730 0.685 1.00 0.00 H new ATOM 0 HG LEU A 655 -6.074 4.312 1.946 1.00 0.00 H new ATOM 0 HD11 LEU A 655 -8.324 4.389 2.947 1.00 0.00 H new ATOM 0 HD12 LEU A 655 -8.390 4.454 1.170 1.00 0.00 H new ATOM 0 HD13 LEU A 655 -8.782 2.940 2.020 1.00 0.00 H new ATOM 0 HD21 LEU A 655 -6.507 3.169 4.085 1.00 0.00 H new ATOM 0 HD22 LEU A 655 -6.894 1.673 3.203 1.00 0.00 H new ATOM 0 HD23 LEU A 655 -5.246 2.343 3.139 1.00 0.00 H new ATOM 301 N LEU A 656 -5.025 1.644 -1.909 1.00 0.00 N ATOM 302 CA LEU A 656 -4.977 0.772 -3.077 1.00 0.00 C ATOM 303 C LEU A 656 -3.613 0.099 -3.198 1.00 0.00 C ATOM 304 O LEU A 656 -3.519 -1.078 -3.549 1.00 0.00 O ATOM 305 CB LEU A 656 -5.279 1.570 -4.347 1.00 0.00 C ATOM 306 CG LEU A 656 -6.756 1.848 -4.629 1.00 0.00 C ATOM 307 CD1 LEU A 656 -6.902 2.886 -5.730 1.00 0.00 C ATOM 308 CD2 LEU A 656 -7.478 0.563 -5.005 1.00 0.00 C ATOM 0 H LEU A 656 -5.160 2.632 -2.125 1.00 0.00 H new ATOM 0 HA LEU A 656 -5.734 -0.002 -2.953 1.00 0.00 H new ATOM 0 HB2 LEU A 656 -4.755 2.524 -4.286 1.00 0.00 H new ATOM 0 HB3 LEU A 656 -4.862 1.032 -5.198 1.00 0.00 H new ATOM 0 HG LEU A 656 -7.212 2.244 -3.722 1.00 0.00 H new ATOM 0 HD11 LEU A 656 -7.960 3.071 -5.917 1.00 0.00 H new ATOM 0 HD12 LEU A 656 -6.420 3.814 -5.422 1.00 0.00 H new ATOM 0 HD13 LEU A 656 -6.431 2.518 -6.642 1.00 0.00 H new ATOM 0 HD21 LEU A 656 -8.528 0.780 -5.202 1.00 0.00 H new ATOM 0 HD22 LEU A 656 -7.021 0.137 -5.898 1.00 0.00 H new ATOM 0 HD23 LEU A 656 -7.403 -0.150 -4.184 1.00 0.00 H new ATOM 320 N LEU A 657 -2.559 0.852 -2.904 1.00 0.00 N ATOM 321 CA LEU A 657 -1.200 0.328 -2.977 1.00 0.00 C ATOM 322 C LEU A 657 -1.033 -0.884 -2.066 1.00 0.00 C ATOM 323 O LEU A 657 -0.577 -1.942 -2.500 1.00 0.00 O ATOM 324 CB LEU A 657 -0.192 1.413 -2.592 1.00 0.00 C ATOM 325 CG LEU A 657 0.160 2.421 -3.687 1.00 0.00 C ATOM 326 CD1 LEU A 657 0.749 3.684 -3.079 1.00 0.00 C ATOM 327 CD2 LEU A 657 1.129 1.805 -4.686 1.00 0.00 C ATOM 0 H LEU A 657 -2.619 1.828 -2.613 1.00 0.00 H new ATOM 0 HA LEU A 657 -1.013 0.015 -4.004 1.00 0.00 H new ATOM 0 HB2 LEU A 657 -0.586 1.960 -1.736 1.00 0.00 H new ATOM 0 HB3 LEU A 657 0.727 0.927 -2.264 1.00 0.00 H new ATOM 0 HG LEU A 657 -0.754 2.690 -4.216 1.00 0.00 H new ATOM 0 HD11 LEU A 657 0.994 4.390 -3.873 1.00 0.00 H new ATOM 0 HD12 LEU A 657 0.023 4.135 -2.403 1.00 0.00 H new ATOM 0 HD13 LEU A 657 1.654 3.433 -2.525 1.00 0.00 H new ATOM 0 HD21 LEU A 657 1.369 2.536 -5.458 1.00 0.00 H new ATOM 0 HD22 LEU A 657 2.043 1.508 -4.171 1.00 0.00 H new ATOM 0 HD23 LEU A 657 0.670 0.929 -5.145 1.00 0.00 H new ATOM 339 N LEU A 658 -1.407 -0.722 -0.802 1.00 0.00 N ATOM 340 CA LEU A 658 -1.302 -1.804 0.172 1.00 0.00 C ATOM 341 C LEU A 658 -2.110 -3.018 -0.274 1.00 0.00 C ATOM 342 O LEU A 658 -1.678 -4.159 -0.108 1.00 0.00 O ATOM 343 CB LEU A 658 -1.786 -1.331 1.544 1.00 0.00 C ATOM 344 CG LEU A 658 -0.779 -0.531 2.371 1.00 0.00 C ATOM 345 CD1 LEU A 658 -1.492 0.281 3.441 1.00 0.00 C ATOM 346 CD2 LEU A 658 0.251 -1.458 3.000 1.00 0.00 C ATOM 0 H LEU A 658 -1.786 0.148 -0.427 1.00 0.00 H new ATOM 0 HA LEU A 658 -0.254 -2.094 0.244 1.00 0.00 H new ATOM 0 HB2 LEU A 658 -2.677 -0.719 1.402 1.00 0.00 H new ATOM 0 HB3 LEU A 658 -2.088 -2.205 2.122 1.00 0.00 H new ATOM 0 HG LEU A 658 -0.259 0.159 1.707 1.00 0.00 H new ATOM 0 HD11 LEU A 658 -0.759 0.844 4.019 1.00 0.00 H new ATOM 0 HD12 LEU A 658 -2.190 0.972 2.968 1.00 0.00 H new ATOM 0 HD13 LEU A 658 -2.039 -0.390 4.103 1.00 0.00 H new ATOM 0 HD21 LEU A 658 0.959 -0.871 3.585 1.00 0.00 H new ATOM 0 HD22 LEU A 658 -0.252 -2.173 3.651 1.00 0.00 H new ATOM 0 HD23 LEU A 658 0.785 -1.995 2.216 1.00 0.00 H new ATOM 358 N VAL A 659 -3.284 -2.765 -0.843 1.00 0.00 N ATOM 359 CA VAL A 659 -4.151 -3.837 -1.316 1.00 0.00 C ATOM 360 C VAL A 659 -3.522 -4.574 -2.493 1.00 0.00 C ATOM 361 O VAL A 659 -3.669 -5.789 -2.629 1.00 0.00 O ATOM 362 CB VAL A 659 -5.530 -3.298 -1.740 1.00 0.00 C ATOM 363 CG1 VAL A 659 -6.419 -4.431 -2.231 1.00 0.00 C ATOM 364 CG2 VAL A 659 -6.189 -2.554 -0.588 1.00 0.00 C ATOM 0 H VAL A 659 -3.657 -1.827 -0.988 1.00 0.00 H new ATOM 0 HA VAL A 659 -4.280 -4.530 -0.484 1.00 0.00 H new ATOM 0 HB VAL A 659 -5.389 -2.596 -2.562 1.00 0.00 H new ATOM 0 HG11 VAL A 659 -7.389 -4.031 -2.526 1.00 0.00 H new ATOM 0 HG12 VAL A 659 -5.951 -4.916 -3.088 1.00 0.00 H new ATOM 0 HG13 VAL A 659 -6.555 -5.159 -1.432 1.00 0.00 H new ATOM 0 HG21 VAL A 659 -7.162 -2.180 -0.906 1.00 0.00 H new ATOM 0 HG22 VAL A 659 -6.318 -3.231 0.256 1.00 0.00 H new ATOM 0 HG23 VAL A 659 -5.559 -1.717 -0.288 1.00 0.00 H new ATOM 374 N VAL A 660 -2.819 -3.831 -3.342 1.00 0.00 N ATOM 375 CA VAL A 660 -2.165 -4.414 -4.507 1.00 0.00 C ATOM 376 C VAL A 660 -1.048 -5.365 -4.093 1.00 0.00 C ATOM 377 O VAL A 660 -0.917 -6.460 -4.638 1.00 0.00 O ATOM 378 CB VAL A 660 -1.582 -3.324 -5.427 1.00 0.00 C ATOM 379 CG1 VAL A 660 -0.781 -3.952 -6.557 1.00 0.00 C ATOM 380 CG2 VAL A 660 -2.692 -2.441 -5.975 1.00 0.00 C ATOM 0 H VAL A 660 -2.688 -2.824 -3.245 1.00 0.00 H new ATOM 0 HA VAL A 660 -2.927 -4.970 -5.052 1.00 0.00 H new ATOM 0 HB VAL A 660 -0.908 -2.699 -4.841 1.00 0.00 H new ATOM 0 HG11 VAL A 660 -0.377 -3.167 -7.196 1.00 0.00 H new ATOM 0 HG12 VAL A 660 0.038 -4.538 -6.140 1.00 0.00 H new ATOM 0 HG13 VAL A 660 -1.429 -4.601 -7.145 1.00 0.00 H new ATOM 0 HG21 VAL A 660 -2.263 -1.677 -6.623 1.00 0.00 H new ATOM 0 HG22 VAL A 660 -3.392 -3.050 -6.547 1.00 0.00 H new ATOM 0 HG23 VAL A 660 -3.218 -1.963 -5.149 1.00 0.00 H new ATOM 390 N ALA A 661 -0.245 -4.939 -3.123 1.00 0.00 N ATOM 391 CA ALA A 661 0.860 -5.753 -2.633 1.00 0.00 C ATOM 392 C ALA A 661 0.352 -7.050 -2.011 1.00 0.00 C ATOM 393 O ALA A 661 0.906 -8.124 -2.250 1.00 0.00 O ATOM 394 CB ALA A 661 1.686 -4.969 -1.624 1.00 0.00 C ATOM 0 H ALA A 661 -0.340 -4.034 -2.661 1.00 0.00 H new ATOM 0 HA ALA A 661 1.493 -6.011 -3.482 1.00 0.00 H new ATOM 0 HB1 ALA A 661 2.508 -5.589 -1.266 1.00 0.00 H new ATOM 0 HB2 ALA A 661 2.087 -4.074 -2.099 1.00 0.00 H new ATOM 0 HB3 ALA A 661 1.056 -4.682 -0.783 1.00 0.00 H new ATOM 400 N LEU A 662 -0.703 -6.943 -1.211 1.00 0.00 N ATOM 401 CA LEU A 662 -1.286 -8.108 -0.554 1.00 0.00 C ATOM 402 C LEU A 662 -1.754 -9.135 -1.580 1.00 0.00 C ATOM 403 O LEU A 662 -1.433 -10.318 -1.480 1.00 0.00 O ATOM 404 CB LEU A 662 -2.458 -7.684 0.333 1.00 0.00 C ATOM 405 CG LEU A 662 -2.091 -7.112 1.703 1.00 0.00 C ATOM 406 CD1 LEU A 662 -3.330 -6.585 2.411 1.00 0.00 C ATOM 407 CD2 LEU A 662 -1.397 -8.166 2.552 1.00 0.00 C ATOM 0 H LEU A 662 -1.172 -6.062 -1.002 1.00 0.00 H new ATOM 0 HA LEU A 662 -0.517 -8.568 0.066 1.00 0.00 H new ATOM 0 HB2 LEU A 662 -3.043 -6.938 -0.205 1.00 0.00 H new ATOM 0 HB3 LEU A 662 -3.105 -8.548 0.484 1.00 0.00 H new ATOM 0 HG LEU A 662 -1.401 -6.281 1.556 1.00 0.00 H new ATOM 0 HD11 LEU A 662 -3.049 -6.182 3.384 1.00 0.00 H new ATOM 0 HD12 LEU A 662 -3.785 -5.798 1.810 1.00 0.00 H new ATOM 0 HD13 LEU A 662 -4.044 -7.397 2.547 1.00 0.00 H new ATOM 0 HD21 LEU A 662 -1.143 -7.741 3.523 1.00 0.00 H new ATOM 0 HD22 LEU A 662 -2.063 -9.018 2.691 1.00 0.00 H new ATOM 0 HD23 LEU A 662 -0.487 -8.495 2.051 1.00 0.00 H new ATOM 419 N GLY A 663 -2.515 -8.672 -2.567 1.00 0.00 N ATOM 420 CA GLY A 663 -3.014 -9.563 -3.599 1.00 0.00 C ATOM 421 C GLY A 663 -1.901 -10.298 -4.318 1.00 0.00 C ATOM 422 O GLY A 663 -1.971 -11.513 -4.507 1.00 0.00 O ATOM 0 H GLY A 663 -2.795 -7.697 -2.671 1.00 0.00 H new ATOM 0 HA2 GLY A 663 -3.694 -10.288 -3.151 1.00 0.00 H new ATOM 0 HA3 GLY A 663 -3.592 -8.988 -4.322 1.00 0.00 H new ATOM 426 N ILE A 664 -0.872 -9.561 -4.722 1.00 0.00 N ATOM 427 CA ILE A 664 0.261 -10.150 -5.425 1.00 0.00 C ATOM 428 C ILE A 664 0.892 -11.272 -4.608 1.00 0.00 C ATOM 429 O ILE A 664 1.099 -12.377 -5.107 1.00 0.00 O ATOM 430 CB ILE A 664 1.336 -9.096 -5.745 1.00 0.00 C ATOM 431 CG1 ILE A 664 0.750 -7.987 -6.621 1.00 0.00 C ATOM 432 CG2 ILE A 664 2.528 -9.746 -6.431 1.00 0.00 C ATOM 433 CD1 ILE A 664 1.446 -6.654 -6.455 1.00 0.00 C ATOM 0 H ILE A 664 -0.800 -8.554 -4.574 1.00 0.00 H new ATOM 0 HA ILE A 664 -0.125 -10.557 -6.359 1.00 0.00 H new ATOM 0 HB ILE A 664 1.677 -8.652 -4.810 1.00 0.00 H new ATOM 0 HG12 ILE A 664 0.809 -8.291 -7.666 1.00 0.00 H new ATOM 0 HG13 ILE A 664 -0.307 -7.868 -6.383 1.00 0.00 H new ATOM 0 HG21 ILE A 664 3.279 -8.988 -6.651 1.00 0.00 H new ATOM 0 HG22 ILE A 664 2.957 -10.503 -5.775 1.00 0.00 H new ATOM 0 HG23 ILE A 664 2.202 -10.214 -7.360 1.00 0.00 H new ATOM 0 HD11 ILE A 664 0.978 -5.916 -7.106 1.00 0.00 H new ATOM 0 HD12 ILE A 664 1.364 -6.327 -5.418 1.00 0.00 H new ATOM 0 HD13 ILE A 664 2.498 -6.757 -6.721 1.00 0.00 H new ATOM 445 N GLY A 665 1.194 -10.980 -3.346 1.00 0.00 N ATOM 446 CA GLY A 665 1.797 -11.975 -2.478 1.00 0.00 C ATOM 447 C GLY A 665 0.988 -13.256 -2.415 1.00 0.00 C ATOM 448 O GLY A 665 1.530 -14.350 -2.577 1.00 0.00 O ATOM 0 H GLY A 665 1.032 -10.072 -2.910 1.00 0.00 H new ATOM 0 HA2 GLY A 665 2.802 -12.201 -2.833 1.00 0.00 H new ATOM 0 HA3 GLY A 665 1.899 -11.563 -1.474 1.00 0.00 H new ATOM 452 N LEU A 666 -0.312 -13.121 -2.177 1.00 0.00 N ATOM 453 CA LEU A 666 -1.198 -14.277 -2.091 1.00 0.00 C ATOM 454 C LEU A 666 -1.140 -15.104 -3.371 1.00 0.00 C ATOM 455 O LEU A 666 -1.232 -16.331 -3.335 1.00 0.00 O ATOM 456 CB LEU A 666 -2.635 -13.825 -1.826 1.00 0.00 C ATOM 457 CG LEU A 666 -2.880 -13.117 -0.493 1.00 0.00 C ATOM 458 CD1 LEU A 666 -4.361 -12.819 -0.312 1.00 0.00 C ATOM 459 CD2 LEU A 666 -2.359 -13.959 0.662 1.00 0.00 C ATOM 0 H LEU A 666 -0.776 -12.223 -2.040 1.00 0.00 H new ATOM 0 HA LEU A 666 -0.862 -14.900 -1.262 1.00 0.00 H new ATOM 0 HB2 LEU A 666 -2.939 -13.156 -2.631 1.00 0.00 H new ATOM 0 HB3 LEU A 666 -3.285 -14.699 -1.875 1.00 0.00 H new ATOM 0 HG LEU A 666 -2.338 -12.172 -0.500 1.00 0.00 H new ATOM 0 HD11 LEU A 666 -4.517 -12.315 0.642 1.00 0.00 H new ATOM 0 HD12 LEU A 666 -4.704 -12.176 -1.122 1.00 0.00 H new ATOM 0 HD13 LEU A 666 -4.924 -13.752 -0.326 1.00 0.00 H new ATOM 0 HD21 LEU A 666 -2.542 -13.439 1.603 1.00 0.00 H new ATOM 0 HD22 LEU A 666 -2.873 -14.920 0.672 1.00 0.00 H new ATOM 0 HD23 LEU A 666 -1.288 -14.122 0.540 1.00 0.00 H new ATOM 932 N VAL B 651 7.840 8.981 -0.040 1.00 0.00 N ATOM 933 CA VAL B 651 8.441 7.872 -0.771 1.00 0.00 C ATOM 934 C VAL B 651 8.779 6.716 0.164 1.00 0.00 C ATOM 935 O VAL B 651 8.490 5.558 -0.134 1.00 0.00 O ATOM 936 CB VAL B 651 9.720 8.313 -1.507 1.00 0.00 C ATOM 937 CG1 VAL B 651 10.330 7.143 -2.264 1.00 0.00 C ATOM 938 CG2 VAL B 651 9.420 9.470 -2.448 1.00 0.00 C ATOM 0 HA VAL B 651 7.705 7.540 -1.503 1.00 0.00 H new ATOM 0 HB VAL B 651 10.445 8.654 -0.768 1.00 0.00 H new ATOM 0 HG11 VAL B 651 11.233 7.473 -2.778 1.00 0.00 H new ATOM 0 HG12 VAL B 651 10.582 6.348 -1.563 1.00 0.00 H new ATOM 0 HG13 VAL B 651 9.613 6.769 -2.995 1.00 0.00 H new ATOM 0 HG21 VAL B 651 10.335 9.769 -2.960 1.00 0.00 H new ATOM 0 HG22 VAL B 651 8.678 9.158 -3.183 1.00 0.00 H new ATOM 0 HG23 VAL B 651 9.032 10.313 -1.876 1.00 0.00 H new ATOM 948 N GLY B 652 9.392 7.039 1.299 1.00 0.00 N ATOM 949 CA GLY B 652 9.759 6.017 2.261 1.00 0.00 C ATOM 950 C GLY B 652 8.556 5.265 2.795 1.00 0.00 C ATOM 951 O GLY B 652 8.604 4.047 2.969 1.00 0.00 O ATOM 0 H GLY B 652 9.641 7.991 1.569 1.00 0.00 H new ATOM 0 HA2 GLY B 652 10.446 5.312 1.793 1.00 0.00 H new ATOM 0 HA3 GLY B 652 10.293 6.479 3.091 1.00 0.00 H new ATOM 955 N ALA B 653 7.474 5.991 3.057 1.00 0.00 N ATOM 956 CA ALA B 653 6.254 5.385 3.574 1.00 0.00 C ATOM 957 C ALA B 653 5.553 4.560 2.499 1.00 0.00 C ATOM 958 O ALA B 653 5.082 3.452 2.761 1.00 0.00 O ATOM 959 CB ALA B 653 5.319 6.458 4.112 1.00 0.00 C ATOM 0 H ALA B 653 7.418 7.000 2.919 1.00 0.00 H new ATOM 0 HA ALA B 653 6.527 4.715 4.389 1.00 0.00 H new ATOM 0 HB1 ALA B 653 4.412 5.991 4.495 1.00 0.00 H new ATOM 0 HB2 ALA B 653 5.814 7.002 4.916 1.00 0.00 H new ATOM 0 HB3 ALA B 653 5.060 7.150 3.311 1.00 0.00 H new ATOM 965 N LEU B 654 5.485 5.107 1.291 1.00 0.00 N ATOM 966 CA LEU B 654 4.840 4.422 0.176 1.00 0.00 C ATOM 967 C LEU B 654 5.556 3.114 -0.147 1.00 0.00 C ATOM 968 O LEU B 654 4.923 2.069 -0.300 1.00 0.00 O ATOM 969 CB LEU B 654 4.819 5.324 -1.059 1.00 0.00 C ATOM 970 CG LEU B 654 3.929 6.564 -0.970 1.00 0.00 C ATOM 971 CD1 LEU B 654 4.403 7.633 -1.943 1.00 0.00 C ATOM 972 CD2 LEU B 654 2.477 6.200 -1.241 1.00 0.00 C ATOM 0 H LEU B 654 5.868 6.023 1.058 1.00 0.00 H new ATOM 0 HA LEU B 654 3.815 4.191 0.467 1.00 0.00 H new ATOM 0 HB2 LEU B 654 5.839 5.648 -1.265 1.00 0.00 H new ATOM 0 HB3 LEU B 654 4.495 4.729 -1.913 1.00 0.00 H new ATOM 0 HG LEU B 654 3.999 6.965 0.041 1.00 0.00 H new ATOM 0 HD11 LEU B 654 3.757 8.508 -1.865 1.00 0.00 H new ATOM 0 HD12 LEU B 654 5.428 7.916 -1.702 1.00 0.00 H new ATOM 0 HD13 LEU B 654 4.364 7.243 -2.960 1.00 0.00 H new ATOM 0 HD21 LEU B 654 1.859 7.095 -1.173 1.00 0.00 H new ATOM 0 HD22 LEU B 654 2.389 5.773 -2.240 1.00 0.00 H new ATOM 0 HD23 LEU B 654 2.141 5.470 -0.504 1.00 0.00 H new ATOM 984 N LEU B 655 6.879 3.180 -0.248 1.00 0.00 N ATOM 985 CA LEU B 655 7.683 2.000 -0.550 1.00 0.00 C ATOM 986 C LEU B 655 7.580 0.970 0.569 1.00 0.00 C ATOM 987 O LEU B 655 7.395 -0.221 0.316 1.00 0.00 O ATOM 988 CB LEU B 655 9.145 2.396 -0.762 1.00 0.00 C ATOM 989 CG LEU B 655 9.451 3.176 -2.041 1.00 0.00 C ATOM 990 CD1 LEU B 655 10.927 3.537 -2.107 1.00 0.00 C ATOM 991 CD2 LEU B 655 9.041 2.373 -3.267 1.00 0.00 C ATOM 0 H LEU B 655 7.418 4.037 -0.125 1.00 0.00 H new ATOM 0 HA LEU B 655 7.298 1.553 -1.466 1.00 0.00 H new ATOM 0 HB2 LEU B 655 9.465 2.995 0.090 1.00 0.00 H new ATOM 0 HB3 LEU B 655 9.750 1.489 -0.760 1.00 0.00 H new ATOM 0 HG LEU B 655 8.873 4.100 -2.027 1.00 0.00 H new ATOM 0 HD11 LEU B 655 11.125 4.092 -3.024 1.00 0.00 H new ATOM 0 HD12 LEU B 655 11.190 4.153 -1.247 1.00 0.00 H new ATOM 0 HD13 LEU B 655 11.525 2.626 -2.098 1.00 0.00 H new ATOM 0 HD21 LEU B 655 9.266 2.944 -4.168 1.00 0.00 H new ATOM 0 HD22 LEU B 655 9.591 1.432 -3.286 1.00 0.00 H new ATOM 0 HD23 LEU B 655 7.971 2.167 -3.226 1.00 0.00 H new ATOM 1003 N LEU B 656 7.699 1.435 1.808 1.00 0.00 N ATOM 1004 CA LEU B 656 7.618 0.554 2.968 1.00 0.00 C ATOM 1005 C LEU B 656 6.234 -0.077 3.075 1.00 0.00 C ATOM 1006 O LEU B 656 6.101 -1.256 3.407 1.00 0.00 O ATOM 1007 CB LEU B 656 7.937 1.331 4.246 1.00 0.00 C ATOM 1008 CG LEU B 656 9.420 1.564 4.538 1.00 0.00 C ATOM 1009 CD1 LEU B 656 9.592 2.386 5.805 1.00 0.00 C ATOM 1010 CD2 LEU B 656 10.155 0.237 4.656 1.00 0.00 C ATOM 0 H LEU B 656 7.852 2.418 2.035 1.00 0.00 H new ATOM 0 HA LEU B 656 8.352 -0.242 2.842 1.00 0.00 H new ATOM 0 HB2 LEU B 656 7.442 2.300 4.191 1.00 0.00 H new ATOM 0 HB3 LEU B 656 7.501 0.797 5.090 1.00 0.00 H new ATOM 0 HG LEU B 656 9.851 2.122 3.707 1.00 0.00 H new ATOM 0 HD11 LEU B 656 10.654 2.541 5.997 1.00 0.00 H new ATOM 0 HD12 LEU B 656 9.100 3.351 5.682 1.00 0.00 H new ATOM 0 HD13 LEU B 656 9.145 1.856 6.646 1.00 0.00 H new ATOM 0 HD21 LEU B 656 11.209 0.422 4.864 1.00 0.00 H new ATOM 0 HD22 LEU B 656 9.722 -0.348 5.468 1.00 0.00 H new ATOM 0 HD23 LEU B 656 10.061 -0.315 3.721 1.00 0.00 H new ATOM 1022 N LEU B 657 5.205 0.713 2.790 1.00 0.00 N ATOM 1023 CA LEU B 657 3.829 0.230 2.853 1.00 0.00 C ATOM 1024 C LEU B 657 3.631 -0.970 1.933 1.00 0.00 C ATOM 1025 O LEU B 657 3.144 -2.018 2.358 1.00 0.00 O ATOM 1026 CB LEU B 657 2.858 1.348 2.468 1.00 0.00 C ATOM 1027 CG LEU B 657 2.525 2.356 3.568 1.00 0.00 C ATOM 1028 CD1 LEU B 657 1.984 3.644 2.966 1.00 0.00 C ATOM 1029 CD2 LEU B 657 1.525 1.763 4.550 1.00 0.00 C ATOM 0 H LEU B 657 5.297 1.690 2.513 1.00 0.00 H new ATOM 0 HA LEU B 657 3.626 -0.083 3.877 1.00 0.00 H new ATOM 0 HB2 LEU B 657 3.277 1.890 1.621 1.00 0.00 H new ATOM 0 HB3 LEU B 657 1.928 0.893 2.126 1.00 0.00 H new ATOM 0 HG LEU B 657 3.442 2.589 4.110 1.00 0.00 H new ATOM 0 HD11 LEU B 657 1.753 4.349 3.764 1.00 0.00 H new ATOM 0 HD12 LEU B 657 2.733 4.078 2.303 1.00 0.00 H new ATOM 0 HD13 LEU B 657 1.079 3.428 2.399 1.00 0.00 H new ATOM 0 HD21 LEU B 657 1.300 2.494 5.326 1.00 0.00 H new ATOM 0 HD22 LEU B 657 0.608 1.500 4.022 1.00 0.00 H new ATOM 0 HD23 LEU B 657 1.950 0.869 5.006 1.00 0.00 H new ATOM 1041 N LEU B 658 4.014 -0.811 0.671 1.00 0.00 N ATOM 1042 CA LEU B 658 3.881 -1.883 -0.310 1.00 0.00 C ATOM 1043 C LEU B 658 4.653 -3.122 0.130 1.00 0.00 C ATOM 1044 O LEU B 658 4.185 -4.249 -0.033 1.00 0.00 O ATOM 1045 CB LEU B 658 4.381 -1.415 -1.678 1.00 0.00 C ATOM 1046 CG LEU B 658 3.400 -0.581 -2.502 1.00 0.00 C ATOM 1047 CD1 LEU B 658 4.139 0.217 -3.565 1.00 0.00 C ATOM 1048 CD2 LEU B 658 2.346 -1.474 -3.140 1.00 0.00 C ATOM 0 H LEU B 658 4.419 0.050 0.303 1.00 0.00 H new ATOM 0 HA LEU B 658 2.825 -2.143 -0.386 1.00 0.00 H new ATOM 0 HB2 LEU B 658 5.289 -0.830 -1.530 1.00 0.00 H new ATOM 0 HB3 LEU B 658 4.659 -2.293 -2.261 1.00 0.00 H new ATOM 0 HG LEU B 658 2.899 0.120 -1.834 1.00 0.00 H new ATOM 0 HD11 LEU B 658 3.424 0.804 -4.141 1.00 0.00 H new ATOM 0 HD12 LEU B 658 4.855 0.885 -3.086 1.00 0.00 H new ATOM 0 HD13 LEU B 658 4.668 -0.466 -4.230 1.00 0.00 H new ATOM 0 HD21 LEU B 658 1.656 -0.863 -3.723 1.00 0.00 H new ATOM 0 HD22 LEU B 658 2.831 -2.199 -3.794 1.00 0.00 H new ATOM 0 HD23 LEU B 658 1.795 -2.000 -2.361 1.00 0.00 H new ATOM 1060 N VAL B 659 5.839 -2.906 0.690 1.00 0.00 N ATOM 1061 CA VAL B 659 6.676 -4.005 1.157 1.00 0.00 C ATOM 1062 C VAL B 659 6.026 -4.731 2.330 1.00 0.00 C ATOM 1063 O VAL B 659 6.138 -5.950 2.459 1.00 0.00 O ATOM 1064 CB VAL B 659 8.069 -3.508 1.584 1.00 0.00 C ATOM 1065 CG1 VAL B 659 8.914 -4.663 2.101 1.00 0.00 C ATOM 1066 CG2 VAL B 659 8.762 -2.806 0.426 1.00 0.00 C ATOM 0 H VAL B 659 6.242 -1.980 0.831 1.00 0.00 H new ATOM 0 HA VAL B 659 6.786 -4.696 0.321 1.00 0.00 H new ATOM 0 HB VAL B 659 7.946 -2.789 2.394 1.00 0.00 H new ATOM 0 HG11 VAL B 659 9.895 -4.292 2.398 1.00 0.00 H new ATOM 0 HG12 VAL B 659 8.422 -5.117 2.961 1.00 0.00 H new ATOM 0 HG13 VAL B 659 9.031 -5.409 1.315 1.00 0.00 H new ATOM 0 HG21 VAL B 659 9.745 -2.461 0.746 1.00 0.00 H new ATOM 0 HG22 VAL B 659 8.874 -3.501 -0.406 1.00 0.00 H new ATOM 0 HG23 VAL B 659 8.164 -1.952 0.108 1.00 0.00 H new ATOM 1076 N VAL B 660 5.345 -3.973 3.184 1.00 0.00 N ATOM 1077 CA VAL B 660 4.675 -4.544 4.346 1.00 0.00 C ATOM 1078 C VAL B 660 3.533 -5.463 3.926 1.00 0.00 C ATOM 1079 O VAL B 660 3.367 -6.553 4.472 1.00 0.00 O ATOM 1080 CB VAL B 660 4.120 -3.444 5.270 1.00 0.00 C ATOM 1081 CG1 VAL B 660 3.296 -4.055 6.393 1.00 0.00 C ATOM 1082 CG2 VAL B 660 5.253 -2.597 5.830 1.00 0.00 C ATOM 0 H VAL B 660 5.243 -2.962 3.093 1.00 0.00 H new ATOM 0 HA VAL B 660 5.422 -5.123 4.889 1.00 0.00 H new ATOM 0 HB VAL B 660 3.468 -2.797 4.684 1.00 0.00 H new ATOM 0 HG11 VAL B 660 2.912 -3.262 7.035 1.00 0.00 H new ATOM 0 HG12 VAL B 660 2.462 -4.615 5.969 1.00 0.00 H new ATOM 0 HG13 VAL B 660 3.922 -4.727 6.980 1.00 0.00 H new ATOM 0 HG21 VAL B 660 4.843 -1.825 6.481 1.00 0.00 H new ATOM 0 HG22 VAL B 660 5.932 -3.230 6.401 1.00 0.00 H new ATOM 0 HG23 VAL B 660 5.797 -2.129 5.010 1.00 0.00 H new ATOM 1092 N ALA B 661 2.748 -5.015 2.951 1.00 0.00 N ATOM 1093 CA ALA B 661 1.624 -5.798 2.455 1.00 0.00 C ATOM 1094 C ALA B 661 2.097 -7.113 1.843 1.00 0.00 C ATOM 1095 O ALA B 661 1.532 -8.174 2.113 1.00 0.00 O ATOM 1096 CB ALA B 661 0.830 -4.995 1.436 1.00 0.00 C ATOM 0 H ALA B 661 2.870 -4.114 2.489 1.00 0.00 H new ATOM 0 HA ALA B 661 0.977 -6.033 3.300 1.00 0.00 H new ATOM 0 HB1 ALA B 661 -0.007 -5.593 1.074 1.00 0.00 H new ATOM 0 HB2 ALA B 661 0.451 -4.086 1.904 1.00 0.00 H new ATOM 0 HB3 ALA B 661 1.476 -4.730 0.599 1.00 0.00 H new ATOM 1102 N LEU B 662 3.135 -7.035 1.018 1.00 0.00 N ATOM 1103 CA LEU B 662 3.684 -8.220 0.367 1.00 0.00 C ATOM 1104 C LEU B 662 4.134 -9.249 1.398 1.00 0.00 C ATOM 1105 O LEU B 662 3.773 -10.423 1.317 1.00 0.00 O ATOM 1106 CB LEU B 662 4.861 -7.832 -0.531 1.00 0.00 C ATOM 1107 CG LEU B 662 4.500 -7.281 -1.910 1.00 0.00 C ATOM 1108 CD1 LEU B 662 5.702 -6.599 -2.544 1.00 0.00 C ATOM 1109 CD2 LEU B 662 3.980 -8.393 -2.810 1.00 0.00 C ATOM 0 H LEU B 662 3.613 -6.165 0.784 1.00 0.00 H new ATOM 0 HA LEU B 662 2.899 -8.666 -0.244 1.00 0.00 H new ATOM 0 HB2 LEU B 662 5.460 -7.085 -0.009 1.00 0.00 H new ATOM 0 HB3 LEU B 662 5.493 -8.710 -0.667 1.00 0.00 H new ATOM 0 HG LEU B 662 3.710 -6.540 -1.788 1.00 0.00 H new ATOM 0 HD11 LEU B 662 5.426 -6.213 -3.525 1.00 0.00 H new ATOM 0 HD12 LEU B 662 6.030 -5.776 -1.909 1.00 0.00 H new ATOM 0 HD13 LEU B 662 6.513 -7.319 -2.653 1.00 0.00 H new ATOM 0 HD21 LEU B 662 3.728 -7.982 -3.788 1.00 0.00 H new ATOM 0 HD22 LEU B 662 4.748 -9.157 -2.925 1.00 0.00 H new ATOM 0 HD23 LEU B 662 3.091 -8.837 -2.363 1.00 0.00 H new