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 -158:sc= -0.556 (180deg=-1.29) USER MOD ----------------------------------------------------------------- ATOM 213 N MET A 650 -4.344 10.841 -1.284 1.00 0.00 N ATOM 214 CA MET A 650 -3.240 10.099 -0.687 1.00 0.00 C ATOM 215 C MET A 650 -3.742 8.827 -0.011 1.00 0.00 C ATOM 216 O MET A 650 -3.197 7.743 -0.222 1.00 0.00 O ATOM 217 CB MET A 650 -2.500 10.972 0.328 1.00 0.00 C ATOM 218 CG MET A 650 -1.868 12.212 -0.283 1.00 0.00 C ATOM 219 SD MET A 650 -0.726 11.821 -1.623 1.00 0.00 S ATOM 220 CE MET A 650 0.154 10.427 -0.921 1.00 0.00 C ATOM 0 HA MET A 650 -2.551 9.818 -1.484 1.00 0.00 H new ATOM 0 HB2 MET A 650 -3.197 11.277 1.109 1.00 0.00 H new ATOM 0 HB3 MET A 650 -1.723 10.377 0.808 1.00 0.00 H new ATOM 0 HG2 MET A 650 -2.653 12.867 -0.660 1.00 0.00 H new ATOM 0 HG3 MET A 650 -1.337 12.764 0.492 1.00 0.00 H new ATOM 0 HE1 MET A 650 1.117 10.316 -1.419 1.00 0.00 H new ATOM 0 HE2 MET A 650 0.314 10.596 0.144 1.00 0.00 H new ATOM 0 HE3 MET A 650 -0.433 9.519 -1.060 1.00 0.00 H new ATOM 230 N VAL A 651 -4.784 8.966 0.802 1.00 0.00 N ATOM 231 CA VAL A 651 -5.360 7.828 1.508 1.00 0.00 C ATOM 232 C VAL A 651 -5.846 6.764 0.531 1.00 0.00 C ATOM 233 O VAL A 651 -5.592 5.574 0.716 1.00 0.00 O ATOM 234 CB VAL A 651 -6.536 8.261 2.405 1.00 0.00 C ATOM 235 CG1 VAL A 651 -7.131 7.059 3.122 1.00 0.00 C ATOM 236 CG2 VAL A 651 -6.084 9.317 3.401 1.00 0.00 C ATOM 0 H VAL A 651 -5.247 9.856 0.988 1.00 0.00 H new ATOM 0 HA VAL A 651 -4.570 7.410 2.133 1.00 0.00 H new ATOM 0 HB VAL A 651 -7.311 8.697 1.775 1.00 0.00 H new ATOM 0 HG11 VAL A 651 -7.960 7.384 3.751 1.00 0.00 H new ATOM 0 HG12 VAL A 651 -7.493 6.340 2.387 1.00 0.00 H new ATOM 0 HG13 VAL A 651 -6.367 6.591 3.743 1.00 0.00 H new ATOM 0 HG21 VAL A 651 -6.927 9.612 4.026 1.00 0.00 H new ATOM 0 HG22 VAL A 651 -5.291 8.910 4.028 1.00 0.00 H new ATOM 0 HG23 VAL A 651 -5.710 10.188 2.863 1.00 0.00 H new ATOM 246 N GLY A 652 -6.546 7.200 -0.512 1.00 0.00 N ATOM 247 CA GLY A 652 -7.056 6.272 -1.504 1.00 0.00 C ATOM 248 C GLY A 652 -5.951 5.500 -2.197 1.00 0.00 C ATOM 249 O GLY A 652 -6.083 4.301 -2.444 1.00 0.00 O ATOM 0 H GLY A 652 -6.769 8.180 -0.687 1.00 0.00 H new ATOM 0 HA2 GLY A 652 -7.739 5.571 -1.024 1.00 0.00 H new ATOM 0 HA3 GLY A 652 -7.633 6.821 -2.248 1.00 0.00 H new ATOM 253 N ALA A 653 -4.860 6.188 -2.515 1.00 0.00 N ATOM 254 CA ALA A 653 -3.728 5.559 -3.184 1.00 0.00 C ATOM 255 C ALA A 653 -2.970 4.639 -2.233 1.00 0.00 C ATOM 256 O ALA A 653 -2.649 3.501 -2.577 1.00 0.00 O ATOM 257 CB ALA A 653 -2.795 6.619 -3.752 1.00 0.00 C ATOM 0 H ALA A 653 -4.736 7.181 -2.320 1.00 0.00 H new ATOM 0 HA ALA A 653 -4.113 4.953 -4.004 1.00 0.00 H new ATOM 0 HB1 ALA A 653 -1.954 6.135 -4.249 1.00 0.00 H new ATOM 0 HB2 ALA A 653 -3.337 7.233 -4.471 1.00 0.00 H new ATOM 0 HB3 ALA A 653 -2.425 7.249 -2.943 1.00 0.00 H new ATOM 263 N LEU A 654 -2.685 5.139 -1.035 1.00 0.00 N ATOM 264 CA LEU A 654 -1.964 4.362 -0.033 1.00 0.00 C ATOM 265 C LEU A 654 -2.680 3.046 0.254 1.00 0.00 C ATOM 266 O LEU A 654 -2.061 1.981 0.270 1.00 0.00 O ATOM 267 CB LEU A 654 -1.817 5.168 1.258 1.00 0.00 C ATOM 268 CG LEU A 654 -0.848 6.350 1.204 1.00 0.00 C ATOM 269 CD1 LEU A 654 -1.203 7.380 2.265 1.00 0.00 C ATOM 270 CD2 LEU A 654 0.586 5.873 1.382 1.00 0.00 C ATOM 0 H LEU A 654 -2.942 6.079 -0.734 1.00 0.00 H new ATOM 0 HA LEU A 654 -0.973 4.137 -0.428 1.00 0.00 H new ATOM 0 HB2 LEU A 654 -2.800 5.543 1.543 1.00 0.00 H new ATOM 0 HB3 LEU A 654 -1.491 4.493 2.049 1.00 0.00 H new ATOM 0 HG LEU A 654 -0.935 6.821 0.225 1.00 0.00 H new ATOM 0 HD11 LEU A 654 -0.503 8.214 2.211 1.00 0.00 H new ATOM 0 HD12 LEU A 654 -2.216 7.745 2.093 1.00 0.00 H new ATOM 0 HD13 LEU A 654 -1.145 6.921 3.252 1.00 0.00 H new ATOM 0 HD21 LEU A 654 1.261 6.728 1.341 1.00 0.00 H new ATOM 0 HD22 LEU A 654 0.687 5.377 2.347 1.00 0.00 H new ATOM 0 HD23 LEU A 654 0.838 5.173 0.586 1.00 0.00 H new ATOM 282 N LEU A 655 -3.986 3.126 0.480 1.00 0.00 N ATOM 283 CA LEU A 655 -4.788 1.941 0.765 1.00 0.00 C ATOM 284 C LEU A 655 -4.779 0.980 -0.419 1.00 0.00 C ATOM 285 O LEU A 655 -4.540 -0.218 -0.259 1.00 0.00 O ATOM 286 CB LEU A 655 -6.226 2.342 1.100 1.00 0.00 C ATOM 287 CG LEU A 655 -6.434 3.026 2.452 1.00 0.00 C ATOM 288 CD1 LEU A 655 -7.892 3.419 2.631 1.00 0.00 C ATOM 289 CD2 LEU A 655 -5.982 2.116 3.584 1.00 0.00 C ATOM 0 H LEU A 655 -4.513 3.999 0.472 1.00 0.00 H new ATOM 0 HA LEU A 655 -4.349 1.434 1.624 1.00 0.00 H new ATOM 0 HB2 LEU A 655 -6.587 3.010 0.318 1.00 0.00 H new ATOM 0 HB3 LEU A 655 -6.848 1.448 1.068 1.00 0.00 H new ATOM 0 HG LEU A 655 -5.829 3.932 2.477 1.00 0.00 H new ATOM 0 HD11 LEU A 655 -8.022 3.904 3.598 1.00 0.00 H new ATOM 0 HD12 LEU A 655 -8.183 4.107 1.838 1.00 0.00 H new ATOM 0 HD13 LEU A 655 -8.517 2.527 2.586 1.00 0.00 H new ATOM 0 HD21 LEU A 655 -6.137 2.618 4.539 1.00 0.00 H new ATOM 0 HD22 LEU A 655 -6.561 1.193 3.562 1.00 0.00 H new ATOM 0 HD23 LEU A 655 -4.924 1.884 3.464 1.00 0.00 H new ATOM 301 N LEU A 656 -5.038 1.512 -1.609 1.00 0.00 N ATOM 302 CA LEU A 656 -5.057 0.702 -2.822 1.00 0.00 C ATOM 303 C LEU A 656 -3.708 0.028 -3.048 1.00 0.00 C ATOM 304 O LEU A 656 -3.642 -1.134 -3.453 1.00 0.00 O ATOM 305 CB LEU A 656 -5.416 1.567 -4.031 1.00 0.00 C ATOM 306 CG LEU A 656 -6.899 1.901 -4.200 1.00 0.00 C ATOM 307 CD1 LEU A 656 -7.091 2.936 -5.297 1.00 0.00 C ATOM 308 CD2 LEU A 656 -7.697 0.642 -4.507 1.00 0.00 C ATOM 0 H LEU A 656 -5.238 2.501 -1.759 1.00 0.00 H new ATOM 0 HA LEU A 656 -5.814 -0.073 -2.700 1.00 0.00 H new ATOM 0 HB2 LEU A 656 -4.859 2.501 -3.962 1.00 0.00 H new ATOM 0 HB3 LEU A 656 -5.074 1.057 -4.932 1.00 0.00 H new ATOM 0 HG LEU A 656 -7.266 2.321 -3.264 1.00 0.00 H new ATOM 0 HD11 LEU A 656 -8.152 3.161 -5.403 1.00 0.00 H new ATOM 0 HD12 LEU A 656 -6.551 3.846 -5.037 1.00 0.00 H new ATOM 0 HD13 LEU A 656 -6.708 2.543 -6.239 1.00 0.00 H new ATOM 0 HD21 LEU A 656 -8.750 0.898 -4.624 1.00 0.00 H new ATOM 0 HD22 LEU A 656 -7.328 0.193 -5.429 1.00 0.00 H new ATOM 0 HD23 LEU A 656 -7.585 -0.068 -3.688 1.00 0.00 H new ATOM 320 N LEU A 657 -2.633 0.762 -2.781 1.00 0.00 N ATOM 321 CA LEU A 657 -1.284 0.235 -2.953 1.00 0.00 C ATOM 322 C LEU A 657 -1.077 -1.018 -2.107 1.00 0.00 C ATOM 323 O LEU A 657 -0.652 -2.058 -2.612 1.00 0.00 O ATOM 324 CB LEU A 657 -0.248 1.295 -2.576 1.00 0.00 C ATOM 325 CG LEU A 657 0.056 2.346 -3.645 1.00 0.00 C ATOM 326 CD1 LEU A 657 1.035 3.381 -3.112 1.00 0.00 C ATOM 327 CD2 LEU A 657 0.606 1.685 -4.900 1.00 0.00 C ATOM 0 H LEU A 657 -2.670 1.724 -2.444 1.00 0.00 H new ATOM 0 HA LEU A 657 -1.156 -0.031 -4.002 1.00 0.00 H new ATOM 0 HB2 LEU A 657 -0.593 1.808 -1.678 1.00 0.00 H new ATOM 0 HB3 LEU A 657 0.682 0.789 -2.317 1.00 0.00 H new ATOM 0 HG LEU A 657 -0.873 2.854 -3.903 1.00 0.00 H new ATOM 0 HD11 LEU A 657 1.240 4.121 -3.886 1.00 0.00 H new ATOM 0 HD12 LEU A 657 0.603 3.876 -2.242 1.00 0.00 H new ATOM 0 HD13 LEU A 657 1.964 2.889 -2.825 1.00 0.00 H new ATOM 0 HD21 LEU A 657 0.817 2.447 -5.650 1.00 0.00 H new ATOM 0 HD22 LEU A 657 1.525 1.151 -4.657 1.00 0.00 H new ATOM 0 HD23 LEU A 657 -0.129 0.983 -5.293 1.00 0.00 H new ATOM 339 N LEU A 658 -1.382 -0.912 -0.819 1.00 0.00 N ATOM 340 CA LEU A 658 -1.232 -2.037 0.098 1.00 0.00 C ATOM 341 C LEU A 658 -2.017 -3.249 -0.394 1.00 0.00 C ATOM 342 O LEU A 658 -1.512 -4.372 -0.391 1.00 0.00 O ATOM 343 CB LEU A 658 -1.703 -1.645 1.499 1.00 0.00 C ATOM 344 CG LEU A 658 -0.706 -0.852 2.345 1.00 0.00 C ATOM 345 CD1 LEU A 658 -1.420 -0.137 3.482 1.00 0.00 C ATOM 346 CD2 LEU A 658 0.380 -1.769 2.888 1.00 0.00 C ATOM 0 H LEU A 658 -1.735 -0.059 -0.385 1.00 0.00 H new ATOM 0 HA LEU A 658 -0.176 -2.303 0.138 1.00 0.00 H new ATOM 0 HB2 LEU A 658 -2.616 -1.057 1.402 1.00 0.00 H new ATOM 0 HB3 LEU A 658 -1.966 -2.554 2.040 1.00 0.00 H new ATOM 0 HG LEU A 658 -0.236 -0.101 1.710 1.00 0.00 H new ATOM 0 HD11 LEU A 658 -0.694 0.422 4.073 1.00 0.00 H new ATOM 0 HD12 LEU A 658 -2.160 0.550 3.072 1.00 0.00 H new ATOM 0 HD13 LEU A 658 -1.918 -0.870 4.117 1.00 0.00 H new ATOM 0 HD21 LEU A 658 1.081 -1.188 3.488 1.00 0.00 H new ATOM 0 HD22 LEU A 658 -0.073 -2.543 3.508 1.00 0.00 H new ATOM 0 HD23 LEU A 658 0.912 -2.234 2.058 1.00 0.00 H new ATOM 358 N VAL A 659 -3.254 -3.013 -0.819 1.00 0.00 N ATOM 359 CA VAL A 659 -4.108 -4.085 -1.318 1.00 0.00 C ATOM 360 C VAL A 659 -3.515 -4.722 -2.570 1.00 0.00 C ATOM 361 O VAL A 659 -3.616 -5.932 -2.770 1.00 0.00 O ATOM 362 CB VAL A 659 -5.524 -3.571 -1.638 1.00 0.00 C ATOM 363 CG1 VAL A 659 -6.407 -4.708 -2.129 1.00 0.00 C ATOM 364 CG2 VAL A 659 -6.135 -2.900 -0.417 1.00 0.00 C ATOM 0 H VAL A 659 -3.687 -2.090 -0.828 1.00 0.00 H new ATOM 0 HA VAL A 659 -4.171 -4.834 -0.528 1.00 0.00 H new ATOM 0 HB VAL A 659 -5.451 -2.830 -2.434 1.00 0.00 H new ATOM 0 HG11 VAL A 659 -7.403 -4.325 -2.350 1.00 0.00 H new ATOM 0 HG12 VAL A 659 -5.976 -5.140 -3.032 1.00 0.00 H new ATOM 0 HG13 VAL A 659 -6.476 -5.475 -1.357 1.00 0.00 H new ATOM 0 HG21 VAL A 659 -7.135 -2.543 -0.661 1.00 0.00 H new ATOM 0 HG22 VAL A 659 -6.195 -3.618 0.401 1.00 0.00 H new ATOM 0 HG23 VAL A 659 -5.512 -2.058 -0.115 1.00 0.00 H new ATOM 374 N VAL A 660 -2.897 -3.899 -3.410 1.00 0.00 N ATOM 375 CA VAL A 660 -2.286 -4.382 -4.643 1.00 0.00 C ATOM 376 C VAL A 660 -1.121 -5.320 -4.348 1.00 0.00 C ATOM 377 O VAL A 660 -0.994 -6.380 -4.960 1.00 0.00 O ATOM 378 CB VAL A 660 -1.784 -3.215 -5.515 1.00 0.00 C ATOM 379 CG1 VAL A 660 -0.986 -3.739 -6.699 1.00 0.00 C ATOM 380 CG2 VAL A 660 -2.951 -2.360 -5.984 1.00 0.00 C ATOM 0 H VAL A 660 -2.806 -2.894 -3.260 1.00 0.00 H new ATOM 0 HA VAL A 660 -3.058 -4.926 -5.187 1.00 0.00 H new ATOM 0 HB VAL A 660 -1.126 -2.590 -4.912 1.00 0.00 H new ATOM 0 HG11 VAL A 660 -0.639 -2.901 -7.304 1.00 0.00 H new ATOM 0 HG12 VAL A 660 -0.128 -4.305 -6.337 1.00 0.00 H new ATOM 0 HG13 VAL A 660 -1.618 -4.387 -7.306 1.00 0.00 H new ATOM 0 HG21 VAL A 660 -2.578 -1.541 -6.598 1.00 0.00 H new ATOM 0 HG22 VAL A 660 -3.637 -2.971 -6.571 1.00 0.00 H new ATOM 0 HG23 VAL A 660 -3.476 -1.955 -5.119 1.00 0.00 H new ATOM 390 N ALA A 661 -0.272 -4.922 -3.406 1.00 0.00 N ATOM 391 CA ALA A 661 0.882 -5.728 -3.028 1.00 0.00 C ATOM 392 C ALA A 661 0.450 -7.098 -2.515 1.00 0.00 C ATOM 393 O ALA A 661 0.992 -8.125 -2.926 1.00 0.00 O ATOM 394 CB ALA A 661 1.709 -5.005 -1.975 1.00 0.00 C ATOM 0 H ALA A 661 -0.362 -4.046 -2.891 1.00 0.00 H new ATOM 0 HA ALA A 661 1.496 -5.878 -3.916 1.00 0.00 H new ATOM 0 HB1 ALA A 661 2.568 -5.619 -1.702 1.00 0.00 H new ATOM 0 HB2 ALA A 661 2.056 -4.053 -2.376 1.00 0.00 H new ATOM 0 HB3 ALA A 661 1.096 -4.825 -1.092 1.00 0.00 H new ATOM 400 N LEU A 662 -0.527 -7.106 -1.615 1.00 0.00 N ATOM 401 CA LEU A 662 -1.031 -8.350 -1.044 1.00 0.00 C ATOM 402 C LEU A 662 -1.485 -9.307 -2.142 1.00 0.00 C ATOM 403 O LEU A 662 -1.097 -10.475 -2.162 1.00 0.00 O ATOM 404 CB LEU A 662 -2.191 -8.064 -0.089 1.00 0.00 C ATOM 405 CG LEU A 662 -1.805 -7.587 1.311 1.00 0.00 C ATOM 406 CD1 LEU A 662 -2.976 -6.879 1.976 1.00 0.00 C ATOM 407 CD2 LEU A 662 -1.335 -8.758 2.162 1.00 0.00 C ATOM 0 H LEU A 662 -0.986 -6.265 -1.265 1.00 0.00 H new ATOM 0 HA LEU A 662 -0.220 -8.821 -0.488 1.00 0.00 H new ATOM 0 HB2 LEU A 662 -2.833 -7.309 -0.544 1.00 0.00 H new ATOM 0 HB3 LEU A 662 -2.787 -8.972 0.009 1.00 0.00 H new ATOM 0 HG LEU A 662 -0.983 -6.877 1.218 1.00 0.00 H new ATOM 0 HD11 LEU A 662 -2.682 -6.547 2.972 1.00 0.00 H new ATOM 0 HD12 LEU A 662 -3.268 -6.016 1.377 1.00 0.00 H new ATOM 0 HD13 LEU A 662 -3.818 -7.566 2.057 1.00 0.00 H new ATOM 0 HD21 LEU A 662 -1.064 -8.400 3.155 1.00 0.00 H new ATOM 0 HD22 LEU A 662 -2.137 -9.491 2.247 1.00 0.00 H new ATOM 0 HD23 LEU A 662 -0.467 -9.222 1.694 1.00 0.00 H new ATOM 419 N GLY A 663 -2.310 -8.804 -3.056 1.00 0.00 N ATOM 420 CA GLY A 663 -2.801 -9.627 -4.145 1.00 0.00 C ATOM 421 C GLY A 663 -1.682 -10.180 -5.005 1.00 0.00 C ATOM 422 O GLY A 663 -1.601 -11.388 -5.227 1.00 0.00 O ATOM 0 H GLY A 663 -2.647 -7.841 -3.061 1.00 0.00 H new ATOM 0 HA2 GLY A 663 -3.384 -10.453 -3.738 1.00 0.00 H new ATOM 0 HA3 GLY A 663 -3.475 -9.037 -4.766 1.00 0.00 H new ATOM 426 N ILE A 664 -0.819 -9.295 -5.491 1.00 0.00 N ATOM 427 CA ILE A 664 0.300 -9.702 -6.332 1.00 0.00 C ATOM 428 C ILE A 664 1.176 -10.728 -5.622 1.00 0.00 C ATOM 429 O ILE A 664 1.662 -11.677 -6.236 1.00 0.00 O ATOM 430 CB ILE A 664 1.168 -8.496 -6.737 1.00 0.00 C ATOM 431 CG1 ILE A 664 0.331 -7.474 -7.510 1.00 0.00 C ATOM 432 CG2 ILE A 664 2.356 -8.954 -7.570 1.00 0.00 C ATOM 433 CD1 ILE A 664 0.991 -6.118 -7.629 1.00 0.00 C ATOM 0 H ILE A 664 -0.873 -8.291 -5.317 1.00 0.00 H new ATOM 0 HA ILE A 664 -0.127 -10.150 -7.229 1.00 0.00 H new ATOM 0 HB ILE A 664 1.546 -8.019 -5.833 1.00 0.00 H new ATOM 0 HG12 ILE A 664 0.132 -7.861 -8.509 1.00 0.00 H new ATOM 0 HG13 ILE A 664 -0.633 -7.358 -7.015 1.00 0.00 H new ATOM 0 HG21 ILE A 664 2.960 -8.090 -7.848 1.00 0.00 H new ATOM 0 HG22 ILE A 664 2.962 -9.648 -6.988 1.00 0.00 H new ATOM 0 HG23 ILE A 664 1.998 -9.452 -8.471 1.00 0.00 H new ATOM 0 HD11 ILE A 664 0.341 -5.445 -8.189 1.00 0.00 H new ATOM 0 HD12 ILE A 664 1.166 -5.710 -6.634 1.00 0.00 H new ATOM 0 HD13 ILE A 664 1.942 -6.221 -8.151 1.00 0.00 H new ATOM 445 N GLY A 665 1.372 -10.532 -4.321 1.00 0.00 N ATOM 446 CA GLY A 665 2.189 -11.450 -3.548 1.00 0.00 C ATOM 447 C GLY A 665 1.651 -12.867 -3.574 1.00 0.00 C ATOM 448 O GLY A 665 2.383 -13.811 -3.877 1.00 0.00 O ATOM 0 H GLY A 665 0.980 -9.755 -3.789 1.00 0.00 H new ATOM 0 HA2 GLY A 665 3.206 -11.444 -3.939 1.00 0.00 H new ATOM 0 HA3 GLY A 665 2.242 -11.104 -2.516 1.00 0.00 H new ATOM 452 N LEU A 666 0.371 -13.018 -3.256 1.00 0.00 N ATOM 453 CA LEU A 666 -0.265 -14.332 -3.242 1.00 0.00 C ATOM 454 C LEU A 666 -0.273 -14.946 -4.638 1.00 0.00 C ATOM 455 O LEU A 666 -0.203 -16.166 -4.792 1.00 0.00 O ATOM 456 CB LEU A 666 -1.695 -14.223 -2.711 1.00 0.00 C ATOM 457 CG LEU A 666 -1.852 -13.586 -1.330 1.00 0.00 C ATOM 458 CD1 LEU A 666 -3.285 -13.719 -0.841 1.00 0.00 C ATOM 459 CD2 LEU A 666 -0.886 -14.218 -0.339 1.00 0.00 C ATOM 0 H LEU A 666 -0.248 -12.247 -3.004 1.00 0.00 H new ATOM 0 HA LEU A 666 0.311 -14.981 -2.583 1.00 0.00 H new ATOM 0 HB2 LEU A 666 -2.283 -13.645 -3.424 1.00 0.00 H new ATOM 0 HB3 LEU A 666 -2.126 -15.223 -2.679 1.00 0.00 H new ATOM 0 HG LEU A 666 -1.615 -12.525 -1.411 1.00 0.00 H new ATOM 0 HD11 LEU A 666 -3.378 -13.260 0.143 1.00 0.00 H new ATOM 0 HD12 LEU A 666 -3.956 -13.218 -1.539 1.00 0.00 H new ATOM 0 HD13 LEU A 666 -3.551 -14.774 -0.776 1.00 0.00 H new ATOM 0 HD21 LEU A 666 -1.011 -13.753 0.639 1.00 0.00 H new ATOM 0 HD22 LEU A 666 -1.091 -15.286 -0.262 1.00 0.00 H new ATOM 0 HD23 LEU A 666 0.137 -14.069 -0.683 1.00 0.00 H new ATOM 932 N VAL B 651 7.686 8.796 -0.817 1.00 0.00 N ATOM 933 CA VAL B 651 8.228 7.652 -1.540 1.00 0.00 C ATOM 934 C VAL B 651 8.692 6.564 -0.579 1.00 0.00 C ATOM 935 O VAL B 651 8.419 5.382 -0.784 1.00 0.00 O ATOM 936 CB VAL B 651 9.408 8.064 -2.440 1.00 0.00 C ATOM 937 CG1 VAL B 651 9.989 6.850 -3.149 1.00 0.00 C ATOM 938 CG2 VAL B 651 8.968 9.119 -3.445 1.00 0.00 C ATOM 0 HA VAL B 651 7.424 7.263 -2.164 1.00 0.00 H new ATOM 0 HB VAL B 651 10.188 8.495 -1.812 1.00 0.00 H new ATOM 0 HG11 VAL B 651 10.821 7.161 -3.780 1.00 0.00 H new ATOM 0 HG12 VAL B 651 10.343 6.132 -2.410 1.00 0.00 H new ATOM 0 HG13 VAL B 651 9.219 6.386 -3.766 1.00 0.00 H new ATOM 0 HG21 VAL B 651 9.814 9.399 -4.073 1.00 0.00 H new ATOM 0 HG22 VAL B 651 8.170 8.717 -4.069 1.00 0.00 H new ATOM 0 HG23 VAL B 651 8.604 9.998 -2.914 1.00 0.00 H new ATOM 948 N GLY B 652 9.396 6.971 0.473 1.00 0.00 N ATOM 949 CA GLY B 652 9.887 6.019 1.451 1.00 0.00 C ATOM 950 C GLY B 652 8.767 5.267 2.142 1.00 0.00 C ATOM 951 O GLY B 652 8.869 4.063 2.374 1.00 0.00 O ATOM 0 H GLY B 652 9.635 7.944 0.665 1.00 0.00 H new ATOM 0 HA2 GLY B 652 10.549 5.307 0.959 1.00 0.00 H new ATOM 0 HA3 GLY B 652 10.482 6.544 2.198 1.00 0.00 H new ATOM 955 N ALA B 653 7.694 5.979 2.473 1.00 0.00 N ATOM 956 CA ALA B 653 6.550 5.372 3.141 1.00 0.00 C ATOM 957 C ALA B 653 5.760 4.488 2.182 1.00 0.00 C ATOM 958 O ALA B 653 5.408 3.355 2.513 1.00 0.00 O ATOM 959 CB ALA B 653 5.651 6.448 3.731 1.00 0.00 C ATOM 0 H ALA B 653 7.594 6.977 2.289 1.00 0.00 H new ATOM 0 HA ALA B 653 6.924 4.743 3.949 1.00 0.00 H new ATOM 0 HB1 ALA B 653 4.801 5.980 4.227 1.00 0.00 H new ATOM 0 HB2 ALA B 653 6.215 7.036 4.455 1.00 0.00 H new ATOM 0 HB3 ALA B 653 5.293 7.100 2.934 1.00 0.00 H new ATOM 965 N LEU B 654 5.485 5.011 0.993 1.00 0.00 N ATOM 966 CA LEU B 654 4.736 4.269 -0.015 1.00 0.00 C ATOM 967 C LEU B 654 5.413 2.939 -0.328 1.00 0.00 C ATOM 968 O LEU B 654 4.768 1.890 -0.345 1.00 0.00 O ATOM 969 CB LEU B 654 4.602 5.099 -1.293 1.00 0.00 C ATOM 970 CG LEU B 654 3.674 6.312 -1.212 1.00 0.00 C ATOM 971 CD1 LEU B 654 4.045 7.339 -2.270 1.00 0.00 C ATOM 972 CD2 LEU B 654 2.222 5.884 -1.367 1.00 0.00 C ATOM 0 H LEU B 654 5.769 5.947 0.703 1.00 0.00 H new ATOM 0 HA LEU B 654 3.743 4.065 0.384 1.00 0.00 H new ATOM 0 HB2 LEU B 654 5.594 5.445 -1.583 1.00 0.00 H new ATOM 0 HB3 LEU B 654 4.246 4.447 -2.090 1.00 0.00 H new ATOM 0 HG LEU B 654 3.793 6.772 -0.231 1.00 0.00 H new ATOM 0 HD11 LEU B 654 3.374 8.195 -2.197 1.00 0.00 H new ATOM 0 HD12 LEU B 654 5.072 7.669 -2.113 1.00 0.00 H new ATOM 0 HD13 LEU B 654 3.955 6.891 -3.259 1.00 0.00 H new ATOM 0 HD21 LEU B 654 1.576 6.760 -1.307 1.00 0.00 H new ATOM 0 HD22 LEU B 654 2.087 5.399 -2.334 1.00 0.00 H new ATOM 0 HD23 LEU B 654 1.962 5.186 -0.572 1.00 0.00 H new ATOM 984 N LEU B 655 6.718 2.989 -0.572 1.00 0.00 N ATOM 985 CA LEU B 655 7.485 1.787 -0.882 1.00 0.00 C ATOM 986 C LEU B 655 7.454 0.806 0.285 1.00 0.00 C ATOM 987 O LEU B 655 7.181 -0.382 0.105 1.00 0.00 O ATOM 988 CB LEU B 655 8.932 2.154 -1.216 1.00 0.00 C ATOM 989 CG LEU B 655 9.155 2.850 -2.559 1.00 0.00 C ATOM 990 CD1 LEU B 655 10.626 3.187 -2.748 1.00 0.00 C ATOM 991 CD2 LEU B 655 8.655 1.977 -3.701 1.00 0.00 C ATOM 0 H LEU B 655 7.267 3.849 -0.561 1.00 0.00 H new ATOM 0 HA LEU B 655 7.029 1.308 -1.748 1.00 0.00 H new ATOM 0 HB2 LEU B 655 9.313 2.801 -0.426 1.00 0.00 H new ATOM 0 HB3 LEU B 655 9.530 1.243 -1.198 1.00 0.00 H new ATOM 0 HG LEU B 655 8.587 3.780 -2.563 1.00 0.00 H new ATOM 0 HD11 LEU B 655 10.765 3.682 -3.709 1.00 0.00 H new ATOM 0 HD12 LEU B 655 10.953 3.851 -1.948 1.00 0.00 H new ATOM 0 HD13 LEU B 655 11.215 2.270 -2.723 1.00 0.00 H new ATOM 0 HD21 LEU B 655 8.822 2.488 -4.649 1.00 0.00 H new ATOM 0 HD22 LEU B 655 9.195 1.030 -3.699 1.00 0.00 H new ATOM 0 HD23 LEU B 655 7.589 1.787 -3.574 1.00 0.00 H new ATOM 1003 N LEU B 656 7.733 1.309 1.483 1.00 0.00 N ATOM 1004 CA LEU B 656 7.735 0.477 2.681 1.00 0.00 C ATOM 1005 C LEU B 656 6.367 -0.160 2.904 1.00 0.00 C ATOM 1006 O LEU B 656 6.269 -1.329 3.277 1.00 0.00 O ATOM 1007 CB LEU B 656 8.128 1.310 3.903 1.00 0.00 C ATOM 1008 CG LEU B 656 9.622 1.587 4.074 1.00 0.00 C ATOM 1009 CD1 LEU B 656 9.848 2.668 5.119 1.00 0.00 C ATOM 1010 CD2 LEU B 656 10.361 0.312 4.454 1.00 0.00 C ATOM 0 H LEU B 656 7.961 2.289 1.650 1.00 0.00 H new ATOM 0 HA LEU B 656 8.467 -0.318 2.540 1.00 0.00 H new ATOM 0 HB2 LEU B 656 7.606 2.265 3.850 1.00 0.00 H new ATOM 0 HB3 LEU B 656 7.769 0.799 4.797 1.00 0.00 H new ATOM 0 HG LEU B 656 10.017 1.942 3.122 1.00 0.00 H new ATOM 0 HD11 LEU B 656 10.917 2.852 5.227 1.00 0.00 H new ATOM 0 HD12 LEU B 656 9.352 3.587 4.806 1.00 0.00 H new ATOM 0 HD13 LEU B 656 9.437 2.342 6.075 1.00 0.00 H new ATOM 0 HD21 LEU B 656 11.423 0.528 4.571 1.00 0.00 H new ATOM 0 HD22 LEU B 656 9.963 -0.073 5.393 1.00 0.00 H new ATOM 0 HD23 LEU B 656 10.227 -0.434 3.670 1.00 0.00 H new ATOM 1022 N LEU B 657 5.314 0.616 2.671 1.00 0.00 N ATOM 1023 CA LEU B 657 3.951 0.127 2.844 1.00 0.00 C ATOM 1024 C LEU B 657 3.701 -1.106 1.982 1.00 0.00 C ATOM 1025 O LEU B 657 3.250 -2.141 2.475 1.00 0.00 O ATOM 1026 CB LEU B 657 2.946 1.224 2.487 1.00 0.00 C ATOM 1027 CG LEU B 657 2.674 2.264 3.575 1.00 0.00 C ATOM 1028 CD1 LEU B 657 1.707 3.324 3.070 1.00 0.00 C ATOM 1029 CD2 LEU B 657 2.128 1.595 4.828 1.00 0.00 C ATOM 0 H LEU B 657 5.378 1.586 2.362 1.00 0.00 H new ATOM 0 HA LEU B 657 3.821 -0.151 3.890 1.00 0.00 H new ATOM 0 HB2 LEU B 657 3.305 1.743 1.598 1.00 0.00 H new ATOM 0 HB3 LEU B 657 2.001 0.751 2.220 1.00 0.00 H new ATOM 0 HG LEU B 657 3.615 2.751 3.829 1.00 0.00 H new ATOM 0 HD11 LEU B 657 1.525 4.055 3.857 1.00 0.00 H new ATOM 0 HD12 LEU B 657 2.136 3.824 2.202 1.00 0.00 H new ATOM 0 HD13 LEU B 657 0.765 2.853 2.788 1.00 0.00 H new ATOM 0 HD21 LEU B 657 1.940 2.350 5.591 1.00 0.00 H new ATOM 0 HD22 LEU B 657 1.197 1.081 4.590 1.00 0.00 H new ATOM 0 HD23 LEU B 657 2.855 0.874 5.202 1.00 0.00 H new ATOM 1041 N LEU B 658 3.999 -0.991 0.693 1.00 0.00 N ATOM 1042 CA LEU B 658 3.809 -2.098 -0.239 1.00 0.00 C ATOM 1043 C LEU B 658 4.564 -3.338 0.229 1.00 0.00 C ATOM 1044 O LEU B 658 4.027 -4.446 0.217 1.00 0.00 O ATOM 1045 CB LEU B 658 4.279 -1.699 -1.639 1.00 0.00 C ATOM 1046 CG LEU B 658 3.300 -0.859 -2.461 1.00 0.00 C ATOM 1047 CD1 LEU B 658 4.031 -0.127 -3.575 1.00 0.00 C ATOM 1048 CD2 LEU B 658 2.195 -1.736 -3.032 1.00 0.00 C ATOM 0 H LEU B 658 4.373 -0.142 0.269 1.00 0.00 H new ATOM 0 HA LEU B 658 2.745 -2.333 -0.273 1.00 0.00 H new ATOM 0 HB2 LEU B 658 5.212 -1.143 -1.543 1.00 0.00 H new ATOM 0 HB3 LEU B 658 4.505 -2.607 -2.197 1.00 0.00 H new ATOM 0 HG LEU B 658 2.845 -0.118 -1.804 1.00 0.00 H new ATOM 0 HD11 LEU B 658 3.319 0.466 -4.149 1.00 0.00 H new ATOM 0 HD12 LEU B 658 4.786 0.531 -3.144 1.00 0.00 H new ATOM 0 HD13 LEU B 658 4.513 -0.852 -4.231 1.00 0.00 H new ATOM 0 HD21 LEU B 658 1.507 -1.122 -3.614 1.00 0.00 H new ATOM 0 HD22 LEU B 658 2.632 -2.500 -3.675 1.00 0.00 H new ATOM 0 HD23 LEU B 658 1.653 -2.215 -2.217 1.00 0.00 H new ATOM 1060 N VAL B 659 5.813 -3.144 0.642 1.00 0.00 N ATOM 1061 CA VAL B 659 6.641 -4.246 1.117 1.00 0.00 C ATOM 1062 C VAL B 659 6.037 -4.891 2.360 1.00 0.00 C ATOM 1063 O VAL B 659 6.108 -6.107 2.538 1.00 0.00 O ATOM 1064 CB VAL B 659 8.071 -3.775 1.440 1.00 0.00 C ATOM 1065 CG1 VAL B 659 8.931 -4.947 1.888 1.00 0.00 C ATOM 1066 CG2 VAL B 659 8.687 -3.080 0.236 1.00 0.00 C ATOM 0 H VAL B 659 6.273 -2.234 0.657 1.00 0.00 H new ATOM 0 HA VAL B 659 6.682 -4.981 0.313 1.00 0.00 H new ATOM 0 HB VAL B 659 8.023 -3.058 2.259 1.00 0.00 H new ATOM 0 HG11 VAL B 659 9.938 -4.595 2.112 1.00 0.00 H new ATOM 0 HG12 VAL B 659 8.497 -5.396 2.781 1.00 0.00 H new ATOM 0 HG13 VAL B 659 8.975 -5.691 1.092 1.00 0.00 H new ATOM 0 HG21 VAL B 659 9.697 -2.754 0.482 1.00 0.00 H new ATOM 0 HG22 VAL B 659 8.724 -3.773 -0.605 1.00 0.00 H new ATOM 0 HG23 VAL B 659 8.082 -2.215 -0.034 1.00 0.00 H new ATOM 1076 N VAL B 660 5.441 -4.068 3.217 1.00 0.00 N ATOM 1077 CA VAL B 660 4.823 -4.558 4.443 1.00 0.00 C ATOM 1078 C VAL B 660 3.648 -5.479 4.136 1.00 0.00 C ATOM 1079 O VAL B 660 3.551 -6.580 4.676 1.00 0.00 O ATOM 1080 CB VAL B 660 4.333 -3.396 5.328 1.00 0.00 C ATOM 1081 CG1 VAL B 660 3.554 -3.926 6.522 1.00 0.00 C ATOM 1082 CG2 VAL B 660 5.507 -2.542 5.783 1.00 0.00 C ATOM 0 H VAL B 660 5.373 -3.059 3.085 1.00 0.00 H new ATOM 0 HA VAL B 660 5.588 -5.117 4.981 1.00 0.00 H new ATOM 0 HB VAL B 660 3.664 -2.769 4.738 1.00 0.00 H new ATOM 0 HG11 VAL B 660 3.216 -3.091 7.136 1.00 0.00 H new ATOM 0 HG12 VAL B 660 2.691 -4.491 6.171 1.00 0.00 H new ATOM 0 HG13 VAL B 660 4.196 -4.576 7.116 1.00 0.00 H new ATOM 0 HG21 VAL B 660 5.143 -1.726 6.407 1.00 0.00 H new ATOM 0 HG22 VAL B 660 6.202 -3.155 6.357 1.00 0.00 H new ATOM 0 HG23 VAL B 660 6.018 -2.132 4.912 1.00 0.00 H new ATOM 1092 N ALA B 661 2.756 -5.020 3.264 1.00 0.00 N ATOM 1093 CA ALA B 661 1.588 -5.804 2.882 1.00 0.00 C ATOM 1094 C ALA B 661 1.996 -7.164 2.326 1.00 0.00 C ATOM 1095 O ALA B 661 1.439 -8.194 2.706 1.00 0.00 O ATOM 1096 CB ALA B 661 0.753 -5.044 1.862 1.00 0.00 C ATOM 0 H ALA B 661 2.820 -4.109 2.809 1.00 0.00 H new ATOM 0 HA ALA B 661 0.987 -5.972 3.776 1.00 0.00 H new ATOM 0 HB1 ALA B 661 -0.116 -5.641 1.586 1.00 0.00 H new ATOM 0 HB2 ALA B 661 0.422 -4.100 2.294 1.00 0.00 H new ATOM 0 HB3 ALA B 661 1.354 -4.846 0.975 1.00 0.00 H new ATOM 1102 N LEU B 662 2.972 -7.160 1.424 1.00 0.00 N ATOM 1103 CA LEU B 662 3.455 -8.394 0.815 1.00 0.00 C ATOM 1104 C LEU B 662 3.887 -9.395 1.881 1.00 0.00 C ATOM 1105 O LEU B 662 3.469 -10.552 1.867 1.00 0.00 O ATOM 1106 CB LEU B 662 4.624 -8.097 -0.127 1.00 0.00 C ATOM 1107 CG LEU B 662 4.251 -7.579 -1.516 1.00 0.00 C ATOM 1108 CD1 LEU B 662 5.434 -6.868 -2.155 1.00 0.00 C ATOM 1109 CD2 LEU B 662 3.771 -8.720 -2.401 1.00 0.00 C ATOM 0 H LEU B 662 3.444 -6.316 1.099 1.00 0.00 H new ATOM 0 HA LEU B 662 2.637 -8.832 0.243 1.00 0.00 H new ATOM 0 HB2 LEU B 662 5.272 -7.362 0.351 1.00 0.00 H new ATOM 0 HB3 LEU B 662 5.209 -9.009 -0.246 1.00 0.00 H new ATOM 0 HG LEU B 662 3.436 -6.863 -1.409 1.00 0.00 H new ATOM 0 HD11 LEU B 662 5.150 -6.506 -3.143 1.00 0.00 H new ATOM 0 HD12 LEU B 662 5.732 -6.025 -1.531 1.00 0.00 H new ATOM 0 HD13 LEU B 662 6.269 -7.563 -2.249 1.00 0.00 H new ATOM 0 HD21 LEU B 662 3.510 -8.332 -3.386 1.00 0.00 H new ATOM 0 HD22 LEU B 662 4.564 -9.461 -2.502 1.00 0.00 H new ATOM 0 HD23 LEU B 662 2.894 -9.186 -1.951 1.00 0.00 H new