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 -165:sc= -0.111 (180deg=-0.481) USER MOD ----------------------------------------------------------------- ATOM 213 N MET A 650 -3.585 10.734 -2.395 1.00 0.00 N ATOM 214 CA MET A 650 -2.624 10.132 -1.479 1.00 0.00 C ATOM 215 C MET A 650 -3.265 8.998 -0.686 1.00 0.00 C ATOM 216 O MET A 650 -2.760 7.875 -0.671 1.00 0.00 O ATOM 217 CB MET A 650 -2.070 11.189 -0.522 1.00 0.00 C ATOM 218 CG MET A 650 -1.659 12.479 -1.213 1.00 0.00 C ATOM 219 SD MET A 650 -0.510 12.202 -2.575 1.00 0.00 S ATOM 220 CE MET A 650 0.811 11.335 -1.732 1.00 0.00 C ATOM 0 HA MET A 650 -1.805 9.721 -2.069 1.00 0.00 H new ATOM 0 HB2 MET A 650 -2.824 11.415 0.232 1.00 0.00 H new ATOM 0 HB3 MET A 650 -1.208 10.777 0.002 1.00 0.00 H new ATOM 0 HG2 MET A 650 -2.548 12.984 -1.590 1.00 0.00 H new ATOM 0 HG3 MET A 650 -1.199 13.146 -0.484 1.00 0.00 H new ATOM 0 HE1 MET A 650 1.701 11.328 -2.361 1.00 0.00 H new ATOM 0 HE2 MET A 650 1.035 11.839 -0.792 1.00 0.00 H new ATOM 0 HE3 MET A 650 0.502 10.310 -1.529 1.00 0.00 H new ATOM 230 N VAL A 651 -4.380 9.298 -0.027 1.00 0.00 N ATOM 231 CA VAL A 651 -5.090 8.303 0.768 1.00 0.00 C ATOM 232 C VAL A 651 -5.558 7.140 -0.099 1.00 0.00 C ATOM 233 O VAL A 651 -5.411 5.976 0.273 1.00 0.00 O ATOM 234 CB VAL A 651 -6.307 8.920 1.481 1.00 0.00 C ATOM 235 CG1 VAL A 651 -7.051 7.860 2.280 1.00 0.00 C ATOM 236 CG2 VAL A 651 -5.873 10.069 2.379 1.00 0.00 C ATOM 0 H VAL A 651 -4.811 10.222 -0.028 1.00 0.00 H new ATOM 0 HA VAL A 651 -4.388 7.935 1.516 1.00 0.00 H new ATOM 0 HB VAL A 651 -6.986 9.316 0.726 1.00 0.00 H new ATOM 0 HG11 VAL A 651 -7.908 8.314 2.777 1.00 0.00 H new ATOM 0 HG12 VAL A 651 -7.396 7.074 1.609 1.00 0.00 H new ATOM 0 HG13 VAL A 651 -6.383 7.432 3.027 1.00 0.00 H new ATOM 0 HG21 VAL A 651 -6.746 10.493 2.875 1.00 0.00 H new ATOM 0 HG22 VAL A 651 -5.173 9.700 3.129 1.00 0.00 H new ATOM 0 HG23 VAL A 651 -5.388 10.838 1.777 1.00 0.00 H new ATOM 246 N GLY A 652 -6.122 7.462 -1.259 1.00 0.00 N ATOM 247 CA GLY A 652 -6.603 6.433 -2.162 1.00 0.00 C ATOM 248 C GLY A 652 -5.480 5.588 -2.729 1.00 0.00 C ATOM 249 O GLY A 652 -5.631 4.379 -2.905 1.00 0.00 O ATOM 0 H GLY A 652 -6.254 8.418 -1.590 1.00 0.00 H new ATOM 0 HA2 GLY A 652 -7.306 5.790 -1.633 1.00 0.00 H new ATOM 0 HA3 GLY A 652 -7.151 6.900 -2.980 1.00 0.00 H new ATOM 253 N ALA A 653 -4.349 6.225 -3.016 1.00 0.00 N ATOM 254 CA ALA A 653 -3.196 5.523 -3.566 1.00 0.00 C ATOM 255 C ALA A 653 -2.537 4.640 -2.512 1.00 0.00 C ATOM 256 O ALA A 653 -2.131 3.512 -2.797 1.00 0.00 O ATOM 257 CB ALA A 653 -2.191 6.519 -4.126 1.00 0.00 C ATOM 0 H ALA A 653 -4.207 7.225 -2.877 1.00 0.00 H new ATOM 0 HA ALA A 653 -3.544 4.880 -4.375 1.00 0.00 H new ATOM 0 HB1 ALA A 653 -1.335 5.982 -4.534 1.00 0.00 H new ATOM 0 HB2 ALA A 653 -2.661 7.105 -4.916 1.00 0.00 H new ATOM 0 HB3 ALA A 653 -1.856 7.185 -3.330 1.00 0.00 H new ATOM 263 N LEU A 654 -2.432 5.159 -1.293 1.00 0.00 N ATOM 264 CA LEU A 654 -1.821 4.417 -0.196 1.00 0.00 C ATOM 265 C LEU A 654 -2.600 3.138 0.097 1.00 0.00 C ATOM 266 O LEU A 654 -2.018 2.060 0.225 1.00 0.00 O ATOM 267 CB LEU A 654 -1.757 5.287 1.061 1.00 0.00 C ATOM 268 CG LEU A 654 -0.779 6.461 1.014 1.00 0.00 C ATOM 269 CD1 LEU A 654 -1.186 7.535 2.011 1.00 0.00 C ATOM 270 CD2 LEU A 654 0.640 5.985 1.291 1.00 0.00 C ATOM 0 H LEU A 654 -2.762 6.090 -1.040 1.00 0.00 H new ATOM 0 HA LEU A 654 -0.809 4.144 -0.494 1.00 0.00 H new ATOM 0 HB2 LEU A 654 -2.755 5.679 1.259 1.00 0.00 H new ATOM 0 HB3 LEU A 654 -1.491 4.651 1.906 1.00 0.00 H new ATOM 0 HG LEU A 654 -0.808 6.893 0.013 1.00 0.00 H new ATOM 0 HD11 LEU A 654 -0.478 8.363 1.963 1.00 0.00 H new ATOM 0 HD12 LEU A 654 -2.185 7.897 1.768 1.00 0.00 H new ATOM 0 HD13 LEU A 654 -1.187 7.116 3.017 1.00 0.00 H new ATOM 0 HD21 LEU A 654 1.322 6.834 1.253 1.00 0.00 H new ATOM 0 HD22 LEU A 654 0.684 5.528 2.279 1.00 0.00 H new ATOM 0 HD23 LEU A 654 0.931 5.252 0.539 1.00 0.00 H new ATOM 282 N LEU A 655 -3.918 3.264 0.199 1.00 0.00 N ATOM 283 CA LEU A 655 -4.777 2.118 0.474 1.00 0.00 C ATOM 284 C LEU A 655 -4.741 1.121 -0.679 1.00 0.00 C ATOM 285 O LEU A 655 -4.591 -0.083 -0.469 1.00 0.00 O ATOM 286 CB LEU A 655 -6.215 2.581 0.718 1.00 0.00 C ATOM 287 CG LEU A 655 -6.423 3.529 1.900 1.00 0.00 C ATOM 288 CD1 LEU A 655 -7.800 4.173 1.831 1.00 0.00 C ATOM 289 CD2 LEU A 655 -6.245 2.788 3.217 1.00 0.00 C ATOM 0 H LEU A 655 -4.415 4.148 0.095 1.00 0.00 H new ATOM 0 HA LEU A 655 -4.404 1.622 1.370 1.00 0.00 H new ATOM 0 HB2 LEU A 655 -6.575 3.074 -0.185 1.00 0.00 H new ATOM 0 HB3 LEU A 655 -6.838 1.700 0.870 1.00 0.00 H new ATOM 0 HG LEU A 655 -5.672 4.317 1.845 1.00 0.00 H new ATOM 0 HD11 LEU A 655 -7.931 4.844 2.680 1.00 0.00 H new ATOM 0 HD12 LEU A 655 -7.891 4.739 0.904 1.00 0.00 H new ATOM 0 HD13 LEU A 655 -8.566 3.398 1.860 1.00 0.00 H new ATOM 0 HD21 LEU A 655 -6.397 3.479 4.046 1.00 0.00 H new ATOM 0 HD22 LEU A 655 -6.973 1.979 3.281 1.00 0.00 H new ATOM 0 HD23 LEU A 655 -5.238 2.375 3.269 1.00 0.00 H new ATOM 301 N LEU A 656 -4.877 1.630 -1.899 1.00 0.00 N ATOM 302 CA LEU A 656 -4.857 0.784 -3.087 1.00 0.00 C ATOM 303 C LEU A 656 -3.517 0.068 -3.224 1.00 0.00 C ATOM 304 O LEU A 656 -3.464 -1.106 -3.593 1.00 0.00 O ATOM 305 CB LEU A 656 -5.130 1.622 -4.338 1.00 0.00 C ATOM 306 CG LEU A 656 -6.593 1.981 -4.599 1.00 0.00 C ATOM 307 CD1 LEU A 656 -6.714 2.866 -5.830 1.00 0.00 C ATOM 308 CD2 LEU A 656 -7.431 0.721 -4.761 1.00 0.00 C ATOM 0 H LEU A 656 -5.002 2.624 -2.091 1.00 0.00 H new ATOM 0 HA LEU A 656 -5.640 0.033 -2.981 1.00 0.00 H new ATOM 0 HB2 LEU A 656 -4.558 2.547 -4.264 1.00 0.00 H new ATOM 0 HB3 LEU A 656 -4.750 1.080 -5.204 1.00 0.00 H new ATOM 0 HG LEU A 656 -6.970 2.536 -3.740 1.00 0.00 H new ATOM 0 HD11 LEU A 656 -7.762 3.111 -6.000 1.00 0.00 H new ATOM 0 HD12 LEU A 656 -6.147 3.784 -5.675 1.00 0.00 H new ATOM 0 HD13 LEU A 656 -6.319 2.338 -6.698 1.00 0.00 H new ATOM 0 HD21 LEU A 656 -8.469 0.996 -4.946 1.00 0.00 H new ATOM 0 HD22 LEU A 656 -7.054 0.139 -5.602 1.00 0.00 H new ATOM 0 HD23 LEU A 656 -7.370 0.124 -3.851 1.00 0.00 H new ATOM 320 N LEU A 657 -2.438 0.780 -2.921 1.00 0.00 N ATOM 321 CA LEU A 657 -1.097 0.212 -3.007 1.00 0.00 C ATOM 322 C LEU A 657 -0.965 -1.011 -2.105 1.00 0.00 C ATOM 323 O LEU A 657 -0.542 -2.080 -2.548 1.00 0.00 O ATOM 324 CB LEU A 657 -0.052 1.260 -2.621 1.00 0.00 C ATOM 325 CG LEU A 657 0.321 2.268 -3.709 1.00 0.00 C ATOM 326 CD1 LEU A 657 0.957 3.505 -3.094 1.00 0.00 C ATOM 327 CD2 LEU A 657 1.258 1.633 -4.726 1.00 0.00 C ATOM 0 H LEU A 657 -2.465 1.752 -2.613 1.00 0.00 H new ATOM 0 HA LEU A 657 -0.926 -0.099 -4.038 1.00 0.00 H new ATOM 0 HB2 LEU A 657 -0.421 1.810 -1.755 1.00 0.00 H new ATOM 0 HB3 LEU A 657 0.854 0.742 -2.307 1.00 0.00 H new ATOM 0 HG LEU A 657 -0.590 2.571 -4.225 1.00 0.00 H new ATOM 0 HD11 LEU A 657 1.216 4.211 -3.883 1.00 0.00 H new ATOM 0 HD12 LEU A 657 0.253 3.972 -2.405 1.00 0.00 H new ATOM 0 HD13 LEU A 657 1.859 3.219 -2.552 1.00 0.00 H new ATOM 0 HD21 LEU A 657 1.513 2.365 -5.493 1.00 0.00 H new ATOM 0 HD22 LEU A 657 2.167 1.301 -4.225 1.00 0.00 H new ATOM 0 HD23 LEU A 657 0.766 0.778 -5.190 1.00 0.00 H new ATOM 339 N LEU A 658 -1.331 -0.848 -0.838 1.00 0.00 N ATOM 340 CA LEU A 658 -1.256 -1.939 0.127 1.00 0.00 C ATOM 341 C LEU A 658 -2.053 -3.147 -0.354 1.00 0.00 C ATOM 342 O LEU A 658 -1.589 -4.284 -0.269 1.00 0.00 O ATOM 343 CB LEU A 658 -1.778 -1.478 1.489 1.00 0.00 C ATOM 344 CG LEU A 658 -0.798 -0.678 2.347 1.00 0.00 C ATOM 345 CD1 LEU A 658 -1.541 0.097 3.424 1.00 0.00 C ATOM 346 CD2 LEU A 658 0.240 -1.599 2.972 1.00 0.00 C ATOM 0 H LEU A 658 -1.683 0.030 -0.455 1.00 0.00 H new ATOM 0 HA LEU A 658 -0.211 -2.233 0.226 1.00 0.00 H new ATOM 0 HB2 LEU A 658 -2.669 -0.870 1.328 1.00 0.00 H new ATOM 0 HB3 LEU A 658 -2.090 -2.357 2.053 1.00 0.00 H new ATOM 0 HG LEU A 658 -0.282 0.035 1.704 1.00 0.00 H new ATOM 0 HD11 LEU A 658 -0.827 0.660 4.025 1.00 0.00 H new ATOM 0 HD12 LEU A 658 -2.245 0.785 2.957 1.00 0.00 H new ATOM 0 HD13 LEU A 658 -2.084 -0.599 4.064 1.00 0.00 H new ATOM 0 HD21 LEU A 658 0.929 -1.012 3.579 1.00 0.00 H new ATOM 0 HD22 LEU A 658 -0.259 -2.337 3.600 1.00 0.00 H new ATOM 0 HD23 LEU A 658 0.795 -2.109 2.185 1.00 0.00 H new ATOM 358 N VAL A 659 -3.255 -2.893 -0.862 1.00 0.00 N ATOM 359 CA VAL A 659 -4.115 -3.959 -1.360 1.00 0.00 C ATOM 360 C VAL A 659 -3.475 -4.673 -2.545 1.00 0.00 C ATOM 361 O VAL A 659 -3.618 -5.886 -2.703 1.00 0.00 O ATOM 362 CB VAL A 659 -5.493 -3.415 -1.785 1.00 0.00 C ATOM 363 CG1 VAL A 659 -6.370 -4.540 -2.314 1.00 0.00 C ATOM 364 CG2 VAL A 659 -6.167 -2.704 -0.622 1.00 0.00 C ATOM 0 H VAL A 659 -3.655 -1.958 -0.939 1.00 0.00 H new ATOM 0 HA VAL A 659 -4.248 -4.667 -0.542 1.00 0.00 H new ATOM 0 HB VAL A 659 -5.348 -2.692 -2.587 1.00 0.00 H new ATOM 0 HG11 VAL A 659 -7.339 -4.138 -2.609 1.00 0.00 H new ATOM 0 HG12 VAL A 659 -5.890 -5.000 -3.177 1.00 0.00 H new ATOM 0 HG13 VAL A 659 -6.510 -5.289 -1.535 1.00 0.00 H new ATOM 0 HG21 VAL A 659 -7.139 -2.326 -0.940 1.00 0.00 H new ATOM 0 HG22 VAL A 659 -6.302 -3.403 0.203 1.00 0.00 H new ATOM 0 HG23 VAL A 659 -5.544 -1.872 -0.294 1.00 0.00 H new ATOM 374 N VAL A 660 -2.769 -3.914 -3.376 1.00 0.00 N ATOM 375 CA VAL A 660 -2.105 -4.475 -4.547 1.00 0.00 C ATOM 376 C VAL A 660 -1.000 -5.444 -4.141 1.00 0.00 C ATOM 377 O VAL A 660 -0.897 -6.545 -4.680 1.00 0.00 O ATOM 378 CB VAL A 660 -1.502 -3.369 -5.434 1.00 0.00 C ATOM 379 CG1 VAL A 660 -0.666 -3.976 -6.550 1.00 0.00 C ATOM 380 CG2 VAL A 660 -2.601 -2.483 -6.000 1.00 0.00 C ATOM 0 H VAL A 660 -2.642 -2.909 -3.260 1.00 0.00 H new ATOM 0 HA VAL A 660 -2.865 -5.012 -5.115 1.00 0.00 H new ATOM 0 HB VAL A 660 -0.848 -2.750 -4.820 1.00 0.00 H new ATOM 0 HG11 VAL A 660 -0.248 -3.180 -7.166 1.00 0.00 H new ATOM 0 HG12 VAL A 660 0.144 -4.564 -6.119 1.00 0.00 H new ATOM 0 HG13 VAL A 660 -1.294 -4.620 -7.166 1.00 0.00 H new ATOM 0 HG21 VAL A 660 -2.158 -1.707 -6.624 1.00 0.00 H new ATOM 0 HG22 VAL A 660 -3.282 -3.086 -6.600 1.00 0.00 H new ATOM 0 HG23 VAL A 660 -3.152 -2.020 -5.182 1.00 0.00 H new ATOM 390 N ALA A 661 -0.177 -5.026 -3.185 1.00 0.00 N ATOM 391 CA ALA A 661 0.919 -5.858 -2.704 1.00 0.00 C ATOM 392 C ALA A 661 0.401 -7.175 -2.135 1.00 0.00 C ATOM 393 O ALA A 661 0.907 -8.248 -2.466 1.00 0.00 O ATOM 394 CB ALA A 661 1.728 -5.110 -1.654 1.00 0.00 C ATOM 0 H ALA A 661 -0.248 -4.117 -2.729 1.00 0.00 H new ATOM 0 HA ALA A 661 1.566 -6.088 -3.551 1.00 0.00 H new ATOM 0 HB1 ALA A 661 2.543 -5.743 -1.304 1.00 0.00 H new ATOM 0 HB2 ALA A 661 2.138 -4.199 -2.091 1.00 0.00 H new ATOM 0 HB3 ALA A 661 1.083 -4.851 -0.814 1.00 0.00 H new ATOM 400 N LEU A 662 -0.611 -7.086 -1.279 1.00 0.00 N ATOM 401 CA LEU A 662 -1.198 -8.271 -0.663 1.00 0.00 C ATOM 402 C LEU A 662 -1.722 -9.233 -1.725 1.00 0.00 C ATOM 403 O LEU A 662 -1.417 -10.424 -1.702 1.00 0.00 O ATOM 404 CB LEU A 662 -2.331 -7.870 0.283 1.00 0.00 C ATOM 405 CG LEU A 662 -1.908 -7.375 1.666 1.00 0.00 C ATOM 406 CD1 LEU A 662 -3.095 -6.777 2.406 1.00 0.00 C ATOM 407 CD2 LEU A 662 -1.291 -8.509 2.472 1.00 0.00 C ATOM 0 H LEU A 662 -1.042 -6.206 -0.996 1.00 0.00 H new ATOM 0 HA LEU A 662 -0.420 -8.778 -0.092 1.00 0.00 H new ATOM 0 HB2 LEU A 662 -2.918 -7.087 -0.197 1.00 0.00 H new ATOM 0 HB3 LEU A 662 -2.990 -8.728 0.412 1.00 0.00 H new ATOM 0 HG LEU A 662 -1.157 -6.596 1.538 1.00 0.00 H new ATOM 0 HD11 LEU A 662 -2.774 -6.430 3.388 1.00 0.00 H new ATOM 0 HD12 LEU A 662 -3.493 -5.937 1.837 1.00 0.00 H new ATOM 0 HD13 LEU A 662 -3.870 -7.535 2.524 1.00 0.00 H new ATOM 0 HD21 LEU A 662 -0.996 -8.139 3.454 1.00 0.00 H new ATOM 0 HD22 LEU A 662 -2.021 -9.310 2.591 1.00 0.00 H new ATOM 0 HD23 LEU A 662 -0.414 -8.892 1.950 1.00 0.00 H new ATOM 419 N GLY A 663 -2.512 -8.705 -2.655 1.00 0.00 N ATOM 420 CA GLY A 663 -3.064 -9.531 -3.714 1.00 0.00 C ATOM 421 C GLY A 663 -1.993 -10.266 -4.495 1.00 0.00 C ATOM 422 O GLY A 663 -2.098 -11.472 -4.721 1.00 0.00 O ATOM 0 H GLY A 663 -2.780 -7.721 -2.694 1.00 0.00 H new ATOM 0 HA2 GLY A 663 -3.756 -10.255 -3.283 1.00 0.00 H new ATOM 0 HA3 GLY A 663 -3.641 -8.905 -4.395 1.00 0.00 H new ATOM 426 N ILE A 664 -0.961 -9.538 -4.909 1.00 0.00 N ATOM 427 CA ILE A 664 0.132 -10.129 -5.670 1.00 0.00 C ATOM 428 C ILE A 664 0.787 -11.269 -4.897 1.00 0.00 C ATOM 429 O ILE A 664 1.033 -12.343 -5.444 1.00 0.00 O ATOM 430 CB ILE A 664 1.204 -9.081 -6.022 1.00 0.00 C ATOM 431 CG1 ILE A 664 0.589 -7.946 -6.843 1.00 0.00 C ATOM 432 CG2 ILE A 664 2.351 -9.730 -6.781 1.00 0.00 C ATOM 433 CD1 ILE A 664 1.304 -6.624 -6.678 1.00 0.00 C ATOM 0 H ILE A 664 -0.859 -8.539 -4.730 1.00 0.00 H new ATOM 0 HA ILE A 664 -0.300 -10.519 -6.592 1.00 0.00 H new ATOM 0 HB ILE A 664 1.598 -8.662 -5.096 1.00 0.00 H new ATOM 0 HG12 ILE A 664 0.597 -8.225 -7.897 1.00 0.00 H new ATOM 0 HG13 ILE A 664 -0.455 -7.824 -6.554 1.00 0.00 H new ATOM 0 HG21 ILE A 664 3.100 -8.976 -7.022 1.00 0.00 H new ATOM 0 HG22 ILE A 664 2.803 -10.506 -6.163 1.00 0.00 H new ATOM 0 HG23 ILE A 664 1.973 -10.174 -7.702 1.00 0.00 H new ATOM 0 HD11 ILE A 664 0.813 -5.866 -7.289 1.00 0.00 H new ATOM 0 HD12 ILE A 664 1.273 -6.322 -5.631 1.00 0.00 H new ATOM 0 HD13 ILE A 664 2.342 -6.729 -6.995 1.00 0.00 H new ATOM 445 N GLY A 665 1.064 -11.028 -3.619 1.00 0.00 N ATOM 446 CA GLY A 665 1.686 -12.044 -2.790 1.00 0.00 C ATOM 447 C GLY A 665 0.893 -13.336 -2.764 1.00 0.00 C ATOM 448 O GLY A 665 1.455 -14.421 -2.912 1.00 0.00 O ATOM 0 H GLY A 665 0.869 -10.147 -3.143 1.00 0.00 H new ATOM 0 HA2 GLY A 665 2.691 -12.246 -3.160 1.00 0.00 H new ATOM 0 HA3 GLY A 665 1.791 -11.665 -1.773 1.00 0.00 H new ATOM 452 N LEU A 666 -0.417 -13.220 -2.573 1.00 0.00 N ATOM 453 CA LEU A 666 -1.289 -14.388 -2.526 1.00 0.00 C ATOM 454 C LEU A 666 -1.476 -14.985 -3.917 1.00 0.00 C ATOM 455 O LEU A 666 -1.661 -16.193 -4.066 1.00 0.00 O ATOM 456 CB LEU A 666 -2.648 -14.011 -1.933 1.00 0.00 C ATOM 457 CG LEU A 666 -2.617 -13.301 -0.579 1.00 0.00 C ATOM 458 CD1 LEU A 666 -4.019 -13.194 0.000 1.00 0.00 C ATOM 459 CD2 LEU A 666 -1.694 -14.033 0.385 1.00 0.00 C ATOM 0 H LEU A 666 -0.898 -12.329 -2.448 1.00 0.00 H new ATOM 0 HA LEU A 666 -0.817 -15.137 -1.890 1.00 0.00 H new ATOM 0 HB2 LEU A 666 -3.167 -13.369 -2.645 1.00 0.00 H new ATOM 0 HB3 LEU A 666 -3.242 -14.919 -1.831 1.00 0.00 H new ATOM 0 HG LEU A 666 -2.230 -12.293 -0.727 1.00 0.00 H new ATOM 0 HD11 LEU A 666 -3.977 -12.686 0.963 1.00 0.00 H new ATOM 0 HD12 LEU A 666 -4.652 -12.626 -0.682 1.00 0.00 H new ATOM 0 HD13 LEU A 666 -4.434 -14.193 0.134 1.00 0.00 H new ATOM 0 HD21 LEU A 666 -1.684 -13.514 1.344 1.00 0.00 H new ATOM 0 HD22 LEU A 666 -2.052 -15.053 0.528 1.00 0.00 H new ATOM 0 HD23 LEU A 666 -0.684 -14.057 -0.025 1.00 0.00 H new ATOM 932 N VAL B 651 7.261 9.187 -0.021 1.00 0.00 N ATOM 933 CA VAL B 651 7.974 8.190 -0.810 1.00 0.00 C ATOM 934 C VAL B 651 8.405 7.010 0.054 1.00 0.00 C ATOM 935 O VAL B 651 8.268 5.854 -0.342 1.00 0.00 O ATOM 936 CB VAL B 651 9.217 8.795 -1.490 1.00 0.00 C ATOM 937 CG1 VAL B 651 9.900 7.761 -2.372 1.00 0.00 C ATOM 938 CG2 VAL B 651 8.835 10.027 -2.297 1.00 0.00 C ATOM 0 HA VAL B 651 7.283 7.841 -1.577 1.00 0.00 H new ATOM 0 HB VAL B 651 9.922 9.099 -0.716 1.00 0.00 H new ATOM 0 HG11 VAL B 651 10.776 8.207 -2.844 1.00 0.00 H new ATOM 0 HG12 VAL B 651 10.209 6.911 -1.764 1.00 0.00 H new ATOM 0 HG13 VAL B 651 9.206 7.423 -3.141 1.00 0.00 H new ATOM 0 HG21 VAL B 651 9.725 10.442 -2.771 1.00 0.00 H new ATOM 0 HG22 VAL B 651 8.111 9.750 -3.064 1.00 0.00 H new ATOM 0 HG23 VAL B 651 8.395 10.773 -1.636 1.00 0.00 H new ATOM 948 N GLY B 652 8.927 7.312 1.239 1.00 0.00 N ATOM 949 CA GLY B 652 9.371 6.266 2.143 1.00 0.00 C ATOM 950 C GLY B 652 8.221 5.435 2.676 1.00 0.00 C ATOM 951 O GLY B 652 8.350 4.224 2.851 1.00 0.00 O ATOM 0 H GLY B 652 9.050 8.262 1.589 1.00 0.00 H new ATOM 0 HA2 GLY B 652 10.075 5.616 1.624 1.00 0.00 H new ATOM 0 HA3 GLY B 652 9.908 6.715 2.978 1.00 0.00 H new ATOM 955 N ALA B 653 7.093 6.087 2.937 1.00 0.00 N ATOM 956 CA ALA B 653 5.915 5.401 3.454 1.00 0.00 C ATOM 957 C ALA B 653 5.271 4.531 2.379 1.00 0.00 C ATOM 958 O ALA B 653 4.843 3.408 2.649 1.00 0.00 O ATOM 959 CB ALA B 653 4.910 6.408 3.992 1.00 0.00 C ATOM 0 H ALA B 653 6.970 7.090 2.799 1.00 0.00 H new ATOM 0 HA ALA B 653 6.233 4.751 4.269 1.00 0.00 H new ATOM 0 HB1 ALA B 653 4.036 5.881 4.374 1.00 0.00 H new ATOM 0 HB2 ALA B 653 5.367 6.984 4.797 1.00 0.00 H new ATOM 0 HB3 ALA B 653 4.606 7.082 3.191 1.00 0.00 H new ATOM 965 N LEU B 654 5.205 5.057 1.161 1.00 0.00 N ATOM 966 CA LEU B 654 4.612 4.328 0.045 1.00 0.00 C ATOM 967 C LEU B 654 5.378 3.039 -0.232 1.00 0.00 C ATOM 968 O LEU B 654 4.784 1.969 -0.374 1.00 0.00 O ATOM 969 CB LEU B 654 4.594 5.204 -1.209 1.00 0.00 C ATOM 970 CG LEU B 654 3.644 6.401 -1.178 1.00 0.00 C ATOM 971 CD1 LEU B 654 4.097 7.468 -2.163 1.00 0.00 C ATOM 972 CD2 LEU B 654 2.220 5.961 -1.484 1.00 0.00 C ATOM 0 H LEU B 654 5.554 5.985 0.921 1.00 0.00 H new ATOM 0 HA LEU B 654 3.588 4.069 0.315 1.00 0.00 H new ATOM 0 HB2 LEU B 654 5.605 5.572 -1.385 1.00 0.00 H new ATOM 0 HB3 LEU B 654 4.330 4.578 -2.061 1.00 0.00 H new ATOM 0 HG LEU B 654 3.663 6.829 -0.176 1.00 0.00 H new ATOM 0 HD11 LEU B 654 3.409 8.312 -2.127 1.00 0.00 H new ATOM 0 HD12 LEU B 654 5.099 7.805 -1.899 1.00 0.00 H new ATOM 0 HD13 LEU B 654 4.108 7.052 -3.170 1.00 0.00 H new ATOM 0 HD21 LEU B 654 1.558 6.827 -1.457 1.00 0.00 H new ATOM 0 HD22 LEU B 654 2.184 5.507 -2.474 1.00 0.00 H new ATOM 0 HD23 LEU B 654 1.896 5.234 -0.740 1.00 0.00 H new ATOM 984 N LEU B 655 6.700 3.147 -0.306 1.00 0.00 N ATOM 985 CA LEU B 655 7.549 1.989 -0.564 1.00 0.00 C ATOM 986 C LEU B 655 7.478 0.993 0.590 1.00 0.00 C ATOM 987 O LEU B 655 7.335 -0.211 0.377 1.00 0.00 O ATOM 988 CB LEU B 655 8.997 2.431 -0.782 1.00 0.00 C ATOM 989 CG LEU B 655 9.285 3.162 -2.094 1.00 0.00 C ATOM 990 CD1 LEU B 655 10.637 3.856 -2.032 1.00 0.00 C ATOM 991 CD2 LEU B 655 9.234 2.193 -3.266 1.00 0.00 C ATOM 0 H LEU B 655 7.207 4.024 -0.191 1.00 0.00 H new ATOM 0 HA LEU B 655 7.186 1.498 -1.467 1.00 0.00 H new ATOM 0 HB2 LEU B 655 9.286 3.081 0.044 1.00 0.00 H new ATOM 0 HB3 LEU B 655 9.636 1.550 -0.732 1.00 0.00 H new ATOM 0 HG LEU B 655 8.517 3.921 -2.242 1.00 0.00 H new ATOM 0 HD11 LEU B 655 10.825 4.371 -2.974 1.00 0.00 H new ATOM 0 HD12 LEU B 655 10.638 4.579 -1.217 1.00 0.00 H new ATOM 0 HD13 LEU B 655 11.418 3.116 -1.861 1.00 0.00 H new ATOM 0 HD21 LEU B 655 9.441 2.730 -4.192 1.00 0.00 H new ATOM 0 HD22 LEU B 655 9.981 1.412 -3.125 1.00 0.00 H new ATOM 0 HD23 LEU B 655 8.243 1.742 -3.322 1.00 0.00 H new ATOM 1003 N LEU B 656 7.575 1.505 1.812 1.00 0.00 N ATOM 1004 CA LEU B 656 7.519 0.661 3.001 1.00 0.00 C ATOM 1005 C LEU B 656 6.168 -0.038 3.110 1.00 0.00 C ATOM 1006 O LEU B 656 6.091 -1.211 3.475 1.00 0.00 O ATOM 1007 CB LEU B 656 7.777 1.497 4.256 1.00 0.00 C ATOM 1008 CG LEU B 656 9.229 1.906 4.504 1.00 0.00 C ATOM 1009 CD1 LEU B 656 9.310 2.941 5.615 1.00 0.00 C ATOM 1010 CD2 LEU B 656 10.075 0.687 4.845 1.00 0.00 C ATOM 0 H LEU B 656 7.693 2.500 2.006 1.00 0.00 H new ATOM 0 HA LEU B 656 8.294 -0.100 2.913 1.00 0.00 H new ATOM 0 HB2 LEU B 656 7.171 2.401 4.197 1.00 0.00 H new ATOM 0 HB3 LEU B 656 7.426 0.934 5.121 1.00 0.00 H new ATOM 0 HG LEU B 656 9.622 2.353 3.591 1.00 0.00 H new ATOM 0 HD11 LEU B 656 10.351 3.220 5.777 1.00 0.00 H new ATOM 0 HD12 LEU B 656 8.738 3.824 5.332 1.00 0.00 H new ATOM 0 HD13 LEU B 656 8.899 2.522 6.534 1.00 0.00 H new ATOM 0 HD21 LEU B 656 11.106 0.996 5.018 1.00 0.00 H new ATOM 0 HD22 LEU B 656 9.683 0.212 5.744 1.00 0.00 H new ATOM 0 HD23 LEU B 656 10.043 -0.021 4.017 1.00 0.00 H new ATOM 1022 N LEU B 657 5.104 0.690 2.789 1.00 0.00 N ATOM 1023 CA LEU B 657 3.754 0.140 2.848 1.00 0.00 C ATOM 1024 C LEU B 657 3.624 -1.082 1.945 1.00 0.00 C ATOM 1025 O LEU B 657 3.183 -2.146 2.381 1.00 0.00 O ATOM 1026 CB LEU B 657 2.731 1.201 2.440 1.00 0.00 C ATOM 1027 CG LEU B 657 2.349 2.216 3.519 1.00 0.00 C ATOM 1028 CD1 LEU B 657 1.744 3.461 2.890 1.00 0.00 C ATOM 1029 CD2 LEU B 657 1.382 1.595 4.516 1.00 0.00 C ATOM 0 H LEU B 657 5.150 1.663 2.485 1.00 0.00 H new ATOM 0 HA LEU B 657 3.559 -0.168 3.875 1.00 0.00 H new ATOM 0 HB2 LEU B 657 3.124 1.745 1.581 1.00 0.00 H new ATOM 0 HB3 LEU B 657 1.824 0.694 2.109 1.00 0.00 H new ATOM 0 HG LEU B 657 3.253 2.508 4.054 1.00 0.00 H new ATOM 0 HD11 LEU B 657 1.478 4.172 3.673 1.00 0.00 H new ATOM 0 HD12 LEU B 657 2.469 3.917 2.216 1.00 0.00 H new ATOM 0 HD13 LEU B 657 0.850 3.188 2.329 1.00 0.00 H new ATOM 0 HD21 LEU B 657 1.121 2.331 5.276 1.00 0.00 H new ATOM 0 HD22 LEU B 657 0.479 1.275 3.996 1.00 0.00 H new ATOM 0 HD23 LEU B 657 1.852 0.734 4.991 1.00 0.00 H new ATOM 1041 N LEU B 658 4.013 -0.924 0.685 1.00 0.00 N ATOM 1042 CA LEU B 658 3.942 -2.015 -0.281 1.00 0.00 C ATOM 1043 C LEU B 658 4.722 -3.230 0.212 1.00 0.00 C ATOM 1044 O LEU B 658 4.259 -4.365 0.102 1.00 0.00 O ATOM 1045 CB LEU B 658 4.488 -1.560 -1.636 1.00 0.00 C ATOM 1046 CG LEU B 658 3.528 -0.752 -2.509 1.00 0.00 C ATOM 1047 CD1 LEU B 658 4.295 0.027 -3.566 1.00 0.00 C ATOM 1048 CD2 LEU B 658 2.500 -1.667 -3.159 1.00 0.00 C ATOM 0 H LEU B 658 4.381 -0.051 0.308 1.00 0.00 H new ATOM 0 HA LEU B 658 2.896 -2.299 -0.395 1.00 0.00 H new ATOM 0 HB2 LEU B 658 5.382 -0.960 -1.462 1.00 0.00 H new ATOM 0 HB3 LEU B 658 4.800 -2.443 -2.194 1.00 0.00 H new ATOM 0 HG LEU B 658 3.001 -0.040 -1.874 1.00 0.00 H new ATOM 0 HD11 LEU B 658 3.595 0.596 -4.178 1.00 0.00 H new ATOM 0 HD12 LEU B 658 4.991 0.711 -3.080 1.00 0.00 H new ATOM 0 HD13 LEU B 658 4.849 -0.667 -4.199 1.00 0.00 H new ATOM 0 HD21 LEU B 658 1.825 -1.075 -3.777 1.00 0.00 H new ATOM 0 HD22 LEU B 658 3.010 -2.403 -3.781 1.00 0.00 H new ATOM 0 HD23 LEU B 658 1.928 -2.180 -2.385 1.00 0.00 H new ATOM 1060 N VAL B 659 5.908 -2.983 0.759 1.00 0.00 N ATOM 1061 CA VAL B 659 6.751 -4.056 1.273 1.00 0.00 C ATOM 1062 C VAL B 659 6.088 -4.760 2.451 1.00 0.00 C ATOM 1063 O VAL B 659 6.212 -5.974 2.612 1.00 0.00 O ATOM 1064 CB VAL B 659 8.128 -3.525 1.715 1.00 0.00 C ATOM 1065 CG1 VAL B 659 8.984 -4.655 2.268 1.00 0.00 C ATOM 1066 CG2 VAL B 659 8.829 -2.832 0.556 1.00 0.00 C ATOM 0 H VAL B 659 6.307 -2.049 0.858 1.00 0.00 H new ATOM 0 HA VAL B 659 6.888 -4.768 0.459 1.00 0.00 H new ATOM 0 HB VAL B 659 7.978 -2.793 2.509 1.00 0.00 H new ATOM 0 HG11 VAL B 659 9.953 -4.261 2.575 1.00 0.00 H new ATOM 0 HG12 VAL B 659 8.485 -5.102 3.128 1.00 0.00 H new ATOM 0 HG13 VAL B 659 9.128 -5.413 1.498 1.00 0.00 H new ATOM 0 HG21 VAL B 659 9.800 -2.463 0.886 1.00 0.00 H new ATOM 0 HG22 VAL B 659 8.968 -3.540 -0.261 1.00 0.00 H new ATOM 0 HG23 VAL B 659 8.221 -1.995 0.211 1.00 0.00 H new ATOM 1076 N VAL B 660 5.382 -3.989 3.273 1.00 0.00 N ATOM 1077 CA VAL B 660 4.697 -4.539 4.436 1.00 0.00 C ATOM 1078 C VAL B 660 3.564 -5.470 4.018 1.00 0.00 C ATOM 1079 O VAL B 660 3.402 -6.556 4.574 1.00 0.00 O ATOM 1080 CB VAL B 660 4.125 -3.423 5.330 1.00 0.00 C ATOM 1081 CG1 VAL B 660 3.281 -4.014 6.449 1.00 0.00 C ATOM 1082 CG2 VAL B 660 5.248 -2.565 5.894 1.00 0.00 C ATOM 0 H VAL B 660 5.270 -2.982 3.154 1.00 0.00 H new ATOM 0 HA VAL B 660 5.438 -5.104 5.001 1.00 0.00 H new ATOM 0 HB VAL B 660 3.483 -2.787 4.721 1.00 0.00 H new ATOM 0 HG11 VAL B 660 2.886 -3.210 7.070 1.00 0.00 H new ATOM 0 HG12 VAL B 660 2.455 -4.582 6.021 1.00 0.00 H new ATOM 0 HG13 VAL B 660 3.897 -4.674 7.059 1.00 0.00 H new ATOM 0 HG21 VAL B 660 4.826 -1.781 6.523 1.00 0.00 H new ATOM 0 HG22 VAL B 660 5.917 -3.187 6.488 1.00 0.00 H new ATOM 0 HG23 VAL B 660 5.806 -2.111 5.075 1.00 0.00 H new ATOM 1092 N ALA B 661 2.783 -5.037 3.034 1.00 0.00 N ATOM 1093 CA ALA B 661 1.666 -5.833 2.538 1.00 0.00 C ATOM 1094 C ALA B 661 2.148 -7.169 1.984 1.00 0.00 C ATOM 1095 O ALA B 661 1.598 -8.223 2.309 1.00 0.00 O ATOM 1096 CB ALA B 661 0.901 -5.063 1.473 1.00 0.00 C ATOM 0 H ALA B 661 2.903 -4.140 2.564 1.00 0.00 H new ATOM 0 HA ALA B 661 0.997 -6.036 3.374 1.00 0.00 H new ATOM 0 HB1 ALA B 661 0.070 -5.669 1.112 1.00 0.00 H new ATOM 0 HB2 ALA B 661 0.516 -4.137 1.900 1.00 0.00 H new ATOM 0 HB3 ALA B 661 1.568 -4.830 0.643 1.00 0.00 H new ATOM 1102 N LEU B 662 3.178 -7.120 1.146 1.00 0.00 N ATOM 1103 CA LEU B 662 3.734 -8.328 0.546 1.00 0.00 C ATOM 1104 C LEU B 662 4.214 -9.299 1.619 1.00 0.00 C ATOM 1105 O LEU B 662 3.870 -10.480 1.602 1.00 0.00 O ATOM 1106 CB LEU B 662 4.891 -7.970 -0.389 1.00 0.00 C ATOM 1107 CG LEU B 662 4.500 -7.473 -1.781 1.00 0.00 C ATOM 1108 CD1 LEU B 662 5.712 -6.911 -2.507 1.00 0.00 C ATOM 1109 CD2 LEU B 662 3.865 -8.595 -2.589 1.00 0.00 C ATOM 0 H LEU B 662 3.645 -6.257 0.867 1.00 0.00 H new ATOM 0 HA LEU B 662 2.946 -8.814 -0.030 1.00 0.00 H new ATOM 0 HB2 LEU B 662 5.496 -7.202 0.092 1.00 0.00 H new ATOM 0 HB3 LEU B 662 5.524 -8.850 -0.504 1.00 0.00 H new ATOM 0 HG LEU B 662 3.767 -6.674 -1.668 1.00 0.00 H new ATOM 0 HD11 LEU B 662 5.414 -6.562 -3.496 1.00 0.00 H new ATOM 0 HD12 LEU B 662 6.124 -6.078 -1.937 1.00 0.00 H new ATOM 0 HD13 LEU B 662 6.468 -7.689 -2.609 1.00 0.00 H new ATOM 0 HD21 LEU B 662 3.593 -8.223 -3.577 1.00 0.00 H new ATOM 0 HD22 LEU B 662 4.575 -9.415 -2.693 1.00 0.00 H new ATOM 0 HD23 LEU B 662 2.971 -8.951 -2.077 1.00 0.00 H new