USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=0 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 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 213 N MET A 650 -3.437 10.730 -2.386 1.00 0.00 N ATOM 214 CA MET A 650 -2.485 10.102 -1.477 1.00 0.00 C ATOM 215 C MET A 650 -3.154 8.996 -0.668 1.00 0.00 C ATOM 216 O MET A 650 -2.690 7.855 -0.655 1.00 0.00 O ATOM 217 CB MET A 650 -1.882 11.146 -0.535 1.00 0.00 C ATOM 218 CG MET A 650 -1.376 12.389 -1.248 1.00 0.00 C ATOM 219 SD MET A 650 -0.263 12.001 -2.614 1.00 0.00 S ATOM 220 CE MET A 650 1.257 11.668 -1.727 1.00 0.00 C ATOM 0 HA MET A 650 -1.688 9.659 -2.075 1.00 0.00 H new ATOM 0 HB2 MET A 650 -2.634 11.439 0.198 1.00 0.00 H new ATOM 0 HB3 MET A 650 -1.058 10.693 0.016 1.00 0.00 H new ATOM 0 HG2 MET A 650 -2.226 12.957 -1.627 1.00 0.00 H new ATOM 0 HG3 MET A 650 -0.858 13.028 -0.533 1.00 0.00 H new ATOM 0 HE1 MET A 650 2.044 11.412 -2.437 1.00 0.00 H new ATOM 0 HE2 MET A 650 1.551 12.553 -1.163 1.00 0.00 H new ATOM 0 HE3 MET A 650 1.103 10.836 -1.040 1.00 0.00 H new ATOM 230 N VAL A 651 -4.246 9.340 0.006 1.00 0.00 N ATOM 231 CA VAL A 651 -4.980 8.376 0.817 1.00 0.00 C ATOM 232 C VAL A 651 -5.481 7.213 -0.032 1.00 0.00 C ATOM 233 O VAL A 651 -5.383 6.053 0.366 1.00 0.00 O ATOM 234 CB VAL A 651 -6.179 9.034 1.525 1.00 0.00 C ATOM 235 CG1 VAL A 651 -6.931 8.012 2.364 1.00 0.00 C ATOM 236 CG2 VAL A 651 -5.714 10.202 2.383 1.00 0.00 C ATOM 0 H VAL A 651 -4.642 10.280 0.007 1.00 0.00 H new ATOM 0 HA VAL A 651 -4.285 8.001 1.569 1.00 0.00 H new ATOM 0 HB VAL A 651 -6.861 9.418 0.767 1.00 0.00 H new ATOM 0 HG11 VAL A 651 -7.775 8.496 2.857 1.00 0.00 H new ATOM 0 HG12 VAL A 651 -7.296 7.211 1.721 1.00 0.00 H new ATOM 0 HG13 VAL A 651 -6.261 7.596 3.117 1.00 0.00 H new ATOM 0 HG21 VAL A 651 -6.573 10.656 2.876 1.00 0.00 H new ATOM 0 HG22 VAL A 651 -5.011 9.844 3.135 1.00 0.00 H new ATOM 0 HG23 VAL A 651 -5.224 10.944 1.753 1.00 0.00 H new ATOM 246 N GLY A 652 -6.019 7.532 -1.205 1.00 0.00 N ATOM 247 CA GLY A 652 -6.528 6.503 -2.093 1.00 0.00 C ATOM 248 C GLY A 652 -5.426 5.630 -2.660 1.00 0.00 C ATOM 249 O GLY A 652 -5.603 4.423 -2.822 1.00 0.00 O ATOM 0 H GLY A 652 -6.112 8.485 -1.556 1.00 0.00 H new ATOM 0 HA2 GLY A 652 -7.239 5.879 -1.551 1.00 0.00 H new ATOM 0 HA3 GLY A 652 -7.074 6.971 -2.912 1.00 0.00 H new ATOM 253 N ALA A 653 -4.286 6.241 -2.964 1.00 0.00 N ATOM 254 CA ALA A 653 -3.151 5.512 -3.516 1.00 0.00 C ATOM 255 C ALA A 653 -2.503 4.624 -2.460 1.00 0.00 C ATOM 256 O ALA A 653 -2.098 3.496 -2.745 1.00 0.00 O ATOM 257 CB ALA A 653 -2.130 6.482 -4.093 1.00 0.00 C ATOM 0 H ALA A 653 -4.124 7.240 -2.837 1.00 0.00 H new ATOM 0 HA ALA A 653 -3.518 4.870 -4.317 1.00 0.00 H new ATOM 0 HB1 ALA A 653 -1.288 5.923 -4.502 1.00 0.00 H new ATOM 0 HB2 ALA A 653 -2.594 7.070 -4.885 1.00 0.00 H new ATOM 0 HB3 ALA A 653 -1.776 7.148 -3.306 1.00 0.00 H new ATOM 263 N LEU A 654 -2.406 5.139 -1.239 1.00 0.00 N ATOM 264 CA LEU A 654 -1.806 4.392 -0.139 1.00 0.00 C ATOM 265 C LEU A 654 -2.592 3.117 0.147 1.00 0.00 C ATOM 266 O LEU A 654 -2.017 2.035 0.271 1.00 0.00 O ATOM 267 CB LEU A 654 -1.744 5.261 1.119 1.00 0.00 C ATOM 268 CG LEU A 654 -0.762 6.432 1.079 1.00 0.00 C ATOM 269 CD1 LEU A 654 -1.178 7.511 2.067 1.00 0.00 C ATOM 270 CD2 LEU A 654 0.652 5.952 1.373 1.00 0.00 C ATOM 0 H LEU A 654 -2.735 6.071 -0.986 1.00 0.00 H new ATOM 0 HA LEU A 654 -0.793 4.113 -0.431 1.00 0.00 H new ATOM 0 HB2 LEU A 654 -2.741 5.656 1.313 1.00 0.00 H new ATOM 0 HB3 LEU A 654 -1.484 4.624 1.964 1.00 0.00 H new ATOM 0 HG LEU A 654 -0.777 6.861 0.077 1.00 0.00 H new ATOM 0 HD11 LEU A 654 -0.468 8.337 2.025 1.00 0.00 H new ATOM 0 HD12 LEU A 654 -2.173 7.875 1.811 1.00 0.00 H new ATOM 0 HD13 LEU A 654 -1.192 7.096 3.075 1.00 0.00 H new ATOM 0 HD21 LEU A 654 1.338 6.799 1.340 1.00 0.00 H new ATOM 0 HD22 LEU A 654 0.683 5.497 2.363 1.00 0.00 H new ATOM 0 HD23 LEU A 654 0.949 5.216 0.626 1.00 0.00 H new ATOM 282 N LEU A 655 -3.910 3.252 0.249 1.00 0.00 N ATOM 283 CA LEU A 655 -4.777 2.110 0.518 1.00 0.00 C ATOM 284 C LEU A 655 -4.749 1.119 -0.642 1.00 0.00 C ATOM 285 O LEU A 655 -4.619 -0.089 -0.438 1.00 0.00 O ATOM 286 CB LEU A 655 -6.211 2.580 0.767 1.00 0.00 C ATOM 287 CG LEU A 655 -6.409 3.533 1.946 1.00 0.00 C ATOM 288 CD1 LEU A 655 -7.785 4.178 1.886 1.00 0.00 C ATOM 289 CD2 LEU A 655 -6.222 2.796 3.264 1.00 0.00 C ATOM 0 H LEU A 655 -4.401 4.140 0.150 1.00 0.00 H new ATOM 0 HA LEU A 655 -4.406 1.607 1.411 1.00 0.00 H new ATOM 0 HB2 LEU A 655 -6.573 3.071 -0.136 1.00 0.00 H new ATOM 0 HB3 LEU A 655 -6.837 1.702 0.926 1.00 0.00 H new ATOM 0 HG LEU A 655 -5.658 4.320 1.882 1.00 0.00 H new ATOM 0 HD11 LEU A 655 -7.908 4.853 2.733 1.00 0.00 H new ATOM 0 HD12 LEU A 655 -7.883 4.740 0.957 1.00 0.00 H new ATOM 0 HD13 LEU A 655 -8.552 3.404 1.925 1.00 0.00 H new ATOM 0 HD21 LEU A 655 -6.367 3.490 4.092 1.00 0.00 H new ATOM 0 HD22 LEU A 655 -6.950 1.988 3.336 1.00 0.00 H new ATOM 0 HD23 LEU A 655 -5.215 2.381 3.309 1.00 0.00 H new ATOM 301 N LEU A 656 -4.869 1.638 -1.859 1.00 0.00 N ATOM 302 CA LEU A 656 -4.855 0.800 -3.053 1.00 0.00 C ATOM 303 C LEU A 656 -3.521 0.074 -3.193 1.00 0.00 C ATOM 304 O LEU A 656 -3.476 -1.100 -3.562 1.00 0.00 O ATOM 305 CB LEU A 656 -5.121 1.647 -4.298 1.00 0.00 C ATOM 306 CG LEU A 656 -6.569 2.087 -4.514 1.00 0.00 C ATOM 307 CD1 LEU A 656 -6.691 2.922 -5.780 1.00 0.00 C ATOM 308 CD2 LEU A 656 -7.490 0.878 -4.580 1.00 0.00 C ATOM 0 H LEU A 656 -4.977 2.635 -2.045 1.00 0.00 H new ATOM 0 HA LEU A 656 -5.644 0.055 -2.953 1.00 0.00 H new ATOM 0 HB2 LEU A 656 -4.495 2.538 -4.247 1.00 0.00 H new ATOM 0 HB3 LEU A 656 -4.800 1.082 -5.173 1.00 0.00 H new ATOM 0 HG LEU A 656 -6.871 2.703 -3.667 1.00 0.00 H new ATOM 0 HD11 LEU A 656 -7.729 3.226 -5.917 1.00 0.00 H new ATOM 0 HD12 LEU A 656 -6.062 3.808 -5.694 1.00 0.00 H new ATOM 0 HD13 LEU A 656 -6.370 2.331 -6.638 1.00 0.00 H new ATOM 0 HD21 LEU A 656 -8.517 1.211 -4.734 1.00 0.00 H new ATOM 0 HD22 LEU A 656 -7.189 0.236 -5.407 1.00 0.00 H new ATOM 0 HD23 LEU A 656 -7.426 0.320 -3.646 1.00 0.00 H new ATOM 320 N LEU A 657 -2.435 0.780 -2.895 1.00 0.00 N ATOM 321 CA LEU A 657 -1.099 0.202 -2.985 1.00 0.00 C ATOM 322 C LEU A 657 -0.974 -1.025 -2.089 1.00 0.00 C ATOM 323 O LEU A 657 -0.559 -2.095 -2.537 1.00 0.00 O ATOM 324 CB LEU A 657 -0.046 1.241 -2.596 1.00 0.00 C ATOM 325 CG LEU A 657 0.339 2.247 -3.682 1.00 0.00 C ATOM 326 CD1 LEU A 657 0.978 3.481 -3.065 1.00 0.00 C ATOM 327 CD2 LEU A 657 1.278 1.606 -4.694 1.00 0.00 C ATOM 0 H LEU A 657 -2.454 1.753 -2.589 1.00 0.00 H new ATOM 0 HA LEU A 657 -0.933 -0.107 -4.017 1.00 0.00 H new ATOM 0 HB2 LEU A 657 -0.412 1.793 -1.731 1.00 0.00 H new ATOM 0 HB3 LEU A 657 0.855 0.715 -2.280 1.00 0.00 H new ATOM 0 HG LEU A 657 -0.568 2.555 -4.202 1.00 0.00 H new ATOM 0 HD11 LEU A 657 1.245 4.185 -3.853 1.00 0.00 H new ATOM 0 HD12 LEU A 657 0.273 3.953 -2.381 1.00 0.00 H new ATOM 0 HD13 LEU A 657 1.875 3.191 -2.518 1.00 0.00 H new ATOM 0 HD21 LEU A 657 1.541 2.336 -5.459 1.00 0.00 H new ATOM 0 HD22 LEU A 657 2.182 1.268 -4.188 1.00 0.00 H new ATOM 0 HD23 LEU A 657 0.783 0.754 -5.160 1.00 0.00 H new ATOM 339 N LEU A 658 -1.338 -0.865 -0.821 1.00 0.00 N ATOM 340 CA LEU A 658 -1.269 -1.961 0.139 1.00 0.00 C ATOM 341 C LEU A 658 -2.076 -3.161 -0.346 1.00 0.00 C ATOM 342 O LEU A 658 -1.622 -4.302 -0.263 1.00 0.00 O ATOM 343 CB LEU A 658 -1.786 -1.503 1.504 1.00 0.00 C ATOM 344 CG LEU A 658 -0.797 -0.717 2.366 1.00 0.00 C ATOM 345 CD1 LEU A 658 -1.533 0.073 3.437 1.00 0.00 C ATOM 346 CD2 LEU A 658 0.222 -1.654 2.998 1.00 0.00 C ATOM 0 H LEU A 658 -1.684 0.013 -0.434 1.00 0.00 H new ATOM 0 HA LEU A 658 -0.226 -2.262 0.235 1.00 0.00 H new ATOM 0 HB2 LEU A 658 -2.671 -0.886 1.347 1.00 0.00 H new ATOM 0 HB3 LEU A 658 -2.106 -2.382 2.063 1.00 0.00 H new ATOM 0 HG LEU A 658 -0.266 -0.014 1.725 1.00 0.00 H new ATOM 0 HD11 LEU A 658 -0.813 0.626 4.041 1.00 0.00 H new ATOM 0 HD12 LEU A 658 -2.223 0.772 2.964 1.00 0.00 H new ATOM 0 HD13 LEU A 658 -2.091 -0.612 4.075 1.00 0.00 H new ATOM 0 HD21 LEU A 658 0.918 -1.077 3.608 1.00 0.00 H new ATOM 0 HD22 LEU A 658 -0.293 -2.382 3.625 1.00 0.00 H new ATOM 0 HD23 LEU A 658 0.772 -2.175 2.214 1.00 0.00 H new ATOM 358 N VAL A 659 -3.275 -2.895 -0.854 1.00 0.00 N ATOM 359 CA VAL A 659 -4.145 -3.952 -1.356 1.00 0.00 C ATOM 360 C VAL A 659 -3.516 -4.661 -2.550 1.00 0.00 C ATOM 361 O VAL A 659 -3.663 -5.872 -2.716 1.00 0.00 O ATOM 362 CB VAL A 659 -5.522 -3.398 -1.769 1.00 0.00 C ATOM 363 CG1 VAL A 659 -6.401 -4.510 -2.320 1.00 0.00 C ATOM 364 CG2 VAL A 659 -6.194 -2.711 -0.590 1.00 0.00 C ATOM 0 H VAL A 659 -3.666 -1.956 -0.929 1.00 0.00 H new ATOM 0 HA VAL A 659 -4.278 -4.665 -0.542 1.00 0.00 H new ATOM 0 HB VAL A 659 -5.376 -2.659 -2.557 1.00 0.00 H new ATOM 0 HG11 VAL A 659 -7.370 -4.100 -2.606 1.00 0.00 H new ATOM 0 HG12 VAL A 659 -5.922 -4.954 -3.193 1.00 0.00 H new ATOM 0 HG13 VAL A 659 -6.542 -5.275 -1.556 1.00 0.00 H new ATOM 0 HG21 VAL A 659 -7.166 -2.325 -0.899 1.00 0.00 H new ATOM 0 HG22 VAL A 659 -6.329 -3.428 0.220 1.00 0.00 H new ATOM 0 HG23 VAL A 659 -5.570 -1.887 -0.245 1.00 0.00 H new ATOM 374 N VAL A 660 -2.812 -3.898 -3.381 1.00 0.00 N ATOM 375 CA VAL A 660 -2.158 -4.452 -4.560 1.00 0.00 C ATOM 376 C VAL A 660 -1.038 -5.410 -4.168 1.00 0.00 C ATOM 377 O VAL A 660 -0.910 -6.495 -4.733 1.00 0.00 O ATOM 378 CB VAL A 660 -1.579 -3.341 -5.456 1.00 0.00 C ATOM 379 CG1 VAL A 660 -0.766 -3.941 -6.593 1.00 0.00 C ATOM 380 CG2 VAL A 660 -2.693 -2.457 -5.995 1.00 0.00 C ATOM 0 H VAL A 660 -2.680 -2.894 -3.259 1.00 0.00 H new ATOM 0 HA VAL A 660 -2.920 -4.997 -5.117 1.00 0.00 H new ATOM 0 HB VAL A 660 -0.914 -2.722 -4.854 1.00 0.00 H new ATOM 0 HG11 VAL A 660 -0.365 -3.141 -7.215 1.00 0.00 H new ATOM 0 HG12 VAL A 660 0.056 -4.528 -6.183 1.00 0.00 H new ATOM 0 HG13 VAL A 660 -1.405 -4.585 -7.197 1.00 0.00 H new ATOM 0 HG21 VAL A 660 -2.266 -1.678 -6.626 1.00 0.00 H new ATOM 0 HG22 VAL A 660 -3.385 -3.061 -6.582 1.00 0.00 H new ATOM 0 HG23 VAL A 660 -3.228 -1.998 -5.163 1.00 0.00 H new ATOM 390 N ALA A 661 -0.229 -4.999 -3.197 1.00 0.00 N ATOM 391 CA ALA A 661 0.879 -5.821 -2.728 1.00 0.00 C ATOM 392 C ALA A 661 0.379 -7.151 -2.173 1.00 0.00 C ATOM 393 O ALA A 661 0.904 -8.213 -2.510 1.00 0.00 O ATOM 394 CB ALA A 661 1.680 -5.074 -1.672 1.00 0.00 C ATOM 0 H ALA A 661 -0.320 -4.102 -2.720 1.00 0.00 H new ATOM 0 HA ALA A 661 1.528 -6.033 -3.578 1.00 0.00 H new ATOM 0 HB1 ALA A 661 2.505 -5.700 -1.331 1.00 0.00 H new ATOM 0 HB2 ALA A 661 2.076 -4.153 -2.100 1.00 0.00 H new ATOM 0 HB3 ALA A 661 1.034 -4.833 -0.828 1.00 0.00 H new ATOM 400 N LEU A 662 -0.637 -7.086 -1.320 1.00 0.00 N ATOM 401 CA LEU A 662 -1.207 -8.286 -0.717 1.00 0.00 C ATOM 402 C LEU A 662 -1.716 -9.245 -1.788 1.00 0.00 C ATOM 403 O LEU A 662 -1.389 -10.431 -1.780 1.00 0.00 O ATOM 404 CB LEU A 662 -2.348 -7.911 0.231 1.00 0.00 C ATOM 405 CG LEU A 662 -1.934 -7.426 1.621 1.00 0.00 C ATOM 406 CD1 LEU A 662 -3.127 -6.837 2.358 1.00 0.00 C ATOM 407 CD2 LEU A 662 -1.319 -8.565 2.422 1.00 0.00 C ATOM 0 H LEU A 662 -1.083 -6.216 -1.030 1.00 0.00 H new ATOM 0 HA LEU A 662 -0.421 -8.787 -0.151 1.00 0.00 H new ATOM 0 HB2 LEU A 662 -2.944 -7.131 -0.241 1.00 0.00 H new ATOM 0 HB3 LEU A 662 -2.996 -8.780 0.349 1.00 0.00 H new ATOM 0 HG LEU A 662 -1.183 -6.644 1.504 1.00 0.00 H new ATOM 0 HD11 LEU A 662 -2.813 -6.497 3.345 1.00 0.00 H new ATOM 0 HD12 LEU A 662 -3.523 -5.993 1.793 1.00 0.00 H new ATOM 0 HD13 LEU A 662 -3.900 -7.598 2.465 1.00 0.00 H new ATOM 0 HD21 LEU A 662 -1.030 -8.202 3.408 1.00 0.00 H new ATOM 0 HD22 LEU A 662 -2.048 -9.369 2.530 1.00 0.00 H new ATOM 0 HD23 LEU A 662 -0.438 -8.941 1.902 1.00 0.00 H new ATOM 419 N GLY A 663 -2.517 -8.721 -2.712 1.00 0.00 N ATOM 420 CA GLY A 663 -3.056 -9.544 -3.779 1.00 0.00 C ATOM 421 C GLY A 663 -1.974 -10.261 -4.561 1.00 0.00 C ATOM 422 O GLY A 663 -2.059 -11.469 -4.787 1.00 0.00 O ATOM 0 H GLY A 663 -2.802 -7.742 -2.740 1.00 0.00 H new ATOM 0 HA2 GLY A 663 -3.742 -10.278 -3.356 1.00 0.00 H new ATOM 0 HA3 GLY A 663 -3.637 -8.919 -4.457 1.00 0.00 H new ATOM 426 N ILE A 664 -0.954 -9.517 -4.976 1.00 0.00 N ATOM 427 CA ILE A 664 0.149 -10.090 -5.738 1.00 0.00 C ATOM 428 C ILE A 664 0.845 -11.195 -4.951 1.00 0.00 C ATOM 429 O ILE A 664 1.162 -12.253 -5.493 1.00 0.00 O ATOM 430 CB ILE A 664 1.185 -9.017 -6.121 1.00 0.00 C ATOM 431 CG1 ILE A 664 0.526 -7.915 -6.954 1.00 0.00 C ATOM 432 CG2 ILE A 664 2.341 -9.646 -6.885 1.00 0.00 C ATOM 433 CD1 ILE A 664 1.248 -6.588 -6.879 1.00 0.00 C ATOM 0 H ILE A 664 -0.869 -8.516 -4.797 1.00 0.00 H new ATOM 0 HA ILE A 664 -0.280 -10.510 -6.648 1.00 0.00 H new ATOM 0 HB ILE A 664 1.578 -8.570 -5.208 1.00 0.00 H new ATOM 0 HG12 ILE A 664 0.480 -8.236 -7.995 1.00 0.00 H new ATOM 0 HG13 ILE A 664 -0.501 -7.780 -6.616 1.00 0.00 H new ATOM 0 HG21 ILE A 664 3.065 -8.875 -7.149 1.00 0.00 H new ATOM 0 HG22 ILE A 664 2.823 -10.398 -6.261 1.00 0.00 H new ATOM 0 HG23 ILE A 664 1.964 -10.116 -7.793 1.00 0.00 H new ATOM 0 HD11 ILE A 664 0.726 -5.854 -7.493 1.00 0.00 H new ATOM 0 HD12 ILE A 664 1.272 -6.245 -5.845 1.00 0.00 H new ATOM 0 HD13 ILE A 664 2.268 -6.707 -7.245 1.00 0.00 H new ATOM 445 N GLY A 665 1.079 -10.942 -3.667 1.00 0.00 N ATOM 446 CA GLY A 665 1.735 -11.925 -2.825 1.00 0.00 C ATOM 447 C GLY A 665 1.008 -13.255 -2.812 1.00 0.00 C ATOM 448 O GLY A 665 1.619 -14.308 -3.000 1.00 0.00 O ATOM 0 H GLY A 665 0.826 -10.074 -3.195 1.00 0.00 H new ATOM 0 HA2 GLY A 665 2.756 -12.076 -3.176 1.00 0.00 H new ATOM 0 HA3 GLY A 665 1.801 -11.541 -1.807 1.00 0.00 H new ATOM 452 N LEU A 666 -0.301 -13.209 -2.587 1.00 0.00 N ATOM 453 CA LEU A 666 -1.113 -14.421 -2.549 1.00 0.00 C ATOM 454 C LEU A 666 -1.226 -15.045 -3.936 1.00 0.00 C ATOM 455 O LEU A 666 -1.281 -16.267 -4.075 1.00 0.00 O ATOM 456 CB LEU A 666 -2.507 -14.106 -2.003 1.00 0.00 C ATOM 457 CG LEU A 666 -2.553 -13.340 -0.681 1.00 0.00 C ATOM 458 CD1 LEU A 666 -3.979 -13.266 -0.156 1.00 0.00 C ATOM 459 CD2 LEU A 666 -1.639 -13.993 0.346 1.00 0.00 C ATOM 0 H LEU A 666 -0.822 -12.347 -2.428 1.00 0.00 H new ATOM 0 HA LEU A 666 -0.624 -15.137 -1.889 1.00 0.00 H new ATOM 0 HB2 LEU A 666 -3.047 -13.529 -2.753 1.00 0.00 H new ATOM 0 HB3 LEU A 666 -3.046 -15.045 -1.875 1.00 0.00 H new ATOM 0 HG LEU A 666 -2.200 -12.324 -0.860 1.00 0.00 H new ATOM 0 HD11 LEU A 666 -3.992 -12.717 0.786 1.00 0.00 H new ATOM 0 HD12 LEU A 666 -4.608 -12.753 -0.883 1.00 0.00 H new ATOM 0 HD13 LEU A 666 -4.360 -14.274 0.006 1.00 0.00 H new ATOM 0 HD21 LEU A 666 -1.684 -13.434 1.281 1.00 0.00 H new ATOM 0 HD22 LEU A 666 -1.962 -15.019 0.520 1.00 0.00 H new ATOM 0 HD23 LEU A 666 -0.615 -13.994 -0.027 1.00 0.00 H new ATOM 932 N VAL B 651 7.177 9.183 -0.076 1.00 0.00 N ATOM 933 CA VAL B 651 7.872 8.190 -0.886 1.00 0.00 C ATOM 934 C VAL B 651 8.337 7.014 -0.034 1.00 0.00 C ATOM 935 O VAL B 651 8.211 5.857 -0.433 1.00 0.00 O ATOM 936 CB VAL B 651 9.090 8.804 -1.602 1.00 0.00 C ATOM 937 CG1 VAL B 651 9.822 7.745 -2.413 1.00 0.00 C ATOM 938 CG2 VAL B 651 8.658 9.963 -2.488 1.00 0.00 C ATOM 0 HA VAL B 651 7.161 7.836 -1.632 1.00 0.00 H new ATOM 0 HB VAL B 651 9.777 9.189 -0.849 1.00 0.00 H new ATOM 0 HG11 VAL B 651 10.679 8.197 -2.912 1.00 0.00 H new ATOM 0 HG12 VAL B 651 10.165 6.951 -1.749 1.00 0.00 H new ATOM 0 HG13 VAL B 651 9.147 7.327 -3.160 1.00 0.00 H new ATOM 0 HG21 VAL B 651 9.531 10.385 -2.986 1.00 0.00 H new ATOM 0 HG22 VAL B 651 7.951 9.605 -3.236 1.00 0.00 H new ATOM 0 HG23 VAL B 651 8.182 10.730 -1.877 1.00 0.00 H new ATOM 948 N GLY B 652 8.875 7.318 1.143 1.00 0.00 N ATOM 949 CA GLY B 652 9.350 6.275 2.033 1.00 0.00 C ATOM 950 C GLY B 652 8.222 5.432 2.593 1.00 0.00 C ATOM 951 O GLY B 652 8.362 4.219 2.748 1.00 0.00 O ATOM 0 H GLY B 652 8.990 8.268 1.496 1.00 0.00 H new ATOM 0 HA2 GLY B 652 10.047 5.632 1.495 1.00 0.00 H new ATOM 0 HA3 GLY B 652 9.904 6.728 2.855 1.00 0.00 H new ATOM 955 N ALA B 653 7.100 6.075 2.898 1.00 0.00 N ATOM 956 CA ALA B 653 5.943 5.376 3.443 1.00 0.00 C ATOM 957 C ALA B 653 5.270 4.516 2.380 1.00 0.00 C ATOM 958 O ALA B 653 4.839 3.395 2.654 1.00 0.00 O ATOM 959 CB ALA B 653 4.950 6.372 4.025 1.00 0.00 C ATOM 0 H ALA B 653 6.968 7.079 2.777 1.00 0.00 H new ATOM 0 HA ALA B 653 6.290 4.718 4.239 1.00 0.00 H new ATOM 0 HB1 ALA B 653 4.091 5.836 4.428 1.00 0.00 H new ATOM 0 HB2 ALA B 653 5.430 6.941 4.822 1.00 0.00 H new ATOM 0 HB3 ALA B 653 4.617 7.054 3.242 1.00 0.00 H new ATOM 965 N LEU B 654 5.182 5.046 1.165 1.00 0.00 N ATOM 966 CA LEU B 654 4.560 4.326 0.059 1.00 0.00 C ATOM 967 C LEU B 654 5.311 3.032 -0.239 1.00 0.00 C ATOM 968 O LEU B 654 4.707 1.966 -0.365 1.00 0.00 O ATOM 969 CB LEU B 654 4.522 5.206 -1.192 1.00 0.00 C ATOM 970 CG LEU B 654 3.573 6.404 -1.141 1.00 0.00 C ATOM 971 CD1 LEU B 654 4.016 7.479 -2.121 1.00 0.00 C ATOM 972 CD2 LEU B 654 2.145 5.966 -1.436 1.00 0.00 C ATOM 0 H LEU B 654 5.533 5.972 0.921 1.00 0.00 H new ATOM 0 HA LEU B 654 3.540 4.074 0.350 1.00 0.00 H new ATOM 0 HB2 LEU B 654 5.530 5.574 -1.384 1.00 0.00 H new ATOM 0 HB3 LEU B 654 4.243 4.583 -2.042 1.00 0.00 H new ATOM 0 HG LEU B 654 3.603 6.824 -0.136 1.00 0.00 H new ATOM 0 HD11 LEU B 654 3.328 8.323 -2.070 1.00 0.00 H new ATOM 0 HD12 LEU B 654 5.021 7.814 -1.864 1.00 0.00 H new ATOM 0 HD13 LEU B 654 4.016 7.072 -3.132 1.00 0.00 H new ATOM 0 HD21 LEU B 654 1.483 6.831 -1.395 1.00 0.00 H new ATOM 0 HD22 LEU B 654 2.099 5.520 -2.430 1.00 0.00 H new ATOM 0 HD23 LEU B 654 1.829 5.232 -0.694 1.00 0.00 H new ATOM 984 N LEU B 655 6.631 3.132 -0.348 1.00 0.00 N ATOM 985 CA LEU B 655 7.466 1.969 -0.628 1.00 0.00 C ATOM 986 C LEU B 655 7.418 0.973 0.526 1.00 0.00 C ATOM 987 O LEU B 655 7.246 -0.229 0.317 1.00 0.00 O ATOM 988 CB LEU B 655 8.910 2.403 -0.883 1.00 0.00 C ATOM 989 CG LEU B 655 9.136 3.303 -2.098 1.00 0.00 C ATOM 990 CD1 LEU B 655 10.592 3.734 -2.180 1.00 0.00 C ATOM 991 CD2 LEU B 655 8.716 2.590 -3.376 1.00 0.00 C ATOM 0 H LEU B 655 7.146 4.006 -0.247 1.00 0.00 H new ATOM 0 HA LEU B 655 7.077 1.480 -1.521 1.00 0.00 H new ATOM 0 HB2 LEU B 655 9.273 2.924 0.003 1.00 0.00 H new ATOM 0 HB3 LEU B 655 9.522 1.508 -1.000 1.00 0.00 H new ATOM 0 HG LEU B 655 8.520 4.195 -1.984 1.00 0.00 H new ATOM 0 HD11 LEU B 655 10.734 4.374 -3.051 1.00 0.00 H new ATOM 0 HD12 LEU B 655 10.860 4.284 -1.278 1.00 0.00 H new ATOM 0 HD13 LEU B 655 11.228 2.853 -2.270 1.00 0.00 H new ATOM 0 HD21 LEU B 655 8.884 3.246 -4.230 1.00 0.00 H new ATOM 0 HD22 LEU B 655 9.305 1.680 -3.495 1.00 0.00 H new ATOM 0 HD23 LEU B 655 7.658 2.333 -3.318 1.00 0.00 H new ATOM 1003 N LEU B 656 7.569 1.480 1.745 1.00 0.00 N ATOM 1004 CA LEU B 656 7.541 0.636 2.934 1.00 0.00 C ATOM 1005 C LEU B 656 6.191 -0.060 3.076 1.00 0.00 C ATOM 1006 O LEU B 656 6.121 -1.234 3.443 1.00 0.00 O ATOM 1007 CB LEU B 656 7.831 1.470 4.183 1.00 0.00 C ATOM 1008 CG LEU B 656 9.302 1.790 4.450 1.00 0.00 C ATOM 1009 CD1 LEU B 656 9.437 2.736 5.633 1.00 0.00 C ATOM 1010 CD2 LEU B 656 10.089 0.511 4.696 1.00 0.00 C ATOM 0 H LEU B 656 7.712 2.472 1.936 1.00 0.00 H new ATOM 0 HA LEU B 656 8.313 -0.126 2.826 1.00 0.00 H new ATOM 0 HB2 LEU B 656 7.284 2.410 4.103 1.00 0.00 H new ATOM 0 HB3 LEU B 656 7.432 0.942 5.049 1.00 0.00 H new ATOM 0 HG LEU B 656 9.712 2.283 3.569 1.00 0.00 H new ATOM 0 HD11 LEU B 656 10.491 2.952 5.808 1.00 0.00 H new ATOM 0 HD12 LEU B 656 8.907 3.664 5.419 1.00 0.00 H new ATOM 0 HD13 LEU B 656 9.010 2.271 6.521 1.00 0.00 H new ATOM 0 HD21 LEU B 656 11.134 0.757 4.884 1.00 0.00 H new ATOM 0 HD22 LEU B 656 9.677 -0.009 5.561 1.00 0.00 H new ATOM 0 HD23 LEU B 656 10.020 -0.133 3.819 1.00 0.00 H new ATOM 1022 N LEU B 657 5.121 0.669 2.780 1.00 0.00 N ATOM 1023 CA LEU B 657 3.772 0.121 2.872 1.00 0.00 C ATOM 1024 C LEU B 657 3.616 -1.095 1.965 1.00 0.00 C ATOM 1025 O LEU B 657 3.175 -2.158 2.405 1.00 0.00 O ATOM 1026 CB LEU B 657 2.741 1.187 2.497 1.00 0.00 C ATOM 1027 CG LEU B 657 2.382 2.189 3.595 1.00 0.00 C ATOM 1028 CD1 LEU B 657 1.765 3.442 2.993 1.00 0.00 C ATOM 1029 CD2 LEU B 657 1.435 1.558 4.605 1.00 0.00 C ATOM 0 H LEU B 657 5.161 1.641 2.474 1.00 0.00 H new ATOM 0 HA LEU B 657 3.603 -0.193 3.902 1.00 0.00 H new ATOM 0 HB2 LEU B 657 3.117 1.741 1.636 1.00 0.00 H new ATOM 0 HB3 LEU B 657 1.828 0.684 2.179 1.00 0.00 H new ATOM 0 HG LEU B 657 3.297 2.473 4.114 1.00 0.00 H new ATOM 0 HD11 LEU B 657 1.516 4.144 3.789 1.00 0.00 H new ATOM 0 HD12 LEU B 657 2.477 3.906 2.310 1.00 0.00 H new ATOM 0 HD13 LEU B 657 0.860 3.176 2.448 1.00 0.00 H new ATOM 0 HD21 LEU B 657 1.191 2.286 5.379 1.00 0.00 H new ATOM 0 HD22 LEU B 657 0.521 1.244 4.100 1.00 0.00 H new ATOM 0 HD23 LEU B 657 1.914 0.691 5.060 1.00 0.00 H new ATOM 1041 N LEU B 658 3.981 -0.933 0.698 1.00 0.00 N ATOM 1042 CA LEU B 658 3.884 -2.019 -0.271 1.00 0.00 C ATOM 1043 C LEU B 658 4.661 -3.243 0.203 1.00 0.00 C ATOM 1044 O LEU B 658 4.181 -4.373 0.106 1.00 0.00 O ATOM 1045 CB LEU B 658 4.410 -1.562 -1.633 1.00 0.00 C ATOM 1046 CG LEU B 658 3.440 -0.745 -2.487 1.00 0.00 C ATOM 1047 CD1 LEU B 658 4.195 0.037 -3.551 1.00 0.00 C ATOM 1048 CD2 LEU B 658 2.398 -1.651 -3.127 1.00 0.00 C ATOM 0 H LEU B 658 4.347 -0.060 0.318 1.00 0.00 H new ATOM 0 HA LEU B 658 2.834 -2.294 -0.368 1.00 0.00 H new ATOM 0 HB2 LEU B 658 5.310 -0.968 -1.472 1.00 0.00 H new ATOM 0 HB3 LEU B 658 4.707 -2.444 -2.200 1.00 0.00 H new ATOM 0 HG LEU B 658 2.925 -0.035 -1.839 1.00 0.00 H new ATOM 0 HD11 LEU B 658 3.489 0.613 -4.149 1.00 0.00 H new ATOM 0 HD12 LEU B 658 4.901 0.715 -3.072 1.00 0.00 H new ATOM 0 HD13 LEU B 658 4.737 -0.655 -4.196 1.00 0.00 H new ATOM 0 HD21 LEU B 658 1.717 -1.052 -3.731 1.00 0.00 H new ATOM 0 HD22 LEU B 658 2.895 -2.385 -3.761 1.00 0.00 H new ATOM 0 HD23 LEU B 658 1.836 -2.166 -2.348 1.00 0.00 H new ATOM 1060 N VAL B 659 5.864 -3.011 0.718 1.00 0.00 N ATOM 1061 CA VAL B 659 6.707 -4.094 1.210 1.00 0.00 C ATOM 1062 C VAL B 659 6.062 -4.795 2.400 1.00 0.00 C ATOM 1063 O VAL B 659 6.177 -6.011 2.556 1.00 0.00 O ATOM 1064 CB VAL B 659 8.098 -3.579 1.624 1.00 0.00 C ATOM 1065 CG1 VAL B 659 8.962 -4.722 2.133 1.00 0.00 C ATOM 1066 CG2 VAL B 659 8.772 -2.869 0.459 1.00 0.00 C ATOM 0 H VAL B 659 6.277 -2.082 0.805 1.00 0.00 H new ATOM 0 HA VAL B 659 6.820 -4.804 0.391 1.00 0.00 H new ATOM 0 HB VAL B 659 7.973 -2.861 2.435 1.00 0.00 H new ATOM 0 HG11 VAL B 659 9.941 -4.338 2.421 1.00 0.00 H new ATOM 0 HG12 VAL B 659 8.484 -5.182 2.998 1.00 0.00 H new ATOM 0 HG13 VAL B 659 9.081 -5.466 1.346 1.00 0.00 H new ATOM 0 HG21 VAL B 659 9.754 -2.512 0.770 1.00 0.00 H new ATOM 0 HG22 VAL B 659 8.885 -3.563 -0.374 1.00 0.00 H new ATOM 0 HG23 VAL B 659 8.160 -2.023 0.146 1.00 0.00 H new ATOM 1076 N VAL B 660 5.382 -4.020 3.239 1.00 0.00 N ATOM 1077 CA VAL B 660 4.717 -4.566 4.416 1.00 0.00 C ATOM 1078 C VAL B 660 3.574 -5.494 4.019 1.00 0.00 C ATOM 1079 O VAL B 660 3.422 -6.581 4.575 1.00 0.00 O ATOM 1080 CB VAL B 660 4.165 -3.447 5.319 1.00 0.00 C ATOM 1081 CG1 VAL B 660 3.340 -4.034 6.453 1.00 0.00 C ATOM 1082 CG2 VAL B 660 5.300 -2.592 5.861 1.00 0.00 C ATOM 0 H VAL B 660 5.277 -3.012 3.125 1.00 0.00 H new ATOM 0 HA VAL B 660 5.466 -5.132 4.969 1.00 0.00 H new ATOM 0 HB VAL B 660 3.514 -2.809 4.721 1.00 0.00 H new ATOM 0 HG11 VAL B 660 2.958 -3.228 7.080 1.00 0.00 H new ATOM 0 HG12 VAL B 660 2.504 -4.599 6.040 1.00 0.00 H new ATOM 0 HG13 VAL B 660 3.965 -4.696 7.053 1.00 0.00 H new ATOM 0 HG21 VAL B 660 4.892 -1.806 6.497 1.00 0.00 H new ATOM 0 HG22 VAL B 660 5.978 -3.215 6.444 1.00 0.00 H new ATOM 0 HG23 VAL B 660 5.844 -2.141 5.031 1.00 0.00 H new ATOM 1092 N ALA B 661 2.772 -5.057 3.054 1.00 0.00 N ATOM 1093 CA ALA B 661 1.644 -5.850 2.580 1.00 0.00 C ATOM 1094 C ALA B 661 2.111 -7.186 2.013 1.00 0.00 C ATOM 1095 O ALA B 661 1.559 -8.238 2.338 1.00 0.00 O ATOM 1096 CB ALA B 661 0.857 -5.076 1.533 1.00 0.00 C ATOM 0 H ALA B 661 2.882 -4.158 2.585 1.00 0.00 H new ATOM 0 HA ALA B 661 0.993 -6.054 3.430 1.00 0.00 H new ATOM 0 HB1 ALA B 661 0.018 -5.680 1.188 1.00 0.00 H new ATOM 0 HB2 ALA B 661 0.482 -4.151 1.970 1.00 0.00 H new ATOM 0 HB3 ALA B 661 1.506 -4.842 0.689 1.00 0.00 H new ATOM 1102 N LEU B 662 3.131 -7.138 1.163 1.00 0.00 N ATOM 1103 CA LEU B 662 3.673 -8.345 0.549 1.00 0.00 C ATOM 1104 C LEU B 662 4.163 -9.323 1.612 1.00 0.00 C ATOM 1105 O LEU B 662 3.815 -10.503 1.593 1.00 0.00 O ATOM 1106 CB LEU B 662 4.818 -7.989 -0.400 1.00 0.00 C ATOM 1107 CG LEU B 662 4.410 -7.489 -1.787 1.00 0.00 C ATOM 1108 CD1 LEU B 662 5.612 -6.918 -2.523 1.00 0.00 C ATOM 1109 CD2 LEU B 662 3.773 -8.612 -2.592 1.00 0.00 C ATOM 0 H LEU B 662 3.599 -6.276 0.883 1.00 0.00 H new ATOM 0 HA LEU B 662 2.875 -8.824 -0.019 1.00 0.00 H new ATOM 0 HB2 LEU B 662 5.432 -7.223 0.074 1.00 0.00 H new ATOM 0 HB3 LEU B 662 5.448 -8.870 -0.524 1.00 0.00 H new ATOM 0 HG LEU B 662 3.674 -6.694 -1.664 1.00 0.00 H new ATOM 0 HD11 LEU B 662 5.303 -6.567 -3.508 1.00 0.00 H new ATOM 0 HD12 LEU B 662 6.025 -6.085 -1.954 1.00 0.00 H new ATOM 0 HD13 LEU B 662 6.371 -7.692 -2.635 1.00 0.00 H new ATOM 0 HD21 LEU B 662 3.489 -8.239 -3.576 1.00 0.00 H new ATOM 0 HD22 LEU B 662 4.487 -9.428 -2.706 1.00 0.00 H new ATOM 0 HD23 LEU B 662 2.887 -8.975 -2.072 1.00 0.00 H new