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 -159:sc= -0.264 (180deg=-0.879) USER MOD ----------------------------------------------------------------- ATOM 213 N MET A 650 -4.329 10.925 -1.775 1.00 0.00 N ATOM 214 CA MET A 650 -3.265 10.182 -1.110 1.00 0.00 C ATOM 215 C MET A 650 -3.816 8.935 -0.427 1.00 0.00 C ATOM 216 O MET A 650 -3.263 7.844 -0.564 1.00 0.00 O ATOM 217 CB MET A 650 -2.559 11.070 -0.083 1.00 0.00 C ATOM 218 CG MET A 650 -1.873 12.281 -0.696 1.00 0.00 C ATOM 219 SD MET A 650 -0.662 11.830 -1.954 1.00 0.00 S ATOM 220 CE MET A 650 0.263 10.560 -1.093 1.00 0.00 C ATOM 0 HA MET A 650 -2.546 9.871 -1.868 1.00 0.00 H new ATOM 0 HB2 MET A 650 -3.287 11.409 0.654 1.00 0.00 H new ATOM 0 HB3 MET A 650 -1.819 10.475 0.452 1.00 0.00 H new ATOM 0 HG2 MET A 650 -2.625 12.934 -1.139 1.00 0.00 H new ATOM 0 HG3 MET A 650 -1.379 12.851 0.091 1.00 0.00 H new ATOM 0 HE1 MET A 650 1.242 10.445 -1.558 1.00 0.00 H new ATOM 0 HE2 MET A 650 0.389 10.846 -0.049 1.00 0.00 H new ATOM 0 HE3 MET A 650 -0.278 9.615 -1.148 1.00 0.00 H new ATOM 230 N VAL A 651 -4.910 9.103 0.310 1.00 0.00 N ATOM 231 CA VAL A 651 -5.536 7.991 1.014 1.00 0.00 C ATOM 232 C VAL A 651 -5.971 6.900 0.041 1.00 0.00 C ATOM 233 O VAL A 651 -5.721 5.717 0.267 1.00 0.00 O ATOM 234 CB VAL A 651 -6.760 8.457 1.825 1.00 0.00 C ATOM 235 CG1 VAL A 651 -7.404 7.282 2.544 1.00 0.00 C ATOM 236 CG2 VAL A 651 -6.361 9.544 2.812 1.00 0.00 C ATOM 0 H VAL A 651 -5.381 9.999 0.435 1.00 0.00 H new ATOM 0 HA VAL A 651 -4.788 7.588 1.698 1.00 0.00 H new ATOM 0 HB VAL A 651 -7.494 8.875 1.136 1.00 0.00 H new ATOM 0 HG11 VAL A 651 -8.267 7.631 3.111 1.00 0.00 H new ATOM 0 HG12 VAL A 651 -7.726 6.541 1.813 1.00 0.00 H new ATOM 0 HG13 VAL A 651 -6.681 6.831 3.224 1.00 0.00 H new ATOM 0 HG21 VAL A 651 -7.237 9.862 3.377 1.00 0.00 H new ATOM 0 HG22 VAL A 651 -5.609 9.154 3.498 1.00 0.00 H new ATOM 0 HG23 VAL A 651 -5.951 10.395 2.269 1.00 0.00 H new ATOM 246 N GLY A 652 -6.622 7.307 -1.044 1.00 0.00 N ATOM 247 CA GLY A 652 -7.081 6.353 -2.036 1.00 0.00 C ATOM 248 C GLY A 652 -5.941 5.574 -2.662 1.00 0.00 C ATOM 249 O GLY A 652 -6.055 4.370 -2.890 1.00 0.00 O ATOM 0 H GLY A 652 -6.840 8.281 -1.254 1.00 0.00 H new ATOM 0 HA2 GLY A 652 -7.780 5.658 -1.571 1.00 0.00 H new ATOM 0 HA3 GLY A 652 -7.629 6.881 -2.817 1.00 0.00 H new ATOM 253 N ALA A 653 -4.839 6.262 -2.941 1.00 0.00 N ATOM 254 CA ALA A 653 -3.674 5.627 -3.544 1.00 0.00 C ATOM 255 C ALA A 653 -2.962 4.723 -2.543 1.00 0.00 C ATOM 256 O ALA A 653 -2.592 3.593 -2.865 1.00 0.00 O ATOM 257 CB ALA A 653 -2.716 6.681 -4.080 1.00 0.00 C ATOM 0 H ALA A 653 -4.729 7.260 -2.759 1.00 0.00 H new ATOM 0 HA ALA A 653 -4.017 5.008 -4.373 1.00 0.00 H new ATOM 0 HB1 ALA A 653 -1.851 6.192 -4.527 1.00 0.00 H new ATOM 0 HB2 ALA A 653 -3.223 7.283 -4.834 1.00 0.00 H new ATOM 0 HB3 ALA A 653 -2.388 7.323 -3.263 1.00 0.00 H new ATOM 263 N LEU A 654 -2.772 5.227 -1.329 1.00 0.00 N ATOM 264 CA LEU A 654 -2.103 4.465 -0.280 1.00 0.00 C ATOM 265 C LEU A 654 -2.841 3.160 0.000 1.00 0.00 C ATOM 266 O LEU A 654 -2.232 2.092 0.069 1.00 0.00 O ATOM 267 CB LEU A 654 -2.010 5.296 1.001 1.00 0.00 C ATOM 268 CG LEU A 654 -1.041 6.479 0.965 1.00 0.00 C ATOM 269 CD1 LEU A 654 -1.440 7.527 1.993 1.00 0.00 C ATOM 270 CD2 LEU A 654 0.385 6.007 1.207 1.00 0.00 C ATOM 0 H LEU A 654 -3.072 6.160 -1.046 1.00 0.00 H new ATOM 0 HA LEU A 654 -1.097 4.226 -0.625 1.00 0.00 H new ATOM 0 HB2 LEU A 654 -3.005 5.674 1.238 1.00 0.00 H new ATOM 0 HB3 LEU A 654 -1.717 4.636 1.818 1.00 0.00 H new ATOM 0 HG LEU A 654 -1.089 6.934 -0.024 1.00 0.00 H new ATOM 0 HD11 LEU A 654 -0.739 8.361 1.953 1.00 0.00 H new ATOM 0 HD12 LEU A 654 -2.445 7.887 1.774 1.00 0.00 H new ATOM 0 HD13 LEU A 654 -1.421 7.085 2.989 1.00 0.00 H new ATOM 0 HD21 LEU A 654 1.061 6.862 1.178 1.00 0.00 H new ATOM 0 HD22 LEU A 654 0.449 5.527 2.184 1.00 0.00 H new ATOM 0 HD23 LEU A 654 0.668 5.294 0.433 1.00 0.00 H new ATOM 282 N LEU A 655 -4.157 3.253 0.158 1.00 0.00 N ATOM 283 CA LEU A 655 -4.980 2.079 0.428 1.00 0.00 C ATOM 284 C LEU A 655 -4.902 1.082 -0.725 1.00 0.00 C ATOM 285 O LEU A 655 -4.726 -0.118 -0.511 1.00 0.00 O ATOM 286 CB LEU A 655 -6.434 2.493 0.661 1.00 0.00 C ATOM 287 CG LEU A 655 -6.722 3.221 1.974 1.00 0.00 C ATOM 288 CD1 LEU A 655 -8.189 3.612 2.057 1.00 0.00 C ATOM 289 CD2 LEU A 655 -6.331 2.354 3.162 1.00 0.00 C ATOM 0 H LEU A 655 -4.677 4.129 0.104 1.00 0.00 H new ATOM 0 HA LEU A 655 -4.597 1.597 1.328 1.00 0.00 H new ATOM 0 HB2 LEU A 655 -6.744 3.135 -0.163 1.00 0.00 H new ATOM 0 HB3 LEU A 655 -7.056 1.599 0.620 1.00 0.00 H new ATOM 0 HG LEU A 655 -6.123 4.131 2.001 1.00 0.00 H new ATOM 0 HD11 LEU A 655 -8.375 4.129 2.998 1.00 0.00 H new ATOM 0 HD12 LEU A 655 -8.437 4.272 1.225 1.00 0.00 H new ATOM 0 HD13 LEU A 655 -8.808 2.716 2.007 1.00 0.00 H new ATOM 0 HD21 LEU A 655 -6.543 2.889 4.088 1.00 0.00 H new ATOM 0 HD22 LEU A 655 -6.903 1.426 3.139 1.00 0.00 H new ATOM 0 HD23 LEU A 655 -5.267 2.125 3.111 1.00 0.00 H new ATOM 301 N LEU A 656 -5.030 1.588 -1.947 1.00 0.00 N ATOM 302 CA LEU A 656 -4.972 0.743 -3.134 1.00 0.00 C ATOM 303 C LEU A 656 -3.601 0.086 -3.268 1.00 0.00 C ATOM 304 O LEU A 656 -3.493 -1.071 -3.676 1.00 0.00 O ATOM 305 CB LEU A 656 -5.280 1.566 -4.386 1.00 0.00 C ATOM 306 CG LEU A 656 -6.757 1.863 -4.647 1.00 0.00 C ATOM 307 CD1 LEU A 656 -6.911 2.794 -5.839 1.00 0.00 C ATOM 308 CD2 LEU A 656 -7.528 0.571 -4.874 1.00 0.00 C ATOM 0 H LEU A 656 -5.175 2.579 -2.141 1.00 0.00 H new ATOM 0 HA LEU A 656 -5.722 -0.041 -3.029 1.00 0.00 H new ATOM 0 HB2 LEU A 656 -4.747 2.514 -4.314 1.00 0.00 H new ATOM 0 HB3 LEU A 656 -4.878 1.039 -5.251 1.00 0.00 H new ATOM 0 HG LEU A 656 -7.169 2.359 -3.769 1.00 0.00 H new ATOM 0 HD11 LEU A 656 -7.969 2.994 -6.010 1.00 0.00 H new ATOM 0 HD12 LEU A 656 -6.392 3.731 -5.638 1.00 0.00 H new ATOM 0 HD13 LEU A 656 -6.483 2.325 -6.725 1.00 0.00 H new ATOM 0 HD21 LEU A 656 -8.577 0.801 -5.058 1.00 0.00 H new ATOM 0 HD22 LEU A 656 -7.115 0.047 -5.736 1.00 0.00 H new ATOM 0 HD23 LEU A 656 -7.445 -0.062 -3.991 1.00 0.00 H new ATOM 320 N LEU A 657 -2.558 0.831 -2.921 1.00 0.00 N ATOM 321 CA LEU A 657 -1.193 0.320 -3.000 1.00 0.00 C ATOM 322 C LEU A 657 -1.023 -0.917 -2.123 1.00 0.00 C ATOM 323 O LEU A 657 -0.549 -1.956 -2.584 1.00 0.00 O ATOM 324 CB LEU A 657 -0.198 1.401 -2.575 1.00 0.00 C ATOM 325 CG LEU A 657 0.147 2.450 -3.633 1.00 0.00 C ATOM 326 CD1 LEU A 657 0.800 3.663 -2.990 1.00 0.00 C ATOM 327 CD2 LEU A 657 1.056 1.853 -4.698 1.00 0.00 C ATOM 0 H LEU A 657 -2.630 1.790 -2.582 1.00 0.00 H new ATOM 0 HA LEU A 657 -0.995 0.039 -4.034 1.00 0.00 H new ATOM 0 HB2 LEU A 657 -0.601 1.914 -1.702 1.00 0.00 H new ATOM 0 HB3 LEU A 657 0.725 0.914 -2.261 1.00 0.00 H new ATOM 0 HG LEU A 657 -0.777 2.773 -4.112 1.00 0.00 H new ATOM 0 HD11 LEU A 657 1.038 4.398 -3.759 1.00 0.00 H new ATOM 0 HD12 LEU A 657 0.115 4.104 -2.266 1.00 0.00 H new ATOM 0 HD13 LEU A 657 1.716 3.358 -2.484 1.00 0.00 H new ATOM 0 HD21 LEU A 657 1.292 2.613 -5.443 1.00 0.00 H new ATOM 0 HD22 LEU A 657 1.978 1.501 -4.234 1.00 0.00 H new ATOM 0 HD23 LEU A 657 0.551 1.016 -5.180 1.00 0.00 H new ATOM 339 N LEU A 658 -1.414 -0.798 -0.859 1.00 0.00 N ATOM 340 CA LEU A 658 -1.308 -1.908 0.082 1.00 0.00 C ATOM 341 C LEU A 658 -2.091 -3.119 -0.413 1.00 0.00 C ATOM 342 O LEU A 658 -1.624 -4.254 -0.320 1.00 0.00 O ATOM 343 CB LEU A 658 -1.818 -1.484 1.460 1.00 0.00 C ATOM 344 CG LEU A 658 -0.838 -0.689 2.324 1.00 0.00 C ATOM 345 CD1 LEU A 658 -1.579 0.061 3.420 1.00 0.00 C ATOM 346 CD2 LEU A 658 0.214 -1.612 2.923 1.00 0.00 C ATOM 0 H LEU A 658 -1.807 0.055 -0.462 1.00 0.00 H new ATOM 0 HA LEU A 658 -0.257 -2.187 0.160 1.00 0.00 H new ATOM 0 HB2 LEU A 658 -2.719 -0.885 1.323 1.00 0.00 H new ATOM 0 HB3 LEU A 658 -2.110 -2.380 2.008 1.00 0.00 H new ATOM 0 HG LEU A 658 -0.334 0.041 1.691 1.00 0.00 H new ATOM 0 HD11 LEU A 658 -0.865 0.621 4.024 1.00 0.00 H new ATOM 0 HD12 LEU A 658 -2.293 0.751 2.970 1.00 0.00 H new ATOM 0 HD13 LEU A 658 -2.111 -0.650 4.052 1.00 0.00 H new ATOM 0 HD21 LEU A 658 0.903 -1.030 3.535 1.00 0.00 H new ATOM 0 HD22 LEU A 658 -0.273 -2.365 3.542 1.00 0.00 H new ATOM 0 HD23 LEU A 658 0.766 -2.103 2.122 1.00 0.00 H new ATOM 358 N VAL A 659 -3.285 -2.869 -0.942 1.00 0.00 N ATOM 359 CA VAL A 659 -4.133 -3.939 -1.455 1.00 0.00 C ATOM 360 C VAL A 659 -3.479 -4.636 -2.643 1.00 0.00 C ATOM 361 O VAL A 659 -3.611 -5.848 -2.815 1.00 0.00 O ATOM 362 CB VAL A 659 -5.513 -3.405 -1.883 1.00 0.00 C ATOM 363 CG1 VAL A 659 -6.385 -4.537 -2.403 1.00 0.00 C ATOM 364 CG2 VAL A 659 -6.189 -2.690 -0.723 1.00 0.00 C ATOM 0 H VAL A 659 -3.687 -1.935 -1.026 1.00 0.00 H new ATOM 0 HA VAL A 659 -4.265 -4.655 -0.644 1.00 0.00 H new ATOM 0 HB VAL A 659 -5.372 -2.687 -2.691 1.00 0.00 H new ATOM 0 HG11 VAL A 659 -7.356 -4.141 -2.701 1.00 0.00 H new ATOM 0 HG12 VAL A 659 -5.903 -5.002 -3.263 1.00 0.00 H new ATOM 0 HG13 VAL A 659 -6.522 -5.281 -1.618 1.00 0.00 H new ATOM 0 HG21 VAL A 659 -7.163 -2.319 -1.042 1.00 0.00 H new ATOM 0 HG22 VAL A 659 -6.320 -3.385 0.106 1.00 0.00 H new ATOM 0 HG23 VAL A 659 -5.570 -1.853 -0.401 1.00 0.00 H new ATOM 374 N VAL A 660 -2.773 -3.862 -3.461 1.00 0.00 N ATOM 375 CA VAL A 660 -2.096 -4.405 -4.633 1.00 0.00 C ATOM 376 C VAL A 660 -0.974 -5.355 -4.229 1.00 0.00 C ATOM 377 O VAL A 660 -0.821 -6.432 -4.803 1.00 0.00 O ATOM 378 CB VAL A 660 -1.513 -3.285 -5.514 1.00 0.00 C ATOM 379 CG1 VAL A 660 -0.668 -3.871 -6.634 1.00 0.00 C ATOM 380 CG2 VAL A 660 -2.628 -2.415 -6.076 1.00 0.00 C ATOM 0 H VAL A 660 -2.655 -2.857 -3.334 1.00 0.00 H new ATOM 0 HA VAL A 660 -2.845 -4.954 -5.204 1.00 0.00 H new ATOM 0 HB VAL A 660 -0.870 -2.658 -4.896 1.00 0.00 H new ATOM 0 HG11 VAL A 660 -0.265 -3.064 -7.246 1.00 0.00 H new ATOM 0 HG12 VAL A 660 0.153 -4.448 -6.207 1.00 0.00 H new ATOM 0 HG13 VAL A 660 -1.285 -4.522 -7.253 1.00 0.00 H new ATOM 0 HG21 VAL A 660 -2.198 -1.628 -6.696 1.00 0.00 H new ATOM 0 HG22 VAL A 660 -3.298 -3.027 -6.679 1.00 0.00 H new ATOM 0 HG23 VAL A 660 -3.187 -1.965 -5.256 1.00 0.00 H new ATOM 390 N ALA A 661 -0.190 -4.947 -3.236 1.00 0.00 N ATOM 391 CA ALA A 661 0.917 -5.762 -2.752 1.00 0.00 C ATOM 392 C ALA A 661 0.419 -7.093 -2.200 1.00 0.00 C ATOM 393 O ALA A 661 0.976 -8.150 -2.502 1.00 0.00 O ATOM 394 CB ALA A 661 1.703 -5.008 -1.689 1.00 0.00 C ATOM 0 H ALA A 661 -0.301 -4.057 -2.751 1.00 0.00 H new ATOM 0 HA ALA A 661 1.576 -5.972 -3.594 1.00 0.00 H new ATOM 0 HB1 ALA A 661 2.527 -5.629 -1.337 1.00 0.00 H new ATOM 0 HB2 ALA A 661 2.100 -4.086 -2.115 1.00 0.00 H new ATOM 0 HB3 ALA A 661 1.046 -4.768 -0.853 1.00 0.00 H new ATOM 400 N LEU A 662 -0.632 -7.036 -1.390 1.00 0.00 N ATOM 401 CA LEU A 662 -1.205 -8.238 -0.795 1.00 0.00 C ATOM 402 C LEU A 662 -1.682 -9.206 -1.873 1.00 0.00 C ATOM 403 O LEU A 662 -1.346 -10.389 -1.853 1.00 0.00 O ATOM 404 CB LEU A 662 -2.369 -7.869 0.127 1.00 0.00 C ATOM 405 CG LEU A 662 -1.990 -7.375 1.523 1.00 0.00 C ATOM 406 CD1 LEU A 662 -3.195 -6.759 2.217 1.00 0.00 C ATOM 407 CD2 LEU A 662 -1.417 -8.514 2.354 1.00 0.00 C ATOM 0 H LEU A 662 -1.105 -6.170 -1.130 1.00 0.00 H new ATOM 0 HA LEU A 662 -0.428 -8.730 -0.210 1.00 0.00 H new ATOM 0 HB2 LEU A 662 -2.962 -7.096 -0.361 1.00 0.00 H new ATOM 0 HB3 LEU A 662 -3.012 -8.743 0.235 1.00 0.00 H new ATOM 0 HG LEU A 662 -1.224 -6.606 1.420 1.00 0.00 H new ATOM 0 HD11 LEU A 662 -2.906 -6.413 3.209 1.00 0.00 H new ATOM 0 HD12 LEU A 662 -3.561 -5.916 1.631 1.00 0.00 H new ATOM 0 HD13 LEU A 662 -3.983 -7.506 2.309 1.00 0.00 H new ATOM 0 HD21 LEU A 662 -1.153 -8.144 3.345 1.00 0.00 H new ATOM 0 HD22 LEU A 662 -2.161 -9.305 2.448 1.00 0.00 H new ATOM 0 HD23 LEU A 662 -0.527 -8.909 1.865 1.00 0.00 H new ATOM 419 N GLY A 663 -2.467 -8.693 -2.816 1.00 0.00 N ATOM 420 CA GLY A 663 -2.975 -9.525 -3.891 1.00 0.00 C ATOM 421 C GLY A 663 -1.870 -10.234 -4.648 1.00 0.00 C ATOM 422 O GLY A 663 -1.940 -11.443 -4.874 1.00 0.00 O ATOM 0 H GLY A 663 -2.760 -7.717 -2.854 1.00 0.00 H new ATOM 0 HA2 GLY A 663 -3.662 -10.265 -3.480 1.00 0.00 H new ATOM 0 HA3 GLY A 663 -3.548 -8.908 -4.584 1.00 0.00 H new ATOM 426 N ILE A 664 -0.848 -9.482 -5.042 1.00 0.00 N ATOM 427 CA ILE A 664 0.276 -10.047 -5.778 1.00 0.00 C ATOM 428 C ILE A 664 0.945 -11.166 -4.987 1.00 0.00 C ATOM 429 O ILE A 664 1.250 -12.227 -5.529 1.00 0.00 O ATOM 430 CB ILE A 664 1.327 -8.972 -6.113 1.00 0.00 C ATOM 431 CG1 ILE A 664 0.698 -7.858 -6.952 1.00 0.00 C ATOM 432 CG2 ILE A 664 2.506 -9.594 -6.846 1.00 0.00 C ATOM 433 CD1 ILE A 664 1.399 -6.525 -6.810 1.00 0.00 C ATOM 0 H ILE A 664 -0.775 -8.480 -4.864 1.00 0.00 H new ATOM 0 HA ILE A 664 -0.127 -10.452 -6.706 1.00 0.00 H new ATOM 0 HB ILE A 664 1.692 -8.538 -5.182 1.00 0.00 H new ATOM 0 HG12 ILE A 664 0.708 -8.155 -8.001 1.00 0.00 H new ATOM 0 HG13 ILE A 664 -0.347 -7.743 -6.663 1.00 0.00 H new ATOM 0 HG21 ILE A 664 3.240 -8.822 -7.076 1.00 0.00 H new ATOM 0 HG22 ILE A 664 2.966 -10.355 -6.216 1.00 0.00 H new ATOM 0 HG23 ILE A 664 2.158 -10.051 -7.772 1.00 0.00 H new ATOM 0 HD11 ILE A 664 0.899 -5.783 -7.433 1.00 0.00 H new ATOM 0 HD12 ILE A 664 1.366 -6.206 -5.768 1.00 0.00 H new ATOM 0 HD13 ILE A 664 2.437 -6.624 -7.127 1.00 0.00 H new ATOM 445 N GLY A 665 1.169 -10.921 -3.699 1.00 0.00 N ATOM 446 CA GLY A 665 1.799 -11.918 -2.853 1.00 0.00 C ATOM 447 C GLY A 665 1.059 -13.240 -2.866 1.00 0.00 C ATOM 448 O GLY A 665 1.656 -14.293 -3.095 1.00 0.00 O ATOM 0 H GLY A 665 0.925 -10.050 -3.227 1.00 0.00 H new ATOM 0 HA2 GLY A 665 2.825 -12.076 -3.185 1.00 0.00 H new ATOM 0 HA3 GLY A 665 1.849 -11.543 -1.831 1.00 0.00 H new ATOM 452 N LEU A 666 -0.245 -13.189 -2.617 1.00 0.00 N ATOM 453 CA LEU A 666 -1.069 -14.393 -2.599 1.00 0.00 C ATOM 454 C LEU A 666 -1.189 -14.991 -3.997 1.00 0.00 C ATOM 455 O LEU A 666 -1.240 -16.211 -4.159 1.00 0.00 O ATOM 456 CB LEU A 666 -2.459 -14.075 -2.047 1.00 0.00 C ATOM 457 CG LEU A 666 -2.498 -13.291 -0.735 1.00 0.00 C ATOM 458 CD1 LEU A 666 -3.918 -13.219 -0.197 1.00 0.00 C ATOM 459 CD2 LEU A 666 -1.569 -13.923 0.291 1.00 0.00 C ATOM 0 H LEU A 666 -0.755 -12.327 -2.425 1.00 0.00 H new ATOM 0 HA LEU A 666 -0.586 -15.125 -1.951 1.00 0.00 H new ATOM 0 HB2 LEU A 666 -3.007 -13.510 -2.801 1.00 0.00 H new ATOM 0 HB3 LEU A 666 -2.994 -15.014 -1.902 1.00 0.00 H new ATOM 0 HG LEU A 666 -2.154 -12.275 -0.931 1.00 0.00 H new ATOM 0 HD11 LEU A 666 -3.925 -12.657 0.737 1.00 0.00 H new ATOM 0 HD12 LEU A 666 -4.558 -12.721 -0.925 1.00 0.00 H new ATOM 0 HD13 LEU A 666 -4.290 -14.227 -0.017 1.00 0.00 H new ATOM 0 HD21 LEU A 666 -1.609 -13.352 1.219 1.00 0.00 H new ATOM 0 HD22 LEU A 666 -1.883 -14.949 0.482 1.00 0.00 H new ATOM 0 HD23 LEU A 666 -0.549 -13.921 -0.092 1.00 0.00 H new ATOM 932 N VAL B 651 7.820 8.933 -0.308 1.00 0.00 N ATOM 933 CA VAL B 651 8.415 7.814 -1.029 1.00 0.00 C ATOM 934 C VAL B 651 8.813 6.694 -0.075 1.00 0.00 C ATOM 935 O VAL B 651 8.525 5.523 -0.320 1.00 0.00 O ATOM 936 CB VAL B 651 9.655 8.257 -1.829 1.00 0.00 C ATOM 937 CG1 VAL B 651 10.262 7.077 -2.571 1.00 0.00 C ATOM 938 CG2 VAL B 651 9.293 9.376 -2.795 1.00 0.00 C ATOM 0 HA VAL B 651 7.658 7.446 -1.721 1.00 0.00 H new ATOM 0 HB VAL B 651 10.400 8.637 -1.130 1.00 0.00 H new ATOM 0 HG11 VAL B 651 11.137 7.410 -3.130 1.00 0.00 H new ATOM 0 HG12 VAL B 651 10.559 6.311 -1.855 1.00 0.00 H new ATOM 0 HG13 VAL B 651 9.526 6.663 -3.261 1.00 0.00 H new ATOM 0 HG21 VAL B 651 10.180 9.677 -3.352 1.00 0.00 H new ATOM 0 HG22 VAL B 651 8.530 9.024 -3.490 1.00 0.00 H new ATOM 0 HG23 VAL B 651 8.909 10.229 -2.236 1.00 0.00 H new ATOM 948 N GLY B 652 9.479 7.062 1.016 1.00 0.00 N ATOM 949 CA GLY B 652 9.906 6.076 1.992 1.00 0.00 C ATOM 950 C GLY B 652 8.741 5.324 2.605 1.00 0.00 C ATOM 951 O GLY B 652 8.818 4.115 2.818 1.00 0.00 O ATOM 0 H GLY B 652 9.730 8.025 1.241 1.00 0.00 H new ATOM 0 HA2 GLY B 652 10.582 5.366 1.515 1.00 0.00 H new ATOM 0 HA3 GLY B 652 10.470 6.572 2.782 1.00 0.00 H new ATOM 955 N ALA B 653 7.660 6.042 2.890 1.00 0.00 N ATOM 956 CA ALA B 653 6.474 5.436 3.482 1.00 0.00 C ATOM 957 C ALA B 653 5.739 4.566 2.468 1.00 0.00 C ATOM 958 O ALA B 653 5.339 3.441 2.774 1.00 0.00 O ATOM 959 CB ALA B 653 5.547 6.511 4.028 1.00 0.00 C ATOM 0 H ALA B 653 7.581 7.045 2.720 1.00 0.00 H new ATOM 0 HA ALA B 653 6.795 4.798 4.305 1.00 0.00 H new ATOM 0 HB1 ALA B 653 4.666 6.043 4.467 1.00 0.00 H new ATOM 0 HB2 ALA B 653 6.069 7.089 4.791 1.00 0.00 H new ATOM 0 HB3 ALA B 653 5.241 7.173 3.218 1.00 0.00 H new ATOM 965 N LEU B 654 5.563 5.092 1.261 1.00 0.00 N ATOM 966 CA LEU B 654 4.875 4.363 0.202 1.00 0.00 C ATOM 967 C LEU B 654 5.577 3.042 -0.096 1.00 0.00 C ATOM 968 O LEU B 654 4.938 1.992 -0.179 1.00 0.00 O ATOM 969 CB LEU B 654 4.805 5.214 -1.068 1.00 0.00 C ATOM 970 CG LEU B 654 3.883 6.432 -1.009 1.00 0.00 C ATOM 971 CD1 LEU B 654 4.314 7.477 -2.026 1.00 0.00 C ATOM 972 CD2 LEU B 654 2.438 6.019 -1.246 1.00 0.00 C ATOM 0 H LEU B 654 5.887 6.021 0.991 1.00 0.00 H new ATOM 0 HA LEU B 654 3.863 4.146 0.543 1.00 0.00 H new ATOM 0 HB2 LEU B 654 5.812 5.556 -1.308 1.00 0.00 H new ATOM 0 HB3 LEU B 654 4.480 4.577 -1.891 1.00 0.00 H new ATOM 0 HG LEU B 654 3.956 6.871 -0.014 1.00 0.00 H new ATOM 0 HD11 LEU B 654 3.646 8.337 -1.970 1.00 0.00 H new ATOM 0 HD12 LEU B 654 5.334 7.795 -1.811 1.00 0.00 H new ATOM 0 HD13 LEU B 654 4.271 7.049 -3.028 1.00 0.00 H new ATOM 0 HD21 LEU B 654 1.796 6.899 -1.200 1.00 0.00 H new ATOM 0 HD22 LEU B 654 2.349 5.555 -2.228 1.00 0.00 H new ATOM 0 HD23 LEU B 654 2.133 5.307 -0.479 1.00 0.00 H new ATOM 984 N LEU B 655 6.895 3.101 -0.253 1.00 0.00 N ATOM 985 CA LEU B 655 7.685 1.909 -0.539 1.00 0.00 C ATOM 986 C LEU B 655 7.578 0.899 0.599 1.00 0.00 C ATOM 987 O LEU B 655 7.369 -0.293 0.368 1.00 0.00 O ATOM 988 CB LEU B 655 9.150 2.286 -0.766 1.00 0.00 C ATOM 989 CG LEU B 655 9.460 3.021 -2.070 1.00 0.00 C ATOM 990 CD1 LEU B 655 10.941 3.353 -2.157 1.00 0.00 C ATOM 991 CD2 LEU B 655 9.027 2.187 -3.268 1.00 0.00 C ATOM 0 H LEU B 655 7.439 3.961 -0.187 1.00 0.00 H new ATOM 0 HA LEU B 655 7.290 1.450 -1.445 1.00 0.00 H new ATOM 0 HB2 LEU B 655 9.477 2.910 0.066 1.00 0.00 H new ATOM 0 HB3 LEU B 655 9.748 1.375 -0.735 1.00 0.00 H new ATOM 0 HG LEU B 655 8.898 3.955 -2.080 1.00 0.00 H new ATOM 0 HD11 LEU B 655 11.142 3.876 -3.092 1.00 0.00 H new ATOM 0 HD12 LEU B 655 11.221 3.989 -1.318 1.00 0.00 H new ATOM 0 HD13 LEU B 655 11.523 2.432 -2.124 1.00 0.00 H new ATOM 0 HD21 LEU B 655 9.255 2.726 -4.188 1.00 0.00 H new ATOM 0 HD22 LEU B 655 9.561 1.237 -3.262 1.00 0.00 H new ATOM 0 HD23 LEU B 655 7.954 2.001 -3.213 1.00 0.00 H new ATOM 1003 N LEU B 656 7.722 1.383 1.828 1.00 0.00 N ATOM 1004 CA LEU B 656 7.639 0.523 3.003 1.00 0.00 C ATOM 1005 C LEU B 656 6.251 -0.095 3.129 1.00 0.00 C ATOM 1006 O LEU B 656 6.108 -1.255 3.519 1.00 0.00 O ATOM 1007 CB LEU B 656 7.972 1.319 4.266 1.00 0.00 C ATOM 1008 CG LEU B 656 9.458 1.560 4.535 1.00 0.00 C ATOM 1009 CD1 LEU B 656 9.642 2.465 5.744 1.00 0.00 C ATOM 1010 CD2 LEU B 656 10.184 0.239 4.741 1.00 0.00 C ATOM 0 H LEU B 656 7.897 2.366 2.036 1.00 0.00 H new ATOM 0 HA LEU B 656 8.365 -0.282 2.886 1.00 0.00 H new ATOM 0 HB2 LEU B 656 7.473 2.286 4.204 1.00 0.00 H new ATOM 0 HB3 LEU B 656 7.548 0.796 5.123 1.00 0.00 H new ATOM 0 HG LEU B 656 9.889 2.057 3.666 1.00 0.00 H new ATOM 0 HD11 LEU B 656 10.706 2.625 5.920 1.00 0.00 H new ATOM 0 HD12 LEU B 656 9.157 3.423 5.559 1.00 0.00 H new ATOM 0 HD13 LEU B 656 9.196 1.996 6.621 1.00 0.00 H new ATOM 0 HD21 LEU B 656 11.240 0.430 4.931 1.00 0.00 H new ATOM 0 HD22 LEU B 656 9.751 -0.285 5.593 1.00 0.00 H new ATOM 0 HD23 LEU B 656 10.082 -0.376 3.847 1.00 0.00 H new ATOM 1022 N LEU B 657 5.229 0.686 2.796 1.00 0.00 N ATOM 1023 CA LEU B 657 3.850 0.214 2.870 1.00 0.00 C ATOM 1024 C LEU B 657 3.644 -1.007 1.980 1.00 0.00 C ATOM 1025 O LEU B 657 3.140 -2.038 2.428 1.00 0.00 O ATOM 1026 CB LEU B 657 2.887 1.329 2.457 1.00 0.00 C ATOM 1027 CG LEU B 657 2.573 2.375 3.527 1.00 0.00 C ATOM 1028 CD1 LEU B 657 1.981 3.625 2.894 1.00 0.00 C ATOM 1029 CD2 LEU B 657 1.623 1.803 4.569 1.00 0.00 C ATOM 0 H LEU B 657 5.329 1.648 2.472 1.00 0.00 H new ATOM 0 HA LEU B 657 3.644 -0.073 3.901 1.00 0.00 H new ATOM 0 HB2 LEU B 657 3.305 1.840 1.590 1.00 0.00 H new ATOM 0 HB3 LEU B 657 1.950 0.873 2.137 1.00 0.00 H new ATOM 0 HG LEU B 657 3.504 2.649 4.024 1.00 0.00 H new ATOM 0 HD11 LEU B 657 1.764 4.358 3.671 1.00 0.00 H new ATOM 0 HD12 LEU B 657 2.694 4.047 2.186 1.00 0.00 H new ATOM 0 HD13 LEU B 657 1.060 3.367 2.371 1.00 0.00 H new ATOM 0 HD21 LEU B 657 1.410 2.561 5.323 1.00 0.00 H new ATOM 0 HD22 LEU B 657 0.694 1.500 4.087 1.00 0.00 H new ATOM 0 HD23 LEU B 657 2.084 0.937 5.045 1.00 0.00 H new ATOM 1041 N LEU B 658 4.038 -0.886 0.717 1.00 0.00 N ATOM 1042 CA LEU B 658 3.898 -1.981 -0.237 1.00 0.00 C ATOM 1043 C LEU B 658 4.647 -3.220 0.244 1.00 0.00 C ATOM 1044 O LEU B 658 4.144 -4.340 0.144 1.00 0.00 O ATOM 1045 CB LEU B 658 4.421 -1.557 -1.611 1.00 0.00 C ATOM 1046 CG LEU B 658 3.465 -0.722 -2.464 1.00 0.00 C ATOM 1047 CD1 LEU B 658 4.228 0.018 -3.551 1.00 0.00 C ATOM 1048 CD2 LEU B 658 2.385 -1.604 -3.073 1.00 0.00 C ATOM 0 H LEU B 658 4.457 -0.041 0.330 1.00 0.00 H new ATOM 0 HA LEU B 658 2.839 -2.227 -0.318 1.00 0.00 H new ATOM 0 HB2 LEU B 658 5.340 -0.988 -1.468 1.00 0.00 H new ATOM 0 HB3 LEU B 658 4.685 -2.455 -2.170 1.00 0.00 H new ATOM 0 HG LEU B 658 2.984 0.015 -1.821 1.00 0.00 H new ATOM 0 HD11 LEU B 658 3.532 0.607 -4.148 1.00 0.00 H new ATOM 0 HD12 LEU B 658 4.963 0.680 -3.093 1.00 0.00 H new ATOM 0 HD13 LEU B 658 4.737 -0.701 -4.192 1.00 0.00 H new ATOM 0 HD21 LEU B 658 1.714 -0.993 -3.677 1.00 0.00 H new ATOM 0 HD22 LEU B 658 2.848 -2.364 -3.702 1.00 0.00 H new ATOM 0 HD23 LEU B 658 1.818 -2.087 -2.277 1.00 0.00 H new ATOM 1060 N VAL B 659 5.850 -3.012 0.769 1.00 0.00 N ATOM 1061 CA VAL B 659 6.667 -4.111 1.269 1.00 0.00 C ATOM 1062 C VAL B 659 5.999 -4.797 2.455 1.00 0.00 C ATOM 1063 O VAL B 659 6.095 -6.013 2.618 1.00 0.00 O ATOM 1064 CB VAL B 659 8.065 -3.624 1.692 1.00 0.00 C ATOM 1065 CG1 VAL B 659 8.906 -4.788 2.195 1.00 0.00 C ATOM 1066 CG2 VAL B 659 8.756 -2.917 0.536 1.00 0.00 C ATOM 0 H VAL B 659 6.281 -2.092 0.859 1.00 0.00 H new ATOM 0 HA VAL B 659 6.771 -4.825 0.452 1.00 0.00 H new ATOM 0 HB VAL B 659 7.950 -2.910 2.508 1.00 0.00 H new ATOM 0 HG11 VAL B 659 9.891 -4.425 2.489 1.00 0.00 H new ATOM 0 HG12 VAL B 659 8.416 -5.246 3.054 1.00 0.00 H new ATOM 0 HG13 VAL B 659 9.014 -5.528 1.402 1.00 0.00 H new ATOM 0 HG21 VAL B 659 9.743 -2.580 0.853 1.00 0.00 H new ATOM 0 HG22 VAL B 659 8.860 -3.606 -0.302 1.00 0.00 H new ATOM 0 HG23 VAL B 659 8.161 -2.058 0.227 1.00 0.00 H new ATOM 1076 N VAL B 660 5.319 -4.008 3.282 1.00 0.00 N ATOM 1077 CA VAL B 660 4.633 -4.539 4.453 1.00 0.00 C ATOM 1078 C VAL B 660 3.485 -5.457 4.049 1.00 0.00 C ATOM 1079 O VAL B 660 3.306 -6.533 4.619 1.00 0.00 O ATOM 1080 CB VAL B 660 4.082 -3.408 5.342 1.00 0.00 C ATOM 1081 CG1 VAL B 660 3.207 -3.976 6.448 1.00 0.00 C ATOM 1082 CG2 VAL B 660 5.222 -2.584 5.922 1.00 0.00 C ATOM 0 H VAL B 660 5.229 -2.999 3.162 1.00 0.00 H new ATOM 0 HA VAL B 660 5.369 -5.110 5.018 1.00 0.00 H new ATOM 0 HB VAL B 660 3.466 -2.752 4.726 1.00 0.00 H new ATOM 0 HG11 VAL B 660 2.827 -3.162 7.066 1.00 0.00 H new ATOM 0 HG12 VAL B 660 2.370 -4.519 6.008 1.00 0.00 H new ATOM 0 HG13 VAL B 660 3.795 -4.655 7.065 1.00 0.00 H new ATOM 0 HG21 VAL B 660 4.815 -1.789 6.547 1.00 0.00 H new ATOM 0 HG22 VAL B 660 5.865 -3.226 6.524 1.00 0.00 H new ATOM 0 HG23 VAL B 660 5.803 -2.146 5.111 1.00 0.00 H new ATOM 1092 N ALA B 661 2.710 -5.025 3.059 1.00 0.00 N ATOM 1093 CA ALA B 661 1.580 -5.809 2.576 1.00 0.00 C ATOM 1094 C ALA B 661 2.043 -7.148 2.010 1.00 0.00 C ATOM 1095 O ALA B 661 1.460 -8.192 2.303 1.00 0.00 O ATOM 1096 CB ALA B 661 0.807 -5.028 1.523 1.00 0.00 C ATOM 0 H ALA B 661 2.844 -4.137 2.576 1.00 0.00 H new ATOM 0 HA ALA B 661 0.921 -6.009 3.421 1.00 0.00 H new ATOM 0 HB1 ALA B 661 -0.034 -5.626 1.171 1.00 0.00 H new ATOM 0 HB2 ALA B 661 0.436 -4.100 1.958 1.00 0.00 H new ATOM 0 HB3 ALA B 661 1.465 -4.798 0.685 1.00 0.00 H new ATOM 1102 N LEU B 662 3.093 -7.110 1.197 1.00 0.00 N ATOM 1103 CA LEU B 662 3.635 -8.320 0.589 1.00 0.00 C ATOM 1104 C LEU B 662 4.103 -9.303 1.657 1.00 0.00 C ATOM 1105 O LEU B 662 3.745 -10.480 1.632 1.00 0.00 O ATOM 1106 CB LEU B 662 4.796 -7.971 -0.343 1.00 0.00 C ATOM 1107 CG LEU B 662 4.411 -7.462 -1.733 1.00 0.00 C ATOM 1108 CD1 LEU B 662 5.615 -6.844 -2.427 1.00 0.00 C ATOM 1109 CD2 LEU B 662 3.830 -8.590 -2.572 1.00 0.00 C ATOM 0 H LEU B 662 3.586 -6.254 0.944 1.00 0.00 H new ATOM 0 HA LEU B 662 2.842 -8.792 0.009 1.00 0.00 H new ATOM 0 HB2 LEU B 662 5.410 -7.213 0.143 1.00 0.00 H new ATOM 0 HB3 LEU B 662 5.419 -8.857 -0.462 1.00 0.00 H new ATOM 0 HG LEU B 662 3.648 -6.692 -1.619 1.00 0.00 H new ATOM 0 HD11 LEU B 662 5.322 -6.487 -3.415 1.00 0.00 H new ATOM 0 HD12 LEU B 662 5.987 -6.008 -1.835 1.00 0.00 H new ATOM 0 HD13 LEU B 662 6.400 -7.593 -2.530 1.00 0.00 H new ATOM 0 HD21 LEU B 662 3.562 -8.209 -3.558 1.00 0.00 H new ATOM 0 HD22 LEU B 662 4.570 -9.383 -2.678 1.00 0.00 H new ATOM 0 HD23 LEU B 662 2.941 -8.987 -2.082 1.00 0.00 H new