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 -156:sc= -0.595 (180deg=-1.37) USER MOD ----------------------------------------------------------------- ATOM 213 N MET A 650 -4.117 10.950 -1.561 1.00 0.00 N ATOM 214 CA MET A 650 -3.055 10.217 -0.881 1.00 0.00 C ATOM 215 C MET A 650 -3.602 8.956 -0.220 1.00 0.00 C ATOM 216 O MET A 650 -3.016 7.879 -0.335 1.00 0.00 O ATOM 217 CB MET A 650 -2.384 11.107 0.167 1.00 0.00 C ATOM 218 CG MET A 650 -1.761 12.366 -0.413 1.00 0.00 C ATOM 219 SD MET A 650 -0.586 12.014 -1.735 1.00 0.00 S ATOM 220 CE MET A 650 0.320 10.641 -1.026 1.00 0.00 C ATOM 0 HA MET A 650 -2.315 9.923 -1.625 1.00 0.00 H new ATOM 0 HB2 MET A 650 -3.122 11.390 0.918 1.00 0.00 H new ATOM 0 HB3 MET A 650 -1.612 10.532 0.679 1.00 0.00 H new ATOM 0 HG2 MET A 650 -2.550 13.014 -0.796 1.00 0.00 H new ATOM 0 HG3 MET A 650 -1.255 12.915 0.381 1.00 0.00 H new ATOM 0 HE1 MET A 650 1.308 10.582 -1.484 1.00 0.00 H new ATOM 0 HE2 MET A 650 0.426 10.791 0.048 1.00 0.00 H new ATOM 0 HE3 MET A 650 -0.222 9.713 -1.211 1.00 0.00 H new ATOM 230 N VAL A 651 -4.727 9.097 0.473 1.00 0.00 N ATOM 231 CA VAL A 651 -5.353 7.968 1.152 1.00 0.00 C ATOM 232 C VAL A 651 -5.796 6.904 0.154 1.00 0.00 C ATOM 233 O VAL A 651 -5.622 5.708 0.388 1.00 0.00 O ATOM 234 CB VAL A 651 -6.571 8.417 1.981 1.00 0.00 C ATOM 235 CG1 VAL A 651 -7.209 7.227 2.681 1.00 0.00 C ATOM 236 CG2 VAL A 651 -6.165 9.483 2.988 1.00 0.00 C ATOM 0 H VAL A 651 -5.224 9.981 0.579 1.00 0.00 H new ATOM 0 HA VAL A 651 -4.603 7.545 1.821 1.00 0.00 H new ATOM 0 HB VAL A 651 -7.309 8.849 1.305 1.00 0.00 H new ATOM 0 HG11 VAL A 651 -8.068 7.564 3.262 1.00 0.00 H new ATOM 0 HG12 VAL A 651 -7.536 6.500 1.938 1.00 0.00 H new ATOM 0 HG13 VAL A 651 -6.481 6.763 3.346 1.00 0.00 H new ATOM 0 HG21 VAL A 651 -7.037 9.789 3.565 1.00 0.00 H new ATOM 0 HG22 VAL A 651 -5.408 9.079 3.660 1.00 0.00 H new ATOM 0 HG23 VAL A 651 -5.758 10.346 2.460 1.00 0.00 H new ATOM 246 N GLY A 652 -6.370 7.347 -0.960 1.00 0.00 N ATOM 247 CA GLY A 652 -6.829 6.419 -1.978 1.00 0.00 C ATOM 248 C GLY A 652 -5.695 5.617 -2.585 1.00 0.00 C ATOM 249 O GLY A 652 -5.828 4.415 -2.812 1.00 0.00 O ATOM 0 H GLY A 652 -6.526 8.332 -1.176 1.00 0.00 H new ATOM 0 HA2 GLY A 652 -7.559 5.737 -1.541 1.00 0.00 H new ATOM 0 HA3 GLY A 652 -7.341 6.972 -2.765 1.00 0.00 H new ATOM 253 N ALA A 653 -4.576 6.284 -2.851 1.00 0.00 N ATOM 254 CA ALA A 653 -3.415 5.626 -3.435 1.00 0.00 C ATOM 255 C ALA A 653 -2.741 4.703 -2.425 1.00 0.00 C ATOM 256 O ALA A 653 -2.423 3.554 -2.734 1.00 0.00 O ATOM 257 CB ALA A 653 -2.425 6.660 -3.950 1.00 0.00 C ATOM 0 H ALA A 653 -4.450 7.280 -2.671 1.00 0.00 H new ATOM 0 HA ALA A 653 -3.757 5.018 -4.273 1.00 0.00 H new ATOM 0 HB1 ALA A 653 -1.563 6.154 -4.384 1.00 0.00 H new ATOM 0 HB2 ALA A 653 -2.905 7.276 -4.711 1.00 0.00 H new ATOM 0 HB3 ALA A 653 -2.097 7.293 -3.125 1.00 0.00 H new ATOM 263 N LEU A 654 -2.524 5.213 -1.218 1.00 0.00 N ATOM 264 CA LEU A 654 -1.886 4.435 -0.162 1.00 0.00 C ATOM 265 C LEU A 654 -2.642 3.134 0.089 1.00 0.00 C ATOM 266 O LEU A 654 -2.046 2.058 0.149 1.00 0.00 O ATOM 267 CB LEU A 654 -1.814 5.253 1.129 1.00 0.00 C ATOM 268 CG LEU A 654 -0.862 6.449 1.114 1.00 0.00 C ATOM 269 CD1 LEU A 654 -1.278 7.475 2.156 1.00 0.00 C ATOM 270 CD2 LEU A 654 0.570 5.993 1.353 1.00 0.00 C ATOM 0 H LEU A 654 -2.780 6.162 -0.946 1.00 0.00 H new ATOM 0 HA LEU A 654 -0.875 4.189 -0.487 1.00 0.00 H new ATOM 0 HB2 LEU A 654 -2.815 5.614 1.363 1.00 0.00 H new ATOM 0 HB3 LEU A 654 -1.517 4.588 1.940 1.00 0.00 H new ATOM 0 HG LEU A 654 -0.913 6.918 0.132 1.00 0.00 H new ATOM 0 HD11 LEU A 654 -0.589 8.319 2.131 1.00 0.00 H new ATOM 0 HD12 LEU A 654 -2.288 7.824 1.940 1.00 0.00 H new ATOM 0 HD13 LEU A 654 -1.256 7.018 3.145 1.00 0.00 H new ATOM 0 HD21 LEU A 654 1.234 6.857 1.339 1.00 0.00 H new ATOM 0 HD22 LEU A 654 0.638 5.499 2.322 1.00 0.00 H new ATOM 0 HD23 LEU A 654 0.865 5.296 0.569 1.00 0.00 H new ATOM 282 N LEU A 655 -3.959 3.239 0.231 1.00 0.00 N ATOM 283 CA LEU A 655 -4.798 2.071 0.472 1.00 0.00 C ATOM 284 C LEU A 655 -4.739 1.105 -0.707 1.00 0.00 C ATOM 285 O LEU A 655 -4.547 -0.098 -0.529 1.00 0.00 O ATOM 286 CB LEU A 655 -6.245 2.500 0.722 1.00 0.00 C ATOM 287 CG LEU A 655 -6.521 3.182 2.062 1.00 0.00 C ATOM 288 CD1 LEU A 655 -7.979 3.606 2.156 1.00 0.00 C ATOM 289 CD2 LEU A 655 -6.158 2.258 3.215 1.00 0.00 C ATOM 0 H LEU A 655 -4.468 4.121 0.183 1.00 0.00 H new ATOM 0 HA LEU A 655 -4.419 1.559 1.357 1.00 0.00 H new ATOM 0 HB2 LEU A 655 -6.545 3.178 -0.077 1.00 0.00 H new ATOM 0 HB3 LEU A 655 -6.882 1.619 0.648 1.00 0.00 H new ATOM 0 HG LEU A 655 -5.899 4.075 2.128 1.00 0.00 H new ATOM 0 HD11 LEU A 655 -8.156 4.089 3.117 1.00 0.00 H new ATOM 0 HD12 LEU A 655 -8.208 4.304 1.351 1.00 0.00 H new ATOM 0 HD13 LEU A 655 -8.620 2.728 2.068 1.00 0.00 H new ATOM 0 HD21 LEU A 655 -6.361 2.760 4.161 1.00 0.00 H new ATOM 0 HD22 LEU A 655 -6.753 1.347 3.152 1.00 0.00 H new ATOM 0 HD23 LEU A 655 -5.099 2.004 3.159 1.00 0.00 H new ATOM 301 N LEU A 656 -4.903 1.640 -1.912 1.00 0.00 N ATOM 302 CA LEU A 656 -4.865 0.826 -3.122 1.00 0.00 C ATOM 303 C LEU A 656 -3.520 0.122 -3.263 1.00 0.00 C ATOM 304 O LEU A 656 -3.455 -1.046 -3.650 1.00 0.00 O ATOM 305 CB LEU A 656 -5.131 1.695 -4.353 1.00 0.00 C ATOM 306 CG LEU A 656 -6.590 2.079 -4.601 1.00 0.00 C ATOM 307 CD1 LEU A 656 -6.682 3.187 -5.638 1.00 0.00 C ATOM 308 CD2 LEU A 656 -7.394 0.864 -5.043 1.00 0.00 C ATOM 0 H LEU A 656 -5.064 2.634 -2.077 1.00 0.00 H new ATOM 0 HA LEU A 656 -5.644 0.068 -3.045 1.00 0.00 H new ATOM 0 HB2 LEU A 656 -4.546 2.610 -4.260 1.00 0.00 H new ATOM 0 HB3 LEU A 656 -4.761 1.168 -5.232 1.00 0.00 H new ATOM 0 HG LEU A 656 -7.012 2.449 -3.666 1.00 0.00 H new ATOM 0 HD11 LEU A 656 -7.728 3.447 -5.801 1.00 0.00 H new ATOM 0 HD12 LEU A 656 -6.142 4.064 -5.282 1.00 0.00 H new ATOM 0 HD13 LEU A 656 -6.243 2.846 -6.575 1.00 0.00 H new ATOM 0 HD21 LEU A 656 -8.430 1.156 -5.215 1.00 0.00 H new ATOM 0 HD22 LEU A 656 -6.972 0.464 -5.965 1.00 0.00 H new ATOM 0 HD23 LEU A 656 -7.357 0.101 -4.266 1.00 0.00 H new ATOM 320 N LEU A 657 -2.447 0.838 -2.946 1.00 0.00 N ATOM 321 CA LEU A 657 -1.101 0.282 -3.036 1.00 0.00 C ATOM 322 C LEU A 657 -0.972 -0.970 -2.174 1.00 0.00 C ATOM 323 O LEU A 657 -0.536 -2.020 -2.648 1.00 0.00 O ATOM 324 CB LEU A 657 -0.068 1.323 -2.602 1.00 0.00 C ATOM 325 CG LEU A 657 0.310 2.371 -3.649 1.00 0.00 C ATOM 326 CD1 LEU A 657 1.256 3.403 -3.055 1.00 0.00 C ATOM 327 CD2 LEU A 657 0.938 1.707 -4.866 1.00 0.00 C ATOM 0 H LEU A 657 -2.483 1.805 -2.624 1.00 0.00 H new ATOM 0 HA LEU A 657 -0.916 0.007 -4.074 1.00 0.00 H new ATOM 0 HB2 LEU A 657 -0.450 1.840 -1.722 1.00 0.00 H new ATOM 0 HB3 LEU A 657 0.838 0.800 -2.296 1.00 0.00 H new ATOM 0 HG LEU A 657 -0.599 2.882 -3.967 1.00 0.00 H new ATOM 0 HD11 LEU A 657 1.514 4.140 -3.815 1.00 0.00 H new ATOM 0 HD12 LEU A 657 0.770 3.901 -2.216 1.00 0.00 H new ATOM 0 HD13 LEU A 657 2.163 2.908 -2.708 1.00 0.00 H new ATOM 0 HD21 LEU A 657 1.201 2.468 -5.601 1.00 0.00 H new ATOM 0 HD22 LEU A 657 1.836 1.169 -4.564 1.00 0.00 H new ATOM 0 HD23 LEU A 657 0.227 1.008 -5.306 1.00 0.00 H new ATOM 339 N LEU A 658 -1.354 -0.852 -0.907 1.00 0.00 N ATOM 340 CA LEU A 658 -1.283 -1.975 0.021 1.00 0.00 C ATOM 341 C LEU A 658 -2.073 -3.169 -0.507 1.00 0.00 C ATOM 342 O LEU A 658 -1.618 -4.311 -0.430 1.00 0.00 O ATOM 343 CB LEU A 658 -1.818 -1.563 1.393 1.00 0.00 C ATOM 344 CG LEU A 658 -0.849 -0.784 2.284 1.00 0.00 C ATOM 345 CD1 LEU A 658 -1.605 -0.053 3.383 1.00 0.00 C ATOM 346 CD2 LEU A 658 0.194 -1.717 2.882 1.00 0.00 C ATOM 0 H LEU A 658 -1.716 0.010 -0.499 1.00 0.00 H new ATOM 0 HA LEU A 658 -0.238 -2.268 0.118 1.00 0.00 H new ATOM 0 HB2 LEU A 658 -2.712 -0.957 1.245 1.00 0.00 H new ATOM 0 HB3 LEU A 658 -2.127 -2.462 1.926 1.00 0.00 H new ATOM 0 HG LEU A 658 -0.336 -0.044 1.670 1.00 0.00 H new ATOM 0 HD11 LEU A 658 -0.899 0.496 4.007 1.00 0.00 H new ATOM 0 HD12 LEU A 658 -2.313 0.645 2.936 1.00 0.00 H new ATOM 0 HD13 LEU A 658 -2.145 -0.775 3.995 1.00 0.00 H new ATOM 0 HD21 LEU A 658 0.875 -1.145 3.513 1.00 0.00 H new ATOM 0 HD22 LEU A 658 -0.302 -2.480 3.482 1.00 0.00 H new ATOM 0 HD23 LEU A 658 0.757 -2.195 2.080 1.00 0.00 H new ATOM 358 N VAL A 659 -3.257 -2.897 -1.046 1.00 0.00 N ATOM 359 CA VAL A 659 -4.109 -3.948 -1.590 1.00 0.00 C ATOM 360 C VAL A 659 -3.469 -4.596 -2.813 1.00 0.00 C ATOM 361 O VAL A 659 -3.593 -5.802 -3.026 1.00 0.00 O ATOM 362 CB VAL A 659 -5.496 -3.401 -1.978 1.00 0.00 C ATOM 363 CG1 VAL A 659 -6.382 -4.520 -2.504 1.00 0.00 C ATOM 364 CG2 VAL A 659 -6.146 -2.708 -0.791 1.00 0.00 C ATOM 0 H VAL A 659 -3.648 -1.958 -1.118 1.00 0.00 H new ATOM 0 HA VAL A 659 -4.228 -4.697 -0.807 1.00 0.00 H new ATOM 0 HB VAL A 659 -5.369 -2.666 -2.773 1.00 0.00 H new ATOM 0 HG11 VAL A 659 -7.358 -4.116 -2.773 1.00 0.00 H new ATOM 0 HG12 VAL A 659 -5.919 -4.967 -3.384 1.00 0.00 H new ATOM 0 HG13 VAL A 659 -6.505 -5.280 -1.732 1.00 0.00 H new ATOM 0 HG21 VAL A 659 -7.125 -2.328 -1.083 1.00 0.00 H new ATOM 0 HG22 VAL A 659 -6.262 -3.419 0.027 1.00 0.00 H new ATOM 0 HG23 VAL A 659 -5.518 -1.879 -0.465 1.00 0.00 H new ATOM 374 N VAL A 660 -2.784 -3.786 -3.614 1.00 0.00 N ATOM 375 CA VAL A 660 -2.123 -4.280 -4.815 1.00 0.00 C ATOM 376 C VAL A 660 -1.005 -5.256 -4.466 1.00 0.00 C ATOM 377 O VAL A 660 -0.843 -6.289 -5.115 1.00 0.00 O ATOM 378 CB VAL A 660 -1.538 -3.125 -5.650 1.00 0.00 C ATOM 379 CG1 VAL A 660 -0.713 -3.666 -6.807 1.00 0.00 C ATOM 380 CG2 VAL A 660 -2.650 -2.218 -6.155 1.00 0.00 C ATOM 0 H VAL A 660 -2.673 -2.785 -3.453 1.00 0.00 H new ATOM 0 HA VAL A 660 -2.882 -4.796 -5.403 1.00 0.00 H new ATOM 0 HB VAL A 660 -0.880 -2.535 -5.012 1.00 0.00 H new ATOM 0 HG11 VAL A 660 -0.308 -2.835 -7.385 1.00 0.00 H new ATOM 0 HG12 VAL A 660 0.106 -4.271 -6.418 1.00 0.00 H new ATOM 0 HG13 VAL A 660 -1.345 -4.280 -7.448 1.00 0.00 H new ATOM 0 HG21 VAL A 660 -2.220 -1.407 -6.743 1.00 0.00 H new ATOM 0 HG22 VAL A 660 -3.335 -2.794 -6.778 1.00 0.00 H new ATOM 0 HG23 VAL A 660 -3.194 -1.802 -5.307 1.00 0.00 H new ATOM 390 N ALA A 661 -0.236 -4.922 -3.434 1.00 0.00 N ATOM 391 CA ALA A 661 0.865 -5.770 -2.996 1.00 0.00 C ATOM 392 C ALA A 661 0.354 -7.113 -2.486 1.00 0.00 C ATOM 393 O ALA A 661 0.878 -8.167 -2.850 1.00 0.00 O ATOM 394 CB ALA A 661 1.675 -5.067 -1.917 1.00 0.00 C ATOM 0 H ALA A 661 -0.356 -4.070 -2.886 1.00 0.00 H new ATOM 0 HA ALA A 661 1.510 -5.959 -3.854 1.00 0.00 H new ATOM 0 HB1 ALA A 661 2.494 -5.712 -1.599 1.00 0.00 H new ATOM 0 HB2 ALA A 661 2.079 -4.136 -2.314 1.00 0.00 H new ATOM 0 HB3 ALA A 661 1.033 -4.849 -1.064 1.00 0.00 H new ATOM 400 N LEU A 662 -0.670 -7.069 -1.641 1.00 0.00 N ATOM 401 CA LEU A 662 -1.251 -8.284 -1.080 1.00 0.00 C ATOM 402 C LEU A 662 -1.795 -9.187 -2.182 1.00 0.00 C ATOM 403 O LEU A 662 -1.515 -10.384 -2.212 1.00 0.00 O ATOM 404 CB LEU A 662 -2.369 -7.931 -0.097 1.00 0.00 C ATOM 405 CG LEU A 662 -1.922 -7.514 1.305 1.00 0.00 C ATOM 406 CD1 LEU A 662 -3.055 -6.814 2.040 1.00 0.00 C ATOM 407 CD2 LEU A 662 -1.441 -8.724 2.093 1.00 0.00 C ATOM 0 H LEU A 662 -1.115 -6.206 -1.329 1.00 0.00 H new ATOM 0 HA LEU A 662 -0.465 -8.822 -0.550 1.00 0.00 H new ATOM 0 HB2 LEU A 662 -2.959 -7.121 -0.525 1.00 0.00 H new ATOM 0 HB3 LEU A 662 -3.030 -8.793 -0.005 1.00 0.00 H new ATOM 0 HG LEU A 662 -1.092 -6.814 1.208 1.00 0.00 H new ATOM 0 HD11 LEU A 662 -2.719 -6.525 3.036 1.00 0.00 H new ATOM 0 HD12 LEU A 662 -3.354 -5.925 1.485 1.00 0.00 H new ATOM 0 HD13 LEU A 662 -3.905 -7.491 2.127 1.00 0.00 H new ATOM 0 HD21 LEU A 662 -1.127 -8.409 3.088 1.00 0.00 H new ATOM 0 HD22 LEU A 662 -2.252 -9.447 2.181 1.00 0.00 H new ATOM 0 HD23 LEU A 662 -0.599 -9.184 1.575 1.00 0.00 H new ATOM 419 N GLY A 663 -2.573 -8.603 -3.089 1.00 0.00 N ATOM 420 CA GLY A 663 -3.142 -9.369 -4.182 1.00 0.00 C ATOM 421 C GLY A 663 -2.090 -10.123 -4.971 1.00 0.00 C ATOM 422 O GLY A 663 -2.223 -11.324 -5.207 1.00 0.00 O ATOM 0 H GLY A 663 -2.819 -7.613 -3.086 1.00 0.00 H new ATOM 0 HA2 GLY A 663 -3.870 -10.076 -3.785 1.00 0.00 H new ATOM 0 HA3 GLY A 663 -3.681 -8.697 -4.850 1.00 0.00 H new ATOM 426 N ILE A 664 -1.042 -9.417 -5.381 1.00 0.00 N ATOM 427 CA ILE A 664 0.037 -10.027 -6.149 1.00 0.00 C ATOM 428 C ILE A 664 0.699 -11.155 -5.365 1.00 0.00 C ATOM 429 O ILE A 664 0.995 -12.216 -5.913 1.00 0.00 O ATOM 430 CB ILE A 664 1.107 -8.990 -6.538 1.00 0.00 C ATOM 431 CG1 ILE A 664 0.479 -7.861 -7.358 1.00 0.00 C ATOM 432 CG2 ILE A 664 2.231 -9.656 -7.318 1.00 0.00 C ATOM 433 CD1 ILE A 664 1.265 -6.569 -7.307 1.00 0.00 C ATOM 0 H ILE A 664 -0.917 -8.422 -5.194 1.00 0.00 H new ATOM 0 HA ILE A 664 -0.411 -10.432 -7.056 1.00 0.00 H new ATOM 0 HB ILE A 664 1.526 -8.563 -5.627 1.00 0.00 H new ATOM 0 HG12 ILE A 664 0.390 -8.182 -8.396 1.00 0.00 H new ATOM 0 HG13 ILE A 664 -0.532 -7.677 -6.994 1.00 0.00 H new ATOM 0 HG21 ILE A 664 2.980 -8.910 -7.586 1.00 0.00 H new ATOM 0 HG22 ILE A 664 2.692 -10.429 -6.703 1.00 0.00 H new ATOM 0 HG23 ILE A 664 1.827 -10.107 -8.225 1.00 0.00 H new ATOM 0 HD11 ILE A 664 0.762 -5.813 -7.910 1.00 0.00 H new ATOM 0 HD12 ILE A 664 1.332 -6.224 -6.275 1.00 0.00 H new ATOM 0 HD13 ILE A 664 2.268 -6.738 -7.699 1.00 0.00 H new ATOM 445 N GLY A 665 0.928 -10.918 -4.077 1.00 0.00 N ATOM 446 CA GLY A 665 1.553 -11.924 -3.237 1.00 0.00 C ATOM 447 C GLY A 665 0.807 -13.243 -3.261 1.00 0.00 C ATOM 448 O GLY A 665 1.404 -14.298 -3.483 1.00 0.00 O ATOM 0 H GLY A 665 0.692 -10.048 -3.600 1.00 0.00 H new ATOM 0 HA2 GLY A 665 2.579 -12.084 -3.569 1.00 0.00 H new ATOM 0 HA3 GLY A 665 1.603 -11.557 -2.212 1.00 0.00 H new ATOM 452 N LEU A 666 -0.500 -13.187 -3.030 1.00 0.00 N ATOM 453 CA LEU A 666 -1.328 -14.388 -3.025 1.00 0.00 C ATOM 454 C LEU A 666 -1.374 -15.024 -4.410 1.00 0.00 C ATOM 455 O LEU A 666 -1.404 -16.248 -4.542 1.00 0.00 O ATOM 456 CB LEU A 666 -2.746 -14.051 -2.559 1.00 0.00 C ATOM 457 CG LEU A 666 -2.853 -13.260 -1.254 1.00 0.00 C ATOM 458 CD1 LEU A 666 -4.289 -13.248 -0.754 1.00 0.00 C ATOM 459 CD2 LEU A 666 -1.924 -13.843 -0.199 1.00 0.00 C ATOM 0 H LEU A 666 -1.009 -12.323 -2.844 1.00 0.00 H new ATOM 0 HA LEU A 666 -0.884 -15.103 -2.332 1.00 0.00 H new ATOM 0 HB2 LEU A 666 -3.240 -13.483 -3.347 1.00 0.00 H new ATOM 0 HB3 LEU A 666 -3.300 -14.983 -2.442 1.00 0.00 H new ATOM 0 HG LEU A 666 -2.549 -12.232 -1.449 1.00 0.00 H new ATOM 0 HD11 LEU A 666 -4.346 -12.681 0.175 1.00 0.00 H new ATOM 0 HD12 LEU A 666 -4.931 -12.784 -1.503 1.00 0.00 H new ATOM 0 HD13 LEU A 666 -4.621 -14.271 -0.576 1.00 0.00 H new ATOM 0 HD21 LEU A 666 -2.013 -13.268 0.722 1.00 0.00 H new ATOM 0 HD22 LEU A 666 -2.197 -14.881 -0.007 1.00 0.00 H new ATOM 0 HD23 LEU A 666 -0.895 -13.799 -0.556 1.00 0.00 H new ATOM 932 N VAL B 651 7.608 8.914 -0.445 1.00 0.00 N ATOM 933 CA VAL B 651 8.183 7.777 -1.154 1.00 0.00 C ATOM 934 C VAL B 651 8.609 6.683 -0.182 1.00 0.00 C ATOM 935 O VAL B 651 8.378 5.499 -0.425 1.00 0.00 O ATOM 936 CB VAL B 651 9.399 8.200 -1.999 1.00 0.00 C ATOM 937 CG1 VAL B 651 10.012 6.994 -2.695 1.00 0.00 C ATOM 938 CG2 VAL B 651 9.000 9.264 -3.011 1.00 0.00 C ATOM 0 HA VAL B 651 7.408 7.390 -1.815 1.00 0.00 H new ATOM 0 HB VAL B 651 10.150 8.626 -1.334 1.00 0.00 H new ATOM 0 HG11 VAL B 651 10.870 7.313 -3.287 1.00 0.00 H new ATOM 0 HG12 VAL B 651 10.336 6.269 -1.948 1.00 0.00 H new ATOM 0 HG13 VAL B 651 9.270 6.535 -3.349 1.00 0.00 H new ATOM 0 HG21 VAL B 651 9.871 9.551 -3.600 1.00 0.00 H new ATOM 0 HG22 VAL B 651 8.230 8.866 -3.673 1.00 0.00 H new ATOM 0 HG23 VAL B 651 8.612 10.137 -2.487 1.00 0.00 H new ATOM 948 N GLY B 652 9.234 7.087 0.920 1.00 0.00 N ATOM 949 CA GLY B 652 9.682 6.128 1.912 1.00 0.00 C ATOM 950 C GLY B 652 8.537 5.345 2.522 1.00 0.00 C ATOM 951 O GLY B 652 8.640 4.135 2.723 1.00 0.00 O ATOM 0 H GLY B 652 9.438 8.061 1.143 1.00 0.00 H new ATOM 0 HA2 GLY B 652 10.386 5.436 1.451 1.00 0.00 H new ATOM 0 HA3 GLY B 652 10.221 6.652 2.702 1.00 0.00 H new ATOM 955 N ALA B 653 7.441 6.036 2.818 1.00 0.00 N ATOM 956 CA ALA B 653 6.271 5.397 3.407 1.00 0.00 C ATOM 957 C ALA B 653 5.554 4.517 2.389 1.00 0.00 C ATOM 958 O ALA B 653 5.189 3.379 2.685 1.00 0.00 O ATOM 959 CB ALA B 653 5.320 6.447 3.962 1.00 0.00 C ATOM 0 H ALA B 653 7.339 7.038 2.659 1.00 0.00 H new ATOM 0 HA ALA B 653 6.609 4.760 4.224 1.00 0.00 H new ATOM 0 HB1 ALA B 653 4.451 5.956 4.399 1.00 0.00 H new ATOM 0 HB2 ALA B 653 5.830 7.031 4.728 1.00 0.00 H new ATOM 0 HB3 ALA B 653 4.997 7.107 3.157 1.00 0.00 H new ATOM 965 N LEU B 654 5.354 5.051 1.189 1.00 0.00 N ATOM 966 CA LEU B 654 4.680 4.314 0.126 1.00 0.00 C ATOM 967 C LEU B 654 5.388 2.993 -0.154 1.00 0.00 C ATOM 968 O LEU B 654 4.754 1.940 -0.231 1.00 0.00 O ATOM 969 CB LEU B 654 4.624 5.157 -1.150 1.00 0.00 C ATOM 970 CG LEU B 654 3.691 6.367 -1.114 1.00 0.00 C ATOM 971 CD1 LEU B 654 4.129 7.408 -2.133 1.00 0.00 C ATOM 972 CD2 LEU B 654 2.253 5.940 -1.369 1.00 0.00 C ATOM 0 H LEU B 654 5.649 5.992 0.928 1.00 0.00 H new ATOM 0 HA LEU B 654 3.664 4.097 0.456 1.00 0.00 H new ATOM 0 HB2 LEU B 654 5.632 5.507 -1.375 1.00 0.00 H new ATOM 0 HB3 LEU B 654 4.319 4.512 -1.974 1.00 0.00 H new ATOM 0 HG LEU B 654 3.745 6.814 -0.121 1.00 0.00 H new ATOM 0 HD11 LEU B 654 3.453 8.263 -2.094 1.00 0.00 H new ATOM 0 HD12 LEU B 654 5.143 7.736 -1.905 1.00 0.00 H new ATOM 0 HD13 LEU B 654 4.105 6.972 -3.132 1.00 0.00 H new ATOM 0 HD21 LEU B 654 1.603 6.815 -1.340 1.00 0.00 H new ATOM 0 HD22 LEU B 654 2.182 5.468 -2.349 1.00 0.00 H new ATOM 0 HD23 LEU B 654 1.942 5.231 -0.601 1.00 0.00 H new ATOM 984 N LEU B 655 6.707 3.054 -0.303 1.00 0.00 N ATOM 985 CA LEU B 655 7.503 1.862 -0.572 1.00 0.00 C ATOM 986 C LEU B 655 7.416 0.875 0.588 1.00 0.00 C ATOM 987 O LEU B 655 7.184 -0.317 0.387 1.00 0.00 O ATOM 988 CB LEU B 655 8.962 2.245 -0.823 1.00 0.00 C ATOM 989 CG LEU B 655 9.251 2.962 -2.142 1.00 0.00 C ATOM 990 CD1 LEU B 655 10.728 3.311 -2.248 1.00 0.00 C ATOM 991 CD2 LEU B 655 8.819 2.103 -3.322 1.00 0.00 C ATOM 0 H LEU B 655 7.248 3.917 -0.242 1.00 0.00 H new ATOM 0 HA LEU B 655 7.102 1.381 -1.464 1.00 0.00 H new ATOM 0 HB2 LEU B 655 9.295 2.884 -0.005 1.00 0.00 H new ATOM 0 HB3 LEU B 655 9.566 1.339 -0.786 1.00 0.00 H new ATOM 0 HG LEU B 655 8.677 3.888 -2.163 1.00 0.00 H new ATOM 0 HD11 LEU B 655 10.915 3.821 -3.193 1.00 0.00 H new ATOM 0 HD12 LEU B 655 11.008 3.965 -1.422 1.00 0.00 H new ATOM 0 HD13 LEU B 655 11.322 2.398 -2.205 1.00 0.00 H new ATOM 0 HD21 LEU B 655 9.032 2.629 -4.252 1.00 0.00 H new ATOM 0 HD22 LEU B 655 9.365 1.160 -3.305 1.00 0.00 H new ATOM 0 HD23 LEU B 655 7.749 1.904 -3.255 1.00 0.00 H new ATOM 1003 N LEU B 656 7.602 1.381 1.802 1.00 0.00 N ATOM 1004 CA LEU B 656 7.542 0.545 2.996 1.00 0.00 C ATOM 1005 C LEU B 656 6.172 -0.112 3.133 1.00 0.00 C ATOM 1006 O LEU B 656 6.068 -1.285 3.494 1.00 0.00 O ATOM 1007 CB LEU B 656 7.847 1.379 4.242 1.00 0.00 C ATOM 1008 CG LEU B 656 9.320 1.712 4.483 1.00 0.00 C ATOM 1009 CD1 LEU B 656 9.457 2.783 5.554 1.00 0.00 C ATOM 1010 CD2 LEU B 656 10.093 0.461 4.875 1.00 0.00 C ATOM 0 H LEU B 656 7.796 2.365 1.986 1.00 0.00 H new ATOM 0 HA LEU B 656 8.292 -0.240 2.898 1.00 0.00 H new ATOM 0 HB2 LEU B 656 7.290 2.314 4.174 1.00 0.00 H new ATOM 0 HB3 LEU B 656 7.469 0.845 5.114 1.00 0.00 H new ATOM 0 HG LEU B 656 9.741 2.099 3.555 1.00 0.00 H new ATOM 0 HD11 LEU B 656 10.512 3.007 5.712 1.00 0.00 H new ATOM 0 HD12 LEU B 656 8.938 3.687 5.233 1.00 0.00 H new ATOM 0 HD13 LEU B 656 9.019 2.424 6.485 1.00 0.00 H new ATOM 0 HD21 LEU B 656 11.139 0.717 5.042 1.00 0.00 H new ATOM 0 HD22 LEU B 656 9.671 0.044 5.789 1.00 0.00 H new ATOM 0 HD23 LEU B 656 10.024 -0.275 4.074 1.00 0.00 H new ATOM 1022 N LEU B 657 5.124 0.650 2.841 1.00 0.00 N ATOM 1023 CA LEU B 657 3.760 0.142 2.929 1.00 0.00 C ATOM 1024 C LEU B 657 3.578 -1.086 2.042 1.00 0.00 C ATOM 1025 O LEU B 657 3.104 -2.128 2.496 1.00 0.00 O ATOM 1026 CB LEU B 657 2.762 1.229 2.524 1.00 0.00 C ATOM 1027 CG LEU B 657 2.428 2.265 3.597 1.00 0.00 C ATOM 1028 CD1 LEU B 657 1.515 3.342 3.033 1.00 0.00 C ATOM 1029 CD2 LEU B 657 1.785 1.596 4.803 1.00 0.00 C ATOM 0 H LEU B 657 5.193 1.622 2.541 1.00 0.00 H new ATOM 0 HA LEU B 657 3.573 -0.148 3.963 1.00 0.00 H new ATOM 0 HB2 LEU B 657 3.158 1.752 1.653 1.00 0.00 H new ATOM 0 HB3 LEU B 657 1.836 0.746 2.212 1.00 0.00 H new ATOM 0 HG LEU B 657 3.356 2.737 3.920 1.00 0.00 H new ATOM 0 HD11 LEU B 657 1.288 4.071 3.811 1.00 0.00 H new ATOM 0 HD12 LEU B 657 2.012 3.842 2.202 1.00 0.00 H new ATOM 0 HD13 LEU B 657 0.589 2.887 2.681 1.00 0.00 H new ATOM 0 HD21 LEU B 657 1.554 2.349 5.557 1.00 0.00 H new ATOM 0 HD22 LEU B 657 0.866 1.097 4.495 1.00 0.00 H new ATOM 0 HD23 LEU B 657 2.474 0.862 5.222 1.00 0.00 H new ATOM 1041 N LEU B 658 3.961 -0.957 0.776 1.00 0.00 N ATOM 1042 CA LEU B 658 3.843 -2.057 -0.174 1.00 0.00 C ATOM 1043 C LEU B 658 4.585 -3.292 0.327 1.00 0.00 C ATOM 1044 O LEU B 658 4.073 -4.410 0.253 1.00 0.00 O ATOM 1045 CB LEU B 658 4.390 -1.638 -1.540 1.00 0.00 C ATOM 1046 CG LEU B 658 3.447 -0.814 -2.417 1.00 0.00 C ATOM 1047 CD1 LEU B 658 4.226 -0.089 -3.503 1.00 0.00 C ATOM 1048 CD2 LEU B 658 2.376 -1.704 -3.031 1.00 0.00 C ATOM 0 H LEU B 658 4.356 -0.102 0.384 1.00 0.00 H new ATOM 0 HA LEU B 658 2.787 -2.307 -0.273 1.00 0.00 H new ATOM 0 HB2 LEU B 658 5.303 -1.063 -1.383 1.00 0.00 H new ATOM 0 HB3 LEU B 658 4.670 -2.537 -2.088 1.00 0.00 H new ATOM 0 HG LEU B 658 2.957 -0.069 -1.790 1.00 0.00 H new ATOM 0 HD11 LEU B 658 3.539 0.492 -4.117 1.00 0.00 H new ATOM 0 HD12 LEU B 658 4.955 0.578 -3.044 1.00 0.00 H new ATOM 0 HD13 LEU B 658 4.743 -0.817 -4.127 1.00 0.00 H new ATOM 0 HD21 LEU B 658 1.714 -1.101 -3.652 1.00 0.00 H new ATOM 0 HD22 LEU B 658 2.848 -2.472 -3.644 1.00 0.00 H new ATOM 0 HD23 LEU B 658 1.798 -2.178 -2.238 1.00 0.00 H new ATOM 1060 N VAL B 659 5.793 -3.083 0.839 1.00 0.00 N ATOM 1061 CA VAL B 659 6.605 -4.178 1.355 1.00 0.00 C ATOM 1062 C VAL B 659 5.948 -4.823 2.571 1.00 0.00 C ATOM 1063 O VAL B 659 6.024 -6.037 2.760 1.00 0.00 O ATOM 1064 CB VAL B 659 8.016 -3.697 1.743 1.00 0.00 C ATOM 1065 CG1 VAL B 659 8.851 -4.856 2.266 1.00 0.00 C ATOM 1066 CG2 VAL B 659 8.697 -3.033 0.556 1.00 0.00 C ATOM 0 H VAL B 659 6.231 -2.165 0.908 1.00 0.00 H new ATOM 0 HA VAL B 659 6.688 -4.915 0.556 1.00 0.00 H new ATOM 0 HB VAL B 659 7.923 -2.959 2.540 1.00 0.00 H new ATOM 0 HG11 VAL B 659 9.844 -4.497 2.535 1.00 0.00 H new ATOM 0 HG12 VAL B 659 8.369 -5.284 3.145 1.00 0.00 H new ATOM 0 HG13 VAL B 659 8.938 -5.619 1.493 1.00 0.00 H new ATOM 0 HG21 VAL B 659 9.693 -2.699 0.848 1.00 0.00 H new ATOM 0 HG22 VAL B 659 8.779 -3.748 -0.263 1.00 0.00 H new ATOM 0 HG23 VAL B 659 8.108 -2.176 0.231 1.00 0.00 H new ATOM 1076 N VAL B 660 5.302 -4.002 3.393 1.00 0.00 N ATOM 1077 CA VAL B 660 4.630 -4.492 4.590 1.00 0.00 C ATOM 1078 C VAL B 660 3.486 -5.434 4.231 1.00 0.00 C ATOM 1079 O VAL B 660 3.326 -6.492 4.839 1.00 0.00 O ATOM 1080 CB VAL B 660 4.078 -3.331 5.439 1.00 0.00 C ATOM 1081 CG1 VAL B 660 3.215 -3.862 6.573 1.00 0.00 C ATOM 1082 CG2 VAL B 660 5.216 -2.477 5.978 1.00 0.00 C ATOM 0 H VAL B 660 5.230 -2.994 3.252 1.00 0.00 H new ATOM 0 HA VAL B 660 5.375 -5.035 5.172 1.00 0.00 H new ATOM 0 HB VAL B 660 3.454 -2.704 4.803 1.00 0.00 H new ATOM 0 HG11 VAL B 660 2.834 -3.028 7.162 1.00 0.00 H new ATOM 0 HG12 VAL B 660 2.379 -4.427 6.160 1.00 0.00 H new ATOM 0 HG13 VAL B 660 3.813 -4.513 7.211 1.00 0.00 H new ATOM 0 HG21 VAL B 660 4.808 -1.662 6.575 1.00 0.00 H new ATOM 0 HG22 VAL B 660 5.869 -3.090 6.599 1.00 0.00 H new ATOM 0 HG23 VAL B 660 5.788 -2.066 5.146 1.00 0.00 H new ATOM 1092 N ALA B 661 2.692 -5.041 3.240 1.00 0.00 N ATOM 1093 CA ALA B 661 1.564 -5.851 2.799 1.00 0.00 C ATOM 1094 C ALA B 661 2.034 -7.198 2.257 1.00 0.00 C ATOM 1095 O ALA B 661 1.483 -8.244 2.604 1.00 0.00 O ATOM 1096 CB ALA B 661 0.761 -5.107 1.742 1.00 0.00 C ATOM 0 H ALA B 661 2.810 -4.167 2.728 1.00 0.00 H new ATOM 0 HA ALA B 661 0.924 -6.038 3.661 1.00 0.00 H new ATOM 0 HB1 ALA B 661 -0.079 -5.724 1.422 1.00 0.00 H new ATOM 0 HB2 ALA B 661 0.386 -4.173 2.160 1.00 0.00 H new ATOM 0 HB3 ALA B 661 1.400 -4.890 0.886 1.00 0.00 H new ATOM 1102 N LEU B 662 3.053 -7.165 1.406 1.00 0.00 N ATOM 1103 CA LEU B 662 3.596 -8.383 0.816 1.00 0.00 C ATOM 1104 C LEU B 662 4.140 -9.315 1.894 1.00 0.00 C ATOM 1105 O LEU B 662 3.825 -10.504 1.918 1.00 0.00 O ATOM 1106 CB LEU B 662 4.703 -8.040 -0.183 1.00 0.00 C ATOM 1107 CG LEU B 662 4.241 -7.595 -1.570 1.00 0.00 C ATOM 1108 CD1 LEU B 662 5.378 -6.920 -2.321 1.00 0.00 C ATOM 1109 CD2 LEU B 662 3.708 -8.781 -2.361 1.00 0.00 C ATOM 0 H LEU B 662 3.520 -6.308 1.109 1.00 0.00 H new ATOM 0 HA LEU B 662 2.788 -8.895 0.293 1.00 0.00 H new ATOM 0 HB2 LEU B 662 5.318 -7.248 0.245 1.00 0.00 H new ATOM 0 HB3 LEU B 662 5.344 -8.914 -0.299 1.00 0.00 H new ATOM 0 HG LEU B 662 3.434 -6.873 -1.448 1.00 0.00 H new ATOM 0 HD11 LEU B 662 5.030 -6.610 -3.306 1.00 0.00 H new ATOM 0 HD12 LEU B 662 5.714 -6.046 -1.763 1.00 0.00 H new ATOM 0 HD13 LEU B 662 6.206 -7.620 -2.432 1.00 0.00 H new ATOM 0 HD21 LEU B 662 3.384 -8.445 -3.346 1.00 0.00 H new ATOM 0 HD22 LEU B 662 4.495 -9.527 -2.473 1.00 0.00 H new ATOM 0 HD23 LEU B 662 2.863 -9.221 -1.831 1.00 0.00 H new