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 -163:sc= -0.189 (180deg=-0.819) USER MOD ----------------------------------------------------------------- ATOM 213 N MET A 650 -4.421 10.891 -1.888 1.00 0.00 N ATOM 214 CA MET A 650 -3.353 10.185 -1.189 1.00 0.00 C ATOM 215 C MET A 650 -3.887 8.928 -0.509 1.00 0.00 C ATOM 216 O MET A 650 -3.311 7.848 -0.639 1.00 0.00 O ATOM 217 CB MET A 650 -2.700 11.102 -0.153 1.00 0.00 C ATOM 218 CG MET A 650 -1.989 12.299 -0.763 1.00 0.00 C ATOM 219 SD MET A 650 -0.713 11.821 -1.944 1.00 0.00 S ATOM 220 CE MET A 650 0.186 10.597 -0.995 1.00 0.00 C ATOM 0 HA MET A 650 -2.605 9.889 -1.924 1.00 0.00 H new ATOM 0 HB2 MET A 650 -3.464 11.457 0.539 1.00 0.00 H new ATOM 0 HB3 MET A 650 -1.984 10.524 0.432 1.00 0.00 H new ATOM 0 HG2 MET A 650 -2.720 12.936 -1.262 1.00 0.00 H new ATOM 0 HG3 MET A 650 -1.539 12.893 0.032 1.00 0.00 H new ATOM 0 HE1 MET A 650 1.162 10.428 -1.451 1.00 0.00 H new ATOM 0 HE2 MET A 650 0.319 10.954 0.026 1.00 0.00 H new ATOM 0 HE3 MET A 650 -0.375 9.663 -0.982 1.00 0.00 H new ATOM 230 N VAL A 651 -4.990 9.077 0.217 1.00 0.00 N ATOM 231 CA VAL A 651 -5.602 7.953 0.917 1.00 0.00 C ATOM 232 C VAL A 651 -5.999 6.849 -0.057 1.00 0.00 C ATOM 233 O VAL A 651 -5.724 5.673 0.176 1.00 0.00 O ATOM 234 CB VAL A 651 -6.846 8.396 1.710 1.00 0.00 C ATOM 235 CG1 VAL A 651 -7.420 7.228 2.498 1.00 0.00 C ATOM 236 CG2 VAL A 651 -6.504 9.556 2.632 1.00 0.00 C ATOM 0 H VAL A 651 -5.478 9.965 0.336 1.00 0.00 H new ATOM 0 HA VAL A 651 -4.856 7.568 1.612 1.00 0.00 H new ATOM 0 HB VAL A 651 -7.605 8.735 1.004 1.00 0.00 H new ATOM 0 HG11 VAL A 651 -8.298 7.559 3.052 1.00 0.00 H new ATOM 0 HG12 VAL A 651 -7.704 6.430 1.811 1.00 0.00 H new ATOM 0 HG13 VAL A 651 -6.670 6.856 3.196 1.00 0.00 H new ATOM 0 HG21 VAL A 651 -7.394 9.856 3.185 1.00 0.00 H new ATOM 0 HG22 VAL A 651 -5.729 9.247 3.333 1.00 0.00 H new ATOM 0 HG23 VAL A 651 -6.144 10.397 2.040 1.00 0.00 H new ATOM 246 N GLY A 652 -6.648 7.238 -1.151 1.00 0.00 N ATOM 247 CA GLY A 652 -7.073 6.269 -2.144 1.00 0.00 C ATOM 248 C GLY A 652 -5.909 5.505 -2.744 1.00 0.00 C ATOM 249 O GLY A 652 -6.000 4.299 -2.968 1.00 0.00 O ATOM 0 H GLY A 652 -6.887 8.206 -1.367 1.00 0.00 H new ATOM 0 HA2 GLY A 652 -7.768 5.565 -1.686 1.00 0.00 H new ATOM 0 HA3 GLY A 652 -7.615 6.782 -2.938 1.00 0.00 H new ATOM 253 N ALA A 653 -4.812 6.209 -3.005 1.00 0.00 N ATOM 254 CA ALA A 653 -3.626 5.589 -3.581 1.00 0.00 C ATOM 255 C ALA A 653 -2.915 4.708 -2.559 1.00 0.00 C ATOM 256 O ALA A 653 -2.510 3.586 -2.867 1.00 0.00 O ATOM 257 CB ALA A 653 -2.678 6.655 -4.111 1.00 0.00 C ATOM 0 H ALA A 653 -4.721 7.209 -2.826 1.00 0.00 H new ATOM 0 HA ALA A 653 -3.944 4.956 -4.409 1.00 0.00 H new ATOM 0 HB1 ALA A 653 -1.796 6.178 -4.538 1.00 0.00 H new ATOM 0 HB2 ALA A 653 -3.182 7.241 -4.880 1.00 0.00 H new ATOM 0 HB3 ALA A 653 -2.376 7.311 -3.295 1.00 0.00 H new ATOM 263 N LEU A 654 -2.767 5.222 -1.344 1.00 0.00 N ATOM 264 CA LEU A 654 -2.104 4.481 -0.276 1.00 0.00 C ATOM 265 C LEU A 654 -2.839 3.178 0.020 1.00 0.00 C ATOM 266 O LEU A 654 -2.225 2.114 0.113 1.00 0.00 O ATOM 267 CB LEU A 654 -2.026 5.335 0.991 1.00 0.00 C ATOM 268 CG LEU A 654 -1.066 6.524 0.941 1.00 0.00 C ATOM 269 CD1 LEU A 654 -1.481 7.588 1.945 1.00 0.00 C ATOM 270 CD2 LEU A 654 0.362 6.068 1.205 1.00 0.00 C ATOM 0 H LEU A 654 -3.097 6.148 -1.073 1.00 0.00 H new ATOM 0 HA LEU A 654 -1.094 4.240 -0.607 1.00 0.00 H new ATOM 0 HB2 LEU A 654 -3.025 5.709 1.215 1.00 0.00 H new ATOM 0 HB3 LEU A 654 -1.733 4.692 1.821 1.00 0.00 H new ATOM 0 HG LEU A 654 -1.109 6.959 -0.057 1.00 0.00 H new ATOM 0 HD11 LEU A 654 -0.786 8.426 1.895 1.00 0.00 H new ATOM 0 HD12 LEU A 654 -2.487 7.936 1.711 1.00 0.00 H new ATOM 0 HD13 LEU A 654 -1.468 7.165 2.950 1.00 0.00 H new ATOM 0 HD21 LEU A 654 1.032 6.927 1.166 1.00 0.00 H new ATOM 0 HD22 LEU A 654 0.420 5.607 2.191 1.00 0.00 H new ATOM 0 HD23 LEU A 654 0.658 5.342 0.448 1.00 0.00 H new ATOM 282 N LEU A 655 -4.156 3.267 0.165 1.00 0.00 N ATOM 283 CA LEU A 655 -4.976 2.094 0.448 1.00 0.00 C ATOM 284 C LEU A 655 -4.900 1.088 -0.695 1.00 0.00 C ATOM 285 O LEU A 655 -4.729 -0.111 -0.471 1.00 0.00 O ATOM 286 CB LEU A 655 -6.430 2.508 0.683 1.00 0.00 C ATOM 287 CG LEU A 655 -6.709 3.277 1.975 1.00 0.00 C ATOM 288 CD1 LEU A 655 -8.181 3.646 2.069 1.00 0.00 C ATOM 289 CD2 LEU A 655 -6.284 2.457 3.185 1.00 0.00 C ATOM 0 H LEU A 655 -4.679 4.139 0.091 1.00 0.00 H new ATOM 0 HA LEU A 655 -4.589 1.620 1.350 1.00 0.00 H new ATOM 0 HB2 LEU A 655 -6.752 3.122 -0.158 1.00 0.00 H new ATOM 0 HB3 LEU A 655 -7.048 1.610 0.678 1.00 0.00 H new ATOM 0 HG LEU A 655 -6.125 4.198 1.961 1.00 0.00 H new ATOM 0 HD11 LEU A 655 -8.361 4.193 2.995 1.00 0.00 H new ATOM 0 HD12 LEU A 655 -8.454 4.272 1.219 1.00 0.00 H new ATOM 0 HD13 LEU A 655 -8.785 2.739 2.060 1.00 0.00 H new ATOM 0 HD21 LEU A 655 -6.490 3.019 4.096 1.00 0.00 H new ATOM 0 HD22 LEU A 655 -6.841 1.520 3.203 1.00 0.00 H new ATOM 0 HD23 LEU A 655 -5.217 2.244 3.123 1.00 0.00 H new ATOM 301 N LEU A 656 -5.028 1.583 -1.921 1.00 0.00 N ATOM 302 CA LEU A 656 -4.971 0.728 -3.102 1.00 0.00 C ATOM 303 C LEU A 656 -3.600 0.074 -3.236 1.00 0.00 C ATOM 304 O LEU A 656 -3.490 -1.090 -3.623 1.00 0.00 O ATOM 305 CB LEU A 656 -5.287 1.539 -4.359 1.00 0.00 C ATOM 306 CG LEU A 656 -6.767 1.816 -4.626 1.00 0.00 C ATOM 307 CD1 LEU A 656 -6.933 2.706 -5.848 1.00 0.00 C ATOM 308 CD2 LEU A 656 -7.530 0.511 -4.806 1.00 0.00 C ATOM 0 H LEU A 656 -5.172 2.572 -2.124 1.00 0.00 H new ATOM 0 HA LEU A 656 -5.718 -0.058 -2.987 1.00 0.00 H new ATOM 0 HB2 LEU A 656 -4.766 2.494 -4.291 1.00 0.00 H new ATOM 0 HB3 LEU A 656 -4.876 1.012 -5.220 1.00 0.00 H new ATOM 0 HG LEU A 656 -7.180 2.339 -3.763 1.00 0.00 H new ATOM 0 HD11 LEU A 656 -7.993 2.892 -6.022 1.00 0.00 H new ATOM 0 HD12 LEU A 656 -6.421 3.654 -5.680 1.00 0.00 H new ATOM 0 HD13 LEU A 656 -6.504 2.211 -6.719 1.00 0.00 H new ATOM 0 HD21 LEU A 656 -8.581 0.727 -4.995 1.00 0.00 H new ATOM 0 HD22 LEU A 656 -7.115 -0.039 -5.650 1.00 0.00 H new ATOM 0 HD23 LEU A 656 -7.440 -0.091 -3.901 1.00 0.00 H new ATOM 320 N LEU A 657 -2.556 0.830 -2.911 1.00 0.00 N ATOM 321 CA LEU A 657 -1.190 0.323 -2.993 1.00 0.00 C ATOM 322 C LEU A 657 -1.012 -0.908 -2.110 1.00 0.00 C ATOM 323 O LEU A 657 -0.541 -1.950 -2.567 1.00 0.00 O ATOM 324 CB LEU A 657 -0.197 1.410 -2.578 1.00 0.00 C ATOM 325 CG LEU A 657 0.147 2.448 -3.647 1.00 0.00 C ATOM 326 CD1 LEU A 657 0.733 3.698 -3.009 1.00 0.00 C ATOM 327 CD2 LEU A 657 1.115 1.864 -4.666 1.00 0.00 C ATOM 0 H LEU A 657 -2.629 1.795 -2.589 1.00 0.00 H new ATOM 0 HA LEU A 657 -0.996 0.037 -4.027 1.00 0.00 H new ATOM 0 HB2 LEU A 657 -0.601 1.931 -1.710 1.00 0.00 H new ATOM 0 HB3 LEU A 657 0.727 0.927 -2.258 1.00 0.00 H new ATOM 0 HG LEU A 657 -0.771 2.725 -4.165 1.00 0.00 H new ATOM 0 HD11 LEU A 657 0.972 4.425 -3.785 1.00 0.00 H new ATOM 0 HD12 LEU A 657 0.007 4.129 -2.319 1.00 0.00 H new ATOM 0 HD13 LEU A 657 1.641 3.437 -2.465 1.00 0.00 H new ATOM 0 HD21 LEU A 657 1.349 2.617 -5.419 1.00 0.00 H new ATOM 0 HD22 LEU A 657 2.032 1.558 -4.163 1.00 0.00 H new ATOM 0 HD23 LEU A 657 0.659 0.999 -5.147 1.00 0.00 H new ATOM 339 N LEU A 658 -1.394 -0.782 -0.844 1.00 0.00 N ATOM 340 CA LEU A 658 -1.279 -1.885 0.103 1.00 0.00 C ATOM 341 C LEU A 658 -2.067 -3.100 -0.377 1.00 0.00 C ATOM 342 O LEU A 658 -1.601 -4.235 -0.276 1.00 0.00 O ATOM 343 CB LEU A 658 -1.778 -1.452 1.483 1.00 0.00 C ATOM 344 CG LEU A 658 -0.787 -0.660 2.337 1.00 0.00 C ATOM 345 CD1 LEU A 658 -1.517 0.106 3.429 1.00 0.00 C ATOM 346 CD2 LEU A 658 0.258 -1.587 2.940 1.00 0.00 C ATOM 0 H LEU A 658 -1.786 0.073 -0.450 1.00 0.00 H new ATOM 0 HA LEU A 658 -0.227 -2.162 0.174 1.00 0.00 H new ATOM 0 HB2 LEU A 658 -2.676 -0.848 1.350 1.00 0.00 H new ATOM 0 HB3 LEU A 658 -2.073 -2.343 2.037 1.00 0.00 H new ATOM 0 HG LEU A 658 -0.278 0.059 1.695 1.00 0.00 H new ATOM 0 HD11 LEU A 658 -0.796 0.664 4.027 1.00 0.00 H new ATOM 0 HD12 LEU A 658 -2.226 0.799 2.976 1.00 0.00 H new ATOM 0 HD13 LEU A 658 -2.053 -0.595 4.069 1.00 0.00 H new ATOM 0 HD21 LEU A 658 0.955 -1.006 3.544 1.00 0.00 H new ATOM 0 HD22 LEU A 658 -0.234 -2.331 3.567 1.00 0.00 H new ATOM 0 HD23 LEU A 658 0.803 -2.090 2.141 1.00 0.00 H new ATOM 358 N VAL A 659 -3.263 -2.853 -0.901 1.00 0.00 N ATOM 359 CA VAL A 659 -4.115 -3.926 -1.401 1.00 0.00 C ATOM 360 C VAL A 659 -3.472 -4.628 -2.592 1.00 0.00 C ATOM 361 O VAL A 659 -3.606 -5.840 -2.758 1.00 0.00 O ATOM 362 CB VAL A 659 -5.499 -3.395 -1.817 1.00 0.00 C ATOM 363 CG1 VAL A 659 -6.377 -4.531 -2.321 1.00 0.00 C ATOM 364 CG2 VAL A 659 -6.164 -2.672 -0.655 1.00 0.00 C ATOM 0 H VAL A 659 -3.664 -1.919 -0.990 1.00 0.00 H new ATOM 0 HA VAL A 659 -4.238 -4.639 -0.586 1.00 0.00 H new ATOM 0 HB VAL A 659 -5.366 -2.682 -2.630 1.00 0.00 H new ATOM 0 HG11 VAL A 659 -7.351 -4.137 -2.610 1.00 0.00 H new ATOM 0 HG12 VAL A 659 -5.905 -5.001 -3.184 1.00 0.00 H new ATOM 0 HG13 VAL A 659 -6.505 -5.270 -1.530 1.00 0.00 H new ATOM 0 HG21 VAL A 659 -7.141 -2.303 -0.967 1.00 0.00 H new ATOM 0 HG22 VAL A 659 -6.286 -3.361 0.180 1.00 0.00 H new ATOM 0 HG23 VAL A 659 -5.542 -1.833 -0.345 1.00 0.00 H new ATOM 374 N VAL A 660 -2.774 -3.858 -3.420 1.00 0.00 N ATOM 375 CA VAL A 660 -2.109 -4.405 -4.596 1.00 0.00 C ATOM 376 C VAL A 660 -0.983 -5.354 -4.199 1.00 0.00 C ATOM 377 O VAL A 660 -0.831 -6.429 -4.778 1.00 0.00 O ATOM 378 CB VAL A 660 -1.533 -3.289 -5.487 1.00 0.00 C ATOM 379 CG1 VAL A 660 -0.689 -3.879 -6.606 1.00 0.00 C ATOM 380 CG2 VAL A 660 -2.653 -2.427 -6.050 1.00 0.00 C ATOM 0 H VAL A 660 -2.654 -2.852 -3.298 1.00 0.00 H new ATOM 0 HA VAL A 660 -2.864 -4.955 -5.158 1.00 0.00 H new ATOM 0 HB VAL A 660 -0.889 -2.656 -4.876 1.00 0.00 H new ATOM 0 HG11 VAL A 660 -0.291 -3.075 -7.224 1.00 0.00 H new ATOM 0 HG12 VAL A 660 0.135 -4.449 -6.178 1.00 0.00 H new ATOM 0 HG13 VAL A 660 -1.306 -4.537 -7.219 1.00 0.00 H new ATOM 0 HG21 VAL A 660 -2.229 -1.643 -6.677 1.00 0.00 H new ATOM 0 HG22 VAL A 660 -3.324 -3.046 -6.646 1.00 0.00 H new ATOM 0 HG23 VAL A 660 -3.210 -1.974 -5.230 1.00 0.00 H new ATOM 390 N ALA A 661 -0.198 -4.949 -3.206 1.00 0.00 N ATOM 391 CA ALA A 661 0.913 -5.764 -2.729 1.00 0.00 C ATOM 392 C ALA A 661 0.416 -7.090 -2.162 1.00 0.00 C ATOM 393 O ALA A 661 0.975 -8.149 -2.451 1.00 0.00 O ATOM 394 CB ALA A 661 1.712 -5.005 -1.681 1.00 0.00 C ATOM 0 H ALA A 661 -0.311 -4.061 -2.716 1.00 0.00 H new ATOM 0 HA ALA A 661 1.563 -5.982 -3.577 1.00 0.00 H new ATOM 0 HB1 ALA A 661 2.538 -5.625 -1.334 1.00 0.00 H new ATOM 0 HB2 ALA A 661 2.106 -4.087 -2.118 1.00 0.00 H new ATOM 0 HB3 ALA A 661 1.065 -4.758 -0.839 1.00 0.00 H new ATOM 400 N LEU A 662 -0.635 -7.025 -1.353 1.00 0.00 N ATOM 401 CA LEU A 662 -1.207 -8.221 -0.743 1.00 0.00 C ATOM 402 C LEU A 662 -1.693 -9.196 -1.811 1.00 0.00 C ATOM 403 O LEU A 662 -1.364 -10.381 -1.779 1.00 0.00 O ATOM 404 CB LEU A 662 -2.364 -7.842 0.182 1.00 0.00 C ATOM 405 CG LEU A 662 -1.975 -7.341 1.573 1.00 0.00 C ATOM 406 CD1 LEU A 662 -3.176 -6.728 2.276 1.00 0.00 C ATOM 407 CD2 LEU A 662 -1.389 -8.473 2.404 1.00 0.00 C ATOM 0 H LEU A 662 -1.109 -6.157 -1.104 1.00 0.00 H new ATOM 0 HA LEU A 662 -0.428 -8.709 -0.158 1.00 0.00 H new ATOM 0 HB2 LEU A 662 -2.956 -7.069 -0.308 1.00 0.00 H new ATOM 0 HB3 LEU A 662 -3.010 -8.712 0.299 1.00 0.00 H new ATOM 0 HG LEU A 662 -1.214 -6.569 1.459 1.00 0.00 H new ATOM 0 HD11 LEU A 662 -2.879 -6.377 3.264 1.00 0.00 H new ATOM 0 HD12 LEU A 662 -3.551 -5.888 1.691 1.00 0.00 H new ATOM 0 HD13 LEU A 662 -3.960 -7.478 2.378 1.00 0.00 H new ATOM 0 HD21 LEU A 662 -1.118 -8.097 3.391 1.00 0.00 H new ATOM 0 HD22 LEU A 662 -2.128 -9.268 2.508 1.00 0.00 H new ATOM 0 HD23 LEU A 662 -0.501 -8.866 1.909 1.00 0.00 H new ATOM 419 N GLY A 663 -2.477 -8.688 -2.757 1.00 0.00 N ATOM 420 CA GLY A 663 -2.993 -9.528 -3.822 1.00 0.00 C ATOM 421 C GLY A 663 -1.893 -10.239 -4.585 1.00 0.00 C ATOM 422 O GLY A 663 -1.957 -11.451 -4.792 1.00 0.00 O ATOM 0 H GLY A 663 -2.764 -7.710 -2.805 1.00 0.00 H new ATOM 0 HA2 GLY A 663 -3.674 -10.267 -3.400 1.00 0.00 H new ATOM 0 HA3 GLY A 663 -3.574 -8.917 -4.513 1.00 0.00 H new ATOM 426 N ILE A 664 -0.884 -9.485 -5.005 1.00 0.00 N ATOM 427 CA ILE A 664 0.234 -10.050 -5.750 1.00 0.00 C ATOM 428 C ILE A 664 0.914 -11.163 -4.959 1.00 0.00 C ATOM 429 O ILE A 664 1.235 -12.219 -5.503 1.00 0.00 O ATOM 430 CB ILE A 664 1.278 -8.975 -6.102 1.00 0.00 C ATOM 431 CG1 ILE A 664 0.635 -7.862 -6.933 1.00 0.00 C ATOM 432 CG2 ILE A 664 2.446 -9.596 -6.853 1.00 0.00 C ATOM 433 CD1 ILE A 664 1.338 -6.529 -6.803 1.00 0.00 C ATOM 0 H ILE A 664 -0.817 -8.480 -4.842 1.00 0.00 H new ATOM 0 HA ILE A 664 -0.177 -10.460 -6.672 1.00 0.00 H new ATOM 0 HB ILE A 664 1.656 -8.540 -5.177 1.00 0.00 H new ATOM 0 HG12 ILE A 664 0.629 -8.160 -7.982 1.00 0.00 H new ATOM 0 HG13 ILE A 664 -0.405 -7.747 -6.628 1.00 0.00 H new ATOM 0 HG21 ILE A 664 3.175 -8.823 -7.095 1.00 0.00 H new ATOM 0 HG22 ILE A 664 2.916 -10.357 -6.230 1.00 0.00 H new ATOM 0 HG23 ILE A 664 2.084 -10.054 -7.774 1.00 0.00 H new ATOM 0 HD11 ILE A 664 0.829 -5.787 -7.419 1.00 0.00 H new ATOM 0 HD12 ILE A 664 1.321 -6.209 -5.761 1.00 0.00 H new ATOM 0 HD13 ILE A 664 2.371 -6.629 -7.136 1.00 0.00 H new ATOM 445 N GLY A 665 1.130 -10.919 -3.670 1.00 0.00 N ATOM 446 CA GLY A 665 1.770 -11.910 -2.825 1.00 0.00 C ATOM 447 C GLY A 665 1.028 -13.232 -2.819 1.00 0.00 C ATOM 448 O GLY A 665 1.620 -14.286 -3.058 1.00 0.00 O ATOM 0 H GLY A 665 0.873 -10.053 -3.196 1.00 0.00 H new ATOM 0 HA2 GLY A 665 2.791 -12.072 -3.169 1.00 0.00 H new ATOM 0 HA3 GLY A 665 1.834 -11.528 -1.806 1.00 0.00 H new ATOM 452 N LEU A 666 -0.270 -13.179 -2.544 1.00 0.00 N ATOM 453 CA LEU A 666 -1.094 -14.383 -2.506 1.00 0.00 C ATOM 454 C LEU A 666 -1.205 -15.010 -3.891 1.00 0.00 C ATOM 455 O LEU A 666 -1.273 -16.232 -4.027 1.00 0.00 O ATOM 456 CB LEU A 666 -2.488 -14.053 -1.970 1.00 0.00 C ATOM 457 CG LEU A 666 -2.535 -13.277 -0.653 1.00 0.00 C ATOM 458 CD1 LEU A 666 -3.962 -13.190 -0.135 1.00 0.00 C ATOM 459 CD2 LEU A 666 -1.629 -13.928 0.382 1.00 0.00 C ATOM 0 H LEU A 666 -0.775 -12.316 -2.344 1.00 0.00 H new ATOM 0 HA LEU A 666 -0.615 -15.101 -1.840 1.00 0.00 H new ATOM 0 HB2 LEU A 666 -3.019 -13.477 -2.727 1.00 0.00 H new ATOM 0 HB3 LEU A 666 -3.035 -14.987 -1.838 1.00 0.00 H new ATOM 0 HG LEU A 666 -2.175 -12.265 -0.837 1.00 0.00 H new ATOM 0 HD11 LEU A 666 -3.975 -12.634 0.803 1.00 0.00 H new ATOM 0 HD12 LEU A 666 -4.585 -12.679 -0.869 1.00 0.00 H new ATOM 0 HD13 LEU A 666 -4.350 -14.195 0.033 1.00 0.00 H new ATOM 0 HD21 LEU A 666 -1.675 -13.363 1.313 1.00 0.00 H new ATOM 0 HD22 LEU A 666 -1.959 -14.951 0.562 1.00 0.00 H new ATOM 0 HD23 LEU A 666 -0.603 -13.937 0.013 1.00 0.00 H new ATOM 932 N VAL B 651 7.833 8.961 -0.275 1.00 0.00 N ATOM 933 CA VAL B 651 8.412 7.835 -0.998 1.00 0.00 C ATOM 934 C VAL B 651 8.806 6.713 -0.045 1.00 0.00 C ATOM 935 O VAL B 651 8.499 5.545 -0.283 1.00 0.00 O ATOM 936 CB VAL B 651 9.650 8.265 -1.807 1.00 0.00 C ATOM 937 CG1 VAL B 651 10.189 7.098 -2.620 1.00 0.00 C ATOM 938 CG2 VAL B 651 9.313 9.443 -2.710 1.00 0.00 C ATOM 0 HA VAL B 651 7.646 7.472 -1.684 1.00 0.00 H new ATOM 0 HB VAL B 651 10.426 8.580 -1.110 1.00 0.00 H new ATOM 0 HG11 VAL B 651 11.063 7.421 -3.185 1.00 0.00 H new ATOM 0 HG12 VAL B 651 10.470 6.286 -1.949 1.00 0.00 H new ATOM 0 HG13 VAL B 651 9.420 6.749 -3.310 1.00 0.00 H new ATOM 0 HG21 VAL B 651 10.199 9.734 -3.274 1.00 0.00 H new ATOM 0 HG22 VAL B 651 8.520 9.157 -3.401 1.00 0.00 H new ATOM 0 HG23 VAL B 651 8.978 10.283 -2.102 1.00 0.00 H new ATOM 948 N GLY B 652 9.488 7.075 1.037 1.00 0.00 N ATOM 949 CA GLY B 652 9.914 6.087 2.012 1.00 0.00 C ATOM 950 C GLY B 652 8.747 5.339 2.625 1.00 0.00 C ATOM 951 O GLY B 652 8.821 4.129 2.839 1.00 0.00 O ATOM 0 H GLY B 652 9.753 8.035 1.256 1.00 0.00 H new ATOM 0 HA2 GLY B 652 10.587 5.375 1.534 1.00 0.00 H new ATOM 0 HA3 GLY B 652 10.481 6.581 2.802 1.00 0.00 H new ATOM 955 N ALA B 653 7.668 6.060 2.912 1.00 0.00 N ATOM 956 CA ALA B 653 6.481 5.457 3.504 1.00 0.00 C ATOM 957 C ALA B 653 5.739 4.594 2.490 1.00 0.00 C ATOM 958 O ALA B 653 5.326 3.475 2.795 1.00 0.00 O ATOM 959 CB ALA B 653 5.561 6.535 4.057 1.00 0.00 C ATOM 0 H ALA B 653 7.592 7.063 2.744 1.00 0.00 H new ATOM 0 HA ALA B 653 6.801 4.813 4.323 1.00 0.00 H new ATOM 0 HB1 ALA B 653 4.678 6.070 4.496 1.00 0.00 H new ATOM 0 HB2 ALA B 653 6.088 7.106 4.821 1.00 0.00 H new ATOM 0 HB3 ALA B 653 5.256 7.202 3.251 1.00 0.00 H new ATOM 965 N LEU B 654 5.572 5.121 1.282 1.00 0.00 N ATOM 966 CA LEU B 654 4.878 4.399 0.221 1.00 0.00 C ATOM 967 C LEU B 654 5.578 3.080 -0.088 1.00 0.00 C ATOM 968 O LEU B 654 4.938 2.031 -0.177 1.00 0.00 O ATOM 969 CB LEU B 654 4.803 5.258 -1.043 1.00 0.00 C ATOM 970 CG LEU B 654 3.867 6.466 -0.979 1.00 0.00 C ATOM 971 CD1 LEU B 654 4.296 7.526 -1.981 1.00 0.00 C ATOM 972 CD2 LEU B 654 2.429 6.040 -1.233 1.00 0.00 C ATOM 0 H LEU B 654 5.908 6.046 1.013 1.00 0.00 H new ATOM 0 HA LEU B 654 3.867 4.181 0.565 1.00 0.00 H new ATOM 0 HB2 LEU B 654 5.807 5.613 -1.277 1.00 0.00 H new ATOM 0 HB3 LEU B 654 4.488 4.623 -1.871 1.00 0.00 H new ATOM 0 HG LEU B 654 3.926 6.895 0.021 1.00 0.00 H new ATOM 0 HD11 LEU B 654 3.619 8.378 -1.922 1.00 0.00 H new ATOM 0 HD12 LEU B 654 5.311 7.852 -1.753 1.00 0.00 H new ATOM 0 HD13 LEU B 654 4.266 7.109 -2.987 1.00 0.00 H new ATOM 0 HD21 LEU B 654 1.777 6.912 -1.184 1.00 0.00 H new ATOM 0 HD22 LEU B 654 2.353 5.586 -2.221 1.00 0.00 H new ATOM 0 HD23 LEU B 654 2.125 5.316 -0.477 1.00 0.00 H new ATOM 984 N LEU B 655 6.895 3.139 -0.248 1.00 0.00 N ATOM 985 CA LEU B 655 7.684 1.948 -0.545 1.00 0.00 C ATOM 986 C LEU B 655 7.584 0.932 0.589 1.00 0.00 C ATOM 987 O LEU B 655 7.371 -0.258 0.353 1.00 0.00 O ATOM 988 CB LEU B 655 9.148 2.326 -0.778 1.00 0.00 C ATOM 989 CG LEU B 655 9.447 3.085 -2.071 1.00 0.00 C ATOM 990 CD1 LEU B 655 10.928 3.419 -2.164 1.00 0.00 C ATOM 991 CD2 LEU B 655 9.004 2.274 -3.280 1.00 0.00 C ATOM 0 H LEU B 655 7.440 3.999 -0.177 1.00 0.00 H new ATOM 0 HA LEU B 655 7.284 1.494 -1.452 1.00 0.00 H new ATOM 0 HB2 LEU B 655 9.484 2.934 0.062 1.00 0.00 H new ATOM 0 HB3 LEU B 655 9.744 1.413 -0.770 1.00 0.00 H new ATOM 0 HG LEU B 655 8.885 4.019 -2.060 1.00 0.00 H new ATOM 0 HD11 LEU B 655 11.122 3.959 -3.091 1.00 0.00 H new ATOM 0 HD12 LEU B 655 11.215 4.040 -1.315 1.00 0.00 H new ATOM 0 HD13 LEU B 655 11.510 2.498 -2.153 1.00 0.00 H new ATOM 0 HD21 LEU B 655 9.225 2.830 -4.191 1.00 0.00 H new ATOM 0 HD22 LEU B 655 9.538 1.324 -3.296 1.00 0.00 H new ATOM 0 HD23 LEU B 655 7.932 2.087 -3.220 1.00 0.00 H new ATOM 1003 N LEU B 656 7.737 1.410 1.819 1.00 0.00 N ATOM 1004 CA LEU B 656 7.661 0.544 2.990 1.00 0.00 C ATOM 1005 C LEU B 656 6.273 -0.076 3.121 1.00 0.00 C ATOM 1006 O LEU B 656 6.135 -1.242 3.493 1.00 0.00 O ATOM 1007 CB LEU B 656 8.001 1.334 4.256 1.00 0.00 C ATOM 1008 CG LEU B 656 9.487 1.593 4.507 1.00 0.00 C ATOM 1009 CD1 LEU B 656 9.672 2.552 5.672 1.00 0.00 C ATOM 1010 CD2 LEU B 656 10.219 0.285 4.768 1.00 0.00 C ATOM 0 H LEU B 656 7.914 2.392 2.031 1.00 0.00 H new ATOM 0 HA LEU B 656 8.387 -0.260 2.864 1.00 0.00 H new ATOM 0 HB2 LEU B 656 7.488 2.295 4.209 1.00 0.00 H new ATOM 0 HB3 LEU B 656 7.596 0.798 5.114 1.00 0.00 H new ATOM 0 HG LEU B 656 9.912 2.052 3.615 1.00 0.00 H new ATOM 0 HD11 LEU B 656 10.736 2.724 5.836 1.00 0.00 H new ATOM 0 HD12 LEU B 656 9.182 3.499 5.445 1.00 0.00 H new ATOM 0 HD13 LEU B 656 9.232 2.121 6.571 1.00 0.00 H new ATOM 0 HD21 LEU B 656 11.275 0.488 4.945 1.00 0.00 H new ATOM 0 HD22 LEU B 656 9.792 -0.202 5.644 1.00 0.00 H new ATOM 0 HD23 LEU B 656 10.115 -0.369 3.902 1.00 0.00 H new ATOM 1022 N LEU B 657 5.249 0.711 2.812 1.00 0.00 N ATOM 1023 CA LEU B 657 3.870 0.239 2.892 1.00 0.00 C ATOM 1024 C LEU B 657 3.659 -0.981 2.001 1.00 0.00 C ATOM 1025 O LEU B 657 3.162 -2.013 2.452 1.00 0.00 O ATOM 1026 CB LEU B 657 2.905 1.354 2.487 1.00 0.00 C ATOM 1027 CG LEU B 657 2.589 2.393 3.563 1.00 0.00 C ATOM 1028 CD1 LEU B 657 2.003 3.650 2.937 1.00 0.00 C ATOM 1029 CD2 LEU B 657 1.634 1.816 4.598 1.00 0.00 C ATOM 0 H LEU B 657 5.346 1.678 2.504 1.00 0.00 H new ATOM 0 HA LEU B 657 3.670 -0.050 3.924 1.00 0.00 H new ATOM 0 HB2 LEU B 657 3.321 1.871 1.622 1.00 0.00 H new ATOM 0 HB3 LEU B 657 1.969 0.898 2.165 1.00 0.00 H new ATOM 0 HG LEU B 657 3.519 2.661 4.065 1.00 0.00 H new ATOM 0 HD11 LEU B 657 1.785 4.378 3.718 1.00 0.00 H new ATOM 0 HD12 LEU B 657 2.720 4.075 2.235 1.00 0.00 H new ATOM 0 HD13 LEU B 657 1.084 3.398 2.408 1.00 0.00 H new ATOM 0 HD21 LEU B 657 1.420 2.570 5.356 1.00 0.00 H new ATOM 0 HD22 LEU B 657 0.706 1.518 4.110 1.00 0.00 H new ATOM 0 HD23 LEU B 657 2.091 0.946 5.070 1.00 0.00 H new ATOM 1041 N LEU B 658 4.043 -0.856 0.736 1.00 0.00 N ATOM 1042 CA LEU B 658 3.898 -1.949 -0.219 1.00 0.00 C ATOM 1043 C LEU B 658 4.653 -3.188 0.253 1.00 0.00 C ATOM 1044 O LEU B 658 4.155 -4.309 0.150 1.00 0.00 O ATOM 1045 CB LEU B 658 4.408 -1.521 -1.596 1.00 0.00 C ATOM 1046 CG LEU B 658 3.438 -0.696 -2.444 1.00 0.00 C ATOM 1047 CD1 LEU B 658 4.190 0.065 -3.525 1.00 0.00 C ATOM 1048 CD2 LEU B 658 2.375 -1.592 -3.061 1.00 0.00 C ATOM 0 H LEU B 658 4.457 -0.009 0.347 1.00 0.00 H new ATOM 0 HA LEU B 658 2.839 -2.197 -0.292 1.00 0.00 H new ATOM 0 HB2 LEU B 658 5.322 -0.943 -1.459 1.00 0.00 H new ATOM 0 HB3 LEU B 658 4.678 -2.416 -2.156 1.00 0.00 H new ATOM 0 HG LEU B 658 2.943 0.028 -1.796 1.00 0.00 H new ATOM 0 HD11 LEU B 658 3.484 0.646 -4.119 1.00 0.00 H new ATOM 0 HD12 LEU B 658 4.913 0.736 -3.061 1.00 0.00 H new ATOM 0 HD13 LEU B 658 4.712 -0.641 -4.171 1.00 0.00 H new ATOM 0 HD21 LEU B 658 1.694 -0.988 -3.661 1.00 0.00 H new ATOM 0 HD22 LEU B 658 2.852 -2.339 -3.695 1.00 0.00 H new ATOM 0 HD23 LEU B 658 1.816 -2.092 -2.270 1.00 0.00 H new ATOM 1060 N VAL B 659 5.859 -2.977 0.773 1.00 0.00 N ATOM 1061 CA VAL B 659 6.682 -4.076 1.264 1.00 0.00 C ATOM 1062 C VAL B 659 6.023 -4.768 2.452 1.00 0.00 C ATOM 1063 O VAL B 659 6.124 -5.984 2.610 1.00 0.00 O ATOM 1064 CB VAL B 659 8.081 -3.586 1.681 1.00 0.00 C ATOM 1065 CG1 VAL B 659 8.934 -4.750 2.160 1.00 0.00 C ATOM 1066 CG2 VAL B 659 8.756 -2.859 0.527 1.00 0.00 C ATOM 0 H VAL B 659 6.287 -2.056 0.865 1.00 0.00 H new ATOM 0 HA VAL B 659 6.783 -4.787 0.444 1.00 0.00 H new ATOM 0 HB VAL B 659 7.970 -2.884 2.508 1.00 0.00 H new ATOM 0 HG11 VAL B 659 9.919 -4.384 2.450 1.00 0.00 H new ATOM 0 HG12 VAL B 659 8.455 -5.223 3.017 1.00 0.00 H new ATOM 0 HG13 VAL B 659 9.040 -5.478 1.356 1.00 0.00 H new ATOM 0 HG21 VAL B 659 9.744 -2.519 0.839 1.00 0.00 H new ATOM 0 HG22 VAL B 659 8.856 -3.536 -0.321 1.00 0.00 H new ATOM 0 HG23 VAL B 659 8.152 -2.000 0.235 1.00 0.00 H new ATOM 1076 N VAL B 660 5.347 -3.984 3.286 1.00 0.00 N ATOM 1077 CA VAL B 660 4.669 -4.521 4.460 1.00 0.00 C ATOM 1078 C VAL B 660 3.520 -5.439 4.059 1.00 0.00 C ATOM 1079 O VAL B 660 3.341 -6.513 4.632 1.00 0.00 O ATOM 1080 CB VAL B 660 4.123 -3.394 5.357 1.00 0.00 C ATOM 1081 CG1 VAL B 660 3.275 -3.970 6.481 1.00 0.00 C ATOM 1082 CG2 VAL B 660 5.264 -2.557 5.914 1.00 0.00 C ATOM 0 H VAL B 660 5.254 -2.975 3.170 1.00 0.00 H new ATOM 0 HA VAL B 660 5.409 -5.094 5.019 1.00 0.00 H new ATOM 0 HB VAL B 660 3.489 -2.746 4.752 1.00 0.00 H new ATOM 0 HG11 VAL B 660 2.898 -3.159 7.104 1.00 0.00 H new ATOM 0 HG12 VAL B 660 2.436 -4.522 6.058 1.00 0.00 H new ATOM 0 HG13 VAL B 660 3.883 -4.642 7.088 1.00 0.00 H new ATOM 0 HG21 VAL B 660 4.860 -1.766 6.545 1.00 0.00 H new ATOM 0 HG22 VAL B 660 5.925 -3.191 6.505 1.00 0.00 H new ATOM 0 HG23 VAL B 660 5.826 -2.114 5.091 1.00 0.00 H new ATOM 1092 N ALA B 661 2.743 -5.008 3.070 1.00 0.00 N ATOM 1093 CA ALA B 661 1.612 -5.792 2.590 1.00 0.00 C ATOM 1094 C ALA B 661 2.074 -7.126 2.013 1.00 0.00 C ATOM 1095 O ALA B 661 1.487 -8.172 2.294 1.00 0.00 O ATOM 1096 CB ALA B 661 0.830 -5.007 1.547 1.00 0.00 C ATOM 0 H ALA B 661 2.877 -4.120 2.586 1.00 0.00 H new ATOM 0 HA ALA B 661 0.959 -5.999 3.438 1.00 0.00 H new ATOM 0 HB1 ALA B 661 -0.012 -5.605 1.197 1.00 0.00 H new ATOM 0 HB2 ALA B 661 0.459 -4.082 1.990 1.00 0.00 H new ATOM 0 HB3 ALA B 661 1.481 -4.771 0.706 1.00 0.00 H new ATOM 1102 N LEU B 662 3.128 -7.083 1.206 1.00 0.00 N ATOM 1103 CA LEU B 662 3.669 -8.289 0.589 1.00 0.00 C ATOM 1104 C LEU B 662 4.130 -9.284 1.649 1.00 0.00 C ATOM 1105 O LEU B 662 3.772 -10.460 1.609 1.00 0.00 O ATOM 1106 CB LEU B 662 4.835 -7.934 -0.335 1.00 0.00 C ATOM 1107 CG LEU B 662 4.458 -7.415 -1.724 1.00 0.00 C ATOM 1108 CD1 LEU B 662 5.674 -6.828 -2.422 1.00 0.00 C ATOM 1109 CD2 LEU B 662 3.846 -8.529 -2.561 1.00 0.00 C ATOM 0 H LEU B 662 3.625 -6.226 0.963 1.00 0.00 H new ATOM 0 HA LEU B 662 2.877 -8.753 0.002 1.00 0.00 H new ATOM 0 HB2 LEU B 662 5.447 -7.179 0.159 1.00 0.00 H new ATOM 0 HB3 LEU B 662 5.458 -8.820 -0.457 1.00 0.00 H new ATOM 0 HG LEU B 662 3.716 -6.626 -1.607 1.00 0.00 H new ATOM 0 HD11 LEU B 662 5.387 -6.464 -3.408 1.00 0.00 H new ATOM 0 HD12 LEU B 662 6.069 -6.002 -1.831 1.00 0.00 H new ATOM 0 HD13 LEU B 662 6.439 -7.597 -2.528 1.00 0.00 H new ATOM 0 HD21 LEU B 662 3.584 -8.142 -3.546 1.00 0.00 H new ATOM 0 HD22 LEU B 662 4.566 -9.340 -2.670 1.00 0.00 H new ATOM 0 HD23 LEU B 662 2.949 -8.904 -2.068 1.00 0.00 H new