USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 345 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 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 73:sc= 0.728 USER MOD Single : A 44 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 92:sc= 1.19 USER MOD Single : A 71 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 SER OG : rot 180:sc= 0 USER MOD Single : A 79 GLN : amide:sc= -0.472 X(o=-0.47,f=0) USER MOD ----------------------------------------------------------------- ATOM 228 N ALA A 28 -3.808 -8.574 -2.779 1.00 0.00 N ATOM 229 CA ALA A 28 -3.121 -7.287 -2.622 1.00 0.00 C ATOM 230 C ALA A 28 -3.848 -6.176 -3.386 1.00 0.00 C ATOM 231 O ALA A 28 -3.956 -5.041 -2.904 1.00 0.00 O ATOM 232 CB ALA A 28 -1.677 -7.397 -3.092 1.00 0.00 C ATOM 0 HA ALA A 28 -3.128 -7.028 -1.563 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.180 -6.435 -2.969 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.158 -8.151 -2.500 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.657 -7.684 -4.143 1.00 0.00 H new ATOM 238 N LEU A 29 -4.363 -6.517 -4.574 1.00 0.00 N ATOM 239 CA LEU A 29 -5.099 -5.558 -5.401 1.00 0.00 C ATOM 240 C LEU A 29 -6.155 -4.826 -4.568 1.00 0.00 C ATOM 241 O LEU A 29 -6.329 -3.614 -4.703 1.00 0.00 O ATOM 242 CB LEU A 29 -5.757 -6.269 -6.589 1.00 0.00 C ATOM 243 CG LEU A 29 -5.337 -5.750 -7.966 1.00 0.00 C ATOM 244 CD1 LEU A 29 -3.846 -5.944 -8.180 1.00 0.00 C ATOM 245 CD2 LEU A 29 -6.126 -6.449 -9.061 1.00 0.00 C ATOM 0 H LEU A 29 -4.283 -7.449 -4.982 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.391 -4.823 -5.784 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.524 -7.332 -6.531 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -6.839 -6.174 -6.496 1.00 0.00 H new ATOM 0 HG LEU A 29 -5.554 -4.683 -8.010 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.568 -5.569 -9.165 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.294 -5.398 -7.415 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.604 -7.005 -8.115 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -5.815 -6.068 -10.034 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -5.940 -7.522 -9.015 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.190 -6.259 -8.921 1.00 0.00 H new ATOM 257 N ALA A 30 -6.834 -5.567 -3.686 1.00 0.00 N ATOM 258 CA ALA A 30 -7.847 -4.991 -2.808 1.00 0.00 C ATOM 259 C ALA A 30 -7.239 -3.888 -1.943 1.00 0.00 C ATOM 260 O ALA A 30 -7.841 -2.825 -1.763 1.00 0.00 O ATOM 261 CB ALA A 30 -8.467 -6.076 -1.934 1.00 0.00 C ATOM 0 H ALA A 30 -6.696 -6.570 -3.564 1.00 0.00 H new ATOM 0 HA ALA A 30 -8.632 -4.551 -3.423 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -9.221 -5.633 -1.284 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -8.932 -6.831 -2.567 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -7.691 -6.541 -1.326 1.00 0.00 H new ATOM 267 N LEU A 31 -6.024 -4.135 -1.441 1.00 0.00 N ATOM 268 CA LEU A 31 -5.317 -3.151 -0.626 1.00 0.00 C ATOM 269 C LEU A 31 -5.036 -1.903 -1.457 1.00 0.00 C ATOM 270 O LEU A 31 -5.265 -0.779 -1.006 1.00 0.00 O ATOM 271 CB LEU A 31 -4.009 -3.742 -0.083 1.00 0.00 C ATOM 272 CG LEU A 31 -4.179 -4.849 0.962 1.00 0.00 C ATOM 273 CD1 LEU A 31 -2.926 -5.703 1.047 1.00 0.00 C ATOM 274 CD2 LEU A 31 -4.508 -4.254 2.321 1.00 0.00 C ATOM 0 H LEU A 31 -5.514 -5.006 -1.586 1.00 0.00 H new ATOM 0 HA LEU A 31 -5.943 -2.878 0.223 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -3.433 -4.139 -0.919 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -3.420 -2.937 0.356 1.00 0.00 H new ATOM 0 HG LEU A 31 -5.008 -5.485 0.653 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.068 -6.483 1.795 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.731 -6.161 0.077 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.079 -5.079 1.330 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -4.625 -5.055 3.050 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.700 -3.593 2.634 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -5.436 -3.686 2.254 1.00 0.00 H new ATOM 286 N VAL A 32 -4.568 -2.114 -2.692 1.00 0.00 N ATOM 287 CA VAL A 32 -4.291 -1.006 -3.607 1.00 0.00 C ATOM 288 C VAL A 32 -5.570 -0.211 -3.883 1.00 0.00 C ATOM 289 O VAL A 32 -5.593 1.013 -3.743 1.00 0.00 O ATOM 290 CB VAL A 32 -3.699 -1.504 -4.946 1.00 0.00 C ATOM 291 CG1 VAL A 32 -3.481 -0.345 -5.908 1.00 0.00 C ATOM 292 CG2 VAL A 32 -2.396 -2.251 -4.714 1.00 0.00 C ATOM 0 H VAL A 32 -4.374 -3.038 -3.078 1.00 0.00 H new ATOM 0 HA VAL A 32 -3.555 -0.364 -3.124 1.00 0.00 H new ATOM 0 HB VAL A 32 -4.416 -2.191 -5.395 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -3.064 -0.721 -6.842 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.433 0.146 -6.107 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -2.789 0.371 -5.464 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -1.997 -2.592 -5.669 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -1.676 -1.587 -4.237 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.579 -3.111 -4.069 1.00 0.00 H new ATOM 302 N VAL A 33 -6.637 -0.925 -4.259 1.00 0.00 N ATOM 303 CA VAL A 33 -7.930 -0.296 -4.538 1.00 0.00 C ATOM 304 C VAL A 33 -8.417 0.498 -3.327 1.00 0.00 C ATOM 305 O VAL A 33 -8.712 1.691 -3.437 1.00 0.00 O ATOM 306 CB VAL A 33 -8.999 -1.342 -4.932 1.00 0.00 C ATOM 307 CG1 VAL A 33 -10.373 -0.697 -5.053 1.00 0.00 C ATOM 308 CG2 VAL A 33 -8.623 -2.032 -6.234 1.00 0.00 C ATOM 0 H VAL A 33 -6.629 -1.938 -4.377 1.00 0.00 H new ATOM 0 HA VAL A 33 -7.783 0.381 -5.380 1.00 0.00 H new ATOM 0 HB VAL A 33 -9.041 -2.092 -4.142 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -11.107 -1.453 -5.331 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -10.653 -0.254 -4.097 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -10.345 0.079 -5.818 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -9.389 -2.764 -6.492 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -8.546 -1.291 -7.030 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -7.664 -2.537 -6.115 1.00 0.00 H new ATOM 318 N LEU A 34 -8.478 -0.163 -2.165 1.00 0.00 N ATOM 319 CA LEU A 34 -8.907 0.495 -0.931 1.00 0.00 C ATOM 320 C LEU A 34 -8.074 1.755 -0.691 1.00 0.00 C ATOM 321 O LEU A 34 -8.619 2.823 -0.406 1.00 0.00 O ATOM 322 CB LEU A 34 -8.785 -0.460 0.263 1.00 0.00 C ATOM 323 CG LEU A 34 -10.112 -0.868 0.909 1.00 0.00 C ATOM 324 CD1 LEU A 34 -9.922 -2.084 1.801 1.00 0.00 C ATOM 325 CD2 LEU A 34 -10.698 0.289 1.704 1.00 0.00 C ATOM 0 H LEU A 34 -8.237 -1.148 -2.056 1.00 0.00 H new ATOM 0 HA LEU A 34 -9.954 0.779 -1.036 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -8.266 -1.361 -0.064 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -8.159 0.010 1.022 1.00 0.00 H new ATOM 0 HG LEU A 34 -10.812 -1.130 0.115 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -10.876 -2.358 2.251 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -9.549 -2.917 1.206 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -9.204 -1.850 2.587 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -11.641 -0.020 2.155 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -10.000 0.583 2.488 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -10.874 1.135 1.039 1.00 0.00 H new ATOM 337 N ALA A 35 -6.751 1.623 -0.836 1.00 0.00 N ATOM 338 CA ALA A 35 -5.839 2.750 -0.661 1.00 0.00 C ATOM 339 C ALA A 35 -6.190 3.883 -1.628 1.00 0.00 C ATOM 340 O ALA A 35 -6.354 5.031 -1.214 1.00 0.00 O ATOM 341 CB ALA A 35 -4.400 2.300 -0.865 1.00 0.00 C ATOM 0 H ALA A 35 -6.291 0.744 -1.074 1.00 0.00 H new ATOM 0 HA ALA A 35 -5.945 3.126 0.357 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.731 3.150 -0.732 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -4.154 1.527 -0.137 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.283 1.901 -1.872 1.00 0.00 H new ATOM 347 N ILE A 36 -6.320 3.548 -2.914 1.00 0.00 N ATOM 348 CA ILE A 36 -6.669 4.534 -3.939 1.00 0.00 C ATOM 349 C ILE A 36 -7.989 5.228 -3.598 1.00 0.00 C ATOM 350 O ILE A 36 -8.076 6.458 -3.621 1.00 0.00 O ATOM 351 CB ILE A 36 -6.780 3.883 -5.338 1.00 0.00 C ATOM 352 CG1 ILE A 36 -5.425 3.327 -5.780 1.00 0.00 C ATOM 353 CG2 ILE A 36 -7.295 4.888 -6.361 1.00 0.00 C ATOM 354 CD1 ILE A 36 -5.520 2.338 -6.922 1.00 0.00 C ATOM 0 H ILE A 36 -6.189 2.601 -3.270 1.00 0.00 H new ATOM 0 HA ILE A 36 -5.867 5.272 -3.960 1.00 0.00 H new ATOM 0 HB ILE A 36 -7.491 3.060 -5.274 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -4.782 4.155 -6.080 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -4.945 2.842 -4.930 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -7.365 4.409 -7.338 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -8.280 5.242 -6.059 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -6.608 5.732 -6.419 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -4.522 1.986 -7.182 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -6.136 1.491 -6.620 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -5.970 2.824 -7.788 1.00 0.00 H new ATOM 366 N VAL A 37 -9.010 4.432 -3.270 1.00 0.00 N ATOM 367 CA VAL A 37 -10.324 4.969 -2.910 1.00 0.00 C ATOM 368 C VAL A 37 -10.216 5.900 -1.702 1.00 0.00 C ATOM 369 O VAL A 37 -10.630 7.062 -1.763 1.00 0.00 O ATOM 370 CB VAL A 37 -11.335 3.839 -2.603 1.00 0.00 C ATOM 371 CG1 VAL A 37 -12.624 4.404 -2.024 1.00 0.00 C ATOM 372 CG2 VAL A 37 -11.630 3.027 -3.855 1.00 0.00 C ATOM 0 H VAL A 37 -8.952 3.414 -3.246 1.00 0.00 H new ATOM 0 HA VAL A 37 -10.687 5.533 -3.769 1.00 0.00 H new ATOM 0 HB VAL A 37 -10.886 3.180 -1.860 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -13.318 3.589 -1.817 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -12.404 4.937 -1.099 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -13.074 5.091 -2.741 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -12.343 2.238 -3.617 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -12.052 3.679 -4.620 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -10.707 2.582 -4.226 1.00 0.00 H new ATOM 382 N VAL A 38 -9.647 5.386 -0.607 1.00 0.00 N ATOM 383 CA VAL A 38 -9.471 6.175 0.613 1.00 0.00 C ATOM 384 C VAL A 38 -8.700 7.463 0.316 1.00 0.00 C ATOM 385 O VAL A 38 -9.139 8.556 0.681 1.00 0.00 O ATOM 386 CB VAL A 38 -8.736 5.364 1.706 1.00 0.00 C ATOM 387 CG1 VAL A 38 -8.198 6.274 2.803 1.00 0.00 C ATOM 388 CG2 VAL A 38 -9.660 4.311 2.299 1.00 0.00 C ATOM 0 H VAL A 38 -9.301 4.429 -0.542 1.00 0.00 H new ATOM 0 HA VAL A 38 -10.463 6.431 0.984 1.00 0.00 H new ATOM 0 HB VAL A 38 -7.888 4.865 1.237 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -7.687 5.674 3.556 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -7.497 6.989 2.372 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -9.025 6.812 3.268 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -9.127 3.750 3.066 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -10.529 4.797 2.743 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -9.988 3.630 1.513 1.00 0.00 H new ATOM 398 N GLN A 39 -7.560 7.323 -0.364 1.00 0.00 N ATOM 399 CA GLN A 39 -6.731 8.469 -0.733 1.00 0.00 C ATOM 400 C GLN A 39 -7.542 9.481 -1.542 1.00 0.00 C ATOM 401 O GLN A 39 -7.677 10.640 -1.141 1.00 0.00 O ATOM 402 CB GLN A 39 -5.512 7.995 -1.534 1.00 0.00 C ATOM 403 CG GLN A 39 -4.695 9.121 -2.157 1.00 0.00 C ATOM 404 CD GLN A 39 -3.897 8.661 -3.361 1.00 0.00 C ATOM 405 OE1 GLN A 39 -4.258 8.936 -4.502 1.00 0.00 O ATOM 406 NE2 GLN A 39 -2.803 7.952 -3.114 1.00 0.00 N ATOM 0 H GLN A 39 -7.190 6.423 -0.671 1.00 0.00 H new ATOM 0 HA GLN A 39 -6.386 8.960 0.177 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -4.865 7.412 -0.878 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -5.850 7.326 -2.325 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -5.363 9.929 -2.455 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -4.015 9.529 -1.409 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -2.536 7.744 -2.152 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -2.229 7.615 -3.886 1.00 0.00 H new ATOM 415 N MET A 40 -8.093 9.030 -2.672 1.00 0.00 N ATOM 416 CA MET A 40 -8.907 9.890 -3.534 1.00 0.00 C ATOM 417 C MET A 40 -9.992 10.594 -2.719 1.00 0.00 C ATOM 418 O MET A 40 -10.143 11.816 -2.799 1.00 0.00 O ATOM 419 CB MET A 40 -9.540 9.065 -4.659 1.00 0.00 C ATOM 420 CG MET A 40 -10.157 9.908 -5.764 1.00 0.00 C ATOM 421 SD MET A 40 -10.611 8.931 -7.209 1.00 0.00 S ATOM 422 CE MET A 40 -9.541 9.646 -8.455 1.00 0.00 C ATOM 0 H MET A 40 -7.990 8.074 -3.011 1.00 0.00 H new ATOM 0 HA MET A 40 -8.260 10.648 -3.976 1.00 0.00 H new ATOM 0 HB2 MET A 40 -8.780 8.415 -5.092 1.00 0.00 H new ATOM 0 HB3 MET A 40 -10.309 8.419 -4.235 1.00 0.00 H new ATOM 0 HG2 MET A 40 -11.043 10.414 -5.379 1.00 0.00 H new ATOM 0 HG3 MET A 40 -9.451 10.684 -6.061 1.00 0.00 H new ATOM 0 HE1 MET A 40 -9.707 9.144 -9.408 1.00 0.00 H new ATOM 0 HE2 MET A 40 -9.764 10.708 -8.560 1.00 0.00 H new ATOM 0 HE3 MET A 40 -8.500 9.522 -8.156 1.00 0.00 H new ATOM 432 N ALA A 41 -10.731 9.816 -1.924 1.00 0.00 N ATOM 433 CA ALA A 41 -11.788 10.361 -1.076 1.00 0.00 C ATOM 434 C ALA A 41 -11.254 11.515 -0.225 1.00 0.00 C ATOM 435 O ALA A 41 -11.832 12.604 -0.213 1.00 0.00 O ATOM 436 CB ALA A 41 -12.377 9.265 -0.195 1.00 0.00 C ATOM 0 H ALA A 41 -10.615 8.805 -1.852 1.00 0.00 H new ATOM 0 HA ALA A 41 -12.580 10.751 -1.715 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -13.164 9.685 0.432 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -12.795 8.479 -0.823 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -11.594 8.846 0.437 1.00 0.00 H new ATOM 442 N VAL A 42 -10.138 11.271 0.466 1.00 0.00 N ATOM 443 CA VAL A 42 -9.509 12.295 1.301 1.00 0.00 C ATOM 444 C VAL A 42 -9.120 13.513 0.459 1.00 0.00 C ATOM 445 O VAL A 42 -9.497 14.645 0.777 1.00 0.00 O ATOM 446 CB VAL A 42 -8.257 11.745 2.024 1.00 0.00 C ATOM 447 CG1 VAL A 42 -7.512 12.857 2.747 1.00 0.00 C ATOM 448 CG2 VAL A 42 -8.642 10.645 3.002 1.00 0.00 C ATOM 0 H VAL A 42 -9.652 10.374 0.463 1.00 0.00 H new ATOM 0 HA VAL A 42 -10.239 12.594 2.053 1.00 0.00 H new ATOM 0 HB VAL A 42 -7.593 11.323 1.269 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -6.636 12.443 3.247 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -7.196 13.611 2.027 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -8.169 13.314 3.486 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -7.747 10.272 3.500 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -9.331 11.044 3.746 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -9.123 9.830 2.462 1.00 0.00 H new ATOM 458 N THR A 43 -8.380 13.267 -0.626 1.00 0.00 N ATOM 459 CA THR A 43 -7.952 14.338 -1.532 1.00 0.00 C ATOM 460 C THR A 43 -9.152 15.141 -2.042 1.00 0.00 C ATOM 461 O THR A 43 -9.065 16.354 -2.216 1.00 0.00 O ATOM 462 CB THR A 43 -7.178 13.758 -2.723 1.00 0.00 C ATOM 463 OG1 THR A 43 -6.252 12.774 -2.294 1.00 0.00 O ATOM 464 CG2 THR A 43 -6.405 14.798 -3.504 1.00 0.00 C ATOM 0 H THR A 43 -8.065 12.336 -0.899 1.00 0.00 H new ATOM 0 HA THR A 43 -7.299 15.006 -0.970 1.00 0.00 H new ATOM 0 HB THR A 43 -7.940 13.329 -3.373 1.00 0.00 H new ATOM 0 HG1 THR A 43 -6.735 11.961 -2.036 1.00 0.00 H new ATOM 0 HG21 THR A 43 -5.882 14.318 -4.331 1.00 0.00 H new ATOM 0 HG22 THR A 43 -7.095 15.546 -3.896 1.00 0.00 H new ATOM 0 HG23 THR A 43 -5.681 15.281 -2.848 1.00 0.00 H new ATOM 472 N MET A 44 -10.268 14.452 -2.285 1.00 0.00 N ATOM 473 CA MET A 44 -11.483 15.099 -2.779 1.00 0.00 C ATOM 474 C MET A 44 -12.168 15.918 -1.680 1.00 0.00 C ATOM 475 O MET A 44 -12.431 17.108 -1.863 1.00 0.00 O ATOM 476 CB MET A 44 -12.453 14.050 -3.334 1.00 0.00 C ATOM 477 CG MET A 44 -12.194 13.687 -4.788 1.00 0.00 C ATOM 478 SD MET A 44 -13.618 12.906 -5.572 1.00 0.00 S ATOM 479 CE MET A 44 -14.598 14.340 -6.004 1.00 0.00 C ATOM 0 H MET A 44 -10.355 13.445 -2.147 1.00 0.00 H new ATOM 0 HA MET A 44 -11.196 15.782 -3.578 1.00 0.00 H new ATOM 0 HB2 MET A 44 -12.386 13.148 -2.726 1.00 0.00 H new ATOM 0 HB3 MET A 44 -13.472 14.424 -3.238 1.00 0.00 H new ATOM 0 HG2 MET A 44 -11.928 14.587 -5.342 1.00 0.00 H new ATOM 0 HG3 MET A 44 -11.339 13.014 -4.844 1.00 0.00 H new ATOM 0 HE1 MET A 44 -15.515 14.019 -6.499 1.00 0.00 H new ATOM 0 HE2 MET A 44 -14.849 14.895 -5.100 1.00 0.00 H new ATOM 0 HE3 MET A 44 -14.028 14.981 -6.677 1.00 0.00 H new ATOM 489 N VAL A 45 -12.464 15.276 -0.546 1.00 0.00 N ATOM 490 CA VAL A 45 -13.128 15.955 0.573 1.00 0.00 C ATOM 491 C VAL A 45 -12.285 17.108 1.127 1.00 0.00 C ATOM 492 O VAL A 45 -12.823 18.151 1.498 1.00 0.00 O ATOM 493 CB VAL A 45 -13.477 14.980 1.723 1.00 0.00 C ATOM 494 CG1 VAL A 45 -14.448 13.913 1.247 1.00 0.00 C ATOM 495 CG2 VAL A 45 -12.223 14.341 2.302 1.00 0.00 C ATOM 0 H VAL A 45 -12.256 14.292 -0.378 1.00 0.00 H new ATOM 0 HA VAL A 45 -14.054 16.360 0.165 1.00 0.00 H new ATOM 0 HB VAL A 45 -13.957 15.556 2.514 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -14.680 13.238 2.071 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -15.365 14.386 0.896 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -13.997 13.348 0.432 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -12.500 13.661 3.108 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -11.704 13.786 1.521 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -11.566 15.118 2.693 1.00 0.00 H new ATOM 505 N LEU A 46 -10.964 16.920 1.177 1.00 0.00 N ATOM 506 CA LEU A 46 -10.067 17.959 1.680 1.00 0.00 C ATOM 507 C LEU A 46 -9.898 19.074 0.646 1.00 0.00 C ATOM 508 O LEU A 46 -9.380 18.845 -0.446 1.00 0.00 O ATOM 509 CB LEU A 46 -8.702 17.360 2.042 1.00 0.00 C ATOM 510 CG LEU A 46 -8.069 17.909 3.324 1.00 0.00 C ATOM 511 CD1 LEU A 46 -7.198 16.853 3.983 1.00 0.00 C ATOM 512 CD2 LEU A 46 -7.254 19.157 3.024 1.00 0.00 C ATOM 0 H LEU A 46 -10.496 16.065 0.878 1.00 0.00 H new ATOM 0 HA LEU A 46 -10.511 18.386 2.579 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -8.812 16.280 2.144 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -8.015 17.534 1.213 1.00 0.00 H new ATOM 0 HG LEU A 46 -8.869 18.176 4.014 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -6.757 17.261 4.892 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -7.806 15.984 4.233 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -6.405 16.555 3.297 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -6.812 19.533 3.946 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -6.463 18.913 2.315 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -7.903 19.921 2.595 1.00 0.00 H new ATOM 698 N SER A 58 6.012 15.796 -6.266 1.00 0.00 N ATOM 699 CA SER A 58 5.545 14.434 -6.562 1.00 0.00 C ATOM 700 C SER A 58 6.533 13.384 -6.043 1.00 0.00 C ATOM 701 O SER A 58 6.147 12.455 -5.330 1.00 0.00 O ATOM 702 CB SER A 58 5.329 14.256 -8.069 1.00 0.00 C ATOM 703 OG SER A 58 4.443 13.181 -8.332 1.00 0.00 O ATOM 0 HA SER A 58 4.594 14.289 -6.049 1.00 0.00 H new ATOM 0 HB2 SER A 58 4.926 15.176 -8.493 1.00 0.00 H new ATOM 0 HB3 SER A 58 6.286 14.071 -8.558 1.00 0.00 H new ATOM 0 HG SER A 58 4.319 13.088 -9.300 1.00 0.00 H new ATOM 709 N ILE A 59 7.812 13.548 -6.394 1.00 0.00 N ATOM 710 CA ILE A 59 8.863 12.620 -5.954 1.00 0.00 C ATOM 711 C ILE A 59 8.856 12.436 -4.433 1.00 0.00 C ATOM 712 O ILE A 59 9.085 11.332 -3.936 1.00 0.00 O ATOM 713 CB ILE A 59 10.266 13.089 -6.413 1.00 0.00 C ATOM 714 CG1 ILE A 59 11.326 12.052 -6.034 1.00 0.00 C ATOM 715 CG2 ILE A 59 10.612 14.446 -5.816 1.00 0.00 C ATOM 716 CD1 ILE A 59 12.509 12.022 -6.976 1.00 0.00 C ATOM 0 H ILE A 59 8.146 14.313 -6.980 1.00 0.00 H new ATOM 0 HA ILE A 59 8.644 11.660 -6.422 1.00 0.00 H new ATOM 0 HB ILE A 59 10.250 13.192 -7.498 1.00 0.00 H new ATOM 0 HG12 ILE A 59 11.681 12.260 -5.025 1.00 0.00 H new ATOM 0 HG13 ILE A 59 10.865 11.065 -6.012 1.00 0.00 H new ATOM 0 HG21 ILE A 59 11.602 14.751 -6.155 1.00 0.00 H new ATOM 0 HG22 ILE A 59 9.876 15.183 -6.137 1.00 0.00 H new ATOM 0 HG23 ILE A 59 10.606 14.377 -4.728 1.00 0.00 H new ATOM 0 HD11 ILE A 59 13.219 11.264 -6.645 1.00 0.00 H new ATOM 0 HD12 ILE A 59 12.166 11.783 -7.983 1.00 0.00 H new ATOM 0 HD13 ILE A 59 12.996 12.997 -6.980 1.00 0.00 H new ATOM 728 N PHE A 60 8.575 13.520 -3.699 1.00 0.00 N ATOM 729 CA PHE A 60 8.520 13.468 -2.238 1.00 0.00 C ATOM 730 C PHE A 60 7.544 12.384 -1.777 1.00 0.00 C ATOM 731 O PHE A 60 7.788 11.705 -0.776 1.00 0.00 O ATOM 732 CB PHE A 60 8.118 14.838 -1.667 1.00 0.00 C ATOM 733 CG PHE A 60 7.578 14.791 -0.263 1.00 0.00 C ATOM 734 CD1 PHE A 60 8.436 14.774 0.824 1.00 0.00 C ATOM 735 CD2 PHE A 60 6.212 14.764 -0.036 1.00 0.00 C ATOM 736 CE1 PHE A 60 7.941 14.732 2.113 1.00 0.00 C ATOM 737 CE2 PHE A 60 5.711 14.723 1.250 1.00 0.00 C ATOM 738 CZ PHE A 60 6.576 14.707 2.326 1.00 0.00 C ATOM 0 H PHE A 60 8.383 14.440 -4.095 1.00 0.00 H new ATOM 0 HA PHE A 60 9.512 13.217 -1.863 1.00 0.00 H new ATOM 0 HB2 PHE A 60 8.987 15.496 -1.687 1.00 0.00 H new ATOM 0 HB3 PHE A 60 7.366 15.283 -2.318 1.00 0.00 H new ATOM 0 HD1 PHE A 60 9.504 14.794 0.662 1.00 0.00 H new ATOM 0 HD2 PHE A 60 5.531 14.775 -0.874 1.00 0.00 H new ATOM 0 HE1 PHE A 60 8.620 14.719 2.953 1.00 0.00 H new ATOM 0 HE2 PHE A 60 4.644 14.703 1.414 1.00 0.00 H new ATOM 0 HZ PHE A 60 6.186 14.675 3.333 1.00 0.00 H new ATOM 748 N PHE A 61 6.452 12.204 -2.528 1.00 0.00 N ATOM 749 CA PHE A 61 5.457 11.181 -2.208 1.00 0.00 C ATOM 750 C PHE A 61 6.130 9.816 -2.017 1.00 0.00 C ATOM 751 O PHE A 61 5.715 9.026 -1.167 1.00 0.00 O ATOM 752 CB PHE A 61 4.395 11.107 -3.308 1.00 0.00 C ATOM 753 CG PHE A 61 3.092 10.524 -2.843 1.00 0.00 C ATOM 754 CD1 PHE A 61 2.217 11.272 -2.074 1.00 0.00 C ATOM 755 CD2 PHE A 61 2.743 9.225 -3.176 1.00 0.00 C ATOM 756 CE1 PHE A 61 1.018 10.737 -1.646 1.00 0.00 C ATOM 757 CE2 PHE A 61 1.545 8.684 -2.750 1.00 0.00 C ATOM 758 CZ PHE A 61 0.682 9.441 -1.984 1.00 0.00 C ATOM 0 H PHE A 61 6.237 12.754 -3.360 1.00 0.00 H new ATOM 0 HA PHE A 61 4.968 11.456 -1.273 1.00 0.00 H new ATOM 0 HB2 PHE A 61 4.217 12.109 -3.698 1.00 0.00 H new ATOM 0 HB3 PHE A 61 4.779 10.507 -4.133 1.00 0.00 H new ATOM 0 HD1 PHE A 61 2.475 12.286 -1.806 1.00 0.00 H new ATOM 0 HD2 PHE A 61 3.415 8.629 -3.775 1.00 0.00 H new ATOM 0 HE1 PHE A 61 0.344 11.332 -1.048 1.00 0.00 H new ATOM 0 HE2 PHE A 61 1.284 7.670 -3.016 1.00 0.00 H new ATOM 0 HZ PHE A 61 -0.255 9.020 -1.649 1.00 0.00 H new ATOM 768 N GLY A 62 7.189 9.564 -2.800 1.00 0.00 N ATOM 769 CA GLY A 62 7.931 8.317 -2.693 1.00 0.00 C ATOM 770 C GLY A 62 8.304 7.987 -1.260 1.00 0.00 C ATOM 771 O GLY A 62 8.359 6.817 -0.887 1.00 0.00 O ATOM 0 H GLY A 62 7.543 10.208 -3.508 1.00 0.00 H new ATOM 0 HA2 GLY A 62 7.333 7.505 -3.106 1.00 0.00 H new ATOM 0 HA3 GLY A 62 8.837 8.384 -3.295 1.00 0.00 H new ATOM 775 N LEU A 63 8.535 9.019 -0.443 1.00 0.00 N ATOM 776 CA LEU A 63 8.871 8.821 0.965 1.00 0.00 C ATOM 777 C LEU A 63 7.817 7.938 1.636 1.00 0.00 C ATOM 778 O LEU A 63 8.150 6.993 2.361 1.00 0.00 O ATOM 779 CB LEU A 63 8.971 10.171 1.683 1.00 0.00 C ATOM 780 CG LEU A 63 9.533 10.117 3.106 1.00 0.00 C ATOM 781 CD1 LEU A 63 11.046 10.253 3.087 1.00 0.00 C ATOM 782 CD2 LEU A 63 8.915 11.205 3.967 1.00 0.00 C ATOM 0 H LEU A 63 8.495 9.996 -0.734 1.00 0.00 H new ATOM 0 HA LEU A 63 9.838 8.323 1.029 1.00 0.00 H new ATOM 0 HB2 LEU A 63 9.598 10.835 1.088 1.00 0.00 H new ATOM 0 HB3 LEU A 63 7.978 10.619 1.719 1.00 0.00 H new ATOM 0 HG LEU A 63 9.278 9.149 3.538 1.00 0.00 H new ATOM 0 HD11 LEU A 63 11.428 10.212 4.107 1.00 0.00 H new ATOM 0 HD12 LEU A 63 11.477 9.438 2.505 1.00 0.00 H new ATOM 0 HD13 LEU A 63 11.320 11.206 2.635 1.00 0.00 H new ATOM 0 HD21 LEU A 63 9.327 11.150 4.974 1.00 0.00 H new ATOM 0 HD22 LEU A 63 9.139 12.181 3.536 1.00 0.00 H new ATOM 0 HD23 LEU A 63 7.835 11.066 4.009 1.00 0.00 H new ATOM 794 N LEU A 64 6.542 8.234 1.357 1.00 0.00 N ATOM 795 CA LEU A 64 5.427 7.459 1.902 1.00 0.00 C ATOM 796 C LEU A 64 5.498 6.003 1.432 1.00 0.00 C ATOM 797 O LEU A 64 5.030 5.096 2.124 1.00 0.00 O ATOM 798 CB LEU A 64 4.090 8.080 1.483 1.00 0.00 C ATOM 799 CG LEU A 64 3.788 9.454 2.091 1.00 0.00 C ATOM 800 CD1 LEU A 64 3.987 10.552 1.060 1.00 0.00 C ATOM 801 CD2 LEU A 64 2.371 9.493 2.639 1.00 0.00 C ATOM 0 H LEU A 64 6.259 9.007 0.755 1.00 0.00 H new ATOM 0 HA LEU A 64 5.500 7.477 2.989 1.00 0.00 H new ATOM 0 HB2 LEU A 64 4.074 8.170 0.397 1.00 0.00 H new ATOM 0 HB3 LEU A 64 3.288 7.395 1.758 1.00 0.00 H new ATOM 0 HG LEU A 64 4.483 9.624 2.913 1.00 0.00 H new ATOM 0 HD11 LEU A 64 3.767 11.519 1.512 1.00 0.00 H new ATOM 0 HD12 LEU A 64 5.020 10.540 0.711 1.00 0.00 H new ATOM 0 HD13 LEU A 64 3.317 10.385 0.217 1.00 0.00 H new ATOM 0 HD21 LEU A 64 2.173 10.476 3.067 1.00 0.00 H new ATOM 0 HD22 LEU A 64 1.664 9.299 1.833 1.00 0.00 H new ATOM 0 HD23 LEU A 64 2.258 8.732 3.411 1.00 0.00 H new ATOM 813 N ILE A 65 6.104 5.783 0.261 1.00 0.00 N ATOM 814 CA ILE A 65 6.248 4.437 -0.284 1.00 0.00 C ATOM 815 C ILE A 65 7.107 3.560 0.629 1.00 0.00 C ATOM 816 O ILE A 65 6.982 2.340 0.604 1.00 0.00 O ATOM 817 CB ILE A 65 6.856 4.448 -1.707 1.00 0.00 C ATOM 818 CG1 ILE A 65 5.991 5.287 -2.653 1.00 0.00 C ATOM 819 CG2 ILE A 65 6.995 3.028 -2.240 1.00 0.00 C ATOM 820 CD1 ILE A 65 6.521 5.347 -4.071 1.00 0.00 C ATOM 0 H ILE A 65 6.500 6.519 -0.323 1.00 0.00 H new ATOM 0 HA ILE A 65 5.243 4.019 -0.344 1.00 0.00 H new ATOM 0 HB ILE A 65 7.848 4.897 -1.652 1.00 0.00 H new ATOM 0 HG12 ILE A 65 4.982 4.876 -2.669 1.00 0.00 H new ATOM 0 HG13 ILE A 65 5.916 6.301 -2.259 1.00 0.00 H new ATOM 0 HG21 ILE A 65 7.424 3.056 -3.242 1.00 0.00 H new ATOM 0 HG22 ILE A 65 7.647 2.454 -1.581 1.00 0.00 H new ATOM 0 HG23 ILE A 65 6.013 2.556 -2.279 1.00 0.00 H new ATOM 0 HD11 ILE A 65 5.857 5.958 -4.682 1.00 0.00 H new ATOM 0 HD12 ILE A 65 7.518 5.787 -4.068 1.00 0.00 H new ATOM 0 HD13 ILE A 65 6.570 4.340 -4.484 1.00 0.00 H new ATOM 832 N THR A 66 7.968 4.174 1.450 1.00 0.00 N ATOM 833 CA THR A 66 8.811 3.403 2.369 1.00 0.00 C ATOM 834 C THR A 66 7.934 2.617 3.351 1.00 0.00 C ATOM 835 O THR A 66 7.918 1.382 3.322 1.00 0.00 O ATOM 836 CB THR A 66 9.798 4.307 3.128 1.00 0.00 C ATOM 837 OG1 THR A 66 10.066 5.494 2.403 1.00 0.00 O ATOM 838 CG2 THR A 66 11.126 3.638 3.394 1.00 0.00 C ATOM 0 H THR A 66 8.098 5.185 1.497 1.00 0.00 H new ATOM 0 HA THR A 66 9.401 2.702 1.778 1.00 0.00 H new ATOM 0 HB THR A 66 9.309 4.527 4.077 1.00 0.00 H new ATOM 0 HG1 THR A 66 9.435 6.193 2.675 1.00 0.00 H new ATOM 0 HG21 THR A 66 11.779 4.326 3.932 1.00 0.00 H new ATOM 0 HG22 THR A 66 10.968 2.742 3.995 1.00 0.00 H new ATOM 0 HG23 THR A 66 11.591 3.362 2.447 1.00 0.00 H new ATOM 846 N PRO A 67 7.158 3.314 4.215 1.00 0.00 N ATOM 847 CA PRO A 67 6.260 2.647 5.166 1.00 0.00 C ATOM 848 C PRO A 67 5.162 1.864 4.442 1.00 0.00 C ATOM 849 O PRO A 67 4.803 0.757 4.852 1.00 0.00 O ATOM 850 CB PRO A 67 5.661 3.803 5.976 1.00 0.00 C ATOM 851 CG PRO A 67 5.807 5.001 5.102 1.00 0.00 C ATOM 852 CD PRO A 67 7.067 4.785 4.313 1.00 0.00 C ATOM 0 HA PRO A 67 6.780 1.917 5.787 1.00 0.00 H new ATOM 0 HB2 PRO A 67 4.615 3.615 6.217 1.00 0.00 H new ATOM 0 HB3 PRO A 67 6.187 3.937 6.921 1.00 0.00 H new ATOM 0 HG2 PRO A 67 4.947 5.110 4.442 1.00 0.00 H new ATOM 0 HG3 PRO A 67 5.870 5.913 5.696 1.00 0.00 H new ATOM 0 HD2 PRO A 67 7.011 5.251 3.329 1.00 0.00 H new ATOM 0 HD3 PRO A 67 7.935 5.209 4.817 1.00 0.00 H new ATOM 860 N TRP A 68 4.648 2.442 3.348 1.00 0.00 N ATOM 861 CA TRP A 68 3.608 1.794 2.551 1.00 0.00 C ATOM 862 C TRP A 68 4.104 0.461 1.997 1.00 0.00 C ATOM 863 O TRP A 68 3.400 -0.543 2.067 1.00 0.00 O ATOM 864 CB TRP A 68 3.158 2.704 1.404 1.00 0.00 C ATOM 865 CG TRP A 68 1.697 2.585 1.098 1.00 0.00 C ATOM 866 CD1 TRP A 68 1.054 1.501 0.574 1.00 0.00 C ATOM 867 CD2 TRP A 68 0.696 3.587 1.302 1.00 0.00 C ATOM 868 NE1 TRP A 68 -0.288 1.767 0.441 1.00 0.00 N ATOM 869 CE2 TRP A 68 -0.532 3.042 0.881 1.00 0.00 C ATOM 870 CE3 TRP A 68 0.717 4.892 1.802 1.00 0.00 C ATOM 871 CZ2 TRP A 68 -1.723 3.758 0.945 1.00 0.00 C ATOM 872 CZ3 TRP A 68 -0.465 5.601 1.865 1.00 0.00 C ATOM 873 CH2 TRP A 68 -1.672 5.033 1.438 1.00 0.00 C ATOM 0 H TRP A 68 4.937 3.355 2.998 1.00 0.00 H new ATOM 0 HA TRP A 68 2.754 1.605 3.202 1.00 0.00 H new ATOM 0 HB2 TRP A 68 3.387 3.739 1.658 1.00 0.00 H new ATOM 0 HB3 TRP A 68 3.731 2.461 0.509 1.00 0.00 H new ATOM 0 HD1 TRP A 68 1.530 0.570 0.303 1.00 0.00 H new ATOM 0 HE1 TRP A 68 -0.988 1.121 0.075 1.00 0.00 H new ATOM 0 HE3 TRP A 68 1.643 5.338 2.134 1.00 0.00 H new ATOM 0 HZ2 TRP A 68 -2.655 3.322 0.617 1.00 0.00 H new ATOM 0 HZ3 TRP A 68 -0.459 6.610 2.250 1.00 0.00 H new ATOM 0 HH2 TRP A 68 -2.581 5.613 1.499 1.00 0.00 H new ATOM 884 N ALA A 69 5.330 0.454 1.467 1.00 0.00 N ATOM 885 CA ALA A 69 5.925 -0.764 0.927 1.00 0.00 C ATOM 886 C ALA A 69 6.131 -1.784 2.042 1.00 0.00 C ATOM 887 O ALA A 69 5.788 -2.955 1.888 1.00 0.00 O ATOM 888 CB ALA A 69 7.246 -0.455 0.232 1.00 0.00 C ATOM 0 H ALA A 69 5.927 1.279 1.402 1.00 0.00 H new ATOM 0 HA ALA A 69 5.244 -1.186 0.188 1.00 0.00 H new ATOM 0 HB1 ALA A 69 7.673 -1.376 -0.164 1.00 0.00 H new ATOM 0 HB2 ALA A 69 7.072 0.245 -0.586 1.00 0.00 H new ATOM 0 HB3 ALA A 69 7.939 -0.012 0.948 1.00 0.00 H new ATOM 894 N VAL A 70 6.673 -1.325 3.172 1.00 0.00 N ATOM 895 CA VAL A 70 6.899 -2.197 4.322 1.00 0.00 C ATOM 896 C VAL A 70 5.584 -2.846 4.763 1.00 0.00 C ATOM 897 O VAL A 70 5.490 -4.072 4.882 1.00 0.00 O ATOM 898 CB VAL A 70 7.514 -1.420 5.509 1.00 0.00 C ATOM 899 CG1 VAL A 70 7.538 -2.275 6.768 1.00 0.00 C ATOM 900 CG2 VAL A 70 8.919 -0.945 5.168 1.00 0.00 C ATOM 0 H VAL A 70 6.962 -0.357 3.313 1.00 0.00 H new ATOM 0 HA VAL A 70 7.603 -2.970 4.015 1.00 0.00 H new ATOM 0 HB VAL A 70 6.887 -0.549 5.700 1.00 0.00 H new ATOM 0 HG11 VAL A 70 7.975 -1.704 7.587 1.00 0.00 H new ATOM 0 HG12 VAL A 70 6.521 -2.565 7.030 1.00 0.00 H new ATOM 0 HG13 VAL A 70 8.135 -3.169 6.589 1.00 0.00 H new ATOM 0 HG21 VAL A 70 9.335 -0.400 6.016 1.00 0.00 H new ATOM 0 HG22 VAL A 70 9.550 -1.805 4.945 1.00 0.00 H new ATOM 0 HG23 VAL A 70 8.880 -0.288 4.299 1.00 0.00 H new ATOM 910 N TYR A 71 4.563 -2.014 4.984 1.00 0.00 N ATOM 911 CA TYR A 71 3.247 -2.502 5.392 1.00 0.00 C ATOM 912 C TYR A 71 2.639 -3.401 4.314 1.00 0.00 C ATOM 913 O TYR A 71 2.199 -4.512 4.605 1.00 0.00 O ATOM 914 CB TYR A 71 2.307 -1.329 5.690 1.00 0.00 C ATOM 915 CG TYR A 71 2.374 -0.845 7.119 1.00 0.00 C ATOM 916 CD1 TYR A 71 1.971 -1.660 8.170 1.00 0.00 C ATOM 917 CD2 TYR A 71 2.839 0.428 7.420 1.00 0.00 C ATOM 918 CE1 TYR A 71 2.030 -1.219 9.480 1.00 0.00 C ATOM 919 CE2 TYR A 71 2.902 0.876 8.726 1.00 0.00 C ATOM 920 CZ TYR A 71 2.496 0.049 9.751 1.00 0.00 C ATOM 921 OH TYR A 71 2.556 0.493 11.051 1.00 0.00 O ATOM 0 H TYR A 71 4.624 -1.000 4.887 1.00 0.00 H new ATOM 0 HA TYR A 71 3.374 -3.091 6.300 1.00 0.00 H new ATOM 0 HB2 TYR A 71 2.551 -0.501 5.024 1.00 0.00 H new ATOM 0 HB3 TYR A 71 1.284 -1.629 5.465 1.00 0.00 H new ATOM 0 HD1 TYR A 71 1.606 -2.654 7.961 1.00 0.00 H new ATOM 0 HD2 TYR A 71 3.157 1.080 6.620 1.00 0.00 H new ATOM 0 HE1 TYR A 71 1.713 -1.865 10.285 1.00 0.00 H new ATOM 0 HE2 TYR A 71 3.268 1.869 8.942 1.00 0.00 H new ATOM 0 HH TYR A 71 2.908 1.407 11.068 1.00 0.00 H new ATOM 931 N PHE A 72 2.630 -2.919 3.069 1.00 0.00 N ATOM 932 CA PHE A 72 2.085 -3.688 1.949 1.00 0.00 C ATOM 933 C PHE A 72 2.762 -5.055 1.847 1.00 0.00 C ATOM 934 O PHE A 72 2.090 -6.078 1.718 1.00 0.00 O ATOM 935 CB PHE A 72 2.257 -2.919 0.634 1.00 0.00 C ATOM 936 CG PHE A 72 1.339 -3.385 -0.462 1.00 0.00 C ATOM 937 CD1 PHE A 72 0.013 -2.985 -0.490 1.00 0.00 C ATOM 938 CD2 PHE A 72 1.803 -4.221 -1.464 1.00 0.00 C ATOM 939 CE1 PHE A 72 -0.833 -3.409 -1.496 1.00 0.00 C ATOM 940 CE2 PHE A 72 0.961 -4.648 -2.474 1.00 0.00 C ATOM 941 CZ PHE A 72 -0.359 -4.241 -2.490 1.00 0.00 C ATOM 0 H PHE A 72 2.993 -2.001 2.812 1.00 0.00 H new ATOM 0 HA PHE A 72 1.021 -3.840 2.132 1.00 0.00 H new ATOM 0 HB2 PHE A 72 2.081 -1.859 0.817 1.00 0.00 H new ATOM 0 HB3 PHE A 72 3.289 -3.017 0.298 1.00 0.00 H new ATOM 0 HD1 PHE A 72 -0.364 -2.333 0.284 1.00 0.00 H new ATOM 0 HD2 PHE A 72 2.834 -4.543 -1.456 1.00 0.00 H new ATOM 0 HE1 PHE A 72 -1.865 -3.090 -1.505 1.00 0.00 H new ATOM 0 HE2 PHE A 72 1.335 -5.299 -3.250 1.00 0.00 H new ATOM 0 HZ PHE A 72 -1.018 -4.573 -3.278 1.00 0.00 H new ATOM 951 N LEU A 73 4.095 -5.066 1.921 1.00 0.00 N ATOM 952 CA LEU A 73 4.863 -6.308 1.852 1.00 0.00 C ATOM 953 C LEU A 73 4.456 -7.251 2.982 1.00 0.00 C ATOM 954 O LEU A 73 4.149 -8.419 2.744 1.00 0.00 O ATOM 955 CB LEU A 73 6.367 -6.016 1.923 1.00 0.00 C ATOM 956 CG LEU A 73 7.245 -6.908 1.045 1.00 0.00 C ATOM 957 CD1 LEU A 73 8.560 -6.216 0.726 1.00 0.00 C ATOM 958 CD2 LEU A 73 7.501 -8.242 1.728 1.00 0.00 C ATOM 0 H LEU A 73 4.664 -4.227 2.029 1.00 0.00 H new ATOM 0 HA LEU A 73 4.647 -6.791 0.899 1.00 0.00 H new ATOM 0 HB2 LEU A 73 6.533 -4.977 1.638 1.00 0.00 H new ATOM 0 HB3 LEU A 73 6.692 -6.119 2.958 1.00 0.00 H new ATOM 0 HG LEU A 73 6.717 -7.093 0.110 1.00 0.00 H new ATOM 0 HD11 LEU A 73 9.171 -6.867 0.100 1.00 0.00 H new ATOM 0 HD12 LEU A 73 8.362 -5.284 0.196 1.00 0.00 H new ATOM 0 HD13 LEU A 73 9.092 -6.000 1.653 1.00 0.00 H new ATOM 0 HD21 LEU A 73 8.128 -8.864 1.089 1.00 0.00 H new ATOM 0 HD22 LEU A 73 8.007 -8.073 2.678 1.00 0.00 H new ATOM 0 HD23 LEU A 73 6.552 -8.747 1.907 1.00 0.00 H new ATOM 970 N SER A 74 4.439 -6.727 4.211 1.00 0.00 N ATOM 971 CA SER A 74 4.052 -7.515 5.383 1.00 0.00 C ATOM 972 C SER A 74 2.633 -8.061 5.218 1.00 0.00 C ATOM 973 O SER A 74 2.411 -9.274 5.289 1.00 0.00 O ATOM 974 CB SER A 74 4.148 -6.660 6.653 1.00 0.00 C ATOM 975 OG SER A 74 3.446 -7.257 7.732 1.00 0.00 O ATOM 0 H SER A 74 4.689 -5.760 4.419 1.00 0.00 H new ATOM 0 HA SER A 74 4.738 -8.357 5.475 1.00 0.00 H new ATOM 0 HB2 SER A 74 5.195 -6.528 6.926 1.00 0.00 H new ATOM 0 HB3 SER A 74 3.742 -5.668 6.457 1.00 0.00 H new ATOM 0 HG SER A 74 3.526 -6.691 8.528 1.00 0.00 H new ATOM 981 N VAL A 75 1.678 -7.160 4.976 1.00 0.00 N ATOM 982 CA VAL A 75 0.283 -7.550 4.779 1.00 0.00 C ATOM 983 C VAL A 75 0.171 -8.598 3.672 1.00 0.00 C ATOM 984 O VAL A 75 -0.442 -9.645 3.865 1.00 0.00 O ATOM 985 CB VAL A 75 -0.608 -6.335 4.433 1.00 0.00 C ATOM 986 CG1 VAL A 75 -2.015 -6.783 4.061 1.00 0.00 C ATOM 987 CG2 VAL A 75 -0.659 -5.358 5.597 1.00 0.00 C ATOM 0 H VAL A 75 1.847 -6.156 4.912 1.00 0.00 H new ATOM 0 HA VAL A 75 -0.069 -7.974 5.719 1.00 0.00 H new ATOM 0 HB VAL A 75 -0.168 -5.830 3.573 1.00 0.00 H new ATOM 0 HG11 VAL A 75 -2.623 -5.911 3.822 1.00 0.00 H new ATOM 0 HG12 VAL A 75 -1.970 -7.443 3.194 1.00 0.00 H new ATOM 0 HG13 VAL A 75 -2.461 -7.317 4.900 1.00 0.00 H new ATOM 0 HG21 VAL A 75 -1.291 -4.510 5.333 1.00 0.00 H new ATOM 0 HG22 VAL A 75 -1.070 -5.858 6.474 1.00 0.00 H new ATOM 0 HG23 VAL A 75 0.348 -5.004 5.820 1.00 0.00 H new ATOM 997 N VAL A 76 0.785 -8.318 2.518 1.00 0.00 N ATOM 998 CA VAL A 76 0.768 -9.249 1.389 1.00 0.00 C ATOM 999 C VAL A 76 1.328 -10.608 1.809 1.00 0.00 C ATOM 1000 O VAL A 76 0.670 -11.637 1.631 1.00 0.00 O ATOM 1001 CB VAL A 76 1.572 -8.692 0.186 1.00 0.00 C ATOM 1002 CG1 VAL A 76 2.002 -9.801 -0.764 1.00 0.00 C ATOM 1003 CG2 VAL A 76 0.754 -7.648 -0.560 1.00 0.00 C ATOM 0 H VAL A 76 1.299 -7.455 2.343 1.00 0.00 H new ATOM 0 HA VAL A 76 -0.269 -9.372 1.076 1.00 0.00 H new ATOM 0 HB VAL A 76 2.474 -8.224 0.580 1.00 0.00 H new ATOM 0 HG11 VAL A 76 2.563 -9.372 -1.594 1.00 0.00 H new ATOM 0 HG12 VAL A 76 2.632 -10.513 -0.231 1.00 0.00 H new ATOM 0 HG13 VAL A 76 1.120 -10.313 -1.148 1.00 0.00 H new ATOM 0 HG21 VAL A 76 1.332 -7.266 -1.402 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -0.166 -8.102 -0.928 1.00 0.00 H new ATOM 0 HG23 VAL A 76 0.510 -6.827 0.114 1.00 0.00 H new ATOM 1013 N VAL A 77 2.534 -10.603 2.389 1.00 0.00 N ATOM 1014 CA VAL A 77 3.173 -11.837 2.857 1.00 0.00 C ATOM 1015 C VAL A 77 2.192 -12.671 3.684 1.00 0.00 C ATOM 1016 O VAL A 77 2.075 -13.879 3.485 1.00 0.00 O ATOM 1017 CB VAL A 77 4.435 -11.530 3.700 1.00 0.00 C ATOM 1018 CG1 VAL A 77 4.808 -12.710 4.589 1.00 0.00 C ATOM 1019 CG2 VAL A 77 5.602 -11.162 2.797 1.00 0.00 C ATOM 0 H VAL A 77 3.086 -9.759 2.545 1.00 0.00 H new ATOM 0 HA VAL A 77 3.474 -12.406 1.977 1.00 0.00 H new ATOM 0 HB VAL A 77 4.206 -10.681 4.344 1.00 0.00 H new ATOM 0 HG11 VAL A 77 5.698 -12.463 5.168 1.00 0.00 H new ATOM 0 HG12 VAL A 77 3.983 -12.930 5.267 1.00 0.00 H new ATOM 0 HG13 VAL A 77 5.010 -13.583 3.969 1.00 0.00 H new ATOM 0 HG21 VAL A 77 6.480 -10.949 3.406 1.00 0.00 H new ATOM 0 HG22 VAL A 77 5.819 -11.993 2.125 1.00 0.00 H new ATOM 0 HG23 VAL A 77 5.345 -10.280 2.211 1.00 0.00 H new ATOM 1029 N GLU A 78 1.488 -12.008 4.601 1.00 0.00 N ATOM 1030 CA GLU A 78 0.505 -12.676 5.454 1.00 0.00 C ATOM 1031 C GLU A 78 -0.800 -12.942 4.695 1.00 0.00 C ATOM 1032 O GLU A 78 -1.428 -13.987 4.870 1.00 0.00 O ATOM 1033 CB GLU A 78 0.226 -11.822 6.694 1.00 0.00 C ATOM 1034 CG GLU A 78 -0.927 -12.331 7.546 1.00 0.00 C ATOM 1035 CD GLU A 78 -1.198 -11.451 8.747 1.00 0.00 C ATOM 1036 OE1 GLU A 78 -1.940 -10.457 8.600 1.00 0.00 O ATOM 1037 OE2 GLU A 78 -0.664 -11.754 9.833 1.00 0.00 O ATOM 0 H GLU A 78 1.580 -11.007 4.773 1.00 0.00 H new ATOM 0 HA GLU A 78 0.918 -13.637 5.761 1.00 0.00 H new ATOM 0 HB2 GLU A 78 1.127 -11.782 7.306 1.00 0.00 H new ATOM 0 HB3 GLU A 78 0.009 -10.801 6.379 1.00 0.00 H new ATOM 0 HG2 GLU A 78 -1.827 -12.391 6.934 1.00 0.00 H new ATOM 0 HG3 GLU A 78 -0.704 -13.343 7.885 1.00 0.00 H new ATOM 1044 N GLN A 79 -1.212 -11.982 3.866 1.00 0.00 N ATOM 1045 CA GLN A 79 -2.448 -12.098 3.090 1.00 0.00 C ATOM 1046 C GLN A 79 -2.488 -13.391 2.272 1.00 0.00 C ATOM 1047 O GLN A 79 -3.527 -14.055 2.210 1.00 0.00 O ATOM 1048 CB GLN A 79 -2.620 -10.882 2.165 1.00 0.00 C ATOM 1049 CG GLN A 79 -3.791 -9.988 2.553 1.00 0.00 C ATOM 1050 CD GLN A 79 -5.106 -10.394 1.903 1.00 0.00 C ATOM 1051 OE1 GLN A 79 -5.835 -9.555 1.383 1.00 0.00 O ATOM 1052 NE2 GLN A 79 -5.424 -11.682 1.931 1.00 0.00 N ATOM 0 H GLN A 79 -0.705 -11.110 3.714 1.00 0.00 H new ATOM 0 HA GLN A 79 -3.275 -12.128 3.800 1.00 0.00 H new ATOM 0 HB2 GLN A 79 -1.703 -10.293 2.177 1.00 0.00 H new ATOM 0 HB3 GLN A 79 -2.762 -11.230 1.142 1.00 0.00 H new ATOM 0 HG2 GLN A 79 -3.909 -10.007 3.636 1.00 0.00 H new ATOM 0 HG3 GLN A 79 -3.560 -8.959 2.276 1.00 0.00 H new ATOM 0 HE21 GLN A 79 -4.795 -12.353 2.372 1.00 0.00 H new ATOM 0 HE22 GLN A 79 -6.298 -12.001 1.512 1.00 0.00 H new