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 180:sc= 0 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 81:sc= 1.27 USER MOD Single : A 71 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 SER OG : rot 103:sc= 1.05 USER MOD Single : A 79 GLN : amide:sc= -0.173 X(o=-0.17,f=-0.015) USER MOD ----------------------------------------------------------------- ATOM 228 N ALA A 28 -3.991 -7.824 -2.713 1.00 0.00 N ATOM 229 CA ALA A 28 -3.524 -6.437 -2.627 1.00 0.00 C ATOM 230 C ALA A 28 -4.487 -5.461 -3.311 1.00 0.00 C ATOM 231 O ALA A 28 -4.750 -4.372 -2.788 1.00 0.00 O ATOM 232 CB ALA A 28 -2.130 -6.320 -3.231 1.00 0.00 C ATOM 0 HA ALA A 28 -3.486 -6.165 -1.572 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.790 -5.287 -3.163 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.442 -6.965 -2.685 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.160 -6.624 -4.277 1.00 0.00 H new ATOM 238 N LEU A 29 -5.021 -5.868 -4.471 1.00 0.00 N ATOM 239 CA LEU A 29 -5.968 -5.043 -5.227 1.00 0.00 C ATOM 240 C LEU A 29 -6.999 -4.389 -4.304 1.00 0.00 C ATOM 241 O LEU A 29 -7.349 -3.224 -4.486 1.00 0.00 O ATOM 242 CB LEU A 29 -6.679 -5.891 -6.287 1.00 0.00 C ATOM 243 CG LEU A 29 -7.587 -5.113 -7.242 1.00 0.00 C ATOM 244 CD1 LEU A 29 -7.377 -5.575 -8.672 1.00 0.00 C ATOM 245 CD2 LEU A 29 -9.044 -5.271 -6.840 1.00 0.00 C ATOM 0 H LEU A 29 -4.811 -6.767 -4.906 1.00 0.00 H new ATOM 0 HA LEU A 29 -5.403 -4.251 -5.718 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.926 -6.416 -6.874 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -7.276 -6.650 -5.782 1.00 0.00 H new ATOM 0 HG LEU A 29 -7.325 -4.057 -7.180 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -8.031 -5.011 -9.337 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -6.338 -5.410 -8.959 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -7.610 -6.637 -8.749 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.675 -4.711 -7.530 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -9.318 -6.326 -6.872 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -9.186 -4.890 -5.829 1.00 0.00 H new ATOM 257 N ALA A 30 -7.469 -5.143 -3.308 1.00 0.00 N ATOM 258 CA ALA A 30 -8.445 -4.630 -2.351 1.00 0.00 C ATOM 259 C ALA A 30 -7.902 -3.410 -1.605 1.00 0.00 C ATOM 260 O ALA A 30 -8.582 -2.386 -1.499 1.00 0.00 O ATOM 261 CB ALA A 30 -8.841 -5.722 -1.366 1.00 0.00 C ATOM 0 H ALA A 30 -7.188 -6.110 -3.145 1.00 0.00 H new ATOM 0 HA ALA A 30 -9.329 -4.316 -2.906 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -9.569 -5.327 -0.658 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -9.280 -6.559 -1.908 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -7.958 -6.063 -0.826 1.00 0.00 H new ATOM 267 N LEU A 31 -6.666 -3.515 -1.109 1.00 0.00 N ATOM 268 CA LEU A 31 -6.034 -2.409 -0.390 1.00 0.00 C ATOM 269 C LEU A 31 -5.757 -1.245 -1.336 1.00 0.00 C ATOM 270 O LEU A 31 -6.084 -0.097 -1.033 1.00 0.00 O ATOM 271 CB LEU A 31 -4.736 -2.878 0.277 1.00 0.00 C ATOM 272 CG LEU A 31 -4.285 -2.071 1.500 1.00 0.00 C ATOM 273 CD1 LEU A 31 -4.007 -0.625 1.123 1.00 0.00 C ATOM 274 CD2 LEU A 31 -5.331 -2.144 2.601 1.00 0.00 C ATOM 0 H LEU A 31 -6.087 -4.351 -1.192 1.00 0.00 H new ATOM 0 HA LEU A 31 -6.718 -2.066 0.386 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.859 -3.919 0.577 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -3.938 -2.853 -0.466 1.00 0.00 H new ATOM 0 HG LEU A 31 -3.359 -2.508 1.873 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.689 -0.073 2.007 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.219 -0.590 0.371 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -4.914 -0.173 0.720 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -4.995 -1.566 3.461 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.273 -1.736 2.235 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -5.476 -3.183 2.897 1.00 0.00 H new ATOM 286 N VAL A 32 -5.170 -1.553 -2.494 1.00 0.00 N ATOM 287 CA VAL A 32 -4.868 -0.529 -3.497 1.00 0.00 C ATOM 288 C VAL A 32 -6.137 0.229 -3.886 1.00 0.00 C ATOM 289 O VAL A 32 -6.190 1.459 -3.795 1.00 0.00 O ATOM 290 CB VAL A 32 -4.227 -1.141 -4.764 1.00 0.00 C ATOM 291 CG1 VAL A 32 -3.767 -0.047 -5.718 1.00 0.00 C ATOM 292 CG2 VAL A 32 -3.060 -2.048 -4.396 1.00 0.00 C ATOM 0 H VAL A 32 -4.895 -2.499 -2.760 1.00 0.00 H new ATOM 0 HA VAL A 32 -4.152 0.160 -3.049 1.00 0.00 H new ATOM 0 HB VAL A 32 -4.984 -1.742 -5.267 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -3.319 -0.500 -6.602 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.622 0.560 -6.015 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -3.030 0.583 -5.221 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -2.625 -2.467 -5.303 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -2.304 -1.470 -3.864 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -3.415 -2.856 -3.757 1.00 0.00 H new ATOM 302 N VAL A 33 -7.163 -0.517 -4.300 1.00 0.00 N ATOM 303 CA VAL A 33 -8.445 0.071 -4.686 1.00 0.00 C ATOM 304 C VAL A 33 -9.019 0.916 -3.550 1.00 0.00 C ATOM 305 O VAL A 33 -9.319 2.097 -3.742 1.00 0.00 O ATOM 306 CB VAL A 33 -9.465 -1.019 -5.094 1.00 0.00 C ATOM 307 CG1 VAL A 33 -10.884 -0.466 -5.115 1.00 0.00 C ATOM 308 CG2 VAL A 33 -9.105 -1.606 -6.450 1.00 0.00 C ATOM 0 H VAL A 33 -7.129 -1.534 -4.376 1.00 0.00 H new ATOM 0 HA VAL A 33 -8.262 0.712 -5.548 1.00 0.00 H new ATOM 0 HB VAL A 33 -9.423 -1.812 -4.347 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -11.578 -1.255 -5.405 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -11.146 -0.099 -4.123 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -10.945 0.352 -5.832 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -9.833 -2.371 -6.720 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -9.112 -0.817 -7.202 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -8.112 -2.052 -6.401 1.00 0.00 H new ATOM 318 N LEU A 34 -9.161 0.312 -2.368 1.00 0.00 N ATOM 319 CA LEU A 34 -9.692 1.019 -1.202 1.00 0.00 C ATOM 320 C LEU A 34 -8.908 2.306 -0.944 1.00 0.00 C ATOM 321 O LEU A 34 -9.496 3.383 -0.818 1.00 0.00 O ATOM 322 CB LEU A 34 -9.651 0.117 0.039 1.00 0.00 C ATOM 323 CG LEU A 34 -11.009 -0.428 0.493 1.00 0.00 C ATOM 324 CD1 LEU A 34 -11.568 -1.398 -0.534 1.00 0.00 C ATOM 325 CD2 LEU A 34 -10.883 -1.104 1.848 1.00 0.00 C ATOM 0 H LEU A 34 -8.916 -0.663 -2.194 1.00 0.00 H new ATOM 0 HA LEU A 34 -10.729 1.282 -1.410 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -8.989 -0.725 -0.165 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -9.209 0.678 0.862 1.00 0.00 H new ATOM 0 HG LEU A 34 -11.701 0.409 0.586 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -12.533 -1.774 -0.193 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -11.695 -0.885 -1.487 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -10.878 -2.232 -0.660 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -11.856 -1.486 2.156 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -10.175 -1.930 1.778 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -10.527 -0.382 2.583 1.00 0.00 H new ATOM 337 N ALA A 35 -7.580 2.189 -0.874 1.00 0.00 N ATOM 338 CA ALA A 35 -6.710 3.342 -0.638 1.00 0.00 C ATOM 339 C ALA A 35 -6.922 4.429 -1.696 1.00 0.00 C ATOM 340 O ALA A 35 -7.196 5.583 -1.362 1.00 0.00 O ATOM 341 CB ALA A 35 -5.252 2.905 -0.607 1.00 0.00 C ATOM 0 H ALA A 35 -7.083 1.304 -0.978 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.972 3.767 0.331 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -4.616 3.772 -0.431 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -5.107 2.180 0.193 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.988 2.450 -1.562 1.00 0.00 H new ATOM 347 N ILE A 36 -6.797 4.053 -2.970 1.00 0.00 N ATOM 348 CA ILE A 36 -6.982 5.001 -4.072 1.00 0.00 C ATOM 349 C ILE A 36 -8.361 5.662 -4.008 1.00 0.00 C ATOM 350 O ILE A 36 -8.470 6.891 -4.027 1.00 0.00 O ATOM 351 CB ILE A 36 -6.807 4.315 -5.448 1.00 0.00 C ATOM 352 CG1 ILE A 36 -5.374 3.796 -5.616 1.00 0.00 C ATOM 353 CG2 ILE A 36 -7.161 5.274 -6.578 1.00 0.00 C ATOM 354 CD1 ILE A 36 -4.326 4.890 -5.656 1.00 0.00 C ATOM 0 H ILE A 36 -6.569 3.103 -3.264 1.00 0.00 H new ATOM 0 HA ILE A 36 -6.213 5.766 -3.961 1.00 0.00 H new ATOM 0 HB ILE A 36 -7.489 3.466 -5.492 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -5.145 3.117 -4.795 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -5.314 3.215 -6.536 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -7.031 4.771 -7.536 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -8.198 5.593 -6.473 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -6.508 6.145 -6.534 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -3.339 4.444 -5.777 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -4.528 5.557 -6.494 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -4.357 5.457 -4.726 1.00 0.00 H new ATOM 366 N VAL A 37 -9.409 4.838 -3.928 1.00 0.00 N ATOM 367 CA VAL A 37 -10.783 5.336 -3.859 1.00 0.00 C ATOM 368 C VAL A 37 -10.980 6.278 -2.669 1.00 0.00 C ATOM 369 O VAL A 37 -11.401 7.426 -2.842 1.00 0.00 O ATOM 370 CB VAL A 37 -11.796 4.169 -3.767 1.00 0.00 C ATOM 371 CG1 VAL A 37 -13.183 4.674 -3.393 1.00 0.00 C ATOM 372 CG2 VAL A 37 -11.849 3.406 -5.081 1.00 0.00 C ATOM 0 H VAL A 37 -9.331 3.821 -3.909 1.00 0.00 H new ATOM 0 HA VAL A 37 -10.965 5.893 -4.778 1.00 0.00 H new ATOM 0 HB VAL A 37 -11.458 3.493 -2.981 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -13.873 3.832 -3.336 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -13.139 5.174 -2.425 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -13.530 5.377 -4.150 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -12.566 2.589 -4.999 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -12.157 4.080 -5.881 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -10.862 3.001 -5.307 1.00 0.00 H new ATOM 382 N VAL A 38 -10.674 5.789 -1.464 1.00 0.00 N ATOM 383 CA VAL A 38 -10.819 6.591 -0.246 1.00 0.00 C ATOM 384 C VAL A 38 -10.038 7.900 -0.354 1.00 0.00 C ATOM 385 O VAL A 38 -10.584 8.976 -0.102 1.00 0.00 O ATOM 386 CB VAL A 38 -10.349 5.810 1.004 1.00 0.00 C ATOM 387 CG1 VAL A 38 -10.204 6.736 2.205 1.00 0.00 C ATOM 388 CG2 VAL A 38 -11.318 4.681 1.322 1.00 0.00 C ATOM 0 H VAL A 38 -10.325 4.844 -1.306 1.00 0.00 H new ATOM 0 HA VAL A 38 -11.880 6.818 -0.137 1.00 0.00 H new ATOM 0 HB VAL A 38 -9.371 5.381 0.785 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -9.873 6.161 3.070 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -9.470 7.510 1.981 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -11.165 7.200 2.425 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -10.972 4.142 2.204 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -12.308 5.095 1.515 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -11.369 3.996 0.475 1.00 0.00 H new ATOM 398 N GLN A 39 -8.763 7.802 -0.736 1.00 0.00 N ATOM 399 CA GLN A 39 -7.913 8.984 -0.883 1.00 0.00 C ATOM 400 C GLN A 39 -8.510 9.972 -1.884 1.00 0.00 C ATOM 401 O GLN A 39 -8.701 11.146 -1.564 1.00 0.00 O ATOM 402 CB GLN A 39 -6.509 8.574 -1.327 1.00 0.00 C ATOM 403 CG GLN A 39 -5.669 7.978 -0.206 1.00 0.00 C ATOM 404 CD GLN A 39 -4.211 7.828 -0.588 1.00 0.00 C ATOM 405 OE1 GLN A 39 -3.331 8.376 0.065 1.00 0.00 O ATOM 406 NE2 GLN A 39 -3.946 7.076 -1.646 1.00 0.00 N ATOM 0 H GLN A 39 -8.298 6.919 -0.948 1.00 0.00 H new ATOM 0 HA GLN A 39 -7.852 9.477 0.087 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -6.590 7.848 -2.136 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -5.995 9.446 -1.732 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -5.746 8.612 0.677 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -6.072 7.002 0.066 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -4.708 6.637 -2.163 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -2.980 6.936 -1.943 1.00 0.00 H new ATOM 415 N MET A 40 -8.811 9.489 -3.091 1.00 0.00 N ATOM 416 CA MET A 40 -9.396 10.331 -4.134 1.00 0.00 C ATOM 417 C MET A 40 -10.654 11.036 -3.622 1.00 0.00 C ATOM 418 O MET A 40 -10.763 12.262 -3.696 1.00 0.00 O ATOM 419 CB MET A 40 -9.728 9.492 -5.373 1.00 0.00 C ATOM 420 CG MET A 40 -8.518 9.171 -6.236 1.00 0.00 C ATOM 421 SD MET A 40 -8.952 8.900 -7.964 1.00 0.00 S ATOM 422 CE MET A 40 -8.160 10.308 -8.735 1.00 0.00 C ATOM 0 H MET A 40 -8.659 8.520 -3.369 1.00 0.00 H new ATOM 0 HA MET A 40 -8.664 11.090 -4.408 1.00 0.00 H new ATOM 0 HB2 MET A 40 -10.194 8.559 -5.055 1.00 0.00 H new ATOM 0 HB3 MET A 40 -10.462 10.026 -5.976 1.00 0.00 H new ATOM 0 HG2 MET A 40 -7.801 9.989 -6.169 1.00 0.00 H new ATOM 0 HG3 MET A 40 -8.023 8.282 -5.846 1.00 0.00 H new ATOM 0 HE1 MET A 40 -8.338 10.282 -9.810 1.00 0.00 H new ATOM 0 HE2 MET A 40 -8.571 11.229 -8.321 1.00 0.00 H new ATOM 0 HE3 MET A 40 -7.087 10.272 -8.544 1.00 0.00 H new ATOM 432 N ALA A 41 -11.596 10.252 -3.093 1.00 0.00 N ATOM 433 CA ALA A 41 -12.840 10.801 -2.557 1.00 0.00 C ATOM 434 C ALA A 41 -12.564 11.825 -1.455 1.00 0.00 C ATOM 435 O ALA A 41 -13.045 12.959 -1.518 1.00 0.00 O ATOM 436 CB ALA A 41 -13.728 9.675 -2.038 1.00 0.00 C ATOM 0 H ALA A 41 -11.520 9.237 -3.025 1.00 0.00 H new ATOM 0 HA ALA A 41 -13.362 11.317 -3.363 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -14.652 10.094 -1.641 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -13.961 8.990 -2.853 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -13.206 9.135 -1.248 1.00 0.00 H new ATOM 442 N VAL A 42 -11.783 11.421 -0.449 1.00 0.00 N ATOM 443 CA VAL A 42 -11.439 12.303 0.666 1.00 0.00 C ATOM 444 C VAL A 42 -10.802 13.604 0.172 1.00 0.00 C ATOM 445 O VAL A 42 -11.297 14.692 0.465 1.00 0.00 O ATOM 446 CB VAL A 42 -10.488 11.599 1.666 1.00 0.00 C ATOM 447 CG1 VAL A 42 -9.789 12.605 2.567 1.00 0.00 C ATOM 448 CG2 VAL A 42 -11.255 10.587 2.500 1.00 0.00 C ATOM 0 H VAL A 42 -11.377 10.487 -0.385 1.00 0.00 H new ATOM 0 HA VAL A 42 -12.369 12.546 1.180 1.00 0.00 H new ATOM 0 HB VAL A 42 -9.723 11.077 1.091 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -9.129 12.079 3.257 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -9.203 13.293 1.958 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -10.533 13.165 3.133 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -10.574 10.100 3.198 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -12.042 11.096 3.056 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -11.700 9.838 1.845 1.00 0.00 H new ATOM 458 N THR A 43 -9.706 13.486 -0.582 1.00 0.00 N ATOM 459 CA THR A 43 -9.008 14.658 -1.118 1.00 0.00 C ATOM 460 C THR A 43 -9.936 15.503 -1.996 1.00 0.00 C ATOM 461 O THR A 43 -9.931 16.729 -1.904 1.00 0.00 O ATOM 462 CB THR A 43 -7.765 14.229 -1.910 1.00 0.00 C ATOM 463 OG1 THR A 43 -6.703 13.901 -1.030 1.00 0.00 O ATOM 464 CG2 THR A 43 -7.251 15.287 -2.863 1.00 0.00 C ATOM 0 H THR A 43 -9.283 12.593 -0.835 1.00 0.00 H new ATOM 0 HA THR A 43 -8.691 15.272 -0.275 1.00 0.00 H new ATOM 0 HB THR A 43 -8.087 13.367 -2.495 1.00 0.00 H new ATOM 0 HG1 THR A 43 -5.919 13.628 -1.551 1.00 0.00 H new ATOM 0 HG21 THR A 43 -6.372 14.910 -3.386 1.00 0.00 H new ATOM 0 HG22 THR A 43 -8.027 15.532 -3.588 1.00 0.00 H new ATOM 0 HG23 THR A 43 -6.983 16.183 -2.302 1.00 0.00 H new ATOM 472 N MET A 44 -10.731 14.841 -2.841 1.00 0.00 N ATOM 473 CA MET A 44 -11.666 15.545 -3.726 1.00 0.00 C ATOM 474 C MET A 44 -12.710 16.322 -2.918 1.00 0.00 C ATOM 475 O MET A 44 -12.972 17.493 -3.195 1.00 0.00 O ATOM 476 CB MET A 44 -12.359 14.552 -4.666 1.00 0.00 C ATOM 477 CG MET A 44 -13.121 15.215 -5.802 1.00 0.00 C ATOM 478 SD MET A 44 -14.072 14.037 -6.779 1.00 0.00 S ATOM 479 CE MET A 44 -15.612 13.999 -5.864 1.00 0.00 C ATOM 0 H MET A 44 -10.747 13.825 -2.932 1.00 0.00 H new ATOM 0 HA MET A 44 -11.095 16.258 -4.321 1.00 0.00 H new ATOM 0 HB2 MET A 44 -11.610 13.880 -5.086 1.00 0.00 H new ATOM 0 HB3 MET A 44 -13.049 13.938 -4.087 1.00 0.00 H new ATOM 0 HG2 MET A 44 -13.794 15.968 -5.392 1.00 0.00 H new ATOM 0 HG3 MET A 44 -12.417 15.736 -6.451 1.00 0.00 H new ATOM 0 HE1 MET A 44 -16.306 13.311 -6.348 1.00 0.00 H new ATOM 0 HE2 MET A 44 -15.421 13.665 -4.844 1.00 0.00 H new ATOM 0 HE3 MET A 44 -16.047 14.998 -5.843 1.00 0.00 H new ATOM 489 N VAL A 45 -13.302 15.662 -1.920 1.00 0.00 N ATOM 490 CA VAL A 45 -14.317 16.289 -1.069 1.00 0.00 C ATOM 491 C VAL A 45 -13.709 17.376 -0.174 1.00 0.00 C ATOM 492 O VAL A 45 -14.319 18.427 0.034 1.00 0.00 O ATOM 493 CB VAL A 45 -15.034 15.239 -0.189 1.00 0.00 C ATOM 494 CG1 VAL A 45 -15.907 15.909 0.863 1.00 0.00 C ATOM 495 CG2 VAL A 45 -15.869 14.304 -1.051 1.00 0.00 C ATOM 0 H VAL A 45 -13.096 14.692 -1.681 1.00 0.00 H new ATOM 0 HA VAL A 45 -15.045 16.753 -1.735 1.00 0.00 H new ATOM 0 HB VAL A 45 -14.271 14.655 0.326 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -16.399 15.147 1.467 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -15.288 16.536 1.504 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -16.661 16.525 0.372 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -16.367 13.571 -0.416 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -16.617 14.881 -1.594 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -15.222 13.789 -1.761 1.00 0.00 H new ATOM 505 N LEU A 46 -12.514 17.115 0.355 1.00 0.00 N ATOM 506 CA LEU A 46 -11.833 18.072 1.229 1.00 0.00 C ATOM 507 C LEU A 46 -11.495 19.363 0.478 1.00 0.00 C ATOM 508 O LEU A 46 -10.811 19.342 -0.550 1.00 0.00 O ATOM 509 CB LEU A 46 -10.555 17.449 1.804 1.00 0.00 C ATOM 510 CG LEU A 46 -10.136 17.972 3.179 1.00 0.00 C ATOM 511 CD1 LEU A 46 -9.121 17.037 3.815 1.00 0.00 C ATOM 512 CD2 LEU A 46 -9.566 19.378 3.068 1.00 0.00 C ATOM 0 H LEU A 46 -11.997 16.250 0.194 1.00 0.00 H new ATOM 0 HA LEU A 46 -12.509 18.321 2.047 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -10.694 16.370 1.871 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -9.738 17.622 1.103 1.00 0.00 H new ATOM 0 HG LEU A 46 -11.020 18.010 3.815 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -8.833 17.423 4.793 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -9.561 16.047 3.931 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -8.239 16.969 3.178 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -9.274 19.731 4.057 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -8.694 19.366 2.415 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -10.321 20.045 2.653 1.00 0.00 H new ATOM 698 N SER A 58 4.427 16.236 -4.093 1.00 0.00 N ATOM 699 CA SER A 58 3.962 14.900 -4.491 1.00 0.00 C ATOM 700 C SER A 58 5.117 13.899 -4.559 1.00 0.00 C ATOM 701 O SER A 58 5.040 12.818 -3.973 1.00 0.00 O ATOM 702 CB SER A 58 3.251 14.962 -5.847 1.00 0.00 C ATOM 703 OG SER A 58 2.464 13.801 -6.066 1.00 0.00 O ATOM 0 HA SER A 58 3.260 14.559 -3.730 1.00 0.00 H new ATOM 0 HB2 SER A 58 2.617 15.848 -5.888 1.00 0.00 H new ATOM 0 HB3 SER A 58 3.989 15.060 -6.643 1.00 0.00 H new ATOM 0 HG SER A 58 2.020 13.866 -6.937 1.00 0.00 H new ATOM 709 N ILE A 59 6.180 14.264 -5.278 1.00 0.00 N ATOM 710 CA ILE A 59 7.357 13.398 -5.429 1.00 0.00 C ATOM 711 C ILE A 59 7.818 12.819 -4.087 1.00 0.00 C ATOM 712 O ILE A 59 8.282 11.676 -4.025 1.00 0.00 O ATOM 713 CB ILE A 59 8.544 14.139 -6.098 1.00 0.00 C ATOM 714 CG1 ILE A 59 9.022 15.324 -5.240 1.00 0.00 C ATOM 715 CG2 ILE A 59 8.166 14.602 -7.500 1.00 0.00 C ATOM 716 CD1 ILE A 59 8.138 16.552 -5.321 1.00 0.00 C ATOM 0 H ILE A 59 6.253 15.156 -5.767 1.00 0.00 H new ATOM 0 HA ILE A 59 7.043 12.580 -6.078 1.00 0.00 H new ATOM 0 HB ILE A 59 9.373 13.436 -6.179 1.00 0.00 H new ATOM 0 HG12 ILE A 59 9.083 15.003 -4.200 1.00 0.00 H new ATOM 0 HG13 ILE A 59 10.031 15.597 -5.549 1.00 0.00 H new ATOM 0 HG21 ILE A 59 9.012 15.120 -7.953 1.00 0.00 H new ATOM 0 HG22 ILE A 59 7.901 13.738 -8.109 1.00 0.00 H new ATOM 0 HG23 ILE A 59 7.315 15.280 -7.442 1.00 0.00 H new ATOM 0 HD11 ILE A 59 8.548 17.338 -4.687 1.00 0.00 H new ATOM 0 HD12 ILE A 59 8.096 16.903 -6.352 1.00 0.00 H new ATOM 0 HD13 ILE A 59 7.133 16.300 -4.983 1.00 0.00 H new ATOM 728 N PHE A 60 7.675 13.607 -3.014 1.00 0.00 N ATOM 729 CA PHE A 60 8.067 13.173 -1.671 1.00 0.00 C ATOM 730 C PHE A 60 7.448 11.819 -1.314 1.00 0.00 C ATOM 731 O PHE A 60 8.055 11.031 -0.585 1.00 0.00 O ATOM 732 CB PHE A 60 7.665 14.225 -0.630 1.00 0.00 C ATOM 733 CG PHE A 60 8.767 14.581 0.328 1.00 0.00 C ATOM 734 CD1 PHE A 60 9.943 15.153 -0.131 1.00 0.00 C ATOM 735 CD2 PHE A 60 8.628 14.343 1.687 1.00 0.00 C ATOM 736 CE1 PHE A 60 10.959 15.482 0.747 1.00 0.00 C ATOM 737 CE2 PHE A 60 9.640 14.669 2.569 1.00 0.00 C ATOM 738 CZ PHE A 60 10.807 15.239 2.098 1.00 0.00 C ATOM 0 H PHE A 60 7.289 14.551 -3.052 1.00 0.00 H new ATOM 0 HA PHE A 60 9.151 13.059 -1.665 1.00 0.00 H new ATOM 0 HB2 PHE A 60 7.339 15.128 -1.146 1.00 0.00 H new ATOM 0 HB3 PHE A 60 6.810 13.855 -0.064 1.00 0.00 H new ATOM 0 HD1 PHE A 60 10.067 15.344 -1.187 1.00 0.00 H new ATOM 0 HD2 PHE A 60 7.718 13.897 2.060 1.00 0.00 H new ATOM 0 HE1 PHE A 60 11.870 15.928 0.377 1.00 0.00 H new ATOM 0 HE2 PHE A 60 9.519 14.479 3.625 1.00 0.00 H new ATOM 0 HZ PHE A 60 11.600 15.494 2.786 1.00 0.00 H new ATOM 748 N PHE A 61 6.245 11.549 -1.839 1.00 0.00 N ATOM 749 CA PHE A 61 5.557 10.280 -1.578 1.00 0.00 C ATOM 750 C PHE A 61 6.498 9.090 -1.771 1.00 0.00 C ATOM 751 O PHE A 61 6.418 8.109 -1.032 1.00 0.00 O ATOM 752 CB PHE A 61 4.332 10.135 -2.488 1.00 0.00 C ATOM 753 CG PHE A 61 3.143 9.534 -1.794 1.00 0.00 C ATOM 754 CD1 PHE A 61 2.277 10.332 -1.064 1.00 0.00 C ATOM 755 CD2 PHE A 61 2.893 8.173 -1.866 1.00 0.00 C ATOM 756 CE1 PHE A 61 1.183 9.785 -0.421 1.00 0.00 C ATOM 757 CE2 PHE A 61 1.802 7.618 -1.225 1.00 0.00 C ATOM 758 CZ PHE A 61 0.945 8.426 -0.501 1.00 0.00 C ATOM 0 H PHE A 61 5.731 12.190 -2.444 1.00 0.00 H new ATOM 0 HA PHE A 61 5.227 10.289 -0.539 1.00 0.00 H new ATOM 0 HB2 PHE A 61 4.059 11.116 -2.877 1.00 0.00 H new ATOM 0 HB3 PHE A 61 4.596 9.515 -3.344 1.00 0.00 H new ATOM 0 HD1 PHE A 61 2.459 11.394 -0.997 1.00 0.00 H new ATOM 0 HD2 PHE A 61 3.560 7.538 -2.430 1.00 0.00 H new ATOM 0 HE1 PHE A 61 0.515 10.419 0.143 1.00 0.00 H new ATOM 0 HE2 PHE A 61 1.619 6.556 -1.289 1.00 0.00 H new ATOM 0 HZ PHE A 61 0.091 7.996 0.001 1.00 0.00 H new ATOM 768 N GLY A 62 7.398 9.189 -2.757 1.00 0.00 N ATOM 769 CA GLY A 62 8.355 8.119 -3.017 1.00 0.00 C ATOM 770 C GLY A 62 9.006 7.587 -1.751 1.00 0.00 C ATOM 771 O GLY A 62 9.189 6.381 -1.609 1.00 0.00 O ATOM 0 H GLY A 62 7.480 9.993 -3.380 1.00 0.00 H new ATOM 0 HA2 GLY A 62 7.848 7.302 -3.530 1.00 0.00 H new ATOM 0 HA3 GLY A 62 9.129 8.487 -3.691 1.00 0.00 H new ATOM 775 N LEU A 63 9.342 8.485 -0.821 1.00 0.00 N ATOM 776 CA LEU A 63 9.963 8.091 0.447 1.00 0.00 C ATOM 777 C LEU A 63 9.104 7.058 1.185 1.00 0.00 C ATOM 778 O LEU A 63 9.626 6.083 1.745 1.00 0.00 O ATOM 779 CB LEU A 63 10.180 9.321 1.337 1.00 0.00 C ATOM 780 CG LEU A 63 11.642 9.672 1.612 1.00 0.00 C ATOM 781 CD1 LEU A 63 11.771 11.132 2.016 1.00 0.00 C ATOM 782 CD2 LEU A 63 12.212 8.767 2.693 1.00 0.00 C ATOM 0 H LEU A 63 9.195 9.489 -0.922 1.00 0.00 H new ATOM 0 HA LEU A 63 10.928 7.637 0.222 1.00 0.00 H new ATOM 0 HB2 LEU A 63 9.698 10.179 0.868 1.00 0.00 H new ATOM 0 HB3 LEU A 63 9.677 9.154 2.290 1.00 0.00 H new ATOM 0 HG LEU A 63 12.213 9.516 0.697 1.00 0.00 H new ATOM 0 HD11 LEU A 63 12.818 11.365 2.208 1.00 0.00 H new ATOM 0 HD12 LEU A 63 11.400 11.766 1.211 1.00 0.00 H new ATOM 0 HD13 LEU A 63 11.188 11.313 2.919 1.00 0.00 H new ATOM 0 HD21 LEU A 63 13.254 9.031 2.876 1.00 0.00 H new ATOM 0 HD22 LEU A 63 11.639 8.892 3.612 1.00 0.00 H new ATOM 0 HD23 LEU A 63 12.153 7.729 2.367 1.00 0.00 H new ATOM 794 N LEU A 64 7.783 7.270 1.165 1.00 0.00 N ATOM 795 CA LEU A 64 6.843 6.357 1.816 1.00 0.00 C ATOM 796 C LEU A 64 7.003 4.927 1.299 1.00 0.00 C ATOM 797 O LEU A 64 6.673 3.972 2.003 1.00 0.00 O ATOM 798 CB LEU A 64 5.400 6.832 1.604 1.00 0.00 C ATOM 799 CG LEU A 64 4.824 7.693 2.731 1.00 0.00 C ATOM 800 CD1 LEU A 64 3.491 8.291 2.316 1.00 0.00 C ATOM 801 CD2 LEU A 64 4.666 6.878 4.005 1.00 0.00 C ATOM 0 H LEU A 64 7.343 8.067 0.704 1.00 0.00 H new ATOM 0 HA LEU A 64 7.067 6.359 2.883 1.00 0.00 H new ATOM 0 HB2 LEU A 64 5.355 7.400 0.675 1.00 0.00 H new ATOM 0 HB3 LEU A 64 4.762 5.958 1.474 1.00 0.00 H new ATOM 0 HG LEU A 64 5.522 8.506 2.929 1.00 0.00 H new ATOM 0 HD11 LEU A 64 3.096 8.900 3.129 1.00 0.00 H new ATOM 0 HD12 LEU A 64 3.631 8.913 1.432 1.00 0.00 H new ATOM 0 HD13 LEU A 64 2.788 7.490 2.088 1.00 0.00 H new ATOM 0 HD21 LEU A 64 4.255 7.510 4.793 1.00 0.00 H new ATOM 0 HD22 LEU A 64 3.991 6.042 3.821 1.00 0.00 H new ATOM 0 HD23 LEU A 64 5.639 6.497 4.316 1.00 0.00 H new ATOM 813 N ILE A 65 7.524 4.780 0.074 1.00 0.00 N ATOM 814 CA ILE A 65 7.737 3.459 -0.516 1.00 0.00 C ATOM 815 C ILE A 65 8.535 2.551 0.424 1.00 0.00 C ATOM 816 O ILE A 65 8.319 1.340 0.450 1.00 0.00 O ATOM 817 CB ILE A 65 8.457 3.554 -1.886 1.00 0.00 C ATOM 818 CG1 ILE A 65 8.017 2.409 -2.799 1.00 0.00 C ATOM 819 CG2 ILE A 65 9.971 3.544 -1.719 1.00 0.00 C ATOM 820 CD1 ILE A 65 6.888 2.779 -3.735 1.00 0.00 C ATOM 0 H ILE A 65 7.804 5.558 -0.523 1.00 0.00 H new ATOM 0 HA ILE A 65 6.751 3.023 -0.673 1.00 0.00 H new ATOM 0 HB ILE A 65 8.176 4.502 -2.346 1.00 0.00 H new ATOM 0 HG12 ILE A 65 8.872 2.077 -3.388 1.00 0.00 H new ATOM 0 HG13 ILE A 65 7.706 1.565 -2.184 1.00 0.00 H new ATOM 0 HG21 ILE A 65 10.445 3.612 -2.698 1.00 0.00 H new ATOM 0 HG22 ILE A 65 10.275 4.394 -1.109 1.00 0.00 H new ATOM 0 HG23 ILE A 65 10.277 2.619 -1.231 1.00 0.00 H new ATOM 0 HD11 ILE A 65 6.630 1.918 -4.351 1.00 0.00 H new ATOM 0 HD12 ILE A 65 6.018 3.083 -3.153 1.00 0.00 H new ATOM 0 HD13 ILE A 65 7.202 3.603 -4.376 1.00 0.00 H new ATOM 832 N THR A 66 9.449 3.144 1.204 1.00 0.00 N ATOM 833 CA THR A 66 10.266 2.375 2.149 1.00 0.00 C ATOM 834 C THR A 66 9.384 1.708 3.210 1.00 0.00 C ATOM 835 O THR A 66 9.264 0.477 3.236 1.00 0.00 O ATOM 836 CB THR A 66 11.337 3.256 2.813 1.00 0.00 C ATOM 837 OG1 THR A 66 11.575 4.434 2.060 1.00 0.00 O ATOM 838 CG2 THR A 66 12.665 2.554 2.972 1.00 0.00 C ATOM 0 H THR A 66 9.639 4.146 1.199 1.00 0.00 H new ATOM 0 HA THR A 66 10.779 1.596 1.584 1.00 0.00 H new ATOM 0 HB THR A 66 10.935 3.494 3.798 1.00 0.00 H new ATOM 0 HG1 THR A 66 10.882 5.097 2.262 1.00 0.00 H new ATOM 0 HG21 THR A 66 13.378 3.228 3.446 1.00 0.00 H new ATOM 0 HG22 THR A 66 12.536 1.667 3.592 1.00 0.00 H new ATOM 0 HG23 THR A 66 13.041 2.260 1.992 1.00 0.00 H new ATOM 846 N PRO A 67 8.725 2.501 4.090 1.00 0.00 N ATOM 847 CA PRO A 67 7.838 1.950 5.122 1.00 0.00 C ATOM 848 C PRO A 67 6.689 1.157 4.501 1.00 0.00 C ATOM 849 O PRO A 67 6.309 0.096 5.006 1.00 0.00 O ATOM 850 CB PRO A 67 7.312 3.190 5.858 1.00 0.00 C ATOM 851 CG PRO A 67 7.529 4.322 4.915 1.00 0.00 C ATOM 852 CD PRO A 67 8.765 3.975 4.135 1.00 0.00 C ATOM 0 HA PRO A 67 8.353 1.253 5.783 1.00 0.00 H new ATOM 0 HB2 PRO A 67 6.257 3.082 6.108 1.00 0.00 H new ATOM 0 HB3 PRO A 67 7.847 3.349 6.794 1.00 0.00 H new ATOM 0 HG2 PRO A 67 6.672 4.449 4.253 1.00 0.00 H new ATOM 0 HG3 PRO A 67 7.658 5.261 5.454 1.00 0.00 H new ATOM 0 HD2 PRO A 67 8.747 4.410 3.136 1.00 0.00 H new ATOM 0 HD3 PRO A 67 9.668 4.340 4.625 1.00 0.00 H new ATOM 860 N TRP A 68 6.156 1.672 3.386 1.00 0.00 N ATOM 861 CA TRP A 68 5.069 1.011 2.672 1.00 0.00 C ATOM 862 C TRP A 68 5.492 -0.390 2.248 1.00 0.00 C ATOM 863 O TRP A 68 4.851 -1.369 2.606 1.00 0.00 O ATOM 864 CB TRP A 68 4.664 1.819 1.436 1.00 0.00 C ATOM 865 CG TRP A 68 3.534 2.769 1.681 1.00 0.00 C ATOM 866 CD1 TRP A 68 3.589 3.949 2.361 1.00 0.00 C ATOM 867 CD2 TRP A 68 2.180 2.618 1.244 1.00 0.00 C ATOM 868 NE1 TRP A 68 2.352 4.548 2.368 1.00 0.00 N ATOM 869 CE2 TRP A 68 1.470 3.748 1.691 1.00 0.00 C ATOM 870 CE3 TRP A 68 1.499 1.637 0.516 1.00 0.00 C ATOM 871 CZ2 TRP A 68 0.113 3.923 1.433 1.00 0.00 C ATOM 872 CZ3 TRP A 68 0.152 1.812 0.262 1.00 0.00 C ATOM 873 CH2 TRP A 68 -0.528 2.949 0.718 1.00 0.00 C ATOM 0 H TRP A 68 6.464 2.547 2.962 1.00 0.00 H new ATOM 0 HA TRP A 68 4.214 0.942 3.344 1.00 0.00 H new ATOM 0 HB2 TRP A 68 5.528 2.380 1.081 1.00 0.00 H new ATOM 0 HB3 TRP A 68 4.382 1.131 0.639 1.00 0.00 H new ATOM 0 HD1 TRP A 68 4.475 4.354 2.826 1.00 0.00 H new ATOM 0 HE1 TRP A 68 2.128 5.442 2.806 1.00 0.00 H new ATOM 0 HE3 TRP A 68 2.016 0.759 0.159 1.00 0.00 H new ATOM 0 HZ2 TRP A 68 -0.415 4.797 1.785 1.00 0.00 H new ATOM 0 HZ3 TRP A 68 -0.385 1.060 -0.297 1.00 0.00 H new ATOM 0 HH2 TRP A 68 -1.580 3.059 0.500 1.00 0.00 H new ATOM 884 N ALA A 69 6.586 -0.473 1.490 1.00 0.00 N ATOM 885 CA ALA A 69 7.099 -1.757 1.025 1.00 0.00 C ATOM 886 C ALA A 69 7.314 -2.721 2.190 1.00 0.00 C ATOM 887 O ALA A 69 6.827 -3.849 2.160 1.00 0.00 O ATOM 888 CB ALA A 69 8.396 -1.560 0.250 1.00 0.00 C ATOM 0 H ALA A 69 7.131 0.334 1.187 1.00 0.00 H new ATOM 0 HA ALA A 69 6.356 -2.196 0.360 1.00 0.00 H new ATOM 0 HB1 ALA A 69 8.767 -2.527 -0.091 1.00 0.00 H new ATOM 0 HB2 ALA A 69 8.211 -0.918 -0.611 1.00 0.00 H new ATOM 0 HB3 ALA A 69 9.139 -1.094 0.897 1.00 0.00 H new ATOM 894 N VAL A 70 8.041 -2.273 3.214 1.00 0.00 N ATOM 895 CA VAL A 70 8.320 -3.109 4.386 1.00 0.00 C ATOM 896 C VAL A 70 7.034 -3.656 5.023 1.00 0.00 C ATOM 897 O VAL A 70 6.852 -4.876 5.122 1.00 0.00 O ATOM 898 CB VAL A 70 9.126 -2.332 5.453 1.00 0.00 C ATOM 899 CG1 VAL A 70 9.260 -3.146 6.733 1.00 0.00 C ATOM 900 CG2 VAL A 70 10.500 -1.957 4.919 1.00 0.00 C ATOM 0 H VAL A 70 8.447 -1.338 3.257 1.00 0.00 H new ATOM 0 HA VAL A 70 8.914 -3.950 4.028 1.00 0.00 H new ATOM 0 HB VAL A 70 8.582 -1.417 5.685 1.00 0.00 H new ATOM 0 HG11 VAL A 70 9.831 -2.578 7.467 1.00 0.00 H new ATOM 0 HG12 VAL A 70 8.269 -3.362 7.132 1.00 0.00 H new ATOM 0 HG13 VAL A 70 9.776 -4.081 6.517 1.00 0.00 H new ATOM 0 HG21 VAL A 70 11.051 -1.411 5.685 1.00 0.00 H new ATOM 0 HG22 VAL A 70 11.047 -2.862 4.654 1.00 0.00 H new ATOM 0 HG23 VAL A 70 10.388 -1.329 4.035 1.00 0.00 H new ATOM 910 N TYR A 71 6.154 -2.753 5.458 1.00 0.00 N ATOM 911 CA TYR A 71 4.893 -3.145 6.098 1.00 0.00 C ATOM 912 C TYR A 71 3.988 -3.918 5.136 1.00 0.00 C ATOM 913 O TYR A 71 3.566 -5.038 5.433 1.00 0.00 O ATOM 914 CB TYR A 71 4.162 -1.905 6.624 1.00 0.00 C ATOM 915 CG TYR A 71 4.661 -1.425 7.968 1.00 0.00 C ATOM 916 CD1 TYR A 71 5.892 -0.791 8.090 1.00 0.00 C ATOM 917 CD2 TYR A 71 3.899 -1.603 9.117 1.00 0.00 C ATOM 918 CE1 TYR A 71 6.348 -0.347 9.316 1.00 0.00 C ATOM 919 CE2 TYR A 71 4.350 -1.162 10.347 1.00 0.00 C ATOM 920 CZ TYR A 71 5.575 -0.536 10.441 1.00 0.00 C ATOM 921 OH TYR A 71 6.026 -0.096 11.663 1.00 0.00 O ATOM 0 H TYR A 71 6.289 -1.745 5.380 1.00 0.00 H new ATOM 0 HA TYR A 71 5.134 -3.805 6.931 1.00 0.00 H new ATOM 0 HB2 TYR A 71 4.267 -1.098 5.899 1.00 0.00 H new ATOM 0 HB3 TYR A 71 3.098 -2.128 6.701 1.00 0.00 H new ATOM 0 HD1 TYR A 71 6.502 -0.643 7.211 1.00 0.00 H new ATOM 0 HD2 TYR A 71 2.939 -2.094 9.048 1.00 0.00 H new ATOM 0 HE1 TYR A 71 7.306 0.146 9.392 1.00 0.00 H new ATOM 0 HE2 TYR A 71 3.746 -1.307 11.230 1.00 0.00 H new ATOM 0 HH TYR A 71 5.361 -0.306 12.352 1.00 0.00 H new ATOM 931 N PHE A 72 3.695 -3.308 3.987 1.00 0.00 N ATOM 932 CA PHE A 72 2.839 -3.922 2.972 1.00 0.00 C ATOM 933 C PHE A 72 3.347 -5.309 2.581 1.00 0.00 C ATOM 934 O PHE A 72 2.597 -6.278 2.624 1.00 0.00 O ATOM 935 CB PHE A 72 2.752 -3.023 1.732 1.00 0.00 C ATOM 936 CG PHE A 72 1.465 -3.162 0.969 1.00 0.00 C ATOM 937 CD1 PHE A 72 0.369 -2.375 1.284 1.00 0.00 C ATOM 938 CD2 PHE A 72 1.352 -4.079 -0.064 1.00 0.00 C ATOM 939 CE1 PHE A 72 -0.815 -2.498 0.583 1.00 0.00 C ATOM 940 CE2 PHE A 72 0.169 -4.207 -0.769 1.00 0.00 C ATOM 941 CZ PHE A 72 -0.916 -3.416 -0.443 1.00 0.00 C ATOM 0 H PHE A 72 4.041 -2.382 3.735 1.00 0.00 H new ATOM 0 HA PHE A 72 1.843 -4.035 3.400 1.00 0.00 H new ATOM 0 HB2 PHE A 72 2.870 -1.984 2.039 1.00 0.00 H new ATOM 0 HB3 PHE A 72 3.584 -3.256 1.067 1.00 0.00 H new ATOM 0 HD1 PHE A 72 0.441 -1.657 2.087 1.00 0.00 H new ATOM 0 HD2 PHE A 72 2.197 -4.700 -0.321 1.00 0.00 H new ATOM 0 HE1 PHE A 72 -1.661 -1.877 0.837 1.00 0.00 H new ATOM 0 HE2 PHE A 72 0.093 -4.924 -1.573 1.00 0.00 H new ATOM 0 HZ PHE A 72 -1.842 -3.516 -0.990 1.00 0.00 H new ATOM 951 N LEU A 73 4.623 -5.400 2.204 1.00 0.00 N ATOM 952 CA LEU A 73 5.215 -6.679 1.814 1.00 0.00 C ATOM 953 C LEU A 73 5.076 -7.708 2.936 1.00 0.00 C ATOM 954 O LEU A 73 4.510 -8.782 2.731 1.00 0.00 O ATOM 955 CB LEU A 73 6.691 -6.493 1.446 1.00 0.00 C ATOM 956 CG LEU A 73 7.332 -7.663 0.695 1.00 0.00 C ATOM 957 CD1 LEU A 73 8.442 -7.162 -0.212 1.00 0.00 C ATOM 958 CD2 LEU A 73 7.872 -8.694 1.673 1.00 0.00 C ATOM 0 H LEU A 73 5.263 -4.607 2.161 1.00 0.00 H new ATOM 0 HA LEU A 73 4.678 -7.050 0.941 1.00 0.00 H new ATOM 0 HB2 LEU A 73 6.785 -5.595 0.835 1.00 0.00 H new ATOM 0 HB3 LEU A 73 7.257 -6.317 2.361 1.00 0.00 H new ATOM 0 HG LEU A 73 6.568 -8.139 0.081 1.00 0.00 H new ATOM 0 HD11 LEU A 73 8.889 -8.005 -0.740 1.00 0.00 H new ATOM 0 HD12 LEU A 73 8.031 -6.458 -0.935 1.00 0.00 H new ATOM 0 HD13 LEU A 73 9.204 -6.664 0.387 1.00 0.00 H new ATOM 0 HD21 LEU A 73 8.324 -9.518 1.121 1.00 0.00 H new ATOM 0 HD22 LEU A 73 8.623 -8.231 2.312 1.00 0.00 H new ATOM 0 HD23 LEU A 73 7.056 -9.074 2.288 1.00 0.00 H new ATOM 970 N SER A 74 5.590 -7.370 4.121 1.00 0.00 N ATOM 971 CA SER A 74 5.520 -8.268 5.278 1.00 0.00 C ATOM 972 C SER A 74 4.081 -8.697 5.564 1.00 0.00 C ATOM 973 O SER A 74 3.789 -9.889 5.661 1.00 0.00 O ATOM 974 CB SER A 74 6.113 -7.594 6.523 1.00 0.00 C ATOM 975 OG SER A 74 7.357 -6.974 6.232 1.00 0.00 O ATOM 0 H SER A 74 6.059 -6.483 4.305 1.00 0.00 H new ATOM 0 HA SER A 74 6.104 -9.156 5.037 1.00 0.00 H new ATOM 0 HB2 SER A 74 5.414 -6.850 6.904 1.00 0.00 H new ATOM 0 HB3 SER A 74 6.249 -8.335 7.310 1.00 0.00 H new ATOM 0 HG SER A 74 7.228 -6.006 6.145 1.00 0.00 H new ATOM 981 N VAL A 75 3.188 -7.715 5.699 1.00 0.00 N ATOM 982 CA VAL A 75 1.778 -7.986 5.980 1.00 0.00 C ATOM 983 C VAL A 75 1.125 -8.783 4.851 1.00 0.00 C ATOM 984 O VAL A 75 0.671 -9.900 5.067 1.00 0.00 O ATOM 985 CB VAL A 75 0.984 -6.681 6.222 1.00 0.00 C ATOM 986 CG1 VAL A 75 -0.516 -6.945 6.226 1.00 0.00 C ATOM 987 CG2 VAL A 75 1.413 -6.032 7.529 1.00 0.00 C ATOM 0 H VAL A 75 3.417 -6.724 5.618 1.00 0.00 H new ATOM 0 HA VAL A 75 1.751 -8.583 6.891 1.00 0.00 H new ATOM 0 HB VAL A 75 1.204 -5.996 5.403 1.00 0.00 H new ATOM 0 HG11 VAL A 75 -1.049 -6.010 6.398 1.00 0.00 H new ATOM 0 HG12 VAL A 75 -0.815 -7.361 5.264 1.00 0.00 H new ATOM 0 HG13 VAL A 75 -0.759 -7.653 7.019 1.00 0.00 H new ATOM 0 HG21 VAL A 75 0.844 -5.115 7.684 1.00 0.00 H new ATOM 0 HG22 VAL A 75 1.226 -6.719 8.355 1.00 0.00 H new ATOM 0 HG23 VAL A 75 2.476 -5.797 7.487 1.00 0.00 H new ATOM 997 N VAL A 76 1.082 -8.203 3.650 1.00 0.00 N ATOM 998 CA VAL A 76 0.480 -8.866 2.491 1.00 0.00 C ATOM 999 C VAL A 76 1.030 -10.282 2.313 1.00 0.00 C ATOM 1000 O VAL A 76 0.257 -11.233 2.177 1.00 0.00 O ATOM 1001 CB VAL A 76 0.689 -8.050 1.195 1.00 0.00 C ATOM 1002 CG1 VAL A 76 0.224 -8.828 -0.029 1.00 0.00 C ATOM 1003 CG2 VAL A 76 -0.043 -6.721 1.282 1.00 0.00 C ATOM 0 H VAL A 76 1.457 -7.275 3.454 1.00 0.00 H new ATOM 0 HA VAL A 76 -0.591 -8.931 2.684 1.00 0.00 H new ATOM 0 HB VAL A 76 1.757 -7.860 1.088 1.00 0.00 H new ATOM 0 HG11 VAL A 76 0.384 -8.227 -0.924 1.00 0.00 H new ATOM 0 HG12 VAL A 76 0.791 -9.755 -0.108 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -0.837 -9.059 0.068 1.00 0.00 H new ATOM 0 HG21 VAL A 76 0.114 -6.158 0.362 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -1.109 -6.901 1.420 1.00 0.00 H new ATOM 0 HG23 VAL A 76 0.340 -6.149 2.127 1.00 0.00 H new ATOM 1013 N VAL A 77 2.359 -10.429 2.341 1.00 0.00 N ATOM 1014 CA VAL A 77 2.976 -11.752 2.207 1.00 0.00 C ATOM 1015 C VAL A 77 2.449 -12.690 3.295 1.00 0.00 C ATOM 1016 O VAL A 77 2.077 -13.828 3.013 1.00 0.00 O ATOM 1017 CB VAL A 77 4.522 -11.679 2.281 1.00 0.00 C ATOM 1018 CG1 VAL A 77 5.120 -13.023 2.675 1.00 0.00 C ATOM 1019 CG2 VAL A 77 5.096 -11.217 0.951 1.00 0.00 C ATOM 0 H VAL A 77 3.020 -9.660 2.454 1.00 0.00 H new ATOM 0 HA VAL A 77 2.707 -12.141 1.225 1.00 0.00 H new ATOM 0 HB VAL A 77 4.786 -10.954 3.051 1.00 0.00 H new ATOM 0 HG11 VAL A 77 6.206 -12.939 2.718 1.00 0.00 H new ATOM 0 HG12 VAL A 77 4.739 -13.318 3.653 1.00 0.00 H new ATOM 0 HG13 VAL A 77 4.843 -13.775 1.936 1.00 0.00 H new ATOM 0 HG21 VAL A 77 6.183 -11.171 1.020 1.00 0.00 H new ATOM 0 HG22 VAL A 77 4.811 -11.920 0.168 1.00 0.00 H new ATOM 0 HG23 VAL A 77 4.706 -10.228 0.710 1.00 0.00 H new ATOM 1029 N GLU A 78 2.401 -12.192 4.530 1.00 0.00 N ATOM 1030 CA GLU A 78 1.898 -12.973 5.658 1.00 0.00 C ATOM 1031 C GLU A 78 0.425 -12.635 5.938 1.00 0.00 C ATOM 1032 O GLU A 78 0.005 -12.524 7.095 1.00 0.00 O ATOM 1033 CB GLU A 78 2.760 -12.709 6.900 1.00 0.00 C ATOM 1034 CG GLU A 78 3.676 -13.868 7.261 1.00 0.00 C ATOM 1035 CD GLU A 78 3.074 -14.786 8.301 1.00 0.00 C ATOM 1036 OE1 GLU A 78 3.245 -14.506 9.505 1.00 0.00 O ATOM 1037 OE2 GLU A 78 2.430 -15.783 7.912 1.00 0.00 O ATOM 0 H GLU A 78 2.705 -11.250 4.774 1.00 0.00 H new ATOM 0 HA GLU A 78 1.958 -14.032 5.407 1.00 0.00 H new ATOM 0 HB2 GLU A 78 3.364 -11.818 6.730 1.00 0.00 H new ATOM 0 HB3 GLU A 78 2.107 -12.495 7.746 1.00 0.00 H new ATOM 0 HG2 GLU A 78 3.900 -14.442 6.362 1.00 0.00 H new ATOM 0 HG3 GLU A 78 4.622 -13.475 7.633 1.00 0.00 H new ATOM 1044 N GLN A 79 -0.356 -12.467 4.866 1.00 0.00 N ATOM 1045 CA GLN A 79 -1.775 -12.133 4.984 1.00 0.00 C ATOM 1046 C GLN A 79 -2.645 -13.112 4.189 1.00 0.00 C ATOM 1047 O GLN A 79 -2.246 -13.586 3.125 1.00 0.00 O ATOM 1048 CB GLN A 79 -2.017 -10.699 4.492 1.00 0.00 C ATOM 1049 CG GLN A 79 -3.463 -10.239 4.612 1.00 0.00 C ATOM 1050 CD GLN A 79 -3.651 -9.118 5.616 1.00 0.00 C ATOM 1051 OE1 GLN A 79 -4.355 -8.149 5.348 1.00 0.00 O ATOM 1052 NE2 GLN A 79 -3.034 -9.240 6.781 1.00 0.00 N ATOM 0 H GLN A 79 -0.026 -12.558 3.905 1.00 0.00 H new ATOM 0 HA GLN A 79 -2.055 -12.209 6.035 1.00 0.00 H new ATOM 0 HB2 GLN A 79 -1.382 -10.019 5.060 1.00 0.00 H new ATOM 0 HB3 GLN A 79 -1.709 -10.627 3.449 1.00 0.00 H new ATOM 0 HG2 GLN A 79 -3.814 -9.906 3.635 1.00 0.00 H new ATOM 0 HG3 GLN A 79 -4.084 -11.086 4.902 1.00 0.00 H new ATOM 0 HE21 GLN A 79 -2.457 -10.060 6.969 1.00 0.00 H new ATOM 0 HE22 GLN A 79 -3.136 -8.514 7.491 1.00 0.00 H new