USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 392 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 15 THR OG1 : rot 180:sc= 0.152 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 90:sc= 1.17 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 164 GLN : amide:sc= -1.12 X(o=-1.1,f=-1) USER MOD Single : A 175 MET CE :methyl -166:sc=-0.00129 (180deg=-0.232) USER MOD Single : A 179 MET CE :methyl -109:sc= -0.846 (180deg=-4.69!) USER MOD Single : A 180 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 237 N LEU A 14 0.534 -16.289 -7.482 1.00 0.00 N ATOM 238 CA LEU A 14 0.270 -15.298 -8.526 1.00 0.00 C ATOM 239 C LEU A 14 -1.019 -14.530 -8.224 1.00 0.00 C ATOM 240 O LEU A 14 -1.036 -13.296 -8.226 1.00 0.00 O ATOM 241 CB LEU A 14 0.175 -15.984 -9.894 1.00 0.00 C ATOM 242 CG LEU A 14 0.617 -15.128 -11.082 1.00 0.00 C ATOM 243 CD1 LEU A 14 2.110 -14.850 -11.017 1.00 0.00 C ATOM 244 CD2 LEU A 14 0.265 -15.816 -12.390 1.00 0.00 C ATOM 0 HA LEU A 14 1.096 -14.587 -8.547 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.782 -16.889 -9.872 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.857 -16.297 -10.055 1.00 0.00 H new ATOM 0 HG LEU A 14 0.088 -14.176 -11.034 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.404 -14.240 -11.871 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.341 -14.318 -10.094 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.657 -15.793 -11.039 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.586 -15.194 -13.226 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.769 -16.781 -12.441 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.813 -15.967 -12.443 1.00 0.00 H new ATOM 256 N THR A 15 -2.093 -15.272 -7.941 1.00 0.00 N ATOM 257 CA THR A 15 -3.392 -14.676 -7.616 1.00 0.00 C ATOM 258 C THR A 15 -3.265 -13.702 -6.446 1.00 0.00 C ATOM 259 O THR A 15 -3.716 -12.557 -6.524 1.00 0.00 O ATOM 260 CB THR A 15 -4.412 -15.772 -7.269 1.00 0.00 C ATOM 261 OG1 THR A 15 -3.760 -17.010 -6.989 1.00 0.00 O ATOM 262 CG2 THR A 15 -5.419 -16.017 -8.372 1.00 0.00 C ATOM 0 H THR A 15 -2.088 -16.292 -7.930 1.00 0.00 H new ATOM 0 HA THR A 15 -3.740 -14.128 -8.492 1.00 0.00 H new ATOM 0 HB THR A 15 -4.940 -15.405 -6.389 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.430 -17.690 -6.769 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.111 -16.802 -8.065 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.974 -15.100 -8.568 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.898 -16.326 -9.278 1.00 0.00 H new ATOM 270 N LEU A 16 -2.633 -14.166 -5.367 1.00 0.00 N ATOM 271 CA LEU A 16 -2.427 -13.343 -4.177 1.00 0.00 C ATOM 272 C LEU A 16 -1.623 -12.090 -4.518 1.00 0.00 C ATOM 273 O LEU A 16 -2.030 -10.979 -4.181 1.00 0.00 O ATOM 274 CB LEU A 16 -1.711 -14.152 -3.088 1.00 0.00 C ATOM 275 CG LEU A 16 -2.122 -13.821 -1.653 1.00 0.00 C ATOM 276 CD1 LEU A 16 -1.828 -12.366 -1.334 1.00 0.00 C ATOM 277 CD2 LEU A 16 -3.595 -14.124 -1.434 1.00 0.00 C ATOM 0 H LEU A 16 -2.254 -15.110 -5.294 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.403 -13.034 -3.802 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.894 -15.212 -3.266 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.637 -13.993 -3.187 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.537 -14.447 -0.979 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.128 -12.151 -0.308 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.760 -12.177 -1.447 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.384 -11.724 -2.017 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.868 -13.882 -0.407 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.195 -13.526 -2.119 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.780 -15.182 -1.618 1.00 0.00 H new ATOM 289 N ILE A 17 -0.491 -12.274 -5.205 1.00 0.00 N ATOM 290 CA ILE A 17 0.357 -11.151 -5.608 1.00 0.00 C ATOM 291 C ILE A 17 -0.452 -10.139 -6.419 1.00 0.00 C ATOM 292 O ILE A 17 -0.434 -8.944 -6.129 1.00 0.00 O ATOM 293 CB ILE A 17 1.583 -11.623 -6.427 1.00 0.00 C ATOM 294 CG1 ILE A 17 2.484 -12.518 -5.571 1.00 0.00 C ATOM 295 CG2 ILE A 17 2.373 -10.430 -6.950 1.00 0.00 C ATOM 296 CD1 ILE A 17 3.445 -13.361 -6.379 1.00 0.00 C ATOM 0 H ILE A 17 -0.143 -13.189 -5.492 1.00 0.00 H new ATOM 0 HA ILE A 17 0.724 -10.676 -4.698 1.00 0.00 H new ATOM 0 HB ILE A 17 1.223 -12.199 -7.279 1.00 0.00 H new ATOM 0 HG12 ILE A 17 3.053 -11.894 -4.882 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.859 -13.174 -4.965 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.230 -10.784 -7.523 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.734 -9.823 -7.591 1.00 0.00 H new ATOM 0 HG23 ILE A 17 2.721 -9.828 -6.111 1.00 0.00 H new ATOM 0 HD11 ILE A 17 4.050 -13.969 -5.706 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.883 -14.012 -7.049 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.095 -12.711 -6.965 1.00 0.00 H new ATOM 308 N PHE A 18 -1.186 -10.632 -7.418 1.00 0.00 N ATOM 309 CA PHE A 18 -2.029 -9.769 -8.248 1.00 0.00 C ATOM 310 C PHE A 18 -3.068 -9.053 -7.382 1.00 0.00 C ATOM 311 O PHE A 18 -3.279 -7.845 -7.514 1.00 0.00 O ATOM 312 CB PHE A 18 -2.724 -10.590 -9.340 1.00 0.00 C ATOM 313 CG PHE A 18 -2.625 -9.979 -10.708 1.00 0.00 C ATOM 314 CD1 PHE A 18 -3.351 -8.843 -11.027 1.00 0.00 C ATOM 315 CD2 PHE A 18 -1.809 -10.542 -11.675 1.00 0.00 C ATOM 316 CE1 PHE A 18 -3.263 -8.279 -12.286 1.00 0.00 C ATOM 317 CE2 PHE A 18 -1.717 -9.984 -12.936 1.00 0.00 C ATOM 318 CZ PHE A 18 -2.444 -8.850 -13.242 1.00 0.00 C ATOM 0 H PHE A 18 -1.214 -11.620 -7.671 1.00 0.00 H new ATOM 0 HA PHE A 18 -1.396 -9.022 -8.726 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.288 -11.588 -9.365 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.776 -10.708 -9.080 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.993 -8.393 -10.284 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.238 -11.428 -11.441 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.834 -7.393 -12.522 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.078 -10.434 -13.681 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.373 -8.411 -14.226 1.00 0.00 H new ATOM 328 N LEU A 19 -3.704 -9.812 -6.484 1.00 0.00 N ATOM 329 CA LEU A 19 -4.713 -9.268 -5.575 1.00 0.00 C ATOM 330 C LEU A 19 -4.128 -8.139 -4.721 1.00 0.00 C ATOM 331 O LEU A 19 -4.647 -7.017 -4.718 1.00 0.00 O ATOM 332 CB LEU A 19 -5.266 -10.380 -4.675 1.00 0.00 C ATOM 333 CG LEU A 19 -6.686 -10.152 -4.154 1.00 0.00 C ATOM 334 CD1 LEU A 19 -7.710 -10.522 -5.214 1.00 0.00 C ATOM 335 CD2 LEU A 19 -6.922 -10.956 -2.886 1.00 0.00 C ATOM 0 H LEU A 19 -3.535 -10.811 -6.368 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.526 -8.857 -6.173 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.246 -11.318 -5.230 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.598 -10.500 -3.822 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.800 -9.094 -3.920 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.714 -10.353 -4.825 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.556 -9.906 -6.100 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.596 -11.573 -5.479 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.937 -10.782 -2.529 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.788 -12.017 -3.098 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.210 -10.646 -2.121 1.00 0.00 H new ATOM 347 N ILE A 20 -3.039 -8.436 -4.007 1.00 0.00 N ATOM 348 CA ILE A 20 -2.385 -7.435 -3.163 1.00 0.00 C ATOM 349 C ILE A 20 -1.864 -6.270 -4.005 1.00 0.00 C ATOM 350 O ILE A 20 -1.969 -5.116 -3.597 1.00 0.00 O ATOM 351 CB ILE A 20 -1.231 -8.032 -2.321 1.00 0.00 C ATOM 352 CG1 ILE A 20 -0.149 -8.644 -3.217 1.00 0.00 C ATOM 353 CG2 ILE A 20 -1.768 -9.075 -1.350 1.00 0.00 C ATOM 354 CD1 ILE A 20 1.040 -9.183 -2.450 1.00 0.00 C ATOM 0 H ILE A 20 -2.595 -9.354 -3.997 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.144 -7.070 -2.471 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.776 -7.221 -1.751 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.588 -9.451 -3.804 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.197 -7.889 -3.923 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.945 -9.486 -0.765 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -2.492 -8.610 -0.681 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -2.252 -9.877 -1.908 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.765 -9.601 -3.149 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.505 -8.375 -1.885 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.708 -9.962 -1.764 1.00 0.00 H new ATOM 366 N LEU A 21 -1.321 -6.576 -5.189 1.00 0.00 N ATOM 367 CA LEU A 21 -0.807 -5.543 -6.092 1.00 0.00 C ATOM 368 C LEU A 21 -1.906 -4.532 -6.429 1.00 0.00 C ATOM 369 O LEU A 21 -1.685 -3.317 -6.385 1.00 0.00 O ATOM 370 CB LEU A 21 -0.263 -6.179 -7.376 1.00 0.00 C ATOM 371 CG LEU A 21 0.472 -5.223 -8.318 1.00 0.00 C ATOM 372 CD1 LEU A 21 1.805 -5.814 -8.747 1.00 0.00 C ATOM 373 CD2 LEU A 21 -0.384 -4.908 -9.533 1.00 0.00 C ATOM 0 H LEU A 21 -1.227 -7.528 -5.542 1.00 0.00 H new ATOM 0 HA LEU A 21 0.006 -5.019 -5.589 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.416 -6.987 -7.103 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.094 -6.630 -7.919 1.00 0.00 H new ATOM 0 HG LEU A 21 0.664 -4.294 -7.781 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.312 -5.119 -9.416 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.425 -5.989 -7.868 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.635 -6.758 -9.265 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.155 -4.227 -10.191 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.608 -5.830 -10.069 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.315 -4.441 -9.211 1.00 0.00 H new ATOM 385 N ALA A 22 -3.096 -5.043 -6.749 1.00 0.00 N ATOM 386 CA ALA A 22 -4.236 -4.189 -7.071 1.00 0.00 C ATOM 387 C ALA A 22 -4.673 -3.392 -5.840 1.00 0.00 C ATOM 388 O ALA A 22 -4.867 -2.177 -5.914 1.00 0.00 O ATOM 389 CB ALA A 22 -5.390 -5.025 -7.609 1.00 0.00 C ATOM 0 H ALA A 22 -3.293 -6.043 -6.792 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.934 -3.483 -7.845 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -6.232 -4.374 -7.844 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.071 -5.547 -8.511 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -5.693 -5.753 -6.857 1.00 0.00 H new ATOM 395 N SER A 23 -4.809 -4.086 -4.706 1.00 0.00 N ATOM 396 CA SER A 23 -5.208 -3.445 -3.448 1.00 0.00 C ATOM 397 C SER A 23 -4.238 -2.322 -3.073 1.00 0.00 C ATOM 398 O SER A 23 -4.655 -1.196 -2.793 1.00 0.00 O ATOM 399 CB SER A 23 -5.271 -4.479 -2.320 1.00 0.00 C ATOM 400 OG SER A 23 -5.997 -3.975 -1.210 1.00 0.00 O ATOM 0 H SER A 23 -4.649 -5.091 -4.633 1.00 0.00 H new ATOM 0 HA SER A 23 -6.198 -3.012 -3.590 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.743 -5.392 -2.684 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.261 -4.745 -2.008 1.00 0.00 H new ATOM 0 HG SER A 23 -6.026 -4.653 -0.503 1.00 0.00 H new ATOM 406 N VAL A 24 -2.941 -2.630 -3.093 1.00 0.00 N ATOM 407 CA VAL A 24 -1.905 -1.646 -2.775 1.00 0.00 C ATOM 408 C VAL A 24 -1.971 -0.470 -3.745 1.00 0.00 C ATOM 409 O VAL A 24 -1.982 0.687 -3.328 1.00 0.00 O ATOM 410 CB VAL A 24 -0.492 -2.272 -2.818 1.00 0.00 C ATOM 411 CG1 VAL A 24 0.583 -1.208 -2.637 1.00 0.00 C ATOM 412 CG2 VAL A 24 -0.355 -3.350 -1.755 1.00 0.00 C ATOM 0 H VAL A 24 -2.582 -3.556 -3.327 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.093 -1.293 -1.761 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.355 -2.729 -3.798 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.567 -1.675 -2.671 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.503 -0.471 -3.436 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.449 -0.715 -1.674 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.646 -3.780 -1.800 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.518 -2.913 -0.770 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -1.094 -4.132 -1.932 1.00 0.00 H new ATOM 422 N THR A 25 -2.038 -0.777 -5.043 1.00 0.00 N ATOM 423 CA THR A 25 -2.130 0.262 -6.071 1.00 0.00 C ATOM 424 C THR A 25 -3.343 1.151 -5.803 1.00 0.00 C ATOM 425 O THR A 25 -3.233 2.382 -5.788 1.00 0.00 O ATOM 426 CB THR A 25 -2.224 -0.363 -7.467 1.00 0.00 C ATOM 427 OG1 THR A 25 -1.164 -1.279 -7.677 1.00 0.00 O ATOM 428 CG2 THR A 25 -2.162 0.654 -8.583 1.00 0.00 C ATOM 0 H THR A 25 -2.030 -1.731 -5.405 1.00 0.00 H new ATOM 0 HA THR A 25 -1.227 0.872 -6.033 1.00 0.00 H new ATOM 0 HB THR A 25 -3.195 -0.858 -7.495 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.440 -2.172 -7.382 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.234 0.145 -9.544 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.990 1.356 -8.482 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.218 1.196 -8.529 1.00 0.00 H new ATOM 436 N TRP A 26 -4.495 0.516 -5.552 1.00 0.00 N ATOM 437 CA TRP A 26 -5.722 1.245 -5.240 1.00 0.00 C ATOM 438 C TRP A 26 -5.501 2.106 -3.999 1.00 0.00 C ATOM 439 O TRP A 26 -5.789 3.303 -4.000 1.00 0.00 O ATOM 440 CB TRP A 26 -6.881 0.267 -5.008 1.00 0.00 C ATOM 441 CG TRP A 26 -8.235 0.915 -5.043 1.00 0.00 C ATOM 442 CD1 TRP A 26 -8.650 1.995 -4.316 1.00 0.00 C ATOM 443 CD2 TRP A 26 -9.354 0.516 -5.843 1.00 0.00 C ATOM 444 NE1 TRP A 26 -9.958 2.293 -4.619 1.00 0.00 N ATOM 445 CE2 TRP A 26 -10.410 1.400 -5.552 1.00 0.00 C ATOM 446 CE3 TRP A 26 -9.564 -0.501 -6.779 1.00 0.00 C ATOM 447 CZ2 TRP A 26 -11.657 1.295 -6.164 1.00 0.00 C ATOM 448 CZ3 TRP A 26 -10.804 -0.604 -7.384 1.00 0.00 C ATOM 449 CH2 TRP A 26 -11.836 0.290 -7.075 1.00 0.00 C ATOM 0 H TRP A 26 -4.599 -0.499 -5.560 1.00 0.00 H new ATOM 0 HA TRP A 26 -5.979 1.887 -6.082 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -6.842 -0.514 -5.767 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -6.746 -0.220 -4.042 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -8.040 2.535 -3.607 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -10.502 3.055 -4.214 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -8.773 -1.194 -7.025 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -12.455 1.983 -5.928 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -10.979 -1.387 -8.107 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -12.792 0.184 -7.565 1.00 0.00 H new ATOM 460 N LEU A 27 -4.955 1.484 -2.950 1.00 0.00 N ATOM 461 CA LEU A 27 -4.653 2.181 -1.702 1.00 0.00 C ATOM 462 C LEU A 27 -3.787 3.410 -1.978 1.00 0.00 C ATOM 463 O LEU A 27 -4.078 4.507 -1.498 1.00 0.00 O ATOM 464 CB LEU A 27 -3.943 1.229 -0.732 1.00 0.00 C ATOM 465 CG LEU A 27 -3.642 1.807 0.652 1.00 0.00 C ATOM 466 CD1 LEU A 27 -3.921 0.777 1.734 1.00 0.00 C ATOM 467 CD2 LEU A 27 -2.199 2.278 0.729 1.00 0.00 C ATOM 0 H LEU A 27 -4.713 0.493 -2.944 1.00 0.00 H new ATOM 0 HA LEU A 27 -5.585 2.514 -1.246 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -4.558 0.338 -0.609 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.005 0.909 -1.185 1.00 0.00 H new ATOM 0 HG LEU A 27 -4.296 2.664 0.815 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -3.701 1.207 2.711 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -4.970 0.483 1.695 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -3.293 -0.099 1.573 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.002 2.686 1.720 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.531 1.437 0.544 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.027 3.049 -0.022 1.00 0.00 H new ATOM 479 N LEU A 28 -2.733 3.223 -2.780 1.00 0.00 N ATOM 480 CA LEU A 28 -1.840 4.320 -3.146 1.00 0.00 C ATOM 481 C LEU A 28 -2.629 5.410 -3.868 1.00 0.00 C ATOM 482 O LEU A 28 -2.569 6.584 -3.492 1.00 0.00 O ATOM 483 CB LEU A 28 -0.701 3.805 -4.034 1.00 0.00 C ATOM 484 CG LEU A 28 0.165 4.887 -4.687 1.00 0.00 C ATOM 485 CD1 LEU A 28 0.623 5.909 -3.659 1.00 0.00 C ATOM 486 CD2 LEU A 28 1.362 4.256 -5.377 1.00 0.00 C ATOM 0 H LEU A 28 -2.480 2.322 -3.186 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.405 4.742 -2.240 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.057 3.162 -3.434 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.129 3.183 -4.820 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.438 5.404 -5.433 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.236 6.667 -4.147 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.247 6.384 -3.205 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.209 5.411 -2.887 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.969 5.035 -5.837 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.961 3.715 -4.644 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.016 3.565 -6.145 1.00 0.00 H new ATOM 498 N SER A 29 -3.399 5.007 -4.884 1.00 0.00 N ATOM 499 CA SER A 29 -4.236 5.947 -5.630 1.00 0.00 C ATOM 500 C SER A 29 -5.110 6.731 -4.654 1.00 0.00 C ATOM 501 O SER A 29 -5.219 7.959 -4.738 1.00 0.00 O ATOM 502 CB SER A 29 -5.113 5.202 -6.645 1.00 0.00 C ATOM 503 OG SER A 29 -5.425 6.024 -7.760 1.00 0.00 O ATOM 0 H SER A 29 -3.459 4.041 -5.206 1.00 0.00 H new ATOM 0 HA SER A 29 -3.594 6.637 -6.177 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.596 4.305 -6.986 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.034 4.876 -6.162 1.00 0.00 H new ATOM 0 HG SER A 29 -5.983 5.522 -8.390 1.00 0.00 H new ATOM 509 N SER A 30 -5.700 6.006 -3.700 1.00 0.00 N ATOM 510 CA SER A 30 -6.536 6.619 -2.670 1.00 0.00 C ATOM 511 C SER A 30 -5.713 7.628 -1.870 1.00 0.00 C ATOM 512 O SER A 30 -6.120 8.777 -1.693 1.00 0.00 O ATOM 513 CB SER A 30 -7.110 5.548 -1.737 1.00 0.00 C ATOM 514 OG SER A 30 -8.190 4.860 -2.349 1.00 0.00 O ATOM 0 H SER A 30 -5.613 4.993 -3.621 1.00 0.00 H new ATOM 0 HA SER A 30 -7.366 7.136 -3.152 1.00 0.00 H new ATOM 0 HB2 SER A 30 -6.328 4.838 -1.470 1.00 0.00 H new ATOM 0 HB3 SER A 30 -7.449 6.012 -0.811 1.00 0.00 H new ATOM 0 HG SER A 30 -8.537 4.181 -1.733 1.00 0.00 H new ATOM 520 N PHE A 31 -4.536 7.188 -1.411 1.00 0.00 N ATOM 521 CA PHE A 31 -3.623 8.045 -0.650 1.00 0.00 C ATOM 522 C PHE A 31 -3.343 9.339 -1.416 1.00 0.00 C ATOM 523 O PHE A 31 -3.444 10.434 -0.861 1.00 0.00 O ATOM 524 CB PHE A 31 -2.309 7.301 -0.375 1.00 0.00 C ATOM 525 CG PHE A 31 -1.358 8.048 0.520 1.00 0.00 C ATOM 526 CD1 PHE A 31 -0.602 9.102 0.029 1.00 0.00 C ATOM 527 CD2 PHE A 31 -1.217 7.694 1.852 1.00 0.00 C ATOM 528 CE1 PHE A 31 0.273 9.788 0.848 1.00 0.00 C ATOM 529 CE2 PHE A 31 -0.342 8.377 2.678 1.00 0.00 C ATOM 530 CZ PHE A 31 0.404 9.425 2.174 1.00 0.00 C ATOM 0 H PHE A 31 -4.193 6.238 -1.555 1.00 0.00 H new ATOM 0 HA PHE A 31 -4.093 8.298 0.300 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -2.538 6.337 0.079 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -1.814 7.097 -1.324 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -0.699 9.390 -1.007 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -1.797 6.875 2.250 1.00 0.00 H new ATOM 0 HE1 PHE A 31 0.854 10.608 0.452 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -0.242 8.091 3.715 1.00 0.00 H new ATOM 0 HZ PHE A 31 1.089 9.960 2.816 1.00 0.00 H new ATOM 540 N VAL A 32 -3.000 9.200 -2.699 1.00 0.00 N ATOM 541 CA VAL A 32 -2.716 10.356 -3.552 1.00 0.00 C ATOM 542 C VAL A 32 -3.911 11.313 -3.595 1.00 0.00 C ATOM 543 O VAL A 32 -3.746 12.530 -3.495 1.00 0.00 O ATOM 544 CB VAL A 32 -2.357 9.923 -4.994 1.00 0.00 C ATOM 545 CG1 VAL A 32 -1.998 11.129 -5.850 1.00 0.00 C ATOM 546 CG2 VAL A 32 -1.213 8.920 -4.988 1.00 0.00 C ATOM 0 H VAL A 32 -2.912 8.299 -3.169 1.00 0.00 H new ATOM 0 HA VAL A 32 -1.859 10.869 -3.116 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.235 9.443 -5.427 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -1.750 10.798 -6.859 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -2.847 11.812 -5.891 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -1.140 11.642 -5.415 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -0.978 8.630 -6.012 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.334 9.373 -4.528 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -1.506 8.038 -4.419 1.00 0.00 H new ATOM 556 N ALA A 33 -5.114 10.753 -3.743 1.00 0.00 N ATOM 557 CA ALA A 33 -6.341 11.554 -3.796 1.00 0.00 C ATOM 558 C ALA A 33 -6.681 12.177 -2.435 1.00 0.00 C ATOM 559 O ALA A 33 -7.130 13.322 -2.369 1.00 0.00 O ATOM 560 CB ALA A 33 -7.499 10.700 -4.293 1.00 0.00 C ATOM 0 H ALA A 33 -5.265 9.748 -3.828 1.00 0.00 H new ATOM 0 HA ALA A 33 -6.171 12.374 -4.493 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -8.406 11.303 -4.329 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -7.272 10.325 -5.291 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -7.649 9.860 -3.615 1.00 0.00 H new ATOM 566 N TRP A 34 -6.483 11.407 -1.359 1.00 0.00 N ATOM 567 CA TRP A 34 -6.780 11.862 0.009 1.00 0.00 C ATOM 568 C TRP A 34 -6.133 13.218 0.333 1.00 0.00 C ATOM 569 O TRP A 34 -5.233 13.676 -0.371 1.00 0.00 O ATOM 570 CB TRP A 34 -6.297 10.813 1.019 1.00 0.00 C ATOM 571 CG TRP A 34 -7.303 9.737 1.302 1.00 0.00 C ATOM 572 CD1 TRP A 34 -7.131 8.394 1.132 1.00 0.00 C ATOM 573 CD2 TRP A 34 -8.633 9.912 1.809 1.00 0.00 C ATOM 574 NE1 TRP A 34 -8.271 7.720 1.498 1.00 0.00 N ATOM 575 CE2 TRP A 34 -9.206 8.629 1.919 1.00 0.00 C ATOM 576 CE3 TRP A 34 -9.395 11.024 2.181 1.00 0.00 C ATOM 577 CZ2 TRP A 34 -10.504 8.433 2.384 1.00 0.00 C ATOM 578 CZ3 TRP A 34 -10.683 10.826 2.642 1.00 0.00 C ATOM 579 CH2 TRP A 34 -11.226 9.539 2.740 1.00 0.00 C ATOM 0 H TRP A 34 -6.115 10.457 -1.408 1.00 0.00 H new ATOM 0 HA TRP A 34 -7.860 11.989 0.078 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -5.383 10.353 0.642 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -6.041 11.313 1.953 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -6.229 7.928 0.763 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -8.400 6.709 1.462 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -8.984 12.020 2.109 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -10.926 7.442 2.461 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -11.280 11.678 2.931 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -12.235 9.417 3.104 1.00 0.00 H new ATOM 850 N ILE A 160 5.707 12.572 -7.276 1.00 0.00 N ATOM 851 CA ILE A 160 4.951 11.334 -7.480 1.00 0.00 C ATOM 852 C ILE A 160 5.833 10.115 -7.222 1.00 0.00 C ATOM 853 O ILE A 160 5.391 9.135 -6.626 1.00 0.00 O ATOM 854 CB ILE A 160 4.369 11.232 -8.908 1.00 0.00 C ATOM 855 CG1 ILE A 160 3.705 12.548 -9.323 1.00 0.00 C ATOM 856 CG2 ILE A 160 3.365 10.090 -8.990 1.00 0.00 C ATOM 857 CD1 ILE A 160 4.468 13.302 -10.391 1.00 0.00 C ATOM 0 HA ILE A 160 4.124 11.356 -6.770 1.00 0.00 H new ATOM 0 HB ILE A 160 5.191 11.031 -9.595 1.00 0.00 H new ATOM 0 HG12 ILE A 160 2.699 12.339 -9.687 1.00 0.00 H new ATOM 0 HG13 ILE A 160 3.600 13.185 -8.445 1.00 0.00 H new ATOM 0 HG21 ILE A 160 2.964 10.030 -10.002 1.00 0.00 H new ATOM 0 HG22 ILE A 160 3.860 9.152 -8.740 1.00 0.00 H new ATOM 0 HG23 ILE A 160 2.552 10.269 -8.287 1.00 0.00 H new ATOM 0 HD11 ILE A 160 3.939 14.223 -10.635 1.00 0.00 H new ATOM 0 HD12 ILE A 160 5.466 13.543 -10.024 1.00 0.00 H new ATOM 0 HD13 ILE A 160 4.550 12.683 -11.285 1.00 0.00 H new ATOM 869 N VAL A 161 7.089 10.191 -7.668 1.00 0.00 N ATOM 870 CA VAL A 161 8.045 9.100 -7.477 1.00 0.00 C ATOM 871 C VAL A 161 8.159 8.722 -5.998 1.00 0.00 C ATOM 872 O VAL A 161 8.091 7.544 -5.647 1.00 0.00 O ATOM 873 CB VAL A 161 9.445 9.459 -8.032 1.00 0.00 C ATOM 874 CG1 VAL A 161 9.409 9.545 -9.550 1.00 0.00 C ATOM 875 CG2 VAL A 161 9.960 10.765 -7.437 1.00 0.00 C ATOM 0 H VAL A 161 7.467 10.998 -8.164 1.00 0.00 H new ATOM 0 HA VAL A 161 7.664 8.245 -8.035 1.00 0.00 H new ATOM 0 HB VAL A 161 10.133 8.665 -7.741 1.00 0.00 H new ATOM 0 HG11 VAL A 161 10.401 9.798 -9.924 1.00 0.00 H new ATOM 0 HG12 VAL A 161 9.101 8.584 -9.962 1.00 0.00 H new ATOM 0 HG13 VAL A 161 8.699 10.315 -9.854 1.00 0.00 H new ATOM 0 HG21 VAL A 161 10.945 10.988 -7.847 1.00 0.00 H new ATOM 0 HG22 VAL A 161 9.272 11.574 -7.684 1.00 0.00 H new ATOM 0 HG23 VAL A 161 10.032 10.668 -6.354 1.00 0.00 H new ATOM 885 N ALA A 162 8.305 9.728 -5.132 1.00 0.00 N ATOM 886 CA ALA A 162 8.400 9.496 -3.691 1.00 0.00 C ATOM 887 C ALA A 162 7.072 8.968 -3.144 1.00 0.00 C ATOM 888 O ALA A 162 7.039 7.972 -2.415 1.00 0.00 O ATOM 889 CB ALA A 162 8.808 10.777 -2.974 1.00 0.00 C ATOM 0 H ALA A 162 8.360 10.709 -5.404 1.00 0.00 H new ATOM 0 HA ALA A 162 9.166 8.742 -3.510 1.00 0.00 H new ATOM 0 HB1 ALA A 162 8.875 10.589 -1.902 1.00 0.00 H new ATOM 0 HB2 ALA A 162 9.778 11.109 -3.345 1.00 0.00 H new ATOM 0 HB3 ALA A 162 8.064 11.551 -3.161 1.00 0.00 H new ATOM 895 N GLY A 163 5.977 9.632 -3.529 1.00 0.00 N ATOM 896 CA GLY A 163 4.650 9.214 -3.099 1.00 0.00 C ATOM 897 C GLY A 163 4.381 7.768 -3.455 1.00 0.00 C ATOM 898 O GLY A 163 3.899 7.003 -2.628 1.00 0.00 O ATOM 0 H GLY A 163 5.988 10.454 -4.133 1.00 0.00 H new ATOM 0 HA2 GLY A 163 4.557 9.348 -2.021 1.00 0.00 H new ATOM 0 HA3 GLY A 163 3.898 9.850 -3.565 1.00 0.00 H new ATOM 902 N GLN A 164 4.720 7.398 -4.688 1.00 0.00 N ATOM 903 CA GLN A 164 4.553 6.028 -5.166 1.00 0.00 C ATOM 904 C GLN A 164 5.560 5.100 -4.485 1.00 0.00 C ATOM 905 O GLN A 164 5.234 3.965 -4.134 1.00 0.00 O ATOM 906 CB GLN A 164 4.724 5.967 -6.686 1.00 0.00 C ATOM 907 CG GLN A 164 3.505 6.449 -7.462 1.00 0.00 C ATOM 908 CD GLN A 164 2.965 5.403 -8.417 1.00 0.00 C ATOM 909 OE1 GLN A 164 3.697 4.861 -9.239 1.00 0.00 O ATOM 910 NE2 GLN A 164 1.677 5.113 -8.320 1.00 0.00 N ATOM 0 H GLN A 164 5.116 8.035 -5.380 1.00 0.00 H new ATOM 0 HA GLN A 164 3.546 5.696 -4.915 1.00 0.00 H new ATOM 0 HB2 GLN A 164 5.586 6.571 -6.970 1.00 0.00 H new ATOM 0 HB3 GLN A 164 4.945 4.940 -6.976 1.00 0.00 H new ATOM 0 HG2 GLN A 164 2.721 6.732 -6.759 1.00 0.00 H new ATOM 0 HG3 GLN A 164 3.769 7.345 -8.023 1.00 0.00 H new ATOM 0 HE21 GLN A 164 1.099 5.584 -7.624 1.00 0.00 H new ATOM 0 HE22 GLN A 164 1.262 4.418 -8.941 1.00 0.00 H new ATOM 919 N LEU A 165 6.790 5.590 -4.303 1.00 0.00 N ATOM 920 CA LEU A 165 7.847 4.806 -3.665 1.00 0.00 C ATOM 921 C LEU A 165 7.469 4.419 -2.232 1.00 0.00 C ATOM 922 O LEU A 165 7.670 3.273 -1.826 1.00 0.00 O ATOM 923 CB LEU A 165 9.164 5.585 -3.664 1.00 0.00 C ATOM 924 CG LEU A 165 10.393 4.778 -3.237 1.00 0.00 C ATOM 925 CD1 LEU A 165 11.298 4.513 -4.427 1.00 0.00 C ATOM 926 CD2 LEU A 165 11.155 5.506 -2.142 1.00 0.00 C ATOM 0 H LEU A 165 7.076 6.526 -4.589 1.00 0.00 H new ATOM 0 HA LEU A 165 7.973 3.890 -4.243 1.00 0.00 H new ATOM 0 HB2 LEU A 165 9.337 5.979 -4.666 1.00 0.00 H new ATOM 0 HB3 LEU A 165 9.061 6.442 -2.998 1.00 0.00 H new ATOM 0 HG LEU A 165 10.054 3.820 -2.843 1.00 0.00 H new ATOM 0 HD11 LEU A 165 12.166 3.938 -4.103 1.00 0.00 H new ATOM 0 HD12 LEU A 165 10.750 3.949 -5.182 1.00 0.00 H new ATOM 0 HD13 LEU A 165 11.628 5.461 -4.851 1.00 0.00 H new ATOM 0 HD21 LEU A 165 12.025 4.917 -1.851 1.00 0.00 H new ATOM 0 HD22 LEU A 165 11.481 6.478 -2.511 1.00 0.00 H new ATOM 0 HD23 LEU A 165 10.506 5.645 -1.278 1.00 0.00 H new ATOM 938 N ILE A 166 6.930 5.378 -1.472 1.00 0.00 N ATOM 939 CA ILE A 166 6.531 5.136 -0.077 1.00 0.00 C ATOM 940 C ILE A 166 5.799 3.793 0.087 1.00 0.00 C ATOM 941 O ILE A 166 6.290 2.903 0.784 1.00 0.00 O ATOM 942 CB ILE A 166 5.652 6.289 0.469 1.00 0.00 C ATOM 943 CG1 ILE A 166 6.500 7.543 0.699 1.00 0.00 C ATOM 944 CG2 ILE A 166 4.955 5.880 1.761 1.00 0.00 C ATOM 945 CD1 ILE A 166 7.504 7.404 1.825 1.00 0.00 C ATOM 0 H ILE A 166 6.759 6.330 -1.797 1.00 0.00 H new ATOM 0 HA ILE A 166 7.451 5.093 0.506 1.00 0.00 H new ATOM 0 HB ILE A 166 4.887 6.512 -0.275 1.00 0.00 H new ATOM 0 HG12 ILE A 166 7.031 7.785 -0.221 1.00 0.00 H new ATOM 0 HG13 ILE A 166 5.839 8.382 0.915 1.00 0.00 H new ATOM 0 HG21 ILE A 166 4.345 6.707 2.123 1.00 0.00 H new ATOM 0 HG22 ILE A 166 4.319 5.015 1.573 1.00 0.00 H new ATOM 0 HG23 ILE A 166 5.702 5.625 2.512 1.00 0.00 H new ATOM 0 HD11 ILE A 166 8.067 8.332 1.927 1.00 0.00 H new ATOM 0 HD12 ILE A 166 6.979 7.193 2.757 1.00 0.00 H new ATOM 0 HD13 ILE A 166 8.190 6.586 1.602 1.00 0.00 H new ATOM 957 N PRO A 167 4.623 3.614 -0.557 1.00 0.00 N ATOM 958 CA PRO A 167 3.864 2.361 -0.468 1.00 0.00 C ATOM 959 C PRO A 167 4.636 1.176 -1.046 1.00 0.00 C ATOM 960 O PRO A 167 4.508 0.056 -0.558 1.00 0.00 O ATOM 961 CB PRO A 167 2.596 2.637 -1.285 1.00 0.00 C ATOM 962 CG PRO A 167 2.955 3.769 -2.181 1.00 0.00 C ATOM 963 CD PRO A 167 3.953 4.598 -1.423 1.00 0.00 C ATOM 0 HA PRO A 167 3.656 2.086 0.566 1.00 0.00 H new ATOM 0 HB2 PRO A 167 2.297 1.759 -1.858 1.00 0.00 H new ATOM 0 HB3 PRO A 167 1.758 2.896 -0.638 1.00 0.00 H new ATOM 0 HG2 PRO A 167 3.380 3.406 -3.117 1.00 0.00 H new ATOM 0 HG3 PRO A 167 2.074 4.357 -2.438 1.00 0.00 H new ATOM 0 HD2 PRO A 167 4.658 5.090 -2.093 1.00 0.00 H new ATOM 0 HD3 PRO A 167 3.466 5.381 -0.841 1.00 0.00 H new ATOM 971 N TRP A 168 5.449 1.427 -2.074 1.00 0.00 N ATOM 972 CA TRP A 168 6.248 0.370 -2.697 1.00 0.00 C ATOM 973 C TRP A 168 7.234 -0.229 -1.690 1.00 0.00 C ATOM 974 O TRP A 168 7.302 -1.452 -1.519 1.00 0.00 O ATOM 975 CB TRP A 168 7.001 0.918 -3.916 1.00 0.00 C ATOM 976 CG TRP A 168 6.674 0.195 -5.186 1.00 0.00 C ATOM 977 CD1 TRP A 168 6.850 -1.134 -5.438 1.00 0.00 C ATOM 978 CD2 TRP A 168 6.113 0.760 -6.377 1.00 0.00 C ATOM 979 NE1 TRP A 168 6.432 -1.431 -6.714 1.00 0.00 N ATOM 980 CE2 TRP A 168 5.976 -0.285 -7.310 1.00 0.00 C ATOM 981 CE3 TRP A 168 5.713 2.047 -6.745 1.00 0.00 C ATOM 982 CZ2 TRP A 168 5.456 -0.082 -8.585 1.00 0.00 C ATOM 983 CZ3 TRP A 168 5.197 2.248 -8.013 1.00 0.00 C ATOM 984 CH2 TRP A 168 5.072 1.188 -8.919 1.00 0.00 C ATOM 0 H TRP A 168 5.571 2.350 -2.492 1.00 0.00 H new ATOM 0 HA TRP A 168 5.573 -0.419 -3.028 1.00 0.00 H new ATOM 0 HB2 TRP A 168 6.764 1.975 -4.036 1.00 0.00 H new ATOM 0 HB3 TRP A 168 8.073 0.850 -3.733 1.00 0.00 H new ATOM 0 HD1 TRP A 168 7.258 -1.848 -4.738 1.00 0.00 H new ATOM 0 HE1 TRP A 168 6.457 -2.354 -7.146 1.00 0.00 H new ATOM 0 HE3 TRP A 168 5.805 2.870 -6.052 1.00 0.00 H new ATOM 0 HZ2 TRP A 168 5.359 -0.898 -9.286 1.00 0.00 H new ATOM 0 HZ3 TRP A 168 4.886 3.239 -8.309 1.00 0.00 H new ATOM 0 HH2 TRP A 168 4.664 1.377 -9.901 1.00 0.00 H new ATOM 995 N LEU A 169 7.985 0.643 -1.013 1.00 0.00 N ATOM 996 CA LEU A 169 8.959 0.213 -0.008 1.00 0.00 C ATOM 997 C LEU A 169 8.287 -0.629 1.079 1.00 0.00 C ATOM 998 O LEU A 169 8.845 -1.627 1.533 1.00 0.00 O ATOM 999 CB LEU A 169 9.649 1.429 0.618 1.00 0.00 C ATOM 1000 CG LEU A 169 11.117 1.218 0.998 1.00 0.00 C ATOM 1001 CD1 LEU A 169 12.026 1.582 -0.163 1.00 0.00 C ATOM 1002 CD2 LEU A 169 11.472 2.037 2.228 1.00 0.00 C ATOM 0 H LEU A 169 7.937 1.653 -1.143 1.00 0.00 H new ATOM 0 HA LEU A 169 9.709 -0.403 -0.504 1.00 0.00 H new ATOM 0 HB2 LEU A 169 9.587 2.263 -0.082 1.00 0.00 H new ATOM 0 HB3 LEU A 169 9.097 1.721 1.511 1.00 0.00 H new ATOM 0 HG LEU A 169 11.263 0.163 1.232 1.00 0.00 H new ATOM 0 HD11 LEU A 169 13.065 1.426 0.126 1.00 0.00 H new ATOM 0 HD12 LEU A 169 11.789 0.953 -1.021 1.00 0.00 H new ATOM 0 HD13 LEU A 169 11.877 2.629 -0.428 1.00 0.00 H new ATOM 0 HD21 LEU A 169 12.519 1.875 2.483 1.00 0.00 H new ATOM 0 HD22 LEU A 169 11.309 3.095 2.020 1.00 0.00 H new ATOM 0 HD23 LEU A 169 10.843 1.730 3.064 1.00 0.00 H new ATOM 1014 N VAL A 170 7.083 -0.221 1.484 1.00 0.00 N ATOM 1015 CA VAL A 170 6.324 -0.940 2.512 1.00 0.00 C ATOM 1016 C VAL A 170 5.698 -2.224 1.949 1.00 0.00 C ATOM 1017 O VAL A 170 5.633 -3.244 2.634 1.00 0.00 O ATOM 1018 CB VAL A 170 5.211 -0.054 3.116 1.00 0.00 C ATOM 1019 CG1 VAL A 170 4.517 -0.768 4.267 1.00 0.00 C ATOM 1020 CG2 VAL A 170 5.779 1.279 3.585 1.00 0.00 C ATOM 0 H VAL A 170 6.611 0.605 1.116 1.00 0.00 H new ATOM 0 HA VAL A 170 7.032 -1.204 3.298 1.00 0.00 H new ATOM 0 HB VAL A 170 4.474 0.139 2.337 1.00 0.00 H new ATOM 0 HG11 VAL A 170 3.738 -0.126 4.677 1.00 0.00 H new ATOM 0 HG12 VAL A 170 4.071 -1.694 3.905 1.00 0.00 H new ATOM 0 HG13 VAL A 170 5.245 -0.996 5.045 1.00 0.00 H new ATOM 0 HG21 VAL A 170 4.979 1.887 4.007 1.00 0.00 H new ATOM 0 HG22 VAL A 170 6.540 1.103 4.345 1.00 0.00 H new ATOM 0 HG23 VAL A 170 6.225 1.802 2.739 1.00 0.00 H new ATOM 1030 N ALA A 171 5.241 -2.167 0.698 1.00 0.00 N ATOM 1031 CA ALA A 171 4.623 -3.320 0.044 1.00 0.00 C ATOM 1032 C ALA A 171 5.594 -4.499 -0.047 1.00 0.00 C ATOM 1033 O ALA A 171 5.233 -5.630 0.290 1.00 0.00 O ATOM 1034 CB ALA A 171 4.125 -2.932 -1.342 1.00 0.00 C ATOM 0 H ALA A 171 5.288 -1.331 0.115 1.00 0.00 H new ATOM 0 HA ALA A 171 3.775 -3.637 0.651 1.00 0.00 H new ATOM 0 HB1 ALA A 171 3.667 -3.798 -1.820 1.00 0.00 H new ATOM 0 HB2 ALA A 171 3.388 -2.134 -1.254 1.00 0.00 H new ATOM 0 HB3 ALA A 171 4.964 -2.586 -1.946 1.00 0.00 H new ATOM 1040 N LEU A 172 6.824 -4.228 -0.500 1.00 0.00 N ATOM 1041 CA LEU A 172 7.854 -5.267 -0.637 1.00 0.00 C ATOM 1042 C LEU A 172 7.821 -6.251 0.538 1.00 0.00 C ATOM 1043 O LEU A 172 7.531 -7.436 0.348 1.00 0.00 O ATOM 1044 CB LEU A 172 9.245 -4.632 -0.767 1.00 0.00 C ATOM 1045 CG LEU A 172 9.994 -4.955 -2.063 1.00 0.00 C ATOM 1046 CD1 LEU A 172 10.427 -6.412 -2.083 1.00 0.00 C ATOM 1047 CD2 LEU A 172 9.132 -4.642 -3.275 1.00 0.00 C ATOM 0 H LEU A 172 7.131 -3.296 -0.779 1.00 0.00 H new ATOM 0 HA LEU A 172 7.638 -5.829 -1.546 1.00 0.00 H new ATOM 0 HB2 LEU A 172 9.141 -3.550 -0.687 1.00 0.00 H new ATOM 0 HB3 LEU A 172 9.855 -4.957 0.076 1.00 0.00 H new ATOM 0 HG LEU A 172 10.885 -4.329 -2.104 1.00 0.00 H new ATOM 0 HD11 LEU A 172 10.957 -6.621 -3.012 1.00 0.00 H new ATOM 0 HD12 LEU A 172 11.086 -6.607 -1.237 1.00 0.00 H new ATOM 0 HD13 LEU A 172 9.549 -7.054 -2.014 1.00 0.00 H new ATOM 0 HD21 LEU A 172 9.684 -4.879 -4.185 1.00 0.00 H new ATOM 0 HD22 LEU A 172 8.221 -5.239 -3.237 1.00 0.00 H new ATOM 0 HD23 LEU A 172 8.873 -3.583 -3.273 1.00 0.00 H new ATOM 1059 N PRO A 173 8.101 -5.781 1.777 1.00 0.00 N ATOM 1060 CA PRO A 173 8.075 -6.645 2.959 1.00 0.00 C ATOM 1061 C PRO A 173 6.711 -7.311 3.141 1.00 0.00 C ATOM 1062 O PRO A 173 6.638 -8.502 3.438 1.00 0.00 O ATOM 1063 CB PRO A 173 8.394 -5.703 4.128 1.00 0.00 C ATOM 1064 CG PRO A 173 8.189 -4.325 3.601 1.00 0.00 C ATOM 1065 CD PRO A 173 8.442 -4.390 2.120 1.00 0.00 C ATOM 0 HA PRO A 173 8.788 -7.466 2.880 1.00 0.00 H new ATOM 0 HB2 PRO A 173 7.741 -5.899 4.978 1.00 0.00 H new ATOM 0 HB3 PRO A 173 9.418 -5.842 4.475 1.00 0.00 H new ATOM 0 HG2 PRO A 173 7.176 -3.978 3.806 1.00 0.00 H new ATOM 0 HG3 PRO A 173 8.870 -3.622 4.080 1.00 0.00 H new ATOM 0 HD2 PRO A 173 7.822 -3.678 1.575 1.00 0.00 H new ATOM 0 HD3 PRO A 173 9.480 -4.159 1.879 1.00 0.00 H new ATOM 1073 N ILE A 174 5.630 -6.547 2.936 1.00 0.00 N ATOM 1074 CA ILE A 174 4.275 -7.096 3.051 1.00 0.00 C ATOM 1075 C ILE A 174 4.146 -8.363 2.200 1.00 0.00 C ATOM 1076 O ILE A 174 3.710 -9.410 2.686 1.00 0.00 O ATOM 1077 CB ILE A 174 3.195 -6.074 2.622 1.00 0.00 C ATOM 1078 CG1 ILE A 174 3.205 -4.857 3.550 1.00 0.00 C ATOM 1079 CG2 ILE A 174 1.814 -6.720 2.619 1.00 0.00 C ATOM 1080 CD1 ILE A 174 2.393 -3.692 3.027 1.00 0.00 C ATOM 0 H ILE A 174 5.667 -5.557 2.692 1.00 0.00 H new ATOM 0 HA ILE A 174 4.111 -7.335 4.102 1.00 0.00 H new ATOM 0 HB ILE A 174 3.426 -5.742 1.610 1.00 0.00 H new ATOM 0 HG12 ILE A 174 2.817 -5.151 4.526 1.00 0.00 H new ATOM 0 HG13 ILE A 174 4.235 -4.533 3.700 1.00 0.00 H new ATOM 0 HG21 ILE A 174 1.069 -5.985 2.315 1.00 0.00 H new ATOM 0 HG22 ILE A 174 1.805 -7.556 1.920 1.00 0.00 H new ATOM 0 HG23 ILE A 174 1.579 -7.081 3.620 1.00 0.00 H new ATOM 0 HD11 ILE A 174 2.445 -2.865 3.735 1.00 0.00 H new ATOM 0 HD12 ILE A 174 2.794 -3.372 2.065 1.00 0.00 H new ATOM 0 HD13 ILE A 174 1.354 -3.999 2.903 1.00 0.00 H new ATOM 1092 N MET A 175 4.554 -8.258 0.929 1.00 0.00 N ATOM 1093 CA MET A 175 4.508 -9.393 0.004 1.00 0.00 C ATOM 1094 C MET A 175 5.400 -10.525 0.506 1.00 0.00 C ATOM 1095 O MET A 175 4.982 -11.685 0.544 1.00 0.00 O ATOM 1096 CB MET A 175 4.945 -8.966 -1.402 1.00 0.00 C ATOM 1097 CG MET A 175 4.951 -10.107 -2.411 1.00 0.00 C ATOM 1098 SD MET A 175 5.416 -9.571 -4.069 1.00 0.00 S ATOM 1099 CE MET A 175 6.609 -10.833 -4.513 1.00 0.00 C ATOM 0 H MET A 175 4.919 -7.398 0.520 1.00 0.00 H new ATOM 0 HA MET A 175 3.479 -9.749 -0.045 1.00 0.00 H new ATOM 0 HB2 MET A 175 4.278 -8.181 -1.758 1.00 0.00 H new ATOM 0 HB3 MET A 175 5.945 -8.535 -1.348 1.00 0.00 H new ATOM 0 HG2 MET A 175 5.644 -10.879 -2.076 1.00 0.00 H new ATOM 0 HG3 MET A 175 3.961 -10.561 -2.445 1.00 0.00 H new ATOM 0 HE1 MET A 175 7.167 -10.513 -5.393 1.00 0.00 H new ATOM 0 HE2 MET A 175 7.298 -10.990 -3.683 1.00 0.00 H new ATOM 0 HE3 MET A 175 6.088 -11.765 -4.733 1.00 0.00 H new ATOM 1109 N LEU A 176 6.626 -10.178 0.908 1.00 0.00 N ATOM 1110 CA LEU A 176 7.566 -11.169 1.431 1.00 0.00 C ATOM 1111 C LEU A 176 6.932 -11.932 2.594 1.00 0.00 C ATOM 1112 O LEU A 176 7.001 -13.160 2.654 1.00 0.00 O ATOM 1113 CB LEU A 176 8.868 -10.495 1.878 1.00 0.00 C ATOM 1114 CG LEU A 176 10.148 -11.252 1.516 1.00 0.00 C ATOM 1115 CD1 LEU A 176 11.097 -10.355 0.740 1.00 0.00 C ATOM 1116 CD2 LEU A 176 10.825 -11.785 2.768 1.00 0.00 C ATOM 0 H LEU A 176 6.988 -9.225 0.881 1.00 0.00 H new ATOM 0 HA LEU A 176 7.804 -11.876 0.636 1.00 0.00 H new ATOM 0 HB2 LEU A 176 8.915 -9.500 1.435 1.00 0.00 H new ATOM 0 HB3 LEU A 176 8.837 -10.361 2.959 1.00 0.00 H new ATOM 0 HG LEU A 176 9.879 -12.098 0.883 1.00 0.00 H new ATOM 0 HD11 LEU A 176 12.001 -10.911 0.492 1.00 0.00 H new ATOM 0 HD12 LEU A 176 10.613 -10.021 -0.178 1.00 0.00 H new ATOM 0 HD13 LEU A 176 11.359 -9.489 1.348 1.00 0.00 H new ATOM 0 HD21 LEU A 176 11.733 -12.320 2.491 1.00 0.00 H new ATOM 0 HD22 LEU A 176 11.080 -10.954 3.426 1.00 0.00 H new ATOM 0 HD23 LEU A 176 10.148 -12.464 3.287 1.00 0.00 H new ATOM 1128 N ILE A 177 6.291 -11.193 3.504 1.00 0.00 N ATOM 1129 CA ILE A 177 5.614 -11.793 4.651 1.00 0.00 C ATOM 1130 C ILE A 177 4.426 -12.635 4.185 1.00 0.00 C ATOM 1131 O ILE A 177 4.232 -13.758 4.651 1.00 0.00 O ATOM 1132 CB ILE A 177 5.125 -10.721 5.652 1.00 0.00 C ATOM 1133 CG1 ILE A 177 6.313 -9.948 6.230 1.00 0.00 C ATOM 1134 CG2 ILE A 177 4.318 -11.363 6.773 1.00 0.00 C ATOM 1135 CD1 ILE A 177 5.950 -8.563 6.722 1.00 0.00 C ATOM 0 H ILE A 177 6.228 -10.176 3.466 1.00 0.00 H new ATOM 0 HA ILE A 177 6.338 -12.429 5.160 1.00 0.00 H new ATOM 0 HB ILE A 177 4.481 -10.023 5.118 1.00 0.00 H new ATOM 0 HG12 ILE A 177 6.740 -10.518 7.055 1.00 0.00 H new ATOM 0 HG13 ILE A 177 7.087 -9.863 5.467 1.00 0.00 H new ATOM 0 HG21 ILE A 177 3.983 -10.592 7.467 1.00 0.00 H new ATOM 0 HG22 ILE A 177 3.452 -11.874 6.352 1.00 0.00 H new ATOM 0 HG23 ILE A 177 4.941 -12.083 7.303 1.00 0.00 H new ATOM 0 HD11 ILE A 177 6.839 -8.073 7.118 1.00 0.00 H new ATOM 0 HD12 ILE A 177 5.550 -7.976 5.895 1.00 0.00 H new ATOM 0 HD13 ILE A 177 5.199 -8.641 7.508 1.00 0.00 H new ATOM 1147 N ILE A 178 3.645 -12.088 3.247 1.00 0.00 N ATOM 1148 CA ILE A 178 2.488 -12.795 2.694 1.00 0.00 C ATOM 1149 C ILE A 178 2.917 -14.149 2.128 1.00 0.00 C ATOM 1150 O ILE A 178 2.328 -15.185 2.446 1.00 0.00 O ATOM 1151 CB ILE A 178 1.804 -11.966 1.581 1.00 0.00 C ATOM 1152 CG1 ILE A 178 1.054 -10.775 2.183 1.00 0.00 C ATOM 1153 CG2 ILE A 178 0.853 -12.830 0.763 1.00 0.00 C ATOM 1154 CD1 ILE A 178 0.843 -9.639 1.206 1.00 0.00 C ATOM 0 H ILE A 178 3.794 -11.158 2.856 1.00 0.00 H new ATOM 0 HA ILE A 178 1.774 -12.946 3.503 1.00 0.00 H new ATOM 0 HB ILE A 178 2.581 -11.590 0.916 1.00 0.00 H new ATOM 0 HG12 ILE A 178 0.085 -11.114 2.549 1.00 0.00 H new ATOM 0 HG13 ILE A 178 1.609 -10.404 3.045 1.00 0.00 H new ATOM 0 HG21 ILE A 178 0.386 -12.223 -0.012 1.00 0.00 H new ATOM 0 HG22 ILE A 178 1.409 -13.645 0.300 1.00 0.00 H new ATOM 0 HG23 ILE A 178 0.083 -13.241 1.415 1.00 0.00 H new ATOM 0 HD11 ILE A 178 0.306 -8.829 1.700 1.00 0.00 H new ATOM 0 HD12 ILE A 178 1.809 -9.274 0.858 1.00 0.00 H new ATOM 0 HD13 ILE A 178 0.262 -9.994 0.355 1.00 0.00 H new ATOM 1166 N MET A 179 3.959 -14.127 1.297 1.00 0.00 N ATOM 1167 CA MET A 179 4.493 -15.344 0.692 1.00 0.00 C ATOM 1168 C MET A 179 5.128 -16.243 1.753 1.00 0.00 C ATOM 1169 O MET A 179 4.869 -17.445 1.792 1.00 0.00 O ATOM 1170 CB MET A 179 5.526 -14.991 -0.384 1.00 0.00 C ATOM 1171 CG MET A 179 5.786 -16.113 -1.378 1.00 0.00 C ATOM 1172 SD MET A 179 4.940 -15.862 -2.952 1.00 0.00 S ATOM 1173 CE MET A 179 5.547 -14.240 -3.412 1.00 0.00 C ATOM 0 H MET A 179 4.451 -13.275 1.027 1.00 0.00 H new ATOM 0 HA MET A 179 3.668 -15.886 0.229 1.00 0.00 H new ATOM 0 HB2 MET A 179 5.185 -14.109 -0.927 1.00 0.00 H new ATOM 0 HB3 MET A 179 6.465 -14.723 0.101 1.00 0.00 H new ATOM 0 HG2 MET A 179 6.858 -16.194 -1.556 1.00 0.00 H new ATOM 0 HG3 MET A 179 5.463 -17.059 -0.944 1.00 0.00 H new ATOM 0 HE1 MET A 179 4.742 -13.511 -3.319 1.00 0.00 H new ATOM 0 HE2 MET A 179 6.369 -13.959 -2.754 1.00 0.00 H new ATOM 0 HE3 MET A 179 5.899 -14.262 -4.443 1.00 0.00 H new ATOM 1183 N MET A 180 5.955 -15.649 2.615 1.00 0.00 N ATOM 1184 CA MET A 180 6.629 -16.390 3.679 1.00 0.00 C ATOM 1185 C MET A 180 5.629 -17.117 4.581 1.00 0.00 C ATOM 1186 O MET A 180 5.812 -18.292 4.886 1.00 0.00 O ATOM 1187 CB MET A 180 7.502 -15.442 4.512 1.00 0.00 C ATOM 1188 CG MET A 180 8.040 -16.065 5.794 1.00 0.00 C ATOM 1189 SD MET A 180 9.767 -15.648 6.097 1.00 0.00 S ATOM 1190 CE MET A 180 9.617 -14.614 7.551 1.00 0.00 C ATOM 0 H MET A 180 6.174 -14.653 2.595 1.00 0.00 H new ATOM 0 HA MET A 180 7.262 -17.144 3.210 1.00 0.00 H new ATOM 0 HB2 MET A 180 8.341 -15.107 3.902 1.00 0.00 H new ATOM 0 HB3 MET A 180 6.919 -14.557 4.767 1.00 0.00 H new ATOM 0 HG2 MET A 180 7.436 -15.730 6.637 1.00 0.00 H new ATOM 0 HG3 MET A 180 7.936 -17.149 5.738 1.00 0.00 H new ATOM 0 HE1 MET A 180 10.606 -14.276 7.861 1.00 0.00 H new ATOM 0 HE2 MET A 180 8.994 -13.750 7.320 1.00 0.00 H new ATOM 0 HE3 MET A 180 9.159 -15.186 8.358 1.00 0.00 H new ATOM 1200 N VAL A 181 4.578 -16.419 5.011 1.00 0.00 N ATOM 1201 CA VAL A 181 3.569 -17.022 5.883 1.00 0.00 C ATOM 1202 C VAL A 181 2.760 -18.099 5.151 1.00 0.00 C ATOM 1203 O VAL A 181 2.523 -19.178 5.698 1.00 0.00 O ATOM 1204 CB VAL A 181 2.618 -15.958 6.490 1.00 0.00 C ATOM 1205 CG1 VAL A 181 1.648 -15.412 5.453 1.00 0.00 C ATOM 1206 CG2 VAL A 181 1.858 -16.536 7.674 1.00 0.00 C ATOM 0 H VAL A 181 4.403 -15.443 4.772 1.00 0.00 H new ATOM 0 HA VAL A 181 4.111 -17.497 6.701 1.00 0.00 H new ATOM 0 HB VAL A 181 3.233 -15.128 6.836 1.00 0.00 H new ATOM 0 HG11 VAL A 181 0.999 -14.670 5.917 1.00 0.00 H new ATOM 0 HG12 VAL A 181 2.207 -14.948 4.641 1.00 0.00 H new ATOM 0 HG13 VAL A 181 1.042 -16.227 5.057 1.00 0.00 H new ATOM 0 HG21 VAL A 181 1.196 -15.776 8.087 1.00 0.00 H new ATOM 0 HG22 VAL A 181 1.268 -17.391 7.345 1.00 0.00 H new ATOM 0 HG23 VAL A 181 2.565 -16.856 8.439 1.00 0.00 H new ATOM 1216 N LEU A 182 2.341 -17.810 3.915 1.00 0.00 N ATOM 1217 CA LEU A 182 1.569 -18.773 3.127 1.00 0.00 C ATOM 1218 C LEU A 182 2.441 -19.948 2.666 1.00 0.00 C ATOM 1219 O LEU A 182 2.085 -21.110 2.861 1.00 0.00 O ATOM 1220 CB LEU A 182 0.938 -18.080 1.912 1.00 0.00 C ATOM 1221 CG LEU A 182 -0.585 -17.922 1.961 1.00 0.00 C ATOM 1222 CD1 LEU A 182 -1.271 -19.268 1.779 1.00 0.00 C ATOM 1223 CD2 LEU A 182 -1.017 -17.277 3.269 1.00 0.00 C ATOM 0 H LEU A 182 2.522 -16.924 3.443 1.00 0.00 H new ATOM 0 HA LEU A 182 0.780 -19.169 3.766 1.00 0.00 H new ATOM 0 HB2 LEU A 182 1.385 -17.092 1.806 1.00 0.00 H new ATOM 0 HB3 LEU A 182 1.199 -18.645 1.017 1.00 0.00 H new ATOM 0 HG LEU A 182 -0.885 -17.270 1.141 1.00 0.00 H new ATOM 0 HD11 LEU A 182 -2.352 -19.134 1.817 1.00 0.00 H new ATOM 0 HD12 LEU A 182 -0.992 -19.691 0.814 1.00 0.00 H new ATOM 0 HD13 LEU A 182 -0.961 -19.945 2.575 1.00 0.00 H new ATOM 0 HD21 LEU A 182 -2.102 -17.174 3.283 1.00 0.00 H new ATOM 0 HD22 LEU A 182 -0.701 -17.902 4.104 1.00 0.00 H new ATOM 0 HD23 LEU A 182 -0.558 -16.292 3.358 1.00 0.00 H new