USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, rem=0, adj=6 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= 0.0203 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 100:sc= 1.11 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= 0 X(o=0,f=-0.007) USER MOD Single : A 175 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 179 MET CE :methyl -143:sc= -3.58 (180deg=-5.25!) USER MOD Single : A 180 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 237 N LEU A 14 -0.316 -16.072 -6.027 1.00 0.00 N ATOM 238 CA LEU A 14 -0.932 -15.573 -7.264 1.00 0.00 C ATOM 239 C LEU A 14 -2.271 -14.885 -6.980 1.00 0.00 C ATOM 240 O LEU A 14 -2.490 -13.746 -7.395 1.00 0.00 O ATOM 241 CB LEU A 14 -1.116 -16.708 -8.281 1.00 0.00 C ATOM 242 CG LEU A 14 -0.781 -16.347 -9.730 1.00 0.00 C ATOM 243 CD1 LEU A 14 0.637 -15.809 -9.836 1.00 0.00 C ATOM 244 CD2 LEU A 14 -0.957 -17.557 -10.634 1.00 0.00 C ATOM 0 HA LEU A 14 -0.257 -14.833 -7.693 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.491 -17.549 -7.979 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.151 -17.048 -8.238 1.00 0.00 H new ATOM 0 HG LEU A 14 -1.469 -15.567 -10.055 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.854 -15.559 -10.874 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.734 -14.916 -9.219 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.340 -16.567 -9.491 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.715 -17.282 -11.661 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.293 -18.356 -10.306 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.990 -17.901 -10.585 1.00 0.00 H new ATOM 256 N THR A 15 -3.154 -15.569 -6.249 1.00 0.00 N ATOM 257 CA THR A 15 -4.460 -15.007 -5.893 1.00 0.00 C ATOM 258 C THR A 15 -4.287 -13.858 -4.905 1.00 0.00 C ATOM 259 O THR A 15 -4.786 -12.749 -5.123 1.00 0.00 O ATOM 260 CB THR A 15 -5.347 -16.090 -5.275 1.00 0.00 C ATOM 261 OG1 THR A 15 -4.610 -16.854 -4.330 1.00 0.00 O ATOM 262 CG2 THR A 15 -5.918 -17.050 -6.296 1.00 0.00 C ATOM 0 H THR A 15 -2.990 -16.510 -5.893 1.00 0.00 H new ATOM 0 HA THR A 15 -4.935 -14.629 -6.798 1.00 0.00 H new ATOM 0 HB THR A 15 -6.172 -15.559 -4.801 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.190 -17.542 -3.942 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.537 -17.792 -5.791 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.525 -16.499 -7.014 1.00 0.00 H new ATOM 0 HG23 THR A 15 -5.104 -17.552 -6.819 1.00 0.00 H new ATOM 270 N LEU A 16 -3.540 -14.124 -3.834 1.00 0.00 N ATOM 271 CA LEU A 16 -3.260 -13.110 -2.823 1.00 0.00 C ATOM 272 C LEU A 16 -2.417 -11.998 -3.435 1.00 0.00 C ATOM 273 O LEU A 16 -2.704 -10.816 -3.251 1.00 0.00 O ATOM 274 CB LEU A 16 -2.534 -13.730 -1.622 1.00 0.00 C ATOM 275 CG LEU A 16 -3.435 -14.121 -0.448 1.00 0.00 C ATOM 276 CD1 LEU A 16 -4.329 -15.290 -0.824 1.00 0.00 C ATOM 277 CD2 LEU A 16 -2.597 -14.467 0.771 1.00 0.00 C ATOM 0 H LEU A 16 -3.119 -15.034 -3.646 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.203 -12.693 -2.471 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.999 -14.617 -1.960 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.786 -13.023 -1.265 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.069 -13.268 -0.204 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.961 -15.552 0.024 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.956 -15.011 -1.671 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.712 -16.147 -1.095 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.253 -14.743 1.597 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.939 -15.304 0.535 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.997 -13.603 1.057 1.00 0.00 H new ATOM 289 N ILE A 17 -1.386 -12.394 -4.189 1.00 0.00 N ATOM 290 CA ILE A 17 -0.505 -11.438 -4.859 1.00 0.00 C ATOM 291 C ILE A 17 -1.318 -10.499 -5.748 1.00 0.00 C ATOM 292 O ILE A 17 -1.154 -9.281 -5.684 1.00 0.00 O ATOM 293 CB ILE A 17 0.577 -12.146 -5.710 1.00 0.00 C ATOM 294 CG1 ILE A 17 1.377 -13.133 -4.855 1.00 0.00 C ATOM 295 CG2 ILE A 17 1.511 -11.122 -6.341 1.00 0.00 C ATOM 296 CD1 ILE A 17 2.429 -13.897 -5.633 1.00 0.00 C ATOM 0 H ILE A 17 -1.143 -13.372 -4.349 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.002 -10.865 -4.081 1.00 0.00 H new ATOM 0 HB ILE A 17 0.077 -12.701 -6.504 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.861 -12.589 -4.044 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.689 -13.843 -4.396 1.00 0.00 H new ATOM 0 HG21 ILE A 17 2.266 -11.636 -6.936 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.937 -10.453 -6.982 1.00 0.00 H new ATOM 0 HG23 ILE A 17 1.999 -10.543 -5.557 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.955 -14.577 -4.963 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.950 -14.469 -6.427 1.00 0.00 H new ATOM 0 HD13 ILE A 17 3.140 -13.195 -6.070 1.00 0.00 H new ATOM 308 N PHE A 18 -2.213 -11.067 -6.561 1.00 0.00 N ATOM 309 CA PHE A 18 -3.065 -10.264 -7.437 1.00 0.00 C ATOM 310 C PHE A 18 -3.887 -9.274 -6.608 1.00 0.00 C ATOM 311 O PHE A 18 -3.902 -8.074 -6.892 1.00 0.00 O ATOM 312 CB PHE A 18 -3.993 -11.167 -8.260 1.00 0.00 C ATOM 313 CG PHE A 18 -4.994 -10.408 -9.085 1.00 0.00 C ATOM 314 CD1 PHE A 18 -4.672 -9.973 -10.361 1.00 0.00 C ATOM 315 CD2 PHE A 18 -6.253 -10.125 -8.582 1.00 0.00 C ATOM 316 CE1 PHE A 18 -5.590 -9.271 -11.119 1.00 0.00 C ATOM 317 CE2 PHE A 18 -7.174 -9.425 -9.335 1.00 0.00 C ATOM 318 CZ PHE A 18 -6.843 -8.996 -10.606 1.00 0.00 C ATOM 0 H PHE A 18 -2.365 -12.073 -6.630 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.429 -9.706 -8.124 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.389 -11.790 -8.919 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.525 -11.838 -7.586 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.694 -10.185 -10.767 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -6.517 -10.456 -7.589 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.328 -8.937 -12.112 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -8.153 -9.213 -8.931 1.00 0.00 H new ATOM 0 HZ PHE A 18 -7.562 -8.447 -11.197 1.00 0.00 H new ATOM 328 N LEU A 19 -4.550 -9.786 -5.566 1.00 0.00 N ATOM 329 CA LEU A 19 -5.355 -8.945 -4.679 1.00 0.00 C ATOM 330 C LEU A 19 -4.500 -7.823 -4.084 1.00 0.00 C ATOM 331 O LEU A 19 -4.905 -6.659 -4.073 1.00 0.00 O ATOM 332 CB LEU A 19 -5.978 -9.788 -3.561 1.00 0.00 C ATOM 333 CG LEU A 19 -7.467 -10.095 -3.736 1.00 0.00 C ATOM 334 CD1 LEU A 19 -7.841 -11.361 -2.984 1.00 0.00 C ATOM 335 CD2 LEU A 19 -8.311 -8.926 -3.258 1.00 0.00 C ATOM 0 H LEU A 19 -4.544 -10.775 -5.318 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.158 -8.497 -5.265 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.434 -10.730 -3.491 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.839 -9.268 -2.613 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.663 -10.252 -4.797 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.903 -11.564 -3.119 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.259 -12.198 -3.369 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.629 -11.230 -1.923 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -9.367 -9.162 -3.390 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.110 -8.739 -2.203 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.063 -8.037 -3.838 1.00 0.00 H new ATOM 347 N ILE A 20 -3.306 -8.183 -3.606 1.00 0.00 N ATOM 348 CA ILE A 20 -2.380 -7.210 -3.028 1.00 0.00 C ATOM 349 C ILE A 20 -1.978 -6.166 -4.068 1.00 0.00 C ATOM 350 O ILE A 20 -2.003 -4.969 -3.792 1.00 0.00 O ATOM 351 CB ILE A 20 -1.107 -7.890 -2.473 1.00 0.00 C ATOM 352 CG1 ILE A 20 -1.464 -8.878 -1.362 1.00 0.00 C ATOM 353 CG2 ILE A 20 -0.126 -6.847 -1.953 1.00 0.00 C ATOM 354 CD1 ILE A 20 -0.494 -10.032 -1.248 1.00 0.00 C ATOM 0 H ILE A 20 -2.959 -9.142 -3.609 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.901 -6.725 -2.203 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.633 -8.439 -3.287 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.498 -8.347 -0.411 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.464 -9.271 -1.543 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.763 -7.345 -1.567 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.157 -6.177 -2.765 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.596 -6.272 -1.155 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.808 -10.693 -0.440 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.477 -10.587 -2.186 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.504 -9.649 -1.036 1.00 0.00 H new ATOM 366 N LEU A 21 -1.620 -6.628 -5.268 1.00 0.00 N ATOM 367 CA LEU A 21 -1.224 -5.735 -6.357 1.00 0.00 C ATOM 368 C LEU A 21 -2.320 -4.705 -6.637 1.00 0.00 C ATOM 369 O LEU A 21 -2.049 -3.500 -6.724 1.00 0.00 O ATOM 370 CB LEU A 21 -0.924 -6.549 -7.621 1.00 0.00 C ATOM 371 CG LEU A 21 -0.254 -5.771 -8.756 1.00 0.00 C ATOM 372 CD1 LEU A 21 0.857 -6.596 -9.384 1.00 0.00 C ATOM 373 CD2 LEU A 21 -1.280 -5.377 -9.804 1.00 0.00 C ATOM 0 H LEU A 21 -1.597 -7.619 -5.510 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.322 -5.201 -6.057 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.283 -7.388 -7.350 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.858 -6.969 -7.993 1.00 0.00 H new ATOM 0 HG LEU A 21 0.184 -4.863 -8.341 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.322 -6.027 -10.189 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.606 -6.834 -8.628 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.441 -7.520 -9.786 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.788 -4.824 -10.605 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.744 -6.274 -10.214 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.045 -4.749 -9.347 1.00 0.00 H new ATOM 385 N ALA A 22 -3.560 -5.181 -6.764 1.00 0.00 N ATOM 386 CA ALA A 22 -4.699 -4.302 -7.019 1.00 0.00 C ATOM 387 C ALA A 22 -4.960 -3.387 -5.820 1.00 0.00 C ATOM 388 O ALA A 22 -5.073 -2.169 -5.975 1.00 0.00 O ATOM 389 CB ALA A 22 -5.938 -5.124 -7.350 1.00 0.00 C ATOM 0 H ALA A 22 -3.799 -6.170 -6.694 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.462 -3.673 -7.877 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -6.779 -4.456 -7.538 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.748 -5.727 -8.238 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -6.175 -5.779 -6.511 1.00 0.00 H new ATOM 395 N SER A 23 -5.041 -3.979 -4.625 1.00 0.00 N ATOM 396 CA SER A 23 -5.275 -3.216 -3.394 1.00 0.00 C ATOM 397 C SER A 23 -4.230 -2.111 -3.233 1.00 0.00 C ATOM 398 O SER A 23 -4.571 -0.945 -3.023 1.00 0.00 O ATOM 399 CB SER A 23 -5.246 -4.146 -2.177 1.00 0.00 C ATOM 400 OG SER A 23 -5.901 -3.554 -1.067 1.00 0.00 O ATOM 0 H SER A 23 -4.948 -4.985 -4.483 1.00 0.00 H new ATOM 0 HA SER A 23 -6.260 -2.754 -3.463 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.728 -5.091 -2.426 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.213 -4.374 -1.914 1.00 0.00 H new ATOM 0 HG SER A 23 -5.870 -4.168 -0.304 1.00 0.00 H new ATOM 406 N VAL A 24 -2.955 -2.485 -3.362 1.00 0.00 N ATOM 407 CA VAL A 24 -1.854 -1.529 -3.259 1.00 0.00 C ATOM 408 C VAL A 24 -2.001 -0.439 -4.319 1.00 0.00 C ATOM 409 O VAL A 24 -1.906 0.750 -4.013 1.00 0.00 O ATOM 410 CB VAL A 24 -0.482 -2.232 -3.410 1.00 0.00 C ATOM 411 CG1 VAL A 24 0.608 -1.248 -3.810 1.00 0.00 C ATOM 412 CG2 VAL A 24 -0.104 -2.941 -2.118 1.00 0.00 C ATOM 0 H VAL A 24 -2.661 -3.446 -3.538 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.896 -1.076 -2.269 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.574 -2.971 -4.206 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.557 -1.776 -3.907 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.350 -0.787 -4.764 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.699 -0.475 -3.046 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.862 -3.430 -2.241 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.043 -2.214 -1.308 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.861 -3.688 -1.878 1.00 0.00 H new ATOM 422 N THR A 25 -2.260 -0.853 -5.562 1.00 0.00 N ATOM 423 CA THR A 25 -2.448 0.090 -6.666 1.00 0.00 C ATOM 424 C THR A 25 -3.555 1.086 -6.322 1.00 0.00 C ATOM 425 O THR A 25 -3.364 2.303 -6.420 1.00 0.00 O ATOM 426 CB THR A 25 -2.798 -0.658 -7.958 1.00 0.00 C ATOM 427 OG1 THR A 25 -1.807 -1.623 -8.268 1.00 0.00 O ATOM 428 CG2 THR A 25 -2.932 0.247 -9.162 1.00 0.00 C ATOM 0 H THR A 25 -2.344 -1.834 -5.828 1.00 0.00 H new ATOM 0 HA THR A 25 -1.516 0.633 -6.820 1.00 0.00 H new ATOM 0 HB THR A 25 -3.763 -1.125 -7.760 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.113 -2.509 -7.983 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.180 -0.350 -10.040 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.722 0.976 -8.983 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.990 0.768 -9.332 1.00 0.00 H new ATOM 436 N TRP A 26 -4.702 0.557 -5.889 1.00 0.00 N ATOM 437 CA TRP A 26 -5.839 1.389 -5.495 1.00 0.00 C ATOM 438 C TRP A 26 -5.431 2.334 -4.366 1.00 0.00 C ATOM 439 O TRP A 26 -5.675 3.541 -4.432 1.00 0.00 O ATOM 440 CB TRP A 26 -7.012 0.508 -5.045 1.00 0.00 C ATOM 441 CG TRP A 26 -8.049 0.287 -6.107 1.00 0.00 C ATOM 442 CD1 TRP A 26 -8.697 1.244 -6.837 1.00 0.00 C ATOM 443 CD2 TRP A 26 -8.565 -0.973 -6.551 1.00 0.00 C ATOM 444 NE1 TRP A 26 -9.584 0.653 -7.707 1.00 0.00 N ATOM 445 CE2 TRP A 26 -9.519 -0.706 -7.551 1.00 0.00 C ATOM 446 CE3 TRP A 26 -8.311 -2.303 -6.200 1.00 0.00 C ATOM 447 CZ2 TRP A 26 -10.218 -1.718 -8.203 1.00 0.00 C ATOM 448 CZ3 TRP A 26 -9.007 -3.307 -6.848 1.00 0.00 C ATOM 449 CH2 TRP A 26 -9.950 -3.010 -7.839 1.00 0.00 C ATOM 0 H TRP A 26 -4.867 -0.446 -5.803 1.00 0.00 H new ATOM 0 HA TRP A 26 -6.154 1.980 -6.355 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -6.625 -0.458 -4.722 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -7.486 0.967 -4.178 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -8.536 2.308 -6.744 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -10.191 1.147 -8.361 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -7.585 -2.541 -5.437 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -10.946 -1.492 -8.968 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -8.820 -4.338 -6.585 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -10.477 -3.817 -8.326 1.00 0.00 H new ATOM 460 N LEU A 27 -4.790 1.772 -3.335 1.00 0.00 N ATOM 461 CA LEU A 27 -4.326 2.552 -2.190 1.00 0.00 C ATOM 462 C LEU A 27 -3.421 3.697 -2.645 1.00 0.00 C ATOM 463 O LEU A 27 -3.633 4.851 -2.269 1.00 0.00 O ATOM 464 CB LEU A 27 -3.578 1.648 -1.204 1.00 0.00 C ATOM 465 CG LEU A 27 -3.034 2.350 0.043 1.00 0.00 C ATOM 466 CD1 LEU A 27 -3.386 1.562 1.293 1.00 0.00 C ATOM 467 CD2 LEU A 27 -1.530 2.534 -0.063 1.00 0.00 C ATOM 0 H LEU A 27 -4.582 0.775 -3.274 1.00 0.00 H new ATOM 0 HA LEU A 27 -5.196 2.979 -1.691 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -4.249 0.849 -0.888 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.746 1.177 -1.728 1.00 0.00 H new ATOM 0 HG LEU A 27 -3.497 3.334 0.114 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.992 2.075 2.170 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -4.470 1.479 1.378 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -2.950 0.565 1.230 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.161 3.035 0.832 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.050 1.560 -0.158 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.298 3.140 -0.939 1.00 0.00 H new ATOM 479 N LEU A 28 -2.421 3.371 -3.470 1.00 0.00 N ATOM 480 CA LEU A 28 -1.494 4.376 -3.989 1.00 0.00 C ATOM 481 C LEU A 28 -2.258 5.449 -4.763 1.00 0.00 C ATOM 482 O LEU A 28 -2.098 6.646 -4.506 1.00 0.00 O ATOM 483 CB LEU A 28 -0.435 3.721 -4.883 1.00 0.00 C ATOM 484 CG LEU A 28 0.978 4.282 -4.725 1.00 0.00 C ATOM 485 CD1 LEU A 28 2.014 3.231 -5.091 1.00 0.00 C ATOM 486 CD2 LEU A 28 1.154 5.527 -5.579 1.00 0.00 C ATOM 0 H LEU A 28 -2.235 2.421 -3.791 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.987 4.848 -3.148 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.412 2.652 -4.670 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.740 3.832 -5.924 1.00 0.00 H new ATOM 0 HG LEU A 28 1.125 4.558 -3.681 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.014 3.649 -4.972 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.902 2.366 -4.437 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.870 2.923 -6.127 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.166 5.914 -5.455 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.988 5.276 -6.627 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.435 6.285 -5.269 1.00 0.00 H new ATOM 498 N SER A 29 -3.117 5.008 -5.690 1.00 0.00 N ATOM 499 CA SER A 29 -3.940 5.930 -6.477 1.00 0.00 C ATOM 500 C SER A 29 -4.709 6.859 -5.540 1.00 0.00 C ATOM 501 O SER A 29 -4.700 8.082 -5.710 1.00 0.00 O ATOM 502 CB SER A 29 -4.915 5.152 -7.368 1.00 0.00 C ATOM 503 OG SER A 29 -5.421 5.971 -8.412 1.00 0.00 O ATOM 0 H SER A 29 -3.259 4.023 -5.912 1.00 0.00 H new ATOM 0 HA SER A 29 -3.289 6.525 -7.118 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.410 4.285 -7.794 1.00 0.00 H new ATOM 0 HB3 SER A 29 -5.741 4.775 -6.765 1.00 0.00 H new ATOM 0 HG SER A 29 -6.039 5.450 -8.966 1.00 0.00 H new ATOM 509 N SER A 30 -5.346 6.267 -4.526 1.00 0.00 N ATOM 510 CA SER A 30 -6.090 7.038 -3.530 1.00 0.00 C ATOM 511 C SER A 30 -5.155 8.027 -2.836 1.00 0.00 C ATOM 512 O SER A 30 -5.473 9.209 -2.709 1.00 0.00 O ATOM 513 CB SER A 30 -6.733 6.103 -2.500 1.00 0.00 C ATOM 514 OG SER A 30 -7.059 6.800 -1.308 1.00 0.00 O ATOM 0 H SER A 30 -5.361 5.258 -4.374 1.00 0.00 H new ATOM 0 HA SER A 30 -6.882 7.592 -4.034 1.00 0.00 H new ATOM 0 HB2 SER A 30 -7.634 5.657 -2.922 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.050 5.285 -2.271 1.00 0.00 H new ATOM 0 HG SER A 30 -7.469 6.181 -0.669 1.00 0.00 H new ATOM 520 N PHE A 31 -3.982 7.533 -2.419 1.00 0.00 N ATOM 521 CA PHE A 31 -2.972 8.370 -1.765 1.00 0.00 C ATOM 522 C PHE A 31 -2.656 9.596 -2.626 1.00 0.00 C ATOM 523 O PHE A 31 -2.598 10.719 -2.125 1.00 0.00 O ATOM 524 CB PHE A 31 -1.695 7.561 -1.510 1.00 0.00 C ATOM 525 CG PHE A 31 -1.526 7.132 -0.079 1.00 0.00 C ATOM 526 CD1 PHE A 31 -2.187 6.017 0.409 1.00 0.00 C ATOM 527 CD2 PHE A 31 -0.702 7.844 0.776 1.00 0.00 C ATOM 528 CE1 PHE A 31 -2.031 5.621 1.724 1.00 0.00 C ATOM 529 CE2 PHE A 31 -0.542 7.453 2.093 1.00 0.00 C ATOM 530 CZ PHE A 31 -1.207 6.340 2.566 1.00 0.00 C ATOM 0 H PHE A 31 -3.710 6.556 -2.524 1.00 0.00 H new ATOM 0 HA PHE A 31 -3.370 8.709 -0.808 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -1.703 6.676 -2.147 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.832 8.158 -1.805 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -2.832 5.450 -0.246 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -0.178 8.715 0.410 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -2.553 4.750 2.092 1.00 0.00 H new ATOM 0 HE2 PHE A 31 0.102 8.018 2.750 1.00 0.00 H new ATOM 0 HZ PHE A 31 -1.083 6.032 3.594 1.00 0.00 H new ATOM 540 N VAL A 32 -2.478 9.371 -3.929 1.00 0.00 N ATOM 541 CA VAL A 32 -2.197 10.459 -4.868 1.00 0.00 C ATOM 542 C VAL A 32 -3.370 11.446 -4.911 1.00 0.00 C ATOM 543 O VAL A 32 -3.177 12.669 -4.882 1.00 0.00 O ATOM 544 CB VAL A 32 -1.934 9.927 -6.297 1.00 0.00 C ATOM 545 CG1 VAL A 32 -1.467 11.050 -7.213 1.00 0.00 C ATOM 546 CG2 VAL A 32 -0.914 8.798 -6.277 1.00 0.00 C ATOM 0 H VAL A 32 -2.523 8.447 -4.358 1.00 0.00 H new ATOM 0 HA VAL A 32 -1.299 10.965 -4.514 1.00 0.00 H new ATOM 0 HB VAL A 32 -2.872 9.532 -6.687 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -1.288 10.654 -8.212 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -2.234 11.823 -7.261 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -0.544 11.478 -6.822 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -0.746 8.441 -7.293 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.025 9.163 -5.861 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -1.289 7.980 -5.662 1.00 0.00 H new ATOM 556 N ALA A 33 -4.589 10.904 -4.971 1.00 0.00 N ATOM 557 CA ALA A 33 -5.800 11.721 -5.009 1.00 0.00 C ATOM 558 C ALA A 33 -6.045 12.416 -3.666 1.00 0.00 C ATOM 559 O ALA A 33 -6.256 13.635 -3.621 1.00 0.00 O ATOM 560 CB ALA A 33 -6.998 10.861 -5.392 1.00 0.00 C ATOM 0 H ALA A 33 -4.762 9.899 -4.994 1.00 0.00 H new ATOM 0 HA ALA A 33 -5.664 12.496 -5.763 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -7.896 11.479 -5.418 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -6.831 10.422 -6.376 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -7.125 10.066 -4.657 1.00 0.00 H new ATOM 566 N TRP A 34 -6.001 11.646 -2.578 1.00 0.00 N ATOM 567 CA TRP A 34 -6.211 12.182 -1.229 1.00 0.00 C ATOM 568 C TRP A 34 -5.289 13.375 -0.950 1.00 0.00 C ATOM 569 O TRP A 34 -4.092 13.206 -0.708 1.00 0.00 O ATOM 570 CB TRP A 34 -5.978 11.084 -0.184 1.00 0.00 C ATOM 571 CG TRP A 34 -7.237 10.579 0.456 1.00 0.00 C ATOM 572 CD1 TRP A 34 -8.402 10.238 -0.172 1.00 0.00 C ATOM 573 CD2 TRP A 34 -7.452 10.353 1.853 1.00 0.00 C ATOM 574 NE1 TRP A 34 -9.330 9.817 0.753 1.00 0.00 N ATOM 575 CE2 TRP A 34 -8.768 9.878 2.001 1.00 0.00 C ATOM 576 CE3 TRP A 34 -6.658 10.507 2.994 1.00 0.00 C ATOM 577 CZ2 TRP A 34 -9.306 9.556 3.244 1.00 0.00 C ATOM 578 CZ3 TRP A 34 -7.194 10.186 4.227 1.00 0.00 C ATOM 579 CH2 TRP A 34 -8.508 9.716 4.343 1.00 0.00 C ATOM 0 H TRP A 34 -5.821 10.642 -2.604 1.00 0.00 H new ATOM 0 HA TRP A 34 -7.242 12.531 -1.164 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -5.462 10.249 -0.657 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -5.316 11.469 0.592 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -8.570 10.291 -1.238 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -10.280 9.510 0.544 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -5.644 10.870 2.913 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -10.319 9.192 3.337 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -6.590 10.299 5.115 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -8.899 9.475 5.320 1.00 0.00 H new ATOM 850 N ILE A 160 4.699 12.581 -6.304 1.00 0.00 N ATOM 851 CA ILE A 160 4.194 11.276 -6.736 1.00 0.00 C ATOM 852 C ILE A 160 5.240 10.181 -6.517 1.00 0.00 C ATOM 853 O ILE A 160 4.916 9.085 -6.061 1.00 0.00 O ATOM 854 CB ILE A 160 3.777 11.294 -8.226 1.00 0.00 C ATOM 855 CG1 ILE A 160 2.662 12.320 -8.459 1.00 0.00 C ATOM 856 CG2 ILE A 160 3.322 9.910 -8.674 1.00 0.00 C ATOM 857 CD1 ILE A 160 2.907 13.221 -9.649 1.00 0.00 C ATOM 0 HA ILE A 160 3.315 11.059 -6.128 1.00 0.00 H new ATOM 0 HB ILE A 160 4.645 11.581 -8.819 1.00 0.00 H new ATOM 0 HG12 ILE A 160 1.719 11.793 -8.601 1.00 0.00 H new ATOM 0 HG13 ILE A 160 2.552 12.934 -7.565 1.00 0.00 H new ATOM 0 HG21 ILE A 160 3.033 9.944 -9.724 1.00 0.00 H new ATOM 0 HG22 ILE A 160 4.138 9.199 -8.545 1.00 0.00 H new ATOM 0 HG23 ILE A 160 2.469 9.595 -8.073 1.00 0.00 H new ATOM 0 HD11 ILE A 160 2.078 13.921 -9.752 1.00 0.00 H new ATOM 0 HD12 ILE A 160 3.833 13.776 -9.501 1.00 0.00 H new ATOM 0 HD13 ILE A 160 2.987 12.617 -10.553 1.00 0.00 H new ATOM 869 N VAL A 161 6.501 10.491 -6.834 1.00 0.00 N ATOM 870 CA VAL A 161 7.593 9.535 -6.661 1.00 0.00 C ATOM 871 C VAL A 161 7.721 9.108 -5.197 1.00 0.00 C ATOM 872 O VAL A 161 7.752 7.916 -4.896 1.00 0.00 O ATOM 873 CB VAL A 161 8.940 10.119 -7.149 1.00 0.00 C ATOM 874 CG1 VAL A 161 10.101 9.213 -6.763 1.00 0.00 C ATOM 875 CG2 VAL A 161 8.915 10.333 -8.654 1.00 0.00 C ATOM 0 H VAL A 161 6.788 11.395 -7.211 1.00 0.00 H new ATOM 0 HA VAL A 161 7.353 8.662 -7.268 1.00 0.00 H new ATOM 0 HB VAL A 161 9.084 11.083 -6.661 1.00 0.00 H new ATOM 0 HG11 VAL A 161 11.035 9.648 -7.118 1.00 0.00 H new ATOM 0 HG12 VAL A 161 10.138 9.111 -5.678 1.00 0.00 H new ATOM 0 HG13 VAL A 161 9.962 8.231 -7.215 1.00 0.00 H new ATOM 0 HG21 VAL A 161 9.871 10.744 -8.979 1.00 0.00 H new ATOM 0 HG22 VAL A 161 8.741 9.380 -9.154 1.00 0.00 H new ATOM 0 HG23 VAL A 161 8.115 11.028 -8.909 1.00 0.00 H new ATOM 885 N ALA A 162 7.770 10.084 -4.288 1.00 0.00 N ATOM 886 CA ALA A 162 7.875 9.797 -2.857 1.00 0.00 C ATOM 887 C ALA A 162 6.626 9.066 -2.360 1.00 0.00 C ATOM 888 O ALA A 162 6.723 8.017 -1.715 1.00 0.00 O ATOM 889 CB ALA A 162 8.092 11.084 -2.073 1.00 0.00 C ATOM 0 H ALA A 162 7.739 11.077 -4.517 1.00 0.00 H new ATOM 0 HA ALA A 162 8.735 9.147 -2.698 1.00 0.00 H new ATOM 0 HB1 ALA A 162 8.168 10.854 -1.010 1.00 0.00 H new ATOM 0 HB2 ALA A 162 9.012 11.563 -2.407 1.00 0.00 H new ATOM 0 HB3 ALA A 162 7.251 11.757 -2.239 1.00 0.00 H new ATOM 895 N GLY A 163 5.456 9.622 -2.686 1.00 0.00 N ATOM 896 CA GLY A 163 4.192 9.014 -2.291 1.00 0.00 C ATOM 897 C GLY A 163 4.065 7.590 -2.788 1.00 0.00 C ATOM 898 O GLY A 163 3.642 6.709 -2.047 1.00 0.00 O ATOM 0 H GLY A 163 5.362 10.487 -3.219 1.00 0.00 H new ATOM 0 HA2 GLY A 163 4.108 9.027 -1.204 1.00 0.00 H new ATOM 0 HA3 GLY A 163 3.366 9.609 -2.682 1.00 0.00 H new ATOM 902 N GLN A 164 4.451 7.366 -4.044 1.00 0.00 N ATOM 903 CA GLN A 164 4.408 6.035 -4.647 1.00 0.00 C ATOM 904 C GLN A 164 5.479 5.129 -4.034 1.00 0.00 C ATOM 905 O GLN A 164 5.237 3.947 -3.791 1.00 0.00 O ATOM 906 CB GLN A 164 4.602 6.142 -6.165 1.00 0.00 C ATOM 907 CG GLN A 164 4.755 4.799 -6.871 1.00 0.00 C ATOM 908 CD GLN A 164 5.934 4.773 -7.826 1.00 0.00 C ATOM 909 OE1 GLN A 164 6.049 5.617 -8.711 1.00 0.00 O ATOM 910 NE2 GLN A 164 6.819 3.802 -7.651 1.00 0.00 N ATOM 0 H GLN A 164 4.799 8.095 -4.667 1.00 0.00 H new ATOM 0 HA GLN A 164 3.433 5.592 -4.446 1.00 0.00 H new ATOM 0 HB2 GLN A 164 3.750 6.670 -6.593 1.00 0.00 H new ATOM 0 HB3 GLN A 164 5.486 6.748 -6.365 1.00 0.00 H new ATOM 0 HG2 GLN A 164 4.878 4.013 -6.126 1.00 0.00 H new ATOM 0 HG3 GLN A 164 3.841 4.576 -7.422 1.00 0.00 H new ATOM 0 HE21 GLN A 164 6.687 3.120 -6.904 1.00 0.00 H new ATOM 0 HE22 GLN A 164 7.632 3.736 -8.263 1.00 0.00 H new ATOM 919 N LEU A 165 6.666 5.693 -3.791 1.00 0.00 N ATOM 920 CA LEU A 165 7.774 4.935 -3.208 1.00 0.00 C ATOM 921 C LEU A 165 7.450 4.453 -1.793 1.00 0.00 C ATOM 922 O LEU A 165 7.766 3.319 -1.446 1.00 0.00 O ATOM 923 CB LEU A 165 9.054 5.777 -3.191 1.00 0.00 C ATOM 924 CG LEU A 165 10.159 5.289 -4.128 1.00 0.00 C ATOM 925 CD1 LEU A 165 10.018 5.924 -5.500 1.00 0.00 C ATOM 926 CD2 LEU A 165 11.526 5.594 -3.540 1.00 0.00 C ATOM 0 H LEU A 165 6.883 6.670 -3.989 1.00 0.00 H new ATOM 0 HA LEU A 165 7.930 4.057 -3.835 1.00 0.00 H new ATOM 0 HB2 LEU A 165 8.800 6.803 -3.456 1.00 0.00 H new ATOM 0 HB3 LEU A 165 9.444 5.798 -2.173 1.00 0.00 H new ATOM 0 HG LEU A 165 10.062 4.209 -4.239 1.00 0.00 H new ATOM 0 HD11 LEU A 165 10.814 5.563 -6.151 1.00 0.00 H new ATOM 0 HD12 LEU A 165 9.051 5.657 -5.927 1.00 0.00 H new ATOM 0 HD13 LEU A 165 10.087 7.008 -5.408 1.00 0.00 H new ATOM 0 HD21 LEU A 165 12.301 5.240 -4.219 1.00 0.00 H new ATOM 0 HD22 LEU A 165 11.630 6.670 -3.400 1.00 0.00 H new ATOM 0 HD23 LEU A 165 11.629 5.091 -2.578 1.00 0.00 H new ATOM 938 N ILE A 166 6.830 5.315 -0.979 1.00 0.00 N ATOM 939 CA ILE A 166 6.476 4.958 0.403 1.00 0.00 C ATOM 940 C ILE A 166 5.889 3.538 0.492 1.00 0.00 C ATOM 941 O ILE A 166 6.470 2.661 1.142 1.00 0.00 O ATOM 942 CB ILE A 166 5.485 5.978 1.017 1.00 0.00 C ATOM 943 CG1 ILE A 166 6.178 7.321 1.242 1.00 0.00 C ATOM 944 CG2 ILE A 166 4.911 5.459 2.327 1.00 0.00 C ATOM 945 CD1 ILE A 166 5.249 8.507 1.114 1.00 0.00 C ATOM 0 H ILE A 166 6.563 6.261 -1.250 1.00 0.00 H new ATOM 0 HA ILE A 166 7.401 4.983 0.979 1.00 0.00 H new ATOM 0 HB ILE A 166 4.663 6.116 0.315 1.00 0.00 H new ATOM 0 HG12 ILE A 166 6.628 7.327 2.235 1.00 0.00 H new ATOM 0 HG13 ILE A 166 6.991 7.427 0.523 1.00 0.00 H new ATOM 0 HG21 ILE A 166 4.218 6.194 2.737 1.00 0.00 H new ATOM 0 HG22 ILE A 166 4.382 4.523 2.147 1.00 0.00 H new ATOM 0 HG23 ILE A 166 5.721 5.288 3.036 1.00 0.00 H new ATOM 0 HD11 ILE A 166 5.808 9.427 1.286 1.00 0.00 H new ATOM 0 HD12 ILE A 166 4.819 8.526 0.113 1.00 0.00 H new ATOM 0 HD13 ILE A 166 4.450 8.425 1.851 1.00 0.00 H new ATOM 957 N PRO A 167 4.737 3.282 -0.174 1.00 0.00 N ATOM 958 CA PRO A 167 4.102 1.958 -0.170 1.00 0.00 C ATOM 959 C PRO A 167 4.965 0.906 -0.865 1.00 0.00 C ATOM 960 O PRO A 167 4.949 -0.263 -0.487 1.00 0.00 O ATOM 961 CB PRO A 167 2.793 2.176 -0.936 1.00 0.00 C ATOM 962 CG PRO A 167 3.043 3.377 -1.779 1.00 0.00 C ATOM 963 CD PRO A 167 3.978 4.247 -0.989 1.00 0.00 C ATOM 0 HA PRO A 167 3.951 1.582 0.842 1.00 0.00 H new ATOM 0 HB2 PRO A 167 2.543 1.309 -1.547 1.00 0.00 H new ATOM 0 HB3 PRO A 167 1.958 2.338 -0.255 1.00 0.00 H new ATOM 0 HG2 PRO A 167 3.484 3.098 -2.736 1.00 0.00 H new ATOM 0 HG3 PRO A 167 2.113 3.901 -1.998 1.00 0.00 H new ATOM 0 HD2 PRO A 167 4.633 4.827 -1.639 1.00 0.00 H new ATOM 0 HD3 PRO A 167 3.435 4.959 -0.367 1.00 0.00 H new ATOM 971 N TRP A 168 5.729 1.328 -1.875 1.00 0.00 N ATOM 972 CA TRP A 168 6.609 0.416 -2.610 1.00 0.00 C ATOM 973 C TRP A 168 7.674 -0.177 -1.680 1.00 0.00 C ATOM 974 O TRP A 168 7.863 -1.395 -1.629 1.00 0.00 O ATOM 975 CB TRP A 168 7.272 1.152 -3.778 1.00 0.00 C ATOM 976 CG TRP A 168 7.675 0.248 -4.905 1.00 0.00 C ATOM 977 CD1 TRP A 168 8.942 0.015 -5.355 1.00 0.00 C ATOM 978 CD2 TRP A 168 6.805 -0.542 -5.725 1.00 0.00 C ATOM 979 NE1 TRP A 168 8.914 -0.873 -6.405 1.00 0.00 N ATOM 980 CE2 TRP A 168 7.614 -1.228 -6.650 1.00 0.00 C ATOM 981 CE3 TRP A 168 5.420 -0.736 -5.766 1.00 0.00 C ATOM 982 CZ2 TRP A 168 7.085 -2.093 -7.605 1.00 0.00 C ATOM 983 CZ3 TRP A 168 4.897 -1.594 -6.715 1.00 0.00 C ATOM 984 CH2 TRP A 168 5.727 -2.264 -7.623 1.00 0.00 C ATOM 0 H TRP A 168 5.756 2.294 -2.202 1.00 0.00 H new ATOM 0 HA TRP A 168 6.007 -0.402 -3.005 1.00 0.00 H new ATOM 0 HB2 TRP A 168 6.585 1.908 -4.158 1.00 0.00 H new ATOM 0 HB3 TRP A 168 8.154 1.678 -3.412 1.00 0.00 H new ATOM 0 HD1 TRP A 168 9.836 0.462 -4.946 1.00 0.00 H new ATOM 0 HE1 TRP A 168 9.728 -1.212 -6.917 1.00 0.00 H new ATOM 0 HE3 TRP A 168 4.772 -0.225 -5.069 1.00 0.00 H new ATOM 0 HZ2 TRP A 168 7.723 -2.610 -8.306 1.00 0.00 H new ATOM 0 HZ3 TRP A 168 3.829 -1.751 -6.757 1.00 0.00 H new ATOM 0 HH2 TRP A 168 5.287 -2.929 -8.352 1.00 0.00 H new ATOM 995 N LEU A 169 8.357 0.698 -0.939 1.00 0.00 N ATOM 996 CA LEU A 169 9.396 0.284 0.002 1.00 0.00 C ATOM 997 C LEU A 169 8.847 -0.723 1.012 1.00 0.00 C ATOM 998 O LEU A 169 9.433 -1.786 1.214 1.00 0.00 O ATOM 999 CB LEU A 169 9.971 1.505 0.728 1.00 0.00 C ATOM 1000 CG LEU A 169 11.414 1.353 1.216 1.00 0.00 C ATOM 1001 CD1 LEU A 169 12.387 1.902 0.188 1.00 0.00 C ATOM 1002 CD2 LEU A 169 11.601 2.058 2.550 1.00 0.00 C ATOM 0 H LEU A 169 8.206 1.706 -0.975 1.00 0.00 H new ATOM 0 HA LEU A 169 10.194 -0.199 -0.562 1.00 0.00 H new ATOM 0 HB2 LEU A 169 9.919 2.364 0.058 1.00 0.00 H new ATOM 0 HB3 LEU A 169 9.336 1.730 1.585 1.00 0.00 H new ATOM 0 HG LEU A 169 11.619 0.291 1.352 1.00 0.00 H new ATOM 0 HD11 LEU A 169 13.407 1.785 0.554 1.00 0.00 H new ATOM 0 HD12 LEU A 169 12.272 1.357 -0.749 1.00 0.00 H new ATOM 0 HD13 LEU A 169 12.181 2.959 0.020 1.00 0.00 H new ATOM 0 HD21 LEU A 169 12.632 1.940 2.882 1.00 0.00 H new ATOM 0 HD22 LEU A 169 11.376 3.118 2.436 1.00 0.00 H new ATOM 0 HD23 LEU A 169 10.929 1.622 3.289 1.00 0.00 H new ATOM 1014 N VAL A 170 7.712 -0.391 1.632 1.00 0.00 N ATOM 1015 CA VAL A 170 7.087 -1.287 2.607 1.00 0.00 C ATOM 1016 C VAL A 170 6.526 -2.542 1.922 1.00 0.00 C ATOM 1017 O VAL A 170 6.511 -3.625 2.510 1.00 0.00 O ATOM 1018 CB VAL A 170 5.965 -0.576 3.403 1.00 0.00 C ATOM 1019 CG1 VAL A 170 4.741 -0.331 2.534 1.00 0.00 C ATOM 1020 CG2 VAL A 170 5.592 -1.381 4.638 1.00 0.00 C ATOM 0 H VAL A 170 7.211 0.484 1.478 1.00 0.00 H new ATOM 0 HA VAL A 170 7.866 -1.585 3.309 1.00 0.00 H new ATOM 0 HB VAL A 170 6.346 0.394 3.723 1.00 0.00 H new ATOM 0 HG11 VAL A 170 3.972 0.169 3.122 1.00 0.00 H new ATOM 0 HG12 VAL A 170 5.016 0.297 1.687 1.00 0.00 H new ATOM 0 HG13 VAL A 170 4.357 -1.284 2.170 1.00 0.00 H new ATOM 0 HG21 VAL A 170 4.802 -0.865 5.184 1.00 0.00 H new ATOM 0 HG22 VAL A 170 5.240 -2.368 4.337 1.00 0.00 H new ATOM 0 HG23 VAL A 170 6.466 -1.488 5.280 1.00 0.00 H new ATOM 1030 N ALA A 171 6.077 -2.390 0.675 1.00 0.00 N ATOM 1031 CA ALA A 171 5.529 -3.506 -0.094 1.00 0.00 C ATOM 1032 C ALA A 171 6.578 -4.594 -0.325 1.00 0.00 C ATOM 1033 O ALA A 171 6.294 -5.778 -0.140 1.00 0.00 O ATOM 1034 CB ALA A 171 4.979 -3.009 -1.424 1.00 0.00 C ATOM 0 H ALA A 171 6.083 -1.501 0.175 1.00 0.00 H new ATOM 0 HA ALA A 171 4.716 -3.945 0.485 1.00 0.00 H new ATOM 0 HB1 ALA A 171 4.574 -3.850 -1.987 1.00 0.00 H new ATOM 0 HB2 ALA A 171 4.189 -2.280 -1.242 1.00 0.00 H new ATOM 0 HB3 ALA A 171 5.780 -2.541 -1.997 1.00 0.00 H new ATOM 1040 N LEU A 172 7.788 -4.182 -0.730 1.00 0.00 N ATOM 1041 CA LEU A 172 8.892 -5.118 -0.990 1.00 0.00 C ATOM 1042 C LEU A 172 8.883 -6.291 0.000 1.00 0.00 C ATOM 1043 O LEU A 172 8.704 -7.446 -0.400 1.00 0.00 O ATOM 1044 CB LEU A 172 10.238 -4.383 -0.932 1.00 0.00 C ATOM 1045 CG LEU A 172 10.957 -4.236 -2.275 1.00 0.00 C ATOM 1046 CD1 LEU A 172 10.560 -2.934 -2.952 1.00 0.00 C ATOM 1047 CD2 LEU A 172 12.463 -4.296 -2.082 1.00 0.00 C ATOM 0 H LEU A 172 8.028 -3.203 -0.885 1.00 0.00 H new ATOM 0 HA LEU A 172 8.752 -5.527 -1.991 1.00 0.00 H new ATOM 0 HB2 LEU A 172 10.074 -3.389 -0.515 1.00 0.00 H new ATOM 0 HB3 LEU A 172 10.894 -4.914 -0.242 1.00 0.00 H new ATOM 0 HG LEU A 172 10.658 -5.064 -2.917 1.00 0.00 H new ATOM 0 HD11 LEU A 172 11.081 -2.846 -3.906 1.00 0.00 H new ATOM 0 HD12 LEU A 172 9.484 -2.927 -3.124 1.00 0.00 H new ATOM 0 HD13 LEU A 172 10.830 -2.094 -2.312 1.00 0.00 H new ATOM 0 HD21 LEU A 172 12.958 -4.190 -3.047 1.00 0.00 H new ATOM 0 HD22 LEU A 172 12.778 -3.488 -1.422 1.00 0.00 H new ATOM 0 HD23 LEU A 172 12.735 -5.254 -1.638 1.00 0.00 H new ATOM 1059 N PRO A 173 9.062 -6.015 1.313 1.00 0.00 N ATOM 1060 CA PRO A 173 9.053 -7.061 2.342 1.00 0.00 C ATOM 1061 C PRO A 173 7.685 -7.741 2.456 1.00 0.00 C ATOM 1062 O PRO A 173 7.608 -8.961 2.587 1.00 0.00 O ATOM 1063 CB PRO A 173 9.403 -6.313 3.633 1.00 0.00 C ATOM 1064 CG PRO A 173 9.049 -4.892 3.365 1.00 0.00 C ATOM 1065 CD PRO A 173 9.273 -4.674 1.893 1.00 0.00 C ATOM 0 HA PRO A 173 9.752 -7.865 2.113 1.00 0.00 H new ATOM 0 HB2 PRO A 173 8.842 -6.706 4.481 1.00 0.00 H new ATOM 0 HB3 PRO A 173 10.461 -6.417 3.875 1.00 0.00 H new ATOM 0 HG2 PRO A 173 8.012 -4.692 3.635 1.00 0.00 H new ATOM 0 HG3 PRO A 173 9.668 -4.218 3.957 1.00 0.00 H new ATOM 0 HD2 PRO A 173 8.574 -3.945 1.484 1.00 0.00 H new ATOM 0 HD3 PRO A 173 10.277 -4.302 1.690 1.00 0.00 H new ATOM 1073 N ILE A 174 6.608 -6.946 2.383 1.00 0.00 N ATOM 1074 CA ILE A 174 5.244 -7.482 2.455 1.00 0.00 C ATOM 1075 C ILE A 174 5.065 -8.634 1.465 1.00 0.00 C ATOM 1076 O ILE A 174 4.610 -9.721 1.831 1.00 0.00 O ATOM 1077 CB ILE A 174 4.184 -6.390 2.172 1.00 0.00 C ATOM 1078 CG1 ILE A 174 4.169 -5.354 3.299 1.00 0.00 C ATOM 1079 CG2 ILE A 174 2.800 -7.005 2.006 1.00 0.00 C ATOM 1080 CD1 ILE A 174 3.430 -4.081 2.942 1.00 0.00 C ATOM 0 H ILE A 174 6.656 -5.933 2.274 1.00 0.00 H new ATOM 0 HA ILE A 174 5.096 -7.849 3.471 1.00 0.00 H new ATOM 0 HB ILE A 174 4.453 -5.893 1.240 1.00 0.00 H new ATOM 0 HG12 ILE A 174 3.708 -5.797 4.182 1.00 0.00 H new ATOM 0 HG13 ILE A 174 5.196 -5.105 3.566 1.00 0.00 H new ATOM 0 HG21 ILE A 174 2.073 -6.217 1.808 1.00 0.00 H new ATOM 0 HG22 ILE A 174 2.811 -7.706 1.172 1.00 0.00 H new ATOM 0 HG23 ILE A 174 2.524 -7.532 2.919 1.00 0.00 H new ATOM 0 HD11 ILE A 174 3.460 -3.393 3.787 1.00 0.00 H new ATOM 0 HD12 ILE A 174 3.904 -3.615 2.078 1.00 0.00 H new ATOM 0 HD13 ILE A 174 2.393 -4.317 2.703 1.00 0.00 H new ATOM 1092 N MET A 175 5.454 -8.392 0.209 1.00 0.00 N ATOM 1093 CA MET A 175 5.363 -9.409 -0.838 1.00 0.00 C ATOM 1094 C MET A 175 6.153 -10.650 -0.428 1.00 0.00 C ATOM 1095 O MET A 175 5.646 -11.774 -0.499 1.00 0.00 O ATOM 1096 CB MET A 175 5.888 -8.857 -2.170 1.00 0.00 C ATOM 1097 CG MET A 175 5.587 -9.750 -3.365 1.00 0.00 C ATOM 1098 SD MET A 175 6.903 -9.722 -4.598 1.00 0.00 S ATOM 1099 CE MET A 175 5.988 -10.131 -6.083 1.00 0.00 C ATOM 0 H MET A 175 5.835 -7.499 -0.105 1.00 0.00 H new ATOM 0 HA MET A 175 4.317 -9.684 -0.970 1.00 0.00 H new ATOM 0 HB2 MET A 175 5.450 -7.874 -2.343 1.00 0.00 H new ATOM 0 HB3 MET A 175 6.966 -8.717 -2.095 1.00 0.00 H new ATOM 0 HG2 MET A 175 5.438 -10.773 -3.021 1.00 0.00 H new ATOM 0 HG3 MET A 175 4.653 -9.430 -3.828 1.00 0.00 H new ATOM 0 HE1 MET A 175 6.668 -10.152 -6.935 1.00 0.00 H new ATOM 0 HE2 MET A 175 5.522 -11.110 -5.966 1.00 0.00 H new ATOM 0 HE3 MET A 175 5.216 -9.380 -6.253 1.00 0.00 H new ATOM 1109 N LEU A 176 7.385 -10.431 0.040 1.00 0.00 N ATOM 1110 CA LEU A 176 8.234 -11.524 0.502 1.00 0.00 C ATOM 1111 C LEU A 176 7.519 -12.291 1.614 1.00 0.00 C ATOM 1112 O LEU A 176 7.539 -13.519 1.642 1.00 0.00 O ATOM 1113 CB LEU A 176 9.583 -10.990 1.001 1.00 0.00 C ATOM 1114 CG LEU A 176 10.803 -11.427 0.182 1.00 0.00 C ATOM 1115 CD1 LEU A 176 10.948 -12.939 0.199 1.00 0.00 C ATOM 1116 CD2 LEU A 176 10.699 -10.918 -1.248 1.00 0.00 C ATOM 0 H LEU A 176 7.813 -9.508 0.107 1.00 0.00 H new ATOM 0 HA LEU A 176 8.427 -12.199 -0.332 1.00 0.00 H new ATOM 0 HB2 LEU A 176 9.543 -9.901 1.010 1.00 0.00 H new ATOM 0 HB3 LEU A 176 9.724 -11.313 2.033 1.00 0.00 H new ATOM 0 HG LEU A 176 11.692 -10.992 0.638 1.00 0.00 H new ATOM 0 HD11 LEU A 176 11.820 -13.228 -0.388 1.00 0.00 H new ATOM 0 HD12 LEU A 176 11.073 -13.281 1.226 1.00 0.00 H new ATOM 0 HD13 LEU A 176 10.055 -13.395 -0.229 1.00 0.00 H new ATOM 0 HD21 LEU A 176 11.574 -11.239 -1.813 1.00 0.00 H new ATOM 0 HD22 LEU A 176 9.799 -11.321 -1.713 1.00 0.00 H new ATOM 0 HD23 LEU A 176 10.649 -9.829 -1.244 1.00 0.00 H new ATOM 1128 N ILE A 177 6.866 -11.546 2.510 1.00 0.00 N ATOM 1129 CA ILE A 177 6.114 -12.139 3.614 1.00 0.00 C ATOM 1130 C ILE A 177 4.966 -12.995 3.072 1.00 0.00 C ATOM 1131 O ILE A 177 4.819 -14.158 3.448 1.00 0.00 O ATOM 1132 CB ILE A 177 5.572 -11.037 4.569 1.00 0.00 C ATOM 1133 CG1 ILE A 177 6.373 -11.020 5.871 1.00 0.00 C ATOM 1134 CG2 ILE A 177 4.086 -11.216 4.867 1.00 0.00 C ATOM 1135 CD1 ILE A 177 7.420 -9.928 5.922 1.00 0.00 C ATOM 0 H ILE A 177 6.844 -10.526 2.490 1.00 0.00 H new ATOM 0 HA ILE A 177 6.787 -12.779 4.185 1.00 0.00 H new ATOM 0 HB ILE A 177 5.691 -10.080 4.060 1.00 0.00 H new ATOM 0 HG12 ILE A 177 5.687 -10.894 6.709 1.00 0.00 H new ATOM 0 HG13 ILE A 177 6.861 -11.986 6.001 1.00 0.00 H new ATOM 0 HG21 ILE A 177 3.751 -10.424 5.537 1.00 0.00 H new ATOM 0 HG22 ILE A 177 3.520 -11.167 3.937 1.00 0.00 H new ATOM 0 HG23 ILE A 177 3.924 -12.185 5.340 1.00 0.00 H new ATOM 0 HD11 ILE A 177 7.949 -9.976 6.874 1.00 0.00 H new ATOM 0 HD12 ILE A 177 8.129 -10.065 5.105 1.00 0.00 H new ATOM 0 HD13 ILE A 177 6.937 -8.956 5.824 1.00 0.00 H new ATOM 1147 N ILE A 178 4.169 -12.420 2.165 1.00 0.00 N ATOM 1148 CA ILE A 178 3.050 -13.143 1.553 1.00 0.00 C ATOM 1149 C ILE A 178 3.531 -14.480 0.987 1.00 0.00 C ATOM 1150 O ILE A 178 2.880 -15.513 1.158 1.00 0.00 O ATOM 1151 CB ILE A 178 2.377 -12.318 0.431 1.00 0.00 C ATOM 1152 CG1 ILE A 178 1.837 -10.994 0.985 1.00 0.00 C ATOM 1153 CG2 ILE A 178 1.255 -13.116 -0.220 1.00 0.00 C ATOM 1154 CD1 ILE A 178 0.692 -11.163 1.962 1.00 0.00 C ATOM 0 H ILE A 178 4.278 -11.459 1.840 1.00 0.00 H new ATOM 0 HA ILE A 178 2.310 -13.318 2.334 1.00 0.00 H new ATOM 0 HB ILE A 178 3.128 -12.095 -0.327 1.00 0.00 H new ATOM 0 HG12 ILE A 178 2.648 -10.460 1.479 1.00 0.00 H new ATOM 0 HG13 ILE A 178 1.505 -10.372 0.154 1.00 0.00 H new ATOM 0 HG21 ILE A 178 0.793 -12.519 -1.007 1.00 0.00 H new ATOM 0 HG22 ILE A 178 1.662 -14.031 -0.650 1.00 0.00 H new ATOM 0 HG23 ILE A 178 0.506 -13.369 0.530 1.00 0.00 H new ATOM 0 HD11 ILE A 178 0.364 -10.184 2.311 1.00 0.00 H new ATOM 0 HD12 ILE A 178 -0.137 -11.669 1.467 1.00 0.00 H new ATOM 0 HD13 ILE A 178 1.024 -11.758 2.813 1.00 0.00 H new ATOM 1166 N MET A 179 4.690 -14.455 0.331 1.00 0.00 N ATOM 1167 CA MET A 179 5.276 -15.671 -0.230 1.00 0.00 C ATOM 1168 C MET A 179 5.774 -16.587 0.892 1.00 0.00 C ATOM 1169 O MET A 179 5.501 -17.790 0.898 1.00 0.00 O ATOM 1170 CB MET A 179 6.438 -15.320 -1.165 1.00 0.00 C ATOM 1171 CG MET A 179 6.024 -14.528 -2.393 1.00 0.00 C ATOM 1172 SD MET A 179 7.402 -14.241 -3.517 1.00 0.00 S ATOM 1173 CE MET A 179 8.111 -12.755 -2.817 1.00 0.00 C ATOM 0 H MET A 179 5.240 -13.610 0.175 1.00 0.00 H new ATOM 0 HA MET A 179 4.507 -16.192 -0.800 1.00 0.00 H new ATOM 0 HB2 MET A 179 7.179 -14.746 -0.608 1.00 0.00 H new ATOM 0 HB3 MET A 179 6.924 -16.241 -1.486 1.00 0.00 H new ATOM 0 HG2 MET A 179 5.234 -15.064 -2.919 1.00 0.00 H new ATOM 0 HG3 MET A 179 5.606 -13.571 -2.082 1.00 0.00 H new ATOM 0 HE1 MET A 179 8.465 -12.108 -3.619 1.00 0.00 H new ATOM 0 HE2 MET A 179 7.354 -12.230 -2.235 1.00 0.00 H new ATOM 0 HE3 MET A 179 8.946 -13.021 -2.169 1.00 0.00 H new ATOM 1183 N MET A 180 6.505 -15.997 1.840 1.00 0.00 N ATOM 1184 CA MET A 180 7.059 -16.727 2.982 1.00 0.00 C ATOM 1185 C MET A 180 5.978 -17.501 3.742 1.00 0.00 C ATOM 1186 O MET A 180 6.147 -18.691 4.021 1.00 0.00 O ATOM 1187 CB MET A 180 7.777 -15.758 3.925 1.00 0.00 C ATOM 1188 CG MET A 180 9.090 -16.297 4.473 1.00 0.00 C ATOM 1189 SD MET A 180 10.349 -16.493 3.198 1.00 0.00 S ATOM 1190 CE MET A 180 11.723 -17.097 4.174 1.00 0.00 C ATOM 0 H MET A 180 6.729 -15.002 1.838 1.00 0.00 H new ATOM 0 HA MET A 180 7.773 -17.454 2.596 1.00 0.00 H new ATOM 0 HB2 MET A 180 7.970 -14.825 3.395 1.00 0.00 H new ATOM 0 HB3 MET A 180 7.116 -15.520 4.759 1.00 0.00 H new ATOM 0 HG2 MET A 180 9.462 -15.622 5.244 1.00 0.00 H new ATOM 0 HG3 MET A 180 8.911 -17.260 4.952 1.00 0.00 H new ATOM 0 HE1 MET A 180 12.583 -17.267 3.526 1.00 0.00 H new ATOM 0 HE2 MET A 180 11.982 -16.359 4.934 1.00 0.00 H new ATOM 0 HE3 MET A 180 11.442 -18.033 4.658 1.00 0.00 H new ATOM 1200 N VAL A 181 4.865 -16.831 4.066 1.00 0.00 N ATOM 1201 CA VAL A 181 3.764 -17.481 4.783 1.00 0.00 C ATOM 1202 C VAL A 181 3.222 -18.661 3.981 1.00 0.00 C ATOM 1203 O VAL A 181 2.962 -19.730 4.535 1.00 0.00 O ATOM 1204 CB VAL A 181 2.617 -16.498 5.118 1.00 0.00 C ATOM 1205 CG1 VAL A 181 1.695 -16.280 3.928 1.00 0.00 C ATOM 1206 CG2 VAL A 181 1.824 -16.994 6.317 1.00 0.00 C ATOM 0 H VAL A 181 4.705 -15.848 3.845 1.00 0.00 H new ATOM 0 HA VAL A 181 4.172 -17.842 5.727 1.00 0.00 H new ATOM 0 HB VAL A 181 3.070 -15.538 5.365 1.00 0.00 H new ATOM 0 HG11 VAL A 181 0.903 -15.584 4.204 1.00 0.00 H new ATOM 0 HG12 VAL A 181 2.266 -15.868 3.096 1.00 0.00 H new ATOM 0 HG13 VAL A 181 1.254 -17.231 3.630 1.00 0.00 H new ATOM 0 HG21 VAL A 181 1.021 -16.291 6.539 1.00 0.00 H new ATOM 0 HG22 VAL A 181 1.398 -17.972 6.092 1.00 0.00 H new ATOM 0 HG23 VAL A 181 2.484 -17.076 7.181 1.00 0.00 H new ATOM 1216 N LEU A 182 3.084 -18.472 2.668 1.00 0.00 N ATOM 1217 CA LEU A 182 2.610 -19.536 1.790 1.00 0.00 C ATOM 1218 C LEU A 182 3.631 -20.670 1.764 1.00 0.00 C ATOM 1219 O LEU A 182 3.267 -21.846 1.774 1.00 0.00 O ATOM 1220 CB LEU A 182 2.369 -19.001 0.373 1.00 0.00 C ATOM 1221 CG LEU A 182 1.507 -19.889 -0.534 1.00 0.00 C ATOM 1222 CD1 LEU A 182 2.281 -21.116 -0.986 1.00 0.00 C ATOM 1223 CD2 LEU A 182 0.227 -20.300 0.176 1.00 0.00 C ATOM 0 H LEU A 182 3.294 -17.594 2.193 1.00 0.00 H new ATOM 0 HA LEU A 182 1.663 -19.915 2.174 1.00 0.00 H new ATOM 0 HB2 LEU A 182 1.895 -18.022 0.449 1.00 0.00 H new ATOM 0 HB3 LEU A 182 3.335 -18.851 -0.108 1.00 0.00 H new ATOM 0 HG LEU A 182 1.241 -19.309 -1.418 1.00 0.00 H new ATOM 0 HD11 LEU A 182 1.648 -21.729 -1.628 1.00 0.00 H new ATOM 0 HD12 LEU A 182 3.166 -20.804 -1.540 1.00 0.00 H new ATOM 0 HD13 LEU A 182 2.585 -21.696 -0.115 1.00 0.00 H new ATOM 0 HD21 LEU A 182 -0.370 -20.929 -0.485 1.00 0.00 H new ATOM 0 HD22 LEU A 182 0.475 -20.856 1.080 1.00 0.00 H new ATOM 0 HD23 LEU A 182 -0.343 -19.410 0.442 1.00 0.00 H new