USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 161 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 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 21 CYS SG : rot 69:sc= 0.38 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 178 N PRO A 12 20.228 0.749 -0.281 1.00 0.00 N ATOM 179 CA PRO A 12 21.010 1.341 0.847 1.00 0.00 C ATOM 180 C PRO A 12 22.178 0.447 1.252 1.00 0.00 C ATOM 181 O PRO A 12 23.332 0.867 1.216 1.00 0.00 O ATOM 182 CB PRO A 12 19.998 1.493 1.992 1.00 0.00 C ATOM 183 CG PRO A 12 18.822 0.660 1.612 1.00 0.00 C ATOM 184 CD PRO A 12 18.804 0.620 0.087 1.00 0.00 C ATOM 0 HA PRO A 12 21.460 2.294 0.570 1.00 0.00 H new ATOM 0 HB2 PRO A 12 20.425 1.158 2.937 1.00 0.00 H new ATOM 0 HB3 PRO A 12 19.711 2.536 2.124 1.00 0.00 H new ATOM 0 HG2 PRO A 12 18.906 -0.344 2.027 1.00 0.00 H new ATOM 0 HG3 PRO A 12 17.899 1.089 2.001 1.00 0.00 H new ATOM 0 HD2 PRO A 12 18.377 -0.311 -0.285 1.00 0.00 H new ATOM 0 HD3 PRO A 12 18.207 1.432 -0.328 1.00 0.00 H new ATOM 192 N THR A 13 21.878 -0.798 1.606 1.00 0.00 N ATOM 193 CA THR A 13 22.919 -1.731 2.039 1.00 0.00 C ATOM 194 C THR A 13 23.999 -1.953 0.971 1.00 0.00 C ATOM 195 O THR A 13 25.101 -2.397 1.292 1.00 0.00 O ATOM 196 CB THR A 13 22.288 -3.078 2.401 1.00 0.00 C ATOM 197 OG1 THR A 13 21.665 -3.631 1.251 1.00 0.00 O ATOM 198 CG2 THR A 13 21.245 -2.882 3.505 1.00 0.00 C ATOM 0 H THR A 13 20.934 -1.184 1.603 1.00 0.00 H new ATOM 0 HA THR A 13 23.402 -1.285 2.908 1.00 0.00 H new ATOM 0 HB THR A 13 23.064 -3.756 2.758 1.00 0.00 H new ATOM 0 HG1 THR A 13 21.262 -4.494 1.481 1.00 0.00 H new ATOM 0 HG21 THR A 13 20.799 -3.844 3.759 1.00 0.00 H new ATOM 0 HG22 THR A 13 21.725 -2.460 4.388 1.00 0.00 H new ATOM 0 HG23 THR A 13 20.468 -2.203 3.155 1.00 0.00 H new ATOM 206 N SER A 14 23.723 -1.591 -0.280 1.00 0.00 N ATOM 207 CA SER A 14 24.648 -1.874 -1.372 1.00 0.00 C ATOM 208 C SER A 14 25.738 -0.815 -1.386 1.00 0.00 C ATOM 209 O SER A 14 26.930 -1.118 -1.401 1.00 0.00 O ATOM 210 CB SER A 14 23.909 -1.879 -2.711 1.00 0.00 C ATOM 211 OG SER A 14 22.988 -2.962 -2.730 1.00 0.00 O ATOM 0 H SER A 14 22.872 -1.104 -0.560 1.00 0.00 H new ATOM 0 HA SER A 14 25.092 -2.858 -1.221 1.00 0.00 H new ATOM 0 HB2 SER A 14 23.383 -0.935 -2.854 1.00 0.00 H new ATOM 0 HB3 SER A 14 24.619 -1.975 -3.532 1.00 0.00 H new ATOM 0 HG SER A 14 22.510 -2.970 -3.585 1.00 0.00 H new ATOM 217 N ILE A 15 25.307 0.439 -1.325 1.00 0.00 N ATOM 218 CA ILE A 15 26.239 1.550 -1.160 1.00 0.00 C ATOM 219 C ILE A 15 27.038 1.358 0.132 1.00 0.00 C ATOM 220 O ILE A 15 28.246 1.588 0.169 1.00 0.00 O ATOM 221 CB ILE A 15 25.473 2.878 -1.110 1.00 0.00 C ATOM 222 CG1 ILE A 15 24.646 3.041 -2.388 1.00 0.00 C ATOM 223 CG2 ILE A 15 26.460 4.044 -1.004 1.00 0.00 C ATOM 224 CD1 ILE A 15 23.746 4.272 -2.262 1.00 0.00 C ATOM 0 H ILE A 15 24.326 0.712 -1.387 1.00 0.00 H new ATOM 0 HA ILE A 15 26.923 1.573 -2.008 1.00 0.00 H new ATOM 0 HB ILE A 15 24.815 2.876 -0.241 1.00 0.00 H new ATOM 0 HG12 ILE A 15 25.306 3.147 -3.249 1.00 0.00 H new ATOM 0 HG13 ILE A 15 24.040 2.151 -2.558 1.00 0.00 H new ATOM 0 HG21 ILE A 15 25.910 4.984 -0.969 1.00 0.00 H new ATOM 0 HG22 ILE A 15 27.054 3.937 -0.096 1.00 0.00 H new ATOM 0 HG23 ILE A 15 27.120 4.042 -1.871 1.00 0.00 H new ATOM 0 HD11 ILE A 15 23.158 4.387 -3.172 1.00 0.00 H new ATOM 0 HD12 ILE A 15 23.077 4.148 -1.411 1.00 0.00 H new ATOM 0 HD13 ILE A 15 24.362 5.159 -2.113 1.00 0.00 H new ATOM 236 N LEU A 16 26.360 0.893 1.180 1.00 0.00 N ATOM 237 CA LEU A 16 27.034 0.624 2.446 1.00 0.00 C ATOM 238 C LEU A 16 28.084 -0.474 2.279 1.00 0.00 C ATOM 239 O LEU A 16 29.148 -0.420 2.888 1.00 0.00 O ATOM 240 CB LEU A 16 26.014 0.206 3.508 1.00 0.00 C ATOM 241 CG LEU A 16 25.066 1.372 3.800 1.00 0.00 C ATOM 242 CD1 LEU A 16 23.919 0.886 4.688 1.00 0.00 C ATOM 243 CD2 LEU A 16 25.830 2.482 4.524 1.00 0.00 C ATOM 0 H LEU A 16 25.359 0.697 1.178 1.00 0.00 H new ATOM 0 HA LEU A 16 27.534 1.538 2.767 1.00 0.00 H new ATOM 0 HB2 LEU A 16 25.447 -0.658 3.161 1.00 0.00 H new ATOM 0 HB3 LEU A 16 26.528 -0.095 4.421 1.00 0.00 H new ATOM 0 HG LEU A 16 24.665 1.756 2.862 1.00 0.00 H new ATOM 0 HD11 LEU A 16 23.244 1.716 4.896 1.00 0.00 H new ATOM 0 HD12 LEU A 16 23.373 0.093 4.176 1.00 0.00 H new ATOM 0 HD13 LEU A 16 24.322 0.502 5.625 1.00 0.00 H new ATOM 0 HD21 LEU A 16 25.155 3.312 4.732 1.00 0.00 H new ATOM 0 HD22 LEU A 16 26.230 2.096 5.462 1.00 0.00 H new ATOM 0 HD23 LEU A 16 26.650 2.829 3.895 1.00 0.00 H new ATOM 255 N LEU A 17 27.792 -1.465 1.440 1.00 0.00 N ATOM 256 CA LEU A 17 28.704 -2.587 1.246 1.00 0.00 C ATOM 257 C LEU A 17 30.031 -2.100 0.679 1.00 0.00 C ATOM 258 O LEU A 17 31.101 -2.473 1.159 1.00 0.00 O ATOM 259 CB LEU A 17 28.077 -3.606 0.290 1.00 0.00 C ATOM 260 CG LEU A 17 28.973 -4.844 0.188 1.00 0.00 C ATOM 261 CD1 LEU A 17 28.896 -5.638 1.494 1.00 0.00 C ATOM 262 CD2 LEU A 17 28.492 -5.722 -0.968 1.00 0.00 C ATOM 0 H LEU A 17 26.936 -1.513 0.887 1.00 0.00 H new ATOM 0 HA LEU A 17 28.886 -3.060 2.211 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.087 -3.891 0.646 1.00 0.00 H new ATOM 0 HB3 LEU A 17 27.945 -3.160 -0.696 1.00 0.00 H new ATOM 0 HG LEU A 17 30.003 -4.535 0.010 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.533 -6.519 1.422 1.00 0.00 H new ATOM 0 HD12 LEU A 17 29.233 -5.013 2.320 1.00 0.00 H new ATOM 0 HD13 LEU A 17 27.866 -5.949 1.671 1.00 0.00 H new ATOM 0 HD21 LEU A 17 29.128 -6.604 -1.044 1.00 0.00 H new ATOM 0 HD22 LEU A 17 27.463 -6.031 -0.786 1.00 0.00 H new ATOM 0 HD23 LEU A 17 28.543 -5.158 -1.899 1.00 0.00 H new ATOM 274 N LEU A 18 29.953 -1.240 -0.330 1.00 0.00 N ATOM 275 CA LEU A 18 31.159 -0.670 -0.922 1.00 0.00 C ATOM 276 C LEU A 18 31.939 0.104 0.134 1.00 0.00 C ATOM 277 O LEU A 18 33.161 -0.020 0.237 1.00 0.00 O ATOM 278 CB LEU A 18 30.800 0.259 -2.083 1.00 0.00 C ATOM 279 CG LEU A 18 30.493 -0.571 -3.332 1.00 0.00 C ATOM 280 CD1 LEU A 18 29.066 -1.115 -3.251 1.00 0.00 C ATOM 281 CD2 LEU A 18 30.631 0.310 -4.574 1.00 0.00 C ATOM 0 H LEU A 18 29.079 -0.925 -0.752 1.00 0.00 H new ATOM 0 HA LEU A 18 31.776 -1.484 -1.303 1.00 0.00 H new ATOM 0 HB2 LEU A 18 29.937 0.870 -1.819 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.625 0.943 -2.283 1.00 0.00 H new ATOM 0 HG LEU A 18 31.194 -1.403 -3.394 1.00 0.00 H new ATOM 0 HD11 LEU A 18 28.851 -1.705 -4.142 1.00 0.00 H new ATOM 0 HD12 LEU A 18 28.966 -1.743 -2.366 1.00 0.00 H new ATOM 0 HD13 LEU A 18 28.363 -0.284 -3.188 1.00 0.00 H new ATOM 0 HD21 LEU A 18 30.413 -0.280 -5.464 1.00 0.00 H new ATOM 0 HD22 LEU A 18 29.930 1.142 -4.509 1.00 0.00 H new ATOM 0 HD23 LEU A 18 31.649 0.696 -4.635 1.00 0.00 H new ATOM 293 N LEU A 19 31.220 0.870 0.951 1.00 0.00 N ATOM 294 CA LEU A 19 31.861 1.622 2.024 1.00 0.00 C ATOM 295 C LEU A 19 32.615 0.674 2.956 1.00 0.00 C ATOM 296 O LEU A 19 33.750 0.939 3.352 1.00 0.00 O ATOM 297 CB LEU A 19 30.806 2.396 2.819 1.00 0.00 C ATOM 298 CG LEU A 19 31.490 3.297 3.849 1.00 0.00 C ATOM 299 CD1 LEU A 19 32.136 4.487 3.136 1.00 0.00 C ATOM 300 CD2 LEU A 19 30.448 3.808 4.847 1.00 0.00 C ATOM 0 H LEU A 19 30.208 0.985 0.892 1.00 0.00 H new ATOM 0 HA LEU A 19 32.569 2.325 1.585 1.00 0.00 H new ATOM 0 HB2 LEU A 19 30.197 2.997 2.144 1.00 0.00 H new ATOM 0 HB3 LEU A 19 30.133 1.701 3.321 1.00 0.00 H new ATOM 0 HG LEU A 19 32.256 2.730 4.378 1.00 0.00 H new ATOM 0 HD11 LEU A 19 32.624 5.130 3.869 1.00 0.00 H new ATOM 0 HD12 LEU A 19 32.876 4.125 2.422 1.00 0.00 H new ATOM 0 HD13 LEU A 19 31.370 5.055 2.609 1.00 0.00 H new ATOM 0 HD21 LEU A 19 30.933 4.450 5.582 1.00 0.00 H new ATOM 0 HD22 LEU A 19 29.684 4.376 4.316 1.00 0.00 H new ATOM 0 HD23 LEU A 19 29.984 2.962 5.354 1.00 0.00 H new ATOM 312 N ALA A 20 31.994 -0.462 3.258 1.00 0.00 N ATOM 313 CA ALA A 20 32.590 -1.425 4.175 1.00 0.00 C ATOM 314 C ALA A 20 33.908 -1.953 3.624 1.00 0.00 C ATOM 315 O ALA A 20 34.893 -2.063 4.351 1.00 0.00 O ATOM 316 CB ALA A 20 31.627 -2.593 4.403 1.00 0.00 C ATOM 0 H ALA A 20 31.085 -0.736 2.884 1.00 0.00 H new ATOM 0 HA ALA A 20 32.784 -0.921 5.122 1.00 0.00 H new ATOM 0 HB1 ALA A 20 32.079 -3.309 5.089 1.00 0.00 H new ATOM 0 HB2 ALA A 20 30.696 -2.219 4.830 1.00 0.00 H new ATOM 0 HB3 ALA A 20 31.419 -3.084 3.452 1.00 0.00 H new ATOM 322 N CYS A 21 33.934 -2.251 2.330 1.00 0.00 N ATOM 323 CA CYS A 21 35.127 -2.808 1.709 1.00 0.00 C ATOM 324 C CYS A 21 36.306 -1.852 1.848 1.00 0.00 C ATOM 325 O CYS A 21 37.405 -2.259 2.219 1.00 0.00 O ATOM 326 CB CYS A 21 34.864 -3.085 0.228 1.00 0.00 C ATOM 327 SG CYS A 21 33.586 -4.357 0.069 1.00 0.00 S ATOM 0 H CYS A 21 33.147 -2.117 1.695 1.00 0.00 H new ATOM 0 HA CYS A 21 35.372 -3.741 2.216 1.00 0.00 H new ATOM 0 HB2 CYS A 21 34.546 -2.171 -0.273 1.00 0.00 H new ATOM 0 HB3 CYS A 21 35.782 -3.413 -0.260 1.00 0.00 H new ATOM 0 HG CYS A 21 32.446 -3.879 0.470 1.00 0.00 H new ATOM 333 N ILE A 22 36.062 -0.573 1.586 1.00 0.00 N ATOM 334 CA ILE A 22 37.138 0.413 1.596 1.00 0.00 C ATOM 335 C ILE A 22 37.789 0.462 2.977 1.00 0.00 C ATOM 336 O ILE A 22 39.006 0.320 3.116 1.00 0.00 O ATOM 337 CB ILE A 22 36.582 1.794 1.221 1.00 0.00 C ATOM 338 CG1 ILE A 22 35.931 1.722 -0.163 1.00 0.00 C ATOM 339 CG2 ILE A 22 37.713 2.828 1.184 1.00 0.00 C ATOM 340 CD1 ILE A 22 35.189 3.027 -0.450 1.00 0.00 C ATOM 0 H ILE A 22 35.140 -0.197 1.366 1.00 0.00 H new ATOM 0 HA ILE A 22 37.893 0.126 0.864 1.00 0.00 H new ATOM 0 HB ILE A 22 35.845 2.091 1.967 1.00 0.00 H new ATOM 0 HG12 ILE A 22 36.691 1.549 -0.925 1.00 0.00 H new ATOM 0 HG13 ILE A 22 35.239 0.881 -0.207 1.00 0.00 H new ATOM 0 HG21 ILE A 22 37.306 3.803 0.917 1.00 0.00 H new ATOM 0 HG22 ILE A 22 38.184 2.888 2.165 1.00 0.00 H new ATOM 0 HG23 ILE A 22 38.455 2.529 0.443 1.00 0.00 H new ATOM 0 HD11 ILE A 22 34.727 2.973 -1.436 1.00 0.00 H new ATOM 0 HD12 ILE A 22 34.418 3.181 0.305 1.00 0.00 H new ATOM 0 HD13 ILE A 22 35.893 3.859 -0.424 1.00 0.00 H new ATOM 352 N PHE A 23 36.961 0.635 3.999 1.00 0.00 N ATOM 353 CA PHE A 23 37.473 0.736 5.362 1.00 0.00 C ATOM 354 C PHE A 23 38.188 -0.548 5.777 1.00 0.00 C ATOM 355 O PHE A 23 39.260 -0.506 6.382 1.00 0.00 O ATOM 356 CB PHE A 23 36.334 1.033 6.340 1.00 0.00 C ATOM 357 CG PHE A 23 35.946 2.493 6.386 1.00 0.00 C ATOM 358 CD1 PHE A 23 34.959 2.987 5.525 1.00 0.00 C ATOM 359 CD2 PHE A 23 36.578 3.355 7.291 1.00 0.00 C ATOM 360 CE1 PHE A 23 34.603 4.340 5.570 1.00 0.00 C ATOM 361 CE2 PHE A 23 36.223 4.708 7.335 1.00 0.00 C ATOM 362 CZ PHE A 23 35.235 5.201 6.475 1.00 0.00 C ATOM 0 H PHE A 23 35.947 0.708 3.915 1.00 0.00 H new ATOM 0 HA PHE A 23 38.191 1.556 5.388 1.00 0.00 H new ATOM 0 HB2 PHE A 23 35.462 0.442 6.060 1.00 0.00 H new ATOM 0 HB3 PHE A 23 36.630 0.712 7.339 1.00 0.00 H new ATOM 0 HD1 PHE A 23 34.472 2.324 4.826 1.00 0.00 H new ATOM 0 HD2 PHE A 23 37.340 2.975 7.956 1.00 0.00 H new ATOM 0 HE1 PHE A 23 33.840 4.720 4.906 1.00 0.00 H new ATOM 0 HE2 PHE A 23 36.712 5.372 8.033 1.00 0.00 H new ATOM 0 HZ PHE A 23 34.960 6.245 6.510 1.00 0.00 H new ATOM 372 N LEU A 24 37.613 -1.689 5.416 1.00 0.00 N ATOM 373 CA LEU A 24 38.139 -2.971 5.861 1.00 0.00 C ATOM 374 C LEU A 24 39.565 -3.181 5.365 1.00 0.00 C ATOM 375 O LEU A 24 40.431 -3.599 6.132 1.00 0.00 O ATOM 376 CB LEU A 24 37.245 -4.102 5.349 1.00 0.00 C ATOM 377 CG LEU A 24 37.703 -5.435 5.944 1.00 0.00 C ATOM 378 CD1 LEU A 24 37.365 -5.472 7.436 1.00 0.00 C ATOM 379 CD2 LEU A 24 36.985 -6.583 5.231 1.00 0.00 C ATOM 0 H LEU A 24 36.788 -1.752 4.820 1.00 0.00 H new ATOM 0 HA LEU A 24 38.151 -2.975 6.951 1.00 0.00 H new ATOM 0 HB2 LEU A 24 36.207 -3.909 5.621 1.00 0.00 H new ATOM 0 HB3 LEU A 24 37.286 -4.146 4.261 1.00 0.00 H new ATOM 0 HG LEU A 24 38.780 -5.540 5.813 1.00 0.00 H new ATOM 0 HD11 LEU A 24 37.691 -6.422 7.860 1.00 0.00 H new ATOM 0 HD12 LEU A 24 37.874 -4.654 7.945 1.00 0.00 H new ATOM 0 HD13 LEU A 24 36.288 -5.367 7.568 1.00 0.00 H new ATOM 0 HD21 LEU A 24 37.310 -7.534 5.654 1.00 0.00 H new ATOM 0 HD22 LEU A 24 35.908 -6.476 5.363 1.00 0.00 H new ATOM 0 HD23 LEU A 24 37.225 -6.558 4.168 1.00 0.00 H new ATOM 391 N ILE A 25 39.814 -2.868 4.096 1.00 0.00 N ATOM 392 CA ILE A 25 41.133 -3.117 3.518 1.00 0.00 C ATOM 393 C ILE A 25 42.198 -2.210 4.132 1.00 0.00 C ATOM 394 O ILE A 25 43.299 -2.674 4.434 1.00 0.00 O ATOM 395 CB ILE A 25 41.106 -2.986 1.990 1.00 0.00 C ATOM 396 CG1 ILE A 25 40.588 -1.609 1.561 1.00 0.00 C ATOM 397 CG2 ILE A 25 40.190 -4.070 1.414 1.00 0.00 C ATOM 398 CD1 ILE A 25 40.723 -1.461 0.044 1.00 0.00 C ATOM 0 H ILE A 25 39.136 -2.450 3.459 1.00 0.00 H new ATOM 0 HA ILE A 25 41.403 -4.145 3.759 1.00 0.00 H new ATOM 0 HB ILE A 25 42.122 -3.103 1.614 1.00 0.00 H new ATOM 0 HG12 ILE A 25 39.545 -1.493 1.857 1.00 0.00 H new ATOM 0 HG13 ILE A 25 41.152 -0.824 2.065 1.00 0.00 H new ATOM 0 HG21 ILE A 25 40.164 -3.985 0.328 1.00 0.00 H new ATOM 0 HG22 ILE A 25 40.570 -5.053 1.692 1.00 0.00 H new ATOM 0 HG23 ILE A 25 39.183 -3.944 1.812 1.00 0.00 H new ATOM 0 HD11 ILE A 25 40.354 -0.481 -0.260 1.00 0.00 H new ATOM 0 HD12 ILE A 25 41.771 -1.558 -0.239 1.00 0.00 H new ATOM 0 HD13 ILE A 25 40.140 -2.238 -0.451 1.00 0.00 H new ATOM 410 N LYS A 26 41.869 -0.939 4.359 1.00 0.00 N ATOM 411 CA LYS A 26 42.842 -0.013 4.934 1.00 0.00 C ATOM 412 C LYS A 26 43.300 -0.493 6.307 1.00 0.00 C ATOM 413 O LYS A 26 44.482 -0.415 6.640 1.00 0.00 O ATOM 414 CB LYS A 26 42.240 1.389 5.054 1.00 0.00 C ATOM 415 CG LYS A 26 41.963 1.950 3.657 1.00 0.00 C ATOM 416 CD LYS A 26 41.473 3.395 3.774 1.00 0.00 C ATOM 417 CE LYS A 26 41.097 3.920 2.387 1.00 0.00 C ATOM 418 NZ LYS A 26 40.933 5.400 2.446 1.00 0.00 N ATOM 0 H LYS A 26 40.955 -0.533 4.158 1.00 0.00 H new ATOM 0 HA LYS A 26 43.705 0.024 4.269 1.00 0.00 H new ATOM 0 HB2 LYS A 26 41.316 1.351 5.631 1.00 0.00 H new ATOM 0 HB3 LYS A 26 42.925 2.045 5.591 1.00 0.00 H new ATOM 0 HG2 LYS A 26 42.868 1.910 3.052 1.00 0.00 H new ATOM 0 HG3 LYS A 26 41.214 1.341 3.151 1.00 0.00 H new ATOM 0 HD2 LYS A 26 40.611 3.445 4.439 1.00 0.00 H new ATOM 0 HD3 LYS A 26 42.251 4.020 4.212 1.00 0.00 H new ATOM 0 HE2 LYS A 26 41.870 3.657 1.665 1.00 0.00 H new ATOM 0 HE3 LYS A 26 40.172 3.454 2.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 40.677 5.759 1.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 40.181 5.639 3.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 41.826 5.836 2.752 1.00 0.00 H new ATOM 432 N ILE A 27 42.356 -0.989 7.100 1.00 0.00 N ATOM 433 CA ILE A 27 42.677 -1.491 8.434 1.00 0.00 C ATOM 434 C ILE A 27 43.449 -2.809 8.351 1.00 0.00 C ATOM 435 O ILE A 27 44.395 -3.033 9.105 1.00 0.00 O ATOM 436 CB ILE A 27 41.388 -1.688 9.247 1.00 0.00 C ATOM 437 CG1 ILE A 27 40.610 -0.369 9.309 1.00 0.00 C ATOM 438 CG2 ILE A 27 41.729 -2.126 10.675 1.00 0.00 C ATOM 439 CD1 ILE A 27 39.246 -0.606 9.963 1.00 0.00 C ATOM 0 H ILE A 27 41.370 -1.055 6.847 1.00 0.00 H new ATOM 0 HA ILE A 27 43.308 -0.755 8.933 1.00 0.00 H new ATOM 0 HB ILE A 27 40.784 -2.455 8.763 1.00 0.00 H new ATOM 0 HG12 ILE A 27 41.173 0.371 9.878 1.00 0.00 H new ATOM 0 HG13 ILE A 27 40.478 0.034 8.305 1.00 0.00 H new ATOM 0 HG21 ILE A 27 40.809 -2.263 11.243 1.00 0.00 H new ATOM 0 HG22 ILE A 27 42.280 -3.066 10.645 1.00 0.00 H new ATOM 0 HG23 ILE A 27 42.341 -1.361 11.154 1.00 0.00 H new ATOM 0 HD11 ILE A 27 38.695 0.333 10.006 1.00 0.00 H new ATOM 0 HD12 ILE A 27 38.682 -1.331 9.376 1.00 0.00 H new ATOM 0 HD13 ILE A 27 39.389 -0.989 10.973 1.00 0.00 H new ATOM 451 N LEU A 28 43.036 -3.674 7.432 1.00 0.00 N ATOM 452 CA LEU A 28 43.622 -5.006 7.315 1.00 0.00 C ATOM 453 C LEU A 28 45.123 -4.931 7.054 1.00 0.00 C ATOM 454 O LEU A 28 45.897 -5.726 7.586 1.00 0.00 O ATOM 455 CB LEU A 28 42.946 -5.761 6.167 1.00 0.00 C ATOM 456 CG LEU A 28 43.386 -7.228 6.176 1.00 0.00 C ATOM 457 CD1 LEU A 28 42.515 -8.020 7.155 1.00 0.00 C ATOM 458 CD2 LEU A 28 43.237 -7.814 4.769 1.00 0.00 C ATOM 0 H LEU A 28 42.297 -3.478 6.756 1.00 0.00 H new ATOM 0 HA LEU A 28 43.464 -5.531 8.257 1.00 0.00 H new ATOM 0 HB2 LEU A 28 41.862 -5.697 6.266 1.00 0.00 H new ATOM 0 HB3 LEU A 28 43.206 -5.300 5.214 1.00 0.00 H new ATOM 0 HG LEU A 28 44.429 -7.291 6.488 1.00 0.00 H new ATOM 0 HD11 LEU A 28 42.830 -9.064 7.160 1.00 0.00 H new ATOM 0 HD12 LEU A 28 42.623 -7.604 8.157 1.00 0.00 H new ATOM 0 HD13 LEU A 28 41.471 -7.957 6.846 1.00 0.00 H new ATOM 0 HD21 LEU A 28 43.550 -8.858 4.775 1.00 0.00 H new ATOM 0 HD22 LEU A 28 42.195 -7.749 4.456 1.00 0.00 H new ATOM 0 HD23 LEU A 28 43.860 -7.252 4.073 1.00 0.00 H new