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 70:sc= 0.159 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 178 N PRO A 12 20.506 1.847 -0.424 1.00 0.00 N ATOM 179 CA PRO A 12 21.337 2.157 0.781 1.00 0.00 C ATOM 180 C PRO A 12 22.304 1.028 1.128 1.00 0.00 C ATOM 181 O PRO A 12 23.500 1.254 1.289 1.00 0.00 O ATOM 182 CB PRO A 12 20.324 2.364 1.910 1.00 0.00 C ATOM 183 CG PRO A 12 19.050 2.728 1.233 1.00 0.00 C ATOM 184 CD PRO A 12 19.071 2.020 -0.120 1.00 0.00 C ATOM 0 HA PRO A 12 21.965 3.031 0.609 1.00 0.00 H new ATOM 0 HB2 PRO A 12 20.208 1.458 2.505 1.00 0.00 H new ATOM 0 HB3 PRO A 12 20.648 3.153 2.589 1.00 0.00 H new ATOM 0 HG2 PRO A 12 18.191 2.412 1.824 1.00 0.00 H new ATOM 0 HG3 PRO A 12 18.971 3.808 1.106 1.00 0.00 H new ATOM 0 HD2 PRO A 12 18.556 1.060 -0.074 1.00 0.00 H new ATOM 0 HD3 PRO A 12 18.572 2.613 -0.886 1.00 0.00 H new ATOM 192 N THR A 13 21.786 -0.191 1.220 1.00 0.00 N ATOM 193 CA THR A 13 22.607 -1.332 1.625 1.00 0.00 C ATOM 194 C THR A 13 23.752 -1.609 0.645 1.00 0.00 C ATOM 195 O THR A 13 24.790 -2.141 1.037 1.00 0.00 O ATOM 196 CB THR A 13 21.733 -2.583 1.740 1.00 0.00 C ATOM 197 OG1 THR A 13 21.174 -2.887 0.469 1.00 0.00 O ATOM 198 CG2 THR A 13 20.609 -2.341 2.750 1.00 0.00 C ATOM 0 H THR A 13 20.811 -0.417 1.022 1.00 0.00 H new ATOM 0 HA THR A 13 23.049 -1.082 2.590 1.00 0.00 H new ATOM 0 HB THR A 13 22.344 -3.419 2.080 1.00 0.00 H new ATOM 0 HG1 THR A 13 20.615 -3.689 0.541 1.00 0.00 H new ATOM 0 HG21 THR A 13 19.990 -3.235 2.827 1.00 0.00 H new ATOM 0 HG22 THR A 13 21.039 -2.112 3.725 1.00 0.00 H new ATOM 0 HG23 THR A 13 19.996 -1.503 2.418 1.00 0.00 H new ATOM 206 N SER A 14 23.602 -1.194 -0.609 1.00 0.00 N ATOM 207 CA SER A 14 24.560 -1.569 -1.645 1.00 0.00 C ATOM 208 C SER A 14 25.771 -0.654 -1.569 1.00 0.00 C ATOM 209 O SER A 14 26.916 -1.104 -1.519 1.00 0.00 O ATOM 210 CB SER A 14 23.915 -1.461 -3.027 1.00 0.00 C ATOM 211 OG SER A 14 22.821 -2.364 -3.104 1.00 0.00 O ATOM 0 H SER A 14 22.835 -0.604 -0.931 1.00 0.00 H new ATOM 0 HA SER A 14 24.872 -2.601 -1.485 1.00 0.00 H new ATOM 0 HB2 SER A 14 23.573 -0.441 -3.203 1.00 0.00 H new ATOM 0 HB3 SER A 14 24.647 -1.690 -3.802 1.00 0.00 H new ATOM 0 HG SER A 14 22.403 -2.297 -3.988 1.00 0.00 H new ATOM 217 N ILE A 15 25.496 0.641 -1.518 1.00 0.00 N ATOM 218 CA ILE A 15 26.555 1.619 -1.316 1.00 0.00 C ATOM 219 C ILE A 15 27.206 1.414 0.054 1.00 0.00 C ATOM 220 O ILE A 15 28.416 1.571 0.203 1.00 0.00 O ATOM 221 CB ILE A 15 25.998 3.043 -1.456 1.00 0.00 C ATOM 222 CG1 ILE A 15 27.151 4.047 -1.389 1.00 0.00 C ATOM 223 CG2 ILE A 15 24.986 3.344 -0.346 1.00 0.00 C ATOM 224 CD1 ILE A 15 27.992 3.944 -2.663 1.00 0.00 C ATOM 0 H ILE A 15 24.560 1.036 -1.612 1.00 0.00 H new ATOM 0 HA ILE A 15 27.319 1.479 -2.080 1.00 0.00 H new ATOM 0 HB ILE A 15 25.489 3.127 -2.416 1.00 0.00 H new ATOM 0 HG12 ILE A 15 26.760 5.059 -1.279 1.00 0.00 H new ATOM 0 HG13 ILE A 15 27.770 3.848 -0.515 1.00 0.00 H new ATOM 0 HG21 ILE A 15 24.605 4.358 -0.466 1.00 0.00 H new ATOM 0 HG22 ILE A 15 24.159 2.636 -0.406 1.00 0.00 H new ATOM 0 HG23 ILE A 15 25.473 3.252 0.625 1.00 0.00 H new ATOM 0 HD11 ILE A 15 28.813 4.659 -2.616 1.00 0.00 H new ATOM 0 HD12 ILE A 15 28.394 2.935 -2.753 1.00 0.00 H new ATOM 0 HD13 ILE A 15 27.368 4.165 -3.529 1.00 0.00 H new ATOM 236 N LEU A 16 26.404 1.023 1.046 1.00 0.00 N ATOM 237 CA LEU A 16 26.938 0.730 2.370 1.00 0.00 C ATOM 238 C LEU A 16 27.922 -0.436 2.298 1.00 0.00 C ATOM 239 O LEU A 16 28.969 -0.417 2.942 1.00 0.00 O ATOM 240 CB LEU A 16 25.795 0.382 3.327 1.00 0.00 C ATOM 241 CG LEU A 16 26.343 0.202 4.744 1.00 0.00 C ATOM 242 CD1 LEU A 16 26.782 1.558 5.299 1.00 0.00 C ATOM 243 CD2 LEU A 16 25.251 -0.385 5.640 1.00 0.00 C ATOM 0 H LEU A 16 25.395 0.904 0.957 1.00 0.00 H new ATOM 0 HA LEU A 16 27.462 1.612 2.739 1.00 0.00 H new ATOM 0 HB2 LEU A 16 25.045 1.173 3.315 1.00 0.00 H new ATOM 0 HB3 LEU A 16 25.300 -0.532 3.000 1.00 0.00 H new ATOM 0 HG LEU A 16 27.198 -0.474 4.720 1.00 0.00 H new ATOM 0 HD11 LEU A 16 27.172 1.429 6.309 1.00 0.00 H new ATOM 0 HD12 LEU A 16 27.559 1.978 4.661 1.00 0.00 H new ATOM 0 HD13 LEU A 16 25.928 2.235 5.324 1.00 0.00 H new ATOM 0 HD21 LEU A 16 25.640 -0.514 6.650 1.00 0.00 H new ATOM 0 HD22 LEU A 16 24.397 0.292 5.663 1.00 0.00 H new ATOM 0 HD23 LEU A 16 24.937 -1.352 5.246 1.00 0.00 H new ATOM 255 N LEU A 17 27.597 -1.439 1.487 1.00 0.00 N ATOM 256 CA LEU A 17 28.435 -2.630 1.388 1.00 0.00 C ATOM 257 C LEU A 17 29.807 -2.265 0.833 1.00 0.00 C ATOM 258 O LEU A 17 30.839 -2.689 1.350 1.00 0.00 O ATOM 259 CB LEU A 17 27.767 -3.664 0.479 1.00 0.00 C ATOM 260 CG LEU A 17 28.581 -4.960 0.485 1.00 0.00 C ATOM 261 CD1 LEU A 17 28.430 -5.652 1.841 1.00 0.00 C ATOM 262 CD2 LEU A 17 28.067 -5.887 -0.619 1.00 0.00 C ATOM 0 H LEU A 17 26.767 -1.452 0.894 1.00 0.00 H new ATOM 0 HA LEU A 17 28.559 -3.055 2.384 1.00 0.00 H new ATOM 0 HB2 LEU A 17 26.751 -3.860 0.821 1.00 0.00 H new ATOM 0 HB3 LEU A 17 27.692 -3.275 -0.537 1.00 0.00 H new ATOM 0 HG LEU A 17 29.632 -4.730 0.310 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.010 -6.575 1.845 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.793 -4.992 2.629 1.00 0.00 H new ATOM 0 HD13 LEU A 17 27.379 -5.883 2.017 1.00 0.00 H new ATOM 0 HD21 LEU A 17 28.645 -6.811 -0.617 1.00 0.00 H new ATOM 0 HD22 LEU A 17 27.016 -6.116 -0.442 1.00 0.00 H new ATOM 0 HD23 LEU A 17 28.173 -5.395 -1.586 1.00 0.00 H new ATOM 274 N LEU A 18 29.807 -1.448 -0.212 1.00 0.00 N ATOM 275 CA LEU A 18 31.055 -0.990 -0.809 1.00 0.00 C ATOM 276 C LEU A 18 31.882 -0.239 0.229 1.00 0.00 C ATOM 277 O LEU A 18 33.088 -0.451 0.355 1.00 0.00 O ATOM 278 CB LEU A 18 30.753 -0.079 -2.001 1.00 0.00 C ATOM 279 CG LEU A 18 32.037 0.191 -2.793 1.00 0.00 C ATOM 280 CD1 LEU A 18 31.691 0.490 -4.253 1.00 0.00 C ATOM 281 CD2 LEU A 18 32.770 1.395 -2.193 1.00 0.00 C ATOM 0 H LEU A 18 28.964 -1.091 -0.661 1.00 0.00 H new ATOM 0 HA LEU A 18 31.625 -1.852 -1.156 1.00 0.00 H new ATOM 0 HB2 LEU A 18 30.009 -0.546 -2.647 1.00 0.00 H new ATOM 0 HB3 LEU A 18 30.327 0.861 -1.652 1.00 0.00 H new ATOM 0 HG LEU A 18 32.677 -0.690 -2.743 1.00 0.00 H new ATOM 0 HD11 LEU A 18 32.607 0.681 -4.812 1.00 0.00 H new ATOM 0 HD12 LEU A 18 31.173 -0.365 -4.687 1.00 0.00 H new ATOM 0 HD13 LEU A 18 31.046 1.367 -4.302 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.682 1.584 -2.758 1.00 0.00 H new ATOM 0 HD22 LEU A 18 32.126 2.273 -2.239 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.024 1.186 -1.154 1.00 0.00 H new ATOM 293 N LEU A 19 31.214 0.605 1.012 1.00 0.00 N ATOM 294 CA LEU A 19 31.896 1.344 2.069 1.00 0.00 C ATOM 295 C LEU A 19 32.569 0.378 3.043 1.00 0.00 C ATOM 296 O LEU A 19 33.700 0.601 3.476 1.00 0.00 O ATOM 297 CB LEU A 19 30.891 2.219 2.821 1.00 0.00 C ATOM 298 CG LEU A 19 31.626 3.091 3.840 1.00 0.00 C ATOM 299 CD1 LEU A 19 32.439 4.160 3.106 1.00 0.00 C ATOM 300 CD2 LEU A 19 30.608 3.770 4.758 1.00 0.00 C ATOM 0 H LEU A 19 30.214 0.792 0.936 1.00 0.00 H new ATOM 0 HA LEU A 19 32.660 1.977 1.617 1.00 0.00 H new ATOM 0 HB2 LEU A 19 30.344 2.847 2.118 1.00 0.00 H new ATOM 0 HB3 LEU A 19 30.156 1.593 3.327 1.00 0.00 H new ATOM 0 HG LEU A 19 32.295 2.468 4.434 1.00 0.00 H new ATOM 0 HD11 LEU A 19 32.963 4.781 3.832 1.00 0.00 H new ATOM 0 HD12 LEU A 19 33.164 3.679 2.450 1.00 0.00 H new ATOM 0 HD13 LEU A 19 31.770 4.782 2.512 1.00 0.00 H new ATOM 0 HD21 LEU A 19 31.131 4.392 5.485 1.00 0.00 H new ATOM 0 HD22 LEU A 19 29.939 4.392 4.163 1.00 0.00 H new ATOM 0 HD23 LEU A 19 30.027 3.011 5.282 1.00 0.00 H new ATOM 312 N ALA A 20 31.881 -0.716 3.357 1.00 0.00 N ATOM 313 CA ALA A 20 32.413 -1.693 4.299 1.00 0.00 C ATOM 314 C ALA A 20 33.721 -2.280 3.778 1.00 0.00 C ATOM 315 O ALA A 20 34.692 -2.417 4.520 1.00 0.00 O ATOM 316 CB ALA A 20 31.397 -2.816 4.517 1.00 0.00 C ATOM 0 H ALA A 20 30.963 -0.946 2.977 1.00 0.00 H new ATOM 0 HA ALA A 20 32.605 -1.190 5.247 1.00 0.00 H new ATOM 0 HB1 ALA A 20 31.802 -3.542 5.222 1.00 0.00 H new ATOM 0 HB2 ALA A 20 30.473 -2.398 4.917 1.00 0.00 H new ATOM 0 HB3 ALA A 20 31.191 -3.309 3.567 1.00 0.00 H new ATOM 322 N CYS A 21 33.749 -2.598 2.489 1.00 0.00 N ATOM 323 CA CYS A 21 34.939 -3.186 1.886 1.00 0.00 C ATOM 324 C CYS A 21 36.133 -2.249 2.039 1.00 0.00 C ATOM 325 O CYS A 21 37.228 -2.676 2.401 1.00 0.00 O ATOM 326 CB CYS A 21 34.692 -3.464 0.403 1.00 0.00 C ATOM 327 SG CYS A 21 33.379 -4.698 0.231 1.00 0.00 S ATOM 0 H CYS A 21 32.969 -2.460 1.846 1.00 0.00 H new ATOM 0 HA CYS A 21 35.158 -4.123 2.398 1.00 0.00 H new ATOM 0 HB2 CYS A 21 34.410 -2.544 -0.108 1.00 0.00 H new ATOM 0 HB3 CYS A 21 35.607 -3.823 -0.068 1.00 0.00 H new ATOM 0 HG CYS A 21 32.243 -4.175 0.587 1.00 0.00 H new ATOM 333 N ILE A 22 35.905 -0.962 1.794 1.00 0.00 N ATOM 334 CA ILE A 22 36.988 0.015 1.859 1.00 0.00 C ATOM 335 C ILE A 22 37.608 0.011 3.254 1.00 0.00 C ATOM 336 O ILE A 22 38.827 -0.063 3.403 1.00 0.00 O ATOM 337 CB ILE A 22 36.461 1.415 1.517 1.00 0.00 C ATOM 338 CG1 ILE A 22 35.833 1.393 0.121 1.00 0.00 C ATOM 339 CG2 ILE A 22 37.614 2.425 1.526 1.00 0.00 C ATOM 340 CD1 ILE A 22 35.097 2.711 -0.137 1.00 0.00 C ATOM 0 H ILE A 22 34.993 -0.575 1.552 1.00 0.00 H new ATOM 0 HA ILE A 22 37.753 -0.256 1.131 1.00 0.00 H new ATOM 0 HB ILE A 22 35.717 1.706 2.259 1.00 0.00 H new ATOM 0 HG12 ILE A 22 36.606 1.244 -0.633 1.00 0.00 H new ATOM 0 HG13 ILE A 22 35.140 0.556 0.037 1.00 0.00 H new ATOM 0 HG21 ILE A 22 37.231 3.416 1.282 1.00 0.00 H new ATOM 0 HG22 ILE A 22 38.072 2.446 2.515 1.00 0.00 H new ATOM 0 HG23 ILE A 22 38.360 2.132 0.787 1.00 0.00 H new ATOM 0 HD11 ILE A 22 34.652 2.690 -1.132 1.00 0.00 H new ATOM 0 HD12 ILE A 22 34.313 2.842 0.609 1.00 0.00 H new ATOM 0 HD13 ILE A 22 35.802 3.540 -0.072 1.00 0.00 H new ATOM 352 N PHE A 23 36.759 0.059 4.273 1.00 0.00 N ATOM 353 CA PHE A 23 37.248 0.096 5.648 1.00 0.00 C ATOM 354 C PHE A 23 38.094 -1.137 5.949 1.00 0.00 C ATOM 355 O PHE A 23 39.188 -1.032 6.501 1.00 0.00 O ATOM 356 CB PHE A 23 36.078 0.177 6.631 1.00 0.00 C ATOM 357 CG PHE A 23 35.549 1.580 6.822 1.00 0.00 C ATOM 358 CD1 PHE A 23 36.223 2.465 7.672 1.00 0.00 C ATOM 359 CD2 PHE A 23 34.389 1.994 6.157 1.00 0.00 C ATOM 360 CE1 PHE A 23 35.737 3.765 7.857 1.00 0.00 C ATOM 361 CE2 PHE A 23 33.904 3.295 6.342 1.00 0.00 C ATOM 362 CZ PHE A 23 34.578 4.180 7.192 1.00 0.00 C ATOM 0 H PHE A 23 35.744 0.073 4.178 1.00 0.00 H new ATOM 0 HA PHE A 23 37.868 0.985 5.764 1.00 0.00 H new ATOM 0 HB2 PHE A 23 35.270 -0.463 6.276 1.00 0.00 H new ATOM 0 HB3 PHE A 23 36.396 -0.218 7.596 1.00 0.00 H new ATOM 0 HD1 PHE A 23 37.118 2.145 8.185 1.00 0.00 H new ATOM 0 HD2 PHE A 23 33.868 1.311 5.502 1.00 0.00 H new ATOM 0 HE1 PHE A 23 36.257 4.447 8.513 1.00 0.00 H new ATOM 0 HE2 PHE A 23 33.010 3.616 5.829 1.00 0.00 H new ATOM 0 HZ PHE A 23 34.203 5.183 7.334 1.00 0.00 H new ATOM 372 N LEU A 24 37.607 -2.298 5.534 1.00 0.00 N ATOM 373 CA LEU A 24 38.271 -3.551 5.869 1.00 0.00 C ATOM 374 C LEU A 24 39.700 -3.567 5.334 1.00 0.00 C ATOM 375 O LEU A 24 40.635 -3.923 6.053 1.00 0.00 O ATOM 376 CB LEU A 24 37.488 -4.727 5.279 1.00 0.00 C ATOM 377 CG LEU A 24 38.103 -6.049 5.744 1.00 0.00 C ATOM 378 CD1 LEU A 24 37.822 -6.248 7.235 1.00 0.00 C ATOM 379 CD2 LEU A 24 37.483 -7.203 4.953 1.00 0.00 C ATOM 0 H LEU A 24 36.763 -2.399 4.970 1.00 0.00 H new ATOM 0 HA LEU A 24 38.305 -3.642 6.955 1.00 0.00 H new ATOM 0 HB2 LEU A 24 36.445 -4.672 5.589 1.00 0.00 H new ATOM 0 HB3 LEU A 24 37.500 -4.673 4.190 1.00 0.00 H new ATOM 0 HG LEU A 24 39.180 -6.027 5.577 1.00 0.00 H new ATOM 0 HD11 LEU A 24 38.260 -7.190 7.565 1.00 0.00 H new ATOM 0 HD12 LEU A 24 38.260 -5.426 7.801 1.00 0.00 H new ATOM 0 HD13 LEU A 24 36.745 -6.271 7.402 1.00 0.00 H new ATOM 0 HD21 LEU A 24 37.920 -8.146 5.282 1.00 0.00 H new ATOM 0 HD22 LEU A 24 36.406 -7.223 5.122 1.00 0.00 H new ATOM 0 HD23 LEU A 24 37.681 -7.063 3.890 1.00 0.00 H new ATOM 391 N ILE A 25 39.870 -3.143 4.086 1.00 0.00 N ATOM 392 CA ILE A 25 41.182 -3.224 3.450 1.00 0.00 C ATOM 393 C ILE A 25 42.187 -2.268 4.094 1.00 0.00 C ATOM 394 O ILE A 25 43.329 -2.654 4.342 1.00 0.00 O ATOM 395 CB ILE A 25 41.083 -2.977 1.938 1.00 0.00 C ATOM 396 CG1 ILE A 25 40.333 -1.675 1.640 1.00 0.00 C ATOM 397 CG2 ILE A 25 40.339 -4.145 1.289 1.00 0.00 C ATOM 398 CD1 ILE A 25 40.402 -1.378 0.140 1.00 0.00 C ATOM 0 H ILE A 25 39.132 -2.747 3.503 1.00 0.00 H new ATOM 0 HA ILE A 25 41.551 -4.238 3.605 1.00 0.00 H new ATOM 0 HB ILE A 25 42.092 -2.894 1.533 1.00 0.00 H new ATOM 0 HG12 ILE A 25 39.294 -1.761 1.957 1.00 0.00 H new ATOM 0 HG13 ILE A 25 40.772 -0.853 2.205 1.00 0.00 H new ATOM 0 HG21 ILE A 25 40.265 -3.977 0.215 1.00 0.00 H new ATOM 0 HG22 ILE A 25 40.883 -5.071 1.475 1.00 0.00 H new ATOM 0 HG23 ILE A 25 39.338 -4.221 1.715 1.00 0.00 H new ATOM 0 HD11 ILE A 25 39.868 -0.452 -0.072 1.00 0.00 H new ATOM 0 HD12 ILE A 25 41.444 -1.274 -0.163 1.00 0.00 H new ATOM 0 HD13 ILE A 25 39.943 -2.196 -0.414 1.00 0.00 H new ATOM 410 N LYS A 26 41.765 -1.042 4.396 1.00 0.00 N ATOM 411 CA LYS A 26 42.675 -0.063 4.988 1.00 0.00 C ATOM 412 C LYS A 26 43.199 -0.543 6.337 1.00 0.00 C ATOM 413 O LYS A 26 44.373 -0.355 6.656 1.00 0.00 O ATOM 414 CB LYS A 26 41.969 1.285 5.165 1.00 0.00 C ATOM 415 CG LYS A 26 41.462 1.799 3.815 1.00 0.00 C ATOM 416 CD LYS A 26 42.642 2.109 2.890 1.00 0.00 C ATOM 417 CE LYS A 26 42.134 2.821 1.635 1.00 0.00 C ATOM 418 NZ LYS A 26 43.236 3.630 1.042 1.00 0.00 N ATOM 0 H LYS A 26 40.814 -0.706 4.244 1.00 0.00 H new ATOM 0 HA LYS A 26 43.519 0.056 4.309 1.00 0.00 H new ATOM 0 HB2 LYS A 26 41.135 1.178 5.858 1.00 0.00 H new ATOM 0 HB3 LYS A 26 42.656 2.009 5.603 1.00 0.00 H new ATOM 0 HG2 LYS A 26 40.815 1.053 3.353 1.00 0.00 H new ATOM 0 HG3 LYS A 26 40.860 2.696 3.962 1.00 0.00 H new ATOM 0 HD2 LYS A 26 43.368 2.736 3.407 1.00 0.00 H new ATOM 0 HD3 LYS A 26 43.155 1.187 2.616 1.00 0.00 H new ATOM 0 HE2 LYS A 26 41.774 2.091 0.910 1.00 0.00 H new ATOM 0 HE3 LYS A 26 41.290 3.464 1.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 42.891 4.114 0.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 43.559 4.336 1.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 44.028 3.005 0.789 1.00 0.00 H new ATOM 432 N ILE A 27 42.327 -1.156 7.131 1.00 0.00 N ATOM 433 CA ILE A 27 42.724 -1.641 8.450 1.00 0.00 C ATOM 434 C ILE A 27 43.739 -2.777 8.331 1.00 0.00 C ATOM 435 O ILE A 27 44.757 -2.780 9.023 1.00 0.00 O ATOM 436 CB ILE A 27 41.485 -2.105 9.230 1.00 0.00 C ATOM 437 CG1 ILE A 27 40.509 -0.934 9.367 1.00 0.00 C ATOM 438 CG2 ILE A 27 41.880 -2.579 10.633 1.00 0.00 C ATOM 439 CD1 ILE A 27 39.169 -1.444 9.901 1.00 0.00 C ATOM 0 H ILE A 27 41.351 -1.328 6.889 1.00 0.00 H new ATOM 0 HA ILE A 27 43.199 -0.823 8.992 1.00 0.00 H new ATOM 0 HB ILE A 27 41.021 -2.930 8.689 1.00 0.00 H new ATOM 0 HG12 ILE A 27 40.919 -0.183 10.042 1.00 0.00 H new ATOM 0 HG13 ILE A 27 40.367 -0.451 8.400 1.00 0.00 H new ATOM 0 HG21 ILE A 27 40.990 -2.904 11.171 1.00 0.00 H new ATOM 0 HG22 ILE A 27 42.579 -3.411 10.552 1.00 0.00 H new ATOM 0 HG23 ILE A 27 42.352 -1.759 11.174 1.00 0.00 H new ATOM 0 HD11 ILE A 27 38.475 -0.609 9.998 1.00 0.00 H new ATOM 0 HD12 ILE A 27 38.758 -2.179 9.209 1.00 0.00 H new ATOM 0 HD13 ILE A 27 39.319 -1.907 10.876 1.00 0.00 H new ATOM 451 N LEU A 28 43.463 -3.737 7.454 1.00 0.00 N ATOM 452 CA LEU A 28 44.338 -4.895 7.308 1.00 0.00 C ATOM 453 C LEU A 28 45.746 -4.454 6.921 1.00 0.00 C ATOM 454 O LEU A 28 46.735 -4.972 7.439 1.00 0.00 O ATOM 455 CB LEU A 28 43.781 -5.839 6.240 1.00 0.00 C ATOM 456 CG LEU A 28 44.621 -7.115 6.190 1.00 0.00 C ATOM 457 CD1 LEU A 28 44.376 -7.938 7.456 1.00 0.00 C ATOM 458 CD2 LEU A 28 44.222 -7.940 4.964 1.00 0.00 C ATOM 0 H LEU A 28 42.649 -3.737 6.839 1.00 0.00 H new ATOM 0 HA LEU A 28 44.384 -5.418 8.263 1.00 0.00 H new ATOM 0 HB2 LEU A 28 42.743 -6.084 6.464 1.00 0.00 H new ATOM 0 HB3 LEU A 28 43.790 -5.348 5.267 1.00 0.00 H new ATOM 0 HG LEU A 28 45.677 -6.852 6.125 1.00 0.00 H new ATOM 0 HD11 LEU A 28 44.975 -8.848 7.420 1.00 0.00 H new ATOM 0 HD12 LEU A 28 44.658 -7.352 8.331 1.00 0.00 H new ATOM 0 HD13 LEU A 28 43.320 -8.201 7.520 1.00 0.00 H new ATOM 0 HD21 LEU A 28 44.821 -8.850 4.927 1.00 0.00 H new ATOM 0 HD22 LEU A 28 43.166 -8.202 5.030 1.00 0.00 H new ATOM 0 HD23 LEU A 28 44.395 -7.356 4.060 1.00 0.00 H new