USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=4 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= 0.00172 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 21 CYS SG : rot 70:sc= 0.172 USER MOD Single : A 26 LYS NZ :NH3+ -130:sc= -1.18 (180deg=-3.47!) USER MOD ----------------------------------------------------------------- ATOM 178 N PRO A 12 20.517 1.769 -0.160 1.00 0.00 N ATOM 179 CA PRO A 12 21.259 1.834 1.136 1.00 0.00 C ATOM 180 C PRO A 12 22.304 0.729 1.252 1.00 0.00 C ATOM 181 O PRO A 12 23.501 0.997 1.321 1.00 0.00 O ATOM 182 CB PRO A 12 20.179 1.676 2.211 1.00 0.00 C ATOM 183 CG PRO A 12 18.904 2.075 1.552 1.00 0.00 C ATOM 184 CD PRO A 12 19.058 1.723 0.075 1.00 0.00 C ATOM 0 HA PRO A 12 21.813 2.768 1.232 1.00 0.00 H new ATOM 0 HB2 PRO A 12 20.130 0.648 2.571 1.00 0.00 H new ATOM 0 HB3 PRO A 12 20.389 2.307 3.075 1.00 0.00 H new ATOM 0 HG2 PRO A 12 18.057 1.548 1.991 1.00 0.00 H new ATOM 0 HG3 PRO A 12 18.717 3.141 1.680 1.00 0.00 H new ATOM 0 HD2 PRO A 12 18.651 0.736 -0.143 1.00 0.00 H new ATOM 0 HD3 PRO A 12 18.530 2.434 -0.561 1.00 0.00 H new ATOM 192 N THR A 13 21.845 -0.516 1.247 1.00 0.00 N ATOM 193 CA THR A 13 22.743 -1.660 1.395 1.00 0.00 C ATOM 194 C THR A 13 23.895 -1.625 0.386 1.00 0.00 C ATOM 195 O THR A 13 24.990 -2.107 0.672 1.00 0.00 O ATOM 196 CB THR A 13 21.952 -2.958 1.216 1.00 0.00 C ATOM 197 OG1 THR A 13 20.829 -2.947 2.085 1.00 0.00 O ATOM 198 CG2 THR A 13 22.842 -4.157 1.549 1.00 0.00 C ATOM 0 H THR A 13 20.860 -0.761 1.143 1.00 0.00 H new ATOM 0 HA THR A 13 23.175 -1.611 2.395 1.00 0.00 H new ATOM 0 HB THR A 13 21.616 -3.037 0.182 1.00 0.00 H new ATOM 0 HG1 THR A 13 20.319 -3.776 1.971 1.00 0.00 H new ATOM 0 HG21 THR A 13 22.274 -5.078 1.420 1.00 0.00 H new ATOM 0 HG22 THR A 13 23.705 -4.166 0.883 1.00 0.00 H new ATOM 0 HG23 THR A 13 23.182 -4.082 2.582 1.00 0.00 H new ATOM 206 N SER A 14 23.675 -1.013 -0.772 1.00 0.00 N ATOM 207 CA SER A 14 24.620 -1.128 -1.877 1.00 0.00 C ATOM 208 C SER A 14 25.820 -0.231 -1.619 1.00 0.00 C ATOM 209 O SER A 14 26.965 -0.683 -1.572 1.00 0.00 O ATOM 210 CB SER A 14 23.948 -0.727 -3.190 1.00 0.00 C ATOM 211 OG SER A 14 24.834 -0.991 -4.268 1.00 0.00 O ATOM 0 H SER A 14 22.857 -0.436 -0.970 1.00 0.00 H new ATOM 0 HA SER A 14 24.952 -2.164 -1.953 1.00 0.00 H new ATOM 0 HB2 SER A 14 23.020 -1.283 -3.322 1.00 0.00 H new ATOM 0 HB3 SER A 14 23.686 0.331 -3.170 1.00 0.00 H new ATOM 0 HG SER A 14 24.407 -0.737 -5.112 1.00 0.00 H new ATOM 217 N ILE A 15 25.534 1.043 -1.403 1.00 0.00 N ATOM 218 CA ILE A 15 26.579 1.995 -1.051 1.00 0.00 C ATOM 219 C ILE A 15 27.241 1.582 0.265 1.00 0.00 C ATOM 220 O ILE A 15 28.453 1.722 0.429 1.00 0.00 O ATOM 221 CB ILE A 15 25.990 3.407 -0.945 1.00 0.00 C ATOM 222 CG1 ILE A 15 27.117 4.407 -0.675 1.00 0.00 C ATOM 223 CG2 ILE A 15 24.958 3.478 0.184 1.00 0.00 C ATOM 224 CD1 ILE A 15 26.608 5.830 -0.918 1.00 0.00 C ATOM 0 H ILE A 15 24.597 1.441 -1.464 1.00 0.00 H new ATOM 0 HA ILE A 15 27.339 1.998 -1.832 1.00 0.00 H new ATOM 0 HB ILE A 15 25.494 3.653 -1.884 1.00 0.00 H new ATOM 0 HG12 ILE A 15 27.469 4.306 0.352 1.00 0.00 H new ATOM 0 HG13 ILE A 15 27.967 4.198 -1.325 1.00 0.00 H new ATOM 0 HG21 ILE A 15 24.552 4.488 0.243 1.00 0.00 H new ATOM 0 HG22 ILE A 15 24.151 2.773 -0.016 1.00 0.00 H new ATOM 0 HG23 ILE A 15 25.436 3.223 1.130 1.00 0.00 H new ATOM 0 HD11 ILE A 15 27.411 6.541 -0.726 1.00 0.00 H new ATOM 0 HD12 ILE A 15 26.278 5.927 -1.952 1.00 0.00 H new ATOM 0 HD13 ILE A 15 25.772 6.037 -0.249 1.00 0.00 H new ATOM 236 N LEU A 16 26.450 1.030 1.185 1.00 0.00 N ATOM 237 CA LEU A 16 26.994 0.560 2.454 1.00 0.00 C ATOM 238 C LEU A 16 27.970 -0.593 2.229 1.00 0.00 C ATOM 239 O LEU A 16 28.987 -0.693 2.913 1.00 0.00 O ATOM 240 CB LEU A 16 25.858 0.106 3.375 1.00 0.00 C ATOM 241 CG LEU A 16 24.997 1.310 3.761 1.00 0.00 C ATOM 242 CD1 LEU A 16 23.627 0.826 4.238 1.00 0.00 C ATOM 243 CD2 LEU A 16 25.680 2.084 4.893 1.00 0.00 C ATOM 0 H LEU A 16 25.444 0.899 1.076 1.00 0.00 H new ATOM 0 HA LEU A 16 27.531 1.384 2.924 1.00 0.00 H new ATOM 0 HB2 LEU A 16 25.247 -0.644 2.873 1.00 0.00 H new ATOM 0 HB3 LEU A 16 26.267 -0.363 4.270 1.00 0.00 H new ATOM 0 HG LEU A 16 24.875 1.960 2.894 1.00 0.00 H new ATOM 0 HD11 LEU A 16 23.014 1.684 4.513 1.00 0.00 H new ATOM 0 HD12 LEU A 16 23.138 0.272 3.437 1.00 0.00 H new ATOM 0 HD13 LEU A 16 23.752 0.177 5.104 1.00 0.00 H new ATOM 0 HD21 LEU A 16 25.067 2.942 5.169 1.00 0.00 H new ATOM 0 HD22 LEU A 16 25.801 1.432 5.758 1.00 0.00 H new ATOM 0 HD23 LEU A 16 26.658 2.429 4.559 1.00 0.00 H new ATOM 255 N LEU A 17 27.678 -1.448 1.252 1.00 0.00 N ATOM 256 CA LEU A 17 28.508 -2.625 1.007 1.00 0.00 C ATOM 257 C LEU A 17 29.900 -2.197 0.553 1.00 0.00 C ATOM 258 O LEU A 17 30.910 -2.675 1.069 1.00 0.00 O ATOM 259 CB LEU A 17 27.856 -3.506 -0.070 1.00 0.00 C ATOM 260 CG LEU A 17 28.206 -4.994 0.103 1.00 0.00 C ATOM 261 CD1 LEU A 17 29.723 -5.211 0.142 1.00 0.00 C ATOM 262 CD2 LEU A 17 27.582 -5.531 1.395 1.00 0.00 C ATOM 0 H LEU A 17 26.881 -1.350 0.623 1.00 0.00 H new ATOM 0 HA LEU A 17 28.597 -3.196 1.931 1.00 0.00 H new ATOM 0 HB2 LEU A 17 26.774 -3.383 -0.031 1.00 0.00 H new ATOM 0 HB3 LEU A 17 28.180 -3.171 -1.055 1.00 0.00 H new ATOM 0 HG LEU A 17 27.804 -5.533 -0.755 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.936 -6.273 0.265 1.00 0.00 H new ATOM 0 HD12 LEU A 17 30.165 -4.858 -0.790 1.00 0.00 H new ATOM 0 HD13 LEU A 17 30.148 -4.656 0.978 1.00 0.00 H new ATOM 0 HD21 LEU A 17 27.834 -6.585 1.510 1.00 0.00 H new ATOM 0 HD22 LEU A 17 27.968 -4.970 2.246 1.00 0.00 H new ATOM 0 HD23 LEU A 17 26.499 -5.420 1.349 1.00 0.00 H new ATOM 274 N LEU A 18 29.946 -1.270 -0.396 1.00 0.00 N ATOM 275 CA LEU A 18 31.223 -0.775 -0.898 1.00 0.00 C ATOM 276 C LEU A 18 32.009 -0.117 0.230 1.00 0.00 C ATOM 277 O LEU A 18 33.213 -0.336 0.372 1.00 0.00 O ATOM 278 CB LEU A 18 31.001 0.230 -2.031 1.00 0.00 C ATOM 279 CG LEU A 18 30.658 -0.516 -3.321 1.00 0.00 C ATOM 280 CD1 LEU A 18 29.172 -0.878 -3.328 1.00 0.00 C ATOM 281 CD2 LEU A 18 30.968 0.378 -4.524 1.00 0.00 C ATOM 0 H LEU A 18 29.124 -0.849 -0.830 1.00 0.00 H new ATOM 0 HA LEU A 18 31.792 -1.620 -1.286 1.00 0.00 H new ATOM 0 HB2 LEU A 18 30.194 0.915 -1.770 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.897 0.834 -2.176 1.00 0.00 H new ATOM 0 HG LEU A 18 31.253 -1.428 -3.379 1.00 0.00 H new ATOM 0 HD11 LEU A 18 28.931 -1.409 -4.249 1.00 0.00 H new ATOM 0 HD12 LEU A 18 28.949 -1.515 -2.472 1.00 0.00 H new ATOM 0 HD13 LEU A 18 28.575 0.032 -3.268 1.00 0.00 H new ATOM 0 HD21 LEU A 18 30.724 -0.153 -5.444 1.00 0.00 H new ATOM 0 HD22 LEU A 18 30.374 1.290 -4.462 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.027 0.635 -4.523 1.00 0.00 H new ATOM 293 N LEU A 19 31.315 0.664 1.052 1.00 0.00 N ATOM 294 CA LEU A 19 31.959 1.316 2.185 1.00 0.00 C ATOM 295 C LEU A 19 32.578 0.276 3.117 1.00 0.00 C ATOM 296 O LEU A 19 33.699 0.444 3.595 1.00 0.00 O ATOM 297 CB LEU A 19 30.934 2.159 2.948 1.00 0.00 C ATOM 298 CG LEU A 19 31.647 3.056 3.970 1.00 0.00 C ATOM 299 CD1 LEU A 19 30.812 4.317 4.217 1.00 0.00 C ATOM 300 CD2 LEU A 19 31.825 2.298 5.291 1.00 0.00 C ATOM 0 H LEU A 19 30.318 0.859 0.956 1.00 0.00 H new ATOM 0 HA LEU A 19 32.752 1.965 1.813 1.00 0.00 H new ATOM 0 HB2 LEU A 19 30.363 2.772 2.250 1.00 0.00 H new ATOM 0 HB3 LEU A 19 30.223 1.509 3.457 1.00 0.00 H new ATOM 0 HG LEU A 19 32.625 3.336 3.579 1.00 0.00 H new ATOM 0 HD11 LEU A 19 31.319 4.953 4.943 1.00 0.00 H new ATOM 0 HD12 LEU A 19 30.689 4.861 3.281 1.00 0.00 H new ATOM 0 HD13 LEU A 19 29.833 4.035 4.604 1.00 0.00 H new ATOM 0 HD21 LEU A 19 32.331 2.939 6.013 1.00 0.00 H new ATOM 0 HD22 LEU A 19 30.848 2.013 5.681 1.00 0.00 H new ATOM 0 HD23 LEU A 19 32.422 1.403 5.119 1.00 0.00 H new ATOM 312 N ALA A 20 31.865 -0.824 3.330 1.00 0.00 N ATOM 313 CA ALA A 20 32.334 -1.857 4.248 1.00 0.00 C ATOM 314 C ALA A 20 33.653 -2.452 3.765 1.00 0.00 C ATOM 315 O ALA A 20 34.598 -2.606 4.537 1.00 0.00 O ATOM 316 CB ALA A 20 31.287 -2.965 4.366 1.00 0.00 C ATOM 0 H ALA A 20 30.969 -1.023 2.885 1.00 0.00 H new ATOM 0 HA ALA A 20 32.493 -1.400 5.224 1.00 0.00 H new ATOM 0 HB1 ALA A 20 31.645 -3.732 5.053 1.00 0.00 H new ATOM 0 HB2 ALA A 20 30.355 -2.546 4.744 1.00 0.00 H new ATOM 0 HB3 ALA A 20 31.114 -3.408 3.385 1.00 0.00 H new ATOM 322 N CYS A 21 33.725 -2.749 2.472 1.00 0.00 N ATOM 323 CA CYS A 21 34.912 -3.386 1.914 1.00 0.00 C ATOM 324 C CYS A 21 36.134 -2.493 2.086 1.00 0.00 C ATOM 325 O CYS A 21 37.176 -2.938 2.569 1.00 0.00 O ATOM 326 CB CYS A 21 34.696 -3.679 0.428 1.00 0.00 C ATOM 327 SG CYS A 21 33.357 -4.881 0.236 1.00 0.00 S ATOM 0 H CYS A 21 32.984 -2.561 1.797 1.00 0.00 H new ATOM 0 HA CYS A 21 35.084 -4.320 2.448 1.00 0.00 H new ATOM 0 HB2 CYS A 21 34.451 -2.759 -0.103 1.00 0.00 H new ATOM 0 HB3 CYS A 21 35.614 -4.068 -0.014 1.00 0.00 H new ATOM 0 HG CYS A 21 32.225 -4.322 0.544 1.00 0.00 H new ATOM 333 N ILE A 22 35.992 -1.224 1.719 1.00 0.00 N ATOM 334 CA ILE A 22 37.123 -0.302 1.770 1.00 0.00 C ATOM 335 C ILE A 22 37.610 -0.093 3.204 1.00 0.00 C ATOM 336 O ILE A 22 38.813 0.003 3.445 1.00 0.00 O ATOM 337 CB ILE A 22 36.760 1.037 1.120 1.00 0.00 C ATOM 338 CG1 ILE A 22 35.511 1.632 1.778 1.00 0.00 C ATOM 339 CG2 ILE A 22 36.492 0.814 -0.371 1.00 0.00 C ATOM 340 CD1 ILE A 22 35.246 3.029 1.212 1.00 0.00 C ATOM 0 H ILE A 22 35.119 -0.814 1.387 1.00 0.00 H new ATOM 0 HA ILE A 22 37.941 -0.749 1.205 1.00 0.00 H new ATOM 0 HB ILE A 22 37.589 1.732 1.252 1.00 0.00 H new ATOM 0 HG12 ILE A 22 34.651 0.987 1.598 1.00 0.00 H new ATOM 0 HG13 ILE A 22 35.648 1.687 2.858 1.00 0.00 H new ATOM 0 HG21 ILE A 22 36.233 1.763 -0.840 1.00 0.00 H new ATOM 0 HG22 ILE A 22 37.386 0.407 -0.844 1.00 0.00 H new ATOM 0 HG23 ILE A 22 35.666 0.113 -0.491 1.00 0.00 H new ATOM 0 HD11 ILE A 22 34.357 3.449 1.682 1.00 0.00 H new ATOM 0 HD12 ILE A 22 36.102 3.672 1.415 1.00 0.00 H new ATOM 0 HD13 ILE A 22 35.090 2.962 0.135 1.00 0.00 H new ATOM 352 N PHE A 23 36.687 -0.062 4.159 1.00 0.00 N ATOM 353 CA PHE A 23 37.056 0.143 5.555 1.00 0.00 C ATOM 354 C PHE A 23 37.934 -1.003 6.049 1.00 0.00 C ATOM 355 O PHE A 23 39.024 -0.788 6.581 1.00 0.00 O ATOM 356 CB PHE A 23 35.791 0.233 6.409 1.00 0.00 C ATOM 357 CG PHE A 23 36.057 0.567 7.859 1.00 0.00 C ATOM 358 CD1 PHE A 23 36.327 1.888 8.235 1.00 0.00 C ATOM 359 CD2 PHE A 23 36.026 -0.444 8.826 1.00 0.00 C ATOM 360 CE1 PHE A 23 36.567 2.198 9.579 1.00 0.00 C ATOM 361 CE2 PHE A 23 36.266 -0.135 10.170 1.00 0.00 C ATOM 362 CZ PHE A 23 36.536 1.186 10.547 1.00 0.00 C ATOM 0 H PHE A 23 35.687 -0.175 3.995 1.00 0.00 H new ATOM 0 HA PHE A 23 37.620 1.072 5.639 1.00 0.00 H new ATOM 0 HB2 PHE A 23 35.131 0.991 5.986 1.00 0.00 H new ATOM 0 HB3 PHE A 23 35.260 -0.717 6.356 1.00 0.00 H new ATOM 0 HD1 PHE A 23 36.350 2.668 7.488 1.00 0.00 H new ATOM 0 HD2 PHE A 23 35.817 -1.463 8.535 1.00 0.00 H new ATOM 0 HE1 PHE A 23 36.776 3.217 9.869 1.00 0.00 H new ATOM 0 HE2 PHE A 23 36.243 -0.916 10.916 1.00 0.00 H new ATOM 0 HZ PHE A 23 36.720 1.425 11.584 1.00 0.00 H new ATOM 372 N LEU A 24 37.475 -2.228 5.819 1.00 0.00 N ATOM 373 CA LEU A 24 38.167 -3.396 6.347 1.00 0.00 C ATOM 374 C LEU A 24 39.578 -3.497 5.779 1.00 0.00 C ATOM 375 O LEU A 24 40.541 -3.689 6.523 1.00 0.00 O ATOM 376 CB LEU A 24 37.382 -4.665 6.003 1.00 0.00 C ATOM 377 CG LEU A 24 38.026 -5.875 6.684 1.00 0.00 C ATOM 378 CD1 LEU A 24 37.784 -5.801 8.192 1.00 0.00 C ATOM 379 CD2 LEU A 24 37.404 -7.159 6.133 1.00 0.00 C ATOM 0 H LEU A 24 36.637 -2.436 5.277 1.00 0.00 H new ATOM 0 HA LEU A 24 38.237 -3.291 7.430 1.00 0.00 H new ATOM 0 HB2 LEU A 24 36.347 -4.562 6.328 1.00 0.00 H new ATOM 0 HB3 LEU A 24 37.364 -4.811 4.923 1.00 0.00 H new ATOM 0 HG LEU A 24 39.098 -5.874 6.487 1.00 0.00 H new ATOM 0 HD11 LEU A 24 38.243 -6.663 8.677 1.00 0.00 H new ATOM 0 HD12 LEU A 24 38.225 -4.885 8.587 1.00 0.00 H new ATOM 0 HD13 LEU A 24 36.712 -5.802 8.389 1.00 0.00 H new ATOM 0 HD21 LEU A 24 37.862 -8.022 6.617 1.00 0.00 H new ATOM 0 HD22 LEU A 24 36.332 -7.158 6.331 1.00 0.00 H new ATOM 0 HD23 LEU A 24 37.574 -7.214 5.058 1.00 0.00 H new ATOM 391 N ILE A 25 39.705 -3.334 4.466 1.00 0.00 N ATOM 392 CA ILE A 25 41.000 -3.514 3.816 1.00 0.00 C ATOM 393 C ILE A 25 42.006 -2.453 4.264 1.00 0.00 C ATOM 394 O ILE A 25 43.167 -2.771 4.518 1.00 0.00 O ATOM 395 CB ILE A 25 40.841 -3.510 2.291 1.00 0.00 C ATOM 396 CG1 ILE A 25 42.184 -3.846 1.636 1.00 0.00 C ATOM 397 CG2 ILE A 25 40.360 -2.144 1.800 1.00 0.00 C ATOM 398 CD1 ILE A 25 41.960 -4.200 0.165 1.00 0.00 C ATOM 0 H ILE A 25 38.941 -3.082 3.839 1.00 0.00 H new ATOM 0 HA ILE A 25 41.394 -4.484 4.119 1.00 0.00 H new ATOM 0 HB ILE A 25 40.098 -4.259 2.017 1.00 0.00 H new ATOM 0 HG12 ILE A 25 42.863 -2.997 1.717 1.00 0.00 H new ATOM 0 HG13 ILE A 25 42.655 -4.681 2.154 1.00 0.00 H new ATOM 0 HG21 ILE A 25 40.254 -2.164 0.715 1.00 0.00 H new ATOM 0 HG22 ILE A 25 39.397 -1.913 2.254 1.00 0.00 H new ATOM 0 HG23 ILE A 25 41.086 -1.381 2.080 1.00 0.00 H new ATOM 0 HD11 ILE A 25 42.916 -4.439 -0.301 1.00 0.00 H new ATOM 0 HD12 ILE A 25 41.296 -5.062 0.095 1.00 0.00 H new ATOM 0 HD13 ILE A 25 41.508 -3.352 -0.349 1.00 0.00 H new ATOM 410 N LYS A 26 41.559 -1.205 4.401 1.00 0.00 N ATOM 411 CA LYS A 26 42.463 -0.128 4.794 1.00 0.00 C ATOM 412 C LYS A 26 43.082 -0.404 6.161 1.00 0.00 C ATOM 413 O LYS A 26 44.264 -0.138 6.378 1.00 0.00 O ATOM 414 CB LYS A 26 41.714 1.205 4.824 1.00 0.00 C ATOM 415 CG LYS A 26 41.381 1.637 3.394 1.00 0.00 C ATOM 416 CD LYS A 26 40.463 2.861 3.426 1.00 0.00 C ATOM 417 CE LYS A 26 41.229 4.071 3.968 1.00 0.00 C ATOM 418 NZ LYS A 26 41.149 4.085 5.456 1.00 0.00 N ATOM 0 H LYS A 26 40.592 -0.919 4.248 1.00 0.00 H new ATOM 0 HA LYS A 26 43.265 -0.075 4.057 1.00 0.00 H new ATOM 0 HB2 LYS A 26 40.799 1.107 5.408 1.00 0.00 H new ATOM 0 HB3 LYS A 26 42.323 1.966 5.312 1.00 0.00 H new ATOM 0 HG2 LYS A 26 42.297 1.871 2.852 1.00 0.00 H new ATOM 0 HG3 LYS A 26 40.895 0.820 2.861 1.00 0.00 H new ATOM 0 HD2 LYS A 26 40.091 3.074 2.424 1.00 0.00 H new ATOM 0 HD3 LYS A 26 39.594 2.659 4.052 1.00 0.00 H new ATOM 0 HE2 LYS A 26 42.271 4.028 3.650 1.00 0.00 H new ATOM 0 HE3 LYS A 26 40.810 4.992 3.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 40.851 5.028 5.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 40.458 3.376 5.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 42.083 3.862 5.856 1.00 0.00 H new ATOM 432 N ILE A 27 42.280 -0.936 7.078 1.00 0.00 N ATOM 433 CA ILE A 27 42.775 -1.245 8.416 1.00 0.00 C ATOM 434 C ILE A 27 43.814 -2.365 8.359 1.00 0.00 C ATOM 435 O ILE A 27 44.908 -2.235 8.907 1.00 0.00 O ATOM 436 CB ILE A 27 41.609 -1.644 9.331 1.00 0.00 C ATOM 437 CG1 ILE A 27 40.583 -0.505 9.376 1.00 0.00 C ATOM 438 CG2 ILE A 27 42.123 -1.903 10.753 1.00 0.00 C ATOM 439 CD1 ILE A 27 39.295 -0.971 10.064 1.00 0.00 C ATOM 0 H ILE A 27 41.297 -1.160 6.923 1.00 0.00 H new ATOM 0 HA ILE A 27 43.253 -0.354 8.824 1.00 0.00 H new ATOM 0 HB ILE A 27 41.146 -2.550 8.940 1.00 0.00 H new ATOM 0 HG12 ILE A 27 41.000 0.348 9.911 1.00 0.00 H new ATOM 0 HG13 ILE A 27 40.360 -0.168 8.364 1.00 0.00 H new ATOM 0 HG21 ILE A 27 41.289 -2.186 11.396 1.00 0.00 H new ATOM 0 HG22 ILE A 27 42.856 -2.710 10.734 1.00 0.00 H new ATOM 0 HG23 ILE A 27 42.590 -0.998 11.142 1.00 0.00 H new ATOM 0 HD11 ILE A 27 38.578 -0.151 10.087 1.00 0.00 H new ATOM 0 HD12 ILE A 27 38.870 -1.809 9.511 1.00 0.00 H new ATOM 0 HD13 ILE A 27 39.520 -1.285 11.083 1.00 0.00 H new ATOM 451 N LEU A 28 43.469 -3.454 7.682 1.00 0.00 N ATOM 452 CA LEU A 28 44.344 -4.625 7.620 1.00 0.00 C ATOM 453 C LEU A 28 45.699 -4.296 6.994 1.00 0.00 C ATOM 454 O LEU A 28 46.715 -4.894 7.352 1.00 0.00 O ATOM 455 CB LEU A 28 43.670 -5.735 6.811 1.00 0.00 C ATOM 456 CG LEU A 28 42.364 -6.155 7.489 1.00 0.00 C ATOM 457 CD1 LEU A 28 41.613 -7.133 6.585 1.00 0.00 C ATOM 458 CD2 LEU A 28 42.675 -6.840 8.822 1.00 0.00 C ATOM 0 H LEU A 28 42.593 -3.553 7.169 1.00 0.00 H new ATOM 0 HA LEU A 28 44.518 -4.956 8.644 1.00 0.00 H new ATOM 0 HB2 LEU A 28 43.468 -5.387 5.798 1.00 0.00 H new ATOM 0 HB3 LEU A 28 44.338 -6.592 6.727 1.00 0.00 H new ATOM 0 HG LEU A 28 41.750 -5.272 7.667 1.00 0.00 H new ATOM 0 HD11 LEU A 28 40.683 -7.433 7.067 1.00 0.00 H new ATOM 0 HD12 LEU A 28 41.390 -6.651 5.633 1.00 0.00 H new ATOM 0 HD13 LEU A 28 42.231 -8.014 6.409 1.00 0.00 H new ATOM 0 HD21 LEU A 28 41.744 -7.138 9.304 1.00 0.00 H new ATOM 0 HD22 LEU A 28 43.290 -7.722 8.643 1.00 0.00 H new ATOM 0 HD23 LEU A 28 43.213 -6.148 9.470 1.00 0.00 H new