USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 291 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 81 MET CE :methyl -142:sc= -0.156 (180deg=-0.363) USER MOD Single : A 87 THR OG1 : rot -43:sc= -0.712 USER MOD Single : A 92 SER OG : rot 75:sc= 0.0003 USER MOD Single : A 93 TYR OH : rot 180:sc= 0 USER MOD Single : B 81 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : B 87 THR OG1 : rot 80:sc= 0.0255 USER MOD ----------------------------------------------------------------- ATOM 207 N LEU A 75 -13.724 -2.170 3.206 1.00 0.72 N ATOM 208 CA LEU A 75 -12.616 -2.606 4.100 1.00 0.69 C ATOM 209 C LEU A 75 -11.433 -3.088 3.261 1.00 0.58 C ATOM 210 O LEU A 75 -10.303 -2.712 3.501 1.00 0.50 O ATOM 211 CB LEU A 75 -13.106 -3.746 4.998 1.00 0.82 C ATOM 212 CG LEU A 75 -12.190 -3.876 6.218 1.00 0.88 C ATOM 213 CD1 LEU A 75 -12.698 -5.002 7.117 1.00 0.87 C ATOM 214 CD2 LEU A 75 -10.770 -4.205 5.760 1.00 1.02 C ATOM 0 HA LEU A 75 -12.298 -1.766 4.717 1.00 0.69 H new ATOM 0 HB2 LEU A 75 -14.130 -3.554 5.319 1.00 0.82 H new ATOM 0 HB3 LEU A 75 -13.118 -4.682 4.439 1.00 0.82 H new ATOM 0 HG LEU A 75 -12.189 -2.935 6.769 1.00 0.88 H new ATOM 0 HD11 LEU A 75 -12.047 -5.096 7.986 1.00 0.87 H new ATOM 0 HD12 LEU A 75 -13.712 -4.775 7.446 1.00 0.87 H new ATOM 0 HD13 LEU A 75 -12.698 -5.940 6.561 1.00 0.87 H new ATOM 0 HD21 LEU A 75 -10.119 -4.297 6.630 1.00 1.02 H new ATOM 0 HD22 LEU A 75 -10.774 -5.145 5.209 1.00 1.02 H new ATOM 0 HD23 LEU A 75 -10.402 -3.408 5.114 1.00 1.02 H new ATOM 226 N ILE A 76 -11.670 -3.913 2.277 1.00 0.62 N ATOM 227 CA ILE A 76 -10.533 -4.394 1.447 1.00 0.57 C ATOM 228 C ILE A 76 -9.807 -3.188 0.844 1.00 0.45 C ATOM 229 O ILE A 76 -8.598 -3.083 0.911 1.00 0.38 O ATOM 230 CB ILE A 76 -11.060 -5.291 0.323 1.00 0.69 C ATOM 231 CG1 ILE A 76 -11.861 -6.446 0.928 1.00 0.91 C ATOM 232 CG2 ILE A 76 -9.885 -5.854 -0.476 1.00 0.76 C ATOM 233 CD1 ILE A 76 -12.701 -7.108 -0.166 1.00 1.10 C ATOM 0 H ILE A 76 -12.589 -4.270 2.016 1.00 0.62 H new ATOM 0 HA ILE A 76 -9.843 -4.966 2.067 1.00 0.57 H new ATOM 0 HB ILE A 76 -11.701 -4.706 -0.337 1.00 0.69 H new ATOM 0 HG12 ILE A 76 -11.187 -7.176 1.376 1.00 0.91 H new ATOM 0 HG13 ILE A 76 -12.507 -6.077 1.725 1.00 0.91 H new ATOM 0 HG21 ILE A 76 -10.261 -6.492 -1.276 1.00 0.76 H new ATOM 0 HG22 ILE A 76 -9.311 -5.033 -0.906 1.00 0.76 H new ATOM 0 HG23 ILE A 76 -9.243 -6.439 0.183 1.00 0.76 H new ATOM 0 HD11 ILE A 76 -13.273 -7.931 0.262 1.00 1.10 H new ATOM 0 HD12 ILE A 76 -13.385 -6.375 -0.593 1.00 1.10 H new ATOM 0 HD13 ILE A 76 -12.044 -7.490 -0.948 1.00 1.10 H new ATOM 245 N ILE A 77 -10.537 -2.267 0.274 1.00 0.44 N ATOM 246 CA ILE A 77 -9.882 -1.062 -0.310 1.00 0.36 C ATOM 247 C ILE A 77 -9.090 -0.344 0.782 1.00 0.28 C ATOM 248 O ILE A 77 -7.943 0.017 0.607 1.00 0.25 O ATOM 249 CB ILE A 77 -10.946 -0.118 -0.872 1.00 0.39 C ATOM 250 CG1 ILE A 77 -11.795 -0.862 -1.905 1.00 1.21 C ATOM 251 CG2 ILE A 77 -10.265 1.077 -1.541 1.00 1.18 C ATOM 252 CD1 ILE A 77 -13.190 -0.237 -1.966 1.00 1.58 C ATOM 0 H ILE A 77 -11.553 -2.297 0.188 1.00 0.44 H new ATOM 0 HA ILE A 77 -9.211 -1.365 -1.114 1.00 0.36 H new ATOM 0 HB ILE A 77 -11.584 0.233 -0.061 1.00 0.39 H new ATOM 0 HG12 ILE A 77 -11.320 -0.813 -2.885 1.00 1.21 H new ATOM 0 HG13 ILE A 77 -11.869 -1.916 -1.639 1.00 1.21 H new ATOM 0 HG21 ILE A 77 -11.023 1.750 -1.942 1.00 1.18 H new ATOM 0 HG22 ILE A 77 -9.659 1.608 -0.807 1.00 1.18 H new ATOM 0 HG23 ILE A 77 -9.627 0.725 -2.352 1.00 1.18 H new ATOM 0 HD11 ILE A 77 -13.794 -0.767 -2.702 1.00 1.58 H new ATOM 0 HD12 ILE A 77 -13.664 -0.309 -0.987 1.00 1.58 H new ATOM 0 HD13 ILE A 77 -13.107 0.811 -2.252 1.00 1.58 H new ATOM 264 N PHE A 78 -9.708 -0.139 1.913 1.00 0.31 N ATOM 265 CA PHE A 78 -9.017 0.553 3.038 1.00 0.32 C ATOM 266 C PHE A 78 -7.740 -0.218 3.402 1.00 0.30 C ATOM 267 O PHE A 78 -6.685 0.359 3.568 1.00 0.30 O ATOM 268 CB PHE A 78 -9.979 0.675 4.244 1.00 0.41 C ATOM 269 CG PHE A 78 -9.357 0.121 5.507 1.00 0.80 C ATOM 270 CD1 PHE A 78 -8.269 0.772 6.097 1.00 1.52 C ATOM 271 CD2 PHE A 78 -9.872 -1.044 6.078 1.00 1.66 C ATOM 272 CE1 PHE A 78 -7.694 0.254 7.265 1.00 1.97 C ATOM 273 CE2 PHE A 78 -9.301 -1.563 7.246 1.00 2.09 C ATOM 274 CZ PHE A 78 -8.212 -0.914 7.839 1.00 1.95 C ATOM 0 H PHE A 78 -10.668 -0.423 2.107 1.00 0.31 H new ATOM 0 HA PHE A 78 -8.729 1.561 2.741 1.00 0.32 H new ATOM 0 HB2 PHE A 78 -10.243 1.722 4.396 1.00 0.41 H new ATOM 0 HB3 PHE A 78 -10.904 0.141 4.028 1.00 0.41 H new ATOM 0 HD1 PHE A 78 -7.872 1.673 5.653 1.00 1.52 H new ATOM 0 HD2 PHE A 78 -10.711 -1.545 5.619 1.00 1.66 H new ATOM 0 HE1 PHE A 78 -6.853 0.754 7.722 1.00 1.97 H new ATOM 0 HE2 PHE A 78 -9.700 -2.463 7.689 1.00 2.09 H new ATOM 0 HZ PHE A 78 -7.771 -1.314 8.740 1.00 1.95 H new ATOM 284 N GLY A 79 -7.829 -1.516 3.537 1.00 0.31 N ATOM 285 CA GLY A 79 -6.615 -2.303 3.900 1.00 0.32 C ATOM 286 C GLY A 79 -5.518 -2.046 2.869 1.00 0.26 C ATOM 287 O GLY A 79 -4.383 -1.786 3.212 1.00 0.26 O ATOM 0 H GLY A 79 -8.683 -2.060 3.413 1.00 0.31 H new ATOM 0 HA2 GLY A 79 -6.269 -2.021 4.894 1.00 0.32 H new ATOM 0 HA3 GLY A 79 -6.854 -3.366 3.936 1.00 0.32 H new ATOM 291 N VAL A 80 -5.842 -2.108 1.606 1.00 0.23 N ATOM 292 CA VAL A 80 -4.803 -1.855 0.572 1.00 0.22 C ATOM 293 C VAL A 80 -4.202 -0.468 0.807 1.00 0.21 C ATOM 294 O VAL A 80 -2.998 -0.297 0.843 1.00 0.22 O ATOM 295 CB VAL A 80 -5.445 -1.923 -0.814 1.00 0.24 C ATOM 296 CG1 VAL A 80 -4.382 -1.667 -1.884 1.00 0.28 C ATOM 297 CG2 VAL A 80 -6.056 -3.313 -1.022 1.00 0.28 C ATOM 0 H VAL A 80 -6.773 -2.321 1.249 1.00 0.23 H new ATOM 0 HA VAL A 80 -4.016 -2.606 0.635 1.00 0.22 H new ATOM 0 HB VAL A 80 -6.225 -1.166 -0.892 1.00 0.24 H new ATOM 0 HG11 VAL A 80 -4.841 -1.716 -2.872 1.00 0.28 H new ATOM 0 HG12 VAL A 80 -3.946 -0.679 -1.735 1.00 0.28 H new ATOM 0 HG13 VAL A 80 -3.601 -2.423 -1.809 1.00 0.28 H new ATOM 0 HG21 VAL A 80 -6.515 -3.365 -2.009 1.00 0.28 H new ATOM 0 HG22 VAL A 80 -5.275 -4.069 -0.945 1.00 0.28 H new ATOM 0 HG23 VAL A 80 -6.814 -3.495 -0.260 1.00 0.28 H new ATOM 307 N MET A 81 -5.034 0.521 0.997 1.00 0.22 N ATOM 308 CA MET A 81 -4.514 1.889 1.265 1.00 0.25 C ATOM 309 C MET A 81 -3.621 1.846 2.505 1.00 0.27 C ATOM 310 O MET A 81 -2.527 2.375 2.521 1.00 0.28 O ATOM 311 CB MET A 81 -5.685 2.844 1.506 1.00 0.29 C ATOM 312 CG MET A 81 -6.446 3.061 0.197 1.00 0.36 C ATOM 313 SD MET A 81 -7.283 4.665 0.243 1.00 1.07 S ATOM 314 CE MET A 81 -8.810 4.103 1.034 1.00 1.70 C ATOM 0 H MET A 81 -6.050 0.439 0.978 1.00 0.22 H new ATOM 0 HA MET A 81 -3.938 2.240 0.409 1.00 0.25 H new ATOM 0 HB2 MET A 81 -6.353 2.433 2.263 1.00 0.29 H new ATOM 0 HB3 MET A 81 -5.318 3.797 1.888 1.00 0.29 H new ATOM 0 HG2 MET A 81 -5.757 3.023 -0.647 1.00 0.36 H new ATOM 0 HG3 MET A 81 -7.174 2.263 0.051 1.00 0.36 H new ATOM 0 HE1 MET A 81 -9.660 4.630 0.600 1.00 1.70 H new ATOM 0 HE2 MET A 81 -8.929 3.031 0.876 1.00 1.70 H new ATOM 0 HE3 MET A 81 -8.763 4.309 2.103 1.00 1.70 H new ATOM 324 N ALA A 82 -4.089 1.213 3.549 1.00 0.28 N ATOM 325 CA ALA A 82 -3.289 1.120 4.801 1.00 0.32 C ATOM 326 C ALA A 82 -1.932 0.471 4.504 1.00 0.30 C ATOM 327 O ALA A 82 -0.905 0.946 4.944 1.00 0.30 O ATOM 328 CB ALA A 82 -4.051 0.310 5.861 1.00 0.37 C ATOM 0 H ALA A 82 -4.999 0.754 3.586 1.00 0.28 H new ATOM 0 HA ALA A 82 -3.121 2.124 5.191 1.00 0.32 H new ATOM 0 HB1 ALA A 82 -3.454 0.250 6.771 1.00 0.37 H new ATOM 0 HB2 ALA A 82 -5.000 0.800 6.081 1.00 0.37 H new ATOM 0 HB3 ALA A 82 -4.240 -0.695 5.484 1.00 0.37 H new ATOM 334 N GLY A 83 -1.908 -0.616 3.769 1.00 0.28 N ATOM 335 CA GLY A 83 -0.604 -1.268 3.477 1.00 0.27 C ATOM 336 C GLY A 83 0.322 -0.259 2.802 1.00 0.23 C ATOM 337 O GLY A 83 1.467 -0.110 3.179 1.00 0.23 O ATOM 0 H GLY A 83 -2.727 -1.071 3.366 1.00 0.28 H new ATOM 0 HA2 GLY A 83 -0.152 -1.634 4.399 1.00 0.27 H new ATOM 0 HA3 GLY A 83 -0.753 -2.132 2.830 1.00 0.27 H new ATOM 341 N VAL A 84 -0.160 0.447 1.816 1.00 0.21 N ATOM 342 CA VAL A 84 0.712 1.451 1.144 1.00 0.19 C ATOM 343 C VAL A 84 1.224 2.451 2.188 1.00 0.20 C ATOM 344 O VAL A 84 2.401 2.751 2.254 1.00 0.19 O ATOM 345 CB VAL A 84 -0.095 2.195 0.079 1.00 0.22 C ATOM 346 CG1 VAL A 84 0.755 3.320 -0.514 1.00 0.28 C ATOM 347 CG2 VAL A 84 -0.496 1.221 -1.031 1.00 0.27 C ATOM 0 H VAL A 84 -1.109 0.374 1.450 1.00 0.21 H new ATOM 0 HA VAL A 84 1.556 0.948 0.672 1.00 0.19 H new ATOM 0 HB VAL A 84 -0.991 2.618 0.534 1.00 0.22 H new ATOM 0 HG11 VAL A 84 0.179 3.850 -1.273 1.00 0.28 H new ATOM 0 HG12 VAL A 84 1.041 4.015 0.276 1.00 0.28 H new ATOM 0 HG13 VAL A 84 1.652 2.898 -0.968 1.00 0.28 H new ATOM 0 HG21 VAL A 84 -1.071 1.751 -1.790 1.00 0.27 H new ATOM 0 HG22 VAL A 84 0.400 0.798 -1.485 1.00 0.27 H new ATOM 0 HG23 VAL A 84 -1.103 0.419 -0.610 1.00 0.27 H new ATOM 357 N ILE A 85 0.345 2.961 3.012 1.00 0.23 N ATOM 358 CA ILE A 85 0.772 3.933 4.060 1.00 0.27 C ATOM 359 C ILE A 85 1.844 3.299 4.952 1.00 0.27 C ATOM 360 O ILE A 85 2.860 3.901 5.241 1.00 0.28 O ATOM 361 CB ILE A 85 -0.437 4.322 4.913 1.00 0.33 C ATOM 362 CG1 ILE A 85 -1.518 4.930 4.015 1.00 0.67 C ATOM 363 CG2 ILE A 85 -0.012 5.351 5.962 1.00 0.75 C ATOM 364 CD1 ILE A 85 -2.887 4.754 4.675 1.00 1.20 C ATOM 0 H ILE A 85 -0.652 2.745 3.003 1.00 0.23 H new ATOM 0 HA ILE A 85 1.184 4.821 3.581 1.00 0.27 H new ATOM 0 HB ILE A 85 -0.830 3.436 5.411 1.00 0.33 H new ATOM 0 HG12 ILE A 85 -1.316 5.988 3.849 1.00 0.67 H new ATOM 0 HG13 ILE A 85 -1.508 4.447 3.038 1.00 0.67 H new ATOM 0 HG21 ILE A 85 -0.873 5.628 6.570 1.00 0.75 H new ATOM 0 HG22 ILE A 85 0.760 4.922 6.601 1.00 0.75 H new ATOM 0 HG23 ILE A 85 0.381 6.237 5.464 1.00 0.75 H new ATOM 0 HD11 ILE A 85 -3.657 5.187 4.036 1.00 1.20 H new ATOM 0 HD12 ILE A 85 -3.088 3.692 4.818 1.00 1.20 H new ATOM 0 HD13 ILE A 85 -2.892 5.258 5.642 1.00 1.20 H new ATOM 376 N GLY A 86 1.621 2.092 5.400 1.00 0.29 N ATOM 377 CA GLY A 86 2.621 1.424 6.281 1.00 0.33 C ATOM 378 C GLY A 86 3.974 1.367 5.574 1.00 0.30 C ATOM 379 O GLY A 86 4.997 1.689 6.146 1.00 0.33 O ATOM 0 H GLY A 86 0.789 1.540 5.193 1.00 0.29 H new ATOM 0 HA2 GLY A 86 2.714 1.969 7.221 1.00 0.33 H new ATOM 0 HA3 GLY A 86 2.286 0.417 6.528 1.00 0.33 H new ATOM 383 N THR A 87 3.993 0.959 4.335 1.00 0.25 N ATOM 384 CA THR A 87 5.286 0.884 3.602 1.00 0.25 C ATOM 385 C THR A 87 5.951 2.260 3.616 1.00 0.26 C ATOM 386 O THR A 87 7.125 2.389 3.905 1.00 0.32 O ATOM 387 CB THR A 87 5.030 0.452 2.157 1.00 0.24 C ATOM 388 OG1 THR A 87 4.603 -0.903 2.138 1.00 0.34 O ATOM 389 CG2 THR A 87 6.320 0.595 1.346 1.00 0.31 C ATOM 0 H THR A 87 3.172 0.675 3.801 1.00 0.25 H new ATOM 0 HA THR A 87 5.940 0.157 4.084 1.00 0.25 H new ATOM 0 HB THR A 87 4.256 1.082 1.719 1.00 0.24 H new ATOM 0 HG1 THR A 87 5.153 -1.428 2.756 1.00 0.34 H new ATOM 0 HG21 THR A 87 6.138 0.287 0.316 1.00 0.31 H new ATOM 0 HG22 THR A 87 6.646 1.635 1.362 1.00 0.31 H new ATOM 0 HG23 THR A 87 7.095 -0.035 1.782 1.00 0.31 H new ATOM 397 N ILE A 88 5.212 3.292 3.313 1.00 0.24 N ATOM 398 CA ILE A 88 5.807 4.658 3.319 1.00 0.33 C ATOM 399 C ILE A 88 6.398 4.942 4.703 1.00 0.39 C ATOM 400 O ILE A 88 7.514 5.407 4.830 1.00 0.47 O ATOM 401 CB ILE A 88 4.719 5.689 3.008 1.00 0.37 C ATOM 402 CG1 ILE A 88 4.201 5.470 1.585 1.00 0.39 C ATOM 403 CG2 ILE A 88 5.301 7.099 3.126 1.00 0.47 C ATOM 404 CD1 ILE A 88 2.985 6.365 1.343 1.00 0.49 C ATOM 0 H ILE A 88 4.224 3.249 3.062 1.00 0.24 H new ATOM 0 HA ILE A 88 6.591 4.721 2.565 1.00 0.33 H new ATOM 0 HB ILE A 88 3.898 5.575 3.716 1.00 0.37 H new ATOM 0 HG12 ILE A 88 4.984 5.699 0.862 1.00 0.39 H new ATOM 0 HG13 ILE A 88 3.930 4.424 1.442 1.00 0.39 H new ATOM 0 HG21 ILE A 88 4.526 7.832 2.904 1.00 0.47 H new ATOM 0 HG22 ILE A 88 5.670 7.256 4.139 1.00 0.47 H new ATOM 0 HG23 ILE A 88 6.122 7.214 2.418 1.00 0.47 H new ATOM 0 HD11 ILE A 88 2.615 6.210 0.330 1.00 0.49 H new ATOM 0 HD12 ILE A 88 2.201 6.115 2.058 1.00 0.49 H new ATOM 0 HD13 ILE A 88 3.271 7.409 1.469 1.00 0.49 H new ATOM 416 N LEU A 89 5.657 4.662 5.740 1.00 0.39 N ATOM 417 CA LEU A 89 6.170 4.908 7.116 1.00 0.49 C ATOM 418 C LEU A 89 7.483 4.137 7.311 1.00 0.53 C ATOM 419 O LEU A 89 8.458 4.668 7.803 1.00 0.62 O ATOM 420 CB LEU A 89 5.092 4.485 8.143 1.00 0.53 C ATOM 421 CG LEU A 89 5.551 3.297 9.003 1.00 0.59 C ATOM 422 CD1 LEU A 89 6.651 3.754 9.963 1.00 0.68 C ATOM 423 CD2 LEU A 89 4.362 2.770 9.810 1.00 0.65 C ATOM 0 H LEU A 89 4.716 4.272 5.693 1.00 0.39 H new ATOM 0 HA LEU A 89 6.379 5.967 7.266 1.00 0.49 H new ATOM 0 HB2 LEU A 89 4.855 5.330 8.789 1.00 0.53 H new ATOM 0 HB3 LEU A 89 4.175 4.219 7.617 1.00 0.53 H new ATOM 0 HG LEU A 89 5.938 2.508 8.358 1.00 0.59 H new ATOM 0 HD11 LEU A 89 6.976 2.911 10.572 1.00 0.68 H new ATOM 0 HD12 LEU A 89 7.497 4.136 9.392 1.00 0.68 H new ATOM 0 HD13 LEU A 89 6.265 4.542 10.610 1.00 0.68 H new ATOM 0 HD21 LEU A 89 4.683 1.927 10.422 1.00 0.65 H new ATOM 0 HD22 LEU A 89 3.980 3.562 10.455 1.00 0.65 H new ATOM 0 HD23 LEU A 89 3.575 2.446 9.129 1.00 0.65 H new ATOM 435 N LEU A 90 7.513 2.888 6.930 1.00 0.49 N ATOM 436 CA LEU A 90 8.760 2.087 7.095 1.00 0.57 C ATOM 437 C LEU A 90 9.913 2.782 6.365 1.00 0.60 C ATOM 438 O LEU A 90 10.990 2.945 6.902 1.00 0.71 O ATOM 439 CB LEU A 90 8.552 0.690 6.507 1.00 0.56 C ATOM 440 CG LEU A 90 7.684 -0.140 7.457 1.00 1.24 C ATOM 441 CD1 LEU A 90 6.675 -0.959 6.650 1.00 1.76 C ATOM 442 CD2 LEU A 90 8.574 -1.087 8.267 1.00 1.92 C ATOM 0 H LEU A 90 6.728 2.388 6.512 1.00 0.49 H new ATOM 0 HA LEU A 90 8.999 2.002 8.155 1.00 0.57 H new ATOM 0 HB2 LEU A 90 8.074 0.763 5.530 1.00 0.56 H new ATOM 0 HB3 LEU A 90 9.514 0.201 6.355 1.00 0.56 H new ATOM 0 HG LEU A 90 7.151 0.528 8.133 1.00 1.24 H new ATOM 0 HD11 LEU A 90 6.059 -1.549 7.329 1.00 1.76 H new ATOM 0 HD12 LEU A 90 6.039 -0.287 6.074 1.00 1.76 H new ATOM 0 HD13 LEU A 90 7.207 -1.626 5.972 1.00 1.76 H new ATOM 0 HD21 LEU A 90 7.956 -1.678 8.943 1.00 1.92 H new ATOM 0 HD22 LEU A 90 9.109 -1.753 7.589 1.00 1.92 H new ATOM 0 HD23 LEU A 90 9.292 -0.506 8.846 1.00 1.92 H new ATOM 454 N ILE A 91 9.694 3.198 5.147 1.00 0.55 N ATOM 455 CA ILE A 91 10.779 3.885 4.390 1.00 0.65 C ATOM 456 C ILE A 91 11.249 5.104 5.177 1.00 0.75 C ATOM 457 O ILE A 91 12.432 5.319 5.351 1.00 0.87 O ATOM 458 CB ILE A 91 10.252 4.324 3.022 1.00 0.63 C ATOM 459 CG1 ILE A 91 9.879 3.087 2.202 1.00 0.58 C ATOM 460 CG2 ILE A 91 11.336 5.113 2.286 1.00 0.75 C ATOM 461 CD1 ILE A 91 9.578 3.501 0.761 1.00 0.66 C ATOM 0 H ILE A 91 8.813 3.092 4.644 1.00 0.55 H new ATOM 0 HA ILE A 91 11.615 3.201 4.248 1.00 0.65 H new ATOM 0 HB ILE A 91 9.372 4.954 3.156 1.00 0.63 H new ATOM 0 HG12 ILE A 91 10.696 2.365 2.221 1.00 0.58 H new ATOM 0 HG13 ILE A 91 9.010 2.596 2.640 1.00 0.58 H new ATOM 0 HG21 ILE A 91 10.960 5.426 1.312 1.00 0.75 H new ATOM 0 HG22 ILE A 91 11.606 5.993 2.870 1.00 0.75 H new ATOM 0 HG23 ILE A 91 12.216 4.484 2.151 1.00 0.75 H new ATOM 0 HD11 ILE A 91 9.312 2.620 0.177 1.00 0.66 H new ATOM 0 HD12 ILE A 91 8.747 4.207 0.751 1.00 0.66 H new ATOM 0 HD13 ILE A 91 10.459 3.972 0.326 1.00 0.66 H new ATOM 473 N SER A 92 10.340 5.904 5.665 1.00 0.73 N ATOM 474 CA SER A 92 10.770 7.094 6.444 1.00 0.87 C ATOM 475 C SER A 92 11.632 6.616 7.609 1.00 0.94 C ATOM 476 O SER A 92 12.706 7.128 7.846 1.00 1.07 O ATOM 477 CB SER A 92 9.542 7.828 6.982 1.00 0.86 C ATOM 478 OG SER A 92 8.772 8.319 5.892 1.00 1.29 O ATOM 0 H SER A 92 9.332 5.786 5.559 1.00 0.73 H new ATOM 0 HA SER A 92 11.337 7.775 5.809 1.00 0.87 H new ATOM 0 HB2 SER A 92 8.941 7.155 7.593 1.00 0.86 H new ATOM 0 HB3 SER A 92 9.850 8.652 7.625 1.00 0.86 H new ATOM 0 HG SER A 92 8.294 7.576 5.468 1.00 1.29 H new ATOM 484 N TYR A 93 11.179 5.616 8.320 1.00 0.89 N ATOM 485 CA TYR A 93 11.981 5.083 9.458 1.00 1.00 C ATOM 486 C TYR A 93 13.356 4.650 8.943 1.00 1.05 C ATOM 487 O TYR A 93 14.377 4.973 9.517 1.00 1.18 O ATOM 488 CB TYR A 93 11.262 3.882 10.077 1.00 0.96 C ATOM 489 CG TYR A 93 11.644 3.766 11.534 1.00 1.27 C ATOM 490 CD1 TYR A 93 11.389 4.827 12.411 1.00 2.13 C ATOM 491 CD2 TYR A 93 12.253 2.598 12.006 1.00 1.62 C ATOM 492 CE1 TYR A 93 11.743 4.720 13.761 1.00 2.53 C ATOM 493 CE2 TYR A 93 12.607 2.491 13.357 1.00 1.95 C ATOM 494 CZ TYR A 93 12.353 3.552 14.233 1.00 2.15 C ATOM 495 OH TYR A 93 12.703 3.447 15.564 1.00 2.64 O ATOM 0 H TYR A 93 10.288 5.146 8.161 1.00 0.89 H new ATOM 0 HA TYR A 93 12.100 5.857 10.216 1.00 1.00 H new ATOM 0 HB2 TYR A 93 10.183 4.001 9.981 1.00 0.96 H new ATOM 0 HB3 TYR A 93 11.531 2.969 9.545 1.00 0.96 H new ATOM 0 HD1 TYR A 93 10.919 5.728 12.046 1.00 2.13 H new ATOM 0 HD2 TYR A 93 12.450 1.780 11.329 1.00 1.62 H new ATOM 0 HE1 TYR A 93 11.546 5.538 14.438 1.00 2.53 H new ATOM 0 HE2 TYR A 93 13.076 1.589 13.723 1.00 1.95 H new ATOM 0 HH TYR A 93 13.115 2.572 15.726 1.00 2.64 H new ATOM 505 N GLY A 94 13.388 3.927 7.854 1.00 0.97 N ATOM 506 CA GLY A 94 14.690 3.481 7.288 1.00 1.05 C ATOM 507 C GLY A 94 15.552 4.712 7.029 1.00 1.16 C ATOM 508 O GLY A 94 16.717 4.753 7.370 1.00 1.29 O ATOM 0 H GLY A 94 12.564 3.627 7.333 1.00 0.97 H new ATOM 0 HA2 GLY A 94 15.193 2.806 7.980 1.00 1.05 H new ATOM 0 HA3 GLY A 94 14.531 2.928 6.362 1.00 1.05 H new ATOM 512 N ILE A 95 14.984 5.722 6.430 1.00 1.14 N ATOM 513 CA ILE A 95 15.773 6.957 6.152 1.00 1.29 C ATOM 514 C ILE A 95 16.355 7.482 7.474 1.00 1.41 C ATOM 515 O ILE A 95 17.523 7.811 7.553 1.00 1.55 O ATOM 516 CB ILE A 95 14.870 8.024 5.507 1.00 1.28 C ATOM 517 CG1 ILE A 95 14.805 7.787 3.995 1.00 1.74 C ATOM 518 CG2 ILE A 95 15.437 9.425 5.762 1.00 1.77 C ATOM 519 CD1 ILE A 95 13.351 7.857 3.525 1.00 2.19 C ATOM 0 H ILE A 95 14.012 5.747 6.122 1.00 1.14 H new ATOM 0 HA ILE A 95 16.584 6.729 5.461 1.00 1.29 H new ATOM 0 HB ILE A 95 13.874 7.952 5.945 1.00 1.28 H new ATOM 0 HG12 ILE A 95 15.402 8.535 3.474 1.00 1.74 H new ATOM 0 HG13 ILE A 95 15.230 6.813 3.751 1.00 1.74 H new ATOM 0 HG21 ILE A 95 14.788 10.170 5.300 1.00 1.77 H new ATOM 0 HG22 ILE A 95 15.490 9.606 6.836 1.00 1.77 H new ATOM 0 HG23 ILE A 95 16.436 9.497 5.332 1.00 1.77 H new ATOM 0 HD11 ILE A 95 13.308 7.688 2.449 1.00 2.19 H new ATOM 0 HD12 ILE A 95 12.766 7.092 4.036 1.00 2.19 H new ATOM 0 HD13 ILE A 95 12.941 8.841 3.754 1.00 2.19 H new ATOM 531 N ARG A 96 15.565 7.557 8.514 1.00 1.37 N ATOM 532 CA ARG A 96 16.110 8.058 9.811 1.00 1.51 C ATOM 533 C ARG A 96 17.304 7.189 10.208 1.00 1.58 C ATOM 534 O ARG A 96 18.348 7.682 10.583 1.00 1.73 O ATOM 535 CB ARG A 96 15.047 7.965 10.913 1.00 1.46 C ATOM 536 CG ARG A 96 13.676 8.352 10.360 1.00 1.73 C ATOM 537 CD ARG A 96 13.793 9.621 9.514 1.00 2.03 C ATOM 538 NE ARG A 96 12.450 9.987 8.985 1.00 2.00 N ATOM 539 CZ ARG A 96 12.241 11.183 8.508 1.00 2.45 C ATOM 540 NH1 ARG A 96 13.201 11.818 7.895 1.00 3.14 N ATOM 541 NH2 ARG A 96 11.071 11.745 8.646 1.00 2.76 N ATOM 0 H ARG A 96 14.579 7.297 8.523 1.00 1.37 H new ATOM 0 HA ARG A 96 16.409 9.099 9.693 1.00 1.51 H new ATOM 0 HB2 ARG A 96 15.013 6.951 11.311 1.00 1.46 H new ATOM 0 HB3 ARG A 96 15.312 8.623 11.740 1.00 1.46 H new ATOM 0 HG2 ARG A 96 13.275 7.538 9.756 1.00 1.73 H new ATOM 0 HG3 ARG A 96 12.977 8.515 11.180 1.00 1.73 H new ATOM 0 HD2 ARG A 96 14.194 10.437 10.115 1.00 2.03 H new ATOM 0 HD3 ARG A 96 14.489 9.460 8.691 1.00 2.03 H new ATOM 0 HE ARG A 96 11.694 9.303 8.996 1.00 2.00 H new ATOM 0 HH11 ARG A 96 14.116 11.379 7.788 1.00 3.14 H new ATOM 0 HH12 ARG A 96 13.037 12.753 7.522 1.00 3.14 H new ATOM 0 HH21 ARG A 96 10.320 11.249 9.127 1.00 2.76 H new ATOM 0 HH22 ARG A 96 10.907 12.680 8.273 1.00 2.76 H new ATOM 555 N ARG A 97 17.153 5.896 10.127 1.00 1.50 N ATOM 556 CA ARG A 97 18.278 4.990 10.499 1.00 1.59 C ATOM 557 C ARG A 97 19.510 5.322 9.654 1.00 1.69 C ATOM 558 O ARG A 97 20.608 5.436 10.163 1.00 1.84 O ATOM 559 CB ARG A 97 17.877 3.529 10.258 1.00 1.50 C ATOM 560 CG ARG A 97 17.361 2.917 11.561 1.00 1.77 C ATOM 561 CD ARG A 97 17.960 1.521 11.741 1.00 2.23 C ATOM 562 NE ARG A 97 17.200 0.787 12.791 1.00 2.70 N ATOM 563 CZ ARG A 97 17.331 -0.506 12.908 1.00 3.07 C ATOM 564 NH1 ARG A 97 18.491 -1.019 13.219 1.00 3.56 N ATOM 565 NH2 ARG A 97 16.304 -1.287 12.715 1.00 3.58 N ATOM 0 H ARG A 97 16.301 5.427 9.820 1.00 1.50 H new ATOM 0 HA ARG A 97 18.510 5.131 11.555 1.00 1.59 H new ATOM 0 HB2 ARG A 97 17.106 3.475 9.489 1.00 1.50 H new ATOM 0 HB3 ARG A 97 18.733 2.962 9.892 1.00 1.50 H new ATOM 0 HG2 ARG A 97 17.631 3.552 12.405 1.00 1.77 H new ATOM 0 HG3 ARG A 97 16.273 2.858 11.542 1.00 1.77 H new ATOM 0 HD2 ARG A 97 17.922 0.973 10.799 1.00 2.23 H new ATOM 0 HD3 ARG A 97 19.010 1.598 12.023 1.00 2.23 H new ATOM 0 HE ARG A 97 16.577 1.295 13.419 1.00 2.70 H new ATOM 0 HH11 ARG A 97 19.294 -0.409 13.370 1.00 3.56 H new ATOM 0 HH12 ARG A 97 18.594 -2.030 13.311 1.00 3.56 H new ATOM 0 HH21 ARG A 97 15.398 -0.887 12.472 1.00 3.58 H new ATOM 0 HH22 ARG A 97 16.407 -2.298 12.807 1.00 3.58 H new ATOM 946 N GLY B 79 -5.606 -7.580 -0.216 1.00 0.30 N ATOM 947 CA GLY B 79 -5.536 -6.179 -0.719 1.00 0.28 C ATOM 948 C GLY B 79 -4.412 -5.430 -0.003 1.00 0.22 C ATOM 949 O GLY B 79 -3.600 -4.774 -0.627 1.00 0.23 O ATOM 0 HA2 GLY B 79 -5.360 -6.177 -1.795 1.00 0.28 H new ATOM 0 HA3 GLY B 79 -6.487 -5.674 -0.551 1.00 0.28 H new ATOM 953 N VAL B 80 -4.344 -5.526 1.297 1.00 0.22 N ATOM 954 CA VAL B 80 -3.254 -4.819 2.024 1.00 0.23 C ATOM 955 C VAL B 80 -1.905 -5.297 1.482 1.00 0.22 C ATOM 956 O VAL B 80 -1.035 -4.510 1.155 1.00 0.23 O ATOM 957 CB VAL B 80 -3.358 -5.126 3.519 1.00 0.27 C ATOM 958 CG1 VAL B 80 -2.192 -4.467 4.258 1.00 0.33 C ATOM 959 CG2 VAL B 80 -4.682 -4.572 4.058 1.00 0.30 C ATOM 0 H VAL B 80 -4.989 -6.058 1.881 1.00 0.22 H new ATOM 0 HA VAL B 80 -3.343 -3.743 1.877 1.00 0.23 H new ATOM 0 HB VAL B 80 -3.322 -6.204 3.674 1.00 0.27 H new ATOM 0 HG11 VAL B 80 -2.266 -4.686 5.323 1.00 0.33 H new ATOM 0 HG12 VAL B 80 -1.250 -4.857 3.872 1.00 0.33 H new ATOM 0 HG13 VAL B 80 -2.228 -3.388 4.106 1.00 0.33 H new ATOM 0 HG21 VAL B 80 -4.760 -4.789 5.123 1.00 0.30 H new ATOM 0 HG22 VAL B 80 -4.715 -3.493 3.904 1.00 0.30 H new ATOM 0 HG23 VAL B 80 -5.514 -5.039 3.531 1.00 0.30 H new ATOM 969 N MET B 81 -1.736 -6.587 1.363 1.00 0.22 N ATOM 970 CA MET B 81 -0.460 -7.128 0.820 1.00 0.23 C ATOM 971 C MET B 81 -0.219 -6.552 -0.574 1.00 0.24 C ATOM 972 O MET B 81 0.862 -6.099 -0.896 1.00 0.25 O ATOM 973 CB MET B 81 -0.548 -8.654 0.735 1.00 0.26 C ATOM 974 CG MET B 81 -0.431 -9.251 2.138 1.00 0.32 C ATOM 975 SD MET B 81 0.415 -10.848 2.045 1.00 1.15 S ATOM 976 CE MET B 81 -1.060 -11.881 1.863 1.00 1.83 C ATOM 0 H MET B 81 -2.429 -7.290 1.620 1.00 0.22 H new ATOM 0 HA MET B 81 0.364 -6.849 1.477 1.00 0.23 H new ATOM 0 HB2 MET B 81 -1.494 -8.950 0.280 1.00 0.26 H new ATOM 0 HB3 MET B 81 0.247 -9.040 0.097 1.00 0.26 H new ATOM 0 HG2 MET B 81 0.121 -8.572 2.789 1.00 0.32 H new ATOM 0 HG3 MET B 81 -1.422 -9.377 2.575 1.00 0.32 H new ATOM 0 HE1 MET B 81 -0.764 -12.927 1.786 1.00 1.83 H new ATOM 0 HE2 MET B 81 -1.706 -11.749 2.731 1.00 1.83 H new ATOM 0 HE3 MET B 81 -1.599 -11.590 0.962 1.00 1.83 H new ATOM 986 N ALA B 82 -1.224 -6.576 -1.407 1.00 0.25 N ATOM 987 CA ALA B 82 -1.071 -6.043 -2.788 1.00 0.27 C ATOM 988 C ALA B 82 -0.615 -4.580 -2.735 1.00 0.26 C ATOM 989 O ALA B 82 0.294 -4.187 -3.439 1.00 0.27 O ATOM 990 CB ALA B 82 -2.398 -6.166 -3.553 1.00 0.31 C ATOM 0 H ALA B 82 -2.149 -6.945 -1.187 1.00 0.25 H new ATOM 0 HA ALA B 82 -0.315 -6.626 -3.313 1.00 0.27 H new ATOM 0 HB1 ALA B 82 -2.274 -5.773 -4.562 1.00 0.31 H new ATOM 0 HB2 ALA B 82 -2.692 -7.214 -3.605 1.00 0.31 H new ATOM 0 HB3 ALA B 82 -3.171 -5.598 -3.035 1.00 0.31 H new ATOM 996 N GLY B 83 -1.228 -3.761 -1.914 1.00 0.25 N ATOM 997 CA GLY B 83 -0.800 -2.338 -1.851 1.00 0.26 C ATOM 998 C GLY B 83 0.687 -2.279 -1.505 1.00 0.24 C ATOM 999 O GLY B 83 1.453 -1.576 -2.136 1.00 0.24 O ATOM 0 H GLY B 83 -1.996 -4.017 -1.294 1.00 0.25 H new ATOM 0 HA2 GLY B 83 -0.984 -1.847 -2.807 1.00 0.26 H new ATOM 0 HA3 GLY B 83 -1.382 -1.803 -1.101 1.00 0.26 H new ATOM 1003 N VAL B 84 1.106 -3.016 -0.512 1.00 0.22 N ATOM 1004 CA VAL B 84 2.551 -2.999 -0.144 1.00 0.21 C ATOM 1005 C VAL B 84 3.392 -3.400 -1.361 1.00 0.21 C ATOM 1006 O VAL B 84 4.368 -2.756 -1.692 1.00 0.21 O ATOM 1007 CB VAL B 84 2.797 -3.992 0.993 1.00 0.23 C ATOM 1008 CG1 VAL B 84 4.299 -4.090 1.267 1.00 0.28 C ATOM 1009 CG2 VAL B 84 2.079 -3.509 2.254 1.00 0.31 C ATOM 0 H VAL B 84 0.516 -3.624 0.056 1.00 0.22 H new ATOM 0 HA VAL B 84 2.833 -1.997 0.179 1.00 0.21 H new ATOM 0 HB VAL B 84 2.415 -4.973 0.710 1.00 0.23 H new ATOM 0 HG11 VAL B 84 4.476 -4.797 2.077 1.00 0.28 H new ATOM 0 HG12 VAL B 84 4.811 -4.433 0.368 1.00 0.28 H new ATOM 0 HG13 VAL B 84 4.682 -3.110 1.551 1.00 0.28 H new ATOM 0 HG21 VAL B 84 2.253 -4.216 3.065 1.00 0.31 H new ATOM 0 HG22 VAL B 84 2.462 -2.529 2.538 1.00 0.31 H new ATOM 0 HG23 VAL B 84 1.009 -3.438 2.059 1.00 0.31 H new ATOM 1019 N ILE B 85 3.019 -4.459 -2.031 1.00 0.23 N ATOM 1020 CA ILE B 85 3.795 -4.900 -3.225 1.00 0.25 C ATOM 1021 C ILE B 85 3.861 -3.768 -4.255 1.00 0.26 C ATOM 1022 O ILE B 85 4.909 -3.467 -4.790 1.00 0.26 O ATOM 1023 CB ILE B 85 3.110 -6.118 -3.852 1.00 0.30 C ATOM 1024 CG1 ILE B 85 3.314 -7.338 -2.951 1.00 0.32 C ATOM 1025 CG2 ILE B 85 3.718 -6.397 -5.227 1.00 0.40 C ATOM 1026 CD1 ILE B 85 2.322 -8.434 -3.342 1.00 1.06 C ATOM 0 H ILE B 85 2.210 -5.037 -1.802 1.00 0.23 H new ATOM 0 HA ILE B 85 4.807 -5.162 -2.918 1.00 0.25 H new ATOM 0 HB ILE B 85 2.044 -5.917 -3.960 1.00 0.30 H new ATOM 0 HG12 ILE B 85 4.335 -7.707 -3.046 1.00 0.32 H new ATOM 0 HG13 ILE B 85 3.172 -7.060 -1.907 1.00 0.32 H new ATOM 0 HG21 ILE B 85 3.229 -7.264 -5.672 1.00 0.40 H new ATOM 0 HG22 ILE B 85 3.574 -5.529 -5.871 1.00 0.40 H new ATOM 0 HG23 ILE B 85 4.784 -6.597 -5.120 1.00 0.40 H new ATOM 0 HD11 ILE B 85 2.468 -9.303 -2.700 1.00 1.06 H new ATOM 0 HD12 ILE B 85 1.304 -8.062 -3.224 1.00 1.06 H new ATOM 0 HD13 ILE B 85 2.486 -8.719 -4.381 1.00 1.06 H new ATOM 1038 N GLY B 86 2.751 -3.143 -4.546 1.00 0.27 N ATOM 1039 CA GLY B 86 2.762 -2.041 -5.549 1.00 0.30 C ATOM 1040 C GLY B 86 3.753 -0.960 -5.120 1.00 0.27 C ATOM 1041 O GLY B 86 4.561 -0.502 -5.903 1.00 0.29 O ATOM 0 H GLY B 86 1.841 -3.348 -4.134 1.00 0.27 H new ATOM 0 HA2 GLY B 86 3.037 -2.431 -6.529 1.00 0.30 H new ATOM 0 HA3 GLY B 86 1.764 -1.614 -5.645 1.00 0.30 H new ATOM 1045 N THR B 87 3.706 -0.550 -3.882 1.00 0.24 N ATOM 1046 CA THR B 87 4.657 0.497 -3.418 1.00 0.24 C ATOM 1047 C THR B 87 6.090 0.018 -3.658 1.00 0.24 C ATOM 1048 O THR B 87 6.917 0.736 -4.185 1.00 0.28 O ATOM 1049 CB THR B 87 4.447 0.753 -1.924 1.00 0.25 C ATOM 1050 OG1 THR B 87 3.077 1.047 -1.684 1.00 0.32 O ATOM 1051 CG2 THR B 87 5.310 1.935 -1.480 1.00 0.28 C ATOM 0 H THR B 87 3.054 -0.893 -3.176 1.00 0.24 H new ATOM 0 HA THR B 87 4.482 1.420 -3.970 1.00 0.24 H new ATOM 0 HB THR B 87 4.733 -0.134 -1.359 1.00 0.25 H new ATOM 0 HG1 THR B 87 2.562 0.213 -1.663 1.00 0.32 H new ATOM 0 HG21 THR B 87 5.159 2.116 -0.416 1.00 0.28 H new ATOM 0 HG22 THR B 87 6.360 1.708 -1.664 1.00 0.28 H new ATOM 0 HG23 THR B 87 5.027 2.824 -2.043 1.00 0.28 H new ATOM 1059 N ILE B 88 6.387 -1.195 -3.278 1.00 0.23 N ATOM 1060 CA ILE B 88 7.762 -1.729 -3.487 1.00 0.29 C ATOM 1061 C ILE B 88 8.120 -1.660 -4.972 1.00 0.33 C ATOM 1062 O ILE B 88 9.188 -1.215 -5.344 1.00 0.40 O ATOM 1063 CB ILE B 88 7.819 -3.182 -3.013 1.00 0.33 C ATOM 1064 CG1 ILE B 88 7.716 -3.223 -1.487 1.00 0.34 C ATOM 1065 CG2 ILE B 88 9.144 -3.811 -3.448 1.00 0.40 C ATOM 1066 CD1 ILE B 88 7.790 -4.674 -1.010 1.00 0.41 C ATOM 0 H ILE B 88 5.735 -1.840 -2.831 1.00 0.23 H new ATOM 0 HA ILE B 88 8.474 -1.132 -2.918 1.00 0.29 H new ATOM 0 HB ILE B 88 6.991 -3.739 -3.451 1.00 0.33 H new ATOM 0 HG12 ILE B 88 8.523 -2.641 -1.042 1.00 0.34 H new ATOM 0 HG13 ILE B 88 6.779 -2.770 -1.163 1.00 0.34 H new ATOM 0 HG21 ILE B 88 9.184 -4.846 -3.110 1.00 0.40 H new ATOM 0 HG22 ILE B 88 9.221 -3.781 -4.535 1.00 0.40 H new ATOM 0 HG23 ILE B 88 9.972 -3.254 -3.010 1.00 0.40 H new ATOM 0 HD11 ILE B 88 7.717 -4.704 0.077 1.00 0.41 H new ATOM 0 HD12 ILE B 88 6.968 -5.242 -1.445 1.00 0.41 H new ATOM 0 HD13 ILE B 88 8.738 -5.112 -1.322 1.00 0.41 H new ATOM 1078 N LEU B 89 7.235 -2.100 -5.825 1.00 0.33 N ATOM 1079 CA LEU B 89 7.522 -2.064 -7.285 1.00 0.41 C ATOM 1080 C LEU B 89 7.835 -0.620 -7.702 1.00 0.44 C ATOM 1081 O LEU B 89 8.797 -0.360 -8.397 1.00 0.51 O ATOM 1082 CB LEU B 89 6.300 -2.628 -8.047 1.00 0.44 C ATOM 1083 CG LEU B 89 5.796 -1.647 -9.113 1.00 0.76 C ATOM 1084 CD1 LEU B 89 6.813 -1.567 -10.255 1.00 1.14 C ATOM 1085 CD2 LEU B 89 4.455 -2.136 -9.661 1.00 1.06 C ATOM 0 H LEU B 89 6.324 -2.483 -5.572 1.00 0.33 H new ATOM 0 HA LEU B 89 8.389 -2.678 -7.526 1.00 0.41 H new ATOM 0 HB2 LEU B 89 6.570 -3.572 -8.520 1.00 0.44 H new ATOM 0 HB3 LEU B 89 5.498 -2.842 -7.341 1.00 0.44 H new ATOM 0 HG LEU B 89 5.670 -0.660 -8.668 1.00 0.76 H new ATOM 0 HD11 LEU B 89 6.455 -0.870 -11.013 1.00 1.14 H new ATOM 0 HD12 LEU B 89 7.770 -1.220 -9.866 1.00 1.14 H new ATOM 0 HD13 LEU B 89 6.938 -2.554 -10.700 1.00 1.14 H new ATOM 0 HD21 LEU B 89 4.096 -1.440 -10.419 1.00 1.06 H new ATOM 0 HD22 LEU B 89 4.582 -3.123 -10.106 1.00 1.06 H new ATOM 0 HD23 LEU B 89 3.730 -2.195 -8.849 1.00 1.06 H new ATOM 1097 N LEU B 90 7.032 0.319 -7.282 1.00 0.40 N ATOM 1098 CA LEU B 90 7.287 1.741 -7.654 1.00 0.47 C ATOM 1099 C LEU B 90 8.687 2.147 -7.191 1.00 0.51 C ATOM 1100 O LEU B 90 9.449 2.738 -7.931 1.00 0.60 O ATOM 1101 CB LEU B 90 6.246 2.636 -6.980 1.00 0.47 C ATOM 1102 CG LEU B 90 4.850 2.272 -7.494 1.00 1.14 C ATOM 1103 CD1 LEU B 90 3.790 2.935 -6.614 1.00 2.02 C ATOM 1104 CD2 LEU B 90 4.693 2.762 -8.936 1.00 1.67 C ATOM 0 H LEU B 90 6.211 0.164 -6.698 1.00 0.40 H new ATOM 0 HA LEU B 90 7.218 1.853 -8.736 1.00 0.47 H new ATOM 0 HB2 LEU B 90 6.290 2.512 -5.898 1.00 0.47 H new ATOM 0 HB3 LEU B 90 6.461 3.684 -7.190 1.00 0.47 H new ATOM 0 HG LEU B 90 4.724 1.190 -7.461 1.00 1.14 H new ATOM 0 HD11 LEU B 90 2.797 2.675 -6.981 1.00 2.02 H new ATOM 0 HD12 LEU B 90 3.900 2.586 -5.587 1.00 2.02 H new ATOM 0 HD13 LEU B 90 3.916 4.017 -6.645 1.00 2.02 H new ATOM 0 HD21 LEU B 90 3.700 2.503 -9.302 1.00 1.67 H new ATOM 0 HD22 LEU B 90 4.821 3.844 -8.969 1.00 1.67 H new ATOM 0 HD23 LEU B 90 5.446 2.288 -9.565 1.00 1.67 H new