USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=4 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 180:sc= 0 (180deg=0) USER MOD Single : A 87 THR OG1 : rot -22:sc= -0.761 USER MOD Single : A 92 SER OG : rot 75:sc= 0.0951 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 79:sc= -0.24 USER MOD ----------------------------------------------------------------- ATOM 207 N LEU A 75 -13.670 -2.895 2.114 1.00 0.72 N ATOM 208 CA LEU A 75 -12.609 -3.452 3.001 1.00 0.69 C ATOM 209 C LEU A 75 -11.354 -3.719 2.178 1.00 0.58 C ATOM 210 O LEU A 75 -10.262 -3.357 2.567 1.00 0.50 O ATOM 211 CB LEU A 75 -13.075 -4.771 3.632 1.00 0.82 C ATOM 212 CG LEU A 75 -13.741 -4.522 4.990 1.00 0.88 C ATOM 213 CD1 LEU A 75 -13.851 -5.851 5.739 1.00 0.87 C ATOM 214 CD2 LEU A 75 -12.900 -3.550 5.821 1.00 1.02 C ATOM 0 HA LEU A 75 -12.399 -2.731 3.791 1.00 0.69 H new ATOM 0 HB2 LEU A 75 -13.777 -5.270 2.964 1.00 0.82 H new ATOM 0 HB3 LEU A 75 -12.223 -5.440 3.757 1.00 0.82 H new ATOM 0 HG LEU A 75 -14.730 -4.092 4.831 1.00 0.88 H new ATOM 0 HD11 LEU A 75 -14.324 -5.685 6.707 1.00 0.87 H new ATOM 0 HD12 LEU A 75 -14.453 -6.548 5.156 1.00 0.87 H new ATOM 0 HD13 LEU A 75 -12.855 -6.268 5.888 1.00 0.87 H new ATOM 0 HD21 LEU A 75 -13.384 -3.381 6.783 1.00 1.02 H new ATOM 0 HD22 LEU A 75 -11.908 -3.973 5.982 1.00 1.02 H new ATOM 0 HD23 LEU A 75 -12.808 -2.603 5.290 1.00 1.02 H new ATOM 226 N ILE A 76 -11.489 -4.348 1.043 1.00 0.62 N ATOM 227 CA ILE A 76 -10.280 -4.618 0.225 1.00 0.57 C ATOM 228 C ILE A 76 -9.587 -3.289 -0.073 1.00 0.45 C ATOM 229 O ILE A 76 -8.395 -3.148 0.107 1.00 0.38 O ATOM 230 CB ILE A 76 -10.690 -5.292 -1.089 1.00 0.69 C ATOM 231 CG1 ILE A 76 -11.045 -6.757 -0.823 1.00 0.91 C ATOM 232 CG2 ILE A 76 -9.529 -5.225 -2.084 1.00 0.76 C ATOM 233 CD1 ILE A 76 -11.440 -7.432 -2.138 1.00 1.10 C ATOM 0 H ILE A 76 -12.371 -4.681 0.653 1.00 0.62 H new ATOM 0 HA ILE A 76 -9.602 -5.278 0.766 1.00 0.57 H new ATOM 0 HB ILE A 76 -11.556 -4.776 -1.504 1.00 0.69 H new ATOM 0 HG12 ILE A 76 -10.195 -7.273 -0.378 1.00 0.91 H new ATOM 0 HG13 ILE A 76 -11.866 -6.820 -0.109 1.00 0.91 H new ATOM 0 HG21 ILE A 76 -9.822 -5.705 -3.018 1.00 0.76 H new ATOM 0 HG22 ILE A 76 -9.274 -4.183 -2.276 1.00 0.76 H new ATOM 0 HG23 ILE A 76 -8.663 -5.740 -1.668 1.00 0.76 H new ATOM 0 HD11 ILE A 76 -11.693 -8.475 -1.950 1.00 1.10 H new ATOM 0 HD12 ILE A 76 -12.303 -6.921 -2.565 1.00 1.10 H new ATOM 0 HD13 ILE A 76 -10.606 -7.382 -2.838 1.00 1.10 H new ATOM 245 N ILE A 77 -10.329 -2.307 -0.507 1.00 0.44 N ATOM 246 CA ILE A 77 -9.705 -0.988 -0.788 1.00 0.36 C ATOM 247 C ILE A 77 -9.029 -0.467 0.481 1.00 0.28 C ATOM 248 O ILE A 77 -7.895 -0.032 0.462 1.00 0.25 O ATOM 249 CB ILE A 77 -10.784 -0.001 -1.237 1.00 0.39 C ATOM 250 CG1 ILE A 77 -11.251 -0.367 -2.648 1.00 1.21 C ATOM 251 CG2 ILE A 77 -10.210 1.417 -1.242 1.00 1.18 C ATOM 252 CD1 ILE A 77 -10.145 -0.043 -3.652 1.00 1.58 C ATOM 0 H ILE A 77 -11.333 -2.362 -0.677 1.00 0.44 H new ATOM 0 HA ILE A 77 -8.961 -1.095 -1.578 1.00 0.36 H new ATOM 0 HB ILE A 77 -11.628 -0.047 -0.549 1.00 0.39 H new ATOM 0 HG12 ILE A 77 -11.501 -1.427 -2.696 1.00 1.21 H new ATOM 0 HG13 ILE A 77 -12.157 0.186 -2.898 1.00 1.21 H new ATOM 0 HG21 ILE A 77 -10.979 2.120 -1.562 1.00 1.18 H new ATOM 0 HG22 ILE A 77 -9.875 1.678 -0.238 1.00 1.18 H new ATOM 0 HG23 ILE A 77 -9.366 1.465 -1.930 1.00 1.18 H new ATOM 0 HD11 ILE A 77 -10.478 -0.304 -4.657 1.00 1.58 H new ATOM 0 HD12 ILE A 77 -9.916 1.022 -3.610 1.00 1.58 H new ATOM 0 HD13 ILE A 77 -9.251 -0.616 -3.406 1.00 1.58 H new ATOM 264 N PHE A 78 -9.724 -0.508 1.590 1.00 0.31 N ATOM 265 CA PHE A 78 -9.127 -0.015 2.866 1.00 0.32 C ATOM 266 C PHE A 78 -7.841 -0.782 3.173 1.00 0.30 C ATOM 267 O PHE A 78 -6.824 -0.204 3.497 1.00 0.30 O ATOM 268 CB PHE A 78 -10.121 -0.215 4.014 1.00 0.41 C ATOM 269 CG PHE A 78 -11.084 0.948 4.061 1.00 0.80 C ATOM 270 CD1 PHE A 78 -11.364 1.675 2.898 1.00 1.52 C ATOM 271 CD2 PHE A 78 -11.694 1.300 5.271 1.00 1.66 C ATOM 272 CE1 PHE A 78 -12.256 2.754 2.945 1.00 1.97 C ATOM 273 CE2 PHE A 78 -12.587 2.378 5.318 1.00 2.09 C ATOM 274 CZ PHE A 78 -12.867 3.105 4.155 1.00 1.95 C ATOM 0 H PHE A 78 -10.678 -0.861 1.666 1.00 0.31 H new ATOM 0 HA PHE A 78 -8.898 1.046 2.761 1.00 0.32 H new ATOM 0 HB2 PHE A 78 -10.668 -1.148 3.876 1.00 0.41 H new ATOM 0 HB3 PHE A 78 -9.587 -0.296 4.961 1.00 0.41 H new ATOM 0 HD1 PHE A 78 -10.892 1.404 1.965 1.00 1.52 H new ATOM 0 HD2 PHE A 78 -11.476 0.740 6.168 1.00 1.66 H new ATOM 0 HE1 PHE A 78 -12.472 3.315 2.048 1.00 1.97 H new ATOM 0 HE2 PHE A 78 -13.059 2.648 6.251 1.00 2.09 H new ATOM 0 HZ PHE A 78 -13.555 3.937 4.191 1.00 1.95 H new ATOM 284 N GLY A 79 -7.882 -2.085 3.080 1.00 0.31 N ATOM 285 CA GLY A 79 -6.667 -2.888 3.374 1.00 0.32 C ATOM 286 C GLY A 79 -5.521 -2.449 2.465 1.00 0.26 C ATOM 287 O GLY A 79 -4.413 -2.228 2.910 1.00 0.26 O ATOM 0 H GLY A 79 -8.706 -2.624 2.813 1.00 0.31 H new ATOM 0 HA2 GLY A 79 -6.382 -2.763 4.419 1.00 0.32 H new ATOM 0 HA3 GLY A 79 -6.876 -3.947 3.225 1.00 0.32 H new ATOM 291 N VAL A 80 -5.778 -2.320 1.193 1.00 0.23 N ATOM 292 CA VAL A 80 -4.697 -1.896 0.263 1.00 0.22 C ATOM 293 C VAL A 80 -4.137 -0.554 0.729 1.00 0.21 C ATOM 294 O VAL A 80 -2.940 -0.371 0.832 1.00 0.22 O ATOM 295 CB VAL A 80 -5.262 -1.766 -1.153 1.00 0.24 C ATOM 296 CG1 VAL A 80 -4.138 -1.394 -2.122 1.00 0.28 C ATOM 297 CG2 VAL A 80 -5.878 -3.104 -1.576 1.00 0.28 C ATOM 0 H VAL A 80 -6.686 -2.489 0.760 1.00 0.23 H new ATOM 0 HA VAL A 80 -3.899 -2.639 0.258 1.00 0.22 H new ATOM 0 HB VAL A 80 -6.026 -0.988 -1.170 1.00 0.24 H new ATOM 0 HG11 VAL A 80 -4.542 -1.302 -3.130 1.00 0.28 H new ATOM 0 HG12 VAL A 80 -3.697 -0.444 -1.820 1.00 0.28 H new ATOM 0 HG13 VAL A 80 -3.373 -2.170 -2.107 1.00 0.28 H new ATOM 0 HG21 VAL A 80 -6.282 -3.016 -2.585 1.00 0.28 H new ATOM 0 HG22 VAL A 80 -5.112 -3.879 -1.558 1.00 0.28 H new ATOM 0 HG23 VAL A 80 -6.679 -3.370 -0.886 1.00 0.28 H new ATOM 307 N MET A 81 -4.993 0.383 1.034 1.00 0.22 N ATOM 308 CA MET A 81 -4.504 1.703 1.516 1.00 0.25 C ATOM 309 C MET A 81 -3.643 1.483 2.758 1.00 0.27 C ATOM 310 O MET A 81 -2.556 2.013 2.881 1.00 0.28 O ATOM 311 CB MET A 81 -5.696 2.594 1.870 1.00 0.29 C ATOM 312 CG MET A 81 -6.557 2.815 0.626 1.00 0.36 C ATOM 313 SD MET A 81 -6.486 4.560 0.147 1.00 1.07 S ATOM 314 CE MET A 81 -7.808 5.146 1.235 1.00 1.70 C ATOM 0 H MET A 81 -6.007 0.291 0.970 1.00 0.22 H new ATOM 0 HA MET A 81 -3.916 2.188 0.737 1.00 0.25 H new ATOM 0 HB2 MET A 81 -6.289 2.129 2.658 1.00 0.29 H new ATOM 0 HB3 MET A 81 -5.346 3.551 2.257 1.00 0.29 H new ATOM 0 HG2 MET A 81 -6.202 2.187 -0.191 1.00 0.36 H new ATOM 0 HG3 MET A 81 -7.588 2.523 0.827 1.00 0.36 H new ATOM 0 HE1 MET A 81 -7.939 6.220 1.102 1.00 1.70 H new ATOM 0 HE2 MET A 81 -8.737 4.634 0.987 1.00 1.70 H new ATOM 0 HE3 MET A 81 -7.545 4.938 2.272 1.00 1.70 H new ATOM 324 N ALA A 82 -4.126 0.696 3.683 1.00 0.28 N ATOM 325 CA ALA A 82 -3.348 0.428 4.922 1.00 0.32 C ATOM 326 C ALA A 82 -1.977 -0.158 4.557 1.00 0.30 C ATOM 327 O ALA A 82 -0.963 0.263 5.075 1.00 0.30 O ATOM 328 CB ALA A 82 -4.121 -0.537 5.831 1.00 0.37 C ATOM 0 H ALA A 82 -5.030 0.227 3.631 1.00 0.28 H new ATOM 0 HA ALA A 82 -3.197 1.363 5.461 1.00 0.32 H new ATOM 0 HB1 ALA A 82 -3.543 -0.727 6.735 1.00 0.37 H new ATOM 0 HB2 ALA A 82 -5.080 -0.094 6.100 1.00 0.37 H new ATOM 0 HB3 ALA A 82 -4.290 -1.476 5.304 1.00 0.37 H new ATOM 334 N GLY A 83 -1.926 -1.128 3.675 1.00 0.28 N ATOM 335 CA GLY A 83 -0.606 -1.713 3.310 1.00 0.27 C ATOM 336 C GLY A 83 0.311 -0.609 2.791 1.00 0.23 C ATOM 337 O GLY A 83 1.453 -0.496 3.192 1.00 0.23 O ATOM 0 H GLY A 83 -2.733 -1.533 3.200 1.00 0.28 H new ATOM 0 HA2 GLY A 83 -0.157 -2.196 4.178 1.00 0.27 H new ATOM 0 HA3 GLY A 83 -0.735 -2.482 2.548 1.00 0.27 H new ATOM 341 N VAL A 84 -0.179 0.214 1.904 1.00 0.21 N ATOM 342 CA VAL A 84 0.668 1.314 1.366 1.00 0.19 C ATOM 343 C VAL A 84 1.168 2.190 2.519 1.00 0.20 C ATOM 344 O VAL A 84 2.334 2.517 2.599 1.00 0.19 O ATOM 345 CB VAL A 84 -0.153 2.162 0.395 1.00 0.22 C ATOM 346 CG1 VAL A 84 0.725 3.278 -0.174 1.00 0.28 C ATOM 347 CG2 VAL A 84 -0.658 1.280 -0.748 1.00 0.27 C ATOM 0 H VAL A 84 -1.127 0.172 1.530 1.00 0.21 H new ATOM 0 HA VAL A 84 1.523 0.889 0.841 1.00 0.19 H new ATOM 0 HB VAL A 84 -1.002 2.599 0.921 1.00 0.22 H new ATOM 0 HG11 VAL A 84 0.140 3.883 -0.867 1.00 0.28 H new ATOM 0 HG12 VAL A 84 1.088 3.906 0.640 1.00 0.28 H new ATOM 0 HG13 VAL A 84 1.573 2.841 -0.701 1.00 0.28 H new ATOM 0 HG21 VAL A 84 -1.244 1.883 -1.442 1.00 0.27 H new ATOM 0 HG22 VAL A 84 0.191 0.844 -1.274 1.00 0.27 H new ATOM 0 HG23 VAL A 84 -1.282 0.483 -0.344 1.00 0.27 H new ATOM 357 N ILE A 85 0.295 2.576 3.415 1.00 0.23 N ATOM 358 CA ILE A 85 0.730 3.432 4.554 1.00 0.27 C ATOM 359 C ILE A 85 1.852 2.726 5.330 1.00 0.27 C ATOM 360 O ILE A 85 2.865 3.317 5.645 1.00 0.28 O ATOM 361 CB ILE A 85 -0.481 3.724 5.467 1.00 0.33 C ATOM 362 CG1 ILE A 85 -0.441 5.192 5.898 1.00 0.67 C ATOM 363 CG2 ILE A 85 -0.466 2.833 6.717 1.00 0.75 C ATOM 364 CD1 ILE A 85 -1.852 5.780 5.838 1.00 1.20 C ATOM 0 H ILE A 85 -0.696 2.335 3.405 1.00 0.23 H new ATOM 0 HA ILE A 85 1.118 4.380 4.182 1.00 0.27 H new ATOM 0 HB ILE A 85 -1.392 3.513 4.906 1.00 0.33 H new ATOM 0 HG12 ILE A 85 -0.044 5.274 6.910 1.00 0.67 H new ATOM 0 HG13 ILE A 85 0.227 5.755 5.247 1.00 0.67 H new ATOM 0 HG21 ILE A 85 -1.331 3.063 7.338 1.00 0.75 H new ATOM 0 HG22 ILE A 85 -0.503 1.786 6.418 1.00 0.75 H new ATOM 0 HG23 ILE A 85 0.447 3.017 7.284 1.00 0.75 H new ATOM 0 HD11 ILE A 85 -1.824 6.826 6.145 1.00 1.20 H new ATOM 0 HD12 ILE A 85 -2.232 5.711 4.819 1.00 1.20 H new ATOM 0 HD13 ILE A 85 -2.507 5.223 6.508 1.00 1.20 H new ATOM 376 N GLY A 86 1.678 1.467 5.639 1.00 0.29 N ATOM 377 CA GLY A 86 2.738 0.736 6.389 1.00 0.33 C ATOM 378 C GLY A 86 4.050 0.811 5.610 1.00 0.30 C ATOM 379 O GLY A 86 5.093 1.110 6.158 1.00 0.33 O ATOM 0 H GLY A 86 0.851 0.917 5.405 1.00 0.29 H new ATOM 0 HA2 GLY A 86 2.865 1.172 7.380 1.00 0.33 H new ATOM 0 HA3 GLY A 86 2.446 -0.304 6.533 1.00 0.33 H new ATOM 383 N THR A 87 4.006 0.548 4.333 1.00 0.25 N ATOM 384 CA THR A 87 5.252 0.612 3.519 1.00 0.25 C ATOM 385 C THR A 87 5.865 2.006 3.649 1.00 0.26 C ATOM 386 O THR A 87 7.049 2.157 3.875 1.00 0.32 O ATOM 387 CB THR A 87 4.920 0.336 2.051 1.00 0.24 C ATOM 388 OG1 THR A 87 4.275 -0.925 1.941 1.00 0.34 O ATOM 389 CG2 THR A 87 6.211 0.327 1.229 1.00 0.31 C ATOM 0 H THR A 87 3.163 0.292 3.819 1.00 0.25 H new ATOM 0 HA THR A 87 5.960 -0.136 3.875 1.00 0.25 H new ATOM 0 HB THR A 87 4.257 1.115 1.674 1.00 0.24 H new ATOM 0 HG1 THR A 87 4.495 -1.474 2.722 1.00 0.34 H new ATOM 0 HG21 THR A 87 5.975 0.130 0.183 1.00 0.31 H new ATOM 0 HG22 THR A 87 6.703 1.296 1.314 1.00 0.31 H new ATOM 0 HG23 THR A 87 6.875 -0.452 1.604 1.00 0.31 H new ATOM 397 N ILE A 88 5.064 3.027 3.512 1.00 0.24 N ATOM 398 CA ILE A 88 5.596 4.412 3.631 1.00 0.33 C ATOM 399 C ILE A 88 6.270 4.574 4.994 1.00 0.39 C ATOM 400 O ILE A 88 7.368 5.083 5.098 1.00 0.47 O ATOM 401 CB ILE A 88 4.446 5.412 3.503 1.00 0.37 C ATOM 402 CG1 ILE A 88 3.955 5.438 2.053 1.00 0.39 C ATOM 403 CG2 ILE A 88 4.933 6.806 3.899 1.00 0.47 C ATOM 404 CD1 ILE A 88 2.755 6.380 1.935 1.00 0.49 C ATOM 0 H ILE A 88 4.064 2.961 3.323 1.00 0.24 H new ATOM 0 HA ILE A 88 6.323 4.598 2.840 1.00 0.33 H new ATOM 0 HB ILE A 88 3.630 5.113 4.161 1.00 0.37 H new ATOM 0 HG12 ILE A 88 4.757 5.769 1.393 1.00 0.39 H new ATOM 0 HG13 ILE A 88 3.675 4.434 1.735 1.00 0.39 H new ATOM 0 HG21 ILE A 88 4.113 7.518 3.807 1.00 0.47 H new ATOM 0 HG22 ILE A 88 5.285 6.789 4.930 1.00 0.47 H new ATOM 0 HG23 ILE A 88 5.749 7.107 3.242 1.00 0.47 H new ATOM 0 HD11 ILE A 88 2.406 6.398 0.902 1.00 0.49 H new ATOM 0 HD12 ILE A 88 1.952 6.029 2.583 1.00 0.49 H new ATOM 0 HD13 ILE A 88 3.051 7.385 2.235 1.00 0.49 H new ATOM 416 N LEU A 89 5.619 4.142 6.040 1.00 0.39 N ATOM 417 CA LEU A 89 6.223 4.268 7.394 1.00 0.49 C ATOM 418 C LEU A 89 7.584 3.557 7.402 1.00 0.53 C ATOM 419 O LEU A 89 8.569 4.091 7.871 1.00 0.62 O ATOM 420 CB LEU A 89 5.252 3.665 8.438 1.00 0.53 C ATOM 421 CG LEU A 89 5.864 2.455 9.160 1.00 0.59 C ATOM 422 CD1 LEU A 89 7.001 2.920 10.072 1.00 0.68 C ATOM 423 CD2 LEU A 89 4.784 1.772 10.004 1.00 0.65 C ATOM 0 H LEU A 89 4.696 3.708 6.014 1.00 0.39 H new ATOM 0 HA LEU A 89 6.387 5.314 7.651 1.00 0.49 H new ATOM 0 HB2 LEU A 89 4.987 4.428 9.170 1.00 0.53 H new ATOM 0 HB3 LEU A 89 4.329 3.363 7.943 1.00 0.53 H new ATOM 0 HG LEU A 89 6.256 1.753 8.424 1.00 0.59 H new ATOM 0 HD11 LEU A 89 7.433 2.059 10.583 1.00 0.68 H new ATOM 0 HD12 LEU A 89 7.769 3.411 9.474 1.00 0.68 H new ATOM 0 HD13 LEU A 89 6.612 3.622 10.810 1.00 0.68 H new ATOM 0 HD21 LEU A 89 5.214 0.912 10.518 1.00 0.65 H new ATOM 0 HD22 LEU A 89 4.396 2.478 10.738 1.00 0.65 H new ATOM 0 HD23 LEU A 89 3.973 1.439 9.357 1.00 0.65 H new ATOM 435 N LEU A 90 7.646 2.360 6.883 1.00 0.49 N ATOM 436 CA LEU A 90 8.949 1.631 6.862 1.00 0.57 C ATOM 437 C LEU A 90 9.988 2.475 6.123 1.00 0.60 C ATOM 438 O LEU A 90 11.096 2.657 6.585 1.00 0.71 O ATOM 439 CB LEU A 90 8.778 0.289 6.145 1.00 0.56 C ATOM 440 CG LEU A 90 10.122 -0.442 6.104 1.00 1.24 C ATOM 441 CD1 LEU A 90 10.166 -1.498 7.209 1.00 1.76 C ATOM 442 CD2 LEU A 90 10.293 -1.122 4.743 1.00 1.92 C ATOM 0 H LEU A 90 6.857 1.858 6.475 1.00 0.49 H new ATOM 0 HA LEU A 90 9.281 1.452 7.885 1.00 0.57 H new ATOM 0 HB2 LEU A 90 8.036 -0.320 6.662 1.00 0.56 H new ATOM 0 HB3 LEU A 90 8.408 0.450 5.132 1.00 0.56 H new ATOM 0 HG LEU A 90 10.928 0.276 6.256 1.00 1.24 H new ATOM 0 HD11 LEU A 90 11.124 -2.017 7.178 1.00 1.76 H new ATOM 0 HD12 LEU A 90 10.046 -1.015 8.179 1.00 1.76 H new ATOM 0 HD13 LEU A 90 9.359 -2.215 7.059 1.00 1.76 H new ATOM 0 HD21 LEU A 90 11.250 -1.643 4.714 1.00 1.92 H new ATOM 0 HD22 LEU A 90 9.486 -1.838 4.590 1.00 1.92 H new ATOM 0 HD23 LEU A 90 10.265 -0.370 3.954 1.00 1.92 H new ATOM 454 N ILE A 91 9.637 2.995 4.977 1.00 0.55 N ATOM 455 CA ILE A 91 10.605 3.830 4.211 1.00 0.65 C ATOM 456 C ILE A 91 11.066 4.996 5.080 1.00 0.75 C ATOM 457 O ILE A 91 12.244 5.275 5.183 1.00 0.87 O ATOM 458 CB ILE A 91 9.927 4.367 2.949 1.00 0.63 C ATOM 459 CG1 ILE A 91 9.565 3.197 2.030 1.00 0.58 C ATOM 460 CG2 ILE A 91 10.880 5.313 2.217 1.00 0.75 C ATOM 461 CD1 ILE A 91 8.604 3.682 0.942 1.00 0.66 C ATOM 0 H ILE A 91 8.723 2.877 4.539 1.00 0.55 H new ATOM 0 HA ILE A 91 11.467 3.225 3.929 1.00 0.65 H new ATOM 0 HB ILE A 91 9.022 4.908 3.226 1.00 0.63 H new ATOM 0 HG12 ILE A 91 10.466 2.784 1.577 1.00 0.58 H new ATOM 0 HG13 ILE A 91 9.103 2.396 2.608 1.00 0.58 H new ATOM 0 HG21 ILE A 91 10.395 5.694 1.318 1.00 0.75 H new ATOM 0 HG22 ILE A 91 11.139 6.146 2.871 1.00 0.75 H new ATOM 0 HG23 ILE A 91 11.786 4.774 1.940 1.00 0.75 H new ATOM 0 HD11 ILE A 91 8.346 2.850 0.287 1.00 0.66 H new ATOM 0 HD12 ILE A 91 7.698 4.074 1.405 1.00 0.66 H new ATOM 0 HD13 ILE A 91 9.083 4.468 0.358 1.00 0.66 H new ATOM 473 N SER A 92 10.154 5.679 5.716 1.00 0.73 N ATOM 474 CA SER A 92 10.568 6.815 6.579 1.00 0.87 C ATOM 475 C SER A 92 11.549 6.297 7.629 1.00 0.94 C ATOM 476 O SER A 92 12.598 6.869 7.848 1.00 1.07 O ATOM 477 CB SER A 92 9.339 7.406 7.273 1.00 0.86 C ATOM 478 OG SER A 92 8.416 7.856 6.290 1.00 1.29 O ATOM 0 H SER A 92 9.151 5.500 5.675 1.00 0.73 H new ATOM 0 HA SER A 92 11.042 7.589 5.975 1.00 0.87 H new ATOM 0 HB2 SER A 92 8.872 6.656 7.911 1.00 0.86 H new ATOM 0 HB3 SER A 92 9.634 8.234 7.918 1.00 0.86 H new ATOM 0 HG SER A 92 7.969 7.084 5.883 1.00 1.29 H new ATOM 484 N TYR A 93 11.221 5.209 8.272 1.00 0.89 N ATOM 485 CA TYR A 93 12.146 4.650 9.296 1.00 1.00 C ATOM 486 C TYR A 93 13.505 4.366 8.652 1.00 1.05 C ATOM 487 O TYR A 93 14.539 4.730 9.176 1.00 1.18 O ATOM 488 CB TYR A 93 11.567 3.354 9.862 1.00 0.96 C ATOM 489 CG TYR A 93 12.186 3.080 11.211 1.00 1.27 C ATOM 490 CD1 TYR A 93 13.568 2.885 11.319 1.00 2.13 C ATOM 491 CD2 TYR A 93 11.380 3.025 12.354 1.00 1.62 C ATOM 492 CE1 TYR A 93 14.144 2.634 12.569 1.00 2.53 C ATOM 493 CE2 TYR A 93 11.956 2.774 13.605 1.00 1.95 C ATOM 494 CZ TYR A 93 13.339 2.578 13.713 1.00 2.15 C ATOM 495 OH TYR A 93 13.906 2.332 14.945 1.00 2.64 O ATOM 0 H TYR A 93 10.356 4.686 8.133 1.00 0.89 H new ATOM 0 HA TYR A 93 12.269 5.371 10.104 1.00 1.00 H new ATOM 0 HB2 TYR A 93 10.484 3.436 9.956 1.00 0.96 H new ATOM 0 HB3 TYR A 93 11.766 2.526 9.182 1.00 0.96 H new ATOM 0 HD1 TYR A 93 14.190 2.928 10.437 1.00 2.13 H new ATOM 0 HD2 TYR A 93 10.314 3.176 12.271 1.00 1.62 H new ATOM 0 HE1 TYR A 93 15.210 2.483 12.651 1.00 2.53 H new ATOM 0 HE2 TYR A 93 11.334 2.731 14.487 1.00 1.95 H new ATOM 0 HH TYR A 93 13.207 2.328 15.632 1.00 2.64 H new ATOM 505 N GLY A 94 13.514 3.720 7.513 1.00 0.97 N ATOM 506 CA GLY A 94 14.809 3.423 6.841 1.00 1.05 C ATOM 507 C GLY A 94 15.554 4.732 6.595 1.00 1.16 C ATOM 508 O GLY A 94 16.726 4.857 6.888 1.00 1.29 O ATOM 0 H GLY A 94 12.683 3.388 7.024 1.00 0.97 H new ATOM 0 HA2 GLY A 94 15.411 2.758 7.461 1.00 1.05 H new ATOM 0 HA3 GLY A 94 14.633 2.907 5.897 1.00 1.05 H new ATOM 512 N ILE A 95 14.877 5.715 6.066 1.00 1.14 N ATOM 513 CA ILE A 95 15.549 7.022 5.813 1.00 1.29 C ATOM 514 C ILE A 95 16.120 7.550 7.136 1.00 1.41 C ATOM 515 O ILE A 95 17.259 7.969 7.211 1.00 1.55 O ATOM 516 CB ILE A 95 14.532 8.022 5.238 1.00 1.28 C ATOM 517 CG1 ILE A 95 14.382 7.784 3.733 1.00 1.74 C ATOM 518 CG2 ILE A 95 15.015 9.457 5.470 1.00 1.77 C ATOM 519 CD1 ILE A 95 12.913 7.520 3.398 1.00 2.19 C ATOM 0 H ILE A 95 13.893 5.671 5.799 1.00 1.14 H new ATOM 0 HA ILE A 95 16.358 6.893 5.094 1.00 1.29 H new ATOM 0 HB ILE A 95 13.574 7.879 5.737 1.00 1.28 H new ATOM 0 HG12 ILE A 95 14.741 8.652 3.180 1.00 1.74 H new ATOM 0 HG13 ILE A 95 14.993 6.935 3.426 1.00 1.74 H new ATOM 0 HG21 ILE A 95 14.287 10.157 5.059 1.00 1.77 H new ATOM 0 HG22 ILE A 95 15.126 9.635 6.540 1.00 1.77 H new ATOM 0 HG23 ILE A 95 15.976 9.602 4.977 1.00 1.77 H new ATOM 0 HD11 ILE A 95 12.809 7.351 2.326 1.00 2.19 H new ATOM 0 HD12 ILE A 95 12.569 6.639 3.939 1.00 2.19 H new ATOM 0 HD13 ILE A 95 12.313 8.382 3.689 1.00 2.19 H new ATOM 531 N ARG A 96 15.335 7.528 8.179 1.00 1.37 N ATOM 532 CA ARG A 96 15.826 8.020 9.499 1.00 1.51 C ATOM 533 C ARG A 96 17.078 7.239 9.903 1.00 1.58 C ATOM 534 O ARG A 96 18.066 7.801 10.326 1.00 1.73 O ATOM 535 CB ARG A 96 14.739 7.822 10.559 1.00 1.46 C ATOM 536 CG ARG A 96 13.687 8.924 10.422 1.00 1.73 C ATOM 537 CD ARG A 96 13.219 9.360 11.811 1.00 2.03 C ATOM 538 NE ARG A 96 11.816 8.906 12.028 1.00 2.00 N ATOM 539 CZ ARG A 96 11.312 8.894 13.231 1.00 2.45 C ATOM 540 NH1 ARG A 96 11.786 8.072 14.128 1.00 2.76 N ATOM 541 NH2 ARG A 96 10.336 9.703 13.538 1.00 3.14 N ATOM 0 H ARG A 96 14.373 7.190 8.174 1.00 1.37 H new ATOM 0 HA ARG A 96 16.067 9.080 9.421 1.00 1.51 H new ATOM 0 HB2 ARG A 96 14.274 6.843 10.440 1.00 1.46 H new ATOM 0 HB3 ARG A 96 15.179 7.847 11.556 1.00 1.46 H new ATOM 0 HG2 ARG A 96 14.105 9.775 9.884 1.00 1.73 H new ATOM 0 HG3 ARG A 96 12.840 8.562 9.839 1.00 1.73 H new ATOM 0 HD2 ARG A 96 13.871 8.938 12.575 1.00 2.03 H new ATOM 0 HD3 ARG A 96 13.280 10.444 11.903 1.00 2.03 H new ATOM 0 HE ARG A 96 11.250 8.604 11.235 1.00 2.00 H new ATOM 0 HH11 ARG A 96 12.550 7.440 13.888 1.00 2.76 H new ATOM 0 HH12 ARG A 96 11.393 8.062 15.069 1.00 2.76 H new ATOM 0 HH21 ARG A 96 9.967 10.345 12.837 1.00 3.14 H new ATOM 0 HH22 ARG A 96 9.942 9.693 14.479 1.00 3.14 H new ATOM 555 N ARG A 97 17.041 5.945 9.790 1.00 1.50 N ATOM 556 CA ARG A 97 18.230 5.143 10.174 1.00 1.59 C ATOM 557 C ARG A 97 19.445 5.599 9.363 1.00 1.69 C ATOM 558 O ARG A 97 20.515 5.816 9.898 1.00 1.84 O ATOM 559 CB ARG A 97 17.955 3.661 9.910 1.00 1.50 C ATOM 560 CG ARG A 97 19.234 2.852 10.131 1.00 1.77 C ATOM 561 CD ARG A 97 18.873 1.458 10.650 1.00 2.23 C ATOM 562 NE ARG A 97 19.918 0.996 11.607 1.00 2.70 N ATOM 563 CZ ARG A 97 19.677 -0.013 12.399 1.00 3.07 C ATOM 564 NH1 ARG A 97 19.137 -1.102 11.924 1.00 3.56 N ATOM 565 NH2 ARG A 97 19.975 0.069 13.667 1.00 3.58 N ATOM 0 H ARG A 97 16.243 5.409 9.450 1.00 1.50 H new ATOM 0 HA ARG A 97 18.436 5.287 11.235 1.00 1.59 H new ATOM 0 HB2 ARG A 97 17.168 3.303 10.574 1.00 1.50 H new ATOM 0 HB3 ARG A 97 17.598 3.524 8.889 1.00 1.50 H new ATOM 0 HG2 ARG A 97 19.792 2.771 9.198 1.00 1.77 H new ATOM 0 HG3 ARG A 97 19.880 3.362 10.846 1.00 1.77 H new ATOM 0 HD2 ARG A 97 17.900 1.482 11.141 1.00 2.23 H new ATOM 0 HD3 ARG A 97 18.792 0.758 9.818 1.00 2.23 H new ATOM 0 HE ARG A 97 20.821 1.468 11.643 1.00 2.70 H new ATOM 0 HH11 ARG A 97 18.903 -1.165 10.933 1.00 3.56 H new ATOM 0 HH12 ARG A 97 18.949 -1.890 12.544 1.00 3.56 H new ATOM 0 HH21 ARG A 97 20.396 0.921 14.038 1.00 3.58 H new ATOM 0 HH22 ARG A 97 19.787 -0.719 14.287 1.00 3.58 H new ATOM 946 N GLY B 79 -5.835 -7.203 0.140 1.00 0.30 N ATOM 947 CA GLY B 79 -5.755 -5.823 -0.407 1.00 0.28 C ATOM 948 C GLY B 79 -4.499 -5.139 0.130 1.00 0.22 C ATOM 949 O GLY B 79 -3.745 -4.529 -0.603 1.00 0.23 O ATOM 0 HA2 GLY B 79 -5.730 -5.852 -1.496 1.00 0.28 H new ATOM 0 HA3 GLY B 79 -6.641 -5.255 -0.124 1.00 0.28 H new ATOM 953 N VAL B 80 -4.274 -5.236 1.410 1.00 0.22 N ATOM 954 CA VAL B 80 -3.074 -4.595 2.015 1.00 0.23 C ATOM 955 C VAL B 80 -1.810 -5.121 1.334 1.00 0.22 C ATOM 956 O VAL B 80 -0.936 -4.365 0.957 1.00 0.23 O ATOM 957 CB VAL B 80 -3.025 -4.924 3.510 1.00 0.27 C ATOM 958 CG1 VAL B 80 -1.892 -4.139 4.171 1.00 0.33 C ATOM 959 CG2 VAL B 80 -4.357 -4.545 4.166 1.00 0.30 C ATOM 0 H VAL B 80 -4.874 -5.735 2.067 1.00 0.22 H new ATOM 0 HA VAL B 80 -3.132 -3.515 1.879 1.00 0.23 H new ATOM 0 HB VAL B 80 -2.850 -5.992 3.637 1.00 0.27 H new ATOM 0 HG11 VAL B 80 -1.859 -4.374 5.235 1.00 0.33 H new ATOM 0 HG12 VAL B 80 -0.943 -4.411 3.709 1.00 0.33 H new ATOM 0 HG13 VAL B 80 -2.065 -3.071 4.041 1.00 0.33 H new ATOM 0 HG21 VAL B 80 -4.319 -4.780 5.230 1.00 0.30 H new ATOM 0 HG22 VAL B 80 -4.535 -3.478 4.037 1.00 0.30 H new ATOM 0 HG23 VAL B 80 -5.166 -5.107 3.699 1.00 0.30 H new ATOM 969 N MET B 81 -1.705 -6.411 1.172 1.00 0.22 N ATOM 970 CA MET B 81 -0.495 -6.979 0.516 1.00 0.23 C ATOM 971 C MET B 81 -0.331 -6.366 -0.875 1.00 0.24 C ATOM 972 O MET B 81 0.740 -5.936 -1.254 1.00 0.25 O ATOM 973 CB MET B 81 -0.650 -8.496 0.391 1.00 0.26 C ATOM 974 CG MET B 81 -0.722 -9.119 1.786 1.00 0.32 C ATOM 975 SD MET B 81 0.278 -10.627 1.828 1.00 1.15 S ATOM 976 CE MET B 81 -1.056 -11.793 1.462 1.00 1.83 C ATOM 0 H MET B 81 -2.403 -7.095 1.465 1.00 0.22 H new ATOM 0 HA MET B 81 0.385 -6.751 1.117 1.00 0.23 H new ATOM 0 HB2 MET B 81 -1.552 -8.735 -0.172 1.00 0.26 H new ATOM 0 HB3 MET B 81 0.191 -8.914 -0.162 1.00 0.26 H new ATOM 0 HG2 MET B 81 -0.361 -8.410 2.531 1.00 0.32 H new ATOM 0 HG3 MET B 81 -1.757 -9.349 2.040 1.00 0.32 H new ATOM 0 HE1 MET B 81 -0.657 -12.807 1.439 1.00 1.83 H new ATOM 0 HE2 MET B 81 -1.823 -11.723 2.234 1.00 1.83 H new ATOM 0 HE3 MET B 81 -1.493 -11.553 0.493 1.00 1.83 H new ATOM 986 N ALA B 82 -1.388 -6.320 -1.641 1.00 0.25 N ATOM 987 CA ALA B 82 -1.292 -5.733 -3.006 1.00 0.27 C ATOM 988 C ALA B 82 -0.779 -4.289 -2.914 1.00 0.26 C ATOM 989 O ALA B 82 0.108 -3.896 -3.645 1.00 0.27 O ATOM 990 CB ALA B 82 -2.664 -5.774 -3.694 1.00 0.31 C ATOM 0 H ALA B 82 -2.312 -6.663 -1.380 1.00 0.25 H new ATOM 0 HA ALA B 82 -0.590 -6.318 -3.601 1.00 0.27 H new ATOM 0 HB1 ALA B 82 -2.584 -5.343 -4.692 1.00 0.31 H new ATOM 0 HB2 ALA B 82 -3.001 -6.808 -3.772 1.00 0.31 H new ATOM 0 HB3 ALA B 82 -3.382 -5.201 -3.108 1.00 0.31 H new ATOM 996 N GLY B 83 -1.325 -3.490 -2.027 1.00 0.25 N ATOM 997 CA GLY B 83 -0.851 -2.083 -1.914 1.00 0.26 C ATOM 998 C GLY B 83 0.650 -2.068 -1.624 1.00 0.24 C ATOM 999 O GLY B 83 1.406 -1.344 -2.244 1.00 0.24 O ATOM 0 H GLY B 83 -2.072 -3.753 -1.384 1.00 0.25 H new ATOM 0 HA2 GLY B 83 -1.058 -1.544 -2.838 1.00 0.26 H new ATOM 0 HA3 GLY B 83 -1.390 -1.570 -1.118 1.00 0.26 H new ATOM 1003 N VAL B 84 1.090 -2.860 -0.684 1.00 0.22 N ATOM 1004 CA VAL B 84 2.542 -2.886 -0.353 1.00 0.21 C ATOM 1005 C VAL B 84 3.350 -3.234 -1.606 1.00 0.21 C ATOM 1006 O VAL B 84 4.331 -2.590 -1.921 1.00 0.21 O ATOM 1007 CB VAL B 84 2.797 -3.940 0.725 1.00 0.23 C ATOM 1008 CG1 VAL B 84 4.302 -4.145 0.894 1.00 0.28 C ATOM 1009 CG2 VAL B 84 2.197 -3.466 2.051 1.00 0.31 C ATOM 0 H VAL B 84 0.507 -3.489 -0.132 1.00 0.22 H new ATOM 0 HA VAL B 84 2.848 -1.906 0.013 1.00 0.21 H new ATOM 0 HB VAL B 84 2.333 -4.881 0.429 1.00 0.23 H new ATOM 0 HG11 VAL B 84 4.483 -4.896 1.663 1.00 0.28 H new ATOM 0 HG12 VAL B 84 4.732 -4.481 -0.050 1.00 0.28 H new ATOM 0 HG13 VAL B 84 4.766 -3.204 1.190 1.00 0.28 H new ATOM 0 HG21 VAL B 84 2.378 -4.216 2.821 1.00 0.31 H new ATOM 0 HG22 VAL B 84 2.662 -2.525 2.345 1.00 0.31 H new ATOM 0 HG23 VAL B 84 1.123 -3.319 1.933 1.00 0.31 H new ATOM 1019 N ILE B 85 2.949 -4.250 -2.323 1.00 0.23 N ATOM 1020 CA ILE B 85 3.698 -4.636 -3.549 1.00 0.25 C ATOM 1021 C ILE B 85 3.766 -3.451 -4.517 1.00 0.26 C ATOM 1022 O ILE B 85 4.812 -3.134 -5.046 1.00 0.26 O ATOM 1023 CB ILE B 85 2.990 -5.809 -4.230 1.00 0.30 C ATOM 1024 CG1 ILE B 85 3.095 -7.048 -3.339 1.00 0.32 C ATOM 1025 CG2 ILE B 85 3.653 -6.092 -5.578 1.00 0.40 C ATOM 1026 CD1 ILE B 85 2.099 -8.107 -3.816 1.00 1.06 C ATOM 0 H ILE B 85 2.135 -4.828 -2.111 1.00 0.23 H new ATOM 0 HA ILE B 85 4.711 -4.929 -3.271 1.00 0.25 H new ATOM 0 HB ILE B 85 1.941 -5.561 -4.388 1.00 0.30 H new ATOM 0 HG12 ILE B 85 4.109 -7.447 -3.371 1.00 0.32 H new ATOM 0 HG13 ILE B 85 2.890 -6.782 -2.302 1.00 0.32 H new ATOM 0 HG21 ILE B 85 3.149 -6.928 -6.063 1.00 0.40 H new ATOM 0 HG22 ILE B 85 3.582 -5.208 -6.211 1.00 0.40 H new ATOM 0 HG23 ILE B 85 4.702 -6.343 -5.422 1.00 0.40 H new ATOM 0 HD11 ILE B 85 2.174 -8.990 -3.181 1.00 1.06 H new ATOM 0 HD12 ILE B 85 1.087 -7.706 -3.761 1.00 1.06 H new ATOM 0 HD13 ILE B 85 2.325 -8.381 -4.846 1.00 1.06 H new ATOM 1038 N GLY B 86 2.661 -2.795 -4.757 1.00 0.27 N ATOM 1039 CA GLY B 86 2.681 -1.639 -5.695 1.00 0.30 C ATOM 1040 C GLY B 86 3.693 -0.601 -5.210 1.00 0.27 C ATOM 1041 O GLY B 86 4.504 -0.109 -5.969 1.00 0.29 O ATOM 0 H GLY B 86 1.752 -3.009 -4.346 1.00 0.27 H new ATOM 0 HA2 GLY B 86 2.943 -1.976 -6.698 1.00 0.30 H new ATOM 0 HA3 GLY B 86 1.689 -1.192 -5.758 1.00 0.30 H new ATOM 1045 N THR B 87 3.659 -0.266 -3.949 1.00 0.24 N ATOM 1046 CA THR B 87 4.627 0.737 -3.425 1.00 0.24 C ATOM 1047 C THR B 87 6.053 0.254 -3.696 1.00 0.24 C ATOM 1048 O THR B 87 6.891 0.990 -4.181 1.00 0.28 O ATOM 1049 CB THR B 87 4.420 0.905 -1.917 1.00 0.25 C ATOM 1050 OG1 THR B 87 3.072 1.280 -1.665 1.00 0.32 O ATOM 1051 CG2 THR B 87 5.360 1.990 -1.387 1.00 0.28 C ATOM 0 H THR B 87 3.005 -0.642 -3.262 1.00 0.24 H new ATOM 0 HA THR B 87 4.467 1.694 -3.921 1.00 0.24 H new ATOM 0 HB THR B 87 4.637 -0.037 -1.414 1.00 0.25 H new ATOM 0 HG1 THR B 87 2.497 0.488 -1.716 1.00 0.32 H new ATOM 0 HG21 THR B 87 5.211 2.108 -0.314 1.00 0.28 H new ATOM 0 HG22 THR B 87 6.393 1.702 -1.580 1.00 0.28 H new ATOM 0 HG23 THR B 87 5.146 2.934 -1.889 1.00 0.28 H new ATOM 1059 N ILE B 88 6.332 -0.985 -3.391 1.00 0.23 N ATOM 1060 CA ILE B 88 7.699 -1.527 -3.632 1.00 0.29 C ATOM 1061 C ILE B 88 8.059 -1.376 -5.112 1.00 0.33 C ATOM 1062 O ILE B 88 9.134 -0.930 -5.458 1.00 0.40 O ATOM 1063 CB ILE B 88 7.732 -3.007 -3.249 1.00 0.33 C ATOM 1064 CG1 ILE B 88 7.575 -3.141 -1.732 1.00 0.34 C ATOM 1065 CG2 ILE B 88 9.067 -3.618 -3.680 1.00 0.40 C ATOM 1066 CD1 ILE B 88 7.710 -4.610 -1.330 1.00 0.41 C ATOM 0 H ILE B 88 5.670 -1.646 -2.984 1.00 0.23 H new ATOM 0 HA ILE B 88 8.419 -0.976 -3.027 1.00 0.29 H new ATOM 0 HB ILE B 88 6.917 -3.531 -3.749 1.00 0.33 H new ATOM 0 HG12 ILE B 88 8.332 -2.543 -1.224 1.00 0.34 H new ATOM 0 HG13 ILE B 88 6.604 -2.756 -1.421 1.00 0.34 H new ATOM 0 HG21 ILE B 88 9.090 -4.673 -3.407 1.00 0.40 H new ATOM 0 HG22 ILE B 88 9.180 -3.521 -4.760 1.00 0.40 H new ATOM 0 HG23 ILE B 88 9.884 -3.096 -3.181 1.00 0.40 H new ATOM 0 HD11 ILE B 88 7.598 -4.703 -0.250 1.00 0.41 H new ATOM 0 HD12 ILE B 88 6.937 -5.196 -1.827 1.00 0.41 H new ATOM 0 HD13 ILE B 88 8.692 -4.980 -1.626 1.00 0.41 H new ATOM 1078 N LEU B 89 7.164 -1.749 -5.986 1.00 0.33 N ATOM 1079 CA LEU B 89 7.448 -1.635 -7.442 1.00 0.41 C ATOM 1080 C LEU B 89 7.790 -0.178 -7.777 1.00 0.44 C ATOM 1081 O LEU B 89 8.753 0.100 -8.465 1.00 0.51 O ATOM 1082 CB LEU B 89 6.212 -2.127 -8.231 1.00 0.44 C ATOM 1083 CG LEU B 89 5.709 -1.061 -9.214 1.00 0.76 C ATOM 1084 CD1 LEU B 89 6.739 -0.862 -10.327 1.00 1.14 C ATOM 1085 CD2 LEU B 89 4.382 -1.518 -9.825 1.00 1.06 C ATOM 0 H LEU B 89 6.247 -2.129 -5.752 1.00 0.33 H new ATOM 0 HA LEU B 89 8.302 -2.253 -7.720 1.00 0.41 H new ATOM 0 HB2 LEU B 89 6.466 -3.036 -8.777 1.00 0.44 H new ATOM 0 HB3 LEU B 89 5.414 -2.386 -7.535 1.00 0.44 H new ATOM 0 HG LEU B 89 5.563 -0.120 -8.684 1.00 0.76 H new ATOM 0 HD11 LEU B 89 6.380 -0.105 -11.024 1.00 1.14 H new ATOM 0 HD12 LEU B 89 7.685 -0.537 -9.894 1.00 1.14 H new ATOM 0 HD13 LEU B 89 6.887 -1.802 -10.858 1.00 1.14 H new ATOM 0 HD21 LEU B 89 4.023 -0.762 -10.523 1.00 1.06 H new ATOM 0 HD22 LEU B 89 4.530 -2.459 -10.354 1.00 1.06 H new ATOM 0 HD23 LEU B 89 3.646 -1.659 -9.033 1.00 1.06 H new ATOM 1097 N LEU B 90 7.012 0.752 -7.297 1.00 0.40 N ATOM 1098 CA LEU B 90 7.302 2.186 -7.598 1.00 0.47 C ATOM 1099 C LEU B 90 8.719 2.523 -7.127 1.00 0.51 C ATOM 1100 O LEU B 90 9.496 3.121 -7.846 1.00 0.60 O ATOM 1101 CB LEU B 90 6.299 3.089 -6.871 1.00 0.47 C ATOM 1102 CG LEU B 90 5.749 4.130 -7.845 1.00 1.14 C ATOM 1103 CD1 LEU B 90 6.909 4.892 -8.489 1.00 2.02 C ATOM 1104 CD2 LEU B 90 4.935 3.428 -8.935 1.00 1.67 C ATOM 0 H LEU B 90 6.193 0.585 -6.713 1.00 0.40 H new ATOM 0 HA LEU B 90 7.218 2.351 -8.672 1.00 0.47 H new ATOM 0 HB2 LEU B 90 5.484 2.491 -6.464 1.00 0.47 H new ATOM 0 HB3 LEU B 90 6.783 3.584 -6.029 1.00 0.47 H new ATOM 0 HG LEU B 90 5.110 4.829 -7.305 1.00 1.14 H new ATOM 0 HD11 LEU B 90 6.516 5.634 -9.184 1.00 2.02 H new ATOM 0 HD12 LEU B 90 7.490 5.392 -7.714 1.00 2.02 H new ATOM 0 HD13 LEU B 90 7.548 4.193 -9.028 1.00 2.02 H new ATOM 0 HD21 LEU B 90 4.542 4.170 -9.630 1.00 1.67 H new ATOM 0 HD22 LEU B 90 5.575 2.729 -9.473 1.00 1.67 H new ATOM 0 HD23 LEU B 90 4.108 2.885 -8.478 1.00 1.67 H new