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 -20:sc= -2.67! USER MOD Single : A 92 SER OG : rot 180:sc= 0 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 -40:sc= -3.87! USER MOD ----------------------------------------------------------------- ATOM 207 N LEU A 75 -13.705 -2.111 2.778 1.00 0.72 N ATOM 208 CA LEU A 75 -12.627 -2.462 3.746 1.00 0.69 C ATOM 209 C LEU A 75 -11.412 -2.977 2.979 1.00 0.58 C ATOM 210 O LEU A 75 -10.294 -2.580 3.236 1.00 0.50 O ATOM 211 CB LEU A 75 -13.119 -3.544 4.717 1.00 0.82 C ATOM 212 CG LEU A 75 -12.511 -3.305 6.102 1.00 0.88 C ATOM 213 CD1 LEU A 75 -12.721 -4.544 6.975 1.00 0.87 C ATOM 214 CD2 LEU A 75 -11.012 -3.030 5.965 1.00 1.02 C ATOM 0 HA LEU A 75 -12.355 -1.574 4.317 1.00 0.69 H new ATOM 0 HB2 LEU A 75 -14.207 -3.525 4.778 1.00 0.82 H new ATOM 0 HB3 LEU A 75 -12.838 -4.531 4.350 1.00 0.82 H new ATOM 0 HG LEU A 75 -12.998 -2.446 6.565 1.00 0.88 H new ATOM 0 HD11 LEU A 75 -12.288 -4.372 7.960 1.00 0.87 H new ATOM 0 HD12 LEU A 75 -13.788 -4.741 7.077 1.00 0.87 H new ATOM 0 HD13 LEU A 75 -12.237 -5.403 6.510 1.00 0.87 H new ATOM 0 HD21 LEU A 75 -10.582 -2.860 6.952 1.00 1.02 H new ATOM 0 HD22 LEU A 75 -10.526 -3.887 5.500 1.00 1.02 H new ATOM 0 HD23 LEU A 75 -10.859 -2.146 5.346 1.00 1.02 H new ATOM 226 N ILE A 76 -11.612 -3.861 2.038 1.00 0.62 N ATOM 227 CA ILE A 76 -10.449 -4.384 1.273 1.00 0.57 C ATOM 228 C ILE A 76 -9.711 -3.206 0.639 1.00 0.45 C ATOM 229 O ILE A 76 -8.506 -3.089 0.742 1.00 0.38 O ATOM 230 CB ILE A 76 -10.937 -5.326 0.170 1.00 0.69 C ATOM 231 CG1 ILE A 76 -11.803 -6.431 0.781 1.00 0.91 C ATOM 232 CG2 ILE A 76 -9.731 -5.955 -0.528 1.00 0.76 C ATOM 233 CD1 ILE A 76 -12.592 -7.131 -0.327 1.00 1.10 C ATOM 0 H ILE A 76 -12.521 -4.239 1.770 1.00 0.62 H new ATOM 0 HA ILE A 76 -9.784 -4.930 1.942 1.00 0.57 H new ATOM 0 HB ILE A 76 -11.527 -4.762 -0.552 1.00 0.69 H new ATOM 0 HG12 ILE A 76 -11.176 -7.151 1.306 1.00 0.91 H new ATOM 0 HG13 ILE A 76 -12.486 -6.007 1.517 1.00 0.91 H new ATOM 0 HG21 ILE A 76 -10.075 -6.627 -1.314 1.00 0.76 H new ATOM 0 HG22 ILE A 76 -9.114 -5.170 -0.965 1.00 0.76 H new ATOM 0 HG23 ILE A 76 -9.143 -6.517 0.198 1.00 0.76 H new ATOM 0 HD11 ILE A 76 -13.209 -7.918 0.107 1.00 1.10 H new ATOM 0 HD12 ILE A 76 -13.231 -6.406 -0.832 1.00 1.10 H new ATOM 0 HD13 ILE A 76 -11.899 -7.568 -1.046 1.00 1.10 H new ATOM 245 N ILE A 77 -10.426 -2.316 0.006 1.00 0.44 N ATOM 246 CA ILE A 77 -9.757 -1.135 -0.603 1.00 0.36 C ATOM 247 C ILE A 77 -8.998 -0.387 0.493 1.00 0.28 C ATOM 248 O ILE A 77 -7.846 -0.031 0.338 1.00 0.25 O ATOM 249 CB ILE A 77 -10.808 -0.211 -1.221 1.00 0.39 C ATOM 250 CG1 ILE A 77 -11.411 -0.881 -2.457 1.00 1.21 C ATOM 251 CG2 ILE A 77 -10.156 1.111 -1.627 1.00 1.18 C ATOM 252 CD1 ILE A 77 -12.406 0.073 -3.118 1.00 1.58 C ATOM 0 H ILE A 77 -11.438 -2.356 -0.115 1.00 0.44 H new ATOM 0 HA ILE A 77 -9.067 -1.458 -1.382 1.00 0.36 H new ATOM 0 HB ILE A 77 -11.593 -0.017 -0.490 1.00 0.39 H new ATOM 0 HG12 ILE A 77 -10.623 -1.147 -3.161 1.00 1.21 H new ATOM 0 HG13 ILE A 77 -11.911 -1.807 -2.174 1.00 1.21 H new ATOM 0 HG21 ILE A 77 -10.907 1.767 -2.067 1.00 1.18 H new ATOM 0 HG22 ILE A 77 -9.726 1.590 -0.747 1.00 1.18 H new ATOM 0 HG23 ILE A 77 -9.369 0.920 -2.357 1.00 1.18 H new ATOM 0 HD11 ILE A 77 -12.836 -0.403 -3.999 1.00 1.58 H new ATOM 0 HD12 ILE A 77 -13.200 0.316 -2.412 1.00 1.58 H new ATOM 0 HD13 ILE A 77 -11.892 0.987 -3.415 1.00 1.58 H new ATOM 264 N PHE A 78 -9.644 -0.156 1.604 1.00 0.31 N ATOM 265 CA PHE A 78 -8.977 0.562 2.728 1.00 0.32 C ATOM 266 C PHE A 78 -7.711 -0.193 3.135 1.00 0.30 C ATOM 267 O PHE A 78 -6.661 0.390 3.311 1.00 0.30 O ATOM 268 CB PHE A 78 -9.924 0.642 3.930 1.00 0.41 C ATOM 269 CG PHE A 78 -10.820 1.849 3.786 1.00 0.80 C ATOM 270 CD1 PHE A 78 -10.260 3.130 3.709 1.00 1.52 C ATOM 271 CD2 PHE A 78 -12.209 1.688 3.730 1.00 1.66 C ATOM 272 CE1 PHE A 78 -11.091 4.250 3.578 1.00 1.97 C ATOM 273 CE2 PHE A 78 -13.039 2.807 3.599 1.00 2.09 C ATOM 274 CZ PHE A 78 -12.480 4.088 3.522 1.00 1.95 C ATOM 0 H PHE A 78 -10.609 -0.435 1.782 1.00 0.31 H new ATOM 0 HA PHE A 78 -8.718 1.570 2.404 1.00 0.32 H new ATOM 0 HB2 PHE A 78 -10.525 -0.265 3.994 1.00 0.41 H new ATOM 0 HB3 PHE A 78 -9.350 0.710 4.854 1.00 0.41 H new ATOM 0 HD1 PHE A 78 -9.188 3.254 3.751 1.00 1.52 H new ATOM 0 HD2 PHE A 78 -12.641 0.700 3.788 1.00 1.66 H new ATOM 0 HE1 PHE A 78 -10.660 5.239 3.520 1.00 1.97 H new ATOM 0 HE2 PHE A 78 -14.111 2.682 3.557 1.00 2.09 H new ATOM 0 HZ PHE A 78 -13.121 4.951 3.419 1.00 1.95 H new ATOM 284 N GLY A 79 -7.804 -1.485 3.295 1.00 0.31 N ATOM 285 CA GLY A 79 -6.604 -2.268 3.699 1.00 0.32 C ATOM 286 C GLY A 79 -5.479 -2.043 2.690 1.00 0.26 C ATOM 287 O GLY A 79 -4.351 -1.783 3.057 1.00 0.26 O ATOM 0 H GLY A 79 -8.656 -2.030 3.164 1.00 0.31 H new ATOM 0 HA2 GLY A 79 -6.279 -1.966 4.694 1.00 0.32 H new ATOM 0 HA3 GLY A 79 -6.851 -3.328 3.753 1.00 0.32 H new ATOM 291 N VAL A 80 -5.768 -2.132 1.419 1.00 0.23 N ATOM 292 CA VAL A 80 -4.697 -1.913 0.411 1.00 0.22 C ATOM 293 C VAL A 80 -4.091 -0.525 0.629 1.00 0.21 C ATOM 294 O VAL A 80 -2.886 -0.362 0.701 1.00 0.22 O ATOM 295 CB VAL A 80 -5.297 -2.008 -0.993 1.00 0.24 C ATOM 296 CG1 VAL A 80 -4.193 -1.821 -2.035 1.00 0.28 C ATOM 297 CG2 VAL A 80 -5.943 -3.387 -1.177 1.00 0.28 C ATOM 0 H VAL A 80 -6.691 -2.345 1.040 1.00 0.23 H new ATOM 0 HA VAL A 80 -3.920 -2.670 0.517 1.00 0.22 H new ATOM 0 HB VAL A 80 -6.051 -1.231 -1.120 1.00 0.24 H new ATOM 0 HG11 VAL A 80 -4.621 -1.889 -3.035 1.00 0.28 H new ATOM 0 HG12 VAL A 80 -3.731 -0.843 -1.904 1.00 0.28 H new ATOM 0 HG13 VAL A 80 -3.439 -2.598 -1.910 1.00 0.28 H new ATOM 0 HG21 VAL A 80 -6.371 -3.458 -2.177 1.00 0.28 H new ATOM 0 HG22 VAL A 80 -5.188 -4.162 -1.050 1.00 0.28 H new ATOM 0 HG23 VAL A 80 -6.730 -3.522 -0.435 1.00 0.28 H new ATOM 307 N MET A 81 -4.919 0.476 0.770 1.00 0.22 N ATOM 308 CA MET A 81 -4.395 1.847 1.022 1.00 0.25 C ATOM 309 C MET A 81 -3.542 1.821 2.290 1.00 0.27 C ATOM 310 O MET A 81 -2.442 2.335 2.333 1.00 0.28 O ATOM 311 CB MET A 81 -5.564 2.817 1.208 1.00 0.29 C ATOM 312 CG MET A 81 -6.211 3.104 -0.148 1.00 0.36 C ATOM 313 SD MET A 81 -6.632 4.860 -0.256 1.00 1.07 S ATOM 314 CE MET A 81 -8.170 4.784 0.695 1.00 1.70 C ATOM 0 H MET A 81 -5.935 0.402 0.721 1.00 0.22 H new ATOM 0 HA MET A 81 -3.792 2.176 0.176 1.00 0.25 H new ATOM 0 HB2 MET A 81 -6.299 2.390 1.890 1.00 0.29 H new ATOM 0 HB3 MET A 81 -5.212 3.745 1.658 1.00 0.29 H new ATOM 0 HG2 MET A 81 -5.528 2.833 -0.953 1.00 0.36 H new ATOM 0 HG3 MET A 81 -7.107 2.496 -0.271 1.00 0.36 H new ATOM 0 HE1 MET A 81 -8.610 5.780 0.756 1.00 1.70 H new ATOM 0 HE2 MET A 81 -8.869 4.108 0.203 1.00 1.70 H new ATOM 0 HE3 MET A 81 -7.959 4.419 1.700 1.00 1.70 H new ATOM 324 N ALA A 82 -4.057 1.215 3.327 1.00 0.28 N ATOM 325 CA ALA A 82 -3.307 1.132 4.609 1.00 0.32 C ATOM 326 C ALA A 82 -1.952 0.457 4.373 1.00 0.30 C ATOM 327 O ALA A 82 -0.935 0.921 4.849 1.00 0.30 O ATOM 328 CB ALA A 82 -4.125 0.351 5.649 1.00 0.37 C ATOM 0 H ALA A 82 -4.975 0.770 3.338 1.00 0.28 H new ATOM 0 HA ALA A 82 -3.136 2.138 4.991 1.00 0.32 H new ATOM 0 HB1 ALA A 82 -3.567 0.296 6.584 1.00 0.37 H new ATOM 0 HB2 ALA A 82 -5.074 0.859 5.822 1.00 0.37 H new ATOM 0 HB3 ALA A 82 -4.315 -0.657 5.280 1.00 0.37 H new ATOM 334 N GLY A 83 -1.917 -0.639 3.654 1.00 0.28 N ATOM 335 CA GLY A 83 -0.614 -1.318 3.419 1.00 0.27 C ATOM 336 C GLY A 83 0.358 -0.333 2.774 1.00 0.23 C ATOM 337 O GLY A 83 1.490 -0.203 3.197 1.00 0.23 O ATOM 0 H GLY A 83 -2.728 -1.085 3.226 1.00 0.28 H new ATOM 0 HA2 GLY A 83 -0.207 -1.685 4.361 1.00 0.27 H new ATOM 0 HA3 GLY A 83 -0.754 -2.185 2.773 1.00 0.27 H new ATOM 341 N VAL A 84 -0.068 0.375 1.762 1.00 0.21 N ATOM 342 CA VAL A 84 0.856 1.354 1.121 1.00 0.19 C ATOM 343 C VAL A 84 1.345 2.348 2.181 1.00 0.20 C ATOM 344 O VAL A 84 2.525 2.618 2.295 1.00 0.19 O ATOM 345 CB VAL A 84 0.117 2.106 0.014 1.00 0.22 C ATOM 346 CG1 VAL A 84 1.051 3.144 -0.612 1.00 0.28 C ATOM 347 CG2 VAL A 84 -0.333 1.114 -1.062 1.00 0.27 C ATOM 0 H VAL A 84 -1.002 0.320 1.356 1.00 0.21 H new ATOM 0 HA VAL A 84 1.708 0.829 0.690 1.00 0.19 H new ATOM 0 HB VAL A 84 -0.754 2.608 0.436 1.00 0.22 H new ATOM 0 HG11 VAL A 84 0.523 3.679 -1.401 1.00 0.28 H new ATOM 0 HG12 VAL A 84 1.374 3.851 0.152 1.00 0.28 H new ATOM 0 HG13 VAL A 84 1.922 2.642 -1.034 1.00 0.28 H new ATOM 0 HG21 VAL A 84 -0.860 1.649 -1.852 1.00 0.27 H new ATOM 0 HG22 VAL A 84 0.539 0.613 -1.482 1.00 0.27 H new ATOM 0 HG23 VAL A 84 -0.999 0.373 -0.619 1.00 0.27 H new ATOM 357 N ILE A 85 0.448 2.883 2.967 1.00 0.23 N ATOM 358 CA ILE A 85 0.864 3.845 4.029 1.00 0.27 C ATOM 359 C ILE A 85 1.885 3.176 4.952 1.00 0.27 C ATOM 360 O ILE A 85 2.912 3.740 5.272 1.00 0.28 O ATOM 361 CB ILE A 85 -0.361 4.269 4.841 1.00 0.33 C ATOM 362 CG1 ILE A 85 -1.232 5.204 3.999 1.00 0.67 C ATOM 363 CG2 ILE A 85 0.091 5.000 6.107 1.00 0.75 C ATOM 364 CD1 ILE A 85 -2.528 5.510 4.750 1.00 1.20 C ATOM 0 H ILE A 85 -0.553 2.696 2.919 1.00 0.23 H new ATOM 0 HA ILE A 85 1.315 4.724 3.568 1.00 0.27 H new ATOM 0 HB ILE A 85 -0.935 3.385 5.117 1.00 0.33 H new ATOM 0 HG12 ILE A 85 -0.694 6.129 3.789 1.00 0.67 H new ATOM 0 HG13 ILE A 85 -1.457 4.741 3.038 1.00 0.67 H new ATOM 0 HG21 ILE A 85 -0.783 5.302 6.685 1.00 0.75 H new ATOM 0 HG22 ILE A 85 0.712 4.336 6.708 1.00 0.75 H new ATOM 0 HG23 ILE A 85 0.666 5.884 5.831 1.00 0.75 H new ATOM 0 HD11 ILE A 85 -3.148 6.176 4.150 1.00 1.20 H new ATOM 0 HD12 ILE A 85 -3.068 4.582 4.937 1.00 1.20 H new ATOM 0 HD13 ILE A 85 -2.293 5.991 5.700 1.00 1.20 H new ATOM 376 N GLY A 86 1.609 1.973 5.382 1.00 0.29 N ATOM 377 CA GLY A 86 2.556 1.261 6.285 1.00 0.33 C ATOM 378 C GLY A 86 3.924 1.166 5.610 1.00 0.30 C ATOM 379 O GLY A 86 4.943 1.441 6.213 1.00 0.33 O ATOM 0 H GLY A 86 0.765 1.452 5.145 1.00 0.29 H new ATOM 0 HA2 GLY A 86 2.642 1.792 7.233 1.00 0.33 H new ATOM 0 HA3 GLY A 86 2.180 0.263 6.512 1.00 0.33 H new ATOM 383 N THR A 87 3.958 0.779 4.366 1.00 0.25 N ATOM 384 CA THR A 87 5.264 0.669 3.663 1.00 0.25 C ATOM 385 C THR A 87 5.978 2.020 3.724 1.00 0.26 C ATOM 386 O THR A 87 7.147 2.098 4.049 1.00 0.32 O ATOM 387 CB THR A 87 5.027 0.283 2.201 1.00 0.24 C ATOM 388 OG1 THR A 87 4.371 -0.977 2.147 1.00 0.34 O ATOM 389 CG2 THR A 87 6.368 0.196 1.471 1.00 0.31 C ATOM 0 H THR A 87 3.140 0.535 3.808 1.00 0.25 H new ATOM 0 HA THR A 87 5.877 -0.094 4.142 1.00 0.25 H new ATOM 0 HB THR A 87 4.404 1.038 1.721 1.00 0.24 H new ATOM 0 HG1 THR A 87 4.504 -1.451 2.994 1.00 0.34 H new ATOM 0 HG21 THR A 87 6.198 -0.079 0.430 1.00 0.31 H new ATOM 0 HG22 THR A 87 6.869 1.163 1.514 1.00 0.31 H new ATOM 0 HG23 THR A 87 6.994 -0.558 1.948 1.00 0.31 H new ATOM 397 N ILE A 88 5.286 3.086 3.428 1.00 0.24 N ATOM 398 CA ILE A 88 5.938 4.424 3.486 1.00 0.33 C ATOM 399 C ILE A 88 6.497 4.640 4.893 1.00 0.39 C ATOM 400 O ILE A 88 7.632 5.035 5.067 1.00 0.47 O ATOM 401 CB ILE A 88 4.912 5.511 3.168 1.00 0.37 C ATOM 402 CG1 ILE A 88 4.454 5.369 1.714 1.00 0.39 C ATOM 403 CG2 ILE A 88 5.547 6.888 3.369 1.00 0.47 C ATOM 404 CD1 ILE A 88 3.288 6.323 1.450 1.00 0.49 C ATOM 0 H ILE A 88 4.304 3.089 3.150 1.00 0.24 H new ATOM 0 HA ILE A 88 6.745 4.474 2.755 1.00 0.33 H new ATOM 0 HB ILE A 88 4.054 5.406 3.833 1.00 0.37 H new ATOM 0 HG12 ILE A 88 5.280 5.592 1.038 1.00 0.39 H new ATOM 0 HG13 ILE A 88 4.149 4.341 1.517 1.00 0.39 H new ATOM 0 HG21 ILE A 88 4.815 7.663 3.142 1.00 0.47 H new ATOM 0 HG22 ILE A 88 5.875 6.990 4.404 1.00 0.47 H new ATOM 0 HG23 ILE A 88 6.405 6.994 2.705 1.00 0.47 H new ATOM 0 HD11 ILE A 88 2.962 6.222 0.415 1.00 0.49 H new ATOM 0 HD12 ILE A 88 2.461 6.079 2.116 1.00 0.49 H new ATOM 0 HD13 ILE A 88 3.609 7.349 1.630 1.00 0.49 H new ATOM 416 N LEU A 89 5.711 4.366 5.901 1.00 0.39 N ATOM 417 CA LEU A 89 6.205 4.537 7.295 1.00 0.49 C ATOM 418 C LEU A 89 7.464 3.680 7.473 1.00 0.53 C ATOM 419 O LEU A 89 8.469 4.129 7.989 1.00 0.62 O ATOM 420 CB LEU A 89 5.086 4.135 8.286 1.00 0.53 C ATOM 421 CG LEU A 89 5.479 2.917 9.134 1.00 0.59 C ATOM 422 CD1 LEU A 89 6.593 3.305 10.108 1.00 0.68 C ATOM 423 CD2 LEU A 89 4.260 2.437 9.926 1.00 0.65 C ATOM 0 H LEU A 89 4.751 4.032 5.818 1.00 0.39 H new ATOM 0 HA LEU A 89 6.465 5.576 7.495 1.00 0.49 H new ATOM 0 HB2 LEU A 89 4.863 4.977 8.942 1.00 0.53 H new ATOM 0 HB3 LEU A 89 4.174 3.912 7.732 1.00 0.53 H new ATOM 0 HG LEU A 89 5.831 2.120 8.480 1.00 0.59 H new ATOM 0 HD11 LEU A 89 6.870 2.438 10.708 1.00 0.68 H new ATOM 0 HD12 LEU A 89 7.462 3.651 9.548 1.00 0.68 H new ATOM 0 HD13 LEU A 89 6.242 4.103 10.763 1.00 0.68 H new ATOM 0 HD21 LEU A 89 4.536 1.572 10.529 1.00 0.65 H new ATOM 0 HD22 LEU A 89 3.911 3.238 10.578 1.00 0.65 H new ATOM 0 HD23 LEU A 89 3.464 2.159 9.235 1.00 0.65 H new ATOM 435 N LEU A 90 7.413 2.450 7.038 1.00 0.49 N ATOM 436 CA LEU A 90 8.602 1.560 7.167 1.00 0.57 C ATOM 437 C LEU A 90 9.794 2.212 6.468 1.00 0.60 C ATOM 438 O LEU A 90 10.883 2.274 7.002 1.00 0.71 O ATOM 439 CB LEU A 90 8.307 0.206 6.512 1.00 0.56 C ATOM 440 CG LEU A 90 9.478 -0.747 6.759 1.00 1.24 C ATOM 441 CD1 LEU A 90 9.553 -1.090 8.248 1.00 1.76 C ATOM 442 CD2 LEU A 90 9.273 -2.030 5.951 1.00 1.92 C ATOM 0 H LEU A 90 6.598 2.023 6.598 1.00 0.49 H new ATOM 0 HA LEU A 90 8.830 1.408 8.222 1.00 0.57 H new ATOM 0 HB2 LEU A 90 7.389 -0.215 6.921 1.00 0.56 H new ATOM 0 HB3 LEU A 90 8.149 0.335 5.441 1.00 0.56 H new ATOM 0 HG LEU A 90 10.406 -0.267 6.449 1.00 1.24 H new ATOM 0 HD11 LEU A 90 10.387 -1.769 8.423 1.00 1.76 H new ATOM 0 HD12 LEU A 90 9.701 -0.177 8.825 1.00 1.76 H new ATOM 0 HD13 LEU A 90 8.624 -1.569 8.558 1.00 1.76 H new ATOM 0 HD21 LEU A 90 10.108 -2.708 6.127 1.00 1.92 H new ATOM 0 HD22 LEU A 90 8.344 -2.510 6.259 1.00 1.92 H new ATOM 0 HD23 LEU A 90 9.221 -1.787 4.890 1.00 1.92 H new ATOM 454 N ILE A 91 9.598 2.701 5.273 1.00 0.55 N ATOM 455 CA ILE A 91 10.720 3.349 4.541 1.00 0.65 C ATOM 456 C ILE A 91 11.283 4.489 5.386 1.00 0.75 C ATOM 457 O ILE A 91 12.479 4.610 5.554 1.00 0.87 O ATOM 458 CB ILE A 91 10.210 3.899 3.207 1.00 0.63 C ATOM 459 CG1 ILE A 91 9.727 2.741 2.332 1.00 0.58 C ATOM 460 CG2 ILE A 91 11.343 4.640 2.494 1.00 0.75 C ATOM 461 CD1 ILE A 91 8.906 3.292 1.165 1.00 0.66 C ATOM 0 H ILE A 91 8.709 2.679 4.774 1.00 0.55 H new ATOM 0 HA ILE A 91 11.505 2.617 4.351 1.00 0.65 H new ATOM 0 HB ILE A 91 9.385 4.587 3.388 1.00 0.63 H new ATOM 0 HG12 ILE A 91 10.579 2.175 1.956 1.00 0.58 H new ATOM 0 HG13 ILE A 91 9.123 2.052 2.923 1.00 0.58 H new ATOM 0 HG21 ILE A 91 10.980 5.032 1.544 1.00 0.75 H new ATOM 0 HG22 ILE A 91 11.688 5.464 3.118 1.00 0.75 H new ATOM 0 HG23 ILE A 91 12.169 3.953 2.311 1.00 0.75 H new ATOM 0 HD11 ILE A 91 8.562 2.467 0.541 1.00 0.66 H new ATOM 0 HD12 ILE A 91 8.046 3.839 1.551 1.00 0.66 H new ATOM 0 HD13 ILE A 91 9.525 3.963 0.570 1.00 0.66 H new ATOM 473 N SER A 92 10.440 5.324 5.928 1.00 0.73 N ATOM 474 CA SER A 92 10.963 6.435 6.765 1.00 0.87 C ATOM 475 C SER A 92 11.803 5.831 7.889 1.00 0.94 C ATOM 476 O SER A 92 12.917 6.249 8.140 1.00 1.07 O ATOM 477 CB SER A 92 9.796 7.221 7.363 1.00 0.86 C ATOM 478 OG SER A 92 9.558 8.381 6.576 1.00 1.29 O ATOM 0 H SER A 92 9.426 5.285 5.829 1.00 0.73 H new ATOM 0 HA SER A 92 11.569 7.109 6.160 1.00 0.87 H new ATOM 0 HB2 SER A 92 8.902 6.599 7.394 1.00 0.86 H new ATOM 0 HB3 SER A 92 10.023 7.505 8.391 1.00 0.86 H new ATOM 0 HG SER A 92 8.809 8.886 6.956 1.00 1.29 H new ATOM 484 N TYR A 93 11.288 4.831 8.552 1.00 0.89 N ATOM 485 CA TYR A 93 12.071 4.182 9.639 1.00 1.00 C ATOM 486 C TYR A 93 13.397 3.676 9.063 1.00 1.05 C ATOM 487 O TYR A 93 14.453 3.896 9.622 1.00 1.18 O ATOM 488 CB TYR A 93 11.277 3.006 10.211 1.00 0.96 C ATOM 489 CG TYR A 93 11.103 3.192 11.698 1.00 1.27 C ATOM 490 CD1 TYR A 93 12.186 3.598 12.485 1.00 1.62 C ATOM 491 CD2 TYR A 93 9.855 2.962 12.291 1.00 2.13 C ATOM 492 CE1 TYR A 93 12.026 3.771 13.865 1.00 1.95 C ATOM 493 CE2 TYR A 93 9.693 3.135 13.671 1.00 2.53 C ATOM 494 CZ TYR A 93 10.778 3.541 14.457 1.00 2.15 C ATOM 495 OH TYR A 93 10.619 3.712 15.817 1.00 2.64 O ATOM 0 H TYR A 93 10.362 4.437 8.388 1.00 0.89 H new ATOM 0 HA TYR A 93 12.266 4.902 10.434 1.00 1.00 H new ATOM 0 HB2 TYR A 93 10.303 2.940 9.726 1.00 0.96 H new ATOM 0 HB3 TYR A 93 11.797 2.070 10.009 1.00 0.96 H new ATOM 0 HD1 TYR A 93 13.147 3.778 12.027 1.00 1.62 H new ATOM 0 HD2 TYR A 93 9.018 2.651 11.684 1.00 2.13 H new ATOM 0 HE1 TYR A 93 12.864 4.081 14.472 1.00 1.95 H new ATOM 0 HE2 TYR A 93 8.731 2.955 14.129 1.00 2.53 H new ATOM 0 HH TYR A 93 9.692 3.513 16.066 1.00 2.64 H new ATOM 505 N GLY A 94 13.346 2.999 7.943 1.00 0.97 N ATOM 506 CA GLY A 94 14.597 2.481 7.323 1.00 1.05 C ATOM 507 C GLY A 94 15.555 3.644 7.067 1.00 1.16 C ATOM 508 O GLY A 94 16.724 3.577 7.386 1.00 1.29 O ATOM 0 H GLY A 94 12.489 2.784 7.433 1.00 0.97 H new ATOM 0 HA2 GLY A 94 15.065 1.748 7.980 1.00 1.05 H new ATOM 0 HA3 GLY A 94 14.368 1.971 6.387 1.00 1.05 H new ATOM 512 N ILE A 95 15.068 4.713 6.495 1.00 1.14 N ATOM 513 CA ILE A 95 15.964 5.875 6.228 1.00 1.29 C ATOM 514 C ILE A 95 16.591 6.324 7.552 1.00 1.41 C ATOM 515 O ILE A 95 17.785 6.528 7.646 1.00 1.55 O ATOM 516 CB ILE A 95 15.154 7.029 5.612 1.00 1.28 C ATOM 517 CG1 ILE A 95 14.989 6.792 4.108 1.00 1.74 C ATOM 518 CG2 ILE A 95 15.884 8.359 5.827 1.00 1.77 C ATOM 519 CD1 ILE A 95 13.502 6.797 3.749 1.00 2.19 C ATOM 0 H ILE A 95 14.098 4.832 6.204 1.00 1.14 H new ATOM 0 HA ILE A 95 16.747 5.587 5.527 1.00 1.29 H new ATOM 0 HB ILE A 95 14.177 7.069 6.094 1.00 1.28 H new ATOM 0 HG12 ILE A 95 15.512 7.567 3.548 1.00 1.74 H new ATOM 0 HG13 ILE A 95 15.438 5.839 3.828 1.00 1.74 H new ATOM 0 HG21 ILE A 95 15.302 9.169 5.387 1.00 1.77 H new ATOM 0 HG22 ILE A 95 16.006 8.539 6.895 1.00 1.77 H new ATOM 0 HG23 ILE A 95 16.864 8.317 5.352 1.00 1.77 H new ATOM 0 HD11 ILE A 95 13.386 6.628 2.678 1.00 2.19 H new ATOM 0 HD12 ILE A 95 12.992 6.006 4.299 1.00 2.19 H new ATOM 0 HD13 ILE A 95 13.067 7.761 4.014 1.00 2.19 H new ATOM 531 N ARG A 96 15.797 6.465 8.578 1.00 1.37 N ATOM 532 CA ARG A 96 16.354 6.884 9.894 1.00 1.51 C ATOM 533 C ARG A 96 17.431 5.884 10.315 1.00 1.58 C ATOM 534 O ARG A 96 18.513 6.252 10.729 1.00 1.73 O ATOM 535 CB ARG A 96 15.237 6.909 10.942 1.00 1.46 C ATOM 536 CG ARG A 96 14.314 8.100 10.680 1.00 1.73 C ATOM 537 CD ARG A 96 12.876 7.724 11.046 1.00 2.03 C ATOM 538 NE ARG A 96 11.925 8.637 10.347 1.00 2.00 N ATOM 539 CZ ARG A 96 12.221 9.899 10.188 1.00 2.45 C ATOM 540 NH1 ARG A 96 12.673 10.596 11.195 1.00 2.76 N ATOM 541 NH2 ARG A 96 12.063 10.464 9.022 1.00 3.14 N ATOM 0 H ARG A 96 14.789 6.308 8.562 1.00 1.37 H new ATOM 0 HA ARG A 96 16.787 7.881 9.812 1.00 1.51 H new ATOM 0 HB2 ARG A 96 14.668 5.980 10.904 1.00 1.46 H new ATOM 0 HB3 ARG A 96 15.664 6.980 11.942 1.00 1.46 H new ATOM 0 HG2 ARG A 96 14.637 8.960 11.267 1.00 1.73 H new ATOM 0 HG3 ARG A 96 14.369 8.392 9.631 1.00 1.73 H new ATOM 0 HD2 ARG A 96 12.677 6.690 10.764 1.00 2.03 H new ATOM 0 HD3 ARG A 96 12.735 7.793 12.125 1.00 2.03 H new ATOM 0 HE ARG A 96 11.040 8.274 9.992 1.00 2.00 H new ATOM 0 HH11 ARG A 96 12.795 10.155 12.107 1.00 2.76 H new ATOM 0 HH12 ARG A 96 12.904 11.582 11.070 1.00 2.76 H new ATOM 0 HH21 ARG A 96 11.708 9.920 8.235 1.00 3.14 H new ATOM 0 HH22 ARG A 96 12.294 11.450 8.897 1.00 3.14 H new ATOM 555 N ARG A 97 17.138 4.617 10.211 1.00 1.50 N ATOM 556 CA ARG A 97 18.140 3.584 10.600 1.00 1.59 C ATOM 557 C ARG A 97 19.426 3.779 9.793 1.00 1.69 C ATOM 558 O ARG A 97 20.516 3.765 10.327 1.00 1.84 O ATOM 559 CB ARG A 97 17.578 2.183 10.336 1.00 1.50 C ATOM 560 CG ARG A 97 18.031 1.234 11.447 1.00 1.77 C ATOM 561 CD ARG A 97 17.644 -0.201 11.079 1.00 2.23 C ATOM 562 NE ARG A 97 16.701 -0.751 12.098 1.00 2.70 N ATOM 563 CZ ARG A 97 16.858 -0.467 13.362 1.00 3.07 C ATOM 564 NH1 ARG A 97 18.058 -0.351 13.861 1.00 3.56 N ATOM 565 NH2 ARG A 97 15.814 -0.300 14.127 1.00 3.58 N ATOM 0 H ARG A 97 16.247 4.252 9.873 1.00 1.50 H new ATOM 0 HA ARG A 97 18.360 3.688 11.663 1.00 1.59 H new ATOM 0 HB2 ARG A 97 16.489 2.218 10.295 1.00 1.50 H new ATOM 0 HB3 ARG A 97 17.922 1.818 9.368 1.00 1.50 H new ATOM 0 HG2 ARG A 97 19.110 1.307 11.586 1.00 1.77 H new ATOM 0 HG3 ARG A 97 17.568 1.516 12.393 1.00 1.77 H new ATOM 0 HD2 ARG A 97 17.179 -0.220 10.093 1.00 2.23 H new ATOM 0 HD3 ARG A 97 18.536 -0.824 11.023 1.00 2.23 H new ATOM 0 HE ARG A 97 15.930 -1.352 11.805 1.00 2.70 H new ATOM 0 HH11 ARG A 97 18.874 -0.482 13.263 1.00 3.56 H new ATOM 0 HH12 ARG A 97 18.180 -0.129 14.849 1.00 3.56 H new ATOM 0 HH21 ARG A 97 14.876 -0.391 13.737 1.00 3.58 H new ATOM 0 HH22 ARG A 97 15.936 -0.078 15.115 1.00 3.58 H new ATOM 946 N GLY B 79 -5.531 -7.627 -0.079 1.00 0.30 N ATOM 947 CA GLY B 79 -5.461 -6.262 -0.671 1.00 0.28 C ATOM 948 C GLY B 79 -4.345 -5.476 0.017 1.00 0.22 C ATOM 949 O GLY B 79 -3.525 -4.852 -0.627 1.00 0.23 O ATOM 0 HA2 GLY B 79 -5.271 -6.326 -1.742 1.00 0.28 H new ATOM 0 HA3 GLY B 79 -6.414 -5.749 -0.547 1.00 0.28 H new ATOM 953 N VAL B 80 -4.299 -5.506 1.323 1.00 0.22 N ATOM 954 CA VAL B 80 -3.226 -4.764 2.040 1.00 0.23 C ATOM 955 C VAL B 80 -1.867 -5.261 1.544 1.00 0.22 C ATOM 956 O VAL B 80 -0.996 -4.485 1.198 1.00 0.23 O ATOM 957 CB VAL B 80 -3.357 -5.015 3.543 1.00 0.27 C ATOM 958 CG1 VAL B 80 -2.190 -4.353 4.277 1.00 0.33 C ATOM 959 CG2 VAL B 80 -4.678 -4.420 4.041 1.00 0.30 C ATOM 0 H VAL B 80 -4.955 -6.010 1.920 1.00 0.22 H new ATOM 0 HA VAL B 80 -3.315 -3.695 1.849 1.00 0.23 H new ATOM 0 HB VAL B 80 -3.342 -6.088 3.736 1.00 0.27 H new ATOM 0 HG11 VAL B 80 -2.285 -4.533 5.348 1.00 0.33 H new ATOM 0 HG12 VAL B 80 -1.250 -4.774 3.920 1.00 0.33 H new ATOM 0 HG13 VAL B 80 -2.202 -3.280 4.087 1.00 0.33 H new ATOM 0 HG21 VAL B 80 -4.776 -4.597 5.112 1.00 0.30 H new ATOM 0 HG22 VAL B 80 -4.690 -3.347 3.848 1.00 0.30 H new ATOM 0 HG23 VAL B 80 -5.510 -4.892 3.518 1.00 0.30 H new ATOM 969 N MET B 81 -1.688 -6.553 1.482 1.00 0.22 N ATOM 970 CA MET B 81 -0.399 -7.101 0.981 1.00 0.23 C ATOM 971 C MET B 81 -0.150 -6.572 -0.432 1.00 0.24 C ATOM 972 O MET B 81 0.924 -6.108 -0.759 1.00 0.25 O ATOM 973 CB MET B 81 -0.471 -8.630 0.953 1.00 0.26 C ATOM 974 CG MET B 81 -0.719 -9.155 2.368 1.00 0.32 C ATOM 975 SD MET B 81 -0.782 -10.964 2.336 1.00 1.15 S ATOM 976 CE MET B 81 0.686 -11.260 3.353 1.00 1.83 C ATOM 0 H MET B 81 -2.379 -7.251 1.757 1.00 0.22 H new ATOM 0 HA MET B 81 0.415 -6.793 1.637 1.00 0.23 H new ATOM 0 HB2 MET B 81 -1.271 -8.955 0.288 1.00 0.26 H new ATOM 0 HB3 MET B 81 0.458 -9.041 0.559 1.00 0.26 H new ATOM 0 HG2 MET B 81 0.074 -8.820 3.036 1.00 0.32 H new ATOM 0 HG3 MET B 81 -1.655 -8.754 2.758 1.00 0.32 H new ATOM 0 HE1 MET B 81 0.840 -12.333 3.466 1.00 1.83 H new ATOM 0 HE2 MET B 81 1.558 -10.817 2.871 1.00 1.83 H new ATOM 0 HE3 MET B 81 0.546 -10.808 4.335 1.00 1.83 H new ATOM 986 N ALA B 82 -1.149 -6.643 -1.273 1.00 0.25 N ATOM 987 CA ALA B 82 -0.997 -6.154 -2.671 1.00 0.27 C ATOM 988 C ALA B 82 -0.577 -4.679 -2.667 1.00 0.26 C ATOM 989 O ALA B 82 0.323 -4.288 -3.384 1.00 0.27 O ATOM 990 CB ALA B 82 -2.315 -6.334 -3.438 1.00 0.31 C ATOM 0 H ALA B 82 -2.069 -7.022 -1.047 1.00 0.25 H new ATOM 0 HA ALA B 82 -0.222 -6.736 -3.170 1.00 0.27 H new ATOM 0 HB1 ALA B 82 -2.194 -5.973 -4.459 1.00 0.31 H new ATOM 0 HB2 ALA B 82 -2.584 -7.390 -3.456 1.00 0.31 H new ATOM 0 HB3 ALA B 82 -3.104 -5.766 -2.944 1.00 0.31 H new ATOM 996 N GLY B 83 -1.215 -3.848 -1.880 1.00 0.25 N ATOM 997 CA GLY B 83 -0.830 -2.411 -1.868 1.00 0.26 C ATOM 998 C GLY B 83 0.652 -2.288 -1.522 1.00 0.24 C ATOM 999 O GLY B 83 1.394 -1.583 -2.178 1.00 0.24 O ATOM 0 H GLY B 83 -1.978 -4.103 -1.253 1.00 0.25 H new ATOM 0 HA2 GLY B 83 -1.026 -1.962 -2.842 1.00 0.26 H new ATOM 0 HA3 GLY B 83 -1.432 -1.868 -1.139 1.00 0.26 H new ATOM 1003 N VAL B 84 1.097 -2.972 -0.503 1.00 0.22 N ATOM 1004 CA VAL B 84 2.539 -2.885 -0.136 1.00 0.21 C ATOM 1005 C VAL B 84 3.397 -3.297 -1.338 1.00 0.21 C ATOM 1006 O VAL B 84 4.344 -2.624 -1.698 1.00 0.21 O ATOM 1007 CB VAL B 84 2.823 -3.823 1.038 1.00 0.23 C ATOM 1008 CG1 VAL B 84 4.333 -3.934 1.251 1.00 0.28 C ATOM 1009 CG2 VAL B 84 2.170 -3.263 2.303 1.00 0.31 C ATOM 0 H VAL B 84 0.530 -3.582 0.086 1.00 0.22 H new ATOM 0 HA VAL B 84 2.781 -1.861 0.150 1.00 0.21 H new ATOM 0 HB VAL B 84 2.415 -4.810 0.822 1.00 0.23 H new ATOM 0 HG11 VAL B 84 4.534 -4.603 2.088 1.00 0.28 H new ATOM 0 HG12 VAL B 84 4.799 -4.331 0.349 1.00 0.28 H new ATOM 0 HG13 VAL B 84 4.743 -2.948 1.468 1.00 0.28 H new ATOM 0 HG21 VAL B 84 2.371 -3.930 3.142 1.00 0.31 H new ATOM 0 HG22 VAL B 84 2.580 -2.276 2.518 1.00 0.31 H new ATOM 0 HG23 VAL B 84 1.093 -3.184 2.152 1.00 0.31 H new ATOM 1019 N ILE B 85 3.069 -4.395 -1.968 1.00 0.23 N ATOM 1020 CA ILE B 85 3.860 -4.844 -3.148 1.00 0.25 C ATOM 1021 C ILE B 85 3.871 -3.744 -4.214 1.00 0.26 C ATOM 1022 O ILE B 85 4.902 -3.407 -4.762 1.00 0.26 O ATOM 1023 CB ILE B 85 3.232 -6.114 -3.729 1.00 0.30 C ATOM 1024 CG1 ILE B 85 3.499 -7.288 -2.784 1.00 0.32 C ATOM 1025 CG2 ILE B 85 3.849 -6.411 -5.097 1.00 0.40 C ATOM 1026 CD1 ILE B 85 2.315 -8.255 -2.824 1.00 1.06 C ATOM 0 H ILE B 85 2.287 -4.999 -1.715 1.00 0.23 H new ATOM 0 HA ILE B 85 4.884 -5.052 -2.837 1.00 0.25 H new ATOM 0 HB ILE B 85 2.157 -5.971 -3.841 1.00 0.30 H new ATOM 0 HG12 ILE B 85 4.413 -7.804 -3.077 1.00 0.32 H new ATOM 0 HG13 ILE B 85 3.650 -6.924 -1.768 1.00 0.32 H new ATOM 0 HG21 ILE B 85 3.401 -7.315 -5.510 1.00 0.40 H new ATOM 0 HG22 ILE B 85 3.662 -5.574 -5.770 1.00 0.40 H new ATOM 0 HG23 ILE B 85 4.924 -6.556 -4.988 1.00 0.40 H new ATOM 0 HD11 ILE B 85 2.505 -9.091 -2.151 1.00 1.06 H new ATOM 0 HD12 ILE B 85 1.410 -7.735 -2.510 1.00 1.06 H new ATOM 0 HD13 ILE B 85 2.185 -8.629 -3.840 1.00 1.06 H new ATOM 1038 N GLY B 86 2.729 -3.184 -4.515 1.00 0.27 N ATOM 1039 CA GLY B 86 2.672 -2.111 -5.545 1.00 0.30 C ATOM 1040 C GLY B 86 3.608 -0.969 -5.150 1.00 0.27 C ATOM 1041 O GLY B 86 4.375 -0.476 -5.953 1.00 0.29 O ATOM 0 H GLY B 86 1.834 -3.425 -4.090 1.00 0.27 H new ATOM 0 HA2 GLY B 86 2.960 -2.511 -6.517 1.00 0.30 H new ATOM 0 HA3 GLY B 86 1.651 -1.741 -5.643 1.00 0.30 H new ATOM 1045 N THR B 87 3.550 -0.540 -3.919 1.00 0.24 N ATOM 1046 CA THR B 87 4.435 0.573 -3.478 1.00 0.24 C ATOM 1047 C THR B 87 5.896 0.195 -3.730 1.00 0.24 C ATOM 1048 O THR B 87 6.662 0.971 -4.267 1.00 0.28 O ATOM 1049 CB THR B 87 4.225 0.834 -1.985 1.00 0.25 C ATOM 1050 OG1 THR B 87 2.868 1.185 -1.755 1.00 0.32 O ATOM 1051 CG2 THR B 87 5.136 1.977 -1.533 1.00 0.28 C ATOM 0 H THR B 87 2.929 -0.912 -3.201 1.00 0.24 H new ATOM 0 HA THR B 87 4.191 1.474 -4.041 1.00 0.24 H new ATOM 0 HB THR B 87 4.468 -0.065 -1.419 1.00 0.25 H new ATOM 0 HG1 THR B 87 2.556 1.773 -2.474 1.00 0.32 H new ATOM 0 HG21 THR B 87 4.986 2.163 -0.469 1.00 0.28 H new ATOM 0 HG22 THR B 87 6.176 1.705 -1.711 1.00 0.28 H new ATOM 0 HG23 THR B 87 4.895 2.879 -2.096 1.00 0.28 H new ATOM 1059 N ILE B 88 6.292 -0.989 -3.349 1.00 0.23 N ATOM 1060 CA ILE B 88 7.704 -1.401 -3.575 1.00 0.29 C ATOM 1061 C ILE B 88 8.027 -1.294 -5.067 1.00 0.33 C ATOM 1062 O ILE B 88 9.038 -0.746 -5.458 1.00 0.40 O ATOM 1063 CB ILE B 88 7.895 -2.848 -3.113 1.00 0.33 C ATOM 1064 CG1 ILE B 88 7.606 -2.946 -1.613 1.00 0.34 C ATOM 1065 CG2 ILE B 88 9.335 -3.287 -3.384 1.00 0.40 C ATOM 1066 CD1 ILE B 88 7.674 -4.408 -1.170 1.00 0.41 C ATOM 0 H ILE B 88 5.701 -1.685 -2.893 1.00 0.23 H new ATOM 0 HA ILE B 88 8.370 -0.751 -3.008 1.00 0.29 H new ATOM 0 HB ILE B 88 7.210 -3.496 -3.660 1.00 0.33 H new ATOM 0 HG12 ILE B 88 8.329 -2.352 -1.054 1.00 0.34 H new ATOM 0 HG13 ILE B 88 6.620 -2.535 -1.395 1.00 0.34 H new ATOM 0 HG21 ILE B 88 9.469 -4.317 -3.055 1.00 0.40 H new ATOM 0 HG22 ILE B 88 9.542 -3.218 -4.452 1.00 0.40 H new ATOM 0 HG23 ILE B 88 10.022 -2.639 -2.839 1.00 0.40 H new ATOM 0 HD11 ILE B 88 7.468 -4.474 -0.102 1.00 0.41 H new ATOM 0 HD12 ILE B 88 6.934 -4.989 -1.719 1.00 0.41 H new ATOM 0 HD13 ILE B 88 8.669 -4.804 -1.373 1.00 0.41 H new ATOM 1078 N LEU B 89 7.166 -1.808 -5.905 1.00 0.33 N ATOM 1079 CA LEU B 89 7.418 -1.728 -7.371 1.00 0.41 C ATOM 1080 C LEU B 89 7.582 -0.255 -7.774 1.00 0.44 C ATOM 1081 O LEU B 89 8.494 0.104 -8.493 1.00 0.51 O ATOM 1082 CB LEU B 89 6.260 -2.411 -8.137 1.00 0.44 C ATOM 1083 CG LEU B 89 5.260 -1.388 -8.696 1.00 0.76 C ATOM 1084 CD1 LEU B 89 5.857 -0.701 -9.927 1.00 1.14 C ATOM 1085 CD2 LEU B 89 3.975 -2.115 -9.100 1.00 1.06 C ATOM 0 H LEU B 89 6.301 -2.278 -5.637 1.00 0.33 H new ATOM 0 HA LEU B 89 8.337 -2.254 -7.628 1.00 0.41 H new ATOM 0 HB2 LEU B 89 6.667 -3.005 -8.955 1.00 0.44 H new ATOM 0 HB3 LEU B 89 5.740 -3.100 -7.471 1.00 0.44 H new ATOM 0 HG LEU B 89 5.042 -0.639 -7.934 1.00 0.76 H new ATOM 0 HD11 LEU B 89 5.144 0.024 -10.321 1.00 1.14 H new ATOM 0 HD12 LEU B 89 6.778 -0.190 -9.647 1.00 1.14 H new ATOM 0 HD13 LEU B 89 6.074 -1.448 -10.691 1.00 1.14 H new ATOM 0 HD21 LEU B 89 3.260 -1.395 -9.498 1.00 1.06 H new ATOM 0 HD22 LEU B 89 4.203 -2.860 -9.862 1.00 1.06 H new ATOM 0 HD23 LEU B 89 3.546 -2.608 -8.228 1.00 1.06 H new ATOM 1097 N LEU B 90 6.705 0.596 -7.315 1.00 0.40 N ATOM 1098 CA LEU B 90 6.807 2.043 -7.671 1.00 0.47 C ATOM 1099 C LEU B 90 8.176 2.578 -7.243 1.00 0.51 C ATOM 1100 O LEU B 90 8.849 3.257 -7.994 1.00 0.60 O ATOM 1101 CB LEU B 90 5.702 2.827 -6.954 1.00 0.47 C ATOM 1102 CG LEU B 90 5.605 4.238 -7.540 1.00 1.14 C ATOM 1103 CD1 LEU B 90 6.843 5.044 -7.147 1.00 2.02 C ATOM 1104 CD2 LEU B 90 5.519 4.155 -9.067 1.00 1.67 C ATOM 0 H LEU B 90 5.922 0.353 -6.709 1.00 0.40 H new ATOM 0 HA LEU B 90 6.692 2.161 -8.748 1.00 0.47 H new ATOM 0 HB2 LEU B 90 4.748 2.311 -7.063 1.00 0.47 H new ATOM 0 HB3 LEU B 90 5.915 2.880 -5.886 1.00 0.47 H new ATOM 0 HG LEU B 90 4.713 4.728 -7.150 1.00 1.14 H new ATOM 0 HD11 LEU B 90 6.771 6.048 -7.565 1.00 2.02 H new ATOM 0 HD12 LEU B 90 6.906 5.107 -6.061 1.00 2.02 H new ATOM 0 HD13 LEU B 90 7.735 4.552 -7.534 1.00 2.02 H new ATOM 0 HD21 LEU B 90 5.450 5.160 -9.483 1.00 1.67 H new ATOM 0 HD22 LEU B 90 6.410 3.662 -9.455 1.00 1.67 H new ATOM 0 HD23 LEU B 90 4.635 3.583 -9.351 1.00 1.67 H new