USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 372 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 Set 1.1: A 96 CYS SG : rot 148:sc= -0.339 USER MOD Set 1.2: A 98 HIS : no HE2:sc= -4.36! C(o=-6.1!,f=-5.3!) USER MOD Set 1.3: A 115 CYS SG : rot 46:sc= -0.606! USER MOD Set 1.4: A 118 CYS SG : rot -56:sc= -0.826 USER MOD Set 2.1: A 78 CYS SG : rot 120:sc= 0.29 USER MOD Set 2.2: A 81 CYS SG : rot -60:sc= -0.752 USER MOD Set 2.3: A 101 HIS : no HD1:sc= -1.17 K(o=-3.1,f=-4.7!) USER MOD Set 2.4: A 104 CYS SG : rot -175:sc= -1.47 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 94 CYS SG : rot 180:sc= 0 USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 103 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 107 LYS NZ :NH3+ 154:sc= -0.136 (180deg=-0.63) USER MOD Single : A 113 LYS NZ :NH3+ 174:sc= 1.13 (180deg=0.887) USER MOD Single : A 119 ASN : amide:sc= -0.0916 X(o=-0.092,f=-0.11) USER MOD Single : A 120 MET CE :methyl -150:sc= -0.507 (180deg=-1.81!) USER MOD ----------------------------------------------------------------- ATOM 225 N LEU A 77 -9.897 -0.923 -1.974 1.00 0.00 N ATOM 226 CA LEU A 77 -9.688 -0.845 -0.532 1.00 0.00 C ATOM 227 C LEU A 77 -8.329 -1.420 -0.147 1.00 0.00 C ATOM 228 O LEU A 77 -7.857 -2.383 -0.751 1.00 0.00 O ATOM 229 CB LEU A 77 -10.799 -1.594 0.206 1.00 0.00 C ATOM 230 CG LEU A 77 -12.226 -1.321 -0.273 1.00 0.00 C ATOM 231 CD1 LEU A 77 -13.190 -2.340 0.314 1.00 0.00 C ATOM 232 CD2 LEU A 77 -12.651 0.093 0.096 1.00 0.00 C ATOM 0 HA LEU A 77 -9.713 0.206 -0.243 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -10.607 -2.664 0.121 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -10.738 -1.342 1.265 1.00 0.00 H new ATOM 0 HG LEU A 77 -12.249 -1.414 -1.359 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -14.200 -2.130 -0.038 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -12.897 -3.342 -0.001 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -13.165 -2.280 1.402 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -13.669 0.270 -0.252 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -12.612 0.214 1.179 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -11.977 0.810 -0.373 1.00 0.00 H new ATOM 244 N CYS A 78 -7.705 -0.824 0.864 1.00 0.00 N ATOM 245 CA CYS A 78 -6.401 -1.276 1.332 1.00 0.00 C ATOM 246 C CYS A 78 -6.482 -2.701 1.873 1.00 0.00 C ATOM 247 O CYS A 78 -7.570 -3.225 2.110 1.00 0.00 O ATOM 248 CB CYS A 78 -5.871 -0.337 2.417 1.00 0.00 C ATOM 249 SG CYS A 78 -4.105 -0.564 2.799 1.00 0.00 S ATOM 0 H CYS A 78 -8.082 -0.026 1.375 1.00 0.00 H new ATOM 0 HA CYS A 78 -5.715 -1.265 0.485 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -6.034 0.694 2.102 1.00 0.00 H new ATOM 0 HB3 CYS A 78 -6.451 -0.487 3.328 1.00 0.00 H new ATOM 0 HG CYS A 78 -3.465 0.543 2.565 1.00 0.00 H new ATOM 254 N ALA A 79 -5.322 -3.322 2.065 1.00 0.00 N ATOM 255 CA ALA A 79 -5.261 -4.684 2.579 1.00 0.00 C ATOM 256 C ALA A 79 -4.566 -4.728 3.936 1.00 0.00 C ATOM 257 O ALA A 79 -4.938 -5.511 4.810 1.00 0.00 O ATOM 258 CB ALA A 79 -4.547 -5.591 1.588 1.00 0.00 C ATOM 0 H ALA A 79 -4.412 -2.903 1.872 1.00 0.00 H new ATOM 0 HA ALA A 79 -6.282 -5.042 2.711 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -4.509 -6.605 1.985 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -5.087 -5.592 0.641 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -3.533 -5.226 1.426 1.00 0.00 H new ATOM 264 N VAL A 80 -3.555 -3.882 4.105 1.00 0.00 N ATOM 265 CA VAL A 80 -2.808 -3.824 5.356 1.00 0.00 C ATOM 266 C VAL A 80 -3.680 -3.304 6.493 1.00 0.00 C ATOM 267 O VAL A 80 -3.787 -3.933 7.546 1.00 0.00 O ATOM 268 CB VAL A 80 -1.564 -2.925 5.225 1.00 0.00 C ATOM 269 CG1 VAL A 80 -0.828 -2.836 6.554 1.00 0.00 C ATOM 270 CG2 VAL A 80 -0.644 -3.446 4.131 1.00 0.00 C ATOM 0 H VAL A 80 -3.234 -3.227 3.392 1.00 0.00 H new ATOM 0 HA VAL A 80 -2.490 -4.842 5.583 1.00 0.00 H new ATOM 0 HB VAL A 80 -1.889 -1.922 4.948 1.00 0.00 H new ATOM 0 HG11 VAL A 80 0.048 -2.197 6.443 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -1.491 -2.415 7.310 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -0.513 -3.833 6.863 1.00 0.00 H new ATOM 0 HG21 VAL A 80 0.230 -2.799 4.052 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -0.325 -4.459 4.376 1.00 0.00 H new ATOM 0 HG23 VAL A 80 -1.177 -3.454 3.180 1.00 0.00 H new ATOM 280 N CYS A 81 -4.303 -2.150 6.274 1.00 0.00 N ATOM 281 CA CYS A 81 -5.166 -1.544 7.280 1.00 0.00 C ATOM 282 C CYS A 81 -6.633 -1.850 6.993 1.00 0.00 C ATOM 283 O CYS A 81 -7.472 -1.829 7.895 1.00 0.00 O ATOM 284 CB CYS A 81 -4.948 -0.030 7.323 1.00 0.00 C ATOM 285 SG CYS A 81 -5.626 0.860 5.886 1.00 0.00 S ATOM 0 H CYS A 81 -4.226 -1.616 5.408 1.00 0.00 H new ATOM 0 HA CYS A 81 -4.907 -1.969 8.250 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -5.404 0.366 8.230 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -3.879 0.171 7.390 1.00 0.00 H new ATOM 0 HG CYS A 81 -5.061 0.424 4.799 1.00 0.00 H new ATOM 290 N LEU A 82 -6.937 -2.134 5.731 1.00 0.00 N ATOM 291 CA LEU A 82 -8.303 -2.445 5.324 1.00 0.00 C ATOM 292 C LEU A 82 -9.229 -1.259 5.575 1.00 0.00 C ATOM 293 O LEU A 82 -10.274 -1.400 6.209 1.00 0.00 O ATOM 294 CB LEU A 82 -8.813 -3.674 6.078 1.00 0.00 C ATOM 295 CG LEU A 82 -7.928 -4.919 6.010 1.00 0.00 C ATOM 296 CD1 LEU A 82 -8.293 -5.894 7.118 1.00 0.00 C ATOM 297 CD2 LEU A 82 -8.049 -5.586 4.648 1.00 0.00 C ATOM 0 H LEU A 82 -6.256 -2.155 4.972 1.00 0.00 H new ATOM 0 HA LEU A 82 -8.298 -2.658 4.255 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -8.945 -3.404 7.126 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -9.798 -3.931 5.689 1.00 0.00 H new ATOM 0 HG LEU A 82 -6.891 -4.613 6.151 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -7.653 -6.774 7.054 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -8.153 -5.413 8.086 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -9.335 -6.195 7.009 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -7.412 -6.470 4.618 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -9.085 -5.879 4.477 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -7.737 -4.887 3.872 1.00 0.00 H new ATOM 309 N GLU A 83 -8.838 -0.092 5.071 1.00 0.00 N ATOM 310 CA GLU A 83 -9.635 1.117 5.240 1.00 0.00 C ATOM 311 C GLU A 83 -9.758 1.877 3.922 1.00 0.00 C ATOM 312 O GLU A 83 -8.765 2.106 3.231 1.00 0.00 O ATOM 313 CB GLU A 83 -9.012 2.020 6.306 1.00 0.00 C ATOM 314 CG GLU A 83 -9.306 1.575 7.729 1.00 0.00 C ATOM 315 CD GLU A 83 -10.764 1.756 8.107 1.00 0.00 C ATOM 316 OE1 GLU A 83 -11.122 2.857 8.575 1.00 0.00 O ATOM 317 OE2 GLU A 83 -11.545 0.798 7.935 1.00 0.00 O ATOM 0 H GLU A 83 -7.975 0.041 4.543 1.00 0.00 H new ATOM 0 HA GLU A 83 -10.633 0.821 5.563 1.00 0.00 H new ATOM 0 HB2 GLU A 83 -7.932 2.049 6.159 1.00 0.00 H new ATOM 0 HB3 GLU A 83 -9.380 3.037 6.169 1.00 0.00 H new ATOM 0 HG2 GLU A 83 -9.033 0.526 7.841 1.00 0.00 H new ATOM 0 HG3 GLU A 83 -8.682 2.143 8.420 1.00 0.00 H new ATOM 324 N ASP A 84 -10.982 2.263 3.581 1.00 0.00 N ATOM 325 CA ASP A 84 -11.235 2.998 2.347 1.00 0.00 C ATOM 326 C ASP A 84 -10.086 3.953 2.037 1.00 0.00 C ATOM 327 O ASP A 84 -9.473 4.517 2.943 1.00 0.00 O ATOM 328 CB ASP A 84 -12.548 3.776 2.451 1.00 0.00 C ATOM 329 CG ASP A 84 -13.759 2.865 2.494 1.00 0.00 C ATOM 330 OD1 ASP A 84 -13.754 1.910 3.298 1.00 0.00 O ATOM 331 OD2 ASP A 84 -14.711 3.107 1.723 1.00 0.00 O ATOM 0 H ASP A 84 -11.814 2.079 4.141 1.00 0.00 H new ATOM 0 HA ASP A 84 -11.313 2.277 1.534 1.00 0.00 H new ATOM 0 HB2 ASP A 84 -12.530 4.395 3.348 1.00 0.00 H new ATOM 0 HB3 ASP A 84 -12.635 4.451 1.600 1.00 0.00 H new ATOM 336 N PHE A 85 -9.800 4.127 0.751 1.00 0.00 N ATOM 337 CA PHE A 85 -8.723 5.012 0.321 1.00 0.00 C ATOM 338 C PHE A 85 -9.218 6.450 0.197 1.00 0.00 C ATOM 339 O PHE A 85 -10.385 6.693 -0.110 1.00 0.00 O ATOM 340 CB PHE A 85 -8.150 4.541 -1.017 1.00 0.00 C ATOM 341 CG PHE A 85 -7.155 3.424 -0.883 1.00 0.00 C ATOM 342 CD1 PHE A 85 -6.002 3.592 -0.134 1.00 0.00 C ATOM 343 CD2 PHE A 85 -7.374 2.205 -1.506 1.00 0.00 C ATOM 344 CE1 PHE A 85 -5.084 2.565 -0.008 1.00 0.00 C ATOM 345 CE2 PHE A 85 -6.460 1.175 -1.383 1.00 0.00 C ATOM 346 CZ PHE A 85 -5.313 1.356 -0.635 1.00 0.00 C ATOM 0 H PHE A 85 -10.298 3.667 -0.011 1.00 0.00 H new ATOM 0 HA PHE A 85 -7.937 4.980 1.076 1.00 0.00 H new ATOM 0 HB2 PHE A 85 -8.968 4.213 -1.658 1.00 0.00 H new ATOM 0 HB3 PHE A 85 -7.672 5.384 -1.516 1.00 0.00 H new ATOM 0 HD1 PHE A 85 -5.818 4.536 0.357 1.00 0.00 H new ATOM 0 HD2 PHE A 85 -8.268 2.058 -2.094 1.00 0.00 H new ATOM 0 HE1 PHE A 85 -4.189 2.708 0.580 1.00 0.00 H new ATOM 0 HE2 PHE A 85 -6.643 0.229 -1.872 1.00 0.00 H new ATOM 0 HZ PHE A 85 -4.596 0.553 -0.541 1.00 0.00 H new ATOM 356 N LYS A 86 -8.322 7.401 0.439 1.00 0.00 N ATOM 357 CA LYS A 86 -8.664 8.816 0.354 1.00 0.00 C ATOM 358 C LYS A 86 -7.594 9.590 -0.408 1.00 0.00 C ATOM 359 O LYS A 86 -6.406 9.268 -0.358 1.00 0.00 O ATOM 360 CB LYS A 86 -8.834 9.405 1.756 1.00 0.00 C ATOM 361 CG LYS A 86 -9.884 8.694 2.592 1.00 0.00 C ATOM 362 CD LYS A 86 -10.189 9.455 3.871 1.00 0.00 C ATOM 363 CE LYS A 86 -9.156 9.167 4.950 1.00 0.00 C ATOM 364 NZ LYS A 86 -9.527 7.979 5.769 1.00 0.00 N ATOM 0 H LYS A 86 -7.352 7.217 0.696 1.00 0.00 H new ATOM 0 HA LYS A 86 -9.606 8.905 -0.188 1.00 0.00 H new ATOM 0 HB2 LYS A 86 -7.877 9.363 2.277 1.00 0.00 H new ATOM 0 HB3 LYS A 86 -9.103 10.458 1.668 1.00 0.00 H new ATOM 0 HG2 LYS A 86 -10.798 8.580 2.009 1.00 0.00 H new ATOM 0 HG3 LYS A 86 -9.536 7.691 2.839 1.00 0.00 H new ATOM 0 HD2 LYS A 86 -10.211 10.525 3.663 1.00 0.00 H new ATOM 0 HD3 LYS A 86 -11.180 9.180 4.232 1.00 0.00 H new ATOM 0 HE2 LYS A 86 -8.184 9.000 4.487 1.00 0.00 H new ATOM 0 HE3 LYS A 86 -9.055 10.038 5.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 -8.799 7.815 6.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 -10.443 8.149 6.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 -9.599 7.143 5.155 1.00 0.00 H new ATOM 378 N PRO A 87 -8.020 10.637 -1.130 1.00 0.00 N ATOM 379 CA PRO A 87 -7.113 11.480 -1.915 1.00 0.00 C ATOM 380 C PRO A 87 -6.207 12.332 -1.034 1.00 0.00 C ATOM 381 O PRO A 87 -5.028 12.518 -1.336 1.00 0.00 O ATOM 382 CB PRO A 87 -8.064 12.368 -2.722 1.00 0.00 C ATOM 383 CG PRO A 87 -9.315 12.416 -1.915 1.00 0.00 C ATOM 384 CD PRO A 87 -9.421 11.078 -1.236 1.00 0.00 C ATOM 0 HA PRO A 87 -6.436 10.888 -2.530 1.00 0.00 H new ATOM 0 HB2 PRO A 87 -7.648 13.365 -2.866 1.00 0.00 H new ATOM 0 HB3 PRO A 87 -8.248 11.953 -3.713 1.00 0.00 H new ATOM 0 HG2 PRO A 87 -9.277 13.223 -1.183 1.00 0.00 H new ATOM 0 HG3 PRO A 87 -10.182 12.602 -2.549 1.00 0.00 H new ATOM 0 HD2 PRO A 87 -9.891 11.161 -0.256 1.00 0.00 H new ATOM 0 HD3 PRO A 87 -10.020 10.378 -1.819 1.00 0.00 H new ATOM 392 N ARG A 88 -6.764 12.848 0.057 1.00 0.00 N ATOM 393 CA ARG A 88 -6.006 13.682 0.982 1.00 0.00 C ATOM 394 C ARG A 88 -4.662 13.040 1.315 1.00 0.00 C ATOM 395 O ARG A 88 -3.648 13.727 1.436 1.00 0.00 O ATOM 396 CB ARG A 88 -6.805 13.914 2.265 1.00 0.00 C ATOM 397 CG ARG A 88 -7.814 15.045 2.158 1.00 0.00 C ATOM 398 CD ARG A 88 -7.183 16.388 2.490 1.00 0.00 C ATOM 399 NE ARG A 88 -6.505 16.975 1.338 1.00 0.00 N ATOM 400 CZ ARG A 88 -5.656 17.992 1.424 1.00 0.00 C ATOM 401 NH1 ARG A 88 -5.382 18.534 2.603 1.00 0.00 N ATOM 402 NH2 ARG A 88 -5.078 18.471 0.329 1.00 0.00 N ATOM 0 H ARG A 88 -7.738 12.703 0.322 1.00 0.00 H new ATOM 0 HA ARG A 88 -5.821 14.642 0.499 1.00 0.00 H new ATOM 0 HB2 ARG A 88 -7.329 12.995 2.528 1.00 0.00 H new ATOM 0 HB3 ARG A 88 -6.114 14.131 3.079 1.00 0.00 H new ATOM 0 HG2 ARG A 88 -8.224 15.074 1.148 1.00 0.00 H new ATOM 0 HG3 ARG A 88 -8.647 14.856 2.835 1.00 0.00 H new ATOM 0 HD2 ARG A 88 -7.954 17.073 2.844 1.00 0.00 H new ATOM 0 HD3 ARG A 88 -6.470 16.262 3.305 1.00 0.00 H new ATOM 0 HE ARG A 88 -6.694 16.582 0.416 1.00 0.00 H new ATOM 0 HH11 ARG A 88 -5.824 18.170 3.447 1.00 0.00 H new ATOM 0 HH12 ARG A 88 -4.729 19.315 2.666 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -5.286 18.058 -0.580 1.00 0.00 H new ATOM 0 HH22 ARG A 88 -4.426 19.252 0.397 1.00 0.00 H new ATOM 416 N ASP A 89 -4.664 11.720 1.464 1.00 0.00 N ATOM 417 CA ASP A 89 -3.445 10.985 1.783 1.00 0.00 C ATOM 418 C ASP A 89 -2.844 10.358 0.529 1.00 0.00 C ATOM 419 O ASP A 89 -3.514 9.615 -0.187 1.00 0.00 O ATOM 420 CB ASP A 89 -3.736 9.900 2.821 1.00 0.00 C ATOM 421 CG ASP A 89 -3.913 10.466 4.216 1.00 0.00 C ATOM 422 OD1 ASP A 89 -2.893 10.680 4.903 1.00 0.00 O ATOM 423 OD2 ASP A 89 -5.073 10.694 4.621 1.00 0.00 O ATOM 0 H ASP A 89 -5.496 11.137 1.369 1.00 0.00 H new ATOM 0 HA ASP A 89 -2.723 11.689 2.197 1.00 0.00 H new ATOM 0 HB2 ASP A 89 -4.638 9.360 2.534 1.00 0.00 H new ATOM 0 HB3 ASP A 89 -2.920 9.178 2.826 1.00 0.00 H new ATOM 428 N GLU A 90 -1.577 10.666 0.269 1.00 0.00 N ATOM 429 CA GLU A 90 -0.887 10.134 -0.901 1.00 0.00 C ATOM 430 C GLU A 90 -1.179 8.646 -1.074 1.00 0.00 C ATOM 431 O GLU A 90 -1.525 7.953 -0.116 1.00 0.00 O ATOM 432 CB GLU A 90 0.621 10.358 -0.776 1.00 0.00 C ATOM 433 CG GLU A 90 1.048 11.791 -1.044 1.00 0.00 C ATOM 434 CD GLU A 90 0.249 12.798 -0.240 1.00 0.00 C ATOM 435 OE1 GLU A 90 0.419 12.841 0.996 1.00 0.00 O ATOM 436 OE2 GLU A 90 -0.548 13.544 -0.848 1.00 0.00 O ATOM 0 H GLU A 90 -1.008 11.280 0.852 1.00 0.00 H new ATOM 0 HA GLU A 90 -1.254 10.663 -1.780 1.00 0.00 H new ATOM 0 HB2 GLU A 90 0.940 10.074 0.227 1.00 0.00 H new ATOM 0 HB3 GLU A 90 1.137 9.698 -1.473 1.00 0.00 H new ATOM 0 HG2 GLU A 90 2.106 11.901 -0.808 1.00 0.00 H new ATOM 0 HG3 GLU A 90 0.934 12.007 -2.106 1.00 0.00 H new ATOM 443 N LEU A 91 -1.038 8.161 -2.303 1.00 0.00 N ATOM 444 CA LEU A 91 -1.286 6.756 -2.604 1.00 0.00 C ATOM 445 C LEU A 91 -0.199 6.194 -3.515 1.00 0.00 C ATOM 446 O LEU A 91 -0.023 6.651 -4.644 1.00 0.00 O ATOM 447 CB LEU A 91 -2.656 6.589 -3.264 1.00 0.00 C ATOM 448 CG LEU A 91 -3.865 6.951 -2.400 1.00 0.00 C ATOM 449 CD1 LEU A 91 -5.141 6.916 -3.226 1.00 0.00 C ATOM 450 CD2 LEU A 91 -3.971 6.008 -1.210 1.00 0.00 C ATOM 0 H LEU A 91 -0.753 8.720 -3.107 1.00 0.00 H new ATOM 0 HA LEU A 91 -1.271 6.201 -1.666 1.00 0.00 H new ATOM 0 HB2 LEU A 91 -2.681 7.203 -4.164 1.00 0.00 H new ATOM 0 HB3 LEU A 91 -2.760 5.552 -3.583 1.00 0.00 H new ATOM 0 HG LEU A 91 -3.728 7.965 -2.024 1.00 0.00 H new ATOM 0 HD11 LEU A 91 -5.990 7.176 -2.594 1.00 0.00 H new ATOM 0 HD12 LEU A 91 -5.064 7.632 -4.044 1.00 0.00 H new ATOM 0 HD13 LEU A 91 -5.284 5.915 -3.632 1.00 0.00 H new ATOM 0 HD21 LEU A 91 -4.837 6.280 -0.606 1.00 0.00 H new ATOM 0 HD22 LEU A 91 -4.084 4.984 -1.566 1.00 0.00 H new ATOM 0 HD23 LEU A 91 -3.068 6.084 -0.604 1.00 0.00 H new ATOM 462 N GLY A 92 0.527 5.197 -3.017 1.00 0.00 N ATOM 463 CA GLY A 92 1.586 4.587 -3.800 1.00 0.00 C ATOM 464 C GLY A 92 1.099 3.401 -4.608 1.00 0.00 C ATOM 465 O GLY A 92 0.758 2.358 -4.048 1.00 0.00 O ATOM 0 H GLY A 92 0.400 4.801 -2.085 1.00 0.00 H new ATOM 0 HA2 GLY A 92 2.011 5.332 -4.473 1.00 0.00 H new ATOM 0 HA3 GLY A 92 2.387 4.265 -3.134 1.00 0.00 H new ATOM 469 N ILE A 93 1.066 3.559 -5.927 1.00 0.00 N ATOM 470 CA ILE A 93 0.617 2.492 -6.812 1.00 0.00 C ATOM 471 C ILE A 93 1.771 1.569 -7.190 1.00 0.00 C ATOM 472 O ILE A 93 2.769 2.009 -7.762 1.00 0.00 O ATOM 473 CB ILE A 93 -0.016 3.056 -8.098 1.00 0.00 C ATOM 474 CG1 ILE A 93 -1.299 3.821 -7.768 1.00 0.00 C ATOM 475 CG2 ILE A 93 -0.301 1.934 -9.085 1.00 0.00 C ATOM 476 CD1 ILE A 93 -1.070 5.287 -7.474 1.00 0.00 C ATOM 0 H ILE A 93 1.345 4.415 -6.406 1.00 0.00 H new ATOM 0 HA ILE A 93 -0.136 1.924 -6.265 1.00 0.00 H new ATOM 0 HB ILE A 93 0.689 3.748 -8.559 1.00 0.00 H new ATOM 0 HG12 ILE A 93 -1.992 3.731 -8.605 1.00 0.00 H new ATOM 0 HG13 ILE A 93 -1.778 3.356 -6.906 1.00 0.00 H new ATOM 0 HG21 ILE A 93 -0.748 2.349 -9.988 1.00 0.00 H new ATOM 0 HG22 ILE A 93 0.630 1.429 -9.340 1.00 0.00 H new ATOM 0 HG23 ILE A 93 -0.990 1.219 -8.635 1.00 0.00 H new ATOM 0 HD11 ILE A 93 -2.023 5.766 -7.249 1.00 0.00 H new ATOM 0 HD12 ILE A 93 -0.402 5.386 -6.618 1.00 0.00 H new ATOM 0 HD13 ILE A 93 -0.620 5.766 -8.343 1.00 0.00 H new ATOM 488 N CYS A 94 1.627 0.288 -6.868 1.00 0.00 N ATOM 489 CA CYS A 94 2.657 -0.698 -7.174 1.00 0.00 C ATOM 490 C CYS A 94 2.585 -1.122 -8.637 1.00 0.00 C ATOM 491 O CYS A 94 1.552 -1.000 -9.295 1.00 0.00 O ATOM 492 CB CYS A 94 2.507 -1.921 -6.268 1.00 0.00 C ATOM 493 SG CYS A 94 3.137 -1.678 -4.591 1.00 0.00 S ATOM 0 H CYS A 94 0.807 -0.092 -6.395 1.00 0.00 H new ATOM 0 HA CYS A 94 3.629 -0.239 -6.995 1.00 0.00 H new ATOM 0 HB2 CYS A 94 1.453 -2.192 -6.213 1.00 0.00 H new ATOM 0 HB3 CYS A 94 3.029 -2.763 -6.722 1.00 0.00 H new ATOM 0 HG CYS A 94 2.964 -2.766 -3.900 1.00 0.00 H new ATOM 499 N PRO A 95 3.710 -1.632 -9.162 1.00 0.00 N ATOM 500 CA PRO A 95 3.800 -2.084 -10.553 1.00 0.00 C ATOM 501 C PRO A 95 2.992 -3.352 -10.805 1.00 0.00 C ATOM 502 O PRO A 95 3.009 -3.903 -11.906 1.00 0.00 O ATOM 503 CB PRO A 95 5.295 -2.357 -10.741 1.00 0.00 C ATOM 504 CG PRO A 95 5.801 -2.651 -9.371 1.00 0.00 C ATOM 505 CD PRO A 95 4.979 -1.807 -8.436 1.00 0.00 C ATOM 0 HA PRO A 95 3.396 -1.347 -11.247 1.00 0.00 H new ATOM 0 HB2 PRO A 95 5.462 -3.198 -11.414 1.00 0.00 H new ATOM 0 HB3 PRO A 95 5.803 -1.496 -11.175 1.00 0.00 H new ATOM 0 HG2 PRO A 95 5.696 -3.710 -9.135 1.00 0.00 H new ATOM 0 HG3 PRO A 95 6.860 -2.409 -9.286 1.00 0.00 H new ATOM 0 HD2 PRO A 95 4.828 -2.301 -7.476 1.00 0.00 H new ATOM 0 HD3 PRO A 95 5.460 -0.851 -8.230 1.00 0.00 H new ATOM 513 N CYS A 96 2.283 -3.810 -9.779 1.00 0.00 N ATOM 514 CA CYS A 96 1.467 -5.013 -9.888 1.00 0.00 C ATOM 515 C CYS A 96 -0.019 -4.668 -9.844 1.00 0.00 C ATOM 516 O CYS A 96 -0.834 -5.445 -9.345 1.00 0.00 O ATOM 517 CB CYS A 96 1.809 -5.990 -8.762 1.00 0.00 C ATOM 518 SG CYS A 96 1.580 -5.306 -7.089 1.00 0.00 S ATOM 0 H CYS A 96 2.257 -3.365 -8.861 1.00 0.00 H new ATOM 0 HA CYS A 96 1.684 -5.484 -10.847 1.00 0.00 H new ATOM 0 HB2 CYS A 96 1.189 -6.880 -8.867 1.00 0.00 H new ATOM 0 HB3 CYS A 96 2.845 -6.308 -8.874 1.00 0.00 H new ATOM 0 HG CYS A 96 1.232 -6.258 -6.275 1.00 0.00 H new ATOM 523 N LYS A 97 -0.365 -3.498 -10.369 1.00 0.00 N ATOM 524 CA LYS A 97 -1.752 -3.049 -10.392 1.00 0.00 C ATOM 525 C LYS A 97 -2.369 -3.118 -8.999 1.00 0.00 C ATOM 526 O LYS A 97 -3.479 -3.622 -8.825 1.00 0.00 O ATOM 527 CB LYS A 97 -2.569 -3.902 -11.366 1.00 0.00 C ATOM 528 CG LYS A 97 -2.125 -3.767 -12.812 1.00 0.00 C ATOM 529 CD LYS A 97 -2.471 -2.400 -13.377 1.00 0.00 C ATOM 530 CE LYS A 97 -1.611 -2.062 -14.586 1.00 0.00 C ATOM 531 NZ LYS A 97 -2.231 -2.531 -15.856 1.00 0.00 N ATOM 0 H LYS A 97 0.297 -2.843 -10.785 1.00 0.00 H new ATOM 0 HA LYS A 97 -1.767 -2.011 -10.726 1.00 0.00 H new ATOM 0 HB2 LYS A 97 -2.497 -4.948 -11.069 1.00 0.00 H new ATOM 0 HB3 LYS A 97 -3.619 -3.621 -11.289 1.00 0.00 H new ATOM 0 HG2 LYS A 97 -1.049 -3.928 -12.880 1.00 0.00 H new ATOM 0 HG3 LYS A 97 -2.601 -4.541 -13.413 1.00 0.00 H new ATOM 0 HD2 LYS A 97 -3.523 -2.378 -13.660 1.00 0.00 H new ATOM 0 HD3 LYS A 97 -2.332 -1.641 -12.607 1.00 0.00 H new ATOM 0 HE2 LYS A 97 -1.458 -0.984 -14.633 1.00 0.00 H new ATOM 0 HE3 LYS A 97 -0.628 -2.519 -14.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 -1.615 -2.282 -16.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 -2.354 -3.563 -15.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 -3.158 -2.076 -15.978 1.00 0.00 H new ATOM 545 N HIS A 98 -1.644 -2.606 -8.009 1.00 0.00 N ATOM 546 CA HIS A 98 -2.122 -2.607 -6.631 1.00 0.00 C ATOM 547 C HIS A 98 -1.650 -1.360 -5.891 1.00 0.00 C ATOM 548 O HIS A 98 -0.450 -1.115 -5.770 1.00 0.00 O ATOM 549 CB HIS A 98 -1.638 -3.861 -5.903 1.00 0.00 C ATOM 550 CG HIS A 98 -2.383 -5.102 -6.285 1.00 0.00 C ATOM 551 ND1 HIS A 98 -1.759 -6.300 -6.560 1.00 0.00 N ATOM 552 CD2 HIS A 98 -3.710 -5.327 -6.437 1.00 0.00 C ATOM 553 CE1 HIS A 98 -2.669 -7.208 -6.866 1.00 0.00 C ATOM 554 NE2 HIS A 98 -3.861 -6.643 -6.798 1.00 0.00 N ATOM 0 H HIS A 98 -0.723 -2.185 -8.136 1.00 0.00 H new ATOM 0 HA HIS A 98 -3.212 -2.605 -6.650 1.00 0.00 H new ATOM 0 HB2 HIS A 98 -0.578 -4.005 -6.111 1.00 0.00 H new ATOM 0 HB3 HIS A 98 -1.734 -3.706 -4.828 1.00 0.00 H new ATOM 0 HD1 HIS A 98 -0.752 -6.461 -6.532 1.00 0.00 H new ATOM 0 HD2 HIS A 98 -4.502 -4.606 -6.300 1.00 0.00 H new ATOM 0 HE1 HIS A 98 -2.472 -8.237 -7.127 1.00 0.00 H new ATOM 562 N ALA A 99 -2.601 -0.573 -5.399 1.00 0.00 N ATOM 563 CA ALA A 99 -2.282 0.648 -4.671 1.00 0.00 C ATOM 564 C ALA A 99 -2.392 0.433 -3.165 1.00 0.00 C ATOM 565 O ALA A 99 -3.180 -0.390 -2.701 1.00 0.00 O ATOM 566 CB ALA A 99 -3.198 1.781 -5.112 1.00 0.00 C ATOM 0 H ALA A 99 -3.599 -0.760 -5.492 1.00 0.00 H new ATOM 0 HA ALA A 99 -1.251 0.919 -4.900 1.00 0.00 H new ATOM 0 HB1 ALA A 99 -2.948 2.687 -4.560 1.00 0.00 H new ATOM 0 HB2 ALA A 99 -3.068 1.959 -6.179 1.00 0.00 H new ATOM 0 HB3 ALA A 99 -4.235 1.509 -4.913 1.00 0.00 H new ATOM 572 N PHE A 100 -1.595 1.179 -2.406 1.00 0.00 N ATOM 573 CA PHE A 100 -1.601 1.068 -0.952 1.00 0.00 C ATOM 574 C PHE A 100 -1.228 2.398 -0.304 1.00 0.00 C ATOM 575 O PHE A 100 -0.717 3.303 -0.966 1.00 0.00 O ATOM 576 CB PHE A 100 -0.631 -0.024 -0.498 1.00 0.00 C ATOM 577 CG PHE A 100 -1.013 -1.398 -0.967 1.00 0.00 C ATOM 578 CD1 PHE A 100 -1.984 -2.128 -0.298 1.00 0.00 C ATOM 579 CD2 PHE A 100 -0.402 -1.962 -2.075 1.00 0.00 C ATOM 580 CE1 PHE A 100 -2.338 -3.393 -0.727 1.00 0.00 C ATOM 581 CE2 PHE A 100 -0.753 -3.226 -2.509 1.00 0.00 C ATOM 582 CZ PHE A 100 -1.721 -3.943 -1.833 1.00 0.00 C ATOM 0 H PHE A 100 -0.937 1.866 -2.774 1.00 0.00 H new ATOM 0 HA PHE A 100 -2.610 0.801 -0.637 1.00 0.00 H new ATOM 0 HB2 PHE A 100 0.367 0.212 -0.866 1.00 0.00 H new ATOM 0 HB3 PHE A 100 -0.578 -0.022 0.591 1.00 0.00 H new ATOM 0 HD1 PHE A 100 -2.469 -1.703 0.568 1.00 0.00 H new ATOM 0 HD2 PHE A 100 0.358 -1.407 -2.606 1.00 0.00 H new ATOM 0 HE1 PHE A 100 -3.096 -3.951 -0.198 1.00 0.00 H new ATOM 0 HE2 PHE A 100 -0.271 -3.653 -3.376 1.00 0.00 H new ATOM 0 HZ PHE A 100 -1.995 -4.932 -2.169 1.00 0.00 H new ATOM 592 N HIS A 101 -1.486 2.510 0.995 1.00 0.00 N ATOM 593 CA HIS A 101 -1.178 3.729 1.734 1.00 0.00 C ATOM 594 C HIS A 101 0.328 3.878 1.932 1.00 0.00 C ATOM 595 O HIS A 101 0.990 2.969 2.434 1.00 0.00 O ATOM 596 CB HIS A 101 -1.884 3.722 3.090 1.00 0.00 C ATOM 597 CG HIS A 101 -3.366 3.913 2.994 1.00 0.00 C ATOM 598 ND1 HIS A 101 -4.276 2.976 3.436 1.00 0.00 N ATOM 599 CD2 HIS A 101 -4.097 4.942 2.504 1.00 0.00 C ATOM 600 CE1 HIS A 101 -5.502 3.419 3.221 1.00 0.00 C ATOM 601 NE2 HIS A 101 -5.421 4.611 2.657 1.00 0.00 N ATOM 0 H HIS A 101 -1.908 1.771 1.558 1.00 0.00 H new ATOM 0 HA HIS A 101 -1.536 4.578 1.151 1.00 0.00 H new ATOM 0 HB2 HIS A 101 -1.680 2.776 3.592 1.00 0.00 H new ATOM 0 HB3 HIS A 101 -1.464 4.511 3.713 1.00 0.00 H new ATOM 0 HD2 HIS A 101 -3.711 5.854 2.073 1.00 0.00 H new ATOM 0 HE1 HIS A 101 -6.415 2.896 3.465 1.00 0.00 H new ATOM 0 HE2 HIS A 101 -6.213 5.191 2.380 1.00 0.00 H new ATOM 609 N ARG A 102 0.862 5.028 1.535 1.00 0.00 N ATOM 610 CA ARG A 102 2.289 5.294 1.667 1.00 0.00 C ATOM 611 C ARG A 102 2.835 4.698 2.961 1.00 0.00 C ATOM 612 O ARG A 102 3.948 4.173 2.994 1.00 0.00 O ATOM 613 CB ARG A 102 2.554 6.801 1.635 1.00 0.00 C ATOM 614 CG ARG A 102 2.375 7.421 0.259 1.00 0.00 C ATOM 615 CD ARG A 102 3.673 7.404 -0.532 1.00 0.00 C ATOM 616 NE ARG A 102 3.844 6.160 -1.278 1.00 0.00 N ATOM 617 CZ ARG A 102 4.704 6.016 -2.280 1.00 0.00 C ATOM 618 NH1 ARG A 102 5.467 7.033 -2.655 1.00 0.00 N ATOM 619 NH2 ARG A 102 4.801 4.852 -2.910 1.00 0.00 N ATOM 0 H ARG A 102 0.328 5.791 1.119 1.00 0.00 H new ATOM 0 HA ARG A 102 2.800 4.824 0.827 1.00 0.00 H new ATOM 0 HB2 ARG A 102 1.882 7.295 2.337 1.00 0.00 H new ATOM 0 HB3 ARG A 102 3.570 6.990 1.980 1.00 0.00 H new ATOM 0 HG2 ARG A 102 1.606 6.877 -0.289 1.00 0.00 H new ATOM 0 HG3 ARG A 102 2.025 8.448 0.364 1.00 0.00 H new ATOM 0 HD2 ARG A 102 3.687 8.246 -1.224 1.00 0.00 H new ATOM 0 HD3 ARG A 102 4.514 7.537 0.149 1.00 0.00 H new ATOM 0 HE ARG A 102 3.272 5.358 -1.015 1.00 0.00 H new ATOM 0 HH11 ARG A 102 5.395 7.929 -2.174 1.00 0.00 H new ATOM 0 HH12 ARG A 102 6.126 6.919 -3.425 1.00 0.00 H new ATOM 0 HH21 ARG A 102 4.215 4.067 -2.625 1.00 0.00 H new ATOM 0 HH22 ARG A 102 5.462 4.742 -3.679 1.00 0.00 H new ATOM 633 N LYS A 103 2.045 4.784 4.026 1.00 0.00 N ATOM 634 CA LYS A 103 2.448 4.253 5.323 1.00 0.00 C ATOM 635 C LYS A 103 2.294 2.736 5.361 1.00 0.00 C ATOM 636 O LYS A 103 3.261 2.010 5.594 1.00 0.00 O ATOM 637 CB LYS A 103 1.615 4.889 6.438 1.00 0.00 C ATOM 638 CG LYS A 103 2.038 4.461 7.833 1.00 0.00 C ATOM 639 CD LYS A 103 3.177 5.318 8.358 1.00 0.00 C ATOM 640 CE LYS A 103 3.481 5.008 9.816 1.00 0.00 C ATOM 641 NZ LYS A 103 4.615 5.825 10.332 1.00 0.00 N ATOM 0 H LYS A 103 1.121 5.217 4.016 1.00 0.00 H new ATOM 0 HA LYS A 103 3.499 4.498 5.478 1.00 0.00 H new ATOM 0 HB2 LYS A 103 1.689 5.974 6.362 1.00 0.00 H new ATOM 0 HB3 LYS A 103 0.567 4.630 6.290 1.00 0.00 H new ATOM 0 HG2 LYS A 103 1.187 4.531 8.510 1.00 0.00 H new ATOM 0 HG3 LYS A 103 2.346 3.416 7.816 1.00 0.00 H new ATOM 0 HD2 LYS A 103 4.069 5.149 7.755 1.00 0.00 H new ATOM 0 HD3 LYS A 103 2.918 6.372 8.255 1.00 0.00 H new ATOM 0 HE2 LYS A 103 2.593 5.196 10.420 1.00 0.00 H new ATOM 0 HE3 LYS A 103 3.719 3.949 9.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 4.791 5.584 11.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 5.469 5.627 9.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 4.378 6.835 10.256 1.00 0.00 H new ATOM 655 N CYS A 104 1.074 2.264 5.131 1.00 0.00 N ATOM 656 CA CYS A 104 0.793 0.833 5.139 1.00 0.00 C ATOM 657 C CYS A 104 1.888 0.060 4.408 1.00 0.00 C ATOM 658 O CYS A 104 2.518 -0.832 4.977 1.00 0.00 O ATOM 659 CB CYS A 104 -0.564 0.555 4.488 1.00 0.00 C ATOM 660 SG CYS A 104 -1.991 1.048 5.506 1.00 0.00 S ATOM 0 H CYS A 104 0.263 2.852 4.937 1.00 0.00 H new ATOM 0 HA CYS A 104 0.766 0.499 6.176 1.00 0.00 H new ATOM 0 HB2 CYS A 104 -0.612 1.081 3.535 1.00 0.00 H new ATOM 0 HB3 CYS A 104 -0.638 -0.510 4.268 1.00 0.00 H new ATOM 0 HG CYS A 104 -3.090 0.671 4.924 1.00 0.00 H new ATOM 665 N LEU A 105 2.108 0.409 3.145 1.00 0.00 N ATOM 666 CA LEU A 105 3.126 -0.251 2.336 1.00 0.00 C ATOM 667 C LEU A 105 4.451 -0.331 3.087 1.00 0.00 C ATOM 668 O LEU A 105 4.916 -1.418 3.433 1.00 0.00 O ATOM 669 CB LEU A 105 3.320 0.496 1.016 1.00 0.00 C ATOM 670 CG LEU A 105 3.861 -0.331 -0.151 1.00 0.00 C ATOM 671 CD1 LEU A 105 2.906 -1.466 -0.488 1.00 0.00 C ATOM 672 CD2 LEU A 105 4.094 0.552 -1.368 1.00 0.00 C ATOM 0 H LEU A 105 1.595 1.145 2.660 1.00 0.00 H new ATOM 0 HA LEU A 105 2.786 -1.265 2.126 1.00 0.00 H new ATOM 0 HB2 LEU A 105 2.362 0.923 0.719 1.00 0.00 H new ATOM 0 HB3 LEU A 105 4.000 1.330 1.190 1.00 0.00 H new ATOM 0 HG LEU A 105 4.816 -0.763 0.147 1.00 0.00 H new ATOM 0 HD11 LEU A 105 3.307 -2.044 -1.321 1.00 0.00 H new ATOM 0 HD12 LEU A 105 2.790 -2.114 0.381 1.00 0.00 H new ATOM 0 HD13 LEU A 105 1.936 -1.055 -0.766 1.00 0.00 H new ATOM 0 HD21 LEU A 105 4.479 -0.054 -2.189 1.00 0.00 H new ATOM 0 HD22 LEU A 105 3.153 1.014 -1.668 1.00 0.00 H new ATOM 0 HD23 LEU A 105 4.817 1.329 -1.120 1.00 0.00 H new ATOM 684 N ILE A 106 5.054 0.826 3.338 1.00 0.00 N ATOM 685 CA ILE A 106 6.324 0.887 4.052 1.00 0.00 C ATOM 686 C ILE A 106 6.358 -0.116 5.200 1.00 0.00 C ATOM 687 O ILE A 106 7.258 -0.952 5.283 1.00 0.00 O ATOM 688 CB ILE A 106 6.589 2.298 4.610 1.00 0.00 C ATOM 689 CG1 ILE A 106 6.723 3.305 3.466 1.00 0.00 C ATOM 690 CG2 ILE A 106 7.841 2.299 5.473 1.00 0.00 C ATOM 691 CD1 ILE A 106 6.482 4.737 3.890 1.00 0.00 C ATOM 0 H ILE A 106 4.684 1.734 3.058 1.00 0.00 H new ATOM 0 HA ILE A 106 7.103 0.638 3.332 1.00 0.00 H new ATOM 0 HB ILE A 106 5.743 2.592 5.231 1.00 0.00 H new ATOM 0 HG12 ILE A 106 7.722 3.225 3.037 1.00 0.00 H new ATOM 0 HG13 ILE A 106 6.016 3.044 2.678 1.00 0.00 H new ATOM 0 HG21 ILE A 106 8.015 3.303 5.860 1.00 0.00 H new ATOM 0 HG22 ILE A 106 7.710 1.607 6.305 1.00 0.00 H new ATOM 0 HG23 ILE A 106 8.696 1.988 4.873 1.00 0.00 H new ATOM 0 HD11 ILE A 106 6.594 5.395 3.028 1.00 0.00 H new ATOM 0 HD12 ILE A 106 5.473 4.833 4.292 1.00 0.00 H new ATOM 0 HD13 ILE A 106 7.205 5.016 4.656 1.00 0.00 H new ATOM 703 N LYS A 107 5.370 -0.029 6.084 1.00 0.00 N ATOM 704 CA LYS A 107 5.283 -0.930 7.227 1.00 0.00 C ATOM 705 C LYS A 107 5.367 -2.386 6.779 1.00 0.00 C ATOM 706 O LYS A 107 6.126 -3.175 7.341 1.00 0.00 O ATOM 707 CB LYS A 107 3.978 -0.695 7.990 1.00 0.00 C ATOM 708 CG LYS A 107 4.110 0.302 9.129 1.00 0.00 C ATOM 709 CD LYS A 107 2.831 1.097 9.326 1.00 0.00 C ATOM 710 CE LYS A 107 1.886 0.401 10.294 1.00 0.00 C ATOM 711 NZ LYS A 107 2.461 0.314 11.665 1.00 0.00 N ATOM 0 H LYS A 107 4.617 0.657 6.031 1.00 0.00 H new ATOM 0 HA LYS A 107 6.125 -0.722 7.887 1.00 0.00 H new ATOM 0 HB2 LYS A 107 3.219 -0.340 7.293 1.00 0.00 H new ATOM 0 HB3 LYS A 107 3.624 -1.645 8.389 1.00 0.00 H new ATOM 0 HG2 LYS A 107 4.356 -0.227 10.050 1.00 0.00 H new ATOM 0 HG3 LYS A 107 4.935 0.984 8.923 1.00 0.00 H new ATOM 0 HD2 LYS A 107 3.073 2.091 9.703 1.00 0.00 H new ATOM 0 HD3 LYS A 107 2.334 1.233 8.365 1.00 0.00 H new ATOM 0 HE2 LYS A 107 0.940 0.942 10.331 1.00 0.00 H new ATOM 0 HE3 LYS A 107 1.666 -0.602 9.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 107 1.691 0.259 12.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 107 3.056 -0.536 11.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 107 3.038 1.158 11.854 1.00 0.00 H new ATOM 725 N TRP A 108 4.584 -2.734 5.765 1.00 0.00 N ATOM 726 CA TRP A 108 4.571 -4.095 5.241 1.00 0.00 C ATOM 727 C TRP A 108 5.911 -4.445 4.601 1.00 0.00 C ATOM 728 O TRP A 108 6.333 -5.601 4.615 1.00 0.00 O ATOM 729 CB TRP A 108 3.446 -4.260 4.219 1.00 0.00 C ATOM 730 CG TRP A 108 3.408 -5.620 3.590 1.00 0.00 C ATOM 731 CD1 TRP A 108 3.955 -5.985 2.394 1.00 0.00 C ATOM 732 CD2 TRP A 108 2.789 -6.795 4.126 1.00 0.00 C ATOM 733 NE1 TRP A 108 3.714 -7.317 2.153 1.00 0.00 N ATOM 734 CE2 TRP A 108 3.001 -7.836 3.201 1.00 0.00 C ATOM 735 CE3 TRP A 108 2.079 -7.069 5.298 1.00 0.00 C ATOM 736 CZ2 TRP A 108 2.526 -9.127 3.413 1.00 0.00 C ATOM 737 CZ3 TRP A 108 1.608 -8.351 5.506 1.00 0.00 C ATOM 738 CH2 TRP A 108 1.834 -9.368 4.568 1.00 0.00 C ATOM 0 H TRP A 108 3.950 -2.093 5.289 1.00 0.00 H new ATOM 0 HA TRP A 108 4.398 -4.776 6.074 1.00 0.00 H new ATOM 0 HB2 TRP A 108 2.491 -4.067 4.707 1.00 0.00 H new ATOM 0 HB3 TRP A 108 3.562 -3.509 3.437 1.00 0.00 H new ATOM 0 HD1 TRP A 108 4.498 -5.324 1.734 1.00 0.00 H new ATOM 0 HE1 TRP A 108 4.017 -7.835 1.328 1.00 0.00 H new ATOM 0 HE3 TRP A 108 1.902 -6.293 6.028 1.00 0.00 H new ATOM 0 HZ2 TRP A 108 2.698 -9.911 2.691 1.00 0.00 H new ATOM 0 HZ3 TRP A 108 1.056 -8.574 6.407 1.00 0.00 H new ATOM 0 HH2 TRP A 108 1.455 -10.361 4.761 1.00 0.00 H new ATOM 749 N LEU A 109 6.574 -3.439 4.042 1.00 0.00 N ATOM 750 CA LEU A 109 7.867 -3.641 3.397 1.00 0.00 C ATOM 751 C LEU A 109 8.940 -3.987 4.424 1.00 0.00 C ATOM 752 O LEU A 109 9.805 -4.826 4.174 1.00 0.00 O ATOM 753 CB LEU A 109 8.273 -2.386 2.621 1.00 0.00 C ATOM 754 CG LEU A 109 7.485 -2.104 1.342 1.00 0.00 C ATOM 755 CD1 LEU A 109 7.654 -0.652 0.921 1.00 0.00 C ATOM 756 CD2 LEU A 109 7.926 -3.040 0.226 1.00 0.00 C ATOM 0 H LEU A 109 6.238 -2.476 4.022 1.00 0.00 H new ATOM 0 HA LEU A 109 7.773 -4.476 2.703 1.00 0.00 H new ATOM 0 HB2 LEU A 109 8.173 -1.526 3.283 1.00 0.00 H new ATOM 0 HB3 LEU A 109 9.329 -2.468 2.363 1.00 0.00 H new ATOM 0 HG LEU A 109 6.428 -2.283 1.542 1.00 0.00 H new ATOM 0 HD11 LEU A 109 7.086 -0.469 0.009 1.00 0.00 H new ATOM 0 HD12 LEU A 109 7.288 0.001 1.713 1.00 0.00 H new ATOM 0 HD13 LEU A 109 8.709 -0.446 0.739 1.00 0.00 H new ATOM 0 HD21 LEU A 109 7.354 -2.825 -0.677 1.00 0.00 H new ATOM 0 HD22 LEU A 109 8.988 -2.894 0.027 1.00 0.00 H new ATOM 0 HD23 LEU A 109 7.752 -4.073 0.528 1.00 0.00 H new ATOM 768 N GLU A 110 8.876 -3.336 5.582 1.00 0.00 N ATOM 769 CA GLU A 110 9.841 -3.577 6.647 1.00 0.00 C ATOM 770 C GLU A 110 9.968 -5.069 6.940 1.00 0.00 C ATOM 771 O GLU A 110 11.072 -5.612 6.991 1.00 0.00 O ATOM 772 CB GLU A 110 9.430 -2.830 7.918 1.00 0.00 C ATOM 773 CG GLU A 110 9.832 -1.365 7.920 1.00 0.00 C ATOM 774 CD GLU A 110 11.305 -1.165 8.220 1.00 0.00 C ATOM 775 OE1 GLU A 110 12.142 -1.702 7.465 1.00 0.00 O ATOM 776 OE2 GLU A 110 11.619 -0.470 9.209 1.00 0.00 O ATOM 0 H GLU A 110 8.166 -2.638 5.805 1.00 0.00 H new ATOM 0 HA GLU A 110 10.810 -3.206 6.313 1.00 0.00 H new ATOM 0 HB2 GLU A 110 8.349 -2.902 8.038 1.00 0.00 H new ATOM 0 HB3 GLU A 110 9.880 -3.323 8.780 1.00 0.00 H new ATOM 0 HG2 GLU A 110 9.600 -0.927 6.949 1.00 0.00 H new ATOM 0 HG3 GLU A 110 9.238 -0.830 8.661 1.00 0.00 H new ATOM 783 N VAL A 111 8.829 -5.727 7.132 1.00 0.00 N ATOM 784 CA VAL A 111 8.811 -7.157 7.420 1.00 0.00 C ATOM 785 C VAL A 111 9.086 -7.973 6.162 1.00 0.00 C ATOM 786 O VAL A 111 9.910 -8.888 6.172 1.00 0.00 O ATOM 787 CB VAL A 111 7.459 -7.592 8.016 1.00 0.00 C ATOM 788 CG1 VAL A 111 7.235 -6.934 9.368 1.00 0.00 C ATOM 789 CG2 VAL A 111 6.324 -7.263 7.058 1.00 0.00 C ATOM 0 H VAL A 111 7.907 -5.293 7.093 1.00 0.00 H new ATOM 0 HA VAL A 111 9.598 -7.344 8.150 1.00 0.00 H new ATOM 0 HB VAL A 111 7.477 -8.672 8.164 1.00 0.00 H new ATOM 0 HG11 VAL A 111 6.275 -7.253 9.773 1.00 0.00 H new ATOM 0 HG12 VAL A 111 8.033 -7.226 10.051 1.00 0.00 H new ATOM 0 HG13 VAL A 111 7.237 -5.850 9.250 1.00 0.00 H new ATOM 0 HG21 VAL A 111 5.376 -7.577 7.495 1.00 0.00 H new ATOM 0 HG22 VAL A 111 6.301 -6.189 6.876 1.00 0.00 H new ATOM 0 HG23 VAL A 111 6.480 -7.787 6.115 1.00 0.00 H new ATOM 799 N ARG A 112 8.391 -7.637 5.080 1.00 0.00 N ATOM 800 CA ARG A 112 8.560 -8.339 3.814 1.00 0.00 C ATOM 801 C ARG A 112 8.328 -7.399 2.635 1.00 0.00 C ATOM 802 O ARG A 112 7.328 -6.681 2.587 1.00 0.00 O ATOM 803 CB ARG A 112 7.597 -9.525 3.732 1.00 0.00 C ATOM 804 CG ARG A 112 8.135 -10.691 2.918 1.00 0.00 C ATOM 805 CD ARG A 112 7.111 -11.809 2.804 1.00 0.00 C ATOM 806 NE ARG A 112 7.705 -13.046 2.304 1.00 0.00 N ATOM 807 CZ ARG A 112 8.372 -13.903 3.071 1.00 0.00 C ATOM 808 NH1 ARG A 112 8.528 -13.658 4.364 1.00 0.00 N ATOM 809 NH2 ARG A 112 8.884 -15.008 2.543 1.00 0.00 N ATOM 0 H ARG A 112 7.705 -6.882 5.055 1.00 0.00 H new ATOM 0 HA ARG A 112 9.585 -8.707 3.766 1.00 0.00 H new ATOM 0 HB2 ARG A 112 7.372 -9.870 4.741 1.00 0.00 H new ATOM 0 HB3 ARG A 112 6.657 -9.190 3.293 1.00 0.00 H new ATOM 0 HG2 ARG A 112 8.410 -10.345 1.922 1.00 0.00 H new ATOM 0 HG3 ARG A 112 9.043 -11.074 3.384 1.00 0.00 H new ATOM 0 HD2 ARG A 112 6.663 -11.991 3.781 1.00 0.00 H new ATOM 0 HD3 ARG A 112 6.307 -11.498 2.137 1.00 0.00 H new ATOM 0 HE ARG A 112 7.603 -13.264 1.313 1.00 0.00 H new ATOM 0 HH11 ARG A 112 8.136 -12.810 4.773 1.00 0.00 H new ATOM 0 HH12 ARG A 112 9.040 -14.317 4.950 1.00 0.00 H new ATOM 0 HH21 ARG A 112 8.766 -15.200 1.548 1.00 0.00 H new ATOM 0 HH22 ARG A 112 9.396 -15.665 3.132 1.00 0.00 H new ATOM 823 N LYS A 113 9.257 -7.407 1.686 1.00 0.00 N ATOM 824 CA LYS A 113 9.155 -6.556 0.506 1.00 0.00 C ATOM 825 C LYS A 113 8.291 -7.214 -0.565 1.00 0.00 C ATOM 826 O LYS A 113 8.787 -7.604 -1.623 1.00 0.00 O ATOM 827 CB LYS A 113 10.547 -6.259 -0.056 1.00 0.00 C ATOM 828 CG LYS A 113 11.377 -5.345 0.828 1.00 0.00 C ATOM 829 CD LYS A 113 11.975 -6.099 2.004 1.00 0.00 C ATOM 830 CE LYS A 113 12.900 -5.212 2.823 1.00 0.00 C ATOM 831 NZ LYS A 113 12.166 -4.086 3.463 1.00 0.00 N ATOM 0 H LYS A 113 10.091 -7.994 1.711 1.00 0.00 H new ATOM 0 HA LYS A 113 8.684 -5.619 0.803 1.00 0.00 H new ATOM 0 HB2 LYS A 113 11.081 -7.199 -0.196 1.00 0.00 H new ATOM 0 HB3 LYS A 113 10.443 -5.802 -1.040 1.00 0.00 H new ATOM 0 HG2 LYS A 113 12.176 -4.895 0.239 1.00 0.00 H new ATOM 0 HG3 LYS A 113 10.754 -4.530 1.196 1.00 0.00 H new ATOM 0 HD2 LYS A 113 11.175 -6.477 2.640 1.00 0.00 H new ATOM 0 HD3 LYS A 113 12.528 -6.965 1.639 1.00 0.00 H new ATOM 0 HE2 LYS A 113 13.390 -5.810 3.592 1.00 0.00 H new ATOM 0 HE3 LYS A 113 13.685 -4.815 2.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 113 12.810 -3.565 4.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 113 11.806 -3.444 2.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 113 11.369 -4.461 4.016 1.00 0.00 H new ATOM 845 N VAL A 114 6.997 -7.334 -0.286 1.00 0.00 N ATOM 846 CA VAL A 114 6.065 -7.942 -1.227 1.00 0.00 C ATOM 847 C VAL A 114 4.686 -7.299 -1.128 1.00 0.00 C ATOM 848 O VAL A 114 4.390 -6.583 -0.171 1.00 0.00 O ATOM 849 CB VAL A 114 5.931 -9.457 -0.984 1.00 0.00 C ATOM 850 CG1 VAL A 114 7.300 -10.091 -0.793 1.00 0.00 C ATOM 851 CG2 VAL A 114 5.037 -9.727 0.217 1.00 0.00 C ATOM 0 H VAL A 114 6.570 -7.018 0.585 1.00 0.00 H new ATOM 0 HA VAL A 114 6.470 -7.776 -2.225 1.00 0.00 H new ATOM 0 HB VAL A 114 5.468 -9.908 -1.862 1.00 0.00 H new ATOM 0 HG11 VAL A 114 7.185 -11.161 -0.623 1.00 0.00 H new ATOM 0 HG12 VAL A 114 7.904 -9.929 -1.686 1.00 0.00 H new ATOM 0 HG13 VAL A 114 7.794 -9.638 0.067 1.00 0.00 H new ATOM 0 HG21 VAL A 114 4.954 -10.802 0.374 1.00 0.00 H new ATOM 0 HG22 VAL A 114 5.469 -9.263 1.104 1.00 0.00 H new ATOM 0 HG23 VAL A 114 4.047 -9.309 0.035 1.00 0.00 H new ATOM 861 N CYS A 115 3.846 -7.558 -2.125 1.00 0.00 N ATOM 862 CA CYS A 115 2.498 -7.004 -2.152 1.00 0.00 C ATOM 863 C CYS A 115 1.555 -7.827 -1.278 1.00 0.00 C ATOM 864 O CYS A 115 1.447 -9.046 -1.413 1.00 0.00 O ATOM 865 CB CYS A 115 1.971 -6.959 -3.587 1.00 0.00 C ATOM 866 SG CYS A 115 0.348 -6.150 -3.759 1.00 0.00 S ATOM 0 H CYS A 115 4.076 -8.148 -2.925 1.00 0.00 H new ATOM 0 HA CYS A 115 2.541 -5.989 -1.756 1.00 0.00 H new ATOM 0 HB2 CYS A 115 2.694 -6.435 -4.212 1.00 0.00 H new ATOM 0 HB3 CYS A 115 1.899 -7.978 -3.968 1.00 0.00 H new ATOM 0 HG CYS A 115 0.346 -5.035 -3.090 1.00 0.00 H new ATOM 871 N PRO A 116 0.854 -7.145 -0.360 1.00 0.00 N ATOM 872 CA PRO A 116 -0.093 -7.792 0.554 1.00 0.00 C ATOM 873 C PRO A 116 -1.340 -8.296 -0.165 1.00 0.00 C ATOM 874 O PRO A 116 -2.298 -8.739 0.469 1.00 0.00 O ATOM 875 CB PRO A 116 -0.458 -6.675 1.536 1.00 0.00 C ATOM 876 CG PRO A 116 -0.225 -5.414 0.778 1.00 0.00 C ATOM 877 CD PRO A 116 0.931 -5.691 -0.142 1.00 0.00 C ATOM 0 HA PRO A 116 0.337 -8.673 1.030 1.00 0.00 H new ATOM 0 HB2 PRO A 116 -1.495 -6.756 1.860 1.00 0.00 H new ATOM 0 HB3 PRO A 116 0.160 -6.718 2.433 1.00 0.00 H new ATOM 0 HG2 PRO A 116 -1.113 -5.128 0.214 1.00 0.00 H new ATOM 0 HG3 PRO A 116 0.003 -4.589 1.453 1.00 0.00 H new ATOM 0 HD2 PRO A 116 0.841 -5.139 -1.078 1.00 0.00 H new ATOM 0 HD3 PRO A 116 1.881 -5.402 0.308 1.00 0.00 H new ATOM 885 N LEU A 117 -1.320 -8.227 -1.492 1.00 0.00 N ATOM 886 CA LEU A 117 -2.449 -8.678 -2.298 1.00 0.00 C ATOM 887 C LEU A 117 -2.060 -9.876 -3.159 1.00 0.00 C ATOM 888 O LEU A 117 -2.556 -10.985 -2.959 1.00 0.00 O ATOM 889 CB LEU A 117 -2.954 -7.540 -3.187 1.00 0.00 C ATOM 890 CG LEU A 117 -3.986 -6.604 -2.557 1.00 0.00 C ATOM 891 CD1 LEU A 117 -4.217 -5.390 -3.443 1.00 0.00 C ATOM 892 CD2 LEU A 117 -5.294 -7.342 -2.309 1.00 0.00 C ATOM 0 H LEU A 117 -0.535 -7.863 -2.032 1.00 0.00 H new ATOM 0 HA LEU A 117 -3.247 -8.984 -1.621 1.00 0.00 H new ATOM 0 HB2 LEU A 117 -2.097 -6.944 -3.502 1.00 0.00 H new ATOM 0 HB3 LEU A 117 -3.389 -7.974 -4.087 1.00 0.00 H new ATOM 0 HG LEU A 117 -3.598 -6.260 -1.598 1.00 0.00 H new ATOM 0 HD11 LEU A 117 -4.954 -4.735 -2.978 1.00 0.00 H new ATOM 0 HD12 LEU A 117 -3.280 -4.848 -3.570 1.00 0.00 H new ATOM 0 HD13 LEU A 117 -4.583 -5.715 -4.417 1.00 0.00 H new ATOM 0 HD21 LEU A 117 -6.017 -6.661 -1.860 1.00 0.00 H new ATOM 0 HD22 LEU A 117 -5.686 -7.715 -3.255 1.00 0.00 H new ATOM 0 HD23 LEU A 117 -5.117 -8.179 -1.634 1.00 0.00 H new ATOM 904 N CYS A 118 -1.168 -9.645 -4.116 1.00 0.00 N ATOM 905 CA CYS A 118 -0.709 -10.705 -5.006 1.00 0.00 C ATOM 906 C CYS A 118 0.455 -11.472 -4.385 1.00 0.00 C ATOM 907 O CYS A 118 0.832 -12.541 -4.863 1.00 0.00 O ATOM 908 CB CYS A 118 -0.287 -10.119 -6.355 1.00 0.00 C ATOM 909 SG CYS A 118 0.960 -8.797 -6.233 1.00 0.00 S ATOM 0 H CYS A 118 -0.748 -8.733 -4.295 1.00 0.00 H new ATOM 0 HA CYS A 118 -1.536 -11.399 -5.161 1.00 0.00 H new ATOM 0 HB2 CYS A 118 0.108 -10.920 -6.980 1.00 0.00 H new ATOM 0 HB3 CYS A 118 -1.169 -9.726 -6.861 1.00 0.00 H new ATOM 0 HG CYS A 118 0.522 -7.859 -5.447 1.00 0.00 H new ATOM 914 N ASN A 119 1.019 -10.917 -3.317 1.00 0.00 N ATOM 915 CA ASN A 119 2.140 -11.549 -2.630 1.00 0.00 C ATOM 916 C ASN A 119 3.366 -11.614 -3.537 1.00 0.00 C ATOM 917 O ASN A 119 4.167 -12.544 -3.448 1.00 0.00 O ATOM 918 CB ASN A 119 1.756 -12.957 -2.171 1.00 0.00 C ATOM 919 CG ASN A 119 2.675 -13.480 -1.084 1.00 0.00 C ATOM 920 OD1 ASN A 119 2.776 -12.895 -0.005 1.00 0.00 O ATOM 921 ND2 ASN A 119 3.351 -14.589 -1.364 1.00 0.00 N ATOM 0 H ASN A 119 0.719 -10.032 -2.909 1.00 0.00 H new ATOM 0 HA ASN A 119 2.387 -10.945 -1.757 1.00 0.00 H new ATOM 0 HB2 ASN A 119 0.730 -12.949 -1.803 1.00 0.00 H new ATOM 0 HB3 ASN A 119 1.784 -13.635 -3.024 1.00 0.00 H new ATOM 0 HD21 ASN A 119 3.984 -14.989 -0.672 1.00 0.00 H new ATOM 0 HD22 ASN A 119 3.237 -15.041 -2.271 1.00 0.00 H new ATOM 928 N MET A 120 3.504 -10.620 -4.408 1.00 0.00 N ATOM 929 CA MET A 120 4.634 -10.564 -5.329 1.00 0.00 C ATOM 930 C MET A 120 5.637 -9.500 -4.895 1.00 0.00 C ATOM 931 O MET A 120 5.275 -8.374 -4.554 1.00 0.00 O ATOM 932 CB MET A 120 4.146 -10.272 -6.749 1.00 0.00 C ATOM 933 CG MET A 120 5.022 -10.885 -7.830 1.00 0.00 C ATOM 934 SD MET A 120 6.464 -9.872 -8.212 1.00 0.00 S ATOM 935 CE MET A 120 5.683 -8.316 -8.634 1.00 0.00 C ATOM 0 H MET A 120 2.849 -9.843 -4.496 1.00 0.00 H new ATOM 0 HA MET A 120 5.131 -11.534 -5.315 1.00 0.00 H new ATOM 0 HB2 MET A 120 3.129 -10.649 -6.860 1.00 0.00 H new ATOM 0 HB3 MET A 120 4.104 -9.193 -6.895 1.00 0.00 H new ATOM 0 HG2 MET A 120 5.352 -11.873 -7.508 1.00 0.00 H new ATOM 0 HG3 MET A 120 4.431 -11.025 -8.735 1.00 0.00 H new ATOM 0 HE1 MET A 120 6.297 -7.787 -9.363 1.00 0.00 H new ATOM 0 HE2 MET A 120 4.698 -8.507 -9.060 1.00 0.00 H new ATOM 0 HE3 MET A 120 5.579 -7.706 -7.737 1.00 0.00 H new ATOM 945 N PRO A 121 6.928 -9.864 -4.906 1.00 0.00 N ATOM 946 CA PRO A 121 8.010 -8.954 -4.516 1.00 0.00 C ATOM 947 C PRO A 121 8.216 -7.832 -5.527 1.00 0.00 C ATOM 948 O PRO A 121 8.652 -8.069 -6.654 1.00 0.00 O ATOM 949 CB PRO A 121 9.239 -9.865 -4.470 1.00 0.00 C ATOM 950 CG PRO A 121 8.917 -10.983 -5.400 1.00 0.00 C ATOM 951 CD PRO A 121 7.431 -11.190 -5.300 1.00 0.00 C ATOM 0 HA PRO A 121 7.800 -8.451 -3.572 1.00 0.00 H new ATOM 0 HB2 PRO A 121 10.137 -9.334 -4.785 1.00 0.00 H new ATOM 0 HB3 PRO A 121 9.423 -10.231 -3.460 1.00 0.00 H new ATOM 0 HG2 PRO A 121 9.209 -10.738 -6.421 1.00 0.00 H new ATOM 0 HG3 PRO A 121 9.457 -11.889 -5.123 1.00 0.00 H new ATOM 0 HD2 PRO A 121 7.006 -11.515 -6.249 1.00 0.00 H new ATOM 0 HD3 PRO A 121 7.180 -11.951 -4.561 1.00 0.00 H new