USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=12 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 151:sc= -0.38 USER MOD Set 1.2: A 98 HIS : no HE2:sc= -4.7! K(o=-6.7!,f=-4.6) USER MOD Set 1.3: A 115 CYS SG : rot 32:sc= 0.0834 USER MOD Set 1.4: A 118 CYS SG : rot -60:sc= -1.66 USER MOD Set 2.1: A 78 CYS SG : rot 172:sc= -0.769 USER MOD Set 2.2: A 81 CYS SG : rot -57:sc= -0.701 USER MOD Set 2.3: A 101 HIS : no HD1:sc= -2.78! K(o=-5.2!,f=-4.4) USER MOD Set 2.4: A 104 CYS SG : rot 138:sc= -0.95 USER MOD Single : A 86 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0393) 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+ 161:sc= -0.0224 (180deg=-0.26) USER MOD Single : A 113 LYS NZ :NH3+ 156:sc= -0.0536 (180deg=-0.457) USER MOD Single : A 119 ASN : amide:sc= -0.239 X(o=-0.24,f=-0.25) USER MOD Single : A 120 MET CE :methyl -148:sc= -0.112 (180deg=-0.859) USER MOD ----------------------------------------------------------------- ATOM 225 N LEU A 77 -9.508 -1.845 -1.609 1.00 0.00 N ATOM 226 CA LEU A 77 -9.218 -1.278 -0.297 1.00 0.00 C ATOM 227 C LEU A 77 -7.855 -1.741 0.208 1.00 0.00 C ATOM 228 O LEU A 77 -7.421 -2.857 -0.082 1.00 0.00 O ATOM 229 CB LEU A 77 -10.306 -1.674 0.703 1.00 0.00 C ATOM 230 CG LEU A 77 -11.747 -1.576 0.200 1.00 0.00 C ATOM 231 CD1 LEU A 77 -12.658 -2.483 1.013 1.00 0.00 C ATOM 232 CD2 LEU A 77 -12.236 -0.136 0.258 1.00 0.00 C ATOM 0 HA LEU A 77 -9.199 -0.192 -0.394 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -10.122 -2.700 1.022 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -10.207 -1.043 1.586 1.00 0.00 H new ATOM 0 HG LEU A 77 -11.772 -1.905 -0.839 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -13.679 -2.400 0.641 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -12.320 -3.515 0.920 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -12.628 -2.184 2.061 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -13.263 -0.086 -0.104 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -12.196 0.221 1.287 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -11.600 0.490 -0.368 1.00 0.00 H new ATOM 244 N CYS A 78 -7.186 -0.879 0.965 1.00 0.00 N ATOM 245 CA CYS A 78 -5.873 -1.199 1.512 1.00 0.00 C ATOM 246 C CYS A 78 -5.947 -2.421 2.423 1.00 0.00 C ATOM 247 O CYS A 78 -6.519 -2.364 3.511 1.00 0.00 O ATOM 248 CB CYS A 78 -5.315 -0.004 2.288 1.00 0.00 C ATOM 249 SG CYS A 78 -3.629 -0.256 2.929 1.00 0.00 S ATOM 0 H CYS A 78 -7.532 0.048 1.214 1.00 0.00 H new ATOM 0 HA CYS A 78 -5.206 -1.427 0.680 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -5.318 0.871 1.638 1.00 0.00 H new ATOM 0 HB3 CYS A 78 -5.980 0.216 3.123 1.00 0.00 H new ATOM 0 HG CYS A 78 -3.180 0.861 3.420 1.00 0.00 H new ATOM 254 N ALA A 79 -5.363 -3.526 1.970 1.00 0.00 N ATOM 255 CA ALA A 79 -5.360 -4.761 2.744 1.00 0.00 C ATOM 256 C ALA A 79 -4.475 -4.633 3.979 1.00 0.00 C ATOM 257 O ALA A 79 -4.646 -5.362 4.956 1.00 0.00 O ATOM 258 CB ALA A 79 -4.898 -5.925 1.880 1.00 0.00 C ATOM 0 H ALA A 79 -4.886 -3.591 1.071 1.00 0.00 H new ATOM 0 HA ALA A 79 -6.380 -4.953 3.078 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -4.901 -6.841 2.471 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -5.573 -6.039 1.032 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -3.889 -5.731 1.517 1.00 0.00 H new ATOM 264 N VAL A 80 -3.528 -3.702 3.928 1.00 0.00 N ATOM 265 CA VAL A 80 -2.615 -3.478 5.043 1.00 0.00 C ATOM 266 C VAL A 80 -3.373 -3.054 6.297 1.00 0.00 C ATOM 267 O VAL A 80 -3.128 -3.570 7.388 1.00 0.00 O ATOM 268 CB VAL A 80 -1.567 -2.402 4.703 1.00 0.00 C ATOM 269 CG1 VAL A 80 -0.520 -2.310 5.803 1.00 0.00 C ATOM 270 CG2 VAL A 80 -0.916 -2.699 3.361 1.00 0.00 C ATOM 0 H VAL A 80 -3.373 -3.091 3.127 1.00 0.00 H new ATOM 0 HA VAL A 80 -2.107 -4.424 5.231 1.00 0.00 H new ATOM 0 HB VAL A 80 -2.071 -1.438 4.632 1.00 0.00 H new ATOM 0 HG11 VAL A 80 0.212 -1.545 5.545 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -1.003 -2.048 6.744 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -0.018 -3.272 5.909 1.00 0.00 H new ATOM 0 HG21 VAL A 80 -0.178 -1.929 3.136 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -0.425 -3.671 3.402 1.00 0.00 H new ATOM 0 HG23 VAL A 80 -1.678 -2.710 2.582 1.00 0.00 H new ATOM 280 N CYS A 81 -4.295 -2.112 6.134 1.00 0.00 N ATOM 281 CA CYS A 81 -5.090 -1.618 7.251 1.00 0.00 C ATOM 282 C CYS A 81 -6.568 -1.946 7.056 1.00 0.00 C ATOM 283 O CYS A 81 -7.402 -1.638 7.907 1.00 0.00 O ATOM 284 CB CYS A 81 -4.909 -0.106 7.405 1.00 0.00 C ATOM 285 SG CYS A 81 -5.422 0.856 5.945 1.00 0.00 S ATOM 0 H CYS A 81 -4.510 -1.675 5.238 1.00 0.00 H new ATOM 0 HA CYS A 81 -4.742 -2.114 8.157 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -5.481 0.232 8.269 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -3.860 0.104 7.615 1.00 0.00 H new ATOM 0 HG CYS A 81 -4.770 0.440 4.900 1.00 0.00 H new ATOM 290 N LEU A 82 -6.884 -2.574 5.928 1.00 0.00 N ATOM 291 CA LEU A 82 -8.260 -2.946 5.620 1.00 0.00 C ATOM 292 C LEU A 82 -9.173 -1.724 5.646 1.00 0.00 C ATOM 293 O LEU A 82 -10.186 -1.710 6.345 1.00 0.00 O ATOM 294 CB LEU A 82 -8.762 -3.993 6.615 1.00 0.00 C ATOM 295 CG LEU A 82 -8.491 -5.453 6.248 1.00 0.00 C ATOM 296 CD1 LEU A 82 -7.019 -5.787 6.439 1.00 0.00 C ATOM 297 CD2 LEU A 82 -9.363 -6.383 7.079 1.00 0.00 C ATOM 0 H LEU A 82 -6.206 -2.836 5.212 1.00 0.00 H new ATOM 0 HA LEU A 82 -8.279 -3.370 4.616 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -8.305 -3.792 7.584 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -9.837 -3.863 6.736 1.00 0.00 H new ATOM 0 HG LEU A 82 -8.742 -5.596 5.197 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -6.845 -6.830 6.173 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -6.414 -5.144 5.800 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -6.742 -5.627 7.481 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -9.157 -7.417 6.804 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -9.144 -6.238 8.137 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -10.414 -6.161 6.892 1.00 0.00 H new ATOM 309 N GLU A 83 -8.808 -0.702 4.878 1.00 0.00 N ATOM 310 CA GLU A 83 -9.596 0.523 4.813 1.00 0.00 C ATOM 311 C GLU A 83 -9.695 1.030 3.377 1.00 0.00 C ATOM 312 O GLU A 83 -8.955 0.588 2.499 1.00 0.00 O ATOM 313 CB GLU A 83 -8.977 1.601 5.705 1.00 0.00 C ATOM 314 CG GLU A 83 -9.332 1.453 7.175 1.00 0.00 C ATOM 315 CD GLU A 83 -10.708 2.001 7.500 1.00 0.00 C ATOM 316 OE1 GLU A 83 -10.808 3.207 7.811 1.00 0.00 O ATOM 317 OE2 GLU A 83 -11.685 1.225 7.445 1.00 0.00 O ATOM 0 H GLU A 83 -7.973 -0.698 4.293 1.00 0.00 H new ATOM 0 HA GLU A 83 -10.601 0.299 5.171 1.00 0.00 H new ATOM 0 HB2 GLU A 83 -7.893 1.571 5.597 1.00 0.00 H new ATOM 0 HB3 GLU A 83 -9.305 2.581 5.358 1.00 0.00 H new ATOM 0 HG2 GLU A 83 -9.290 0.399 7.451 1.00 0.00 H new ATOM 0 HG3 GLU A 83 -8.587 1.971 7.779 1.00 0.00 H new ATOM 324 N ASP A 84 -10.615 1.961 3.147 1.00 0.00 N ATOM 325 CA ASP A 84 -10.812 2.529 1.819 1.00 0.00 C ATOM 326 C ASP A 84 -9.659 3.457 1.449 1.00 0.00 C ATOM 327 O ASP A 84 -8.904 3.902 2.314 1.00 0.00 O ATOM 328 CB ASP A 84 -12.136 3.292 1.759 1.00 0.00 C ATOM 329 CG ASP A 84 -13.259 2.559 2.466 1.00 0.00 C ATOM 330 OD1 ASP A 84 -13.132 2.312 3.683 1.00 0.00 O ATOM 331 OD2 ASP A 84 -14.265 2.231 1.802 1.00 0.00 O ATOM 0 H ASP A 84 -11.236 2.338 3.863 1.00 0.00 H new ATOM 0 HA ASP A 84 -10.841 1.710 1.101 1.00 0.00 H new ATOM 0 HB2 ASP A 84 -12.006 4.275 2.211 1.00 0.00 H new ATOM 0 HB3 ASP A 84 -12.411 3.455 0.717 1.00 0.00 H new ATOM 336 N PHE A 85 -9.528 3.744 0.158 1.00 0.00 N ATOM 337 CA PHE A 85 -8.466 4.617 -0.328 1.00 0.00 C ATOM 338 C PHE A 85 -8.971 6.048 -0.494 1.00 0.00 C ATOM 339 O PHE A 85 -9.964 6.293 -1.180 1.00 0.00 O ATOM 340 CB PHE A 85 -7.920 4.099 -1.660 1.00 0.00 C ATOM 341 CG PHE A 85 -7.077 2.864 -1.523 1.00 0.00 C ATOM 342 CD1 PHE A 85 -5.945 2.867 -0.724 1.00 0.00 C ATOM 343 CD2 PHE A 85 -7.416 1.700 -2.193 1.00 0.00 C ATOM 344 CE1 PHE A 85 -5.167 1.732 -0.595 1.00 0.00 C ATOM 345 CE2 PHE A 85 -6.642 0.562 -2.068 1.00 0.00 C ATOM 346 CZ PHE A 85 -5.515 0.578 -1.269 1.00 0.00 C ATOM 0 H PHE A 85 -10.145 3.384 -0.571 1.00 0.00 H new ATOM 0 HA PHE A 85 -7.664 4.617 0.410 1.00 0.00 H new ATOM 0 HB2 PHE A 85 -8.755 3.887 -2.328 1.00 0.00 H new ATOM 0 HB3 PHE A 85 -7.327 4.884 -2.130 1.00 0.00 H new ATOM 0 HD1 PHE A 85 -5.667 3.767 -0.196 1.00 0.00 H new ATOM 0 HD2 PHE A 85 -8.295 1.682 -2.820 1.00 0.00 H new ATOM 0 HE1 PHE A 85 -4.288 1.748 0.032 1.00 0.00 H new ATOM 0 HE2 PHE A 85 -6.918 -0.340 -2.595 1.00 0.00 H new ATOM 0 HZ PHE A 85 -4.908 -0.310 -1.172 1.00 0.00 H new ATOM 356 N LYS A 86 -8.281 6.989 0.140 1.00 0.00 N ATOM 357 CA LYS A 86 -8.657 8.396 0.064 1.00 0.00 C ATOM 358 C LYS A 86 -7.560 9.217 -0.607 1.00 0.00 C ATOM 359 O LYS A 86 -6.369 8.937 -0.469 1.00 0.00 O ATOM 360 CB LYS A 86 -8.936 8.947 1.464 1.00 0.00 C ATOM 361 CG LYS A 86 -10.050 8.217 2.194 1.00 0.00 C ATOM 362 CD LYS A 86 -10.319 8.831 3.558 1.00 0.00 C ATOM 363 CE LYS A 86 -11.152 7.906 4.431 1.00 0.00 C ATOM 364 NZ LYS A 86 -10.346 6.775 4.968 1.00 0.00 N ATOM 0 H LYS A 86 -7.458 6.803 0.713 1.00 0.00 H new ATOM 0 HA LYS A 86 -9.563 8.472 -0.537 1.00 0.00 H new ATOM 0 HB2 LYS A 86 -8.024 8.887 2.057 1.00 0.00 H new ATOM 0 HB3 LYS A 86 -9.196 10.003 1.385 1.00 0.00 H new ATOM 0 HG2 LYS A 86 -10.960 8.247 1.595 1.00 0.00 H new ATOM 0 HG3 LYS A 86 -9.781 7.167 2.313 1.00 0.00 H new ATOM 0 HD2 LYS A 86 -9.373 9.047 4.054 1.00 0.00 H new ATOM 0 HD3 LYS A 86 -10.838 9.781 3.434 1.00 0.00 H new ATOM 0 HE2 LYS A 86 -11.578 8.474 5.258 1.00 0.00 H new ATOM 0 HE3 LYS A 86 -11.987 7.513 3.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 -10.904 6.256 5.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 -10.088 6.133 4.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 -9.482 7.145 5.413 1.00 0.00 H new ATOM 378 N PRO A 87 -7.968 10.255 -1.351 1.00 0.00 N ATOM 379 CA PRO A 87 -7.036 11.139 -2.057 1.00 0.00 C ATOM 380 C PRO A 87 -6.230 12.013 -1.102 1.00 0.00 C ATOM 381 O PRO A 87 -5.039 12.242 -1.310 1.00 0.00 O ATOM 382 CB PRO A 87 -7.953 12.002 -2.927 1.00 0.00 C ATOM 383 CG PRO A 87 -9.263 11.996 -2.217 1.00 0.00 C ATOM 384 CD PRO A 87 -9.372 10.648 -1.560 1.00 0.00 C ATOM 0 HA PRO A 87 -6.293 10.578 -2.624 1.00 0.00 H new ATOM 0 HB2 PRO A 87 -7.563 13.015 -3.030 1.00 0.00 H new ATOM 0 HB3 PRO A 87 -8.046 11.592 -3.933 1.00 0.00 H new ATOM 0 HG2 PRO A 87 -9.310 12.795 -1.477 1.00 0.00 H new ATOM 0 HG3 PRO A 87 -10.085 12.158 -2.914 1.00 0.00 H new ATOM 0 HD2 PRO A 87 -9.918 10.703 -0.618 1.00 0.00 H new ATOM 0 HD3 PRO A 87 -9.899 9.934 -2.193 1.00 0.00 H new ATOM 392 N ARG A 88 -6.889 12.500 -0.055 1.00 0.00 N ATOM 393 CA ARG A 88 -6.233 13.350 0.932 1.00 0.00 C ATOM 394 C ARG A 88 -4.915 12.734 1.390 1.00 0.00 C ATOM 395 O ARG A 88 -3.935 13.442 1.622 1.00 0.00 O ATOM 396 CB ARG A 88 -7.151 13.571 2.136 1.00 0.00 C ATOM 397 CG ARG A 88 -8.308 14.516 1.854 1.00 0.00 C ATOM 398 CD ARG A 88 -7.850 15.966 1.830 1.00 0.00 C ATOM 399 NE ARG A 88 -7.385 16.415 3.140 1.00 0.00 N ATOM 400 CZ ARG A 88 -8.187 16.582 4.186 1.00 0.00 C ATOM 401 NH1 ARG A 88 -9.485 16.338 4.076 1.00 0.00 N ATOM 402 NH2 ARG A 88 -7.689 16.994 5.345 1.00 0.00 N ATOM 0 H ARG A 88 -7.876 12.321 0.131 1.00 0.00 H new ATOM 0 HA ARG A 88 -6.021 14.311 0.464 1.00 0.00 H new ATOM 0 HB2 ARG A 88 -7.549 12.609 2.460 1.00 0.00 H new ATOM 0 HB3 ARG A 88 -6.562 13.968 2.963 1.00 0.00 H new ATOM 0 HG2 ARG A 88 -8.762 14.261 0.897 1.00 0.00 H new ATOM 0 HG3 ARG A 88 -9.077 14.389 2.616 1.00 0.00 H new ATOM 0 HD2 ARG A 88 -7.047 16.081 1.102 1.00 0.00 H new ATOM 0 HD3 ARG A 88 -8.673 16.601 1.500 1.00 0.00 H new ATOM 0 HE ARG A 88 -6.391 16.611 3.258 1.00 0.00 H new ATOM 0 HH11 ARG A 88 -9.871 16.021 3.187 1.00 0.00 H new ATOM 0 HH12 ARG A 88 -10.098 16.467 4.881 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -6.690 17.183 5.433 1.00 0.00 H new ATOM 0 HH22 ARG A 88 -8.305 17.122 6.148 1.00 0.00 H new ATOM 416 N ASP A 89 -4.899 11.412 1.519 1.00 0.00 N ATOM 417 CA ASP A 89 -3.701 10.700 1.949 1.00 0.00 C ATOM 418 C ASP A 89 -2.973 10.090 0.756 1.00 0.00 C ATOM 419 O ASP A 89 -3.508 9.221 0.069 1.00 0.00 O ATOM 420 CB ASP A 89 -4.065 9.606 2.954 1.00 0.00 C ATOM 421 CG ASP A 89 -2.862 9.109 3.731 1.00 0.00 C ATOM 422 OD1 ASP A 89 -2.353 9.866 4.584 1.00 0.00 O ATOM 423 OD2 ASP A 89 -2.430 7.963 3.487 1.00 0.00 O ATOM 0 H ASP A 89 -5.702 10.812 1.332 1.00 0.00 H new ATOM 0 HA ASP A 89 -3.035 11.417 2.429 1.00 0.00 H new ATOM 0 HB2 ASP A 89 -4.810 9.990 3.651 1.00 0.00 H new ATOM 0 HB3 ASP A 89 -4.523 8.770 2.426 1.00 0.00 H new ATOM 428 N GLU A 90 -1.750 10.554 0.515 1.00 0.00 N ATOM 429 CA GLU A 90 -0.950 10.055 -0.598 1.00 0.00 C ATOM 430 C GLU A 90 -0.962 8.529 -0.635 1.00 0.00 C ATOM 431 O GLU A 90 -0.932 7.871 0.406 1.00 0.00 O ATOM 432 CB GLU A 90 0.489 10.562 -0.488 1.00 0.00 C ATOM 433 CG GLU A 90 0.688 11.956 -1.060 1.00 0.00 C ATOM 434 CD GLU A 90 0.606 11.983 -2.574 1.00 0.00 C ATOM 435 OE1 GLU A 90 -0.049 11.088 -3.149 1.00 0.00 O ATOM 436 OE2 GLU A 90 1.197 12.899 -3.183 1.00 0.00 O ATOM 0 H GLU A 90 -1.292 11.274 1.075 1.00 0.00 H new ATOM 0 HA GLU A 90 -1.389 10.427 -1.524 1.00 0.00 H new ATOM 0 HB2 GLU A 90 0.786 10.563 0.561 1.00 0.00 H new ATOM 0 HB3 GLU A 90 1.151 9.868 -1.006 1.00 0.00 H new ATOM 0 HG2 GLU A 90 -0.067 12.625 -0.647 1.00 0.00 H new ATOM 0 HG3 GLU A 90 1.659 12.338 -0.746 1.00 0.00 H new ATOM 443 N LEU A 91 -1.006 7.973 -1.840 1.00 0.00 N ATOM 444 CA LEU A 91 -1.022 6.525 -2.014 1.00 0.00 C ATOM 445 C LEU A 91 -0.001 6.091 -3.061 1.00 0.00 C ATOM 446 O LEU A 91 0.067 6.660 -4.150 1.00 0.00 O ATOM 447 CB LEU A 91 -2.420 6.056 -2.424 1.00 0.00 C ATOM 448 CG LEU A 91 -3.543 6.343 -1.426 1.00 0.00 C ATOM 449 CD1 LEU A 91 -4.895 5.995 -2.030 1.00 0.00 C ATOM 450 CD2 LEU A 91 -3.319 5.572 -0.134 1.00 0.00 C ATOM 0 H LEU A 91 -1.031 8.503 -2.711 1.00 0.00 H new ATOM 0 HA LEU A 91 -0.756 6.067 -1.062 1.00 0.00 H new ATOM 0 HB2 LEU A 91 -2.676 6.527 -3.373 1.00 0.00 H new ATOM 0 HB3 LEU A 91 -2.384 4.981 -2.601 1.00 0.00 H new ATOM 0 HG LEU A 91 -3.535 7.408 -1.195 1.00 0.00 H new ATOM 0 HD11 LEU A 91 -5.682 6.206 -1.306 1.00 0.00 H new ATOM 0 HD12 LEU A 91 -5.058 6.593 -2.927 1.00 0.00 H new ATOM 0 HD13 LEU A 91 -4.916 4.937 -2.291 1.00 0.00 H new ATOM 0 HD21 LEU A 91 -4.128 5.789 0.564 1.00 0.00 H new ATOM 0 HD22 LEU A 91 -3.300 4.503 -0.347 1.00 0.00 H new ATOM 0 HD23 LEU A 91 -2.369 5.871 0.308 1.00 0.00 H new ATOM 462 N GLY A 92 0.790 5.076 -2.725 1.00 0.00 N ATOM 463 CA GLY A 92 1.795 4.582 -3.647 1.00 0.00 C ATOM 464 C GLY A 92 1.282 3.445 -4.509 1.00 0.00 C ATOM 465 O GLY A 92 0.900 2.393 -3.996 1.00 0.00 O ATOM 0 H GLY A 92 0.752 4.587 -1.830 1.00 0.00 H new ATOM 0 HA2 GLY A 92 2.128 5.398 -4.288 1.00 0.00 H new ATOM 0 HA3 GLY A 92 2.665 4.243 -3.084 1.00 0.00 H new ATOM 469 N ILE A 93 1.272 3.656 -5.820 1.00 0.00 N ATOM 470 CA ILE A 93 0.802 2.641 -6.754 1.00 0.00 C ATOM 471 C ILE A 93 1.936 1.713 -7.175 1.00 0.00 C ATOM 472 O ILE A 93 3.045 2.164 -7.465 1.00 0.00 O ATOM 473 CB ILE A 93 0.180 3.277 -8.011 1.00 0.00 C ATOM 474 CG1 ILE A 93 -1.085 4.055 -7.644 1.00 0.00 C ATOM 475 CG2 ILE A 93 -0.132 2.207 -9.047 1.00 0.00 C ATOM 476 CD1 ILE A 93 -0.817 5.492 -7.252 1.00 0.00 C ATOM 0 H ILE A 93 1.584 4.522 -6.260 1.00 0.00 H new ATOM 0 HA ILE A 93 0.038 2.063 -6.233 1.00 0.00 H new ATOM 0 HB ILE A 93 0.900 3.973 -8.441 1.00 0.00 H new ATOM 0 HG12 ILE A 93 -1.770 4.040 -8.492 1.00 0.00 H new ATOM 0 HG13 ILE A 93 -1.587 3.549 -6.819 1.00 0.00 H new ATOM 0 HG21 ILE A 93 -0.571 2.672 -9.930 1.00 0.00 H new ATOM 0 HG22 ILE A 93 0.787 1.693 -9.327 1.00 0.00 H new ATOM 0 HG23 ILE A 93 -0.836 1.489 -8.627 1.00 0.00 H new ATOM 0 HD11 ILE A 93 -1.758 5.983 -7.005 1.00 0.00 H new ATOM 0 HD12 ILE A 93 -0.157 5.516 -6.385 1.00 0.00 H new ATOM 0 HD13 ILE A 93 -0.343 6.014 -8.083 1.00 0.00 H new ATOM 488 N CYS A 94 1.652 0.416 -7.207 1.00 0.00 N ATOM 489 CA CYS A 94 2.648 -0.576 -7.594 1.00 0.00 C ATOM 490 C CYS A 94 2.432 -1.031 -9.034 1.00 0.00 C ATOM 491 O CYS A 94 1.352 -0.875 -9.604 1.00 0.00 O ATOM 492 CB CYS A 94 2.592 -1.780 -6.652 1.00 0.00 C ATOM 493 SG CYS A 94 3.599 -1.598 -5.161 1.00 0.00 S ATOM 0 H CYS A 94 0.740 0.027 -6.969 1.00 0.00 H new ATOM 0 HA CYS A 94 3.632 -0.113 -7.522 1.00 0.00 H new ATOM 0 HB2 CYS A 94 1.556 -1.951 -6.359 1.00 0.00 H new ATOM 0 HB3 CYS A 94 2.921 -2.667 -7.193 1.00 0.00 H new ATOM 0 HG CYS A 94 3.485 -2.665 -4.427 1.00 0.00 H new ATOM 499 N PRO A 95 3.484 -1.605 -9.637 1.00 0.00 N ATOM 500 CA PRO A 95 3.434 -2.093 -11.019 1.00 0.00 C ATOM 501 C PRO A 95 2.551 -3.327 -11.166 1.00 0.00 C ATOM 502 O PRO A 95 2.445 -3.901 -12.251 1.00 0.00 O ATOM 503 CB PRO A 95 4.894 -2.439 -11.325 1.00 0.00 C ATOM 504 CG PRO A 95 5.502 -2.724 -9.995 1.00 0.00 C ATOM 505 CD PRO A 95 4.802 -1.822 -9.017 1.00 0.00 C ATOM 0 HA PRO A 95 3.005 -1.355 -11.697 1.00 0.00 H new ATOM 0 HB2 PRO A 95 4.966 -3.302 -11.987 1.00 0.00 H new ATOM 0 HB3 PRO A 95 5.401 -1.613 -11.823 1.00 0.00 H new ATOM 0 HG2 PRO A 95 5.371 -3.771 -9.723 1.00 0.00 H new ATOM 0 HG3 PRO A 95 6.574 -2.529 -10.007 1.00 0.00 H new ATOM 0 HD2 PRO A 95 4.713 -2.286 -8.035 1.00 0.00 H new ATOM 0 HD3 PRO A 95 5.340 -0.884 -8.879 1.00 0.00 H new ATOM 513 N CYS A 96 1.919 -3.731 -10.070 1.00 0.00 N ATOM 514 CA CYS A 96 1.045 -4.898 -10.076 1.00 0.00 C ATOM 515 C CYS A 96 -0.413 -4.485 -9.897 1.00 0.00 C ATOM 516 O CYS A 96 -1.236 -5.264 -9.414 1.00 0.00 O ATOM 517 CB CYS A 96 1.451 -5.872 -8.969 1.00 0.00 C ATOM 518 SG CYS A 96 1.380 -5.163 -7.292 1.00 0.00 S ATOM 0 H CYS A 96 1.996 -3.267 -9.165 1.00 0.00 H new ATOM 0 HA CYS A 96 1.148 -5.394 -11.041 1.00 0.00 H new ATOM 0 HB2 CYS A 96 0.799 -6.745 -9.011 1.00 0.00 H new ATOM 0 HB3 CYS A 96 2.465 -6.222 -9.161 1.00 0.00 H new ATOM 0 HG CYS A 96 1.119 -6.104 -6.434 1.00 0.00 H new ATOM 523 N LYS A 97 -0.727 -3.256 -10.289 1.00 0.00 N ATOM 524 CA LYS A 97 -2.086 -2.738 -10.174 1.00 0.00 C ATOM 525 C LYS A 97 -2.579 -2.821 -8.733 1.00 0.00 C ATOM 526 O LYS A 97 -3.674 -3.319 -8.469 1.00 0.00 O ATOM 527 CB LYS A 97 -3.030 -3.517 -11.093 1.00 0.00 C ATOM 528 CG LYS A 97 -2.789 -3.261 -12.570 1.00 0.00 C ATOM 529 CD LYS A 97 -3.182 -1.847 -12.963 1.00 0.00 C ATOM 530 CE LYS A 97 -1.983 -0.912 -12.953 1.00 0.00 C ATOM 531 NZ LYS A 97 -1.332 -0.830 -14.290 1.00 0.00 N ATOM 0 H LYS A 97 -0.058 -2.598 -10.690 1.00 0.00 H new ATOM 0 HA LYS A 97 -2.076 -1.691 -10.477 1.00 0.00 H new ATOM 0 HB2 LYS A 97 -2.919 -4.583 -10.895 1.00 0.00 H new ATOM 0 HB3 LYS A 97 -4.059 -3.253 -10.850 1.00 0.00 H new ATOM 0 HG2 LYS A 97 -1.736 -3.424 -12.801 1.00 0.00 H new ATOM 0 HG3 LYS A 97 -3.360 -3.976 -13.162 1.00 0.00 H new ATOM 0 HD2 LYS A 97 -3.630 -1.856 -13.957 1.00 0.00 H new ATOM 0 HD3 LYS A 97 -3.941 -1.475 -12.275 1.00 0.00 H new ATOM 0 HE2 LYS A 97 -2.301 0.083 -12.642 1.00 0.00 H new ATOM 0 HE3 LYS A 97 -1.258 -1.259 -12.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 -0.519 -0.183 -14.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 -1.005 -1.775 -14.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 -2.016 -0.475 -14.988 1.00 0.00 H new ATOM 545 N HIS A 98 -1.765 -2.329 -7.804 1.00 0.00 N ATOM 546 CA HIS A 98 -2.120 -2.346 -6.390 1.00 0.00 C ATOM 547 C HIS A 98 -1.507 -1.154 -5.661 1.00 0.00 C ATOM 548 O HIS A 98 -0.292 -0.962 -5.677 1.00 0.00 O ATOM 549 CB HIS A 98 -1.654 -3.649 -5.740 1.00 0.00 C ATOM 550 CG HIS A 98 -2.501 -4.832 -6.096 1.00 0.00 C ATOM 551 ND1 HIS A 98 -2.010 -6.119 -6.156 1.00 0.00 N ATOM 552 CD2 HIS A 98 -3.815 -4.918 -6.410 1.00 0.00 C ATOM 553 CE1 HIS A 98 -2.984 -6.945 -6.493 1.00 0.00 C ATOM 554 NE2 HIS A 98 -4.090 -6.241 -6.653 1.00 0.00 N ATOM 0 H HIS A 98 -0.855 -1.914 -8.005 1.00 0.00 H new ATOM 0 HA HIS A 98 -3.205 -2.278 -6.314 1.00 0.00 H new ATOM 0 HB2 HIS A 98 -0.624 -3.847 -6.039 1.00 0.00 H new ATOM 0 HB3 HIS A 98 -1.654 -3.525 -4.657 1.00 0.00 H new ATOM 0 HD1 HIS A 98 -1.045 -6.391 -5.969 1.00 0.00 H new ATOM 0 HD2 HIS A 98 -4.516 -4.098 -6.460 1.00 0.00 H new ATOM 0 HE1 HIS A 98 -2.892 -8.014 -6.617 1.00 0.00 H new ATOM 562 N ALA A 99 -2.357 -0.355 -5.025 1.00 0.00 N ATOM 563 CA ALA A 99 -1.899 0.818 -4.290 1.00 0.00 C ATOM 564 C ALA A 99 -2.105 0.641 -2.789 1.00 0.00 C ATOM 565 O ALA A 99 -3.044 -0.027 -2.356 1.00 0.00 O ATOM 566 CB ALA A 99 -2.623 2.064 -4.780 1.00 0.00 C ATOM 0 H ALA A 99 -3.367 -0.498 -5.004 1.00 0.00 H new ATOM 0 HA ALA A 99 -0.831 0.936 -4.472 1.00 0.00 H new ATOM 0 HB1 ALA A 99 -2.271 2.932 -4.223 1.00 0.00 H new ATOM 0 HB2 ALA A 99 -2.421 2.208 -5.841 1.00 0.00 H new ATOM 0 HB3 ALA A 99 -3.696 1.945 -4.627 1.00 0.00 H new ATOM 572 N PHE A 100 -1.220 1.241 -2.001 1.00 0.00 N ATOM 573 CA PHE A 100 -1.303 1.148 -0.548 1.00 0.00 C ATOM 574 C PHE A 100 -0.794 2.427 0.110 1.00 0.00 C ATOM 575 O PHE A 100 0.194 3.015 -0.332 1.00 0.00 O ATOM 576 CB PHE A 100 -0.498 -0.052 -0.046 1.00 0.00 C ATOM 577 CG PHE A 100 -0.760 -1.315 -0.816 1.00 0.00 C ATOM 578 CD1 PHE A 100 -1.765 -2.185 -0.425 1.00 0.00 C ATOM 579 CD2 PHE A 100 -0.001 -1.632 -1.931 1.00 0.00 C ATOM 580 CE1 PHE A 100 -2.009 -3.347 -1.131 1.00 0.00 C ATOM 581 CE2 PHE A 100 -0.241 -2.793 -2.641 1.00 0.00 C ATOM 582 CZ PHE A 100 -1.245 -3.652 -2.241 1.00 0.00 C ATOM 0 H PHE A 100 -0.437 1.797 -2.344 1.00 0.00 H new ATOM 0 HA PHE A 100 -2.350 1.014 -0.277 1.00 0.00 H new ATOM 0 HB2 PHE A 100 0.565 0.184 -0.102 1.00 0.00 H new ATOM 0 HB3 PHE A 100 -0.732 -0.222 1.005 1.00 0.00 H new ATOM 0 HD1 PHE A 100 -2.365 -1.952 0.442 1.00 0.00 H new ATOM 0 HD2 PHE A 100 0.787 -0.965 -2.249 1.00 0.00 H new ATOM 0 HE1 PHE A 100 -2.796 -4.016 -0.816 1.00 0.00 H new ATOM 0 HE2 PHE A 100 0.357 -3.028 -3.509 1.00 0.00 H new ATOM 0 HZ PHE A 100 -1.433 -4.560 -2.794 1.00 0.00 H new ATOM 592 N HIS A 101 -1.477 2.854 1.167 1.00 0.00 N ATOM 593 CA HIS A 101 -1.095 4.064 1.886 1.00 0.00 C ATOM 594 C HIS A 101 0.422 4.163 2.016 1.00 0.00 C ATOM 595 O HIS A 101 1.075 3.239 2.501 1.00 0.00 O ATOM 596 CB HIS A 101 -1.739 4.083 3.273 1.00 0.00 C ATOM 597 CG HIS A 101 -3.234 4.164 3.238 1.00 0.00 C ATOM 598 ND1 HIS A 101 -4.053 3.145 3.677 1.00 0.00 N ATOM 599 CD2 HIS A 101 -4.058 5.150 2.814 1.00 0.00 C ATOM 600 CE1 HIS A 101 -5.316 3.501 3.524 1.00 0.00 C ATOM 601 NE2 HIS A 101 -5.346 4.714 3.001 1.00 0.00 N ATOM 0 H HIS A 101 -2.298 2.380 1.545 1.00 0.00 H new ATOM 0 HA HIS A 101 -1.450 4.923 1.316 1.00 0.00 H new ATOM 0 HB2 HIS A 101 -1.445 3.183 3.814 1.00 0.00 H new ATOM 0 HB3 HIS A 101 -1.350 4.933 3.833 1.00 0.00 H new ATOM 0 HD2 HIS A 101 -3.758 6.103 2.404 1.00 0.00 H new ATOM 0 HE1 HIS A 101 -6.177 2.903 3.782 1.00 0.00 H new ATOM 0 HE2 HIS A 101 -6.189 5.241 2.773 1.00 0.00 H new ATOM 609 N ARG A 102 0.976 5.289 1.578 1.00 0.00 N ATOM 610 CA ARG A 102 2.416 5.507 1.643 1.00 0.00 C ATOM 611 C ARG A 102 2.989 4.968 2.950 1.00 0.00 C ATOM 612 O ARG A 102 4.081 4.401 2.975 1.00 0.00 O ATOM 613 CB ARG A 102 2.734 6.998 1.511 1.00 0.00 C ATOM 614 CG ARG A 102 2.625 7.520 0.087 1.00 0.00 C ATOM 615 CD ARG A 102 3.907 7.280 -0.694 1.00 0.00 C ATOM 616 NE ARG A 102 4.901 8.322 -0.449 1.00 0.00 N ATOM 617 CZ ARG A 102 4.823 9.546 -0.958 1.00 0.00 C ATOM 618 NH1 ARG A 102 3.803 9.880 -1.737 1.00 0.00 N ATOM 619 NH2 ARG A 102 5.766 10.440 -0.689 1.00 0.00 N ATOM 0 H ARG A 102 0.450 6.064 1.175 1.00 0.00 H new ATOM 0 HA ARG A 102 2.877 4.969 0.815 1.00 0.00 H new ATOM 0 HB2 ARG A 102 2.055 7.564 2.149 1.00 0.00 H new ATOM 0 HB3 ARG A 102 3.744 7.180 1.879 1.00 0.00 H new ATOM 0 HG2 ARG A 102 1.793 7.030 -0.418 1.00 0.00 H new ATOM 0 HG3 ARG A 102 2.403 8.587 0.105 1.00 0.00 H new ATOM 0 HD2 ARG A 102 4.323 6.311 -0.419 1.00 0.00 H new ATOM 0 HD3 ARG A 102 3.680 7.239 -1.759 1.00 0.00 H new ATOM 0 HE ARG A 102 5.699 8.097 0.146 1.00 0.00 H new ATOM 0 HH11 ARG A 102 3.076 9.196 -1.946 1.00 0.00 H new ATOM 0 HH12 ARG A 102 3.746 10.821 -2.127 1.00 0.00 H new ATOM 0 HH21 ARG A 102 6.552 10.187 -0.090 1.00 0.00 H new ATOM 0 HH22 ARG A 102 5.705 11.380 -1.081 1.00 0.00 H new ATOM 633 N LYS A 103 2.245 5.150 4.036 1.00 0.00 N ATOM 634 CA LYS A 103 2.677 4.682 5.348 1.00 0.00 C ATOM 635 C LYS A 103 2.530 3.169 5.461 1.00 0.00 C ATOM 636 O LYS A 103 3.465 2.471 5.856 1.00 0.00 O ATOM 637 CB LYS A 103 1.866 5.368 6.449 1.00 0.00 C ATOM 638 CG LYS A 103 0.381 5.056 6.395 1.00 0.00 C ATOM 639 CD LYS A 103 -0.390 5.828 7.452 1.00 0.00 C ATOM 640 CE LYS A 103 -0.123 5.283 8.847 1.00 0.00 C ATOM 641 NZ LYS A 103 -0.678 6.171 9.906 1.00 0.00 N ATOM 0 H LYS A 103 1.339 5.619 4.033 1.00 0.00 H new ATOM 0 HA LYS A 103 3.730 4.937 5.469 1.00 0.00 H new ATOM 0 HB2 LYS A 103 2.257 5.064 7.420 1.00 0.00 H new ATOM 0 HB3 LYS A 103 2.005 6.446 6.373 1.00 0.00 H new ATOM 0 HG2 LYS A 103 -0.008 5.303 5.407 1.00 0.00 H new ATOM 0 HG3 LYS A 103 0.228 3.987 6.540 1.00 0.00 H new ATOM 0 HD2 LYS A 103 -0.110 6.881 7.412 1.00 0.00 H new ATOM 0 HD3 LYS A 103 -1.457 5.774 7.237 1.00 0.00 H new ATOM 0 HE2 LYS A 103 -0.563 4.290 8.939 1.00 0.00 H new ATOM 0 HE3 LYS A 103 0.951 5.171 8.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 -0.475 5.764 10.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 -0.240 7.112 9.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 -1.707 6.258 9.782 1.00 0.00 H new ATOM 655 N CYS A 104 1.351 2.666 5.111 1.00 0.00 N ATOM 656 CA CYS A 104 1.081 1.234 5.172 1.00 0.00 C ATOM 657 C CYS A 104 2.147 0.447 4.415 1.00 0.00 C ATOM 658 O CYS A 104 2.763 -0.469 4.962 1.00 0.00 O ATOM 659 CB CYS A 104 -0.302 0.930 4.592 1.00 0.00 C ATOM 660 SG CYS A 104 -1.685 1.395 5.682 1.00 0.00 S ATOM 0 H CYS A 104 0.567 3.229 4.782 1.00 0.00 H new ATOM 0 HA CYS A 104 1.104 0.929 6.218 1.00 0.00 H new ATOM 0 HB2 CYS A 104 -0.409 1.455 3.643 1.00 0.00 H new ATOM 0 HB3 CYS A 104 -0.367 -0.136 4.376 1.00 0.00 H new ATOM 0 HG CYS A 104 -2.627 1.947 4.976 1.00 0.00 H new ATOM 665 N LEU A 105 2.359 0.809 3.155 1.00 0.00 N ATOM 666 CA LEU A 105 3.351 0.138 2.322 1.00 0.00 C ATOM 667 C LEU A 105 4.714 0.120 3.006 1.00 0.00 C ATOM 668 O LEU A 105 5.231 -0.943 3.354 1.00 0.00 O ATOM 669 CB LEU A 105 3.459 0.831 0.963 1.00 0.00 C ATOM 670 CG LEU A 105 4.072 0.004 -0.166 1.00 0.00 C ATOM 671 CD1 LEU A 105 3.246 -1.248 -0.421 1.00 0.00 C ATOM 672 CD2 LEU A 105 4.189 0.836 -1.435 1.00 0.00 C ATOM 0 H LEU A 105 1.857 1.564 2.687 1.00 0.00 H new ATOM 0 HA LEU A 105 3.026 -0.892 2.172 1.00 0.00 H new ATOM 0 HB2 LEU A 105 2.461 1.143 0.657 1.00 0.00 H new ATOM 0 HB3 LEU A 105 4.052 1.737 1.086 1.00 0.00 H new ATOM 0 HG LEU A 105 5.073 -0.302 0.137 1.00 0.00 H new ATOM 0 HD11 LEU A 105 3.698 -1.824 -1.228 1.00 0.00 H new ATOM 0 HD12 LEU A 105 3.215 -1.854 0.484 1.00 0.00 H new ATOM 0 HD13 LEU A 105 2.232 -0.964 -0.702 1.00 0.00 H new ATOM 0 HD21 LEU A 105 4.628 0.230 -2.228 1.00 0.00 H new ATOM 0 HD22 LEU A 105 3.199 1.173 -1.742 1.00 0.00 H new ATOM 0 HD23 LEU A 105 4.824 1.701 -1.246 1.00 0.00 H new ATOM 684 N ILE A 106 5.289 1.302 3.198 1.00 0.00 N ATOM 685 CA ILE A 106 6.591 1.421 3.844 1.00 0.00 C ATOM 686 C ILE A 106 6.737 0.411 4.977 1.00 0.00 C ATOM 687 O ILE A 106 7.710 -0.342 5.030 1.00 0.00 O ATOM 688 CB ILE A 106 6.813 2.839 4.404 1.00 0.00 C ATOM 689 CG1 ILE A 106 7.029 3.834 3.262 1.00 0.00 C ATOM 690 CG2 ILE A 106 8.000 2.852 5.356 1.00 0.00 C ATOM 691 CD1 ILE A 106 6.807 5.274 3.665 1.00 0.00 C ATOM 0 H ILE A 106 4.875 2.190 2.916 1.00 0.00 H new ATOM 0 HA ILE A 106 7.342 1.218 3.081 1.00 0.00 H new ATOM 0 HB ILE A 106 5.923 3.138 4.958 1.00 0.00 H new ATOM 0 HG12 ILE A 106 8.045 3.724 2.882 1.00 0.00 H new ATOM 0 HG13 ILE A 106 6.354 3.586 2.443 1.00 0.00 H new ATOM 0 HG21 ILE A 106 8.145 3.860 5.744 1.00 0.00 H new ATOM 0 HG22 ILE A 106 7.810 2.169 6.184 1.00 0.00 H new ATOM 0 HG23 ILE A 106 8.897 2.536 4.823 1.00 0.00 H new ATOM 0 HD11 ILE A 106 6.978 5.923 2.806 1.00 0.00 H new ATOM 0 HD12 ILE A 106 5.783 5.400 4.017 1.00 0.00 H new ATOM 0 HD13 ILE A 106 7.500 5.539 4.463 1.00 0.00 H new ATOM 703 N LYS A 107 5.764 0.398 5.881 1.00 0.00 N ATOM 704 CA LYS A 107 5.781 -0.522 7.012 1.00 0.00 C ATOM 705 C LYS A 107 5.767 -1.971 6.535 1.00 0.00 C ATOM 706 O LYS A 107 6.693 -2.733 6.810 1.00 0.00 O ATOM 707 CB LYS A 107 4.581 -0.263 7.925 1.00 0.00 C ATOM 708 CG LYS A 107 4.866 0.731 9.038 1.00 0.00 C ATOM 709 CD LYS A 107 4.723 2.164 8.555 1.00 0.00 C ATOM 710 CE LYS A 107 5.524 3.126 9.420 1.00 0.00 C ATOM 711 NZ LYS A 107 6.991 2.958 9.224 1.00 0.00 N ATOM 0 H LYS A 107 4.952 1.015 5.852 1.00 0.00 H new ATOM 0 HA LYS A 107 6.700 -0.351 7.573 1.00 0.00 H new ATOM 0 HB2 LYS A 107 3.751 0.106 7.323 1.00 0.00 H new ATOM 0 HB3 LYS A 107 4.260 -1.207 8.366 1.00 0.00 H new ATOM 0 HG2 LYS A 107 4.181 0.556 9.868 1.00 0.00 H new ATOM 0 HG3 LYS A 107 5.875 0.573 9.419 1.00 0.00 H new ATOM 0 HD2 LYS A 107 5.060 2.236 7.521 1.00 0.00 H new ATOM 0 HD3 LYS A 107 3.671 2.450 8.568 1.00 0.00 H new ATOM 0 HE2 LYS A 107 5.241 4.151 9.181 1.00 0.00 H new ATOM 0 HE3 LYS A 107 5.277 2.963 10.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 107 7.486 3.809 9.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 107 7.320 2.131 9.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 107 7.192 2.817 8.213 1.00 0.00 H new ATOM 725 N TRP A 108 4.712 -2.343 5.818 1.00 0.00 N ATOM 726 CA TRP A 108 4.580 -3.700 5.302 1.00 0.00 C ATOM 727 C TRP A 108 5.869 -4.154 4.626 1.00 0.00 C ATOM 728 O TRP A 108 6.200 -5.340 4.633 1.00 0.00 O ATOM 729 CB TRP A 108 3.415 -3.780 4.313 1.00 0.00 C ATOM 730 CG TRP A 108 3.228 -5.146 3.725 1.00 0.00 C ATOM 731 CD1 TRP A 108 3.744 -5.610 2.549 1.00 0.00 C ATOM 732 CD2 TRP A 108 2.470 -6.224 4.286 1.00 0.00 C ATOM 733 NE1 TRP A 108 3.352 -6.911 2.344 1.00 0.00 N ATOM 734 CE2 TRP A 108 2.571 -7.311 3.396 1.00 0.00 C ATOM 735 CE3 TRP A 108 1.719 -6.377 5.454 1.00 0.00 C ATOM 736 CZ2 TRP A 108 1.947 -8.532 3.639 1.00 0.00 C ATOM 737 CZ3 TRP A 108 1.100 -7.589 5.693 1.00 0.00 C ATOM 738 CH2 TRP A 108 1.217 -8.654 4.790 1.00 0.00 C ATOM 0 H TRP A 108 3.937 -1.724 5.581 1.00 0.00 H new ATOM 0 HA TRP A 108 4.380 -4.364 6.143 1.00 0.00 H new ATOM 0 HB2 TRP A 108 2.497 -3.481 4.819 1.00 0.00 H new ATOM 0 HB3 TRP A 108 3.582 -3.065 3.507 1.00 0.00 H new ATOM 0 HD1 TRP A 108 4.369 -5.038 1.878 1.00 0.00 H new ATOM 0 HE1 TRP A 108 3.602 -7.486 1.539 1.00 0.00 H new ATOM 0 HE3 TRP A 108 1.624 -5.563 6.157 1.00 0.00 H new ATOM 0 HZ2 TRP A 108 2.036 -9.354 2.944 1.00 0.00 H new ATOM 0 HZ3 TRP A 108 0.515 -7.718 6.592 1.00 0.00 H new ATOM 0 HH2 TRP A 108 0.722 -9.589 5.007 1.00 0.00 H new ATOM 749 N LEU A 109 6.592 -3.204 4.044 1.00 0.00 N ATOM 750 CA LEU A 109 7.847 -3.507 3.363 1.00 0.00 C ATOM 751 C LEU A 109 8.922 -3.921 4.363 1.00 0.00 C ATOM 752 O LEU A 109 9.714 -4.825 4.098 1.00 0.00 O ATOM 753 CB LEU A 109 8.320 -2.294 2.560 1.00 0.00 C ATOM 754 CG LEU A 109 7.573 -2.021 1.254 1.00 0.00 C ATOM 755 CD1 LEU A 109 8.044 -0.716 0.633 1.00 0.00 C ATOM 756 CD2 LEU A 109 7.761 -3.176 0.281 1.00 0.00 C ATOM 0 H LEU A 109 6.332 -2.218 4.030 1.00 0.00 H new ATOM 0 HA LEU A 109 7.671 -4.339 2.681 1.00 0.00 H new ATOM 0 HB2 LEU A 109 8.239 -1.410 3.193 1.00 0.00 H new ATOM 0 HB3 LEU A 109 9.377 -2.426 2.330 1.00 0.00 H new ATOM 0 HG LEU A 109 6.510 -1.930 1.477 1.00 0.00 H new ATOM 0 HD11 LEU A 109 7.501 -0.538 -0.296 1.00 0.00 H new ATOM 0 HD12 LEU A 109 7.857 0.105 1.325 1.00 0.00 H new ATOM 0 HD13 LEU A 109 9.112 -0.777 0.423 1.00 0.00 H new ATOM 0 HD21 LEU A 109 7.223 -2.965 -0.643 1.00 0.00 H new ATOM 0 HD22 LEU A 109 8.822 -3.299 0.063 1.00 0.00 H new ATOM 0 HD23 LEU A 109 7.373 -4.093 0.725 1.00 0.00 H new ATOM 768 N GLU A 110 8.943 -3.254 5.512 1.00 0.00 N ATOM 769 CA GLU A 110 9.921 -3.554 6.551 1.00 0.00 C ATOM 770 C GLU A 110 10.057 -5.060 6.752 1.00 0.00 C ATOM 771 O GLU A 110 11.163 -5.601 6.745 1.00 0.00 O ATOM 772 CB GLU A 110 9.519 -2.887 7.869 1.00 0.00 C ATOM 773 CG GLU A 110 9.771 -1.389 7.895 1.00 0.00 C ATOM 774 CD GLU A 110 9.642 -0.800 9.286 1.00 0.00 C ATOM 775 OE1 GLU A 110 8.500 -0.688 9.779 1.00 0.00 O ATOM 776 OE2 GLU A 110 10.682 -0.451 9.882 1.00 0.00 O ATOM 0 H GLU A 110 8.294 -2.503 5.747 1.00 0.00 H new ATOM 0 HA GLU A 110 10.885 -3.159 6.231 1.00 0.00 H new ATOM 0 HB2 GLU A 110 8.461 -3.072 8.052 1.00 0.00 H new ATOM 0 HB3 GLU A 110 10.070 -3.354 8.685 1.00 0.00 H new ATOM 0 HG2 GLU A 110 10.770 -1.186 7.510 1.00 0.00 H new ATOM 0 HG3 GLU A 110 9.065 -0.894 7.228 1.00 0.00 H new ATOM 783 N VAL A 111 8.924 -5.732 6.931 1.00 0.00 N ATOM 784 CA VAL A 111 8.916 -7.176 7.133 1.00 0.00 C ATOM 785 C VAL A 111 8.446 -7.904 5.878 1.00 0.00 C ATOM 786 O VAL A 111 9.115 -8.814 5.388 1.00 0.00 O ATOM 787 CB VAL A 111 8.008 -7.573 8.313 1.00 0.00 C ATOM 788 CG1 VAL A 111 8.530 -6.977 9.611 1.00 0.00 C ATOM 789 CG2 VAL A 111 6.575 -7.134 8.053 1.00 0.00 C ATOM 0 H VAL A 111 8.000 -5.300 6.940 1.00 0.00 H new ATOM 0 HA VAL A 111 9.941 -7.470 7.358 1.00 0.00 H new ATOM 0 HB VAL A 111 8.019 -8.659 8.409 1.00 0.00 H new ATOM 0 HG11 VAL A 111 7.877 -7.268 10.434 1.00 0.00 H new ATOM 0 HG12 VAL A 111 9.538 -7.345 9.801 1.00 0.00 H new ATOM 0 HG13 VAL A 111 8.550 -5.890 9.530 1.00 0.00 H new ATOM 0 HG21 VAL A 111 5.947 -7.422 8.896 1.00 0.00 H new ATOM 0 HG22 VAL A 111 6.543 -6.051 7.930 1.00 0.00 H new ATOM 0 HG23 VAL A 111 6.207 -7.613 7.146 1.00 0.00 H new ATOM 799 N ARG A 112 7.291 -7.496 5.362 1.00 0.00 N ATOM 800 CA ARG A 112 6.731 -8.110 4.164 1.00 0.00 C ATOM 801 C ARG A 112 7.211 -7.389 2.908 1.00 0.00 C ATOM 802 O ARG A 112 6.630 -6.385 2.494 1.00 0.00 O ATOM 803 CB ARG A 112 5.202 -8.091 4.222 1.00 0.00 C ATOM 804 CG ARG A 112 4.620 -9.049 5.249 1.00 0.00 C ATOM 805 CD ARG A 112 4.365 -10.422 4.647 1.00 0.00 C ATOM 806 NE ARG A 112 3.775 -11.343 5.615 1.00 0.00 N ATOM 807 CZ ARG A 112 3.075 -12.419 5.273 1.00 0.00 C ATOM 808 NH1 ARG A 112 2.881 -12.709 3.994 1.00 0.00 N ATOM 809 NH2 ARG A 112 2.569 -13.209 6.212 1.00 0.00 N ATOM 0 H ARG A 112 6.725 -6.743 5.755 1.00 0.00 H new ATOM 0 HA ARG A 112 7.074 -9.144 4.123 1.00 0.00 H new ATOM 0 HB2 ARG A 112 4.868 -7.079 4.451 1.00 0.00 H new ATOM 0 HB3 ARG A 112 4.806 -8.342 3.238 1.00 0.00 H new ATOM 0 HG2 ARG A 112 5.305 -9.141 6.092 1.00 0.00 H new ATOM 0 HG3 ARG A 112 3.687 -8.643 5.640 1.00 0.00 H new ATOM 0 HD2 ARG A 112 3.701 -10.324 3.789 1.00 0.00 H new ATOM 0 HD3 ARG A 112 5.303 -10.836 4.278 1.00 0.00 H new ATOM 0 HE ARG A 112 3.908 -11.149 6.608 1.00 0.00 H new ATOM 0 HH11 ARG A 112 3.270 -12.105 3.270 1.00 0.00 H new ATOM 0 HH12 ARG A 112 2.343 -13.536 3.734 1.00 0.00 H new ATOM 0 HH21 ARG A 112 2.717 -12.990 7.197 1.00 0.00 H new ATOM 0 HH22 ARG A 112 2.032 -14.035 5.948 1.00 0.00 H new ATOM 823 N LYS A 113 8.277 -7.907 2.306 1.00 0.00 N ATOM 824 CA LYS A 113 8.836 -7.314 1.097 1.00 0.00 C ATOM 825 C LYS A 113 8.060 -7.760 -0.138 1.00 0.00 C ATOM 826 O LYS A 113 8.644 -8.032 -1.187 1.00 0.00 O ATOM 827 CB LYS A 113 10.311 -7.698 0.952 1.00 0.00 C ATOM 828 CG LYS A 113 11.051 -6.884 -0.096 1.00 0.00 C ATOM 829 CD LYS A 113 12.180 -7.682 -0.726 1.00 0.00 C ATOM 830 CE LYS A 113 13.323 -6.779 -1.164 1.00 0.00 C ATOM 831 NZ LYS A 113 14.002 -6.141 -0.003 1.00 0.00 N ATOM 0 H LYS A 113 8.771 -8.736 2.636 1.00 0.00 H new ATOM 0 HA LYS A 113 8.755 -6.230 1.183 1.00 0.00 H new ATOM 0 HB2 LYS A 113 10.807 -7.572 1.915 1.00 0.00 H new ATOM 0 HB3 LYS A 113 10.379 -8.755 0.694 1.00 0.00 H new ATOM 0 HG2 LYS A 113 10.353 -6.565 -0.870 1.00 0.00 H new ATOM 0 HG3 LYS A 113 11.454 -5.980 0.361 1.00 0.00 H new ATOM 0 HD2 LYS A 113 12.549 -8.418 -0.012 1.00 0.00 H new ATOM 0 HD3 LYS A 113 11.801 -8.234 -1.586 1.00 0.00 H new ATOM 0 HE2 LYS A 113 14.048 -7.361 -1.734 1.00 0.00 H new ATOM 0 HE3 LYS A 113 12.940 -6.006 -1.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 113 14.973 -5.882 -0.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 113 13.480 -5.286 0.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 113 14.028 -6.809 0.794 1.00 0.00 H new ATOM 845 N VAL A 114 6.739 -7.833 -0.006 1.00 0.00 N ATOM 846 CA VAL A 114 5.882 -8.244 -1.112 1.00 0.00 C ATOM 847 C VAL A 114 4.518 -7.568 -1.031 1.00 0.00 C ATOM 848 O VAL A 114 4.224 -6.852 -0.073 1.00 0.00 O ATOM 849 CB VAL A 114 5.685 -9.772 -1.132 1.00 0.00 C ATOM 850 CG1 VAL A 114 7.019 -10.480 -1.308 1.00 0.00 C ATOM 851 CG2 VAL A 114 4.990 -10.235 0.140 1.00 0.00 C ATOM 0 H VAL A 114 6.239 -7.613 0.856 1.00 0.00 H new ATOM 0 HA VAL A 114 6.382 -7.938 -2.031 1.00 0.00 H new ATOM 0 HB VAL A 114 5.050 -10.029 -1.980 1.00 0.00 H new ATOM 0 HG11 VAL A 114 6.860 -11.558 -1.320 1.00 0.00 H new ATOM 0 HG12 VAL A 114 7.474 -10.170 -2.249 1.00 0.00 H new ATOM 0 HG13 VAL A 114 7.681 -10.220 -0.482 1.00 0.00 H new ATOM 0 HG21 VAL A 114 4.859 -11.317 0.110 1.00 0.00 H new ATOM 0 HG22 VAL A 114 5.597 -9.967 1.005 1.00 0.00 H new ATOM 0 HG23 VAL A 114 4.015 -9.753 0.218 1.00 0.00 H new ATOM 861 N CYS A 115 3.688 -7.799 -2.042 1.00 0.00 N ATOM 862 CA CYS A 115 2.354 -7.213 -2.087 1.00 0.00 C ATOM 863 C CYS A 115 1.373 -8.029 -1.250 1.00 0.00 C ATOM 864 O CYS A 115 1.203 -9.232 -1.446 1.00 0.00 O ATOM 865 CB CYS A 115 1.860 -7.127 -3.533 1.00 0.00 C ATOM 866 SG CYS A 115 0.567 -5.873 -3.803 1.00 0.00 S ATOM 0 H CYS A 115 3.916 -8.389 -2.842 1.00 0.00 H new ATOM 0 HA CYS A 115 2.412 -6.208 -1.670 1.00 0.00 H new ATOM 0 HB2 CYS A 115 2.707 -6.906 -4.183 1.00 0.00 H new ATOM 0 HB3 CYS A 115 1.474 -8.101 -3.833 1.00 0.00 H new ATOM 0 HG CYS A 115 0.753 -4.876 -2.990 1.00 0.00 H new ATOM 871 N PRO A 116 0.711 -7.359 -0.295 1.00 0.00 N ATOM 872 CA PRO A 116 -0.265 -8.001 0.591 1.00 0.00 C ATOM 873 C PRO A 116 -1.538 -8.405 -0.146 1.00 0.00 C ATOM 874 O PRO A 116 -2.523 -8.811 0.473 1.00 0.00 O ATOM 875 CB PRO A 116 -0.568 -6.918 1.629 1.00 0.00 C ATOM 876 CG PRO A 116 -0.273 -5.634 0.934 1.00 0.00 C ATOM 877 CD PRO A 116 0.864 -5.923 -0.006 1.00 0.00 C ATOM 0 HA PRO A 116 0.120 -8.926 1.021 1.00 0.00 H new ATOM 0 HB2 PRO A 116 -1.607 -6.962 1.955 1.00 0.00 H new ATOM 0 HB3 PRO A 116 0.051 -7.038 2.518 1.00 0.00 H new ATOM 0 HG2 PRO A 116 -1.147 -5.275 0.390 1.00 0.00 H new ATOM 0 HG3 PRO A 116 -0.001 -4.857 1.649 1.00 0.00 H new ATOM 0 HD2 PRO A 116 0.799 -5.321 -0.913 1.00 0.00 H new ATOM 0 HD3 PRO A 116 1.829 -5.706 0.452 1.00 0.00 H new ATOM 885 N LEU A 117 -1.511 -8.291 -1.469 1.00 0.00 N ATOM 886 CA LEU A 117 -2.664 -8.645 -2.290 1.00 0.00 C ATOM 887 C LEU A 117 -2.323 -9.785 -3.245 1.00 0.00 C ATOM 888 O LEU A 117 -2.850 -10.891 -3.121 1.00 0.00 O ATOM 889 CB LEU A 117 -3.144 -7.428 -3.082 1.00 0.00 C ATOM 890 CG LEU A 117 -4.158 -6.526 -2.378 1.00 0.00 C ATOM 891 CD1 LEU A 117 -4.312 -5.211 -3.126 1.00 0.00 C ATOM 892 CD2 LEU A 117 -5.501 -7.231 -2.252 1.00 0.00 C ATOM 0 H LEU A 117 -0.704 -7.957 -1.996 1.00 0.00 H new ATOM 0 HA LEU A 117 -3.463 -8.977 -1.627 1.00 0.00 H new ATOM 0 HB2 LEU A 117 -2.275 -6.826 -3.347 1.00 0.00 H new ATOM 0 HB3 LEU A 117 -3.586 -7.778 -4.015 1.00 0.00 H new ATOM 0 HG LEU A 117 -3.789 -6.309 -1.376 1.00 0.00 H new ATOM 0 HD11 LEU A 117 -5.038 -4.582 -2.610 1.00 0.00 H new ATOM 0 HD12 LEU A 117 -3.350 -4.699 -3.164 1.00 0.00 H new ATOM 0 HD13 LEU A 117 -4.659 -5.408 -4.140 1.00 0.00 H new ATOM 0 HD21 LEU A 117 -6.211 -6.575 -1.749 1.00 0.00 H new ATOM 0 HD22 LEU A 117 -5.877 -7.478 -3.245 1.00 0.00 H new ATOM 0 HD23 LEU A 117 -5.379 -8.146 -1.672 1.00 0.00 H new ATOM 904 N CYS A 118 -1.437 -9.509 -4.196 1.00 0.00 N ATOM 905 CA CYS A 118 -1.023 -10.510 -5.171 1.00 0.00 C ATOM 906 C CYS A 118 0.112 -11.369 -4.620 1.00 0.00 C ATOM 907 O CYS A 118 0.436 -12.418 -5.175 1.00 0.00 O ATOM 908 CB CYS A 118 -0.582 -9.835 -6.471 1.00 0.00 C ATOM 909 SG CYS A 118 0.740 -8.601 -6.257 1.00 0.00 S ATOM 0 H CYS A 118 -0.991 -8.599 -4.312 1.00 0.00 H new ATOM 0 HA CYS A 118 -1.877 -11.155 -5.377 1.00 0.00 H new ATOM 0 HB2 CYS A 118 -0.240 -10.601 -7.168 1.00 0.00 H new ATOM 0 HB3 CYS A 118 -1.445 -9.351 -6.928 1.00 0.00 H new ATOM 0 HG CYS A 118 0.328 -7.656 -5.465 1.00 0.00 H new ATOM 914 N ASN A 119 0.712 -10.915 -3.525 1.00 0.00 N ATOM 915 CA ASN A 119 1.811 -11.641 -2.899 1.00 0.00 C ATOM 916 C ASN A 119 2.981 -11.796 -3.866 1.00 0.00 C ATOM 917 O ASN A 119 3.531 -12.886 -4.020 1.00 0.00 O ATOM 918 CB ASN A 119 1.338 -13.018 -2.428 1.00 0.00 C ATOM 919 CG ASN A 119 2.351 -13.701 -1.530 1.00 0.00 C ATOM 920 OD1 ASN A 119 2.716 -13.178 -0.477 1.00 0.00 O ATOM 921 ND2 ASN A 119 2.810 -14.877 -1.943 1.00 0.00 N ATOM 0 H ASN A 119 0.456 -10.048 -3.053 1.00 0.00 H new ATOM 0 HA ASN A 119 2.149 -11.066 -2.037 1.00 0.00 H new ATOM 0 HB2 ASN A 119 0.395 -12.911 -1.892 1.00 0.00 H new ATOM 0 HB3 ASN A 119 1.142 -13.648 -3.295 1.00 0.00 H new ATOM 0 HD21 ASN A 119 3.493 -15.384 -1.380 1.00 0.00 H new ATOM 0 HD22 ASN A 119 2.479 -15.273 -2.823 1.00 0.00 H new ATOM 928 N MET A 120 3.356 -10.698 -4.514 1.00 0.00 N ATOM 929 CA MET A 120 4.461 -10.712 -5.465 1.00 0.00 C ATOM 930 C MET A 120 5.630 -9.876 -4.952 1.00 0.00 C ATOM 931 O MET A 120 5.460 -8.947 -4.163 1.00 0.00 O ATOM 932 CB MET A 120 4.000 -10.184 -6.824 1.00 0.00 C ATOM 933 CG MET A 120 3.314 -11.235 -7.683 1.00 0.00 C ATOM 934 SD MET A 120 4.351 -12.681 -7.971 1.00 0.00 S ATOM 935 CE MET A 120 3.387 -13.956 -7.163 1.00 0.00 C ATOM 0 H MET A 120 2.911 -9.788 -4.398 1.00 0.00 H new ATOM 0 HA MET A 120 4.796 -11.743 -5.579 1.00 0.00 H new ATOM 0 HB2 MET A 120 3.315 -9.351 -6.668 1.00 0.00 H new ATOM 0 HB3 MET A 120 4.862 -9.791 -7.364 1.00 0.00 H new ATOM 0 HG2 MET A 120 2.389 -11.547 -7.199 1.00 0.00 H new ATOM 0 HG3 MET A 120 3.039 -10.793 -8.641 1.00 0.00 H new ATOM 0 HE1 MET A 120 4.056 -14.711 -6.750 1.00 0.00 H new ATOM 0 HE2 MET A 120 2.799 -13.513 -6.359 1.00 0.00 H new ATOM 0 HE3 MET A 120 2.719 -14.421 -7.888 1.00 0.00 H new ATOM 945 N PRO A 121 6.845 -10.212 -5.409 1.00 0.00 N ATOM 946 CA PRO A 121 8.065 -9.504 -5.010 1.00 0.00 C ATOM 947 C PRO A 121 8.131 -8.094 -5.585 1.00 0.00 C ATOM 948 O PRO A 121 8.327 -7.911 -6.786 1.00 0.00 O ATOM 949 CB PRO A 121 9.184 -10.372 -5.591 1.00 0.00 C ATOM 950 CG PRO A 121 8.556 -11.081 -6.740 1.00 0.00 C ATOM 951 CD PRO A 121 7.122 -11.309 -6.352 1.00 0.00 C ATOM 0 HA PRO A 121 8.126 -9.373 -3.930 1.00 0.00 H new ATOM 0 HB2 PRO A 121 10.029 -9.764 -5.915 1.00 0.00 H new ATOM 0 HB3 PRO A 121 9.563 -11.076 -4.851 1.00 0.00 H new ATOM 0 HG2 PRO A 121 8.624 -10.485 -7.650 1.00 0.00 H new ATOM 0 HG3 PRO A 121 9.061 -12.026 -6.939 1.00 0.00 H new ATOM 0 HD2 PRO A 121 6.461 -11.271 -7.218 1.00 0.00 H new ATOM 0 HD3 PRO A 121 6.982 -12.284 -5.886 1.00 0.00 H new