USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=9 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 156:sc= -0.885 USER MOD Set 1.2: A 98 HIS :FLIP no HE2:sc= -1.79 F(o=-5.7,f=-4.8) USER MOD Set 1.3: A 115 CYS SG : rot 50:sc= -1.03 USER MOD Set 1.4: A 118 CYS SG : rot -54:sc= -1.06 USER MOD Set 2.1: A 78 CYS SG : rot 84:sc= 0.0956 USER MOD Set 2.2: A 81 CYS SG : rot -62:sc= -0.897 USER MOD Set 2.3: A 101 HIS : no HE2:sc= -0.292 K(o=-2.6,f=-4.2) USER MOD Set 2.4: A 104 CYS SG : rot -172:sc= -1.49 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 94 CYS SG : rot 128:sc= 0.0671 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 113 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 119 ASN : amide:sc= 0 X(o=0,f=-0.0094) USER MOD Single : A 120 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 225 N LEU A 77 -10.786 -1.199 -0.915 1.00 0.00 N ATOM 226 CA LEU A 77 -10.236 -0.729 0.352 1.00 0.00 C ATOM 227 C LEU A 77 -8.850 -1.318 0.595 1.00 0.00 C ATOM 228 O LEU A 77 -8.542 -2.419 0.137 1.00 0.00 O ATOM 229 CB LEU A 77 -11.170 -1.101 1.505 1.00 0.00 C ATOM 230 CG LEU A 77 -12.658 -1.186 1.163 1.00 0.00 C ATOM 231 CD1 LEU A 77 -13.074 -0.008 0.296 1.00 0.00 C ATOM 232 CD2 LEU A 77 -12.970 -2.502 0.466 1.00 0.00 C ATOM 0 HA LEU A 77 -10.146 0.356 0.301 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -10.854 -2.064 1.906 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -11.042 -0.367 2.301 1.00 0.00 H new ATOM 0 HG LEU A 77 -13.228 -1.146 2.091 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -14.136 -0.085 0.063 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -12.887 0.922 0.832 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -12.498 -0.016 -0.629 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -14.033 -2.546 0.230 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -12.391 -2.572 -0.455 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -12.710 -3.332 1.123 1.00 0.00 H new ATOM 244 N CYS A 78 -8.017 -0.579 1.320 1.00 0.00 N ATOM 245 CA CYS A 78 -6.664 -1.027 1.626 1.00 0.00 C ATOM 246 C CYS A 78 -6.658 -2.496 2.039 1.00 0.00 C ATOM 247 O CYS A 78 -7.703 -3.069 2.348 1.00 0.00 O ATOM 248 CB CYS A 78 -6.061 -0.170 2.741 1.00 0.00 C ATOM 249 SG CYS A 78 -4.274 -0.426 2.990 1.00 0.00 S ATOM 0 H CYS A 78 -8.256 0.334 1.707 1.00 0.00 H new ATOM 0 HA CYS A 78 -6.059 -0.918 0.726 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -6.239 0.881 2.513 1.00 0.00 H new ATOM 0 HB3 CYS A 78 -6.582 -0.387 3.674 1.00 0.00 H new ATOM 0 HG CYS A 78 -3.609 0.299 2.140 1.00 0.00 H new ATOM 254 N ALA A 79 -5.474 -3.099 2.042 1.00 0.00 N ATOM 255 CA ALA A 79 -5.332 -4.500 2.420 1.00 0.00 C ATOM 256 C ALA A 79 -4.667 -4.636 3.785 1.00 0.00 C ATOM 257 O ALA A 79 -4.989 -5.539 4.557 1.00 0.00 O ATOM 258 CB ALA A 79 -4.534 -5.252 1.365 1.00 0.00 C ATOM 0 H ALA A 79 -4.600 -2.640 1.787 1.00 0.00 H new ATOM 0 HA ALA A 79 -6.329 -4.936 2.486 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -4.435 -6.297 1.660 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -5.050 -5.192 0.407 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -3.544 -4.806 1.272 1.00 0.00 H new ATOM 264 N VAL A 80 -3.736 -3.733 4.078 1.00 0.00 N ATOM 265 CA VAL A 80 -3.026 -3.752 5.351 1.00 0.00 C ATOM 266 C VAL A 80 -3.939 -3.330 6.496 1.00 0.00 C ATOM 267 O VAL A 80 -4.196 -4.104 7.418 1.00 0.00 O ATOM 268 CB VAL A 80 -1.795 -2.826 5.321 1.00 0.00 C ATOM 269 CG1 VAL A 80 -1.110 -2.804 6.679 1.00 0.00 C ATOM 270 CG2 VAL A 80 -0.826 -3.263 4.233 1.00 0.00 C ATOM 0 H VAL A 80 -3.456 -2.979 3.450 1.00 0.00 H new ATOM 0 HA VAL A 80 -2.695 -4.778 5.514 1.00 0.00 H new ATOM 0 HB VAL A 80 -2.129 -1.814 5.093 1.00 0.00 H new ATOM 0 HG11 VAL A 80 -0.243 -2.145 6.638 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -1.808 -2.440 7.433 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -0.788 -3.812 6.940 1.00 0.00 H new ATOM 0 HG21 VAL A 80 0.037 -2.598 4.226 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -0.496 -4.284 4.428 1.00 0.00 H new ATOM 0 HG23 VAL A 80 -1.324 -3.221 3.264 1.00 0.00 H new ATOM 280 N CYS A 81 -4.427 -2.095 6.431 1.00 0.00 N ATOM 281 CA CYS A 81 -5.313 -1.568 7.463 1.00 0.00 C ATOM 282 C CYS A 81 -6.768 -1.913 7.159 1.00 0.00 C ATOM 283 O CYS A 81 -7.608 -1.957 8.059 1.00 0.00 O ATOM 284 CB CYS A 81 -5.150 -0.051 7.576 1.00 0.00 C ATOM 285 SG CYS A 81 -5.792 0.875 6.145 1.00 0.00 S ATOM 0 H CYS A 81 -4.224 -1.441 5.675 1.00 0.00 H new ATOM 0 HA CYS A 81 -5.040 -2.029 8.412 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -5.660 0.292 8.476 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -4.092 0.182 7.701 1.00 0.00 H new ATOM 0 HG CYS A 81 -5.135 0.533 5.077 1.00 0.00 H new ATOM 290 N LEU A 82 -7.058 -2.159 5.886 1.00 0.00 N ATOM 291 CA LEU A 82 -8.412 -2.501 5.463 1.00 0.00 C ATOM 292 C LEU A 82 -9.364 -1.330 5.684 1.00 0.00 C ATOM 293 O LEU A 82 -10.405 -1.478 6.322 1.00 0.00 O ATOM 294 CB LEU A 82 -8.910 -3.730 6.225 1.00 0.00 C ATOM 295 CG LEU A 82 -8.053 -4.990 6.101 1.00 0.00 C ATOM 296 CD1 LEU A 82 -8.439 -6.005 7.166 1.00 0.00 C ATOM 297 CD2 LEU A 82 -8.190 -5.594 4.712 1.00 0.00 C ATOM 0 H LEU A 82 -6.375 -2.128 5.129 1.00 0.00 H new ATOM 0 HA LEU A 82 -8.387 -2.728 4.397 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -8.988 -3.471 7.281 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -9.917 -3.964 5.879 1.00 0.00 H new ATOM 0 HG LEU A 82 -7.010 -4.713 6.253 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -7.819 -6.895 7.062 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -8.288 -5.571 8.154 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -9.488 -6.278 7.046 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -7.573 -6.490 4.642 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -9.232 -5.856 4.530 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -7.863 -4.869 3.966 1.00 0.00 H new ATOM 309 N GLU A 83 -9.000 -0.169 5.149 1.00 0.00 N ATOM 310 CA GLU A 83 -9.824 1.026 5.287 1.00 0.00 C ATOM 311 C GLU A 83 -9.945 1.760 3.955 1.00 0.00 C ATOM 312 O GLU A 83 -8.998 1.805 3.170 1.00 0.00 O ATOM 313 CB GLU A 83 -9.232 1.961 6.345 1.00 0.00 C ATOM 314 CG GLU A 83 -9.534 1.535 7.771 1.00 0.00 C ATOM 315 CD GLU A 83 -11.020 1.512 8.071 1.00 0.00 C ATOM 316 OE1 GLU A 83 -11.586 2.591 8.344 1.00 0.00 O ATOM 317 OE2 GLU A 83 -11.617 0.416 8.033 1.00 0.00 O ATOM 0 H GLU A 83 -8.141 -0.031 4.617 1.00 0.00 H new ATOM 0 HA GLU A 83 -10.820 0.715 5.603 1.00 0.00 H new ATOM 0 HB2 GLU A 83 -8.151 2.010 6.211 1.00 0.00 H new ATOM 0 HB3 GLU A 83 -9.619 2.967 6.186 1.00 0.00 H new ATOM 0 HG2 GLU A 83 -9.117 0.543 7.946 1.00 0.00 H new ATOM 0 HG3 GLU A 83 -9.038 2.216 8.462 1.00 0.00 H new ATOM 324 N ASP A 84 -11.118 2.334 3.708 1.00 0.00 N ATOM 325 CA ASP A 84 -11.365 3.066 2.471 1.00 0.00 C ATOM 326 C ASP A 84 -10.255 4.079 2.209 1.00 0.00 C ATOM 327 O ASP A 84 -10.072 5.027 2.973 1.00 0.00 O ATOM 328 CB ASP A 84 -12.717 3.778 2.536 1.00 0.00 C ATOM 329 CG ASP A 84 -12.957 4.443 3.877 1.00 0.00 C ATOM 330 OD1 ASP A 84 -12.105 5.253 4.298 1.00 0.00 O ATOM 331 OD2 ASP A 84 -13.997 4.154 4.506 1.00 0.00 O ATOM 0 H ASP A 84 -11.912 2.306 4.348 1.00 0.00 H new ATOM 0 HA ASP A 84 -11.380 2.349 1.650 1.00 0.00 H new ATOM 0 HB2 ASP A 84 -12.767 4.529 1.747 1.00 0.00 H new ATOM 0 HB3 ASP A 84 -13.513 3.059 2.343 1.00 0.00 H new ATOM 336 N PHE A 85 -9.516 3.872 1.124 1.00 0.00 N ATOM 337 CA PHE A 85 -8.422 4.766 0.761 1.00 0.00 C ATOM 338 C PHE A 85 -8.890 6.218 0.743 1.00 0.00 C ATOM 339 O PHE A 85 -10.089 6.496 0.730 1.00 0.00 O ATOM 340 CB PHE A 85 -7.855 4.384 -0.608 1.00 0.00 C ATOM 341 CG PHE A 85 -6.952 3.184 -0.569 1.00 0.00 C ATOM 342 CD1 PHE A 85 -5.693 3.267 0.002 1.00 0.00 C ATOM 343 CD2 PHE A 85 -7.363 1.974 -1.104 1.00 0.00 C ATOM 344 CE1 PHE A 85 -4.859 2.164 0.040 1.00 0.00 C ATOM 345 CE2 PHE A 85 -6.534 0.868 -1.069 1.00 0.00 C ATOM 346 CZ PHE A 85 -5.281 0.964 -0.498 1.00 0.00 C ATOM 0 H PHE A 85 -9.655 3.093 0.481 1.00 0.00 H new ATOM 0 HA PHE A 85 -7.638 4.664 1.512 1.00 0.00 H new ATOM 0 HB2 PHE A 85 -8.680 4.186 -1.292 1.00 0.00 H new ATOM 0 HB3 PHE A 85 -7.302 5.232 -1.013 1.00 0.00 H new ATOM 0 HD1 PHE A 85 -5.358 4.204 0.423 1.00 0.00 H new ATOM 0 HD2 PHE A 85 -8.342 1.894 -1.553 1.00 0.00 H new ATOM 0 HE1 PHE A 85 -3.880 2.241 0.489 1.00 0.00 H new ATOM 0 HE2 PHE A 85 -6.867 -0.070 -1.488 1.00 0.00 H new ATOM 0 HZ PHE A 85 -4.631 0.102 -0.472 1.00 0.00 H new ATOM 356 N LYS A 86 -7.934 7.141 0.744 1.00 0.00 N ATOM 357 CA LYS A 86 -8.245 8.565 0.727 1.00 0.00 C ATOM 358 C LYS A 86 -7.322 9.313 -0.230 1.00 0.00 C ATOM 359 O LYS A 86 -6.135 9.009 -0.349 1.00 0.00 O ATOM 360 CB LYS A 86 -8.121 9.152 2.135 1.00 0.00 C ATOM 361 CG LYS A 86 -6.692 9.209 2.646 1.00 0.00 C ATOM 362 CD LYS A 86 -6.585 10.046 3.910 1.00 0.00 C ATOM 363 CE LYS A 86 -7.019 9.260 5.138 1.00 0.00 C ATOM 364 NZ LYS A 86 -7.416 10.156 6.258 1.00 0.00 N ATOM 0 H LYS A 86 -6.937 6.928 0.756 1.00 0.00 H new ATOM 0 HA LYS A 86 -9.271 8.683 0.380 1.00 0.00 H new ATOM 0 HB2 LYS A 86 -8.540 10.158 2.138 1.00 0.00 H new ATOM 0 HB3 LYS A 86 -8.720 8.555 2.823 1.00 0.00 H new ATOM 0 HG2 LYS A 86 -6.336 8.199 2.846 1.00 0.00 H new ATOM 0 HG3 LYS A 86 -6.045 9.628 1.875 1.00 0.00 H new ATOM 0 HD2 LYS A 86 -5.557 10.384 4.038 1.00 0.00 H new ATOM 0 HD3 LYS A 86 -7.204 10.938 3.810 1.00 0.00 H new ATOM 0 HE2 LYS A 86 -7.856 8.612 4.877 1.00 0.00 H new ATOM 0 HE3 LYS A 86 -6.204 8.613 5.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 -7.705 9.582 7.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 -6.610 10.757 6.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 -8.211 10.756 5.958 1.00 0.00 H new ATOM 378 N PRO A 87 -7.877 10.314 -0.928 1.00 0.00 N ATOM 379 CA PRO A 87 -7.120 11.127 -1.885 1.00 0.00 C ATOM 380 C PRO A 87 -6.106 12.036 -1.199 1.00 0.00 C ATOM 381 O PRO A 87 -5.007 12.251 -1.709 1.00 0.00 O ATOM 382 CB PRO A 87 -8.202 11.959 -2.578 1.00 0.00 C ATOM 383 CG PRO A 87 -9.314 12.033 -1.589 1.00 0.00 C ATOM 384 CD PRO A 87 -9.286 10.731 -0.837 1.00 0.00 C ATOM 0 HA PRO A 87 -6.534 10.512 -2.568 1.00 0.00 H new ATOM 0 HB2 PRO A 87 -7.834 12.952 -2.835 1.00 0.00 H new ATOM 0 HB3 PRO A 87 -8.528 11.490 -3.506 1.00 0.00 H new ATOM 0 HG2 PRO A 87 -9.179 12.877 -0.913 1.00 0.00 H new ATOM 0 HG3 PRO A 87 -10.272 12.175 -2.089 1.00 0.00 H new ATOM 0 HD2 PRO A 87 -9.601 10.858 0.199 1.00 0.00 H new ATOM 0 HD3 PRO A 87 -9.953 9.994 -1.285 1.00 0.00 H new ATOM 392 N ARG A 88 -6.484 12.568 -0.041 1.00 0.00 N ATOM 393 CA ARG A 88 -5.607 13.455 0.714 1.00 0.00 C ATOM 394 C ARG A 88 -4.196 12.880 0.801 1.00 0.00 C ATOM 395 O ARG A 88 -3.211 13.611 0.700 1.00 0.00 O ATOM 396 CB ARG A 88 -6.164 13.681 2.121 1.00 0.00 C ATOM 397 CG ARG A 88 -7.117 14.862 2.216 1.00 0.00 C ATOM 398 CD ARG A 88 -6.364 16.182 2.256 1.00 0.00 C ATOM 399 NE ARG A 88 -5.732 16.413 3.552 1.00 0.00 N ATOM 400 CZ ARG A 88 -5.106 17.540 3.874 1.00 0.00 C ATOM 401 NH1 ARG A 88 -5.030 18.533 2.999 1.00 0.00 N ATOM 402 NH2 ARG A 88 -4.555 17.674 5.073 1.00 0.00 N ATOM 0 H ARG A 88 -7.391 12.400 0.394 1.00 0.00 H new ATOM 0 HA ARG A 88 -5.560 14.410 0.191 1.00 0.00 H new ATOM 0 HB2 ARG A 88 -6.683 12.779 2.447 1.00 0.00 H new ATOM 0 HB3 ARG A 88 -5.334 13.838 2.810 1.00 0.00 H new ATOM 0 HG2 ARG A 88 -7.795 14.854 1.362 1.00 0.00 H new ATOM 0 HG3 ARG A 88 -7.731 14.765 3.111 1.00 0.00 H new ATOM 0 HD2 ARG A 88 -5.603 16.189 1.475 1.00 0.00 H new ATOM 0 HD3 ARG A 88 -7.052 16.999 2.038 1.00 0.00 H new ATOM 0 HE ARG A 88 -5.773 15.669 4.248 1.00 0.00 H new ATOM 0 HH11 ARG A 88 -5.453 18.433 2.076 1.00 0.00 H new ATOM 0 HH12 ARG A 88 -4.549 19.397 3.249 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -4.612 16.912 5.748 1.00 0.00 H new ATOM 0 HH22 ARG A 88 -4.075 18.539 5.320 1.00 0.00 H new ATOM 416 N ASP A 89 -4.108 11.568 0.988 1.00 0.00 N ATOM 417 CA ASP A 89 -2.818 10.895 1.087 1.00 0.00 C ATOM 418 C ASP A 89 -2.236 10.628 -0.297 1.00 0.00 C ATOM 419 O ASP A 89 -2.956 10.636 -1.295 1.00 0.00 O ATOM 420 CB ASP A 89 -2.962 9.581 1.856 1.00 0.00 C ATOM 421 CG ASP A 89 -1.667 9.150 2.515 1.00 0.00 C ATOM 422 OD1 ASP A 89 -1.275 9.778 3.522 1.00 0.00 O ATOM 423 OD2 ASP A 89 -1.044 8.185 2.025 1.00 0.00 O ATOM 0 H ASP A 89 -4.914 10.949 1.074 1.00 0.00 H new ATOM 0 HA ASP A 89 -2.135 11.550 1.628 1.00 0.00 H new ATOM 0 HB2 ASP A 89 -3.734 9.692 2.617 1.00 0.00 H new ATOM 0 HB3 ASP A 89 -3.297 8.799 1.174 1.00 0.00 H new ATOM 428 N GLU A 90 -0.929 10.393 -0.349 1.00 0.00 N ATOM 429 CA GLU A 90 -0.251 10.125 -1.612 1.00 0.00 C ATOM 430 C GLU A 90 -0.296 8.637 -1.949 1.00 0.00 C ATOM 431 O GLU A 90 0.741 7.980 -2.046 1.00 0.00 O ATOM 432 CB GLU A 90 1.202 10.601 -1.548 1.00 0.00 C ATOM 433 CG GLU A 90 1.343 12.101 -1.351 1.00 0.00 C ATOM 434 CD GLU A 90 2.626 12.478 -0.637 1.00 0.00 C ATOM 435 OE1 GLU A 90 3.686 11.916 -0.985 1.00 0.00 O ATOM 436 OE2 GLU A 90 2.571 13.335 0.269 1.00 0.00 O ATOM 0 H GLU A 90 -0.319 10.383 0.468 1.00 0.00 H new ATOM 0 HA GLU A 90 -0.771 10.674 -2.397 1.00 0.00 H new ATOM 0 HB2 GLU A 90 1.708 10.087 -0.731 1.00 0.00 H new ATOM 0 HB3 GLU A 90 1.710 10.315 -2.469 1.00 0.00 H new ATOM 0 HG2 GLU A 90 1.313 12.595 -2.322 1.00 0.00 H new ATOM 0 HG3 GLU A 90 0.492 12.470 -0.779 1.00 0.00 H new ATOM 443 N LEU A 91 -1.504 8.113 -2.126 1.00 0.00 N ATOM 444 CA LEU A 91 -1.685 6.703 -2.451 1.00 0.00 C ATOM 445 C LEU A 91 -0.591 6.217 -3.396 1.00 0.00 C ATOM 446 O LEU A 91 -0.554 6.595 -4.567 1.00 0.00 O ATOM 447 CB LEU A 91 -3.059 6.479 -3.085 1.00 0.00 C ATOM 448 CG LEU A 91 -4.258 7.001 -2.292 1.00 0.00 C ATOM 449 CD1 LEU A 91 -5.518 6.962 -3.142 1.00 0.00 C ATOM 450 CD2 LEU A 91 -4.447 6.191 -1.018 1.00 0.00 C ATOM 0 H LEU A 91 -2.372 8.643 -2.050 1.00 0.00 H new ATOM 0 HA LEU A 91 -1.620 6.131 -1.526 1.00 0.00 H new ATOM 0 HB2 LEU A 91 -3.065 6.952 -4.067 1.00 0.00 H new ATOM 0 HB3 LEU A 91 -3.193 5.409 -3.245 1.00 0.00 H new ATOM 0 HG LEU A 91 -4.063 8.037 -2.015 1.00 0.00 H new ATOM 0 HD11 LEU A 91 -6.361 7.337 -2.561 1.00 0.00 H new ATOM 0 HD12 LEU A 91 -5.380 7.585 -4.026 1.00 0.00 H new ATOM 0 HD13 LEU A 91 -5.718 5.936 -3.450 1.00 0.00 H new ATOM 0 HD21 LEU A 91 -5.304 6.576 -0.466 1.00 0.00 H new ATOM 0 HD22 LEU A 91 -4.620 5.146 -1.274 1.00 0.00 H new ATOM 0 HD23 LEU A 91 -3.552 6.270 -0.400 1.00 0.00 H new ATOM 462 N GLY A 92 0.299 5.374 -2.880 1.00 0.00 N ATOM 463 CA GLY A 92 1.380 4.848 -3.692 1.00 0.00 C ATOM 464 C GLY A 92 0.953 3.657 -4.526 1.00 0.00 C ATOM 465 O GLY A 92 0.603 2.607 -3.986 1.00 0.00 O ATOM 0 H GLY A 92 0.290 5.046 -1.914 1.00 0.00 H new ATOM 0 HA2 GLY A 92 1.751 5.634 -4.350 1.00 0.00 H new ATOM 0 HA3 GLY A 92 2.207 4.556 -3.045 1.00 0.00 H new ATOM 469 N ILE A 93 0.979 3.820 -5.844 1.00 0.00 N ATOM 470 CA ILE A 93 0.590 2.749 -6.754 1.00 0.00 C ATOM 471 C ILE A 93 1.763 1.817 -7.039 1.00 0.00 C ATOM 472 O ILE A 93 2.886 2.268 -7.267 1.00 0.00 O ATOM 473 CB ILE A 93 0.057 3.307 -8.086 1.00 0.00 C ATOM 474 CG1 ILE A 93 -1.190 4.160 -7.845 1.00 0.00 C ATOM 475 CG2 ILE A 93 -0.249 2.172 -9.052 1.00 0.00 C ATOM 476 CD1 ILE A 93 -0.885 5.620 -7.598 1.00 0.00 C ATOM 0 H ILE A 93 1.265 4.683 -6.306 1.00 0.00 H new ATOM 0 HA ILE A 93 -0.205 2.189 -6.261 1.00 0.00 H new ATOM 0 HB ILE A 93 0.826 3.939 -8.531 1.00 0.00 H new ATOM 0 HG12 ILE A 93 -1.850 4.076 -8.708 1.00 0.00 H new ATOM 0 HG13 ILE A 93 -1.733 3.761 -6.989 1.00 0.00 H new ATOM 0 HG21 ILE A 93 -0.625 2.583 -9.989 1.00 0.00 H new ATOM 0 HG22 ILE A 93 0.660 1.603 -9.244 1.00 0.00 H new ATOM 0 HG23 ILE A 93 -1.002 1.516 -8.616 1.00 0.00 H new ATOM 0 HD11 ILE A 93 -1.816 6.164 -7.435 1.00 0.00 H new ATOM 0 HD12 ILE A 93 -0.250 5.715 -6.717 1.00 0.00 H new ATOM 0 HD13 ILE A 93 -0.369 6.035 -8.464 1.00 0.00 H new ATOM 488 N CYS A 94 1.495 0.516 -7.026 1.00 0.00 N ATOM 489 CA CYS A 94 2.529 -0.480 -7.284 1.00 0.00 C ATOM 490 C CYS A 94 2.494 -0.935 -8.740 1.00 0.00 C ATOM 491 O CYS A 94 1.472 -0.843 -9.420 1.00 0.00 O ATOM 492 CB CYS A 94 2.349 -1.683 -6.357 1.00 0.00 C ATOM 493 SG CYS A 94 2.755 -1.349 -4.627 1.00 0.00 S ATOM 0 H CYS A 94 0.571 0.126 -6.840 1.00 0.00 H new ATOM 0 HA CYS A 94 3.498 -0.021 -7.089 1.00 0.00 H new ATOM 0 HB2 CYS A 94 1.315 -2.023 -6.417 1.00 0.00 H new ATOM 0 HB3 CYS A 94 2.975 -2.501 -6.715 1.00 0.00 H new ATOM 0 HG CYS A 94 1.760 -1.707 -3.871 1.00 0.00 H new ATOM 499 N PRO A 95 3.637 -1.436 -9.230 1.00 0.00 N ATOM 500 CA PRO A 95 3.764 -1.914 -10.611 1.00 0.00 C ATOM 501 C PRO A 95 2.981 -3.200 -10.853 1.00 0.00 C ATOM 502 O PRO A 95 3.045 -3.782 -11.936 1.00 0.00 O ATOM 503 CB PRO A 95 5.266 -2.165 -10.762 1.00 0.00 C ATOM 504 CG PRO A 95 5.749 -2.423 -9.377 1.00 0.00 C ATOM 505 CD PRO A 95 4.894 -1.575 -8.476 1.00 0.00 C ATOM 0 HA PRO A 95 3.364 -1.199 -11.329 1.00 0.00 H new ATOM 0 HB2 PRO A 95 5.461 -3.016 -11.414 1.00 0.00 H new ATOM 0 HB3 PRO A 95 5.769 -1.304 -11.202 1.00 0.00 H new ATOM 0 HG2 PRO A 95 5.657 -3.479 -9.122 1.00 0.00 H new ATOM 0 HG3 PRO A 95 6.802 -2.161 -9.276 1.00 0.00 H new ATOM 0 HD2 PRO A 95 4.732 -2.052 -7.510 1.00 0.00 H new ATOM 0 HD3 PRO A 95 5.354 -0.607 -8.280 1.00 0.00 H new ATOM 513 N CYS A 96 2.243 -3.638 -9.838 1.00 0.00 N ATOM 514 CA CYS A 96 1.448 -4.856 -9.941 1.00 0.00 C ATOM 515 C CYS A 96 -0.044 -4.534 -9.922 1.00 0.00 C ATOM 516 O CYS A 96 -0.865 -5.367 -9.539 1.00 0.00 O ATOM 517 CB CYS A 96 1.789 -5.810 -8.795 1.00 0.00 C ATOM 518 SG CYS A 96 1.617 -5.075 -7.137 1.00 0.00 S ATOM 0 H CYS A 96 2.179 -3.168 -8.935 1.00 0.00 H new ATOM 0 HA CYS A 96 1.686 -5.338 -10.889 1.00 0.00 H new ATOM 0 HB2 CYS A 96 1.143 -6.685 -8.861 1.00 0.00 H new ATOM 0 HB3 CYS A 96 2.814 -6.160 -8.921 1.00 0.00 H new ATOM 0 HG CYS A 96 1.428 -6.018 -6.262 1.00 0.00 H new ATOM 523 N LYS A 97 -0.387 -3.320 -10.338 1.00 0.00 N ATOM 524 CA LYS A 97 -1.778 -2.887 -10.372 1.00 0.00 C ATOM 525 C LYS A 97 -2.401 -2.949 -8.981 1.00 0.00 C ATOM 526 O LYS A 97 -3.567 -3.315 -8.827 1.00 0.00 O ATOM 527 CB LYS A 97 -2.582 -3.757 -11.341 1.00 0.00 C ATOM 528 CG LYS A 97 -2.167 -3.593 -12.793 1.00 0.00 C ATOM 529 CD LYS A 97 -3.342 -3.791 -13.735 1.00 0.00 C ATOM 530 CE LYS A 97 -2.896 -4.371 -15.069 1.00 0.00 C ATOM 531 NZ LYS A 97 -4.013 -4.422 -16.052 1.00 0.00 N ATOM 0 H LYS A 97 0.281 -2.618 -10.657 1.00 0.00 H new ATOM 0 HA LYS A 97 -1.802 -1.853 -10.717 1.00 0.00 H new ATOM 0 HB2 LYS A 97 -2.470 -4.803 -11.056 1.00 0.00 H new ATOM 0 HB3 LYS A 97 -3.640 -3.512 -11.244 1.00 0.00 H new ATOM 0 HG2 LYS A 97 -1.744 -2.599 -12.941 1.00 0.00 H new ATOM 0 HG3 LYS A 97 -1.383 -4.312 -13.032 1.00 0.00 H new ATOM 0 HD2 LYS A 97 -4.071 -4.457 -13.273 1.00 0.00 H new ATOM 0 HD3 LYS A 97 -3.841 -2.836 -13.901 1.00 0.00 H new ATOM 0 HE2 LYS A 97 -2.083 -3.768 -15.474 1.00 0.00 H new ATOM 0 HE3 LYS A 97 -2.502 -5.375 -14.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 -3.669 -4.823 -16.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 -4.778 -5.018 -15.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 -4.373 -3.461 -16.219 1.00 0.00 H new ATOM 545 N HIS A 98 -1.618 -2.587 -7.970 1.00 0.00 N ATOM 546 CA HIS A 98 -2.094 -2.600 -6.591 1.00 0.00 C ATOM 547 C HIS A 98 -1.687 -1.322 -5.864 1.00 0.00 C ATOM 548 O HIS A 98 -0.515 -0.944 -5.861 1.00 0.00 O ATOM 549 CB HIS A 98 -1.543 -3.819 -5.851 1.00 0.00 C ATOM 550 CG HIS A 98 -2.221 -5.102 -6.223 1.00 0.00 C ATOM 551 ND1 HIS A 98 -3.448 -5.336 -6.743 1.00 0.00 N flip ATOM 552 CD2 HIS A 98 -1.628 -6.337 -6.070 1.00 0.00 C flip ATOM 553 CE1 HIS A 98 -3.574 -6.695 -6.894 1.00 0.00 C flip ATOM 554 NE2 HIS A 98 -2.462 -7.277 -6.482 1.00 0.00 N flip ATOM 0 H HIS A 98 -0.651 -2.281 -8.079 1.00 0.00 H new ATOM 0 HA HIS A 98 -3.182 -2.656 -6.609 1.00 0.00 H new ATOM 0 HB2 HIS A 98 -0.476 -3.908 -6.058 1.00 0.00 H new ATOM 0 HB3 HIS A 98 -1.647 -3.660 -4.778 1.00 0.00 H new ATOM 0 HD1 HIS A 98 -4.149 -4.634 -6.979 1.00 0.00 H new ATOM 0 HD2 HIS A 98 -0.638 -6.510 -5.676 1.00 0.00 H new ATOM 0 HE1 HIS A 98 -4.441 -7.205 -7.286 1.00 0.00 H new ATOM 562 N ALA A 99 -2.662 -0.660 -5.250 1.00 0.00 N ATOM 563 CA ALA A 99 -2.405 0.575 -4.519 1.00 0.00 C ATOM 564 C ALA A 99 -2.491 0.349 -3.013 1.00 0.00 C ATOM 565 O ALA A 99 -3.227 -0.520 -2.547 1.00 0.00 O ATOM 566 CB ALA A 99 -3.384 1.657 -4.949 1.00 0.00 C ATOM 0 H ALA A 99 -3.637 -0.958 -5.244 1.00 0.00 H new ATOM 0 HA ALA A 99 -1.392 0.903 -4.754 1.00 0.00 H new ATOM 0 HB1 ALA A 99 -3.180 2.573 -4.395 1.00 0.00 H new ATOM 0 HB2 ALA A 99 -3.272 1.846 -6.017 1.00 0.00 H new ATOM 0 HB3 ALA A 99 -4.403 1.328 -4.744 1.00 0.00 H new ATOM 572 N PHE A 100 -1.733 1.137 -2.257 1.00 0.00 N ATOM 573 CA PHE A 100 -1.722 1.022 -0.804 1.00 0.00 C ATOM 574 C PHE A 100 -1.412 2.367 -0.154 1.00 0.00 C ATOM 575 O PHE A 100 -0.921 3.287 -0.809 1.00 0.00 O ATOM 576 CB PHE A 100 -0.694 -0.021 -0.361 1.00 0.00 C ATOM 577 CG PHE A 100 -0.889 -1.365 -1.002 1.00 0.00 C ATOM 578 CD1 PHE A 100 -1.725 -2.308 -0.426 1.00 0.00 C ATOM 579 CD2 PHE A 100 -0.236 -1.687 -2.181 1.00 0.00 C ATOM 580 CE1 PHE A 100 -1.908 -3.545 -1.013 1.00 0.00 C ATOM 581 CE2 PHE A 100 -0.414 -2.923 -2.773 1.00 0.00 C ATOM 582 CZ PHE A 100 -1.250 -3.853 -2.188 1.00 0.00 C ATOM 0 H PHE A 100 -1.118 1.862 -2.627 1.00 0.00 H new ATOM 0 HA PHE A 100 -2.714 0.703 -0.483 1.00 0.00 H new ATOM 0 HB2 PHE A 100 0.306 0.343 -0.597 1.00 0.00 H new ATOM 0 HB3 PHE A 100 -0.746 -0.133 0.722 1.00 0.00 H new ATOM 0 HD1 PHE A 100 -2.240 -2.073 0.494 1.00 0.00 H new ATOM 0 HD2 PHE A 100 0.420 -0.964 -2.643 1.00 0.00 H new ATOM 0 HE1 PHE A 100 -2.564 -4.270 -0.554 1.00 0.00 H new ATOM 0 HE2 PHE A 100 0.100 -3.161 -3.692 1.00 0.00 H new ATOM 0 HZ PHE A 100 -1.389 -4.820 -2.648 1.00 0.00 H new ATOM 592 N HIS A 101 -1.701 2.474 1.139 1.00 0.00 N ATOM 593 CA HIS A 101 -1.453 3.706 1.879 1.00 0.00 C ATOM 594 C HIS A 101 0.044 3.960 2.024 1.00 0.00 C ATOM 595 O HIS A 101 0.803 3.064 2.393 1.00 0.00 O ATOM 596 CB HIS A 101 -2.106 3.637 3.260 1.00 0.00 C ATOM 597 CG HIS A 101 -3.579 3.906 3.240 1.00 0.00 C ATOM 598 ND1 HIS A 101 -4.516 2.995 3.681 1.00 0.00 N ATOM 599 CD2 HIS A 101 -4.276 4.991 2.829 1.00 0.00 C ATOM 600 CE1 HIS A 101 -5.726 3.509 3.541 1.00 0.00 C ATOM 601 NE2 HIS A 101 -5.607 4.720 3.027 1.00 0.00 N ATOM 0 H HIS A 101 -2.107 1.722 1.696 1.00 0.00 H new ATOM 0 HA HIS A 101 -1.892 4.532 1.319 1.00 0.00 H new ATOM 0 HB2 HIS A 101 -1.931 2.649 3.687 1.00 0.00 H new ATOM 0 HB3 HIS A 101 -1.622 4.359 3.918 1.00 0.00 H new ATOM 0 HD1 HIS A 101 -4.308 2.070 4.056 1.00 0.00 H new ATOM 0 HD2 HIS A 101 -3.862 5.901 2.421 1.00 0.00 H new ATOM 0 HE1 HIS A 101 -6.654 3.022 3.802 1.00 0.00 H new ATOM 609 N ARG A 102 0.462 5.187 1.729 1.00 0.00 N ATOM 610 CA ARG A 102 1.869 5.559 1.825 1.00 0.00 C ATOM 611 C ARG A 102 2.525 4.898 3.033 1.00 0.00 C ATOM 612 O ARG A 102 3.651 4.408 2.952 1.00 0.00 O ATOM 613 CB ARG A 102 2.011 7.079 1.921 1.00 0.00 C ATOM 614 CG ARG A 102 1.914 7.786 0.579 1.00 0.00 C ATOM 615 CD ARG A 102 3.279 7.935 -0.073 1.00 0.00 C ATOM 616 NE ARG A 102 4.143 8.849 0.669 1.00 0.00 N ATOM 617 CZ ARG A 102 5.154 9.513 0.119 1.00 0.00 C ATOM 618 NH1 ARG A 102 5.425 9.366 -1.170 1.00 0.00 N ATOM 619 NH2 ARG A 102 5.895 10.327 0.860 1.00 0.00 N ATOM 0 H ARG A 102 -0.153 5.940 1.422 1.00 0.00 H new ATOM 0 HA ARG A 102 2.374 5.210 0.924 1.00 0.00 H new ATOM 0 HB2 ARG A 102 1.237 7.467 2.583 1.00 0.00 H new ATOM 0 HB3 ARG A 102 2.971 7.317 2.379 1.00 0.00 H new ATOM 0 HG2 ARG A 102 1.253 7.225 -0.082 1.00 0.00 H new ATOM 0 HG3 ARG A 102 1.466 8.770 0.717 1.00 0.00 H new ATOM 0 HD2 ARG A 102 3.757 6.958 -0.140 1.00 0.00 H new ATOM 0 HD3 ARG A 102 3.156 8.300 -1.093 1.00 0.00 H new ATOM 0 HE ARG A 102 3.961 8.985 1.663 1.00 0.00 H new ATOM 0 HH11 ARG A 102 4.857 8.742 -1.743 1.00 0.00 H new ATOM 0 HH12 ARG A 102 6.202 9.877 -1.589 1.00 0.00 H new ATOM 0 HH21 ARG A 102 5.689 10.443 1.852 1.00 0.00 H new ATOM 0 HH22 ARG A 102 6.671 10.837 0.437 1.00 0.00 H new ATOM 633 N LYS A 103 1.813 4.889 4.155 1.00 0.00 N ATOM 634 CA LYS A 103 2.324 4.288 5.381 1.00 0.00 C ATOM 635 C LYS A 103 2.198 2.769 5.336 1.00 0.00 C ATOM 636 O LYS A 103 3.200 2.053 5.310 1.00 0.00 O ATOM 637 CB LYS A 103 1.570 4.837 6.595 1.00 0.00 C ATOM 638 CG LYS A 103 1.971 4.184 7.906 1.00 0.00 C ATOM 639 CD LYS A 103 3.407 4.515 8.277 1.00 0.00 C ATOM 640 CE LYS A 103 3.910 3.627 9.405 1.00 0.00 C ATOM 641 NZ LYS A 103 4.974 4.295 10.205 1.00 0.00 N ATOM 0 H LYS A 103 0.880 5.292 4.240 1.00 0.00 H new ATOM 0 HA LYS A 103 3.380 4.545 5.469 1.00 0.00 H new ATOM 0 HB2 LYS A 103 1.744 5.911 6.665 1.00 0.00 H new ATOM 0 HB3 LYS A 103 0.500 4.697 6.441 1.00 0.00 H new ATOM 0 HG2 LYS A 103 1.303 4.518 8.700 1.00 0.00 H new ATOM 0 HG3 LYS A 103 1.855 3.103 7.826 1.00 0.00 H new ATOM 0 HD2 LYS A 103 4.047 4.393 7.403 1.00 0.00 H new ATOM 0 HD3 LYS A 103 3.474 5.560 8.578 1.00 0.00 H new ATOM 0 HE2 LYS A 103 3.078 3.362 10.057 1.00 0.00 H new ATOM 0 HE3 LYS A 103 4.298 2.697 8.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 5.290 3.657 10.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 5.779 4.525 9.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 4.597 5.170 10.623 1.00 0.00 H new ATOM 655 N CYS A 104 0.962 2.281 5.327 1.00 0.00 N ATOM 656 CA CYS A 104 0.706 0.847 5.284 1.00 0.00 C ATOM 657 C CYS A 104 1.775 0.127 4.468 1.00 0.00 C ATOM 658 O CYS A 104 2.460 -0.765 4.970 1.00 0.00 O ATOM 659 CB CYS A 104 -0.677 0.573 4.688 1.00 0.00 C ATOM 660 SG CYS A 104 -2.061 1.121 5.737 1.00 0.00 S ATOM 0 H CYS A 104 0.122 2.859 5.349 1.00 0.00 H new ATOM 0 HA CYS A 104 0.737 0.467 6.305 1.00 0.00 H new ATOM 0 HB2 CYS A 104 -0.749 1.071 3.721 1.00 0.00 H new ATOM 0 HB3 CYS A 104 -0.776 -0.497 4.504 1.00 0.00 H new ATOM 0 HG CYS A 104 -3.183 0.705 5.228 1.00 0.00 H new ATOM 665 N LEU A 105 1.914 0.521 3.207 1.00 0.00 N ATOM 666 CA LEU A 105 2.901 -0.086 2.320 1.00 0.00 C ATOM 667 C LEU A 105 4.261 -0.181 3.003 1.00 0.00 C ATOM 668 O LEU A 105 4.748 -1.276 3.288 1.00 0.00 O ATOM 669 CB LEU A 105 3.022 0.725 1.028 1.00 0.00 C ATOM 670 CG LEU A 105 3.682 0.013 -0.152 1.00 0.00 C ATOM 671 CD1 LEU A 105 2.891 -1.228 -0.538 1.00 0.00 C ATOM 672 CD2 LEU A 105 3.812 0.955 -1.340 1.00 0.00 C ATOM 0 H LEU A 105 1.356 1.258 2.776 1.00 0.00 H new ATOM 0 HA LEU A 105 2.565 -1.094 2.079 1.00 0.00 H new ATOM 0 HB2 LEU A 105 2.023 1.039 0.725 1.00 0.00 H new ATOM 0 HB3 LEU A 105 3.589 1.631 1.243 1.00 0.00 H new ATOM 0 HG LEU A 105 4.682 -0.298 0.151 1.00 0.00 H new ATOM 0 HD11 LEU A 105 3.376 -1.722 -1.380 1.00 0.00 H new ATOM 0 HD12 LEU A 105 2.851 -1.912 0.310 1.00 0.00 H new ATOM 0 HD13 LEU A 105 1.878 -0.941 -0.821 1.00 0.00 H new ATOM 0 HD21 LEU A 105 4.284 0.430 -2.171 1.00 0.00 H new ATOM 0 HD22 LEU A 105 2.822 1.298 -1.643 1.00 0.00 H new ATOM 0 HD23 LEU A 105 4.423 1.813 -1.059 1.00 0.00 H new ATOM 684 N ILE A 106 4.868 0.972 3.265 1.00 0.00 N ATOM 685 CA ILE A 106 6.171 1.017 3.918 1.00 0.00 C ATOM 686 C ILE A 106 6.253 0.003 5.053 1.00 0.00 C ATOM 687 O ILE A 106 7.143 -0.847 5.079 1.00 0.00 O ATOM 688 CB ILE A 106 6.471 2.421 4.476 1.00 0.00 C ATOM 689 CG1 ILE A 106 6.524 3.445 3.340 1.00 0.00 C ATOM 690 CG2 ILE A 106 7.781 2.414 5.251 1.00 0.00 C ATOM 691 CD1 ILE A 106 6.408 4.878 3.813 1.00 0.00 C ATOM 0 H ILE A 106 4.479 1.886 3.035 1.00 0.00 H new ATOM 0 HA ILE A 106 6.913 0.769 3.159 1.00 0.00 H new ATOM 0 HB ILE A 106 5.669 2.704 5.158 1.00 0.00 H new ATOM 0 HG12 ILE A 106 7.461 3.325 2.797 1.00 0.00 H new ATOM 0 HG13 ILE A 106 5.718 3.237 2.636 1.00 0.00 H new ATOM 0 HG21 ILE A 106 7.979 3.413 5.639 1.00 0.00 H new ATOM 0 HG22 ILE A 106 7.709 1.710 6.080 1.00 0.00 H new ATOM 0 HG23 ILE A 106 8.594 2.114 4.589 1.00 0.00 H new ATOM 0 HD11 ILE A 106 6.453 5.549 2.955 1.00 0.00 H new ATOM 0 HD12 ILE A 106 5.459 5.014 4.331 1.00 0.00 H new ATOM 0 HD13 ILE A 106 7.229 5.104 4.494 1.00 0.00 H new ATOM 703 N LYS A 107 5.316 0.096 5.991 1.00 0.00 N ATOM 704 CA LYS A 107 5.279 -0.815 7.129 1.00 0.00 C ATOM 705 C LYS A 107 5.362 -2.267 6.666 1.00 0.00 C ATOM 706 O LYS A 107 6.143 -3.054 7.201 1.00 0.00 O ATOM 707 CB LYS A 107 3.999 -0.600 7.939 1.00 0.00 C ATOM 708 CG LYS A 107 3.909 -1.474 9.178 1.00 0.00 C ATOM 709 CD LYS A 107 4.905 -1.039 10.240 1.00 0.00 C ATOM 710 CE LYS A 107 4.405 -1.365 11.639 1.00 0.00 C ATOM 711 NZ LYS A 107 4.500 -2.821 11.937 1.00 0.00 N ATOM 0 H LYS A 107 4.572 0.794 5.985 1.00 0.00 H new ATOM 0 HA LYS A 107 6.142 -0.603 7.761 1.00 0.00 H new ATOM 0 HB2 LYS A 107 3.940 0.447 8.238 1.00 0.00 H new ATOM 0 HB3 LYS A 107 3.138 -0.799 7.301 1.00 0.00 H new ATOM 0 HG2 LYS A 107 2.899 -1.428 9.585 1.00 0.00 H new ATOM 0 HG3 LYS A 107 4.096 -2.513 8.906 1.00 0.00 H new ATOM 0 HD2 LYS A 107 5.861 -1.535 10.069 1.00 0.00 H new ATOM 0 HD3 LYS A 107 5.083 0.033 10.156 1.00 0.00 H new ATOM 0 HE2 LYS A 107 4.986 -0.806 12.372 1.00 0.00 H new ATOM 0 HE3 LYS A 107 3.369 -1.041 11.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 107 4.150 -3.002 12.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 107 3.925 -3.354 11.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 107 5.492 -3.126 11.867 1.00 0.00 H new ATOM 725 N TRP A 108 4.555 -2.613 5.671 1.00 0.00 N ATOM 726 CA TRP A 108 4.539 -3.969 5.136 1.00 0.00 C ATOM 727 C TRP A 108 5.888 -4.329 4.523 1.00 0.00 C ATOM 728 O TRP A 108 6.424 -5.411 4.768 1.00 0.00 O ATOM 729 CB TRP A 108 3.435 -4.114 4.088 1.00 0.00 C ATOM 730 CG TRP A 108 3.356 -5.487 3.493 1.00 0.00 C ATOM 731 CD1 TRP A 108 3.887 -5.896 2.303 1.00 0.00 C ATOM 732 CD2 TRP A 108 2.707 -6.631 4.059 1.00 0.00 C ATOM 733 NE1 TRP A 108 3.607 -7.226 2.095 1.00 0.00 N ATOM 734 CE2 TRP A 108 2.885 -7.699 3.159 1.00 0.00 C ATOM 735 CE3 TRP A 108 1.995 -6.857 5.240 1.00 0.00 C ATOM 736 CZ2 TRP A 108 2.375 -8.972 3.404 1.00 0.00 C ATOM 737 CZ3 TRP A 108 1.490 -8.120 5.482 1.00 0.00 C ATOM 738 CH2 TRP A 108 1.682 -9.164 4.568 1.00 0.00 C ATOM 0 H TRP A 108 3.903 -1.973 5.218 1.00 0.00 H new ATOM 0 HA TRP A 108 4.340 -4.654 5.960 1.00 0.00 H new ATOM 0 HB2 TRP A 108 2.476 -3.868 4.545 1.00 0.00 H new ATOM 0 HB3 TRP A 108 3.603 -3.390 3.291 1.00 0.00 H new ATOM 0 HD1 TRP A 108 4.445 -5.267 1.625 1.00 0.00 H new ATOM 0 HE1 TRP A 108 3.891 -7.772 1.281 1.00 0.00 H new ATOM 0 HE3 TRP A 108 1.842 -6.059 5.951 1.00 0.00 H new ATOM 0 HZ2 TRP A 108 2.521 -9.778 2.701 1.00 0.00 H new ATOM 0 HZ3 TRP A 108 0.938 -8.306 6.391 1.00 0.00 H new ATOM 0 HH2 TRP A 108 1.275 -10.140 4.787 1.00 0.00 H new ATOM 749 N LEU A 109 6.434 -3.416 3.727 1.00 0.00 N ATOM 750 CA LEU A 109 7.722 -3.637 3.080 1.00 0.00 C ATOM 751 C LEU A 109 8.781 -4.043 4.099 1.00 0.00 C ATOM 752 O LEU A 109 9.643 -4.875 3.815 1.00 0.00 O ATOM 753 CB LEU A 109 8.167 -2.374 2.341 1.00 0.00 C ATOM 754 CG LEU A 109 7.252 -1.899 1.211 1.00 0.00 C ATOM 755 CD1 LEU A 109 7.521 -0.439 0.884 1.00 0.00 C ATOM 756 CD2 LEU A 109 7.436 -2.767 -0.025 1.00 0.00 C ATOM 0 H LEU A 109 6.004 -2.516 3.514 1.00 0.00 H new ATOM 0 HA LEU A 109 7.605 -4.449 2.362 1.00 0.00 H new ATOM 0 HB2 LEU A 109 8.263 -1.567 3.067 1.00 0.00 H new ATOM 0 HB3 LEU A 109 9.160 -2.550 1.928 1.00 0.00 H new ATOM 0 HG LEU A 109 6.218 -1.991 1.544 1.00 0.00 H new ATOM 0 HD11 LEU A 109 6.861 -0.119 0.078 1.00 0.00 H new ATOM 0 HD12 LEU A 109 7.337 0.172 1.768 1.00 0.00 H new ATOM 0 HD13 LEU A 109 8.559 -0.321 0.571 1.00 0.00 H new ATOM 0 HD21 LEU A 109 6.777 -2.414 -0.819 1.00 0.00 H new ATOM 0 HD22 LEU A 109 8.472 -2.708 -0.360 1.00 0.00 H new ATOM 0 HD23 LEU A 109 7.191 -3.801 0.217 1.00 0.00 H new ATOM 768 N GLU A 110 8.709 -3.452 5.288 1.00 0.00 N ATOM 769 CA GLU A 110 9.662 -3.754 6.350 1.00 0.00 C ATOM 770 C GLU A 110 9.650 -5.243 6.683 1.00 0.00 C ATOM 771 O GLU A 110 10.661 -5.931 6.538 1.00 0.00 O ATOM 772 CB GLU A 110 9.339 -2.937 7.602 1.00 0.00 C ATOM 773 CG GLU A 110 9.824 -1.499 7.533 1.00 0.00 C ATOM 774 CD GLU A 110 11.315 -1.374 7.783 1.00 0.00 C ATOM 775 OE1 GLU A 110 12.095 -1.552 6.824 1.00 0.00 O ATOM 776 OE2 GLU A 110 11.701 -1.097 8.938 1.00 0.00 O ATOM 0 H GLU A 110 8.001 -2.762 5.540 1.00 0.00 H new ATOM 0 HA GLU A 110 10.658 -3.486 5.998 1.00 0.00 H new ATOM 0 HB2 GLU A 110 8.260 -2.940 7.759 1.00 0.00 H new ATOM 0 HB3 GLU A 110 9.789 -3.422 8.468 1.00 0.00 H new ATOM 0 HG2 GLU A 110 9.588 -1.086 6.552 1.00 0.00 H new ATOM 0 HG3 GLU A 110 9.285 -0.902 8.268 1.00 0.00 H new ATOM 783 N VAL A 111 8.499 -5.734 7.131 1.00 0.00 N ATOM 784 CA VAL A 111 8.355 -7.141 7.485 1.00 0.00 C ATOM 785 C VAL A 111 8.579 -8.039 6.273 1.00 0.00 C ATOM 786 O VAL A 111 9.260 -9.060 6.362 1.00 0.00 O ATOM 787 CB VAL A 111 6.962 -7.432 8.074 1.00 0.00 C ATOM 788 CG1 VAL A 111 6.779 -6.703 9.397 1.00 0.00 C ATOM 789 CG2 VAL A 111 5.874 -7.040 7.086 1.00 0.00 C ATOM 0 H VAL A 111 7.653 -5.178 7.257 1.00 0.00 H new ATOM 0 HA VAL A 111 9.113 -7.356 8.238 1.00 0.00 H new ATOM 0 HB VAL A 111 6.882 -8.503 8.262 1.00 0.00 H new ATOM 0 HG11 VAL A 111 5.789 -6.920 9.798 1.00 0.00 H new ATOM 0 HG12 VAL A 111 7.539 -7.036 10.104 1.00 0.00 H new ATOM 0 HG13 VAL A 111 6.878 -5.629 9.238 1.00 0.00 H new ATOM 0 HG21 VAL A 111 4.896 -7.252 7.518 1.00 0.00 H new ATOM 0 HG22 VAL A 111 5.950 -5.975 6.865 1.00 0.00 H new ATOM 0 HG23 VAL A 111 5.995 -7.611 6.166 1.00 0.00 H new ATOM 799 N ARG A 112 8.001 -7.650 5.141 1.00 0.00 N ATOM 800 CA ARG A 112 8.137 -8.420 3.910 1.00 0.00 C ATOM 801 C ARG A 112 8.225 -7.497 2.699 1.00 0.00 C ATOM 802 O ARG A 112 7.344 -6.667 2.471 1.00 0.00 O ATOM 803 CB ARG A 112 6.956 -9.379 3.750 1.00 0.00 C ATOM 804 CG ARG A 112 7.307 -10.660 3.013 1.00 0.00 C ATOM 805 CD ARG A 112 6.312 -11.769 3.317 1.00 0.00 C ATOM 806 NE ARG A 112 6.633 -12.468 4.558 1.00 0.00 N ATOM 807 CZ ARG A 112 5.735 -13.120 5.288 1.00 0.00 C ATOM 808 NH1 ARG A 112 4.467 -13.163 4.902 1.00 0.00 N ATOM 809 NH2 ARG A 112 6.105 -13.732 6.406 1.00 0.00 N ATOM 0 H ARG A 112 7.434 -6.807 5.051 1.00 0.00 H new ATOM 0 HA ARG A 112 9.059 -8.998 3.972 1.00 0.00 H new ATOM 0 HB2 ARG A 112 6.568 -9.632 4.737 1.00 0.00 H new ATOM 0 HB3 ARG A 112 6.155 -8.869 3.214 1.00 0.00 H new ATOM 0 HG2 ARG A 112 7.325 -10.470 1.940 1.00 0.00 H new ATOM 0 HG3 ARG A 112 8.309 -10.981 3.297 1.00 0.00 H new ATOM 0 HD2 ARG A 112 5.309 -11.347 3.388 1.00 0.00 H new ATOM 0 HD3 ARG A 112 6.300 -12.482 2.492 1.00 0.00 H new ATOM 0 HE ARG A 112 7.600 -12.455 4.882 1.00 0.00 H new ATOM 0 HH11 ARG A 112 4.179 -12.695 4.043 1.00 0.00 H new ATOM 0 HH12 ARG A 112 3.779 -13.664 5.464 1.00 0.00 H new ATOM 0 HH21 ARG A 112 7.080 -13.702 6.705 1.00 0.00 H new ATOM 0 HH22 ARG A 112 5.415 -14.232 6.966 1.00 0.00 H new ATOM 823 N LYS A 113 9.294 -7.646 1.924 1.00 0.00 N ATOM 824 CA LYS A 113 9.498 -6.827 0.734 1.00 0.00 C ATOM 825 C LYS A 113 8.656 -7.340 -0.430 1.00 0.00 C ATOM 826 O LYS A 113 9.144 -7.465 -1.554 1.00 0.00 O ATOM 827 CB LYS A 113 10.977 -6.819 0.344 1.00 0.00 C ATOM 828 CG LYS A 113 11.530 -8.197 0.023 1.00 0.00 C ATOM 829 CD LYS A 113 12.925 -8.113 -0.573 1.00 0.00 C ATOM 830 CE LYS A 113 12.877 -7.816 -2.064 1.00 0.00 C ATOM 831 NZ LYS A 113 12.572 -9.036 -2.863 1.00 0.00 N ATOM 0 H LYS A 113 10.033 -8.327 2.099 1.00 0.00 H new ATOM 0 HA LYS A 113 9.184 -5.809 0.965 1.00 0.00 H new ATOM 0 HB2 LYS A 113 11.112 -6.172 -0.523 1.00 0.00 H new ATOM 0 HB3 LYS A 113 11.556 -6.385 1.159 1.00 0.00 H new ATOM 0 HG2 LYS A 113 11.557 -8.800 0.931 1.00 0.00 H new ATOM 0 HG3 LYS A 113 10.865 -8.703 -0.676 1.00 0.00 H new ATOM 0 HD2 LYS A 113 13.493 -7.334 -0.064 1.00 0.00 H new ATOM 0 HD3 LYS A 113 13.451 -9.053 -0.405 1.00 0.00 H new ATOM 0 HE2 LYS A 113 12.121 -7.056 -2.259 1.00 0.00 H new ATOM 0 HE3 LYS A 113 13.834 -7.403 -2.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 113 12.548 -8.792 -3.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 113 13.307 -9.752 -2.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 113 11.647 -9.416 -2.577 1.00 0.00 H new ATOM 845 N VAL A 114 7.390 -7.635 -0.154 1.00 0.00 N ATOM 846 CA VAL A 114 6.480 -8.132 -1.180 1.00 0.00 C ATOM 847 C VAL A 114 5.102 -7.495 -1.047 1.00 0.00 C ATOM 848 O VAL A 114 4.802 -6.839 -0.049 1.00 0.00 O ATOM 849 CB VAL A 114 6.335 -9.664 -1.107 1.00 0.00 C ATOM 850 CG1 VAL A 114 7.702 -10.328 -1.042 1.00 0.00 C ATOM 851 CG2 VAL A 114 5.483 -10.062 0.089 1.00 0.00 C ATOM 0 H VAL A 114 6.971 -7.539 0.771 1.00 0.00 H new ATOM 0 HA VAL A 114 6.911 -7.861 -2.144 1.00 0.00 H new ATOM 0 HB VAL A 114 5.834 -10.007 -2.012 1.00 0.00 H new ATOM 0 HG11 VAL A 114 7.579 -11.410 -0.991 1.00 0.00 H new ATOM 0 HG12 VAL A 114 8.275 -10.070 -1.933 1.00 0.00 H new ATOM 0 HG13 VAL A 114 8.233 -9.981 -0.156 1.00 0.00 H new ATOM 0 HG21 VAL A 114 5.391 -11.148 0.125 1.00 0.00 H new ATOM 0 HG22 VAL A 114 5.954 -9.707 1.006 1.00 0.00 H new ATOM 0 HG23 VAL A 114 4.493 -9.617 -0.006 1.00 0.00 H new ATOM 861 N CYS A 115 4.265 -7.693 -2.060 1.00 0.00 N ATOM 862 CA CYS A 115 2.916 -7.138 -2.057 1.00 0.00 C ATOM 863 C CYS A 115 1.963 -8.028 -1.264 1.00 0.00 C ATOM 864 O CYS A 115 1.840 -9.227 -1.515 1.00 0.00 O ATOM 865 CB CYS A 115 2.406 -6.976 -3.491 1.00 0.00 C ATOM 866 SG CYS A 115 0.857 -6.028 -3.626 1.00 0.00 S ATOM 0 H CYS A 115 4.497 -8.233 -2.893 1.00 0.00 H new ATOM 0 HA CYS A 115 2.953 -6.159 -1.579 1.00 0.00 H new ATOM 0 HB2 CYS A 115 3.175 -6.482 -4.085 1.00 0.00 H new ATOM 0 HB3 CYS A 115 2.254 -7.964 -3.925 1.00 0.00 H new ATOM 0 HG CYS A 115 0.967 -4.919 -2.957 1.00 0.00 H new ATOM 871 N PRO A 116 1.272 -7.428 -0.284 1.00 0.00 N ATOM 872 CA PRO A 116 0.318 -8.147 0.566 1.00 0.00 C ATOM 873 C PRO A 116 -0.936 -8.564 -0.195 1.00 0.00 C ATOM 874 O PRO A 116 -1.896 -9.060 0.394 1.00 0.00 O ATOM 875 CB PRO A 116 -0.031 -7.125 1.651 1.00 0.00 C ATOM 876 CG PRO A 116 0.218 -5.800 1.017 1.00 0.00 C ATOM 877 CD PRO A 116 1.369 -6.002 0.071 1.00 0.00 C ATOM 0 HA PRO A 116 0.737 -9.075 0.954 1.00 0.00 H new ATOM 0 HB2 PRO A 116 -1.069 -7.223 1.968 1.00 0.00 H new ATOM 0 HB3 PRO A 116 0.588 -7.262 2.538 1.00 0.00 H new ATOM 0 HG2 PRO A 116 -0.667 -5.450 0.486 1.00 0.00 H new ATOM 0 HG3 PRO A 116 0.458 -5.047 1.768 1.00 0.00 H new ATOM 0 HD2 PRO A 116 1.284 -5.362 -0.808 1.00 0.00 H new ATOM 0 HD3 PRO A 116 2.323 -5.769 0.544 1.00 0.00 H new ATOM 885 N LEU A 117 -0.920 -8.361 -1.508 1.00 0.00 N ATOM 886 CA LEU A 117 -2.056 -8.717 -2.351 1.00 0.00 C ATOM 887 C LEU A 117 -1.699 -9.864 -3.291 1.00 0.00 C ATOM 888 O LEU A 117 -2.227 -10.969 -3.169 1.00 0.00 O ATOM 889 CB LEU A 117 -2.516 -7.503 -3.161 1.00 0.00 C ATOM 890 CG LEU A 117 -3.510 -6.571 -2.467 1.00 0.00 C ATOM 891 CD1 LEU A 117 -3.758 -5.331 -3.312 1.00 0.00 C ATOM 892 CD2 LEU A 117 -4.817 -7.298 -2.187 1.00 0.00 C ATOM 0 H LEU A 117 -0.133 -7.952 -2.012 1.00 0.00 H new ATOM 0 HA LEU A 117 -2.869 -9.043 -1.703 1.00 0.00 H new ATOM 0 HB2 LEU A 117 -1.637 -6.922 -3.438 1.00 0.00 H new ATOM 0 HB3 LEU A 117 -2.968 -7.859 -4.087 1.00 0.00 H new ATOM 0 HG LEU A 117 -3.081 -6.257 -1.515 1.00 0.00 H new ATOM 0 HD11 LEU A 117 -4.468 -4.679 -2.802 1.00 0.00 H new ATOM 0 HD12 LEU A 117 -2.819 -4.798 -3.461 1.00 0.00 H new ATOM 0 HD13 LEU A 117 -4.165 -5.625 -4.279 1.00 0.00 H new ATOM 0 HD21 LEU A 117 -5.512 -6.619 -1.693 1.00 0.00 H new ATOM 0 HD22 LEU A 117 -5.251 -7.641 -3.126 1.00 0.00 H new ATOM 0 HD23 LEU A 117 -4.626 -8.155 -1.541 1.00 0.00 H new ATOM 904 N CYS A 118 -0.796 -9.594 -4.228 1.00 0.00 N ATOM 905 CA CYS A 118 -0.365 -10.603 -5.189 1.00 0.00 C ATOM 906 C CYS A 118 0.759 -11.458 -4.611 1.00 0.00 C ATOM 907 O CYS A 118 1.072 -12.526 -5.136 1.00 0.00 O ATOM 908 CB CYS A 118 0.100 -9.937 -6.485 1.00 0.00 C ATOM 909 SG CYS A 118 1.306 -8.593 -6.240 1.00 0.00 S ATOM 0 H CYS A 118 -0.348 -8.685 -4.342 1.00 0.00 H new ATOM 0 HA CYS A 118 -1.215 -11.250 -5.406 1.00 0.00 H new ATOM 0 HB2 CYS A 118 0.543 -10.695 -7.132 1.00 0.00 H new ATOM 0 HB3 CYS A 118 -0.769 -9.540 -7.009 1.00 0.00 H new ATOM 0 HG CYS A 118 0.825 -7.727 -5.399 1.00 0.00 H new ATOM 914 N ASN A 119 1.362 -10.981 -3.527 1.00 0.00 N ATOM 915 CA ASN A 119 2.451 -11.701 -2.878 1.00 0.00 C ATOM 916 C ASN A 119 3.625 -11.889 -3.835 1.00 0.00 C ATOM 917 O ASN A 119 4.221 -12.963 -3.899 1.00 0.00 O ATOM 918 CB ASN A 119 1.964 -13.062 -2.378 1.00 0.00 C ATOM 919 CG ASN A 119 1.432 -13.001 -0.959 1.00 0.00 C ATOM 920 OD1 ASN A 119 2.173 -12.712 -0.019 1.00 0.00 O ATOM 921 ND2 ASN A 119 0.143 -13.273 -0.798 1.00 0.00 N ATOM 0 H ASN A 119 1.115 -10.098 -3.079 1.00 0.00 H new ATOM 0 HA ASN A 119 2.789 -11.109 -2.028 1.00 0.00 H new ATOM 0 HB2 ASN A 119 1.181 -13.431 -3.041 1.00 0.00 H new ATOM 0 HB3 ASN A 119 2.785 -13.778 -2.425 1.00 0.00 H new ATOM 0 HD21 ASN A 119 -0.271 -13.247 0.134 1.00 0.00 H new ATOM 0 HD22 ASN A 119 -0.434 -13.508 -1.606 1.00 0.00 H new ATOM 928 N MET A 120 3.951 -10.835 -4.576 1.00 0.00 N ATOM 929 CA MET A 120 5.055 -10.883 -5.528 1.00 0.00 C ATOM 930 C MET A 120 6.202 -9.986 -5.076 1.00 0.00 C ATOM 931 O MET A 120 6.005 -8.835 -4.683 1.00 0.00 O ATOM 932 CB MET A 120 4.577 -10.458 -6.918 1.00 0.00 C ATOM 933 CG MET A 120 5.711 -10.144 -7.881 1.00 0.00 C ATOM 934 SD MET A 120 5.120 -9.647 -9.510 1.00 0.00 S ATOM 935 CE MET A 120 6.664 -9.540 -10.412 1.00 0.00 C ATOM 0 H MET A 120 3.467 -9.938 -4.536 1.00 0.00 H new ATOM 0 HA MET A 120 5.417 -11.910 -5.575 1.00 0.00 H new ATOM 0 HB2 MET A 120 3.962 -11.253 -7.340 1.00 0.00 H new ATOM 0 HB3 MET A 120 3.940 -9.579 -6.821 1.00 0.00 H new ATOM 0 HG2 MET A 120 6.327 -9.348 -7.464 1.00 0.00 H new ATOM 0 HG3 MET A 120 6.350 -11.021 -7.982 1.00 0.00 H new ATOM 0 HE1 MET A 120 6.464 -9.242 -11.441 1.00 0.00 H new ATOM 0 HE2 MET A 120 7.311 -8.801 -9.939 1.00 0.00 H new ATOM 0 HE3 MET A 120 7.157 -10.512 -10.405 1.00 0.00 H new ATOM 945 N PRO A 121 7.431 -10.521 -5.130 1.00 0.00 N ATOM 946 CA PRO A 121 8.634 -9.786 -4.730 1.00 0.00 C ATOM 947 C PRO A 121 8.975 -8.660 -5.701 1.00 0.00 C ATOM 948 O PRO A 121 9.411 -8.907 -6.825 1.00 0.00 O ATOM 949 CB PRO A 121 9.727 -10.857 -4.748 1.00 0.00 C ATOM 950 CG PRO A 121 9.238 -11.881 -5.714 1.00 0.00 C ATOM 951 CD PRO A 121 7.740 -11.886 -5.588 1.00 0.00 C ATOM 0 HA PRO A 121 8.511 -9.299 -3.762 1.00 0.00 H new ATOM 0 HB2 PRO A 121 10.684 -10.441 -5.063 1.00 0.00 H new ATOM 0 HB3 PRO A 121 9.877 -11.287 -3.757 1.00 0.00 H new ATOM 0 HG2 PRO A 121 9.543 -11.635 -6.731 1.00 0.00 H new ATOM 0 HG3 PRO A 121 9.652 -12.863 -5.485 1.00 0.00 H new ATOM 0 HD2 PRO A 121 7.258 -12.109 -6.540 1.00 0.00 H new ATOM 0 HD3 PRO A 121 7.399 -12.636 -4.874 1.00 0.00 H new