USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 221 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 TYR OH : rot 141:sc= -0.815 USER MOD Single : A 81 HIS : no HD1:sc= -3.62! C(o=-3.6!,f=-4.5!) USER MOD Single : A 86 CYS SG : rot 44:sc= 0.0112 USER MOD Single : A 88 SER OG : rot -170:sc= -0.761 USER MOD Single : A 91 SER OG : rot 180:sc= 0 USER MOD Single : A 95 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 96 HIS : no HE2:sc= -8.24! C(o=-8.2!,f=-11!) USER MOD Single : A 98 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 99 GLN : amide:sc= -0.286 X(o=-0.29,f=-0.05) USER MOD Single : A 102 TYR OH : rot -94:sc= 1.39 USER MOD Single : A 106 ASN : amide:sc= -2.07 K(o=-2.1,f=-0.93) USER MOD ----------------------------------------------------------------- ATOM 195 N LYS A 77 -1.689 1.221 -14.340 1.00 0.00 N ATOM 196 CA LYS A 77 -0.263 1.082 -14.066 1.00 0.00 C ATOM 197 C LYS A 77 0.059 1.478 -12.629 1.00 0.00 C ATOM 198 O LYS A 77 -0.782 2.034 -11.923 1.00 0.00 O ATOM 199 CB LYS A 77 0.549 1.941 -15.037 1.00 0.00 C ATOM 200 CG LYS A 77 0.142 1.767 -16.492 1.00 0.00 C ATOM 201 CD LYS A 77 0.977 2.643 -17.411 1.00 0.00 C ATOM 202 CE LYS A 77 0.634 2.407 -18.874 1.00 0.00 C ATOM 203 NZ LYS A 77 0.427 3.685 -19.610 1.00 0.00 N ATOM 0 HA LYS A 77 0.006 0.035 -14.203 1.00 0.00 H new ATOM 0 HB2 LYS A 77 0.439 2.990 -14.761 1.00 0.00 H new ATOM 0 HB3 LYS A 77 1.605 1.693 -14.932 1.00 0.00 H new ATOM 0 HG2 LYS A 77 0.256 0.722 -16.781 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -0.913 2.017 -16.609 1.00 0.00 H new ATOM 0 HD2 LYS A 77 0.813 3.692 -17.163 1.00 0.00 H new ATOM 0 HD3 LYS A 77 2.035 2.438 -17.247 1.00 0.00 H new ATOM 0 HE2 LYS A 77 1.436 1.841 -19.348 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -0.268 1.799 -18.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 0.195 3.480 -20.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -0.355 4.214 -19.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 1.296 4.255 -19.568 1.00 0.00 H new ATOM 217 N PHE A 78 1.285 1.190 -12.204 1.00 0.00 N ATOM 218 CA PHE A 78 1.724 1.517 -10.853 1.00 0.00 C ATOM 219 C PHE A 78 3.075 2.229 -10.882 1.00 0.00 C ATOM 220 O PHE A 78 3.696 2.359 -11.936 1.00 0.00 O ATOM 221 CB PHE A 78 1.809 0.245 -9.998 1.00 0.00 C ATOM 222 CG PHE A 78 3.047 -0.574 -10.241 1.00 0.00 C ATOM 223 CD1 PHE A 78 3.269 -1.175 -11.470 1.00 0.00 C ATOM 224 CD2 PHE A 78 3.989 -0.741 -9.239 1.00 0.00 C ATOM 225 CE1 PHE A 78 4.407 -1.926 -11.694 1.00 0.00 C ATOM 226 CE2 PHE A 78 5.128 -1.492 -9.457 1.00 0.00 C ATOM 227 CZ PHE A 78 5.338 -2.084 -10.687 1.00 0.00 C ATOM 0 H PHE A 78 1.993 0.730 -12.777 1.00 0.00 H new ATOM 0 HA PHE A 78 0.992 2.190 -10.407 1.00 0.00 H new ATOM 0 HB2 PHE A 78 1.771 0.524 -8.945 1.00 0.00 H new ATOM 0 HB3 PHE A 78 0.933 -0.372 -10.196 1.00 0.00 H new ATOM 0 HD1 PHE A 78 2.544 -1.055 -12.262 1.00 0.00 H new ATOM 0 HD2 PHE A 78 3.831 -0.279 -8.276 1.00 0.00 H new ATOM 0 HE1 PHE A 78 4.568 -2.389 -12.656 1.00 0.00 H new ATOM 0 HE2 PHE A 78 5.853 -1.616 -8.666 1.00 0.00 H new ATOM 0 HZ PHE A 78 6.229 -2.669 -10.861 1.00 0.00 H new ATOM 237 N TYR A 79 3.525 2.687 -9.718 1.00 0.00 N ATOM 238 CA TYR A 79 4.802 3.382 -9.618 1.00 0.00 C ATOM 239 C TYR A 79 5.777 2.612 -8.733 1.00 0.00 C ATOM 240 O TYR A 79 5.413 2.139 -7.656 1.00 0.00 O ATOM 241 CB TYR A 79 4.601 4.794 -9.065 1.00 0.00 C ATOM 242 CG TYR A 79 5.751 5.727 -9.367 1.00 0.00 C ATOM 243 CD1 TYR A 79 6.960 5.609 -8.695 1.00 0.00 C ATOM 244 CD2 TYR A 79 5.628 6.726 -10.326 1.00 0.00 C ATOM 245 CE1 TYR A 79 8.016 6.460 -8.968 1.00 0.00 C ATOM 246 CE2 TYR A 79 6.678 7.579 -10.605 1.00 0.00 C ATOM 247 CZ TYR A 79 7.869 7.442 -9.925 1.00 0.00 C ATOM 248 OH TYR A 79 8.917 8.291 -10.200 1.00 0.00 O ATOM 0 H TYR A 79 3.026 2.590 -8.834 1.00 0.00 H new ATOM 0 HA TYR A 79 5.225 3.449 -10.620 1.00 0.00 H new ATOM 0 HB2 TYR A 79 3.685 5.212 -9.482 1.00 0.00 H new ATOM 0 HB3 TYR A 79 4.463 4.737 -7.985 1.00 0.00 H new ATOM 0 HD1 TYR A 79 7.078 4.840 -7.946 1.00 0.00 H new ATOM 0 HD2 TYR A 79 4.697 6.837 -10.861 1.00 0.00 H new ATOM 0 HE1 TYR A 79 8.950 6.356 -8.435 1.00 0.00 H new ATOM 0 HE2 TYR A 79 6.566 8.350 -11.353 1.00 0.00 H new ATOM 0 HH TYR A 79 8.956 8.461 -11.164 1.00 0.00 H new ATOM 258 N ASP A 80 7.018 2.495 -9.194 1.00 0.00 N ATOM 259 CA ASP A 80 8.051 1.788 -8.445 1.00 0.00 C ATOM 260 C ASP A 80 9.153 2.752 -8.012 1.00 0.00 C ATOM 261 O ASP A 80 9.893 3.282 -8.842 1.00 0.00 O ATOM 262 CB ASP A 80 8.635 0.654 -9.293 1.00 0.00 C ATOM 263 CG ASP A 80 9.385 -0.366 -8.459 1.00 0.00 C ATOM 264 OD1 ASP A 80 9.205 -0.371 -7.223 1.00 0.00 O ATOM 265 OD2 ASP A 80 10.152 -1.161 -9.042 1.00 0.00 O ATOM 0 H ASP A 80 7.333 2.881 -10.084 1.00 0.00 H new ATOM 0 HA ASP A 80 7.600 1.359 -7.550 1.00 0.00 H new ATOM 0 HB2 ASP A 80 7.829 0.156 -9.833 1.00 0.00 H new ATOM 0 HB3 ASP A 80 9.308 1.073 -10.041 1.00 0.00 H new ATOM 270 N HIS A 81 9.244 2.989 -6.705 1.00 0.00 N ATOM 271 CA HIS A 81 10.241 3.905 -6.154 1.00 0.00 C ATOM 272 C HIS A 81 11.659 3.520 -6.570 1.00 0.00 C ATOM 273 O HIS A 81 12.419 4.359 -7.053 1.00 0.00 O ATOM 274 CB HIS A 81 10.136 3.949 -4.628 1.00 0.00 C ATOM 275 CG HIS A 81 10.355 2.622 -3.968 1.00 0.00 C ATOM 276 ND1 HIS A 81 11.460 2.341 -3.192 1.00 0.00 N ATOM 277 CD2 HIS A 81 9.602 1.497 -3.967 1.00 0.00 C ATOM 278 CE1 HIS A 81 11.378 1.101 -2.743 1.00 0.00 C ATOM 279 NE2 HIS A 81 10.259 0.569 -3.199 1.00 0.00 N ATOM 0 H HIS A 81 8.638 2.559 -6.006 1.00 0.00 H new ATOM 0 HA HIS A 81 10.034 4.895 -6.559 1.00 0.00 H new ATOM 0 HB2 HIS A 81 10.867 4.661 -4.243 1.00 0.00 H new ATOM 0 HB3 HIS A 81 9.150 4.323 -4.352 1.00 0.00 H new ATOM 0 HD2 HIS A 81 8.660 1.356 -4.476 1.00 0.00 H new ATOM 0 HE1 HIS A 81 12.102 0.607 -2.112 1.00 0.00 H new ATOM 0 HE2 HIS A 81 9.935 -0.380 -3.011 1.00 0.00 H new ATOM 288 N LEU A 82 12.019 2.253 -6.375 1.00 0.00 N ATOM 289 CA LEU A 82 13.354 1.777 -6.728 1.00 0.00 C ATOM 290 C LEU A 82 13.685 2.083 -8.186 1.00 0.00 C ATOM 291 O LEU A 82 14.855 2.168 -8.561 1.00 0.00 O ATOM 292 CB LEU A 82 13.475 0.274 -6.469 1.00 0.00 C ATOM 293 CG LEU A 82 12.234 -0.549 -6.826 1.00 0.00 C ATOM 294 CD1 LEU A 82 12.584 -1.647 -7.819 1.00 0.00 C ATOM 295 CD2 LEU A 82 11.608 -1.143 -5.573 1.00 0.00 C ATOM 0 H LEU A 82 11.408 1.541 -5.976 1.00 0.00 H new ATOM 0 HA LEU A 82 14.070 2.305 -6.098 1.00 0.00 H new ATOM 0 HB2 LEU A 82 14.322 -0.110 -7.037 1.00 0.00 H new ATOM 0 HB3 LEU A 82 13.703 0.120 -5.414 1.00 0.00 H new ATOM 0 HG LEU A 82 11.507 0.115 -7.293 1.00 0.00 H new ATOM 0 HD11 LEU A 82 11.688 -2.220 -8.059 1.00 0.00 H new ATOM 0 HD12 LEU A 82 12.984 -1.200 -8.729 1.00 0.00 H new ATOM 0 HD13 LEU A 82 13.331 -2.309 -7.381 1.00 0.00 H new ATOM 0 HD21 LEU A 82 10.728 -1.724 -5.847 1.00 0.00 H new ATOM 0 HD22 LEU A 82 12.331 -1.791 -5.077 1.00 0.00 H new ATOM 0 HD23 LEU A 82 11.316 -0.340 -4.896 1.00 0.00 H new ATOM 307 N LEU A 83 12.652 2.253 -9.006 1.00 0.00 N ATOM 308 CA LEU A 83 12.842 2.552 -10.421 1.00 0.00 C ATOM 309 C LEU A 83 12.690 4.047 -10.688 1.00 0.00 C ATOM 310 O LEU A 83 13.236 4.573 -11.657 1.00 0.00 O ATOM 311 CB LEU A 83 11.839 1.769 -11.271 1.00 0.00 C ATOM 312 CG LEU A 83 12.086 0.260 -11.348 1.00 0.00 C ATOM 313 CD1 LEU A 83 11.189 -0.372 -12.401 1.00 0.00 C ATOM 314 CD2 LEU A 83 13.551 -0.030 -11.650 1.00 0.00 C ATOM 0 H LEU A 83 11.676 2.189 -8.715 1.00 0.00 H new ATOM 0 HA LEU A 83 13.853 2.252 -10.695 1.00 0.00 H new ATOM 0 HB2 LEU A 83 10.839 1.937 -10.871 1.00 0.00 H new ATOM 0 HB3 LEU A 83 11.850 2.175 -12.283 1.00 0.00 H new ATOM 0 HG LEU A 83 11.844 -0.178 -10.380 1.00 0.00 H new ATOM 0 HD11 LEU A 83 11.377 -1.445 -12.443 1.00 0.00 H new ATOM 0 HD12 LEU A 83 10.145 -0.197 -12.142 1.00 0.00 H new ATOM 0 HD13 LEU A 83 11.401 0.072 -13.374 1.00 0.00 H new ATOM 0 HD21 LEU A 83 13.706 -1.108 -11.701 1.00 0.00 H new ATOM 0 HD22 LEU A 83 13.822 0.421 -12.605 1.00 0.00 H new ATOM 0 HD23 LEU A 83 14.175 0.389 -10.861 1.00 0.00 H new ATOM 326 N ARG A 84 11.939 4.724 -9.824 1.00 0.00 N ATOM 327 CA ARG A 84 11.710 6.158 -9.967 1.00 0.00 C ATOM 328 C ARG A 84 10.884 6.461 -11.215 1.00 0.00 C ATOM 329 O ARG A 84 10.850 7.598 -11.685 1.00 0.00 O ATOM 330 CB ARG A 84 13.043 6.910 -10.026 1.00 0.00 C ATOM 331 CG ARG A 84 13.080 8.151 -9.149 1.00 0.00 C ATOM 332 CD ARG A 84 14.382 8.248 -8.370 1.00 0.00 C ATOM 333 NE ARG A 84 14.661 9.615 -7.939 1.00 0.00 N ATOM 334 CZ ARG A 84 14.071 10.199 -6.899 1.00 0.00 C ATOM 335 NH1 ARG A 84 13.170 9.539 -6.182 1.00 0.00 N ATOM 336 NH2 ARG A 84 14.382 11.446 -6.574 1.00 0.00 N ATOM 0 H ARG A 84 11.479 4.302 -9.017 1.00 0.00 H new ATOM 0 HA ARG A 84 11.150 6.496 -9.095 1.00 0.00 H new ATOM 0 HB2 ARG A 84 13.844 6.237 -9.722 1.00 0.00 H new ATOM 0 HB3 ARG A 84 13.243 7.198 -11.058 1.00 0.00 H new ATOM 0 HG2 ARG A 84 12.960 9.039 -9.769 1.00 0.00 H new ATOM 0 HG3 ARG A 84 12.240 8.131 -8.454 1.00 0.00 H new ATOM 0 HD2 ARG A 84 14.332 7.596 -7.498 1.00 0.00 H new ATOM 0 HD3 ARG A 84 15.203 7.889 -8.990 1.00 0.00 H new ATOM 0 HE ARG A 84 15.348 10.154 -8.466 1.00 0.00 H new ATOM 0 HH11 ARG A 84 12.927 8.579 -6.427 1.00 0.00 H new ATOM 0 HH12 ARG A 84 12.721 9.992 -5.386 1.00 0.00 H new ATOM 0 HH21 ARG A 84 15.074 11.958 -7.121 1.00 0.00 H new ATOM 0 HH22 ARG A 84 13.929 11.893 -5.777 1.00 0.00 H new ATOM 350 N ASP A 85 10.217 5.440 -11.746 1.00 0.00 N ATOM 351 CA ASP A 85 9.391 5.603 -12.937 1.00 0.00 C ATOM 352 C ASP A 85 8.017 4.976 -12.730 1.00 0.00 C ATOM 353 O ASP A 85 7.739 4.399 -11.679 1.00 0.00 O ATOM 354 CB ASP A 85 10.075 4.968 -14.148 1.00 0.00 C ATOM 355 CG ASP A 85 11.459 5.536 -14.395 1.00 0.00 C ATOM 356 OD1 ASP A 85 11.641 6.757 -14.208 1.00 0.00 O ATOM 357 OD2 ASP A 85 12.361 4.759 -14.773 1.00 0.00 O ATOM 0 H ASP A 85 10.233 4.492 -11.370 1.00 0.00 H new ATOM 0 HA ASP A 85 9.263 6.670 -13.119 1.00 0.00 H new ATOM 0 HB2 ASP A 85 10.149 3.891 -13.997 1.00 0.00 H new ATOM 0 HB3 ASP A 85 9.458 5.124 -15.033 1.00 0.00 H new ATOM 362 N CYS A 86 7.162 5.087 -13.741 1.00 0.00 N ATOM 363 CA CYS A 86 5.821 4.521 -13.669 1.00 0.00 C ATOM 364 C CYS A 86 5.739 3.240 -14.488 1.00 0.00 C ATOM 365 O CYS A 86 5.734 3.273 -15.718 1.00 0.00 O ATOM 366 CB CYS A 86 4.780 5.530 -14.160 1.00 0.00 C ATOM 367 SG CYS A 86 5.215 6.356 -15.726 1.00 0.00 S ATOM 0 H CYS A 86 7.374 5.563 -14.618 1.00 0.00 H new ATOM 0 HA CYS A 86 5.607 4.284 -12.627 1.00 0.00 H new ATOM 0 HB2 CYS A 86 3.826 5.018 -14.286 1.00 0.00 H new ATOM 0 HB3 CYS A 86 4.635 6.289 -13.391 1.00 0.00 H new ATOM 0 HG CYS A 86 5.675 5.478 -16.567 1.00 0.00 H new ATOM 372 N ILE A 87 5.686 2.109 -13.794 1.00 0.00 N ATOM 373 CA ILE A 87 5.616 0.812 -14.449 1.00 0.00 C ATOM 374 C ILE A 87 4.182 0.294 -14.500 1.00 0.00 C ATOM 375 O ILE A 87 3.390 0.538 -13.592 1.00 0.00 O ATOM 376 CB ILE A 87 6.501 -0.222 -13.727 1.00 0.00 C ATOM 377 CG1 ILE A 87 7.902 0.345 -13.495 1.00 0.00 C ATOM 378 CG2 ILE A 87 6.576 -1.512 -14.528 1.00 0.00 C ATOM 379 CD1 ILE A 87 7.982 1.315 -12.336 1.00 0.00 C ATOM 0 H ILE A 87 5.690 2.066 -12.775 1.00 0.00 H new ATOM 0 HA ILE A 87 5.981 0.949 -15.467 1.00 0.00 H new ATOM 0 HB ILE A 87 6.052 -0.444 -12.759 1.00 0.00 H new ATOM 0 HG12 ILE A 87 8.593 -0.479 -13.316 1.00 0.00 H new ATOM 0 HG13 ILE A 87 8.235 0.849 -14.402 1.00 0.00 H new ATOM 0 HG21 ILE A 87 7.205 -2.230 -14.003 1.00 0.00 H new ATOM 0 HG22 ILE A 87 5.574 -1.925 -14.647 1.00 0.00 H new ATOM 0 HG23 ILE A 87 7.002 -1.306 -15.510 1.00 0.00 H new ATOM 0 HD11 ILE A 87 9.006 1.675 -12.233 1.00 0.00 H new ATOM 0 HD12 ILE A 87 7.318 2.159 -12.521 1.00 0.00 H new ATOM 0 HD13 ILE A 87 7.681 0.811 -11.418 1.00 0.00 H new ATOM 391 N SER A 88 3.858 -0.425 -15.571 1.00 0.00 N ATOM 392 CA SER A 88 2.520 -0.981 -15.741 1.00 0.00 C ATOM 393 C SER A 88 2.384 -2.297 -14.983 1.00 0.00 C ATOM 394 O SER A 88 3.374 -2.859 -14.519 1.00 0.00 O ATOM 395 CB SER A 88 2.223 -1.198 -17.225 1.00 0.00 C ATOM 396 OG SER A 88 3.412 -1.447 -17.954 1.00 0.00 O ATOM 0 H SER A 88 4.503 -0.636 -16.333 1.00 0.00 H new ATOM 0 HA SER A 88 1.799 -0.271 -15.335 1.00 0.00 H new ATOM 0 HB2 SER A 88 1.538 -2.038 -17.343 1.00 0.00 H new ATOM 0 HB3 SER A 88 1.722 -0.319 -17.631 1.00 0.00 H new ATOM 0 HG SER A 88 3.218 -1.425 -18.914 1.00 0.00 H new ATOM 402 N CYS A 89 1.151 -2.782 -14.859 1.00 0.00 N ATOM 403 CA CYS A 89 0.892 -4.034 -14.154 1.00 0.00 C ATOM 404 C CYS A 89 0.601 -5.164 -15.136 1.00 0.00 C ATOM 405 O CYS A 89 1.064 -6.290 -14.956 1.00 0.00 O ATOM 406 CB CYS A 89 -0.285 -3.870 -13.188 1.00 0.00 C ATOM 407 SG CYS A 89 0.126 -2.987 -11.647 1.00 0.00 S ATOM 0 H CYS A 89 0.319 -2.329 -15.236 1.00 0.00 H new ATOM 0 HA CYS A 89 1.787 -4.290 -13.586 1.00 0.00 H new ATOM 0 HB2 CYS A 89 -1.086 -3.334 -13.697 1.00 0.00 H new ATOM 0 HB3 CYS A 89 -0.672 -4.857 -12.935 1.00 0.00 H new ATOM 412 N ALA A 90 -0.172 -4.856 -16.173 1.00 0.00 N ATOM 413 CA ALA A 90 -0.528 -5.847 -17.181 1.00 0.00 C ATOM 414 C ALA A 90 0.700 -6.305 -17.961 1.00 0.00 C ATOM 415 O ALA A 90 0.804 -7.471 -18.347 1.00 0.00 O ATOM 416 CB ALA A 90 -1.579 -5.282 -18.126 1.00 0.00 C ATOM 0 H ALA A 90 -0.563 -3.928 -16.337 1.00 0.00 H new ATOM 0 HA ALA A 90 -0.943 -6.716 -16.671 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -1.836 -6.032 -18.874 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -2.471 -5.013 -17.560 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -1.184 -4.396 -18.622 1.00 0.00 H new ATOM 422 N SER A 91 1.628 -5.382 -18.194 1.00 0.00 N ATOM 423 CA SER A 91 2.848 -5.691 -18.932 1.00 0.00 C ATOM 424 C SER A 91 3.782 -6.586 -18.118 1.00 0.00 C ATOM 425 O SER A 91 4.721 -7.168 -18.661 1.00 0.00 O ATOM 426 CB SER A 91 3.571 -4.400 -19.320 1.00 0.00 C ATOM 427 OG SER A 91 3.277 -4.033 -20.656 1.00 0.00 O ATOM 0 H SER A 91 1.558 -4.413 -17.882 1.00 0.00 H new ATOM 0 HA SER A 91 2.563 -6.232 -19.835 1.00 0.00 H new ATOM 0 HB2 SER A 91 3.275 -3.597 -18.645 1.00 0.00 H new ATOM 0 HB3 SER A 91 4.647 -4.533 -19.204 1.00 0.00 H new ATOM 0 HG SER A 91 3.750 -3.204 -20.879 1.00 0.00 H new ATOM 433 N ILE A 92 3.524 -6.693 -16.817 1.00 0.00 N ATOM 434 CA ILE A 92 4.353 -7.516 -15.945 1.00 0.00 C ATOM 435 C ILE A 92 3.542 -8.628 -15.286 1.00 0.00 C ATOM 436 O ILE A 92 3.944 -9.167 -14.254 1.00 0.00 O ATOM 437 CB ILE A 92 5.029 -6.675 -14.845 1.00 0.00 C ATOM 438 CG1 ILE A 92 4.042 -5.662 -14.263 1.00 0.00 C ATOM 439 CG2 ILE A 92 6.258 -5.969 -15.396 1.00 0.00 C ATOM 440 CD1 ILE A 92 4.612 -4.849 -13.121 1.00 0.00 C ATOM 0 H ILE A 92 2.751 -6.222 -16.347 1.00 0.00 H new ATOM 0 HA ILE A 92 5.120 -7.959 -16.580 1.00 0.00 H new ATOM 0 HB ILE A 92 5.346 -7.343 -14.045 1.00 0.00 H new ATOM 0 HG12 ILE A 92 3.720 -4.985 -15.054 1.00 0.00 H new ATOM 0 HG13 ILE A 92 3.155 -6.191 -13.914 1.00 0.00 H new ATOM 0 HG21 ILE A 92 6.724 -5.379 -14.606 1.00 0.00 H new ATOM 0 HG22 ILE A 92 6.969 -6.709 -15.763 1.00 0.00 H new ATOM 0 HG23 ILE A 92 5.964 -5.312 -16.214 1.00 0.00 H new ATOM 0 HD11 ILE A 92 3.857 -4.152 -12.758 1.00 0.00 H new ATOM 0 HD12 ILE A 92 4.908 -5.516 -12.312 1.00 0.00 H new ATOM 0 HD13 ILE A 92 5.482 -4.292 -13.469 1.00 0.00 H new ATOM 452 N CYS A 93 2.405 -8.979 -15.884 1.00 0.00 N ATOM 453 CA CYS A 93 1.563 -10.037 -15.337 1.00 0.00 C ATOM 454 C CYS A 93 2.318 -11.359 -15.282 1.00 0.00 C ATOM 455 O CYS A 93 2.718 -11.904 -16.310 1.00 0.00 O ATOM 456 CB CYS A 93 0.278 -10.191 -16.154 1.00 0.00 C ATOM 457 SG CYS A 93 -1.113 -9.196 -15.526 1.00 0.00 S ATOM 0 H CYS A 93 2.050 -8.550 -16.739 1.00 0.00 H new ATOM 0 HA CYS A 93 1.291 -9.754 -14.320 1.00 0.00 H new ATOM 0 HB2 CYS A 93 0.479 -9.907 -17.187 1.00 0.00 H new ATOM 0 HB3 CYS A 93 -0.013 -11.241 -16.163 1.00 0.00 H new ATOM 462 N GLY A 94 2.513 -11.863 -14.068 1.00 0.00 N ATOM 463 CA GLY A 94 3.226 -13.113 -13.887 1.00 0.00 C ATOM 464 C GLY A 94 4.492 -12.938 -13.071 1.00 0.00 C ATOM 465 O GLY A 94 4.950 -13.872 -12.415 1.00 0.00 O ATOM 0 H GLY A 94 2.189 -11.427 -13.205 1.00 0.00 H new ATOM 0 HA2 GLY A 94 2.574 -13.833 -13.393 1.00 0.00 H new ATOM 0 HA3 GLY A 94 3.479 -13.529 -14.862 1.00 0.00 H new ATOM 469 N GLN A 95 5.057 -11.734 -13.112 1.00 0.00 N ATOM 470 CA GLN A 95 6.277 -11.432 -12.371 1.00 0.00 C ATOM 471 C GLN A 95 6.295 -9.972 -11.928 1.00 0.00 C ATOM 472 O GLN A 95 7.228 -9.229 -12.233 1.00 0.00 O ATOM 473 CB GLN A 95 7.508 -11.735 -13.229 1.00 0.00 C ATOM 474 CG GLN A 95 7.977 -13.177 -13.135 1.00 0.00 C ATOM 475 CD GLN A 95 9.060 -13.373 -12.094 1.00 0.00 C ATOM 476 OE1 GLN A 95 8.833 -13.174 -10.900 1.00 0.00 O ATOM 477 NE2 GLN A 95 10.248 -13.764 -12.542 1.00 0.00 N ATOM 0 H GLN A 95 4.688 -10.951 -13.652 1.00 0.00 H new ATOM 0 HA GLN A 95 6.300 -12.063 -11.482 1.00 0.00 H new ATOM 0 HB2 GLN A 95 7.281 -11.503 -14.270 1.00 0.00 H new ATOM 0 HB3 GLN A 95 8.322 -11.077 -12.926 1.00 0.00 H new ATOM 0 HG2 GLN A 95 7.127 -13.816 -12.894 1.00 0.00 H new ATOM 0 HG3 GLN A 95 8.351 -13.497 -14.107 1.00 0.00 H new ATOM 0 HE21 GLN A 95 10.391 -13.917 -13.540 1.00 0.00 H new ATOM 0 HE22 GLN A 95 11.017 -13.911 -11.888 1.00 0.00 H new ATOM 486 N HIS A 96 5.253 -9.566 -11.207 1.00 0.00 N ATOM 487 CA HIS A 96 5.142 -8.194 -10.721 1.00 0.00 C ATOM 488 C HIS A 96 4.980 -8.165 -9.204 1.00 0.00 C ATOM 489 O HIS A 96 4.576 -9.158 -8.596 1.00 0.00 O ATOM 490 CB HIS A 96 3.955 -7.497 -11.383 1.00 0.00 C ATOM 491 CG HIS A 96 2.680 -8.271 -11.278 1.00 0.00 C ATOM 492 ND1 HIS A 96 1.897 -8.581 -12.367 1.00 0.00 N ATOM 493 CD2 HIS A 96 2.053 -8.801 -10.202 1.00 0.00 C ATOM 494 CE1 HIS A 96 0.844 -9.269 -11.968 1.00 0.00 C ATOM 495 NE2 HIS A 96 0.913 -9.418 -10.659 1.00 0.00 N ATOM 0 H HIS A 96 4.473 -10.169 -10.946 1.00 0.00 H new ATOM 0 HA HIS A 96 6.060 -7.666 -10.980 1.00 0.00 H new ATOM 0 HB2 HIS A 96 3.816 -6.518 -10.925 1.00 0.00 H new ATOM 0 HB3 HIS A 96 4.183 -7.327 -12.435 1.00 0.00 H new ATOM 0 HD1 HIS A 96 2.099 -8.320 -13.332 1.00 0.00 H new ATOM 0 HD2 HIS A 96 2.386 -8.749 -9.176 1.00 0.00 H new ATOM 0 HE1 HIS A 96 0.058 -9.646 -12.606 1.00 0.00 H new ATOM 504 N PRO A 97 5.289 -7.022 -8.567 1.00 0.00 N ATOM 505 CA PRO A 97 5.170 -6.872 -7.112 1.00 0.00 C ATOM 506 C PRO A 97 3.735 -7.071 -6.631 1.00 0.00 C ATOM 507 O PRO A 97 2.807 -7.153 -7.435 1.00 0.00 O ATOM 508 CB PRO A 97 5.631 -5.433 -6.852 1.00 0.00 C ATOM 509 CG PRO A 97 5.512 -4.741 -8.167 1.00 0.00 C ATOM 510 CD PRO A 97 5.775 -5.789 -9.209 1.00 0.00 C ATOM 0 HA PRO A 97 5.759 -7.617 -6.577 1.00 0.00 H new ATOM 0 HB2 PRO A 97 5.011 -4.951 -6.096 1.00 0.00 H new ATOM 0 HB3 PRO A 97 6.657 -5.408 -6.485 1.00 0.00 H new ATOM 0 HG2 PRO A 97 4.520 -4.307 -8.291 1.00 0.00 H new ATOM 0 HG3 PRO A 97 6.230 -3.924 -8.245 1.00 0.00 H new ATOM 0 HD2 PRO A 97 5.242 -5.579 -10.136 1.00 0.00 H new ATOM 0 HD3 PRO A 97 6.834 -5.854 -9.458 1.00 0.00 H new ATOM 518 N LYS A 98 3.563 -7.150 -5.316 1.00 0.00 N ATOM 519 CA LYS A 98 2.243 -7.343 -4.724 1.00 0.00 C ATOM 520 C LYS A 98 1.270 -6.254 -5.176 1.00 0.00 C ATOM 521 O LYS A 98 0.064 -6.482 -5.255 1.00 0.00 O ATOM 522 CB LYS A 98 2.344 -7.345 -3.197 1.00 0.00 C ATOM 523 CG LYS A 98 1.035 -7.682 -2.501 1.00 0.00 C ATOM 524 CD LYS A 98 0.807 -6.801 -1.283 1.00 0.00 C ATOM 525 CE LYS A 98 0.484 -5.370 -1.684 1.00 0.00 C ATOM 526 NZ LYS A 98 0.320 -4.484 -0.498 1.00 0.00 N ATOM 0 H LYS A 98 4.322 -7.083 -4.638 1.00 0.00 H new ATOM 0 HA LYS A 98 1.862 -8.306 -5.063 1.00 0.00 H new ATOM 0 HB2 LYS A 98 3.104 -8.065 -2.892 1.00 0.00 H new ATOM 0 HB3 LYS A 98 2.682 -6.364 -2.862 1.00 0.00 H new ATOM 0 HG2 LYS A 98 0.208 -7.559 -3.200 1.00 0.00 H new ATOM 0 HG3 LYS A 98 1.042 -8.729 -2.198 1.00 0.00 H new ATOM 0 HD2 LYS A 98 -0.011 -7.207 -0.687 1.00 0.00 H new ATOM 0 HD3 LYS A 98 1.696 -6.812 -0.653 1.00 0.00 H new ATOM 0 HE2 LYS A 98 1.281 -4.982 -2.319 1.00 0.00 H new ATOM 0 HE3 LYS A 98 -0.431 -5.357 -2.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 98 0.101 -3.518 -0.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 98 -0.457 -4.839 0.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 98 1.201 -4.476 0.054 1.00 0.00 H new ATOM 540 N GLN A 99 1.804 -5.071 -5.468 1.00 0.00 N ATOM 541 CA GLN A 99 0.982 -3.947 -5.908 1.00 0.00 C ATOM 542 C GLN A 99 0.180 -4.306 -7.156 1.00 0.00 C ATOM 543 O GLN A 99 -0.966 -3.885 -7.311 1.00 0.00 O ATOM 544 CB GLN A 99 1.860 -2.726 -6.188 1.00 0.00 C ATOM 545 CG GLN A 99 1.140 -1.403 -5.983 1.00 0.00 C ATOM 546 CD GLN A 99 1.251 -0.892 -4.561 1.00 0.00 C ATOM 547 OE1 GLN A 99 0.245 -0.594 -3.916 1.00 0.00 O ATOM 548 NE2 GLN A 99 2.478 -0.786 -4.063 1.00 0.00 N ATOM 0 H GLN A 99 2.801 -4.866 -5.408 1.00 0.00 H new ATOM 0 HA GLN A 99 0.282 -3.710 -5.107 1.00 0.00 H new ATOM 0 HB2 GLN A 99 2.734 -2.760 -5.538 1.00 0.00 H new ATOM 0 HB3 GLN A 99 2.224 -2.778 -7.214 1.00 0.00 H new ATOM 0 HG2 GLN A 99 1.553 -0.660 -6.665 1.00 0.00 H new ATOM 0 HG3 GLN A 99 0.088 -1.523 -6.241 1.00 0.00 H new ATOM 0 HE21 GLN A 99 3.284 -1.044 -4.633 1.00 0.00 H new ATOM 0 HE22 GLN A 99 2.614 -0.447 -3.111 1.00 0.00 H new ATOM 557 N CYS A 100 0.788 -5.090 -8.041 1.00 0.00 N ATOM 558 CA CYS A 100 0.129 -5.509 -9.273 1.00 0.00 C ATOM 559 C CYS A 100 -0.544 -6.869 -9.098 1.00 0.00 C ATOM 560 O CYS A 100 -0.796 -7.575 -10.074 1.00 0.00 O ATOM 561 CB CYS A 100 1.142 -5.575 -10.418 1.00 0.00 C ATOM 562 SG CYS A 100 1.773 -3.949 -10.951 1.00 0.00 S ATOM 0 H CYS A 100 1.736 -5.448 -7.928 1.00 0.00 H new ATOM 0 HA CYS A 100 -0.638 -4.773 -9.513 1.00 0.00 H new ATOM 0 HB2 CYS A 100 1.983 -6.195 -10.109 1.00 0.00 H new ATOM 0 HB3 CYS A 100 0.678 -6.070 -11.271 1.00 0.00 H new ATOM 567 N ALA A 101 -0.829 -7.233 -7.851 1.00 0.00 N ATOM 568 CA ALA A 101 -1.468 -8.509 -7.554 1.00 0.00 C ATOM 569 C ALA A 101 -2.950 -8.490 -7.918 1.00 0.00 C ATOM 570 O ALA A 101 -3.561 -9.538 -8.126 1.00 0.00 O ATOM 571 CB ALA A 101 -1.289 -8.859 -6.084 1.00 0.00 C ATOM 0 H ALA A 101 -0.627 -6.662 -7.031 1.00 0.00 H new ATOM 0 HA ALA A 101 -0.986 -9.274 -8.163 1.00 0.00 H new ATOM 0 HB1 ALA A 101 -1.771 -9.814 -5.876 1.00 0.00 H new ATOM 0 HB2 ALA A 101 -0.226 -8.931 -5.854 1.00 0.00 H new ATOM 0 HB3 ALA A 101 -1.742 -8.082 -5.467 1.00 0.00 H new ATOM 577 N TYR A 102 -3.526 -7.295 -7.993 1.00 0.00 N ATOM 578 CA TYR A 102 -4.937 -7.149 -8.332 1.00 0.00 C ATOM 579 C TYR A 102 -5.190 -7.450 -9.809 1.00 0.00 C ATOM 580 O TYR A 102 -6.338 -7.554 -10.239 1.00 0.00 O ATOM 581 CB TYR A 102 -5.416 -5.734 -8.003 1.00 0.00 C ATOM 582 CG TYR A 102 -4.678 -4.656 -8.764 1.00 0.00 C ATOM 583 CD1 TYR A 102 -4.957 -4.411 -10.103 1.00 0.00 C ATOM 584 CD2 TYR A 102 -3.703 -3.885 -8.145 1.00 0.00 C ATOM 585 CE1 TYR A 102 -4.285 -3.427 -10.803 1.00 0.00 C ATOM 586 CE2 TYR A 102 -3.026 -2.900 -8.839 1.00 0.00 C ATOM 587 CZ TYR A 102 -3.321 -2.675 -10.167 1.00 0.00 C ATOM 588 OH TYR A 102 -2.649 -1.696 -10.860 1.00 0.00 O ATOM 0 H TYR A 102 -3.039 -6.415 -7.824 1.00 0.00 H new ATOM 0 HA TYR A 102 -5.498 -7.870 -7.737 1.00 0.00 H new ATOM 0 HB2 TYR A 102 -6.481 -5.659 -8.223 1.00 0.00 H new ATOM 0 HB3 TYR A 102 -5.298 -5.558 -6.934 1.00 0.00 H new ATOM 0 HD1 TYR A 102 -5.711 -4.999 -10.605 1.00 0.00 H new ATOM 0 HD2 TYR A 102 -3.470 -4.058 -7.105 1.00 0.00 H new ATOM 0 HE1 TYR A 102 -4.514 -3.248 -11.843 1.00 0.00 H new ATOM 0 HE2 TYR A 102 -2.270 -2.309 -8.344 1.00 0.00 H new ATOM 0 HH TYR A 102 -1.814 -2.063 -11.217 1.00 0.00 H new ATOM 598 N PHE A 103 -4.116 -7.585 -10.583 1.00 0.00 N ATOM 599 CA PHE A 103 -4.236 -7.868 -12.008 1.00 0.00 C ATOM 600 C PHE A 103 -4.060 -9.359 -12.281 1.00 0.00 C ATOM 601 O PHE A 103 -5.011 -10.048 -12.651 1.00 0.00 O ATOM 602 CB PHE A 103 -3.198 -7.063 -12.793 1.00 0.00 C ATOM 603 CG PHE A 103 -3.648 -6.688 -14.175 1.00 0.00 C ATOM 604 CD1 PHE A 103 -4.211 -7.633 -15.018 1.00 0.00 C ATOM 605 CD2 PHE A 103 -3.508 -5.387 -14.629 1.00 0.00 C ATOM 606 CE1 PHE A 103 -4.626 -7.286 -16.290 1.00 0.00 C ATOM 607 CE2 PHE A 103 -3.922 -5.035 -15.900 1.00 0.00 C ATOM 608 CZ PHE A 103 -4.481 -5.986 -16.731 1.00 0.00 C ATOM 0 H PHE A 103 -3.156 -7.503 -10.247 1.00 0.00 H new ATOM 0 HA PHE A 103 -5.234 -7.575 -12.333 1.00 0.00 H new ATOM 0 HB2 PHE A 103 -2.960 -6.155 -12.239 1.00 0.00 H new ATOM 0 HB3 PHE A 103 -2.278 -7.644 -12.864 1.00 0.00 H new ATOM 0 HD1 PHE A 103 -4.327 -8.651 -14.677 1.00 0.00 H new ATOM 0 HD2 PHE A 103 -3.071 -4.640 -13.983 1.00 0.00 H new ATOM 0 HE1 PHE A 103 -5.063 -8.031 -16.938 1.00 0.00 H new ATOM 0 HE2 PHE A 103 -3.808 -4.017 -16.243 1.00 0.00 H new ATOM 0 HZ PHE A 103 -4.804 -5.713 -17.725 1.00 0.00 H new ATOM 618 N CYS A 104 -2.840 -9.853 -12.091 1.00 0.00 N ATOM 619 CA CYS A 104 -2.542 -11.264 -12.309 1.00 0.00 C ATOM 620 C CYS A 104 -1.708 -11.822 -11.159 1.00 0.00 C ATOM 621 O CYS A 104 -0.480 -11.737 -11.174 1.00 0.00 O ATOM 622 CB CYS A 104 -1.793 -11.462 -13.628 1.00 0.00 C ATOM 623 SG CYS A 104 -2.517 -10.586 -15.054 1.00 0.00 S ATOM 0 H CYS A 104 -2.042 -9.296 -11.786 1.00 0.00 H new ATOM 0 HA CYS A 104 -3.489 -11.802 -12.355 1.00 0.00 H new ATOM 0 HB2 CYS A 104 -0.763 -11.129 -13.499 1.00 0.00 H new ATOM 0 HB3 CYS A 104 -1.757 -12.528 -13.853 1.00 0.00 H new ATOM 628 N GLU A 105 -2.380 -12.386 -10.161 1.00 0.00 N ATOM 629 CA GLU A 105 -1.693 -12.952 -9.005 1.00 0.00 C ATOM 630 C GLU A 105 -2.534 -14.040 -8.345 1.00 0.00 C ATOM 631 O GLU A 105 -3.565 -14.451 -8.880 1.00 0.00 O ATOM 632 CB GLU A 105 -1.368 -11.854 -7.989 1.00 0.00 C ATOM 633 CG GLU A 105 0.115 -11.525 -7.899 1.00 0.00 C ATOM 634 CD GLU A 105 0.949 -12.690 -7.402 1.00 0.00 C ATOM 635 OE1 GLU A 105 0.360 -13.717 -7.005 1.00 0.00 O ATOM 636 OE2 GLU A 105 2.192 -12.575 -7.410 1.00 0.00 O ATOM 0 H GLU A 105 -3.397 -12.463 -10.129 1.00 0.00 H new ATOM 0 HA GLU A 105 -0.763 -13.402 -9.354 1.00 0.00 H new ATOM 0 HB2 GLU A 105 -1.916 -10.950 -8.256 1.00 0.00 H new ATOM 0 HB3 GLU A 105 -1.723 -12.164 -7.006 1.00 0.00 H new ATOM 0 HG2 GLU A 105 0.475 -11.220 -8.882 1.00 0.00 H new ATOM 0 HG3 GLU A 105 0.253 -10.675 -7.231 1.00 0.00 H new ATOM 643 N ASN A 106 -2.074 -14.502 -7.183 1.00 0.00 N ATOM 644 CA ASN A 106 -2.759 -15.552 -6.422 1.00 0.00 C ATOM 645 C ASN A 106 -4.278 -15.436 -6.542 1.00 0.00 C ATOM 646 O ASN A 106 -4.983 -16.443 -6.622 1.00 0.00 O ATOM 647 CB ASN A 106 -2.361 -15.487 -4.943 1.00 0.00 C ATOM 648 CG ASN A 106 -0.885 -15.200 -4.741 1.00 0.00 C ATOM 649 OD1 ASN A 106 -0.059 -16.112 -4.719 1.00 0.00 O ATOM 650 ND2 ASN A 106 -0.547 -13.922 -4.590 1.00 0.00 N ATOM 0 H ASN A 106 -1.219 -14.162 -6.742 1.00 0.00 H new ATOM 0 HA ASN A 106 -2.452 -16.509 -6.844 1.00 0.00 H new ATOM 0 HB2 ASN A 106 -2.948 -14.713 -4.448 1.00 0.00 H new ATOM 0 HB3 ASN A 106 -2.611 -16.433 -4.463 1.00 0.00 H new ATOM 0 HD21 ASN A 106 0.430 -13.666 -4.449 1.00 0.00 H new ATOM 0 HD22 ASN A 106 -1.265 -13.198 -4.615 1.00 0.00 H new