USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 490 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 31 MET CE :methyl 148:sc= -0.64 (180deg=-1.81!) USER MOD Set 1.2: A 77 MET CE :methyl 176:sc= 0 (180deg=-0.0079) USER MOD Set 2.1: A 48 GLN :FLIP amide:sc= 0.638 F(o=-2.3!,f=1.8) USER MOD Set 2.2: A 66 THR OG1 : rot -111:sc= 1.13 USER MOD Single : A 26 TYR OH : rot 130:sc= -0.893 USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.256 USER MOD Single : A 32 SER OG : rot 131:sc= -0.401 USER MOD Single : A 34 ASN : amide:sc= -1.56 K(o=-1.6,f=-14!) USER MOD Single : A 45 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00469) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 CYS SG : rot 180:sc= 0 USER MOD Single : A 75 CYS SG : rot -13:sc= 0.611 USER MOD Single : A 76 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 79 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 186 N ALA A 17 -8.551 -7.262 2.317 1.00 0.00 N ATOM 187 CA ALA A 17 -7.458 -6.317 2.505 1.00 0.00 C ATOM 188 C ALA A 17 -7.979 -4.957 2.958 1.00 0.00 C ATOM 189 O ALA A 17 -8.446 -4.159 2.145 1.00 0.00 O ATOM 190 CB ALA A 17 -6.655 -6.175 1.220 1.00 0.00 C ATOM 0 HA ALA A 17 -6.806 -6.706 3.287 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.842 -5.466 1.376 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.243 -7.144 0.940 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -7.305 -5.813 0.423 1.00 0.00 H new ATOM 196 N ARG A 18 -7.897 -4.701 4.259 1.00 0.00 N ATOM 197 CA ARG A 18 -8.362 -3.438 4.820 1.00 0.00 C ATOM 198 C ARG A 18 -8.099 -2.285 3.856 1.00 0.00 C ATOM 199 O ARG A 18 -6.954 -2.021 3.487 1.00 0.00 O ATOM 200 CB ARG A 18 -7.674 -3.165 6.159 1.00 0.00 C ATOM 201 CG ARG A 18 -8.404 -3.761 7.351 1.00 0.00 C ATOM 202 CD ARG A 18 -7.443 -4.099 8.480 1.00 0.00 C ATOM 203 NE ARG A 18 -8.097 -4.062 9.786 1.00 0.00 N ATOM 204 CZ ARG A 18 -8.799 -5.073 10.285 1.00 0.00 C ATOM 205 NH1 ARG A 18 -8.936 -6.196 9.593 1.00 0.00 N ATOM 206 NH2 ARG A 18 -9.364 -4.963 11.481 1.00 0.00 N ATOM 0 H ARG A 18 -7.513 -5.351 4.945 1.00 0.00 H new ATOM 0 HA ARG A 18 -9.437 -3.516 4.982 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -6.661 -3.567 6.126 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -7.585 -2.088 6.299 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -9.154 -3.056 7.709 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -8.934 -4.661 7.041 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -7.023 -5.091 8.313 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -6.611 -3.395 8.471 1.00 0.00 H new ATOM 0 HE ARG A 18 -8.010 -3.213 10.345 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -8.502 -6.285 8.674 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -9.476 -6.970 9.979 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -9.259 -4.102 12.017 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -9.903 -5.740 11.864 1.00 0.00 H new ATOM 220 N ILE A 19 -9.165 -1.603 3.452 1.00 0.00 N ATOM 221 CA ILE A 19 -9.048 -0.478 2.532 1.00 0.00 C ATOM 222 C ILE A 19 -8.877 0.835 3.287 1.00 0.00 C ATOM 223 O ILE A 19 -9.822 1.342 3.893 1.00 0.00 O ATOM 224 CB ILE A 19 -10.279 -0.373 1.613 1.00 0.00 C ATOM 225 CG1 ILE A 19 -10.553 -1.717 0.934 1.00 0.00 C ATOM 226 CG2 ILE A 19 -10.072 0.719 0.574 1.00 0.00 C ATOM 227 CD1 ILE A 19 -9.561 -2.056 -0.156 1.00 0.00 C ATOM 0 H ILE A 19 -10.119 -1.809 3.747 1.00 0.00 H new ATOM 0 HA ILE A 19 -8.163 -0.660 1.922 1.00 0.00 H new ATOM 0 HB ILE A 19 -11.146 -0.111 2.220 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -10.537 -2.505 1.687 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -11.557 -1.702 0.509 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -10.950 0.781 -0.068 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -9.921 1.675 1.076 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -9.196 0.484 -0.031 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -9.816 -3.021 -0.593 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -9.593 -1.288 -0.929 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -8.558 -2.103 0.267 1.00 0.00 H new ATOM 239 N PHE A 20 -7.667 1.382 3.247 1.00 0.00 N ATOM 240 CA PHE A 20 -7.372 2.638 3.927 1.00 0.00 C ATOM 241 C PHE A 20 -7.004 3.727 2.923 1.00 0.00 C ATOM 242 O PHE A 20 -6.248 3.489 1.981 1.00 0.00 O ATOM 243 CB PHE A 20 -6.231 2.444 4.928 1.00 0.00 C ATOM 244 CG PHE A 20 -6.679 1.883 6.247 1.00 0.00 C ATOM 245 CD1 PHE A 20 -7.446 0.730 6.300 1.00 0.00 C ATOM 246 CD2 PHE A 20 -6.334 2.509 7.434 1.00 0.00 C ATOM 247 CE1 PHE A 20 -7.860 0.211 7.512 1.00 0.00 C ATOM 248 CE2 PHE A 20 -6.745 1.995 8.649 1.00 0.00 C ATOM 249 CZ PHE A 20 -7.510 0.845 8.688 1.00 0.00 C ATOM 0 H PHE A 20 -6.874 0.975 2.751 1.00 0.00 H new ATOM 0 HA PHE A 20 -8.268 2.951 4.463 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.486 1.777 4.493 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -5.741 3.402 5.098 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -7.723 0.231 5.383 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -5.737 3.409 7.409 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -8.456 -0.689 7.540 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -6.469 2.492 9.567 1.00 0.00 H new ATOM 0 HZ PHE A 20 -7.834 0.443 9.637 1.00 0.00 H new ATOM 259 N VAL A 21 -7.546 4.923 3.132 1.00 0.00 N ATOM 260 CA VAL A 21 -7.275 6.049 2.247 1.00 0.00 C ATOM 261 C VAL A 21 -6.281 7.018 2.878 1.00 0.00 C ATOM 262 O VAL A 21 -6.149 7.078 4.100 1.00 0.00 O ATOM 263 CB VAL A 21 -8.567 6.812 1.898 1.00 0.00 C ATOM 264 CG1 VAL A 21 -9.093 7.556 3.116 1.00 0.00 C ATOM 265 CG2 VAL A 21 -8.324 7.770 0.741 1.00 0.00 C ATOM 0 H VAL A 21 -8.175 5.137 3.906 1.00 0.00 H new ATOM 0 HA VAL A 21 -6.846 5.637 1.333 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.323 6.090 1.589 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -10.006 8.089 2.850 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.307 6.844 3.913 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -8.343 8.269 3.459 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -9.247 8.301 0.508 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -7.553 8.488 1.019 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.998 7.208 -0.134 1.00 0.00 H new ATOM 275 N ALA A 22 -5.584 7.774 2.036 1.00 0.00 N ATOM 276 CA ALA A 22 -4.603 8.742 2.512 1.00 0.00 C ATOM 277 C ALA A 22 -5.253 10.095 2.778 1.00 0.00 C ATOM 278 O ALA A 22 -5.843 10.700 1.882 1.00 0.00 O ATOM 279 CB ALA A 22 -3.473 8.886 1.503 1.00 0.00 C ATOM 0 H ALA A 22 -5.680 7.735 1.021 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.192 8.375 3.452 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.747 9.612 1.870 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.984 7.922 1.365 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -3.877 9.228 0.550 1.00 0.00 H new ATOM 285 N LEU A 23 -5.141 10.566 4.016 1.00 0.00 N ATOM 286 CA LEU A 23 -5.718 11.849 4.401 1.00 0.00 C ATOM 287 C LEU A 23 -4.829 13.004 3.950 1.00 0.00 C ATOM 288 O LEU A 23 -5.306 14.115 3.720 1.00 0.00 O ATOM 289 CB LEU A 23 -5.917 11.906 5.916 1.00 0.00 C ATOM 290 CG LEU A 23 -6.761 10.785 6.525 1.00 0.00 C ATOM 291 CD1 LEU A 23 -7.091 11.094 7.977 1.00 0.00 C ATOM 292 CD2 LEU A 23 -8.035 10.579 5.719 1.00 0.00 C ATOM 0 H LEU A 23 -4.656 10.079 4.769 1.00 0.00 H new ATOM 0 HA LEU A 23 -6.686 11.946 3.909 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.936 11.895 6.392 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.381 12.860 6.166 1.00 0.00 H new ATOM 0 HG LEU A 23 -6.182 9.862 6.494 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -7.692 10.286 8.394 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.167 11.191 8.547 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.651 12.028 8.032 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -8.623 9.778 6.167 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.618 11.500 5.718 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -7.778 10.311 4.694 1.00 0.00 H new ATOM 304 N PHE A 24 -3.534 12.732 3.823 1.00 0.00 N ATOM 305 CA PHE A 24 -2.578 13.748 3.398 1.00 0.00 C ATOM 306 C PHE A 24 -1.371 13.108 2.718 1.00 0.00 C ATOM 307 O PHE A 24 -0.828 12.114 3.201 1.00 0.00 O ATOM 308 CB PHE A 24 -2.120 14.581 4.597 1.00 0.00 C ATOM 309 CG PHE A 24 -3.179 14.751 5.648 1.00 0.00 C ATOM 310 CD1 PHE A 24 -3.302 13.836 6.681 1.00 0.00 C ATOM 311 CD2 PHE A 24 -4.052 15.826 5.604 1.00 0.00 C ATOM 312 CE1 PHE A 24 -4.276 13.989 7.649 1.00 0.00 C ATOM 313 CE2 PHE A 24 -5.028 15.986 6.570 1.00 0.00 C ATOM 314 CZ PHE A 24 -5.139 15.066 7.594 1.00 0.00 C ATOM 0 H PHE A 24 -3.123 11.817 4.008 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.074 14.400 2.680 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.247 14.108 5.046 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.805 15.564 4.247 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.629 12.993 6.730 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -3.969 16.548 4.805 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.362 13.267 8.448 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -5.702 16.829 6.524 1.00 0.00 H new ATOM 0 HZ PHE A 24 -5.900 15.189 8.351 1.00 0.00 H new ATOM 324 N ASP A 25 -0.958 13.685 1.595 1.00 0.00 N ATOM 325 CA ASP A 25 0.185 13.172 0.848 1.00 0.00 C ATOM 326 C ASP A 25 1.274 12.675 1.794 1.00 0.00 C ATOM 327 O ASP A 25 1.349 13.099 2.948 1.00 0.00 O ATOM 328 CB ASP A 25 0.748 14.256 -0.072 1.00 0.00 C ATOM 329 CG ASP A 25 0.753 15.624 0.581 1.00 0.00 C ATOM 330 OD1 ASP A 25 -0.344 16.164 0.835 1.00 0.00 O ATOM 331 OD2 ASP A 25 1.853 16.157 0.836 1.00 0.00 O ATOM 0 H ASP A 25 -1.397 14.508 1.182 1.00 0.00 H new ATOM 0 HA ASP A 25 -0.156 12.333 0.242 1.00 0.00 H new ATOM 0 HB2 ASP A 25 1.765 13.991 -0.361 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.157 14.295 -0.987 1.00 0.00 H new ATOM 336 N TYR A 26 2.115 11.774 1.299 1.00 0.00 N ATOM 337 CA TYR A 26 3.198 11.217 2.101 1.00 0.00 C ATOM 338 C TYR A 26 4.481 11.107 1.283 1.00 0.00 C ATOM 339 O TYR A 26 4.498 10.501 0.212 1.00 0.00 O ATOM 340 CB TYR A 26 2.804 9.840 2.640 1.00 0.00 C ATOM 341 CG TYR A 26 3.891 9.176 3.455 1.00 0.00 C ATOM 342 CD1 TYR A 26 4.838 9.932 4.134 1.00 0.00 C ATOM 343 CD2 TYR A 26 3.970 7.792 3.547 1.00 0.00 C ATOM 344 CE1 TYR A 26 5.833 9.330 4.879 1.00 0.00 C ATOM 345 CE2 TYR A 26 4.961 7.181 4.290 1.00 0.00 C ATOM 346 CZ TYR A 26 5.890 7.954 4.954 1.00 0.00 C ATOM 347 OH TYR A 26 6.879 7.349 5.696 1.00 0.00 O ATOM 0 H TYR A 26 2.068 11.414 0.346 1.00 0.00 H new ATOM 0 HA TYR A 26 3.380 11.890 2.939 1.00 0.00 H new ATOM 0 HB2 TYR A 26 1.911 9.942 3.256 1.00 0.00 H new ATOM 0 HB3 TYR A 26 2.542 9.193 1.803 1.00 0.00 H new ATOM 0 HD1 TYR A 26 4.795 11.010 4.078 1.00 0.00 H new ATOM 0 HD2 TYR A 26 3.244 7.183 3.029 1.00 0.00 H new ATOM 0 HE1 TYR A 26 6.562 9.933 5.400 1.00 0.00 H new ATOM 0 HE2 TYR A 26 5.008 6.104 4.351 1.00 0.00 H new ATOM 0 HH TYR A 26 6.478 6.686 6.296 1.00 0.00 H new ATOM 357 N ASP A 27 5.554 11.699 1.797 1.00 0.00 N ATOM 358 CA ASP A 27 6.843 11.668 1.116 1.00 0.00 C ATOM 359 C ASP A 27 7.933 11.137 2.042 1.00 0.00 C ATOM 360 O ASP A 27 8.523 11.873 2.834 1.00 0.00 O ATOM 361 CB ASP A 27 7.216 13.066 0.619 1.00 0.00 C ATOM 362 CG ASP A 27 6.468 13.450 -0.642 1.00 0.00 C ATOM 363 OD1 ASP A 27 6.581 12.715 -1.645 1.00 0.00 O ATOM 364 OD2 ASP A 27 5.770 14.486 -0.627 1.00 0.00 O ATOM 0 H ASP A 27 5.556 12.206 2.682 1.00 0.00 H new ATOM 0 HA ASP A 27 6.758 10.998 0.261 1.00 0.00 H new ATOM 0 HB2 ASP A 27 7.003 13.795 1.401 1.00 0.00 H new ATOM 0 HB3 ASP A 27 8.288 13.107 0.429 1.00 0.00 H new ATOM 369 N PRO A 28 8.208 9.827 1.943 1.00 0.00 N ATOM 370 CA PRO A 28 9.228 9.168 2.764 1.00 0.00 C ATOM 371 C PRO A 28 10.642 9.593 2.384 1.00 0.00 C ATOM 372 O PRO A 28 11.599 9.322 3.110 1.00 0.00 O ATOM 373 CB PRO A 28 9.018 7.682 2.464 1.00 0.00 C ATOM 374 CG PRO A 28 8.393 7.652 1.112 1.00 0.00 C ATOM 375 CD PRO A 28 7.544 8.890 1.021 1.00 0.00 C ATOM 0 HA PRO A 28 9.129 9.423 3.819 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.963 7.139 2.475 1.00 0.00 H new ATOM 0 HB3 PRO A 28 8.373 7.215 3.209 1.00 0.00 H new ATOM 0 HG2 PRO A 28 9.153 7.642 0.331 1.00 0.00 H new ATOM 0 HG3 PRO A 28 7.789 6.754 0.981 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.512 9.282 0.004 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.514 8.694 1.320 1.00 0.00 H new ATOM 383 N LEU A 29 10.767 10.262 1.243 1.00 0.00 N ATOM 384 CA LEU A 29 12.065 10.726 0.766 1.00 0.00 C ATOM 385 C LEU A 29 12.414 12.083 1.369 1.00 0.00 C ATOM 386 O LEU A 29 13.585 12.398 1.583 1.00 0.00 O ATOM 387 CB LEU A 29 12.067 10.818 -0.761 1.00 0.00 C ATOM 388 CG LEU A 29 11.524 9.599 -1.507 1.00 0.00 C ATOM 389 CD1 LEU A 29 11.507 9.855 -3.006 1.00 0.00 C ATOM 390 CD2 LEU A 29 12.352 8.363 -1.185 1.00 0.00 C ATOM 0 H LEU A 29 9.985 10.495 0.631 1.00 0.00 H new ATOM 0 HA LEU A 29 12.819 10.004 1.081 1.00 0.00 H new ATOM 0 HB2 LEU A 29 11.480 11.689 -1.053 1.00 0.00 H new ATOM 0 HB3 LEU A 29 13.090 10.996 -1.093 1.00 0.00 H new ATOM 0 HG LEU A 29 10.500 9.422 -1.177 1.00 0.00 H new ATOM 0 HD11 LEU A 29 11.118 8.977 -3.521 1.00 0.00 H new ATOM 0 HD12 LEU A 29 10.871 10.714 -3.221 1.00 0.00 H new ATOM 0 HD13 LEU A 29 12.520 10.059 -3.352 1.00 0.00 H new ATOM 0 HD21 LEU A 29 11.951 7.505 -1.725 1.00 0.00 H new ATOM 0 HD22 LEU A 29 13.386 8.529 -1.486 1.00 0.00 H new ATOM 0 HD23 LEU A 29 12.313 8.168 -0.113 1.00 0.00 H new ATOM 402 N THR A 30 11.388 12.883 1.644 1.00 0.00 N ATOM 403 CA THR A 30 11.585 14.206 2.223 1.00 0.00 C ATOM 404 C THR A 30 11.261 14.207 3.713 1.00 0.00 C ATOM 405 O THR A 30 12.036 14.711 4.525 1.00 0.00 O ATOM 406 CB THR A 30 10.714 15.263 1.519 1.00 0.00 C ATOM 407 OG1 THR A 30 9.327 14.964 1.714 1.00 0.00 O ATOM 408 CG2 THR A 30 11.022 15.314 0.030 1.00 0.00 C ATOM 0 H THR A 30 10.413 12.637 1.475 1.00 0.00 H new ATOM 0 HA THR A 30 12.636 14.460 2.082 1.00 0.00 H new ATOM 0 HB THR A 30 10.940 16.236 1.954 1.00 0.00 H new ATOM 0 HG1 THR A 30 8.780 15.642 1.265 1.00 0.00 H new ATOM 0 HG21 THR A 30 10.395 16.068 -0.446 1.00 0.00 H new ATOM 0 HG22 THR A 30 12.071 15.571 -0.116 1.00 0.00 H new ATOM 0 HG23 THR A 30 10.821 14.340 -0.417 1.00 0.00 H new ATOM 416 N MET A 31 10.112 13.640 4.064 1.00 0.00 N ATOM 417 CA MET A 31 9.687 13.574 5.458 1.00 0.00 C ATOM 418 C MET A 31 10.698 12.802 6.299 1.00 0.00 C ATOM 419 O MET A 31 11.393 13.378 7.136 1.00 0.00 O ATOM 420 CB MET A 31 8.310 12.917 5.563 1.00 0.00 C ATOM 421 CG MET A 31 7.205 13.707 4.880 1.00 0.00 C ATOM 422 SD MET A 31 5.592 13.447 5.643 1.00 0.00 S ATOM 423 CE MET A 31 4.507 14.059 4.357 1.00 0.00 C ATOM 0 H MET A 31 9.458 13.220 3.403 1.00 0.00 H new ATOM 0 HA MET A 31 9.625 14.592 5.842 1.00 0.00 H new ATOM 0 HB2 MET A 31 8.358 11.921 5.124 1.00 0.00 H new ATOM 0 HB3 MET A 31 8.057 12.790 6.615 1.00 0.00 H new ATOM 0 HG2 MET A 31 7.450 14.769 4.911 1.00 0.00 H new ATOM 0 HG3 MET A 31 7.156 13.422 3.829 1.00 0.00 H new ATOM 0 HE1 MET A 31 3.572 13.500 4.374 1.00 0.00 H new ATOM 0 HE2 MET A 31 4.301 15.116 4.527 1.00 0.00 H new ATOM 0 HE3 MET A 31 4.987 13.935 3.386 1.00 0.00 H new ATOM 433 N SER A 32 10.775 11.494 6.071 1.00 0.00 N ATOM 434 CA SER A 32 11.699 10.642 6.810 1.00 0.00 C ATOM 435 C SER A 32 13.125 11.175 6.714 1.00 0.00 C ATOM 436 O SER A 32 13.563 11.666 5.674 1.00 0.00 O ATOM 437 CB SER A 32 11.640 9.209 6.279 1.00 0.00 C ATOM 438 OG SER A 32 11.972 8.275 7.292 1.00 0.00 O ATOM 0 H SER A 32 10.208 11.002 5.380 1.00 0.00 H new ATOM 0 HA SER A 32 11.399 10.646 7.858 1.00 0.00 H new ATOM 0 HB2 SER A 32 10.640 8.999 5.900 1.00 0.00 H new ATOM 0 HB3 SER A 32 12.328 9.100 5.440 1.00 0.00 H new ATOM 0 HG SER A 32 11.294 7.567 7.319 1.00 0.00 H new ATOM 444 N PRO A 33 13.868 11.077 7.827 1.00 0.00 N ATOM 445 CA PRO A 33 15.257 11.543 7.894 1.00 0.00 C ATOM 446 C PRO A 33 16.200 10.675 7.069 1.00 0.00 C ATOM 447 O PRO A 33 16.974 11.181 6.257 1.00 0.00 O ATOM 448 CB PRO A 33 15.595 11.435 9.383 1.00 0.00 C ATOM 449 CG PRO A 33 14.678 10.382 9.904 1.00 0.00 C ATOM 450 CD PRO A 33 13.411 10.503 9.103 1.00 0.00 C ATOM 0 HA PRO A 33 15.370 12.549 7.489 1.00 0.00 H new ATOM 0 HB2 PRO A 33 16.639 11.160 9.533 1.00 0.00 H new ATOM 0 HB3 PRO A 33 15.439 12.385 9.894 1.00 0.00 H new ATOM 0 HG2 PRO A 33 15.118 9.391 9.791 1.00 0.00 H new ATOM 0 HG3 PRO A 33 14.483 10.525 10.967 1.00 0.00 H new ATOM 0 HD2 PRO A 33 12.932 9.534 8.959 1.00 0.00 H new ATOM 0 HD3 PRO A 33 12.684 11.148 9.596 1.00 0.00 H new ATOM 458 N ASN A 34 16.130 9.365 7.282 1.00 0.00 N ATOM 459 CA ASN A 34 16.979 8.426 6.558 1.00 0.00 C ATOM 460 C ASN A 34 16.364 8.066 5.209 1.00 0.00 C ATOM 461 O ASN A 34 15.254 7.541 5.126 1.00 0.00 O ATOM 462 CB ASN A 34 17.197 7.159 7.386 1.00 0.00 C ATOM 463 CG ASN A 34 18.069 6.144 6.673 1.00 0.00 C ATOM 464 OD1 ASN A 34 18.537 6.385 5.560 1.00 0.00 O ATOM 465 ND2 ASN A 34 18.291 5.001 7.312 1.00 0.00 N ATOM 0 H ASN A 34 15.494 8.930 7.950 1.00 0.00 H new ATOM 0 HA ASN A 34 17.942 8.906 6.382 1.00 0.00 H new ATOM 0 HB2 ASN A 34 17.658 7.425 8.337 1.00 0.00 H new ATOM 0 HB3 ASN A 34 16.232 6.707 7.615 1.00 0.00 H new ATOM 0 HD21 ASN A 34 18.870 4.280 6.881 1.00 0.00 H new ATOM 0 HD22 ASN A 34 17.883 4.844 8.233 1.00 0.00 H new ATOM 472 N PRO A 35 17.102 8.353 4.126 1.00 0.00 N ATOM 473 CA PRO A 35 16.650 8.067 2.761 1.00 0.00 C ATOM 474 C PRO A 35 16.617 6.572 2.463 1.00 0.00 C ATOM 475 O PRO A 35 15.672 6.072 1.853 1.00 0.00 O ATOM 476 CB PRO A 35 17.696 8.764 1.888 1.00 0.00 C ATOM 477 CG PRO A 35 18.919 8.823 2.736 1.00 0.00 C ATOM 478 CD PRO A 35 18.435 8.979 4.151 1.00 0.00 C ATOM 0 HA PRO A 35 15.631 8.413 2.588 1.00 0.00 H new ATOM 0 HB2 PRO A 35 17.878 8.208 0.969 1.00 0.00 H new ATOM 0 HB3 PRO A 35 17.367 9.762 1.597 1.00 0.00 H new ATOM 0 HG2 PRO A 35 19.515 7.917 2.625 1.00 0.00 H new ATOM 0 HG3 PRO A 35 19.555 9.660 2.446 1.00 0.00 H new ATOM 0 HD2 PRO A 35 19.099 8.483 4.860 1.00 0.00 H new ATOM 0 HD3 PRO A 35 18.381 10.027 4.444 1.00 0.00 H new ATOM 486 N ASP A 36 17.654 5.864 2.897 1.00 0.00 N ATOM 487 CA ASP A 36 17.742 4.425 2.678 1.00 0.00 C ATOM 488 C ASP A 36 16.505 3.715 3.219 1.00 0.00 C ATOM 489 O ASP A 36 15.868 2.933 2.514 1.00 0.00 O ATOM 490 CB ASP A 36 18.999 3.863 3.343 1.00 0.00 C ATOM 491 CG ASP A 36 20.267 4.250 2.607 1.00 0.00 C ATOM 492 OD1 ASP A 36 20.298 5.350 2.018 1.00 0.00 O ATOM 493 OD2 ASP A 36 21.228 3.452 2.619 1.00 0.00 O ATOM 0 H ASP A 36 18.445 6.263 3.402 1.00 0.00 H new ATOM 0 HA ASP A 36 17.798 4.249 1.604 1.00 0.00 H new ATOM 0 HB2 ASP A 36 19.055 4.223 4.370 1.00 0.00 H new ATOM 0 HB3 ASP A 36 18.927 2.776 3.389 1.00 0.00 H new ATOM 498 N ALA A 37 16.171 3.993 4.475 1.00 0.00 N ATOM 499 CA ALA A 37 15.010 3.383 5.109 1.00 0.00 C ATOM 500 C ALA A 37 13.723 3.770 4.389 1.00 0.00 C ATOM 501 O ALA A 37 12.796 2.968 4.279 1.00 0.00 O ATOM 502 CB ALA A 37 14.938 3.784 6.575 1.00 0.00 C ATOM 0 H ALA A 37 16.689 4.637 5.073 1.00 0.00 H new ATOM 0 HA ALA A 37 15.119 2.300 5.044 1.00 0.00 H new ATOM 0 HB1 ALA A 37 14.066 3.321 7.036 1.00 0.00 H new ATOM 0 HB2 ALA A 37 15.840 3.450 7.088 1.00 0.00 H new ATOM 0 HB3 ALA A 37 14.857 4.868 6.652 1.00 0.00 H new ATOM 508 N ALA A 38 13.673 5.005 3.900 1.00 0.00 N ATOM 509 CA ALA A 38 12.500 5.498 3.189 1.00 0.00 C ATOM 510 C ALA A 38 11.931 4.430 2.261 1.00 0.00 C ATOM 511 O ALA A 38 10.719 4.346 2.067 1.00 0.00 O ATOM 512 CB ALA A 38 12.849 6.753 2.402 1.00 0.00 C ATOM 0 H ALA A 38 14.431 5.682 3.983 1.00 0.00 H new ATOM 0 HA ALA A 38 11.736 5.745 3.926 1.00 0.00 H new ATOM 0 HB1 ALA A 38 11.964 7.110 1.876 1.00 0.00 H new ATOM 0 HB2 ALA A 38 13.201 7.525 3.086 1.00 0.00 H new ATOM 0 HB3 ALA A 38 13.632 6.523 1.680 1.00 0.00 H new ATOM 518 N GLU A 39 12.815 3.617 1.690 1.00 0.00 N ATOM 519 CA GLU A 39 12.399 2.556 0.781 1.00 0.00 C ATOM 520 C GLU A 39 11.334 1.673 1.426 1.00 0.00 C ATOM 521 O GLU A 39 10.343 1.315 0.790 1.00 0.00 O ATOM 522 CB GLU A 39 13.603 1.704 0.371 1.00 0.00 C ATOM 523 CG GLU A 39 14.329 2.228 -0.856 1.00 0.00 C ATOM 524 CD GLU A 39 15.349 1.243 -1.394 1.00 0.00 C ATOM 525 OE1 GLU A 39 14.951 0.118 -1.761 1.00 0.00 O ATOM 526 OE2 GLU A 39 16.545 1.598 -1.449 1.00 0.00 O ATOM 0 H GLU A 39 13.822 3.673 1.841 1.00 0.00 H new ATOM 0 HA GLU A 39 11.972 3.021 -0.108 1.00 0.00 H new ATOM 0 HB2 GLU A 39 14.304 1.655 1.204 1.00 0.00 H new ATOM 0 HB3 GLU A 39 13.267 0.685 0.177 1.00 0.00 H new ATOM 0 HG2 GLU A 39 13.601 2.454 -1.635 1.00 0.00 H new ATOM 0 HG3 GLU A 39 14.829 3.164 -0.606 1.00 0.00 H new ATOM 533 N GLU A 40 11.547 1.327 2.692 1.00 0.00 N ATOM 534 CA GLU A 40 10.606 0.486 3.422 1.00 0.00 C ATOM 535 C GLU A 40 9.229 1.139 3.485 1.00 0.00 C ATOM 536 O GLU A 40 8.206 0.455 3.488 1.00 0.00 O ATOM 537 CB GLU A 40 11.121 0.216 4.837 1.00 0.00 C ATOM 538 CG GLU A 40 12.497 -0.428 4.872 1.00 0.00 C ATOM 539 CD GLU A 40 12.442 -1.932 4.694 1.00 0.00 C ATOM 540 OE1 GLU A 40 11.528 -2.414 3.992 1.00 0.00 O ATOM 541 OE2 GLU A 40 13.313 -2.628 5.256 1.00 0.00 O ATOM 0 H GLU A 40 12.362 1.616 3.233 1.00 0.00 H new ATOM 0 HA GLU A 40 10.515 -0.461 2.890 1.00 0.00 H new ATOM 0 HB2 GLU A 40 11.155 1.156 5.388 1.00 0.00 H new ATOM 0 HB3 GLU A 40 10.413 -0.431 5.355 1.00 0.00 H new ATOM 0 HG2 GLU A 40 13.116 0.005 4.086 1.00 0.00 H new ATOM 0 HG3 GLU A 40 12.979 -0.196 5.822 1.00 0.00 H new ATOM 548 N GLU A 41 9.212 2.467 3.537 1.00 0.00 N ATOM 549 CA GLU A 41 7.960 3.213 3.602 1.00 0.00 C ATOM 550 C GLU A 41 7.264 3.226 2.245 1.00 0.00 C ATOM 551 O GLU A 41 7.916 3.231 1.200 1.00 0.00 O ATOM 552 CB GLU A 41 8.219 4.646 4.070 1.00 0.00 C ATOM 553 CG GLU A 41 8.586 4.750 5.541 1.00 0.00 C ATOM 554 CD GLU A 41 9.354 6.017 5.862 1.00 0.00 C ATOM 555 OE1 GLU A 41 9.665 6.778 4.922 1.00 0.00 O ATOM 556 OE2 GLU A 41 9.645 6.247 7.055 1.00 0.00 O ATOM 0 H GLU A 41 10.050 3.048 3.535 1.00 0.00 H new ATOM 0 HA GLU A 41 7.307 2.717 4.320 1.00 0.00 H new ATOM 0 HB2 GLU A 41 9.024 5.074 3.472 1.00 0.00 H new ATOM 0 HB3 GLU A 41 7.329 5.247 3.883 1.00 0.00 H new ATOM 0 HG2 GLU A 41 7.677 4.719 6.142 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.185 3.885 5.824 1.00 0.00 H new ATOM 563 N LEU A 42 5.936 3.232 2.268 1.00 0.00 N ATOM 564 CA LEU A 42 5.149 3.245 1.040 1.00 0.00 C ATOM 565 C LEU A 42 4.523 4.616 0.808 1.00 0.00 C ATOM 566 O LEU A 42 3.539 4.993 1.446 1.00 0.00 O ATOM 567 CB LEU A 42 4.056 2.176 1.099 1.00 0.00 C ATOM 568 CG LEU A 42 3.654 1.552 -0.237 1.00 0.00 C ATOM 569 CD1 LEU A 42 2.443 0.648 -0.061 1.00 0.00 C ATOM 570 CD2 LEU A 42 3.368 2.635 -1.267 1.00 0.00 C ATOM 0 H LEU A 42 5.381 3.228 3.124 1.00 0.00 H new ATOM 0 HA LEU A 42 5.818 3.026 0.208 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.391 1.379 1.763 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.169 2.617 1.553 1.00 0.00 H new ATOM 0 HG LEU A 42 4.485 0.946 -0.598 1.00 0.00 H new ATOM 0 HD11 LEU A 42 2.171 0.213 -1.023 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.683 -0.149 0.643 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.606 1.232 0.323 1.00 0.00 H new ATOM 0 HD21 LEU A 42 3.083 2.172 -2.212 1.00 0.00 H new ATOM 0 HD22 LEU A 42 2.554 3.268 -0.913 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.261 3.242 -1.415 1.00 0.00 H new ATOM 582 N PRO A 43 5.103 5.382 -0.128 1.00 0.00 N ATOM 583 CA PRO A 43 4.617 6.723 -0.467 1.00 0.00 C ATOM 584 C PRO A 43 3.275 6.687 -1.190 1.00 0.00 C ATOM 585 O PRO A 43 3.024 5.805 -2.012 1.00 0.00 O ATOM 586 CB PRO A 43 5.707 7.272 -1.391 1.00 0.00 C ATOM 587 CG PRO A 43 6.344 6.064 -1.986 1.00 0.00 C ATOM 588 CD PRO A 43 6.279 4.998 -0.927 1.00 0.00 C ATOM 0 HA PRO A 43 4.446 7.331 0.421 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.285 7.917 -2.162 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.431 7.869 -0.837 1.00 0.00 H new ATOM 0 HG2 PRO A 43 5.819 5.750 -2.888 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.376 6.268 -2.272 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.162 4.006 -1.362 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.186 4.976 -0.323 1.00 0.00 H new ATOM 596 N PHE A 44 2.414 7.651 -0.878 1.00 0.00 N ATOM 597 CA PHE A 44 1.097 7.729 -1.498 1.00 0.00 C ATOM 598 C PHE A 44 0.552 9.153 -1.440 1.00 0.00 C ATOM 599 O PHE A 44 0.960 9.953 -0.597 1.00 0.00 O ATOM 600 CB PHE A 44 0.126 6.771 -0.804 1.00 0.00 C ATOM 601 CG PHE A 44 0.151 6.872 0.694 1.00 0.00 C ATOM 602 CD1 PHE A 44 -0.439 7.947 1.339 1.00 0.00 C ATOM 603 CD2 PHE A 44 0.766 5.893 1.458 1.00 0.00 C ATOM 604 CE1 PHE A 44 -0.416 8.044 2.718 1.00 0.00 C ATOM 605 CE2 PHE A 44 0.791 5.984 2.837 1.00 0.00 C ATOM 606 CZ PHE A 44 0.199 7.060 3.468 1.00 0.00 C ATOM 0 H PHE A 44 2.605 8.388 -0.200 1.00 0.00 H new ATOM 0 HA PHE A 44 1.198 7.439 -2.544 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -0.885 6.973 -1.157 1.00 0.00 H new ATOM 0 HB3 PHE A 44 0.367 5.749 -1.095 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -0.923 8.718 0.758 1.00 0.00 H new ATOM 0 HD2 PHE A 44 1.231 5.049 0.970 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -0.878 8.888 3.208 1.00 0.00 H new ATOM 0 HE2 PHE A 44 1.273 5.214 3.421 1.00 0.00 H new ATOM 0 HZ PHE A 44 0.217 7.132 4.545 1.00 0.00 H new ATOM 616 N LYS A 45 -0.373 9.463 -2.342 1.00 0.00 N ATOM 617 CA LYS A 45 -0.975 10.790 -2.395 1.00 0.00 C ATOM 618 C LYS A 45 -2.342 10.794 -1.719 1.00 0.00 C ATOM 619 O LYS A 45 -3.017 9.766 -1.657 1.00 0.00 O ATOM 620 CB LYS A 45 -1.112 11.253 -3.847 1.00 0.00 C ATOM 621 CG LYS A 45 0.212 11.330 -4.588 1.00 0.00 C ATOM 622 CD LYS A 45 1.031 12.530 -4.143 1.00 0.00 C ATOM 623 CE LYS A 45 2.137 12.850 -5.136 1.00 0.00 C ATOM 624 NZ LYS A 45 3.131 11.746 -5.234 1.00 0.00 N ATOM 0 H LYS A 45 -0.722 8.813 -3.046 1.00 0.00 H new ATOM 0 HA LYS A 45 -0.322 11.479 -1.860 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.776 10.570 -4.376 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -1.586 12.235 -3.864 1.00 0.00 H new ATOM 0 HG2 LYS A 45 0.780 10.416 -4.415 1.00 0.00 H new ATOM 0 HG3 LYS A 45 0.027 11.392 -5.660 1.00 0.00 H new ATOM 0 HD2 LYS A 45 0.378 13.396 -4.032 1.00 0.00 H new ATOM 0 HD3 LYS A 45 1.466 12.332 -3.164 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.701 13.034 -6.118 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.642 13.768 -4.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.878 12.010 -5.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.553 11.575 -4.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.657 10.881 -5.563 1.00 0.00 H new ATOM 638 N GLU A 46 -2.745 11.956 -1.215 1.00 0.00 N ATOM 639 CA GLU A 46 -4.033 12.092 -0.544 1.00 0.00 C ATOM 640 C GLU A 46 -5.159 11.539 -1.411 1.00 0.00 C ATOM 641 O GLU A 46 -5.298 11.908 -2.577 1.00 0.00 O ATOM 642 CB GLU A 46 -4.306 13.560 -0.209 1.00 0.00 C ATOM 643 CG GLU A 46 -5.550 13.770 0.638 1.00 0.00 C ATOM 644 CD GLU A 46 -5.706 15.206 1.100 1.00 0.00 C ATOM 645 OE1 GLU A 46 -4.881 15.657 1.922 1.00 0.00 O ATOM 646 OE2 GLU A 46 -6.653 15.877 0.640 1.00 0.00 O ATOM 0 H GLU A 46 -2.199 12.816 -1.258 1.00 0.00 H new ATOM 0 HA GLU A 46 -3.994 11.517 0.381 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -3.444 13.970 0.318 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -4.409 14.123 -1.137 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -6.429 13.480 0.063 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -5.507 13.115 1.508 1.00 0.00 H new ATOM 653 N GLY A 47 -5.962 10.651 -0.833 1.00 0.00 N ATOM 654 CA GLY A 47 -7.066 10.060 -1.567 1.00 0.00 C ATOM 655 C GLY A 47 -6.715 8.707 -2.152 1.00 0.00 C ATOM 656 O GLY A 47 -7.598 7.954 -2.563 1.00 0.00 O ATOM 0 H GLY A 47 -5.868 10.330 0.131 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -7.924 9.954 -0.903 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -7.366 10.733 -2.370 1.00 0.00 H new ATOM 660 N GLN A 48 -5.423 8.398 -2.191 1.00 0.00 N ATOM 661 CA GLN A 48 -4.958 7.126 -2.733 1.00 0.00 C ATOM 662 C GLN A 48 -5.456 5.959 -1.887 1.00 0.00 C ATOM 663 O GLN A 48 -5.536 6.058 -0.662 1.00 0.00 O ATOM 664 CB GLN A 48 -3.430 7.105 -2.802 1.00 0.00 C ATOM 665 CG GLN A 48 -2.868 5.862 -3.472 1.00 0.00 C ATOM 666 CD GLN A 48 -1.407 6.010 -3.846 1.00 0.00 C ATOM 667 OE1 GLN A 48 -0.582 5.073 -3.394 1.00 0.00 O flip ATOM 668 NE2 GLN A 48 -1.023 6.957 -4.534 1.00 0.00 N flip ATOM 0 H GLN A 48 -4.680 9.010 -1.854 1.00 0.00 H new ATOM 0 HA GLN A 48 -5.362 7.020 -3.740 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -3.087 7.986 -3.344 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -3.028 7.176 -1.791 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -2.983 5.010 -2.802 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -3.448 5.644 -4.369 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -1.692 7.655 -4.860 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -0.036 7.043 -4.777 1.00 0.00 H new ATOM 677 N ILE A 49 -5.791 4.856 -2.548 1.00 0.00 N ATOM 678 CA ILE A 49 -6.281 3.671 -1.856 1.00 0.00 C ATOM 679 C ILE A 49 -5.151 2.681 -1.594 1.00 0.00 C ATOM 680 O ILE A 49 -4.498 2.208 -2.525 1.00 0.00 O ATOM 681 CB ILE A 49 -7.389 2.966 -2.661 1.00 0.00 C ATOM 682 CG1 ILE A 49 -8.541 3.934 -2.940 1.00 0.00 C ATOM 683 CG2 ILE A 49 -7.890 1.740 -1.912 1.00 0.00 C ATOM 684 CD1 ILE A 49 -9.412 4.201 -1.733 1.00 0.00 C ATOM 0 H ILE A 49 -5.732 4.759 -3.562 1.00 0.00 H new ATOM 0 HA ILE A 49 -6.693 4.009 -0.905 1.00 0.00 H new ATOM 0 HB ILE A 49 -6.974 2.640 -3.615 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -8.132 4.879 -3.299 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -9.159 3.529 -3.741 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -8.673 1.253 -2.494 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -7.065 1.044 -1.760 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -8.292 2.043 -0.945 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -10.207 4.895 -2.005 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -9.850 3.265 -1.386 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -8.807 4.635 -0.937 1.00 0.00 H new ATOM 696 N ILE A 50 -4.927 2.370 -0.322 1.00 0.00 N ATOM 697 CA ILE A 50 -3.878 1.434 0.062 1.00 0.00 C ATOM 698 C ILE A 50 -4.467 0.180 0.701 1.00 0.00 C ATOM 699 O ILE A 50 -5.154 0.253 1.720 1.00 0.00 O ATOM 700 CB ILE A 50 -2.882 2.077 1.045 1.00 0.00 C ATOM 701 CG1 ILE A 50 -2.283 3.348 0.439 1.00 0.00 C ATOM 702 CG2 ILE A 50 -1.784 1.089 1.409 1.00 0.00 C ATOM 703 CD1 ILE A 50 -1.733 4.308 1.470 1.00 0.00 C ATOM 0 H ILE A 50 -5.458 2.753 0.460 1.00 0.00 H new ATOM 0 HA ILE A 50 -3.350 1.160 -0.851 1.00 0.00 H new ATOM 0 HB ILE A 50 -3.416 2.348 1.956 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -1.485 3.071 -0.250 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -3.048 3.857 -0.147 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -1.088 1.558 2.104 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -2.226 0.209 1.877 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -1.250 0.790 0.507 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -1.325 5.186 0.969 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -2.532 4.614 2.145 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -0.945 3.817 2.041 1.00 0.00 H new ATOM 715 N LYS A 51 -4.191 -0.970 0.096 1.00 0.00 N ATOM 716 CA LYS A 51 -4.690 -2.242 0.605 1.00 0.00 C ATOM 717 C LYS A 51 -3.840 -2.731 1.773 1.00 0.00 C ATOM 718 O LYS A 51 -2.806 -3.369 1.577 1.00 0.00 O ATOM 719 CB LYS A 51 -4.700 -3.292 -0.508 1.00 0.00 C ATOM 720 CG LYS A 51 -5.704 -3.001 -1.610 1.00 0.00 C ATOM 721 CD LYS A 51 -5.705 -4.094 -2.665 1.00 0.00 C ATOM 722 CE LYS A 51 -6.703 -5.192 -2.330 1.00 0.00 C ATOM 723 NZ LYS A 51 -6.772 -6.225 -3.401 1.00 0.00 N ATOM 0 H LYS A 51 -3.624 -1.047 -0.748 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.709 -2.089 0.959 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.703 -3.356 -0.944 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.922 -4.267 -0.074 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -6.701 -2.908 -1.180 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -5.467 -2.044 -2.076 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -5.949 -3.663 -3.636 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -4.706 -4.522 -2.748 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -6.422 -5.663 -1.388 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -7.690 -4.753 -2.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -7.463 -6.955 -3.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -7.065 -5.780 -4.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -5.836 -6.662 -3.523 1.00 0.00 H new ATOM 737 N VAL A 52 -4.283 -2.429 2.989 1.00 0.00 N ATOM 738 CA VAL A 52 -3.564 -2.840 4.189 1.00 0.00 C ATOM 739 C VAL A 52 -3.752 -4.329 4.459 1.00 0.00 C ATOM 740 O VAL A 52 -4.730 -4.932 4.017 1.00 0.00 O ATOM 741 CB VAL A 52 -4.028 -2.043 5.423 1.00 0.00 C ATOM 742 CG1 VAL A 52 -3.416 -2.618 6.691 1.00 0.00 C ATOM 743 CG2 VAL A 52 -3.674 -0.572 5.269 1.00 0.00 C ATOM 0 H VAL A 52 -5.137 -1.901 3.169 1.00 0.00 H new ATOM 0 HA VAL A 52 -2.508 -2.636 4.011 1.00 0.00 H new ATOM 0 HB VAL A 52 -5.112 -2.126 5.502 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -3.755 -2.042 7.552 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -3.724 -3.657 6.805 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.329 -2.567 6.626 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -4.009 -0.023 6.149 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -2.594 -0.467 5.165 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -4.165 -0.170 4.383 1.00 0.00 H new ATOM 753 N TYR A 53 -2.810 -4.916 5.189 1.00 0.00 N ATOM 754 CA TYR A 53 -2.871 -6.335 5.517 1.00 0.00 C ATOM 755 C TYR A 53 -2.490 -6.574 6.975 1.00 0.00 C ATOM 756 O TYR A 53 -1.613 -5.904 7.517 1.00 0.00 O ATOM 757 CB TYR A 53 -1.942 -7.133 4.599 1.00 0.00 C ATOM 758 CG TYR A 53 -2.523 -7.390 3.227 1.00 0.00 C ATOM 759 CD1 TYR A 53 -3.632 -8.211 3.063 1.00 0.00 C ATOM 760 CD2 TYR A 53 -1.962 -6.812 2.094 1.00 0.00 C ATOM 761 CE1 TYR A 53 -4.164 -8.450 1.811 1.00 0.00 C ATOM 762 CE2 TYR A 53 -2.490 -7.044 0.839 1.00 0.00 C ATOM 763 CZ TYR A 53 -3.590 -7.864 0.702 1.00 0.00 C ATOM 764 OH TYR A 53 -4.119 -8.099 -0.546 1.00 0.00 O ATOM 0 H TYR A 53 -1.995 -4.431 5.565 1.00 0.00 H new ATOM 0 HA TYR A 53 -3.897 -6.672 5.368 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -1.001 -6.594 4.491 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -1.710 -8.088 5.071 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -4.086 -8.670 3.929 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -1.099 -6.171 2.197 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -5.025 -9.092 1.701 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -2.043 -6.585 -0.031 1.00 0.00 H new ATOM 0 HH TYR A 53 -3.599 -7.611 -1.219 1.00 0.00 H new ATOM 774 N GLY A 54 -3.159 -7.536 7.604 1.00 0.00 N ATOM 775 CA GLY A 54 -2.878 -7.848 8.993 1.00 0.00 C ATOM 776 C GLY A 54 -2.847 -6.612 9.870 1.00 0.00 C ATOM 777 O GLY A 54 -3.333 -5.551 9.477 1.00 0.00 O ATOM 0 H GLY A 54 -3.890 -8.104 7.176 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -3.635 -8.537 9.368 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -1.919 -8.361 9.060 1.00 0.00 H new ATOM 781 N ASP A 55 -2.276 -6.748 11.062 1.00 0.00 N ATOM 782 CA ASP A 55 -2.185 -5.634 11.998 1.00 0.00 C ATOM 783 C ASP A 55 -0.894 -4.849 11.784 1.00 0.00 C ATOM 784 O ASP A 55 -0.075 -5.200 10.935 1.00 0.00 O ATOM 785 CB ASP A 55 -2.254 -6.143 13.439 1.00 0.00 C ATOM 786 CG ASP A 55 -2.875 -5.131 14.381 1.00 0.00 C ATOM 787 OD1 ASP A 55 -3.646 -4.271 13.906 1.00 0.00 O ATOM 788 OD2 ASP A 55 -2.589 -5.198 15.595 1.00 0.00 O ATOM 0 H ASP A 55 -1.869 -7.619 11.403 1.00 0.00 H new ATOM 0 HA ASP A 55 -3.029 -4.969 11.816 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -2.834 -7.066 13.468 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -1.249 -6.387 13.784 1.00 0.00 H new ATOM 793 N LYS A 56 -0.720 -3.784 12.559 1.00 0.00 N ATOM 794 CA LYS A 56 0.470 -2.948 12.456 1.00 0.00 C ATOM 795 C LYS A 56 1.495 -3.327 13.520 1.00 0.00 C ATOM 796 O LYS A 56 1.136 -3.666 14.647 1.00 0.00 O ATOM 797 CB LYS A 56 0.095 -1.471 12.596 1.00 0.00 C ATOM 798 CG LYS A 56 -0.579 -1.138 13.916 1.00 0.00 C ATOM 799 CD LYS A 56 -1.085 0.295 13.937 1.00 0.00 C ATOM 800 CE LYS A 56 -1.689 0.653 15.286 1.00 0.00 C ATOM 801 NZ LYS A 56 -0.661 1.153 16.240 1.00 0.00 N ATOM 0 H LYS A 56 -1.389 -3.479 13.266 1.00 0.00 H new ATOM 0 HA LYS A 56 0.914 -3.112 11.474 1.00 0.00 H new ATOM 0 HB2 LYS A 56 0.995 -0.865 12.494 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.570 -1.194 11.778 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -1.412 -1.821 14.083 1.00 0.00 H new ATOM 0 HG3 LYS A 56 0.126 -1.288 14.734 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -0.263 0.975 13.713 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -1.833 0.430 13.155 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -2.458 1.414 15.149 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -2.180 -0.224 15.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -1.113 1.386 17.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 0.059 0.418 16.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -0.210 2.005 15.849 1.00 0.00 H new ATOM 815 N ASP A 57 2.771 -3.265 13.154 1.00 0.00 N ATOM 816 CA ASP A 57 3.848 -3.599 14.079 1.00 0.00 C ATOM 817 C ASP A 57 3.884 -2.619 15.248 1.00 0.00 C ATOM 818 O ASP A 57 3.179 -1.611 15.247 1.00 0.00 O ATOM 819 CB ASP A 57 5.193 -3.594 13.351 1.00 0.00 C ATOM 820 CG ASP A 57 6.328 -4.084 14.229 1.00 0.00 C ATOM 821 OD1 ASP A 57 6.156 -5.126 14.894 1.00 0.00 O ATOM 822 OD2 ASP A 57 7.388 -3.423 14.252 1.00 0.00 O ATOM 0 H ASP A 57 3.084 -2.987 12.224 1.00 0.00 H new ATOM 0 HA ASP A 57 3.660 -4.598 14.472 1.00 0.00 H new ATOM 0 HB2 ASP A 57 5.125 -4.224 12.464 1.00 0.00 H new ATOM 0 HB3 ASP A 57 5.413 -2.583 13.008 1.00 0.00 H new ATOM 827 N ALA A 58 4.711 -2.923 16.243 1.00 0.00 N ATOM 828 CA ALA A 58 4.840 -2.069 17.417 1.00 0.00 C ATOM 829 C ALA A 58 4.914 -0.599 17.020 1.00 0.00 C ATOM 830 O ALA A 58 4.245 0.248 17.613 1.00 0.00 O ATOM 831 CB ALA A 58 6.069 -2.463 18.223 1.00 0.00 C ATOM 0 H ALA A 58 5.302 -3.754 16.259 1.00 0.00 H new ATOM 0 HA ALA A 58 3.954 -2.207 18.036 1.00 0.00 H new ATOM 0 HB1 ALA A 58 6.153 -1.817 19.097 1.00 0.00 H new ATOM 0 HB2 ALA A 58 5.975 -3.500 18.546 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.960 -2.355 17.604 1.00 0.00 H new ATOM 837 N ASP A 59 5.730 -0.302 16.016 1.00 0.00 N ATOM 838 CA ASP A 59 5.891 1.067 15.540 1.00 0.00 C ATOM 839 C ASP A 59 4.536 1.701 15.239 1.00 0.00 C ATOM 840 O ASP A 59 4.310 2.875 15.529 1.00 0.00 O ATOM 841 CB ASP A 59 6.770 1.095 14.288 1.00 0.00 C ATOM 842 CG ASP A 59 8.089 0.376 14.491 1.00 0.00 C ATOM 843 OD1 ASP A 59 8.966 0.930 15.186 1.00 0.00 O ATOM 844 OD2 ASP A 59 8.243 -0.741 13.955 1.00 0.00 O ATOM 0 H ASP A 59 6.291 -0.991 15.515 1.00 0.00 H new ATOM 0 HA ASP A 59 6.375 1.644 16.328 1.00 0.00 H new ATOM 0 HB2 ASP A 59 6.232 0.634 13.459 1.00 0.00 H new ATOM 0 HB3 ASP A 59 6.963 2.130 14.006 1.00 0.00 H new ATOM 849 N GLY A 60 3.637 0.914 14.656 1.00 0.00 N ATOM 850 CA GLY A 60 2.316 1.415 14.325 1.00 0.00 C ATOM 851 C GLY A 60 2.144 1.658 12.838 1.00 0.00 C ATOM 852 O GLY A 60 1.409 2.558 12.430 1.00 0.00 O ATOM 0 H GLY A 60 3.800 -0.062 14.407 1.00 0.00 H new ATOM 0 HA2 GLY A 60 1.565 0.701 14.663 1.00 0.00 H new ATOM 0 HA3 GLY A 60 2.138 2.345 14.865 1.00 0.00 H new ATOM 856 N PHE A 61 2.824 0.855 12.027 1.00 0.00 N ATOM 857 CA PHE A 61 2.745 0.988 10.577 1.00 0.00 C ATOM 858 C PHE A 61 1.856 -0.098 9.978 1.00 0.00 C ATOM 859 O PHE A 61 1.937 -1.264 10.363 1.00 0.00 O ATOM 860 CB PHE A 61 4.143 0.916 9.960 1.00 0.00 C ATOM 861 CG PHE A 61 4.822 2.252 9.857 1.00 0.00 C ATOM 862 CD1 PHE A 61 4.515 3.123 8.824 1.00 0.00 C ATOM 863 CD2 PHE A 61 5.768 2.637 10.793 1.00 0.00 C ATOM 864 CE1 PHE A 61 5.139 4.352 8.726 1.00 0.00 C ATOM 865 CE2 PHE A 61 6.395 3.865 10.702 1.00 0.00 C ATOM 866 CZ PHE A 61 6.080 4.724 9.667 1.00 0.00 C ATOM 0 H PHE A 61 3.436 0.105 12.349 1.00 0.00 H new ATOM 0 HA PHE A 61 2.305 1.959 10.350 1.00 0.00 H new ATOM 0 HB2 PHE A 61 4.762 0.248 10.559 1.00 0.00 H new ATOM 0 HB3 PHE A 61 4.070 0.477 8.965 1.00 0.00 H new ATOM 0 HD1 PHE A 61 3.779 2.838 8.087 1.00 0.00 H new ATOM 0 HD2 PHE A 61 6.019 1.969 11.604 1.00 0.00 H new ATOM 0 HE1 PHE A 61 4.892 5.021 7.915 1.00 0.00 H new ATOM 0 HE2 PHE A 61 7.130 4.153 11.439 1.00 0.00 H new ATOM 0 HZ PHE A 61 6.568 5.685 9.593 1.00 0.00 H new ATOM 876 N TYR A 62 1.007 0.294 9.035 1.00 0.00 N ATOM 877 CA TYR A 62 0.100 -0.644 8.384 1.00 0.00 C ATOM 878 C TYR A 62 0.646 -1.077 7.027 1.00 0.00 C ATOM 879 O TYR A 62 0.495 -0.370 6.030 1.00 0.00 O ATOM 880 CB TYR A 62 -1.283 -0.014 8.212 1.00 0.00 C ATOM 881 CG TYR A 62 -2.143 -0.093 9.454 1.00 0.00 C ATOM 882 CD1 TYR A 62 -2.357 -1.305 10.098 1.00 0.00 C ATOM 883 CD2 TYR A 62 -2.740 1.045 9.982 1.00 0.00 C ATOM 884 CE1 TYR A 62 -3.143 -1.382 11.232 1.00 0.00 C ATOM 885 CE2 TYR A 62 -3.526 0.978 11.117 1.00 0.00 C ATOM 886 CZ TYR A 62 -3.725 -0.238 11.737 1.00 0.00 C ATOM 887 OH TYR A 62 -4.507 -0.310 12.867 1.00 0.00 O ATOM 0 H TYR A 62 0.928 1.256 8.704 1.00 0.00 H new ATOM 0 HA TYR A 62 0.014 -1.526 9.019 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -1.164 1.032 7.929 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -1.799 -0.510 7.390 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -1.901 -2.202 9.706 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -2.587 1.998 9.497 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -3.301 -2.332 11.720 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -3.982 1.872 11.516 1.00 0.00 H new ATOM 0 HH TYR A 62 -4.840 0.584 13.092 1.00 0.00 H new ATOM 897 N ARG A 63 1.280 -2.245 6.997 1.00 0.00 N ATOM 898 CA ARG A 63 1.850 -2.774 5.763 1.00 0.00 C ATOM 899 C ARG A 63 0.763 -2.996 4.715 1.00 0.00 C ATOM 900 O ARG A 63 0.059 -4.003 4.740 1.00 0.00 O ATOM 901 CB ARG A 63 2.584 -4.087 6.038 1.00 0.00 C ATOM 902 CG ARG A 63 3.752 -4.339 5.098 1.00 0.00 C ATOM 903 CD ARG A 63 4.373 -5.707 5.336 1.00 0.00 C ATOM 904 NE ARG A 63 5.003 -5.800 6.650 1.00 0.00 N ATOM 905 CZ ARG A 63 5.832 -6.778 7.000 1.00 0.00 C ATOM 906 NH1 ARG A 63 6.129 -7.740 6.137 1.00 0.00 N ATOM 907 NH2 ARG A 63 6.366 -6.794 8.215 1.00 0.00 N ATOM 0 H ARG A 63 1.412 -2.843 7.813 1.00 0.00 H new ATOM 0 HA ARG A 63 2.560 -2.043 5.376 1.00 0.00 H new ATOM 0 HB2 ARG A 63 2.949 -4.081 7.065 1.00 0.00 H new ATOM 0 HB3 ARG A 63 1.877 -4.913 5.956 1.00 0.00 H new ATOM 0 HG2 ARG A 63 3.411 -4.268 4.065 1.00 0.00 H new ATOM 0 HG3 ARG A 63 4.507 -3.566 5.239 1.00 0.00 H new ATOM 0 HD2 ARG A 63 3.604 -6.475 5.247 1.00 0.00 H new ATOM 0 HD3 ARG A 63 5.115 -5.908 4.563 1.00 0.00 H new ATOM 0 HE ARG A 63 4.796 -5.075 7.337 1.00 0.00 H new ATOM 0 HH11 ARG A 63 5.721 -7.730 5.202 1.00 0.00 H new ATOM 0 HH12 ARG A 63 6.766 -8.490 6.408 1.00 0.00 H new ATOM 0 HH21 ARG A 63 6.140 -6.055 8.881 1.00 0.00 H new ATOM 0 HH22 ARG A 63 7.002 -7.545 8.483 1.00 0.00 H new ATOM 921 N GLY A 64 0.634 -2.045 3.794 1.00 0.00 N ATOM 922 CA GLY A 64 -0.368 -2.155 2.750 1.00 0.00 C ATOM 923 C GLY A 64 0.232 -2.085 1.360 1.00 0.00 C ATOM 924 O GLY A 64 1.426 -1.830 1.205 1.00 0.00 O ATOM 0 H GLY A 64 1.205 -1.201 3.753 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -0.905 -3.097 2.864 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -1.099 -1.355 2.867 1.00 0.00 H new ATOM 928 N GLU A 65 -0.597 -2.314 0.346 1.00 0.00 N ATOM 929 CA GLU A 65 -0.139 -2.278 -1.038 1.00 0.00 C ATOM 930 C GLU A 65 -0.900 -1.222 -1.835 1.00 0.00 C ATOM 931 O GLU A 65 -2.104 -1.036 -1.651 1.00 0.00 O ATOM 932 CB GLU A 65 -0.313 -3.650 -1.692 1.00 0.00 C ATOM 933 CG GLU A 65 0.021 -3.664 -3.174 1.00 0.00 C ATOM 934 CD GLU A 65 -0.323 -4.984 -3.837 1.00 0.00 C ATOM 935 OE1 GLU A 65 -0.239 -6.029 -3.158 1.00 0.00 O ATOM 936 OE2 GLU A 65 -0.676 -4.971 -5.035 1.00 0.00 O ATOM 0 H GLU A 65 -1.588 -2.526 0.457 1.00 0.00 H new ATOM 0 HA GLU A 65 0.919 -2.016 -1.037 1.00 0.00 H new ATOM 0 HB2 GLU A 65 0.322 -4.371 -1.178 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -1.343 -3.980 -1.557 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -0.520 -2.860 -3.672 1.00 0.00 H new ATOM 0 HG3 GLU A 65 1.084 -3.462 -3.305 1.00 0.00 H new ATOM 943 N THR A 66 -0.189 -0.532 -2.721 1.00 0.00 N ATOM 944 CA THR A 66 -0.795 0.506 -3.545 1.00 0.00 C ATOM 945 C THR A 66 0.053 0.795 -4.778 1.00 0.00 C ATOM 946 O THR A 66 1.283 0.812 -4.707 1.00 0.00 O ATOM 947 CB THR A 66 -0.988 1.812 -2.752 1.00 0.00 C ATOM 948 OG1 THR A 66 -1.610 2.801 -3.580 1.00 0.00 O ATOM 949 CG2 THR A 66 0.345 2.337 -2.241 1.00 0.00 C ATOM 0 H THR A 66 0.808 -0.673 -2.886 1.00 0.00 H new ATOM 0 HA THR A 66 -1.770 0.131 -3.857 1.00 0.00 H new ATOM 0 HB THR A 66 -1.629 1.600 -1.896 1.00 0.00 H new ATOM 0 HG1 THR A 66 -0.968 3.515 -3.775 1.00 0.00 H new ATOM 0 HG21 THR A 66 0.183 3.260 -1.684 1.00 0.00 H new ATOM 0 HG22 THR A 66 0.802 1.594 -1.587 1.00 0.00 H new ATOM 0 HG23 THR A 66 1.006 2.534 -3.085 1.00 0.00 H new ATOM 957 N CYS A 67 -0.610 1.020 -5.907 1.00 0.00 N ATOM 958 CA CYS A 67 0.085 1.308 -7.157 1.00 0.00 C ATOM 959 C CYS A 67 1.104 0.219 -7.476 1.00 0.00 C ATOM 960 O CYS A 67 2.251 0.508 -7.815 1.00 0.00 O ATOM 961 CB CYS A 67 0.782 2.667 -7.076 1.00 0.00 C ATOM 962 SG CYS A 67 -0.244 4.056 -7.614 1.00 0.00 S ATOM 0 H CYS A 67 -1.627 1.009 -5.983 1.00 0.00 H new ATOM 0 HA CYS A 67 -0.655 1.334 -7.957 1.00 0.00 H new ATOM 0 HB2 CYS A 67 1.099 2.840 -6.048 1.00 0.00 H new ATOM 0 HB3 CYS A 67 1.684 2.638 -7.687 1.00 0.00 H new ATOM 0 HG CYS A 67 0.432 5.162 -7.507 1.00 0.00 H new ATOM 968 N ALA A 68 0.677 -1.034 -7.364 1.00 0.00 N ATOM 969 CA ALA A 68 1.551 -2.167 -7.641 1.00 0.00 C ATOM 970 C ALA A 68 2.842 -2.074 -6.835 1.00 0.00 C ATOM 971 O ALA A 68 3.893 -2.544 -7.271 1.00 0.00 O ATOM 972 CB ALA A 68 1.860 -2.244 -9.129 1.00 0.00 C ATOM 0 H ALA A 68 -0.269 -1.290 -7.083 1.00 0.00 H new ATOM 0 HA ALA A 68 1.031 -3.077 -7.342 1.00 0.00 H new ATOM 0 HB1 ALA A 68 2.514 -3.095 -9.321 1.00 0.00 H new ATOM 0 HB2 ALA A 68 0.932 -2.366 -9.688 1.00 0.00 H new ATOM 0 HB3 ALA A 68 2.356 -1.327 -9.446 1.00 0.00 H new ATOM 978 N ARG A 69 2.757 -1.463 -5.658 1.00 0.00 N ATOM 979 CA ARG A 69 3.919 -1.306 -4.792 1.00 0.00 C ATOM 980 C ARG A 69 3.606 -1.771 -3.372 1.00 0.00 C ATOM 981 O ARG A 69 2.447 -1.795 -2.957 1.00 0.00 O ATOM 982 CB ARG A 69 4.375 0.154 -4.773 1.00 0.00 C ATOM 983 CG ARG A 69 5.844 0.329 -4.425 1.00 0.00 C ATOM 984 CD ARG A 69 6.222 1.799 -4.331 1.00 0.00 C ATOM 985 NE ARG A 69 5.122 2.616 -3.828 1.00 0.00 N ATOM 986 CZ ARG A 69 4.162 3.112 -4.601 1.00 0.00 C ATOM 987 NH1 ARG A 69 4.168 2.874 -5.906 1.00 0.00 N ATOM 988 NH2 ARG A 69 3.193 3.847 -4.070 1.00 0.00 N ATOM 0 H ARG A 69 1.895 -1.068 -5.282 1.00 0.00 H new ATOM 0 HA ARG A 69 4.723 -1.925 -5.190 1.00 0.00 H new ATOM 0 HB2 ARG A 69 4.187 0.597 -5.751 1.00 0.00 H new ATOM 0 HB3 ARG A 69 3.771 0.705 -4.052 1.00 0.00 H new ATOM 0 HG2 ARG A 69 6.056 -0.164 -3.476 1.00 0.00 H new ATOM 0 HG3 ARG A 69 6.459 -0.158 -5.181 1.00 0.00 H new ATOM 0 HD2 ARG A 69 7.085 1.910 -3.675 1.00 0.00 H new ATOM 0 HD3 ARG A 69 6.521 2.160 -5.315 1.00 0.00 H new ATOM 0 HE ARG A 69 5.089 2.817 -2.829 1.00 0.00 H new ATOM 0 HH11 ARG A 69 4.911 2.309 -6.318 1.00 0.00 H new ATOM 0 HH12 ARG A 69 3.430 3.256 -6.497 1.00 0.00 H new ATOM 0 HH21 ARG A 69 3.184 4.032 -3.067 1.00 0.00 H new ATOM 0 HH22 ARG A 69 2.457 4.227 -4.665 1.00 0.00 H new ATOM 1002 N LEU A 70 4.647 -2.139 -2.633 1.00 0.00 N ATOM 1003 CA LEU A 70 4.484 -2.603 -1.260 1.00 0.00 C ATOM 1004 C LEU A 70 5.373 -1.811 -0.308 1.00 0.00 C ATOM 1005 O LEU A 70 6.474 -1.398 -0.669 1.00 0.00 O ATOM 1006 CB LEU A 70 4.813 -4.094 -1.163 1.00 0.00 C ATOM 1007 CG LEU A 70 4.051 -4.882 -0.096 1.00 0.00 C ATOM 1008 CD1 LEU A 70 2.586 -4.475 -0.078 1.00 0.00 C ATOM 1009 CD2 LEU A 70 4.188 -6.378 -0.338 1.00 0.00 C ATOM 0 H LEU A 70 5.613 -2.125 -2.962 1.00 0.00 H new ATOM 0 HA LEU A 70 3.445 -2.447 -0.970 1.00 0.00 H new ATOM 0 HB2 LEU A 70 4.618 -4.552 -2.133 1.00 0.00 H new ATOM 0 HB3 LEU A 70 5.881 -4.198 -0.970 1.00 0.00 H new ATOM 0 HG LEU A 70 4.483 -4.651 0.878 1.00 0.00 H new ATOM 0 HD11 LEU A 70 2.059 -5.046 0.687 1.00 0.00 H new ATOM 0 HD12 LEU A 70 2.507 -3.411 0.144 1.00 0.00 H new ATOM 0 HD13 LEU A 70 2.140 -4.676 -1.052 1.00 0.00 H new ATOM 0 HD21 LEU A 70 3.640 -6.923 0.431 1.00 0.00 H new ATOM 0 HD22 LEU A 70 3.782 -6.627 -1.319 1.00 0.00 H new ATOM 0 HD23 LEU A 70 5.241 -6.658 -0.300 1.00 0.00 H new ATOM 1021 N GLY A 71 4.888 -1.604 0.913 1.00 0.00 N ATOM 1022 CA GLY A 71 5.653 -0.863 1.899 1.00 0.00 C ATOM 1023 C GLY A 71 4.884 -0.648 3.187 1.00 0.00 C ATOM 1024 O GLY A 71 3.915 -1.356 3.467 1.00 0.00 O ATOM 0 H GLY A 71 3.979 -1.936 1.237 1.00 0.00 H new ATOM 0 HA2 GLY A 71 6.577 -1.400 2.116 1.00 0.00 H new ATOM 0 HA3 GLY A 71 5.936 0.104 1.483 1.00 0.00 H new ATOM 1028 N LEU A 72 5.316 0.330 3.976 1.00 0.00 N ATOM 1029 CA LEU A 72 4.662 0.635 5.244 1.00 0.00 C ATOM 1030 C LEU A 72 3.842 1.917 5.139 1.00 0.00 C ATOM 1031 O LEU A 72 4.206 2.840 4.410 1.00 0.00 O ATOM 1032 CB LEU A 72 5.702 0.772 6.357 1.00 0.00 C ATOM 1033 CG LEU A 72 6.607 -0.440 6.583 1.00 0.00 C ATOM 1034 CD1 LEU A 72 7.742 -0.089 7.532 1.00 0.00 C ATOM 1035 CD2 LEU A 72 5.802 -1.613 7.123 1.00 0.00 C ATOM 0 H LEU A 72 6.116 0.925 3.760 1.00 0.00 H new ATOM 0 HA LEU A 72 3.988 -0.187 5.484 1.00 0.00 H new ATOM 0 HB2 LEU A 72 6.331 1.634 6.135 1.00 0.00 H new ATOM 0 HB3 LEU A 72 5.181 0.990 7.289 1.00 0.00 H new ATOM 0 HG LEU A 72 7.038 -0.731 5.625 1.00 0.00 H new ATOM 0 HD11 LEU A 72 8.375 -0.963 7.681 1.00 0.00 H new ATOM 0 HD12 LEU A 72 8.335 0.720 7.106 1.00 0.00 H new ATOM 0 HD13 LEU A 72 7.330 0.228 8.490 1.00 0.00 H new ATOM 0 HD21 LEU A 72 6.462 -2.467 7.278 1.00 0.00 H new ATOM 0 HD22 LEU A 72 5.342 -1.333 8.071 1.00 0.00 H new ATOM 0 HD23 LEU A 72 5.024 -1.881 6.408 1.00 0.00 H new ATOM 1047 N ILE A 73 2.735 1.966 5.872 1.00 0.00 N ATOM 1048 CA ILE A 73 1.865 3.136 5.863 1.00 0.00 C ATOM 1049 C ILE A 73 1.668 3.685 7.272 1.00 0.00 C ATOM 1050 O ILE A 73 1.386 2.949 8.218 1.00 0.00 O ATOM 1051 CB ILE A 73 0.489 2.810 5.254 1.00 0.00 C ATOM 1052 CG1 ILE A 73 0.630 2.481 3.766 1.00 0.00 C ATOM 1053 CG2 ILE A 73 -0.470 3.974 5.456 1.00 0.00 C ATOM 1054 CD1 ILE A 73 1.079 1.061 3.501 1.00 0.00 C ATOM 0 H ILE A 73 2.419 1.210 6.479 1.00 0.00 H new ATOM 0 HA ILE A 73 2.356 3.890 5.247 1.00 0.00 H new ATOM 0 HB ILE A 73 0.081 1.937 5.763 1.00 0.00 H new ATOM 0 HG12 ILE A 73 -0.327 2.649 3.273 1.00 0.00 H new ATOM 0 HG13 ILE A 73 1.345 3.170 3.316 1.00 0.00 H new ATOM 0 HG21 ILE A 73 -1.438 3.728 5.020 1.00 0.00 H new ATOM 0 HG22 ILE A 73 -0.590 4.165 6.522 1.00 0.00 H new ATOM 0 HG23 ILE A 73 -0.069 4.864 4.971 1.00 0.00 H new ATOM 0 HD11 ILE A 73 1.157 0.899 2.426 1.00 0.00 H new ATOM 0 HD12 ILE A 73 2.051 0.894 3.965 1.00 0.00 H new ATOM 0 HD13 ILE A 73 0.352 0.365 3.921 1.00 0.00 H new ATOM 1066 N PRO A 74 1.816 5.010 7.417 1.00 0.00 N ATOM 1067 CA PRO A 74 1.657 5.688 8.707 1.00 0.00 C ATOM 1068 C PRO A 74 0.207 5.700 9.180 1.00 0.00 C ATOM 1069 O PRO A 74 -0.620 6.449 8.658 1.00 0.00 O ATOM 1070 CB PRO A 74 2.138 7.113 8.421 1.00 0.00 C ATOM 1071 CG PRO A 74 1.925 7.298 6.958 1.00 0.00 C ATOM 1072 CD PRO A 74 2.151 5.949 6.333 1.00 0.00 C ATOM 0 HA PRO A 74 2.211 5.188 9.501 1.00 0.00 H new ATOM 0 HB2 PRO A 74 1.574 7.845 8.999 1.00 0.00 H new ATOM 0 HB3 PRO A 74 3.188 7.238 8.687 1.00 0.00 H new ATOM 0 HG2 PRO A 74 0.917 7.659 6.753 1.00 0.00 H new ATOM 0 HG3 PRO A 74 2.617 8.037 6.553 1.00 0.00 H new ATOM 0 HD2 PRO A 74 1.515 5.799 5.461 1.00 0.00 H new ATOM 0 HD3 PRO A 74 3.182 5.828 6.001 1.00 0.00 H new ATOM 1080 N CYS A 75 -0.094 4.867 10.170 1.00 0.00 N ATOM 1081 CA CYS A 75 -1.445 4.782 10.713 1.00 0.00 C ATOM 1082 C CYS A 75 -1.913 6.142 11.223 1.00 0.00 C ATOM 1083 O CYS A 75 -3.097 6.341 11.491 1.00 0.00 O ATOM 1084 CB CYS A 75 -1.499 3.754 11.844 1.00 0.00 C ATOM 1085 SG CYS A 75 -2.968 3.884 12.891 1.00 0.00 S ATOM 0 H CYS A 75 0.579 4.241 10.613 1.00 0.00 H new ATOM 0 HA CYS A 75 -2.113 4.465 9.912 1.00 0.00 H new ATOM 0 HB2 CYS A 75 -1.461 2.753 11.413 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -0.611 3.867 12.466 1.00 0.00 H new ATOM 0 HG CYS A 75 -3.577 5.006 12.646 1.00 0.00 H new ATOM 1091 N ASN A 76 -0.974 7.073 11.356 1.00 0.00 N ATOM 1092 CA ASN A 76 -1.290 8.413 11.837 1.00 0.00 C ATOM 1093 C ASN A 76 -1.857 9.274 10.712 1.00 0.00 C ATOM 1094 O ASN A 76 -2.664 10.172 10.952 1.00 0.00 O ATOM 1095 CB ASN A 76 -0.040 9.076 12.420 1.00 0.00 C ATOM 1096 CG ASN A 76 0.603 8.238 13.509 1.00 0.00 C ATOM 1097 OD1 ASN A 76 1.555 7.499 13.258 1.00 0.00 O ATOM 1098 ND2 ASN A 76 0.085 8.351 14.726 1.00 0.00 N ATOM 0 H ASN A 76 0.011 6.924 11.138 1.00 0.00 H new ATOM 0 HA ASN A 76 -2.044 8.323 12.619 1.00 0.00 H new ATOM 0 HB2 ASN A 76 0.683 9.247 11.622 1.00 0.00 H new ATOM 0 HB3 ASN A 76 -0.305 10.053 12.825 1.00 0.00 H new ATOM 0 HD21 ASN A 76 0.476 7.813 15.499 1.00 0.00 H new ATOM 0 HD22 ASN A 76 -0.704 8.976 14.888 1.00 0.00 H new ATOM 1105 N MET A 77 -1.431 8.993 9.486 1.00 0.00 N ATOM 1106 CA MET A 77 -1.898 9.740 8.324 1.00 0.00 C ATOM 1107 C MET A 77 -3.164 9.114 7.748 1.00 0.00 C ATOM 1108 O MET A 77 -4.255 9.673 7.868 1.00 0.00 O ATOM 1109 CB MET A 77 -0.808 9.792 7.252 1.00 0.00 C ATOM 1110 CG MET A 77 0.549 10.222 7.786 1.00 0.00 C ATOM 1111 SD MET A 77 0.773 12.011 7.755 1.00 0.00 S ATOM 1112 CE MET A 77 1.242 12.264 6.044 1.00 0.00 C ATOM 0 H MET A 77 -0.763 8.253 9.271 1.00 0.00 H new ATOM 0 HA MET A 77 -2.130 10.755 8.646 1.00 0.00 H new ATOM 0 HB2 MET A 77 -0.714 8.808 6.793 1.00 0.00 H new ATOM 0 HB3 MET A 77 -1.115 10.482 6.466 1.00 0.00 H new ATOM 0 HG2 MET A 77 0.663 9.863 8.809 1.00 0.00 H new ATOM 0 HG3 MET A 77 1.334 9.751 7.194 1.00 0.00 H new ATOM 0 HE1 MET A 77 1.346 13.331 5.849 1.00 0.00 H new ATOM 0 HE2 MET A 77 2.191 11.765 5.849 1.00 0.00 H new ATOM 0 HE3 MET A 77 0.474 11.850 5.391 1.00 0.00 H new ATOM 1122 N VAL A 78 -3.012 7.951 7.122 1.00 0.00 N ATOM 1123 CA VAL A 78 -4.144 7.249 6.528 1.00 0.00 C ATOM 1124 C VAL A 78 -5.275 7.078 7.536 1.00 0.00 C ATOM 1125 O VAL A 78 -5.107 7.351 8.725 1.00 0.00 O ATOM 1126 CB VAL A 78 -3.729 5.863 5.999 1.00 0.00 C ATOM 1127 CG1 VAL A 78 -2.650 5.999 4.935 1.00 0.00 C ATOM 1128 CG2 VAL A 78 -3.255 4.977 7.141 1.00 0.00 C ATOM 0 H VAL A 78 -2.116 7.475 7.013 1.00 0.00 H new ATOM 0 HA VAL A 78 -4.493 7.859 5.695 1.00 0.00 H new ATOM 0 HB VAL A 78 -4.599 5.392 5.542 1.00 0.00 H new ATOM 0 HG11 VAL A 78 -2.369 5.010 4.573 1.00 0.00 H new ATOM 0 HG12 VAL A 78 -3.030 6.595 4.105 1.00 0.00 H new ATOM 0 HG13 VAL A 78 -1.776 6.490 5.364 1.00 0.00 H new ATOM 0 HG21 VAL A 78 -2.966 4.002 6.749 1.00 0.00 H new ATOM 0 HG22 VAL A 78 -2.398 5.440 7.629 1.00 0.00 H new ATOM 0 HG23 VAL A 78 -4.061 4.853 7.864 1.00 0.00 H new ATOM 1138 N SER A 79 -6.427 6.625 7.053 1.00 0.00 N ATOM 1139 CA SER A 79 -7.588 6.421 7.911 1.00 0.00 C ATOM 1140 C SER A 79 -8.345 5.158 7.510 1.00 0.00 C ATOM 1141 O SER A 79 -8.246 4.698 6.373 1.00 0.00 O ATOM 1142 CB SER A 79 -8.521 7.632 7.840 1.00 0.00 C ATOM 1143 OG SER A 79 -9.435 7.636 8.923 1.00 0.00 O ATOM 0 H SER A 79 -6.581 6.392 6.072 1.00 0.00 H new ATOM 0 HA SER A 79 -7.235 6.303 8.935 1.00 0.00 H new ATOM 0 HB2 SER A 79 -7.933 8.549 7.853 1.00 0.00 H new ATOM 0 HB3 SER A 79 -9.069 7.618 6.898 1.00 0.00 H new ATOM 0 HG SER A 79 -10.019 8.420 8.856 1.00 0.00 H new ATOM 1149 N GLU A 80 -9.100 4.603 8.453 1.00 0.00 N ATOM 1150 CA GLU A 80 -9.873 3.393 8.198 1.00 0.00 C ATOM 1151 C GLU A 80 -11.224 3.731 7.575 1.00 0.00 C ATOM 1152 O GLU A 80 -11.957 4.582 8.081 1.00 0.00 O ATOM 1153 CB GLU A 80 -10.079 2.611 9.497 1.00 0.00 C ATOM 1154 CG GLU A 80 -10.804 1.290 9.303 1.00 0.00 C ATOM 1155 CD GLU A 80 -10.913 0.490 10.587 1.00 0.00 C ATOM 1156 OE1 GLU A 80 -10.024 0.634 11.452 1.00 0.00 O ATOM 1157 OE2 GLU A 80 -11.887 -0.279 10.726 1.00 0.00 O ATOM 0 H GLU A 80 -9.193 4.972 9.400 1.00 0.00 H new ATOM 0 HA GLU A 80 -9.313 2.776 7.495 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -9.108 2.419 9.954 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -10.644 3.227 10.196 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -11.804 1.482 8.913 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -10.278 0.698 8.554 1.00 0.00 H new ATOM 1164 N ILE A 81 -11.545 3.060 6.475 1.00 0.00 N ATOM 1165 CA ILE A 81 -12.808 3.289 5.782 1.00 0.00 C ATOM 1166 C ILE A 81 -13.930 2.459 6.398 1.00 0.00 C ATOM 1167 O ILE A 81 -13.716 1.322 6.816 1.00 0.00 O ATOM 1168 CB ILE A 81 -12.697 2.951 4.284 1.00 0.00 C ATOM 1169 CG1 ILE A 81 -11.535 3.718 3.650 1.00 0.00 C ATOM 1170 CG2 ILE A 81 -14.002 3.272 3.571 1.00 0.00 C ATOM 1171 CD1 ILE A 81 -11.371 3.452 2.170 1.00 0.00 C ATOM 0 H ILE A 81 -10.949 2.353 6.044 1.00 0.00 H new ATOM 0 HA ILE A 81 -13.041 4.348 5.890 1.00 0.00 H new ATOM 0 HB ILE A 81 -12.502 1.884 4.181 1.00 0.00 H new ATOM 0 HG12 ILE A 81 -11.688 4.786 3.804 1.00 0.00 H new ATOM 0 HG13 ILE A 81 -10.611 3.451 4.163 1.00 0.00 H new ATOM 0 HG21 ILE A 81 -13.908 3.028 2.513 1.00 0.00 H new ATOM 0 HG22 ILE A 81 -14.810 2.685 4.009 1.00 0.00 H new ATOM 0 HG23 ILE A 81 -14.225 4.333 3.680 1.00 0.00 H new ATOM 0 HD11 ILE A 81 -10.529 4.029 1.788 1.00 0.00 H new ATOM 0 HD12 ILE A 81 -11.186 2.390 2.010 1.00 0.00 H new ATOM 0 HD13 ILE A 81 -12.280 3.745 1.645 1.00 0.00 H new