USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 497 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 22 GLN :FLIP amide:sc= -3.09 X(o=-4.6!,f=-4.3) USER MOD Set 1.2: A 65 GLN : amide:sc= -1.21 X(o=-4.3,f=-4.6) USER MOD Single : A 15 TYR OH : rot 122:sc= 0.458 USER MOD Single : A 16 GLN : amide:sc= -1.25 K(o=-1.2,f=-1.8!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -144:sc= 0.00669 USER MOD Single : A 29 TYR OH : rot 150:sc= -0.284 USER MOD Single : A 31 THR OG1 : rot -87:sc= -0.0338 USER MOD Single : A 32 SER OG : rot 180:sc= 0.0469 USER MOD Single : A 33 GLN : amide:sc= -0.218 X(o=-0.22,f=0) USER MOD Single : A 36 SER OG : rot -80:sc= 0.377 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 7:sc= -3.38 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN :FLIP amide:sc= -0.639 F(o=-1.6,f=-0.64) USER MOD Single : A 54 LYS NZ :NH3+ -156:sc= -0.567 (180deg=-0.825!) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.022) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ -152:sc= 0 (180deg=-0.0103) USER MOD Single : A 63 MET CE :methyl -158:sc= -6.02! (180deg=-7.84!) USER MOD Single : A 64 GLN : amide:sc= -0.0452 X(o=-0.045,f=0) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 163 N CYS A 11 -2.783 -9.533 -6.070 1.00 0.00 N ATOM 164 CA CYS A 11 -3.240 -9.967 -4.751 1.00 0.00 C ATOM 165 C CYS A 11 -2.157 -9.716 -3.704 1.00 0.00 C ATOM 166 O CYS A 11 -1.128 -9.102 -3.987 1.00 0.00 O ATOM 167 CB CYS A 11 -3.584 -11.461 -4.760 1.00 0.00 C ATOM 168 SG CYS A 11 -4.757 -11.815 -6.094 1.00 0.00 S ATOM 0 HA CYS A 11 -4.132 -9.393 -4.502 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.678 -12.051 -4.895 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.013 -11.750 -3.801 1.00 0.00 H new ATOM 173 N CYS A 12 -2.402 -10.199 -2.488 1.00 0.00 N ATOM 174 CA CYS A 12 -1.445 -10.025 -1.398 1.00 0.00 C ATOM 175 C CYS A 12 -1.952 -10.719 -0.137 1.00 0.00 C ATOM 176 O CYS A 12 -3.153 -10.902 0.044 1.00 0.00 O ATOM 177 CB CYS A 12 -1.240 -8.537 -1.102 1.00 0.00 C ATOM 178 SG CYS A 12 0.184 -8.329 -0.004 1.00 0.00 S ATOM 0 H CYS A 12 -3.248 -10.710 -2.234 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.496 -10.467 -1.702 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.079 -7.990 -2.031 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.134 -8.121 -0.638 1.00 0.00 H new ATOM 183 N LEU A 13 -1.022 -11.107 0.731 1.00 0.00 N ATOM 184 CA LEU A 13 -1.392 -11.782 1.975 1.00 0.00 C ATOM 185 C LEU A 13 -0.858 -11.017 3.181 1.00 0.00 C ATOM 186 O LEU A 13 -1.553 -10.845 4.183 1.00 0.00 O ATOM 187 CB LEU A 13 -0.841 -13.212 2.003 1.00 0.00 C ATOM 188 CG LEU A 13 0.519 -13.409 1.326 1.00 0.00 C ATOM 189 CD1 LEU A 13 1.193 -14.660 1.888 1.00 0.00 C ATOM 190 CD2 LEU A 13 0.317 -13.572 -0.183 1.00 0.00 C ATOM 0 H LEU A 13 -0.020 -10.969 0.601 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.480 -11.816 2.022 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.759 -13.531 3.042 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.565 -13.871 1.523 1.00 0.00 H new ATOM 0 HG LEU A 13 1.150 -12.541 1.518 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.161 -14.800 1.406 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.336 -14.545 2.962 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.564 -15.529 1.697 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.284 -13.712 -0.666 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.314 -14.440 -0.374 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.163 -12.680 -0.584 1.00 0.00 H new ATOM 202 N GLY A 14 0.384 -10.556 3.073 1.00 0.00 N ATOM 203 CA GLY A 14 1.005 -9.804 4.159 1.00 0.00 C ATOM 204 C GLY A 14 0.790 -8.308 3.965 1.00 0.00 C ATOM 205 O GLY A 14 0.615 -7.833 2.844 1.00 0.00 O ATOM 0 H GLY A 14 0.976 -10.688 2.253 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.582 -10.117 5.114 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.072 -10.022 4.196 1.00 0.00 H new ATOM 209 N TYR A 15 0.801 -7.569 5.069 1.00 0.00 N ATOM 210 CA TYR A 15 0.602 -6.124 5.003 1.00 0.00 C ATOM 211 C TYR A 15 1.632 -5.398 5.861 1.00 0.00 C ATOM 212 O TYR A 15 2.367 -6.015 6.632 1.00 0.00 O ATOM 213 CB TYR A 15 -0.800 -5.756 5.487 1.00 0.00 C ATOM 214 CG TYR A 15 -1.825 -6.342 4.545 1.00 0.00 C ATOM 215 CD1 TYR A 15 -2.090 -7.716 4.562 1.00 0.00 C ATOM 216 CD2 TYR A 15 -2.507 -5.509 3.653 1.00 0.00 C ATOM 217 CE1 TYR A 15 -3.038 -8.256 3.685 1.00 0.00 C ATOM 218 CE2 TYR A 15 -3.454 -6.047 2.775 1.00 0.00 C ATOM 219 CZ TYR A 15 -3.721 -7.421 2.792 1.00 0.00 C ATOM 220 OH TYR A 15 -4.656 -7.953 1.926 1.00 0.00 O ATOM 0 H TYR A 15 0.943 -7.939 6.009 1.00 0.00 H new ATOM 0 HA TYR A 15 0.721 -5.818 3.964 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -0.959 -6.134 6.497 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -0.909 -4.672 5.532 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -1.563 -8.359 5.251 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -2.302 -4.449 3.642 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -3.243 -9.316 3.697 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -3.979 -5.403 2.085 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.522 -7.518 2.072 1.00 0.00 H new ATOM 230 N GLN A 16 1.678 -4.078 5.715 1.00 0.00 N ATOM 231 CA GLN A 16 2.621 -3.268 6.479 1.00 0.00 C ATOM 232 C GLN A 16 2.231 -3.246 7.950 1.00 0.00 C ATOM 233 O GLN A 16 1.216 -2.662 8.329 1.00 0.00 O ATOM 234 CB GLN A 16 2.645 -1.827 5.957 1.00 0.00 C ATOM 235 CG GLN A 16 3.953 -1.135 6.357 1.00 0.00 C ATOM 236 CD GLN A 16 5.142 -1.855 5.728 1.00 0.00 C ATOM 237 OE1 GLN A 16 5.664 -2.817 6.295 1.00 0.00 O ATOM 238 NE2 GLN A 16 5.607 -1.444 4.584 1.00 0.00 N ATOM 0 H GLN A 16 1.079 -3.550 5.081 1.00 0.00 H new ATOM 0 HA GLN A 16 3.609 -3.713 6.365 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.542 -1.825 4.872 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.796 -1.274 6.359 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.936 -0.094 6.034 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.054 -1.130 7.442 1.00 0.00 H new ATOM 0 HE21 GLN A 16 5.175 -0.648 4.114 1.00 0.00 H new ATOM 0 HE22 GLN A 16 6.403 -1.918 4.157 1.00 0.00 H new ATOM 247 N LYS A 17 3.049 -3.884 8.776 1.00 0.00 N ATOM 248 CA LYS A 17 2.777 -3.922 10.209 1.00 0.00 C ATOM 249 C LYS A 17 3.147 -2.593 10.878 1.00 0.00 C ATOM 250 O LYS A 17 2.821 -2.369 12.044 1.00 0.00 O ATOM 251 CB LYS A 17 3.566 -5.051 10.874 1.00 0.00 C ATOM 252 CG LYS A 17 5.055 -4.888 10.561 1.00 0.00 C ATOM 253 CD LYS A 17 5.884 -5.391 11.745 1.00 0.00 C ATOM 254 CE LYS A 17 6.015 -6.913 11.667 1.00 0.00 C ATOM 255 NZ LYS A 17 7.241 -7.267 10.898 1.00 0.00 N ATOM 0 H LYS A 17 3.894 -4.376 8.486 1.00 0.00 H new ATOM 0 HA LYS A 17 1.709 -4.097 10.335 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.406 -5.034 11.952 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.212 -6.017 10.514 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.311 -5.446 9.661 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.283 -3.841 10.362 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.871 -4.929 11.733 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.409 -5.104 12.683 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.067 -7.336 12.670 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.135 -7.340 11.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.331 -8.302 10.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.173 -6.875 9.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.076 -6.871 11.375 1.00 0.00 H new ATOM 269 N ARG A 18 3.824 -1.709 10.138 1.00 0.00 N ATOM 270 CA ARG A 18 4.213 -0.414 10.694 1.00 0.00 C ATOM 271 C ARG A 18 3.594 0.726 9.875 1.00 0.00 C ATOM 272 O ARG A 18 3.377 0.581 8.673 1.00 0.00 O ATOM 273 CB ARG A 18 5.742 -0.263 10.714 1.00 0.00 C ATOM 274 CG ARG A 18 6.304 -0.338 9.288 1.00 0.00 C ATOM 275 CD ARG A 18 7.625 -1.112 9.296 1.00 0.00 C ATOM 276 NE ARG A 18 8.547 -0.570 8.295 1.00 0.00 N ATOM 277 CZ ARG A 18 9.161 0.611 8.459 1.00 0.00 C ATOM 278 NH1 ARG A 18 8.961 1.340 9.531 1.00 0.00 N ATOM 279 NH2 ARG A 18 9.973 1.044 7.533 1.00 0.00 N ATOM 0 H ARG A 18 4.109 -1.864 9.171 1.00 0.00 H new ATOM 0 HA ARG A 18 3.843 -0.364 11.718 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.014 0.689 11.170 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.184 -1.048 11.328 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.587 -0.829 8.629 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.462 0.666 8.895 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.080 -1.056 10.285 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.436 -2.166 9.091 1.00 0.00 H new ATOM 0 HE ARG A 18 8.728 -1.107 7.447 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.328 1.012 10.260 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.438 2.235 9.635 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.135 0.485 6.695 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.445 1.941 7.647 1.00 0.00 H new ATOM 293 N PRO A 19 3.296 1.874 10.509 1.00 0.00 N ATOM 294 CA PRO A 19 2.697 3.020 9.802 1.00 0.00 C ATOM 295 C PRO A 19 3.733 3.882 9.084 1.00 0.00 C ATOM 296 O PRO A 19 4.773 4.227 9.645 1.00 0.00 O ATOM 297 CB PRO A 19 2.043 3.794 10.939 1.00 0.00 C ATOM 298 CG PRO A 19 2.774 3.414 12.222 1.00 0.00 C ATOM 299 CD PRO A 19 3.531 2.109 11.953 1.00 0.00 C ATOM 0 HA PRO A 19 2.012 2.712 9.012 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.109 4.867 10.762 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.984 3.548 11.012 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.465 4.204 12.518 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.067 3.285 13.042 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.593 2.206 12.178 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.150 1.289 12.562 1.00 0.00 H new ATOM 307 N LEU A 20 3.435 4.223 7.832 1.00 0.00 N ATOM 308 CA LEU A 20 4.347 5.047 7.037 1.00 0.00 C ATOM 309 C LEU A 20 3.784 6.465 6.882 1.00 0.00 C ATOM 310 O LEU A 20 2.568 6.652 6.866 1.00 0.00 O ATOM 311 CB LEU A 20 4.565 4.444 5.637 1.00 0.00 C ATOM 312 CG LEU A 20 4.330 2.933 5.511 1.00 0.00 C ATOM 313 CD1 LEU A 20 4.792 2.459 4.132 1.00 0.00 C ATOM 314 CD2 LEU A 20 5.123 2.197 6.593 1.00 0.00 C ATOM 0 H LEU A 20 2.580 3.946 7.349 1.00 0.00 H new ATOM 0 HA LEU A 20 5.301 5.081 7.562 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.904 4.954 4.937 1.00 0.00 H new ATOM 0 HB3 LEU A 20 5.587 4.660 5.325 1.00 0.00 H new ATOM 0 HG LEU A 20 3.268 2.721 5.634 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.625 1.386 4.042 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.226 2.980 3.360 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.854 2.673 4.011 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.954 1.124 6.501 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.185 2.409 6.473 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.795 2.533 7.577 1.00 0.00 H new ATOM 326 N PRO A 21 4.655 7.482 6.756 1.00 0.00 N ATOM 327 CA PRO A 21 4.203 8.874 6.592 1.00 0.00 C ATOM 328 C PRO A 21 3.851 9.201 5.144 1.00 0.00 C ATOM 329 O PRO A 21 4.490 8.714 4.211 1.00 0.00 O ATOM 330 CB PRO A 21 5.425 9.669 7.042 1.00 0.00 C ATOM 331 CG PRO A 21 6.639 8.763 6.856 1.00 0.00 C ATOM 332 CD PRO A 21 6.128 7.320 6.768 1.00 0.00 C ATOM 0 HA PRO A 21 3.295 9.091 7.154 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.530 10.581 6.454 1.00 0.00 H new ATOM 0 HB3 PRO A 21 5.326 9.972 8.084 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.184 9.033 5.951 1.00 0.00 H new ATOM 0 HG3 PRO A 21 7.332 8.874 7.690 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.485 6.821 5.867 1.00 0.00 H new ATOM 0 HD3 PRO A 21 6.460 6.723 7.617 1.00 0.00 H new ATOM 340 N GLN A 22 2.834 10.036 4.967 1.00 0.00 N ATOM 341 CA GLN A 22 2.413 10.430 3.624 1.00 0.00 C ATOM 342 C GLN A 22 3.430 11.384 2.980 1.00 0.00 C ATOM 343 O GLN A 22 3.320 11.710 1.798 1.00 0.00 O ATOM 344 CB GLN A 22 1.048 11.121 3.677 1.00 0.00 C ATOM 345 CG GLN A 22 0.435 11.168 2.273 1.00 0.00 C ATOM 346 CD GLN A 22 0.628 12.558 1.671 1.00 0.00 C ATOM 347 OE1 GLN A 22 1.272 12.684 0.543 1.00 0.00 O flip ATOM 348 NE2 GLN A 22 0.183 13.554 2.240 1.00 0.00 N flip ATOM 0 H GLN A 22 2.290 10.450 5.724 1.00 0.00 H new ATOM 0 HA GLN A 22 2.347 9.524 3.021 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.385 10.585 4.356 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.157 12.132 4.070 1.00 0.00 H new ATOM 0 HG2 GLN A 22 0.904 10.418 1.636 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.627 10.927 2.321 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.320 13.455 3.122 1.00 0.00 H new ATOM 0 HE22 GLN A 22 0.317 14.478 1.830 1.00 0.00 H new ATOM 357 N VAL A 23 4.416 11.836 3.764 1.00 0.00 N ATOM 358 CA VAL A 23 5.431 12.755 3.257 1.00 0.00 C ATOM 359 C VAL A 23 6.136 12.181 2.024 1.00 0.00 C ATOM 360 O VAL A 23 6.355 12.880 1.035 1.00 0.00 O ATOM 361 CB VAL A 23 6.456 13.057 4.363 1.00 0.00 C ATOM 362 CG1 VAL A 23 7.200 11.779 4.761 1.00 0.00 C ATOM 363 CG2 VAL A 23 7.465 14.092 3.871 1.00 0.00 C ATOM 0 H VAL A 23 4.529 11.580 4.745 1.00 0.00 H new ATOM 0 HA VAL A 23 4.937 13.679 2.958 1.00 0.00 H new ATOM 0 HB VAL A 23 5.923 13.449 5.230 1.00 0.00 H new ATOM 0 HG11 VAL A 23 7.922 12.008 5.545 1.00 0.00 H new ATOM 0 HG12 VAL A 23 6.486 11.042 5.129 1.00 0.00 H new ATOM 0 HG13 VAL A 23 7.722 11.376 3.893 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.187 14.300 4.660 1.00 0.00 H new ATOM 0 HG22 VAL A 23 7.986 13.705 2.995 1.00 0.00 H new ATOM 0 HG23 VAL A 23 6.943 15.011 3.605 1.00 0.00 H new ATOM 373 N LEU A 24 6.477 10.904 2.096 1.00 0.00 N ATOM 374 CA LEU A 24 7.149 10.239 0.982 1.00 0.00 C ATOM 375 C LEU A 24 6.119 9.560 0.079 1.00 0.00 C ATOM 376 O LEU A 24 6.319 9.418 -1.127 1.00 0.00 O ATOM 377 CB LEU A 24 8.170 9.205 1.513 1.00 0.00 C ATOM 378 CG LEU A 24 7.731 7.724 1.519 1.00 0.00 C ATOM 379 CD1 LEU A 24 8.904 6.848 1.954 1.00 0.00 C ATOM 380 CD2 LEU A 24 6.549 7.527 2.483 1.00 0.00 C ATOM 0 H LEU A 24 6.303 10.308 2.905 1.00 0.00 H new ATOM 0 HA LEU A 24 7.687 10.985 0.397 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.077 9.287 0.914 1.00 0.00 H new ATOM 0 HB3 LEU A 24 8.435 9.484 2.533 1.00 0.00 H new ATOM 0 HG LEU A 24 7.417 7.440 0.515 1.00 0.00 H new ATOM 0 HD11 LEU A 24 8.595 5.803 1.959 1.00 0.00 H new ATOM 0 HD12 LEU A 24 9.733 6.978 1.259 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.222 7.137 2.956 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.247 6.480 2.480 1.00 0.00 H new ATOM 0 HD22 LEU A 24 6.849 7.815 3.490 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.711 8.147 2.163 1.00 0.00 H new ATOM 392 N LEU A 25 5.026 9.119 0.693 1.00 0.00 N ATOM 393 CA LEU A 25 3.975 8.427 -0.043 1.00 0.00 C ATOM 394 C LEU A 25 3.418 9.298 -1.162 1.00 0.00 C ATOM 395 O LEU A 25 3.352 10.522 -1.050 1.00 0.00 O ATOM 396 CB LEU A 25 2.837 8.022 0.897 1.00 0.00 C ATOM 397 CG LEU A 25 2.146 6.692 0.571 1.00 0.00 C ATOM 398 CD1 LEU A 25 3.193 5.586 0.405 1.00 0.00 C ATOM 399 CD2 LEU A 25 1.199 6.324 1.715 1.00 0.00 C ATOM 0 H LEU A 25 4.846 9.227 1.691 1.00 0.00 H new ATOM 0 HA LEU A 25 4.419 7.534 -0.482 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.231 7.966 1.912 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.086 8.812 0.890 1.00 0.00 H new ATOM 0 HG LEU A 25 1.585 6.796 -0.358 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.694 4.645 0.174 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.872 5.846 -0.407 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.759 5.479 1.330 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.705 5.379 1.489 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.767 6.224 2.640 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.449 7.106 1.833 1.00 0.00 H new ATOM 411 N SER A 26 3.021 8.641 -2.246 1.00 0.00 N ATOM 412 CA SER A 26 2.470 9.350 -3.400 1.00 0.00 C ATOM 413 C SER A 26 0.971 9.088 -3.538 1.00 0.00 C ATOM 414 O SER A 26 0.152 9.991 -3.365 1.00 0.00 O ATOM 415 CB SER A 26 3.176 8.911 -4.684 1.00 0.00 C ATOM 416 OG SER A 26 3.304 10.027 -5.554 1.00 0.00 O ATOM 0 H SER A 26 3.069 7.628 -2.352 1.00 0.00 H new ATOM 0 HA SER A 26 2.631 10.416 -3.241 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.159 8.502 -4.451 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.609 8.118 -5.172 1.00 0.00 H new ATOM 0 HG SER A 26 3.758 9.750 -6.377 1.00 0.00 H new ATOM 422 N SER A 27 0.620 7.844 -3.859 1.00 0.00 N ATOM 423 CA SER A 27 -0.786 7.478 -4.027 1.00 0.00 C ATOM 424 C SER A 27 -0.998 6.002 -3.677 1.00 0.00 C ATOM 425 O SER A 27 -0.145 5.368 -3.056 1.00 0.00 O ATOM 426 CB SER A 27 -1.228 7.738 -5.474 1.00 0.00 C ATOM 427 OG SER A 27 -2.285 8.689 -5.475 1.00 0.00 O ATOM 0 H SER A 27 1.280 7.081 -4.007 1.00 0.00 H new ATOM 0 HA SER A 27 -1.387 8.089 -3.354 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.389 8.108 -6.063 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.558 6.809 -5.939 1.00 0.00 H new ATOM 0 HG SER A 27 -2.927 8.464 -6.180 1.00 0.00 H new ATOM 433 N TRP A 28 -2.149 5.464 -4.081 1.00 0.00 N ATOM 434 CA TRP A 28 -2.469 4.064 -3.805 1.00 0.00 C ATOM 435 C TRP A 28 -3.502 3.549 -4.801 1.00 0.00 C ATOM 436 O TRP A 28 -4.425 4.267 -5.182 1.00 0.00 O ATOM 437 CB TRP A 28 -3.035 3.912 -2.388 1.00 0.00 C ATOM 438 CG TRP A 28 -4.195 4.843 -2.210 1.00 0.00 C ATOM 439 CD1 TRP A 28 -4.097 6.143 -1.850 1.00 0.00 C ATOM 440 CD2 TRP A 28 -5.617 4.571 -2.384 1.00 0.00 C ATOM 441 NE1 TRP A 28 -5.367 6.688 -1.792 1.00 0.00 N ATOM 442 CE2 TRP A 28 -6.338 5.759 -2.114 1.00 0.00 C ATOM 443 CE3 TRP A 28 -6.347 3.421 -2.747 1.00 0.00 C ATOM 444 CZ2 TRP A 28 -7.730 5.804 -2.202 1.00 0.00 C ATOM 445 CZ3 TRP A 28 -7.747 3.466 -2.835 1.00 0.00 C ATOM 446 CH2 TRP A 28 -8.436 4.655 -2.564 1.00 0.00 C ATOM 0 H TRP A 28 -2.869 5.971 -4.596 1.00 0.00 H new ATOM 0 HA TRP A 28 -1.549 3.486 -3.896 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.352 2.883 -2.220 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -2.263 4.132 -1.651 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.177 6.670 -1.642 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.563 7.657 -1.542 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -5.826 2.499 -2.959 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -8.258 6.722 -1.991 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.296 2.579 -3.113 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -9.513 4.683 -2.635 1.00 0.00 H new ATOM 457 N TYR A 29 -3.350 2.291 -5.208 1.00 0.00 N ATOM 458 CA TYR A 29 -4.300 1.697 -6.152 1.00 0.00 C ATOM 459 C TYR A 29 -4.969 0.464 -5.522 1.00 0.00 C ATOM 460 O TYR A 29 -4.332 -0.267 -4.765 1.00 0.00 O ATOM 461 CB TYR A 29 -3.613 1.325 -7.480 1.00 0.00 C ATOM 462 CG TYR A 29 -2.678 0.144 -7.313 1.00 0.00 C ATOM 463 CD1 TYR A 29 -3.192 -1.157 -7.312 1.00 0.00 C ATOM 464 CD2 TYR A 29 -1.301 0.353 -7.177 1.00 0.00 C ATOM 465 CE1 TYR A 29 -2.330 -2.252 -7.174 1.00 0.00 C ATOM 466 CE2 TYR A 29 -0.439 -0.742 -7.038 1.00 0.00 C ATOM 467 CZ TYR A 29 -0.954 -2.043 -7.037 1.00 0.00 C ATOM 468 OH TYR A 29 -0.103 -3.121 -6.901 1.00 0.00 O ATOM 0 H TYR A 29 -2.596 1.673 -4.908 1.00 0.00 H new ATOM 0 HA TYR A 29 -5.067 2.439 -6.375 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.370 1.088 -8.228 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.054 2.183 -7.854 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -4.255 -1.317 -7.418 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.904 1.357 -7.179 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.727 -3.256 -7.173 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.624 -0.582 -6.932 1.00 0.00 H new ATOM 0 HH TYR A 29 0.771 -2.898 -7.284 1.00 0.00 H new ATOM 478 N PRO A 30 -6.262 0.223 -5.808 1.00 0.00 N ATOM 479 CA PRO A 30 -6.983 -0.926 -5.227 1.00 0.00 C ATOM 480 C PRO A 30 -6.698 -2.245 -5.941 1.00 0.00 C ATOM 481 O PRO A 30 -6.255 -2.272 -7.090 1.00 0.00 O ATOM 482 CB PRO A 30 -8.441 -0.519 -5.405 1.00 0.00 C ATOM 483 CG PRO A 30 -8.490 0.481 -6.555 1.00 0.00 C ATOM 484 CD PRO A 30 -7.082 1.058 -6.719 1.00 0.00 C ATOM 0 HA PRO A 30 -6.686 -1.118 -4.196 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -9.060 -1.389 -5.625 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.831 -0.073 -4.490 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.815 -0.007 -7.474 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.208 1.274 -6.344 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.736 0.987 -7.750 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -7.044 2.112 -6.442 1.00 0.00 H new ATOM 492 N THR A 31 -6.965 -3.339 -5.234 1.00 0.00 N ATOM 493 CA THR A 31 -6.746 -4.678 -5.783 1.00 0.00 C ATOM 494 C THR A 31 -8.030 -5.216 -6.405 1.00 0.00 C ATOM 495 O THR A 31 -9.064 -4.548 -6.412 1.00 0.00 O ATOM 496 CB THR A 31 -6.308 -5.648 -4.682 1.00 0.00 C ATOM 497 OG1 THR A 31 -7.087 -5.414 -3.514 1.00 0.00 O ATOM 498 CG2 THR A 31 -4.826 -5.451 -4.365 1.00 0.00 C ATOM 0 H THR A 31 -7.332 -3.328 -4.282 1.00 0.00 H new ATOM 0 HA THR A 31 -5.967 -4.599 -6.541 1.00 0.00 H new ATOM 0 HB THR A 31 -6.459 -6.672 -5.024 1.00 0.00 H new ATOM 0 HG1 THR A 31 -6.664 -4.715 -2.973 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.526 -6.146 -3.581 1.00 0.00 H new ATOM 0 HG22 THR A 31 -4.234 -5.638 -5.261 1.00 0.00 H new ATOM 0 HG23 THR A 31 -4.659 -4.428 -4.027 1.00 0.00 H new ATOM 506 N SER A 32 -7.952 -6.444 -6.912 1.00 0.00 N ATOM 507 CA SER A 32 -9.114 -7.083 -7.519 1.00 0.00 C ATOM 508 C SER A 32 -9.988 -7.702 -6.428 1.00 0.00 C ATOM 509 O SER A 32 -9.837 -7.385 -5.247 1.00 0.00 O ATOM 510 CB SER A 32 -8.672 -8.173 -8.499 1.00 0.00 C ATOM 511 OG SER A 32 -9.658 -8.321 -9.513 1.00 0.00 O ATOM 0 H SER A 32 -7.104 -7.011 -6.915 1.00 0.00 H new ATOM 0 HA SER A 32 -9.684 -6.330 -8.063 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.712 -7.910 -8.944 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.531 -9.117 -7.972 1.00 0.00 H new ATOM 0 HG SER A 32 -9.377 -9.017 -10.143 1.00 0.00 H new ATOM 517 N GLN A 33 -10.901 -8.584 -6.824 1.00 0.00 N ATOM 518 CA GLN A 33 -11.785 -9.230 -5.857 1.00 0.00 C ATOM 519 C GLN A 33 -11.420 -10.702 -5.691 1.00 0.00 C ATOM 520 O GLN A 33 -11.593 -11.280 -4.618 1.00 0.00 O ATOM 521 CB GLN A 33 -13.242 -9.125 -6.310 1.00 0.00 C ATOM 522 CG GLN A 33 -14.154 -9.049 -5.084 1.00 0.00 C ATOM 523 CD GLN A 33 -14.343 -7.591 -4.680 1.00 0.00 C ATOM 524 OE1 GLN A 33 -15.327 -6.957 -5.060 1.00 0.00 O ATOM 525 NE2 GLN A 33 -13.449 -7.015 -3.923 1.00 0.00 N ATOM 0 H GLN A 33 -11.048 -8.865 -7.793 1.00 0.00 H new ATOM 0 HA GLN A 33 -11.663 -8.719 -4.902 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -13.377 -8.241 -6.932 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -13.507 -9.988 -6.921 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -15.119 -9.504 -5.307 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -13.719 -9.613 -4.259 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -12.633 -7.540 -3.608 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -13.566 -6.040 -3.647 1.00 0.00 H new ATOM 534 N LEU A 34 -10.917 -11.305 -6.765 1.00 0.00 N ATOM 535 CA LEU A 34 -10.535 -12.714 -6.731 1.00 0.00 C ATOM 536 C LEU A 34 -9.112 -12.871 -6.209 1.00 0.00 C ATOM 537 O LEU A 34 -8.227 -13.396 -6.888 1.00 0.00 O ATOM 538 CB LEU A 34 -10.642 -13.317 -8.136 1.00 0.00 C ATOM 539 CG LEU A 34 -12.070 -13.573 -8.669 1.00 0.00 C ATOM 540 CD1 LEU A 34 -13.096 -12.642 -8.001 1.00 0.00 C ATOM 541 CD2 LEU A 34 -12.086 -13.324 -10.176 1.00 0.00 C ATOM 0 H LEU A 34 -10.765 -10.845 -7.663 1.00 0.00 H new ATOM 0 HA LEU A 34 -11.213 -13.241 -6.059 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -10.132 -12.652 -8.833 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -10.100 -14.263 -8.144 1.00 0.00 H new ATOM 0 HG LEU A 34 -12.342 -14.603 -8.440 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -14.089 -12.849 -8.399 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -13.094 -12.812 -6.924 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -12.833 -11.604 -8.205 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -13.089 -13.502 -10.564 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -11.797 -12.293 -10.377 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -11.384 -14.000 -10.664 1.00 0.00 H new ATOM 553 N CYS A 35 -8.908 -12.402 -4.988 1.00 0.00 N ATOM 554 CA CYS A 35 -7.591 -12.481 -4.356 1.00 0.00 C ATOM 555 C CYS A 35 -7.660 -13.148 -2.974 1.00 0.00 C ATOM 556 O CYS A 35 -6.637 -13.306 -2.311 1.00 0.00 O ATOM 557 CB CYS A 35 -7.000 -11.080 -4.196 1.00 0.00 C ATOM 558 SG CYS A 35 -6.288 -10.537 -5.770 1.00 0.00 S ATOM 0 H CYS A 35 -9.629 -11.965 -4.414 1.00 0.00 H new ATOM 0 HA CYS A 35 -6.959 -13.088 -5.004 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.774 -10.382 -3.876 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.234 -11.084 -3.421 1.00 0.00 H new ATOM 563 N SER A 36 -8.867 -13.538 -2.542 1.00 0.00 N ATOM 564 CA SER A 36 -9.049 -14.189 -1.237 1.00 0.00 C ATOM 565 C SER A 36 -8.818 -13.207 -0.082 1.00 0.00 C ATOM 566 O SER A 36 -9.723 -12.947 0.711 1.00 0.00 O ATOM 567 CB SER A 36 -8.126 -15.414 -1.095 1.00 0.00 C ATOM 568 OG SER A 36 -6.862 -15.031 -0.564 1.00 0.00 O ATOM 0 H SER A 36 -9.728 -13.415 -3.074 1.00 0.00 H new ATOM 0 HA SER A 36 -10.083 -14.530 -1.187 1.00 0.00 H new ATOM 0 HB2 SER A 36 -8.591 -16.153 -0.443 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.990 -15.888 -2.067 1.00 0.00 H new ATOM 0 HG SER A 36 -6.310 -14.647 -1.277 1.00 0.00 H new ATOM 574 N LYS A 37 -7.606 -12.670 0.011 1.00 0.00 N ATOM 575 CA LYS A 37 -7.277 -11.726 1.078 1.00 0.00 C ATOM 576 C LYS A 37 -6.552 -10.499 0.500 1.00 0.00 C ATOM 577 O LYS A 37 -5.397 -10.238 0.836 1.00 0.00 O ATOM 578 CB LYS A 37 -6.385 -12.409 2.126 1.00 0.00 C ATOM 579 CG LYS A 37 -6.092 -11.443 3.278 1.00 0.00 C ATOM 580 CD LYS A 37 -5.849 -12.238 4.562 1.00 0.00 C ATOM 581 CE LYS A 37 -4.348 -12.477 4.738 1.00 0.00 C ATOM 582 NZ LYS A 37 -4.128 -13.804 5.382 1.00 0.00 N ATOM 0 H LYS A 37 -6.840 -12.869 -0.632 1.00 0.00 H new ATOM 0 HA LYS A 37 -8.202 -11.399 1.552 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.878 -13.303 2.507 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -5.451 -12.732 1.665 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.218 -10.835 3.043 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -6.929 -10.759 3.415 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.244 -11.694 5.420 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -6.377 -13.191 4.518 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -3.848 -12.443 3.770 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -3.912 -11.687 5.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -3.108 -13.967 5.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -4.593 -13.820 6.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -4.530 -14.552 4.782 1.00 0.00 H new ATOM 596 N PRO A 38 -7.214 -9.728 -0.379 1.00 0.00 N ATOM 597 CA PRO A 38 -6.591 -8.536 -0.986 1.00 0.00 C ATOM 598 C PRO A 38 -6.638 -7.307 -0.080 1.00 0.00 C ATOM 599 O PRO A 38 -6.944 -7.396 1.109 1.00 0.00 O ATOM 600 CB PRO A 38 -7.450 -8.317 -2.225 1.00 0.00 C ATOM 601 CG PRO A 38 -8.804 -8.961 -1.949 1.00 0.00 C ATOM 602 CD PRO A 38 -8.605 -9.981 -0.824 1.00 0.00 C ATOM 0 HA PRO A 38 -5.530 -8.683 -1.186 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -7.564 -7.253 -2.432 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -6.982 -8.764 -3.102 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -9.536 -8.207 -1.659 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -9.187 -9.448 -2.846 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.320 -9.832 -0.015 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -8.734 -11.003 -1.180 1.00 0.00 H new ATOM 610 N GLY A 39 -6.330 -6.158 -0.672 1.00 0.00 N ATOM 611 CA GLY A 39 -6.330 -4.893 0.058 1.00 0.00 C ATOM 612 C GLY A 39 -6.002 -3.751 -0.896 1.00 0.00 C ATOM 613 O GLY A 39 -6.723 -3.509 -1.863 1.00 0.00 O ATOM 0 H GLY A 39 -6.077 -6.075 -1.657 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -7.304 -4.727 0.518 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.598 -4.927 0.865 1.00 0.00 H new ATOM 617 N VAL A 40 -4.896 -3.063 -0.632 1.00 0.00 N ATOM 618 CA VAL A 40 -4.476 -1.963 -1.497 1.00 0.00 C ATOM 619 C VAL A 40 -2.966 -1.774 -1.415 1.00 0.00 C ATOM 620 O VAL A 40 -2.381 -1.775 -0.331 1.00 0.00 O ATOM 621 CB VAL A 40 -5.163 -0.648 -1.113 1.00 0.00 C ATOM 622 CG1 VAL A 40 -4.842 0.414 -2.161 1.00 0.00 C ATOM 623 CG2 VAL A 40 -6.677 -0.847 -1.054 1.00 0.00 C ATOM 0 H VAL A 40 -4.281 -3.243 0.162 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.766 -2.223 -2.515 1.00 0.00 H new ATOM 0 HB VAL A 40 -4.802 -0.330 -0.135 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -5.329 1.351 -1.891 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -3.764 0.566 -2.207 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -5.204 0.085 -3.135 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -7.157 0.093 -0.780 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -7.040 -1.169 -2.030 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -6.915 -1.607 -0.309 1.00 0.00 H new ATOM 633 N ILE A 41 -2.346 -1.599 -2.576 1.00 0.00 N ATOM 634 CA ILE A 41 -0.905 -1.395 -2.633 1.00 0.00 C ATOM 635 C ILE A 41 -0.609 0.099 -2.754 1.00 0.00 C ATOM 636 O ILE A 41 -0.968 0.745 -3.739 1.00 0.00 O ATOM 637 CB ILE A 41 -0.300 -2.200 -3.813 1.00 0.00 C ATOM 638 CG1 ILE A 41 0.107 -3.588 -3.298 1.00 0.00 C ATOM 639 CG2 ILE A 41 0.934 -1.511 -4.436 1.00 0.00 C ATOM 640 CD1 ILE A 41 1.242 -3.473 -2.276 1.00 0.00 C ATOM 0 H ILE A 41 -2.814 -1.594 -3.482 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.441 -1.760 -1.717 1.00 0.00 H new ATOM 0 HB ILE A 41 -1.059 -2.269 -4.593 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -0.752 -4.079 -2.841 1.00 0.00 H new ATOM 0 HG13 ILE A 41 0.424 -4.213 -4.133 1.00 0.00 H new ATOM 0 HG21 ILE A 41 1.315 -2.119 -5.256 1.00 0.00 H new ATOM 0 HG22 ILE A 41 0.650 -0.529 -4.814 1.00 0.00 H new ATOM 0 HG23 ILE A 41 1.709 -1.398 -3.678 1.00 0.00 H new ATOM 0 HD11 ILE A 41 1.516 -4.467 -1.923 1.00 0.00 H new ATOM 0 HD12 ILE A 41 2.107 -3.003 -2.744 1.00 0.00 H new ATOM 0 HD13 ILE A 41 0.912 -2.867 -1.432 1.00 0.00 H new ATOM 652 N PHE A 42 0.060 0.629 -1.741 1.00 0.00 N ATOM 653 CA PHE A 42 0.416 2.039 -1.740 1.00 0.00 C ATOM 654 C PHE A 42 1.659 2.252 -2.593 1.00 0.00 C ATOM 655 O PHE A 42 2.649 1.528 -2.462 1.00 0.00 O ATOM 656 CB PHE A 42 0.703 2.518 -0.313 1.00 0.00 C ATOM 657 CG PHE A 42 -0.525 3.175 0.269 1.00 0.00 C ATOM 658 CD1 PHE A 42 -1.506 2.398 0.894 1.00 0.00 C ATOM 659 CD2 PHE A 42 -0.677 4.564 0.187 1.00 0.00 C ATOM 660 CE1 PHE A 42 -2.640 3.011 1.439 1.00 0.00 C ATOM 661 CE2 PHE A 42 -1.812 5.176 0.729 1.00 0.00 C ATOM 662 CZ PHE A 42 -2.794 4.400 1.356 1.00 0.00 C ATOM 0 H PHE A 42 0.364 0.110 -0.917 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.419 2.608 -2.148 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.003 1.675 0.309 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.535 3.223 -0.318 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -1.388 1.326 0.956 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.082 5.163 -0.295 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -3.397 2.412 1.924 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -1.931 6.247 0.664 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.670 4.873 1.775 1.00 0.00 H new ATOM 672 N LEU A 43 1.599 3.252 -3.464 1.00 0.00 N ATOM 673 CA LEU A 43 2.729 3.560 -4.334 1.00 0.00 C ATOM 674 C LEU A 43 3.459 4.790 -3.819 1.00 0.00 C ATOM 675 O LEU A 43 3.042 5.922 -4.068 1.00 0.00 O ATOM 676 CB LEU A 43 2.255 3.836 -5.762 1.00 0.00 C ATOM 677 CG LEU A 43 1.408 2.732 -6.397 1.00 0.00 C ATOM 678 CD1 LEU A 43 1.081 3.110 -7.843 1.00 0.00 C ATOM 679 CD2 LEU A 43 2.188 1.415 -6.377 1.00 0.00 C ATOM 0 H LEU A 43 0.788 3.859 -3.587 1.00 0.00 H new ATOM 0 HA LEU A 43 3.397 2.699 -4.336 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.677 4.760 -5.763 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.129 4.007 -6.390 1.00 0.00 H new ATOM 0 HG LEU A 43 0.482 2.614 -5.834 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.477 2.324 -8.297 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.526 4.048 -7.857 1.00 0.00 H new ATOM 0 HD13 LEU A 43 2.007 3.228 -8.407 1.00 0.00 H new ATOM 0 HD21 LEU A 43 1.585 0.628 -6.829 1.00 0.00 H new ATOM 0 HD22 LEU A 43 3.114 1.532 -6.940 1.00 0.00 H new ATOM 0 HD23 LEU A 43 2.422 1.146 -5.347 1.00 0.00 H new ATOM 691 N THR A 44 4.555 4.567 -3.099 1.00 0.00 N ATOM 692 CA THR A 44 5.325 5.683 -2.566 1.00 0.00 C ATOM 693 C THR A 44 5.905 6.507 -3.713 1.00 0.00 C ATOM 694 O THR A 44 5.907 6.071 -4.864 1.00 0.00 O ATOM 695 CB THR A 44 6.459 5.163 -1.679 1.00 0.00 C ATOM 696 OG1 THR A 44 7.257 4.238 -2.410 1.00 0.00 O ATOM 697 CG2 THR A 44 5.872 4.457 -0.457 1.00 0.00 C ATOM 0 H THR A 44 4.923 3.643 -2.875 1.00 0.00 H new ATOM 0 HA THR A 44 4.666 6.313 -1.968 1.00 0.00 H new ATOM 0 HB THR A 44 7.074 6.004 -1.359 1.00 0.00 H new ATOM 0 HG1 THR A 44 6.968 4.225 -3.346 1.00 0.00 H new ATOM 0 HG21 THR A 44 6.681 4.087 0.173 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.262 5.159 0.111 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.254 3.620 -0.782 1.00 0.00 H new ATOM 705 N LYS A 45 6.396 7.701 -3.392 1.00 0.00 N ATOM 706 CA LYS A 45 6.972 8.572 -4.414 1.00 0.00 C ATOM 707 C LYS A 45 8.150 7.885 -5.101 1.00 0.00 C ATOM 708 O LYS A 45 8.187 7.760 -6.325 1.00 0.00 O ATOM 709 CB LYS A 45 7.451 9.885 -3.794 1.00 0.00 C ATOM 710 CG LYS A 45 6.292 10.885 -3.760 1.00 0.00 C ATOM 711 CD LYS A 45 6.410 11.778 -2.516 1.00 0.00 C ATOM 712 CE LYS A 45 6.835 13.190 -2.929 1.00 0.00 C ATOM 713 NZ LYS A 45 5.655 13.929 -3.461 1.00 0.00 N ATOM 0 H LYS A 45 6.408 8.084 -2.447 1.00 0.00 H new ATOM 0 HA LYS A 45 6.196 8.782 -5.150 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.823 9.709 -2.785 1.00 0.00 H new ATOM 0 HB3 LYS A 45 8.280 10.292 -4.373 1.00 0.00 H new ATOM 0 HG2 LYS A 45 6.302 11.498 -4.661 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.341 10.353 -3.748 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.455 11.815 -1.992 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.138 11.357 -1.823 1.00 0.00 H new ATOM 0 HE2 LYS A 45 7.254 13.720 -2.074 1.00 0.00 H new ATOM 0 HE3 LYS A 45 7.617 13.139 -3.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 5.944 14.888 -3.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.274 13.426 -4.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.922 13.989 -2.725 1.00 0.00 H new ATOM 727 N ARG A 46 9.111 7.443 -4.297 1.00 0.00 N ATOM 728 CA ARG A 46 10.292 6.770 -4.833 1.00 0.00 C ATOM 729 C ARG A 46 10.589 5.459 -4.093 1.00 0.00 C ATOM 730 O ARG A 46 11.575 4.785 -4.392 1.00 0.00 O ATOM 731 CB ARG A 46 11.510 7.681 -4.704 1.00 0.00 C ATOM 732 CG ARG A 46 12.679 7.089 -5.495 1.00 0.00 C ATOM 733 CD ARG A 46 13.704 8.185 -5.789 1.00 0.00 C ATOM 734 NE ARG A 46 15.047 7.613 -5.919 1.00 0.00 N ATOM 735 CZ ARG A 46 15.415 6.894 -6.989 1.00 0.00 C ATOM 736 NH1 ARG A 46 14.581 6.666 -7.975 1.00 0.00 N ATOM 737 NH2 ARG A 46 16.626 6.410 -7.049 1.00 0.00 N ATOM 0 H ARG A 46 9.098 7.536 -3.281 1.00 0.00 H new ATOM 0 HA ARG A 46 10.087 6.543 -5.879 1.00 0.00 H new ATOM 0 HB2 ARG A 46 11.273 8.677 -5.077 1.00 0.00 H new ATOM 0 HB3 ARG A 46 11.786 7.790 -3.655 1.00 0.00 H new ATOM 0 HG2 ARG A 46 13.145 6.284 -4.927 1.00 0.00 H new ATOM 0 HG3 ARG A 46 12.318 6.655 -6.427 1.00 0.00 H new ATOM 0 HD2 ARG A 46 13.434 8.706 -6.708 1.00 0.00 H new ATOM 0 HD3 ARG A 46 13.694 8.925 -4.988 1.00 0.00 H new ATOM 0 HE ARG A 46 15.724 7.767 -5.171 1.00 0.00 H new ATOM 0 HH11 ARG A 46 13.632 7.038 -7.937 1.00 0.00 H new ATOM 0 HH12 ARG A 46 14.881 6.116 -8.780 1.00 0.00 H new ATOM 0 HH21 ARG A 46 17.282 6.580 -6.286 1.00 0.00 H new ATOM 0 HH22 ARG A 46 16.916 5.862 -7.858 1.00 0.00 H new ATOM 751 N GLY A 47 9.749 5.104 -3.119 1.00 0.00 N ATOM 752 CA GLY A 47 9.966 3.884 -2.356 1.00 0.00 C ATOM 753 C GLY A 47 9.535 2.650 -3.140 1.00 0.00 C ATOM 754 O GLY A 47 10.139 2.294 -4.152 1.00 0.00 O ATOM 0 H GLY A 47 8.924 5.639 -2.846 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.021 3.800 -2.095 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.409 3.935 -1.421 1.00 0.00 H new ATOM 758 N ARG A 48 8.491 1.992 -2.645 1.00 0.00 N ATOM 759 CA ARG A 48 7.987 0.779 -3.292 1.00 0.00 C ATOM 760 C ARG A 48 6.500 0.576 -2.992 1.00 0.00 C ATOM 761 O ARG A 48 5.836 1.453 -2.437 1.00 0.00 O ATOM 762 CB ARG A 48 8.784 -0.438 -2.794 1.00 0.00 C ATOM 763 CG ARG A 48 9.839 -0.826 -3.833 1.00 0.00 C ATOM 764 CD ARG A 48 10.722 -1.941 -3.272 1.00 0.00 C ATOM 765 NE ARG A 48 10.198 -3.256 -3.650 1.00 0.00 N ATOM 766 CZ ARG A 48 10.589 -4.382 -3.039 1.00 0.00 C ATOM 767 NH1 ARG A 48 11.468 -4.358 -2.064 1.00 0.00 N ATOM 768 NH2 ARG A 48 10.088 -5.525 -3.418 1.00 0.00 N ATOM 0 H ARG A 48 7.980 2.272 -1.808 1.00 0.00 H new ATOM 0 HA ARG A 48 8.109 0.886 -4.370 1.00 0.00 H new ATOM 0 HB2 ARG A 48 9.264 -0.206 -1.844 1.00 0.00 H new ATOM 0 HB3 ARG A 48 8.111 -1.277 -2.615 1.00 0.00 H new ATOM 0 HG2 ARG A 48 9.355 -1.158 -4.751 1.00 0.00 H new ATOM 0 HG3 ARG A 48 10.448 0.041 -4.089 1.00 0.00 H new ATOM 0 HD2 ARG A 48 11.740 -1.828 -3.646 1.00 0.00 H new ATOM 0 HD3 ARG A 48 10.770 -1.862 -2.186 1.00 0.00 H new ATOM 0 HE ARG A 48 9.513 -3.316 -4.403 1.00 0.00 H new ATOM 0 HH11 ARG A 48 11.867 -3.470 -1.759 1.00 0.00 H new ATOM 0 HH12 ARG A 48 11.752 -5.227 -1.612 1.00 0.00 H new ATOM 0 HH21 ARG A 48 9.404 -5.556 -4.174 1.00 0.00 H new ATOM 0 HH22 ARG A 48 10.380 -6.387 -2.958 1.00 0.00 H new ATOM 782 N GLN A 49 5.994 -0.603 -3.360 1.00 0.00 N ATOM 783 CA GLN A 49 4.594 -0.943 -3.119 1.00 0.00 C ATOM 784 C GLN A 49 4.416 -1.407 -1.674 1.00 0.00 C ATOM 785 O GLN A 49 5.353 -1.912 -1.055 1.00 0.00 O ATOM 786 CB GLN A 49 4.157 -2.067 -4.060 1.00 0.00 C ATOM 787 CG GLN A 49 3.816 -1.485 -5.433 1.00 0.00 C ATOM 788 CD GLN A 49 5.101 -1.269 -6.227 1.00 0.00 C ATOM 789 OE1 GLN A 49 5.775 -0.163 -6.066 1.00 0.00 O flip ATOM 790 NE2 GLN A 49 5.502 -2.126 -7.013 1.00 0.00 N flip ATOM 0 H GLN A 49 6.532 -1.335 -3.824 1.00 0.00 H new ATOM 0 HA GLN A 49 3.983 -0.059 -3.301 1.00 0.00 H new ATOM 0 HB2 GLN A 49 4.953 -2.806 -4.155 1.00 0.00 H new ATOM 0 HB3 GLN A 49 3.290 -2.584 -3.648 1.00 0.00 H new ATOM 0 HG2 GLN A 49 3.152 -2.161 -5.972 1.00 0.00 H new ATOM 0 HG3 GLN A 49 3.284 -0.541 -5.318 1.00 0.00 H new ATOM 0 HE21 GLN A 49 4.975 -2.990 -7.138 1.00 0.00 H new ATOM 0 HE22 GLN A 49 6.362 -1.973 -7.540 1.00 0.00 H new ATOM 799 N VAL A 50 3.213 -1.219 -1.135 1.00 0.00 N ATOM 800 CA VAL A 50 2.950 -1.617 0.251 1.00 0.00 C ATOM 801 C VAL A 50 1.544 -2.191 0.414 1.00 0.00 C ATOM 802 O VAL A 50 0.551 -1.495 0.211 1.00 0.00 O ATOM 803 CB VAL A 50 3.070 -0.403 1.168 1.00 0.00 C ATOM 804 CG1 VAL A 50 2.932 -0.831 2.633 1.00 0.00 C ATOM 805 CG2 VAL A 50 4.431 0.260 0.966 1.00 0.00 C ATOM 0 H VAL A 50 2.419 -0.803 -1.622 1.00 0.00 H new ATOM 0 HA VAL A 50 3.682 -2.381 0.514 1.00 0.00 H new ATOM 0 HB VAL A 50 2.275 0.302 0.923 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.019 0.044 3.277 1.00 0.00 H new ATOM 0 HG12 VAL A 50 1.959 -1.298 2.785 1.00 0.00 H new ATOM 0 HG13 VAL A 50 3.719 -1.543 2.880 1.00 0.00 H new ATOM 0 HG21 VAL A 50 4.514 1.127 1.622 1.00 0.00 H new ATOM 0 HG22 VAL A 50 5.221 -0.452 1.203 1.00 0.00 H new ATOM 0 HG23 VAL A 50 4.530 0.579 -0.072 1.00 0.00 H new ATOM 815 N CYS A 51 1.471 -3.453 0.825 1.00 0.00 N ATOM 816 CA CYS A 51 0.174 -4.086 1.051 1.00 0.00 C ATOM 817 C CYS A 51 -0.473 -3.455 2.279 1.00 0.00 C ATOM 818 O CYS A 51 -0.164 -3.815 3.414 1.00 0.00 O ATOM 819 CB CYS A 51 0.334 -5.590 1.284 1.00 0.00 C ATOM 820 SG CYS A 51 0.748 -6.408 -0.278 1.00 0.00 S ATOM 0 H CYS A 51 2.278 -4.050 1.006 1.00 0.00 H new ATOM 0 HA CYS A 51 -0.450 -3.937 0.170 1.00 0.00 H new ATOM 0 HB2 CYS A 51 1.117 -5.773 2.020 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -0.588 -6.005 1.690 1.00 0.00 H new ATOM 825 N ALA A 52 -1.357 -2.489 2.043 1.00 0.00 N ATOM 826 CA ALA A 52 -2.017 -1.795 3.145 1.00 0.00 C ATOM 827 C ALA A 52 -3.450 -2.276 3.332 1.00 0.00 C ATOM 828 O ALA A 52 -4.213 -2.408 2.374 1.00 0.00 O ATOM 829 CB ALA A 52 -2.035 -0.289 2.887 1.00 0.00 C ATOM 0 H ALA A 52 -1.630 -2.172 1.113 1.00 0.00 H new ATOM 0 HA ALA A 52 -1.451 -2.015 4.050 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -2.530 0.216 3.716 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -1.012 0.077 2.797 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.576 -0.085 1.963 1.00 0.00 H new ATOM 835 N ASP A 53 -3.807 -2.523 4.589 1.00 0.00 N ATOM 836 CA ASP A 53 -5.154 -2.976 4.922 1.00 0.00 C ATOM 837 C ASP A 53 -5.950 -1.820 5.518 1.00 0.00 C ATOM 838 O ASP A 53 -5.514 -1.174 6.470 1.00 0.00 O ATOM 839 CB ASP A 53 -5.102 -4.124 5.935 1.00 0.00 C ATOM 840 CG ASP A 53 -5.118 -5.458 5.196 1.00 0.00 C ATOM 841 OD1 ASP A 53 -5.830 -5.558 4.211 1.00 0.00 O ATOM 842 OD2 ASP A 53 -4.417 -6.358 5.626 1.00 0.00 O ATOM 0 H ASP A 53 -3.185 -2.418 5.391 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.635 -3.329 4.010 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -4.202 -4.045 6.544 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -5.952 -4.062 6.614 1.00 0.00 H new ATOM 847 N LYS A 54 -7.123 -1.563 4.945 1.00 0.00 N ATOM 848 CA LYS A 54 -7.973 -0.475 5.426 1.00 0.00 C ATOM 849 C LYS A 54 -8.311 -0.648 6.909 1.00 0.00 C ATOM 850 O LYS A 54 -8.639 0.318 7.597 1.00 0.00 O ATOM 851 CB LYS A 54 -9.275 -0.420 4.622 1.00 0.00 C ATOM 852 CG LYS A 54 -10.049 0.849 4.986 1.00 0.00 C ATOM 853 CD LYS A 54 -9.265 2.077 4.521 1.00 0.00 C ATOM 854 CE LYS A 54 -10.242 3.194 4.142 1.00 0.00 C ATOM 855 NZ LYS A 54 -11.094 2.745 3.004 1.00 0.00 N ATOM 0 H LYS A 54 -7.504 -2.086 4.156 1.00 0.00 H new ATOM 0 HA LYS A 54 -7.419 0.455 5.296 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -9.056 -0.431 3.554 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -9.882 -1.301 4.832 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -11.033 0.834 4.518 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -10.209 0.893 6.063 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -8.597 2.417 5.313 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -8.640 1.820 3.666 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -10.866 3.452 4.998 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -9.693 4.094 3.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -11.450 3.575 2.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -10.530 2.153 2.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -11.897 2.193 3.368 1.00 0.00 H new ATOM 869 N SER A 55 -8.225 -1.888 7.397 1.00 0.00 N ATOM 870 CA SER A 55 -8.524 -2.167 8.803 1.00 0.00 C ATOM 871 C SER A 55 -7.637 -1.325 9.722 1.00 0.00 C ATOM 872 O SER A 55 -8.035 -0.959 10.827 1.00 0.00 O ATOM 873 CB SER A 55 -8.305 -3.650 9.108 1.00 0.00 C ATOM 874 OG SER A 55 -9.547 -4.334 9.023 1.00 0.00 O ATOM 0 H SER A 55 -7.955 -2.704 6.848 1.00 0.00 H new ATOM 0 HA SER A 55 -9.568 -1.910 8.983 1.00 0.00 H new ATOM 0 HB2 SER A 55 -7.592 -4.077 8.402 1.00 0.00 H new ATOM 0 HB3 SER A 55 -7.878 -3.769 10.104 1.00 0.00 H new ATOM 0 HG SER A 55 -9.411 -5.285 9.216 1.00 0.00 H new ATOM 880 N LYS A 56 -6.431 -1.022 9.247 1.00 0.00 N ATOM 881 CA LYS A 56 -5.495 -0.220 10.031 1.00 0.00 C ATOM 882 C LYS A 56 -6.042 1.190 10.226 1.00 0.00 C ATOM 883 O LYS A 56 -7.147 1.508 9.786 1.00 0.00 O ATOM 884 CB LYS A 56 -4.140 -0.137 9.323 1.00 0.00 C ATOM 885 CG LYS A 56 -3.341 -1.413 9.598 1.00 0.00 C ATOM 886 CD LYS A 56 -4.039 -2.606 8.942 1.00 0.00 C ATOM 887 CE LYS A 56 -3.113 -3.822 8.975 1.00 0.00 C ATOM 888 NZ LYS A 56 -3.000 -4.323 10.374 1.00 0.00 N ATOM 0 H LYS A 56 -6.082 -1.315 8.335 1.00 0.00 H new ATOM 0 HA LYS A 56 -5.367 -0.699 11.002 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -4.286 -0.011 8.250 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -3.587 0.734 9.675 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -2.328 -1.311 9.208 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -3.254 -1.575 10.672 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -4.969 -2.830 9.465 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -4.303 -2.365 7.912 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -3.503 -4.607 8.327 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -2.128 -3.553 8.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -2.425 -5.190 10.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -2.547 -3.598 10.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -3.949 -4.531 10.746 1.00 0.00 H new ATOM 902 N ASP A 57 -5.258 2.033 10.892 1.00 0.00 N ATOM 903 CA ASP A 57 -5.677 3.410 11.143 1.00 0.00 C ATOM 904 C ASP A 57 -4.843 4.383 10.318 1.00 0.00 C ATOM 905 O ASP A 57 -5.348 5.392 9.827 1.00 0.00 O ATOM 906 CB ASP A 57 -5.525 3.755 12.625 1.00 0.00 C ATOM 907 CG ASP A 57 -6.371 4.981 12.952 1.00 0.00 C ATOM 908 OD1 ASP A 57 -7.580 4.900 12.804 1.00 0.00 O ATOM 909 OD2 ASP A 57 -5.799 5.984 13.344 1.00 0.00 O ATOM 0 H ASP A 57 -4.339 1.792 11.264 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.725 3.498 10.856 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -5.837 2.911 13.240 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.478 3.950 12.858 1.00 0.00 H new ATOM 914 N TRP A 58 -3.559 4.071 10.171 1.00 0.00 N ATOM 915 CA TRP A 58 -2.668 4.934 9.400 1.00 0.00 C ATOM 916 C TRP A 58 -2.930 4.783 7.904 1.00 0.00 C ATOM 917 O TRP A 58 -2.691 5.706 7.126 1.00 0.00 O ATOM 918 CB TRP A 58 -1.195 4.628 9.702 1.00 0.00 C ATOM 919 CG TRP A 58 -0.879 3.189 9.431 1.00 0.00 C ATOM 920 CD1 TRP A 58 -0.991 2.186 10.331 1.00 0.00 C ATOM 921 CD2 TRP A 58 -0.371 2.583 8.207 1.00 0.00 C ATOM 922 NE1 TRP A 58 -0.588 1.003 9.738 1.00 0.00 N ATOM 923 CE2 TRP A 58 -0.197 1.196 8.426 1.00 0.00 C ATOM 924 CE3 TRP A 58 -0.049 3.097 6.939 1.00 0.00 C ATOM 925 CZ2 TRP A 58 0.280 0.350 7.422 1.00 0.00 C ATOM 926 CZ3 TRP A 58 0.431 2.251 5.928 1.00 0.00 C ATOM 927 CH2 TRP A 58 0.596 0.881 6.169 1.00 0.00 C ATOM 0 H TRP A 58 -3.117 3.242 10.568 1.00 0.00 H new ATOM 0 HA TRP A 58 -2.874 5.963 9.696 1.00 0.00 H new ATOM 0 HB2 TRP A 58 -0.555 5.266 9.092 1.00 0.00 H new ATOM 0 HB3 TRP A 58 -0.978 4.862 10.744 1.00 0.00 H new ATOM 0 HD1 TRP A 58 -1.339 2.291 11.348 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -0.580 0.099 10.211 1.00 0.00 H new ATOM 0 HE3 TRP A 58 -0.172 4.152 6.741 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 0.403 -0.706 7.613 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 0.675 2.658 4.958 1.00 0.00 H new ATOM 0 HH2 TRP A 58 0.967 0.236 5.387 1.00 0.00 H new ATOM 938 N VAL A 59 -3.440 3.618 7.507 1.00 0.00 N ATOM 939 CA VAL A 59 -3.745 3.379 6.100 1.00 0.00 C ATOM 940 C VAL A 59 -4.975 4.183 5.697 1.00 0.00 C ATOM 941 O VAL A 59 -5.077 4.670 4.571 1.00 0.00 O ATOM 942 CB VAL A 59 -4.010 1.893 5.852 1.00 0.00 C ATOM 943 CG1 VAL A 59 -4.160 1.642 4.350 1.00 0.00 C ATOM 944 CG2 VAL A 59 -2.836 1.074 6.387 1.00 0.00 C ATOM 0 H VAL A 59 -3.648 2.837 8.129 1.00 0.00 H new ATOM 0 HA VAL A 59 -2.888 3.690 5.503 1.00 0.00 H new ATOM 0 HB VAL A 59 -4.927 1.598 6.362 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.349 0.583 4.175 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -4.995 2.228 3.965 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.244 1.936 3.839 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -3.022 0.014 6.212 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.921 1.372 5.874 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.726 1.251 7.457 1.00 0.00 H new ATOM 954 N LYS A 60 -5.905 4.321 6.637 1.00 0.00 N ATOM 955 CA LYS A 60 -7.127 5.074 6.384 1.00 0.00 C ATOM 956 C LYS A 60 -6.801 6.549 6.171 1.00 0.00 C ATOM 957 O LYS A 60 -7.357 7.201 5.288 1.00 0.00 O ATOM 958 CB LYS A 60 -8.089 4.941 7.565 1.00 0.00 C ATOM 959 CG LYS A 60 -9.502 5.324 7.121 1.00 0.00 C ATOM 960 CD LYS A 60 -10.502 4.943 8.215 1.00 0.00 C ATOM 961 CE LYS A 60 -11.817 5.692 7.989 1.00 0.00 C ATOM 962 NZ LYS A 60 -12.665 4.927 7.032 1.00 0.00 N ATOM 0 H LYS A 60 -5.836 3.924 7.574 1.00 0.00 H new ATOM 0 HA LYS A 60 -7.597 4.670 5.487 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -8.080 3.918 7.941 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -7.767 5.585 8.384 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -9.555 6.394 6.922 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -9.753 4.814 6.191 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -10.677 3.867 8.203 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -10.095 5.189 9.196 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -12.342 5.820 8.935 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -11.617 6.690 7.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -13.559 5.435 6.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -12.163 4.827 6.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -12.866 3.984 7.423 1.00 0.00 H new ATOM 976 N LYS A 61 -5.890 7.064 6.993 1.00 0.00 N ATOM 977 CA LYS A 61 -5.491 8.466 6.889 1.00 0.00 C ATOM 978 C LYS A 61 -4.871 8.744 5.525 1.00 0.00 C ATOM 979 O LYS A 61 -5.171 9.753 4.885 1.00 0.00 O ATOM 980 CB LYS A 61 -4.477 8.818 7.980 1.00 0.00 C ATOM 981 CG LYS A 61 -5.209 9.028 9.308 1.00 0.00 C ATOM 982 CD LYS A 61 -4.248 9.643 10.328 1.00 0.00 C ATOM 983 CE LYS A 61 -4.172 11.156 10.112 1.00 0.00 C ATOM 984 NZ LYS A 61 -5.337 11.811 10.770 1.00 0.00 N ATOM 0 H LYS A 61 -5.419 6.540 7.730 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.384 9.079 7.014 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -3.742 8.019 8.080 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -3.931 9.721 7.707 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -6.069 9.682 9.162 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -5.591 8.077 9.679 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -4.589 9.426 11.341 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -3.258 9.200 10.223 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -3.241 11.547 10.524 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -4.169 11.382 9.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -5.567 12.694 10.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -6.157 11.172 10.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -5.101 12.025 11.760 1.00 0.00 H new ATOM 998 N LEU A 62 -4.007 7.834 5.079 1.00 0.00 N ATOM 999 CA LEU A 62 -3.356 7.989 3.778 1.00 0.00 C ATOM 1000 C LEU A 62 -4.402 8.028 2.674 1.00 0.00 C ATOM 1001 O LEU A 62 -4.352 8.866 1.774 1.00 0.00 O ATOM 1002 CB LEU A 62 -2.412 6.823 3.503 1.00 0.00 C ATOM 1003 CG LEU A 62 -1.263 6.661 4.496 1.00 0.00 C ATOM 1004 CD1 LEU A 62 -0.711 5.241 4.391 1.00 0.00 C ATOM 1005 CD2 LEU A 62 -0.156 7.665 4.163 1.00 0.00 C ATOM 0 H LEU A 62 -3.743 6.992 5.591 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.790 8.920 3.796 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -2.994 5.901 3.493 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -1.992 6.945 2.505 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.622 6.843 5.509 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.110 5.117 5.097 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.500 4.526 4.623 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.348 5.066 3.378 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.665 7.550 4.871 1.00 0.00 H new ATOM 0 HD22 LEU A 62 0.209 7.482 3.152 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -0.552 8.678 4.228 1.00 0.00 H new ATOM 1017 N MET A 63 -5.354 7.103 2.763 1.00 0.00 N ATOM 1018 CA MET A 63 -6.435 7.014 1.775 1.00 0.00 C ATOM 1019 C MET A 63 -7.105 8.372 1.574 1.00 0.00 C ATOM 1020 O MET A 63 -7.485 8.737 0.461 1.00 0.00 O ATOM 1021 CB MET A 63 -7.490 6.007 2.235 1.00 0.00 C ATOM 1022 CG MET A 63 -6.976 4.585 1.993 1.00 0.00 C ATOM 1023 SD MET A 63 -8.365 3.495 1.591 1.00 0.00 S ATOM 1024 CE MET A 63 -7.654 2.773 0.093 1.00 0.00 C ATOM 0 H MET A 63 -5.402 6.405 3.505 1.00 0.00 H new ATOM 0 HA MET A 63 -5.997 6.688 0.832 1.00 0.00 H new ATOM 0 HB2 MET A 63 -7.709 6.151 3.293 1.00 0.00 H new ATOM 0 HB3 MET A 63 -8.422 6.166 1.692 1.00 0.00 H new ATOM 0 HG2 MET A 63 -6.252 4.583 1.178 1.00 0.00 H new ATOM 0 HG3 MET A 63 -6.459 4.219 2.880 1.00 0.00 H new ATOM 0 HE1 MET A 63 -8.453 2.377 -0.535 1.00 0.00 H new ATOM 0 HE2 MET A 63 -7.107 3.539 -0.456 1.00 0.00 H new ATOM 0 HE3 MET A 63 -6.973 1.966 0.366 1.00 0.00 H new ATOM 1034 N GLN A 64 -7.237 9.115 2.667 1.00 0.00 N ATOM 1035 CA GLN A 64 -7.854 10.438 2.608 1.00 0.00 C ATOM 1036 C GLN A 64 -6.822 11.486 2.197 1.00 0.00 C ATOM 1037 O GLN A 64 -7.151 12.482 1.552 1.00 0.00 O ATOM 1038 CB GLN A 64 -8.439 10.819 3.970 1.00 0.00 C ATOM 1039 CG GLN A 64 -9.524 11.881 3.780 1.00 0.00 C ATOM 1040 CD GLN A 64 -10.103 12.263 5.138 1.00 0.00 C ATOM 1041 OE1 GLN A 64 -11.313 12.184 5.349 1.00 0.00 O ATOM 1042 NE2 GLN A 64 -9.303 12.679 6.082 1.00 0.00 N ATOM 0 H GLN A 64 -6.929 8.829 3.596 1.00 0.00 H new ATOM 0 HA GLN A 64 -8.654 10.405 1.869 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -8.858 9.938 4.457 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -7.653 11.200 4.622 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -9.106 12.760 3.290 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -10.312 11.499 3.131 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -8.300 12.745 5.908 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -9.681 12.938 6.993 1.00 0.00 H new ATOM 1051 N GLN A 65 -5.570 11.249 2.582 1.00 0.00 N ATOM 1052 CA GLN A 65 -4.491 12.177 2.254 1.00 0.00 C ATOM 1053 C GLN A 65 -4.159 12.117 0.766 1.00 0.00 C ATOM 1054 O GLN A 65 -3.839 13.131 0.146 1.00 0.00 O ATOM 1055 CB GLN A 65 -3.236 11.836 3.059 1.00 0.00 C ATOM 1056 CG GLN A 65 -3.297 12.530 4.423 1.00 0.00 C ATOM 1057 CD GLN A 65 -1.896 12.970 4.836 1.00 0.00 C ATOM 1058 OE1 GLN A 65 -1.488 14.100 4.566 1.00 0.00 O ATOM 1059 NE2 GLN A 65 -1.128 12.137 5.483 1.00 0.00 N ATOM 0 H GLN A 65 -5.279 10.430 3.116 1.00 0.00 H new ATOM 0 HA GLN A 65 -4.827 13.183 2.505 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.159 10.757 3.192 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -2.346 12.155 2.517 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -3.961 13.393 4.374 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -3.711 11.852 5.169 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -1.466 11.201 5.707 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -0.190 12.422 5.765 1.00 0.00 H new ATOM 1068 N LEU A 66 -4.244 10.918 0.199 1.00 0.00 N ATOM 1069 CA LEU A 66 -3.954 10.733 -1.219 1.00 0.00 C ATOM 1070 C LEU A 66 -5.227 10.331 -1.962 1.00 0.00 C ATOM 1071 O LEU A 66 -6.121 9.720 -1.376 1.00 0.00 O ATOM 1072 CB LEU A 66 -2.900 9.642 -1.412 1.00 0.00 C ATOM 1073 CG LEU A 66 -1.717 9.703 -0.443 1.00 0.00 C ATOM 1074 CD1 LEU A 66 -0.883 8.426 -0.575 1.00 0.00 C ATOM 1075 CD2 LEU A 66 -0.846 10.916 -0.776 1.00 0.00 C ATOM 0 H LEU A 66 -4.509 10.066 0.694 1.00 0.00 H new ATOM 0 HA LEU A 66 -3.574 11.674 -1.617 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.383 8.670 -1.311 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -2.518 9.704 -2.431 1.00 0.00 H new ATOM 0 HG LEU A 66 -2.089 9.791 0.578 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -0.040 8.469 0.115 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -1.502 7.561 -0.338 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -0.512 8.338 -1.596 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -0.003 10.959 -0.086 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -0.475 10.828 -1.797 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -1.439 11.826 -0.683 1.00 0.00 H new ATOM 1087 N PRO A 67 -5.335 10.657 -3.259 1.00 0.00 N ATOM 1088 CA PRO A 67 -6.528 10.298 -4.040 1.00 0.00 C ATOM 1089 C PRO A 67 -6.523 8.818 -4.431 1.00 0.00 C ATOM 1090 O PRO A 67 -7.129 7.991 -3.748 1.00 0.00 O ATOM 1091 CB PRO A 67 -6.423 11.222 -5.251 1.00 0.00 C ATOM 1092 CG PRO A 67 -4.953 11.599 -5.393 1.00 0.00 C ATOM 1093 CD PRO A 67 -4.295 11.386 -4.025 1.00 0.00 C ATOM 0 HA PRO A 67 -7.462 10.422 -3.493 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -6.782 10.722 -6.151 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -7.038 12.111 -5.113 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -4.470 10.984 -6.152 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -4.851 12.636 -5.711 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.375 10.807 -4.106 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -4.035 12.333 -3.551 1.00 0.00 H new ATOM 1101 N VAL A 68 -5.820 8.480 -5.518 1.00 0.00 N ATOM 1102 CA VAL A 68 -5.738 7.088 -5.963 1.00 0.00 C ATOM 1103 C VAL A 68 -4.902 7.002 -7.249 1.00 0.00 C ATOM 1104 O VAL A 68 -4.541 8.020 -7.839 1.00 0.00 O ATOM 1105 CB VAL A 68 -7.168 6.483 -6.145 1.00 0.00 C ATOM 1106 CG1 VAL A 68 -7.596 6.380 -7.622 1.00 0.00 C ATOM 1107 CG2 VAL A 68 -7.207 5.089 -5.512 1.00 0.00 C ATOM 0 H VAL A 68 -5.306 9.143 -6.098 1.00 0.00 H new ATOM 0 HA VAL A 68 -5.237 6.492 -5.200 1.00 0.00 H new ATOM 0 HB VAL A 68 -7.868 7.159 -5.654 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -8.597 5.953 -7.682 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -7.598 7.374 -8.070 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -6.896 5.741 -8.160 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -8.202 4.661 -5.635 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -6.473 4.447 -6.000 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -6.974 5.165 -4.450 1.00 0.00 H new ATOM 1117 N THR A 69 -4.609 5.777 -7.673 1.00 0.00 N ATOM 1118 CA THR A 69 -3.824 5.573 -8.888 1.00 0.00 C ATOM 1119 C THR A 69 -4.192 4.245 -9.545 1.00 0.00 C ATOM 1120 O THR A 69 -4.771 3.362 -8.912 1.00 0.00 O ATOM 1121 CB THR A 69 -2.324 5.575 -8.568 1.00 0.00 C ATOM 1122 OG1 THR A 69 -1.591 5.304 -9.754 1.00 0.00 O ATOM 1123 CG2 THR A 69 -2.008 4.506 -7.516 1.00 0.00 C ATOM 0 H THR A 69 -4.898 4.920 -7.202 1.00 0.00 H new ATOM 0 HA THR A 69 -4.048 6.391 -9.573 1.00 0.00 H new ATOM 0 HB THR A 69 -2.043 6.552 -8.175 1.00 0.00 H new ATOM 0 HG1 THR A 69 -0.632 5.306 -9.553 1.00 0.00 H new ATOM 0 HG21 THR A 69 -0.940 4.516 -7.296 1.00 0.00 H new ATOM 0 HG22 THR A 69 -2.568 4.716 -6.605 1.00 0.00 H new ATOM 0 HG23 THR A 69 -2.291 3.525 -7.898 1.00 0.00 H new