USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=14 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 : amide:sc= -4.48 K(o=-8.1,f=-10!) USER MOD Set 1.2: A 65 GLN : amide:sc= -3.59 K(o=-8.1,f=-9.8!) USER MOD Single : A 15 TYR OH : rot 121:sc= 0.224 USER MOD Single : A 16 GLN : amide:sc= -6.22! C(o=-6.2!,f=-12!) 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 180:sc= -0.151 USER MOD Single : A 29 TYR OH : rot 180:sc= -0.793 USER MOD Single : A 31 THR OG1 : rot 170:sc= -0.0538 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.0605 X(o=-0.06,f=-0.15) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot -30:sc= -3.22 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.021 X(o=-0.021,f=-0.29) USER MOD Single : A 54 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.263) USER MOD Single : A 55 SER OG : rot 180:sc= 0.0211 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.115) USER MOD Single : A 61 LYS NZ :NH3+ 151:sc= -0.154 (180deg=-1.15) USER MOD Single : A 63 MET CE :methyl -160:sc= -5.3! (180deg=-6.04!) USER MOD Single : A 64 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 69 THR OG1 : rot -74:sc= -2.61 USER MOD ----------------------------------------------------------------- ATOM 163 N CYS A 11 -2.981 -10.406 -5.368 1.00 0.00 N ATOM 164 CA CYS A 11 -3.821 -10.236 -4.186 1.00 0.00 C ATOM 165 C CYS A 11 -2.987 -9.761 -2.999 1.00 0.00 C ATOM 166 O CYS A 11 -3.471 -9.029 -2.135 1.00 0.00 O ATOM 167 CB CYS A 11 -4.502 -11.556 -3.822 1.00 0.00 C ATOM 168 SG CYS A 11 -5.437 -12.166 -5.247 1.00 0.00 S ATOM 0 HA CYS A 11 -4.579 -9.487 -4.417 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.756 -12.292 -3.521 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.168 -11.411 -2.971 1.00 0.00 H new ATOM 173 N CYS A 12 -1.726 -10.188 -2.966 1.00 0.00 N ATOM 174 CA CYS A 12 -0.826 -9.802 -1.880 1.00 0.00 C ATOM 175 C CYS A 12 -1.364 -10.293 -0.539 1.00 0.00 C ATOM 176 O CYS A 12 -2.277 -9.700 0.035 1.00 0.00 O ATOM 177 CB CYS A 12 -0.670 -8.280 -1.826 1.00 0.00 C ATOM 178 SG CYS A 12 0.924 -7.863 -1.075 1.00 0.00 S ATOM 0 H CYS A 12 -1.307 -10.795 -3.671 1.00 0.00 H new ATOM 0 HA CYS A 12 0.144 -10.260 -2.072 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.731 -7.862 -2.831 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.483 -7.841 -1.248 1.00 0.00 H new ATOM 183 N LEU A 13 -0.786 -11.386 -0.048 1.00 0.00 N ATOM 184 CA LEU A 13 -1.212 -11.953 1.227 1.00 0.00 C ATOM 185 C LEU A 13 -0.569 -11.199 2.386 1.00 0.00 C ATOM 186 O LEU A 13 -1.166 -11.037 3.450 1.00 0.00 O ATOM 187 CB LEU A 13 -0.821 -13.429 1.315 1.00 0.00 C ATOM 188 CG LEU A 13 -1.533 -14.349 0.320 1.00 0.00 C ATOM 189 CD1 LEU A 13 -1.021 -14.066 -1.094 1.00 0.00 C ATOM 190 CD2 LEU A 13 -1.245 -15.808 0.681 1.00 0.00 C ATOM 0 H LEU A 13 -0.029 -11.892 -0.508 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.296 -11.861 1.290 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.254 -13.514 1.159 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.026 -13.784 2.325 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.607 -14.167 0.361 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.528 -14.721 -1.802 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.223 -13.027 -1.353 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.053 -14.249 -1.135 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.751 -16.465 -0.027 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.171 -15.988 0.639 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.607 -16.012 1.689 1.00 0.00 H new ATOM 202 N GLY A 14 0.660 -10.739 2.166 1.00 0.00 N ATOM 203 CA GLY A 14 1.382 -10.001 3.199 1.00 0.00 C ATOM 204 C GLY A 14 1.131 -8.503 3.068 1.00 0.00 C ATOM 205 O GLY A 14 0.851 -7.999 1.980 1.00 0.00 O ATOM 0 H GLY A 14 1.172 -10.862 1.292 1.00 0.00 H new ATOM 0 HA2 GLY A 14 1.066 -10.343 4.185 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.450 -10.204 3.118 1.00 0.00 H new ATOM 209 N TYR A 15 1.235 -7.797 4.189 1.00 0.00 N ATOM 210 CA TYR A 15 1.019 -6.354 4.194 1.00 0.00 C ATOM 211 C TYR A 15 2.164 -5.647 4.911 1.00 0.00 C ATOM 212 O TYR A 15 3.047 -6.288 5.481 1.00 0.00 O ATOM 213 CB TYR A 15 -0.300 -6.013 4.889 1.00 0.00 C ATOM 214 CG TYR A 15 -1.450 -6.535 4.062 1.00 0.00 C ATOM 215 CD1 TYR A 15 -1.746 -7.903 4.057 1.00 0.00 C ATOM 216 CD2 TYR A 15 -2.220 -5.650 3.299 1.00 0.00 C ATOM 217 CE1 TYR A 15 -2.813 -8.385 3.288 1.00 0.00 C ATOM 218 CE2 TYR A 15 -3.286 -6.131 2.531 1.00 0.00 C ATOM 219 CZ TYR A 15 -3.582 -7.500 2.525 1.00 0.00 C ATOM 220 OH TYR A 15 -4.633 -7.974 1.767 1.00 0.00 O ATOM 0 H TYR A 15 1.466 -8.196 5.099 1.00 0.00 H new ATOM 0 HA TYR A 15 0.978 -6.014 3.159 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -0.324 -6.454 5.885 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -0.389 -4.934 5.016 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -1.152 -8.587 4.646 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -1.991 -4.595 3.303 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -3.042 -9.440 3.284 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -3.880 -5.447 1.943 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.464 -7.539 2.052 1.00 0.00 H new ATOM 230 N GLN A 16 2.142 -4.317 4.876 1.00 0.00 N ATOM 231 CA GLN A 16 3.192 -3.532 5.526 1.00 0.00 C ATOM 232 C GLN A 16 3.208 -3.813 7.027 1.00 0.00 C ATOM 233 O GLN A 16 4.262 -4.025 7.627 1.00 0.00 O ATOM 234 CB GLN A 16 2.968 -2.030 5.294 1.00 0.00 C ATOM 235 CG GLN A 16 4.310 -1.342 5.014 1.00 0.00 C ATOM 236 CD GLN A 16 5.220 -1.455 6.233 1.00 0.00 C ATOM 237 OE1 GLN A 16 5.261 -0.554 7.069 1.00 0.00 O ATOM 238 NE2 GLN A 16 5.967 -2.516 6.381 1.00 0.00 N ATOM 0 H GLN A 16 1.421 -3.765 4.412 1.00 0.00 H new ATOM 0 HA GLN A 16 4.149 -3.821 5.091 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.290 -1.880 4.454 1.00 0.00 H new ATOM 0 HB3 GLN A 16 2.496 -1.584 6.169 1.00 0.00 H new ATOM 0 HG2 GLN A 16 4.789 -1.800 4.149 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.146 -0.293 4.769 1.00 0.00 H new ATOM 0 HE21 GLN A 16 5.934 -3.264 5.688 1.00 0.00 H new ATOM 0 HE22 GLN A 16 6.584 -2.597 7.189 1.00 0.00 H new ATOM 247 N LYS A 17 2.015 -3.814 7.623 1.00 0.00 N ATOM 248 CA LYS A 17 1.868 -4.073 9.061 1.00 0.00 C ATOM 249 C LYS A 17 2.444 -2.934 9.912 1.00 0.00 C ATOM 250 O LYS A 17 2.543 -3.058 11.131 1.00 0.00 O ATOM 251 CB LYS A 17 2.561 -5.381 9.454 1.00 0.00 C ATOM 252 CG LYS A 17 1.963 -5.904 10.761 1.00 0.00 C ATOM 253 CD LYS A 17 3.049 -6.617 11.571 1.00 0.00 C ATOM 254 CE LYS A 17 2.395 -7.580 12.565 1.00 0.00 C ATOM 255 NZ LYS A 17 2.157 -8.892 11.901 1.00 0.00 N ATOM 0 H LYS A 17 1.136 -3.639 7.136 1.00 0.00 H new ATOM 0 HA LYS A 17 0.798 -4.148 9.255 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.438 -6.122 8.664 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.632 -5.216 9.572 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.547 -5.079 11.339 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.143 -6.590 10.549 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.715 -7.163 10.904 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.659 -5.887 12.103 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.037 -7.712 13.436 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.453 -7.165 12.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.713 -9.547 12.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.529 -8.758 11.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.063 -9.288 11.580 1.00 0.00 H new ATOM 269 N ARG A 18 2.817 -1.822 9.271 1.00 0.00 N ATOM 270 CA ARG A 18 3.370 -0.686 9.999 1.00 0.00 C ATOM 271 C ARG A 18 2.977 0.627 9.308 1.00 0.00 C ATOM 272 O ARG A 18 2.815 0.661 8.088 1.00 0.00 O ATOM 273 CB ARG A 18 4.896 -0.782 10.062 1.00 0.00 C ATOM 274 CG ARG A 18 5.315 -1.609 11.285 1.00 0.00 C ATOM 275 CD ARG A 18 5.995 -0.707 12.318 1.00 0.00 C ATOM 276 NE ARG A 18 7.452 -0.802 12.208 1.00 0.00 N ATOM 277 CZ ARG A 18 8.274 -0.044 12.949 1.00 0.00 C ATOM 278 NH1 ARG A 18 7.805 0.825 13.812 1.00 0.00 N ATOM 279 NH2 ARG A 18 9.566 -0.173 12.807 1.00 0.00 N ATOM 0 H ARG A 18 2.746 -1.689 8.262 1.00 0.00 H new ATOM 0 HA ARG A 18 2.967 -0.701 11.011 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.278 -1.243 9.151 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.330 0.216 10.120 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.441 -2.088 11.727 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.995 -2.405 10.981 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.681 0.326 12.169 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.681 -0.994 13.322 1.00 0.00 H new ATOM 0 HE ARG A 18 7.855 -1.466 11.547 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.798 0.934 13.930 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.448 1.392 14.366 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.941 -0.845 12.138 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.200 0.398 13.365 1.00 0.00 H new ATOM 293 N PRO A 19 2.812 1.722 10.070 1.00 0.00 N ATOM 294 CA PRO A 19 2.429 3.024 9.491 1.00 0.00 C ATOM 295 C PRO A 19 3.617 3.821 8.954 1.00 0.00 C ATOM 296 O PRO A 19 4.591 4.067 9.666 1.00 0.00 O ATOM 297 CB PRO A 19 1.802 3.733 10.685 1.00 0.00 C ATOM 298 CG PRO A 19 2.378 3.091 11.943 1.00 0.00 C ATOM 299 CD PRO A 19 2.986 1.745 11.541 1.00 0.00 C ATOM 0 HA PRO A 19 1.774 2.914 8.627 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.026 4.800 10.660 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.717 3.634 10.665 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.136 3.735 12.389 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.599 2.950 12.692 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.037 1.677 11.823 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.472 0.912 12.021 1.00 0.00 H new ATOM 307 N LEU A 20 3.517 4.228 7.690 1.00 0.00 N ATOM 308 CA LEU A 20 4.586 5.010 7.062 1.00 0.00 C ATOM 309 C LEU A 20 4.185 6.489 7.005 1.00 0.00 C ATOM 310 O LEU A 20 3.033 6.831 7.270 1.00 0.00 O ATOM 311 CB LEU A 20 4.879 4.518 5.631 1.00 0.00 C ATOM 312 CG LEU A 20 4.401 3.101 5.290 1.00 0.00 C ATOM 313 CD1 LEU A 20 4.866 2.731 3.879 1.00 0.00 C ATOM 314 CD2 LEU A 20 4.980 2.103 6.297 1.00 0.00 C ATOM 0 H LEU A 20 2.719 4.034 7.085 1.00 0.00 H new ATOM 0 HA LEU A 20 5.485 4.884 7.665 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.418 5.213 4.929 1.00 0.00 H new ATOM 0 HB3 LEU A 20 5.955 4.565 5.466 1.00 0.00 H new ATOM 0 HG LEU A 20 3.312 3.068 5.336 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.526 1.724 3.636 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.449 3.437 3.161 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.954 2.768 3.833 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.638 1.098 6.051 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.069 2.136 6.257 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.646 2.364 7.301 1.00 0.00 H new ATOM 326 N PRO A 21 5.121 7.387 6.650 1.00 0.00 N ATOM 327 CA PRO A 21 4.817 8.825 6.558 1.00 0.00 C ATOM 328 C PRO A 21 4.167 9.200 5.230 1.00 0.00 C ATOM 329 O PRO A 21 4.652 8.840 4.157 1.00 0.00 O ATOM 330 CB PRO A 21 6.196 9.462 6.685 1.00 0.00 C ATOM 331 CG PRO A 21 7.217 8.409 6.261 1.00 0.00 C ATOM 332 CD PRO A 21 6.523 7.041 6.321 1.00 0.00 C ATOM 0 HA PRO A 21 4.103 9.151 7.314 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.271 10.347 6.054 1.00 0.00 H new ATOM 0 HB3 PRO A 21 6.378 9.785 7.710 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.580 8.611 5.253 1.00 0.00 H new ATOM 0 HG3 PRO A 21 8.084 8.428 6.921 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.595 6.511 5.371 1.00 0.00 H new ATOM 0 HD3 PRO A 21 6.967 6.397 7.080 1.00 0.00 H new ATOM 340 N GLN A 22 3.061 9.931 5.319 1.00 0.00 N ATOM 341 CA GLN A 22 2.339 10.362 4.124 1.00 0.00 C ATOM 342 C GLN A 22 3.235 11.238 3.252 1.00 0.00 C ATOM 343 O GLN A 22 3.108 11.260 2.028 1.00 0.00 O ATOM 344 CB GLN A 22 1.087 11.153 4.515 1.00 0.00 C ATOM 345 CG GLN A 22 0.271 11.489 3.263 1.00 0.00 C ATOM 346 CD GLN A 22 0.655 12.878 2.751 1.00 0.00 C ATOM 347 OE1 GLN A 22 1.637 13.469 3.204 1.00 0.00 O ATOM 348 NE2 GLN A 22 -0.067 13.439 1.820 1.00 0.00 N ATOM 0 H GLN A 22 2.646 10.237 6.199 1.00 0.00 H new ATOM 0 HA GLN A 22 2.045 9.474 3.564 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.481 10.571 5.210 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.372 12.070 5.031 1.00 0.00 H new ATOM 0 HG2 GLN A 22 0.452 10.743 2.489 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.794 11.458 3.493 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.880 12.953 1.443 1.00 0.00 H new ATOM 0 HE22 GLN A 22 0.182 14.364 1.469 1.00 0.00 H new ATOM 357 N VAL A 23 4.142 11.963 3.901 1.00 0.00 N ATOM 358 CA VAL A 23 5.059 12.845 3.188 1.00 0.00 C ATOM 359 C VAL A 23 5.915 12.046 2.203 1.00 0.00 C ATOM 360 O VAL A 23 6.290 12.541 1.141 1.00 0.00 O ATOM 361 CB VAL A 23 5.948 13.597 4.199 1.00 0.00 C ATOM 362 CG1 VAL A 23 6.619 12.600 5.141 1.00 0.00 C ATOM 363 CG2 VAL A 23 7.033 14.403 3.479 1.00 0.00 C ATOM 0 H VAL A 23 4.261 11.957 4.914 1.00 0.00 H new ATOM 0 HA VAL A 23 4.482 13.573 2.618 1.00 0.00 H new ATOM 0 HB VAL A 23 5.313 14.279 4.764 1.00 0.00 H new ATOM 0 HG11 VAL A 23 7.246 13.137 5.853 1.00 0.00 H new ATOM 0 HG12 VAL A 23 5.856 12.039 5.681 1.00 0.00 H new ATOM 0 HG13 VAL A 23 7.235 11.911 4.563 1.00 0.00 H new ATOM 0 HG21 VAL A 23 7.647 14.924 4.214 1.00 0.00 H new ATOM 0 HG22 VAL A 23 7.660 13.729 2.895 1.00 0.00 H new ATOM 0 HG23 VAL A 23 6.566 15.130 2.815 1.00 0.00 H new ATOM 373 N LEU A 24 6.209 10.809 2.567 1.00 0.00 N ATOM 374 CA LEU A 24 7.011 9.946 1.710 1.00 0.00 C ATOM 375 C LEU A 24 6.119 9.304 0.650 1.00 0.00 C ATOM 376 O LEU A 24 6.480 9.206 -0.522 1.00 0.00 O ATOM 377 CB LEU A 24 7.690 8.861 2.575 1.00 0.00 C ATOM 378 CG LEU A 24 8.122 7.558 1.873 1.00 0.00 C ATOM 379 CD1 LEU A 24 6.902 6.645 1.708 1.00 0.00 C ATOM 380 CD2 LEU A 24 8.729 7.873 0.499 1.00 0.00 C ATOM 0 H LEU A 24 5.908 10.381 3.442 1.00 0.00 H new ATOM 0 HA LEU A 24 7.780 10.533 1.208 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.573 9.303 3.037 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.006 8.598 3.382 1.00 0.00 H new ATOM 0 HG LEU A 24 8.875 7.055 2.479 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.203 5.722 1.212 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.487 6.411 2.689 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.147 7.151 1.106 1.00 0.00 H new ATOM 0 HD21 LEU A 24 9.030 6.945 0.013 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.988 8.382 -0.118 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.600 8.516 0.625 1.00 0.00 H new ATOM 392 N LEU A 25 4.957 8.853 1.094 1.00 0.00 N ATOM 393 CA LEU A 25 4.002 8.193 0.205 1.00 0.00 C ATOM 394 C LEU A 25 3.536 9.131 -0.906 1.00 0.00 C ATOM 395 O LEU A 25 3.662 10.351 -0.803 1.00 0.00 O ATOM 396 CB LEU A 25 2.789 7.703 1.001 1.00 0.00 C ATOM 397 CG LEU A 25 2.188 6.364 0.550 1.00 0.00 C ATOM 398 CD1 LEU A 25 3.290 5.306 0.427 1.00 0.00 C ATOM 399 CD2 LEU A 25 1.160 5.903 1.584 1.00 0.00 C ATOM 0 H LEU A 25 4.648 8.930 2.063 1.00 0.00 H new ATOM 0 HA LEU A 25 4.509 7.343 -0.251 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.077 7.615 2.049 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.011 8.465 0.947 1.00 0.00 H new ATOM 0 HG LEU A 25 1.710 6.495 -0.421 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.852 4.360 0.107 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.027 5.632 -0.307 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.775 5.172 1.394 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.729 4.952 1.270 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.647 5.779 2.551 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.370 6.649 1.669 1.00 0.00 H new ATOM 411 N SER A 26 3.000 8.541 -1.978 1.00 0.00 N ATOM 412 CA SER A 26 2.520 9.332 -3.110 1.00 0.00 C ATOM 413 C SER A 26 1.037 9.070 -3.374 1.00 0.00 C ATOM 414 O SER A 26 0.204 9.966 -3.250 1.00 0.00 O ATOM 415 CB SER A 26 3.314 8.993 -4.371 1.00 0.00 C ATOM 416 OG SER A 26 3.412 10.150 -5.192 1.00 0.00 O ATOM 0 H SER A 26 2.889 7.533 -2.084 1.00 0.00 H new ATOM 0 HA SER A 26 2.657 10.384 -2.858 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.309 8.638 -4.103 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.824 8.187 -4.917 1.00 0.00 H new ATOM 0 HG SER A 26 3.922 9.935 -6.001 1.00 0.00 H new ATOM 422 N SER A 27 0.719 7.831 -3.746 1.00 0.00 N ATOM 423 CA SER A 27 -0.667 7.459 -4.034 1.00 0.00 C ATOM 424 C SER A 27 -0.882 5.974 -3.732 1.00 0.00 C ATOM 425 O SER A 27 -0.076 5.350 -3.042 1.00 0.00 O ATOM 426 CB SER A 27 -0.998 7.734 -5.504 1.00 0.00 C ATOM 427 OG SER A 27 -0.127 8.738 -6.008 1.00 0.00 O ATOM 0 H SER A 27 1.394 7.074 -3.855 1.00 0.00 H new ATOM 0 HA SER A 27 -1.325 8.057 -3.404 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.893 6.820 -6.088 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.035 8.056 -5.600 1.00 0.00 H new ATOM 0 HG SER A 27 -0.338 8.912 -6.949 1.00 0.00 H new ATOM 433 N TRP A 28 -1.975 5.410 -4.249 1.00 0.00 N ATOM 434 CA TRP A 28 -2.266 3.994 -4.015 1.00 0.00 C ATOM 435 C TRP A 28 -3.202 3.439 -5.078 1.00 0.00 C ATOM 436 O TRP A 28 -4.017 4.160 -5.653 1.00 0.00 O ATOM 437 CB TRP A 28 -2.916 3.778 -2.642 1.00 0.00 C ATOM 438 CG TRP A 28 -3.984 4.803 -2.400 1.00 0.00 C ATOM 439 CD1 TRP A 28 -3.759 6.090 -2.042 1.00 0.00 C ATOM 440 CD2 TRP A 28 -5.431 4.649 -2.486 1.00 0.00 C ATOM 441 NE1 TRP A 28 -4.977 6.734 -1.903 1.00 0.00 N ATOM 442 CE2 TRP A 28 -6.036 5.888 -2.168 1.00 0.00 C ATOM 443 CE3 TRP A 28 -6.272 3.565 -2.806 1.00 0.00 C ATOM 444 CZ2 TRP A 28 -7.421 6.044 -2.170 1.00 0.00 C ATOM 445 CZ3 TRP A 28 -7.665 3.721 -2.806 1.00 0.00 C ATOM 446 CH2 TRP A 28 -8.238 4.958 -2.490 1.00 0.00 C ATOM 0 H TRP A 28 -2.662 5.900 -4.822 1.00 0.00 H new ATOM 0 HA TRP A 28 -1.311 3.470 -4.056 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.345 2.777 -2.590 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -2.159 3.841 -1.860 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.789 6.540 -1.890 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.080 7.713 -1.637 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -5.840 2.606 -3.053 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -7.860 7.000 -1.925 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.299 2.882 -3.051 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -9.312 5.073 -2.494 1.00 0.00 H new ATOM 457 N TYR A 29 -3.086 2.135 -5.313 1.00 0.00 N ATOM 458 CA TYR A 29 -3.941 1.469 -6.290 1.00 0.00 C ATOM 459 C TYR A 29 -4.545 0.197 -5.672 1.00 0.00 C ATOM 460 O TYR A 29 -3.872 -0.502 -4.916 1.00 0.00 O ATOM 461 CB TYR A 29 -3.158 1.128 -7.574 1.00 0.00 C ATOM 462 CG TYR A 29 -2.127 0.043 -7.329 1.00 0.00 C ATOM 463 CD1 TYR A 29 -0.907 0.348 -6.710 1.00 0.00 C ATOM 464 CD2 TYR A 29 -2.391 -1.269 -7.742 1.00 0.00 C ATOM 465 CE1 TYR A 29 0.044 -0.659 -6.507 1.00 0.00 C ATOM 466 CE2 TYR A 29 -1.438 -2.274 -7.540 1.00 0.00 C ATOM 467 CZ TYR A 29 -0.220 -1.969 -6.922 1.00 0.00 C ATOM 468 OH TYR A 29 0.718 -2.960 -6.722 1.00 0.00 O ATOM 0 H TYR A 29 -2.416 1.524 -4.846 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.747 2.150 -6.565 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -3.852 0.802 -8.348 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.662 2.024 -7.947 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.701 1.359 -6.390 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.332 -1.506 -8.217 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.984 -0.424 -6.029 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.643 -3.285 -7.861 1.00 0.00 H new ATOM 0 HH TYR A 29 0.374 -3.810 -7.068 1.00 0.00 H new ATOM 478 N PRO A 30 -5.820 -0.117 -5.965 1.00 0.00 N ATOM 479 CA PRO A 30 -6.472 -1.310 -5.394 1.00 0.00 C ATOM 480 C PRO A 30 -6.099 -2.598 -6.124 1.00 0.00 C ATOM 481 O PRO A 30 -5.813 -2.594 -7.322 1.00 0.00 O ATOM 482 CB PRO A 30 -7.950 -0.993 -5.577 1.00 0.00 C ATOM 483 CG PRO A 30 -8.056 0.010 -6.720 1.00 0.00 C ATOM 484 CD PRO A 30 -6.685 0.675 -6.873 1.00 0.00 C ATOM 0 HA PRO A 30 -6.174 -1.492 -4.361 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.512 -1.898 -5.806 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.371 -0.579 -4.661 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.345 -0.490 -7.644 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -8.823 0.755 -6.507 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.331 0.635 -7.903 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -6.713 1.726 -6.587 1.00 0.00 H new ATOM 492 N THR A 31 -6.107 -3.701 -5.382 1.00 0.00 N ATOM 493 CA THR A 31 -5.773 -5.001 -5.953 1.00 0.00 C ATOM 494 C THR A 31 -7.046 -5.818 -6.181 1.00 0.00 C ATOM 495 O THR A 31 -8.156 -5.315 -6.016 1.00 0.00 O ATOM 496 CB THR A 31 -4.825 -5.760 -5.013 1.00 0.00 C ATOM 497 OG1 THR A 31 -4.524 -7.037 -5.560 1.00 0.00 O ATOM 498 CG2 THR A 31 -5.483 -5.929 -3.642 1.00 0.00 C ATOM 0 H THR A 31 -6.340 -3.721 -4.389 1.00 0.00 H new ATOM 0 HA THR A 31 -5.276 -4.847 -6.911 1.00 0.00 H new ATOM 0 HB THR A 31 -3.902 -5.191 -4.902 1.00 0.00 H new ATOM 0 HG1 THR A 31 -3.800 -7.451 -5.045 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.807 -6.468 -2.978 1.00 0.00 H new ATOM 0 HG22 THR A 31 -5.701 -4.948 -3.220 1.00 0.00 H new ATOM 0 HG23 THR A 31 -6.410 -6.492 -3.750 1.00 0.00 H new ATOM 506 N SER A 32 -6.873 -7.081 -6.564 1.00 0.00 N ATOM 507 CA SER A 32 -8.016 -7.958 -6.814 1.00 0.00 C ATOM 508 C SER A 32 -8.888 -8.079 -5.566 1.00 0.00 C ATOM 509 O SER A 32 -8.389 -8.099 -4.441 1.00 0.00 O ATOM 510 CB SER A 32 -7.536 -9.351 -7.225 1.00 0.00 C ATOM 511 OG SER A 32 -7.395 -9.402 -8.638 1.00 0.00 O ATOM 0 H SER A 32 -5.962 -7.517 -6.707 1.00 0.00 H new ATOM 0 HA SER A 32 -8.604 -7.521 -7.621 1.00 0.00 H new ATOM 0 HB2 SER A 32 -6.584 -9.576 -6.745 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.248 -10.106 -6.892 1.00 0.00 H new ATOM 0 HG SER A 32 -7.086 -10.293 -8.904 1.00 0.00 H new ATOM 517 N GLN A 33 -10.199 -8.154 -5.782 1.00 0.00 N ATOM 518 CA GLN A 33 -11.140 -8.268 -4.670 1.00 0.00 C ATOM 519 C GLN A 33 -11.491 -9.730 -4.402 1.00 0.00 C ATOM 520 O GLN A 33 -11.819 -10.107 -3.277 1.00 0.00 O ATOM 521 CB GLN A 33 -12.425 -7.497 -4.978 1.00 0.00 C ATOM 522 CG GLN A 33 -13.200 -7.258 -3.681 1.00 0.00 C ATOM 523 CD GLN A 33 -12.550 -6.118 -2.903 1.00 0.00 C ATOM 524 OE1 GLN A 33 -11.883 -6.347 -1.894 1.00 0.00 O ATOM 525 NE2 GLN A 33 -12.707 -4.891 -3.317 1.00 0.00 N ATOM 0 H GLN A 33 -10.631 -8.138 -6.706 1.00 0.00 H new ATOM 0 HA GLN A 33 -10.662 -7.846 -3.786 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -12.186 -6.545 -5.452 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -13.039 -8.058 -5.683 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -14.238 -7.014 -3.905 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -13.209 -8.166 -3.078 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -13.260 -4.702 -4.153 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -12.277 -4.121 -2.805 1.00 0.00 H new ATOM 534 N LEU A 34 -11.420 -10.553 -5.448 1.00 0.00 N ATOM 535 CA LEU A 34 -11.733 -11.971 -5.310 1.00 0.00 C ATOM 536 C LEU A 34 -10.505 -12.745 -4.830 1.00 0.00 C ATOM 537 O LEU A 34 -10.025 -13.666 -5.494 1.00 0.00 O ATOM 538 CB LEU A 34 -12.211 -12.551 -6.648 1.00 0.00 C ATOM 539 CG LEU A 34 -13.482 -11.916 -7.233 1.00 0.00 C ATOM 540 CD1 LEU A 34 -14.569 -11.833 -6.159 1.00 0.00 C ATOM 541 CD2 LEU A 34 -13.165 -10.509 -7.744 1.00 0.00 C ATOM 0 H LEU A 34 -11.152 -10.265 -6.389 1.00 0.00 H new ATOM 0 HA LEU A 34 -12.530 -12.070 -4.573 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -11.407 -12.447 -7.376 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -12.387 -13.619 -6.518 1.00 0.00 H new ATOM 0 HG LEU A 34 -13.839 -12.533 -8.057 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -15.466 -11.382 -6.583 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -14.802 -12.835 -5.799 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -14.214 -11.223 -5.328 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -14.068 -10.060 -8.159 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -12.801 -9.896 -6.920 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -12.400 -10.567 -8.518 1.00 0.00 H new ATOM 553 N CYS A 35 -10.003 -12.357 -3.661 1.00 0.00 N ATOM 554 CA CYS A 35 -8.831 -13.015 -3.090 1.00 0.00 C ATOM 555 C CYS A 35 -9.090 -13.393 -1.635 1.00 0.00 C ATOM 556 O CYS A 35 -10.035 -12.908 -1.012 1.00 0.00 O ATOM 557 CB CYS A 35 -7.613 -12.091 -3.157 1.00 0.00 C ATOM 558 SG CYS A 35 -7.335 -11.587 -4.873 1.00 0.00 S ATOM 0 H CYS A 35 -10.384 -11.599 -3.095 1.00 0.00 H new ATOM 0 HA CYS A 35 -8.634 -13.917 -3.670 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.773 -11.214 -2.530 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.732 -12.603 -2.770 1.00 0.00 H new ATOM 563 N SER A 36 -8.241 -14.268 -1.102 1.00 0.00 N ATOM 564 CA SER A 36 -8.386 -14.710 0.283 1.00 0.00 C ATOM 565 C SER A 36 -8.250 -13.529 1.239 1.00 0.00 C ATOM 566 O SER A 36 -8.889 -13.485 2.290 1.00 0.00 O ATOM 567 CB SER A 36 -7.324 -15.754 0.625 1.00 0.00 C ATOM 568 OG SER A 36 -7.691 -16.422 1.826 1.00 0.00 O ATOM 0 H SER A 36 -7.453 -14.681 -1.601 1.00 0.00 H new ATOM 0 HA SER A 36 -9.377 -15.151 0.392 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.228 -16.472 -0.189 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.352 -15.275 0.744 1.00 0.00 H new ATOM 0 HG SER A 36 -7.012 -17.094 2.047 1.00 0.00 H new ATOM 574 N LYS A 37 -7.407 -12.573 0.860 1.00 0.00 N ATOM 575 CA LYS A 37 -7.188 -11.391 1.691 1.00 0.00 C ATOM 576 C LYS A 37 -6.763 -10.200 0.823 1.00 0.00 C ATOM 577 O LYS A 37 -5.571 -9.975 0.614 1.00 0.00 O ATOM 578 CB LYS A 37 -6.104 -11.662 2.738 1.00 0.00 C ATOM 579 CG LYS A 37 -4.835 -12.185 2.055 1.00 0.00 C ATOM 580 CD LYS A 37 -4.221 -13.309 2.894 1.00 0.00 C ATOM 581 CE LYS A 37 -3.746 -12.748 4.236 1.00 0.00 C ATOM 582 NZ LYS A 37 -3.965 -13.763 5.305 1.00 0.00 N ATOM 0 H LYS A 37 -6.869 -12.591 -0.007 1.00 0.00 H new ATOM 0 HA LYS A 37 -8.125 -11.156 2.197 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -5.881 -10.747 3.287 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.463 -12.391 3.465 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.073 -12.552 1.057 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.116 -11.375 1.934 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -4.956 -14.097 3.058 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -3.384 -13.759 2.360 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -2.689 -12.486 4.179 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -4.289 -11.833 4.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -3.642 -13.382 6.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -4.978 -13.992 5.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -3.428 -14.625 5.081 1.00 0.00 H new ATOM 596 N PRO A 38 -7.729 -9.422 0.302 1.00 0.00 N ATOM 597 CA PRO A 38 -7.417 -8.258 -0.547 1.00 0.00 C ATOM 598 C PRO A 38 -7.055 -7.015 0.265 1.00 0.00 C ATOM 599 O PRO A 38 -6.937 -7.066 1.488 1.00 0.00 O ATOM 600 CB PRO A 38 -8.723 -8.048 -1.302 1.00 0.00 C ATOM 601 CG PRO A 38 -9.833 -8.662 -0.458 1.00 0.00 C ATOM 602 CD PRO A 38 -9.179 -9.645 0.518 1.00 0.00 C ATOM 0 HA PRO A 38 -6.549 -8.427 -1.185 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -8.907 -6.986 -1.466 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -8.680 -8.519 -2.284 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -10.376 -7.887 0.084 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -10.557 -9.175 -1.091 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.469 -9.442 1.549 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.464 -10.675 0.304 1.00 0.00 H new ATOM 610 N GLY A 39 -6.880 -5.899 -0.438 1.00 0.00 N ATOM 611 CA GLY A 39 -6.531 -4.641 0.216 1.00 0.00 C ATOM 612 C GLY A 39 -6.130 -3.595 -0.818 1.00 0.00 C ATOM 613 O GLY A 39 -6.778 -3.447 -1.854 1.00 0.00 O ATOM 0 H GLY A 39 -6.973 -5.840 -1.452 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -7.379 -4.279 0.798 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.711 -4.803 0.915 1.00 0.00 H new ATOM 617 N VAL A 40 -5.051 -2.872 -0.528 1.00 0.00 N ATOM 618 CA VAL A 40 -4.571 -1.843 -1.447 1.00 0.00 C ATOM 619 C VAL A 40 -3.063 -1.679 -1.322 1.00 0.00 C ATOM 620 O VAL A 40 -2.503 -1.744 -0.230 1.00 0.00 O ATOM 621 CB VAL A 40 -5.230 -0.493 -1.154 1.00 0.00 C ATOM 622 CG1 VAL A 40 -4.897 0.496 -2.273 1.00 0.00 C ATOM 623 CG2 VAL A 40 -6.745 -0.665 -1.064 1.00 0.00 C ATOM 0 H VAL A 40 -4.499 -2.977 0.323 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.830 -2.162 -2.457 1.00 0.00 H new ATOM 0 HB VAL A 40 -4.853 -0.111 -0.206 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -5.367 1.456 -2.062 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -3.817 0.627 -2.333 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -5.269 0.110 -3.222 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -7.209 0.299 -0.855 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -7.124 -1.053 -2.010 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -6.985 -1.364 -0.263 1.00 0.00 H new ATOM 633 N ILE A 41 -2.415 -1.457 -2.457 1.00 0.00 N ATOM 634 CA ILE A 41 -0.971 -1.274 -2.479 1.00 0.00 C ATOM 635 C ILE A 41 -0.640 0.215 -2.602 1.00 0.00 C ATOM 636 O ILE A 41 -0.840 0.827 -3.652 1.00 0.00 O ATOM 637 CB ILE A 41 -0.367 -2.069 -3.652 1.00 0.00 C ATOM 638 CG1 ILE A 41 -0.450 -3.562 -3.330 1.00 0.00 C ATOM 639 CG2 ILE A 41 1.105 -1.696 -3.875 1.00 0.00 C ATOM 640 CD1 ILE A 41 -1.892 -4.046 -3.488 1.00 0.00 C ATOM 0 H ILE A 41 -2.864 -1.399 -3.371 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.540 -1.646 -1.550 1.00 0.00 H new ATOM 0 HB ILE A 41 -0.928 -1.832 -4.556 1.00 0.00 H new ATOM 0 HG12 ILE A 41 0.207 -4.124 -3.994 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.105 -3.744 -2.312 1.00 0.00 H new ATOM 0 HG21 ILE A 41 1.504 -2.273 -4.709 1.00 0.00 H new ATOM 0 HG22 ILE A 41 1.181 -0.632 -4.100 1.00 0.00 H new ATOM 0 HG23 ILE A 41 1.677 -1.917 -2.974 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -1.946 -5.110 -3.258 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -2.538 -3.494 -2.806 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.221 -3.880 -4.514 1.00 0.00 H new ATOM 652 N PHE A 42 -0.124 0.783 -1.516 1.00 0.00 N ATOM 653 CA PHE A 42 0.243 2.196 -1.507 1.00 0.00 C ATOM 654 C PHE A 42 1.603 2.386 -2.170 1.00 0.00 C ATOM 655 O PHE A 42 2.593 1.774 -1.770 1.00 0.00 O ATOM 656 CB PHE A 42 0.315 2.724 -0.069 1.00 0.00 C ATOM 657 CG PHE A 42 -1.035 3.258 0.349 1.00 0.00 C ATOM 658 CD1 PHE A 42 -2.017 2.381 0.826 1.00 0.00 C ATOM 659 CD2 PHE A 42 -1.305 4.628 0.255 1.00 0.00 C ATOM 660 CE1 PHE A 42 -3.270 2.876 1.211 1.00 0.00 C ATOM 661 CE2 PHE A 42 -2.558 5.122 0.639 1.00 0.00 C ATOM 662 CZ PHE A 42 -3.542 4.247 1.117 1.00 0.00 C ATOM 0 H PHE A 42 0.048 0.292 -0.638 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.518 2.749 -2.057 1.00 0.00 H new ATOM 0 HB2 PHE A 42 0.625 1.926 0.606 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.065 3.511 0.002 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -1.809 1.324 0.897 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.548 5.304 -0.113 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -4.027 2.200 1.581 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.766 6.179 0.566 1.00 0.00 H new ATOM 0 HZ PHE A 42 -4.508 4.629 1.412 1.00 0.00 H new ATOM 672 N LEU A 43 1.646 3.241 -3.189 1.00 0.00 N ATOM 673 CA LEU A 43 2.900 3.499 -3.893 1.00 0.00 C ATOM 674 C LEU A 43 3.594 4.719 -3.307 1.00 0.00 C ATOM 675 O LEU A 43 3.005 5.795 -3.207 1.00 0.00 O ATOM 676 CB LEU A 43 2.652 3.747 -5.382 1.00 0.00 C ATOM 677 CG LEU A 43 1.428 4.609 -5.709 1.00 0.00 C ATOM 678 CD1 LEU A 43 1.708 5.453 -6.955 1.00 0.00 C ATOM 679 CD2 LEU A 43 0.223 3.703 -5.971 1.00 0.00 C ATOM 0 H LEU A 43 0.841 3.759 -3.542 1.00 0.00 H new ATOM 0 HA LEU A 43 3.531 2.618 -3.774 1.00 0.00 H new ATOM 0 HB2 LEU A 43 3.535 4.225 -5.806 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.541 2.784 -5.880 1.00 0.00 H new ATOM 0 HG LEU A 43 1.216 5.267 -4.867 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.835 6.064 -7.184 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.566 6.100 -6.771 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.923 4.797 -7.798 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.648 4.315 -6.204 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.439 3.044 -6.812 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.019 3.103 -5.084 1.00 0.00 H new ATOM 691 N THR A 44 4.855 4.546 -2.925 1.00 0.00 N ATOM 692 CA THR A 44 5.611 5.650 -2.356 1.00 0.00 C ATOM 693 C THR A 44 6.151 6.543 -3.467 1.00 0.00 C ATOM 694 O THR A 44 6.125 6.176 -4.643 1.00 0.00 O ATOM 695 CB THR A 44 6.776 5.126 -1.515 1.00 0.00 C ATOM 696 OG1 THR A 44 7.734 4.519 -2.368 1.00 0.00 O ATOM 697 CG2 THR A 44 6.263 4.097 -0.504 1.00 0.00 C ATOM 0 H THR A 44 5.366 3.666 -2.998 1.00 0.00 H new ATOM 0 HA THR A 44 4.943 6.228 -1.717 1.00 0.00 H new ATOM 0 HB THR A 44 7.238 5.955 -0.978 1.00 0.00 H new ATOM 0 HG1 THR A 44 7.282 4.143 -3.152 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.096 3.727 0.093 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.528 4.565 0.151 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.799 3.266 -1.035 1.00 0.00 H new ATOM 705 N LYS A 45 6.635 7.722 -3.086 1.00 0.00 N ATOM 706 CA LYS A 45 7.174 8.668 -4.063 1.00 0.00 C ATOM 707 C LYS A 45 8.328 8.043 -4.843 1.00 0.00 C ATOM 708 O LYS A 45 8.279 7.931 -6.069 1.00 0.00 O ATOM 709 CB LYS A 45 7.675 9.932 -3.362 1.00 0.00 C ATOM 710 CG LYS A 45 6.487 10.840 -3.037 1.00 0.00 C ATOM 711 CD LYS A 45 6.782 11.634 -1.763 1.00 0.00 C ATOM 712 CE LYS A 45 7.353 13.005 -2.134 1.00 0.00 C ATOM 713 NZ LYS A 45 8.840 12.923 -2.195 1.00 0.00 N ATOM 0 H LYS A 45 6.666 8.044 -2.119 1.00 0.00 H new ATOM 0 HA LYS A 45 6.371 8.926 -4.754 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.205 9.667 -2.447 1.00 0.00 H new ATOM 0 HB3 LYS A 45 8.384 10.458 -4.001 1.00 0.00 H new ATOM 0 HG2 LYS A 45 6.299 11.521 -3.867 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.585 10.242 -2.905 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.870 11.755 -1.178 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.491 11.090 -1.139 1.00 0.00 H new ATOM 0 HE2 LYS A 45 6.956 13.328 -3.096 1.00 0.00 H new ATOM 0 HE3 LYS A 45 7.049 13.749 -1.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 9.229 13.854 -2.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 9.210 12.633 -1.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 9.120 12.225 -2.913 1.00 0.00 H new ATOM 727 N ARG A 46 9.367 7.641 -4.120 1.00 0.00 N ATOM 728 CA ARG A 46 10.535 7.032 -4.753 1.00 0.00 C ATOM 729 C ARG A 46 10.899 5.689 -4.107 1.00 0.00 C ATOM 730 O ARG A 46 11.866 5.045 -4.513 1.00 0.00 O ATOM 731 CB ARG A 46 11.738 7.966 -4.637 1.00 0.00 C ATOM 732 CG ARG A 46 12.875 7.448 -5.519 1.00 0.00 C ATOM 733 CD ARG A 46 13.754 8.619 -5.960 1.00 0.00 C ATOM 734 NE ARG A 46 12.954 9.631 -6.656 1.00 0.00 N ATOM 735 CZ ARG A 46 13.404 10.878 -6.862 1.00 0.00 C ATOM 736 NH1 ARG A 46 14.591 11.250 -6.447 1.00 0.00 N ATOM 737 NH2 ARG A 46 12.646 11.735 -7.488 1.00 0.00 N ATOM 0 H ARG A 46 9.427 7.724 -3.105 1.00 0.00 H new ATOM 0 HA ARG A 46 10.281 6.860 -5.799 1.00 0.00 H new ATOM 0 HB2 ARG A 46 11.459 8.975 -4.941 1.00 0.00 H new ATOM 0 HB3 ARG A 46 12.067 8.025 -3.599 1.00 0.00 H new ATOM 0 HG2 ARG A 46 13.471 6.719 -4.971 1.00 0.00 H new ATOM 0 HG3 ARG A 46 12.468 6.936 -6.391 1.00 0.00 H new ATOM 0 HD2 ARG A 46 14.238 9.065 -5.091 1.00 0.00 H new ATOM 0 HD3 ARG A 46 14.546 8.259 -6.617 1.00 0.00 H new ATOM 0 HE ARG A 46 12.025 9.379 -6.995 1.00 0.00 H new ATOM 0 HH11 ARG A 46 15.191 10.586 -5.957 1.00 0.00 H new ATOM 0 HH12 ARG A 46 14.914 12.203 -6.614 1.00 0.00 H new ATOM 0 HH21 ARG A 46 11.722 11.454 -7.815 1.00 0.00 H new ATOM 0 HH22 ARG A 46 12.978 12.686 -7.650 1.00 0.00 H new ATOM 751 N GLY A 47 10.134 5.271 -3.097 1.00 0.00 N ATOM 752 CA GLY A 47 10.416 4.011 -2.422 1.00 0.00 C ATOM 753 C GLY A 47 9.901 2.826 -3.230 1.00 0.00 C ATOM 754 O GLY A 47 10.434 2.498 -4.290 1.00 0.00 O ATOM 0 H GLY A 47 9.327 5.780 -2.735 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.490 3.910 -2.268 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.951 4.012 -1.436 1.00 0.00 H new ATOM 758 N ARG A 48 8.859 2.182 -2.710 1.00 0.00 N ATOM 759 CA ARG A 48 8.278 1.024 -3.383 1.00 0.00 C ATOM 760 C ARG A 48 6.799 0.884 -3.032 1.00 0.00 C ATOM 761 O ARG A 48 6.223 1.735 -2.355 1.00 0.00 O ATOM 762 CB ARG A 48 9.019 -0.255 -2.971 1.00 0.00 C ATOM 763 CG ARG A 48 10.091 -0.588 -4.013 1.00 0.00 C ATOM 764 CD ARG A 48 11.446 -0.051 -3.548 1.00 0.00 C ATOM 765 NE ARG A 48 12.244 0.400 -4.691 1.00 0.00 N ATOM 766 CZ ARG A 48 13.567 0.598 -4.603 1.00 0.00 C ATOM 767 NH1 ARG A 48 14.212 0.395 -3.480 1.00 0.00 N ATOM 768 NH2 ARG A 48 14.225 1.001 -5.656 1.00 0.00 N ATOM 0 H ARG A 48 8.404 2.439 -1.834 1.00 0.00 H new ATOM 0 HA ARG A 48 8.377 1.172 -4.458 1.00 0.00 H new ATOM 0 HB2 ARG A 48 9.479 -0.121 -1.992 1.00 0.00 H new ATOM 0 HB3 ARG A 48 8.315 -1.082 -2.882 1.00 0.00 H new ATOM 0 HG2 ARG A 48 10.147 -1.667 -4.159 1.00 0.00 H new ATOM 0 HG3 ARG A 48 9.826 -0.149 -4.975 1.00 0.00 H new ATOM 0 HD2 ARG A 48 11.296 0.776 -2.854 1.00 0.00 H new ATOM 0 HD3 ARG A 48 11.985 -0.829 -3.006 1.00 0.00 H new ATOM 0 HE ARG A 48 11.778 0.569 -5.582 1.00 0.00 H new ATOM 0 HH11 ARG A 48 13.707 0.080 -2.652 1.00 0.00 H new ATOM 0 HH12 ARG A 48 15.219 0.552 -3.435 1.00 0.00 H new ATOM 0 HH21 ARG A 48 13.732 1.162 -6.534 1.00 0.00 H new ATOM 0 HH22 ARG A 48 15.232 1.155 -5.600 1.00 0.00 H new ATOM 782 N GLN A 49 6.197 -0.209 -3.494 1.00 0.00 N ATOM 783 CA GLN A 49 4.787 -0.470 -3.217 1.00 0.00 C ATOM 784 C GLN A 49 4.612 -0.895 -1.761 1.00 0.00 C ATOM 785 O GLN A 49 5.581 -1.222 -1.076 1.00 0.00 O ATOM 786 CB GLN A 49 4.263 -1.580 -4.135 1.00 0.00 C ATOM 787 CG GLN A 49 3.600 -0.958 -5.365 1.00 0.00 C ATOM 788 CD GLN A 49 4.671 -0.394 -6.291 1.00 0.00 C ATOM 789 OE1 GLN A 49 5.136 0.730 -6.101 1.00 0.00 O ATOM 790 NE2 GLN A 49 5.095 -1.114 -7.293 1.00 0.00 N ATOM 0 H GLN A 49 6.659 -0.923 -4.057 1.00 0.00 H new ATOM 0 HA GLN A 49 4.222 0.444 -3.400 1.00 0.00 H new ATOM 0 HB2 GLN A 49 5.083 -2.230 -4.441 1.00 0.00 H new ATOM 0 HB3 GLN A 49 3.546 -2.202 -3.598 1.00 0.00 H new ATOM 0 HG2 GLN A 49 3.008 -1.708 -5.890 1.00 0.00 H new ATOM 0 HG3 GLN A 49 2.914 -0.167 -5.061 1.00 0.00 H new ATOM 0 HE21 GLN A 49 4.710 -2.045 -7.451 1.00 0.00 H new ATOM 0 HE22 GLN A 49 5.811 -0.746 -7.919 1.00 0.00 H new ATOM 799 N VAL A 50 3.367 -0.883 -1.289 1.00 0.00 N ATOM 800 CA VAL A 50 3.088 -1.265 0.095 1.00 0.00 C ATOM 801 C VAL A 50 1.681 -1.845 0.230 1.00 0.00 C ATOM 802 O VAL A 50 0.690 -1.115 0.205 1.00 0.00 O ATOM 803 CB VAL A 50 3.224 -0.043 1.017 1.00 0.00 C ATOM 804 CG1 VAL A 50 2.888 -0.420 2.467 1.00 0.00 C ATOM 805 CG2 VAL A 50 4.661 0.472 0.962 1.00 0.00 C ATOM 0 H VAL A 50 2.547 -0.618 -1.834 1.00 0.00 H new ATOM 0 HA VAL A 50 3.811 -2.027 0.386 1.00 0.00 H new ATOM 0 HB VAL A 50 2.531 0.727 0.679 1.00 0.00 H new ATOM 0 HG11 VAL A 50 2.990 0.458 3.104 1.00 0.00 H new ATOM 0 HG12 VAL A 50 1.864 -0.789 2.519 1.00 0.00 H new ATOM 0 HG13 VAL A 50 3.571 -1.197 2.809 1.00 0.00 H new ATOM 0 HG21 VAL A 50 4.762 1.339 1.615 1.00 0.00 H new ATOM 0 HG22 VAL A 50 5.342 -0.313 1.293 1.00 0.00 H new ATOM 0 HG23 VAL A 50 4.906 0.757 -0.061 1.00 0.00 H new ATOM 815 N CYS A 51 1.611 -3.159 0.413 1.00 0.00 N ATOM 816 CA CYS A 51 0.323 -3.821 0.592 1.00 0.00 C ATOM 817 C CYS A 51 -0.249 -3.428 1.949 1.00 0.00 C ATOM 818 O CYS A 51 0.230 -3.879 2.990 1.00 0.00 O ATOM 819 CB CYS A 51 0.488 -5.342 0.538 1.00 0.00 C ATOM 820 SG CYS A 51 0.981 -5.844 -1.129 1.00 0.00 S ATOM 0 H CYS A 51 2.419 -3.781 0.441 1.00 0.00 H new ATOM 0 HA CYS A 51 -0.349 -3.513 -0.209 1.00 0.00 H new ATOM 0 HB2 CYS A 51 1.238 -5.662 1.261 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -0.448 -5.829 0.813 1.00 0.00 H new ATOM 825 N ALA A 52 -1.265 -2.569 1.936 1.00 0.00 N ATOM 826 CA ALA A 52 -1.867 -2.112 3.187 1.00 0.00 C ATOM 827 C ALA A 52 -3.340 -2.493 3.260 1.00 0.00 C ATOM 828 O ALA A 52 -4.079 -2.372 2.282 1.00 0.00 O ATOM 829 CB ALA A 52 -1.744 -0.593 3.311 1.00 0.00 C ATOM 0 H ALA A 52 -1.683 -2.181 1.090 1.00 0.00 H new ATOM 0 HA ALA A 52 -1.333 -2.596 4.005 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -2.197 -0.267 4.247 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.691 -0.311 3.299 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.257 -0.117 2.475 1.00 0.00 H new ATOM 835 N ASP A 53 -3.760 -2.943 4.439 1.00 0.00 N ATOM 836 CA ASP A 53 -5.152 -3.328 4.645 1.00 0.00 C ATOM 837 C ASP A 53 -5.973 -2.104 5.038 1.00 0.00 C ATOM 838 O ASP A 53 -5.638 -1.397 5.988 1.00 0.00 O ATOM 839 CB ASP A 53 -5.268 -4.377 5.754 1.00 0.00 C ATOM 840 CG ASP A 53 -4.316 -5.534 5.469 1.00 0.00 C ATOM 841 OD1 ASP A 53 -3.177 -5.456 5.898 1.00 0.00 O ATOM 842 OD2 ASP A 53 -4.742 -6.481 4.829 1.00 0.00 O ATOM 0 H ASP A 53 -3.163 -3.049 5.259 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.529 -3.750 3.713 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -5.031 -3.928 6.719 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.293 -4.743 5.816 1.00 0.00 H new ATOM 847 N LYS A 54 -7.050 -1.861 4.298 1.00 0.00 N ATOM 848 CA LYS A 54 -7.913 -0.713 4.580 1.00 0.00 C ATOM 849 C LYS A 54 -8.449 -0.771 6.011 1.00 0.00 C ATOM 850 O LYS A 54 -8.757 0.256 6.614 1.00 0.00 O ATOM 851 CB LYS A 54 -9.093 -0.679 3.607 1.00 0.00 C ATOM 852 CG LYS A 54 -9.837 -2.015 3.660 1.00 0.00 C ATOM 853 CD LYS A 54 -11.211 -1.861 3.006 1.00 0.00 C ATOM 854 CE LYS A 54 -12.147 -2.957 3.518 1.00 0.00 C ATOM 855 NZ LYS A 54 -11.545 -4.292 3.243 1.00 0.00 N ATOM 0 H LYS A 54 -7.346 -2.434 3.508 1.00 0.00 H new ATOM 0 HA LYS A 54 -7.313 0.189 4.459 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -9.769 0.136 3.866 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -8.738 -0.488 2.594 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -9.262 -2.784 3.145 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -9.949 -2.340 4.694 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -11.625 -0.879 3.233 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -11.118 -1.925 1.922 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -12.316 -2.836 4.588 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -13.119 -2.877 3.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -12.278 -5.026 3.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -11.143 -4.301 2.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -10.792 -4.483 3.935 1.00 0.00 H new ATOM 869 N SER A 55 -8.551 -1.987 6.551 1.00 0.00 N ATOM 870 CA SER A 55 -9.045 -2.167 7.914 1.00 0.00 C ATOM 871 C SER A 55 -8.171 -1.408 8.914 1.00 0.00 C ATOM 872 O SER A 55 -8.634 -1.010 9.984 1.00 0.00 O ATOM 873 CB SER A 55 -9.053 -3.651 8.286 1.00 0.00 C ATOM 874 OG SER A 55 -8.020 -4.318 7.573 1.00 0.00 O ATOM 0 H SER A 55 -8.301 -2.851 6.071 1.00 0.00 H new ATOM 0 HA SER A 55 -10.061 -1.773 7.955 1.00 0.00 H new ATOM 0 HB2 SER A 55 -8.905 -3.770 9.359 1.00 0.00 H new ATOM 0 HB3 SER A 55 -10.020 -4.093 8.046 1.00 0.00 H new ATOM 0 HG SER A 55 -8.020 -5.269 7.810 1.00 0.00 H new ATOM 880 N LYS A 56 -6.902 -1.209 8.555 1.00 0.00 N ATOM 881 CA LYS A 56 -5.973 -0.493 9.428 1.00 0.00 C ATOM 882 C LYS A 56 -6.488 0.913 9.724 1.00 0.00 C ATOM 883 O LYS A 56 -7.576 1.292 9.292 1.00 0.00 O ATOM 884 CB LYS A 56 -4.593 -0.390 8.772 1.00 0.00 C ATOM 885 CG LYS A 56 -3.788 -1.655 9.075 1.00 0.00 C ATOM 886 CD LYS A 56 -3.202 -1.562 10.484 1.00 0.00 C ATOM 887 CE LYS A 56 -2.139 -2.648 10.668 1.00 0.00 C ATOM 888 NZ LYS A 56 -1.859 -2.826 12.121 1.00 0.00 N ATOM 0 H LYS A 56 -6.498 -1.530 7.675 1.00 0.00 H new ATOM 0 HA LYS A 56 -5.893 -1.052 10.360 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -4.699 -0.263 7.695 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -4.066 0.488 9.146 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -4.427 -2.534 8.993 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -2.988 -1.773 8.344 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -2.762 -0.577 10.642 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -3.991 -1.681 11.226 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -2.484 -3.587 10.235 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -1.226 -2.371 10.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -1.137 -3.564 12.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -1.513 -1.930 12.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -2.732 -3.109 12.611 1.00 0.00 H new ATOM 902 N ASP A 57 -5.698 1.678 10.470 1.00 0.00 N ATOM 903 CA ASP A 57 -6.090 3.040 10.823 1.00 0.00 C ATOM 904 C ASP A 57 -5.222 4.061 10.096 1.00 0.00 C ATOM 905 O ASP A 57 -5.711 5.089 9.630 1.00 0.00 O ATOM 906 CB ASP A 57 -5.964 3.260 12.331 1.00 0.00 C ATOM 907 CG ASP A 57 -4.553 2.897 12.782 1.00 0.00 C ATOM 908 OD1 ASP A 57 -4.215 1.728 12.715 1.00 0.00 O ATOM 909 OD2 ASP A 57 -3.833 3.795 13.187 1.00 0.00 O ATOM 0 H ASP A 57 -4.793 1.384 10.839 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.129 3.174 10.521 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -6.180 4.300 12.577 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -6.695 2.649 12.861 1.00 0.00 H new ATOM 914 N TRP A 58 -3.927 3.773 10.006 1.00 0.00 N ATOM 915 CA TRP A 58 -3.011 4.689 9.334 1.00 0.00 C ATOM 916 C TRP A 58 -3.217 4.643 7.822 1.00 0.00 C ATOM 917 O TRP A 58 -3.005 5.636 7.124 1.00 0.00 O ATOM 918 CB TRP A 58 -1.553 4.360 9.669 1.00 0.00 C ATOM 919 CG TRP A 58 -1.209 2.960 9.262 1.00 0.00 C ATOM 920 CD1 TRP A 58 -1.347 1.865 10.045 1.00 0.00 C ATOM 921 CD2 TRP A 58 -0.648 2.492 8.003 1.00 0.00 C ATOM 922 NE1 TRP A 58 -0.901 0.757 9.345 1.00 0.00 N ATOM 923 CE2 TRP A 58 -0.462 1.092 8.079 1.00 0.00 C ATOM 924 CE3 TRP A 58 -0.286 3.143 6.812 1.00 0.00 C ATOM 925 CZ2 TRP A 58 0.068 0.365 7.008 1.00 0.00 C ATOM 926 CZ3 TRP A 58 0.247 2.419 5.735 1.00 0.00 C ATOM 927 CH2 TRP A 58 0.424 1.033 5.834 1.00 0.00 C ATOM 0 H TRP A 58 -3.494 2.929 10.382 1.00 0.00 H new ATOM 0 HA TRP A 58 -3.229 5.695 9.693 1.00 0.00 H new ATOM 0 HB2 TRP A 58 -0.892 5.062 9.161 1.00 0.00 H new ATOM 0 HB3 TRP A 58 -1.386 4.482 10.739 1.00 0.00 H new ATOM 0 HD1 TRP A 58 -1.740 1.857 11.051 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -0.897 -0.192 9.719 1.00 0.00 H new ATOM 0 HE3 TRP A 58 -0.419 4.211 6.725 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 0.201 -0.704 7.088 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 0.522 2.933 4.826 1.00 0.00 H new ATOM 0 HH2 TRP A 58 0.836 0.481 5.002 1.00 0.00 H new ATOM 938 N VAL A 59 -3.645 3.488 7.324 1.00 0.00 N ATOM 939 CA VAL A 59 -3.889 3.339 5.893 1.00 0.00 C ATOM 940 C VAL A 59 -5.116 4.151 5.491 1.00 0.00 C ATOM 941 O VAL A 59 -5.182 4.699 4.390 1.00 0.00 O ATOM 942 CB VAL A 59 -4.109 1.868 5.537 1.00 0.00 C ATOM 943 CG1 VAL A 59 -4.227 1.713 4.019 1.00 0.00 C ATOM 944 CG2 VAL A 59 -2.919 1.050 6.038 1.00 0.00 C ATOM 0 H VAL A 59 -3.828 2.653 7.880 1.00 0.00 H new ATOM 0 HA VAL A 59 -3.016 3.705 5.352 1.00 0.00 H new ATOM 0 HB VAL A 59 -5.027 1.514 6.006 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.384 0.663 3.772 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -5.071 2.301 3.658 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.311 2.065 3.545 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -3.068 -0.000 5.788 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -2.005 1.409 5.565 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.833 1.157 7.119 1.00 0.00 H new ATOM 954 N LYS A 60 -6.081 4.233 6.404 1.00 0.00 N ATOM 955 CA LYS A 60 -7.297 4.995 6.141 1.00 0.00 C ATOM 956 C LYS A 60 -6.962 6.478 6.035 1.00 0.00 C ATOM 957 O LYS A 60 -7.476 7.192 5.171 1.00 0.00 O ATOM 958 CB LYS A 60 -8.312 4.790 7.267 1.00 0.00 C ATOM 959 CG LYS A 60 -9.716 5.125 6.758 1.00 0.00 C ATOM 960 CD LYS A 60 -10.745 4.783 7.836 1.00 0.00 C ATOM 961 CE LYS A 60 -12.042 4.315 7.172 1.00 0.00 C ATOM 962 NZ LYS A 60 -12.606 5.420 6.347 1.00 0.00 N ATOM 0 H LYS A 60 -6.046 3.787 7.321 1.00 0.00 H new ATOM 0 HA LYS A 60 -7.729 4.644 5.204 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -8.278 3.759 7.618 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -8.061 5.425 8.117 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -9.779 6.183 6.503 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -9.928 4.564 5.847 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -10.357 4.003 8.490 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -10.938 5.656 8.460 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -11.849 3.443 6.547 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -12.762 4.010 7.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -13.571 5.173 6.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -12.631 6.295 6.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -12.010 5.565 5.507 1.00 0.00 H new ATOM 976 N LYS A 61 -6.078 6.931 6.923 1.00 0.00 N ATOM 977 CA LYS A 61 -5.659 8.332 6.926 1.00 0.00 C ATOM 978 C LYS A 61 -5.035 8.697 5.584 1.00 0.00 C ATOM 979 O LYS A 61 -5.213 9.807 5.081 1.00 0.00 O ATOM 980 CB LYS A 61 -4.640 8.588 8.038 1.00 0.00 C ATOM 981 CG LYS A 61 -4.675 10.066 8.431 1.00 0.00 C ATOM 982 CD LYS A 61 -4.081 10.236 9.832 1.00 0.00 C ATOM 983 CE LYS A 61 -5.196 10.134 10.875 1.00 0.00 C ATOM 984 NZ LYS A 61 -5.297 8.727 11.357 1.00 0.00 N ATOM 0 H LYS A 61 -5.642 6.355 7.643 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.541 8.948 7.100 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -4.866 7.965 8.903 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -3.641 8.314 7.700 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -4.111 10.658 7.711 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -5.701 10.434 8.412 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -3.327 9.470 10.014 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -3.581 11.201 9.912 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -4.989 10.802 11.711 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -6.145 10.450 10.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -5.649 8.720 12.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -5.954 8.198 10.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -4.358 8.280 11.324 1.00 0.00 H new ATOM 998 N LEU A 62 -4.315 7.741 4.999 1.00 0.00 N ATOM 999 CA LEU A 62 -3.686 7.969 3.702 1.00 0.00 C ATOM 1000 C LEU A 62 -4.754 8.216 2.651 1.00 0.00 C ATOM 1001 O LEU A 62 -4.659 9.140 1.848 1.00 0.00 O ATOM 1002 CB LEU A 62 -2.866 6.759 3.267 1.00 0.00 C ATOM 1003 CG LEU A 62 -1.734 6.349 4.203 1.00 0.00 C ATOM 1004 CD1 LEU A 62 -1.364 4.893 3.923 1.00 0.00 C ATOM 1005 CD2 LEU A 62 -0.519 7.241 3.946 1.00 0.00 C ATOM 0 H LEU A 62 -4.155 6.815 5.396 1.00 0.00 H new ATOM 0 HA LEU A 62 -3.030 8.834 3.799 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.540 5.911 3.151 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -2.442 6.966 2.285 1.00 0.00 H new ATOM 0 HG LEU A 62 -2.051 6.457 5.240 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.555 4.589 4.587 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -2.233 4.257 4.095 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -1.040 4.793 2.887 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.293 6.951 4.613 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -0.196 7.127 2.911 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -0.786 8.282 4.130 1.00 0.00 H new ATOM 1017 N MET A 63 -5.781 7.368 2.672 1.00 0.00 N ATOM 1018 CA MET A 63 -6.891 7.477 1.724 1.00 0.00 C ATOM 1019 C MET A 63 -7.406 8.915 1.647 1.00 0.00 C ATOM 1020 O MET A 63 -7.691 9.433 0.567 1.00 0.00 O ATOM 1021 CB MET A 63 -8.033 6.547 2.156 1.00 0.00 C ATOM 1022 CG MET A 63 -8.101 5.347 1.213 1.00 0.00 C ATOM 1023 SD MET A 63 -7.062 4.005 1.834 1.00 0.00 S ATOM 1024 CE MET A 63 -6.838 3.173 0.242 1.00 0.00 C ATOM 0 H MET A 63 -5.868 6.598 3.335 1.00 0.00 H new ATOM 0 HA MET A 63 -6.529 7.185 0.738 1.00 0.00 H new ATOM 0 HB2 MET A 63 -7.873 6.209 3.180 1.00 0.00 H new ATOM 0 HB3 MET A 63 -8.980 7.087 2.143 1.00 0.00 H new ATOM 0 HG2 MET A 63 -9.132 5.006 1.121 1.00 0.00 H new ATOM 0 HG3 MET A 63 -7.772 5.640 0.216 1.00 0.00 H new ATOM 0 HE1 MET A 63 -6.535 2.140 0.411 1.00 0.00 H new ATOM 0 HE2 MET A 63 -7.776 3.190 -0.312 1.00 0.00 H new ATOM 0 HE3 MET A 63 -6.068 3.688 -0.332 1.00 0.00 H new ATOM 1034 N GLN A 64 -7.501 9.554 2.806 1.00 0.00 N ATOM 1035 CA GLN A 64 -7.960 10.939 2.860 1.00 0.00 C ATOM 1036 C GLN A 64 -6.848 11.885 2.404 1.00 0.00 C ATOM 1037 O GLN A 64 -7.109 12.977 1.901 1.00 0.00 O ATOM 1038 CB GLN A 64 -8.378 11.310 4.285 1.00 0.00 C ATOM 1039 CG GLN A 64 -9.539 12.306 4.234 1.00 0.00 C ATOM 1040 CD GLN A 64 -10.862 11.554 4.336 1.00 0.00 C ATOM 1041 OE1 GLN A 64 -11.345 11.279 5.435 1.00 0.00 O ATOM 1042 NE2 GLN A 64 -11.484 11.202 3.244 1.00 0.00 N ATOM 0 H GLN A 64 -7.270 9.144 3.711 1.00 0.00 H new ATOM 0 HA GLN A 64 -8.818 11.037 2.195 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -8.676 10.416 4.832 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -7.535 11.746 4.821 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -9.453 13.023 5.050 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -9.503 12.875 3.305 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -11.084 11.430 2.334 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -12.370 10.699 3.301 1.00 0.00 H new ATOM 1051 N GLN A 65 -5.600 11.454 2.596 1.00 0.00 N ATOM 1052 CA GLN A 65 -4.446 12.264 2.215 1.00 0.00 C ATOM 1053 C GLN A 65 -4.196 12.206 0.708 1.00 0.00 C ATOM 1054 O GLN A 65 -4.132 13.237 0.038 1.00 0.00 O ATOM 1055 CB GLN A 65 -3.198 11.764 2.944 1.00 0.00 C ATOM 1056 CG GLN A 65 -3.084 12.455 4.309 1.00 0.00 C ATOM 1057 CD GLN A 65 -2.007 13.535 4.256 1.00 0.00 C ATOM 1058 OE1 GLN A 65 -1.999 14.367 3.350 1.00 0.00 O ATOM 1059 NE2 GLN A 65 -1.088 13.570 5.182 1.00 0.00 N ATOM 0 H GLN A 65 -5.365 10.552 3.011 1.00 0.00 H new ATOM 0 HA GLN A 65 -4.659 13.296 2.494 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.251 10.683 3.076 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -2.310 11.969 2.347 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -4.042 12.897 4.584 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -2.839 11.722 5.078 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -1.095 12.880 5.933 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -0.363 14.287 5.154 1.00 0.00 H new ATOM 1068 N LEU A 66 -4.049 10.993 0.188 1.00 0.00 N ATOM 1069 CA LEU A 66 -3.798 10.807 -1.237 1.00 0.00 C ATOM 1070 C LEU A 66 -5.104 10.481 -1.960 1.00 0.00 C ATOM 1071 O LEU A 66 -6.004 9.881 -1.373 1.00 0.00 O ATOM 1072 CB LEU A 66 -2.808 9.661 -1.461 1.00 0.00 C ATOM 1073 CG LEU A 66 -1.686 9.556 -0.424 1.00 0.00 C ATOM 1074 CD1 LEU A 66 -0.932 8.239 -0.618 1.00 0.00 C ATOM 1075 CD2 LEU A 66 -0.718 10.731 -0.597 1.00 0.00 C ATOM 0 H LEU A 66 -4.099 10.129 0.727 1.00 0.00 H new ATOM 0 HA LEU A 66 -3.377 11.731 -1.633 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.361 8.722 -1.471 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -2.359 9.777 -2.448 1.00 0.00 H new ATOM 0 HG LEU A 66 -2.114 9.584 0.578 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -0.134 8.165 0.120 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -1.621 7.404 -0.493 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -0.504 8.209 -1.620 1.00 0.00 H new ATOM 0 HD21 LEU A 66 0.081 10.656 0.141 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -0.290 10.705 -1.599 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -1.255 11.669 -0.456 1.00 0.00 H new ATOM 1087 N PRO A 67 -5.229 10.852 -3.242 1.00 0.00 N ATOM 1088 CA PRO A 67 -6.450 10.559 -4.004 1.00 0.00 C ATOM 1089 C PRO A 67 -6.504 9.087 -4.417 1.00 0.00 C ATOM 1090 O PRO A 67 -7.123 8.272 -3.734 1.00 0.00 O ATOM 1091 CB PRO A 67 -6.333 11.501 -5.200 1.00 0.00 C ATOM 1092 CG PRO A 67 -4.853 11.826 -5.363 1.00 0.00 C ATOM 1093 CD PRO A 67 -4.181 11.569 -4.010 1.00 0.00 C ATOM 0 HA PRO A 67 -7.370 10.713 -3.440 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -6.727 11.032 -6.101 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -6.912 12.409 -5.034 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -4.406 11.205 -6.139 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -4.718 12.864 -5.669 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.278 10.968 -4.117 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -3.889 12.499 -3.522 1.00 0.00 H new ATOM 1101 N VAL A 68 -5.829 8.742 -5.518 1.00 0.00 N ATOM 1102 CA VAL A 68 -5.792 7.356 -5.983 1.00 0.00 C ATOM 1103 C VAL A 68 -4.994 7.266 -7.290 1.00 0.00 C ATOM 1104 O VAL A 68 -4.634 8.281 -7.886 1.00 0.00 O ATOM 1105 CB VAL A 68 -7.240 6.781 -6.134 1.00 0.00 C ATOM 1106 CG1 VAL A 68 -7.711 6.713 -7.597 1.00 0.00 C ATOM 1107 CG2 VAL A 68 -7.281 5.377 -5.525 1.00 0.00 C ATOM 0 H VAL A 68 -5.306 9.398 -6.098 1.00 0.00 H new ATOM 0 HA VAL A 68 -5.285 6.741 -5.240 1.00 0.00 H new ATOM 0 HB VAL A 68 -7.916 7.459 -5.613 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -8.721 6.306 -7.635 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -7.706 7.714 -8.028 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -7.039 6.070 -8.166 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -8.286 4.966 -5.625 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -6.573 4.733 -6.047 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -7.014 5.430 -4.470 1.00 0.00 H new ATOM 1117 N THR A 69 -4.724 6.038 -7.723 1.00 0.00 N ATOM 1118 CA THR A 69 -3.971 5.827 -8.957 1.00 0.00 C ATOM 1119 C THR A 69 -4.868 6.043 -10.172 1.00 0.00 C ATOM 1120 O THR A 69 -4.576 6.866 -11.039 1.00 0.00 O ATOM 1121 CB THR A 69 -3.404 4.407 -9.002 1.00 0.00 C ATOM 1122 OG1 THR A 69 -4.269 3.533 -8.291 1.00 0.00 O ATOM 1123 CG2 THR A 69 -2.016 4.390 -8.360 1.00 0.00 C ATOM 0 H THR A 69 -5.011 5.183 -7.246 1.00 0.00 H new ATOM 0 HA THR A 69 -3.151 6.545 -8.978 1.00 0.00 H new ATOM 0 HB THR A 69 -3.325 4.078 -10.038 1.00 0.00 H new ATOM 0 HG1 THR A 69 -4.162 3.679 -7.328 1.00 0.00 H new ATOM 0 HG21 THR A 69 -1.613 3.378 -8.392 1.00 0.00 H new ATOM 0 HG22 THR A 69 -1.354 5.062 -8.906 1.00 0.00 H new ATOM 0 HG23 THR A 69 -2.091 4.718 -7.323 1.00 0.00 H new