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= -2.99 K(o=-2.3,f=-5.1!) USER MOD Set 1.2: A 65 GLN : amide:sc= 0.712 K(o=-2.3,f=-5.7) USER MOD Single : A 15 TYR OH : rot -48:sc= -0.963 USER MOD Single : A 16 GLN :FLIP amide:sc= -1.01 F(o=-2.3,f=-1) 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= -0.0612 USER MOD Single : A 29 TYR OH : rot 180:sc= -0.364 USER MOD Single : A 31 THR OG1 : rot 120:sc= -0.7 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.0465 K(o=-0.046,f=-0.57) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -122:sc=-0.00584 (180deg=-0.43) USER MOD Single : A 44 THR OG1 : rot -20:sc= -3.45 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc=-0.000375 X(o=-0.00037,f=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.083) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 MET CE :methyl -148:sc= -5.54! (180deg=-7.35!) USER MOD Single : A 64 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 163 N CYS A 11 -2.719 -10.717 -6.045 1.00 0.00 N ATOM 164 CA CYS A 11 -2.983 -10.078 -4.759 1.00 0.00 C ATOM 165 C CYS A 11 -1.691 -9.920 -3.964 1.00 0.00 C ATOM 166 O CYS A 11 -0.609 -10.269 -4.435 1.00 0.00 O ATOM 167 CB CYS A 11 -3.977 -10.907 -3.945 1.00 0.00 C ATOM 168 SG CYS A 11 -5.660 -10.519 -4.481 1.00 0.00 S ATOM 0 HA CYS A 11 -3.408 -9.093 -4.953 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.777 -11.970 -4.079 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.863 -10.692 -2.882 1.00 0.00 H new ATOM 173 N CYS A 12 -1.818 -9.384 -2.754 1.00 0.00 N ATOM 174 CA CYS A 12 -0.654 -9.174 -1.898 1.00 0.00 C ATOM 175 C CYS A 12 -0.443 -10.364 -0.967 1.00 0.00 C ATOM 176 O CYS A 12 0.685 -10.680 -0.590 1.00 0.00 O ATOM 177 CB CYS A 12 -0.836 -7.912 -1.054 1.00 0.00 C ATOM 178 SG CYS A 12 -0.373 -6.462 -2.031 1.00 0.00 S ATOM 0 H CYS A 12 -2.706 -9.090 -2.347 1.00 0.00 H new ATOM 0 HA CYS A 12 0.218 -9.064 -2.543 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.872 -7.827 -0.726 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.221 -7.970 -0.156 1.00 0.00 H new ATOM 183 N LEU A 13 -1.542 -11.016 -0.592 1.00 0.00 N ATOM 184 CA LEU A 13 -1.467 -12.169 0.309 1.00 0.00 C ATOM 185 C LEU A 13 -0.876 -11.772 1.666 1.00 0.00 C ATOM 186 O LEU A 13 -0.416 -12.623 2.427 1.00 0.00 O ATOM 187 CB LEU A 13 -0.597 -13.264 -0.306 1.00 0.00 C ATOM 188 CG LEU A 13 -1.043 -14.697 -0.003 1.00 0.00 C ATOM 189 CD1 LEU A 13 -2.468 -14.908 -0.515 1.00 0.00 C ATOM 190 CD2 LEU A 13 -0.100 -15.680 -0.701 1.00 0.00 C ATOM 0 H LEU A 13 -2.485 -10.771 -0.893 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.482 -12.539 0.457 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.579 -13.127 -1.387 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.426 -13.136 0.049 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.016 -14.866 1.073 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.785 -15.928 -0.299 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.140 -14.207 -0.020 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.497 -14.739 -1.592 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.415 -16.701 -0.487 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.128 -15.510 -1.777 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.916 -15.530 -0.337 1.00 0.00 H new ATOM 202 N GLY A 14 -0.892 -10.474 1.959 1.00 0.00 N ATOM 203 CA GLY A 14 -0.355 -9.975 3.222 1.00 0.00 C ATOM 204 C GLY A 14 -0.522 -8.462 3.305 1.00 0.00 C ATOM 205 O GLY A 14 -1.279 -7.867 2.538 1.00 0.00 O ATOM 0 H GLY A 14 -1.268 -9.753 1.344 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.869 -10.451 4.057 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.700 -10.237 3.306 1.00 0.00 H new ATOM 209 N TYR A 15 0.193 -7.842 4.239 1.00 0.00 N ATOM 210 CA TYR A 15 0.109 -6.392 4.402 1.00 0.00 C ATOM 211 C TYR A 15 1.385 -5.843 5.030 1.00 0.00 C ATOM 212 O TYR A 15 2.245 -6.594 5.490 1.00 0.00 O ATOM 213 CB TYR A 15 -1.083 -6.020 5.286 1.00 0.00 C ATOM 214 CG TYR A 15 -2.363 -6.375 4.571 1.00 0.00 C ATOM 215 CD1 TYR A 15 -2.720 -5.698 3.400 1.00 0.00 C ATOM 216 CD2 TYR A 15 -3.192 -7.384 5.077 1.00 0.00 C ATOM 217 CE1 TYR A 15 -3.906 -6.027 2.734 1.00 0.00 C ATOM 218 CE2 TYR A 15 -4.379 -7.714 4.411 1.00 0.00 C ATOM 219 CZ TYR A 15 -4.735 -7.035 3.239 1.00 0.00 C ATOM 220 OH TYR A 15 -5.904 -7.361 2.583 1.00 0.00 O ATOM 0 H TYR A 15 0.828 -8.310 4.886 1.00 0.00 H new ATOM 0 HA TYR A 15 -0.021 -5.954 3.412 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -1.025 -6.550 6.237 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -1.063 -4.954 5.513 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -2.080 -4.921 3.010 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -2.916 -7.907 5.980 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -4.181 -5.503 1.831 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -5.019 -8.491 4.801 1.00 0.00 H new ATOM 0 HH TYR A 15 -6.397 -6.542 2.367 1.00 0.00 H new ATOM 230 N GLN A 16 1.493 -4.518 5.038 1.00 0.00 N ATOM 231 CA GLN A 16 2.666 -3.857 5.605 1.00 0.00 C ATOM 232 C GLN A 16 2.810 -4.190 7.084 1.00 0.00 C ATOM 233 O GLN A 16 3.876 -4.612 7.534 1.00 0.00 O ATOM 234 CB GLN A 16 2.554 -2.329 5.445 1.00 0.00 C ATOM 235 CG GLN A 16 3.806 -1.618 5.999 1.00 0.00 C ATOM 236 CD GLN A 16 5.078 -2.220 5.401 1.00 0.00 C ATOM 237 OE1 GLN A 16 5.664 -1.622 4.404 1.00 0.00 O flip ATOM 238 NE2 GLN A 16 5.551 -3.263 5.856 1.00 0.00 N flip ATOM 0 H GLN A 16 0.789 -3.884 4.661 1.00 0.00 H new ATOM 0 HA GLN A 16 3.543 -4.217 5.067 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.427 -2.079 4.392 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.667 -1.970 5.967 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.758 -0.554 5.768 1.00 0.00 H new ATOM 0 HG3 GLN A 16 3.831 -1.708 7.085 1.00 0.00 H new ATOM 0 HE21 GLN A 16 5.093 -3.733 6.637 1.00 0.00 H new ATOM 0 HE22 GLN A 16 6.401 -3.657 5.452 1.00 0.00 H new ATOM 247 N LYS A 17 1.725 -3.965 7.832 1.00 0.00 N ATOM 248 CA LYS A 17 1.685 -4.204 9.289 1.00 0.00 C ATOM 249 C LYS A 17 2.172 -2.969 10.049 1.00 0.00 C ATOM 250 O LYS A 17 1.577 -2.571 11.051 1.00 0.00 O ATOM 251 CB LYS A 17 2.522 -5.422 9.718 1.00 0.00 C ATOM 252 CG LYS A 17 2.237 -6.597 8.778 1.00 0.00 C ATOM 253 CD LYS A 17 2.306 -7.908 9.564 1.00 0.00 C ATOM 254 CE LYS A 17 1.805 -9.057 8.686 1.00 0.00 C ATOM 255 NZ LYS A 17 2.368 -10.343 9.184 1.00 0.00 N ATOM 0 H LYS A 17 0.847 -3.612 7.450 1.00 0.00 H new ATOM 0 HA LYS A 17 0.644 -4.412 9.536 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.583 -5.173 9.695 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.282 -5.698 10.745 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.252 -6.484 8.325 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.962 -6.610 7.964 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.331 -8.100 9.883 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.700 -7.835 10.467 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.716 -9.094 8.703 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.103 -8.894 7.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.028 -11.125 8.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.407 -10.305 9.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.063 -10.498 10.166 1.00 0.00 H new ATOM 269 N ARG A 18 3.251 -2.359 9.561 1.00 0.00 N ATOM 270 CA ARG A 18 3.792 -1.165 10.202 1.00 0.00 C ATOM 271 C ARG A 18 3.317 0.091 9.461 1.00 0.00 C ATOM 272 O ARG A 18 3.135 0.059 8.244 1.00 0.00 O ATOM 273 CB ARG A 18 5.321 -1.199 10.198 1.00 0.00 C ATOM 274 CG ARG A 18 5.824 -1.409 8.768 1.00 0.00 C ATOM 275 CD ARG A 18 7.313 -1.072 8.694 1.00 0.00 C ATOM 276 NE ARG A 18 8.074 -1.879 9.651 1.00 0.00 N ATOM 277 CZ ARG A 18 8.320 -3.181 9.449 1.00 0.00 C ATOM 278 NH1 ARG A 18 7.886 -3.796 8.375 1.00 0.00 N ATOM 279 NH2 ARG A 18 9.003 -3.849 10.338 1.00 0.00 N ATOM 0 H ARG A 18 3.762 -2.668 8.734 1.00 0.00 H new ATOM 0 HA ARG A 18 3.436 -1.141 11.232 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.717 -0.267 10.601 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.679 -2.002 10.842 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.659 -2.442 8.462 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.263 -0.778 8.078 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.682 -1.252 7.684 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.462 -0.013 8.904 1.00 0.00 H new ATOM 0 HE ARG A 18 8.428 -1.436 10.499 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.351 -3.283 7.675 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.084 -4.787 8.240 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.344 -3.380 11.177 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.196 -4.840 10.194 1.00 0.00 H new ATOM 293 N PRO A 19 3.102 1.210 10.174 1.00 0.00 N ATOM 294 CA PRO A 19 2.640 2.458 9.539 1.00 0.00 C ATOM 295 C PRO A 19 3.775 3.275 8.925 1.00 0.00 C ATOM 296 O PRO A 19 4.834 3.445 9.526 1.00 0.00 O ATOM 297 CB PRO A 19 2.011 3.202 10.710 1.00 0.00 C ATOM 298 CG PRO A 19 2.650 2.658 11.983 1.00 0.00 C ATOM 299 CD PRO A 19 3.300 1.314 11.638 1.00 0.00 C ATOM 0 HA PRO A 19 1.965 2.273 8.703 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.182 4.275 10.621 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.932 3.052 10.726 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.394 3.356 12.366 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.900 2.531 12.764 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.357 1.298 11.904 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.825 0.489 12.168 1.00 0.00 H new ATOM 307 N LEU A 20 3.533 3.781 7.716 1.00 0.00 N ATOM 308 CA LEU A 20 4.539 4.585 7.019 1.00 0.00 C ATOM 309 C LEU A 20 4.092 6.052 6.958 1.00 0.00 C ATOM 310 O LEU A 20 2.899 6.343 7.041 1.00 0.00 O ATOM 311 CB LEU A 20 4.765 4.075 5.584 1.00 0.00 C ATOM 312 CG LEU A 20 4.381 2.615 5.320 1.00 0.00 C ATOM 313 CD1 LEU A 20 4.834 2.216 3.914 1.00 0.00 C ATOM 314 CD2 LEU A 20 5.063 1.713 6.351 1.00 0.00 C ATOM 0 H LEU A 20 2.661 3.651 7.203 1.00 0.00 H new ATOM 0 HA LEU A 20 5.472 4.500 7.576 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.198 4.708 4.901 1.00 0.00 H new ATOM 0 HB3 LEU A 20 5.819 4.203 5.336 1.00 0.00 H new ATOM 0 HG LEU A 20 3.300 2.503 5.399 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.562 1.178 3.725 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.348 2.858 3.179 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.915 2.327 3.835 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.790 0.675 6.163 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.145 1.824 6.272 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.741 1.997 7.353 1.00 0.00 H new ATOM 326 N PRO A 21 5.037 6.995 6.802 1.00 0.00 N ATOM 327 CA PRO A 21 4.699 8.427 6.722 1.00 0.00 C ATOM 328 C PRO A 21 4.272 8.842 5.318 1.00 0.00 C ATOM 329 O PRO A 21 4.917 8.493 4.330 1.00 0.00 O ATOM 330 CB PRO A 21 6.015 9.096 7.105 1.00 0.00 C ATOM 331 CG PRO A 21 7.127 8.098 6.795 1.00 0.00 C ATOM 332 CD PRO A 21 6.487 6.709 6.698 1.00 0.00 C ATOM 0 HA PRO A 21 3.857 8.698 7.360 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.157 10.019 6.543 1.00 0.00 H new ATOM 0 HB3 PRO A 21 6.019 9.363 8.162 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.625 8.357 5.860 1.00 0.00 H new ATOM 0 HG3 PRO A 21 7.887 8.116 7.576 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.734 6.217 5.757 1.00 0.00 H new ATOM 0 HD3 PRO A 21 6.826 6.053 7.499 1.00 0.00 H new ATOM 340 N GLN A 22 3.182 9.596 5.240 1.00 0.00 N ATOM 341 CA GLN A 22 2.682 10.062 3.950 1.00 0.00 C ATOM 342 C GLN A 22 3.646 11.070 3.311 1.00 0.00 C ATOM 343 O GLN A 22 3.518 11.403 2.133 1.00 0.00 O ATOM 344 CB GLN A 22 1.316 10.728 4.126 1.00 0.00 C ATOM 345 CG GLN A 22 0.602 10.800 2.774 1.00 0.00 C ATOM 346 CD GLN A 22 0.876 12.151 2.122 1.00 0.00 C ATOM 347 OE1 GLN A 22 1.439 12.219 1.029 1.00 0.00 O ATOM 348 NE2 GLN A 22 0.505 13.243 2.734 1.00 0.00 N ATOM 0 H GLN A 22 2.632 9.896 6.045 1.00 0.00 H new ATOM 0 HA GLN A 22 2.594 9.194 3.296 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.714 10.163 4.837 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.439 11.730 4.538 1.00 0.00 H new ATOM 0 HG2 GLN A 22 0.948 9.995 2.125 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.471 10.661 2.910 1.00 0.00 H new ATOM 0 HE21 GLN A 22 0.039 13.187 3.639 1.00 0.00 H new ATOM 0 HE22 GLN A 22 0.682 14.152 2.307 1.00 0.00 H new ATOM 357 N VAL A 23 4.607 11.563 4.100 1.00 0.00 N ATOM 358 CA VAL A 23 5.574 12.539 3.603 1.00 0.00 C ATOM 359 C VAL A 23 6.303 12.022 2.361 1.00 0.00 C ATOM 360 O VAL A 23 6.662 12.790 1.469 1.00 0.00 O ATOM 361 CB VAL A 23 6.587 12.874 4.710 1.00 0.00 C ATOM 362 CG1 VAL A 23 7.388 11.623 5.091 1.00 0.00 C ATOM 363 CG2 VAL A 23 7.548 13.961 4.230 1.00 0.00 C ATOM 0 H VAL A 23 4.733 11.302 5.078 1.00 0.00 H new ATOM 0 HA VAL A 23 5.032 13.441 3.319 1.00 0.00 H new ATOM 0 HB VAL A 23 6.040 13.232 5.582 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.102 11.873 5.876 1.00 0.00 H new ATOM 0 HG12 VAL A 23 6.708 10.851 5.452 1.00 0.00 H new ATOM 0 HG13 VAL A 23 7.924 11.254 4.217 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.261 14.191 5.021 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.084 13.609 3.349 1.00 0.00 H new ATOM 0 HG23 VAL A 23 6.984 14.859 3.977 1.00 0.00 H new ATOM 373 N LEU A 24 6.507 10.715 2.313 1.00 0.00 N ATOM 374 CA LEU A 24 7.184 10.098 1.179 1.00 0.00 C ATOM 375 C LEU A 24 6.168 9.435 0.261 1.00 0.00 C ATOM 376 O LEU A 24 6.357 9.354 -0.952 1.00 0.00 O ATOM 377 CB LEU A 24 8.163 9.029 1.663 1.00 0.00 C ATOM 378 CG LEU A 24 7.519 7.860 2.420 1.00 0.00 C ATOM 379 CD1 LEU A 24 6.954 6.831 1.426 1.00 0.00 C ATOM 380 CD2 LEU A 24 8.568 7.197 3.310 1.00 0.00 C ATOM 0 H LEU A 24 6.216 10.062 3.041 1.00 0.00 H new ATOM 0 HA LEU A 24 7.723 10.878 0.641 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.701 8.633 0.802 1.00 0.00 H new ATOM 0 HB3 LEU A 24 8.902 9.500 2.311 1.00 0.00 H new ATOM 0 HG LEU A 24 6.702 8.237 3.035 1.00 0.00 H new ATOM 0 HD11 LEU A 24 6.500 6.006 1.975 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.201 7.307 0.798 1.00 0.00 H new ATOM 0 HD13 LEU A 24 7.760 6.449 0.800 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.114 6.366 3.850 1.00 0.00 H new ATOM 0 HD22 LEU A 24 9.386 6.826 2.693 1.00 0.00 H new ATOM 0 HD23 LEU A 24 8.953 7.926 4.023 1.00 0.00 H new ATOM 392 N LEU A 25 5.097 8.935 0.869 1.00 0.00 N ATOM 393 CA LEU A 25 4.055 8.246 0.114 1.00 0.00 C ATOM 394 C LEU A 25 3.450 9.154 -0.949 1.00 0.00 C ATOM 395 O LEU A 25 3.452 10.379 -0.821 1.00 0.00 O ATOM 396 CB LEU A 25 2.948 7.753 1.049 1.00 0.00 C ATOM 397 CG LEU A 25 2.308 6.414 0.664 1.00 0.00 C ATOM 398 CD1 LEU A 25 3.395 5.355 0.464 1.00 0.00 C ATOM 399 CD2 LEU A 25 1.364 5.964 1.782 1.00 0.00 C ATOM 0 H LEU A 25 4.928 8.993 1.873 1.00 0.00 H new ATOM 0 HA LEU A 25 4.520 7.392 -0.379 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.359 7.664 2.055 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.166 8.511 1.090 1.00 0.00 H new ATOM 0 HG LEU A 25 1.750 6.537 -0.265 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.933 4.406 0.191 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.070 5.672 -0.331 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.957 5.231 1.390 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.907 5.012 1.511 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.927 5.846 2.708 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.585 6.713 1.924 1.00 0.00 H new ATOM 411 N SER A 26 2.940 8.531 -2.005 1.00 0.00 N ATOM 412 CA SER A 26 2.335 9.282 -3.105 1.00 0.00 C ATOM 413 C SER A 26 0.839 8.985 -3.223 1.00 0.00 C ATOM 414 O SER A 26 0.001 9.850 -2.965 1.00 0.00 O ATOM 415 CB SER A 26 3.022 8.935 -4.429 1.00 0.00 C ATOM 416 OG SER A 26 3.144 10.113 -5.217 1.00 0.00 O ATOM 0 H SER A 26 2.932 7.518 -2.125 1.00 0.00 H new ATOM 0 HA SER A 26 2.466 10.342 -2.890 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.006 8.506 -4.240 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.444 8.183 -4.966 1.00 0.00 H new ATOM 0 HG SER A 26 3.585 9.895 -6.065 1.00 0.00 H new ATOM 422 N SER A 27 0.512 7.758 -3.625 1.00 0.00 N ATOM 423 CA SER A 27 -0.889 7.366 -3.785 1.00 0.00 C ATOM 424 C SER A 27 -1.079 5.891 -3.424 1.00 0.00 C ATOM 425 O SER A 27 -0.191 5.260 -2.851 1.00 0.00 O ATOM 426 CB SER A 27 -1.345 7.593 -5.228 1.00 0.00 C ATOM 427 OG SER A 27 -0.540 8.601 -5.826 1.00 0.00 O ATOM 0 H SER A 27 1.188 7.026 -3.844 1.00 0.00 H new ATOM 0 HA SER A 27 -1.489 7.981 -3.114 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.267 6.666 -5.796 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.393 7.891 -5.247 1.00 0.00 H new ATOM 0 HG SER A 27 -0.830 8.746 -6.751 1.00 0.00 H new ATOM 433 N TRP A 28 -2.248 5.351 -3.765 1.00 0.00 N ATOM 434 CA TRP A 28 -2.551 3.949 -3.473 1.00 0.00 C ATOM 435 C TRP A 28 -3.482 3.371 -4.532 1.00 0.00 C ATOM 436 O TRP A 28 -4.444 4.016 -4.949 1.00 0.00 O ATOM 437 CB TRP A 28 -3.228 3.810 -2.102 1.00 0.00 C ATOM 438 CG TRP A 28 -4.359 4.787 -1.992 1.00 0.00 C ATOM 439 CD1 TRP A 28 -4.234 6.071 -1.587 1.00 0.00 C ATOM 440 CD2 TRP A 28 -5.774 4.585 -2.285 1.00 0.00 C ATOM 441 NE1 TRP A 28 -5.479 6.673 -1.612 1.00 0.00 N ATOM 442 CE2 TRP A 28 -6.461 5.798 -2.036 1.00 0.00 C ATOM 443 CE3 TRP A 28 -6.523 3.480 -2.738 1.00 0.00 C ATOM 444 CZ2 TRP A 28 -7.838 5.910 -2.232 1.00 0.00 C ATOM 445 CZ3 TRP A 28 -7.909 3.593 -2.934 1.00 0.00 C ATOM 446 CH2 TRP A 28 -8.564 4.805 -2.682 1.00 0.00 C ATOM 0 H TRP A 28 -2.996 5.857 -4.240 1.00 0.00 H new ATOM 0 HA TRP A 28 -1.607 3.404 -3.471 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.600 2.794 -1.971 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -2.503 3.989 -1.308 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.312 6.549 -1.292 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.651 7.644 -1.350 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.028 2.541 -2.936 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -8.340 6.846 -2.037 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.473 2.740 -3.281 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -9.630 4.885 -2.836 1.00 0.00 H new ATOM 457 N TYR A 29 -3.197 2.140 -4.955 1.00 0.00 N ATOM 458 CA TYR A 29 -4.032 1.485 -5.959 1.00 0.00 C ATOM 459 C TYR A 29 -4.618 0.180 -5.396 1.00 0.00 C ATOM 460 O TYR A 29 -3.964 -0.504 -4.609 1.00 0.00 O ATOM 461 CB TYR A 29 -3.236 1.200 -7.246 1.00 0.00 C ATOM 462 CG TYR A 29 -2.168 0.146 -7.020 1.00 0.00 C ATOM 463 CD1 TYR A 29 -0.956 0.487 -6.406 1.00 0.00 C ATOM 464 CD2 TYR A 29 -2.391 -1.169 -7.445 1.00 0.00 C ATOM 465 CE1 TYR A 29 0.030 -0.487 -6.216 1.00 0.00 C ATOM 466 CE2 TYR A 29 -1.403 -2.143 -7.256 1.00 0.00 C ATOM 467 CZ TYR A 29 -0.192 -1.802 -6.642 1.00 0.00 C ATOM 468 OH TYR A 29 0.782 -2.761 -6.455 1.00 0.00 O ATOM 0 H TYR A 29 -2.408 1.584 -4.624 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.849 2.161 -6.210 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -3.917 0.867 -8.029 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.771 2.121 -7.598 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.783 1.502 -6.079 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.325 -1.432 -7.919 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.963 -0.224 -5.740 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.575 -3.157 -7.584 1.00 0.00 H new ATOM 0 HH TYR A 29 0.467 -3.620 -6.806 1.00 0.00 H new ATOM 478 N PRO A 30 -5.856 -0.180 -5.778 1.00 0.00 N ATOM 479 CA PRO A 30 -6.496 -1.409 -5.275 1.00 0.00 C ATOM 480 C PRO A 30 -6.042 -2.661 -6.021 1.00 0.00 C ATOM 481 O PRO A 30 -5.793 -2.630 -7.226 1.00 0.00 O ATOM 482 CB PRO A 30 -7.974 -1.135 -5.527 1.00 0.00 C ATOM 483 CG PRO A 30 -8.053 -0.106 -6.650 1.00 0.00 C ATOM 484 CD PRO A 30 -6.693 0.596 -6.725 1.00 0.00 C ATOM 0 HA PRO A 30 -6.247 -1.611 -4.233 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.494 -2.051 -5.807 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.455 -0.758 -4.625 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.288 -0.590 -7.598 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -8.847 0.615 -6.455 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.284 0.574 -7.735 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -6.764 1.644 -6.433 1.00 0.00 H new ATOM 492 N THR A 31 -5.942 -3.763 -5.285 1.00 0.00 N ATOM 493 CA THR A 31 -5.521 -5.030 -5.875 1.00 0.00 C ATOM 494 C THR A 31 -6.739 -5.909 -6.158 1.00 0.00 C ATOM 495 O THR A 31 -7.881 -5.487 -5.976 1.00 0.00 O ATOM 496 CB THR A 31 -4.561 -5.763 -4.926 1.00 0.00 C ATOM 497 OG1 THR A 31 -4.180 -7.008 -5.495 1.00 0.00 O ATOM 498 CG2 THR A 31 -5.240 -6.004 -3.572 1.00 0.00 C ATOM 0 H THR A 31 -6.145 -3.806 -4.286 1.00 0.00 H new ATOM 0 HA THR A 31 -5.005 -4.824 -6.813 1.00 0.00 H new ATOM 0 HB THR A 31 -3.675 -5.147 -4.776 1.00 0.00 H new ATOM 0 HG1 THR A 31 -3.208 -7.029 -5.615 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.551 -6.524 -2.907 1.00 0.00 H new ATOM 0 HG22 THR A 31 -5.519 -5.048 -3.130 1.00 0.00 H new ATOM 0 HG23 THR A 31 -6.133 -6.612 -3.716 1.00 0.00 H new ATOM 506 N SER A 32 -6.483 -7.136 -6.606 1.00 0.00 N ATOM 507 CA SER A 32 -7.565 -8.070 -6.914 1.00 0.00 C ATOM 508 C SER A 32 -8.436 -8.314 -5.683 1.00 0.00 C ATOM 509 O SER A 32 -7.944 -8.696 -4.622 1.00 0.00 O ATOM 510 CB SER A 32 -6.992 -9.406 -7.395 1.00 0.00 C ATOM 511 OG SER A 32 -6.884 -9.386 -8.812 1.00 0.00 O ATOM 0 H SER A 32 -5.545 -7.505 -6.763 1.00 0.00 H new ATOM 0 HA SER A 32 -8.175 -7.629 -7.702 1.00 0.00 H new ATOM 0 HB2 SER A 32 -6.014 -9.578 -6.946 1.00 0.00 H new ATOM 0 HB3 SER A 32 -7.636 -10.226 -7.079 1.00 0.00 H new ATOM 0 HG SER A 32 -6.516 -10.239 -9.124 1.00 0.00 H new ATOM 517 N GLN A 33 -9.737 -8.082 -5.839 1.00 0.00 N ATOM 518 CA GLN A 33 -10.673 -8.269 -4.739 1.00 0.00 C ATOM 519 C GLN A 33 -11.309 -9.660 -4.799 1.00 0.00 C ATOM 520 O GLN A 33 -12.522 -9.814 -4.643 1.00 0.00 O ATOM 521 CB GLN A 33 -11.770 -7.207 -4.803 1.00 0.00 C ATOM 522 CG GLN A 33 -12.443 -7.241 -6.177 1.00 0.00 C ATOM 523 CD GLN A 33 -13.791 -6.532 -6.103 1.00 0.00 C ATOM 524 OE1 GLN A 33 -14.574 -6.768 -5.182 1.00 0.00 O ATOM 525 NE2 GLN A 33 -14.111 -5.668 -7.025 1.00 0.00 N ATOM 0 H GLN A 33 -10.163 -7.767 -6.711 1.00 0.00 H new ATOM 0 HA GLN A 33 -10.124 -8.173 -3.802 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -12.508 -7.386 -4.021 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -11.345 -6.220 -4.620 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -11.806 -6.757 -6.917 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -12.580 -8.273 -6.501 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -13.463 -5.472 -7.788 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -15.010 -5.187 -6.984 1.00 0.00 H new ATOM 534 N LEU A 34 -10.477 -10.674 -5.022 1.00 0.00 N ATOM 535 CA LEU A 34 -10.972 -12.047 -5.092 1.00 0.00 C ATOM 536 C LEU A 34 -9.894 -13.029 -4.632 1.00 0.00 C ATOM 537 O LEU A 34 -9.631 -14.042 -5.283 1.00 0.00 O ATOM 538 CB LEU A 34 -11.420 -12.404 -6.520 1.00 0.00 C ATOM 539 CG LEU A 34 -10.529 -11.899 -7.667 1.00 0.00 C ATOM 540 CD1 LEU A 34 -10.684 -10.384 -7.822 1.00 0.00 C ATOM 541 CD2 LEU A 34 -9.062 -12.239 -7.383 1.00 0.00 C ATOM 0 H LEU A 34 -9.471 -10.575 -5.156 1.00 0.00 H new ATOM 0 HA LEU A 34 -11.834 -12.122 -4.429 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -11.489 -13.489 -6.594 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -12.425 -12.010 -6.670 1.00 0.00 H new ATOM 0 HG LEU A 34 -10.837 -12.388 -8.591 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -10.049 -10.035 -8.637 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -11.724 -10.146 -8.044 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -10.389 -9.891 -6.895 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -8.440 -11.877 -8.201 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -8.752 -11.763 -6.453 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -8.950 -13.319 -7.292 1.00 0.00 H new ATOM 553 N CYS A 35 -9.274 -12.716 -3.499 1.00 0.00 N ATOM 554 CA CYS A 35 -8.225 -13.574 -2.953 1.00 0.00 C ATOM 555 C CYS A 35 -8.540 -13.937 -1.504 1.00 0.00 C ATOM 556 O CYS A 35 -9.623 -13.644 -0.997 1.00 0.00 O ATOM 557 CB CYS A 35 -6.867 -12.864 -3.009 1.00 0.00 C ATOM 558 SG CYS A 35 -6.536 -12.323 -4.705 1.00 0.00 S ATOM 0 H CYS A 35 -9.476 -11.884 -2.945 1.00 0.00 H new ATOM 0 HA CYS A 35 -8.182 -14.482 -3.555 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.865 -12.007 -2.336 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.079 -13.537 -2.670 1.00 0.00 H new ATOM 563 N SER A 36 -7.582 -14.582 -0.842 1.00 0.00 N ATOM 564 CA SER A 36 -7.767 -14.986 0.551 1.00 0.00 C ATOM 565 C SER A 36 -8.022 -13.771 1.438 1.00 0.00 C ATOM 566 O SER A 36 -8.811 -13.826 2.380 1.00 0.00 O ATOM 567 CB SER A 36 -6.530 -15.725 1.063 1.00 0.00 C ATOM 568 OG SER A 36 -6.920 -16.659 2.061 1.00 0.00 O ATOM 0 H SER A 36 -6.678 -14.834 -1.242 1.00 0.00 H new ATOM 0 HA SER A 36 -8.631 -15.649 0.592 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.034 -16.240 0.241 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.812 -15.015 1.474 1.00 0.00 H new ATOM 0 HG SER A 36 -6.129 -17.136 2.390 1.00 0.00 H new ATOM 574 N LYS A 37 -7.343 -12.673 1.124 1.00 0.00 N ATOM 575 CA LYS A 37 -7.500 -11.444 1.898 1.00 0.00 C ATOM 576 C LYS A 37 -6.809 -10.271 1.193 1.00 0.00 C ATOM 577 O LYS A 37 -5.698 -9.886 1.560 1.00 0.00 O ATOM 578 CB LYS A 37 -6.907 -11.612 3.301 1.00 0.00 C ATOM 579 CG LYS A 37 -5.450 -12.072 3.194 1.00 0.00 C ATOM 580 CD LYS A 37 -5.083 -12.899 4.428 1.00 0.00 C ATOM 581 CE LYS A 37 -4.708 -11.962 5.577 1.00 0.00 C ATOM 582 NZ LYS A 37 -5.925 -11.643 6.377 1.00 0.00 N ATOM 0 H LYS A 37 -6.685 -12.607 0.348 1.00 0.00 H new ATOM 0 HA LYS A 37 -8.566 -11.234 1.982 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.962 -10.669 3.845 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -7.488 -12.340 3.867 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.311 -12.666 2.291 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.790 -11.208 3.113 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -5.923 -13.530 4.719 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -4.249 -13.563 4.199 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -3.956 -12.430 6.211 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -4.268 -11.046 5.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -6.071 -10.613 6.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -6.753 -12.104 5.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -5.801 -11.988 7.350 1.00 0.00 H new ATOM 596 N PRO A 38 -7.451 -9.686 0.167 1.00 0.00 N ATOM 597 CA PRO A 38 -6.868 -8.553 -0.574 1.00 0.00 C ATOM 598 C PRO A 38 -7.102 -7.211 0.118 1.00 0.00 C ATOM 599 O PRO A 38 -7.906 -7.104 1.044 1.00 0.00 O ATOM 600 CB PRO A 38 -7.618 -8.613 -1.898 1.00 0.00 C ATOM 601 CG PRO A 38 -8.938 -9.333 -1.635 1.00 0.00 C ATOM 602 CD PRO A 38 -8.787 -10.106 -0.321 1.00 0.00 C ATOM 0 HA PRO A 38 -5.784 -8.626 -0.664 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -7.797 -7.610 -2.285 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -7.033 -9.144 -2.648 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -9.758 -8.618 -1.567 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -9.174 -10.012 -2.454 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.574 -9.851 0.389 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -8.838 -11.183 -0.479 1.00 0.00 H new ATOM 610 N GLY A 39 -6.388 -6.190 -0.347 1.00 0.00 N ATOM 611 CA GLY A 39 -6.520 -4.853 0.226 1.00 0.00 C ATOM 612 C GLY A 39 -6.114 -3.792 -0.791 1.00 0.00 C ATOM 613 O GLY A 39 -6.638 -3.746 -1.904 1.00 0.00 O ATOM 0 H GLY A 39 -5.717 -6.261 -1.112 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -7.550 -4.687 0.542 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.896 -4.769 1.116 1.00 0.00 H new ATOM 617 N VAL A 40 -5.168 -2.941 -0.399 1.00 0.00 N ATOM 618 CA VAL A 40 -4.696 -1.887 -1.291 1.00 0.00 C ATOM 619 C VAL A 40 -3.202 -1.649 -1.098 1.00 0.00 C ATOM 620 O VAL A 40 -2.695 -1.637 0.025 1.00 0.00 O ATOM 621 CB VAL A 40 -5.443 -0.575 -1.028 1.00 0.00 C ATOM 622 CG1 VAL A 40 -5.059 0.462 -2.084 1.00 0.00 C ATOM 623 CG2 VAL A 40 -6.950 -0.823 -1.090 1.00 0.00 C ATOM 0 H VAL A 40 -4.719 -2.960 0.517 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.886 -2.213 -2.314 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.172 -0.203 -0.040 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -5.593 1.392 -1.892 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -3.985 0.645 -2.041 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -5.324 0.089 -3.073 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -7.480 0.111 -0.903 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -7.216 -1.200 -2.077 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -7.229 -1.557 -0.334 1.00 0.00 H new ATOM 633 N ILE A 41 -2.509 -1.449 -2.212 1.00 0.00 N ATOM 634 CA ILE A 41 -1.075 -1.194 -2.178 1.00 0.00 C ATOM 635 C ILE A 41 -0.823 0.315 -2.252 1.00 0.00 C ATOM 636 O ILE A 41 -1.603 1.061 -2.843 1.00 0.00 O ATOM 637 CB ILE A 41 -0.392 -1.915 -3.354 1.00 0.00 C ATOM 638 CG1 ILE A 41 -0.443 -3.423 -3.105 1.00 0.00 C ATOM 639 CG2 ILE A 41 1.075 -1.483 -3.495 1.00 0.00 C ATOM 640 CD1 ILE A 41 -1.816 -3.962 -3.507 1.00 0.00 C ATOM 0 H ILE A 41 -2.915 -1.458 -3.147 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.656 -1.575 -1.247 1.00 0.00 H new ATOM 0 HB ILE A 41 -0.918 -1.655 -4.273 1.00 0.00 H new ATOM 0 HG12 ILE A 41 0.338 -3.923 -3.678 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.251 -3.635 -2.053 1.00 0.00 H new ATOM 0 HG21 ILE A 41 1.530 -2.009 -4.334 1.00 0.00 H new ATOM 0 HG22 ILE A 41 1.122 -0.408 -3.672 1.00 0.00 H new ATOM 0 HG23 ILE A 41 1.615 -1.724 -2.579 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -1.851 -5.037 -3.329 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -2.588 -3.471 -2.914 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -1.989 -3.763 -4.565 1.00 0.00 H new ATOM 652 N PHE A 42 0.277 0.748 -1.642 1.00 0.00 N ATOM 653 CA PHE A 42 0.624 2.165 -1.639 1.00 0.00 C ATOM 654 C PHE A 42 1.886 2.407 -2.457 1.00 0.00 C ATOM 655 O PHE A 42 2.954 1.880 -2.146 1.00 0.00 O ATOM 656 CB PHE A 42 0.872 2.655 -0.212 1.00 0.00 C ATOM 657 CG PHE A 42 -0.434 3.053 0.425 1.00 0.00 C ATOM 658 CD1 PHE A 42 -1.261 2.079 0.998 1.00 0.00 C ATOM 659 CD2 PHE A 42 -0.819 4.399 0.447 1.00 0.00 C ATOM 660 CE1 PHE A 42 -2.471 2.450 1.593 1.00 0.00 C ATOM 661 CE2 PHE A 42 -2.030 4.770 1.041 1.00 0.00 C ATOM 662 CZ PHE A 42 -2.855 3.797 1.615 1.00 0.00 C ATOM 0 H PHE A 42 0.936 0.146 -1.149 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.212 2.711 -2.077 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.349 1.869 0.374 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.556 3.504 -0.223 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -0.964 1.041 0.980 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.181 5.151 0.006 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -3.109 1.699 2.035 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.328 5.808 1.056 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.789 4.084 2.075 1.00 0.00 H new ATOM 672 N LEU A 43 1.757 3.221 -3.499 1.00 0.00 N ATOM 673 CA LEU A 43 2.900 3.537 -4.350 1.00 0.00 C ATOM 674 C LEU A 43 3.580 4.804 -3.844 1.00 0.00 C ATOM 675 O LEU A 43 3.093 5.913 -4.067 1.00 0.00 O ATOM 676 CB LEU A 43 2.468 3.752 -5.808 1.00 0.00 C ATOM 677 CG LEU A 43 1.220 2.977 -6.251 1.00 0.00 C ATOM 678 CD1 LEU A 43 -0.017 3.865 -6.095 1.00 0.00 C ATOM 679 CD2 LEU A 43 1.367 2.564 -7.718 1.00 0.00 C ATOM 0 H LEU A 43 0.883 3.670 -3.773 1.00 0.00 H new ATOM 0 HA LEU A 43 3.590 2.694 -4.312 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.286 4.816 -5.961 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.297 3.473 -6.459 1.00 0.00 H new ATOM 0 HG LEU A 43 1.110 2.087 -5.632 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.903 3.314 -6.410 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.125 4.159 -5.051 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.094 4.756 -6.713 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.480 2.014 -8.032 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.479 3.454 -8.337 1.00 0.00 H new ATOM 0 HD23 LEU A 43 2.246 1.930 -7.831 1.00 0.00 H new ATOM 691 N THR A 44 4.705 4.633 -3.158 1.00 0.00 N ATOM 692 CA THR A 44 5.429 5.779 -2.627 1.00 0.00 C ATOM 693 C THR A 44 5.928 6.660 -3.767 1.00 0.00 C ATOM 694 O THR A 44 5.888 6.270 -4.935 1.00 0.00 O ATOM 695 CB THR A 44 6.623 5.316 -1.792 1.00 0.00 C ATOM 696 OG1 THR A 44 7.548 4.646 -2.635 1.00 0.00 O ATOM 697 CG2 THR A 44 6.147 4.362 -0.694 1.00 0.00 C ATOM 0 H THR A 44 5.129 3.727 -2.959 1.00 0.00 H new ATOM 0 HA THR A 44 4.748 6.350 -1.996 1.00 0.00 H new ATOM 0 HB THR A 44 7.103 6.180 -1.332 1.00 0.00 H new ATOM 0 HG1 THR A 44 7.093 4.352 -3.452 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.001 4.034 -0.101 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.434 4.876 -0.050 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.667 3.495 -1.148 1.00 0.00 H new ATOM 705 N LYS A 45 6.396 7.855 -3.419 1.00 0.00 N ATOM 706 CA LYS A 45 6.900 8.788 -4.426 1.00 0.00 C ATOM 707 C LYS A 45 8.080 8.177 -5.178 1.00 0.00 C ATOM 708 O LYS A 45 8.063 8.061 -6.403 1.00 0.00 O ATOM 709 CB LYS A 45 7.348 10.094 -3.770 1.00 0.00 C ATOM 710 CG LYS A 45 6.120 10.941 -3.426 1.00 0.00 C ATOM 711 CD LYS A 45 6.416 11.797 -2.192 1.00 0.00 C ATOM 712 CE LYS A 45 6.881 13.187 -2.633 1.00 0.00 C ATOM 713 NZ LYS A 45 7.883 13.707 -1.661 1.00 0.00 N ATOM 0 H LYS A 45 6.438 8.199 -2.460 1.00 0.00 H new ATOM 0 HA LYS A 45 6.091 8.994 -5.127 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.921 9.882 -2.867 1.00 0.00 H new ATOM 0 HB3 LYS A 45 8.006 10.644 -4.443 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.858 11.580 -4.270 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.262 10.296 -3.236 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.524 11.880 -1.572 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.184 11.321 -1.582 1.00 0.00 H new ATOM 0 HE2 LYS A 45 7.318 13.137 -3.630 1.00 0.00 H new ATOM 0 HE3 LYS A 45 6.030 13.865 -2.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 8.199 14.651 -1.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 7.451 13.769 -0.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 8.699 13.064 -1.626 1.00 0.00 H new ATOM 727 N ARG A 46 9.106 7.790 -4.426 1.00 0.00 N ATOM 728 CA ARG A 46 10.298 7.194 -5.027 1.00 0.00 C ATOM 729 C ARG A 46 10.698 5.887 -4.331 1.00 0.00 C ATOM 730 O ARG A 46 11.698 5.268 -4.694 1.00 0.00 O ATOM 731 CB ARG A 46 11.470 8.168 -4.931 1.00 0.00 C ATOM 732 CG ARG A 46 12.632 7.657 -5.783 1.00 0.00 C ATOM 733 CD ARG A 46 13.509 8.834 -6.212 1.00 0.00 C ATOM 734 NE ARG A 46 14.318 8.479 -7.380 1.00 0.00 N ATOM 735 CZ ARG A 46 15.262 9.295 -7.869 1.00 0.00 C ATOM 736 NH1 ARG A 46 15.507 10.460 -7.316 1.00 0.00 N ATOM 737 NH2 ARG A 46 15.952 8.924 -8.912 1.00 0.00 N ATOM 0 H ARG A 46 9.138 7.876 -3.410 1.00 0.00 H new ATOM 0 HA ARG A 46 10.059 6.977 -6.068 1.00 0.00 H new ATOM 0 HB2 ARG A 46 11.163 9.157 -5.272 1.00 0.00 H new ATOM 0 HB3 ARG A 46 11.785 8.272 -3.893 1.00 0.00 H new ATOM 0 HG2 ARG A 46 13.223 6.938 -5.216 1.00 0.00 H new ATOM 0 HG3 ARG A 46 12.251 7.135 -6.661 1.00 0.00 H new ATOM 0 HD2 ARG A 46 12.882 9.695 -6.446 1.00 0.00 H new ATOM 0 HD3 ARG A 46 14.160 9.128 -5.389 1.00 0.00 H new ATOM 0 HE ARG A 46 14.158 7.581 -7.836 1.00 0.00 H new ATOM 0 HH11 ARG A 46 14.975 10.759 -6.499 1.00 0.00 H new ATOM 0 HH12 ARG A 46 16.230 11.067 -7.703 1.00 0.00 H new ATOM 0 HH21 ARG A 46 15.771 8.020 -9.348 1.00 0.00 H new ATOM 0 HH22 ARG A 46 16.673 9.538 -9.292 1.00 0.00 H new ATOM 751 N GLY A 47 9.926 5.470 -3.325 1.00 0.00 N ATOM 752 CA GLY A 47 10.241 4.243 -2.603 1.00 0.00 C ATOM 753 C GLY A 47 9.769 3.013 -3.369 1.00 0.00 C ATOM 754 O GLY A 47 10.318 2.665 -4.414 1.00 0.00 O ATOM 0 H GLY A 47 9.092 5.957 -2.998 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.317 4.181 -2.439 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.769 4.265 -1.621 1.00 0.00 H new ATOM 758 N ARG A 48 8.747 2.354 -2.830 1.00 0.00 N ATOM 759 CA ARG A 48 8.208 1.152 -3.463 1.00 0.00 C ATOM 760 C ARG A 48 6.732 0.976 -3.111 1.00 0.00 C ATOM 761 O ARG A 48 6.121 1.840 -2.483 1.00 0.00 O ATOM 762 CB ARG A 48 8.991 -0.084 -3.001 1.00 0.00 C ATOM 763 CG ARG A 48 10.047 -0.450 -4.050 1.00 0.00 C ATOM 764 CD ARG A 48 11.396 0.151 -3.653 1.00 0.00 C ATOM 765 NE ARG A 48 12.152 0.554 -4.841 1.00 0.00 N ATOM 766 CZ ARG A 48 13.469 0.802 -4.799 1.00 0.00 C ATOM 767 NH1 ARG A 48 14.146 0.695 -3.680 1.00 0.00 N ATOM 768 NH2 ARG A 48 14.089 1.157 -5.890 1.00 0.00 N ATOM 0 H ARG A 48 8.279 2.627 -1.966 1.00 0.00 H new ATOM 0 HA ARG A 48 8.306 1.262 -4.543 1.00 0.00 H new ATOM 0 HB2 ARG A 48 9.471 0.115 -2.043 1.00 0.00 H new ATOM 0 HB3 ARG A 48 8.310 -0.922 -2.849 1.00 0.00 H new ATOM 0 HG2 ARG A 48 10.131 -1.534 -4.133 1.00 0.00 H new ATOM 0 HG3 ARG A 48 9.746 -0.077 -5.029 1.00 0.00 H new ATOM 0 HD2 ARG A 48 11.239 1.014 -3.006 1.00 0.00 H new ATOM 0 HD3 ARG A 48 11.970 -0.577 -3.080 1.00 0.00 H new ATOM 0 HE ARG A 48 11.660 0.649 -5.730 1.00 0.00 H new ATOM 0 HH11 ARG A 48 13.671 0.419 -2.821 1.00 0.00 H new ATOM 0 HH12 ARG A 48 15.147 0.888 -3.669 1.00 0.00 H new ATOM 0 HH21 ARG A 48 13.572 1.244 -6.765 1.00 0.00 H new ATOM 0 HH22 ARG A 48 15.091 1.348 -5.868 1.00 0.00 H new ATOM 782 N GLN A 49 6.172 -0.163 -3.516 1.00 0.00 N ATOM 783 CA GLN A 49 4.770 -0.458 -3.231 1.00 0.00 C ATOM 784 C GLN A 49 4.627 -1.003 -1.811 1.00 0.00 C ATOM 785 O GLN A 49 5.550 -1.616 -1.273 1.00 0.00 O ATOM 786 CB GLN A 49 4.228 -1.491 -4.222 1.00 0.00 C ATOM 787 CG GLN A 49 3.594 -0.772 -5.415 1.00 0.00 C ATOM 788 CD GLN A 49 4.685 -0.348 -6.392 1.00 0.00 C ATOM 789 OE1 GLN A 49 5.092 -1.127 -7.255 1.00 0.00 O ATOM 790 NE2 GLN A 49 5.189 0.852 -6.309 1.00 0.00 N ATOM 0 H GLN A 49 6.662 -0.890 -4.037 1.00 0.00 H new ATOM 0 HA GLN A 49 4.200 0.466 -3.328 1.00 0.00 H new ATOM 0 HB2 GLN A 49 5.034 -2.141 -4.562 1.00 0.00 H new ATOM 0 HB3 GLN A 49 3.490 -2.127 -3.733 1.00 0.00 H new ATOM 0 HG2 GLN A 49 2.881 -1.430 -5.912 1.00 0.00 H new ATOM 0 HG3 GLN A 49 3.038 0.101 -5.073 1.00 0.00 H new ATOM 0 HE21 GLN A 49 4.853 1.498 -5.595 1.00 0.00 H new ATOM 0 HE22 GLN A 49 5.919 1.144 -6.958 1.00 0.00 H new ATOM 799 N VAL A 50 3.464 -0.772 -1.209 1.00 0.00 N ATOM 800 CA VAL A 50 3.217 -1.245 0.152 1.00 0.00 C ATOM 801 C VAL A 50 1.773 -1.720 0.303 1.00 0.00 C ATOM 802 O VAL A 50 0.834 -0.925 0.259 1.00 0.00 O ATOM 803 CB VAL A 50 3.493 -0.123 1.162 1.00 0.00 C ATOM 804 CG1 VAL A 50 3.262 -0.624 2.592 1.00 0.00 C ATOM 805 CG2 VAL A 50 4.946 0.329 1.030 1.00 0.00 C ATOM 0 H VAL A 50 2.686 -0.267 -1.634 1.00 0.00 H new ATOM 0 HA VAL A 50 3.888 -2.081 0.348 1.00 0.00 H new ATOM 0 HB VAL A 50 2.817 0.707 0.957 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.462 0.183 3.297 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.228 -0.953 2.700 1.00 0.00 H new ATOM 0 HG13 VAL A 50 3.931 -1.459 2.797 1.00 0.00 H new ATOM 0 HG21 VAL A 50 5.146 1.126 1.746 1.00 0.00 H new ATOM 0 HG22 VAL A 50 5.609 -0.513 1.230 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.122 0.697 0.019 1.00 0.00 H new ATOM 815 N CYS A 51 1.612 -3.025 0.498 1.00 0.00 N ATOM 816 CA CYS A 51 0.284 -3.606 0.673 1.00 0.00 C ATOM 817 C CYS A 51 -0.277 -3.218 2.036 1.00 0.00 C ATOM 818 O CYS A 51 0.429 -3.259 3.043 1.00 0.00 O ATOM 819 CB CYS A 51 0.355 -5.132 0.587 1.00 0.00 C ATOM 820 SG CYS A 51 1.129 -5.619 -0.976 1.00 0.00 S ATOM 0 H CYS A 51 2.378 -3.697 0.539 1.00 0.00 H new ATOM 0 HA CYS A 51 -0.363 -3.226 -0.118 1.00 0.00 H new ATOM 0 HB2 CYS A 51 0.928 -5.527 1.426 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -0.646 -5.557 0.656 1.00 0.00 H new ATOM 825 N ALA A 52 -1.552 -2.838 2.066 1.00 0.00 N ATOM 826 CA ALA A 52 -2.178 -2.447 3.325 1.00 0.00 C ATOM 827 C ALA A 52 -3.683 -2.287 3.160 1.00 0.00 C ATOM 828 O ALA A 52 -4.154 -1.556 2.289 1.00 0.00 O ATOM 829 CB ALA A 52 -1.592 -1.125 3.824 1.00 0.00 C ATOM 0 H ALA A 52 -2.162 -2.793 1.250 1.00 0.00 H new ATOM 0 HA ALA A 52 -1.979 -3.236 4.050 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -2.069 -0.847 4.764 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.519 -1.239 3.981 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -1.769 -0.346 3.083 1.00 0.00 H new ATOM 835 N ASP A 53 -4.434 -2.974 4.016 1.00 0.00 N ATOM 836 CA ASP A 53 -5.890 -2.895 3.967 1.00 0.00 C ATOM 837 C ASP A 53 -6.342 -1.481 4.317 1.00 0.00 C ATOM 838 O ASP A 53 -5.523 -0.584 4.510 1.00 0.00 O ATOM 839 CB ASP A 53 -6.519 -3.881 4.958 1.00 0.00 C ATOM 840 CG ASP A 53 -6.870 -5.183 4.243 1.00 0.00 C ATOM 841 OD1 ASP A 53 -7.225 -5.122 3.077 1.00 0.00 O ATOM 842 OD2 ASP A 53 -6.780 -6.223 4.874 1.00 0.00 O ATOM 0 H ASP A 53 -4.064 -3.585 4.744 1.00 0.00 H new ATOM 0 HA ASP A 53 -6.213 -3.150 2.958 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -5.826 -4.080 5.776 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -7.415 -3.445 5.399 1.00 0.00 H new ATOM 847 N LYS A 54 -7.654 -1.294 4.399 1.00 0.00 N ATOM 848 CA LYS A 54 -8.203 0.018 4.732 1.00 0.00 C ATOM 849 C LYS A 54 -8.648 0.059 6.192 1.00 0.00 C ATOM 850 O LYS A 54 -8.660 1.117 6.820 1.00 0.00 O ATOM 851 CB LYS A 54 -9.401 0.341 3.836 1.00 0.00 C ATOM 852 CG LYS A 54 -8.951 0.383 2.373 1.00 0.00 C ATOM 853 CD LYS A 54 -9.185 -0.982 1.725 1.00 0.00 C ATOM 854 CE LYS A 54 -10.687 -1.264 1.654 1.00 0.00 C ATOM 855 NZ LYS A 54 -10.970 -2.156 0.494 1.00 0.00 N ATOM 0 H LYS A 54 -8.351 -2.022 4.242 1.00 0.00 H new ATOM 0 HA LYS A 54 -7.420 0.759 4.572 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -10.179 -0.411 3.966 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -9.834 1.300 4.122 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -9.504 1.152 1.834 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -7.896 0.649 2.314 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -8.753 -1.000 0.724 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -8.685 -1.760 2.302 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -11.024 -1.733 2.578 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -11.239 -0.330 1.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -11.991 -2.348 0.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -10.663 -1.691 -0.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -10.454 -3.052 0.611 1.00 0.00 H new ATOM 869 N SER A 55 -9.013 -1.107 6.730 1.00 0.00 N ATOM 870 CA SER A 55 -9.456 -1.195 8.121 1.00 0.00 C ATOM 871 C SER A 55 -8.405 -0.617 9.074 1.00 0.00 C ATOM 872 O SER A 55 -8.724 -0.203 10.188 1.00 0.00 O ATOM 873 CB SER A 55 -9.728 -2.653 8.500 1.00 0.00 C ATOM 874 OG SER A 55 -11.115 -2.925 8.342 1.00 0.00 O ATOM 0 H SER A 55 -9.011 -1.995 6.228 1.00 0.00 H new ATOM 0 HA SER A 55 -10.373 -0.613 8.213 1.00 0.00 H new ATOM 0 HB2 SER A 55 -9.140 -3.321 7.871 1.00 0.00 H new ATOM 0 HB3 SER A 55 -9.424 -2.836 9.531 1.00 0.00 H new ATOM 0 HG SER A 55 -11.295 -3.858 8.582 1.00 0.00 H new ATOM 880 N LYS A 56 -7.148 -0.591 8.624 1.00 0.00 N ATOM 881 CA LYS A 56 -6.062 -0.058 9.448 1.00 0.00 C ATOM 882 C LYS A 56 -6.348 1.389 9.843 1.00 0.00 C ATOM 883 O LYS A 56 -7.394 1.943 9.506 1.00 0.00 O ATOM 884 CB LYS A 56 -4.737 -0.115 8.685 1.00 0.00 C ATOM 885 CG LYS A 56 -4.207 -1.550 8.687 1.00 0.00 C ATOM 886 CD LYS A 56 -3.652 -1.887 10.072 1.00 0.00 C ATOM 887 CE LYS A 56 -2.723 -3.098 9.969 1.00 0.00 C ATOM 888 NZ LYS A 56 -3.508 -4.293 9.551 1.00 0.00 N ATOM 0 H LYS A 56 -6.860 -0.928 7.706 1.00 0.00 H new ATOM 0 HA LYS A 56 -5.991 -0.670 10.347 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -4.880 0.229 7.661 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -4.010 0.553 9.147 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -5.005 -2.244 8.425 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -3.427 -1.662 7.934 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -3.109 -1.032 10.476 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -4.469 -2.100 10.761 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -1.930 -2.901 9.248 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -2.242 -3.283 10.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -2.904 -5.138 9.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -4.321 -4.415 10.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -3.848 -4.162 8.577 1.00 0.00 H new ATOM 902 N ASP A 57 -5.409 1.992 10.565 1.00 0.00 N ATOM 903 CA ASP A 57 -5.574 3.374 11.005 1.00 0.00 C ATOM 904 C ASP A 57 -4.731 4.318 10.154 1.00 0.00 C ATOM 905 O ASP A 57 -5.226 5.320 9.639 1.00 0.00 O ATOM 906 CB ASP A 57 -5.160 3.522 12.470 1.00 0.00 C ATOM 907 CG ASP A 57 -6.356 3.227 13.370 1.00 0.00 C ATOM 908 OD1 ASP A 57 -7.300 3.999 13.340 1.00 0.00 O ATOM 909 OD2 ASP A 57 -6.309 2.233 14.076 1.00 0.00 O ATOM 0 H ASP A 57 -4.536 1.552 10.855 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.627 3.634 10.894 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -4.342 2.838 12.699 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.793 4.531 12.655 1.00 0.00 H new ATOM 914 N TRP A 58 -3.448 3.993 10.018 1.00 0.00 N ATOM 915 CA TRP A 58 -2.545 4.831 9.233 1.00 0.00 C ATOM 916 C TRP A 58 -2.895 4.777 7.748 1.00 0.00 C ATOM 917 O TRP A 58 -2.630 5.722 7.004 1.00 0.00 O ATOM 918 CB TRP A 58 -1.083 4.413 9.434 1.00 0.00 C ATOM 919 CG TRP A 58 -0.867 2.983 9.035 1.00 0.00 C ATOM 920 CD1 TRP A 58 -1.086 1.909 9.829 1.00 0.00 C ATOM 921 CD2 TRP A 58 -0.364 2.458 7.772 1.00 0.00 C ATOM 922 NE1 TRP A 58 -0.752 0.761 9.133 1.00 0.00 N ATOM 923 CE2 TRP A 58 -0.303 1.046 7.857 1.00 0.00 C ATOM 924 CE3 TRP A 58 0.039 3.065 6.571 1.00 0.00 C ATOM 925 CZ2 TRP A 58 0.146 0.267 6.786 1.00 0.00 C ATOM 926 CZ3 TRP A 58 0.489 2.286 5.494 1.00 0.00 C ATOM 927 CH2 TRP A 58 0.542 0.891 5.602 1.00 0.00 C ATOM 0 H TRP A 58 -3.015 3.169 10.434 1.00 0.00 H new ATOM 0 HA TRP A 58 -2.668 5.855 9.586 1.00 0.00 H new ATOM 0 HB2 TRP A 58 -0.433 5.060 8.845 1.00 0.00 H new ATOM 0 HB3 TRP A 58 -0.804 4.548 10.479 1.00 0.00 H new ATOM 0 HD1 TRP A 58 -1.461 1.943 10.841 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -0.828 -0.182 9.515 1.00 0.00 H new ATOM 0 HE3 TRP A 58 0.002 4.140 6.476 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 0.186 -0.809 6.874 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 0.796 2.765 4.576 1.00 0.00 H new ATOM 0 HH2 TRP A 58 0.889 0.298 4.769 1.00 0.00 H new ATOM 938 N VAL A 59 -3.507 3.676 7.322 1.00 0.00 N ATOM 939 CA VAL A 59 -3.899 3.535 5.924 1.00 0.00 C ATOM 940 C VAL A 59 -5.159 4.354 5.646 1.00 0.00 C ATOM 941 O VAL A 59 -5.360 4.854 4.541 1.00 0.00 O ATOM 942 CB VAL A 59 -4.151 2.063 5.584 1.00 0.00 C ATOM 943 CG1 VAL A 59 -4.488 1.920 4.096 1.00 0.00 C ATOM 944 CG2 VAL A 59 -2.888 1.259 5.893 1.00 0.00 C ATOM 0 H VAL A 59 -3.739 2.879 7.915 1.00 0.00 H new ATOM 0 HA VAL A 59 -3.087 3.905 5.299 1.00 0.00 H new ATOM 0 HB VAL A 59 -4.987 1.692 6.177 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.666 0.870 3.862 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -5.383 2.499 3.868 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.655 2.289 3.497 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -3.058 0.209 5.654 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -2.060 1.638 5.294 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.645 1.356 6.951 1.00 0.00 H new ATOM 954 N LYS A 60 -6.003 4.487 6.667 1.00 0.00 N ATOM 955 CA LYS A 60 -7.237 5.252 6.524 1.00 0.00 C ATOM 956 C LYS A 60 -6.924 6.727 6.294 1.00 0.00 C ATOM 957 O LYS A 60 -7.508 7.372 5.422 1.00 0.00 O ATOM 958 CB LYS A 60 -8.100 5.113 7.779 1.00 0.00 C ATOM 959 CG LYS A 60 -9.539 5.521 7.458 1.00 0.00 C ATOM 960 CD LYS A 60 -10.366 5.529 8.745 1.00 0.00 C ATOM 961 CE LYS A 60 -11.854 5.459 8.397 1.00 0.00 C ATOM 962 NZ LYS A 60 -12.657 5.971 9.543 1.00 0.00 N ATOM 0 H LYS A 60 -5.857 4.080 7.591 1.00 0.00 H new ATOM 0 HA LYS A 60 -7.781 4.859 5.665 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -8.074 4.084 8.139 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -7.703 5.740 8.577 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -9.554 6.509 6.997 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -9.973 4.827 6.738 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -10.089 4.683 9.373 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -10.158 6.433 9.318 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -12.058 6.050 7.504 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -12.138 4.431 8.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -13.669 5.924 9.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -12.470 5.390 10.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -12.393 6.958 9.738 1.00 0.00 H new ATOM 976 N LYS A 61 -5.995 7.255 7.087 1.00 0.00 N ATOM 977 CA LYS A 61 -5.611 8.658 6.960 1.00 0.00 C ATOM 978 C LYS A 61 -5.010 8.921 5.585 1.00 0.00 C ATOM 979 O LYS A 61 -5.301 9.933 4.948 1.00 0.00 O ATOM 980 CB LYS A 61 -4.589 9.036 8.035 1.00 0.00 C ATOM 981 CG LYS A 61 -4.705 10.530 8.347 1.00 0.00 C ATOM 982 CD LYS A 61 -4.148 10.804 9.745 1.00 0.00 C ATOM 983 CE LYS A 61 -4.917 11.963 10.382 1.00 0.00 C ATOM 984 NZ LYS A 61 -6.127 11.437 11.073 1.00 0.00 N ATOM 0 H LYS A 61 -5.500 6.740 7.815 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.507 9.265 7.087 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -4.762 8.451 8.938 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -3.581 8.802 7.692 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -4.157 11.111 7.605 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -5.747 10.844 8.291 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -4.236 9.911 10.364 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -3.087 11.047 9.684 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -4.280 12.489 11.092 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -5.206 12.685 9.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -6.650 12.225 11.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -6.738 10.954 10.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -5.840 10.764 11.812 1.00 0.00 H new ATOM 998 N LEU A 62 -4.172 7.993 5.131 1.00 0.00 N ATOM 999 CA LEU A 62 -3.540 8.133 3.822 1.00 0.00 C ATOM 1000 C LEU A 62 -4.598 8.137 2.730 1.00 0.00 C ATOM 1001 O LEU A 62 -4.559 8.946 1.808 1.00 0.00 O ATOM 1002 CB LEU A 62 -2.581 6.979 3.560 1.00 0.00 C ATOM 1003 CG LEU A 62 -1.405 6.875 4.526 1.00 0.00 C ATOM 1004 CD1 LEU A 62 -0.898 5.435 4.541 1.00 0.00 C ATOM 1005 CD2 LEU A 62 -0.285 7.809 4.065 1.00 0.00 C ATOM 0 H LEU A 62 -3.917 7.147 5.641 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.989 9.073 3.815 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.143 6.046 3.597 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -2.190 7.076 2.547 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.723 7.162 5.528 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.057 5.353 5.229 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.699 4.771 4.865 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.576 5.152 3.539 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.556 7.736 4.754 1.00 0.00 H new ATOM 0 HD22 LEU A 62 0.039 7.522 3.065 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -0.651 8.835 4.047 1.00 0.00 H new ATOM 1017 N MET A 63 -5.549 7.215 2.851 1.00 0.00 N ATOM 1018 CA MET A 63 -6.634 7.105 1.871 1.00 0.00 C ATOM 1019 C MET A 63 -7.322 8.454 1.668 1.00 0.00 C ATOM 1020 O MET A 63 -7.747 8.793 0.564 1.00 0.00 O ATOM 1021 CB MET A 63 -7.674 6.085 2.337 1.00 0.00 C ATOM 1022 CG MET A 63 -7.195 4.672 1.992 1.00 0.00 C ATOM 1023 SD MET A 63 -8.611 3.638 1.538 1.00 0.00 S ATOM 1024 CE MET A 63 -7.880 2.892 0.060 1.00 0.00 C ATOM 0 H MET A 63 -5.594 6.536 3.611 1.00 0.00 H new ATOM 0 HA MET A 63 -6.196 6.778 0.928 1.00 0.00 H new ATOM 0 HB2 MET A 63 -7.831 6.175 3.412 1.00 0.00 H new ATOM 0 HB3 MET A 63 -8.633 6.283 1.858 1.00 0.00 H new ATOM 0 HG2 MET A 63 -6.482 4.711 1.168 1.00 0.00 H new ATOM 0 HG3 MET A 63 -6.674 4.237 2.844 1.00 0.00 H new ATOM 0 HE1 MET A 63 -8.663 2.692 -0.672 1.00 0.00 H new ATOM 0 HE2 MET A 63 -7.149 3.577 -0.369 1.00 0.00 H new ATOM 0 HE3 MET A 63 -7.388 1.958 0.330 1.00 0.00 H new ATOM 1034 N GLN A 64 -7.415 9.221 2.750 1.00 0.00 N ATOM 1035 CA GLN A 64 -8.042 10.538 2.685 1.00 0.00 C ATOM 1036 C GLN A 64 -7.025 11.591 2.245 1.00 0.00 C ATOM 1037 O GLN A 64 -7.374 12.579 1.600 1.00 0.00 O ATOM 1038 CB GLN A 64 -8.606 10.931 4.053 1.00 0.00 C ATOM 1039 CG GLN A 64 -9.627 9.886 4.504 1.00 0.00 C ATOM 1040 CD GLN A 64 -10.584 10.511 5.512 1.00 0.00 C ATOM 1041 OE1 GLN A 64 -11.693 10.911 5.160 1.00 0.00 O ATOM 1042 NE2 GLN A 64 -10.219 10.619 6.760 1.00 0.00 N ATOM 0 H GLN A 64 -7.069 8.958 3.673 1.00 0.00 H new ATOM 0 HA GLN A 64 -8.853 10.489 1.959 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -7.800 11.005 4.783 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -9.076 11.913 3.996 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -10.182 9.510 3.645 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -9.117 9.033 4.952 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -9.300 10.288 7.053 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -10.853 11.035 7.443 1.00 0.00 H new ATOM 1051 N GLN A 65 -5.763 11.368 2.606 1.00 0.00 N ATOM 1052 CA GLN A 65 -4.698 12.301 2.249 1.00 0.00 C ATOM 1053 C GLN A 65 -4.363 12.204 0.764 1.00 0.00 C ATOM 1054 O GLN A 65 -4.111 13.211 0.102 1.00 0.00 O ATOM 1055 CB GLN A 65 -3.438 12.002 3.065 1.00 0.00 C ATOM 1056 CG GLN A 65 -3.493 12.758 4.397 1.00 0.00 C ATOM 1057 CD GLN A 65 -2.597 13.991 4.327 1.00 0.00 C ATOM 1058 OE1 GLN A 65 -1.406 13.918 4.627 1.00 0.00 O ATOM 1059 NE2 GLN A 65 -3.104 15.132 3.945 1.00 0.00 N ATOM 0 H GLN A 65 -5.455 10.556 3.141 1.00 0.00 H new ATOM 0 HA GLN A 65 -5.050 13.309 2.469 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.357 10.930 3.247 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -2.551 12.298 2.504 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -4.519 13.054 4.616 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -3.169 12.107 5.209 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -4.091 15.194 3.696 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -2.513 15.962 3.895 1.00 0.00 H new ATOM 1068 N LEU A 66 -4.364 10.978 0.249 1.00 0.00 N ATOM 1069 CA LEU A 66 -4.061 10.752 -1.160 1.00 0.00 C ATOM 1070 C LEU A 66 -5.333 10.337 -1.902 1.00 0.00 C ATOM 1071 O LEU A 66 -6.178 9.641 -1.339 1.00 0.00 O ATOM 1072 CB LEU A 66 -3.013 9.647 -1.312 1.00 0.00 C ATOM 1073 CG LEU A 66 -1.906 9.648 -0.253 1.00 0.00 C ATOM 1074 CD1 LEU A 66 -1.072 8.372 -0.380 1.00 0.00 C ATOM 1075 CD2 LEU A 66 -1.006 10.870 -0.457 1.00 0.00 C ATOM 0 H LEU A 66 -4.569 10.132 0.781 1.00 0.00 H new ATOM 0 HA LEU A 66 -3.670 11.678 -1.581 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.519 8.682 -1.285 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -2.553 9.738 -2.296 1.00 0.00 H new ATOM 0 HG LEU A 66 -2.355 9.688 0.740 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -0.285 8.375 0.374 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -1.713 7.502 -0.233 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -0.623 8.328 -1.372 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -0.218 10.871 0.296 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -0.559 10.831 -1.450 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -1.600 11.779 -0.362 1.00 0.00 H new ATOM 1087 N PRO A 67 -5.498 10.748 -3.170 1.00 0.00 N ATOM 1088 CA PRO A 67 -6.696 10.383 -3.939 1.00 0.00 C ATOM 1089 C PRO A 67 -6.623 8.944 -4.461 1.00 0.00 C ATOM 1090 O PRO A 67 -7.135 8.024 -3.824 1.00 0.00 O ATOM 1091 CB PRO A 67 -6.693 11.413 -5.066 1.00 0.00 C ATOM 1092 CG PRO A 67 -5.254 11.892 -5.224 1.00 0.00 C ATOM 1093 CD PRO A 67 -4.523 11.583 -3.913 1.00 0.00 C ATOM 0 HA PRO A 67 -7.613 10.400 -3.350 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -7.057 10.971 -5.994 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -7.354 12.247 -4.829 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -4.771 11.388 -6.061 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -5.226 12.961 -5.437 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.588 11.050 -4.089 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -4.273 12.493 -3.367 1.00 0.00 H new ATOM 1101 N VAL A 68 -5.969 8.746 -5.612 1.00 0.00 N ATOM 1102 CA VAL A 68 -5.828 7.406 -6.189 1.00 0.00 C ATOM 1103 C VAL A 68 -5.149 7.512 -7.563 1.00 0.00 C ATOM 1104 O VAL A 68 -5.490 8.372 -8.374 1.00 0.00 O ATOM 1105 CB VAL A 68 -7.220 6.686 -6.265 1.00 0.00 C ATOM 1106 CG1 VAL A 68 -7.712 6.462 -7.706 1.00 0.00 C ATOM 1107 CG2 VAL A 68 -7.124 5.329 -5.559 1.00 0.00 C ATOM 0 H VAL A 68 -5.533 9.490 -6.157 1.00 0.00 H new ATOM 0 HA VAL A 68 -5.195 6.793 -5.547 1.00 0.00 H new ATOM 0 HB VAL A 68 -7.941 7.341 -5.776 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -8.679 5.960 -7.686 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -7.812 7.423 -8.210 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -6.993 5.844 -8.244 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -8.089 4.824 -5.609 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -6.368 4.716 -6.050 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -6.847 5.480 -4.516 1.00 0.00 H new ATOM 1117 N THR A 69 -4.188 6.627 -7.809 1.00 0.00 N ATOM 1118 CA THR A 69 -3.472 6.634 -9.083 1.00 0.00 C ATOM 1119 C THR A 69 -4.340 6.031 -10.184 1.00 0.00 C ATOM 1120 O THR A 69 -5.299 5.308 -9.913 1.00 0.00 O ATOM 1121 CB THR A 69 -2.173 5.833 -8.975 1.00 0.00 C ATOM 1122 OG1 THR A 69 -1.556 5.759 -10.253 1.00 0.00 O ATOM 1123 CG2 THR A 69 -2.481 4.421 -8.474 1.00 0.00 C ATOM 0 H THR A 69 -3.889 5.905 -7.154 1.00 0.00 H new ATOM 0 HA THR A 69 -3.237 7.669 -9.331 1.00 0.00 H new ATOM 0 HB THR A 69 -1.500 6.326 -8.274 1.00 0.00 H new ATOM 0 HG1 THR A 69 -0.723 5.248 -10.185 1.00 0.00 H new ATOM 0 HG21 THR A 69 -1.555 3.852 -8.398 1.00 0.00 H new ATOM 0 HG22 THR A 69 -2.954 4.478 -7.494 1.00 0.00 H new ATOM 0 HG23 THR A 69 -3.155 3.926 -9.173 1.00 0.00 H new