USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 297 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 48 GLN :FLIP amide:sc= 0.746 F(o=-0.21,f=1.4) USER MOD Set 1.2: A 52 ASN :FLIP amide:sc= 0.606 F(o=-0.21,f=1.4) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= -3.04 K(o=-3,f=-13!) USER MOD Single : A 39 MET CE :methyl -132:sc= -0.96 (180deg=-2.84!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 MET CE :methyl 157:sc= -5.2! (180deg=-7!) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ -125:sc= -0.041 (180deg=-0.271) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= -3.66! C(o=-3.7!,f=-3.8!) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 SER OG : rot -74:sc= -1.34! USER MOD ----------------------------------------------------------------- ATOM 146 N LYS A 35 -7.479 -6.276 2.983 1.00 1.11 N ATOM 147 CA LYS A 35 -6.727 -6.984 1.959 1.00 0.99 C ATOM 148 C LYS A 35 -5.595 -6.114 1.427 1.00 0.77 C ATOM 149 O LYS A 35 -4.582 -6.623 0.958 1.00 0.72 O ATOM 150 CB LYS A 35 -7.638 -7.402 0.807 1.00 1.27 C ATOM 151 CG LYS A 35 -8.971 -7.971 1.260 1.00 1.65 C ATOM 152 CD LYS A 35 -10.059 -6.915 1.227 1.00 2.10 C ATOM 153 CE LYS A 35 -11.392 -7.475 1.690 1.00 2.80 C ATOM 154 NZ LYS A 35 -12.478 -6.464 1.603 1.00 3.09 N ATOM 0 HA LYS A 35 -6.304 -7.879 2.415 1.00 0.99 H new ATOM 0 HB2 LYS A 35 -7.820 -6.538 0.167 1.00 1.27 H new ATOM 0 HB3 LYS A 35 -7.123 -8.146 0.199 1.00 1.27 H new ATOM 0 HG2 LYS A 35 -9.251 -8.805 0.616 1.00 1.65 H new ATOM 0 HG3 LYS A 35 -8.875 -8.367 2.271 1.00 1.65 H new ATOM 0 HD2 LYS A 35 -9.774 -6.078 1.864 1.00 2.10 H new ATOM 0 HD3 LYS A 35 -10.159 -6.526 0.214 1.00 2.10 H new ATOM 0 HE2 LYS A 35 -11.653 -8.341 1.082 1.00 2.80 H new ATOM 0 HE3 LYS A 35 -11.302 -7.823 2.719 1.00 2.80 H new ATOM 0 HZ1 LYS A 35 -13.372 -6.885 1.928 1.00 3.09 H new ATOM 0 HZ2 LYS A 35 -12.242 -5.648 2.203 1.00 3.09 H new ATOM 0 HZ3 LYS A 35 -12.582 -6.150 0.617 1.00 3.09 H new ATOM 168 N ARG A 36 -5.751 -4.798 1.537 1.00 0.85 N ATOM 169 CA ARG A 36 -4.767 -3.871 1.047 1.00 0.99 C ATOM 170 C ARG A 36 -3.390 -4.254 1.547 1.00 0.92 C ATOM 171 O ARG A 36 -2.454 -4.419 0.769 1.00 0.97 O ATOM 172 CB ARG A 36 -5.158 -2.476 1.492 1.00 1.30 C ATOM 173 CG ARG A 36 -4.108 -1.750 2.277 1.00 2.08 C ATOM 174 CD ARG A 36 -4.100 -0.310 1.866 1.00 1.96 C ATOM 175 NE ARG A 36 -5.441 0.272 1.864 1.00 2.69 N ATOM 176 CZ ARG A 36 -5.705 1.558 2.096 1.00 3.46 C ATOM 177 NH1 ARG A 36 -4.729 2.397 2.423 1.00 3.76 N ATOM 178 NH2 ARG A 36 -6.944 2.012 1.996 1.00 4.32 N ATOM 0 H ARG A 36 -6.564 -4.357 1.968 1.00 0.85 H new ATOM 0 HA ARG A 36 -4.730 -3.897 -0.042 1.00 0.99 H new ATOM 0 HB2 ARG A 36 -5.407 -1.885 0.611 1.00 1.30 H new ATOM 0 HB3 ARG A 36 -6.063 -2.543 2.096 1.00 1.30 H new ATOM 0 HG2 ARG A 36 -4.310 -1.836 3.345 1.00 2.08 H new ATOM 0 HG3 ARG A 36 -3.130 -2.197 2.101 1.00 2.08 H new ATOM 0 HD2 ARG A 36 -3.461 0.256 2.544 1.00 1.96 H new ATOM 0 HD3 ARG A 36 -3.666 -0.221 0.870 1.00 1.96 H new ATOM 0 HE ARG A 36 -6.228 -0.348 1.672 1.00 2.69 H new ATOM 0 HH11 ARG A 36 -3.770 2.059 2.498 1.00 3.76 H new ATOM 0 HH12 ARG A 36 -4.939 3.380 2.599 1.00 3.76 H new ATOM 0 HH21 ARG A 36 -7.701 1.377 1.741 1.00 4.32 H new ATOM 0 HH22 ARG A 36 -7.142 2.997 2.174 1.00 4.32 H new ATOM 190 N ARG A 37 -3.277 -4.416 2.852 1.00 0.98 N ATOM 191 CA ARG A 37 -2.013 -4.792 3.450 1.00 1.15 C ATOM 192 C ARG A 37 -1.502 -6.045 2.773 1.00 0.98 C ATOM 193 O ARG A 37 -0.314 -6.179 2.466 1.00 1.10 O ATOM 194 CB ARG A 37 -2.197 -5.044 4.943 1.00 1.43 C ATOM 195 CG ARG A 37 -2.241 -3.775 5.767 1.00 1.65 C ATOM 196 CD ARG A 37 -0.858 -3.158 5.875 1.00 2.38 C ATOM 197 NE ARG A 37 -0.710 -1.977 5.032 1.00 2.87 N ATOM 198 CZ ARG A 37 -0.430 -0.765 5.500 1.00 3.44 C ATOM 199 NH1 ARG A 37 -0.393 -0.559 6.809 1.00 3.74 N ATOM 200 NH2 ARG A 37 -0.195 0.234 4.661 1.00 4.10 N ATOM 0 H ARG A 37 -4.043 -4.293 3.515 1.00 0.98 H new ATOM 0 HA ARG A 37 -1.292 -3.985 3.320 1.00 1.15 H new ATOM 0 HB2 ARG A 37 -3.121 -5.601 5.098 1.00 1.43 H new ATOM 0 HB3 ARG A 37 -1.381 -5.672 5.301 1.00 1.43 H new ATOM 0 HG2 ARG A 37 -2.928 -3.063 5.310 1.00 1.65 H new ATOM 0 HG3 ARG A 37 -2.625 -3.995 6.763 1.00 1.65 H new ATOM 0 HD2 ARG A 37 -0.664 -2.887 6.913 1.00 2.38 H new ATOM 0 HD3 ARG A 37 -0.109 -3.899 5.593 1.00 2.38 H new ATOM 0 HE ARG A 37 -0.828 -2.088 4.025 1.00 2.87 H new ATOM 0 HH11 ARG A 37 -0.579 -1.329 7.452 1.00 3.74 H new ATOM 0 HH12 ARG A 37 -0.179 0.369 7.173 1.00 3.74 H new ATOM 0 HH21 ARG A 37 -0.229 0.073 3.654 1.00 4.10 H new ATOM 0 HH22 ARG A 37 0.020 1.163 5.022 1.00 4.10 H new ATOM 212 N GLN A 38 -2.427 -6.948 2.527 1.00 0.83 N ATOM 213 CA GLN A 38 -2.119 -8.202 1.883 1.00 0.84 C ATOM 214 C GLN A 38 -1.743 -7.978 0.445 1.00 0.68 C ATOM 215 O GLN A 38 -0.941 -8.700 -0.104 1.00 0.73 O ATOM 216 CB GLN A 38 -3.303 -9.144 1.949 1.00 0.91 C ATOM 217 CG GLN A 38 -3.642 -9.558 3.355 1.00 1.48 C ATOM 218 CD GLN A 38 -4.599 -8.596 4.038 1.00 1.79 C ATOM 219 OE1 GLN A 38 -4.637 -7.406 3.726 1.00 2.13 O ATOM 220 NE2 GLN A 38 -5.373 -9.101 4.984 1.00 2.29 N ATOM 0 H GLN A 38 -3.411 -6.832 2.768 1.00 0.83 H new ATOM 0 HA GLN A 38 -1.277 -8.650 2.411 1.00 0.84 H new ATOM 0 HB2 GLN A 38 -4.170 -8.662 1.498 1.00 0.91 H new ATOM 0 HB3 GLN A 38 -3.088 -10.033 1.356 1.00 0.91 H new ATOM 0 HG2 GLN A 38 -4.085 -10.554 3.339 1.00 1.48 H new ATOM 0 HG3 GLN A 38 -2.725 -9.627 3.940 1.00 1.48 H new ATOM 0 HE21 GLN A 38 -5.314 -10.093 5.216 1.00 2.29 H new ATOM 0 HE22 GLN A 38 -6.029 -8.499 5.482 1.00 2.29 H new ATOM 228 N MET A 39 -2.339 -6.990 -0.174 1.00 0.59 N ATOM 229 CA MET A 39 -2.023 -6.704 -1.552 1.00 0.57 C ATOM 230 C MET A 39 -0.538 -6.454 -1.667 1.00 0.45 C ATOM 231 O MET A 39 0.175 -7.176 -2.354 1.00 0.46 O ATOM 232 CB MET A 39 -2.808 -5.495 -2.053 1.00 0.72 C ATOM 233 CG MET A 39 -4.307 -5.684 -1.961 1.00 0.86 C ATOM 234 SD MET A 39 -5.212 -4.147 -2.226 1.00 1.35 S ATOM 235 CE MET A 39 -6.820 -4.592 -1.577 1.00 2.17 C ATOM 0 H MET A 39 -3.037 -6.377 0.247 1.00 0.59 H new ATOM 0 HA MET A 39 -2.303 -7.557 -2.170 1.00 0.57 H new ATOM 0 HB2 MET A 39 -2.522 -4.617 -1.474 1.00 0.72 H new ATOM 0 HB3 MET A 39 -2.535 -5.296 -3.089 1.00 0.72 H new ATOM 0 HG2 MET A 39 -4.623 -6.421 -2.700 1.00 0.86 H new ATOM 0 HG3 MET A 39 -4.560 -6.087 -0.980 1.00 0.86 H new ATOM 0 HE1 MET A 39 -7.593 -4.298 -2.287 1.00 2.17 H new ATOM 0 HE2 MET A 39 -6.863 -5.670 -1.419 1.00 2.17 H new ATOM 0 HE3 MET A 39 -6.984 -4.080 -0.629 1.00 2.17 H new ATOM 245 N LEU A 40 -0.060 -5.460 -0.943 1.00 0.43 N ATOM 246 CA LEU A 40 1.346 -5.136 -0.980 1.00 0.39 C ATOM 247 C LEU A 40 2.176 -6.358 -0.629 1.00 0.32 C ATOM 248 O LEU A 40 2.996 -6.813 -1.424 1.00 0.33 O ATOM 249 CB LEU A 40 1.644 -3.992 -0.027 1.00 0.51 C ATOM 250 CG LEU A 40 0.998 -2.670 -0.425 1.00 0.73 C ATOM 251 CD1 LEU A 40 1.386 -2.300 -1.846 1.00 1.45 C ATOM 252 CD2 LEU A 40 -0.514 -2.752 -0.290 1.00 0.91 C ATOM 0 H LEU A 40 -0.621 -4.870 -0.329 1.00 0.43 H new ATOM 0 HA LEU A 40 1.610 -4.821 -1.990 1.00 0.39 H new ATOM 0 HB2 LEU A 40 1.302 -4.266 0.971 1.00 0.51 H new ATOM 0 HB3 LEU A 40 2.724 -3.854 0.032 1.00 0.51 H new ATOM 0 HG LEU A 40 1.360 -1.892 0.247 1.00 0.73 H new ATOM 0 HD11 LEU A 40 0.917 -1.354 -2.116 1.00 1.45 H new ATOM 0 HD12 LEU A 40 2.469 -2.201 -1.913 1.00 1.45 H new ATOM 0 HD13 LEU A 40 1.050 -3.080 -2.530 1.00 1.45 H new ATOM 0 HD21 LEU A 40 -0.957 -1.799 -0.579 1.00 0.91 H new ATOM 0 HD22 LEU A 40 -0.895 -3.541 -0.939 1.00 0.91 H new ATOM 0 HD23 LEU A 40 -0.775 -2.975 0.744 1.00 0.91 H new ATOM 260 N LEU A 41 1.937 -6.911 0.549 1.00 0.34 N ATOM 261 CA LEU A 41 2.676 -8.078 0.995 1.00 0.37 C ATOM 262 C LEU A 41 2.574 -9.212 -0.013 1.00 0.36 C ATOM 263 O LEU A 41 3.543 -9.928 -0.256 1.00 0.45 O ATOM 264 CB LEU A 41 2.172 -8.529 2.362 1.00 0.46 C ATOM 265 CG LEU A 41 2.918 -7.913 3.542 1.00 0.61 C ATOM 266 CD1 LEU A 41 4.106 -8.778 3.931 1.00 0.99 C ATOM 267 CD2 LEU A 41 3.389 -6.512 3.185 1.00 0.91 C ATOM 0 H LEU A 41 1.239 -6.571 1.211 1.00 0.34 H new ATOM 0 HA LEU A 41 3.727 -7.803 1.081 1.00 0.37 H new ATOM 0 HB2 LEU A 41 1.114 -8.280 2.446 1.00 0.46 H new ATOM 0 HB3 LEU A 41 2.250 -9.614 2.425 1.00 0.46 H new ATOM 0 HG LEU A 41 2.238 -7.855 4.392 1.00 0.61 H new ATOM 0 HD11 LEU A 41 4.626 -8.324 4.774 1.00 0.99 H new ATOM 0 HD12 LEU A 41 3.756 -9.771 4.213 1.00 0.99 H new ATOM 0 HD13 LEU A 41 4.788 -8.860 3.085 1.00 0.99 H new ATOM 0 HD21 LEU A 41 3.920 -6.080 4.033 1.00 0.91 H new ATOM 0 HD22 LEU A 41 4.057 -6.561 2.325 1.00 0.91 H new ATOM 0 HD23 LEU A 41 2.528 -5.890 2.941 1.00 0.91 H new ATOM 275 N LYS A 42 1.403 -9.382 -0.591 1.00 0.40 N ATOM 276 CA LYS A 42 1.186 -10.424 -1.582 1.00 0.48 C ATOM 277 C LYS A 42 1.759 -10.004 -2.929 1.00 0.46 C ATOM 278 O LYS A 42 2.034 -10.836 -3.795 1.00 0.55 O ATOM 279 CB LYS A 42 -0.302 -10.728 -1.710 1.00 0.59 C ATOM 280 CG LYS A 42 -0.875 -11.483 -0.519 1.00 0.75 C ATOM 281 CD LYS A 42 -0.134 -11.179 0.780 1.00 0.98 C ATOM 282 CE LYS A 42 -0.842 -11.789 1.977 1.00 1.27 C ATOM 283 NZ LYS A 42 -0.044 -11.659 3.222 1.00 1.83 N ATOM 0 H LYS A 42 0.581 -8.811 -0.393 1.00 0.40 H new ATOM 0 HA LYS A 42 1.700 -11.328 -1.255 1.00 0.48 H new ATOM 0 HB2 LYS A 42 -0.846 -9.792 -1.832 1.00 0.59 H new ATOM 0 HB3 LYS A 42 -0.468 -11.313 -2.614 1.00 0.59 H new ATOM 0 HG2 LYS A 42 -1.927 -11.224 -0.402 1.00 0.75 H new ATOM 0 HG3 LYS A 42 -0.830 -12.554 -0.717 1.00 0.75 H new ATOM 0 HD2 LYS A 42 0.883 -11.567 0.720 1.00 0.98 H new ATOM 0 HD3 LYS A 42 -0.056 -10.100 0.912 1.00 0.98 H new ATOM 0 HE2 LYS A 42 -1.808 -11.303 2.113 1.00 1.27 H new ATOM 0 HE3 LYS A 42 -1.041 -12.843 1.782 1.00 1.27 H new ATOM 0 HZ1 LYS A 42 -0.564 -12.088 4.014 1.00 1.83 H new ATOM 0 HZ2 LYS A 42 0.868 -12.145 3.102 1.00 1.83 H new ATOM 0 HZ3 LYS A 42 0.124 -10.653 3.423 1.00 1.83 H new ATOM 297 N TYR A 43 1.946 -8.712 -3.101 1.00 0.40 N ATOM 298 CA TYR A 43 2.485 -8.180 -4.341 1.00 0.42 C ATOM 299 C TYR A 43 4.004 -8.121 -4.282 1.00 0.42 C ATOM 300 O TYR A 43 4.682 -8.176 -5.310 1.00 0.55 O ATOM 301 CB TYR A 43 1.910 -6.788 -4.614 1.00 0.45 C ATOM 302 CG TYR A 43 0.740 -6.791 -5.579 1.00 0.54 C ATOM 303 CD1 TYR A 43 0.946 -6.667 -6.947 1.00 0.77 C ATOM 304 CD2 TYR A 43 -0.566 -6.911 -5.122 1.00 0.71 C ATOM 305 CE1 TYR A 43 -0.117 -6.665 -7.829 1.00 0.96 C ATOM 306 CE2 TYR A 43 -1.631 -6.912 -5.998 1.00 0.86 C ATOM 307 CZ TYR A 43 -1.403 -6.787 -7.348 1.00 0.93 C ATOM 308 OH TYR A 43 -2.468 -6.785 -8.222 1.00 1.17 O ATOM 0 H TYR A 43 1.733 -8.006 -2.396 1.00 0.40 H new ATOM 0 HA TYR A 43 2.197 -8.844 -5.156 1.00 0.42 H new ATOM 0 HB2 TYR A 43 1.591 -6.345 -3.671 1.00 0.45 H new ATOM 0 HB3 TYR A 43 2.698 -6.151 -5.015 1.00 0.45 H new ATOM 0 HD1 TYR A 43 1.952 -6.571 -7.327 1.00 0.77 H new ATOM 0 HD2 TYR A 43 -0.751 -7.005 -4.062 1.00 0.71 H new ATOM 0 HE1 TYR A 43 0.059 -6.568 -8.890 1.00 0.96 H new ATOM 0 HE2 TYR A 43 -2.640 -7.011 -5.625 1.00 0.86 H new ATOM 0 HH TYR A 43 -3.304 -6.881 -7.719 1.00 1.17 H new ATOM 318 N MET A 44 4.535 -8.017 -3.075 1.00 0.34 N ATOM 319 CA MET A 44 5.980 -7.935 -2.880 1.00 0.40 C ATOM 320 C MET A 44 6.522 -9.186 -2.209 1.00 0.39 C ATOM 321 O MET A 44 7.619 -9.656 -2.526 1.00 0.52 O ATOM 322 CB MET A 44 6.315 -6.720 -2.028 1.00 0.42 C ATOM 323 CG MET A 44 5.762 -6.819 -0.616 1.00 0.44 C ATOM 324 SD MET A 44 5.760 -5.234 0.239 1.00 0.96 S ATOM 325 CE MET A 44 5.036 -4.185 -1.025 1.00 1.37 C ATOM 0 H MET A 44 3.990 -7.987 -2.213 1.00 0.34 H new ATOM 0 HA MET A 44 6.446 -7.844 -3.861 1.00 0.40 H new ATOM 0 HB2 MET A 44 7.398 -6.602 -1.982 1.00 0.42 H new ATOM 0 HB3 MET A 44 5.917 -5.825 -2.507 1.00 0.42 H new ATOM 0 HG2 MET A 44 4.745 -7.208 -0.655 1.00 0.44 H new ATOM 0 HG3 MET A 44 6.356 -7.534 -0.047 1.00 0.44 H new ATOM 0 HE1 MET A 44 4.592 -3.306 -0.558 1.00 1.37 H new ATOM 0 HE2 MET A 44 5.810 -3.872 -1.725 1.00 1.37 H new ATOM 0 HE3 MET A 44 4.265 -4.740 -1.561 1.00 1.37 H new ATOM 335 N GLY A 45 5.755 -9.717 -1.279 1.00 0.32 N ATOM 336 CA GLY A 45 6.172 -10.899 -0.564 1.00 0.40 C ATOM 337 C GLY A 45 6.992 -10.547 0.649 1.00 0.37 C ATOM 338 O GLY A 45 8.001 -11.190 0.947 1.00 0.51 O ATOM 0 H GLY A 45 4.844 -9.349 -1.004 1.00 0.32 H new ATOM 0 HA2 GLY A 45 5.295 -11.470 -0.259 1.00 0.40 H new ATOM 0 HA3 GLY A 45 6.755 -11.540 -1.226 1.00 0.40 H new ATOM 342 N GLY A 46 6.558 -9.522 1.357 1.00 0.32 N ATOM 343 CA GLY A 46 7.269 -9.089 2.530 1.00 0.40 C ATOM 344 C GLY A 46 7.161 -7.599 2.710 1.00 0.32 C ATOM 345 O GLY A 46 7.587 -6.835 1.849 1.00 0.30 O ATOM 0 H GLY A 46 5.722 -8.981 1.137 1.00 0.32 H new ATOM 0 HA2 GLY A 46 6.869 -9.594 3.409 1.00 0.40 H new ATOM 0 HA3 GLY A 46 8.318 -9.373 2.449 1.00 0.40 H new ATOM 349 N LEU A 47 6.580 -7.177 3.816 1.00 0.33 N ATOM 350 CA LEU A 47 6.416 -5.763 4.079 1.00 0.32 C ATOM 351 C LEU A 47 7.689 -5.027 3.735 1.00 0.29 C ATOM 352 O LEU A 47 7.658 -3.898 3.267 1.00 0.30 O ATOM 353 CB LEU A 47 6.043 -5.530 5.534 1.00 0.43 C ATOM 354 CG LEU A 47 6.019 -4.069 5.983 1.00 0.67 C ATOM 355 CD1 LEU A 47 5.169 -3.232 5.049 1.00 1.30 C ATOM 356 CD2 LEU A 47 5.511 -3.964 7.409 1.00 1.21 C ATOM 0 H LEU A 47 6.215 -7.791 4.544 1.00 0.33 H new ATOM 0 HA LEU A 47 5.607 -5.381 3.456 1.00 0.32 H new ATOM 0 HB2 LEU A 47 5.058 -5.962 5.712 1.00 0.43 H new ATOM 0 HB3 LEU A 47 6.748 -6.073 6.163 1.00 0.43 H new ATOM 0 HG LEU A 47 7.038 -3.682 5.949 1.00 0.67 H new ATOM 0 HD11 LEU A 47 5.167 -2.196 5.389 1.00 1.30 H new ATOM 0 HD12 LEU A 47 5.579 -3.282 4.040 1.00 1.30 H new ATOM 0 HD13 LEU A 47 4.148 -3.614 5.045 1.00 1.30 H new ATOM 0 HD21 LEU A 47 5.499 -2.918 7.715 1.00 1.21 H new ATOM 0 HD22 LEU A 47 4.501 -4.370 7.466 1.00 1.21 H new ATOM 0 HD23 LEU A 47 6.167 -4.529 8.071 1.00 1.21 H new ATOM 364 N GLN A 48 8.810 -5.680 3.963 1.00 0.36 N ATOM 365 CA GLN A 48 10.099 -5.101 3.656 1.00 0.41 C ATOM 366 C GLN A 48 10.042 -4.413 2.305 1.00 0.36 C ATOM 367 O GLN A 48 10.458 -3.262 2.149 1.00 0.38 O ATOM 368 CB GLN A 48 11.156 -6.193 3.607 1.00 0.57 C ATOM 369 CG GLN A 48 12.574 -5.663 3.542 1.00 0.76 C ATOM 370 CD GLN A 48 12.925 -4.828 4.753 1.00 1.41 C ATOM 371 OE1 GLN A 48 13.395 -5.483 5.800 1.00 2.15 O flip ATOM 372 NE2 GLN A 48 12.757 -3.603 4.755 1.00 2.02 N flip ATOM 0 H GLN A 48 8.853 -6.618 4.362 1.00 0.36 H new ATOM 0 HA GLN A 48 10.354 -4.377 4.430 1.00 0.41 H new ATOM 0 HB2 GLN A 48 11.054 -6.826 4.489 1.00 0.57 H new ATOM 0 HB3 GLN A 48 10.973 -6.825 2.738 1.00 0.57 H new ATOM 0 HG2 GLN A 48 13.270 -6.499 3.464 1.00 0.76 H new ATOM 0 HG3 GLN A 48 12.695 -5.062 2.641 1.00 0.76 H new ATOM 0 HE21 GLN A 48 12.392 -3.137 3.925 1.00 2.02 H new ATOM 0 HE22 GLN A 48 12.984 -3.058 5.587 1.00 2.02 H new ATOM 380 N GLY A 49 9.492 -5.127 1.339 1.00 0.44 N ATOM 381 CA GLY A 49 9.390 -4.598 -0.001 1.00 0.51 C ATOM 382 C GLY A 49 8.640 -3.296 0.006 1.00 0.45 C ATOM 383 O GLY A 49 8.943 -2.376 -0.755 1.00 0.55 O ATOM 0 H GLY A 49 9.113 -6.066 1.460 1.00 0.44 H new ATOM 0 HA2 GLY A 49 10.386 -4.449 -0.417 1.00 0.51 H new ATOM 0 HA3 GLY A 49 8.880 -5.315 -0.644 1.00 0.51 H new ATOM 387 N LEU A 50 7.675 -3.222 0.896 1.00 0.37 N ATOM 388 CA LEU A 50 6.858 -2.041 1.047 1.00 0.43 C ATOM 389 C LEU A 50 7.639 -0.985 1.813 1.00 0.40 C ATOM 390 O LEU A 50 7.769 0.151 1.372 1.00 0.56 O ATOM 391 CB LEU A 50 5.559 -2.394 1.762 1.00 0.46 C ATOM 392 CG LEU A 50 4.847 -1.220 2.413 1.00 0.53 C ATOM 393 CD1 LEU A 50 4.724 -0.060 1.436 1.00 0.70 C ATOM 394 CD2 LEU A 50 3.474 -1.642 2.917 1.00 0.59 C ATOM 0 H LEU A 50 7.436 -3.980 1.535 1.00 0.37 H new ATOM 0 HA LEU A 50 6.601 -1.640 0.066 1.00 0.43 H new ATOM 0 HB2 LEU A 50 4.882 -2.859 1.045 1.00 0.46 H new ATOM 0 HB3 LEU A 50 5.774 -3.140 2.528 1.00 0.46 H new ATOM 0 HG LEU A 50 5.440 -0.889 3.265 1.00 0.53 H new ATOM 0 HD11 LEU A 50 4.211 0.771 1.921 1.00 0.70 H new ATOM 0 HD12 LEU A 50 5.718 0.259 1.123 1.00 0.70 H new ATOM 0 HD13 LEU A 50 4.154 -0.378 0.563 1.00 0.70 H new ATOM 0 HD21 LEU A 50 2.978 -0.789 3.380 1.00 0.59 H new ATOM 0 HD22 LEU A 50 2.874 -2.000 2.081 1.00 0.59 H new ATOM 0 HD23 LEU A 50 3.585 -2.440 3.652 1.00 0.59 H new ATOM 402 N ARG A 51 8.183 -1.374 2.951 1.00 0.31 N ATOM 403 CA ARG A 51 8.971 -0.468 3.765 1.00 0.40 C ATOM 404 C ARG A 51 10.037 0.182 2.913 1.00 0.42 C ATOM 405 O ARG A 51 10.448 1.308 3.160 1.00 0.61 O ATOM 406 CB ARG A 51 9.603 -1.227 4.922 1.00 0.46 C ATOM 407 CG ARG A 51 8.587 -1.981 5.753 1.00 0.70 C ATOM 408 CD ARG A 51 8.562 -1.494 7.192 1.00 0.88 C ATOM 409 NE ARG A 51 9.892 -1.493 7.806 1.00 1.60 N ATOM 410 CZ ARG A 51 10.105 -1.467 9.120 1.00 2.23 C ATOM 411 NH1 ARG A 51 9.081 -1.470 9.958 1.00 2.53 N ATOM 412 NH2 ARG A 51 11.343 -1.446 9.591 1.00 3.08 N ATOM 0 H ARG A 51 8.093 -2.315 3.334 1.00 0.31 H new ATOM 0 HA ARG A 51 8.324 0.309 4.173 1.00 0.40 H new ATOM 0 HB2 ARG A 51 10.339 -1.929 4.531 1.00 0.46 H new ATOM 0 HB3 ARG A 51 10.140 -0.526 5.561 1.00 0.46 H new ATOM 0 HG2 ARG A 51 7.597 -1.863 5.312 1.00 0.70 H new ATOM 0 HG3 ARG A 51 8.820 -3.046 5.734 1.00 0.70 H new ATOM 0 HD2 ARG A 51 8.150 -0.486 7.224 1.00 0.88 H new ATOM 0 HD3 ARG A 51 7.896 -2.129 7.776 1.00 0.88 H new ATOM 0 HE ARG A 51 10.704 -1.513 7.189 1.00 1.60 H new ATOM 0 HH11 ARG A 51 8.127 -1.492 9.598 1.00 2.53 H new ATOM 0 HH12 ARG A 51 9.246 -1.450 10.964 1.00 2.53 H new ATOM 0 HH21 ARG A 51 12.134 -1.450 8.947 1.00 3.08 H new ATOM 0 HH22 ARG A 51 11.505 -1.426 10.598 1.00 3.08 H new ATOM 424 N ASN A 52 10.473 -0.537 1.902 1.00 0.40 N ATOM 425 CA ASN A 52 11.480 -0.029 0.991 1.00 0.51 C ATOM 426 C ASN A 52 10.818 0.649 -0.184 1.00 0.47 C ATOM 427 O ASN A 52 11.417 1.475 -0.871 1.00 0.65 O ATOM 428 CB ASN A 52 12.361 -1.156 0.487 1.00 0.68 C ATOM 429 CG ASN A 52 13.414 -1.550 1.495 1.00 1.02 C ATOM 430 OD1 ASN A 52 13.001 -2.300 2.501 1.00 1.76 O flip ATOM 431 ND2 ASN A 52 14.583 -1.184 1.372 1.00 1.39 N flip ATOM 0 H ASN A 52 10.146 -1.479 1.688 1.00 0.40 H new ATOM 0 HA ASN A 52 12.097 0.690 1.530 1.00 0.51 H new ATOM 0 HB2 ASN A 52 11.742 -2.022 0.253 1.00 0.68 H new ATOM 0 HB3 ASN A 52 12.845 -0.850 -0.441 1.00 0.68 H new ATOM 0 HD21 ASN A 52 14.855 -0.605 0.578 1.00 1.39 H new ATOM 0 HD22 ASN A 52 15.279 -1.460 2.064 1.00 1.39 H new ATOM 437 N ALA A 53 9.567 0.308 -0.396 1.00 0.39 N ATOM 438 CA ALA A 53 8.812 0.865 -1.493 1.00 0.35 C ATOM 439 C ALA A 53 8.199 2.194 -1.115 1.00 0.32 C ATOM 440 O ALA A 53 7.719 2.381 0.001 1.00 0.50 O ATOM 441 CB ALA A 53 7.722 -0.096 -1.931 1.00 0.38 C ATOM 0 H ALA A 53 9.050 -0.356 0.180 1.00 0.39 H new ATOM 0 HA ALA A 53 9.502 1.026 -2.322 1.00 0.35 H new ATOM 0 HB1 ALA A 53 7.163 0.341 -2.759 1.00 0.38 H new ATOM 0 HB2 ALA A 53 8.172 -1.035 -2.253 1.00 0.38 H new ATOM 0 HB3 ALA A 53 7.046 -0.285 -1.097 1.00 0.38 H new ATOM 447 N SER A 54 8.259 3.131 -2.032 1.00 0.27 N ATOM 448 CA SER A 54 7.672 4.424 -1.824 1.00 0.28 C ATOM 449 C SER A 54 6.436 4.498 -2.694 1.00 0.22 C ATOM 450 O SER A 54 6.156 3.567 -3.459 1.00 0.26 O ATOM 451 CB SER A 54 8.658 5.538 -2.177 1.00 0.38 C ATOM 452 OG SER A 54 9.894 5.363 -1.498 1.00 0.86 O ATOM 0 H SER A 54 8.715 3.015 -2.937 1.00 0.27 H new ATOM 0 HA SER A 54 7.410 4.560 -0.775 1.00 0.28 H new ATOM 0 HB2 SER A 54 8.829 5.548 -3.253 1.00 0.38 H new ATOM 0 HB3 SER A 54 8.229 6.505 -1.913 1.00 0.38 H new ATOM 0 HG SER A 54 10.507 6.087 -1.743 1.00 0.86 H new ATOM 458 N VAL A 55 5.706 5.578 -2.599 1.00 0.23 N ATOM 459 CA VAL A 55 4.504 5.727 -3.385 1.00 0.23 C ATOM 460 C VAL A 55 4.758 5.245 -4.802 1.00 0.24 C ATOM 461 O VAL A 55 3.919 4.588 -5.417 1.00 0.28 O ATOM 462 CB VAL A 55 4.064 7.192 -3.429 1.00 0.30 C ATOM 463 CG1 VAL A 55 3.465 7.519 -4.785 1.00 0.37 C ATOM 464 CG2 VAL A 55 3.083 7.497 -2.312 1.00 0.35 C ATOM 0 H VAL A 55 5.919 6.366 -1.988 1.00 0.23 H new ATOM 0 HA VAL A 55 3.716 5.133 -2.923 1.00 0.23 H new ATOM 0 HB VAL A 55 4.941 7.822 -3.279 1.00 0.30 H new ATOM 0 HG11 VAL A 55 3.156 8.564 -4.804 1.00 0.37 H new ATOM 0 HG12 VAL A 55 4.209 7.347 -5.563 1.00 0.37 H new ATOM 0 HG13 VAL A 55 2.599 6.881 -4.964 1.00 0.37 H new ATOM 0 HG21 VAL A 55 2.785 8.544 -2.365 1.00 0.35 H new ATOM 0 HG22 VAL A 55 2.202 6.864 -2.418 1.00 0.35 H new ATOM 0 HG23 VAL A 55 3.556 7.302 -1.349 1.00 0.35 H new ATOM 470 N GLU A 56 5.938 5.558 -5.295 1.00 0.28 N ATOM 471 CA GLU A 56 6.330 5.191 -6.639 1.00 0.36 C ATOM 472 C GLU A 56 5.931 3.758 -6.961 1.00 0.35 C ATOM 473 O GLU A 56 5.199 3.510 -7.918 1.00 0.46 O ATOM 474 CB GLU A 56 7.835 5.361 -6.808 1.00 0.43 C ATOM 475 CG GLU A 56 8.612 5.237 -5.514 1.00 0.55 C ATOM 476 CD GLU A 56 10.101 5.353 -5.722 1.00 1.07 C ATOM 477 OE1 GLU A 56 10.551 6.378 -6.284 1.00 1.37 O ATOM 478 OE2 GLU A 56 10.834 4.417 -5.335 1.00 1.90 O ATOM 0 H GLU A 56 6.650 6.072 -4.777 1.00 0.28 H new ATOM 0 HA GLU A 56 5.810 5.851 -7.333 1.00 0.36 H new ATOM 0 HB2 GLU A 56 8.199 4.613 -7.513 1.00 0.43 H new ATOM 0 HB3 GLU A 56 8.034 6.338 -7.248 1.00 0.43 H new ATOM 0 HG2 GLU A 56 8.284 6.012 -4.821 1.00 0.55 H new ATOM 0 HG3 GLU A 56 8.387 4.277 -5.049 1.00 0.55 H new ATOM 485 N GLU A 57 6.397 2.820 -6.157 1.00 0.29 N ATOM 486 CA GLU A 57 6.078 1.420 -6.367 1.00 0.34 C ATOM 487 C GLU A 57 4.774 1.072 -5.703 1.00 0.30 C ATOM 488 O GLU A 57 3.921 0.401 -6.279 1.00 0.36 O ATOM 489 CB GLU A 57 7.177 0.542 -5.814 1.00 0.39 C ATOM 490 CG GLU A 57 6.658 -0.677 -5.091 1.00 0.71 C ATOM 491 CD GLU A 57 7.754 -1.655 -4.715 1.00 1.09 C ATOM 492 OE1 GLU A 57 8.855 -1.201 -4.333 1.00 1.59 O ATOM 493 OE2 GLU A 57 7.528 -2.885 -4.798 1.00 1.54 O ATOM 0 H GLU A 57 6.997 3.002 -5.353 1.00 0.29 H new ATOM 0 HA GLU A 57 5.988 1.248 -7.440 1.00 0.34 H new ATOM 0 HB2 GLU A 57 7.824 0.223 -6.631 1.00 0.39 H new ATOM 0 HB3 GLU A 57 7.791 1.128 -5.130 1.00 0.39 H new ATOM 0 HG2 GLU A 57 6.135 -0.362 -4.188 1.00 0.71 H new ATOM 0 HG3 GLU A 57 5.928 -1.183 -5.722 1.00 0.71 H new ATOM 500 N ILE A 58 4.634 1.515 -4.481 1.00 0.24 N ATOM 501 CA ILE A 58 3.427 1.269 -3.742 1.00 0.24 C ATOM 502 C ILE A 58 2.237 1.644 -4.607 1.00 0.27 C ATOM 503 O ILE A 58 1.131 1.153 -4.431 1.00 0.36 O ATOM 504 CB ILE A 58 3.395 2.106 -2.460 1.00 0.21 C ATOM 505 CG1 ILE A 58 4.485 1.665 -1.482 1.00 0.27 C ATOM 506 CG2 ILE A 58 2.038 1.990 -1.818 1.00 0.26 C ATOM 507 CD1 ILE A 58 4.731 2.661 -0.368 1.00 0.30 C ATOM 0 H ILE A 58 5.343 2.048 -3.977 1.00 0.24 H new ATOM 0 HA ILE A 58 3.388 0.214 -3.472 1.00 0.24 H new ATOM 0 HB ILE A 58 3.586 3.147 -2.721 1.00 0.21 H new ATOM 0 HG12 ILE A 58 4.206 0.706 -1.047 1.00 0.27 H new ATOM 0 HG13 ILE A 58 5.414 1.508 -2.031 1.00 0.27 H new ATOM 0 HG21 ILE A 58 2.015 2.586 -0.905 1.00 0.26 H new ATOM 0 HG22 ILE A 58 1.277 2.354 -2.508 1.00 0.26 H new ATOM 0 HG23 ILE A 58 1.838 0.946 -1.575 1.00 0.26 H new ATOM 0 HD11 ILE A 58 5.516 2.286 0.289 1.00 0.30 H new ATOM 0 HD12 ILE A 58 5.040 3.615 -0.795 1.00 0.30 H new ATOM 0 HD13 ILE A 58 3.814 2.800 0.205 1.00 0.30 H new ATOM 514 N ALA A 59 2.493 2.527 -5.548 1.00 0.24 N ATOM 515 CA ALA A 59 1.468 3.000 -6.461 1.00 0.28 C ATOM 516 C ALA A 59 1.319 2.083 -7.673 1.00 0.34 C ATOM 517 O ALA A 59 0.803 2.500 -8.710 1.00 0.43 O ATOM 518 CB ALA A 59 1.793 4.413 -6.907 1.00 0.29 C ATOM 0 H ALA A 59 3.414 2.938 -5.704 1.00 0.24 H new ATOM 0 HA ALA A 59 0.516 2.994 -5.930 1.00 0.28 H new ATOM 0 HB1 ALA A 59 1.022 4.765 -7.592 1.00 0.29 H new ATOM 0 HB2 ALA A 59 1.833 5.069 -6.037 1.00 0.29 H new ATOM 0 HB3 ALA A 59 2.759 4.422 -7.412 1.00 0.29 H new ATOM 524 N LYS A 60 1.791 0.848 -7.560 1.00 0.34 N ATOM 525 CA LYS A 60 1.668 -0.101 -8.655 1.00 0.42 C ATOM 526 C LYS A 60 0.893 -1.306 -8.173 1.00 0.42 C ATOM 527 O LYS A 60 1.121 -2.441 -8.606 1.00 0.51 O ATOM 528 CB LYS A 60 3.039 -0.529 -9.164 1.00 0.49 C ATOM 529 CG LYS A 60 3.649 0.438 -10.157 1.00 0.61 C ATOM 530 CD LYS A 60 3.858 1.812 -9.546 1.00 0.60 C ATOM 531 CE LYS A 60 4.830 2.640 -10.372 1.00 0.75 C ATOM 532 NZ LYS A 60 6.219 2.124 -10.273 1.00 1.10 N ATOM 0 H LYS A 60 2.258 0.484 -6.729 1.00 0.34 H new ATOM 0 HA LYS A 60 1.140 0.375 -9.481 1.00 0.42 H new ATOM 0 HB2 LYS A 60 3.714 -0.638 -8.315 1.00 0.49 H new ATOM 0 HB3 LYS A 60 2.953 -1.510 -9.631 1.00 0.49 H new ATOM 0 HG2 LYS A 60 4.604 0.046 -10.507 1.00 0.61 H new ATOM 0 HG3 LYS A 60 3.000 0.522 -11.029 1.00 0.61 H new ATOM 0 HD2 LYS A 60 2.902 2.331 -9.477 1.00 0.60 H new ATOM 0 HD3 LYS A 60 4.238 1.707 -8.530 1.00 0.60 H new ATOM 0 HE2 LYS A 60 4.515 2.636 -11.415 1.00 0.75 H new ATOM 0 HE3 LYS A 60 4.803 3.676 -10.034 1.00 0.75 H new ATOM 0 HZ1 LYS A 60 6.852 2.888 -9.961 1.00 1.10 H new ATOM 0 HZ2 LYS A 60 6.252 1.345 -9.585 1.00 1.10 H new ATOM 0 HZ3 LYS A 60 6.528 1.777 -11.204 1.00 1.10 H new ATOM 546 N VAL A 61 -0.031 -1.047 -7.273 1.00 0.39 N ATOM 547 CA VAL A 61 -0.839 -2.090 -6.689 1.00 0.43 C ATOM 548 C VAL A 61 -2.335 -1.762 -6.790 1.00 0.50 C ATOM 549 O VAL A 61 -2.721 -0.657 -7.183 1.00 0.58 O ATOM 550 CB VAL A 61 -0.432 -2.335 -5.214 1.00 0.43 C ATOM 551 CG1 VAL A 61 0.205 -3.705 -5.043 1.00 0.54 C ATOM 552 CG2 VAL A 61 0.523 -1.259 -4.725 1.00 0.35 C ATOM 0 H VAL A 61 -0.241 -0.110 -6.928 1.00 0.39 H new ATOM 0 HA VAL A 61 -0.660 -3.005 -7.254 1.00 0.43 H new ATOM 0 HB VAL A 61 -1.341 -2.295 -4.614 1.00 0.43 H new ATOM 0 HG11 VAL A 61 0.481 -3.850 -3.999 1.00 0.54 H new ATOM 0 HG12 VAL A 61 -0.505 -4.476 -5.341 1.00 0.54 H new ATOM 0 HG13 VAL A 61 1.097 -3.772 -5.666 1.00 0.54 H new ATOM 0 HG21 VAL A 61 0.792 -1.456 -3.687 1.00 0.35 H new ATOM 0 HG22 VAL A 61 1.423 -1.264 -5.340 1.00 0.35 H new ATOM 0 HG23 VAL A 61 0.040 -0.284 -4.796 1.00 0.35 H new ATOM 558 N PRO A 62 -3.187 -2.721 -6.421 1.00 0.56 N ATOM 559 CA PRO A 62 -4.648 -2.604 -6.467 1.00 0.66 C ATOM 560 C PRO A 62 -5.150 -1.245 -5.997 1.00 0.71 C ATOM 561 O PRO A 62 -5.147 -0.947 -4.798 1.00 1.49 O ATOM 562 CB PRO A 62 -5.114 -3.707 -5.500 1.00 0.75 C ATOM 563 CG PRO A 62 -3.862 -4.169 -4.831 1.00 0.72 C ATOM 564 CD PRO A 62 -2.807 -4.006 -5.869 1.00 0.62 C ATOM 0 HA PRO A 62 -5.030 -2.705 -7.483 1.00 0.66 H new ATOM 0 HB2 PRO A 62 -5.833 -3.323 -4.776 1.00 0.75 H new ATOM 0 HB3 PRO A 62 -5.603 -4.522 -6.033 1.00 0.75 H new ATOM 0 HG2 PRO A 62 -3.642 -3.574 -3.944 1.00 0.72 H new ATOM 0 HG3 PRO A 62 -3.944 -5.206 -4.507 1.00 0.72 H new ATOM 0 HD2 PRO A 62 -1.803 -3.996 -5.444 1.00 0.62 H new ATOM 0 HD3 PRO A 62 -2.830 -4.802 -6.614 1.00 0.62 H new ATOM 572 N GLY A 63 -5.596 -0.429 -6.937 1.00 0.68 N ATOM 573 CA GLY A 63 -6.082 0.885 -6.595 1.00 0.65 C ATOM 574 C GLY A 63 -4.943 1.798 -6.227 1.00 0.48 C ATOM 575 O GLY A 63 -4.962 2.995 -6.530 1.00 0.52 O ATOM 0 H GLY A 63 -5.629 -0.655 -7.931 1.00 0.68 H new ATOM 0 HA2 GLY A 63 -6.633 1.304 -7.437 1.00 0.65 H new ATOM 0 HA3 GLY A 63 -6.781 0.814 -5.761 1.00 0.65 H new ATOM 579 N ILE A 64 -3.936 1.225 -5.590 1.00 0.39 N ATOM 580 CA ILE A 64 -2.771 1.965 -5.182 1.00 0.30 C ATOM 581 C ILE A 64 -2.046 2.471 -6.414 1.00 0.39 C ATOM 582 O ILE A 64 -1.093 1.860 -6.892 1.00 0.41 O ATOM 583 CB ILE A 64 -1.829 1.081 -4.343 1.00 0.30 C ATOM 584 CG1 ILE A 64 -2.618 -0.068 -3.702 1.00 0.36 C ATOM 585 CG2 ILE A 64 -1.123 1.911 -3.284 1.00 0.30 C ATOM 586 CD1 ILE A 64 -1.867 -0.803 -2.616 1.00 0.42 C ATOM 0 H ILE A 64 -3.910 0.235 -5.345 1.00 0.39 H new ATOM 0 HA ILE A 64 -3.084 2.808 -4.566 1.00 0.30 H new ATOM 0 HB ILE A 64 -1.069 0.655 -4.998 1.00 0.30 H new ATOM 0 HG12 ILE A 64 -3.543 0.330 -3.284 1.00 0.36 H new ATOM 0 HG13 ILE A 64 -2.899 -0.779 -4.479 1.00 0.36 H new ATOM 0 HG21 ILE A 64 -0.462 1.270 -2.701 1.00 0.30 H new ATOM 0 HG22 ILE A 64 -0.538 2.694 -3.766 1.00 0.30 H new ATOM 0 HG23 ILE A 64 -1.863 2.365 -2.625 1.00 0.30 H new ATOM 0 HD11 ILE A 64 -2.494 -1.599 -2.215 1.00 0.42 H new ATOM 0 HD12 ILE A 64 -0.956 -1.233 -3.031 1.00 0.42 H new ATOM 0 HD13 ILE A 64 -1.609 -0.107 -1.817 1.00 0.42 H new ATOM 593 N SER A 65 -2.525 3.587 -6.924 1.00 0.58 N ATOM 594 CA SER A 65 -1.963 4.204 -8.109 1.00 0.80 C ATOM 595 C SER A 65 -1.079 5.376 -7.742 1.00 0.98 C ATOM 596 O SER A 65 -0.244 5.819 -8.533 1.00 1.90 O ATOM 597 CB SER A 65 -3.096 4.670 -9.005 1.00 0.75 C ATOM 598 OG SER A 65 -3.438 3.665 -9.946 1.00 1.17 O ATOM 0 H SER A 65 -3.317 4.093 -6.528 1.00 0.58 H new ATOM 0 HA SER A 65 -1.349 3.472 -8.633 1.00 0.80 H new ATOM 0 HB2 SER A 65 -3.967 4.919 -8.399 1.00 0.75 H new ATOM 0 HB3 SER A 65 -2.802 5.580 -9.528 1.00 0.75 H new ATOM 0 HG SER A 65 -4.171 3.984 -10.513 1.00 1.17 H new ATOM 604 N GLN A 66 -1.288 5.886 -6.551 1.00 0.76 N ATOM 605 CA GLN A 66 -0.512 6.994 -6.048 1.00 0.75 C ATOM 606 C GLN A 66 -1.064 7.402 -4.707 1.00 0.61 C ATOM 607 O GLN A 66 -0.359 7.385 -3.706 1.00 0.69 O ATOM 608 CB GLN A 66 -0.561 8.179 -7.011 1.00 0.79 C ATOM 609 CG GLN A 66 0.398 9.303 -6.652 1.00 1.07 C ATOM 610 CD GLN A 66 -0.135 10.190 -5.545 1.00 1.20 C ATOM 611 OE1 GLN A 66 -1.347 10.357 -5.393 1.00 2.04 O ATOM 612 NE2 GLN A 66 0.765 10.770 -4.768 1.00 1.26 N ATOM 0 H GLN A 66 -2.000 5.545 -5.905 1.00 0.76 H new ATOM 0 HA GLN A 66 0.528 6.684 -5.949 1.00 0.75 H new ATOM 0 HB2 GLN A 66 -0.333 7.827 -8.017 1.00 0.79 H new ATOM 0 HB3 GLN A 66 -1.577 8.574 -7.034 1.00 0.79 H new ATOM 0 HG2 GLN A 66 1.353 8.877 -6.344 1.00 1.07 H new ATOM 0 HG3 GLN A 66 0.590 9.909 -7.538 1.00 1.07 H new ATOM 0 HE21 GLN A 66 1.759 10.605 -4.928 1.00 1.26 H new ATOM 0 HE22 GLN A 66 0.465 11.382 -4.009 1.00 1.26 H new ATOM 620 N GLY A 67 -2.350 7.713 -4.683 1.00 0.48 N ATOM 621 CA GLY A 67 -2.961 8.134 -3.437 1.00 0.48 C ATOM 622 C GLY A 67 -2.820 7.073 -2.374 1.00 0.41 C ATOM 623 O GLY A 67 -2.148 7.280 -1.362 1.00 0.55 O ATOM 0 H GLY A 67 -2.975 7.683 -5.489 1.00 0.48 H new ATOM 0 HA2 GLY A 67 -2.496 9.059 -3.095 1.00 0.48 H new ATOM 0 HA3 GLY A 67 -4.017 8.350 -3.601 1.00 0.48 H new ATOM 627 N LEU A 68 -3.434 5.927 -2.610 1.00 0.27 N ATOM 628 CA LEU A 68 -3.328 4.812 -1.697 1.00 0.24 C ATOM 629 C LEU A 68 -1.866 4.608 -1.411 1.00 0.19 C ATOM 630 O LEU A 68 -1.449 4.383 -0.277 1.00 0.19 O ATOM 631 CB LEU A 68 -3.914 3.554 -2.335 1.00 0.27 C ATOM 632 CG LEU A 68 -4.369 2.471 -1.363 1.00 0.33 C ATOM 633 CD1 LEU A 68 -3.336 2.281 -0.276 1.00 0.39 C ATOM 634 CD2 LEU A 68 -5.721 2.820 -0.766 1.00 0.42 C ATOM 0 H LEU A 68 -4.013 5.748 -3.431 1.00 0.27 H new ATOM 0 HA LEU A 68 -3.879 5.013 -0.778 1.00 0.24 H new ATOM 0 HB2 LEU A 68 -4.765 3.844 -2.952 1.00 0.27 H new ATOM 0 HB3 LEU A 68 -3.167 3.126 -3.004 1.00 0.27 H new ATOM 0 HG LEU A 68 -4.474 1.534 -1.909 1.00 0.33 H new ATOM 0 HD11 LEU A 68 -3.671 1.505 0.413 1.00 0.39 H new ATOM 0 HD12 LEU A 68 -2.387 1.984 -0.723 1.00 0.39 H new ATOM 0 HD13 LEU A 68 -3.204 3.216 0.268 1.00 0.39 H new ATOM 0 HD21 LEU A 68 -6.027 2.034 -0.075 1.00 0.42 H new ATOM 0 HD22 LEU A 68 -5.649 3.766 -0.230 1.00 0.42 H new ATOM 0 HD23 LEU A 68 -6.459 2.910 -1.563 1.00 0.42 H new ATOM 642 N ALA A 69 -1.093 4.690 -2.471 1.00 0.19 N ATOM 643 CA ALA A 69 0.340 4.542 -2.367 1.00 0.18 C ATOM 644 C ALA A 69 0.875 5.480 -1.309 1.00 0.15 C ATOM 645 O ALA A 69 1.750 5.114 -0.536 1.00 0.20 O ATOM 646 CB ALA A 69 1.014 4.778 -3.708 1.00 0.24 C ATOM 0 H ALA A 69 -1.435 4.859 -3.417 1.00 0.19 H new ATOM 0 HA ALA A 69 0.567 3.518 -2.070 1.00 0.18 H new ATOM 0 HB1 ALA A 69 2.092 4.660 -3.599 1.00 0.24 H new ATOM 0 HB2 ALA A 69 0.641 4.056 -4.435 1.00 0.24 H new ATOM 0 HB3 ALA A 69 0.793 5.788 -4.054 1.00 0.24 H new ATOM 652 N GLU A 70 0.362 6.697 -1.288 1.00 0.18 N ATOM 653 CA GLU A 70 0.774 7.654 -0.279 1.00 0.21 C ATOM 654 C GLU A 70 0.357 7.098 1.064 1.00 0.21 C ATOM 655 O GLU A 70 1.155 6.964 1.989 1.00 0.25 O ATOM 656 CB GLU A 70 0.107 9.008 -0.510 1.00 0.28 C ATOM 657 CG GLU A 70 0.063 9.418 -1.960 1.00 0.39 C ATOM 658 CD GLU A 70 -0.355 10.858 -2.141 1.00 0.67 C ATOM 659 OE1 GLU A 70 -1.570 11.120 -2.215 1.00 0.81 O ATOM 660 OE2 GLU A 70 0.528 11.742 -2.217 1.00 1.10 O ATOM 0 H GLU A 70 -0.333 7.043 -1.950 1.00 0.18 H new ATOM 0 HA GLU A 70 1.852 7.806 -0.324 1.00 0.21 H new ATOM 0 HB2 GLU A 70 -0.910 8.974 -0.119 1.00 0.28 H new ATOM 0 HB3 GLU A 70 0.642 9.769 0.058 1.00 0.28 H new ATOM 0 HG2 GLU A 70 1.046 9.270 -2.406 1.00 0.39 H new ATOM 0 HG3 GLU A 70 -0.631 8.771 -2.496 1.00 0.39 H new ATOM 667 N LYS A 71 -0.913 6.737 1.122 1.00 0.23 N ATOM 668 CA LYS A 71 -1.516 6.172 2.301 1.00 0.28 C ATOM 669 C LYS A 71 -0.609 5.093 2.875 1.00 0.30 C ATOM 670 O LYS A 71 -0.355 5.024 4.079 1.00 0.41 O ATOM 671 CB LYS A 71 -2.862 5.586 1.889 1.00 0.32 C ATOM 672 CG LYS A 71 -3.735 6.562 1.115 1.00 0.52 C ATOM 673 CD LYS A 71 -3.799 7.919 1.791 1.00 0.42 C ATOM 674 CE LYS A 71 -4.665 8.890 1.004 1.00 0.56 C ATOM 675 NZ LYS A 71 -4.715 10.229 1.642 1.00 1.08 N ATOM 0 H LYS A 71 -1.557 6.832 0.337 1.00 0.23 H new ATOM 0 HA LYS A 71 -1.659 6.930 3.071 1.00 0.28 H new ATOM 0 HB2 LYS A 71 -2.692 4.699 1.278 1.00 0.32 H new ATOM 0 HB3 LYS A 71 -3.397 5.261 2.781 1.00 0.32 H new ATOM 0 HG2 LYS A 71 -3.343 6.677 0.104 1.00 0.52 H new ATOM 0 HG3 LYS A 71 -4.742 6.154 1.022 1.00 0.52 H new ATOM 0 HD2 LYS A 71 -4.199 7.807 2.799 1.00 0.42 H new ATOM 0 HD3 LYS A 71 -2.793 8.325 1.891 1.00 0.42 H new ATOM 0 HE2 LYS A 71 -4.275 8.985 -0.009 1.00 0.56 H new ATOM 0 HE3 LYS A 71 -5.675 8.490 0.920 1.00 0.56 H new ATOM 0 HZ1 LYS A 71 -5.315 10.861 1.075 1.00 1.08 H new ATOM 0 HZ2 LYS A 71 -5.111 10.143 2.600 1.00 1.08 H new ATOM 0 HZ3 LYS A 71 -3.754 10.623 1.699 1.00 1.08 H new ATOM 689 N ILE A 72 -0.130 4.252 1.984 1.00 0.23 N ATOM 690 CA ILE A 72 0.765 3.162 2.336 1.00 0.25 C ATOM 691 C ILE A 72 2.161 3.687 2.592 1.00 0.24 C ATOM 692 O ILE A 72 2.863 3.243 3.500 1.00 0.29 O ATOM 693 CB ILE A 72 0.812 2.132 1.201 1.00 0.25 C ATOM 694 CG1 ILE A 72 -0.570 1.541 1.003 1.00 0.29 C ATOM 695 CG2 ILE A 72 1.833 1.044 1.472 1.00 0.29 C ATOM 696 CD1 ILE A 72 -0.654 0.559 -0.142 1.00 0.34 C ATOM 0 H ILE A 72 -0.349 4.302 0.989 1.00 0.23 H new ATOM 0 HA ILE A 72 0.389 2.688 3.243 1.00 0.25 H new ATOM 0 HB ILE A 72 1.124 2.637 0.287 1.00 0.25 H new ATOM 0 HG12 ILE A 72 -0.876 1.041 1.922 1.00 0.29 H new ATOM 0 HG13 ILE A 72 -1.280 2.350 0.829 1.00 0.29 H new ATOM 0 HG21 ILE A 72 1.836 0.334 0.645 1.00 0.29 H new ATOM 0 HG22 ILE A 72 2.823 1.490 1.571 1.00 0.29 H new ATOM 0 HG23 ILE A 72 1.575 0.525 2.395 1.00 0.29 H new ATOM 0 HD11 ILE A 72 -1.673 0.179 -0.221 1.00 0.34 H new ATOM 0 HD12 ILE A 72 -0.380 1.059 -1.071 1.00 0.34 H new ATOM 0 HD13 ILE A 72 0.030 -0.270 0.039 1.00 0.34 H new ATOM 703 N PHE A 73 2.550 4.650 1.797 1.00 0.22 N ATOM 704 CA PHE A 73 3.860 5.244 1.924 1.00 0.25 C ATOM 705 C PHE A 73 4.099 5.645 3.371 1.00 0.31 C ATOM 706 O PHE A 73 5.080 5.226 3.995 1.00 0.41 O ATOM 707 CB PHE A 73 3.978 6.447 0.993 1.00 0.28 C ATOM 708 CG PHE A 73 5.126 7.353 1.326 1.00 0.34 C ATOM 709 CD1 PHE A 73 6.409 7.052 0.905 1.00 0.54 C ATOM 710 CD2 PHE A 73 4.919 8.505 2.063 1.00 0.54 C ATOM 711 CE1 PHE A 73 7.465 7.883 1.215 1.00 0.66 C ATOM 712 CE2 PHE A 73 5.971 9.338 2.376 1.00 0.66 C ATOM 713 CZ PHE A 73 7.247 9.028 1.952 1.00 0.64 C ATOM 0 H PHE A 73 1.977 5.043 1.050 1.00 0.22 H new ATOM 0 HA PHE A 73 4.621 4.519 1.637 1.00 0.25 H new ATOM 0 HB2 PHE A 73 4.091 6.093 -0.032 1.00 0.28 H new ATOM 0 HB3 PHE A 73 3.051 7.019 1.033 1.00 0.28 H new ATOM 0 HD1 PHE A 73 6.585 6.157 0.327 1.00 0.54 H new ATOM 0 HD2 PHE A 73 3.922 8.754 2.397 1.00 0.54 H new ATOM 0 HE1 PHE A 73 8.462 7.637 0.881 1.00 0.66 H new ATOM 0 HE2 PHE A 73 5.797 10.234 2.953 1.00 0.66 H new ATOM 0 HZ PHE A 73 8.072 9.680 2.197 1.00 0.64 H new ATOM 723 N TRP A 74 3.181 6.438 3.905 1.00 0.34 N ATOM 724 CA TRP A 74 3.281 6.899 5.281 1.00 0.45 C ATOM 725 C TRP A 74 3.311 5.715 6.233 1.00 0.48 C ATOM 726 O TRP A 74 3.753 5.831 7.376 1.00 0.64 O ATOM 727 CB TRP A 74 2.089 7.792 5.645 1.00 0.59 C ATOM 728 CG TRP A 74 1.713 8.787 4.591 1.00 0.71 C ATOM 729 CD1 TRP A 74 0.640 8.729 3.753 1.00 0.90 C ATOM 730 CD2 TRP A 74 2.399 10.001 4.280 1.00 0.88 C ATOM 731 NE1 TRP A 74 0.625 9.826 2.926 1.00 1.04 N ATOM 732 CE2 TRP A 74 1.696 10.624 3.235 1.00 1.04 C ATOM 733 CE3 TRP A 74 3.541 10.615 4.783 1.00 1.09 C ATOM 734 CZ2 TRP A 74 2.100 11.837 2.686 1.00 1.31 C ATOM 735 CZ3 TRP A 74 3.943 11.819 4.239 1.00 1.42 C ATOM 736 CH2 TRP A 74 3.224 12.418 3.199 1.00 1.50 C ATOM 0 H TRP A 74 2.358 6.775 3.405 1.00 0.34 H new ATOM 0 HA TRP A 74 4.203 7.472 5.373 1.00 0.45 H new ATOM 0 HB2 TRP A 74 1.227 7.158 5.853 1.00 0.59 H new ATOM 0 HB3 TRP A 74 2.320 8.327 6.566 1.00 0.59 H new ATOM 0 HD1 TRP A 74 -0.093 7.936 3.741 1.00 0.90 H new ATOM 0 HE1 TRP A 74 -0.068 10.015 2.202 1.00 1.04 H new ATOM 0 HE3 TRP A 74 4.103 10.159 5.584 1.00 1.09 H new ATOM 0 HZ2 TRP A 74 1.545 12.302 1.884 1.00 1.31 H new ATOM 0 HZ3 TRP A 74 4.827 12.306 4.623 1.00 1.42 H new ATOM 0 HH2 TRP A 74 3.565 13.359 2.794 1.00 1.50 H new ATOM 747 N SER A 75 2.847 4.573 5.753 1.00 0.52 N ATOM 748 CA SER A 75 2.782 3.375 6.572 1.00 0.67 C ATOM 749 C SER A 75 4.160 2.942 7.067 1.00 0.76 C ATOM 750 O SER A 75 4.301 2.508 8.208 1.00 1.22 O ATOM 751 CB SER A 75 2.112 2.238 5.798 1.00 0.84 C ATOM 752 OG SER A 75 0.879 2.656 5.228 1.00 1.00 O ATOM 0 H SER A 75 2.509 4.451 4.798 1.00 0.52 H new ATOM 0 HA SER A 75 2.182 3.613 7.450 1.00 0.67 H new ATOM 0 HB2 SER A 75 2.779 1.889 5.010 1.00 0.84 H new ATOM 0 HB3 SER A 75 1.939 1.394 6.465 1.00 0.84 H new ATOM 0 HG SER A 75 0.202 2.732 5.932 1.00 1.00 H new ATOM 758 N LEU A 76 5.174 3.044 6.217 1.00 0.64 N ATOM 759 CA LEU A 76 6.509 2.632 6.609 1.00 0.84 C ATOM 760 C LEU A 76 7.585 3.632 6.206 1.00 1.07 C ATOM 761 O LEU A 76 8.560 3.825 6.934 1.00 1.45 O ATOM 762 CB LEU A 76 6.848 1.272 6.010 1.00 0.92 C ATOM 763 CG LEU A 76 6.156 0.907 4.697 1.00 0.74 C ATOM 764 CD1 LEU A 76 4.689 0.621 4.937 1.00 1.19 C ATOM 765 CD2 LEU A 76 6.336 2.000 3.652 1.00 1.31 C ATOM 0 H LEU A 76 5.097 3.404 5.266 1.00 0.64 H new ATOM 0 HA LEU A 76 6.499 2.575 7.697 1.00 0.84 H new ATOM 0 HB2 LEU A 76 7.925 1.230 5.850 1.00 0.92 H new ATOM 0 HB3 LEU A 76 6.605 0.506 6.747 1.00 0.92 H new ATOM 0 HG LEU A 76 6.625 0.003 4.307 1.00 0.74 H new ATOM 0 HD11 LEU A 76 4.209 0.363 3.993 1.00 1.19 H new ATOM 0 HD12 LEU A 76 4.590 -0.211 5.634 1.00 1.19 H new ATOM 0 HD13 LEU A 76 4.210 1.505 5.357 1.00 1.19 H new ATOM 0 HD21 LEU A 76 5.832 1.709 2.730 1.00 1.31 H new ATOM 0 HD22 LEU A 76 5.907 2.931 4.022 1.00 1.31 H new ATOM 0 HD23 LEU A 76 7.398 2.143 3.455 1.00 1.31 H new