USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=10 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 35 LYS NZ :NH3+ 151:sc= 0.972 (180deg=0) USER MOD Set 1.2: A 38 GLN : amide:sc= -2.45 K(o=-1.5,f=-19!) USER MOD Single : A 39 MET CE :methyl -127:sc= -0.618 (180deg=-2.88!) 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 152:sc= -3.52! (180deg=-5.81!) USER MOD Single : A 48 GLN : amide:sc= -1.29! C(o=-1.3!,f=-9.9!) USER MOD Single : A 52 ASN :FLIP amide:sc= -3.9! C(o=-8.5!,f=-3.9!) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 159:sc= -0.0184 (180deg=-0.529) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 GLN :FLIP amide:sc= -4.94! C(o=-5.9!,f=-4.9!) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 SER OG : rot 75:sc= 0.309 USER MOD ----------------------------------------------------------------- ATOM 146 N LYS A 35 -7.533 -5.184 2.155 1.00 1.11 N ATOM 147 CA LYS A 35 -6.740 -6.253 1.583 1.00 0.99 C ATOM 148 C LYS A 35 -5.393 -5.672 1.205 1.00 0.77 C ATOM 149 O LYS A 35 -4.442 -6.383 0.911 1.00 0.72 O ATOM 150 CB LYS A 35 -7.419 -6.845 0.346 1.00 1.27 C ATOM 151 CG LYS A 35 -8.897 -7.146 0.537 1.00 1.65 C ATOM 152 CD LYS A 35 -9.138 -8.026 1.753 1.00 2.10 C ATOM 153 CE LYS A 35 -8.494 -9.397 1.600 1.00 2.80 C ATOM 154 NZ LYS A 35 -8.410 -10.113 2.898 1.00 3.09 N ATOM 0 HA LYS A 35 -6.628 -7.058 2.310 1.00 0.99 H new ATOM 0 HB2 LYS A 35 -7.305 -6.150 -0.486 1.00 1.27 H new ATOM 0 HB3 LYS A 35 -6.905 -7.764 0.067 1.00 1.27 H new ATOM 0 HG2 LYS A 35 -9.447 -6.212 0.649 1.00 1.65 H new ATOM 0 HG3 LYS A 35 -9.286 -7.640 -0.353 1.00 1.65 H new ATOM 0 HD2 LYS A 35 -8.739 -7.535 2.641 1.00 2.10 H new ATOM 0 HD3 LYS A 35 -10.210 -8.144 1.908 1.00 2.10 H new ATOM 0 HE2 LYS A 35 -9.071 -9.993 0.893 1.00 2.80 H new ATOM 0 HE3 LYS A 35 -7.494 -9.284 1.181 1.00 2.80 H new ATOM 0 HZ1 LYS A 35 -8.447 -11.139 2.732 1.00 3.09 H new ATOM 0 HZ2 LYS A 35 -7.516 -9.871 3.371 1.00 3.09 H new ATOM 0 HZ3 LYS A 35 -9.208 -9.831 3.502 1.00 3.09 H new ATOM 168 N ARG A 36 -5.328 -4.354 1.277 1.00 0.85 N ATOM 169 CA ARG A 36 -4.154 -3.597 0.914 1.00 0.99 C ATOM 170 C ARG A 36 -2.868 -4.218 1.442 1.00 0.92 C ATOM 171 O ARG A 36 -1.997 -4.597 0.663 1.00 0.97 O ATOM 172 CB ARG A 36 -4.318 -2.192 1.472 1.00 1.30 C ATOM 173 CG ARG A 36 -3.758 -1.128 0.579 1.00 2.08 C ATOM 174 CD ARG A 36 -4.836 -0.512 -0.286 1.00 1.96 C ATOM 175 NE ARG A 36 -5.832 0.201 0.511 1.00 2.69 N ATOM 176 CZ ARG A 36 -7.139 0.173 0.265 1.00 3.46 C ATOM 177 NH1 ARG A 36 -7.618 -0.520 -0.758 1.00 3.76 N ATOM 178 NH2 ARG A 36 -7.974 0.847 1.045 1.00 4.32 N ATOM 0 H ARG A 36 -6.105 -3.775 1.595 1.00 0.85 H new ATOM 0 HA ARG A 36 -4.068 -3.588 -0.173 1.00 0.99 H new ATOM 0 HB2 ARG A 36 -5.377 -1.996 1.638 1.00 1.30 H new ATOM 0 HB3 ARG A 36 -3.828 -2.136 2.444 1.00 1.30 H new ATOM 0 HG2 ARG A 36 -3.287 -0.353 1.184 1.00 2.08 H new ATOM 0 HG3 ARG A 36 -2.980 -1.554 -0.054 1.00 2.08 H new ATOM 0 HD2 ARG A 36 -4.381 0.176 -0.999 1.00 1.96 H new ATOM 0 HD3 ARG A 36 -5.327 -1.293 -0.866 1.00 1.96 H new ATOM 0 HE ARG A 36 -5.505 0.753 1.304 1.00 2.69 H new ATOM 0 HH11 ARG A 36 -6.983 -1.038 -1.365 1.00 3.76 H new ATOM 0 HH12 ARG A 36 -8.622 -0.535 -0.938 1.00 3.76 H new ATOM 0 HH21 ARG A 36 -7.614 1.386 1.832 1.00 4.32 H new ATOM 0 HH22 ARG A 36 -8.976 0.826 0.857 1.00 4.32 H new ATOM 190 N ARG A 37 -2.750 -4.345 2.755 1.00 0.98 N ATOM 191 CA ARG A 37 -1.535 -4.913 3.320 1.00 1.15 C ATOM 192 C ARG A 37 -1.220 -6.205 2.593 1.00 0.98 C ATOM 193 O ARG A 37 -0.079 -6.463 2.211 1.00 1.10 O ATOM 194 CB ARG A 37 -1.662 -5.175 4.819 1.00 1.43 C ATOM 195 CG ARG A 37 -2.870 -4.538 5.462 1.00 1.65 C ATOM 196 CD ARG A 37 -4.110 -5.384 5.227 1.00 2.38 C ATOM 197 NE ARG A 37 -3.897 -6.782 5.597 1.00 2.87 N ATOM 198 CZ ARG A 37 -4.871 -7.687 5.723 1.00 3.44 C ATOM 199 NH1 ARG A 37 -6.137 -7.345 5.502 1.00 3.74 N ATOM 200 NH2 ARG A 37 -4.574 -8.930 6.075 1.00 4.10 N ATOM 0 H ARG A 37 -3.460 -4.071 3.434 1.00 0.98 H new ATOM 0 HA ARG A 37 -0.727 -4.192 3.191 1.00 1.15 H new ATOM 0 HB2 ARG A 37 -1.702 -6.251 4.985 1.00 1.43 H new ATOM 0 HB3 ARG A 37 -0.764 -4.808 5.317 1.00 1.43 H new ATOM 0 HG2 ARG A 37 -2.700 -4.422 6.532 1.00 1.65 H new ATOM 0 HG3 ARG A 37 -3.022 -3.539 5.053 1.00 1.65 H new ATOM 0 HD2 ARG A 37 -4.940 -4.978 5.805 1.00 2.38 H new ATOM 0 HD3 ARG A 37 -4.395 -5.326 4.176 1.00 2.38 H new ATOM 0 HE ARG A 37 -2.939 -7.087 5.771 1.00 2.87 H new ATOM 0 HH11 ARG A 37 -6.368 -6.388 5.235 1.00 3.74 H new ATOM 0 HH12 ARG A 37 -6.877 -8.040 5.599 1.00 3.74 H new ATOM 0 HH21 ARG A 37 -3.604 -9.193 6.249 1.00 4.10 H new ATOM 0 HH22 ARG A 37 -5.316 -9.624 6.172 1.00 4.10 H new ATOM 212 N GLN A 38 -2.257 -7.000 2.379 1.00 0.83 N ATOM 213 CA GLN A 38 -2.111 -8.262 1.684 1.00 0.84 C ATOM 214 C GLN A 38 -1.704 -8.014 0.245 1.00 0.68 C ATOM 215 O GLN A 38 -0.855 -8.704 -0.291 1.00 0.73 O ATOM 216 CB GLN A 38 -3.413 -9.055 1.747 1.00 0.91 C ATOM 217 CG GLN A 38 -3.626 -9.720 3.092 1.00 1.48 C ATOM 218 CD GLN A 38 -5.090 -9.959 3.415 1.00 1.79 C ATOM 219 OE1 GLN A 38 -5.969 -9.211 2.986 1.00 2.13 O ATOM 220 NE2 GLN A 38 -5.360 -11.003 4.178 1.00 2.29 N ATOM 0 H GLN A 38 -3.209 -6.790 2.679 1.00 0.83 H new ATOM 0 HA GLN A 38 -1.331 -8.848 2.171 1.00 0.84 H new ATOM 0 HB2 GLN A 38 -4.250 -8.389 1.539 1.00 0.91 H new ATOM 0 HB3 GLN A 38 -3.409 -9.816 0.966 1.00 0.91 H new ATOM 0 HG2 GLN A 38 -3.097 -10.673 3.107 1.00 1.48 H new ATOM 0 HG3 GLN A 38 -3.185 -9.098 3.871 1.00 1.48 H new ATOM 0 HE21 GLN A 38 -4.603 -11.599 4.513 1.00 2.29 H new ATOM 0 HE22 GLN A 38 -6.325 -11.213 4.432 1.00 2.29 H new ATOM 228 N MET A 39 -2.295 -7.009 -0.364 1.00 0.59 N ATOM 229 CA MET A 39 -1.978 -6.669 -1.734 1.00 0.57 C ATOM 230 C MET A 39 -0.489 -6.407 -1.851 1.00 0.45 C ATOM 231 O MET A 39 0.223 -7.124 -2.549 1.00 0.46 O ATOM 232 CB MET A 39 -2.782 -5.445 -2.170 1.00 0.72 C ATOM 233 CG MET A 39 -4.283 -5.669 -2.109 1.00 0.86 C ATOM 234 SD MET A 39 -5.228 -4.134 -2.211 1.00 1.35 S ATOM 235 CE MET A 39 -6.764 -4.741 -2.913 1.00 2.17 C ATOM 0 H MET A 39 -2.999 -6.412 0.069 1.00 0.59 H new ATOM 0 HA MET A 39 -2.244 -7.498 -2.390 1.00 0.57 H new ATOM 0 HB2 MET A 39 -2.520 -4.600 -1.534 1.00 0.72 H new ATOM 0 HB3 MET A 39 -2.501 -5.177 -3.188 1.00 0.72 H new ATOM 0 HG2 MET A 39 -4.580 -6.328 -2.925 1.00 0.86 H new ATOM 0 HG3 MET A 39 -4.531 -6.181 -1.179 1.00 0.86 H new ATOM 0 HE1 MET A 39 -7.013 -4.160 -3.801 1.00 2.17 H new ATOM 0 HE2 MET A 39 -6.650 -5.790 -3.186 1.00 2.17 H new ATOM 0 HE3 MET A 39 -7.564 -4.642 -2.179 1.00 2.17 H new ATOM 245 N LEU A 40 -0.012 -5.412 -1.123 1.00 0.43 N ATOM 246 CA LEU A 40 1.397 -5.084 -1.147 1.00 0.39 C ATOM 247 C LEU A 40 2.220 -6.318 -0.816 1.00 0.32 C ATOM 248 O LEU A 40 3.028 -6.788 -1.618 1.00 0.33 O ATOM 249 CB LEU A 40 1.697 -3.972 -0.149 1.00 0.51 C ATOM 250 CG LEU A 40 1.082 -2.622 -0.498 1.00 0.73 C ATOM 251 CD1 LEU A 40 1.471 -2.199 -1.905 1.00 1.45 C ATOM 252 CD2 LEU A 40 -0.430 -2.664 -0.354 1.00 0.91 C ATOM 0 H LEU A 40 -0.578 -4.822 -0.513 1.00 0.43 H new ATOM 0 HA LEU A 40 1.661 -4.737 -2.146 1.00 0.39 H new ATOM 0 HB2 LEU A 40 1.337 -4.277 0.834 1.00 0.51 H new ATOM 0 HB3 LEU A 40 2.778 -3.854 -0.070 1.00 0.51 H new ATOM 0 HG LEU A 40 1.472 -1.883 0.202 1.00 0.73 H new ATOM 0 HD11 LEU A 40 1.021 -1.233 -2.132 1.00 1.45 H new ATOM 0 HD12 LEU A 40 2.556 -2.119 -1.974 1.00 1.45 H new ATOM 0 HD13 LEU A 40 1.116 -2.942 -2.619 1.00 1.45 H new ATOM 0 HD21 LEU A 40 -0.847 -1.690 -0.608 1.00 0.91 H new ATOM 0 HD22 LEU A 40 -0.839 -3.420 -1.025 1.00 0.91 H new ATOM 0 HD23 LEU A 40 -0.691 -2.913 0.675 1.00 0.91 H new ATOM 260 N LEU A 41 1.979 -6.869 0.362 1.00 0.34 N ATOM 261 CA LEU A 41 2.695 -8.047 0.816 1.00 0.37 C ATOM 262 C LEU A 41 2.595 -9.174 -0.194 1.00 0.36 C ATOM 263 O LEU A 41 3.521 -9.959 -0.349 1.00 0.45 O ATOM 264 CB LEU A 41 2.154 -8.507 2.164 1.00 0.46 C ATOM 265 CG LEU A 41 2.795 -7.823 3.369 1.00 0.61 C ATOM 266 CD1 LEU A 41 4.006 -8.608 3.841 1.00 0.99 C ATOM 267 CD2 LEU A 41 3.194 -6.403 3.012 1.00 0.91 C ATOM 0 H LEU A 41 1.288 -6.516 1.024 1.00 0.34 H new ATOM 0 HA LEU A 41 3.746 -7.779 0.924 1.00 0.37 H new ATOM 0 HB2 LEU A 41 1.079 -8.329 2.190 1.00 0.46 H new ATOM 0 HB3 LEU A 41 2.301 -9.583 2.252 1.00 0.46 H new ATOM 0 HG LEU A 41 2.067 -7.790 4.180 1.00 0.61 H new ATOM 0 HD11 LEU A 41 4.452 -8.107 4.701 1.00 0.99 H new ATOM 0 HD12 LEU A 41 3.699 -9.614 4.126 1.00 0.99 H new ATOM 0 HD13 LEU A 41 4.738 -8.667 3.036 1.00 0.99 H new ATOM 0 HD21 LEU A 41 3.650 -5.924 3.879 1.00 0.91 H new ATOM 0 HD22 LEU A 41 3.909 -6.422 2.190 1.00 0.91 H new ATOM 0 HD23 LEU A 41 2.310 -5.841 2.711 1.00 0.91 H new ATOM 275 N LYS A 42 1.478 -9.250 -0.881 1.00 0.40 N ATOM 276 CA LYS A 42 1.272 -10.290 -1.877 1.00 0.48 C ATOM 277 C LYS A 42 1.905 -9.880 -3.194 1.00 0.46 C ATOM 278 O LYS A 42 2.175 -10.713 -4.063 1.00 0.55 O ATOM 279 CB LYS A 42 -0.220 -10.579 -2.048 1.00 0.59 C ATOM 280 CG LYS A 42 -0.843 -11.288 -0.850 1.00 0.75 C ATOM 281 CD LYS A 42 0.015 -11.158 0.403 1.00 0.98 C ATOM 282 CE LYS A 42 -0.683 -11.742 1.618 1.00 1.27 C ATOM 283 NZ LYS A 42 0.197 -11.748 2.816 1.00 1.83 N ATOM 0 H LYS A 42 0.695 -8.606 -0.772 1.00 0.40 H new ATOM 0 HA LYS A 42 1.752 -11.207 -1.537 1.00 0.48 H new ATOM 0 HB2 LYS A 42 -0.747 -9.640 -2.219 1.00 0.59 H new ATOM 0 HB3 LYS A 42 -0.364 -11.192 -2.938 1.00 0.59 H new ATOM 0 HG2 LYS A 42 -1.832 -10.872 -0.657 1.00 0.75 H new ATOM 0 HG3 LYS A 42 -0.982 -12.343 -1.086 1.00 0.75 H new ATOM 0 HD2 LYS A 42 0.966 -11.668 0.249 1.00 0.98 H new ATOM 0 HD3 LYS A 42 0.242 -10.107 0.583 1.00 0.98 H new ATOM 0 HE2 LYS A 42 -1.583 -11.165 1.832 1.00 1.27 H new ATOM 0 HE3 LYS A 42 -1.003 -12.761 1.398 1.00 1.27 H new ATOM 0 HZ1 LYS A 42 -0.318 -12.155 3.623 1.00 1.83 H new ATOM 0 HZ2 LYS A 42 1.044 -12.320 2.622 1.00 1.83 H new ATOM 0 HZ3 LYS A 42 0.482 -10.774 3.042 1.00 1.83 H new ATOM 297 N TYR A 43 2.129 -8.589 -3.337 1.00 0.40 N ATOM 298 CA TYR A 43 2.749 -8.048 -4.531 1.00 0.42 C ATOM 299 C TYR A 43 4.265 -8.094 -4.411 1.00 0.42 C ATOM 300 O TYR A 43 4.981 -8.271 -5.401 1.00 0.55 O ATOM 301 CB TYR A 43 2.297 -6.607 -4.741 1.00 0.45 C ATOM 302 CG TYR A 43 1.292 -6.440 -5.855 1.00 0.54 C ATOM 303 CD1 TYR A 43 -0.066 -6.623 -5.632 1.00 0.71 C ATOM 304 CD2 TYR A 43 1.706 -6.089 -7.129 1.00 0.77 C ATOM 305 CE1 TYR A 43 -0.982 -6.463 -6.654 1.00 0.86 C ATOM 306 CE2 TYR A 43 0.797 -5.926 -8.155 1.00 0.96 C ATOM 307 CZ TYR A 43 -0.544 -6.113 -7.912 1.00 0.93 C ATOM 308 OH TYR A 43 -1.453 -5.947 -8.934 1.00 1.17 O ATOM 0 H TYR A 43 1.889 -7.889 -2.635 1.00 0.40 H new ATOM 0 HA TYR A 43 2.445 -8.653 -5.385 1.00 0.42 H new ATOM 0 HB2 TYR A 43 1.863 -6.233 -3.814 1.00 0.45 H new ATOM 0 HB3 TYR A 43 3.169 -5.990 -4.956 1.00 0.45 H new ATOM 0 HD1 TYR A 43 -0.411 -6.894 -4.645 1.00 0.71 H new ATOM 0 HD2 TYR A 43 2.758 -5.940 -7.323 1.00 0.77 H new ATOM 0 HE1 TYR A 43 -2.035 -6.612 -6.467 1.00 0.86 H new ATOM 0 HE2 TYR A 43 1.137 -5.653 -9.143 1.00 0.96 H new ATOM 0 HH TYR A 43 -0.980 -5.700 -9.756 1.00 1.17 H new ATOM 318 N MET A 44 4.747 -7.952 -3.187 1.00 0.34 N ATOM 319 CA MET A 44 6.181 -7.951 -2.923 1.00 0.40 C ATOM 320 C MET A 44 6.599 -9.198 -2.163 1.00 0.39 C ATOM 321 O MET A 44 7.713 -9.703 -2.323 1.00 0.52 O ATOM 322 CB MET A 44 6.544 -6.722 -2.106 1.00 0.42 C ATOM 323 CG MET A 44 5.883 -6.718 -0.741 1.00 0.44 C ATOM 324 SD MET A 44 5.958 -5.114 0.069 1.00 0.96 S ATOM 325 CE MET A 44 5.324 -4.052 -1.230 1.00 1.37 C ATOM 0 H MET A 44 4.166 -7.835 -2.357 1.00 0.34 H new ATOM 0 HA MET A 44 6.705 -7.937 -3.879 1.00 0.40 H new ATOM 0 HB2 MET A 44 7.626 -6.678 -1.983 1.00 0.42 H new ATOM 0 HB3 MET A 44 6.249 -5.826 -2.652 1.00 0.42 H new ATOM 0 HG2 MET A 44 4.840 -7.017 -0.847 1.00 0.44 H new ATOM 0 HG3 MET A 44 6.365 -7.462 -0.107 1.00 0.44 H new ATOM 0 HE1 MET A 44 4.847 -3.179 -0.785 1.00 1.37 H new ATOM 0 HE2 MET A 44 6.145 -3.730 -1.870 1.00 1.37 H new ATOM 0 HE3 MET A 44 4.594 -4.601 -1.825 1.00 1.37 H new ATOM 335 N GLY A 45 5.706 -9.682 -1.324 1.00 0.32 N ATOM 336 CA GLY A 45 5.991 -10.859 -0.544 1.00 0.40 C ATOM 337 C GLY A 45 6.793 -10.516 0.685 1.00 0.37 C ATOM 338 O GLY A 45 7.726 -11.232 1.050 1.00 0.51 O ATOM 0 H GLY A 45 4.783 -9.278 -1.168 1.00 0.32 H new ATOM 0 HA2 GLY A 45 5.057 -11.339 -0.250 1.00 0.40 H new ATOM 0 HA3 GLY A 45 6.541 -11.577 -1.152 1.00 0.40 H new ATOM 342 N GLY A 46 6.435 -9.412 1.321 1.00 0.32 N ATOM 343 CA GLY A 46 7.138 -8.984 2.501 1.00 0.40 C ATOM 344 C GLY A 46 6.989 -7.499 2.741 1.00 0.32 C ATOM 345 O GLY A 46 7.412 -6.688 1.918 1.00 0.30 O ATOM 0 H GLY A 46 5.666 -8.805 1.036 1.00 0.32 H new ATOM 0 HA2 GLY A 46 6.762 -9.531 3.366 1.00 0.40 H new ATOM 0 HA3 GLY A 46 8.195 -9.231 2.403 1.00 0.40 H new ATOM 349 N LEU A 47 6.391 -7.135 3.862 1.00 0.33 N ATOM 350 CA LEU A 47 6.179 -5.735 4.181 1.00 0.32 C ATOM 351 C LEU A 47 7.434 -4.929 3.926 1.00 0.29 C ATOM 352 O LEU A 47 7.371 -3.798 3.455 1.00 0.30 O ATOM 353 CB LEU A 47 5.754 -5.576 5.631 1.00 0.43 C ATOM 354 CG LEU A 47 5.623 -4.133 6.116 1.00 0.67 C ATOM 355 CD1 LEU A 47 4.684 -3.349 5.216 1.00 1.30 C ATOM 356 CD2 LEU A 47 5.138 -4.099 7.559 1.00 1.21 C ATOM 0 H LEU A 47 6.045 -7.788 4.565 1.00 0.33 H new ATOM 0 HA LEU A 47 5.385 -5.361 3.535 1.00 0.32 H new ATOM 0 HB2 LEU A 47 4.796 -6.077 5.769 1.00 0.43 H new ATOM 0 HB3 LEU A 47 6.477 -6.091 6.263 1.00 0.43 H new ATOM 0 HG LEU A 47 6.606 -3.664 6.073 1.00 0.67 H new ATOM 0 HD11 LEU A 47 4.604 -2.324 5.578 1.00 1.30 H new ATOM 0 HD12 LEU A 47 5.074 -3.345 4.198 1.00 1.30 H new ATOM 0 HD13 LEU A 47 3.699 -3.815 5.225 1.00 1.30 H new ATOM 0 HD21 LEU A 47 5.050 -3.064 7.889 1.00 1.21 H new ATOM 0 HD22 LEU A 47 4.165 -4.586 7.627 1.00 1.21 H new ATOM 0 HD23 LEU A 47 5.851 -4.623 8.195 1.00 1.21 H new ATOM 364 N GLN A 48 8.575 -5.504 4.243 1.00 0.36 N ATOM 365 CA GLN A 48 9.824 -4.813 4.024 1.00 0.41 C ATOM 366 C GLN A 48 9.815 -4.223 2.632 1.00 0.36 C ATOM 367 O GLN A 48 10.100 -3.046 2.438 1.00 0.38 O ATOM 368 CB GLN A 48 10.998 -5.765 4.166 1.00 0.57 C ATOM 369 CG GLN A 48 12.334 -5.057 4.281 1.00 0.76 C ATOM 370 CD GLN A 48 12.477 -4.283 5.577 1.00 1.41 C ATOM 371 OE1 GLN A 48 11.496 -3.810 6.153 1.00 2.15 O ATOM 372 NE2 GLN A 48 13.700 -4.156 6.047 1.00 2.02 N ATOM 0 H GLN A 48 8.662 -6.436 4.648 1.00 0.36 H new ATOM 0 HA GLN A 48 9.932 -4.024 4.769 1.00 0.41 H new ATOM 0 HB2 GLN A 48 10.847 -6.387 5.048 1.00 0.57 H new ATOM 0 HB3 GLN A 48 11.022 -6.433 3.305 1.00 0.57 H new ATOM 0 HG2 GLN A 48 13.137 -5.791 4.211 1.00 0.76 H new ATOM 0 HG3 GLN A 48 12.452 -4.374 3.440 1.00 0.76 H new ATOM 0 HE21 GLN A 48 14.486 -4.563 5.540 1.00 2.02 H new ATOM 0 HE22 GLN A 48 13.862 -3.651 6.918 1.00 2.02 H new ATOM 380 N GLY A 49 9.433 -5.049 1.669 1.00 0.44 N ATOM 381 CA GLY A 49 9.391 -4.602 0.293 1.00 0.51 C ATOM 382 C GLY A 49 8.569 -3.349 0.184 1.00 0.45 C ATOM 383 O GLY A 49 8.838 -2.465 -0.631 1.00 0.55 O ATOM 0 H GLY A 49 9.152 -6.019 1.816 1.00 0.44 H new ATOM 0 HA2 GLY A 49 10.402 -4.416 -0.068 1.00 0.51 H new ATOM 0 HA3 GLY A 49 8.965 -5.382 -0.338 1.00 0.51 H new ATOM 387 N LEU A 50 7.579 -3.281 1.040 1.00 0.37 N ATOM 388 CA LEU A 50 6.678 -2.155 1.103 1.00 0.43 C ATOM 389 C LEU A 50 7.307 -1.049 1.933 1.00 0.40 C ATOM 390 O LEU A 50 7.022 0.132 1.765 1.00 0.56 O ATOM 391 CB LEU A 50 5.357 -2.606 1.714 1.00 0.46 C ATOM 392 CG LEU A 50 4.490 -1.496 2.278 1.00 0.53 C ATOM 393 CD1 LEU A 50 4.304 -0.386 1.256 1.00 0.70 C ATOM 394 CD2 LEU A 50 3.142 -2.048 2.717 1.00 0.59 C ATOM 0 H LEU A 50 7.373 -4.013 1.720 1.00 0.37 H new ATOM 0 HA LEU A 50 6.488 -1.769 0.101 1.00 0.43 H new ATOM 0 HB2 LEU A 50 4.787 -3.139 0.953 1.00 0.46 H new ATOM 0 HB3 LEU A 50 5.569 -3.319 2.511 1.00 0.46 H new ATOM 0 HG LEU A 50 4.994 -1.076 3.149 1.00 0.53 H new ATOM 0 HD11 LEU A 50 3.679 0.399 1.681 1.00 0.70 H new ATOM 0 HD12 LEU A 50 5.276 0.029 0.988 1.00 0.70 H new ATOM 0 HD13 LEU A 50 3.823 -0.789 0.365 1.00 0.70 H new ATOM 0 HD21 LEU A 50 2.531 -1.240 3.119 1.00 0.59 H new ATOM 0 HD22 LEU A 50 2.635 -2.494 1.861 1.00 0.59 H new ATOM 0 HD23 LEU A 50 3.292 -2.806 3.485 1.00 0.59 H new ATOM 402 N ARG A 51 8.173 -1.467 2.823 1.00 0.31 N ATOM 403 CA ARG A 51 8.883 -0.552 3.696 1.00 0.40 C ATOM 404 C ARG A 51 9.860 0.269 2.897 1.00 0.42 C ATOM 405 O ARG A 51 10.086 1.446 3.174 1.00 0.61 O ATOM 406 CB ARG A 51 9.597 -1.327 4.784 1.00 0.46 C ATOM 407 CG ARG A 51 8.626 -1.965 5.745 1.00 0.70 C ATOM 408 CD ARG A 51 8.811 -1.426 7.150 1.00 0.88 C ATOM 409 NE ARG A 51 10.173 -1.624 7.635 1.00 1.60 N ATOM 410 CZ ARG A 51 10.817 -0.749 8.407 1.00 2.23 C ATOM 411 NH1 ARG A 51 10.236 0.394 8.759 1.00 2.53 N ATOM 412 NH2 ARG A 51 12.047 -1.019 8.828 1.00 3.08 N ATOM 0 H ARG A 51 8.409 -2.449 2.966 1.00 0.31 H new ATOM 0 HA ARG A 51 8.169 0.124 4.165 1.00 0.40 H new ATOM 0 HB2 ARG A 51 10.221 -2.098 4.332 1.00 0.46 H new ATOM 0 HB3 ARG A 51 10.263 -0.658 5.330 1.00 0.46 H new ATOM 0 HG2 ARG A 51 7.605 -1.778 5.412 1.00 0.70 H new ATOM 0 HG3 ARG A 51 8.768 -3.046 5.746 1.00 0.70 H new ATOM 0 HD2 ARG A 51 8.571 -0.363 7.165 1.00 0.88 H new ATOM 0 HD3 ARG A 51 8.111 -1.920 7.823 1.00 0.88 H new ATOM 0 HE ARG A 51 10.659 -2.480 7.368 1.00 1.60 H new ATOM 0 HH11 ARG A 51 9.291 0.606 8.438 1.00 2.53 H new ATOM 0 HH12 ARG A 51 10.735 1.059 9.350 1.00 2.53 H new ATOM 0 HH21 ARG A 51 12.497 -1.894 8.560 1.00 3.08 H new ATOM 0 HH22 ARG A 51 12.542 -0.351 9.419 1.00 3.08 H new ATOM 424 N ASN A 52 10.470 -0.372 1.929 1.00 0.40 N ATOM 425 CA ASN A 52 11.401 0.313 1.045 1.00 0.51 C ATOM 426 C ASN A 52 10.617 0.901 -0.106 1.00 0.47 C ATOM 427 O ASN A 52 10.872 2.020 -0.556 1.00 0.65 O ATOM 428 CB ASN A 52 12.491 -0.623 0.525 1.00 0.68 C ATOM 429 CG ASN A 52 11.953 -1.976 0.124 1.00 1.02 C ATOM 430 OD1 ASN A 52 11.876 -2.875 1.086 1.00 1.76 O flip ATOM 431 ND2 ASN A 52 11.616 -2.215 -1.038 1.00 1.39 N flip ATOM 0 H ASN A 52 10.344 -1.364 1.728 1.00 0.40 H new ATOM 0 HA ASN A 52 11.906 1.100 1.605 1.00 0.51 H new ATOM 0 HB2 ASN A 52 12.981 -0.162 -0.333 1.00 0.68 H new ATOM 0 HB3 ASN A 52 13.251 -0.752 1.295 1.00 0.68 H new ATOM 0 HD21 ASN A 52 11.692 -1.489 -1.751 1.00 1.39 H new ATOM 0 HD22 ASN A 52 11.261 -3.138 -1.286 1.00 1.39 H new ATOM 437 N ALA A 53 9.640 0.142 -0.569 1.00 0.39 N ATOM 438 CA ALA A 53 8.791 0.595 -1.647 1.00 0.35 C ATOM 439 C ALA A 53 8.100 1.876 -1.225 1.00 0.32 C ATOM 440 O ALA A 53 7.508 1.952 -0.151 1.00 0.50 O ATOM 441 CB ALA A 53 7.757 -0.463 -2.008 1.00 0.38 C ATOM 0 H ALA A 53 9.418 -0.788 -0.214 1.00 0.39 H new ATOM 0 HA ALA A 53 9.404 0.778 -2.529 1.00 0.35 H new ATOM 0 HB1 ALA A 53 7.131 -0.097 -2.822 1.00 0.38 H new ATOM 0 HB2 ALA A 53 8.264 -1.375 -2.322 1.00 0.38 H new ATOM 0 HB3 ALA A 53 7.135 -0.675 -1.139 1.00 0.38 H new ATOM 447 N SER A 54 8.191 2.888 -2.058 1.00 0.27 N ATOM 448 CA SER A 54 7.577 4.145 -1.757 1.00 0.28 C ATOM 449 C SER A 54 6.374 4.291 -2.655 1.00 0.22 C ATOM 450 O SER A 54 6.052 3.370 -3.401 1.00 0.26 O ATOM 451 CB SER A 54 8.580 5.277 -1.966 1.00 0.38 C ATOM 452 OG SER A 54 9.863 4.894 -1.490 1.00 0.86 O ATOM 0 H SER A 54 8.687 2.857 -2.949 1.00 0.27 H new ATOM 0 HA SER A 54 7.258 4.189 -0.716 1.00 0.28 H new ATOM 0 HB2 SER A 54 8.638 5.530 -3.025 1.00 0.38 H new ATOM 0 HB3 SER A 54 8.243 6.172 -1.443 1.00 0.38 H new ATOM 0 HG SER A 54 10.497 5.628 -1.632 1.00 0.86 H new ATOM 458 N VAL A 55 5.724 5.422 -2.619 1.00 0.23 N ATOM 459 CA VAL A 55 4.560 5.604 -3.446 1.00 0.23 C ATOM 460 C VAL A 55 4.866 5.086 -4.830 1.00 0.24 C ATOM 461 O VAL A 55 4.052 4.427 -5.465 1.00 0.28 O ATOM 462 CB VAL A 55 4.165 7.073 -3.539 1.00 0.30 C ATOM 463 CG1 VAL A 55 3.397 7.324 -4.821 1.00 0.37 C ATOM 464 CG2 VAL A 55 3.355 7.477 -2.324 1.00 0.35 C ATOM 0 H VAL A 55 5.974 6.221 -2.036 1.00 0.23 H new ATOM 0 HA VAL A 55 3.729 5.058 -3.000 1.00 0.23 H new ATOM 0 HB VAL A 55 5.066 7.686 -3.559 1.00 0.30 H new ATOM 0 HG11 VAL A 55 3.119 8.376 -4.879 1.00 0.37 H new ATOM 0 HG12 VAL A 55 4.022 7.067 -5.676 1.00 0.37 H new ATOM 0 HG13 VAL A 55 2.497 6.710 -4.832 1.00 0.37 H new ATOM 0 HG21 VAL A 55 3.080 8.529 -2.404 1.00 0.35 H new ATOM 0 HG22 VAL A 55 2.452 6.869 -2.270 1.00 0.35 H new ATOM 0 HG23 VAL A 55 3.950 7.325 -1.423 1.00 0.35 H new ATOM 470 N GLU A 56 6.069 5.381 -5.274 1.00 0.28 N ATOM 471 CA GLU A 56 6.520 4.956 -6.578 1.00 0.36 C ATOM 472 C GLU A 56 6.251 3.475 -6.789 1.00 0.35 C ATOM 473 O GLU A 56 5.644 3.081 -7.780 1.00 0.46 O ATOM 474 CB GLU A 56 8.005 5.241 -6.736 1.00 0.43 C ATOM 475 CG GLU A 56 8.864 4.752 -5.583 1.00 0.55 C ATOM 476 CD GLU A 56 10.334 5.043 -5.806 1.00 1.07 C ATOM 477 OE1 GLU A 56 10.666 6.128 -6.339 1.00 1.37 O ATOM 478 OE2 GLU A 56 11.175 4.196 -5.437 1.00 1.90 O ATOM 0 H GLU A 56 6.756 5.918 -4.745 1.00 0.28 H new ATOM 0 HA GLU A 56 5.965 5.517 -7.330 1.00 0.36 H new ATOM 0 HB2 GLU A 56 8.356 4.776 -7.657 1.00 0.43 H new ATOM 0 HB3 GLU A 56 8.146 6.316 -6.848 1.00 0.43 H new ATOM 0 HG2 GLU A 56 8.536 5.229 -4.659 1.00 0.55 H new ATOM 0 HG3 GLU A 56 8.722 3.679 -5.455 1.00 0.55 H new ATOM 485 N GLU A 57 6.682 2.667 -5.839 1.00 0.29 N ATOM 486 CA GLU A 57 6.516 1.242 -5.915 1.00 0.34 C ATOM 487 C GLU A 57 5.128 0.839 -5.466 1.00 0.30 C ATOM 488 O GLU A 57 4.425 0.102 -6.154 1.00 0.36 O ATOM 489 CB GLU A 57 7.541 0.572 -5.028 1.00 0.39 C ATOM 490 CG GLU A 57 8.771 0.109 -5.758 1.00 0.71 C ATOM 491 CD GLU A 57 8.432 -0.668 -7.006 1.00 1.09 C ATOM 492 OE1 GLU A 57 7.928 -1.804 -6.884 1.00 1.54 O ATOM 493 OE2 GLU A 57 8.687 -0.156 -8.116 1.00 1.59 O ATOM 0 H GLU A 57 7.157 2.988 -4.995 1.00 0.29 H new ATOM 0 HA GLU A 57 6.653 0.930 -6.950 1.00 0.34 H new ATOM 0 HB2 GLU A 57 7.837 1.267 -4.243 1.00 0.39 H new ATOM 0 HB3 GLU A 57 7.078 -0.284 -4.538 1.00 0.39 H new ATOM 0 HG2 GLU A 57 9.381 0.973 -6.024 1.00 0.71 H new ATOM 0 HG3 GLU A 57 9.372 -0.514 -5.096 1.00 0.71 H new ATOM 500 N ILE A 58 4.753 1.309 -4.298 1.00 0.24 N ATOM 501 CA ILE A 58 3.457 1.016 -3.747 1.00 0.24 C ATOM 502 C ILE A 58 2.381 1.327 -4.767 1.00 0.27 C ATOM 503 O ILE A 58 1.323 0.717 -4.782 1.00 0.36 O ATOM 504 CB ILE A 58 3.212 1.834 -2.476 1.00 0.21 C ATOM 505 CG1 ILE A 58 4.109 1.342 -1.341 1.00 0.27 C ATOM 506 CG2 ILE A 58 1.756 1.737 -2.075 1.00 0.26 C ATOM 507 CD1 ILE A 58 4.561 2.437 -0.405 1.00 0.30 C ATOM 0 H ILE A 58 5.337 1.902 -3.709 1.00 0.24 H new ATOM 0 HA ILE A 58 3.423 -0.043 -3.493 1.00 0.24 H new ATOM 0 HB ILE A 58 3.456 2.877 -2.677 1.00 0.21 H new ATOM 0 HG12 ILE A 58 3.573 0.585 -0.768 1.00 0.27 H new ATOM 0 HG13 ILE A 58 4.986 0.856 -1.768 1.00 0.27 H new ATOM 0 HG21 ILE A 58 1.588 2.321 -1.170 1.00 0.26 H new ATOM 0 HG22 ILE A 58 1.131 2.125 -2.879 1.00 0.26 H new ATOM 0 HG23 ILE A 58 1.499 0.695 -1.887 1.00 0.26 H new ATOM 0 HD11 ILE A 58 5.194 2.012 0.374 1.00 0.30 H new ATOM 0 HD12 ILE A 58 5.126 3.183 -0.964 1.00 0.30 H new ATOM 0 HD13 ILE A 58 3.690 2.908 0.051 1.00 0.30 H new ATOM 514 N ALA A 59 2.665 2.284 -5.623 1.00 0.24 N ATOM 515 CA ALA A 59 1.728 2.673 -6.658 1.00 0.28 C ATOM 516 C ALA A 59 1.739 1.670 -7.808 1.00 0.34 C ATOM 517 O ALA A 59 1.563 2.040 -8.973 1.00 0.43 O ATOM 518 CB ALA A 59 2.054 4.067 -7.163 1.00 0.29 C ATOM 0 H ALA A 59 3.539 2.809 -5.624 1.00 0.24 H new ATOM 0 HA ALA A 59 0.726 2.682 -6.229 1.00 0.28 H new ATOM 0 HB1 ALA A 59 1.343 4.348 -7.940 1.00 0.29 H new ATOM 0 HB2 ALA A 59 1.990 4.777 -6.338 1.00 0.29 H new ATOM 0 HB3 ALA A 59 3.064 4.078 -7.574 1.00 0.29 H new ATOM 524 N LYS A 60 1.950 0.403 -7.476 1.00 0.34 N ATOM 525 CA LYS A 60 1.978 -0.662 -8.473 1.00 0.42 C ATOM 526 C LYS A 60 1.006 -1.759 -8.078 1.00 0.42 C ATOM 527 O LYS A 60 1.164 -2.925 -8.459 1.00 0.51 O ATOM 528 CB LYS A 60 3.384 -1.251 -8.597 1.00 0.49 C ATOM 529 CG LYS A 60 4.280 -0.525 -9.587 1.00 0.61 C ATOM 530 CD LYS A 60 4.576 0.896 -9.152 1.00 0.60 C ATOM 531 CE LYS A 60 5.838 1.422 -9.819 1.00 0.75 C ATOM 532 NZ LYS A 60 6.012 0.880 -11.192 1.00 1.10 N ATOM 0 H LYS A 60 2.105 0.086 -6.519 1.00 0.34 H new ATOM 0 HA LYS A 60 1.688 -0.240 -9.435 1.00 0.42 H new ATOM 0 HB2 LYS A 60 3.859 -1.237 -7.616 1.00 0.49 H new ATOM 0 HB3 LYS A 60 3.303 -2.296 -8.897 1.00 0.49 H new ATOM 0 HG2 LYS A 60 5.216 -1.072 -9.697 1.00 0.61 H new ATOM 0 HG3 LYS A 60 3.801 -0.512 -10.566 1.00 0.61 H new ATOM 0 HD2 LYS A 60 3.733 1.540 -9.403 1.00 0.60 H new ATOM 0 HD3 LYS A 60 4.692 0.931 -8.069 1.00 0.60 H new ATOM 0 HE2 LYS A 60 5.798 2.510 -9.862 1.00 0.75 H new ATOM 0 HE3 LYS A 60 6.705 1.158 -9.213 1.00 0.75 H new ATOM 0 HZ1 LYS A 60 6.647 1.501 -11.733 1.00 1.10 H new ATOM 0 HZ2 LYS A 60 6.423 -0.074 -11.139 1.00 1.10 H new ATOM 0 HZ3 LYS A 60 5.088 0.832 -11.666 1.00 1.10 H new ATOM 546 N VAL A 61 -0.010 -1.372 -7.334 1.00 0.39 N ATOM 547 CA VAL A 61 -1.004 -2.307 -6.838 1.00 0.43 C ATOM 548 C VAL A 61 -2.397 -1.832 -7.235 1.00 0.50 C ATOM 549 O VAL A 61 -2.519 -0.890 -8.013 1.00 0.58 O ATOM 550 CB VAL A 61 -0.884 -2.429 -5.301 1.00 0.43 C ATOM 551 CG1 VAL A 61 -0.385 -3.810 -4.900 1.00 0.54 C ATOM 552 CG2 VAL A 61 0.050 -1.371 -4.762 1.00 0.35 C ATOM 0 H VAL A 61 -0.171 -0.404 -7.056 1.00 0.39 H new ATOM 0 HA VAL A 61 -0.834 -3.290 -7.277 1.00 0.43 H new ATOM 0 HB VAL A 61 -1.876 -2.283 -4.874 1.00 0.43 H new ATOM 0 HG11 VAL A 61 -0.310 -3.869 -3.814 1.00 0.54 H new ATOM 0 HG12 VAL A 61 -1.083 -4.567 -5.257 1.00 0.54 H new ATOM 0 HG13 VAL A 61 0.596 -3.985 -5.342 1.00 0.54 H new ATOM 0 HG21 VAL A 61 0.125 -1.469 -3.679 1.00 0.35 H new ATOM 0 HG22 VAL A 61 1.037 -1.496 -5.207 1.00 0.35 H new ATOM 0 HG23 VAL A 61 -0.337 -0.383 -5.011 1.00 0.35 H new ATOM 558 N PRO A 62 -3.453 -2.516 -6.768 1.00 0.56 N ATOM 559 CA PRO A 62 -4.852 -2.150 -7.037 1.00 0.66 C ATOM 560 C PRO A 62 -5.083 -0.643 -6.867 1.00 0.71 C ATOM 561 O PRO A 62 -4.193 0.157 -7.146 1.00 1.49 O ATOM 562 CB PRO A 62 -5.635 -2.961 -5.972 1.00 0.75 C ATOM 563 CG PRO A 62 -4.604 -3.632 -5.127 1.00 0.72 C ATOM 564 CD PRO A 62 -3.379 -3.733 -5.973 1.00 0.62 C ATOM 0 HA PRO A 62 -5.160 -2.370 -8.059 1.00 0.66 H new ATOM 0 HB2 PRO A 62 -6.267 -2.308 -5.371 1.00 0.75 H new ATOM 0 HB3 PRO A 62 -6.290 -3.693 -6.443 1.00 0.75 H new ATOM 0 HG2 PRO A 62 -4.407 -3.057 -4.222 1.00 0.72 H new ATOM 0 HG3 PRO A 62 -4.942 -4.619 -4.810 1.00 0.72 H new ATOM 0 HD2 PRO A 62 -2.471 -3.772 -5.371 1.00 0.62 H new ATOM 0 HD3 PRO A 62 -3.387 -4.627 -6.596 1.00 0.62 H new ATOM 572 N GLY A 63 -6.281 -0.243 -6.449 1.00 0.68 N ATOM 573 CA GLY A 63 -6.543 1.168 -6.232 1.00 0.65 C ATOM 574 C GLY A 63 -5.277 1.921 -5.866 1.00 0.48 C ATOM 575 O GLY A 63 -5.114 3.097 -6.200 1.00 0.52 O ATOM 0 H GLY A 63 -7.067 -0.864 -6.258 1.00 0.68 H new ATOM 0 HA2 GLY A 63 -6.977 1.601 -7.133 1.00 0.65 H new ATOM 0 HA3 GLY A 63 -7.279 1.284 -5.436 1.00 0.65 H new ATOM 579 N ILE A 64 -4.382 1.244 -5.163 1.00 0.39 N ATOM 580 CA ILE A 64 -3.116 1.834 -4.780 1.00 0.30 C ATOM 581 C ILE A 64 -2.376 2.308 -6.028 1.00 0.39 C ATOM 582 O ILE A 64 -1.486 1.630 -6.544 1.00 0.41 O ATOM 583 CB ILE A 64 -2.242 0.817 -4.035 1.00 0.30 C ATOM 584 CG1 ILE A 64 -3.116 -0.155 -3.249 1.00 0.36 C ATOM 585 CG2 ILE A 64 -1.273 1.531 -3.109 1.00 0.30 C ATOM 586 CD1 ILE A 64 -2.336 -1.133 -2.402 1.00 0.42 C ATOM 0 H ILE A 64 -4.513 0.283 -4.847 1.00 0.39 H new ATOM 0 HA ILE A 64 -3.316 2.677 -4.118 1.00 0.30 H new ATOM 0 HB ILE A 64 -1.665 0.250 -4.766 1.00 0.30 H new ATOM 0 HG12 ILE A 64 -3.786 0.414 -2.605 1.00 0.36 H new ATOM 0 HG13 ILE A 64 -3.741 -0.712 -3.947 1.00 0.36 H new ATOM 0 HG21 ILE A 64 -0.660 0.796 -2.587 1.00 0.30 H new ATOM 0 HG22 ILE A 64 -0.631 2.191 -3.693 1.00 0.30 H new ATOM 0 HG23 ILE A 64 -1.832 2.119 -2.381 1.00 0.30 H new ATOM 0 HD11 ILE A 64 -3.028 -1.790 -1.874 1.00 0.42 H new ATOM 0 HD12 ILE A 64 -1.685 -1.730 -3.041 1.00 0.42 H new ATOM 0 HD13 ILE A 64 -1.731 -0.586 -1.678 1.00 0.42 H new ATOM 593 N SER A 65 -2.748 3.480 -6.494 1.00 0.58 N ATOM 594 CA SER A 65 -2.157 4.072 -7.681 1.00 0.80 C ATOM 595 C SER A 65 -1.262 5.245 -7.314 1.00 0.98 C ATOM 596 O SER A 65 -0.246 5.508 -7.955 1.00 1.90 O ATOM 597 CB SER A 65 -3.281 4.536 -8.597 1.00 0.75 C ATOM 598 OG SER A 65 -3.741 3.479 -9.430 1.00 1.17 O ATOM 0 H SER A 65 -3.471 4.054 -6.061 1.00 0.58 H new ATOM 0 HA SER A 65 -1.540 3.330 -8.188 1.00 0.80 H new ATOM 0 HB2 SER A 65 -4.108 4.915 -7.997 1.00 0.75 H new ATOM 0 HB3 SER A 65 -2.931 5.363 -9.215 1.00 0.75 H new ATOM 0 HG SER A 65 -4.463 3.807 -10.005 1.00 1.17 H new ATOM 604 N GLN A 66 -1.668 5.955 -6.288 1.00 0.76 N ATOM 605 CA GLN A 66 -0.929 7.097 -5.796 1.00 0.75 C ATOM 606 C GLN A 66 -1.522 7.517 -4.479 1.00 0.61 C ATOM 607 O GLN A 66 -0.836 7.597 -3.465 1.00 0.69 O ATOM 608 CB GLN A 66 -0.985 8.258 -6.783 1.00 0.79 C ATOM 609 CG GLN A 66 -0.143 9.455 -6.372 1.00 1.07 C ATOM 610 CD GLN A 66 -0.807 10.300 -5.301 1.00 1.20 C ATOM 611 OE1 GLN A 66 -0.003 10.955 -4.485 1.00 2.04 O flip ATOM 612 NE2 GLN A 66 -2.035 10.376 -5.216 1.00 1.26 N flip ATOM 0 H GLN A 66 -2.523 5.757 -5.768 1.00 0.76 H new ATOM 0 HA GLN A 66 0.117 6.818 -5.672 1.00 0.75 H new ATOM 0 HB2 GLN A 66 -0.650 7.909 -7.760 1.00 0.79 H new ATOM 0 HB3 GLN A 66 -2.021 8.576 -6.896 1.00 0.79 H new ATOM 0 HG2 GLN A 66 0.823 9.106 -6.006 1.00 1.07 H new ATOM 0 HG3 GLN A 66 0.052 10.074 -7.248 1.00 1.07 H new ATOM 0 HE21 GLN A 66 -2.624 9.855 -5.865 1.00 1.26 H new ATOM 0 HE22 GLN A 66 -2.461 10.960 -4.497 1.00 1.26 H new ATOM 620 N GLY A 67 -2.822 7.747 -4.492 1.00 0.48 N ATOM 621 CA GLY A 67 -3.485 8.143 -3.272 1.00 0.48 C ATOM 622 C GLY A 67 -3.179 7.151 -2.175 1.00 0.41 C ATOM 623 O GLY A 67 -2.552 7.485 -1.166 1.00 0.55 O ATOM 0 H GLY A 67 -3.423 7.668 -5.312 1.00 0.48 H new ATOM 0 HA2 GLY A 67 -3.156 9.139 -2.976 1.00 0.48 H new ATOM 0 HA3 GLY A 67 -4.561 8.198 -3.434 1.00 0.48 H new ATOM 627 N LEU A 68 -3.591 5.916 -2.392 1.00 0.27 N ATOM 628 CA LEU A 68 -3.324 4.855 -1.451 1.00 0.24 C ATOM 629 C LEU A 68 -1.824 4.714 -1.306 1.00 0.19 C ATOM 630 O LEU A 68 -1.300 4.609 -0.206 1.00 0.19 O ATOM 631 CB LEU A 68 -3.928 3.544 -1.948 1.00 0.27 C ATOM 632 CG LEU A 68 -4.612 2.695 -0.884 1.00 0.33 C ATOM 633 CD1 LEU A 68 -3.683 2.454 0.288 1.00 0.39 C ATOM 634 CD2 LEU A 68 -5.895 3.353 -0.423 1.00 0.42 C ATOM 0 H LEU A 68 -4.115 5.626 -3.218 1.00 0.27 H new ATOM 0 HA LEU A 68 -3.773 5.092 -0.486 1.00 0.24 H new ATOM 0 HB2 LEU A 68 -4.653 3.771 -2.729 1.00 0.27 H new ATOM 0 HB3 LEU A 68 -3.138 2.951 -2.409 1.00 0.27 H new ATOM 0 HG LEU A 68 -4.861 1.729 -1.324 1.00 0.33 H new ATOM 0 HD11 LEU A 68 -4.191 1.846 1.036 1.00 0.39 H new ATOM 0 HD12 LEU A 68 -2.790 1.933 -0.057 1.00 0.39 H new ATOM 0 HD13 LEU A 68 -3.399 3.409 0.729 1.00 0.39 H new ATOM 0 HD21 LEU A 68 -6.370 2.732 0.337 1.00 0.42 H new ATOM 0 HD22 LEU A 68 -5.670 4.333 -0.002 1.00 0.42 H new ATOM 0 HD23 LEU A 68 -6.570 3.468 -1.271 1.00 0.42 H new ATOM 642 N ALA A 69 -1.143 4.733 -2.437 1.00 0.19 N ATOM 643 CA ALA A 69 0.305 4.628 -2.457 1.00 0.18 C ATOM 644 C ALA A 69 0.900 5.515 -1.379 1.00 0.15 C ATOM 645 O ALA A 69 1.790 5.098 -0.647 1.00 0.20 O ATOM 646 CB ALA A 69 0.853 5.000 -3.825 1.00 0.24 C ATOM 0 H ALA A 69 -1.572 4.821 -3.358 1.00 0.19 H new ATOM 0 HA ALA A 69 0.586 3.594 -2.255 1.00 0.18 H new ATOM 0 HB1 ALA A 69 1.940 4.914 -3.817 1.00 0.24 H new ATOM 0 HB2 ALA A 69 0.441 4.327 -4.577 1.00 0.24 H new ATOM 0 HB3 ALA A 69 0.572 6.026 -4.063 1.00 0.24 H new ATOM 652 N GLU A 70 0.408 6.740 -1.288 1.00 0.18 N ATOM 653 CA GLU A 70 0.882 7.662 -0.273 1.00 0.21 C ATOM 654 C GLU A 70 0.405 7.169 1.073 1.00 0.21 C ATOM 655 O GLU A 70 1.165 7.099 2.036 1.00 0.25 O ATOM 656 CB GLU A 70 0.352 9.071 -0.518 1.00 0.28 C ATOM 657 CG GLU A 70 0.769 9.670 -1.842 1.00 0.39 C ATOM 658 CD GLU A 70 0.752 11.181 -1.827 1.00 0.67 C ATOM 659 OE1 GLU A 70 -0.242 11.766 -1.347 1.00 0.81 O ATOM 660 OE2 GLU A 70 1.729 11.799 -2.298 1.00 1.10 O ATOM 0 H GLU A 70 -0.315 7.116 -1.901 1.00 0.18 H new ATOM 0 HA GLU A 70 1.971 7.704 -0.307 1.00 0.21 H new ATOM 0 HB2 GLU A 70 -0.737 9.051 -0.468 1.00 0.28 H new ATOM 0 HB3 GLU A 70 0.696 9.721 0.286 1.00 0.28 H new ATOM 0 HG2 GLU A 70 1.772 9.324 -2.093 1.00 0.39 H new ATOM 0 HG3 GLU A 70 0.102 9.311 -2.625 1.00 0.39 H new ATOM 667 N LYS A 71 -0.866 6.808 1.115 1.00 0.23 N ATOM 668 CA LYS A 71 -1.489 6.304 2.316 1.00 0.28 C ATOM 669 C LYS A 71 -0.636 5.202 2.923 1.00 0.30 C ATOM 670 O LYS A 71 -0.507 5.078 4.141 1.00 0.41 O ATOM 671 CB LYS A 71 -2.867 5.753 1.965 1.00 0.32 C ATOM 672 CG LYS A 71 -3.834 6.778 1.380 1.00 0.52 C ATOM 673 CD LYS A 71 -3.462 8.209 1.744 1.00 0.42 C ATOM 674 CE LYS A 71 -4.331 9.205 0.995 1.00 0.56 C ATOM 675 NZ LYS A 71 -3.914 10.607 1.241 1.00 1.08 N ATOM 0 H LYS A 71 -1.493 6.858 0.312 1.00 0.23 H new ATOM 0 HA LYS A 71 -1.587 7.111 3.042 1.00 0.28 H new ATOM 0 HB2 LYS A 71 -2.746 4.939 1.251 1.00 0.32 H new ATOM 0 HB3 LYS A 71 -3.312 5.326 2.864 1.00 0.32 H new ATOM 0 HG2 LYS A 71 -3.853 6.676 0.295 1.00 0.52 H new ATOM 0 HG3 LYS A 71 -4.842 6.566 1.737 1.00 0.52 H new ATOM 0 HD2 LYS A 71 -3.577 8.356 2.818 1.00 0.42 H new ATOM 0 HD3 LYS A 71 -2.413 8.387 1.508 1.00 0.42 H new ATOM 0 HE2 LYS A 71 -4.283 8.995 -0.074 1.00 0.56 H new ATOM 0 HE3 LYS A 71 -5.370 9.078 1.298 1.00 0.56 H new ATOM 0 HZ1 LYS A 71 -4.534 11.252 0.711 1.00 1.08 H new ATOM 0 HZ2 LYS A 71 -3.984 10.817 2.257 1.00 1.08 H new ATOM 0 HZ3 LYS A 71 -2.931 10.737 0.928 1.00 1.08 H new ATOM 689 N ILE A 72 -0.075 4.396 2.049 1.00 0.23 N ATOM 690 CA ILE A 72 0.773 3.285 2.442 1.00 0.25 C ATOM 691 C ILE A 72 2.207 3.745 2.666 1.00 0.24 C ATOM 692 O ILE A 72 2.838 3.417 3.670 1.00 0.29 O ATOM 693 CB ILE A 72 0.770 2.197 1.354 1.00 0.25 C ATOM 694 CG1 ILE A 72 -0.661 1.825 0.984 1.00 0.29 C ATOM 695 CG2 ILE A 72 1.531 0.966 1.813 1.00 0.29 C ATOM 696 CD1 ILE A 72 -0.750 0.652 0.035 1.00 0.34 C ATOM 0 H ILE A 72 -0.193 4.491 1.040 1.00 0.23 H new ATOM 0 HA ILE A 72 0.374 2.881 3.373 1.00 0.25 H new ATOM 0 HB ILE A 72 1.271 2.597 0.472 1.00 0.25 H new ATOM 0 HG12 ILE A 72 -1.214 1.590 1.893 1.00 0.29 H new ATOM 0 HG13 ILE A 72 -1.147 2.688 0.529 1.00 0.29 H new ATOM 0 HG21 ILE A 72 1.513 0.213 1.025 1.00 0.29 H new ATOM 0 HG22 ILE A 72 2.564 1.237 2.032 1.00 0.29 H new ATOM 0 HG23 ILE A 72 1.063 0.563 2.711 1.00 0.29 H new ATOM 0 HD11 ILE A 72 -1.796 0.441 -0.186 1.00 0.34 H new ATOM 0 HD12 ILE A 72 -0.225 0.891 -0.890 1.00 0.34 H new ATOM 0 HD13 ILE A 72 -0.293 -0.224 0.495 1.00 0.34 H new ATOM 703 N PHE A 73 2.703 4.525 1.728 1.00 0.22 N ATOM 704 CA PHE A 73 4.065 5.029 1.781 1.00 0.25 C ATOM 705 C PHE A 73 4.343 5.721 3.107 1.00 0.31 C ATOM 706 O PHE A 73 5.321 5.420 3.799 1.00 0.41 O ATOM 707 CB PHE A 73 4.291 5.998 0.621 1.00 0.28 C ATOM 708 CG PHE A 73 5.352 7.030 0.880 1.00 0.34 C ATOM 709 CD1 PHE A 73 5.051 8.198 1.561 1.00 0.54 C ATOM 710 CD2 PHE A 73 6.655 6.828 0.451 1.00 0.54 C ATOM 711 CE1 PHE A 73 6.027 9.147 1.804 1.00 0.66 C ATOM 712 CE2 PHE A 73 7.634 7.774 0.690 1.00 0.66 C ATOM 713 CZ PHE A 73 7.311 8.948 1.350 1.00 0.64 C ATOM 0 H PHE A 73 2.177 4.828 0.908 1.00 0.22 H new ATOM 0 HA PHE A 73 4.753 4.188 1.695 1.00 0.25 H new ATOM 0 HB2 PHE A 73 4.564 5.427 -0.267 1.00 0.28 H new ATOM 0 HB3 PHE A 73 3.353 6.506 0.398 1.00 0.28 H new ATOM 0 HD1 PHE A 73 4.042 8.370 1.906 1.00 0.54 H new ATOM 0 HD2 PHE A 73 6.908 5.920 -0.076 1.00 0.54 H new ATOM 0 HE1 PHE A 73 5.781 10.045 2.351 1.00 0.66 H new ATOM 0 HE2 PHE A 73 8.648 7.598 0.363 1.00 0.66 H new ATOM 0 HZ PHE A 73 8.065 9.705 1.508 1.00 0.64 H new ATOM 723 N TRP A 74 3.471 6.643 3.458 1.00 0.34 N ATOM 724 CA TRP A 74 3.605 7.401 4.683 1.00 0.45 C ATOM 725 C TRP A 74 3.614 6.487 5.903 1.00 0.48 C ATOM 726 O TRP A 74 3.966 6.910 7.005 1.00 0.64 O ATOM 727 CB TRP A 74 2.464 8.407 4.798 1.00 0.59 C ATOM 728 CG TRP A 74 2.553 9.522 3.803 1.00 0.71 C ATOM 729 CD1 TRP A 74 1.690 9.783 2.782 1.00 0.90 C ATOM 730 CD2 TRP A 74 3.571 10.521 3.735 1.00 0.88 C ATOM 731 NE1 TRP A 74 2.101 10.897 2.092 1.00 1.04 N ATOM 732 CE2 TRP A 74 3.261 11.361 2.652 1.00 1.04 C ATOM 733 CE3 TRP A 74 4.716 10.782 4.485 1.00 1.09 C ATOM 734 CZ2 TRP A 74 4.056 12.450 2.304 1.00 1.31 C ATOM 735 CZ3 TRP A 74 5.507 11.862 4.139 1.00 1.42 C ATOM 736 CH2 TRP A 74 5.172 12.685 3.059 1.00 1.50 C ATOM 0 H TRP A 74 2.651 6.887 2.903 1.00 0.34 H new ATOM 0 HA TRP A 74 4.557 7.930 4.650 1.00 0.45 H new ATOM 0 HB2 TRP A 74 1.516 7.886 4.666 1.00 0.59 H new ATOM 0 HB3 TRP A 74 2.459 8.827 5.804 1.00 0.59 H new ATOM 0 HD1 TRP A 74 0.811 9.200 2.549 1.00 0.90 H new ATOM 0 HE1 TRP A 74 1.621 11.311 1.293 1.00 1.04 H new ATOM 0 HE3 TRP A 74 4.981 10.152 5.321 1.00 1.09 H new ATOM 0 HZ2 TRP A 74 3.801 13.085 1.469 1.00 1.31 H new ATOM 0 HZ3 TRP A 74 6.398 12.073 4.712 1.00 1.42 H new ATOM 0 HH2 TRP A 74 5.808 13.524 2.816 1.00 1.50 H new ATOM 747 N SER A 75 3.242 5.234 5.703 1.00 0.52 N ATOM 748 CA SER A 75 3.147 4.291 6.804 1.00 0.67 C ATOM 749 C SER A 75 4.482 3.684 7.245 1.00 0.76 C ATOM 750 O SER A 75 5.085 4.131 8.220 1.00 1.22 O ATOM 751 CB SER A 75 2.170 3.183 6.436 1.00 0.84 C ATOM 752 OG SER A 75 0.945 3.731 5.983 1.00 1.00 O ATOM 0 H SER A 75 3.001 4.847 4.791 1.00 0.52 H new ATOM 0 HA SER A 75 2.791 4.863 7.661 1.00 0.67 H new ATOM 0 HB2 SER A 75 2.602 2.552 5.659 1.00 0.84 H new ATOM 0 HB3 SER A 75 1.992 2.545 7.302 1.00 0.84 H new ATOM 0 HG SER A 75 1.058 4.078 5.074 1.00 1.00 H new ATOM 758 N LEU A 76 4.939 2.670 6.525 1.00 0.64 N ATOM 759 CA LEU A 76 6.158 1.958 6.906 1.00 0.84 C ATOM 760 C LEU A 76 7.385 2.853 7.016 1.00 1.07 C ATOM 761 O LEU A 76 7.963 2.976 8.097 1.00 1.45 O ATOM 762 CB LEU A 76 6.476 0.780 5.970 1.00 0.92 C ATOM 763 CG LEU A 76 5.756 0.735 4.621 1.00 0.74 C ATOM 764 CD1 LEU A 76 4.298 0.350 4.799 1.00 1.19 C ATOM 765 CD2 LEU A 76 5.893 2.055 3.877 1.00 1.31 C ATOM 0 H LEU A 76 4.490 2.321 5.678 1.00 0.64 H new ATOM 0 HA LEU A 76 5.935 1.573 7.901 1.00 0.84 H new ATOM 0 HB2 LEU A 76 7.549 0.783 5.779 1.00 0.92 H new ATOM 0 HB3 LEU A 76 6.250 -0.144 6.503 1.00 0.92 H new ATOM 0 HG LEU A 76 6.233 -0.033 4.012 1.00 0.74 H new ATOM 0 HD11 LEU A 76 3.807 0.325 3.826 1.00 1.19 H new ATOM 0 HD12 LEU A 76 4.236 -0.634 5.263 1.00 1.19 H new ATOM 0 HD13 LEU A 76 3.803 1.083 5.436 1.00 1.19 H new ATOM 0 HD21 LEU A 76 5.371 1.991 2.922 1.00 1.31 H new ATOM 0 HD22 LEU A 76 5.459 2.856 4.475 1.00 1.31 H new ATOM 0 HD23 LEU A 76 6.948 2.265 3.700 1.00 1.31 H new