USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=11 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= -0.133 F(o=-1.5,f=-0.82) USER MOD Set 1.2: A 52 ASN :FLIP amide:sc= -0.685 F(o=-6.4!,f=-0.82) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN :FLIP amide:sc= 0 F(o=-1,f=0) USER MOD Single : A 39 MET CE :methyl 176:sc= -3.2! (180deg=-3.33!) USER MOD Single : A 42 LYS NZ :NH3+ 167:sc= -0.0105 (180deg=-0.164) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 MET CE :methyl -159:sc= -5.74! (180deg=-8.87!) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ -110:sc= 0.257! (180deg=-2.42!) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= -3.25 K(o=-3.2,f=-6.6!) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 SER OG : rot 140:sc= -1.94! USER MOD ----------------------------------------------------------------- ATOM 146 N LYS A 35 -7.187 -6.292 3.912 1.00 1.11 N ATOM 147 CA LYS A 35 -6.421 -7.062 2.940 1.00 0.99 C ATOM 148 C LYS A 35 -5.601 -6.140 2.053 1.00 0.77 C ATOM 149 O LYS A 35 -4.594 -6.541 1.468 1.00 0.72 O ATOM 150 CB LYS A 35 -7.365 -7.882 2.077 1.00 1.27 C ATOM 151 CG LYS A 35 -8.575 -7.104 1.597 1.00 1.65 C ATOM 152 CD LYS A 35 -9.567 -7.998 0.878 1.00 2.10 C ATOM 153 CE LYS A 35 -10.815 -7.228 0.489 1.00 2.80 C ATOM 154 NZ LYS A 35 -11.454 -7.769 -0.740 1.00 3.09 N ATOM 0 HA LYS A 35 -5.745 -7.725 3.480 1.00 0.99 H new ATOM 0 HB2 LYS A 35 -6.819 -8.259 1.212 1.00 1.27 H new ATOM 0 HB3 LYS A 35 -7.702 -8.749 2.644 1.00 1.27 H new ATOM 0 HG2 LYS A 35 -9.063 -6.629 2.448 1.00 1.65 H new ATOM 0 HG3 LYS A 35 -8.253 -6.306 0.928 1.00 1.65 H new ATOM 0 HD2 LYS A 35 -9.102 -8.418 -0.014 1.00 2.10 H new ATOM 0 HD3 LYS A 35 -9.838 -8.836 1.521 1.00 2.10 H new ATOM 0 HE2 LYS A 35 -11.530 -7.260 1.311 1.00 2.80 H new ATOM 0 HE3 LYS A 35 -10.558 -6.181 0.331 1.00 2.80 H new ATOM 0 HZ1 LYS A 35 -12.302 -7.210 -0.965 1.00 3.09 H new ATOM 0 HZ2 LYS A 35 -10.783 -7.715 -1.533 1.00 3.09 H new ATOM 0 HZ3 LYS A 35 -11.725 -8.761 -0.583 1.00 3.09 H new ATOM 168 N ARG A 36 -6.034 -4.900 1.978 1.00 0.85 N ATOM 169 CA ARG A 36 -5.386 -3.906 1.175 1.00 0.99 C ATOM 170 C ARG A 36 -3.882 -3.969 1.332 1.00 0.92 C ATOM 171 O ARG A 36 -3.152 -4.153 0.363 1.00 0.97 O ATOM 172 CB ARG A 36 -5.875 -2.550 1.629 1.00 1.30 C ATOM 173 CG ARG A 36 -5.159 -1.415 0.973 1.00 2.08 C ATOM 174 CD ARG A 36 -5.751 -1.102 -0.379 1.00 1.96 C ATOM 175 NE ARG A 36 -7.044 -1.746 -0.577 1.00 2.69 N ATOM 176 CZ ARG A 36 -8.204 -1.198 -0.227 1.00 3.46 C ATOM 177 NH1 ARG A 36 -8.234 0.013 0.313 1.00 3.76 N ATOM 178 NH2 ARG A 36 -9.342 -1.856 -0.429 1.00 4.32 N ATOM 0 H ARG A 36 -6.854 -4.558 2.480 1.00 0.85 H new ATOM 0 HA ARG A 36 -5.623 -4.082 0.126 1.00 0.99 H new ATOM 0 HB2 ARG A 36 -6.942 -2.467 1.420 1.00 1.30 H new ATOM 0 HB3 ARG A 36 -5.755 -2.471 2.709 1.00 1.30 H new ATOM 0 HG2 ARG A 36 -5.213 -0.532 1.609 1.00 2.08 H new ATOM 0 HG3 ARG A 36 -4.104 -1.664 0.862 1.00 2.08 H new ATOM 0 HD2 ARG A 36 -5.865 -0.023 -0.483 1.00 1.96 H new ATOM 0 HD3 ARG A 36 -5.062 -1.426 -1.159 1.00 1.96 H new ATOM 0 HE ARG A 36 -7.060 -2.670 -1.009 1.00 2.69 H new ATOM 0 HH11 ARG A 36 -7.366 0.527 0.461 1.00 3.76 H new ATOM 0 HH12 ARG A 36 -9.126 0.430 0.580 1.00 3.76 H new ATOM 0 HH21 ARG A 36 -9.326 -2.783 -0.853 1.00 4.32 H new ATOM 0 HH22 ARG A 36 -10.230 -1.433 -0.160 1.00 4.32 H new ATOM 190 N ARG A 37 -3.418 -3.815 2.555 1.00 0.98 N ATOM 191 CA ARG A 37 -1.998 -3.857 2.816 1.00 1.15 C ATOM 192 C ARG A 37 -1.427 -5.170 2.318 1.00 0.98 C ATOM 193 O ARG A 37 -0.455 -5.199 1.562 1.00 1.10 O ATOM 194 CB ARG A 37 -1.727 -3.711 4.309 1.00 1.43 C ATOM 195 CG ARG A 37 -1.878 -2.297 4.820 1.00 1.65 C ATOM 196 CD ARG A 37 -0.528 -1.613 4.847 1.00 2.38 C ATOM 197 NE ARG A 37 0.422 -2.344 5.686 1.00 2.87 N ATOM 198 CZ ARG A 37 1.469 -1.796 6.289 1.00 3.44 C ATOM 199 NH1 ARG A 37 1.724 -0.503 6.156 1.00 3.74 N ATOM 200 NH2 ARG A 37 2.255 -2.552 7.039 1.00 4.10 N ATOM 0 H ARG A 37 -4.001 -3.661 3.378 1.00 0.98 H new ATOM 0 HA ARG A 37 -1.520 -3.030 2.291 1.00 1.15 H new ATOM 0 HB2 ARG A 37 -2.409 -4.361 4.858 1.00 1.43 H new ATOM 0 HB3 ARG A 37 -0.716 -4.058 4.521 1.00 1.43 H new ATOM 0 HG2 ARG A 37 -2.564 -1.741 4.181 1.00 1.65 H new ATOM 0 HG3 ARG A 37 -2.311 -2.307 5.820 1.00 1.65 H new ATOM 0 HD2 ARG A 37 -0.136 -1.536 3.833 1.00 2.38 H new ATOM 0 HD3 ARG A 37 -0.641 -0.596 5.223 1.00 2.38 H new ATOM 0 HE ARG A 37 0.269 -3.344 5.816 1.00 2.87 H new ATOM 0 HH11 ARG A 37 1.113 0.081 5.586 1.00 3.74 H new ATOM 0 HH12 ARG A 37 2.532 -0.092 6.624 1.00 3.74 H new ATOM 0 HH21 ARG A 37 2.053 -3.546 7.149 1.00 4.10 H new ATOM 0 HH22 ARG A 37 3.063 -2.141 7.507 1.00 4.10 H new ATOM 212 N GLN A 38 -2.064 -6.257 2.720 1.00 0.83 N ATOM 213 CA GLN A 38 -1.622 -7.577 2.330 1.00 0.84 C ATOM 214 C GLN A 38 -1.289 -7.582 0.849 1.00 0.68 C ATOM 215 O GLN A 38 -0.244 -8.084 0.443 1.00 0.73 O ATOM 216 CB GLN A 38 -2.694 -8.623 2.655 1.00 0.91 C ATOM 217 CG GLN A 38 -3.370 -9.214 1.433 1.00 1.48 C ATOM 218 CD GLN A 38 -4.313 -10.345 1.786 1.00 1.79 C ATOM 219 OE1 GLN A 38 -4.876 -10.299 2.984 1.00 2.13 O flip ATOM 220 NE2 GLN A 38 -4.521 -11.268 0.992 1.00 2.29 N flip ATOM 0 H GLN A 38 -2.891 -6.247 3.318 1.00 0.83 H new ATOM 0 HA GLN A 38 -0.726 -7.836 2.893 1.00 0.84 H new ATOM 0 HB2 GLN A 38 -2.238 -9.429 3.231 1.00 0.91 H new ATOM 0 HB3 GLN A 38 -3.452 -8.166 3.291 1.00 0.91 H new ATOM 0 HG2 GLN A 38 -3.923 -8.432 0.913 1.00 1.48 H new ATOM 0 HG3 GLN A 38 -2.610 -9.580 0.742 1.00 1.48 H new ATOM 0 HE21 GLN A 38 -4.068 -11.267 0.078 1.00 2.29 H new ATOM 0 HE22 GLN A 38 -5.146 -12.032 1.250 1.00 2.29 H new ATOM 228 N MET A 39 -2.166 -6.993 0.052 1.00 0.59 N ATOM 229 CA MET A 39 -1.949 -6.937 -1.383 1.00 0.57 C ATOM 230 C MET A 39 -0.505 -6.577 -1.654 1.00 0.45 C ATOM 231 O MET A 39 0.213 -7.295 -2.354 1.00 0.46 O ATOM 232 CB MET A 39 -2.890 -5.925 -2.030 1.00 0.72 C ATOM 233 CG MET A 39 -4.341 -6.146 -1.653 1.00 0.86 C ATOM 234 SD MET A 39 -5.460 -4.965 -2.429 1.00 1.35 S ATOM 235 CE MET A 39 -6.079 -5.957 -3.785 1.00 2.17 C ATOM 0 H MET A 39 -3.028 -6.551 0.372 1.00 0.59 H new ATOM 0 HA MET A 39 -2.162 -7.913 -1.818 1.00 0.57 H new ATOM 0 HB2 MET A 39 -2.592 -4.919 -1.735 1.00 0.72 H new ATOM 0 HB3 MET A 39 -2.788 -5.983 -3.114 1.00 0.72 H new ATOM 0 HG2 MET A 39 -4.634 -7.157 -1.937 1.00 0.86 H new ATOM 0 HG3 MET A 39 -4.443 -6.077 -0.570 1.00 0.86 H new ATOM 0 HE1 MET A 39 -6.841 -5.397 -4.327 1.00 2.17 H new ATOM 0 HE2 MET A 39 -5.259 -6.202 -4.460 1.00 2.17 H new ATOM 0 HE3 MET A 39 -6.514 -6.877 -3.394 1.00 2.17 H new ATOM 245 N LEU A 40 -0.072 -5.483 -1.060 1.00 0.43 N ATOM 246 CA LEU A 40 1.292 -5.040 -1.220 1.00 0.39 C ATOM 247 C LEU A 40 2.208 -6.200 -0.918 1.00 0.32 C ATOM 248 O LEU A 40 3.042 -6.589 -1.729 1.00 0.33 O ATOM 249 CB LEU A 40 1.604 -3.893 -0.267 1.00 0.51 C ATOM 250 CG LEU A 40 0.788 -2.629 -0.508 1.00 0.73 C ATOM 251 CD1 LEU A 40 1.064 -2.084 -1.900 1.00 1.45 C ATOM 252 CD2 LEU A 40 -0.699 -2.898 -0.325 1.00 0.91 C ATOM 0 H LEU A 40 -0.647 -4.887 -0.464 1.00 0.43 H new ATOM 0 HA LEU A 40 1.437 -4.688 -2.241 1.00 0.39 H new ATOM 0 HB2 LEU A 40 1.433 -4.231 0.755 1.00 0.51 H new ATOM 0 HB3 LEU A 40 2.663 -3.647 -0.349 1.00 0.51 H new ATOM 0 HG LEU A 40 1.088 -1.882 0.227 1.00 0.73 H new ATOM 0 HD11 LEU A 40 0.475 -1.181 -2.060 1.00 1.45 H new ATOM 0 HD12 LEU A 40 2.124 -1.848 -1.995 1.00 1.45 H new ATOM 0 HD13 LEU A 40 0.791 -2.832 -2.644 1.00 1.45 H new ATOM 0 HD21 LEU A 40 -1.259 -1.980 -0.503 1.00 0.91 H new ATOM 0 HD22 LEU A 40 -1.020 -3.662 -1.033 1.00 0.91 H new ATOM 0 HD23 LEU A 40 -0.884 -3.245 0.692 1.00 0.91 H new ATOM 260 N LEU A 41 1.987 -6.794 0.240 1.00 0.34 N ATOM 261 CA LEU A 41 2.787 -7.910 0.700 1.00 0.37 C ATOM 262 C LEU A 41 2.680 -9.067 -0.269 1.00 0.36 C ATOM 263 O LEU A 41 3.589 -9.883 -0.387 1.00 0.45 O ATOM 264 CB LEU A 41 2.345 -8.319 2.100 1.00 0.46 C ATOM 265 CG LEU A 41 2.582 -7.247 3.151 1.00 0.61 C ATOM 266 CD1 LEU A 41 4.050 -6.949 3.267 1.00 0.99 C ATOM 267 CD2 LEU A 41 1.871 -5.993 2.763 1.00 0.91 C ATOM 0 H LEU A 41 1.249 -6.516 0.886 1.00 0.34 H new ATOM 0 HA LEU A 41 3.834 -7.609 0.745 1.00 0.37 H new ATOM 0 HB2 LEU A 41 1.284 -8.567 2.079 1.00 0.46 H new ATOM 0 HB3 LEU A 41 2.878 -9.224 2.390 1.00 0.46 H new ATOM 0 HG LEU A 41 2.205 -7.611 4.107 1.00 0.61 H new ATOM 0 HD11 LEU A 41 4.206 -6.180 4.023 1.00 0.99 H new ATOM 0 HD12 LEU A 41 4.583 -7.855 3.555 1.00 0.99 H new ATOM 0 HD13 LEU A 41 4.427 -6.596 2.307 1.00 0.99 H new ATOM 0 HD21 LEU A 41 2.044 -5.228 3.520 1.00 0.91 H new ATOM 0 HD22 LEU A 41 2.247 -5.644 1.801 1.00 0.91 H new ATOM 0 HD23 LEU A 41 0.802 -6.190 2.684 1.00 0.91 H new ATOM 275 N LYS A 42 1.569 -9.129 -0.964 1.00 0.40 N ATOM 276 CA LYS A 42 1.353 -10.158 -1.953 1.00 0.48 C ATOM 277 C LYS A 42 1.983 -9.706 -3.252 1.00 0.46 C ATOM 278 O LYS A 42 2.249 -10.498 -4.155 1.00 0.55 O ATOM 279 CB LYS A 42 -0.141 -10.427 -2.138 1.00 0.59 C ATOM 280 CG LYS A 42 -0.727 -11.327 -1.065 1.00 0.75 C ATOM 281 CD LYS A 42 -0.213 -10.956 0.316 1.00 0.98 C ATOM 282 CE LYS A 42 -0.630 -11.976 1.359 1.00 1.27 C ATOM 283 NZ LYS A 42 0.084 -13.266 1.182 1.00 1.83 N ATOM 0 H LYS A 42 0.795 -8.473 -0.861 1.00 0.40 H new ATOM 0 HA LYS A 42 1.812 -11.091 -1.624 1.00 0.48 H new ATOM 0 HB2 LYS A 42 -0.677 -9.478 -2.138 1.00 0.59 H new ATOM 0 HB3 LYS A 42 -0.303 -10.884 -3.114 1.00 0.59 H new ATOM 0 HG2 LYS A 42 -1.814 -11.254 -1.081 1.00 0.75 H new ATOM 0 HG3 LYS A 42 -0.474 -12.365 -1.282 1.00 0.75 H new ATOM 0 HD2 LYS A 42 0.874 -10.882 0.293 1.00 0.98 H new ATOM 0 HD3 LYS A 42 -0.593 -9.973 0.595 1.00 0.98 H new ATOM 0 HE2 LYS A 42 -0.428 -11.582 2.355 1.00 1.27 H new ATOM 0 HE3 LYS A 42 -1.705 -12.143 1.295 1.00 1.27 H new ATOM 0 HZ1 LYS A 42 -0.054 -13.858 2.026 1.00 1.83 H new ATOM 0 HZ2 LYS A 42 -0.293 -13.760 0.348 1.00 1.83 H new ATOM 0 HZ3 LYS A 42 1.099 -13.085 1.048 1.00 1.83 H new ATOM 297 N TYR A 43 2.217 -8.414 -3.329 1.00 0.40 N ATOM 298 CA TYR A 43 2.816 -7.805 -4.502 1.00 0.42 C ATOM 299 C TYR A 43 4.332 -7.741 -4.364 1.00 0.42 C ATOM 300 O TYR A 43 5.062 -7.790 -5.357 1.00 0.55 O ATOM 301 CB TYR A 43 2.250 -6.396 -4.699 1.00 0.45 C ATOM 302 CG TYR A 43 1.184 -6.315 -5.771 1.00 0.54 C ATOM 303 CD1 TYR A 43 -0.153 -6.526 -5.462 1.00 0.71 C ATOM 304 CD2 TYR A 43 1.513 -6.030 -7.093 1.00 0.77 C ATOM 305 CE1 TYR A 43 -1.133 -6.456 -6.434 1.00 0.86 C ATOM 306 CE2 TYR A 43 0.539 -5.955 -8.074 1.00 0.96 C ATOM 307 CZ TYR A 43 -0.769 -6.159 -7.749 1.00 0.93 C ATOM 308 OH TYR A 43 -1.756 -6.096 -8.711 1.00 1.17 O ATOM 0 H TYR A 43 1.998 -7.754 -2.582 1.00 0.40 H new ATOM 0 HA TYR A 43 2.576 -8.417 -5.371 1.00 0.42 H new ATOM 0 HB2 TYR A 43 1.831 -6.046 -3.755 1.00 0.45 H new ATOM 0 HB3 TYR A 43 3.065 -5.719 -4.957 1.00 0.45 H new ATOM 0 HD1 TYR A 43 -0.432 -6.749 -4.443 1.00 0.71 H new ATOM 0 HD2 TYR A 43 2.547 -5.864 -7.358 1.00 0.77 H new ATOM 0 HE1 TYR A 43 -2.168 -6.629 -6.179 1.00 0.86 H new ATOM 0 HE2 TYR A 43 0.815 -5.735 -9.095 1.00 0.96 H new ATOM 0 HH TYR A 43 -1.354 -5.879 -9.578 1.00 1.17 H new ATOM 318 N MET A 44 4.800 -7.631 -3.131 1.00 0.34 N ATOM 319 CA MET A 44 6.218 -7.534 -2.846 1.00 0.40 C ATOM 320 C MET A 44 6.713 -8.743 -2.065 1.00 0.39 C ATOM 321 O MET A 44 7.872 -9.137 -2.177 1.00 0.52 O ATOM 322 CB MET A 44 6.477 -6.249 -2.073 1.00 0.42 C ATOM 323 CG MET A 44 5.542 -6.046 -0.888 1.00 0.44 C ATOM 324 SD MET A 44 4.676 -4.461 -0.946 1.00 0.96 S ATOM 325 CE MET A 44 5.870 -3.426 -1.790 1.00 1.37 C ATOM 0 H MET A 44 4.206 -7.607 -2.302 1.00 0.34 H new ATOM 0 HA MET A 44 6.769 -7.515 -3.786 1.00 0.40 H new ATOM 0 HB2 MET A 44 7.507 -6.252 -1.715 1.00 0.42 H new ATOM 0 HB3 MET A 44 6.378 -5.402 -2.751 1.00 0.42 H new ATOM 0 HG2 MET A 44 4.811 -6.854 -0.865 1.00 0.44 H new ATOM 0 HG3 MET A 44 6.115 -6.108 0.037 1.00 0.44 H new ATOM 0 HE1 MET A 44 5.659 -2.378 -1.575 1.00 1.37 H new ATOM 0 HE2 MET A 44 6.874 -3.673 -1.444 1.00 1.37 H new ATOM 0 HE3 MET A 44 5.804 -3.597 -2.865 1.00 1.37 H new ATOM 335 N GLY A 45 5.831 -9.326 -1.268 1.00 0.32 N ATOM 336 CA GLY A 45 6.192 -10.501 -0.507 1.00 0.40 C ATOM 337 C GLY A 45 6.887 -10.167 0.789 1.00 0.37 C ATOM 338 O GLY A 45 7.640 -10.981 1.323 1.00 0.51 O ATOM 0 H GLY A 45 4.872 -9.006 -1.135 1.00 0.32 H new ATOM 0 HA2 GLY A 45 5.294 -11.080 -0.293 1.00 0.40 H new ATOM 0 HA3 GLY A 45 6.843 -11.133 -1.111 1.00 0.40 H new ATOM 342 N GLY A 46 6.644 -8.977 1.304 1.00 0.32 N ATOM 343 CA GLY A 46 7.258 -8.602 2.546 1.00 0.40 C ATOM 344 C GLY A 46 7.075 -7.146 2.864 1.00 0.32 C ATOM 345 O GLY A 46 7.401 -6.274 2.059 1.00 0.30 O ATOM 0 H GLY A 46 6.037 -8.272 0.886 1.00 0.32 H new ATOM 0 HA2 GLY A 46 6.835 -9.202 3.352 1.00 0.40 H new ATOM 0 HA3 GLY A 46 8.323 -8.830 2.504 1.00 0.40 H new ATOM 349 N LEU A 47 6.539 -6.878 4.033 1.00 0.33 N ATOM 350 CA LEU A 47 6.308 -5.512 4.451 1.00 0.32 C ATOM 351 C LEU A 47 7.589 -4.727 4.308 1.00 0.29 C ATOM 352 O LEU A 47 7.578 -3.554 3.961 1.00 0.30 O ATOM 353 CB LEU A 47 5.794 -5.459 5.889 1.00 0.43 C ATOM 354 CG LEU A 47 5.352 -4.079 6.378 1.00 0.67 C ATOM 355 CD1 LEU A 47 4.619 -3.331 5.276 1.00 1.30 C ATOM 356 CD2 LEU A 47 4.467 -4.216 7.605 1.00 1.21 C ATOM 0 H LEU A 47 6.255 -7.585 4.711 1.00 0.33 H new ATOM 0 HA LEU A 47 5.542 -5.068 3.815 1.00 0.32 H new ATOM 0 HB2 LEU A 47 4.952 -6.145 5.981 1.00 0.43 H new ATOM 0 HB3 LEU A 47 6.578 -5.826 6.551 1.00 0.43 H new ATOM 0 HG LEU A 47 6.239 -3.507 6.649 1.00 0.67 H new ATOM 0 HD11 LEU A 47 4.312 -2.351 5.643 1.00 1.30 H new ATOM 0 HD12 LEU A 47 5.280 -3.207 4.419 1.00 1.30 H new ATOM 0 HD13 LEU A 47 3.738 -3.898 4.975 1.00 1.30 H new ATOM 0 HD21 LEU A 47 4.159 -3.227 7.944 1.00 1.21 H new ATOM 0 HD22 LEU A 47 3.585 -4.805 7.353 1.00 1.21 H new ATOM 0 HD23 LEU A 47 5.022 -4.715 8.400 1.00 1.21 H new ATOM 364 N GLN A 48 8.697 -5.389 4.566 1.00 0.36 N ATOM 365 CA GLN A 48 9.984 -4.752 4.433 1.00 0.41 C ATOM 366 C GLN A 48 10.129 -4.261 3.013 1.00 0.36 C ATOM 367 O GLN A 48 10.598 -3.151 2.767 1.00 0.38 O ATOM 368 CB GLN A 48 11.107 -5.725 4.762 1.00 0.57 C ATOM 369 CG GLN A 48 12.207 -5.105 5.587 1.00 0.76 C ATOM 370 CD GLN A 48 12.806 -3.869 4.946 1.00 1.41 C ATOM 371 OE1 GLN A 48 12.263 -2.706 5.268 1.00 2.15 O flip ATOM 372 NE2 GLN A 48 13.759 -3.955 4.172 1.00 2.02 N flip ATOM 0 H GLN A 48 8.730 -6.363 4.867 1.00 0.36 H new ATOM 0 HA GLN A 48 10.049 -3.917 5.131 1.00 0.41 H new ATOM 0 HB2 GLN A 48 10.694 -6.578 5.301 1.00 0.57 H new ATOM 0 HB3 GLN A 48 11.530 -6.109 3.834 1.00 0.57 H new ATOM 0 HG2 GLN A 48 11.813 -4.843 6.569 1.00 0.76 H new ATOM 0 HG3 GLN A 48 12.994 -5.842 5.746 1.00 0.76 H new ATOM 0 HE21 GLN A 48 14.152 -4.869 3.947 1.00 2.02 H new ATOM 0 HE22 GLN A 48 14.156 -3.112 3.756 1.00 2.02 H new ATOM 380 N GLY A 49 9.677 -5.083 2.082 1.00 0.44 N ATOM 381 CA GLY A 49 9.756 -4.723 0.693 1.00 0.51 C ATOM 382 C GLY A 49 8.767 -3.634 0.418 1.00 0.45 C ATOM 383 O GLY A 49 8.912 -2.845 -0.515 1.00 0.55 O ATOM 0 H GLY A 49 9.257 -5.994 2.268 1.00 0.44 H new ATOM 0 HA2 GLY A 49 10.764 -4.388 0.447 1.00 0.51 H new ATOM 0 HA3 GLY A 49 9.546 -5.590 0.066 1.00 0.51 H new ATOM 387 N LEU A 50 7.772 -3.579 1.282 1.00 0.37 N ATOM 388 CA LEU A 50 6.730 -2.588 1.186 1.00 0.43 C ATOM 389 C LEU A 50 7.262 -1.301 1.771 1.00 0.40 C ATOM 390 O LEU A 50 6.899 -0.201 1.365 1.00 0.56 O ATOM 391 CB LEU A 50 5.489 -3.068 1.931 1.00 0.46 C ATOM 392 CG LEU A 50 4.428 -2.008 2.159 1.00 0.53 C ATOM 393 CD1 LEU A 50 4.169 -1.228 0.879 1.00 0.70 C ATOM 394 CD2 LEU A 50 3.141 -2.638 2.673 1.00 0.59 C ATOM 0 H LEU A 50 7.668 -4.221 2.068 1.00 0.37 H new ATOM 0 HA LEU A 50 6.442 -2.422 0.148 1.00 0.43 H new ATOM 0 HB2 LEU A 50 5.044 -3.892 1.372 1.00 0.46 H new ATOM 0 HB3 LEU A 50 5.796 -3.467 2.898 1.00 0.46 H new ATOM 0 HG LEU A 50 4.794 -1.314 2.916 1.00 0.53 H new ATOM 0 HD11 LEU A 50 3.405 -0.472 1.062 1.00 0.70 H new ATOM 0 HD12 LEU A 50 5.090 -0.743 0.556 1.00 0.70 H new ATOM 0 HD13 LEU A 50 3.826 -1.910 0.101 1.00 0.70 H new ATOM 0 HD21 LEU A 50 2.393 -1.861 2.830 1.00 0.59 H new ATOM 0 HD22 LEU A 50 2.770 -3.356 1.942 1.00 0.59 H new ATOM 0 HD23 LEU A 50 3.337 -3.149 3.616 1.00 0.59 H new ATOM 402 N ARG A 51 8.147 -1.465 2.734 1.00 0.31 N ATOM 403 CA ARG A 51 8.793 -0.346 3.374 1.00 0.40 C ATOM 404 C ARG A 51 9.796 0.219 2.408 1.00 0.42 C ATOM 405 O ARG A 51 9.924 1.428 2.237 1.00 0.61 O ATOM 406 CB ARG A 51 9.486 -0.791 4.651 1.00 0.46 C ATOM 407 CG ARG A 51 8.524 -1.299 5.701 1.00 0.70 C ATOM 408 CD ARG A 51 8.564 -0.431 6.950 1.00 0.88 C ATOM 409 NE ARG A 51 9.891 -0.424 7.575 1.00 1.60 N ATOM 410 CZ ARG A 51 10.171 0.161 8.741 1.00 2.23 C ATOM 411 NH1 ARG A 51 9.218 0.799 9.410 1.00 2.53 N ATOM 412 NH2 ARG A 51 11.405 0.099 9.237 1.00 3.08 N ATOM 0 H ARG A 51 8.435 -2.376 3.091 1.00 0.31 H new ATOM 0 HA ARG A 51 8.056 0.410 3.643 1.00 0.40 H new ATOM 0 HB2 ARG A 51 10.203 -1.577 4.413 1.00 0.46 H new ATOM 0 HB3 ARG A 51 10.053 0.045 5.060 1.00 0.46 H new ATOM 0 HG2 ARG A 51 7.512 -1.311 5.296 1.00 0.70 H new ATOM 0 HG3 ARG A 51 8.775 -2.327 5.961 1.00 0.70 H new ATOM 0 HD2 ARG A 51 8.280 0.589 6.691 1.00 0.88 H new ATOM 0 HD3 ARG A 51 7.828 -0.794 7.667 1.00 0.88 H new ATOM 0 HE ARG A 51 10.650 -0.898 7.086 1.00 1.60 H new ATOM 0 HH11 ARG A 51 8.271 0.842 9.033 1.00 2.53 H new ATOM 0 HH12 ARG A 51 9.433 1.246 10.301 1.00 2.53 H new ATOM 0 HH21 ARG A 51 12.136 -0.396 8.726 1.00 3.08 H new ATOM 0 HH22 ARG A 51 11.619 0.546 10.128 1.00 3.08 H new ATOM 424 N ASN A 52 10.512 -0.681 1.774 1.00 0.40 N ATOM 425 CA ASN A 52 11.496 -0.291 0.787 1.00 0.51 C ATOM 426 C ASN A 52 10.773 0.411 -0.333 1.00 0.47 C ATOM 427 O ASN A 52 11.178 1.473 -0.807 1.00 0.65 O ATOM 428 CB ASN A 52 12.238 -1.514 0.252 1.00 0.68 C ATOM 429 CG ASN A 52 13.181 -2.113 1.273 1.00 1.02 C ATOM 430 OD1 ASN A 52 12.876 -1.920 2.545 1.00 1.76 O flip ATOM 431 ND2 ASN A 52 14.184 -2.739 0.924 1.00 1.39 N flip ATOM 0 H ASN A 52 10.433 -1.687 1.923 1.00 0.40 H new ATOM 0 HA ASN A 52 12.235 0.371 1.238 1.00 0.51 H new ATOM 0 HB2 ASN A 52 11.514 -2.268 -0.055 1.00 0.68 H new ATOM 0 HB3 ASN A 52 12.802 -1.232 -0.637 1.00 0.68 H new ATOM 0 HD21 ASN A 52 14.386 -2.867 -0.068 1.00 1.39 H new ATOM 0 HD22 ASN A 52 14.812 -3.129 1.627 1.00 1.39 H new ATOM 437 N ALA A 53 9.659 -0.176 -0.712 1.00 0.39 N ATOM 438 CA ALA A 53 8.839 0.373 -1.764 1.00 0.35 C ATOM 439 C ALA A 53 8.185 1.656 -1.294 1.00 0.32 C ATOM 440 O ALA A 53 7.648 1.723 -0.193 1.00 0.50 O ATOM 441 CB ALA A 53 7.779 -0.630 -2.197 1.00 0.38 C ATOM 0 H ALA A 53 9.300 -1.039 -0.303 1.00 0.39 H new ATOM 0 HA ALA A 53 9.475 0.592 -2.622 1.00 0.35 H new ATOM 0 HB1 ALA A 53 7.171 -0.197 -2.991 1.00 0.38 H new ATOM 0 HB2 ALA A 53 8.263 -1.535 -2.563 1.00 0.38 H new ATOM 0 HB3 ALA A 53 7.143 -0.877 -1.347 1.00 0.38 H new ATOM 447 N SER A 54 8.280 2.692 -2.097 1.00 0.27 N ATOM 448 CA SER A 54 7.663 3.949 -1.777 1.00 0.28 C ATOM 449 C SER A 54 6.488 4.133 -2.713 1.00 0.22 C ATOM 450 O SER A 54 6.173 3.227 -3.486 1.00 0.26 O ATOM 451 CB SER A 54 8.678 5.079 -1.920 1.00 0.38 C ATOM 452 OG SER A 54 9.905 4.728 -1.295 1.00 0.86 O ATOM 0 H SER A 54 8.785 2.683 -2.983 1.00 0.27 H new ATOM 0 HA SER A 54 7.312 3.963 -0.745 1.00 0.28 H new ATOM 0 HB2 SER A 54 8.848 5.291 -2.975 1.00 0.38 H new ATOM 0 HB3 SER A 54 8.282 5.990 -1.471 1.00 0.38 H new ATOM 0 HG SER A 54 10.546 5.462 -1.397 1.00 0.86 H new ATOM 458 N VAL A 55 5.856 5.281 -2.678 1.00 0.23 N ATOM 459 CA VAL A 55 4.719 5.516 -3.536 1.00 0.23 C ATOM 460 C VAL A 55 5.050 5.026 -4.929 1.00 0.24 C ATOM 461 O VAL A 55 4.244 4.386 -5.597 1.00 0.28 O ATOM 462 CB VAL A 55 4.371 7.007 -3.592 1.00 0.30 C ATOM 463 CG1 VAL A 55 3.808 7.366 -4.956 1.00 0.37 C ATOM 464 CG2 VAL A 55 3.389 7.360 -2.485 1.00 0.35 C ATOM 0 H VAL A 55 6.106 6.061 -2.071 1.00 0.23 H new ATOM 0 HA VAL A 55 3.859 4.979 -3.136 1.00 0.23 H new ATOM 0 HB VAL A 55 5.280 7.588 -3.438 1.00 0.30 H new ATOM 0 HG11 VAL A 55 3.565 8.428 -4.981 1.00 0.37 H new ATOM 0 HG12 VAL A 55 4.548 7.145 -5.725 1.00 0.37 H new ATOM 0 HG13 VAL A 55 2.906 6.783 -5.142 1.00 0.37 H new ATOM 0 HG21 VAL A 55 3.150 8.422 -2.536 1.00 0.35 H new ATOM 0 HG22 VAL A 55 2.477 6.776 -2.608 1.00 0.35 H new ATOM 0 HG23 VAL A 55 3.836 7.135 -1.517 1.00 0.35 H new ATOM 470 N GLU A 56 6.269 5.313 -5.328 1.00 0.28 N ATOM 471 CA GLU A 56 6.773 4.933 -6.627 1.00 0.36 C ATOM 472 C GLU A 56 6.422 3.485 -6.957 1.00 0.35 C ATOM 473 O GLU A 56 5.803 3.204 -7.981 1.00 0.46 O ATOM 474 CB GLU A 56 8.286 5.134 -6.660 1.00 0.43 C ATOM 475 CG GLU A 56 9.022 4.425 -5.536 1.00 0.55 C ATOM 476 CD GLU A 56 10.510 4.709 -5.537 1.00 1.07 C ATOM 477 OE1 GLU A 56 11.228 4.166 -6.400 1.00 1.37 O ATOM 478 OE2 GLU A 56 10.971 5.496 -4.683 1.00 1.90 O ATOM 0 H GLU A 56 6.943 5.821 -4.755 1.00 0.28 H new ATOM 0 HA GLU A 56 6.303 5.565 -7.381 1.00 0.36 H new ATOM 0 HB2 GLU A 56 8.670 4.777 -7.616 1.00 0.43 H new ATOM 0 HB3 GLU A 56 8.503 6.201 -6.608 1.00 0.43 H new ATOM 0 HG2 GLU A 56 8.599 4.733 -4.580 1.00 0.55 H new ATOM 0 HG3 GLU A 56 8.862 3.350 -5.624 1.00 0.55 H new ATOM 485 N GLU A 57 6.802 2.565 -6.082 1.00 0.29 N ATOM 486 CA GLU A 57 6.538 1.160 -6.301 1.00 0.34 C ATOM 487 C GLU A 57 5.153 0.789 -5.809 1.00 0.30 C ATOM 488 O GLU A 57 4.388 0.122 -6.503 1.00 0.36 O ATOM 489 CB GLU A 57 7.578 0.336 -5.574 1.00 0.39 C ATOM 490 CG GLU A 57 8.686 -0.169 -6.474 1.00 0.71 C ATOM 491 CD GLU A 57 8.286 -1.376 -7.296 1.00 1.09 C ATOM 492 OE1 GLU A 57 7.662 -1.201 -8.362 1.00 1.59 O ATOM 493 OE2 GLU A 57 8.607 -2.514 -6.889 1.00 1.54 O ATOM 0 H GLU A 57 7.295 2.772 -5.213 1.00 0.29 H new ATOM 0 HA GLU A 57 6.587 0.956 -7.371 1.00 0.34 H new ATOM 0 HB2 GLU A 57 8.014 0.938 -4.777 1.00 0.39 H new ATOM 0 HB3 GLU A 57 7.089 -0.515 -5.100 1.00 0.39 H new ATOM 0 HG2 GLU A 57 8.994 0.633 -7.145 1.00 0.71 H new ATOM 0 HG3 GLU A 57 9.552 -0.424 -5.864 1.00 0.71 H new ATOM 500 N ILE A 58 4.830 1.234 -4.609 1.00 0.24 N ATOM 501 CA ILE A 58 3.547 0.945 -4.026 1.00 0.24 C ATOM 502 C ILE A 58 2.455 1.324 -5.002 1.00 0.27 C ATOM 503 O ILE A 58 1.370 0.769 -4.989 1.00 0.36 O ATOM 504 CB ILE A 58 3.354 1.725 -2.722 1.00 0.21 C ATOM 505 CG1 ILE A 58 4.232 1.143 -1.615 1.00 0.27 C ATOM 506 CG2 ILE A 58 1.898 1.703 -2.310 1.00 0.26 C ATOM 507 CD1 ILE A 58 4.580 2.142 -0.533 1.00 0.30 C ATOM 0 H ILE A 58 5.445 1.798 -4.023 1.00 0.24 H new ATOM 0 HA ILE A 58 3.498 -0.121 -3.805 1.00 0.24 H new ATOM 0 HB ILE A 58 3.653 2.760 -2.888 1.00 0.21 H new ATOM 0 HG12 ILE A 58 3.719 0.294 -1.163 1.00 0.27 H new ATOM 0 HG13 ILE A 58 5.153 0.761 -2.056 1.00 0.27 H new ATOM 0 HG21 ILE A 58 1.774 2.261 -1.382 1.00 0.26 H new ATOM 0 HG22 ILE A 58 1.292 2.160 -3.092 1.00 0.26 H new ATOM 0 HG23 ILE A 58 1.578 0.672 -2.159 1.00 0.26 H new ATOM 0 HD11 ILE A 58 5.205 1.661 0.219 1.00 0.30 H new ATOM 0 HD12 ILE A 58 5.121 2.980 -0.972 1.00 0.30 H new ATOM 0 HD13 ILE A 58 3.665 2.506 -0.066 1.00 0.30 H new ATOM 514 N ALA A 59 2.753 2.287 -5.844 1.00 0.24 N ATOM 515 CA ALA A 59 1.806 2.748 -6.844 1.00 0.28 C ATOM 516 C ALA A 59 1.694 1.754 -7.995 1.00 0.34 C ATOM 517 O ALA A 59 1.440 2.137 -9.141 1.00 0.43 O ATOM 518 CB ALA A 59 2.228 4.108 -7.371 1.00 0.29 C ATOM 0 H ALA A 59 3.650 2.772 -5.859 1.00 0.24 H new ATOM 0 HA ALA A 59 0.827 2.832 -6.372 1.00 0.28 H new ATOM 0 HB1 ALA A 59 1.512 4.446 -8.120 1.00 0.29 H new ATOM 0 HB2 ALA A 59 2.258 4.823 -6.549 1.00 0.29 H new ATOM 0 HB3 ALA A 59 3.217 4.032 -7.822 1.00 0.29 H new ATOM 524 N LYS A 60 1.858 0.476 -7.693 1.00 0.34 N ATOM 525 CA LYS A 60 1.788 -0.559 -8.719 1.00 0.42 C ATOM 526 C LYS A 60 0.830 -1.650 -8.293 1.00 0.42 C ATOM 527 O LYS A 60 0.962 -2.812 -8.682 1.00 0.51 O ATOM 528 CB LYS A 60 3.170 -1.158 -8.987 1.00 0.49 C ATOM 529 CG LYS A 60 3.942 -0.435 -10.073 1.00 0.61 C ATOM 530 CD LYS A 60 4.474 0.903 -9.592 1.00 0.60 C ATOM 531 CE LYS A 60 5.147 1.665 -10.720 1.00 0.75 C ATOM 532 NZ LYS A 60 5.874 2.860 -10.224 1.00 1.10 N ATOM 0 H LYS A 60 2.040 0.129 -6.751 1.00 0.34 H new ATOM 0 HA LYS A 60 1.426 -0.101 -9.639 1.00 0.42 H new ATOM 0 HB2 LYS A 60 3.751 -1.138 -8.065 1.00 0.49 H new ATOM 0 HB3 LYS A 60 3.055 -2.205 -9.269 1.00 0.49 H new ATOM 0 HG2 LYS A 60 4.772 -1.058 -10.405 1.00 0.61 H new ATOM 0 HG3 LYS A 60 3.295 -0.280 -10.937 1.00 0.61 H new ATOM 0 HD2 LYS A 60 3.656 1.498 -9.186 1.00 0.60 H new ATOM 0 HD3 LYS A 60 5.186 0.744 -8.782 1.00 0.60 H new ATOM 0 HE2 LYS A 60 5.843 1.006 -11.239 1.00 0.75 H new ATOM 0 HE3 LYS A 60 4.397 1.973 -11.448 1.00 0.75 H new ATOM 0 HZ1 LYS A 60 5.378 3.721 -10.532 1.00 1.10 H new ATOM 0 HZ2 LYS A 60 5.914 2.836 -9.185 1.00 1.10 H new ATOM 0 HZ3 LYS A 60 6.841 2.862 -10.607 1.00 1.10 H new ATOM 546 N VAL A 61 -0.135 -1.261 -7.487 1.00 0.39 N ATOM 547 CA VAL A 61 -1.127 -2.186 -6.986 1.00 0.43 C ATOM 548 C VAL A 61 -2.500 -1.796 -7.552 1.00 0.50 C ATOM 549 O VAL A 61 -2.578 -0.937 -8.431 1.00 0.58 O ATOM 550 CB VAL A 61 -1.105 -2.204 -5.442 1.00 0.43 C ATOM 551 CG1 VAL A 61 -0.909 -3.624 -4.921 1.00 0.54 C ATOM 552 CG2 VAL A 61 0.003 -1.313 -4.924 1.00 0.35 C ATOM 0 H VAL A 61 -0.253 -0.301 -7.163 1.00 0.39 H new ATOM 0 HA VAL A 61 -0.904 -3.201 -7.314 1.00 0.43 H new ATOM 0 HB VAL A 61 -2.064 -1.829 -5.084 1.00 0.43 H new ATOM 0 HG11 VAL A 61 -0.897 -3.613 -3.831 1.00 0.54 H new ATOM 0 HG12 VAL A 61 -1.727 -4.255 -5.268 1.00 0.54 H new ATOM 0 HG13 VAL A 61 0.037 -4.020 -5.291 1.00 0.54 H new ATOM 0 HG21 VAL A 61 0.008 -1.334 -3.834 1.00 0.35 H new ATOM 0 HG22 VAL A 61 0.962 -1.671 -5.298 1.00 0.35 H new ATOM 0 HG23 VAL A 61 -0.162 -0.291 -5.266 1.00 0.35 H new ATOM 558 N PRO A 62 -3.593 -2.397 -7.080 1.00 0.56 N ATOM 559 CA PRO A 62 -4.933 -2.105 -7.599 1.00 0.66 C ATOM 560 C PRO A 62 -5.336 -0.647 -7.443 1.00 0.71 C ATOM 561 O PRO A 62 -5.062 0.189 -8.309 1.00 1.49 O ATOM 562 CB PRO A 62 -5.839 -3.044 -6.798 1.00 0.75 C ATOM 563 CG PRO A 62 -5.065 -3.346 -5.565 1.00 0.72 C ATOM 564 CD PRO A 62 -3.634 -3.380 -5.993 1.00 0.62 C ATOM 0 HA PRO A 62 -4.996 -2.266 -8.675 1.00 0.66 H new ATOM 0 HB2 PRO A 62 -6.792 -2.571 -6.562 1.00 0.75 H new ATOM 0 HB3 PRO A 62 -6.064 -3.952 -7.358 1.00 0.75 H new ATOM 0 HG2 PRO A 62 -5.229 -2.585 -4.802 1.00 0.72 H new ATOM 0 HG3 PRO A 62 -5.369 -4.300 -5.134 1.00 0.72 H new ATOM 0 HD2 PRO A 62 -2.962 -3.109 -5.178 1.00 0.62 H new ATOM 0 HD3 PRO A 62 -3.338 -4.372 -6.334 1.00 0.62 H new ATOM 572 N GLY A 63 -5.982 -0.347 -6.348 1.00 0.68 N ATOM 573 CA GLY A 63 -6.422 1.008 -6.091 1.00 0.65 C ATOM 574 C GLY A 63 -5.292 1.845 -5.546 1.00 0.48 C ATOM 575 O GLY A 63 -5.436 3.046 -5.301 1.00 0.52 O ATOM 0 H GLY A 63 -6.218 -1.018 -5.617 1.00 0.68 H new ATOM 0 HA2 GLY A 63 -6.799 1.453 -7.012 1.00 0.65 H new ATOM 0 HA3 GLY A 63 -7.248 0.998 -5.380 1.00 0.65 H new ATOM 579 N ILE A 64 -4.163 1.192 -5.347 1.00 0.39 N ATOM 580 CA ILE A 64 -2.981 1.826 -4.828 1.00 0.30 C ATOM 581 C ILE A 64 -2.151 2.443 -5.946 1.00 0.39 C ATOM 582 O ILE A 64 -1.290 1.789 -6.534 1.00 0.41 O ATOM 583 CB ILE A 64 -2.132 0.805 -4.069 1.00 0.30 C ATOM 584 CG1 ILE A 64 -3.048 -0.196 -3.358 1.00 0.36 C ATOM 585 CG2 ILE A 64 -1.218 1.506 -3.083 1.00 0.30 C ATOM 586 CD1 ILE A 64 -2.314 -1.216 -2.515 1.00 0.42 C ATOM 0 H ILE A 64 -4.046 0.198 -5.545 1.00 0.39 H new ATOM 0 HA ILE A 64 -3.295 2.621 -4.151 1.00 0.30 H new ATOM 0 HB ILE A 64 -1.504 0.261 -4.775 1.00 0.30 H new ATOM 0 HG12 ILE A 64 -3.743 0.352 -2.722 1.00 0.36 H new ATOM 0 HG13 ILE A 64 -3.645 -0.720 -4.105 1.00 0.36 H new ATOM 0 HG21 ILE A 64 -0.621 0.766 -2.551 1.00 0.30 H new ATOM 0 HG22 ILE A 64 -0.558 2.187 -3.620 1.00 0.30 H new ATOM 0 HG23 ILE A 64 -1.818 2.070 -2.368 1.00 0.30 H new ATOM 0 HD11 ILE A 64 -3.034 -1.887 -2.046 1.00 0.42 H new ATOM 0 HD12 ILE A 64 -1.639 -1.793 -3.147 1.00 0.42 H new ATOM 0 HD13 ILE A 64 -1.739 -0.704 -1.743 1.00 0.42 H new ATOM 593 N SER A 65 -2.438 3.691 -6.246 1.00 0.58 N ATOM 594 CA SER A 65 -1.728 4.422 -7.274 1.00 0.80 C ATOM 595 C SER A 65 -0.979 5.584 -6.651 1.00 0.98 C ATOM 596 O SER A 65 0.245 5.592 -6.578 1.00 1.90 O ATOM 597 CB SER A 65 -2.713 4.939 -8.314 1.00 0.75 C ATOM 598 OG SER A 65 -3.004 3.944 -9.284 1.00 1.17 O ATOM 0 H SER A 65 -3.171 4.229 -5.784 1.00 0.58 H new ATOM 0 HA SER A 65 -1.015 3.756 -7.760 1.00 0.80 H new ATOM 0 HB2 SER A 65 -3.634 5.252 -7.822 1.00 0.75 H new ATOM 0 HB3 SER A 65 -2.299 5.819 -8.805 1.00 0.75 H new ATOM 0 HG SER A 65 -3.640 4.301 -9.939 1.00 1.17 H new ATOM 604 N GLN A 66 -1.735 6.561 -6.197 1.00 0.76 N ATOM 605 CA GLN A 66 -1.169 7.724 -5.550 1.00 0.75 C ATOM 606 C GLN A 66 -1.809 7.885 -4.190 1.00 0.61 C ATOM 607 O GLN A 66 -1.126 8.013 -3.180 1.00 0.69 O ATOM 608 CB GLN A 66 -1.398 8.988 -6.377 1.00 0.79 C ATOM 609 CG GLN A 66 -0.717 10.213 -5.791 1.00 1.07 C ATOM 610 CD GLN A 66 0.711 9.933 -5.369 1.00 1.20 C ATOM 611 OE1 GLN A 66 1.412 9.130 -5.993 1.00 2.04 O ATOM 612 NE2 GLN A 66 1.149 10.582 -4.302 1.00 1.26 N ATOM 0 H GLN A 66 -2.753 6.571 -6.266 1.00 0.76 H new ATOM 0 HA GLN A 66 -0.093 7.579 -5.451 1.00 0.75 H new ATOM 0 HB2 GLN A 66 -1.030 8.824 -7.390 1.00 0.79 H new ATOM 0 HB3 GLN A 66 -2.469 9.176 -6.454 1.00 0.79 H new ATOM 0 HG2 GLN A 66 -0.725 11.017 -6.527 1.00 1.07 H new ATOM 0 HG3 GLN A 66 -1.285 10.564 -4.930 1.00 1.07 H new ATOM 0 HE21 GLN A 66 0.536 11.237 -3.816 1.00 1.26 H new ATOM 0 HE22 GLN A 66 2.099 10.427 -3.966 1.00 1.26 H new ATOM 620 N GLY A 67 -3.129 7.842 -4.169 1.00 0.48 N ATOM 621 CA GLY A 67 -3.838 7.990 -2.919 1.00 0.48 C ATOM 622 C GLY A 67 -3.472 6.897 -1.938 1.00 0.41 C ATOM 623 O GLY A 67 -2.916 7.159 -0.873 1.00 0.55 O ATOM 0 H GLY A 67 -3.720 7.708 -4.990 1.00 0.48 H new ATOM 0 HA2 GLY A 67 -3.609 8.962 -2.483 1.00 0.48 H new ATOM 0 HA3 GLY A 67 -4.912 7.969 -3.104 1.00 0.48 H new ATOM 627 N LEU A 68 -3.768 5.664 -2.311 1.00 0.27 N ATOM 628 CA LEU A 68 -3.449 4.519 -1.480 1.00 0.24 C ATOM 629 C LEU A 68 -1.947 4.369 -1.402 1.00 0.19 C ATOM 630 O LEU A 68 -1.397 4.105 -0.346 1.00 0.19 O ATOM 631 CB LEU A 68 -4.079 3.238 -2.044 1.00 0.27 C ATOM 632 CG LEU A 68 -4.767 2.335 -1.016 1.00 0.33 C ATOM 633 CD1 LEU A 68 -3.892 2.150 0.209 1.00 0.39 C ATOM 634 CD2 LEU A 68 -6.122 2.907 -0.633 1.00 0.42 C ATOM 0 H LEU A 68 -4.231 5.431 -3.189 1.00 0.27 H new ATOM 0 HA LEU A 68 -3.857 4.681 -0.482 1.00 0.24 H new ATOM 0 HB2 LEU A 68 -4.809 3.517 -2.804 1.00 0.27 H new ATOM 0 HB3 LEU A 68 -3.302 2.662 -2.546 1.00 0.27 H new ATOM 0 HG LEU A 68 -4.923 1.355 -1.467 1.00 0.33 H new ATOM 0 HD11 LEU A 68 -4.401 1.505 0.926 1.00 0.39 H new ATOM 0 HD12 LEU A 68 -2.947 1.692 -0.084 1.00 0.39 H new ATOM 0 HD13 LEU A 68 -3.698 3.120 0.667 1.00 0.39 H new ATOM 0 HD21 LEU A 68 -6.599 2.254 0.098 1.00 0.42 H new ATOM 0 HD22 LEU A 68 -5.989 3.899 -0.202 1.00 0.42 H new ATOM 0 HD23 LEU A 68 -6.751 2.978 -1.520 1.00 0.42 H new ATOM 642 N ALA A 69 -1.285 4.557 -2.531 1.00 0.19 N ATOM 643 CA ALA A 69 0.165 4.448 -2.571 1.00 0.18 C ATOM 644 C ALA A 69 0.756 5.328 -1.490 1.00 0.15 C ATOM 645 O ALA A 69 1.625 4.905 -0.733 1.00 0.20 O ATOM 646 CB ALA A 69 0.720 4.823 -3.939 1.00 0.24 C ATOM 0 H ALA A 69 -1.722 4.784 -3.424 1.00 0.19 H new ATOM 0 HA ALA A 69 0.444 3.410 -2.391 1.00 0.18 H new ATOM 0 HB1 ALA A 69 1.806 4.729 -3.929 1.00 0.24 H new ATOM 0 HB2 ALA A 69 0.305 4.157 -4.695 1.00 0.24 H new ATOM 0 HB3 ALA A 69 0.447 5.852 -4.173 1.00 0.24 H new ATOM 652 N GLU A 70 0.276 6.558 -1.428 1.00 0.18 N ATOM 653 CA GLU A 70 0.716 7.497 -0.418 1.00 0.21 C ATOM 654 C GLU A 70 0.415 6.922 0.948 1.00 0.21 C ATOM 655 O GLU A 70 1.296 6.727 1.788 1.00 0.25 O ATOM 656 CB GLU A 70 -0.030 8.802 -0.587 1.00 0.28 C ATOM 657 CG GLU A 70 0.522 9.650 -1.680 1.00 0.39 C ATOM 658 CD GLU A 70 1.658 10.540 -1.233 1.00 0.67 C ATOM 659 OE1 GLU A 70 1.577 11.102 -0.115 1.00 0.81 O ATOM 660 OE2 GLU A 70 2.624 10.707 -2.000 1.00 1.10 O ATOM 0 H GLU A 70 -0.423 6.929 -2.071 1.00 0.18 H new ATOM 0 HA GLU A 70 1.787 7.676 -0.519 1.00 0.21 H new ATOM 0 HB2 GLU A 70 -1.079 8.590 -0.793 1.00 0.28 H new ATOM 0 HB3 GLU A 70 0.005 9.358 0.350 1.00 0.28 H new ATOM 0 HG2 GLU A 70 0.870 9.007 -2.488 1.00 0.39 H new ATOM 0 HG3 GLU A 70 -0.277 10.270 -2.088 1.00 0.39 H new ATOM 667 N LYS A 71 -0.858 6.613 1.125 1.00 0.23 N ATOM 668 CA LYS A 71 -1.370 6.055 2.354 1.00 0.28 C ATOM 669 C LYS A 71 -0.486 4.919 2.828 1.00 0.30 C ATOM 670 O LYS A 71 -0.134 4.825 4.006 1.00 0.41 O ATOM 671 CB LYS A 71 -2.787 5.554 2.095 1.00 0.32 C ATOM 672 CG LYS A 71 -3.849 6.624 2.235 1.00 0.52 C ATOM 673 CD LYS A 71 -3.346 7.992 1.795 1.00 0.42 C ATOM 674 CE LYS A 71 -4.466 8.841 1.223 1.00 0.56 C ATOM 675 NZ LYS A 71 -5.456 9.214 2.262 1.00 1.08 N ATOM 0 H LYS A 71 -1.570 6.746 0.407 1.00 0.23 H new ATOM 0 HA LYS A 71 -1.380 6.816 3.134 1.00 0.28 H new ATOM 0 HB2 LYS A 71 -2.836 5.136 1.090 1.00 0.32 H new ATOM 0 HB3 LYS A 71 -3.008 4.743 2.789 1.00 0.32 H new ATOM 0 HG2 LYS A 71 -4.720 6.350 1.640 1.00 0.52 H new ATOM 0 HG3 LYS A 71 -4.176 6.675 3.273 1.00 0.52 H new ATOM 0 HD2 LYS A 71 -2.897 8.506 2.645 1.00 0.42 H new ATOM 0 HD3 LYS A 71 -2.563 7.869 1.047 1.00 0.42 H new ATOM 0 HE2 LYS A 71 -4.048 9.744 0.778 1.00 0.56 H new ATOM 0 HE3 LYS A 71 -4.966 8.294 0.424 1.00 0.56 H new ATOM 0 HZ1 LYS A 71 -6.206 9.794 1.834 1.00 1.08 H new ATOM 0 HZ2 LYS A 71 -5.873 8.353 2.669 1.00 1.08 H new ATOM 0 HZ3 LYS A 71 -4.984 9.758 3.012 1.00 1.08 H new ATOM 689 N ILE A 72 -0.118 4.068 1.894 1.00 0.23 N ATOM 690 CA ILE A 72 0.723 2.930 2.190 1.00 0.25 C ATOM 691 C ILE A 72 2.147 3.376 2.435 1.00 0.24 C ATOM 692 O ILE A 72 2.777 2.964 3.403 1.00 0.29 O ATOM 693 CB ILE A 72 0.698 1.910 1.045 1.00 0.25 C ATOM 694 CG1 ILE A 72 -0.734 1.460 0.788 1.00 0.29 C ATOM 695 CG2 ILE A 72 1.580 0.715 1.358 1.00 0.29 C ATOM 696 CD1 ILE A 72 -0.826 0.301 -0.169 1.00 0.34 C ATOM 0 H ILE A 72 -0.392 4.145 0.914 1.00 0.23 H new ATOM 0 HA ILE A 72 0.331 2.455 3.089 1.00 0.25 H new ATOM 0 HB ILE A 72 1.091 2.388 0.148 1.00 0.25 H new ATOM 0 HG12 ILE A 72 -1.196 1.179 1.735 1.00 0.29 H new ATOM 0 HG13 ILE A 72 -1.306 2.298 0.390 1.00 0.29 H new ATOM 0 HG21 ILE A 72 1.543 0.008 0.529 1.00 0.29 H new ATOM 0 HG22 ILE A 72 2.607 1.049 1.504 1.00 0.29 H new ATOM 0 HG23 ILE A 72 1.224 0.228 2.266 1.00 0.29 H new ATOM 0 HD11 ILE A 72 -1.872 0.028 -0.310 1.00 0.34 H new ATOM 0 HD12 ILE A 72 -0.392 0.585 -1.128 1.00 0.34 H new ATOM 0 HD13 ILE A 72 -0.280 -0.551 0.237 1.00 0.34 H new ATOM 703 N PHE A 73 2.640 4.255 1.575 1.00 0.22 N ATOM 704 CA PHE A 73 3.998 4.741 1.708 1.00 0.25 C ATOM 705 C PHE A 73 4.235 5.187 3.139 1.00 0.31 C ATOM 706 O PHE A 73 5.165 4.732 3.814 1.00 0.41 O ATOM 707 CB PHE A 73 4.265 5.904 0.756 1.00 0.28 C ATOM 708 CG PHE A 73 5.367 6.794 1.244 1.00 0.34 C ATOM 709 CD1 PHE A 73 6.694 6.452 1.040 1.00 0.54 C ATOM 710 CD2 PHE A 73 5.076 7.954 1.941 1.00 0.54 C ATOM 711 CE1 PHE A 73 7.710 7.255 1.520 1.00 0.66 C ATOM 712 CE2 PHE A 73 6.086 8.758 2.429 1.00 0.66 C ATOM 713 CZ PHE A 73 7.403 8.410 2.219 1.00 0.64 C ATOM 0 H PHE A 73 2.122 4.641 0.785 1.00 0.22 H new ATOM 0 HA PHE A 73 4.680 3.931 1.452 1.00 0.25 H new ATOM 0 HB2 PHE A 73 4.525 5.513 -0.228 1.00 0.28 H new ATOM 0 HB3 PHE A 73 3.354 6.490 0.636 1.00 0.28 H new ATOM 0 HD1 PHE A 73 6.936 5.548 0.500 1.00 0.54 H new ATOM 0 HD2 PHE A 73 4.046 8.233 2.105 1.00 0.54 H new ATOM 0 HE1 PHE A 73 8.741 6.983 1.351 1.00 0.66 H new ATOM 0 HE2 PHE A 73 5.845 9.658 2.975 1.00 0.66 H new ATOM 0 HZ PHE A 73 8.195 9.038 2.599 1.00 0.64 H new ATOM 723 N TRP A 74 3.380 6.076 3.601 1.00 0.34 N ATOM 724 CA TRP A 74 3.470 6.584 4.951 1.00 0.45 C ATOM 725 C TRP A 74 3.236 5.443 5.922 1.00 0.48 C ATOM 726 O TRP A 74 3.657 5.473 7.079 1.00 0.64 O ATOM 727 CB TRP A 74 2.445 7.700 5.156 1.00 0.59 C ATOM 728 CG TRP A 74 2.686 8.887 4.271 1.00 0.71 C ATOM 729 CD1 TRP A 74 2.079 9.169 3.080 1.00 0.90 C ATOM 730 CD2 TRP A 74 3.609 9.950 4.513 1.00 0.88 C ATOM 731 NE1 TRP A 74 2.585 10.338 2.560 1.00 1.04 N ATOM 732 CE2 TRP A 74 3.522 10.838 3.425 1.00 1.04 C ATOM 733 CE3 TRP A 74 4.506 10.233 5.542 1.00 1.09 C ATOM 734 CZ2 TRP A 74 4.296 11.993 3.347 1.00 1.31 C ATOM 735 CZ3 TRP A 74 5.272 11.378 5.464 1.00 1.42 C ATOM 736 CH2 TRP A 74 5.165 12.245 4.374 1.00 1.50 C ATOM 0 H TRP A 74 2.610 6.463 3.055 1.00 0.34 H new ATOM 0 HA TRP A 74 4.461 7.002 5.129 1.00 0.45 H new ATOM 0 HB2 TRP A 74 1.446 7.308 4.965 1.00 0.59 H new ATOM 0 HB3 TRP A 74 2.468 8.020 6.198 1.00 0.59 H new ATOM 0 HD1 TRP A 74 1.315 8.564 2.615 1.00 0.90 H new ATOM 0 HE1 TRP A 74 2.308 10.763 1.675 1.00 1.04 H new ATOM 0 HE3 TRP A 74 4.600 9.567 6.387 1.00 1.09 H new ATOM 0 HZ2 TRP A 74 4.214 12.666 2.506 1.00 1.31 H new ATOM 0 HZ3 TRP A 74 5.966 11.608 6.259 1.00 1.42 H new ATOM 0 HH2 TRP A 74 5.780 13.132 4.341 1.00 1.50 H new ATOM 747 N SER A 75 2.580 4.413 5.421 1.00 0.52 N ATOM 748 CA SER A 75 2.277 3.246 6.213 1.00 0.67 C ATOM 749 C SER A 75 3.555 2.481 6.544 1.00 0.76 C ATOM 750 O SER A 75 3.559 1.605 7.413 1.00 1.22 O ATOM 751 CB SER A 75 1.280 2.353 5.468 1.00 0.84 C ATOM 752 OG SER A 75 0.546 1.546 6.371 1.00 1.00 O ATOM 0 H SER A 75 2.246 4.366 4.458 1.00 0.52 H new ATOM 0 HA SER A 75 1.822 3.562 7.152 1.00 0.67 H new ATOM 0 HB2 SER A 75 0.595 2.972 4.889 1.00 0.84 H new ATOM 0 HB3 SER A 75 1.813 1.719 4.760 1.00 0.84 H new ATOM 0 HG SER A 75 -0.389 1.499 6.082 1.00 1.00 H new ATOM 758 N LEU A 76 4.638 2.794 5.838 1.00 0.64 N ATOM 759 CA LEU A 76 5.921 2.145 6.093 1.00 0.84 C ATOM 760 C LEU A 76 6.969 3.187 6.411 1.00 1.07 C ATOM 761 O LEU A 76 7.472 3.291 7.528 1.00 1.45 O ATOM 762 CB LEU A 76 6.440 1.354 4.885 1.00 0.92 C ATOM 763 CG LEU A 76 5.426 0.872 3.857 1.00 0.74 C ATOM 764 CD1 LEU A 76 4.169 0.349 4.521 1.00 1.19 C ATOM 765 CD2 LEU A 76 5.121 1.994 2.882 1.00 1.31 C ATOM 0 H LEU A 76 4.654 3.488 5.090 1.00 0.64 H new ATOM 0 HA LEU A 76 5.752 1.461 6.925 1.00 0.84 H new ATOM 0 HB2 LEU A 76 7.170 1.976 4.367 1.00 0.92 H new ATOM 0 HB3 LEU A 76 6.974 0.482 5.262 1.00 0.92 H new ATOM 0 HG LEU A 76 5.855 0.037 3.303 1.00 0.74 H new ATOM 0 HD11 LEU A 76 3.467 0.013 3.758 1.00 1.19 H new ATOM 0 HD12 LEU A 76 4.423 -0.487 5.173 1.00 1.19 H new ATOM 0 HD13 LEU A 76 3.711 1.143 5.111 1.00 1.19 H new ATOM 0 HD21 LEU A 76 4.395 1.649 2.146 1.00 1.31 H new ATOM 0 HD22 LEU A 76 4.711 2.846 3.424 1.00 1.31 H new ATOM 0 HD23 LEU A 76 6.038 2.294 2.374 1.00 1.31 H new