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= -0.179 F(o=-1.2,f=-0.41) USER MOD Set 1.2: A 52 ASN :FLIP amide:sc= -0.228 F(o=-1.9!,f=-0.41) USER MOD Single : A 35 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0795) USER MOD Single : A 38 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 39 MET CE :methyl -159:sc= 0 (180deg=-0.604) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 TYR OH : rot 180:sc= -1.76! USER MOD Single : A 44 MET CE :methyl 131:sc= -2.31 (180deg=-4.51!) USER MOD Single : A 54 SER OG : rot 79:sc= 0.31 USER MOD Single : A 60 LYS NZ :NH3+ -125:sc= -0.0369! (180deg=-2.72!) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= -3! C(o=-3!,f=-12!) USER MOD Single : A 71 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0514) USER MOD Single : A 75 SER OG : rot 180:sc= -0.215 USER MOD ----------------------------------------------------------------- ATOM 146 N LYS A 35 -6.879 -4.886 3.797 1.00 1.11 N ATOM 147 CA LYS A 35 -6.120 -5.762 2.920 1.00 0.99 C ATOM 148 C LYS A 35 -5.045 -4.975 2.185 1.00 0.77 C ATOM 149 O LYS A 35 -4.142 -5.546 1.579 1.00 0.72 O ATOM 150 CB LYS A 35 -7.047 -6.426 1.904 1.00 1.27 C ATOM 151 CG LYS A 35 -8.436 -6.719 2.442 1.00 1.65 C ATOM 152 CD LYS A 35 -9.408 -7.026 1.318 1.00 2.10 C ATOM 153 CE LYS A 35 -9.026 -8.302 0.584 1.00 2.80 C ATOM 154 NZ LYS A 35 -9.224 -9.511 1.428 1.00 3.09 N ATOM 0 HA LYS A 35 -5.646 -6.530 3.531 1.00 0.99 H new ATOM 0 HB2 LYS A 35 -7.135 -5.781 1.030 1.00 1.27 H new ATOM 0 HB3 LYS A 35 -6.594 -7.358 1.568 1.00 1.27 H new ATOM 0 HG2 LYS A 35 -8.392 -7.564 3.129 1.00 1.65 H new ATOM 0 HG3 LYS A 35 -8.795 -5.863 3.013 1.00 1.65 H new ATOM 0 HD2 LYS A 35 -10.415 -7.126 1.723 1.00 2.10 H new ATOM 0 HD3 LYS A 35 -9.428 -6.193 0.615 1.00 2.10 H new ATOM 0 HE2 LYS A 35 -9.624 -8.391 -0.323 1.00 2.80 H new ATOM 0 HE3 LYS A 35 -7.983 -8.243 0.274 1.00 2.80 H new ATOM 0 HZ1 LYS A 35 -9.099 -10.364 0.847 1.00 3.09 H new ATOM 0 HZ2 LYS A 35 -8.527 -9.513 2.200 1.00 3.09 H new ATOM 0 HZ3 LYS A 35 -10.184 -9.502 1.828 1.00 3.09 H new ATOM 168 N ARG A 36 -5.132 -3.659 2.274 1.00 0.85 N ATOM 169 CA ARG A 36 -4.214 -2.781 1.597 1.00 0.99 C ATOM 170 C ARG A 36 -2.765 -3.221 1.767 1.00 0.92 C ATOM 171 O ARG A 36 -2.080 -3.509 0.791 1.00 0.97 O ATOM 172 CB ARG A 36 -4.436 -1.373 2.130 1.00 1.30 C ATOM 173 CG ARG A 36 -3.273 -0.776 2.869 1.00 2.08 C ATOM 174 CD ARG A 36 -3.080 0.634 2.410 1.00 1.96 C ATOM 175 NE ARG A 36 -4.309 1.418 2.523 1.00 2.69 N ATOM 176 CZ ARG A 36 -4.383 2.613 3.101 1.00 3.46 C ATOM 177 NH1 ARG A 36 -3.301 3.152 3.651 1.00 3.76 N ATOM 178 NH2 ARG A 36 -5.538 3.269 3.135 1.00 4.32 N ATOM 0 H ARG A 36 -5.845 -3.176 2.820 1.00 0.85 H new ATOM 0 HA ARG A 36 -4.406 -2.812 0.525 1.00 0.99 H new ATOM 0 HB2 ARG A 36 -4.687 -0.721 1.293 1.00 1.30 H new ATOM 0 HB3 ARG A 36 -5.300 -1.386 2.795 1.00 1.30 H new ATOM 0 HG2 ARG A 36 -3.456 -0.801 3.943 1.00 2.08 H new ATOM 0 HG3 ARG A 36 -2.370 -1.359 2.686 1.00 2.08 H new ATOM 0 HD2 ARG A 36 -2.294 1.104 3.001 1.00 1.96 H new ATOM 0 HD3 ARG A 36 -2.743 0.635 1.373 1.00 1.96 H new ATOM 0 HE ARG A 36 -5.165 1.023 2.133 1.00 2.69 H new ATOM 0 HH11 ARG A 36 -2.414 2.649 3.630 1.00 3.76 H new ATOM 0 HH12 ARG A 36 -3.357 4.069 4.095 1.00 3.76 H new ATOM 0 HH21 ARG A 36 -6.372 2.856 2.717 1.00 4.32 H new ATOM 0 HH22 ARG A 36 -5.591 4.186 3.579 1.00 4.32 H new ATOM 190 N ARG A 37 -2.303 -3.293 3.000 1.00 0.98 N ATOM 191 CA ARG A 37 -0.935 -3.696 3.261 1.00 1.15 C ATOM 192 C ARG A 37 -0.698 -5.085 2.699 1.00 0.98 C ATOM 193 O ARG A 37 0.302 -5.348 2.023 1.00 1.10 O ATOM 194 CB ARG A 37 -0.646 -3.668 4.760 1.00 1.43 C ATOM 195 CG ARG A 37 -0.465 -2.275 5.328 1.00 1.65 C ATOM 196 CD ARG A 37 0.993 -1.877 5.286 1.00 2.38 C ATOM 197 NE ARG A 37 1.832 -2.855 5.976 1.00 2.87 N ATOM 198 CZ ARG A 37 2.502 -2.605 7.098 1.00 3.44 C ATOM 199 NH1 ARG A 37 2.465 -1.399 7.646 1.00 3.74 N ATOM 200 NH2 ARG A 37 3.204 -3.565 7.681 1.00 4.10 N ATOM 0 H ARG A 37 -2.851 -3.079 3.833 1.00 0.98 H new ATOM 0 HA ARG A 37 -0.258 -2.995 2.773 1.00 1.15 H new ATOM 0 HB2 ARG A 37 -1.464 -4.160 5.286 1.00 1.43 H new ATOM 0 HB3 ARG A 37 0.255 -4.249 4.957 1.00 1.43 H new ATOM 0 HG2 ARG A 37 -1.060 -1.562 4.758 1.00 1.65 H new ATOM 0 HG3 ARG A 37 -0.828 -2.244 6.355 1.00 1.65 H new ATOM 0 HD2 ARG A 37 1.317 -1.784 4.249 1.00 2.38 H new ATOM 0 HD3 ARG A 37 1.118 -0.898 5.748 1.00 2.38 H new ATOM 0 HE ARG A 37 1.909 -3.788 5.572 1.00 2.87 H new ATOM 0 HH11 ARG A 37 1.921 -0.656 7.208 1.00 3.74 H new ATOM 0 HH12 ARG A 37 2.981 -1.214 8.506 1.00 3.74 H new ATOM 0 HH21 ARG A 37 3.232 -4.498 7.270 1.00 4.10 H new ATOM 0 HH22 ARG A 37 3.717 -3.371 8.541 1.00 4.10 H new ATOM 212 N GLN A 38 -1.637 -5.969 2.974 1.00 0.83 N ATOM 213 CA GLN A 38 -1.561 -7.326 2.499 1.00 0.84 C ATOM 214 C GLN A 38 -1.292 -7.339 1.007 1.00 0.68 C ATOM 215 O GLN A 38 -0.433 -8.078 0.524 1.00 0.73 O ATOM 216 CB GLN A 38 -2.862 -8.058 2.806 1.00 0.91 C ATOM 217 CG GLN A 38 -2.642 -9.351 3.552 1.00 1.48 C ATOM 218 CD GLN A 38 -3.916 -10.150 3.720 1.00 1.79 C ATOM 219 OE1 GLN A 38 -4.839 -10.049 2.911 1.00 2.13 O ATOM 220 NE2 GLN A 38 -3.974 -10.956 4.765 1.00 2.29 N ATOM 0 H GLN A 38 -2.467 -5.763 3.530 1.00 0.83 H new ATOM 0 HA GLN A 38 -0.742 -7.835 3.007 1.00 0.84 H new ATOM 0 HB2 GLN A 38 -3.509 -7.409 3.396 1.00 0.91 H new ATOM 0 HB3 GLN A 38 -3.385 -8.266 1.873 1.00 0.91 H new ATOM 0 HG2 GLN A 38 -1.907 -9.954 3.018 1.00 1.48 H new ATOM 0 HG3 GLN A 38 -2.222 -9.133 4.534 1.00 1.48 H new ATOM 0 HE21 GLN A 38 -3.187 -11.010 5.412 1.00 2.29 H new ATOM 0 HE22 GLN A 38 -4.806 -11.524 4.925 1.00 2.29 H new ATOM 228 N MET A 39 -2.019 -6.502 0.283 1.00 0.59 N ATOM 229 CA MET A 39 -1.853 -6.412 -1.155 1.00 0.57 C ATOM 230 C MET A 39 -0.379 -6.320 -1.477 1.00 0.45 C ATOM 231 O MET A 39 0.179 -7.190 -2.145 1.00 0.46 O ATOM 232 CB MET A 39 -2.594 -5.192 -1.711 1.00 0.72 C ATOM 233 CG MET A 39 -4.098 -5.247 -1.501 1.00 0.86 C ATOM 234 SD MET A 39 -4.924 -3.691 -1.898 1.00 1.35 S ATOM 235 CE MET A 39 -6.578 -4.043 -1.306 1.00 2.17 C ATOM 0 H MET A 39 -2.727 -5.878 0.669 1.00 0.59 H new ATOM 0 HA MET A 39 -2.275 -7.303 -1.620 1.00 0.57 H new ATOM 0 HB2 MET A 39 -2.202 -4.292 -1.237 1.00 0.72 H new ATOM 0 HB3 MET A 39 -2.387 -5.107 -2.778 1.00 0.72 H new ATOM 0 HG2 MET A 39 -4.517 -6.042 -2.118 1.00 0.86 H new ATOM 0 HG3 MET A 39 -4.305 -5.507 -0.463 1.00 0.86 H new ATOM 0 HE1 MET A 39 -7.288 -3.372 -1.790 1.00 2.17 H new ATOM 0 HE2 MET A 39 -6.836 -5.076 -1.541 1.00 2.17 H new ATOM 0 HE3 MET A 39 -6.617 -3.896 -0.227 1.00 2.17 H new ATOM 245 N LEU A 40 0.259 -5.278 -0.980 1.00 0.43 N ATOM 246 CA LEU A 40 1.673 -5.099 -1.212 1.00 0.39 C ATOM 247 C LEU A 40 2.407 -6.391 -0.919 1.00 0.32 C ATOM 248 O LEU A 40 3.161 -6.898 -1.744 1.00 0.33 O ATOM 249 CB LEU A 40 2.218 -3.984 -0.331 1.00 0.51 C ATOM 250 CG LEU A 40 1.628 -2.610 -0.611 1.00 0.73 C ATOM 251 CD1 LEU A 40 1.678 -2.307 -2.101 1.00 1.45 C ATOM 252 CD2 LEU A 40 0.205 -2.520 -0.081 1.00 0.91 C ATOM 0 H LEU A 40 -0.179 -4.549 -0.417 1.00 0.43 H new ATOM 0 HA LEU A 40 1.826 -4.825 -2.256 1.00 0.39 H new ATOM 0 HB2 LEU A 40 2.032 -4.239 0.712 1.00 0.51 H new ATOM 0 HB3 LEU A 40 3.299 -3.934 -0.459 1.00 0.51 H new ATOM 0 HG LEU A 40 2.226 -1.861 -0.092 1.00 0.73 H new ATOM 0 HD11 LEU A 40 1.252 -1.321 -2.286 1.00 1.45 H new ATOM 0 HD12 LEU A 40 2.713 -2.325 -2.441 1.00 1.45 H new ATOM 0 HD13 LEU A 40 1.104 -3.058 -2.644 1.00 1.45 H new ATOM 0 HD21 LEU A 40 -0.200 -1.530 -0.291 1.00 0.91 H new ATOM 0 HD22 LEU A 40 -0.413 -3.275 -0.567 1.00 0.91 H new ATOM 0 HD23 LEU A 40 0.206 -2.691 0.996 1.00 0.91 H new ATOM 260 N LEU A 41 2.149 -6.942 0.252 1.00 0.34 N ATOM 261 CA LEU A 41 2.792 -8.171 0.672 1.00 0.37 C ATOM 262 C LEU A 41 2.535 -9.287 -0.325 1.00 0.36 C ATOM 263 O LEU A 41 3.403 -10.112 -0.583 1.00 0.45 O ATOM 264 CB LEU A 41 2.319 -8.569 2.066 1.00 0.46 C ATOM 265 CG LEU A 41 3.070 -7.882 3.201 1.00 0.61 C ATOM 266 CD1 LEU A 41 4.326 -8.657 3.541 1.00 0.99 C ATOM 267 CD2 LEU A 41 3.423 -6.460 2.805 1.00 0.91 C ATOM 0 H LEU A 41 1.495 -6.555 0.932 1.00 0.34 H new ATOM 0 HA LEU A 41 3.868 -7.999 0.710 1.00 0.37 H new ATOM 0 HB2 LEU A 41 1.257 -8.339 2.157 1.00 0.46 H new ATOM 0 HB3 LEU A 41 2.422 -9.648 2.178 1.00 0.46 H new ATOM 0 HG LEU A 41 2.428 -7.853 4.081 1.00 0.61 H new ATOM 0 HD11 LEU A 41 4.854 -8.157 4.353 1.00 0.99 H new ATOM 0 HD12 LEU A 41 4.058 -9.667 3.851 1.00 0.99 H new ATOM 0 HD13 LEU A 41 4.972 -8.706 2.664 1.00 0.99 H new ATOM 0 HD21 LEU A 41 3.959 -5.977 3.622 1.00 0.91 H new ATOM 0 HD22 LEU A 41 4.054 -6.476 1.916 1.00 0.91 H new ATOM 0 HD23 LEU A 41 2.510 -5.904 2.592 1.00 0.91 H new ATOM 275 N LYS A 42 1.354 -9.305 -0.900 1.00 0.40 N ATOM 276 CA LYS A 42 1.020 -10.325 -1.874 1.00 0.48 C ATOM 277 C LYS A 42 1.596 -9.954 -3.222 1.00 0.46 C ATOM 278 O LYS A 42 1.784 -10.797 -4.100 1.00 0.55 O ATOM 279 CB LYS A 42 -0.487 -10.516 -1.950 1.00 0.59 C ATOM 280 CG LYS A 42 -1.004 -11.480 -0.901 1.00 0.75 C ATOM 281 CD LYS A 42 -0.226 -11.353 0.401 1.00 0.98 C ATOM 282 CE LYS A 42 -0.740 -12.325 1.447 1.00 1.27 C ATOM 283 NZ LYS A 42 0.210 -12.473 2.582 1.00 1.83 N ATOM 0 H LYS A 42 0.612 -8.631 -0.714 1.00 0.40 H new ATOM 0 HA LYS A 42 1.457 -11.274 -1.564 1.00 0.48 H new ATOM 0 HB2 LYS A 42 -0.979 -9.551 -1.826 1.00 0.59 H new ATOM 0 HB3 LYS A 42 -0.754 -10.885 -2.940 1.00 0.59 H new ATOM 0 HG2 LYS A 42 -2.061 -11.286 -0.716 1.00 0.75 H new ATOM 0 HG3 LYS A 42 -0.928 -12.501 -1.274 1.00 0.75 H new ATOM 0 HD2 LYS A 42 0.831 -11.541 0.215 1.00 0.98 H new ATOM 0 HD3 LYS A 42 -0.307 -10.333 0.778 1.00 0.98 H new ATOM 0 HE2 LYS A 42 -1.703 -11.978 1.822 1.00 1.27 H new ATOM 0 HE3 LYS A 42 -0.909 -13.298 0.986 1.00 1.27 H new ATOM 0 HZ1 LYS A 42 -0.178 -13.145 3.274 1.00 1.83 H new ATOM 0 HZ2 LYS A 42 1.121 -12.828 2.228 1.00 1.83 H new ATOM 0 HZ3 LYS A 42 0.352 -11.549 3.038 1.00 1.83 H new ATOM 297 N TYR A 43 1.881 -8.683 -3.371 1.00 0.40 N ATOM 298 CA TYR A 43 2.452 -8.175 -4.601 1.00 0.42 C ATOM 299 C TYR A 43 3.969 -8.319 -4.595 1.00 0.42 C ATOM 300 O TYR A 43 4.589 -8.498 -5.645 1.00 0.55 O ATOM 301 CB TYR A 43 2.043 -6.714 -4.791 1.00 0.45 C ATOM 302 CG TYR A 43 0.747 -6.555 -5.551 1.00 0.54 C ATOM 303 CD1 TYR A 43 -0.421 -7.168 -5.113 1.00 0.71 C ATOM 304 CD2 TYR A 43 0.686 -5.785 -6.708 1.00 0.77 C ATOM 305 CE1 TYR A 43 -1.608 -7.022 -5.807 1.00 0.86 C ATOM 306 CE2 TYR A 43 -0.497 -5.632 -7.405 1.00 0.96 C ATOM 307 CZ TYR A 43 -1.642 -6.272 -6.952 1.00 0.93 C ATOM 308 OH TYR A 43 -2.824 -6.094 -7.638 1.00 1.17 O ATOM 0 H TYR A 43 1.727 -7.975 -2.653 1.00 0.40 H new ATOM 0 HA TYR A 43 2.069 -8.760 -5.437 1.00 0.42 H new ATOM 0 HB2 TYR A 43 1.945 -6.241 -3.814 1.00 0.45 H new ATOM 0 HB3 TYR A 43 2.836 -6.187 -5.322 1.00 0.45 H new ATOM 0 HD1 TYR A 43 -0.401 -7.768 -4.216 1.00 0.71 H new ATOM 0 HD2 TYR A 43 1.580 -5.298 -7.068 1.00 0.77 H new ATOM 0 HE1 TYR A 43 -2.507 -7.499 -5.446 1.00 0.86 H new ATOM 0 HE2 TYR A 43 -0.530 -5.020 -8.294 1.00 0.96 H new ATOM 0 HH TYR A 43 -2.664 -5.534 -8.426 1.00 1.17 H new ATOM 318 N MET A 44 4.562 -8.230 -3.413 1.00 0.34 N ATOM 319 CA MET A 44 6.007 -8.344 -3.273 1.00 0.40 C ATOM 320 C MET A 44 6.406 -9.538 -2.411 1.00 0.39 C ATOM 321 O MET A 44 7.414 -10.194 -2.672 1.00 0.52 O ATOM 322 CB MET A 44 6.565 -7.061 -2.670 1.00 0.42 C ATOM 323 CG MET A 44 6.138 -6.824 -1.231 1.00 0.44 C ATOM 324 SD MET A 44 6.732 -5.249 -0.600 1.00 0.96 S ATOM 325 CE MET A 44 6.006 -4.116 -1.787 1.00 1.37 C ATOM 0 H MET A 44 4.064 -8.079 -2.536 1.00 0.34 H new ATOM 0 HA MET A 44 6.426 -8.502 -4.267 1.00 0.40 H new ATOM 0 HB2 MET A 44 7.654 -7.092 -2.716 1.00 0.42 H new ATOM 0 HB3 MET A 44 6.245 -6.215 -3.278 1.00 0.42 H new ATOM 0 HG2 MET A 44 5.050 -6.853 -1.167 1.00 0.44 H new ATOM 0 HG3 MET A 44 6.516 -7.631 -0.604 1.00 0.44 H new ATOM 0 HE1 MET A 44 5.505 -3.306 -1.257 1.00 1.37 H new ATOM 0 HE2 MET A 44 6.790 -3.704 -2.423 1.00 1.37 H new ATOM 0 HE3 MET A 44 5.282 -4.649 -2.403 1.00 1.37 H new ATOM 335 N GLY A 45 5.623 -9.812 -1.378 1.00 0.32 N ATOM 336 CA GLY A 45 5.931 -10.919 -0.496 1.00 0.40 C ATOM 337 C GLY A 45 7.024 -10.557 0.481 1.00 0.37 C ATOM 338 O GLY A 45 7.950 -11.337 0.716 1.00 0.51 O ATOM 0 H GLY A 45 4.782 -9.289 -1.135 1.00 0.32 H new ATOM 0 HA2 GLY A 45 5.034 -11.211 0.051 1.00 0.40 H new ATOM 0 HA3 GLY A 45 6.240 -11.782 -1.086 1.00 0.40 H new ATOM 342 N GLY A 46 6.914 -9.367 1.055 1.00 0.32 N ATOM 343 CA GLY A 46 7.913 -8.906 1.993 1.00 0.40 C ATOM 344 C GLY A 46 7.619 -7.511 2.502 1.00 0.32 C ATOM 345 O GLY A 46 7.989 -6.519 1.869 1.00 0.30 O ATOM 0 H GLY A 46 6.149 -8.713 0.886 1.00 0.32 H new ATOM 0 HA2 GLY A 46 7.963 -9.595 2.836 1.00 0.40 H new ATOM 0 HA3 GLY A 46 8.892 -8.917 1.513 1.00 0.40 H new ATOM 349 N LEU A 47 6.939 -7.434 3.637 1.00 0.33 N ATOM 350 CA LEU A 47 6.590 -6.153 4.227 1.00 0.32 C ATOM 351 C LEU A 47 7.784 -5.220 4.183 1.00 0.29 C ATOM 352 O LEU A 47 7.696 -4.103 3.687 1.00 0.30 O ATOM 353 CB LEU A 47 6.121 -6.332 5.671 1.00 0.43 C ATOM 354 CG LEU A 47 5.635 -5.053 6.362 1.00 0.67 C ATOM 355 CD1 LEU A 47 6.785 -4.345 7.057 1.00 1.30 C ATOM 356 CD2 LEU A 47 4.968 -4.119 5.366 1.00 1.21 C ATOM 0 H LEU A 47 6.619 -8.245 4.167 1.00 0.33 H new ATOM 0 HA LEU A 47 5.773 -5.719 3.650 1.00 0.32 H new ATOM 0 HB2 LEU A 47 5.313 -7.063 5.686 1.00 0.43 H new ATOM 0 HB3 LEU A 47 6.941 -6.751 6.253 1.00 0.43 H new ATOM 0 HG LEU A 47 4.899 -5.338 7.114 1.00 0.67 H new ATOM 0 HD11 LEU A 47 6.416 -3.440 7.540 1.00 1.30 H new ATOM 0 HD12 LEU A 47 7.219 -5.006 7.807 1.00 1.30 H new ATOM 0 HD13 LEU A 47 7.546 -4.080 6.323 1.00 1.30 H new ATOM 0 HD21 LEU A 47 4.632 -3.219 5.880 1.00 1.21 H new ATOM 0 HD22 LEU A 47 5.681 -3.847 4.588 1.00 1.21 H new ATOM 0 HD23 LEU A 47 4.112 -4.620 4.914 1.00 1.21 H new ATOM 364 N GLN A 48 8.900 -5.681 4.707 1.00 0.36 N ATOM 365 CA GLN A 48 10.104 -4.874 4.703 1.00 0.41 C ATOM 366 C GLN A 48 10.270 -4.223 3.340 1.00 0.36 C ATOM 367 O GLN A 48 10.342 -2.997 3.221 1.00 0.38 O ATOM 368 CB GLN A 48 11.325 -5.728 5.007 1.00 0.57 C ATOM 369 CG GLN A 48 12.620 -4.932 5.003 1.00 0.76 C ATOM 370 CD GLN A 48 12.567 -3.727 5.927 1.00 1.41 C ATOM 371 OE1 GLN A 48 11.926 -3.888 7.068 1.00 2.15 O flip ATOM 372 NE2 GLN A 48 13.117 -2.665 5.625 1.00 2.02 N flip ATOM 0 H GLN A 48 9.000 -6.600 5.137 1.00 0.36 H new ATOM 0 HA GLN A 48 10.014 -4.108 5.474 1.00 0.41 H new ATOM 0 HB2 GLN A 48 11.198 -6.201 5.981 1.00 0.57 H new ATOM 0 HB3 GLN A 48 11.394 -6.529 4.271 1.00 0.57 H new ATOM 0 HG2 GLN A 48 13.442 -5.581 5.305 1.00 0.76 H new ATOM 0 HG3 GLN A 48 12.834 -4.598 3.988 1.00 0.76 H new ATOM 0 HE21 GLN A 48 13.604 -2.578 4.733 1.00 2.02 H new ATOM 0 HE22 GLN A 48 13.085 -1.873 6.268 1.00 2.02 H new ATOM 380 N GLY A 49 10.326 -5.056 2.315 1.00 0.44 N ATOM 381 CA GLY A 49 10.469 -4.551 0.972 1.00 0.51 C ATOM 382 C GLY A 49 9.407 -3.523 0.683 1.00 0.45 C ATOM 383 O GLY A 49 9.648 -2.536 -0.015 1.00 0.55 O ATOM 0 H GLY A 49 10.275 -6.072 2.391 1.00 0.44 H new ATOM 0 HA2 GLY A 49 11.457 -4.108 0.846 1.00 0.51 H new ATOM 0 HA3 GLY A 49 10.394 -5.371 0.258 1.00 0.51 H new ATOM 387 N LEU A 50 8.234 -3.744 1.245 1.00 0.37 N ATOM 388 CA LEU A 50 7.132 -2.828 1.062 1.00 0.43 C ATOM 389 C LEU A 50 7.494 -1.513 1.714 1.00 0.40 C ATOM 390 O LEU A 50 7.321 -0.441 1.137 1.00 0.56 O ATOM 391 CB LEU A 50 5.846 -3.408 1.657 1.00 0.46 C ATOM 392 CG LEU A 50 4.782 -2.381 2.001 1.00 0.53 C ATOM 393 CD1 LEU A 50 4.480 -1.499 0.800 1.00 0.70 C ATOM 394 CD2 LEU A 50 3.521 -3.072 2.493 1.00 0.59 C ATOM 0 H LEU A 50 8.023 -4.551 1.832 1.00 0.37 H new ATOM 0 HA LEU A 50 6.950 -2.667 -0.001 1.00 0.43 H new ATOM 0 HB2 LEU A 50 5.425 -4.123 0.950 1.00 0.46 H new ATOM 0 HB3 LEU A 50 6.099 -3.964 2.560 1.00 0.46 H new ATOM 0 HG LEU A 50 5.160 -1.745 2.801 1.00 0.53 H new ATOM 0 HD11 LEU A 50 3.715 -0.770 1.067 1.00 0.70 H new ATOM 0 HD12 LEU A 50 5.387 -0.978 0.494 1.00 0.70 H new ATOM 0 HD13 LEU A 50 4.121 -2.116 -0.024 1.00 0.70 H new ATOM 0 HD21 LEU A 50 2.767 -2.323 2.736 1.00 0.59 H new ATOM 0 HD22 LEU A 50 3.140 -3.731 1.713 1.00 0.59 H new ATOM 0 HD23 LEU A 50 3.751 -3.658 3.383 1.00 0.59 H new ATOM 402 N ARG A 51 8.036 -1.613 2.911 1.00 0.31 N ATOM 403 CA ARG A 51 8.461 -0.446 3.651 1.00 0.40 C ATOM 404 C ARG A 51 9.482 0.299 2.820 1.00 0.42 C ATOM 405 O ARG A 51 9.475 1.525 2.725 1.00 0.61 O ATOM 406 CB ARG A 51 9.070 -0.862 4.985 1.00 0.46 C ATOM 407 CG ARG A 51 8.142 -1.714 5.827 1.00 0.70 C ATOM 408 CD ARG A 51 7.919 -1.098 7.198 1.00 0.88 C ATOM 409 NE ARG A 51 9.155 -1.037 7.973 1.00 1.60 N ATOM 410 CZ ARG A 51 9.355 -0.211 8.995 1.00 2.23 C ATOM 411 NH1 ARG A 51 8.395 0.623 9.379 1.00 2.53 N ATOM 412 NH2 ARG A 51 10.521 -0.210 9.629 1.00 3.08 N ATOM 0 H ARG A 51 8.193 -2.498 3.393 1.00 0.31 H new ATOM 0 HA ARG A 51 7.606 0.198 3.855 1.00 0.40 H new ATOM 0 HB2 ARG A 51 9.991 -1.414 4.800 1.00 0.46 H new ATOM 0 HB3 ARG A 51 9.342 0.032 5.547 1.00 0.46 H new ATOM 0 HG2 ARG A 51 7.185 -1.827 5.317 1.00 0.70 H new ATOM 0 HG3 ARG A 51 8.563 -2.713 5.939 1.00 0.70 H new ATOM 0 HD2 ARG A 51 7.512 -0.093 7.083 1.00 0.88 H new ATOM 0 HD3 ARG A 51 7.177 -1.682 7.743 1.00 0.88 H new ATOM 0 HE ARG A 51 9.913 -1.668 7.714 1.00 1.60 H new ATOM 0 HH11 ARG A 51 7.500 0.631 8.889 1.00 2.53 H new ATOM 0 HH12 ARG A 51 8.552 1.255 10.164 1.00 2.53 H new ATOM 0 HH21 ARG A 51 11.264 -0.843 9.332 1.00 3.08 H new ATOM 0 HH22 ARG A 51 10.675 0.424 10.413 1.00 3.08 H new ATOM 424 N ASN A 52 10.350 -0.466 2.196 1.00 0.40 N ATOM 425 CA ASN A 52 11.376 0.112 1.352 1.00 0.51 C ATOM 426 C ASN A 52 10.707 0.769 0.172 1.00 0.47 C ATOM 427 O ASN A 52 11.089 1.853 -0.269 1.00 0.65 O ATOM 428 CB ASN A 52 12.351 -0.954 0.866 1.00 0.68 C ATOM 429 CG ASN A 52 13.287 -1.419 1.966 1.00 1.02 C ATOM 430 OD1 ASN A 52 12.763 -1.534 3.179 1.00 1.76 O flip ATOM 431 ND2 ASN A 52 14.467 -1.673 1.730 1.00 1.39 N flip ATOM 0 H ASN A 52 10.368 -1.484 2.255 1.00 0.40 H new ATOM 0 HA ASN A 52 11.943 0.845 1.926 1.00 0.51 H new ATOM 0 HB2 ASN A 52 11.792 -1.807 0.482 1.00 0.68 H new ATOM 0 HB3 ASN A 52 12.937 -0.557 0.037 1.00 0.68 H new ATOM 0 HD21 ASN A 52 14.831 -1.572 0.783 1.00 1.39 H new ATOM 0 HD22 ASN A 52 15.082 -1.985 2.482 1.00 1.39 H new ATOM 437 N ALA A 53 9.671 0.112 -0.308 1.00 0.39 N ATOM 438 CA ALA A 53 8.918 0.606 -1.437 1.00 0.35 C ATOM 439 C ALA A 53 8.333 1.969 -1.117 1.00 0.32 C ATOM 440 O ALA A 53 7.940 2.237 0.017 1.00 0.50 O ATOM 441 CB ALA A 53 7.809 -0.369 -1.802 1.00 0.38 C ATOM 0 H ALA A 53 9.331 -0.772 0.071 1.00 0.39 H new ATOM 0 HA ALA A 53 9.590 0.702 -2.290 1.00 0.35 H new ATOM 0 HB1 ALA A 53 7.251 0.018 -2.655 1.00 0.38 H new ATOM 0 HB2 ALA A 53 8.244 -1.334 -2.061 1.00 0.38 H new ATOM 0 HB3 ALA A 53 7.137 -0.490 -0.953 1.00 0.38 H new ATOM 447 N SER A 54 8.309 2.838 -2.097 1.00 0.27 N ATOM 448 CA SER A 54 7.740 4.146 -1.917 1.00 0.28 C ATOM 449 C SER A 54 6.536 4.242 -2.826 1.00 0.22 C ATOM 450 O SER A 54 6.228 3.285 -3.538 1.00 0.26 O ATOM 451 CB SER A 54 8.772 5.219 -2.251 1.00 0.38 C ATOM 452 OG SER A 54 10.088 4.741 -2.006 1.00 0.86 O ATOM 0 H SER A 54 8.679 2.660 -3.031 1.00 0.27 H new ATOM 0 HA SER A 54 7.438 4.303 -0.881 1.00 0.28 H new ATOM 0 HB2 SER A 54 8.675 5.512 -3.296 1.00 0.38 H new ATOM 0 HB3 SER A 54 8.585 6.110 -1.651 1.00 0.38 H new ATOM 0 HG SER A 54 10.373 4.170 -2.750 1.00 0.86 H new ATOM 458 N VAL A 55 5.865 5.368 -2.824 1.00 0.23 N ATOM 459 CA VAL A 55 4.709 5.526 -3.672 1.00 0.23 C ATOM 460 C VAL A 55 5.033 4.946 -5.032 1.00 0.24 C ATOM 461 O VAL A 55 4.221 4.290 -5.671 1.00 0.28 O ATOM 462 CB VAL A 55 4.339 6.999 -3.825 1.00 0.30 C ATOM 463 CG1 VAL A 55 3.560 7.206 -5.101 1.00 0.37 C ATOM 464 CG2 VAL A 55 3.554 7.485 -2.621 1.00 0.35 C ATOM 0 H VAL A 55 6.096 6.180 -2.252 1.00 0.23 H new ATOM 0 HA VAL A 55 3.862 5.009 -3.222 1.00 0.23 H new ATOM 0 HB VAL A 55 5.255 7.587 -3.881 1.00 0.30 H new ATOM 0 HG11 VAL A 55 3.300 8.260 -5.202 1.00 0.37 H new ATOM 0 HG12 VAL A 55 4.168 6.899 -5.952 1.00 0.37 H new ATOM 0 HG13 VAL A 55 2.649 6.609 -5.072 1.00 0.37 H new ATOM 0 HG21 VAL A 55 3.301 8.537 -2.752 1.00 0.35 H new ATOM 0 HG22 VAL A 55 2.639 6.901 -2.524 1.00 0.35 H new ATOM 0 HG23 VAL A 55 4.157 7.366 -1.721 1.00 0.35 H new ATOM 470 N GLU A 56 6.255 5.193 -5.438 1.00 0.28 N ATOM 471 CA GLU A 56 6.771 4.714 -6.697 1.00 0.36 C ATOM 472 C GLU A 56 6.376 3.257 -6.929 1.00 0.35 C ATOM 473 O GLU A 56 5.818 2.913 -7.970 1.00 0.46 O ATOM 474 CB GLU A 56 8.287 4.853 -6.685 1.00 0.43 C ATOM 475 CG GLU A 56 8.941 4.134 -5.518 1.00 0.55 C ATOM 476 CD GLU A 56 10.153 4.860 -4.980 1.00 1.07 C ATOM 477 OE1 GLU A 56 10.208 6.108 -5.068 1.00 1.37 O ATOM 478 OE2 GLU A 56 11.053 4.185 -4.439 1.00 1.90 O ATOM 0 H GLU A 56 6.926 5.738 -4.897 1.00 0.28 H new ATOM 0 HA GLU A 56 6.348 5.305 -7.509 1.00 0.36 H new ATOM 0 HB2 GLU A 56 8.690 4.459 -7.618 1.00 0.43 H new ATOM 0 HB3 GLU A 56 8.549 5.910 -6.646 1.00 0.43 H new ATOM 0 HG2 GLU A 56 8.211 4.014 -4.717 1.00 0.55 H new ATOM 0 HG3 GLU A 56 9.235 3.133 -5.834 1.00 0.55 H new ATOM 485 N GLU A 57 6.651 2.412 -5.947 1.00 0.29 N ATOM 486 CA GLU A 57 6.347 1.000 -6.046 1.00 0.34 C ATOM 487 C GLU A 57 4.930 0.713 -5.595 1.00 0.30 C ATOM 488 O GLU A 57 4.189 -0.019 -6.248 1.00 0.36 O ATOM 489 CB GLU A 57 7.297 0.202 -5.168 1.00 0.39 C ATOM 490 CG GLU A 57 8.266 -0.654 -5.943 1.00 0.71 C ATOM 491 CD GLU A 57 7.577 -1.510 -6.983 1.00 1.09 C ATOM 492 OE1 GLU A 57 7.098 -2.607 -6.626 1.00 1.54 O ATOM 493 OE2 GLU A 57 7.524 -1.103 -8.163 1.00 1.59 O ATOM 0 H GLU A 57 7.088 2.687 -5.067 1.00 0.29 H new ATOM 0 HA GLU A 57 6.458 0.711 -7.091 1.00 0.34 H new ATOM 0 HB2 GLU A 57 7.859 0.891 -4.537 1.00 0.39 H new ATOM 0 HB3 GLU A 57 6.714 -0.436 -4.504 1.00 0.39 H new ATOM 0 HG2 GLU A 57 9.001 -0.014 -6.432 1.00 0.71 H new ATOM 0 HG3 GLU A 57 8.812 -1.296 -5.252 1.00 0.71 H new ATOM 500 N ILE A 58 4.568 1.282 -4.465 1.00 0.24 N ATOM 501 CA ILE A 58 3.258 1.081 -3.910 1.00 0.24 C ATOM 502 C ILE A 58 2.204 1.465 -4.928 1.00 0.27 C ATOM 503 O ILE A 58 1.104 0.926 -4.949 1.00 0.36 O ATOM 504 CB ILE A 58 3.078 1.918 -2.641 1.00 0.21 C ATOM 505 CG1 ILE A 58 3.959 1.385 -1.510 1.00 0.27 C ATOM 506 CG2 ILE A 58 1.629 1.905 -2.235 1.00 0.26 C ATOM 507 CD1 ILE A 58 4.189 2.386 -0.396 1.00 0.30 C ATOM 0 H ILE A 58 5.172 1.891 -3.913 1.00 0.24 H new ATOM 0 HA ILE A 58 3.148 0.027 -3.653 1.00 0.24 H new ATOM 0 HB ILE A 58 3.384 2.944 -2.846 1.00 0.21 H new ATOM 0 HG12 ILE A 58 3.498 0.490 -1.093 1.00 0.27 H new ATOM 0 HG13 ILE A 58 4.923 1.085 -1.922 1.00 0.27 H new ATOM 0 HG21 ILE A 58 1.499 2.501 -1.331 1.00 0.26 H new ATOM 0 HG22 ILE A 58 1.023 2.326 -3.037 1.00 0.26 H new ATOM 0 HG23 ILE A 58 1.314 0.879 -2.042 1.00 0.26 H new ATOM 0 HD11 ILE A 58 4.822 1.939 0.370 1.00 0.30 H new ATOM 0 HD12 ILE A 58 4.679 3.273 -0.799 1.00 0.30 H new ATOM 0 HD13 ILE A 58 3.232 2.668 0.043 1.00 0.30 H new ATOM 514 N ALA A 59 2.565 2.394 -5.780 1.00 0.24 N ATOM 515 CA ALA A 59 1.667 2.872 -6.812 1.00 0.28 C ATOM 516 C ALA A 59 1.550 1.862 -7.942 1.00 0.34 C ATOM 517 O ALA A 59 1.409 2.237 -9.110 1.00 0.43 O ATOM 518 CB ALA A 59 2.160 4.206 -7.345 1.00 0.29 C ATOM 0 H ALA A 59 3.483 2.840 -5.781 1.00 0.24 H new ATOM 0 HA ALA A 59 0.677 3.004 -6.376 1.00 0.28 H new ATOM 0 HB1 ALA A 59 1.481 4.561 -8.121 1.00 0.29 H new ATOM 0 HB2 ALA A 59 2.194 4.932 -6.533 1.00 0.29 H new ATOM 0 HB3 ALA A 59 3.158 4.084 -7.765 1.00 0.29 H new ATOM 524 N LYS A 60 1.629 0.583 -7.600 1.00 0.34 N ATOM 525 CA LYS A 60 1.522 -0.479 -8.586 1.00 0.42 C ATOM 526 C LYS A 60 0.609 -1.567 -8.059 1.00 0.42 C ATOM 527 O LYS A 60 0.843 -2.757 -8.272 1.00 0.51 O ATOM 528 CB LYS A 60 2.894 -1.068 -8.897 1.00 0.49 C ATOM 529 CG LYS A 60 3.689 -0.283 -9.924 1.00 0.61 C ATOM 530 CD LYS A 60 4.386 0.906 -9.300 1.00 0.60 C ATOM 531 CE LYS A 60 5.589 1.325 -10.128 1.00 0.75 C ATOM 532 NZ LYS A 60 6.795 0.527 -9.791 1.00 1.10 N ATOM 0 H LYS A 60 1.767 0.257 -6.643 1.00 0.34 H new ATOM 0 HA LYS A 60 1.108 -0.062 -9.504 1.00 0.42 H new ATOM 0 HB2 LYS A 60 3.470 -1.125 -7.974 1.00 0.49 H new ATOM 0 HB3 LYS A 60 2.766 -2.089 -9.256 1.00 0.49 H new ATOM 0 HG2 LYS A 60 4.428 -0.936 -10.389 1.00 0.61 H new ATOM 0 HG3 LYS A 60 3.023 0.060 -10.716 1.00 0.61 H new ATOM 0 HD2 LYS A 60 3.688 1.739 -9.217 1.00 0.60 H new ATOM 0 HD3 LYS A 60 4.705 0.656 -8.288 1.00 0.60 H new ATOM 0 HE2 LYS A 60 5.360 1.208 -11.187 1.00 0.75 H new ATOM 0 HE3 LYS A 60 5.795 2.382 -9.961 1.00 0.75 H new ATOM 0 HZ1 LYS A 60 7.573 1.166 -9.531 1.00 1.10 H new ATOM 0 HZ2 LYS A 60 6.582 -0.102 -8.991 1.00 1.10 H new ATOM 0 HZ3 LYS A 60 7.075 -0.043 -10.615 1.00 1.10 H new ATOM 546 N VAL A 61 -0.429 -1.155 -7.357 1.00 0.39 N ATOM 547 CA VAL A 61 -1.369 -2.100 -6.779 1.00 0.43 C ATOM 548 C VAL A 61 -2.816 -1.672 -7.063 1.00 0.50 C ATOM 549 O VAL A 61 -3.047 -0.614 -7.651 1.00 0.58 O ATOM 550 CB VAL A 61 -1.118 -2.260 -5.264 1.00 0.43 C ATOM 551 CG1 VAL A 61 -0.740 -3.693 -4.922 1.00 0.54 C ATOM 552 CG2 VAL A 61 -0.018 -1.327 -4.800 1.00 0.35 C ATOM 0 H VAL A 61 -0.644 -0.175 -7.173 1.00 0.39 H new ATOM 0 HA VAL A 61 -1.213 -3.072 -7.248 1.00 0.43 H new ATOM 0 HB VAL A 61 -2.045 -2.006 -4.750 1.00 0.43 H new ATOM 0 HG11 VAL A 61 -0.569 -3.778 -3.849 1.00 0.54 H new ATOM 0 HG12 VAL A 61 -1.549 -4.362 -5.214 1.00 0.54 H new ATOM 0 HG13 VAL A 61 0.169 -3.967 -5.457 1.00 0.54 H new ATOM 0 HG21 VAL A 61 0.142 -1.457 -3.730 1.00 0.35 H new ATOM 0 HG22 VAL A 61 0.904 -1.557 -5.335 1.00 0.35 H new ATOM 0 HG23 VAL A 61 -0.307 -0.295 -5.001 1.00 0.35 H new ATOM 558 N PRO A 62 -3.807 -2.468 -6.628 1.00 0.56 N ATOM 559 CA PRO A 62 -5.225 -2.196 -6.884 1.00 0.66 C ATOM 560 C PRO A 62 -5.616 -0.776 -6.526 1.00 0.71 C ATOM 561 O PRO A 62 -5.697 -0.421 -5.345 1.00 1.49 O ATOM 562 CB PRO A 62 -5.964 -3.199 -5.989 1.00 0.75 C ATOM 563 CG PRO A 62 -4.929 -3.713 -5.049 1.00 0.72 C ATOM 564 CD PRO A 62 -3.639 -3.659 -5.799 1.00 0.62 C ATOM 0 HA PRO A 62 -5.467 -2.300 -7.942 1.00 0.66 H new ATOM 0 HB2 PRO A 62 -6.782 -2.720 -5.451 1.00 0.75 H new ATOM 0 HB3 PRO A 62 -6.399 -4.007 -6.577 1.00 0.75 H new ATOM 0 HG2 PRO A 62 -4.883 -3.104 -4.146 1.00 0.72 H new ATOM 0 HG3 PRO A 62 -5.157 -4.732 -4.735 1.00 0.72 H new ATOM 0 HD2 PRO A 62 -2.783 -3.570 -5.130 1.00 0.62 H new ATOM 0 HD3 PRO A 62 -3.481 -4.554 -6.401 1.00 0.62 H new ATOM 572 N GLY A 63 -5.846 0.039 -7.545 1.00 0.68 N ATOM 573 CA GLY A 63 -6.221 1.416 -7.320 1.00 0.65 C ATOM 574 C GLY A 63 -5.100 2.195 -6.679 1.00 0.48 C ATOM 575 O GLY A 63 -5.072 3.428 -6.713 1.00 0.52 O ATOM 0 H GLY A 63 -5.779 -0.232 -8.526 1.00 0.68 H new ATOM 0 HA2 GLY A 63 -6.493 1.880 -8.268 1.00 0.65 H new ATOM 0 HA3 GLY A 63 -7.104 1.454 -6.682 1.00 0.65 H new ATOM 579 N ILE A 64 -4.170 1.474 -6.089 1.00 0.39 N ATOM 580 CA ILE A 64 -3.040 2.071 -5.438 1.00 0.30 C ATOM 581 C ILE A 64 -2.126 2.728 -6.458 1.00 0.39 C ATOM 582 O ILE A 64 -1.155 2.137 -6.928 1.00 0.41 O ATOM 583 CB ILE A 64 -2.264 1.015 -4.646 1.00 0.30 C ATOM 584 CG1 ILE A 64 -3.238 0.053 -3.957 1.00 0.36 C ATOM 585 CG2 ILE A 64 -1.347 1.681 -3.643 1.00 0.30 C ATOM 586 CD1 ILE A 64 -2.627 -0.755 -2.833 1.00 0.42 C ATOM 0 H ILE A 64 -4.183 0.455 -6.051 1.00 0.39 H new ATOM 0 HA ILE A 64 -3.403 2.834 -4.749 1.00 0.30 H new ATOM 0 HB ILE A 64 -1.646 0.436 -5.332 1.00 0.30 H new ATOM 0 HG12 ILE A 64 -4.077 0.626 -3.562 1.00 0.36 H new ATOM 0 HG13 ILE A 64 -3.642 -0.632 -4.703 1.00 0.36 H new ATOM 0 HG21 ILE A 64 -0.801 0.919 -3.087 1.00 0.30 H new ATOM 0 HG22 ILE A 64 -0.640 2.324 -4.167 1.00 0.30 H new ATOM 0 HG23 ILE A 64 -1.939 2.281 -2.952 1.00 0.30 H new ATOM 0 HD11 ILE A 64 -3.385 -1.409 -2.401 1.00 0.42 H new ATOM 0 HD12 ILE A 64 -1.807 -1.358 -3.223 1.00 0.42 H new ATOM 0 HD13 ILE A 64 -2.249 -0.081 -2.064 1.00 0.42 H new ATOM 593 N SER A 65 -2.470 3.946 -6.805 1.00 0.58 N ATOM 594 CA SER A 65 -1.714 4.729 -7.754 1.00 0.80 C ATOM 595 C SER A 65 -1.003 5.860 -7.033 1.00 0.98 C ATOM 596 O SER A 65 0.223 5.952 -7.034 1.00 1.90 O ATOM 597 CB SER A 65 -2.665 5.286 -8.803 1.00 0.75 C ATOM 598 OG SER A 65 -2.708 4.458 -9.957 1.00 1.17 O ATOM 0 H SER A 65 -3.290 4.426 -6.433 1.00 0.58 H new ATOM 0 HA SER A 65 -0.966 4.103 -8.241 1.00 0.80 H new ATOM 0 HB2 SER A 65 -3.665 5.374 -8.379 1.00 0.75 H new ATOM 0 HB3 SER A 65 -2.349 6.290 -9.086 1.00 0.75 H new ATOM 0 HG SER A 65 -3.329 4.841 -10.612 1.00 1.17 H new ATOM 604 N GLN A 66 -1.786 6.713 -6.406 1.00 0.76 N ATOM 605 CA GLN A 66 -1.251 7.834 -5.660 1.00 0.75 C ATOM 606 C GLN A 66 -1.946 7.929 -4.321 1.00 0.61 C ATOM 607 O GLN A 66 -1.309 7.921 -3.266 1.00 0.69 O ATOM 608 CB GLN A 66 -1.444 9.141 -6.425 1.00 0.79 C ATOM 609 CG GLN A 66 -0.856 10.339 -5.704 1.00 1.07 C ATOM 610 CD GLN A 66 0.644 10.229 -5.537 1.00 1.20 C ATOM 611 OE1 GLN A 66 1.212 9.139 -5.595 1.00 2.04 O ATOM 612 NE2 GLN A 66 1.291 11.358 -5.314 1.00 1.26 N ATOM 0 H GLN A 66 -2.804 6.650 -6.398 1.00 0.76 H new ATOM 0 HA GLN A 66 -0.183 7.672 -5.515 1.00 0.75 H new ATOM 0 HB2 GLN A 66 -0.982 9.052 -7.408 1.00 0.79 H new ATOM 0 HB3 GLN A 66 -2.509 9.307 -6.587 1.00 0.79 H new ATOM 0 HG2 GLN A 66 -1.092 11.247 -6.260 1.00 1.07 H new ATOM 0 HG3 GLN A 66 -1.322 10.435 -4.724 1.00 1.07 H new ATOM 0 HE21 GLN A 66 0.780 12.240 -5.274 1.00 1.26 H new ATOM 0 HE22 GLN A 66 2.302 11.349 -5.182 1.00 1.26 H new ATOM 620 N GLY A 67 -3.261 8.005 -4.370 1.00 0.48 N ATOM 621 CA GLY A 67 -4.023 8.106 -3.152 1.00 0.48 C ATOM 622 C GLY A 67 -3.675 6.988 -2.194 1.00 0.41 C ATOM 623 O GLY A 67 -3.163 7.223 -1.100 1.00 0.55 O ATOM 0 H GLY A 67 -3.813 7.999 -5.228 1.00 0.48 H new ATOM 0 HA2 GLY A 67 -3.829 9.068 -2.678 1.00 0.48 H new ATOM 0 HA3 GLY A 67 -5.088 8.073 -3.382 1.00 0.48 H new ATOM 627 N LEU A 68 -3.920 5.763 -2.624 1.00 0.27 N ATOM 628 CA LEU A 68 -3.620 4.601 -1.812 1.00 0.24 C ATOM 629 C LEU A 68 -2.123 4.467 -1.659 1.00 0.19 C ATOM 630 O LEU A 68 -1.614 4.200 -0.576 1.00 0.19 O ATOM 631 CB LEU A 68 -4.186 3.343 -2.464 1.00 0.27 C ATOM 632 CG LEU A 68 -4.634 2.250 -1.493 1.00 0.33 C ATOM 633 CD1 LEU A 68 -3.491 1.847 -0.590 1.00 0.39 C ATOM 634 CD2 LEU A 68 -5.826 2.710 -0.672 1.00 0.42 C ATOM 0 H LEU A 68 -4.327 5.549 -3.534 1.00 0.27 H new ATOM 0 HA LEU A 68 -4.077 4.724 -0.830 1.00 0.24 H new ATOM 0 HB2 LEU A 68 -5.036 3.626 -3.084 1.00 0.27 H new ATOM 0 HB3 LEU A 68 -3.430 2.927 -3.130 1.00 0.27 H new ATOM 0 HG LEU A 68 -4.940 1.381 -2.075 1.00 0.33 H new ATOM 0 HD11 LEU A 68 -3.826 1.068 0.095 1.00 0.39 H new ATOM 0 HD12 LEU A 68 -2.666 1.469 -1.194 1.00 0.39 H new ATOM 0 HD13 LEU A 68 -3.156 2.713 -0.019 1.00 0.39 H new ATOM 0 HD21 LEU A 68 -6.126 1.915 0.011 1.00 0.42 H new ATOM 0 HD22 LEU A 68 -5.553 3.597 -0.100 1.00 0.42 H new ATOM 0 HD23 LEU A 68 -6.656 2.949 -1.337 1.00 0.42 H new ATOM 642 N ALA A 69 -1.421 4.683 -2.752 1.00 0.19 N ATOM 643 CA ALA A 69 0.022 4.575 -2.742 1.00 0.18 C ATOM 644 C ALA A 69 0.574 5.260 -1.507 1.00 0.15 C ATOM 645 O ALA A 69 1.205 4.627 -0.662 1.00 0.20 O ATOM 646 CB ALA A 69 0.630 5.152 -4.013 1.00 0.24 C ATOM 0 H ALA A 69 -1.824 4.933 -3.655 1.00 0.19 H new ATOM 0 HA ALA A 69 0.294 3.520 -2.710 1.00 0.18 H new ATOM 0 HB1 ALA A 69 1.715 5.055 -3.974 1.00 0.24 H new ATOM 0 HB2 ALA A 69 0.248 4.609 -4.878 1.00 0.24 H new ATOM 0 HB3 ALA A 69 0.362 6.205 -4.099 1.00 0.24 H new ATOM 652 N GLU A 70 0.324 6.552 -1.390 1.00 0.18 N ATOM 653 CA GLU A 70 0.790 7.290 -0.231 1.00 0.21 C ATOM 654 C GLU A 70 0.202 6.667 1.023 1.00 0.21 C ATOM 655 O GLU A 70 0.896 6.454 2.018 1.00 0.25 O ATOM 656 CB GLU A 70 0.379 8.753 -0.313 1.00 0.28 C ATOM 657 CG GLU A 70 0.814 9.442 -1.589 1.00 0.39 C ATOM 658 CD GLU A 70 0.829 10.947 -1.449 1.00 0.67 C ATOM 659 OE1 GLU A 70 -0.224 11.519 -1.109 1.00 0.81 O ATOM 660 OE2 GLU A 70 1.892 11.565 -1.670 1.00 1.10 O ATOM 0 H GLU A 70 -0.192 7.106 -2.074 1.00 0.18 H new ATOM 0 HA GLU A 70 1.879 7.243 -0.201 1.00 0.21 H new ATOM 0 HB2 GLU A 70 -0.705 8.821 -0.227 1.00 0.28 H new ATOM 0 HB3 GLU A 70 0.801 9.287 0.539 1.00 0.28 H new ATOM 0 HG2 GLU A 70 1.809 9.095 -1.866 1.00 0.39 H new ATOM 0 HG3 GLU A 70 0.141 9.161 -2.399 1.00 0.39 H new ATOM 667 N LYS A 71 -1.086 6.364 0.956 1.00 0.23 N ATOM 668 CA LYS A 71 -1.785 5.757 2.065 1.00 0.28 C ATOM 669 C LYS A 71 -0.996 4.566 2.569 1.00 0.30 C ATOM 670 O LYS A 71 -1.021 4.236 3.754 1.00 0.41 O ATOM 671 CB LYS A 71 -3.173 5.319 1.617 1.00 0.32 C ATOM 672 CG LYS A 71 -4.165 6.458 1.438 1.00 0.52 C ATOM 673 CD LYS A 71 -3.503 7.820 1.554 1.00 0.42 C ATOM 674 CE LYS A 71 -4.419 8.920 1.048 1.00 0.56 C ATOM 675 NZ LYS A 71 -5.690 8.977 1.810 1.00 1.08 N ATOM 0 H LYS A 71 -1.667 6.533 0.135 1.00 0.23 H new ATOM 0 HA LYS A 71 -1.888 6.481 2.873 1.00 0.28 H new ATOM 0 HB2 LYS A 71 -3.084 4.780 0.674 1.00 0.32 H new ATOM 0 HB3 LYS A 71 -3.573 4.617 2.349 1.00 0.32 H new ATOM 0 HG2 LYS A 71 -4.644 6.371 0.463 1.00 0.52 H new ATOM 0 HG3 LYS A 71 -4.952 6.373 2.188 1.00 0.52 H new ATOM 0 HD2 LYS A 71 -3.240 8.012 2.594 1.00 0.42 H new ATOM 0 HD3 LYS A 71 -2.574 7.826 0.984 1.00 0.42 H new ATOM 0 HE2 LYS A 71 -3.908 9.880 1.122 1.00 0.56 H new ATOM 0 HE3 LYS A 71 -4.636 8.755 -0.007 1.00 0.56 H new ATOM 0 HZ1 LYS A 71 -6.219 9.830 1.539 1.00 1.08 H new ATOM 0 HZ2 LYS A 71 -6.260 8.134 1.598 1.00 1.08 H new ATOM 0 HZ3 LYS A 71 -5.483 9.007 2.829 1.00 1.08 H new ATOM 689 N ILE A 72 -0.326 3.903 1.649 1.00 0.23 N ATOM 690 CA ILE A 72 0.509 2.765 1.985 1.00 0.25 C ATOM 691 C ILE A 72 1.872 3.261 2.417 1.00 0.24 C ATOM 692 O ILE A 72 2.454 2.783 3.386 1.00 0.29 O ATOM 693 CB ILE A 72 0.696 1.829 0.783 1.00 0.25 C ATOM 694 CG1 ILE A 72 -0.647 1.535 0.140 1.00 0.29 C ATOM 695 CG2 ILE A 72 1.389 0.544 1.197 1.00 0.29 C ATOM 696 CD1 ILE A 72 -0.642 0.311 -0.738 1.00 0.34 C ATOM 0 H ILE A 72 -0.343 4.134 0.656 1.00 0.23 H new ATOM 0 HA ILE A 72 0.018 2.213 2.786 1.00 0.25 H new ATOM 0 HB ILE A 72 1.332 2.327 0.052 1.00 0.25 H new ATOM 0 HG12 ILE A 72 -1.395 1.407 0.923 1.00 0.29 H new ATOM 0 HG13 ILE A 72 -0.952 2.396 -0.454 1.00 0.29 H new ATOM 0 HG21 ILE A 72 1.509 -0.101 0.327 1.00 0.29 H new ATOM 0 HG22 ILE A 72 2.369 0.777 1.614 1.00 0.29 H new ATOM 0 HG23 ILE A 72 0.788 0.032 1.948 1.00 0.29 H new ATOM 0 HD11 ILE A 72 -1.635 0.164 -1.163 1.00 0.34 H new ATOM 0 HD12 ILE A 72 0.081 0.443 -1.543 1.00 0.34 H new ATOM 0 HD13 ILE A 72 -0.368 -0.561 -0.145 1.00 0.34 H new ATOM 703 N PHE A 73 2.355 4.249 1.699 1.00 0.22 N ATOM 704 CA PHE A 73 3.655 4.827 1.972 1.00 0.25 C ATOM 705 C PHE A 73 3.812 5.092 3.462 1.00 0.31 C ATOM 706 O PHE A 73 4.669 4.504 4.132 1.00 0.41 O ATOM 707 CB PHE A 73 3.817 6.122 1.176 1.00 0.28 C ATOM 708 CG PHE A 73 5.097 6.850 1.448 1.00 0.34 C ATOM 709 CD1 PHE A 73 5.294 7.501 2.655 1.00 0.54 C ATOM 710 CD2 PHE A 73 6.109 6.882 0.503 1.00 0.54 C ATOM 711 CE1 PHE A 73 6.470 8.174 2.909 1.00 0.66 C ATOM 712 CE2 PHE A 73 7.287 7.557 0.754 1.00 0.66 C ATOM 713 CZ PHE A 73 7.468 8.201 1.961 1.00 0.64 C ATOM 0 H PHE A 73 1.863 4.674 0.913 1.00 0.22 H new ATOM 0 HA PHE A 73 4.431 4.125 1.667 1.00 0.25 H new ATOM 0 HB2 PHE A 73 3.762 5.891 0.112 1.00 0.28 H new ATOM 0 HB3 PHE A 73 2.980 6.783 1.403 1.00 0.28 H new ATOM 0 HD1 PHE A 73 4.518 7.481 3.405 1.00 0.54 H new ATOM 0 HD2 PHE A 73 5.975 6.373 -0.440 1.00 0.54 H new ATOM 0 HE1 PHE A 73 6.609 8.681 3.853 1.00 0.66 H new ATOM 0 HE2 PHE A 73 8.066 7.581 0.006 1.00 0.66 H new ATOM 0 HZ PHE A 73 8.391 8.725 2.162 1.00 0.64 H new ATOM 723 N TRP A 74 2.966 5.963 3.987 1.00 0.34 N ATOM 724 CA TRP A 74 3.017 6.304 5.399 1.00 0.45 C ATOM 725 C TRP A 74 2.673 5.087 6.238 1.00 0.48 C ATOM 726 O TRP A 74 2.949 5.038 7.437 1.00 0.64 O ATOM 727 CB TRP A 74 2.033 7.427 5.729 1.00 0.59 C ATOM 728 CG TRP A 74 1.856 8.424 4.628 1.00 0.71 C ATOM 729 CD1 TRP A 74 0.737 8.609 3.868 1.00 0.90 C ATOM 730 CD2 TRP A 74 2.816 9.381 4.169 1.00 0.88 C ATOM 731 NE1 TRP A 74 0.943 9.624 2.966 1.00 1.04 N ATOM 732 CE2 TRP A 74 2.210 10.112 3.130 1.00 1.04 C ATOM 733 CE3 TRP A 74 4.126 9.695 4.538 1.00 1.09 C ATOM 734 CZ2 TRP A 74 2.874 11.132 2.453 1.00 1.31 C ATOM 735 CZ3 TRP A 74 4.784 10.708 3.864 1.00 1.42 C ATOM 736 CH2 TRP A 74 4.155 11.416 2.834 1.00 1.50 C ATOM 0 H TRP A 74 2.238 6.445 3.459 1.00 0.34 H new ATOM 0 HA TRP A 74 4.028 6.642 5.626 1.00 0.45 H new ATOM 0 HB2 TRP A 74 1.064 6.989 5.967 1.00 0.59 H new ATOM 0 HB3 TRP A 74 2.377 7.946 6.624 1.00 0.59 H new ATOM 0 HD1 TRP A 74 -0.176 8.040 3.962 1.00 0.90 H new ATOM 0 HE1 TRP A 74 0.262 9.959 2.285 1.00 1.04 H new ATOM 0 HE3 TRP A 74 4.616 9.156 5.335 1.00 1.09 H new ATOM 0 HZ2 TRP A 74 2.393 11.679 1.655 1.00 1.31 H new ATOM 0 HZ3 TRP A 74 5.799 10.956 4.137 1.00 1.42 H new ATOM 0 HH2 TRP A 74 4.694 12.204 2.329 1.00 1.50 H new ATOM 747 N SER A 75 2.085 4.099 5.588 1.00 0.52 N ATOM 748 CA SER A 75 1.656 2.883 6.253 1.00 0.67 C ATOM 749 C SER A 75 2.834 2.004 6.645 1.00 0.76 C ATOM 750 O SER A 75 2.658 1.004 7.341 1.00 1.22 O ATOM 751 CB SER A 75 0.707 2.102 5.339 1.00 0.84 C ATOM 752 OG SER A 75 -0.080 1.176 6.071 1.00 1.00 O ATOM 0 H SER A 75 1.892 4.117 4.587 1.00 0.52 H new ATOM 0 HA SER A 75 1.139 3.170 7.169 1.00 0.67 H new ATOM 0 HB2 SER A 75 0.054 2.798 4.812 1.00 0.84 H new ATOM 0 HB3 SER A 75 1.285 1.571 4.582 1.00 0.84 H new ATOM 0 HG SER A 75 -0.675 0.696 5.458 1.00 1.00 H new ATOM 758 N LEU A 76 4.027 2.360 6.211 1.00 0.64 N ATOM 759 CA LEU A 76 5.183 1.555 6.519 1.00 0.84 C ATOM 760 C LEU A 76 6.447 2.360 6.747 1.00 1.07 C ATOM 761 O LEU A 76 7.006 2.385 7.845 1.00 1.45 O ATOM 762 CB LEU A 76 5.424 0.629 5.353 1.00 0.92 C ATOM 763 CG LEU A 76 4.653 1.002 4.096 1.00 0.74 C ATOM 764 CD1 LEU A 76 5.550 0.952 2.869 1.00 1.19 C ATOM 765 CD2 LEU A 76 3.460 0.077 3.969 1.00 1.31 C ATOM 0 H LEU A 76 4.216 3.191 5.651 1.00 0.64 H new ATOM 0 HA LEU A 76 4.970 1.027 7.448 1.00 0.84 H new ATOM 0 HB2 LEU A 76 6.490 0.620 5.124 1.00 0.92 H new ATOM 0 HB3 LEU A 76 5.152 -0.385 5.646 1.00 0.92 H new ATOM 0 HG LEU A 76 4.296 2.029 4.170 1.00 0.74 H new ATOM 0 HD11 LEU A 76 4.973 1.223 1.985 1.00 1.19 H new ATOM 0 HD12 LEU A 76 6.375 1.653 2.993 1.00 1.19 H new ATOM 0 HD13 LEU A 76 5.946 -0.056 2.749 1.00 1.19 H new ATOM 0 HD21 LEU A 76 2.896 0.332 3.072 1.00 1.31 H new ATOM 0 HD22 LEU A 76 3.805 -0.955 3.900 1.00 1.31 H new ATOM 0 HD23 LEU A 76 2.819 0.188 4.844 1.00 1.31 H new