USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 199 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 24 HIS : no HD1:sc= 0.0481 K(o=0.048,f=-2.7) USER MOD Set 1.2: A 26 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot 133:sc= -1.54 USER MOD Set 2.2: A 18 CYS SG : rot -53:sc= 0.113 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -2 K(o=-6.8,f=-9.1) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -3.36 K(o=-6.8,f=-8.7!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 140:sc= 0.197 (180deg=-0.0786) USER MOD Single : A 27 ASN : amide:sc= -0.0211 K(o=-0.021,f=-0.97) USER MOD Single : A 32 GLN : amide:sc= -0.0429 K(o=-0.043,f=-1.8) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 116 N PRO A 12 -8.303 -5.443 1.804 1.00 0.00 N ATOM 117 CA PRO A 12 -8.807 -4.269 1.084 1.00 0.00 C ATOM 118 C PRO A 12 -7.689 -3.476 0.417 1.00 0.00 C ATOM 119 O PRO A 12 -7.761 -3.161 -0.772 1.00 0.00 O ATOM 120 CB PRO A 12 -9.470 -3.437 2.184 1.00 0.00 C ATOM 121 CG PRO A 12 -8.775 -3.842 3.438 1.00 0.00 C ATOM 122 CD PRO A 12 -8.421 -5.293 3.264 1.00 0.00 C ATOM 0 HA PRO A 12 -9.482 -4.545 0.274 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.356 -2.369 1.996 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.540 -3.638 2.242 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.882 -3.239 3.601 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.419 -3.699 4.305 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.488 -5.543 3.770 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.191 -5.946 3.674 1.00 0.00 H new ATOM 130 N PHE A 13 -6.655 -3.155 1.188 1.00 0.00 N ATOM 131 CA PHE A 13 -5.522 -2.397 0.671 1.00 0.00 C ATOM 132 C PHE A 13 -4.279 -2.625 1.526 1.00 0.00 C ATOM 133 O PHE A 13 -4.284 -2.362 2.729 1.00 0.00 O ATOM 134 CB PHE A 13 -5.857 -0.904 0.626 1.00 0.00 C ATOM 135 CG PHE A 13 -7.076 -0.588 -0.192 1.00 0.00 C ATOM 136 CD1 PHE A 13 -6.996 -0.494 -1.572 1.00 0.00 C ATOM 137 CD2 PHE A 13 -8.303 -0.385 0.419 1.00 0.00 C ATOM 138 CE1 PHE A 13 -8.117 -0.202 -2.327 1.00 0.00 C ATOM 139 CE2 PHE A 13 -9.427 -0.093 -0.330 1.00 0.00 C ATOM 140 CZ PHE A 13 -9.334 -0.003 -1.705 1.00 0.00 C ATOM 0 H PHE A 13 -6.579 -3.408 2.173 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.315 -2.746 -0.340 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.008 -0.543 1.643 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.005 -0.361 0.218 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.047 -0.651 -2.064 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.382 -0.456 1.494 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.041 -0.130 -3.402 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.377 0.065 0.159 1.00 0.00 H new ATOM 0 HZ PHE A 13 -10.211 0.223 -2.293 1.00 0.00 H new ATOM 150 N ILE A 14 -3.217 -3.117 0.897 1.00 0.00 N ATOM 151 CA ILE A 14 -1.968 -3.380 1.599 1.00 0.00 C ATOM 152 C ILE A 14 -0.835 -2.522 1.046 1.00 0.00 C ATOM 153 O ILE A 14 -0.848 -2.135 -0.123 1.00 0.00 O ATOM 154 CB ILE A 14 -1.568 -4.864 1.500 1.00 0.00 C ATOM 155 CG1 ILE A 14 -2.662 -5.751 2.099 1.00 0.00 C ATOM 156 CG2 ILE A 14 -0.241 -5.104 2.204 1.00 0.00 C ATOM 157 CD1 ILE A 14 -2.512 -7.215 1.750 1.00 0.00 C ATOM 0 H ILE A 14 -3.197 -3.341 -0.098 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.135 -3.126 2.646 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.451 -5.123 0.448 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.654 -5.642 3.183 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.634 -5.401 1.751 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.028 -6.157 2.125 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.534 -4.496 1.737 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.332 -4.831 3.255 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.322 -7.783 2.208 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.551 -7.337 0.668 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -1.555 -7.582 2.122 1.00 0.00 H new ATOM 169 N CYS A 15 0.146 -2.230 1.893 1.00 0.00 N ATOM 170 CA CYS A 15 1.289 -1.419 1.491 1.00 0.00 C ATOM 171 C CYS A 15 2.414 -2.296 0.948 1.00 0.00 C ATOM 172 O CYS A 15 3.294 -2.726 1.693 1.00 0.00 O ATOM 173 CB CYS A 15 1.797 -0.592 2.674 1.00 0.00 C ATOM 174 SG CYS A 15 3.044 0.657 2.226 1.00 0.00 S ATOM 0 H CYS A 15 0.172 -2.543 2.863 1.00 0.00 H new ATOM 0 HA CYS A 15 0.963 -0.744 0.699 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.950 -0.092 3.144 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.223 -1.265 3.418 1.00 0.00 H new ATOM 0 HG CYS A 15 2.738 1.794 2.778 1.00 0.00 H new ATOM 179 N SER A 16 2.378 -2.556 -0.355 1.00 0.00 N ATOM 180 CA SER A 16 3.392 -3.384 -0.997 1.00 0.00 C ATOM 181 C SER A 16 4.787 -3.014 -0.505 1.00 0.00 C ATOM 182 O SER A 16 5.706 -3.831 -0.540 1.00 0.00 O ATOM 183 CB SER A 16 3.317 -3.231 -2.518 1.00 0.00 C ATOM 184 OG SER A 16 4.480 -3.750 -3.140 1.00 0.00 O ATOM 0 H SER A 16 1.658 -2.205 -0.987 1.00 0.00 H new ATOM 0 HA SER A 16 3.197 -4.424 -0.733 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.436 -3.750 -2.896 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.202 -2.178 -2.776 1.00 0.00 H new ATOM 0 HG SER A 16 4.407 -3.642 -4.111 1.00 0.00 H new ATOM 190 N GLU A 17 4.937 -1.775 -0.047 1.00 0.00 N ATOM 191 CA GLU A 17 6.221 -1.295 0.452 1.00 0.00 C ATOM 192 C GLU A 17 6.636 -2.056 1.707 1.00 0.00 C ATOM 193 O GLU A 17 7.740 -2.595 1.785 1.00 0.00 O ATOM 194 CB GLU A 17 6.149 0.204 0.751 1.00 0.00 C ATOM 195 CG GLU A 17 5.447 1.007 -0.330 1.00 0.00 C ATOM 196 CD GLU A 17 5.906 2.452 -0.375 1.00 0.00 C ATOM 197 OE1 GLU A 17 7.129 2.681 -0.481 1.00 0.00 O ATOM 198 OE2 GLU A 17 5.044 3.352 -0.304 1.00 0.00 O ATOM 0 H GLU A 17 4.186 -1.086 -0.011 1.00 0.00 H new ATOM 0 HA GLU A 17 6.970 -1.468 -0.321 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.629 0.353 1.697 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.161 0.589 0.879 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.629 0.542 -1.299 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.371 0.977 -0.159 1.00 0.00 H new ATOM 205 N CYS A 18 5.742 -2.097 2.690 1.00 0.00 N ATOM 206 CA CYS A 18 6.013 -2.790 3.943 1.00 0.00 C ATOM 207 C CYS A 18 5.085 -3.990 4.113 1.00 0.00 C ATOM 208 O CYS A 18 5.533 -5.098 4.405 1.00 0.00 O ATOM 209 CB CYS A 18 5.849 -1.833 5.126 1.00 0.00 C ATOM 210 SG CYS A 18 4.241 -0.979 5.174 1.00 0.00 S ATOM 0 H CYS A 18 4.823 -1.658 2.642 1.00 0.00 H new ATOM 0 HA CYS A 18 7.042 -3.149 3.915 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.979 -2.392 6.053 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.643 -1.087 5.089 1.00 0.00 H new ATOM 0 HG CYS A 18 4.023 -0.400 4.031 1.00 0.00 H new ATOM 215 N GLY A 19 3.789 -3.759 3.927 1.00 0.00 N ATOM 216 CA GLY A 19 2.818 -4.830 4.064 1.00 0.00 C ATOM 217 C GLY A 19 1.765 -4.527 5.111 1.00 0.00 C ATOM 218 O GLY A 19 1.247 -5.435 5.762 1.00 0.00 O ATOM 0 H GLY A 19 3.394 -2.850 3.684 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.332 -5.001 3.103 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.334 -5.753 4.329 1.00 0.00 H new ATOM 222 N LYS A 20 1.448 -3.248 5.277 1.00 0.00 N ATOM 223 CA LYS A 20 0.451 -2.826 6.254 1.00 0.00 C ATOM 224 C LYS A 20 -0.911 -2.636 5.593 1.00 0.00 C ATOM 225 O LYS A 20 -1.042 -1.890 4.623 1.00 0.00 O ATOM 226 CB LYS A 20 0.887 -1.525 6.931 1.00 0.00 C ATOM 227 CG LYS A 20 0.322 -1.348 8.329 1.00 0.00 C ATOM 228 CD LYS A 20 0.934 -0.146 9.029 1.00 0.00 C ATOM 229 CE LYS A 20 0.139 0.242 10.267 1.00 0.00 C ATOM 230 NZ LYS A 20 1.002 0.869 11.306 1.00 0.00 N ATOM 0 H LYS A 20 1.868 -2.484 4.747 1.00 0.00 H new ATOM 0 HA LYS A 20 0.364 -3.608 7.008 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.975 -1.499 6.982 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.577 -0.682 6.313 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.760 -1.226 8.273 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.511 -2.247 8.915 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.962 -0.373 9.312 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.971 0.698 8.340 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.654 0.935 9.987 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.343 -0.643 10.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.423 1.119 12.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.744 0.198 11.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.442 1.728 10.919 1.00 0.00 H new ATOM 244 N VAL A 21 -1.922 -3.314 6.126 1.00 0.00 N ATOM 245 CA VAL A 21 -3.274 -3.218 5.589 1.00 0.00 C ATOM 246 C VAL A 21 -4.053 -2.093 6.262 1.00 0.00 C ATOM 247 O VAL A 21 -3.970 -1.904 7.476 1.00 0.00 O ATOM 248 CB VAL A 21 -4.045 -4.539 5.769 1.00 0.00 C ATOM 249 CG1 VAL A 21 -4.182 -4.882 7.244 1.00 0.00 C ATOM 250 CG2 VAL A 21 -5.411 -4.453 5.104 1.00 0.00 C ATOM 0 H VAL A 21 -1.830 -3.936 6.929 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.177 -3.004 4.524 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.480 -5.337 5.287 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.730 -5.818 7.350 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.191 -4.988 7.686 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.723 -4.085 7.754 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -5.942 -5.395 5.241 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.985 -3.644 5.555 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.286 -4.259 4.039 1.00 0.00 H new ATOM 260 N PHE A 22 -4.811 -1.347 5.465 1.00 0.00 N ATOM 261 CA PHE A 22 -5.606 -0.239 5.983 1.00 0.00 C ATOM 262 C PHE A 22 -7.062 -0.363 5.545 1.00 0.00 C ATOM 263 O PHE A 22 -7.360 -0.911 4.482 1.00 0.00 O ATOM 264 CB PHE A 22 -5.030 1.096 5.506 1.00 0.00 C ATOM 265 CG PHE A 22 -3.590 1.297 5.884 1.00 0.00 C ATOM 266 CD1 PHE A 22 -2.576 0.729 5.131 1.00 0.00 C ATOM 267 CD2 PHE A 22 -3.252 2.055 6.994 1.00 0.00 C ATOM 268 CE1 PHE A 22 -1.251 0.912 5.478 1.00 0.00 C ATOM 269 CE2 PHE A 22 -1.928 2.242 7.345 1.00 0.00 C ATOM 270 CZ PHE A 22 -0.926 1.671 6.586 1.00 0.00 C ATOM 0 H PHE A 22 -4.892 -1.489 4.458 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.568 -0.275 7.072 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.125 1.157 4.422 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.624 1.909 5.924 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.824 0.136 4.263 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.031 2.504 7.591 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.470 0.462 4.883 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.678 2.834 8.213 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.109 1.817 6.858 1.00 0.00 H new ATOM 280 N THR A 23 -7.968 0.150 6.372 1.00 0.00 N ATOM 281 CA THR A 23 -9.394 0.095 6.072 1.00 0.00 C ATOM 282 C THR A 23 -9.794 1.200 5.101 1.00 0.00 C ATOM 283 O THR A 23 -10.600 0.983 4.196 1.00 0.00 O ATOM 284 CB THR A 23 -10.242 0.221 7.352 1.00 0.00 C ATOM 285 OG1 THR A 23 -9.777 -0.705 8.340 1.00 0.00 O ATOM 286 CG2 THR A 23 -11.711 -0.041 7.056 1.00 0.00 C ATOM 0 H THR A 23 -7.740 0.608 7.254 1.00 0.00 H new ATOM 0 HA THR A 23 -9.584 -0.875 5.613 1.00 0.00 H new ATOM 0 HB THR A 23 -10.140 1.238 7.731 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.320 -0.618 9.151 1.00 0.00 H new ATOM 0 HG21 THR A 23 -12.290 0.054 7.975 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.070 0.684 6.325 1.00 0.00 H new ATOM 0 HG23 THR A 23 -11.828 -1.048 6.656 1.00 0.00 H new ATOM 294 N HIS A 24 -9.225 2.386 5.293 1.00 0.00 N ATOM 295 CA HIS A 24 -9.522 3.525 4.432 1.00 0.00 C ATOM 296 C HIS A 24 -8.422 3.723 3.394 1.00 0.00 C ATOM 297 O HIS A 24 -7.241 3.810 3.733 1.00 0.00 O ATOM 298 CB HIS A 24 -9.683 4.795 5.269 1.00 0.00 C ATOM 299 CG HIS A 24 -10.641 5.783 4.678 1.00 0.00 C ATOM 300 ND1 HIS A 24 -10.248 6.801 3.835 1.00 0.00 N ATOM 301 CD2 HIS A 24 -11.983 5.904 4.812 1.00 0.00 C ATOM 302 CE1 HIS A 24 -11.306 7.507 3.477 1.00 0.00 C ATOM 303 NE2 HIS A 24 -12.372 6.983 4.056 1.00 0.00 N ATOM 0 H HIS A 24 -8.556 2.583 6.037 1.00 0.00 H new ATOM 0 HA HIS A 24 -10.457 3.321 3.910 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.025 4.522 6.267 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.709 5.270 5.385 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -12.627 5.270 5.403 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.300 8.366 2.823 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -13.328 7.324 3.958 1.00 0.00 H new ATOM 311 N LYS A 25 -8.816 3.791 2.127 1.00 0.00 N ATOM 312 CA LYS A 25 -7.865 3.979 1.038 1.00 0.00 C ATOM 313 C LYS A 25 -6.971 5.187 1.299 1.00 0.00 C ATOM 314 O LYS A 25 -5.795 5.193 0.932 1.00 0.00 O ATOM 315 CB LYS A 25 -8.606 4.157 -0.289 1.00 0.00 C ATOM 316 CG LYS A 25 -7.690 4.466 -1.461 1.00 0.00 C ATOM 317 CD LYS A 25 -8.401 4.275 -2.790 1.00 0.00 C ATOM 318 CE LYS A 25 -8.317 2.833 -3.265 1.00 0.00 C ATOM 319 NZ LYS A 25 -6.961 2.496 -3.778 1.00 0.00 N ATOM 0 H LYS A 25 -9.789 3.719 1.829 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.237 3.090 0.980 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.167 3.248 -0.507 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.333 4.963 -0.184 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.332 5.493 -1.383 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.814 3.819 -1.420 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.447 4.566 -2.689 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.958 4.932 -3.538 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.570 2.164 -2.442 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.054 2.666 -4.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.701 1.538 -3.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.963 2.535 -4.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.270 3.179 -3.407 1.00 0.00 H new ATOM 333 N THR A 26 -7.534 6.209 1.935 1.00 0.00 N ATOM 334 CA THR A 26 -6.788 7.421 2.245 1.00 0.00 C ATOM 335 C THR A 26 -5.786 7.178 3.368 1.00 0.00 C ATOM 336 O THR A 26 -4.651 7.651 3.313 1.00 0.00 O ATOM 337 CB THR A 26 -7.729 8.571 2.652 1.00 0.00 C ATOM 338 OG1 THR A 26 -8.879 8.588 1.800 1.00 0.00 O ATOM 339 CG2 THR A 26 -7.012 9.911 2.571 1.00 0.00 C ATOM 0 H THR A 26 -8.505 6.221 2.246 1.00 0.00 H new ATOM 0 HA THR A 26 -6.252 7.703 1.339 1.00 0.00 H new ATOM 0 HB THR A 26 -8.043 8.406 3.683 1.00 0.00 H new ATOM 0 HG1 THR A 26 -9.473 9.321 2.066 1.00 0.00 H new ATOM 0 HG21 THR A 26 -7.696 10.708 2.863 1.00 0.00 H new ATOM 0 HG22 THR A 26 -6.154 9.906 3.243 1.00 0.00 H new ATOM 0 HG23 THR A 26 -6.672 10.081 1.549 1.00 0.00 H new ATOM 347 N ASN A 27 -6.213 6.438 4.386 1.00 0.00 N ATOM 348 CA ASN A 27 -5.352 6.132 5.523 1.00 0.00 C ATOM 349 C ASN A 27 -4.041 5.504 5.059 1.00 0.00 C ATOM 350 O ASN A 27 -2.970 5.820 5.577 1.00 0.00 O ATOM 351 CB ASN A 27 -6.067 5.190 6.492 1.00 0.00 C ATOM 352 CG ASN A 27 -6.878 5.938 7.533 1.00 0.00 C ATOM 353 OD1 ASN A 27 -7.151 7.129 7.385 1.00 0.00 O ATOM 354 ND2 ASN A 27 -7.265 5.240 8.594 1.00 0.00 N ATOM 0 H ASN A 27 -7.150 6.039 4.447 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.125 7.066 6.037 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.725 4.527 5.931 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.331 4.561 6.992 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -7.812 5.689 9.328 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.016 4.254 8.675 1.00 0.00 H new ATOM 361 N LEU A 28 -4.134 4.612 4.078 1.00 0.00 N ATOM 362 CA LEU A 28 -2.956 3.938 3.543 1.00 0.00 C ATOM 363 C LEU A 28 -2.015 4.936 2.875 1.00 0.00 C ATOM 364 O LEU A 28 -0.811 4.938 3.135 1.00 0.00 O ATOM 365 CB LEU A 28 -3.372 2.862 2.539 1.00 0.00 C ATOM 366 CG LEU A 28 -2.292 2.406 1.557 1.00 0.00 C ATOM 367 CD1 LEU A 28 -1.183 1.667 2.290 1.00 0.00 C ATOM 368 CD2 LEU A 28 -2.895 1.526 0.472 1.00 0.00 C ATOM 0 H LEU A 28 -5.013 4.339 3.637 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.428 3.468 4.373 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.721 1.991 3.094 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.221 3.236 1.966 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.862 3.289 1.083 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.423 1.350 1.576 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.732 2.329 3.030 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.598 0.792 2.791 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.112 1.211 -0.218 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.352 0.648 0.928 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.654 2.088 -0.073 1.00 0.00 H new ATOM 380 N ILE A 29 -2.571 5.783 2.016 1.00 0.00 N ATOM 381 CA ILE A 29 -1.782 6.787 1.314 1.00 0.00 C ATOM 382 C ILE A 29 -1.006 7.660 2.294 1.00 0.00 C ATOM 383 O ILE A 29 0.186 7.908 2.111 1.00 0.00 O ATOM 384 CB ILE A 29 -2.670 7.687 0.434 1.00 0.00 C ATOM 385 CG1 ILE A 29 -3.296 6.871 -0.699 1.00 0.00 C ATOM 386 CG2 ILE A 29 -1.859 8.846 -0.125 1.00 0.00 C ATOM 387 CD1 ILE A 29 -4.418 7.591 -1.414 1.00 0.00 C ATOM 0 H ILE A 29 -3.565 5.794 1.789 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.081 6.248 0.677 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.473 8.094 1.049 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.521 6.614 -1.422 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.677 5.934 -0.293 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.500 9.473 -0.745 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.457 9.438 0.697 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.038 8.458 -0.728 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.814 6.953 -2.204 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.211 7.824 -0.704 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.038 8.515 -1.850 1.00 0.00 H new ATOM 399 N ILE A 30 -1.690 8.123 3.335 1.00 0.00 N ATOM 400 CA ILE A 30 -1.064 8.966 4.346 1.00 0.00 C ATOM 401 C ILE A 30 0.111 8.253 5.006 1.00 0.00 C ATOM 402 O ILE A 30 1.098 8.883 5.388 1.00 0.00 O ATOM 403 CB ILE A 30 -2.072 9.383 5.434 1.00 0.00 C ATOM 404 CG1 ILE A 30 -3.254 10.126 4.807 1.00 0.00 C ATOM 405 CG2 ILE A 30 -1.391 10.250 6.482 1.00 0.00 C ATOM 406 CD1 ILE A 30 -4.479 10.170 5.693 1.00 0.00 C ATOM 0 H ILE A 30 -2.678 7.929 3.500 1.00 0.00 H new ATOM 0 HA ILE A 30 -0.704 9.858 3.833 1.00 0.00 H new ATOM 0 HB ILE A 30 -2.449 8.485 5.923 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -2.949 11.146 4.572 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.515 9.646 3.864 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -2.116 10.537 7.244 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -0.579 9.690 6.946 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -0.989 11.146 6.008 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -5.277 10.712 5.185 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -4.810 9.154 5.907 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -4.235 10.676 6.627 1.00 0.00 H new ATOM 418 N HIS A 31 0.000 6.934 5.134 1.00 0.00 N ATOM 419 CA HIS A 31 1.056 6.134 5.745 1.00 0.00 C ATOM 420 C HIS A 31 2.241 5.983 4.797 1.00 0.00 C ATOM 421 O HIS A 31 3.361 6.378 5.121 1.00 0.00 O ATOM 422 CB HIS A 31 0.520 4.756 6.134 1.00 0.00 C ATOM 423 CG HIS A 31 1.565 3.683 6.125 1.00 0.00 C ATOM 424 ND1 HIS A 31 2.248 3.289 7.256 1.00 0.00 N ATOM 425 CD2 HIS A 31 2.041 2.919 5.114 1.00 0.00 C ATOM 426 CE1 HIS A 31 3.100 2.330 6.941 1.00 0.00 C ATOM 427 NE2 HIS A 31 2.994 2.087 5.647 1.00 0.00 N ATOM 0 H HIS A 31 -0.810 6.397 4.823 1.00 0.00 H new ATOM 0 HA HIS A 31 1.396 6.650 6.643 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.079 4.814 7.129 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.280 4.479 5.447 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.729 2.957 4.081 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.769 1.830 7.625 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.533 1.394 5.128 1.00 0.00 H new ATOM 435 N GLN A 32 1.986 5.409 3.625 1.00 0.00 N ATOM 436 CA GLN A 32 3.033 5.205 2.631 1.00 0.00 C ATOM 437 C GLN A 32 4.023 6.366 2.637 1.00 0.00 C ATOM 438 O GLN A 32 5.201 6.193 2.326 1.00 0.00 O ATOM 439 CB GLN A 32 2.420 5.049 1.239 1.00 0.00 C ATOM 440 CG GLN A 32 1.700 3.725 1.036 1.00 0.00 C ATOM 441 CD GLN A 32 0.883 3.695 -0.241 1.00 0.00 C ATOM 442 OE1 GLN A 32 0.373 4.722 -0.690 1.00 0.00 O ATOM 443 NE2 GLN A 32 0.754 2.513 -0.833 1.00 0.00 N ATOM 0 H GLN A 32 1.064 5.077 3.341 1.00 0.00 H new ATOM 0 HA GLN A 32 3.570 4.292 2.888 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.718 5.865 1.067 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.208 5.143 0.492 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.432 2.917 1.014 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.045 3.538 1.887 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.194 1.688 -0.426 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.215 2.430 -1.695 1.00 0.00 H new ATOM 452 N LYS A 33 3.535 7.550 2.990 1.00 0.00 N ATOM 453 CA LYS A 33 4.376 8.741 3.037 1.00 0.00 C ATOM 454 C LYS A 33 5.676 8.460 3.784 1.00 0.00 C ATOM 455 O LYS A 33 6.761 8.800 3.310 1.00 0.00 O ATOM 456 CB LYS A 33 3.627 9.893 3.711 1.00 0.00 C ATOM 457 CG LYS A 33 2.344 10.284 2.999 1.00 0.00 C ATOM 458 CD LYS A 33 2.003 11.747 3.226 1.00 0.00 C ATOM 459 CE LYS A 33 0.889 12.210 2.299 1.00 0.00 C ATOM 460 NZ LYS A 33 0.298 13.502 2.746 1.00 0.00 N ATOM 0 H LYS A 33 2.561 7.711 3.248 1.00 0.00 H new ATOM 0 HA LYS A 33 4.620 9.024 2.013 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.392 9.611 4.737 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.284 10.762 3.762 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.448 10.095 1.930 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.525 9.659 3.355 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.700 11.894 4.263 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.891 12.358 3.063 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.280 12.320 1.288 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.110 11.449 2.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.457 13.784 2.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.098 13.391 3.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.036 14.235 2.760 1.00 0.00 H new ATOM 474 N ILE A 34 5.559 7.837 4.952 1.00 0.00 N ATOM 475 CA ILE A 34 6.726 7.509 5.762 1.00 0.00 C ATOM 476 C ILE A 34 7.839 6.913 4.907 1.00 0.00 C ATOM 477 O ILE A 34 9.018 7.011 5.248 1.00 0.00 O ATOM 478 CB ILE A 34 6.370 6.516 6.885 1.00 0.00 C ATOM 479 CG1 ILE A 34 6.026 5.147 6.295 1.00 0.00 C ATOM 480 CG2 ILE A 34 5.211 7.048 7.715 1.00 0.00 C ATOM 481 CD1 ILE A 34 6.188 4.008 7.277 1.00 0.00 C ATOM 0 H ILE A 34 4.669 7.549 5.358 1.00 0.00 H new ATOM 0 HA ILE A 34 7.073 8.441 6.208 1.00 0.00 H new ATOM 0 HB ILE A 34 7.236 6.402 7.537 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.997 5.163 5.936 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.662 4.963 5.429 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.971 6.335 8.504 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.491 8.003 8.161 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.339 7.188 7.075 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.927 3.068 6.790 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.223 3.965 7.617 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.531 4.169 8.132 1.00 0.00 H new ATOM 493 N HIS A 35 7.457 6.298 3.792 1.00 0.00 N ATOM 494 CA HIS A 35 8.423 5.688 2.886 1.00 0.00 C ATOM 495 C HIS A 35 9.132 6.752 2.052 1.00 0.00 C ATOM 496 O HIS A 35 10.333 6.658 1.796 1.00 0.00 O ATOM 497 CB HIS A 35 7.728 4.683 1.967 1.00 0.00 C ATOM 498 CG HIS A 35 7.118 3.527 2.697 1.00 0.00 C ATOM 499 ND1 HIS A 35 7.780 2.823 3.681 1.00 0.00 N ATOM 500 CD2 HIS A 35 5.897 2.953 2.583 1.00 0.00 C ATOM 501 CE1 HIS A 35 6.994 1.866 4.139 1.00 0.00 C ATOM 502 NE2 HIS A 35 5.845 1.923 3.490 1.00 0.00 N ATOM 0 H HIS A 35 6.485 6.209 3.495 1.00 0.00 H new ATOM 0 HA HIS A 35 9.168 5.165 3.486 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.950 5.197 1.402 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.450 4.305 1.243 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.110 3.250 1.905 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.248 1.157 4.913 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.049 1.303 3.638 1.00 0.00 H new