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 15 CYS SG : rot -10:sc= -3.06 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= 0.187 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.37 K(o=-10,f=-12) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -5.17! C(o=-10!,f=-14!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 153:sc= -0.0875 (180deg=-0.638) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -0.124 K(o=-0.12,f=-4.1) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.017 K(o=-0.017,f=-1) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 116 N PRO A 12 -8.609 -5.189 1.646 1.00 0.00 N ATOM 117 CA PRO A 12 -8.957 -3.882 1.082 1.00 0.00 C ATOM 118 C PRO A 12 -7.757 -3.187 0.447 1.00 0.00 C ATOM 119 O PRO A 12 -7.831 -2.710 -0.686 1.00 0.00 O ATOM 120 CB PRO A 12 -9.452 -3.091 2.296 1.00 0.00 C ATOM 121 CG PRO A 12 -8.782 -3.731 3.463 1.00 0.00 C ATOM 122 CD PRO A 12 -8.653 -5.189 3.118 1.00 0.00 C ATOM 0 HA PRO A 12 -9.693 -3.966 0.283 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.187 -2.037 2.217 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.537 -3.141 2.386 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.804 -3.285 3.645 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.368 -3.595 4.372 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.751 -5.625 3.547 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.497 -5.767 3.495 1.00 0.00 H new ATOM 130 N PHE A 13 -6.652 -3.133 1.183 1.00 0.00 N ATOM 131 CA PHE A 13 -5.436 -2.496 0.692 1.00 0.00 C ATOM 132 C PHE A 13 -4.222 -2.948 1.497 1.00 0.00 C ATOM 133 O PHE A 13 -4.346 -3.348 2.656 1.00 0.00 O ATOM 134 CB PHE A 13 -5.570 -0.973 0.760 1.00 0.00 C ATOM 135 CG PHE A 13 -6.850 -0.457 0.169 1.00 0.00 C ATOM 136 CD1 PHE A 13 -6.995 -0.334 -1.204 1.00 0.00 C ATOM 137 CD2 PHE A 13 -7.909 -0.095 0.985 1.00 0.00 C ATOM 138 CE1 PHE A 13 -8.172 0.141 -1.751 1.00 0.00 C ATOM 139 CE2 PHE A 13 -9.089 0.381 0.444 1.00 0.00 C ATOM 140 CZ PHE A 13 -9.221 0.498 -0.925 1.00 0.00 C ATOM 0 H PHE A 13 -6.574 -3.523 2.122 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.292 -2.795 -0.346 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.507 -0.657 1.801 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.729 -0.519 0.237 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.179 -0.613 -1.854 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.812 -0.186 2.057 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.272 0.233 -2.822 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.907 0.661 1.092 1.00 0.00 H new ATOM 0 HZ PHE A 13 -10.142 0.868 -1.350 1.00 0.00 H new ATOM 150 N ILE A 14 -3.049 -2.882 0.876 1.00 0.00 N ATOM 151 CA ILE A 14 -1.812 -3.283 1.535 1.00 0.00 C ATOM 152 C ILE A 14 -0.632 -2.452 1.042 1.00 0.00 C ATOM 153 O ILE A 14 -0.485 -2.213 -0.157 1.00 0.00 O ATOM 154 CB ILE A 14 -1.508 -4.775 1.301 1.00 0.00 C ATOM 155 CG1 ILE A 14 -2.639 -5.642 1.858 1.00 0.00 C ATOM 156 CG2 ILE A 14 -0.181 -5.151 1.941 1.00 0.00 C ATOM 157 CD1 ILE A 14 -2.553 -7.092 1.437 1.00 0.00 C ATOM 0 H ILE A 14 -2.929 -2.555 -0.083 1.00 0.00 H new ATOM 0 HA ILE A 14 -1.953 -3.112 2.602 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.435 -4.952 0.228 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.626 -5.587 2.947 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.595 -5.233 1.530 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.020 -6.208 1.767 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.617 -4.553 1.502 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.228 -4.962 3.013 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.386 -7.646 1.869 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.597 -7.158 0.350 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -1.613 -7.518 1.789 1.00 0.00 H new ATOM 169 N CYS A 15 0.207 -2.016 1.975 1.00 0.00 N ATOM 170 CA CYS A 15 1.376 -1.213 1.637 1.00 0.00 C ATOM 171 C CYS A 15 2.473 -2.079 1.025 1.00 0.00 C ATOM 172 O CYS A 15 3.331 -2.606 1.734 1.00 0.00 O ATOM 173 CB CYS A 15 1.909 -0.501 2.883 1.00 0.00 C ATOM 174 SG CYS A 15 3.014 0.902 2.522 1.00 0.00 S ATOM 0 H CYS A 15 0.099 -2.205 2.971 1.00 0.00 H new ATOM 0 HA CYS A 15 1.073 -0.468 0.902 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.065 -0.143 3.473 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.445 -1.223 3.499 1.00 0.00 H new ATOM 0 HG CYS A 15 3.313 0.905 1.257 1.00 0.00 H new ATOM 179 N SER A 16 2.439 -2.222 -0.296 1.00 0.00 N ATOM 180 CA SER A 16 3.427 -3.026 -1.005 1.00 0.00 C ATOM 181 C SER A 16 4.823 -2.800 -0.432 1.00 0.00 C ATOM 182 O SER A 16 5.682 -3.678 -0.500 1.00 0.00 O ATOM 183 CB SER A 16 3.415 -2.690 -2.497 1.00 0.00 C ATOM 184 OG SER A 16 2.113 -2.828 -3.040 1.00 0.00 O ATOM 0 H SER A 16 1.737 -1.791 -0.897 1.00 0.00 H new ATOM 0 HA SER A 16 3.165 -4.076 -0.875 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.768 -1.670 -2.646 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.105 -3.347 -3.027 1.00 0.00 H new ATOM 0 HG SER A 16 2.131 -2.606 -3.994 1.00 0.00 H new ATOM 190 N GLU A 17 5.040 -1.616 0.132 1.00 0.00 N ATOM 191 CA GLU A 17 6.331 -1.273 0.715 1.00 0.00 C ATOM 192 C GLU A 17 6.645 -2.172 1.908 1.00 0.00 C ATOM 193 O GLU A 17 7.583 -2.968 1.870 1.00 0.00 O ATOM 194 CB GLU A 17 6.347 0.194 1.150 1.00 0.00 C ATOM 195 CG GLU A 17 6.433 1.171 -0.010 1.00 0.00 C ATOM 196 CD GLU A 17 7.690 0.986 -0.838 1.00 0.00 C ATOM 197 OE1 GLU A 17 8.723 0.582 -0.265 1.00 0.00 O ATOM 198 OE2 GLU A 17 7.639 1.245 -2.058 1.00 0.00 O ATOM 0 H GLU A 17 4.338 -0.879 0.197 1.00 0.00 H new ATOM 0 HA GLU A 17 7.096 -1.427 -0.046 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.445 0.404 1.725 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.194 0.358 1.816 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.560 1.047 -0.650 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.403 2.190 0.375 1.00 0.00 H new ATOM 205 N CYS A 18 5.853 -2.037 2.967 1.00 0.00 N ATOM 206 CA CYS A 18 6.045 -2.835 4.172 1.00 0.00 C ATOM 207 C CYS A 18 5.040 -3.982 4.231 1.00 0.00 C ATOM 208 O CYS A 18 5.391 -5.113 4.565 1.00 0.00 O ATOM 209 CB CYS A 18 5.907 -1.957 5.417 1.00 0.00 C ATOM 210 SG CYS A 18 4.394 -0.942 5.447 1.00 0.00 S ATOM 0 H CYS A 18 5.072 -1.382 3.015 1.00 0.00 H new ATOM 0 HA CYS A 18 7.050 -3.257 4.142 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.922 -2.594 6.301 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.774 -1.300 5.483 1.00 0.00 H new ATOM 0 HG CYS A 18 4.367 -0.236 6.538 1.00 0.00 H new ATOM 215 N GLY A 19 3.787 -3.681 3.903 1.00 0.00 N ATOM 216 CA GLY A 19 2.750 -4.696 3.925 1.00 0.00 C ATOM 217 C GLY A 19 1.739 -4.469 5.031 1.00 0.00 C ATOM 218 O GLY A 19 1.367 -5.402 5.743 1.00 0.00 O ATOM 0 H GLY A 19 3.472 -2.752 3.622 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.236 -4.707 2.964 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.209 -5.677 4.052 1.00 0.00 H new ATOM 222 N LYS A 20 1.295 -3.226 5.178 1.00 0.00 N ATOM 223 CA LYS A 20 0.321 -2.877 6.206 1.00 0.00 C ATOM 224 C LYS A 20 -1.067 -2.693 5.600 1.00 0.00 C ATOM 225 O LYS A 20 -1.239 -1.953 4.631 1.00 0.00 O ATOM 226 CB LYS A 20 0.748 -1.598 6.929 1.00 0.00 C ATOM 227 CG LYS A 20 -0.263 -1.112 7.954 1.00 0.00 C ATOM 228 CD LYS A 20 0.404 -0.305 9.055 1.00 0.00 C ATOM 229 CE LYS A 20 -0.367 -0.403 10.363 1.00 0.00 C ATOM 230 NZ LYS A 20 -0.367 -1.791 10.903 1.00 0.00 N ATOM 0 H LYS A 20 1.594 -2.442 4.598 1.00 0.00 H new ATOM 0 HA LYS A 20 0.279 -3.696 6.924 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.702 -1.773 7.427 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.912 -0.812 6.192 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.018 -0.501 7.460 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.780 -1.967 8.390 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.423 -0.663 9.204 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.475 0.739 8.750 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.074 0.272 11.096 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.394 -0.075 10.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.471 -1.761 11.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.159 -2.324 10.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.529 -2.259 10.659 1.00 0.00 H new ATOM 244 N VAL A 21 -2.055 -3.369 6.178 1.00 0.00 N ATOM 245 CA VAL A 21 -3.428 -3.277 5.697 1.00 0.00 C ATOM 246 C VAL A 21 -4.164 -2.114 6.353 1.00 0.00 C ATOM 247 O VAL A 21 -4.080 -1.917 7.566 1.00 0.00 O ATOM 248 CB VAL A 21 -4.205 -4.579 5.967 1.00 0.00 C ATOM 249 CG1 VAL A 21 -4.286 -4.854 7.461 1.00 0.00 C ATOM 250 CG2 VAL A 21 -5.595 -4.506 5.353 1.00 0.00 C ATOM 0 H VAL A 21 -1.930 -3.986 6.980 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.376 -3.109 4.621 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.669 -5.405 5.500 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.839 -5.778 7.631 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.280 -4.953 7.868 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.798 -4.029 7.956 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.130 -5.434 5.553 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.142 -3.670 5.789 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.510 -4.361 4.276 1.00 0.00 H new ATOM 260 N PHE A 22 -4.885 -1.346 5.544 1.00 0.00 N ATOM 261 CA PHE A 22 -5.636 -0.201 6.045 1.00 0.00 C ATOM 262 C PHE A 22 -7.114 -0.320 5.686 1.00 0.00 C ATOM 263 O PHE A 22 -7.470 -0.877 4.647 1.00 0.00 O ATOM 264 CB PHE A 22 -5.065 1.100 5.475 1.00 0.00 C ATOM 265 CG PHE A 22 -3.633 1.345 5.858 1.00 0.00 C ATOM 266 CD1 PHE A 22 -2.604 0.707 5.185 1.00 0.00 C ATOM 267 CD2 PHE A 22 -3.317 2.213 6.891 1.00 0.00 C ATOM 268 CE1 PHE A 22 -1.286 0.930 5.536 1.00 0.00 C ATOM 269 CE2 PHE A 22 -2.001 2.440 7.246 1.00 0.00 C ATOM 270 CZ PHE A 22 -0.984 1.798 6.567 1.00 0.00 C ATOM 0 H PHE A 22 -4.965 -1.496 4.538 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.544 -0.186 7.131 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.143 1.076 4.388 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.673 1.936 5.820 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.834 0.028 4.377 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.109 2.718 7.425 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.493 0.426 5.004 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.768 3.119 8.053 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.045 1.974 6.842 1.00 0.00 H new ATOM 280 N THR A 23 -7.972 0.206 6.554 1.00 0.00 N ATOM 281 CA THR A 23 -9.412 0.157 6.332 1.00 0.00 C ATOM 282 C THR A 23 -9.820 1.059 5.172 1.00 0.00 C ATOM 283 O THR A 23 -10.602 0.661 4.308 1.00 0.00 O ATOM 284 CB THR A 23 -10.190 0.578 7.593 1.00 0.00 C ATOM 285 OG1 THR A 23 -9.609 -0.029 8.752 1.00 0.00 O ATOM 286 CG2 THR A 23 -11.654 0.178 7.483 1.00 0.00 C ATOM 0 H THR A 23 -7.694 0.671 7.418 1.00 0.00 H new ATOM 0 HA THR A 23 -9.660 -0.877 6.090 1.00 0.00 H new ATOM 0 HB THR A 23 -10.132 1.663 7.685 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.108 0.245 9.550 1.00 0.00 H new ATOM 0 HG21 THR A 23 -12.184 0.485 8.385 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.100 0.665 6.616 1.00 0.00 H new ATOM 0 HG23 THR A 23 -11.728 -0.904 7.369 1.00 0.00 H new ATOM 294 N HIS A 24 -9.284 2.276 5.158 1.00 0.00 N ATOM 295 CA HIS A 24 -9.592 3.234 4.102 1.00 0.00 C ATOM 296 C HIS A 24 -8.368 3.491 3.228 1.00 0.00 C ATOM 297 O HIS A 24 -7.242 3.552 3.721 1.00 0.00 O ATOM 298 CB HIS A 24 -10.086 4.549 4.707 1.00 0.00 C ATOM 299 CG HIS A 24 -11.060 5.280 3.835 1.00 0.00 C ATOM 300 ND1 HIS A 24 -10.706 6.356 3.048 1.00 0.00 N ATOM 301 CD2 HIS A 24 -12.383 5.083 3.627 1.00 0.00 C ATOM 302 CE1 HIS A 24 -11.770 6.790 2.396 1.00 0.00 C ATOM 303 NE2 HIS A 24 -12.800 6.034 2.729 1.00 0.00 N ATOM 0 H HIS A 24 -8.635 2.621 5.865 1.00 0.00 H new ATOM 0 HA HIS A 24 -10.379 2.810 3.479 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.555 4.343 5.669 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -9.229 5.194 4.902 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -12.996 4.320 4.083 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.793 7.622 1.708 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -13.751 6.139 2.376 1.00 0.00 H new ATOM 311 N LYS A 25 -8.597 3.639 1.928 1.00 0.00 N ATOM 312 CA LYS A 25 -7.515 3.889 0.983 1.00 0.00 C ATOM 313 C LYS A 25 -6.772 5.175 1.335 1.00 0.00 C ATOM 314 O LYS A 25 -5.596 5.335 1.007 1.00 0.00 O ATOM 315 CB LYS A 25 -8.064 3.979 -0.442 1.00 0.00 C ATOM 316 CG LYS A 25 -6.984 4.050 -1.507 1.00 0.00 C ATOM 317 CD LYS A 25 -7.578 4.234 -2.893 1.00 0.00 C ATOM 318 CE LYS A 25 -6.496 4.456 -3.939 1.00 0.00 C ATOM 319 NZ LYS A 25 -7.044 5.062 -5.184 1.00 0.00 N ATOM 0 H LYS A 25 -9.523 3.590 1.504 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.814 3.056 1.043 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.696 3.112 -0.634 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.700 4.861 -0.522 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.309 4.877 -1.287 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.388 3.137 -1.484 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.166 3.355 -3.157 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.260 5.084 -2.888 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.722 5.105 -3.529 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.020 3.505 -4.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.276 5.197 -5.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.764 4.431 -5.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.475 5.982 -4.962 1.00 0.00 H new ATOM 333 N THR A 26 -7.466 6.089 2.006 1.00 0.00 N ATOM 334 CA THR A 26 -6.873 7.360 2.402 1.00 0.00 C ATOM 335 C THR A 26 -5.861 7.167 3.526 1.00 0.00 C ATOM 336 O THR A 26 -4.803 7.796 3.536 1.00 0.00 O ATOM 337 CB THR A 26 -7.948 8.363 2.861 1.00 0.00 C ATOM 338 OG1 THR A 26 -7.481 9.703 2.672 1.00 0.00 O ATOM 339 CG2 THR A 26 -8.302 8.146 4.325 1.00 0.00 C ATOM 0 H THR A 26 -8.440 5.972 2.287 1.00 0.00 H new ATOM 0 HA THR A 26 -6.366 7.760 1.524 1.00 0.00 H new ATOM 0 HB THR A 26 -8.843 8.202 2.260 1.00 0.00 H new ATOM 0 HG1 THR A 26 -8.171 10.334 2.965 1.00 0.00 H new ATOM 0 HG21 THR A 26 -9.063 8.866 4.626 1.00 0.00 H new ATOM 0 HG22 THR A 26 -8.685 7.135 4.461 1.00 0.00 H new ATOM 0 HG23 THR A 26 -7.411 8.282 4.939 1.00 0.00 H new ATOM 347 N ASN A 27 -6.193 6.294 4.472 1.00 0.00 N ATOM 348 CA ASN A 27 -5.312 6.019 5.601 1.00 0.00 C ATOM 349 C ASN A 27 -4.003 5.393 5.130 1.00 0.00 C ATOM 350 O ASN A 27 -2.935 5.676 5.674 1.00 0.00 O ATOM 351 CB ASN A 27 -6.004 5.090 6.600 1.00 0.00 C ATOM 352 CG ASN A 27 -5.438 5.223 8.001 1.00 0.00 C ATOM 353 OD1 ASN A 27 -4.435 5.904 8.215 1.00 0.00 O ATOM 354 ND2 ASN A 27 -6.080 4.570 8.962 1.00 0.00 N ATOM 0 H ASN A 27 -7.065 5.765 4.479 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.085 6.966 6.092 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -7.071 5.312 6.620 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.899 4.058 6.265 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.746 4.621 9.924 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.908 4.017 8.738 1.00 0.00 H new ATOM 361 N LEU A 28 -4.093 4.541 4.114 1.00 0.00 N ATOM 362 CA LEU A 28 -2.916 3.875 3.568 1.00 0.00 C ATOM 363 C LEU A 28 -2.001 4.873 2.866 1.00 0.00 C ATOM 364 O LEU A 28 -0.801 4.926 3.135 1.00 0.00 O ATOM 365 CB LEU A 28 -3.336 2.776 2.590 1.00 0.00 C ATOM 366 CG LEU A 28 -2.259 2.299 1.614 1.00 0.00 C ATOM 367 CD1 LEU A 28 -1.217 1.459 2.337 1.00 0.00 C ATOM 368 CD2 LEU A 28 -2.886 1.509 0.474 1.00 0.00 C ATOM 0 H LEU A 28 -4.969 4.295 3.652 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.366 3.427 4.396 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.682 1.918 3.166 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.187 3.137 2.013 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.762 3.174 1.194 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.459 1.129 1.627 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.746 2.056 3.118 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.698 0.589 2.785 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.106 1.177 -0.211 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.408 0.641 0.877 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.594 2.142 -0.061 1.00 0.00 H new ATOM 380 N ILE A 29 -2.577 5.665 1.968 1.00 0.00 N ATOM 381 CA ILE A 29 -1.814 6.665 1.230 1.00 0.00 C ATOM 382 C ILE A 29 -1.051 7.584 2.178 1.00 0.00 C ATOM 383 O ILE A 29 0.113 7.908 1.941 1.00 0.00 O ATOM 384 CB ILE A 29 -2.727 7.518 0.330 1.00 0.00 C ATOM 385 CG1 ILE A 29 -3.442 6.633 -0.694 1.00 0.00 C ATOM 386 CG2 ILE A 29 -1.918 8.600 -0.371 1.00 0.00 C ATOM 387 CD1 ILE A 29 -4.624 7.308 -1.354 1.00 0.00 C ATOM 0 H ILE A 29 -3.569 5.634 1.734 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.105 6.123 0.604 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.479 8.000 0.954 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.730 6.332 -1.462 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.782 5.723 -0.201 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.577 9.195 -1.004 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.451 9.245 0.373 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.146 8.137 -0.986 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.082 6.623 -2.067 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.356 7.585 -0.595 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.287 8.203 -1.876 1.00 0.00 H new ATOM 399 N ILE A 30 -1.714 7.998 3.253 1.00 0.00 N ATOM 400 CA ILE A 30 -1.097 8.877 4.238 1.00 0.00 C ATOM 401 C ILE A 30 0.082 8.194 4.922 1.00 0.00 C ATOM 402 O ILE A 30 1.060 8.844 5.294 1.00 0.00 O ATOM 403 CB ILE A 30 -2.110 9.321 5.309 1.00 0.00 C ATOM 404 CG1 ILE A 30 -3.304 10.020 4.655 1.00 0.00 C ATOM 405 CG2 ILE A 30 -1.442 10.239 6.323 1.00 0.00 C ATOM 406 CD1 ILE A 30 -4.578 9.927 5.465 1.00 0.00 C ATOM 0 H ILE A 30 -2.678 7.739 3.463 1.00 0.00 H new ATOM 0 HA ILE A 30 -0.742 9.755 3.699 1.00 0.00 H new ATOM 0 HB ILE A 30 -2.473 8.437 5.833 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -3.059 11.070 4.499 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.476 9.583 3.671 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -2.171 10.544 7.073 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -0.622 9.710 6.808 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -1.054 11.121 5.814 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -5.381 10.444 4.940 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -4.848 8.880 5.599 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -4.424 10.390 6.440 1.00 0.00 H new ATOM 418 N HIS A 31 -0.016 6.878 5.085 1.00 0.00 N ATOM 419 CA HIS A 31 1.044 6.105 5.723 1.00 0.00 C ATOM 420 C HIS A 31 2.255 5.982 4.803 1.00 0.00 C ATOM 421 O HIS A 31 3.379 6.291 5.197 1.00 0.00 O ATOM 422 CB HIS A 31 0.534 4.715 6.101 1.00 0.00 C ATOM 423 CG HIS A 31 1.610 3.674 6.151 1.00 0.00 C ATOM 424 ND1 HIS A 31 2.158 3.215 7.330 1.00 0.00 N ATOM 425 CD2 HIS A 31 2.238 3.002 5.158 1.00 0.00 C ATOM 426 CE1 HIS A 31 3.078 2.306 7.059 1.00 0.00 C ATOM 427 NE2 HIS A 31 3.146 2.158 5.749 1.00 0.00 N ATOM 0 H HIS A 31 -0.818 6.325 4.784 1.00 0.00 H new ATOM 0 HA HIS A 31 1.348 6.631 6.628 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.046 4.768 7.074 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.224 4.407 5.381 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.059 3.109 4.098 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.674 1.774 7.786 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.771 1.521 5.256 1.00 0.00 H new ATOM 435 N GLN A 32 2.017 5.528 3.577 1.00 0.00 N ATOM 436 CA GLN A 32 3.089 5.363 2.602 1.00 0.00 C ATOM 437 C GLN A 32 4.046 6.551 2.638 1.00 0.00 C ATOM 438 O GLN A 32 5.207 6.439 2.246 1.00 0.00 O ATOM 439 CB GLN A 32 2.509 5.203 1.196 1.00 0.00 C ATOM 440 CG GLN A 32 1.901 3.833 0.941 1.00 0.00 C ATOM 441 CD GLN A 32 1.343 3.695 -0.462 1.00 0.00 C ATOM 442 OE1 GLN A 32 0.723 4.618 -0.990 1.00 0.00 O ATOM 443 NE2 GLN A 32 1.561 2.537 -1.074 1.00 0.00 N ATOM 0 H GLN A 32 1.092 5.268 3.235 1.00 0.00 H new ATOM 0 HA GLN A 32 3.646 4.463 2.862 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.746 5.965 1.038 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.296 5.384 0.464 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.659 3.067 1.103 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.105 3.652 1.664 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.080 1.799 -0.599 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.209 2.386 -2.019 1.00 0.00 H new ATOM 452 N LYS A 33 3.550 7.689 3.111 1.00 0.00 N ATOM 453 CA LYS A 33 4.359 8.899 3.200 1.00 0.00 C ATOM 454 C LYS A 33 5.699 8.609 3.869 1.00 0.00 C ATOM 455 O LYS A 33 6.736 9.127 3.453 1.00 0.00 O ATOM 456 CB LYS A 33 3.611 9.981 3.981 1.00 0.00 C ATOM 457 CG LYS A 33 2.309 10.412 3.329 1.00 0.00 C ATOM 458 CD LYS A 33 2.523 11.569 2.367 1.00 0.00 C ATOM 459 CE LYS A 33 1.211 12.256 2.020 1.00 0.00 C ATOM 460 NZ LYS A 33 1.339 13.119 0.813 1.00 0.00 N ATOM 0 H LYS A 33 2.590 7.799 3.439 1.00 0.00 H new ATOM 0 HA LYS A 33 4.548 9.255 2.187 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.400 9.612 4.985 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.258 10.851 4.090 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.872 9.569 2.794 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.595 10.705 4.099 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.207 12.292 2.812 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.995 11.203 1.455 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.441 11.503 1.848 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.883 12.861 2.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.424 13.569 0.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.055 13.853 0.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.627 12.538 -0.000 1.00 0.00 H new ATOM 474 N ILE A 34 5.670 7.777 4.905 1.00 0.00 N ATOM 475 CA ILE A 34 6.883 7.417 5.628 1.00 0.00 C ATOM 476 C ILE A 34 7.891 6.736 4.708 1.00 0.00 C ATOM 477 O ILE A 34 9.099 6.797 4.939 1.00 0.00 O ATOM 478 CB ILE A 34 6.575 6.483 6.814 1.00 0.00 C ATOM 479 CG1 ILE A 34 6.141 5.107 6.308 1.00 0.00 C ATOM 480 CG2 ILE A 34 5.500 7.091 7.702 1.00 0.00 C ATOM 481 CD1 ILE A 34 6.086 4.053 7.392 1.00 0.00 C ATOM 0 H ILE A 34 4.820 7.340 5.262 1.00 0.00 H new ATOM 0 HA ILE A 34 7.311 8.345 6.008 1.00 0.00 H new ATOM 0 HB ILE A 34 7.482 6.361 7.407 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.158 5.193 5.846 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.831 4.781 5.530 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.294 6.419 8.535 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.846 8.051 8.086 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.589 7.239 7.121 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.771 3.103 6.960 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.074 3.939 7.839 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.374 4.357 8.159 1.00 0.00 H new ATOM 493 N HIS A 35 7.386 6.089 3.662 1.00 0.00 N ATOM 494 CA HIS A 35 8.242 5.399 2.704 1.00 0.00 C ATOM 495 C HIS A 35 8.871 6.387 1.727 1.00 0.00 C ATOM 496 O HIS A 35 10.010 6.210 1.295 1.00 0.00 O ATOM 497 CB HIS A 35 7.441 4.346 1.939 1.00 0.00 C ATOM 498 CG HIS A 35 7.055 3.163 2.773 1.00 0.00 C ATOM 499 ND1 HIS A 35 7.943 2.498 3.592 1.00 0.00 N ATOM 500 CD2 HIS A 35 5.868 2.528 2.913 1.00 0.00 C ATOM 501 CE1 HIS A 35 7.319 1.504 4.198 1.00 0.00 C ATOM 502 NE2 HIS A 35 6.058 1.500 3.804 1.00 0.00 N ATOM 0 H HIS A 35 6.389 6.028 3.457 1.00 0.00 H new ATOM 0 HA HIS A 35 9.041 4.905 3.257 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.538 4.808 1.539 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.028 4.003 1.087 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.943 2.782 2.416 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.764 0.812 4.897 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.342 0.841 4.111 1.00 0.00 H new