USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 178 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 160:sc= 0.214 USER MOD Set 1.2: A 18 CYS SG : rot -100:sc= -0.564 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -3.17 K(o=-6,f=-8) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -2.47! K(o=-6!,f=-9.7) USER MOD Set 2.1: A 13 HIS : no HD1:sc= -2.41 X(o=-2.4,f=-2.3) USER MOD Set 2.2: A 25 LYS NZ :NH3+ 155:sc= 0 (180deg=-0.378) USER MOD Single : A 14 GLN : amide:sc= -0.319 X(o=-0.32,f=-0.31) USER MOD Single : A 16 HIS : no HE2:sc= 0.505 K(o=0.5,f=-4.5!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -2.06 X(o=-2.1,f=-1.9) USER MOD Single : A 29 ASN : amide:sc= -0.0437 K(o=-0.044,f=-0.72) USER MOD Single : A 30 GLN : amide:sc= -0.574 K(o=-0.57,f=-4.6!) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD ----------------------------------------------------------------- ATOM 135 N HIS A 13 -8.654 -0.253 -1.815 1.00 0.00 N ATOM 136 CA HIS A 13 -7.707 0.856 -1.779 1.00 0.00 C ATOM 137 C HIS A 13 -6.344 0.389 -1.277 1.00 0.00 C ATOM 138 O HIS A 13 -6.023 0.536 -0.098 1.00 0.00 O ATOM 139 CB HIS A 13 -8.236 1.977 -0.884 1.00 0.00 C ATOM 140 CG HIS A 13 -9.724 2.139 -0.944 1.00 0.00 C ATOM 141 ND1 HIS A 13 -10.370 2.789 -1.974 1.00 0.00 N ATOM 142 CD2 HIS A 13 -10.694 1.729 -0.093 1.00 0.00 C ATOM 143 CE1 HIS A 13 -11.673 2.773 -1.753 1.00 0.00 C ATOM 144 NE2 HIS A 13 -11.896 2.136 -0.618 1.00 0.00 N ATOM 0 HA HIS A 13 -7.591 1.236 -2.794 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -7.942 1.778 0.146 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -7.764 2.916 -1.174 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -10.549 1.183 0.828 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -12.427 3.207 -2.392 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -12.812 1.973 -0.199 1.00 0.00 H new ATOM 152 N GLN A 14 -5.547 -0.173 -2.180 1.00 0.00 N ATOM 153 CA GLN A 14 -4.220 -0.662 -1.828 1.00 0.00 C ATOM 154 C GLN A 14 -3.149 0.365 -2.183 1.00 0.00 C ATOM 155 O GLN A 14 -3.206 0.996 -3.239 1.00 0.00 O ATOM 156 CB GLN A 14 -3.933 -1.983 -2.544 1.00 0.00 C ATOM 157 CG GLN A 14 -2.754 -2.747 -1.962 1.00 0.00 C ATOM 158 CD GLN A 14 -2.207 -3.790 -2.916 1.00 0.00 C ATOM 159 OE1 GLN A 14 -2.935 -4.329 -3.749 1.00 0.00 O ATOM 160 NE2 GLN A 14 -0.916 -4.080 -2.800 1.00 0.00 N ATOM 0 H GLN A 14 -5.797 -0.301 -3.160 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.196 -0.828 -0.751 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.822 -2.612 -2.498 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.740 -1.781 -3.598 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.962 -2.044 -1.705 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.062 -3.233 -1.036 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.349 -3.609 -2.095 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.492 -4.774 -3.416 1.00 0.00 H new ATOM 169 N CYS A 15 -2.174 0.527 -1.295 1.00 0.00 N ATOM 170 CA CYS A 15 -1.091 1.478 -1.514 1.00 0.00 C ATOM 171 C CYS A 15 -0.124 0.965 -2.577 1.00 0.00 C ATOM 172 O CYS A 15 -0.077 -0.231 -2.864 1.00 0.00 O ATOM 173 CB CYS A 15 -0.339 1.736 -0.207 1.00 0.00 C ATOM 174 SG CYS A 15 0.821 3.139 -0.280 1.00 0.00 S ATOM 0 H CYS A 15 -2.112 0.012 -0.417 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.527 2.413 -1.865 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.064 1.919 0.587 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.213 0.836 0.066 1.00 0.00 H new ATOM 0 HG CYS A 15 1.084 3.547 0.926 1.00 0.00 H new ATOM 179 N HIS A 16 0.647 1.879 -3.158 1.00 0.00 N ATOM 180 CA HIS A 16 1.615 1.520 -4.189 1.00 0.00 C ATOM 181 C HIS A 16 3.042 1.708 -3.684 1.00 0.00 C ATOM 182 O HIS A 16 3.983 1.134 -4.229 1.00 0.00 O ATOM 183 CB HIS A 16 1.390 2.363 -5.444 1.00 0.00 C ATOM 184 CG HIS A 16 2.053 1.806 -6.666 1.00 0.00 C ATOM 185 ND1 HIS A 16 3.390 1.472 -6.711 1.00 0.00 N ATOM 186 CD2 HIS A 16 1.555 1.522 -7.892 1.00 0.00 C ATOM 187 CE1 HIS A 16 3.686 1.009 -7.913 1.00 0.00 C ATOM 188 NE2 HIS A 16 2.589 1.029 -8.648 1.00 0.00 N ATOM 0 H HIS A 16 0.620 2.873 -2.933 1.00 0.00 H new ATOM 0 HA HIS A 16 1.472 0.468 -4.436 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.319 2.447 -5.628 1.00 0.00 H new ATOM 0 HB3 HIS A 16 1.763 3.372 -5.266 1.00 0.00 H new ATOM 0 HD1 HIS A 16 4.048 1.567 -5.937 1.00 0.00 H new ATOM 0 HD2 HIS A 16 0.534 1.658 -8.215 1.00 0.00 H new ATOM 0 HE1 HIS A 16 4.659 0.672 -8.239 1.00 0.00 H new ATOM 196 N GLU A 17 3.193 2.516 -2.639 1.00 0.00 N ATOM 197 CA GLU A 17 4.506 2.780 -2.062 1.00 0.00 C ATOM 198 C GLU A 17 5.008 1.572 -1.276 1.00 0.00 C ATOM 199 O GLU A 17 6.206 1.286 -1.253 1.00 0.00 O ATOM 200 CB GLU A 17 4.450 4.008 -1.151 1.00 0.00 C ATOM 201 CG GLU A 17 3.732 5.194 -1.771 1.00 0.00 C ATOM 202 CD GLU A 17 4.407 5.689 -3.035 1.00 0.00 C ATOM 203 OE1 GLU A 17 4.209 5.064 -4.098 1.00 0.00 O ATOM 204 OE2 GLU A 17 5.134 6.702 -2.962 1.00 0.00 O ATOM 0 H GLU A 17 2.423 2.999 -2.175 1.00 0.00 H new ATOM 0 HA GLU A 17 5.201 2.974 -2.879 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.950 3.737 -0.221 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.466 4.304 -0.892 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.704 4.913 -1.999 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.687 6.006 -1.046 1.00 0.00 H new ATOM 211 N CYS A 18 4.084 0.866 -0.634 1.00 0.00 N ATOM 212 CA CYS A 18 4.431 -0.311 0.154 1.00 0.00 C ATOM 213 C CYS A 18 3.524 -1.487 -0.196 1.00 0.00 C ATOM 214 O CYS A 18 3.976 -2.627 -0.290 1.00 0.00 O ATOM 215 CB CYS A 18 4.325 0.001 1.648 1.00 0.00 C ATOM 216 SG CYS A 18 2.697 0.637 2.162 1.00 0.00 S ATOM 0 H CYS A 18 3.089 1.088 -0.644 1.00 0.00 H new ATOM 0 HA CYS A 18 5.459 -0.585 -0.082 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.544 -0.905 2.214 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.088 0.733 1.910 1.00 0.00 H new ATOM 0 HG CYS A 18 2.752 1.931 2.275 1.00 0.00 H new ATOM 221 N GLY A 19 2.240 -1.200 -0.390 1.00 0.00 N ATOM 222 CA GLY A 19 1.289 -2.243 -0.728 1.00 0.00 C ATOM 223 C GLY A 19 0.466 -2.687 0.465 1.00 0.00 C ATOM 224 O GLY A 19 0.458 -3.866 0.818 1.00 0.00 O ATOM 0 H GLY A 19 1.842 -0.264 -0.319 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.622 -1.882 -1.511 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.825 -3.101 -1.135 1.00 0.00 H new ATOM 228 N ARG A 20 -0.226 -1.740 1.089 1.00 0.00 N ATOM 229 CA ARG A 20 -1.054 -2.039 2.252 1.00 0.00 C ATOM 230 C ARG A 20 -2.529 -2.102 1.868 1.00 0.00 C ATOM 231 O ARG A 20 -2.978 -1.390 0.970 1.00 0.00 O ATOM 232 CB ARG A 20 -0.844 -0.984 3.339 1.00 0.00 C ATOM 233 CG ARG A 20 0.355 -1.260 4.233 1.00 0.00 C ATOM 234 CD ARG A 20 0.259 -0.497 5.545 1.00 0.00 C ATOM 235 NE ARG A 20 1.576 -0.204 6.104 1.00 0.00 N ATOM 236 CZ ARG A 20 1.773 0.169 7.364 1.00 0.00 C ATOM 237 NH1 ARG A 20 0.743 0.293 8.191 1.00 0.00 N ATOM 238 NH2 ARG A 20 3.001 0.418 7.800 1.00 0.00 N ATOM 0 H ARG A 20 -0.230 -0.759 0.809 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.755 -3.013 2.638 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.718 -0.009 2.868 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.741 -0.927 3.956 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.420 -2.329 4.436 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.271 -0.978 3.713 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -0.282 0.435 5.384 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.318 -1.080 6.263 1.00 0.00 H new ATOM 0 HE ARG A 20 2.389 -0.290 5.494 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.203 0.102 7.860 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.897 0.579 9.158 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.796 0.323 7.168 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.150 0.704 8.768 1.00 0.00 H new ATOM 252 N GLY A 21 -3.278 -2.960 2.553 1.00 0.00 N ATOM 253 CA GLY A 21 -4.695 -3.100 2.269 1.00 0.00 C ATOM 254 C GLY A 21 -5.563 -2.366 3.271 1.00 0.00 C ATOM 255 O GLY A 21 -5.596 -2.718 4.450 1.00 0.00 O ATOM 0 H GLY A 21 -2.929 -3.561 3.300 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.901 -2.721 1.268 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.960 -4.157 2.270 1.00 0.00 H new ATOM 259 N PHE A 22 -6.267 -1.341 2.802 1.00 0.00 N ATOM 260 CA PHE A 22 -7.138 -0.552 3.666 1.00 0.00 C ATOM 261 C PHE A 22 -8.599 -0.714 3.259 1.00 0.00 C ATOM 262 O PHE A 22 -8.934 -0.676 2.074 1.00 0.00 O ATOM 263 CB PHE A 22 -6.742 0.925 3.613 1.00 0.00 C ATOM 264 CG PHE A 22 -5.352 1.192 4.117 1.00 0.00 C ATOM 265 CD1 PHE A 22 -5.116 1.383 5.468 1.00 0.00 C ATOM 266 CD2 PHE A 22 -4.283 1.252 3.238 1.00 0.00 C ATOM 267 CE1 PHE A 22 -3.838 1.628 5.935 1.00 0.00 C ATOM 268 CE2 PHE A 22 -3.003 1.496 3.699 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.780 1.686 5.049 1.00 0.00 C ATOM 0 H PHE A 22 -6.251 -1.037 1.828 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.022 -0.915 4.687 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.821 1.277 2.585 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.452 1.504 4.204 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.940 1.340 6.165 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.452 1.107 2.181 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.667 1.774 6.991 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.177 1.538 3.004 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.781 1.879 5.411 1.00 0.00 H new ATOM 279 N THR A 23 -9.467 -0.895 4.250 1.00 0.00 N ATOM 280 CA THR A 23 -10.892 -1.065 3.996 1.00 0.00 C ATOM 281 C THR A 23 -11.532 0.247 3.557 1.00 0.00 C ATOM 282 O THR A 23 -12.246 0.297 2.555 1.00 0.00 O ATOM 283 CB THR A 23 -11.627 -1.589 5.244 1.00 0.00 C ATOM 284 OG1 THR A 23 -11.099 -2.865 5.623 1.00 0.00 O ATOM 285 CG2 THR A 23 -13.120 -1.709 4.983 1.00 0.00 C ATOM 0 H THR A 23 -9.208 -0.928 5.236 1.00 0.00 H new ATOM 0 HA THR A 23 -10.985 -1.798 3.195 1.00 0.00 H new ATOM 0 HB THR A 23 -11.473 -0.877 6.055 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.570 -3.191 6.418 1.00 0.00 H new ATOM 0 HG21 THR A 23 -13.617 -2.081 5.879 1.00 0.00 H new ATOM 0 HG22 THR A 23 -13.524 -0.730 4.724 1.00 0.00 H new ATOM 0 HG23 THR A 23 -13.291 -2.402 4.159 1.00 0.00 H new ATOM 293 N LEU A 24 -11.272 1.308 4.312 1.00 0.00 N ATOM 294 CA LEU A 24 -11.823 2.623 4.001 1.00 0.00 C ATOM 295 C LEU A 24 -10.852 3.431 3.146 1.00 0.00 C ATOM 296 O LEU A 24 -9.651 3.464 3.414 1.00 0.00 O ATOM 297 CB LEU A 24 -12.141 3.383 5.289 1.00 0.00 C ATOM 298 CG LEU A 24 -13.207 2.760 6.191 1.00 0.00 C ATOM 299 CD1 LEU A 24 -13.254 3.473 7.533 1.00 0.00 C ATOM 300 CD2 LEU A 24 -14.569 2.802 5.514 1.00 0.00 C ATOM 0 H LEU A 24 -10.683 1.284 5.144 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.744 2.479 3.436 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.221 3.484 5.864 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -12.462 4.390 5.023 1.00 0.00 H new ATOM 0 HG LEU A 24 -12.943 1.717 6.367 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -14.018 3.016 8.161 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.284 3.390 8.023 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.493 4.525 7.378 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -15.315 2.354 6.170 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -14.841 3.837 5.308 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -14.528 2.244 4.578 1.00 0.00 H new ATOM 312 N LYS A 25 -11.381 4.084 2.117 1.00 0.00 N ATOM 313 CA LYS A 25 -10.563 4.897 1.224 1.00 0.00 C ATOM 314 C LYS A 25 -9.733 5.905 2.012 1.00 0.00 C ATOM 315 O LYS A 25 -8.554 6.111 1.727 1.00 0.00 O ATOM 316 CB LYS A 25 -11.448 5.629 0.213 1.00 0.00 C ATOM 317 CG LYS A 25 -10.713 6.699 -0.576 1.00 0.00 C ATOM 318 CD LYS A 25 -10.081 6.128 -1.835 1.00 0.00 C ATOM 319 CE LYS A 25 -8.655 5.665 -1.581 1.00 0.00 C ATOM 320 NZ LYS A 25 -8.024 5.110 -2.811 1.00 0.00 N ATOM 0 H LYS A 25 -12.373 4.066 1.880 1.00 0.00 H new ATOM 0 HA LYS A 25 -9.884 4.233 0.690 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -11.869 4.902 -0.482 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -12.284 6.088 0.740 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.407 7.495 -0.845 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.941 7.147 0.049 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.678 5.290 -2.196 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.085 6.884 -2.621 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.061 6.502 -1.215 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.654 4.906 -0.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.990 5.199 -2.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.279 4.107 -2.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.362 5.636 -3.642 1.00 0.00 H new ATOM 334 N SER A 26 -10.357 6.529 3.006 1.00 0.00 N ATOM 335 CA SER A 26 -9.676 7.517 3.835 1.00 0.00 C ATOM 336 C SER A 26 -8.432 6.918 4.484 1.00 0.00 C ATOM 337 O SER A 26 -7.339 7.477 4.391 1.00 0.00 O ATOM 338 CB SER A 26 -10.622 8.049 4.913 1.00 0.00 C ATOM 339 OG SER A 26 -10.075 9.187 5.556 1.00 0.00 O ATOM 0 H SER A 26 -11.332 6.368 3.257 1.00 0.00 H new ATOM 0 HA SER A 26 -9.368 8.342 3.193 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.581 8.307 4.464 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.814 7.269 5.649 1.00 0.00 H new ATOM 0 HG SER A 26 -10.700 9.509 6.239 1.00 0.00 H new ATOM 345 N HIS A 27 -8.607 5.776 5.141 1.00 0.00 N ATOM 346 CA HIS A 27 -7.499 5.100 5.806 1.00 0.00 C ATOM 347 C HIS A 27 -6.229 5.181 4.964 1.00 0.00 C ATOM 348 O HIS A 27 -5.243 5.799 5.366 1.00 0.00 O ATOM 349 CB HIS A 27 -7.854 3.637 6.074 1.00 0.00 C ATOM 350 CG HIS A 27 -8.638 3.432 7.334 1.00 0.00 C ATOM 351 ND1 HIS A 27 -9.573 2.431 7.485 1.00 0.00 N ATOM 352 CD2 HIS A 27 -8.620 4.107 8.507 1.00 0.00 C ATOM 353 CE1 HIS A 27 -10.098 2.499 8.695 1.00 0.00 C ATOM 354 NE2 HIS A 27 -9.536 3.508 9.336 1.00 0.00 N ATOM 0 H HIS A 27 -9.505 5.300 5.227 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.317 5.602 6.756 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.428 3.251 5.232 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.935 3.053 6.128 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.000 4.959 8.746 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.857 1.842 9.093 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.748 3.795 10.291 1.00 0.00 H new ATOM 362 N LEU A 28 -6.259 4.551 3.794 1.00 0.00 N ATOM 363 CA LEU A 28 -5.111 4.551 2.895 1.00 0.00 C ATOM 364 C LEU A 28 -4.614 5.972 2.646 1.00 0.00 C ATOM 365 O LEU A 28 -3.435 6.270 2.832 1.00 0.00 O ATOM 366 CB LEU A 28 -5.477 3.887 1.567 1.00 0.00 C ATOM 367 CG LEU A 28 -4.460 4.041 0.436 1.00 0.00 C ATOM 368 CD1 LEU A 28 -3.204 3.238 0.735 1.00 0.00 C ATOM 369 CD2 LEU A 28 -5.068 3.610 -0.891 1.00 0.00 C ATOM 0 H LEU A 28 -7.066 4.034 3.446 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.310 3.983 3.369 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.632 2.823 1.747 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.430 4.296 1.230 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.185 5.093 0.362 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.492 3.360 -0.081 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.757 3.594 1.663 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.462 2.184 0.837 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.330 3.726 -1.684 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.373 2.565 -0.829 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.938 4.229 -1.111 1.00 0.00 H new ATOM 381 N ASN A 29 -5.523 6.846 2.226 1.00 0.00 N ATOM 382 CA ASN A 29 -5.178 8.236 1.952 1.00 0.00 C ATOM 383 C ASN A 29 -4.239 8.783 3.022 1.00 0.00 C ATOM 384 O ASN A 29 -3.116 9.191 2.726 1.00 0.00 O ATOM 385 CB ASN A 29 -6.444 9.093 1.882 1.00 0.00 C ATOM 386 CG ASN A 29 -6.219 10.396 1.139 1.00 0.00 C ATOM 387 OD1 ASN A 29 -5.534 10.430 0.117 1.00 0.00 O ATOM 388 ND2 ASN A 29 -6.797 11.476 1.652 1.00 0.00 N ATOM 0 H ASN A 29 -6.504 6.616 2.068 1.00 0.00 H new ATOM 0 HA ASN A 29 -4.667 8.275 0.990 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.235 8.528 1.389 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -6.790 9.309 2.893 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.682 12.381 1.196 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.356 11.400 2.502 1.00 0.00 H new ATOM 395 N GLN A 30 -4.706 8.789 4.266 1.00 0.00 N ATOM 396 CA GLN A 30 -3.908 9.286 5.380 1.00 0.00 C ATOM 397 C GLN A 30 -2.613 8.492 5.519 1.00 0.00 C ATOM 398 O GLN A 30 -1.567 9.045 5.863 1.00 0.00 O ATOM 399 CB GLN A 30 -4.707 9.212 6.682 1.00 0.00 C ATOM 400 CG GLN A 30 -5.962 10.069 6.675 1.00 0.00 C ATOM 401 CD GLN A 30 -5.708 11.480 7.169 1.00 0.00 C ATOM 402 OE1 GLN A 30 -4.624 12.031 6.976 1.00 0.00 O ATOM 403 NE2 GLN A 30 -6.709 12.072 7.810 1.00 0.00 N ATOM 0 H GLN A 30 -5.634 8.455 4.528 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.655 10.327 5.176 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.986 8.175 6.869 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -4.069 9.524 7.509 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.364 10.109 5.663 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.721 9.600 7.301 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.590 11.577 7.947 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.597 13.022 8.165 1.00 0.00 H new ATOM 412 N HIS A 31 -2.689 7.193 5.249 1.00 0.00 N ATOM 413 CA HIS A 31 -1.522 6.323 5.344 1.00 0.00 C ATOM 414 C HIS A 31 -0.431 6.771 4.377 1.00 0.00 C ATOM 415 O HIS A 31 0.724 6.942 4.767 1.00 0.00 O ATOM 416 CB HIS A 31 -1.916 4.874 5.052 1.00 0.00 C ATOM 417 CG HIS A 31 -0.814 4.067 4.437 1.00 0.00 C ATOM 418 ND1 HIS A 31 0.142 3.408 5.181 1.00 0.00 N ATOM 419 CD2 HIS A 31 -0.521 3.813 3.140 1.00 0.00 C ATOM 420 CE1 HIS A 31 0.976 2.785 4.368 1.00 0.00 C ATOM 421 NE2 HIS A 31 0.596 3.014 3.124 1.00 0.00 N ATOM 0 H HIS A 31 -3.546 6.720 4.963 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.131 6.388 6.360 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.230 4.397 5.980 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.777 4.868 4.383 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.197 3.403 6.200 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.064 4.172 2.278 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.825 2.189 4.669 1.00 0.00 H new ATOM 429 N GLN A 32 -0.805 6.957 3.115 1.00 0.00 N ATOM 430 CA GLN A 32 0.144 7.384 2.093 1.00 0.00 C ATOM 431 C GLN A 32 1.065 8.475 2.627 1.00 0.00 C ATOM 432 O GLN A 32 2.190 8.638 2.152 1.00 0.00 O ATOM 433 CB GLN A 32 -0.601 7.889 0.856 1.00 0.00 C ATOM 434 CG GLN A 32 -1.041 6.779 -0.085 1.00 0.00 C ATOM 435 CD GLN A 32 -1.859 7.293 -1.253 1.00 0.00 C ATOM 436 OE1 GLN A 32 -2.575 8.288 -1.134 1.00 0.00 O ATOM 437 NE2 GLN A 32 -1.757 6.617 -2.391 1.00 0.00 N ATOM 0 H GLN A 32 -1.757 6.819 2.776 1.00 0.00 H new ATOM 0 HA GLN A 32 0.753 6.524 1.816 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.478 8.452 1.175 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.042 8.581 0.312 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.161 6.259 -0.464 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.628 6.048 0.471 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.152 5.798 -2.445 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.284 6.917 -3.211 1.00 0.00 H new ATOM 446 N ARG A 33 0.582 9.220 3.616 1.00 0.00 N ATOM 447 CA ARG A 33 1.363 10.296 4.213 1.00 0.00 C ATOM 448 C ARG A 33 2.714 9.783 4.700 1.00 0.00 C ATOM 449 O ARG A 33 3.746 10.420 4.484 1.00 0.00 O ATOM 450 CB ARG A 33 0.595 10.926 5.377 1.00 0.00 C ATOM 451 CG ARG A 33 -0.714 11.578 4.962 1.00 0.00 C ATOM 452 CD ARG A 33 -1.377 12.290 6.130 1.00 0.00 C ATOM 453 NE ARG A 33 -1.913 11.350 7.111 1.00 0.00 N ATOM 454 CZ ARG A 33 -2.099 11.650 8.392 1.00 0.00 C ATOM 455 NH1 ARG A 33 -1.794 12.859 8.844 1.00 0.00 N ATOM 456 NH2 ARG A 33 -2.591 10.741 9.223 1.00 0.00 N ATOM 0 H ARG A 33 -0.346 9.098 4.021 1.00 0.00 H new ATOM 0 HA ARG A 33 1.536 11.053 3.448 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.388 10.158 6.123 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.227 11.673 5.856 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.528 12.291 4.158 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.390 10.820 4.566 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.652 12.945 6.614 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.182 12.924 5.758 1.00 0.00 H new ATOM 0 HE ARG A 33 -2.158 10.412 6.795 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.416 13.561 8.208 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.938 13.087 9.828 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.827 9.810 8.879 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.733 10.973 10.206 1.00 0.00 H new ATOM 470 N ILE A 34 2.701 8.629 5.358 1.00 0.00 N ATOM 471 CA ILE A 34 3.925 8.030 5.875 1.00 0.00 C ATOM 472 C ILE A 34 5.007 7.977 4.801 1.00 0.00 C ATOM 473 O ILE A 34 6.195 7.877 5.107 1.00 0.00 O ATOM 474 CB ILE A 34 3.675 6.606 6.406 1.00 0.00 C ATOM 475 CG1 ILE A 34 3.530 5.622 5.244 1.00 0.00 C ATOM 476 CG2 ILE A 34 2.435 6.580 7.287 1.00 0.00 C ATOM 477 CD1 ILE A 34 3.504 4.174 5.678 1.00 0.00 C ATOM 0 H ILE A 34 1.856 8.090 5.546 1.00 0.00 H new ATOM 0 HA ILE A 34 4.262 8.661 6.697 1.00 0.00 H new ATOM 0 HB ILE A 34 4.532 6.303 7.008 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.612 5.847 4.701 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.356 5.770 4.548 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.271 5.567 7.655 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.575 7.255 8.132 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.570 6.900 6.707 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.399 3.534 4.802 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.433 3.932 6.195 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.661 4.011 6.350 1.00 0.00 H new ATOM 489 N HIS A 35 4.587 8.047 3.542 1.00 0.00 N ATOM 490 CA HIS A 35 5.520 8.009 2.422 1.00 0.00 C ATOM 491 C HIS A 35 5.816 9.417 1.913 1.00 0.00 C ATOM 492 O HIS A 35 6.866 9.668 1.322 1.00 0.00 O ATOM 493 CB HIS A 35 4.954 7.153 1.288 1.00 0.00 C ATOM 494 CG HIS A 35 4.533 5.784 1.724 1.00 0.00 C ATOM 495 ND1 HIS A 35 5.398 4.879 2.302 1.00 0.00 N ATOM 496 CD2 HIS A 35 3.329 5.167 1.665 1.00 0.00 C ATOM 497 CE1 HIS A 35 4.745 3.764 2.579 1.00 0.00 C ATOM 498 NE2 HIS A 35 3.488 3.913 2.202 1.00 0.00 N ATOM 0 H HIS A 35 3.607 8.130 3.272 1.00 0.00 H new ATOM 0 HA HIS A 35 6.452 7.565 2.772 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.097 7.665 0.850 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.705 7.061 0.504 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.387 5.044 2.487 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.414 5.583 1.269 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.167 2.881 3.036 1.00 0.00 H new