USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 177 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 12 CYS SG : rot -171:sc= 0.188 USER MOD Set 1.2: A 15 CYS SG : rot -96:sc= -0.708 USER MOD Set 1.3: A 28 HIS : no HE2:sc= -0.779 K(o=-1.2,f=-3.4) USER MOD Set 1.4: A 33 HIS : no HE2:sc= 0.107 K(o=-1.2,f=-5.1) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 160:sc= -1.03 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0791) USER MOD Single : A 24 HIS :FLIP no HD1:sc= -0.133 F(o=-0.87,f=-0.13) USER MOD Single : A 26 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0933) USER MOD ----------------------------------------------------------------- ATOM 123 N ALA A 11 5.839 -2.702 1.860 1.00 0.00 N ATOM 124 CA ALA A 11 4.637 -2.497 1.061 1.00 0.00 C ATOM 125 C ALA A 11 3.392 -2.950 1.816 1.00 0.00 C ATOM 126 O ALA A 11 3.477 -3.734 2.761 1.00 0.00 O ATOM 127 CB ALA A 11 4.752 -3.237 -0.264 1.00 0.00 C ATOM 0 HA ALA A 11 4.540 -1.430 0.862 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.848 -3.075 -0.851 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.614 -2.863 -0.816 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.876 -4.303 -0.076 1.00 0.00 H new ATOM 133 N CYS A 12 2.235 -2.452 1.392 1.00 0.00 N ATOM 134 CA CYS A 12 0.971 -2.804 2.029 1.00 0.00 C ATOM 135 C CYS A 12 0.661 -4.286 1.839 1.00 0.00 C ATOM 136 O CYS A 12 0.783 -4.820 0.736 1.00 0.00 O ATOM 137 CB CYS A 12 -0.166 -1.956 1.455 1.00 0.00 C ATOM 138 SG CYS A 12 -1.826 -2.481 1.989 1.00 0.00 S ATOM 0 H CYS A 12 2.147 -1.803 0.610 1.00 0.00 H new ATOM 0 HA CYS A 12 1.062 -2.604 3.097 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.013 -0.917 1.747 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.118 -1.991 0.367 1.00 0.00 H new ATOM 0 HG CYS A 12 -2.725 -1.825 1.317 1.00 0.00 H new ATOM 143 N ASP A 13 0.259 -4.943 2.921 1.00 0.00 N ATOM 144 CA ASP A 13 -0.070 -6.363 2.874 1.00 0.00 C ATOM 145 C ASP A 13 -1.429 -6.585 2.218 1.00 0.00 C ATOM 146 O ASP A 13 -1.545 -7.320 1.238 1.00 0.00 O ATOM 147 CB ASP A 13 -0.067 -6.956 4.284 1.00 0.00 C ATOM 148 CG ASP A 13 1.091 -6.451 5.122 1.00 0.00 C ATOM 149 OD1 ASP A 13 1.066 -5.267 5.517 1.00 0.00 O ATOM 150 OD2 ASP A 13 2.022 -7.241 5.384 1.00 0.00 O ATOM 0 H ASP A 13 0.153 -4.515 3.841 1.00 0.00 H new ATOM 0 HA ASP A 13 0.689 -6.867 2.275 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -1.006 -6.710 4.781 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -0.017 -8.043 4.218 1.00 0.00 H new ATOM 155 N TYR A 14 -2.456 -5.944 2.767 1.00 0.00 N ATOM 156 CA TYR A 14 -3.808 -6.074 2.237 1.00 0.00 C ATOM 157 C TYR A 14 -3.788 -6.207 0.718 1.00 0.00 C ATOM 158 O TYR A 14 -4.245 -7.207 0.164 1.00 0.00 O ATOM 159 CB TYR A 14 -4.655 -4.866 2.643 1.00 0.00 C ATOM 160 CG TYR A 14 -4.831 -4.726 4.139 1.00 0.00 C ATOM 161 CD1 TYR A 14 -5.559 -5.661 4.863 1.00 0.00 C ATOM 162 CD2 TYR A 14 -4.269 -3.657 4.826 1.00 0.00 C ATOM 163 CE1 TYR A 14 -5.723 -5.536 6.229 1.00 0.00 C ATOM 164 CE2 TYR A 14 -4.426 -3.525 6.192 1.00 0.00 C ATOM 165 CZ TYR A 14 -5.154 -4.466 6.889 1.00 0.00 C ATOM 166 OH TYR A 14 -5.314 -4.339 8.250 1.00 0.00 O ATOM 0 H TYR A 14 -2.378 -5.330 3.578 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.250 -6.978 2.656 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -4.191 -3.960 2.254 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.637 -4.947 2.176 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -6.005 -6.500 4.349 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -3.700 -2.917 4.283 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -6.293 -6.271 6.777 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -3.981 -2.689 6.711 1.00 0.00 H new ATOM 0 HH TYR A 14 -4.851 -3.533 8.560 1.00 0.00 H new ATOM 176 N CYS A 15 -3.254 -5.191 0.048 1.00 0.00 N ATOM 177 CA CYS A 15 -3.173 -5.191 -1.407 1.00 0.00 C ATOM 178 C CYS A 15 -1.720 -5.147 -1.871 1.00 0.00 C ATOM 179 O CYS A 15 -0.828 -4.761 -1.115 1.00 0.00 O ATOM 180 CB CYS A 15 -3.940 -3.999 -1.983 1.00 0.00 C ATOM 181 SG CYS A 15 -3.154 -2.387 -1.666 1.00 0.00 S ATOM 0 H CYS A 15 -2.870 -4.356 0.491 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.625 -6.114 -1.770 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.046 -4.134 -3.059 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.946 -3.990 -1.563 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.693 -1.841 -0.617 1.00 0.00 H new ATOM 186 N SER A 16 -1.490 -5.545 -3.118 1.00 0.00 N ATOM 187 CA SER A 16 -0.145 -5.554 -3.682 1.00 0.00 C ATOM 188 C SER A 16 0.212 -4.187 -4.256 1.00 0.00 C ATOM 189 O SER A 16 0.615 -4.073 -5.414 1.00 0.00 O ATOM 190 CB SER A 16 -0.033 -6.622 -4.771 1.00 0.00 C ATOM 191 OG SER A 16 1.287 -7.130 -4.854 1.00 0.00 O ATOM 0 H SER A 16 -2.217 -5.865 -3.757 1.00 0.00 H new ATOM 0 HA SER A 16 0.557 -5.787 -2.881 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.726 -7.436 -4.559 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.324 -6.198 -5.732 1.00 0.00 H new ATOM 0 HG SER A 16 1.331 -7.812 -5.556 1.00 0.00 H new ATOM 197 N PHE A 17 0.062 -3.150 -3.438 1.00 0.00 N ATOM 198 CA PHE A 17 0.367 -1.789 -3.864 1.00 0.00 C ATOM 199 C PHE A 17 1.697 -1.322 -3.279 1.00 0.00 C ATOM 200 O PHE A 17 1.973 -1.521 -2.095 1.00 0.00 O ATOM 201 CB PHE A 17 -0.752 -0.836 -3.440 1.00 0.00 C ATOM 202 CG PHE A 17 -0.370 0.614 -3.527 1.00 0.00 C ATOM 203 CD1 PHE A 17 -0.475 1.300 -4.726 1.00 0.00 C ATOM 204 CD2 PHE A 17 0.094 1.290 -2.411 1.00 0.00 C ATOM 205 CE1 PHE A 17 -0.124 2.634 -4.809 1.00 0.00 C ATOM 206 CE2 PHE A 17 0.446 2.624 -2.488 1.00 0.00 C ATOM 207 CZ PHE A 17 0.337 3.297 -3.688 1.00 0.00 C ATOM 0 H PHE A 17 -0.269 -3.226 -2.476 1.00 0.00 H new ATOM 0 HA PHE A 17 0.446 -1.784 -4.951 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.625 -1.012 -4.068 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.045 -1.065 -2.415 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.835 0.787 -5.605 1.00 0.00 H new ATOM 0 HD2 PHE A 17 0.182 0.768 -1.469 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.210 3.158 -5.749 1.00 0.00 H new ATOM 0 HE2 PHE A 17 0.806 3.140 -1.610 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.611 4.340 -3.751 1.00 0.00 H new ATOM 217 N THR A 18 2.520 -0.700 -4.118 1.00 0.00 N ATOM 218 CA THR A 18 3.821 -0.206 -3.686 1.00 0.00 C ATOM 219 C THR A 18 3.807 1.310 -3.523 1.00 0.00 C ATOM 220 O THR A 18 3.044 2.009 -4.191 1.00 0.00 O ATOM 221 CB THR A 18 4.928 -0.593 -4.684 1.00 0.00 C ATOM 222 OG1 THR A 18 4.584 -0.140 -5.998 1.00 0.00 O ATOM 223 CG2 THR A 18 5.140 -2.099 -4.701 1.00 0.00 C ATOM 0 H THR A 18 2.308 -0.527 -5.101 1.00 0.00 H new ATOM 0 HA THR A 18 4.032 -0.670 -2.723 1.00 0.00 H new ATOM 0 HB THR A 18 5.855 -0.115 -4.367 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.294 -0.389 -6.626 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.927 -2.348 -5.413 1.00 0.00 H new ATOM 0 HG22 THR A 18 5.431 -2.437 -3.706 1.00 0.00 H new ATOM 0 HG23 THR A 18 4.214 -2.593 -4.995 1.00 0.00 H new ATOM 231 N CYS A 19 4.655 1.812 -2.632 1.00 0.00 N ATOM 232 CA CYS A 19 4.740 3.246 -2.381 1.00 0.00 C ATOM 233 C CYS A 19 6.192 3.685 -2.221 1.00 0.00 C ATOM 234 O CYS A 19 7.047 2.900 -1.810 1.00 0.00 O ATOM 235 CB CYS A 19 3.942 3.614 -1.129 1.00 0.00 C ATOM 236 SG CYS A 19 3.462 5.356 -1.045 1.00 0.00 S ATOM 0 H CYS A 19 5.293 1.247 -2.072 1.00 0.00 H new ATOM 0 HA CYS A 19 4.315 3.766 -3.240 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.043 2.998 -1.090 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.535 3.369 -0.248 1.00 0.00 H new ATOM 0 HG CYS A 19 2.467 5.493 -0.219 1.00 0.00 H new ATOM 242 N LEU A 20 6.463 4.944 -2.549 1.00 0.00 N ATOM 243 CA LEU A 20 7.813 5.488 -2.443 1.00 0.00 C ATOM 244 C LEU A 20 8.095 5.973 -1.025 1.00 0.00 C ATOM 245 O LEU A 20 9.049 5.531 -0.385 1.00 0.00 O ATOM 246 CB LEU A 20 7.999 6.638 -3.434 1.00 0.00 C ATOM 247 CG LEU A 20 8.514 6.252 -4.821 1.00 0.00 C ATOM 248 CD1 LEU A 20 9.763 5.392 -4.707 1.00 0.00 C ATOM 249 CD2 LEU A 20 7.433 5.524 -5.607 1.00 0.00 C ATOM 0 H LEU A 20 5.767 5.607 -2.890 1.00 0.00 H new ATOM 0 HA LEU A 20 8.519 4.692 -2.682 1.00 0.00 H new ATOM 0 HB2 LEU A 20 7.043 7.147 -3.552 1.00 0.00 H new ATOM 0 HB3 LEU A 20 8.692 7.358 -2.998 1.00 0.00 H new ATOM 0 HG LEU A 20 8.774 7.164 -5.358 1.00 0.00 H new ATOM 0 HD11 LEU A 20 10.115 5.127 -5.704 1.00 0.00 H new ATOM 0 HD12 LEU A 20 10.541 5.948 -4.184 1.00 0.00 H new ATOM 0 HD13 LEU A 20 9.530 4.484 -4.151 1.00 0.00 H new ATOM 0 HD21 LEU A 20 7.817 5.257 -6.592 1.00 0.00 H new ATOM 0 HD22 LEU A 20 7.142 4.619 -5.073 1.00 0.00 H new ATOM 0 HD23 LEU A 20 6.565 6.174 -5.720 1.00 0.00 H new ATOM 261 N SER A 21 7.256 6.882 -0.538 1.00 0.00 N ATOM 262 CA SER A 21 7.416 7.429 0.804 1.00 0.00 C ATOM 263 C SER A 21 6.632 6.606 1.822 1.00 0.00 C ATOM 264 O SER A 21 5.500 6.195 1.567 1.00 0.00 O ATOM 265 CB SER A 21 6.952 8.886 0.843 1.00 0.00 C ATOM 266 OG SER A 21 7.824 9.719 0.099 1.00 0.00 O ATOM 0 H SER A 21 6.459 7.255 -1.053 1.00 0.00 H new ATOM 0 HA SER A 21 8.474 7.386 1.064 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.942 8.960 0.440 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.909 9.230 1.876 1.00 0.00 H new ATOM 0 HG SER A 21 7.505 10.645 0.138 1.00 0.00 H new ATOM 272 N LYS A 22 7.242 6.370 2.979 1.00 0.00 N ATOM 273 CA LYS A 22 6.604 5.598 4.038 1.00 0.00 C ATOM 274 C LYS A 22 5.366 6.317 4.565 1.00 0.00 C ATOM 275 O LYS A 22 4.277 5.748 4.610 1.00 0.00 O ATOM 276 CB LYS A 22 7.589 5.350 5.182 1.00 0.00 C ATOM 277 CG LYS A 22 7.192 4.198 6.088 1.00 0.00 C ATOM 278 CD LYS A 22 6.274 4.659 7.208 1.00 0.00 C ATOM 279 CE LYS A 22 7.055 5.321 8.333 1.00 0.00 C ATOM 280 NZ LYS A 22 7.802 4.324 9.150 1.00 0.00 N ATOM 0 H LYS A 22 8.179 6.703 3.207 1.00 0.00 H new ATOM 0 HA LYS A 22 6.296 4.640 3.619 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.575 5.149 4.764 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.675 6.258 5.779 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.692 3.428 5.501 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.087 3.744 6.514 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.539 5.360 6.812 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.721 3.806 7.601 1.00 0.00 H new ATOM 0 HE2 LYS A 22 7.754 6.044 7.913 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.370 5.876 8.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.167 4.783 10.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.165 3.547 9.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.596 3.946 8.595 1.00 0.00 H new ATOM 294 N GLY A 23 5.542 7.574 4.962 1.00 0.00 N ATOM 295 CA GLY A 23 4.431 8.351 5.479 1.00 0.00 C ATOM 296 C GLY A 23 3.162 8.157 4.672 1.00 0.00 C ATOM 297 O GLY A 23 2.068 8.074 5.232 1.00 0.00 O ATOM 0 H GLY A 23 6.434 8.068 4.935 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.245 8.069 6.515 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.700 9.407 5.480 1.00 0.00 H new ATOM 301 N HIS A 24 3.307 8.084 3.353 1.00 0.00 N ATOM 302 CA HIS A 24 2.162 7.900 2.467 1.00 0.00 C ATOM 303 C HIS A 24 1.435 6.597 2.785 1.00 0.00 C ATOM 304 O HIS A 24 0.216 6.580 2.958 1.00 0.00 O ATOM 305 CB HIS A 24 2.615 7.902 1.007 1.00 0.00 C ATOM 306 CG HIS A 24 3.087 9.240 0.528 1.00 0.00 C ATOM 307 ND1 HIS A 24 3.778 10.215 1.165 1.00 0.00 N flip ATOM 308 CD2 HIS A 24 2.858 9.706 -0.749 1.00 0.00 C flip ATOM 309 CE1 HIS A 24 3.952 11.241 0.269 1.00 0.00 C flip ATOM 310 NE2 HIS A 24 3.389 10.909 -0.878 1.00 0.00 N flip ATOM 0 H HIS A 24 4.205 8.149 2.874 1.00 0.00 H new ATOM 0 HA HIS A 24 1.473 8.729 2.626 1.00 0.00 H new ATOM 0 HB2 HIS A 24 3.419 7.177 0.884 1.00 0.00 H new ATOM 0 HB3 HIS A 24 1.788 7.571 0.378 1.00 0.00 H new ATOM 0 HD2 HIS A 24 2.327 9.171 -1.523 1.00 0.00 H new ATOM 0 HE1 HIS A 24 4.466 12.169 0.470 1.00 0.00 H new ATOM 0 HE2 HIS A 24 3.368 11.483 -1.721 1.00 0.00 H new ATOM 318 N LEU A 25 2.190 5.506 2.858 1.00 0.00 N ATOM 319 CA LEU A 25 1.617 4.197 3.154 1.00 0.00 C ATOM 320 C LEU A 25 0.636 4.283 4.319 1.00 0.00 C ATOM 321 O LEU A 25 -0.450 3.705 4.274 1.00 0.00 O ATOM 322 CB LEU A 25 2.726 3.195 3.479 1.00 0.00 C ATOM 323 CG LEU A 25 2.268 1.836 4.010 1.00 0.00 C ATOM 324 CD1 LEU A 25 1.603 1.028 2.906 1.00 0.00 C ATOM 325 CD2 LEU A 25 3.443 1.070 4.600 1.00 0.00 C ATOM 0 H LEU A 25 3.200 5.502 2.716 1.00 0.00 H new ATOM 0 HA LEU A 25 1.075 3.857 2.271 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.315 3.030 2.577 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.391 3.645 4.216 1.00 0.00 H new ATOM 0 HG LEU A 25 1.536 2.004 4.800 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.284 0.064 3.302 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.736 1.571 2.530 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.312 0.869 2.094 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.098 0.106 4.973 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.198 0.912 3.830 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.875 1.643 5.420 1.00 0.00 H new ATOM 337 N LYS A 26 1.025 5.010 5.361 1.00 0.00 N ATOM 338 CA LYS A 26 0.179 5.175 6.537 1.00 0.00 C ATOM 339 C LYS A 26 -1.216 5.647 6.142 1.00 0.00 C ATOM 340 O LYS A 26 -2.218 5.169 6.674 1.00 0.00 O ATOM 341 CB LYS A 26 0.811 6.175 7.508 1.00 0.00 C ATOM 342 CG LYS A 26 -0.121 6.610 8.626 1.00 0.00 C ATOM 343 CD LYS A 26 -0.275 5.523 9.677 1.00 0.00 C ATOM 344 CE LYS A 26 -0.988 6.043 10.916 1.00 0.00 C ATOM 345 NZ LYS A 26 -0.121 6.952 11.716 1.00 0.00 N ATOM 0 H LYS A 26 1.921 5.494 5.415 1.00 0.00 H new ATOM 0 HA LYS A 26 0.090 4.206 7.029 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.705 5.729 7.944 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.133 7.055 6.951 1.00 0.00 H new ATOM 0 HG2 LYS A 26 0.266 7.516 9.092 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.098 6.858 8.211 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.835 4.687 9.258 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.708 5.142 9.954 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.893 6.573 10.618 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.300 5.202 11.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.551 7.109 12.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.818 6.521 11.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.024 7.862 11.223 1.00 0.00 H new ATOM 359 N VAL A 27 -1.275 6.587 5.204 1.00 0.00 N ATOM 360 CA VAL A 27 -2.548 7.122 4.736 1.00 0.00 C ATOM 361 C VAL A 27 -3.215 6.168 3.751 1.00 0.00 C ATOM 362 O VAL A 27 -4.427 5.952 3.803 1.00 0.00 O ATOM 363 CB VAL A 27 -2.366 8.495 4.061 1.00 0.00 C ATOM 364 CG1 VAL A 27 -3.697 9.011 3.535 1.00 0.00 C ATOM 365 CG2 VAL A 27 -1.746 9.487 5.033 1.00 0.00 C ATOM 0 H VAL A 27 -0.456 6.994 4.753 1.00 0.00 H new ATOM 0 HA VAL A 27 -3.185 7.239 5.613 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.689 8.379 3.215 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -3.549 9.982 3.062 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.097 8.308 2.804 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -4.400 9.114 4.362 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.624 10.452 4.540 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.397 9.602 5.900 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -0.772 9.119 5.356 1.00 0.00 H new ATOM 375 N HIS A 28 -2.417 5.599 2.854 1.00 0.00 N ATOM 376 CA HIS A 28 -2.930 4.666 1.856 1.00 0.00 C ATOM 377 C HIS A 28 -3.923 3.692 2.483 1.00 0.00 C ATOM 378 O HIS A 28 -4.993 3.440 1.929 1.00 0.00 O ATOM 379 CB HIS A 28 -1.779 3.894 1.210 1.00 0.00 C ATOM 380 CG HIS A 28 -2.201 2.595 0.595 1.00 0.00 C ATOM 381 ND1 HIS A 28 -2.929 2.517 -0.574 1.00 0.00 N ATOM 382 CD2 HIS A 28 -1.991 1.318 0.991 1.00 0.00 C ATOM 383 CE1 HIS A 28 -3.150 1.249 -0.868 1.00 0.00 C ATOM 384 NE2 HIS A 28 -2.591 0.501 0.065 1.00 0.00 N ATOM 0 H HIS A 28 -1.413 5.767 2.797 1.00 0.00 H new ATOM 0 HA HIS A 28 -3.448 5.241 1.088 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.319 4.517 0.443 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.015 3.699 1.963 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.247 3.314 -1.125 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -1.452 1.001 1.871 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -3.696 0.885 -1.726 1.00 0.00 H new ATOM 392 N ILE A 29 -3.561 3.149 3.640 1.00 0.00 N ATOM 393 CA ILE A 29 -4.420 2.203 4.342 1.00 0.00 C ATOM 394 C ILE A 29 -5.505 2.928 5.132 1.00 0.00 C ATOM 395 O ILE A 29 -6.644 2.469 5.204 1.00 0.00 O ATOM 396 CB ILE A 29 -3.611 1.311 5.302 1.00 0.00 C ATOM 397 CG1 ILE A 29 -2.398 0.718 4.581 1.00 0.00 C ATOM 398 CG2 ILE A 29 -4.490 0.206 5.867 1.00 0.00 C ATOM 399 CD1 ILE A 29 -1.373 0.117 5.517 1.00 0.00 C ATOM 0 H ILE A 29 -2.679 3.348 4.112 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.885 1.575 3.582 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.255 1.924 6.130 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.738 -0.050 3.886 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.922 1.498 3.986 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.903 -0.416 6.543 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.325 0.648 6.412 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.873 -0.407 5.051 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.542 -0.284 4.937 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.005 0.886 6.195 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.833 -0.685 6.094 1.00 0.00 H new ATOM 411 N GLU A 30 -5.141 4.063 5.721 1.00 0.00 N ATOM 412 CA GLU A 30 -6.085 4.851 6.505 1.00 0.00 C ATOM 413 C GLU A 30 -7.280 5.273 5.656 1.00 0.00 C ATOM 414 O GLU A 30 -8.282 5.764 6.175 1.00 0.00 O ATOM 415 CB GLU A 30 -5.394 6.088 7.082 1.00 0.00 C ATOM 416 CG GLU A 30 -6.316 6.973 7.905 1.00 0.00 C ATOM 417 CD GLU A 30 -6.934 6.239 9.079 1.00 0.00 C ATOM 418 OE1 GLU A 30 -6.245 5.383 9.673 1.00 0.00 O ATOM 419 OE2 GLU A 30 -8.106 6.521 9.404 1.00 0.00 O ATOM 0 H GLU A 30 -4.201 4.457 5.670 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.445 4.229 7.324 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.559 5.769 7.705 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.976 6.675 6.264 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.756 7.832 8.273 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -7.109 7.360 7.265 1.00 0.00 H new ATOM 426 N ARG A 31 -7.166 5.077 4.346 1.00 0.00 N ATOM 427 CA ARG A 31 -8.235 5.439 3.423 1.00 0.00 C ATOM 428 C ARG A 31 -8.725 4.216 2.653 1.00 0.00 C ATOM 429 O ARG A 31 -9.902 3.861 2.715 1.00 0.00 O ATOM 430 CB ARG A 31 -7.753 6.511 2.445 1.00 0.00 C ATOM 431 CG ARG A 31 -7.271 7.783 3.124 1.00 0.00 C ATOM 432 CD ARG A 31 -8.406 8.776 3.318 1.00 0.00 C ATOM 433 NE ARG A 31 -7.927 10.067 3.805 1.00 0.00 N ATOM 434 CZ ARG A 31 -8.659 11.175 3.788 1.00 0.00 C ATOM 435 NH1 ARG A 31 -9.896 11.151 3.312 1.00 0.00 N ATOM 436 NH2 ARG A 31 -8.153 12.312 4.249 1.00 0.00 N ATOM 0 H ARG A 31 -6.344 4.670 3.900 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.065 5.837 4.006 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -6.943 6.102 1.841 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -8.565 6.759 1.762 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -6.833 7.537 4.091 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.484 8.241 2.525 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.930 8.917 2.373 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.128 8.367 4.025 1.00 0.00 H new ATOM 0 HE ARG A 31 -6.979 10.120 4.178 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -10.289 10.279 2.957 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -10.455 12.004 3.301 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -7.202 12.335 4.616 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -8.715 13.163 4.236 1.00 0.00 H new ATOM 450 N VAL A 32 -7.814 3.576 1.928 1.00 0.00 N ATOM 451 CA VAL A 32 -8.152 2.392 1.146 1.00 0.00 C ATOM 452 C VAL A 32 -8.713 1.288 2.035 1.00 0.00 C ATOM 453 O VAL A 32 -9.878 0.908 1.911 1.00 0.00 O ATOM 454 CB VAL A 32 -6.926 1.852 0.386 1.00 0.00 C ATOM 455 CG1 VAL A 32 -7.313 0.656 -0.471 1.00 0.00 C ATOM 456 CG2 VAL A 32 -6.301 2.948 -0.464 1.00 0.00 C ATOM 0 H VAL A 32 -6.836 3.857 1.865 1.00 0.00 H new ATOM 0 HA VAL A 32 -8.912 2.695 0.425 1.00 0.00 H new ATOM 0 HB VAL A 32 -6.185 1.522 1.114 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -6.434 0.288 -1.000 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.710 -0.134 0.166 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -8.072 0.956 -1.193 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -5.436 2.549 -0.994 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -7.033 3.311 -1.186 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -5.985 3.771 0.178 1.00 0.00 H new ATOM 466 N HIS A 33 -7.876 0.777 2.933 1.00 0.00 N ATOM 467 CA HIS A 33 -8.289 -0.284 3.845 1.00 0.00 C ATOM 468 C HIS A 33 -8.584 0.277 5.232 1.00 0.00 C ATOM 469 O HIS A 33 -7.718 0.285 6.108 1.00 0.00 O ATOM 470 CB HIS A 33 -7.204 -1.358 3.936 1.00 0.00 C ATOM 471 CG HIS A 33 -6.416 -1.521 2.673 1.00 0.00 C ATOM 472 ND1 HIS A 33 -6.907 -2.166 1.557 1.00 0.00 N ATOM 473 CD2 HIS A 33 -5.164 -1.118 2.352 1.00 0.00 C ATOM 474 CE1 HIS A 33 -5.991 -2.153 0.605 1.00 0.00 C ATOM 475 NE2 HIS A 33 -4.924 -1.523 1.062 1.00 0.00 N ATOM 0 H HIS A 33 -6.909 1.080 3.048 1.00 0.00 H new ATOM 0 HA HIS A 33 -9.201 -0.733 3.452 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -6.523 -1.107 4.750 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -7.668 -2.311 4.191 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -7.833 -2.587 1.479 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -4.481 -0.578 2.991 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.097 -2.584 -0.380 1.00 0.00 H new