USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=10 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 19 CYS SG : rot 170:sc= 0.189 USER MOD Set 1.2: A 24 HIS : no HE2:sc= -1.47! C(o=-1.3!,f=-3.1!) USER MOD Set 2.1: A 12 CYS SG : rot 162:sc= 0.954 USER MOD Set 2.2: A 15 CYS SG : rot -52:sc= -1.37 USER MOD Set 2.3: A 28 HIS : no HE2:sc= -7.58! C(o=-11!,f=-10!) USER MOD Set 2.4: A 33 HIS : no HD1:sc= -3.04 K(o=-11,f=-9.9) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -57:sc= 0.0182 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 153:sc= -0.157 (180deg=-0.791) USER MOD ----------------------------------------------------------------- ATOM 123 N ALA A 11 5.853 -2.749 1.906 1.00 0.00 N ATOM 124 CA ALA A 11 4.757 -2.746 0.945 1.00 0.00 C ATOM 125 C ALA A 11 3.465 -3.243 1.585 1.00 0.00 C ATOM 126 O ALA A 11 3.477 -4.176 2.388 1.00 0.00 O ATOM 127 CB ALA A 11 5.112 -3.599 -0.264 1.00 0.00 C ATOM 0 HA ALA A 11 4.597 -1.719 0.616 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.284 -3.587 -0.973 1.00 0.00 H new ATOM 0 HB2 ALA A 11 6.005 -3.198 -0.743 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.301 -4.624 0.056 1.00 0.00 H new ATOM 133 N CYS A 12 2.352 -2.612 1.225 1.00 0.00 N ATOM 134 CA CYS A 12 1.051 -2.989 1.765 1.00 0.00 C ATOM 135 C CYS A 12 0.796 -4.482 1.577 1.00 0.00 C ATOM 136 O CYS A 12 0.856 -4.997 0.461 1.00 0.00 O ATOM 137 CB CYS A 12 -0.058 -2.182 1.088 1.00 0.00 C ATOM 138 SG CYS A 12 -1.699 -2.386 1.852 1.00 0.00 S ATOM 0 H CYS A 12 2.325 -1.838 0.562 1.00 0.00 H new ATOM 0 HA CYS A 12 1.051 -2.770 2.833 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.212 -1.126 1.108 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.118 -2.475 0.040 1.00 0.00 H new ATOM 0 HG CYS A 12 -2.472 -1.407 1.487 1.00 0.00 H new ATOM 143 N ASP A 13 0.510 -5.170 2.677 1.00 0.00 N ATOM 144 CA ASP A 13 0.244 -6.603 2.635 1.00 0.00 C ATOM 145 C ASP A 13 -1.201 -6.876 2.227 1.00 0.00 C ATOM 146 O ASP A 13 -1.469 -7.750 1.403 1.00 0.00 O ATOM 147 CB ASP A 13 0.531 -7.237 3.997 1.00 0.00 C ATOM 148 CG ASP A 13 0.594 -8.750 3.929 1.00 0.00 C ATOM 149 OD1 ASP A 13 -0.468 -9.394 4.055 1.00 0.00 O ATOM 150 OD2 ASP A 13 1.706 -9.291 3.751 1.00 0.00 O ATOM 0 H ASP A 13 0.456 -4.758 3.609 1.00 0.00 H new ATOM 0 HA ASP A 13 0.903 -7.048 1.890 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.476 -6.854 4.381 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -0.244 -6.940 4.704 1.00 0.00 H new ATOM 155 N TYR A 14 -2.127 -6.123 2.811 1.00 0.00 N ATOM 156 CA TYR A 14 -3.544 -6.286 2.511 1.00 0.00 C ATOM 157 C TYR A 14 -3.779 -6.347 1.005 1.00 0.00 C ATOM 158 O TYR A 14 -4.533 -7.189 0.515 1.00 0.00 O ATOM 159 CB TYR A 14 -4.351 -5.137 3.118 1.00 0.00 C ATOM 160 CG TYR A 14 -4.310 -5.100 4.629 1.00 0.00 C ATOM 161 CD1 TYR A 14 -3.296 -4.428 5.300 1.00 0.00 C ATOM 162 CD2 TYR A 14 -5.285 -5.739 5.385 1.00 0.00 C ATOM 163 CE1 TYR A 14 -3.255 -4.393 6.681 1.00 0.00 C ATOM 164 CE2 TYR A 14 -5.253 -5.707 6.766 1.00 0.00 C ATOM 165 CZ TYR A 14 -4.235 -5.033 7.409 1.00 0.00 C ATOM 166 OH TYR A 14 -4.198 -5.001 8.784 1.00 0.00 O ATOM 0 H TYR A 14 -1.921 -5.394 3.494 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.876 -7.227 2.951 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -3.971 -4.192 2.729 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.388 -5.221 2.793 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.527 -3.925 4.733 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -6.081 -6.270 4.885 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.459 -3.867 7.187 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -6.020 -6.207 7.339 1.00 0.00 H new ATOM 0 HH TYR A 14 -4.961 -5.499 9.143 1.00 0.00 H new ATOM 176 N CYS A 15 -3.127 -5.449 0.274 1.00 0.00 N ATOM 177 CA CYS A 15 -3.263 -5.399 -1.177 1.00 0.00 C ATOM 178 C CYS A 15 -1.894 -5.368 -1.850 1.00 0.00 C ATOM 179 O CYS A 15 -0.861 -5.349 -1.181 1.00 0.00 O ATOM 180 CB CYS A 15 -4.075 -4.170 -1.592 1.00 0.00 C ATOM 181 SG CYS A 15 -3.158 -2.600 -1.479 1.00 0.00 S ATOM 0 H CYS A 15 -2.499 -4.746 0.663 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.787 -6.299 -1.499 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.419 -4.304 -2.618 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.963 -4.106 -0.964 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.625 -2.493 -0.298 1.00 0.00 H new ATOM 186 N SER A 16 -1.895 -5.364 -3.180 1.00 0.00 N ATOM 187 CA SER A 16 -0.654 -5.340 -3.944 1.00 0.00 C ATOM 188 C SER A 16 -0.272 -3.910 -4.315 1.00 0.00 C ATOM 189 O SER A 16 0.130 -3.636 -5.446 1.00 0.00 O ATOM 190 CB SER A 16 -0.794 -6.187 -5.211 1.00 0.00 C ATOM 191 OG SER A 16 0.476 -6.557 -5.719 1.00 0.00 O ATOM 0 H SER A 16 -2.741 -5.377 -3.750 1.00 0.00 H new ATOM 0 HA SER A 16 0.136 -5.759 -3.320 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.376 -7.082 -4.992 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.343 -5.627 -5.968 1.00 0.00 H new ATOM 0 HG SER A 16 1.008 -5.752 -5.888 1.00 0.00 H new ATOM 197 N PHE A 17 -0.401 -3.002 -3.354 1.00 0.00 N ATOM 198 CA PHE A 17 -0.071 -1.599 -3.578 1.00 0.00 C ATOM 199 C PHE A 17 1.413 -1.344 -3.334 1.00 0.00 C ATOM 200 O PHE A 17 2.058 -2.050 -2.557 1.00 0.00 O ATOM 201 CB PHE A 17 -0.911 -0.704 -2.664 1.00 0.00 C ATOM 202 CG PHE A 17 -0.523 0.746 -2.725 1.00 0.00 C ATOM 203 CD1 PHE A 17 -0.842 1.516 -3.832 1.00 0.00 C ATOM 204 CD2 PHE A 17 0.160 1.339 -1.676 1.00 0.00 C ATOM 205 CE1 PHE A 17 -0.486 2.850 -3.891 1.00 0.00 C ATOM 206 CE2 PHE A 17 0.518 2.673 -1.729 1.00 0.00 C ATOM 207 CZ PHE A 17 0.194 3.430 -2.838 1.00 0.00 C ATOM 0 H PHE A 17 -0.732 -3.212 -2.412 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.297 -1.360 -4.617 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.962 -0.803 -2.937 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.815 -1.055 -1.637 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.375 1.069 -4.658 1.00 0.00 H new ATOM 0 HD2 PHE A 17 0.416 0.752 -0.806 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.739 3.439 -4.760 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.051 3.123 -0.904 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.472 4.473 -2.882 1.00 0.00 H new ATOM 217 N THR A 18 1.951 -0.330 -4.004 1.00 0.00 N ATOM 218 CA THR A 18 3.360 0.019 -3.863 1.00 0.00 C ATOM 219 C THR A 18 3.550 1.530 -3.822 1.00 0.00 C ATOM 220 O THR A 18 2.845 2.273 -4.505 1.00 0.00 O ATOM 221 CB THR A 18 4.201 -0.563 -5.015 1.00 0.00 C ATOM 222 OG1 THR A 18 3.588 -0.254 -6.272 1.00 0.00 O ATOM 223 CG2 THR A 18 4.345 -2.070 -4.872 1.00 0.00 C ATOM 0 H THR A 18 1.432 0.265 -4.650 1.00 0.00 H new ATOM 0 HA THR A 18 3.700 -0.412 -2.922 1.00 0.00 H new ATOM 0 HB THR A 18 5.194 -0.114 -4.975 1.00 0.00 H new ATOM 0 HG1 THR A 18 4.129 -0.626 -7.000 1.00 0.00 H new ATOM 0 HG21 THR A 18 4.943 -2.458 -5.697 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.837 -2.300 -3.927 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.358 -2.533 -4.889 1.00 0.00 H new ATOM 231 N CYS A 19 4.508 1.980 -3.018 1.00 0.00 N ATOM 232 CA CYS A 19 4.792 3.404 -2.889 1.00 0.00 C ATOM 233 C CYS A 19 6.209 3.632 -2.373 1.00 0.00 C ATOM 234 O CYS A 19 6.806 2.749 -1.756 1.00 0.00 O ATOM 235 CB CYS A 19 3.782 4.063 -1.948 1.00 0.00 C ATOM 236 SG CYS A 19 3.445 5.799 -2.324 1.00 0.00 S ATOM 0 H CYS A 19 5.101 1.378 -2.446 1.00 0.00 H new ATOM 0 HA CYS A 19 4.708 3.857 -3.877 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.846 3.505 -1.989 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.153 3.989 -0.926 1.00 0.00 H new ATOM 0 HG CYS A 19 2.432 6.207 -1.619 1.00 0.00 H new ATOM 242 N LEU A 20 6.743 4.821 -2.632 1.00 0.00 N ATOM 243 CA LEU A 20 8.092 5.165 -2.195 1.00 0.00 C ATOM 244 C LEU A 20 8.077 5.740 -0.783 1.00 0.00 C ATOM 245 O LEU A 20 8.657 5.166 0.138 1.00 0.00 O ATOM 246 CB LEU A 20 8.721 6.170 -3.161 1.00 0.00 C ATOM 247 CG LEU A 20 9.147 5.617 -4.522 1.00 0.00 C ATOM 248 CD1 LEU A 20 7.945 5.487 -5.445 1.00 0.00 C ATOM 249 CD2 LEU A 20 10.210 6.506 -5.150 1.00 0.00 C ATOM 0 H LEU A 20 6.263 5.562 -3.142 1.00 0.00 H new ATOM 0 HA LEU A 20 8.689 4.253 -2.189 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.009 6.979 -3.327 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.595 6.608 -2.680 1.00 0.00 H new ATOM 0 HG LEU A 20 9.574 4.625 -4.372 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.267 5.092 -6.409 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.216 4.809 -5.000 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.489 6.467 -5.589 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.501 6.097 -6.118 1.00 0.00 H new ATOM 0 HD22 LEU A 20 9.810 7.511 -5.286 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.082 6.548 -4.497 1.00 0.00 H new ATOM 261 N SER A 21 7.408 6.877 -0.620 1.00 0.00 N ATOM 262 CA SER A 21 7.319 7.532 0.680 1.00 0.00 C ATOM 263 C SER A 21 6.948 6.529 1.769 1.00 0.00 C ATOM 264 O SER A 21 6.273 5.533 1.509 1.00 0.00 O ATOM 265 CB SER A 21 6.286 8.659 0.637 1.00 0.00 C ATOM 266 OG SER A 21 6.591 9.667 1.586 1.00 0.00 O ATOM 0 H SER A 21 6.920 7.364 -1.372 1.00 0.00 H new ATOM 0 HA SER A 21 8.297 7.953 0.915 1.00 0.00 H new ATOM 0 HB2 SER A 21 6.258 9.093 -0.363 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.294 8.255 0.837 1.00 0.00 H new ATOM 0 HG SER A 21 5.917 10.377 1.538 1.00 0.00 H new ATOM 272 N LYS A 22 7.396 6.800 2.991 1.00 0.00 N ATOM 273 CA LYS A 22 7.112 5.924 4.121 1.00 0.00 C ATOM 274 C LYS A 22 5.764 6.264 4.748 1.00 0.00 C ATOM 275 O LYS A 22 4.890 5.406 4.868 1.00 0.00 O ATOM 276 CB LYS A 22 8.219 6.039 5.172 1.00 0.00 C ATOM 277 CG LYS A 22 9.538 5.427 4.736 1.00 0.00 C ATOM 278 CD LYS A 22 9.496 3.909 4.796 1.00 0.00 C ATOM 279 CE LYS A 22 10.732 3.292 4.161 1.00 0.00 C ATOM 280 NZ LYS A 22 10.866 1.847 4.498 1.00 0.00 N ATOM 0 H LYS A 22 7.957 7.619 3.223 1.00 0.00 H new ATOM 0 HA LYS A 22 7.073 4.899 3.753 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.377 7.092 5.407 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.889 5.553 6.090 1.00 0.00 H new ATOM 0 HG2 LYS A 22 9.769 5.745 3.720 1.00 0.00 H new ATOM 0 HG3 LYS A 22 10.340 5.795 5.376 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.420 3.587 5.835 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.604 3.548 4.284 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.681 3.409 3.079 1.00 0.00 H new ATOM 0 HE3 LYS A 22 11.619 3.827 4.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.721 1.463 4.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.940 1.736 5.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.031 1.331 4.154 1.00 0.00 H new ATOM 294 N GLY A 23 5.601 7.522 5.145 1.00 0.00 N ATOM 295 CA GLY A 23 4.356 7.953 5.753 1.00 0.00 C ATOM 296 C GLY A 23 3.151 7.650 4.885 1.00 0.00 C ATOM 297 O GLY A 23 2.069 7.355 5.393 1.00 0.00 O ATOM 0 H GLY A 23 6.309 8.251 5.056 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.237 7.461 6.718 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.401 9.025 5.945 1.00 0.00 H new ATOM 301 N HIS A 24 3.337 7.723 3.571 1.00 0.00 N ATOM 302 CA HIS A 24 2.256 7.455 2.629 1.00 0.00 C ATOM 303 C HIS A 24 1.546 6.149 2.975 1.00 0.00 C ATOM 304 O HIS A 24 0.317 6.083 2.988 1.00 0.00 O ATOM 305 CB HIS A 24 2.798 7.392 1.201 1.00 0.00 C ATOM 306 CG HIS A 24 2.922 8.734 0.548 1.00 0.00 C ATOM 307 ND1 HIS A 24 2.925 8.908 -0.820 1.00 0.00 N ATOM 308 CD2 HIS A 24 3.045 9.971 1.083 1.00 0.00 C ATOM 309 CE1 HIS A 24 3.047 10.194 -1.098 1.00 0.00 C ATOM 310 NE2 HIS A 24 3.121 10.861 0.040 1.00 0.00 N ATOM 0 H HIS A 24 4.226 7.966 3.134 1.00 0.00 H new ATOM 0 HA HIS A 24 1.536 8.270 2.699 1.00 0.00 H new ATOM 0 HB2 HIS A 24 3.776 6.911 1.213 1.00 0.00 H new ATOM 0 HB3 HIS A 24 2.141 6.764 0.599 1.00 0.00 H new ATOM 0 HD1 HIS A 24 2.845 8.161 -1.510 1.00 0.00 H new ATOM 0 HD2 HIS A 24 3.077 10.213 2.135 1.00 0.00 H new ATOM 0 HE1 HIS A 24 3.081 10.626 -2.087 1.00 0.00 H new ATOM 318 N LEU A 25 2.329 5.112 3.252 1.00 0.00 N ATOM 319 CA LEU A 25 1.776 3.807 3.597 1.00 0.00 C ATOM 320 C LEU A 25 0.630 3.947 4.593 1.00 0.00 C ATOM 321 O LEU A 25 -0.238 3.078 4.685 1.00 0.00 O ATOM 322 CB LEU A 25 2.867 2.907 4.180 1.00 0.00 C ATOM 323 CG LEU A 25 2.389 1.606 4.827 1.00 0.00 C ATOM 324 CD1 LEU A 25 1.832 0.659 3.775 1.00 0.00 C ATOM 325 CD2 LEU A 25 3.523 0.945 5.596 1.00 0.00 C ATOM 0 H LEU A 25 3.348 5.150 3.244 1.00 0.00 H new ATOM 0 HA LEU A 25 1.387 3.352 2.686 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.568 2.657 3.384 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.421 3.478 4.925 1.00 0.00 H new ATOM 0 HG LEU A 25 1.591 1.844 5.530 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.497 -0.261 4.254 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.990 1.132 3.269 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.609 0.427 3.047 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.165 0.021 6.050 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.343 0.720 4.914 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.875 1.620 6.376 1.00 0.00 H new ATOM 337 N LYS A 26 0.631 5.048 5.337 1.00 0.00 N ATOM 338 CA LYS A 26 -0.410 5.305 6.325 1.00 0.00 C ATOM 339 C LYS A 26 -1.644 5.918 5.669 1.00 0.00 C ATOM 340 O LYS A 26 -2.742 5.369 5.755 1.00 0.00 O ATOM 341 CB LYS A 26 0.115 6.238 7.418 1.00 0.00 C ATOM 342 CG LYS A 26 -0.633 6.114 8.735 1.00 0.00 C ATOM 343 CD LYS A 26 -0.323 4.799 9.430 1.00 0.00 C ATOM 344 CE LYS A 26 -1.481 4.345 10.305 1.00 0.00 C ATOM 345 NZ LYS A 26 -2.713 4.092 9.506 1.00 0.00 N ATOM 0 H LYS A 26 1.342 5.777 5.274 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.693 4.353 6.773 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.171 6.027 7.588 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.048 7.268 7.068 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.363 6.944 9.388 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.705 6.187 8.554 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.107 4.034 8.684 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.573 4.911 10.040 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.200 3.436 10.837 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.687 5.105 11.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.304 3.388 9.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.247 4.978 9.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.450 3.733 8.566 1.00 0.00 H new ATOM 359 N VAL A 27 -1.454 7.057 5.011 1.00 0.00 N ATOM 360 CA VAL A 27 -2.551 7.743 4.338 1.00 0.00 C ATOM 361 C VAL A 27 -3.233 6.827 3.327 1.00 0.00 C ATOM 362 O VAL A 27 -4.320 7.130 2.834 1.00 0.00 O ATOM 363 CB VAL A 27 -2.061 9.012 3.615 1.00 0.00 C ATOM 364 CG1 VAL A 27 -1.371 8.649 2.309 1.00 0.00 C ATOM 365 CG2 VAL A 27 -3.220 9.966 3.369 1.00 0.00 C ATOM 0 H VAL A 27 -0.551 7.524 4.929 1.00 0.00 H new ATOM 0 HA VAL A 27 -3.267 8.027 5.109 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.335 9.516 4.253 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.032 9.558 1.812 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.515 8.007 2.516 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -2.072 8.122 1.662 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.856 10.857 2.857 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.971 9.474 2.751 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.665 10.251 4.322 1.00 0.00 H new ATOM 375 N HIS A 28 -2.588 5.706 3.023 1.00 0.00 N ATOM 376 CA HIS A 28 -3.134 4.744 2.072 1.00 0.00 C ATOM 377 C HIS A 28 -4.193 3.867 2.732 1.00 0.00 C ATOM 378 O HIS A 28 -5.346 3.839 2.301 1.00 0.00 O ATOM 379 CB HIS A 28 -2.017 3.871 1.500 1.00 0.00 C ATOM 380 CG HIS A 28 -2.505 2.585 0.906 1.00 0.00 C ATOM 381 ND1 HIS A 28 -3.354 2.532 -0.179 1.00 0.00 N ATOM 382 CD2 HIS A 28 -2.258 1.300 1.252 1.00 0.00 C ATOM 383 CE1 HIS A 28 -3.610 1.270 -0.474 1.00 0.00 C ATOM 384 NE2 HIS A 28 -2.956 0.502 0.379 1.00 0.00 N ATOM 0 H HIS A 28 -1.687 5.441 3.421 1.00 0.00 H new ATOM 0 HA HIS A 28 -3.603 5.300 1.260 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.482 4.435 0.736 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.301 3.648 2.291 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.726 3.341 -0.676 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -1.629 0.965 2.063 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -4.246 0.925 -1.276 1.00 0.00 H new ATOM 392 N ILE A 29 -3.794 3.152 3.779 1.00 0.00 N ATOM 393 CA ILE A 29 -4.709 2.275 4.498 1.00 0.00 C ATOM 394 C ILE A 29 -5.797 3.077 5.205 1.00 0.00 C ATOM 395 O ILE A 29 -6.955 2.663 5.251 1.00 0.00 O ATOM 396 CB ILE A 29 -3.965 1.414 5.536 1.00 0.00 C ATOM 397 CG1 ILE A 29 -2.908 0.548 4.848 1.00 0.00 C ATOM 398 CG2 ILE A 29 -4.949 0.546 6.307 1.00 0.00 C ATOM 399 CD1 ILE A 29 -1.942 -0.105 5.812 1.00 0.00 C ATOM 0 H ILE A 29 -2.843 3.163 4.148 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.167 1.620 3.757 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.463 2.075 6.242 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.407 -0.227 4.266 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.347 1.164 4.145 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.408 -0.057 7.037 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.668 1.182 6.823 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -5.476 -0.110 5.614 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.221 -0.703 5.255 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.416 0.664 6.377 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.492 -0.747 6.500 1.00 0.00 H new ATOM 411 N GLU A 30 -5.416 4.226 5.754 1.00 0.00 N ATOM 412 CA GLU A 30 -6.360 5.086 6.458 1.00 0.00 C ATOM 413 C GLU A 30 -7.598 5.348 5.605 1.00 0.00 C ATOM 414 O GLU A 30 -8.645 5.746 6.116 1.00 0.00 O ATOM 415 CB GLU A 30 -5.695 6.412 6.832 1.00 0.00 C ATOM 416 CG GLU A 30 -5.688 7.430 5.703 1.00 0.00 C ATOM 417 CD GLU A 30 -5.224 8.800 6.156 1.00 0.00 C ATOM 418 OE1 GLU A 30 -4.546 8.883 7.201 1.00 0.00 O ATOM 419 OE2 GLU A 30 -5.541 9.791 5.464 1.00 0.00 O ATOM 0 H GLU A 30 -4.461 4.583 5.725 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.669 4.573 7.369 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -6.213 6.839 7.691 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.668 6.219 7.142 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.037 7.076 4.904 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.691 7.510 5.285 1.00 0.00 H new ATOM 426 N ARG A 31 -7.469 5.123 4.301 1.00 0.00 N ATOM 427 CA ARG A 31 -8.576 5.336 3.376 1.00 0.00 C ATOM 428 C ARG A 31 -8.878 4.065 2.588 1.00 0.00 C ATOM 429 O ARG A 31 -9.972 3.509 2.682 1.00 0.00 O ATOM 430 CB ARG A 31 -8.251 6.481 2.414 1.00 0.00 C ATOM 431 CG ARG A 31 -8.565 7.857 2.978 1.00 0.00 C ATOM 432 CD ARG A 31 -7.751 8.940 2.288 1.00 0.00 C ATOM 433 NE ARG A 31 -8.363 9.371 1.034 1.00 0.00 N ATOM 434 CZ ARG A 31 -7.867 10.335 0.266 1.00 0.00 C ATOM 435 NH1 ARG A 31 -6.756 10.964 0.622 1.00 0.00 N ATOM 436 NH2 ARG A 31 -8.482 10.670 -0.861 1.00 0.00 N ATOM 0 H ARG A 31 -6.609 4.793 3.862 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.459 5.600 3.959 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.193 6.437 2.154 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -8.813 6.339 1.491 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.628 8.067 2.858 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.356 7.869 4.048 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.649 9.796 2.954 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -6.746 8.568 2.091 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.219 8.906 0.731 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.280 10.708 1.487 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.377 11.704 0.031 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -9.337 10.187 -1.139 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -8.100 11.410 -1.450 1.00 0.00 H new ATOM 450 N VAL A 32 -7.901 3.611 1.810 1.00 0.00 N ATOM 451 CA VAL A 32 -8.061 2.406 1.005 1.00 0.00 C ATOM 452 C VAL A 32 -8.667 1.273 1.827 1.00 0.00 C ATOM 453 O VAL A 32 -9.692 0.701 1.455 1.00 0.00 O ATOM 454 CB VAL A 32 -6.716 1.938 0.420 1.00 0.00 C ATOM 455 CG1 VAL A 32 -6.876 0.601 -0.287 1.00 0.00 C ATOM 456 CG2 VAL A 32 -6.154 2.987 -0.528 1.00 0.00 C ATOM 0 H VAL A 32 -6.990 4.060 1.720 1.00 0.00 H new ATOM 0 HA VAL A 32 -8.735 2.659 0.187 1.00 0.00 H new ATOM 0 HB VAL A 32 -6.010 1.806 1.240 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -5.915 0.287 -0.694 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.231 -0.146 0.423 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -7.597 0.702 -1.098 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -5.203 2.640 -0.932 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -6.857 3.153 -1.345 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -5.999 3.921 0.013 1.00 0.00 H new ATOM 466 N HIS A 33 -8.026 0.955 2.947 1.00 0.00 N ATOM 467 CA HIS A 33 -8.502 -0.110 3.824 1.00 0.00 C ATOM 468 C HIS A 33 -9.205 0.468 5.048 1.00 0.00 C ATOM 469 O HIS A 33 -8.597 0.634 6.106 1.00 0.00 O ATOM 470 CB HIS A 33 -7.337 -0.998 4.262 1.00 0.00 C ATOM 471 CG HIS A 33 -6.580 -1.599 3.118 1.00 0.00 C ATOM 472 ND1 HIS A 33 -6.844 -2.857 2.619 1.00 0.00 N ATOM 473 CD2 HIS A 33 -5.561 -1.107 2.375 1.00 0.00 C ATOM 474 CE1 HIS A 33 -6.020 -3.114 1.619 1.00 0.00 C ATOM 475 NE2 HIS A 33 -5.231 -2.068 1.450 1.00 0.00 N ATOM 0 H HIS A 33 -7.176 1.419 3.269 1.00 0.00 H new ATOM 0 HA HIS A 33 -9.219 -0.713 3.266 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -6.651 -0.409 4.872 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -7.719 -1.799 4.895 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -5.094 -0.140 2.488 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -5.996 -4.024 1.038 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -4.496 -1.987 0.747 1.00 0.00 H new