USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 181 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 99:sc= -1.47 USER MOD Set 1.2: A 18 CYS SG : rot -37:sc= -0.228 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.603 K(o=-12,f=-14) USER MOD Set 1.4: A 32 GLN : amide:sc= -1.1 K(o=-12,f=-15!) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -9.02! C(o=-12!,f=-13!) USER MOD Single : A 13 HIS : no HD1:sc=-0.00621 X(o=-0.0062,f=-0.15) USER MOD Single : A 14 GLN : amide:sc= -0.445 X(o=-0.44,f=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -52:sc= 0.0487 USER MOD ----------------------------------------------------------------- ATOM 149 N HIS A 13 -5.997 -7.218 -4.195 1.00 0.00 N ATOM 150 CA HIS A 13 -5.238 -5.989 -4.397 1.00 0.00 C ATOM 151 C HIS A 13 -4.014 -5.951 -3.486 1.00 0.00 C ATOM 152 O HIS A 13 -4.137 -5.784 -2.273 1.00 0.00 O ATOM 153 CB HIS A 13 -6.122 -4.770 -4.133 1.00 0.00 C ATOM 154 CG HIS A 13 -7.099 -4.489 -5.233 1.00 0.00 C ATOM 155 ND1 HIS A 13 -6.723 -4.323 -6.549 1.00 0.00 N ATOM 156 CD2 HIS A 13 -8.445 -4.347 -5.207 1.00 0.00 C ATOM 157 CE1 HIS A 13 -7.795 -4.089 -7.285 1.00 0.00 C ATOM 158 NE2 HIS A 13 -8.853 -4.099 -6.495 1.00 0.00 N ATOM 0 HA HIS A 13 -4.900 -5.966 -5.433 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.669 -4.923 -3.203 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.487 -3.895 -3.990 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -9.080 -4.416 -4.336 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -7.804 -3.919 -8.351 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -9.817 -3.947 -6.793 1.00 0.00 H new ATOM 166 N GLN A 14 -2.836 -6.108 -4.081 1.00 0.00 N ATOM 167 CA GLN A 14 -1.591 -6.093 -3.322 1.00 0.00 C ATOM 168 C GLN A 14 -0.656 -5.001 -3.832 1.00 0.00 C ATOM 169 O GLN A 14 -0.770 -4.555 -4.974 1.00 0.00 O ATOM 170 CB GLN A 14 -0.899 -7.455 -3.410 1.00 0.00 C ATOM 171 CG GLN A 14 0.279 -7.601 -2.461 1.00 0.00 C ATOM 172 CD GLN A 14 1.115 -8.832 -2.753 1.00 0.00 C ATOM 173 OE1 GLN A 14 2.216 -8.735 -3.296 1.00 0.00 O ATOM 174 NE2 GLN A 14 0.595 -10.000 -2.393 1.00 0.00 N ATOM 0 H GLN A 14 -2.718 -6.247 -5.085 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.832 -5.882 -2.280 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.627 -8.238 -3.196 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.553 -7.612 -4.432 1.00 0.00 H new ATOM 0 HG2 GLN A 14 0.909 -6.714 -2.531 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.089 -7.651 -1.436 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.321 -10.034 -1.946 1.00 0.00 H new ATOM 0 HE22 GLN A 14 1.112 -10.863 -2.564 1.00 0.00 H new ATOM 183 N CYS A 15 0.269 -4.574 -2.978 1.00 0.00 N ATOM 184 CA CYS A 15 1.223 -3.534 -3.341 1.00 0.00 C ATOM 185 C CYS A 15 2.543 -4.144 -3.804 1.00 0.00 C ATOM 186 O CYS A 15 2.888 -5.263 -3.425 1.00 0.00 O ATOM 187 CB CYS A 15 1.469 -2.602 -2.153 1.00 0.00 C ATOM 188 SG CYS A 15 2.875 -1.466 -2.378 1.00 0.00 S ATOM 0 H CYS A 15 0.377 -4.933 -2.029 1.00 0.00 H new ATOM 0 HA CYS A 15 0.800 -2.959 -4.165 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.568 -2.016 -1.972 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.642 -3.205 -1.262 1.00 0.00 H new ATOM 0 HG CYS A 15 2.437 -0.303 -2.760 1.00 0.00 H new ATOM 193 N ARG A 16 3.275 -3.401 -4.627 1.00 0.00 N ATOM 194 CA ARG A 16 4.556 -3.869 -5.143 1.00 0.00 C ATOM 195 C ARG A 16 5.710 -3.077 -4.534 1.00 0.00 C ATOM 196 O ARG A 16 6.788 -3.620 -4.295 1.00 0.00 O ATOM 197 CB ARG A 16 4.590 -3.748 -6.668 1.00 0.00 C ATOM 198 CG ARG A 16 5.798 -4.415 -7.305 1.00 0.00 C ATOM 199 CD ARG A 16 5.711 -4.394 -8.823 1.00 0.00 C ATOM 200 NE ARG A 16 5.728 -3.033 -9.353 1.00 0.00 N ATOM 201 CZ ARG A 16 5.319 -2.716 -10.577 1.00 0.00 C ATOM 202 NH1 ARG A 16 4.863 -3.658 -11.392 1.00 0.00 N ATOM 203 NH2 ARG A 16 5.365 -1.456 -10.987 1.00 0.00 N ATOM 0 H ARG A 16 3.003 -2.473 -4.951 1.00 0.00 H new ATOM 0 HA ARG A 16 4.670 -4.917 -4.865 1.00 0.00 H new ATOM 0 HB2 ARG A 16 3.683 -4.190 -7.079 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.582 -2.693 -6.941 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.707 -3.906 -6.985 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.871 -5.446 -6.958 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.545 -4.957 -9.242 1.00 0.00 H new ATOM 0 HD3 ARG A 16 4.797 -4.895 -9.141 1.00 0.00 H new ATOM 0 HE ARG A 16 6.073 -2.285 -8.751 1.00 0.00 H new ATOM 0 HH11 ARG A 16 4.826 -4.628 -11.080 1.00 0.00 H new ATOM 0 HH12 ARG A 16 4.550 -3.412 -12.331 1.00 0.00 H new ATOM 0 HH21 ARG A 16 5.715 -0.729 -10.363 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.051 -1.214 -11.927 1.00 0.00 H new ATOM 217 N GLU A 17 5.474 -1.793 -4.285 1.00 0.00 N ATOM 218 CA GLU A 17 6.494 -0.928 -3.705 1.00 0.00 C ATOM 219 C GLU A 17 7.169 -1.605 -2.516 1.00 0.00 C ATOM 220 O GLU A 17 8.383 -1.504 -2.336 1.00 0.00 O ATOM 221 CB GLU A 17 5.877 0.402 -3.265 1.00 0.00 C ATOM 222 CG GLU A 17 5.853 1.453 -4.361 1.00 0.00 C ATOM 223 CD GLU A 17 5.393 0.896 -5.694 1.00 0.00 C ATOM 224 OE1 GLU A 17 4.169 0.726 -5.876 1.00 0.00 O ATOM 225 OE2 GLU A 17 6.257 0.630 -6.556 1.00 0.00 O ATOM 0 H GLU A 17 4.586 -1.329 -4.476 1.00 0.00 H new ATOM 0 HA GLU A 17 7.248 -0.736 -4.469 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.858 0.224 -2.921 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.437 0.789 -2.414 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.192 2.267 -4.064 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.851 1.878 -4.474 1.00 0.00 H new ATOM 232 N CYS A 18 6.374 -2.296 -1.706 1.00 0.00 N ATOM 233 CA CYS A 18 6.893 -2.990 -0.533 1.00 0.00 C ATOM 234 C CYS A 18 6.360 -4.418 -0.466 1.00 0.00 C ATOM 235 O CYS A 18 7.097 -5.354 -0.158 1.00 0.00 O ATOM 236 CB CYS A 18 6.516 -2.233 0.742 1.00 0.00 C ATOM 237 SG CYS A 18 4.721 -2.072 1.008 1.00 0.00 S ATOM 0 H CYS A 18 5.367 -2.390 -1.840 1.00 0.00 H new ATOM 0 HA CYS A 18 7.979 -3.030 -0.616 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.955 -2.744 1.599 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.958 -1.237 0.705 1.00 0.00 H new ATOM 0 HG CYS A 18 4.128 -1.891 -0.134 1.00 0.00 H new ATOM 242 N GLY A 19 5.072 -4.578 -0.757 1.00 0.00 N ATOM 243 CA GLY A 19 4.461 -5.894 -0.724 1.00 0.00 C ATOM 244 C GLY A 19 3.512 -6.063 0.446 1.00 0.00 C ATOM 245 O GLY A 19 3.930 -6.424 1.545 1.00 0.00 O ATOM 0 H GLY A 19 4.441 -3.819 -1.015 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.919 -6.063 -1.655 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.242 -6.652 -0.667 1.00 0.00 H new ATOM 249 N GLU A 20 2.230 -5.800 0.209 1.00 0.00 N ATOM 250 CA GLU A 20 1.220 -5.923 1.253 1.00 0.00 C ATOM 251 C GLU A 20 -0.169 -6.106 0.647 1.00 0.00 C ATOM 252 O GLU A 20 -0.434 -5.659 -0.469 1.00 0.00 O ATOM 253 CB GLU A 20 1.236 -4.689 2.157 1.00 0.00 C ATOM 254 CG GLU A 20 2.446 -4.621 3.074 1.00 0.00 C ATOM 255 CD GLU A 20 2.212 -3.739 4.284 1.00 0.00 C ATOM 256 OE1 GLU A 20 1.440 -4.148 5.176 1.00 0.00 O ATOM 257 OE2 GLU A 20 2.800 -2.639 4.340 1.00 0.00 O ATOM 0 H GLU A 20 1.867 -5.501 -0.696 1.00 0.00 H new ATOM 0 HA GLU A 20 1.456 -6.804 1.850 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.211 -3.794 1.536 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.330 -4.682 2.763 1.00 0.00 H new ATOM 0 HG2 GLU A 20 2.702 -5.627 3.406 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.301 -4.243 2.514 1.00 0.00 H new ATOM 264 N ILE A 21 -1.050 -6.766 1.391 1.00 0.00 N ATOM 265 CA ILE A 21 -2.411 -7.008 0.929 1.00 0.00 C ATOM 266 C ILE A 21 -3.429 -6.327 1.837 1.00 0.00 C ATOM 267 O ILE A 21 -3.511 -6.624 3.029 1.00 0.00 O ATOM 268 CB ILE A 21 -2.724 -8.514 0.864 1.00 0.00 C ATOM 269 CG1 ILE A 21 -1.636 -9.251 0.080 1.00 0.00 C ATOM 270 CG2 ILE A 21 -4.088 -8.745 0.230 1.00 0.00 C ATOM 271 CD1 ILE A 21 -1.641 -10.747 0.299 1.00 0.00 C ATOM 0 H ILE A 21 -0.846 -7.143 2.317 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.483 -6.587 -0.074 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.745 -8.909 1.880 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.765 -9.047 -0.983 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.662 -8.854 0.365 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.295 -9.815 0.191 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.855 -8.249 0.825 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.093 -8.338 -0.781 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.844 -11.203 -0.288 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.482 -10.961 1.356 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.601 -11.157 -0.013 1.00 0.00 H new ATOM 283 N PHE A 22 -4.205 -5.412 1.265 1.00 0.00 N ATOM 284 CA PHE A 22 -5.220 -4.689 2.022 1.00 0.00 C ATOM 285 C PHE A 22 -6.608 -5.266 1.760 1.00 0.00 C ATOM 286 O PHE A 22 -6.806 -6.036 0.820 1.00 0.00 O ATOM 287 CB PHE A 22 -5.196 -3.203 1.658 1.00 0.00 C ATOM 288 CG PHE A 22 -3.892 -2.529 1.975 1.00 0.00 C ATOM 289 CD1 PHE A 22 -2.720 -2.931 1.354 1.00 0.00 C ATOM 290 CD2 PHE A 22 -3.837 -1.494 2.895 1.00 0.00 C ATOM 291 CE1 PHE A 22 -1.518 -2.313 1.644 1.00 0.00 C ATOM 292 CE2 PHE A 22 -2.638 -0.872 3.188 1.00 0.00 C ATOM 293 CZ PHE A 22 -1.477 -1.283 2.562 1.00 0.00 C ATOM 0 H PHE A 22 -4.150 -5.154 0.280 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.994 -4.800 3.083 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.402 -3.095 0.593 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.998 -2.693 2.192 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.746 -3.737 0.635 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.741 -1.170 3.389 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.612 -2.636 1.153 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.609 -0.065 3.906 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.539 -0.799 2.791 1.00 0.00 H new ATOM 303 N PHE A 23 -7.567 -4.888 2.599 1.00 0.00 N ATOM 304 CA PHE A 23 -8.937 -5.368 2.461 1.00 0.00 C ATOM 305 C PHE A 23 -9.718 -4.507 1.472 1.00 0.00 C ATOM 306 O PHE A 23 -10.323 -5.020 0.531 1.00 0.00 O ATOM 307 CB PHE A 23 -9.640 -5.368 3.820 1.00 0.00 C ATOM 308 CG PHE A 23 -9.298 -6.557 4.671 1.00 0.00 C ATOM 309 CD1 PHE A 23 -7.988 -6.995 4.780 1.00 0.00 C ATOM 310 CD2 PHE A 23 -10.288 -7.238 5.362 1.00 0.00 C ATOM 311 CE1 PHE A 23 -7.670 -8.089 5.563 1.00 0.00 C ATOM 312 CE2 PHE A 23 -9.976 -8.332 6.147 1.00 0.00 C ATOM 313 CZ PHE A 23 -8.666 -8.759 6.247 1.00 0.00 C ATOM 0 H PHE A 23 -7.420 -4.251 3.382 1.00 0.00 H new ATOM 0 HA PHE A 23 -8.901 -6.388 2.079 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -9.374 -4.458 4.358 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -10.718 -5.342 3.662 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -7.206 -6.475 4.247 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -11.314 -6.910 5.286 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -6.645 -8.419 5.640 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -10.756 -8.853 6.682 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.421 -9.615 6.859 1.00 0.00 H new ATOM 323 N GLN A 24 -9.699 -3.197 1.693 1.00 0.00 N ATOM 324 CA GLN A 24 -10.406 -2.265 0.823 1.00 0.00 C ATOM 325 C GLN A 24 -9.468 -1.686 -0.231 1.00 0.00 C ATOM 326 O GLN A 24 -8.255 -1.889 -0.176 1.00 0.00 O ATOM 327 CB GLN A 24 -11.026 -1.135 1.647 1.00 0.00 C ATOM 328 CG GLN A 24 -12.429 -1.443 2.143 1.00 0.00 C ATOM 329 CD GLN A 24 -12.784 -0.677 3.402 1.00 0.00 C ATOM 330 OE1 GLN A 24 -12.510 0.518 3.513 1.00 0.00 O ATOM 331 NE2 GLN A 24 -13.398 -1.363 4.359 1.00 0.00 N ATOM 0 H GLN A 24 -9.202 -2.757 2.467 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.200 -2.812 0.315 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.384 -0.927 2.503 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.054 -0.229 1.042 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -13.148 -1.201 1.360 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.515 -2.512 2.336 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.606 -2.352 4.224 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.662 -0.900 5.229 1.00 0.00 H new ATOM 340 N TYR A 25 -10.037 -0.966 -1.191 1.00 0.00 N ATOM 341 CA TYR A 25 -9.252 -0.360 -2.259 1.00 0.00 C ATOM 342 C TYR A 25 -8.709 1.000 -1.832 1.00 0.00 C ATOM 343 O TYR A 25 -7.519 1.281 -1.979 1.00 0.00 O ATOM 344 CB TYR A 25 -10.102 -0.208 -3.522 1.00 0.00 C ATOM 345 CG TYR A 25 -9.327 0.302 -4.716 1.00 0.00 C ATOM 346 CD1 TYR A 25 -8.601 -0.568 -5.521 1.00 0.00 C ATOM 347 CD2 TYR A 25 -9.319 1.653 -5.039 1.00 0.00 C ATOM 348 CE1 TYR A 25 -7.891 -0.107 -6.613 1.00 0.00 C ATOM 349 CE2 TYR A 25 -8.612 2.123 -6.129 1.00 0.00 C ATOM 350 CZ TYR A 25 -7.900 1.239 -6.913 1.00 0.00 C ATOM 351 OH TYR A 25 -7.194 1.703 -7.999 1.00 0.00 O ATOM 0 H TYR A 25 -11.039 -0.788 -1.251 1.00 0.00 H new ATOM 0 HA TYR A 25 -8.409 -1.017 -2.473 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -10.543 -1.173 -3.771 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -10.926 0.475 -3.315 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -8.592 -1.623 -5.289 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -9.875 2.348 -4.427 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -7.332 -0.797 -7.228 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.617 3.177 -6.366 1.00 0.00 H new ATOM 0 HH TYR A 25 -7.306 2.674 -8.071 1.00 0.00 H new ATOM 361 N VAL A 26 -9.590 1.843 -1.303 1.00 0.00 N ATOM 362 CA VAL A 26 -9.201 3.173 -0.852 1.00 0.00 C ATOM 363 C VAL A 26 -8.078 3.099 0.176 1.00 0.00 C ATOM 364 O VAL A 26 -7.352 4.069 0.390 1.00 0.00 O ATOM 365 CB VAL A 26 -10.394 3.930 -0.239 1.00 0.00 C ATOM 366 CG1 VAL A 26 -9.946 5.271 0.321 1.00 0.00 C ATOM 367 CG2 VAL A 26 -11.495 4.115 -1.272 1.00 0.00 C ATOM 0 H VAL A 26 -10.579 1.628 -1.176 1.00 0.00 H new ATOM 0 HA VAL A 26 -8.850 3.714 -1.731 1.00 0.00 H new ATOM 0 HB VAL A 26 -10.794 3.336 0.583 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -10.803 5.791 0.750 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -9.195 5.110 1.095 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.518 5.875 -0.479 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -12.330 4.652 -0.822 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -11.109 4.686 -2.116 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -11.836 3.140 -1.619 1.00 0.00 H new ATOM 377 N SER A 27 -7.940 1.939 0.811 1.00 0.00 N ATOM 378 CA SER A 27 -6.907 1.737 1.820 1.00 0.00 C ATOM 379 C SER A 27 -5.551 1.487 1.168 1.00 0.00 C ATOM 380 O SER A 27 -4.506 1.803 1.738 1.00 0.00 O ATOM 381 CB SER A 27 -7.274 0.561 2.728 1.00 0.00 C ATOM 382 OG SER A 27 -7.144 -0.672 2.042 1.00 0.00 O ATOM 0 H SER A 27 -8.531 1.125 0.644 1.00 0.00 H new ATOM 0 HA SER A 27 -6.839 2.644 2.421 1.00 0.00 H new ATOM 0 HB2 SER A 27 -6.630 0.561 3.607 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.298 0.677 3.083 1.00 0.00 H new ATOM 0 HG SER A 27 -7.644 -0.632 1.200 1.00 0.00 H new ATOM 388 N LEU A 28 -5.576 0.918 -0.032 1.00 0.00 N ATOM 389 CA LEU A 28 -4.349 0.624 -0.765 1.00 0.00 C ATOM 390 C LEU A 28 -3.866 1.851 -1.533 1.00 0.00 C ATOM 391 O LEU A 28 -2.726 2.287 -1.372 1.00 0.00 O ATOM 392 CB LEU A 28 -4.574 -0.540 -1.731 1.00 0.00 C ATOM 393 CG LEU A 28 -3.486 -0.760 -2.782 1.00 0.00 C ATOM 394 CD1 LEU A 28 -2.271 -1.430 -2.160 1.00 0.00 C ATOM 395 CD2 LEU A 28 -4.022 -1.592 -3.938 1.00 0.00 C ATOM 0 H LEU A 28 -6.432 0.651 -0.518 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.582 0.345 -0.042 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.678 -1.455 -1.148 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.521 -0.381 -2.246 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.181 0.212 -3.170 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.507 -1.579 -2.923 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.873 -0.797 -1.366 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.561 -2.395 -1.744 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.234 -1.739 -4.677 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.355 -2.561 -3.565 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.861 -1.073 -4.401 1.00 0.00 H new ATOM 407 N ILE A 29 -4.742 2.404 -2.365 1.00 0.00 N ATOM 408 CA ILE A 29 -4.406 3.582 -3.155 1.00 0.00 C ATOM 409 C ILE A 29 -3.686 4.625 -2.307 1.00 0.00 C ATOM 410 O ILE A 29 -2.759 5.286 -2.774 1.00 0.00 O ATOM 411 CB ILE A 29 -5.663 4.220 -3.776 1.00 0.00 C ATOM 412 CG1 ILE A 29 -5.271 5.183 -4.899 1.00 0.00 C ATOM 413 CG2 ILE A 29 -6.472 4.944 -2.709 1.00 0.00 C ATOM 414 CD1 ILE A 29 -6.448 5.674 -5.712 1.00 0.00 C ATOM 0 H ILE A 29 -5.690 2.055 -2.509 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.745 3.248 -3.955 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.282 3.429 -4.200 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.755 6.041 -4.468 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.564 4.686 -5.563 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.357 5.390 -3.163 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.777 4.234 -1.940 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -5.862 5.727 -2.259 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.096 6.352 -6.489 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.952 4.824 -6.173 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.146 6.200 -5.061 1.00 0.00 H new ATOM 426 N GLU A 30 -4.119 4.765 -1.058 1.00 0.00 N ATOM 427 CA GLU A 30 -3.514 5.728 -0.144 1.00 0.00 C ATOM 428 C GLU A 30 -2.112 5.283 0.264 1.00 0.00 C ATOM 429 O GLU A 30 -1.152 6.049 0.166 1.00 0.00 O ATOM 430 CB GLU A 30 -4.388 5.903 1.099 1.00 0.00 C ATOM 431 CG GLU A 30 -3.874 6.962 2.060 1.00 0.00 C ATOM 432 CD GLU A 30 -3.795 8.337 1.424 1.00 0.00 C ATOM 433 OE1 GLU A 30 -4.810 9.063 1.451 1.00 0.00 O ATOM 434 OE2 GLU A 30 -2.716 8.686 0.900 1.00 0.00 O ATOM 0 H GLU A 30 -4.885 4.225 -0.656 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.437 6.684 -0.662 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.399 6.167 0.788 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.454 4.950 1.623 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.528 7.005 2.931 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -2.886 6.674 2.418 1.00 0.00 H new ATOM 441 N HIS A 31 -2.002 4.041 0.724 1.00 0.00 N ATOM 442 CA HIS A 31 -0.718 3.493 1.147 1.00 0.00 C ATOM 443 C HIS A 31 0.337 3.680 0.062 1.00 0.00 C ATOM 444 O HIS A 31 1.486 4.015 0.351 1.00 0.00 O ATOM 445 CB HIS A 31 -0.860 2.009 1.487 1.00 0.00 C ATOM 446 CG HIS A 31 0.426 1.247 1.391 1.00 0.00 C ATOM 447 ND1 HIS A 31 1.210 0.953 2.487 1.00 0.00 N ATOM 448 CD2 HIS A 31 1.064 0.718 0.321 1.00 0.00 C ATOM 449 CE1 HIS A 31 2.275 0.276 2.095 1.00 0.00 C ATOM 450 NE2 HIS A 31 2.210 0.120 0.785 1.00 0.00 N ATOM 0 H HIS A 31 -2.786 3.395 0.813 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.397 4.033 2.038 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.255 1.913 2.498 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.591 1.559 0.815 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.733 0.759 -0.706 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.064 -0.088 2.736 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.899 -0.366 0.211 1.00 0.00 H new ATOM 458 N GLN A 32 -0.060 3.461 -1.187 1.00 0.00 N ATOM 459 CA GLN A 32 0.852 3.605 -2.315 1.00 0.00 C ATOM 460 C GLN A 32 1.394 5.028 -2.400 1.00 0.00 C ATOM 461 O GLN A 32 2.512 5.251 -2.865 1.00 0.00 O ATOM 462 CB GLN A 32 0.145 3.238 -3.621 1.00 0.00 C ATOM 463 CG GLN A 32 -0.346 1.799 -3.663 1.00 0.00 C ATOM 464 CD GLN A 32 0.775 0.807 -3.898 1.00 0.00 C ATOM 465 OE1 GLN A 32 1.953 1.135 -3.747 1.00 0.00 O ATOM 466 NE2 GLN A 32 0.416 -0.416 -4.270 1.00 0.00 N ATOM 0 H GLN A 32 -1.007 3.183 -1.443 1.00 0.00 H new ATOM 0 HA GLN A 32 1.690 2.925 -2.160 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.703 3.907 -3.766 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.828 3.405 -4.454 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.845 1.562 -2.723 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.089 1.696 -4.454 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.571 -0.645 -4.383 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.128 -1.126 -4.442 1.00 0.00 H new ATOM 475 N VAL A 33 0.595 5.988 -1.946 1.00 0.00 N ATOM 476 CA VAL A 33 0.995 7.390 -1.970 1.00 0.00 C ATOM 477 C VAL A 33 2.176 7.640 -1.039 1.00 0.00 C ATOM 478 O VAL A 33 3.127 8.336 -1.398 1.00 0.00 O ATOM 479 CB VAL A 33 -0.170 8.313 -1.563 1.00 0.00 C ATOM 480 CG1 VAL A 33 0.288 9.762 -1.517 1.00 0.00 C ATOM 481 CG2 VAL A 33 -1.341 8.145 -2.520 1.00 0.00 C ATOM 0 H VAL A 33 -0.333 5.821 -1.557 1.00 0.00 H new ATOM 0 HA VAL A 33 1.289 7.618 -2.995 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.503 8.031 -0.564 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.548 10.399 -1.228 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.092 9.866 -0.789 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.648 10.061 -2.501 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -2.155 8.804 -2.218 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.024 8.400 -3.531 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.684 7.111 -2.497 1.00 0.00 H new ATOM 491 N LEU A 34 2.109 7.069 0.159 1.00 0.00 N ATOM 492 CA LEU A 34 3.174 7.229 1.143 1.00 0.00 C ATOM 493 C LEU A 34 4.543 7.015 0.504 1.00 0.00 C ATOM 494 O LEU A 34 5.419 7.876 0.586 1.00 0.00 O ATOM 495 CB LEU A 34 2.978 6.247 2.299 1.00 0.00 C ATOM 496 CG LEU A 34 1.800 6.533 3.231 1.00 0.00 C ATOM 497 CD1 LEU A 34 1.523 5.335 4.125 1.00 0.00 C ATOM 498 CD2 LEU A 34 2.072 7.774 4.069 1.00 0.00 C ATOM 0 H LEU A 34 1.329 6.491 0.472 1.00 0.00 H new ATOM 0 HA LEU A 34 3.129 8.248 1.528 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.852 5.248 1.883 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.891 6.231 2.894 1.00 0.00 H new ATOM 0 HG LEU A 34 0.916 6.717 2.621 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.682 5.557 4.781 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.283 4.469 3.508 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.405 5.119 4.727 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.223 7.962 4.726 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.968 7.618 4.669 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.220 8.631 3.412 1.00 0.00 H new ATOM 510 N HIS A 35 4.718 5.862 -0.133 1.00 0.00 N ATOM 511 CA HIS A 35 5.980 5.535 -0.789 1.00 0.00 C ATOM 512 C HIS A 35 6.613 6.781 -1.401 1.00 0.00 C ATOM 513 O HIS A 35 7.767 7.103 -1.122 1.00 0.00 O ATOM 514 CB HIS A 35 5.758 4.478 -1.871 1.00 0.00 C ATOM 515 CG HIS A 35 5.483 3.110 -1.324 1.00 0.00 C ATOM 516 ND1 HIS A 35 6.268 2.514 -0.360 1.00 0.00 N ATOM 517 CD2 HIS A 35 4.503 2.222 -1.612 1.00 0.00 C ATOM 518 CE1 HIS A 35 5.783 1.318 -0.079 1.00 0.00 C ATOM 519 NE2 HIS A 35 4.712 1.117 -0.825 1.00 0.00 N ATOM 0 H HIS A 35 4.003 5.139 -0.209 1.00 0.00 H new ATOM 0 HA HIS A 35 6.660 5.136 -0.036 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.922 4.784 -2.500 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.639 4.434 -2.511 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.094 2.931 0.069 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.705 2.358 -2.327 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.193 0.623 0.639 1.00 0.00 H new