USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 191 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 -117:sc= 0.415 USER MOD Set 1.2: A 18 CYS SG : rot -51:sc= -0.34 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -4.86! K(o=-6.8!,f=-7.8) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -1.97 K(o=-6.8,f=-8.3) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0119 K(o=-0.012,f=-0.83) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.00379 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 64:sc= 1.63 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 153 N PHE A 13 -4.687 -3.887 -4.821 1.00 0.00 N ATOM 154 CA PHE A 13 -4.217 -2.566 -4.422 1.00 0.00 C ATOM 155 C PHE A 13 -2.955 -2.183 -5.189 1.00 0.00 C ATOM 156 O PHE A 13 -1.856 -2.630 -4.862 1.00 0.00 O ATOM 157 CB PHE A 13 -3.943 -2.532 -2.917 1.00 0.00 C ATOM 158 CG PHE A 13 -5.084 -3.047 -2.087 1.00 0.00 C ATOM 159 CD1 PHE A 13 -5.375 -4.401 -2.050 1.00 0.00 C ATOM 160 CD2 PHE A 13 -5.867 -2.177 -1.345 1.00 0.00 C ATOM 161 CE1 PHE A 13 -6.425 -4.878 -1.288 1.00 0.00 C ATOM 162 CE2 PHE A 13 -6.918 -2.648 -0.581 1.00 0.00 C ATOM 163 CZ PHE A 13 -7.197 -4.000 -0.552 1.00 0.00 C ATOM 0 HA PHE A 13 -4.998 -1.843 -4.659 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.053 -3.125 -2.705 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.722 -1.507 -2.619 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.774 -5.092 -2.623 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.653 -1.119 -1.364 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.642 -5.936 -1.268 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.520 -1.959 -0.007 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.017 -4.370 0.045 1.00 0.00 H new ATOM 173 N LYS A 14 -3.122 -1.352 -6.213 1.00 0.00 N ATOM 174 CA LYS A 14 -1.998 -0.906 -7.028 1.00 0.00 C ATOM 175 C LYS A 14 -1.686 0.564 -6.767 1.00 0.00 C ATOM 176 O LYS A 14 -2.547 1.430 -6.927 1.00 0.00 O ATOM 177 CB LYS A 14 -2.303 -1.118 -8.512 1.00 0.00 C ATOM 178 CG LYS A 14 -1.063 -1.146 -9.390 1.00 0.00 C ATOM 179 CD LYS A 14 -1.404 -1.511 -10.825 1.00 0.00 C ATOM 180 CE LYS A 14 -0.151 -1.775 -11.645 1.00 0.00 C ATOM 181 NZ LYS A 14 -0.444 -1.833 -13.104 1.00 0.00 N ATOM 0 H LYS A 14 -4.025 -0.974 -6.498 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.125 -1.498 -6.754 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.845 -2.056 -8.633 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.964 -0.322 -8.856 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.578 -0.170 -9.367 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.349 -1.866 -8.990 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.040 -2.396 -10.835 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.975 -0.703 -11.281 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.581 -0.990 -11.453 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.299 -2.716 -11.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.436 -2.015 -13.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.123 -2.598 -13.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.850 -0.927 -13.413 1.00 0.00 H new ATOM 195 N CYS A 15 -0.449 0.839 -6.366 1.00 0.00 N ATOM 196 CA CYS A 15 -0.022 2.204 -6.084 1.00 0.00 C ATOM 197 C CYS A 15 -0.299 3.117 -7.275 1.00 0.00 C ATOM 198 O CYS A 15 -0.779 2.670 -8.315 1.00 0.00 O ATOM 199 CB CYS A 15 1.468 2.234 -5.740 1.00 0.00 C ATOM 200 SG CYS A 15 1.940 3.568 -4.593 1.00 0.00 S ATOM 0 H CYS A 15 0.275 0.134 -6.229 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.592 2.567 -5.229 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.748 1.276 -5.301 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.040 2.342 -6.661 1.00 0.00 H new ATOM 0 HG CYS A 15 2.765 4.379 -5.186 1.00 0.00 H new ATOM 205 N ASN A 16 0.009 4.400 -7.113 1.00 0.00 N ATOM 206 CA ASN A 16 -0.207 5.377 -8.175 1.00 0.00 C ATOM 207 C ASN A 16 1.121 5.834 -8.771 1.00 0.00 C ATOM 208 O ASN A 16 1.338 5.738 -9.979 1.00 0.00 O ATOM 209 CB ASN A 16 -0.979 6.584 -7.637 1.00 0.00 C ATOM 210 CG ASN A 16 -2.410 6.238 -7.273 1.00 0.00 C ATOM 211 OD1 ASN A 16 -2.657 5.372 -6.434 1.00 0.00 O ATOM 212 ND2 ASN A 16 -3.361 6.916 -7.905 1.00 0.00 N ATOM 0 H ASN A 16 0.408 4.787 -6.258 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.793 4.900 -8.960 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.468 6.977 -6.758 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.979 7.376 -8.386 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.343 6.727 -7.702 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.110 7.626 -8.593 1.00 0.00 H new ATOM 219 N LYS A 17 2.007 6.332 -7.916 1.00 0.00 N ATOM 220 CA LYS A 17 3.315 6.803 -8.356 1.00 0.00 C ATOM 221 C LYS A 17 4.102 5.678 -9.022 1.00 0.00 C ATOM 222 O LYS A 17 4.333 5.700 -10.231 1.00 0.00 O ATOM 223 CB LYS A 17 4.106 7.359 -7.169 1.00 0.00 C ATOM 224 CG LYS A 17 3.885 8.844 -6.934 1.00 0.00 C ATOM 225 CD LYS A 17 2.495 9.121 -6.386 1.00 0.00 C ATOM 226 CE LYS A 17 2.442 8.927 -4.878 1.00 0.00 C ATOM 227 NZ LYS A 17 2.766 10.182 -4.146 1.00 0.00 N ATOM 0 H LYS A 17 1.843 6.420 -6.913 1.00 0.00 H new ATOM 0 HA LYS A 17 3.161 7.597 -9.086 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.827 6.812 -6.269 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.168 7.180 -7.335 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.634 9.218 -6.236 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.023 9.386 -7.870 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.202 10.141 -6.633 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.775 8.457 -6.865 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.448 8.585 -4.591 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.144 8.145 -4.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.719 10.008 -3.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.725 10.495 -4.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.081 10.921 -4.404 1.00 0.00 H new ATOM 241 N CYS A 18 4.511 4.696 -8.225 1.00 0.00 N ATOM 242 CA CYS A 18 5.272 3.563 -8.737 1.00 0.00 C ATOM 243 C CYS A 18 4.366 2.601 -9.501 1.00 0.00 C ATOM 244 O CYS A 18 4.782 1.991 -10.485 1.00 0.00 O ATOM 245 CB CYS A 18 5.964 2.826 -7.589 1.00 0.00 C ATOM 246 SG CYS A 18 4.819 2.137 -6.350 1.00 0.00 S ATOM 0 H CYS A 18 4.328 4.662 -7.222 1.00 0.00 H new ATOM 0 HA CYS A 18 6.028 3.945 -9.423 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.566 2.016 -8.002 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.650 3.512 -7.092 1.00 0.00 H new ATOM 0 HG CYS A 18 3.999 3.064 -5.954 1.00 0.00 H new ATOM 251 N GLU A 19 3.126 2.471 -9.039 1.00 0.00 N ATOM 252 CA GLU A 19 2.162 1.583 -9.678 1.00 0.00 C ATOM 253 C GLU A 19 2.518 0.121 -9.425 1.00 0.00 C ATOM 254 O GLU A 19 2.467 -0.709 -10.333 1.00 0.00 O ATOM 255 CB GLU A 19 2.108 1.853 -11.184 1.00 0.00 C ATOM 256 CG GLU A 19 2.030 3.329 -11.535 1.00 0.00 C ATOM 257 CD GLU A 19 2.108 3.577 -13.029 1.00 0.00 C ATOM 258 OE1 GLU A 19 3.018 3.018 -13.677 1.00 0.00 O ATOM 259 OE2 GLU A 19 1.259 4.330 -13.551 1.00 0.00 O ATOM 0 H GLU A 19 2.766 2.969 -8.225 1.00 0.00 H new ATOM 0 HA GLU A 19 1.181 1.780 -9.245 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.992 1.423 -11.654 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.243 1.342 -11.606 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.097 3.742 -11.150 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.842 3.860 -11.039 1.00 0.00 H new ATOM 266 N LYS A 20 2.879 -0.187 -8.184 1.00 0.00 N ATOM 267 CA LYS A 20 3.243 -1.548 -7.808 1.00 0.00 C ATOM 268 C LYS A 20 2.078 -2.253 -7.122 1.00 0.00 C ATOM 269 O LYS A 20 1.501 -1.736 -6.165 1.00 0.00 O ATOM 270 CB LYS A 20 4.461 -1.535 -6.882 1.00 0.00 C ATOM 271 CG LYS A 20 5.788 -1.579 -7.620 1.00 0.00 C ATOM 272 CD LYS A 20 6.923 -2.002 -6.703 1.00 0.00 C ATOM 273 CE LYS A 20 8.217 -2.205 -7.475 1.00 0.00 C ATOM 274 NZ LYS A 20 8.349 -3.600 -7.981 1.00 0.00 N ATOM 0 H LYS A 20 2.927 0.488 -7.421 1.00 0.00 H new ATOM 0 HA LYS A 20 3.491 -2.095 -8.718 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.428 -0.637 -6.265 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.402 -2.388 -6.207 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.717 -2.274 -8.457 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.005 -0.596 -8.039 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.072 -1.244 -5.934 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.654 -2.927 -6.192 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.252 -1.510 -8.314 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.065 -1.971 -6.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.244 -3.697 -8.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.341 -4.262 -7.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.554 -3.816 -8.616 1.00 0.00 H new ATOM 288 N THR A 21 1.735 -3.439 -7.617 1.00 0.00 N ATOM 289 CA THR A 21 0.639 -4.215 -7.052 1.00 0.00 C ATOM 290 C THR A 21 1.041 -4.850 -5.726 1.00 0.00 C ATOM 291 O THR A 21 2.146 -5.376 -5.588 1.00 0.00 O ATOM 292 CB THR A 21 0.177 -5.322 -8.019 1.00 0.00 C ATOM 293 OG1 THR A 21 1.307 -6.069 -8.484 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.567 -4.728 -9.206 1.00 0.00 C ATOM 0 H THR A 21 2.201 -3.882 -8.408 1.00 0.00 H new ATOM 0 HA THR A 21 -0.185 -3.522 -6.885 1.00 0.00 H new ATOM 0 HB THR A 21 -0.500 -5.985 -7.480 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.005 -6.772 -9.097 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.883 -5.529 -9.875 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.443 -4.184 -8.851 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.091 -4.045 -9.743 1.00 0.00 H new ATOM 302 N PHE A 22 0.138 -4.799 -4.753 1.00 0.00 N ATOM 303 CA PHE A 22 0.399 -5.370 -3.437 1.00 0.00 C ATOM 304 C PHE A 22 -0.618 -6.457 -3.103 1.00 0.00 C ATOM 305 O PHE A 22 -1.539 -6.719 -3.877 1.00 0.00 O ATOM 306 CB PHE A 22 0.363 -4.277 -2.367 1.00 0.00 C ATOM 307 CG PHE A 22 1.514 -3.316 -2.452 1.00 0.00 C ATOM 308 CD1 PHE A 22 1.437 -2.190 -3.255 1.00 0.00 C ATOM 309 CD2 PHE A 22 2.675 -3.539 -1.728 1.00 0.00 C ATOM 310 CE1 PHE A 22 2.495 -1.305 -3.336 1.00 0.00 C ATOM 311 CE2 PHE A 22 3.737 -2.658 -1.804 1.00 0.00 C ATOM 312 CZ PHE A 22 3.646 -1.539 -2.609 1.00 0.00 C ATOM 0 H PHE A 22 -0.781 -4.368 -4.851 1.00 0.00 H new ATOM 0 HA PHE A 22 1.392 -5.819 -3.455 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.571 -3.722 -2.458 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.362 -4.744 -1.382 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.539 -2.002 -3.825 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.750 -4.412 -1.097 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.422 -0.431 -3.967 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.636 -2.844 -1.235 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.474 -0.848 -2.670 1.00 0.00 H new ATOM 322 N SER A 23 -0.444 -7.088 -1.946 1.00 0.00 N ATOM 323 CA SER A 23 -1.344 -8.150 -1.512 1.00 0.00 C ATOM 324 C SER A 23 -2.416 -7.604 -0.573 1.00 0.00 C ATOM 325 O SER A 23 -3.609 -7.837 -0.773 1.00 0.00 O ATOM 326 CB SER A 23 -0.556 -9.260 -0.813 1.00 0.00 C ATOM 327 OG SER A 23 0.187 -10.023 -1.747 1.00 0.00 O ATOM 0 H SER A 23 0.312 -6.882 -1.293 1.00 0.00 H new ATOM 0 HA SER A 23 -1.834 -8.561 -2.395 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.119 -8.823 -0.077 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.242 -9.911 -0.270 1.00 0.00 H new ATOM 0 HG SER A 23 0.683 -10.724 -1.276 1.00 0.00 H new ATOM 333 N CYS A 24 -1.983 -6.875 0.450 1.00 0.00 N ATOM 334 CA CYS A 24 -2.904 -6.296 1.420 1.00 0.00 C ATOM 335 C CYS A 24 -3.050 -4.793 1.202 1.00 0.00 C ATOM 336 O CYS A 24 -2.416 -4.221 0.315 1.00 0.00 O ATOM 337 CB CYS A 24 -2.418 -6.572 2.844 1.00 0.00 C ATOM 338 SG CYS A 24 -2.682 -8.273 3.397 1.00 0.00 S ATOM 0 H CYS A 24 -1.000 -6.671 0.629 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.880 -6.762 1.280 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.354 -6.343 2.904 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.929 -5.895 3.529 1.00 0.00 H new ATOM 0 HG CYS A 24 -2.237 -8.409 4.611 1.00 0.00 H new ATOM 344 N SER A 25 -3.890 -4.161 2.015 1.00 0.00 N ATOM 345 CA SER A 25 -4.123 -2.726 1.907 1.00 0.00 C ATOM 346 C SER A 25 -3.143 -1.949 2.782 1.00 0.00 C ATOM 347 O SER A 25 -2.401 -1.095 2.296 1.00 0.00 O ATOM 348 CB SER A 25 -5.560 -2.390 2.310 1.00 0.00 C ATOM 349 OG SER A 25 -6.003 -1.202 1.676 1.00 0.00 O ATOM 0 H SER A 25 -4.420 -4.620 2.756 1.00 0.00 H new ATOM 0 HA SER A 25 -3.966 -2.434 0.868 1.00 0.00 H new ATOM 0 HB2 SER A 25 -6.219 -3.216 2.042 1.00 0.00 H new ATOM 0 HB3 SER A 25 -5.620 -2.272 3.392 1.00 0.00 H new ATOM 0 HG SER A 25 -6.034 -1.341 0.706 1.00 0.00 H new ATOM 355 N LYS A 26 -3.147 -2.251 4.075 1.00 0.00 N ATOM 356 CA LYS A 26 -2.259 -1.584 5.020 1.00 0.00 C ATOM 357 C LYS A 26 -0.845 -1.481 4.457 1.00 0.00 C ATOM 358 O LYS A 26 -0.142 -0.497 4.694 1.00 0.00 O ATOM 359 CB LYS A 26 -2.236 -2.340 6.351 1.00 0.00 C ATOM 360 CG LYS A 26 -1.567 -3.701 6.266 1.00 0.00 C ATOM 361 CD LYS A 26 -1.296 -4.276 7.646 1.00 0.00 C ATOM 362 CE LYS A 26 -0.005 -3.729 8.235 1.00 0.00 C ATOM 363 NZ LYS A 26 -0.001 -3.799 9.723 1.00 0.00 N ATOM 0 H LYS A 26 -3.756 -2.954 4.494 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.639 -0.576 5.188 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.716 -1.735 7.094 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.259 -2.469 6.704 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.203 -4.385 5.704 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.630 -3.613 5.717 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.128 -4.040 8.309 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.237 -5.363 7.583 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.841 -4.293 7.843 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.128 -2.694 7.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.896 -3.417 10.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.793 -3.240 10.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.103 -4.789 10.024 1.00 0.00 H new ATOM 377 N TYR A 27 -0.434 -2.500 3.711 1.00 0.00 N ATOM 378 CA TYR A 27 0.897 -2.524 3.116 1.00 0.00 C ATOM 379 C TYR A 27 1.065 -1.386 2.113 1.00 0.00 C ATOM 380 O TYR A 27 2.118 -0.750 2.049 1.00 0.00 O ATOM 381 CB TYR A 27 1.146 -3.867 2.427 1.00 0.00 C ATOM 382 CG TYR A 27 1.595 -4.958 3.373 1.00 0.00 C ATOM 383 CD1 TYR A 27 0.726 -5.485 4.320 1.00 0.00 C ATOM 384 CD2 TYR A 27 2.888 -5.463 3.318 1.00 0.00 C ATOM 385 CE1 TYR A 27 1.132 -6.481 5.186 1.00 0.00 C ATOM 386 CE2 TYR A 27 3.303 -6.461 4.179 1.00 0.00 C ATOM 387 CZ TYR A 27 2.421 -6.966 5.112 1.00 0.00 C ATOM 388 OH TYR A 27 2.829 -7.960 5.972 1.00 0.00 O ATOM 0 H TYR A 27 -1.003 -3.321 3.504 1.00 0.00 H new ATOM 0 HA TYR A 27 1.627 -2.392 3.914 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.231 -4.185 1.927 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.902 -3.734 1.653 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.285 -5.109 4.380 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.581 -5.069 2.590 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.444 -6.878 5.917 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.311 -6.843 4.122 1.00 0.00 H new ATOM 0 HH TYR A 27 3.764 -8.189 5.787 1.00 0.00 H new ATOM 398 N LEU A 28 0.021 -1.136 1.332 1.00 0.00 N ATOM 399 CA LEU A 28 0.050 -0.074 0.332 1.00 0.00 C ATOM 400 C LEU A 28 -0.044 1.298 0.991 1.00 0.00 C ATOM 401 O LEU A 28 0.862 2.122 0.867 1.00 0.00 O ATOM 402 CB LEU A 28 -1.096 -0.254 -0.665 1.00 0.00 C ATOM 403 CG LEU A 28 -1.321 0.899 -1.644 1.00 0.00 C ATOM 404 CD1 LEU A 28 -0.107 1.082 -2.542 1.00 0.00 C ATOM 405 CD2 LEU A 28 -2.571 0.656 -2.477 1.00 0.00 C ATOM 0 H LEU A 28 -0.857 -1.654 1.371 1.00 0.00 H new ATOM 0 HA LEU A 28 0.999 -0.136 -0.200 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.912 -1.162 -1.240 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.017 -0.413 -0.104 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.464 1.814 -1.070 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.286 1.907 -3.232 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.768 1.303 -1.931 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.068 0.167 -3.108 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.715 1.487 -3.168 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.458 -0.270 -3.041 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.437 0.577 -1.819 1.00 0.00 H new ATOM 417 N THR A 29 -1.146 1.536 1.695 1.00 0.00 N ATOM 418 CA THR A 29 -1.359 2.808 2.375 1.00 0.00 C ATOM 419 C THR A 29 -0.060 3.335 2.973 1.00 0.00 C ATOM 420 O THR A 29 0.339 4.470 2.711 1.00 0.00 O ATOM 421 CB THR A 29 -2.410 2.678 3.493 1.00 0.00 C ATOM 422 OG1 THR A 29 -3.634 2.162 2.957 1.00 0.00 O ATOM 423 CG2 THR A 29 -2.667 4.024 4.153 1.00 0.00 C ATOM 0 H THR A 29 -1.905 0.864 1.809 1.00 0.00 H new ATOM 0 HA THR A 29 -1.722 3.511 1.625 1.00 0.00 H new ATOM 0 HB THR A 29 -2.025 1.990 4.246 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.297 2.081 3.674 1.00 0.00 H new ATOM 0 HG21 THR A 29 -3.413 3.907 4.939 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.740 4.400 4.585 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.033 4.731 3.408 1.00 0.00 H new ATOM 431 N GLN A 30 0.596 2.505 3.777 1.00 0.00 N ATOM 432 CA GLN A 30 1.851 2.889 4.412 1.00 0.00 C ATOM 433 C GLN A 30 2.942 3.115 3.370 1.00 0.00 C ATOM 434 O GLN A 30 3.655 4.119 3.411 1.00 0.00 O ATOM 435 CB GLN A 30 2.294 1.814 5.406 1.00 0.00 C ATOM 436 CG GLN A 30 3.483 2.227 6.259 1.00 0.00 C ATOM 437 CD GLN A 30 3.593 1.419 7.537 1.00 0.00 C ATOM 438 OE1 GLN A 30 2.751 1.529 8.429 1.00 0.00 O ATOM 439 NE2 GLN A 30 4.634 0.600 7.632 1.00 0.00 N ATOM 0 H GLN A 30 0.279 1.562 4.004 1.00 0.00 H new ATOM 0 HA GLN A 30 1.686 3.824 4.948 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.457 1.568 6.059 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.548 0.907 4.858 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.399 2.110 5.680 1.00 0.00 H new ATOM 0 HG3 GLN A 30 3.396 3.285 6.509 1.00 0.00 H new ATOM 0 HE21 GLN A 30 5.308 0.541 6.868 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.760 0.030 8.469 1.00 0.00 H new ATOM 448 N HIS A 31 3.067 2.176 2.438 1.00 0.00 N ATOM 449 CA HIS A 31 4.071 2.274 1.384 1.00 0.00 C ATOM 450 C HIS A 31 4.001 3.631 0.691 1.00 0.00 C ATOM 451 O HIS A 31 5.001 4.340 0.593 1.00 0.00 O ATOM 452 CB HIS A 31 3.878 1.154 0.361 1.00 0.00 C ATOM 453 CG HIS A 31 4.377 1.500 -1.007 1.00 0.00 C ATOM 454 ND1 HIS A 31 5.537 0.978 -1.540 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.867 2.321 -1.955 1.00 0.00 C ATOM 456 CE1 HIS A 31 5.719 1.463 -2.755 1.00 0.00 C ATOM 457 NE2 HIS A 31 4.720 2.281 -3.031 1.00 0.00 N ATOM 0 H HIS A 31 2.486 1.339 2.391 1.00 0.00 H new ATOM 0 HA HIS A 31 5.055 2.171 1.842 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.394 0.260 0.712 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.818 0.907 0.300 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.958 2.900 -1.879 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.545 1.230 -3.411 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.601 2.799 -3.902 1.00 0.00 H new ATOM 465 N GLU A 32 2.812 3.983 0.210 1.00 0.00 N ATOM 466 CA GLU A 32 2.613 5.254 -0.477 1.00 0.00 C ATOM 467 C GLU A 32 3.490 6.345 0.133 1.00 0.00 C ATOM 468 O GLU A 32 4.022 7.198 -0.577 1.00 0.00 O ATOM 469 CB GLU A 32 1.142 5.670 -0.410 1.00 0.00 C ATOM 470 CG GLU A 32 0.205 4.706 -1.117 1.00 0.00 C ATOM 471 CD GLU A 32 -1.256 5.063 -0.920 1.00 0.00 C ATOM 472 OE1 GLU A 32 -1.565 6.269 -0.822 1.00 0.00 O ATOM 473 OE2 GLU A 32 -2.090 4.135 -0.863 1.00 0.00 O ATOM 0 H GLU A 32 1.974 3.407 0.283 1.00 0.00 H new ATOM 0 HA GLU A 32 2.899 5.123 -1.521 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.844 5.753 0.635 1.00 0.00 H new ATOM 0 HB3 GLU A 32 1.033 6.660 -0.852 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.433 4.699 -2.183 1.00 0.00 H new ATOM 0 HG3 GLU A 32 0.382 3.696 -0.747 1.00 0.00 H new ATOM 480 N ARG A 33 3.635 6.310 1.454 1.00 0.00 N ATOM 481 CA ARG A 33 4.444 7.295 2.160 1.00 0.00 C ATOM 482 C ARG A 33 5.797 7.478 1.477 1.00 0.00 C ATOM 483 O ARG A 33 6.216 8.601 1.199 1.00 0.00 O ATOM 484 CB ARG A 33 4.649 6.870 3.615 1.00 0.00 C ATOM 485 CG ARG A 33 3.350 6.633 4.369 1.00 0.00 C ATOM 486 CD ARG A 33 2.820 7.918 4.984 1.00 0.00 C ATOM 487 NE ARG A 33 3.752 8.485 5.955 1.00 0.00 N ATOM 488 CZ ARG A 33 3.390 9.327 6.917 1.00 0.00 C ATOM 489 NH1 ARG A 33 2.122 9.697 7.035 1.00 0.00 N ATOM 490 NH2 ARG A 33 4.296 9.800 7.762 1.00 0.00 N ATOM 0 H ARG A 33 3.202 5.610 2.056 1.00 0.00 H new ATOM 0 HA ARG A 33 3.913 8.247 2.138 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.244 5.957 3.638 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.224 7.638 4.132 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.604 6.219 3.690 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.513 5.893 5.153 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.631 8.646 4.195 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.865 7.720 5.471 1.00 0.00 H new ATOM 0 HE ARG A 33 4.735 8.220 5.891 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.423 9.335 6.387 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.846 10.343 7.774 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.272 9.518 7.674 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.017 10.446 8.500 1.00 0.00 H new ATOM 504 N ILE A 34 6.474 6.366 1.211 1.00 0.00 N ATOM 505 CA ILE A 34 7.778 6.403 0.561 1.00 0.00 C ATOM 506 C ILE A 34 7.844 7.522 -0.473 1.00 0.00 C ATOM 507 O ILE A 34 8.906 8.098 -0.713 1.00 0.00 O ATOM 508 CB ILE A 34 8.103 5.064 -0.126 1.00 0.00 C ATOM 509 CG1 ILE A 34 7.290 4.916 -1.414 1.00 0.00 C ATOM 510 CG2 ILE A 34 7.827 3.903 0.818 1.00 0.00 C ATOM 511 CD1 ILE A 34 7.678 3.708 -2.238 1.00 0.00 C ATOM 0 H ILE A 34 6.141 5.428 1.436 1.00 0.00 H new ATOM 0 HA ILE A 34 8.515 6.589 1.342 1.00 0.00 H new ATOM 0 HB ILE A 34 9.162 5.053 -0.384 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.232 4.848 -1.161 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.416 5.814 -2.019 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.062 2.964 0.318 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.446 4.004 1.709 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.775 3.909 1.104 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.061 3.666 -3.136 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.728 3.783 -2.522 1.00 0.00 H new ATOM 0 HD13 ILE A 34 7.525 2.803 -1.651 1.00 0.00 H new ATOM 523 N HIS A 35 6.703 7.826 -1.083 1.00 0.00 N ATOM 524 CA HIS A 35 6.630 8.878 -2.091 1.00 0.00 C ATOM 525 C HIS A 35 6.378 10.235 -1.441 1.00 0.00 C ATOM 526 O HIS A 35 5.293 10.804 -1.568 1.00 0.00 O ATOM 527 CB HIS A 35 5.526 8.570 -3.102 1.00 0.00 C ATOM 528 CG HIS A 35 5.593 7.180 -3.657 1.00 0.00 C ATOM 529 ND1 HIS A 35 6.675 6.705 -4.367 1.00 0.00 N ATOM 530 CD2 HIS A 35 4.704 6.161 -3.602 1.00 0.00 C ATOM 531 CE1 HIS A 35 6.448 5.454 -4.726 1.00 0.00 C ATOM 532 NE2 HIS A 35 5.259 5.100 -4.273 1.00 0.00 N ATOM 0 H HIS A 35 5.816 7.359 -0.897 1.00 0.00 H new ATOM 0 HA HIS A 35 7.587 8.916 -2.612 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.557 8.716 -2.625 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.587 9.284 -3.923 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.519 7.236 -4.582 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.738 6.179 -3.120 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.120 4.827 -5.293 1.00 0.00 H new