USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=13 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 11 CYS SG : rot -143:sc= 0.427 USER MOD Set 1.2: A 14 CYS SG : rot 147:sc= 1.09 USER MOD Set 1.3: A 27 HIS : no HE2:sc= -0.603 K(o=1.3,f=0.48) USER MOD Set 1.4: A 32 CYS SG : rot 34:sc= 0.427 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0311 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0.11) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.995 USER MOD Single : A 24 TYR OH : rot 60:sc= 0.312 USER MOD Single : A 28 LYS NZ :NH3+ -143:sc= -0.179 (180deg=-0.93) USER MOD Single : A 29 GLN : amide:sc= -2.57 K(o=-2.6,f=-3.4) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N TYR A 10 -6.868 1.225 -4.003 1.00 0.00 N ATOM 134 CA TYR A 10 -7.551 0.016 -3.560 1.00 0.00 C ATOM 135 C TYR A 10 -6.938 -1.222 -4.206 1.00 0.00 C ATOM 136 O TYR A 10 -6.934 -1.358 -5.429 1.00 0.00 O ATOM 137 CB TYR A 10 -9.041 0.096 -3.896 1.00 0.00 C ATOM 138 CG TYR A 10 -9.877 -0.958 -3.205 1.00 0.00 C ATOM 139 CD1 TYR A 10 -9.731 -2.305 -3.516 1.00 0.00 C ATOM 140 CD2 TYR A 10 -10.814 -0.606 -2.242 1.00 0.00 C ATOM 141 CE1 TYR A 10 -10.494 -3.269 -2.886 1.00 0.00 C ATOM 142 CE2 TYR A 10 -11.580 -1.566 -1.606 1.00 0.00 C ATOM 143 CZ TYR A 10 -11.416 -2.895 -1.933 1.00 0.00 C ATOM 144 OH TYR A 10 -12.177 -3.853 -1.303 1.00 0.00 O ATOM 0 HA TYR A 10 -7.433 -0.064 -2.479 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.414 1.082 -3.620 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -9.167 -0.002 -4.974 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -9.009 -2.603 -4.262 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -10.947 0.435 -1.986 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -10.368 -4.311 -3.139 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.302 -1.276 -0.857 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.777 -3.423 -0.658 1.00 0.00 H new ATOM 154 N CYS A 11 -6.422 -2.123 -3.377 1.00 0.00 N ATOM 155 CA CYS A 11 -5.810 -3.351 -3.870 1.00 0.00 C ATOM 156 C CYS A 11 -6.867 -4.426 -4.100 1.00 0.00 C ATOM 157 O CYS A 11 -7.366 -5.032 -3.153 1.00 0.00 O ATOM 158 CB CYS A 11 -4.757 -3.855 -2.881 1.00 0.00 C ATOM 159 SG CYS A 11 -3.614 -5.092 -3.579 1.00 0.00 S ATOM 0 H CYS A 11 -6.415 -2.026 -2.362 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.325 -3.132 -4.821 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.179 -3.005 -2.518 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.262 -4.289 -2.018 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.337 -5.985 -2.676 1.00 0.00 H new ATOM 164 N SER A 12 -7.207 -4.653 -5.364 1.00 0.00 N ATOM 165 CA SER A 12 -8.209 -5.652 -5.721 1.00 0.00 C ATOM 166 C SER A 12 -7.798 -7.038 -5.233 1.00 0.00 C ATOM 167 O SER A 12 -8.638 -7.828 -4.799 1.00 0.00 O ATOM 168 CB SER A 12 -8.421 -5.674 -7.235 1.00 0.00 C ATOM 169 OG SER A 12 -7.198 -5.486 -7.924 1.00 0.00 O ATOM 0 H SER A 12 -6.803 -4.159 -6.160 1.00 0.00 H new ATOM 0 HA SER A 12 -9.145 -5.379 -5.233 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.865 -6.625 -7.529 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.125 -4.892 -7.518 1.00 0.00 H new ATOM 0 HG SER A 12 -7.360 -5.506 -8.890 1.00 0.00 H new ATOM 175 N THR A 13 -6.504 -7.328 -5.309 1.00 0.00 N ATOM 176 CA THR A 13 -5.983 -8.621 -4.877 1.00 0.00 C ATOM 177 C THR A 13 -6.197 -8.822 -3.380 1.00 0.00 C ATOM 178 O THR A 13 -6.750 -9.835 -2.953 1.00 0.00 O ATOM 179 CB THR A 13 -4.495 -8.730 -5.210 1.00 0.00 C ATOM 180 OG1 THR A 13 -4.266 -8.452 -6.580 1.00 0.00 O ATOM 181 CG2 THR A 13 -3.915 -10.097 -4.917 1.00 0.00 C ATOM 0 H THR A 13 -5.796 -6.686 -5.665 1.00 0.00 H new ATOM 0 HA THR A 13 -6.527 -9.401 -5.411 1.00 0.00 H new ATOM 0 HB THR A 13 -4.002 -7.998 -4.570 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.308 -8.525 -6.773 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.856 -10.106 -5.176 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.031 -10.322 -3.857 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.439 -10.849 -5.507 1.00 0.00 H new ATOM 189 N CYS A 14 -5.752 -7.852 -2.589 1.00 0.00 N ATOM 190 CA CYS A 14 -5.889 -7.918 -1.143 1.00 0.00 C ATOM 191 C CYS A 14 -7.327 -7.641 -0.712 1.00 0.00 C ATOM 192 O CYS A 14 -7.767 -8.092 0.346 1.00 0.00 O ATOM 193 CB CYS A 14 -4.948 -6.910 -0.489 1.00 0.00 C ATOM 194 SG CYS A 14 -3.186 -7.365 -0.587 1.00 0.00 S ATOM 0 H CYS A 14 -5.292 -7.008 -2.929 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.626 -8.926 -0.821 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.088 -5.938 -0.962 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.225 -6.797 0.559 1.00 0.00 H new ATOM 0 HG CYS A 14 -2.465 -6.288 -0.692 1.00 0.00 H new ATOM 199 N ASP A 15 -8.056 -6.895 -1.539 1.00 0.00 N ATOM 200 CA ASP A 15 -9.445 -6.551 -1.247 1.00 0.00 C ATOM 201 C ASP A 15 -9.524 -5.500 -0.144 1.00 0.00 C ATOM 202 O ASP A 15 -10.242 -5.671 0.842 1.00 0.00 O ATOM 203 CB ASP A 15 -10.235 -7.800 -0.842 1.00 0.00 C ATOM 204 CG ASP A 15 -11.708 -7.687 -1.182 1.00 0.00 C ATOM 205 OD1 ASP A 15 -12.026 -7.327 -2.335 1.00 0.00 O ATOM 206 OD2 ASP A 15 -12.545 -7.958 -0.295 1.00 0.00 O ATOM 0 H ASP A 15 -7.706 -6.516 -2.419 1.00 0.00 H new ATOM 0 HA ASP A 15 -9.886 -6.135 -2.153 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.815 -8.671 -1.344 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -10.124 -7.965 0.230 1.00 0.00 H new ATOM 211 N ILE A 16 -8.783 -4.410 -0.319 1.00 0.00 N ATOM 212 CA ILE A 16 -8.772 -3.329 0.661 1.00 0.00 C ATOM 213 C ILE A 16 -8.510 -1.984 -0.011 1.00 0.00 C ATOM 214 O ILE A 16 -8.034 -1.926 -1.144 1.00 0.00 O ATOM 215 CB ILE A 16 -7.705 -3.557 1.751 1.00 0.00 C ATOM 216 CG1 ILE A 16 -7.622 -5.040 2.123 1.00 0.00 C ATOM 217 CG2 ILE A 16 -8.016 -2.716 2.979 1.00 0.00 C ATOM 218 CD1 ILE A 16 -6.584 -5.341 3.182 1.00 0.00 C ATOM 0 H ILE A 16 -8.183 -4.252 -1.129 1.00 0.00 H new ATOM 0 HA ILE A 16 -9.757 -3.320 1.127 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.737 -3.249 1.356 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -8.598 -5.372 2.477 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.394 -5.619 1.228 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -7.254 -2.887 3.740 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -8.024 -1.661 2.705 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -8.993 -2.996 3.374 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -6.581 -6.410 3.395 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -5.600 -5.040 2.823 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.822 -4.790 4.092 1.00 0.00 H new ATOM 230 N SER A 17 -8.825 -0.905 0.699 1.00 0.00 N ATOM 231 CA SER A 17 -8.626 0.440 0.178 1.00 0.00 C ATOM 232 C SER A 17 -7.585 1.193 1.001 1.00 0.00 C ATOM 233 O SER A 17 -7.153 0.724 2.053 1.00 0.00 O ATOM 234 CB SER A 17 -9.950 1.205 0.185 1.00 0.00 C ATOM 235 OG SER A 17 -10.178 1.829 1.437 1.00 0.00 O ATOM 0 H SER A 17 -9.220 -0.938 1.639 1.00 0.00 H new ATOM 0 HA SER A 17 -8.262 0.360 -0.846 1.00 0.00 H new ATOM 0 HB2 SER A 17 -9.941 1.958 -0.603 1.00 0.00 H new ATOM 0 HB3 SER A 17 -10.769 0.521 -0.037 1.00 0.00 H new ATOM 0 HG SER A 17 -11.030 2.312 1.411 1.00 0.00 H new ATOM 241 N PHE A 18 -7.186 2.364 0.513 1.00 0.00 N ATOM 242 CA PHE A 18 -6.196 3.181 1.204 1.00 0.00 C ATOM 243 C PHE A 18 -6.531 4.664 1.078 1.00 0.00 C ATOM 244 O PHE A 18 -6.678 5.185 -0.026 1.00 0.00 O ATOM 245 CB PHE A 18 -4.801 2.909 0.640 1.00 0.00 C ATOM 246 CG PHE A 18 -4.413 1.458 0.677 1.00 0.00 C ATOM 247 CD1 PHE A 18 -3.792 0.920 1.794 1.00 0.00 C ATOM 248 CD2 PHE A 18 -4.673 0.631 -0.404 1.00 0.00 C ATOM 249 CE1 PHE A 18 -3.437 -0.415 1.830 1.00 0.00 C ATOM 250 CE2 PHE A 18 -4.320 -0.705 -0.374 1.00 0.00 C ATOM 251 CZ PHE A 18 -3.701 -1.228 0.745 1.00 0.00 C ATOM 0 H PHE A 18 -7.533 2.767 -0.357 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.212 2.914 2.261 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.759 3.262 -0.390 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.070 3.487 1.205 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.584 1.551 2.645 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.157 1.035 -1.281 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.954 -0.822 2.706 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -4.528 -1.339 -1.223 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.424 -2.271 0.771 1.00 0.00 H new ATOM 261 N ASN A 19 -6.650 5.336 2.218 1.00 0.00 N ATOM 262 CA ASN A 19 -6.968 6.760 2.235 1.00 0.00 C ATOM 263 C ASN A 19 -5.819 7.582 1.658 1.00 0.00 C ATOM 264 O ASN A 19 -6.038 8.616 1.029 1.00 0.00 O ATOM 265 CB ASN A 19 -7.271 7.219 3.663 1.00 0.00 C ATOM 266 CG ASN A 19 -8.212 8.407 3.700 1.00 0.00 C ATOM 267 OD1 ASN A 19 -7.987 9.413 3.027 1.00 0.00 O ATOM 268 ND2 ASN A 19 -9.274 8.296 4.489 1.00 0.00 N ATOM 0 H ASN A 19 -6.531 4.919 3.141 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.850 6.917 1.615 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.711 6.393 4.222 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.339 7.482 4.163 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -9.943 9.063 4.555 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.421 7.443 5.029 1.00 0.00 H new ATOM 275 N TYR A 20 -4.595 7.113 1.878 1.00 0.00 N ATOM 276 CA TYR A 20 -3.412 7.804 1.379 1.00 0.00 C ATOM 277 C TYR A 20 -2.803 7.058 0.198 1.00 0.00 C ATOM 278 O TYR A 20 -2.531 5.860 0.280 1.00 0.00 O ATOM 279 CB TYR A 20 -2.375 7.948 2.495 1.00 0.00 C ATOM 280 CG TYR A 20 -2.944 8.492 3.786 1.00 0.00 C ATOM 281 CD1 TYR A 20 -3.746 7.702 4.601 1.00 0.00 C ATOM 282 CD2 TYR A 20 -2.678 9.794 4.189 1.00 0.00 C ATOM 283 CE1 TYR A 20 -4.268 8.197 5.781 1.00 0.00 C ATOM 284 CE2 TYR A 20 -3.197 10.295 5.368 1.00 0.00 C ATOM 285 CZ TYR A 20 -3.990 9.494 6.160 1.00 0.00 C ATOM 286 OH TYR A 20 -4.508 9.988 7.335 1.00 0.00 O ATOM 0 H TYR A 20 -4.397 6.258 2.398 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.715 8.795 1.041 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -1.925 6.974 2.688 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.576 8.607 2.154 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.965 6.686 4.308 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.056 10.425 3.572 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.891 7.571 6.403 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.982 11.310 5.667 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.217 10.916 7.456 1.00 0.00 H new ATOM 296 N VAL A 21 -2.590 7.774 -0.902 1.00 0.00 N ATOM 297 CA VAL A 21 -2.011 7.179 -2.100 1.00 0.00 C ATOM 298 C VAL A 21 -0.636 6.591 -1.807 1.00 0.00 C ATOM 299 O VAL A 21 -0.271 5.543 -2.339 1.00 0.00 O ATOM 300 CB VAL A 21 -1.888 8.209 -3.240 1.00 0.00 C ATOM 301 CG1 VAL A 21 -1.426 7.535 -4.523 1.00 0.00 C ATOM 302 CG2 VAL A 21 -3.210 8.931 -3.454 1.00 0.00 C ATOM 0 H VAL A 21 -2.810 8.766 -0.988 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.685 6.383 -2.416 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.139 8.948 -2.956 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.345 8.279 -5.316 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.453 7.071 -4.360 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.148 6.772 -4.813 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.103 9.654 -4.263 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.982 8.207 -3.714 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.493 9.450 -2.538 1.00 0.00 H new ATOM 312 N LYS A 22 0.122 7.271 -0.951 1.00 0.00 N ATOM 313 CA LYS A 22 1.457 6.811 -0.582 1.00 0.00 C ATOM 314 C LYS A 22 1.405 5.385 -0.044 1.00 0.00 C ATOM 315 O LYS A 22 2.353 4.614 -0.202 1.00 0.00 O ATOM 316 CB LYS A 22 2.070 7.742 0.466 1.00 0.00 C ATOM 317 CG LYS A 22 2.233 9.174 -0.016 1.00 0.00 C ATOM 318 CD LYS A 22 2.061 10.168 1.123 1.00 0.00 C ATOM 319 CE LYS A 22 2.520 11.560 0.721 1.00 0.00 C ATOM 320 NZ LYS A 22 1.653 12.148 -0.336 1.00 0.00 N ATOM 0 H LYS A 22 -0.165 8.140 -0.501 1.00 0.00 H new ATOM 0 HA LYS A 22 2.081 6.824 -1.476 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.442 7.736 1.357 1.00 0.00 H new ATOM 0 HB3 LYS A 22 3.045 7.353 0.760 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.219 9.299 -0.463 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.501 9.382 -0.796 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.014 10.202 1.423 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.630 9.832 1.990 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.517 12.210 1.596 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.548 11.513 0.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.000 13.097 -0.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.676 11.542 -1.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.676 12.217 0.015 1.00 0.00 H new ATOM 334 N THR A 23 0.287 5.041 0.586 1.00 0.00 N ATOM 335 CA THR A 23 0.102 3.707 1.143 1.00 0.00 C ATOM 336 C THR A 23 0.062 2.662 0.035 1.00 0.00 C ATOM 337 O THR A 23 0.758 1.648 0.099 1.00 0.00 O ATOM 338 CB THR A 23 -1.193 3.649 1.951 1.00 0.00 C ATOM 339 OG1 THR A 23 -1.345 4.816 2.740 1.00 0.00 O ATOM 340 CG2 THR A 23 -1.268 2.454 2.877 1.00 0.00 C ATOM 0 H THR A 23 -0.505 5.669 0.724 1.00 0.00 H new ATOM 0 HA THR A 23 0.946 3.491 1.798 1.00 0.00 H new ATOM 0 HB THR A 23 -1.991 3.566 1.213 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.181 4.760 3.249 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.213 2.474 3.421 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.205 1.536 2.292 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.441 2.490 3.586 1.00 0.00 H new ATOM 348 N TYR A 24 -0.755 2.917 -0.981 1.00 0.00 N ATOM 349 CA TYR A 24 -0.885 1.999 -2.106 1.00 0.00 C ATOM 350 C TYR A 24 0.459 1.803 -2.792 1.00 0.00 C ATOM 351 O TYR A 24 0.768 0.714 -3.277 1.00 0.00 O ATOM 352 CB TYR A 24 -1.911 2.526 -3.108 1.00 0.00 C ATOM 353 CG TYR A 24 -2.489 1.454 -4.003 1.00 0.00 C ATOM 354 CD1 TYR A 24 -3.126 0.342 -3.466 1.00 0.00 C ATOM 355 CD2 TYR A 24 -2.399 1.553 -5.386 1.00 0.00 C ATOM 356 CE1 TYR A 24 -3.655 -0.641 -4.280 1.00 0.00 C ATOM 357 CE2 TYR A 24 -2.927 0.574 -6.208 1.00 0.00 C ATOM 358 CZ TYR A 24 -3.553 -0.519 -5.650 1.00 0.00 C ATOM 359 OH TYR A 24 -4.079 -1.496 -6.464 1.00 0.00 O ATOM 0 H TYR A 24 -1.337 3.752 -1.048 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.227 1.037 -1.725 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.722 3.010 -2.564 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.442 3.291 -3.727 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -3.209 0.244 -2.394 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.909 2.409 -5.826 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.145 -1.500 -3.846 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -2.849 0.666 -7.281 1.00 0.00 H new ATOM 0 HH TYR A 24 -5.043 -1.571 -6.305 1.00 0.00 H new ATOM 369 N LEU A 25 1.258 2.862 -2.820 1.00 0.00 N ATOM 370 CA LEU A 25 2.574 2.800 -3.439 1.00 0.00 C ATOM 371 C LEU A 25 3.480 1.867 -2.652 1.00 0.00 C ATOM 372 O LEU A 25 3.947 0.852 -3.167 1.00 0.00 O ATOM 373 CB LEU A 25 3.194 4.199 -3.521 1.00 0.00 C ATOM 374 CG LEU A 25 3.801 4.560 -4.878 1.00 0.00 C ATOM 375 CD1 LEU A 25 2.770 5.251 -5.757 1.00 0.00 C ATOM 376 CD2 LEU A 25 5.027 5.441 -4.696 1.00 0.00 C ATOM 0 H LEU A 25 1.018 3.770 -2.423 1.00 0.00 H new ATOM 0 HA LEU A 25 2.464 2.411 -4.451 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.428 4.934 -3.276 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.970 4.281 -2.760 1.00 0.00 H new ATOM 0 HG LEU A 25 4.111 3.639 -5.373 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.220 5.500 -6.718 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.922 4.585 -5.915 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.429 6.164 -5.269 1.00 0.00 H new ATOM 0 HD21 LEU A 25 5.446 5.688 -5.672 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.743 6.358 -4.180 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.773 4.909 -4.105 1.00 0.00 H new ATOM 388 N ALA A 26 3.712 2.214 -1.394 1.00 0.00 N ATOM 389 CA ALA A 26 4.546 1.406 -0.522 1.00 0.00 C ATOM 390 C ALA A 26 3.949 0.015 -0.334 1.00 0.00 C ATOM 391 O ALA A 26 4.644 -0.925 0.050 1.00 0.00 O ATOM 392 CB ALA A 26 4.729 2.093 0.823 1.00 0.00 C ATOM 0 H ALA A 26 3.332 3.053 -0.955 1.00 0.00 H new ATOM 0 HA ALA A 26 5.523 1.295 -0.992 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.356 1.475 1.465 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.205 3.062 0.675 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.756 2.235 1.294 1.00 0.00 H new ATOM 398 N HIS A 27 2.653 -0.107 -0.612 1.00 0.00 N ATOM 399 CA HIS A 27 1.957 -1.380 -0.477 1.00 0.00 C ATOM 400 C HIS A 27 2.383 -2.346 -1.575 1.00 0.00 C ATOM 401 O HIS A 27 2.888 -3.432 -1.296 1.00 0.00 O ATOM 402 CB HIS A 27 0.442 -1.160 -0.527 1.00 0.00 C ATOM 403 CG HIS A 27 -0.357 -2.424 -0.444 1.00 0.00 C ATOM 404 ND1 HIS A 27 -0.916 -2.904 0.718 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.693 -3.311 -1.416 1.00 0.00 C ATOM 406 CE1 HIS A 27 -1.560 -4.042 0.426 1.00 0.00 C ATOM 407 NE2 HIS A 27 -1.456 -4.333 -0.856 1.00 0.00 N ATOM 0 H HIS A 27 2.065 0.662 -0.932 1.00 0.00 H new ATOM 0 HA HIS A 27 2.221 -1.816 0.486 1.00 0.00 H new ATOM 0 HB2 HIS A 27 0.153 -0.504 0.294 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.190 -0.642 -1.453 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -0.852 -2.470 1.639 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.413 -3.236 -2.456 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.095 -4.643 1.147 1.00 0.00 H new ATOM 415 N LYS A 28 2.182 -1.945 -2.824 1.00 0.00 N ATOM 416 CA LYS A 28 2.552 -2.782 -3.958 1.00 0.00 C ATOM 417 C LYS A 28 4.067 -2.948 -4.044 1.00 0.00 C ATOM 418 O LYS A 28 4.563 -3.835 -4.741 1.00 0.00 O ATOM 419 CB LYS A 28 2.017 -2.184 -5.260 1.00 0.00 C ATOM 420 CG LYS A 28 0.506 -2.273 -5.395 1.00 0.00 C ATOM 421 CD LYS A 28 0.051 -3.707 -5.620 1.00 0.00 C ATOM 422 CE LYS A 28 0.556 -4.250 -6.946 1.00 0.00 C ATOM 423 NZ LYS A 28 1.777 -5.085 -6.776 1.00 0.00 N ATOM 0 H LYS A 28 1.766 -1.049 -3.077 1.00 0.00 H new ATOM 0 HA LYS A 28 2.106 -3.765 -3.809 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.318 -1.138 -5.320 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.480 -2.698 -6.103 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.035 -1.878 -4.495 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.176 -1.651 -6.227 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.412 -4.336 -4.807 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.038 -3.752 -5.598 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -0.227 -4.844 -7.417 1.00 0.00 H new ATOM 0 HE3 LYS A 28 0.774 -3.420 -7.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.421 -4.925 -7.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.255 -4.825 -5.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.509 -6.089 -6.742 1.00 0.00 H new ATOM 437 N GLN A 29 4.798 -2.095 -3.334 1.00 0.00 N ATOM 438 CA GLN A 29 6.254 -2.154 -3.333 1.00 0.00 C ATOM 439 C GLN A 29 6.748 -3.434 -2.666 1.00 0.00 C ATOM 440 O GLN A 29 7.370 -4.278 -3.309 1.00 0.00 O ATOM 441 CB GLN A 29 6.833 -0.930 -2.619 1.00 0.00 C ATOM 442 CG GLN A 29 7.465 0.082 -3.561 1.00 0.00 C ATOM 443 CD GLN A 29 6.583 1.294 -3.791 1.00 0.00 C ATOM 444 OE1 GLN A 29 6.472 2.167 -2.932 1.00 0.00 O ATOM 445 NE2 GLN A 29 5.948 1.350 -4.957 1.00 0.00 N ATOM 0 H GLN A 29 4.405 -1.355 -2.752 1.00 0.00 H new ATOM 0 HA GLN A 29 6.595 -2.155 -4.368 1.00 0.00 H new ATOM 0 HB2 GLN A 29 6.040 -0.441 -2.053 1.00 0.00 H new ATOM 0 HB3 GLN A 29 7.582 -1.260 -1.899 1.00 0.00 H new ATOM 0 HG2 GLN A 29 8.422 0.406 -3.152 1.00 0.00 H new ATOM 0 HG3 GLN A 29 7.673 -0.398 -4.517 1.00 0.00 H new ATOM 0 HE21 GLN A 29 6.070 0.603 -5.640 1.00 0.00 H new ATOM 0 HE22 GLN A 29 5.339 2.140 -5.169 1.00 0.00 H new ATOM 454 N PHE A 30 6.476 -3.567 -1.370 1.00 0.00 N ATOM 455 CA PHE A 30 6.906 -4.741 -0.621 1.00 0.00 C ATOM 456 C PHE A 30 5.962 -5.057 0.537 1.00 0.00 C ATOM 457 O PHE A 30 6.335 -5.766 1.471 1.00 0.00 O ATOM 458 CB PHE A 30 8.314 -4.527 -0.075 1.00 0.00 C ATOM 459 CG PHE A 30 8.648 -3.088 0.207 1.00 0.00 C ATOM 460 CD1 PHE A 30 7.829 -2.321 1.021 1.00 0.00 C ATOM 461 CD2 PHE A 30 9.778 -2.505 -0.341 1.00 0.00 C ATOM 462 CE1 PHE A 30 8.131 -0.998 1.281 1.00 0.00 C ATOM 463 CE2 PHE A 30 10.087 -1.182 -0.083 1.00 0.00 C ATOM 464 CZ PHE A 30 9.261 -0.427 0.729 1.00 0.00 C ATOM 0 H PHE A 30 5.962 -2.879 -0.820 1.00 0.00 H new ATOM 0 HA PHE A 30 6.895 -5.586 -1.310 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.428 -5.103 0.844 1.00 0.00 H new ATOM 0 HB3 PHE A 30 9.034 -4.923 -0.791 1.00 0.00 H new ATOM 0 HD1 PHE A 30 6.945 -2.762 1.457 1.00 0.00 H new ATOM 0 HD2 PHE A 30 10.425 -3.090 -0.977 1.00 0.00 H new ATOM 0 HE1 PHE A 30 7.484 -0.411 1.916 1.00 0.00 H new ATOM 0 HE2 PHE A 30 10.972 -0.739 -0.515 1.00 0.00 H new ATOM 0 HZ PHE A 30 9.499 0.607 0.931 1.00 0.00 H new ATOM 474 N TYR A 31 4.747 -4.533 0.477 1.00 0.00 N ATOM 475 CA TYR A 31 3.766 -4.768 1.532 1.00 0.00 C ATOM 476 C TYR A 31 2.649 -5.688 1.046 1.00 0.00 C ATOM 477 O TYR A 31 1.978 -6.341 1.846 1.00 0.00 O ATOM 478 CB TYR A 31 3.180 -3.442 2.020 1.00 0.00 C ATOM 479 CG TYR A 31 3.232 -3.273 3.522 1.00 0.00 C ATOM 480 CD1 TYR A 31 2.354 -3.965 4.348 1.00 0.00 C ATOM 481 CD2 TYR A 31 4.158 -2.423 4.112 1.00 0.00 C ATOM 482 CE1 TYR A 31 2.399 -3.812 5.721 1.00 0.00 C ATOM 483 CE2 TYR A 31 4.208 -2.266 5.485 1.00 0.00 C ATOM 484 CZ TYR A 31 3.327 -2.963 6.284 1.00 0.00 C ATOM 485 OH TYR A 31 3.375 -2.809 7.650 1.00 0.00 O ATOM 0 H TYR A 31 4.415 -3.944 -0.287 1.00 0.00 H new ATOM 0 HA TYR A 31 4.275 -5.257 2.362 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.722 -2.621 1.551 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.144 -3.369 1.690 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.626 -4.632 3.911 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.850 -1.876 3.489 1.00 0.00 H new ATOM 0 HE1 TYR A 31 1.710 -4.356 6.350 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.934 -1.601 5.929 1.00 0.00 H new ATOM 0 HH TYR A 31 4.086 -2.176 7.883 1.00 0.00 H new ATOM 495 N CYS A 32 2.455 -5.736 -0.267 1.00 0.00 N ATOM 496 CA CYS A 32 1.420 -6.575 -0.856 1.00 0.00 C ATOM 497 C CYS A 32 1.833 -8.042 -0.838 1.00 0.00 C ATOM 498 O CYS A 32 2.991 -8.376 -1.089 1.00 0.00 O ATOM 499 CB CYS A 32 1.136 -6.129 -2.291 1.00 0.00 C ATOM 500 SG CYS A 32 -0.369 -6.860 -3.011 1.00 0.00 S ATOM 0 H CYS A 32 3.002 -5.203 -0.944 1.00 0.00 H new ATOM 0 HA CYS A 32 0.513 -6.467 -0.261 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.046 -5.043 -2.312 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.989 -6.390 -2.917 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.266 -7.011 -2.082 1.00 0.00 H new