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 -140:sc= 0.337 USER MOD Set 1.2: A 14 CYS SG : rot 156:sc= 1.08 USER MOD Set 1.3: A 27 HIS : no HE2:sc= -1.81 K(o=0.015,f=-1.8) USER MOD Set 1.4: A 32 CYS SG : rot 41:sc= 0.41 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0263 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= -0.278 USER MOD Single : A 19 ASN : amide:sc= -0.011 X(o=-0.011,f=-0.011) 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= -0.975 USER MOD Single : A 24 TYR OH : rot 69:sc= 0.507 USER MOD Single : A 28 LYS NZ :NH3+ -153:sc= -0.0352 (180deg=-0.559) USER MOD Single : A 29 GLN : amide:sc= -1.44 K(o=-1.4,f=-3.6!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N TYR A 10 -6.762 1.025 -4.168 1.00 0.00 N ATOM 134 CA TYR A 10 -7.592 -0.100 -3.758 1.00 0.00 C ATOM 135 C TYR A 10 -7.048 -1.409 -4.327 1.00 0.00 C ATOM 136 O TYR A 10 -7.131 -1.654 -5.530 1.00 0.00 O ATOM 137 CB TYR A 10 -9.037 0.117 -4.221 1.00 0.00 C ATOM 138 CG TYR A 10 -9.935 -1.087 -4.023 1.00 0.00 C ATOM 139 CD1 TYR A 10 -10.102 -1.654 -2.766 1.00 0.00 C ATOM 140 CD2 TYR A 10 -10.614 -1.653 -5.094 1.00 0.00 C ATOM 141 CE1 TYR A 10 -10.920 -2.753 -2.582 1.00 0.00 C ATOM 142 CE2 TYR A 10 -11.435 -2.751 -4.918 1.00 0.00 C ATOM 143 CZ TYR A 10 -11.584 -3.297 -3.661 1.00 0.00 C ATOM 144 OH TYR A 10 -12.401 -4.390 -3.482 1.00 0.00 O ATOM 0 HA TYR A 10 -7.573 -0.165 -2.670 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.458 0.964 -3.679 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -9.033 0.384 -5.278 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -9.584 -1.229 -1.919 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -10.499 -1.228 -6.080 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -11.038 -3.183 -1.598 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.957 -3.179 -5.761 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.794 -4.649 -4.341 1.00 0.00 H new ATOM 154 N CYS A 11 -6.493 -2.244 -3.455 1.00 0.00 N ATOM 155 CA CYS A 11 -5.940 -3.527 -3.876 1.00 0.00 C ATOM 156 C CYS A 11 -7.032 -4.591 -3.938 1.00 0.00 C ATOM 157 O CYS A 11 -7.416 -5.159 -2.916 1.00 0.00 O ATOM 158 CB CYS A 11 -4.829 -3.968 -2.921 1.00 0.00 C ATOM 159 SG CYS A 11 -3.647 -5.148 -3.653 1.00 0.00 S ATOM 0 H CYS A 11 -6.414 -2.057 -2.455 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.518 -3.405 -4.874 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.284 -3.087 -2.582 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.281 -4.422 -2.039 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.337 -6.054 -2.773 1.00 0.00 H new ATOM 164 N SER A 12 -7.530 -4.850 -5.142 1.00 0.00 N ATOM 165 CA SER A 12 -8.583 -5.842 -5.339 1.00 0.00 C ATOM 166 C SER A 12 -8.141 -7.218 -4.854 1.00 0.00 C ATOM 167 O SER A 12 -8.929 -7.962 -4.269 1.00 0.00 O ATOM 168 CB SER A 12 -8.974 -5.912 -6.816 1.00 0.00 C ATOM 169 OG SER A 12 -7.835 -5.803 -7.652 1.00 0.00 O ATOM 0 H SER A 12 -7.222 -4.387 -5.997 1.00 0.00 H new ATOM 0 HA SER A 12 -9.448 -5.534 -4.752 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.486 -6.853 -7.015 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.677 -5.111 -7.048 1.00 0.00 H new ATOM 0 HG SER A 12 -8.112 -5.852 -8.591 1.00 0.00 H new ATOM 175 N THR A 13 -6.880 -7.553 -5.101 1.00 0.00 N ATOM 176 CA THR A 13 -6.338 -8.843 -4.689 1.00 0.00 C ATOM 177 C THR A 13 -6.395 -8.998 -3.173 1.00 0.00 C ATOM 178 O THR A 13 -6.894 -9.997 -2.658 1.00 0.00 O ATOM 179 CB THR A 13 -4.895 -8.993 -5.174 1.00 0.00 C ATOM 180 OG1 THR A 13 -4.821 -8.841 -6.581 1.00 0.00 O ATOM 181 CG2 THR A 13 -4.283 -10.333 -4.825 1.00 0.00 C ATOM 0 H THR A 13 -6.214 -6.950 -5.584 1.00 0.00 H new ATOM 0 HA THR A 13 -6.949 -9.625 -5.140 1.00 0.00 H new ATOM 0 HB THR A 13 -4.335 -8.211 -4.662 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.890 -8.938 -6.872 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.259 -10.374 -5.198 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.280 -10.461 -3.743 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.868 -11.131 -5.283 1.00 0.00 H new ATOM 189 N CYS A 14 -5.878 -8.000 -2.465 1.00 0.00 N ATOM 190 CA CYS A 14 -5.867 -8.018 -1.010 1.00 0.00 C ATOM 191 C CYS A 14 -7.250 -7.708 -0.445 1.00 0.00 C ATOM 192 O CYS A 14 -7.580 -8.108 0.671 1.00 0.00 O ATOM 193 CB CYS A 14 -4.852 -7.004 -0.490 1.00 0.00 C ATOM 194 SG CYS A 14 -3.115 -7.492 -0.742 1.00 0.00 S ATOM 0 H CYS A 14 -5.460 -7.166 -2.878 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.584 -9.018 -0.682 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.025 -6.048 -0.984 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.023 -6.848 0.575 1.00 0.00 H new ATOM 0 HG CYS A 14 -2.365 -6.431 -0.762 1.00 0.00 H new ATOM 199 N ASP A 15 -8.055 -6.989 -1.226 1.00 0.00 N ATOM 200 CA ASP A 15 -9.405 -6.616 -0.810 1.00 0.00 C ATOM 201 C ASP A 15 -9.367 -5.489 0.217 1.00 0.00 C ATOM 202 O ASP A 15 -10.135 -5.487 1.180 1.00 0.00 O ATOM 203 CB ASP A 15 -10.147 -7.826 -0.233 1.00 0.00 C ATOM 204 CG ASP A 15 -11.638 -7.772 -0.501 1.00 0.00 C ATOM 205 OD1 ASP A 15 -12.235 -6.689 -0.320 1.00 0.00 O ATOM 206 OD2 ASP A 15 -12.209 -8.811 -0.891 1.00 0.00 O ATOM 0 H ASP A 15 -7.794 -6.653 -2.153 1.00 0.00 H new ATOM 0 HA ASP A 15 -9.940 -6.263 -1.692 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.736 -8.739 -0.663 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -9.976 -7.875 0.842 1.00 0.00 H new ATOM 211 N ILE A 16 -8.471 -4.530 0.003 1.00 0.00 N ATOM 212 CA ILE A 16 -8.336 -3.395 0.909 1.00 0.00 C ATOM 213 C ILE A 16 -8.118 -2.100 0.133 1.00 0.00 C ATOM 214 O ILE A 16 -7.756 -2.123 -1.042 1.00 0.00 O ATOM 215 CB ILE A 16 -7.166 -3.587 1.896 1.00 0.00 C ATOM 216 CG1 ILE A 16 -7.082 -5.045 2.356 1.00 0.00 C ATOM 217 CG2 ILE A 16 -7.323 -2.659 3.091 1.00 0.00 C ATOM 218 CD1 ILE A 16 -8.268 -5.489 3.184 1.00 0.00 C ATOM 0 H ILE A 16 -7.828 -4.517 -0.789 1.00 0.00 H new ATOM 0 HA ILE A 16 -9.267 -3.333 1.473 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.238 -3.337 1.383 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -6.999 -5.689 1.481 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -6.171 -5.181 2.939 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.490 -2.806 3.778 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -7.333 -1.624 2.749 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -8.259 -2.881 3.603 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -8.139 -6.532 3.474 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -8.340 -4.870 4.078 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -9.181 -5.386 2.597 1.00 0.00 H new ATOM 230 N SER A 17 -8.338 -0.973 0.802 1.00 0.00 N ATOM 231 CA SER A 17 -8.165 0.334 0.179 1.00 0.00 C ATOM 232 C SER A 17 -7.377 1.269 1.090 1.00 0.00 C ATOM 233 O SER A 17 -7.250 1.022 2.289 1.00 0.00 O ATOM 234 CB SER A 17 -9.527 0.951 -0.147 1.00 0.00 C ATOM 235 OG SER A 17 -9.414 2.344 -0.383 1.00 0.00 O ATOM 0 H SER A 17 -8.637 -0.939 1.777 1.00 0.00 H new ATOM 0 HA SER A 17 -7.605 0.197 -0.746 1.00 0.00 H new ATOM 0 HB2 SER A 17 -9.949 0.463 -1.026 1.00 0.00 H new ATOM 0 HB3 SER A 17 -10.217 0.774 0.678 1.00 0.00 H new ATOM 0 HG SER A 17 -10.298 2.713 -0.591 1.00 0.00 H new ATOM 241 N PHE A 18 -6.851 2.343 0.513 1.00 0.00 N ATOM 242 CA PHE A 18 -6.076 3.316 1.274 1.00 0.00 C ATOM 243 C PHE A 18 -6.449 4.742 0.883 1.00 0.00 C ATOM 244 O PHE A 18 -6.518 5.074 -0.300 1.00 0.00 O ATOM 245 CB PHE A 18 -4.579 3.090 1.055 1.00 0.00 C ATOM 246 CG PHE A 18 -4.169 1.648 1.156 1.00 0.00 C ATOM 247 CD1 PHE A 18 -3.932 1.067 2.392 1.00 0.00 C ATOM 248 CD2 PHE A 18 -4.024 0.874 0.017 1.00 0.00 C ATOM 249 CE1 PHE A 18 -3.557 -0.260 2.488 1.00 0.00 C ATOM 250 CE2 PHE A 18 -3.649 -0.453 0.107 1.00 0.00 C ATOM 251 CZ PHE A 18 -3.415 -1.020 1.345 1.00 0.00 C ATOM 0 H PHE A 18 -6.947 2.562 -0.479 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.308 3.178 2.330 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.302 3.470 0.072 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.021 3.670 1.790 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.042 1.657 3.290 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.206 1.313 -0.953 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.375 -0.702 3.457 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -3.539 -1.046 -0.789 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.121 -2.057 1.418 1.00 0.00 H new ATOM 261 N ASN A 19 -6.691 5.580 1.885 1.00 0.00 N ATOM 262 CA ASN A 19 -7.057 6.972 1.646 1.00 0.00 C ATOM 263 C ASN A 19 -5.867 7.766 1.116 1.00 0.00 C ATOM 264 O ASN A 19 -6.034 8.741 0.384 1.00 0.00 O ATOM 265 CB ASN A 19 -7.580 7.612 2.933 1.00 0.00 C ATOM 266 CG ASN A 19 -8.643 6.767 3.608 1.00 0.00 C ATOM 267 OD1 ASN A 19 -8.421 6.215 4.685 1.00 0.00 O ATOM 268 ND2 ASN A 19 -9.806 6.664 2.977 1.00 0.00 N ATOM 0 H ASN A 19 -6.640 5.320 2.870 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.845 6.989 0.893 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -6.750 7.766 3.622 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.992 8.595 2.705 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.560 6.110 3.384 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.946 7.139 2.085 1.00 0.00 H new ATOM 275 N TYR A 20 -4.664 7.342 1.492 1.00 0.00 N ATOM 276 CA TYR A 20 -3.446 8.014 1.055 1.00 0.00 C ATOM 277 C TYR A 20 -2.767 7.236 -0.065 1.00 0.00 C ATOM 278 O TYR A 20 -2.494 6.043 0.070 1.00 0.00 O ATOM 279 CB TYR A 20 -2.481 8.182 2.232 1.00 0.00 C ATOM 280 CG TYR A 20 -3.136 8.728 3.480 1.00 0.00 C ATOM 281 CD1 TYR A 20 -3.251 10.097 3.685 1.00 0.00 C ATOM 282 CD2 TYR A 20 -3.639 7.875 4.453 1.00 0.00 C ATOM 283 CE1 TYR A 20 -3.850 10.601 4.824 1.00 0.00 C ATOM 284 CE2 TYR A 20 -4.239 8.370 5.596 1.00 0.00 C ATOM 285 CZ TYR A 20 -4.342 9.733 5.776 1.00 0.00 C ATOM 286 OH TYR A 20 -4.938 10.231 6.912 1.00 0.00 O ATOM 0 H TYR A 20 -4.507 6.537 2.098 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.721 8.998 0.675 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.030 7.217 2.461 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.672 8.849 1.935 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.866 10.779 2.942 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.560 6.807 4.315 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.932 11.668 4.968 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.625 7.693 6.344 1.00 0.00 H new ATOM 0 HH TYR A 20 -5.231 9.488 7.480 1.00 0.00 H new ATOM 296 N VAL A 21 -2.496 7.918 -1.174 1.00 0.00 N ATOM 297 CA VAL A 21 -1.848 7.290 -2.319 1.00 0.00 C ATOM 298 C VAL A 21 -0.507 6.684 -1.923 1.00 0.00 C ATOM 299 O VAL A 21 -0.133 5.613 -2.403 1.00 0.00 O ATOM 300 CB VAL A 21 -1.625 8.298 -3.462 1.00 0.00 C ATOM 301 CG1 VAL A 21 -1.140 7.586 -4.716 1.00 0.00 C ATOM 302 CG2 VAL A 21 -2.901 9.077 -3.743 1.00 0.00 C ATOM 0 H VAL A 21 -2.715 8.906 -1.303 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.514 6.501 -2.667 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.855 9.005 -3.153 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.988 8.315 -5.512 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.199 7.078 -4.505 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.885 6.855 -5.030 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.724 9.784 -4.553 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.693 8.386 -4.031 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.201 9.620 -2.847 1.00 0.00 H new ATOM 312 N LYS A 22 0.211 7.372 -1.040 1.00 0.00 N ATOM 313 CA LYS A 22 1.509 6.897 -0.574 1.00 0.00 C ATOM 314 C LYS A 22 1.395 5.488 -0.001 1.00 0.00 C ATOM 315 O LYS A 22 2.325 4.688 -0.098 1.00 0.00 O ATOM 316 CB LYS A 22 2.077 7.847 0.482 1.00 0.00 C ATOM 317 CG LYS A 22 1.057 8.276 1.526 1.00 0.00 C ATOM 318 CD LYS A 22 0.897 9.788 1.567 1.00 0.00 C ATOM 319 CE LYS A 22 1.981 10.439 2.411 1.00 0.00 C ATOM 320 NZ LYS A 22 1.915 11.925 2.349 1.00 0.00 N ATOM 0 H LYS A 22 -0.084 8.260 -0.633 1.00 0.00 H new ATOM 0 HA LYS A 22 2.187 6.871 -1.427 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.915 7.362 0.983 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.472 8.734 -0.014 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.095 7.814 1.306 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.367 7.916 2.507 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.935 10.187 0.553 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -0.083 10.041 1.973 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.879 10.114 3.446 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.959 10.104 2.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.670 12.331 2.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.037 12.237 1.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.991 12.246 2.702 1.00 0.00 H new ATOM 334 N THR A 23 0.243 5.195 0.592 1.00 0.00 N ATOM 335 CA THR A 23 -0.003 3.883 1.178 1.00 0.00 C ATOM 336 C THR A 23 -0.038 2.810 0.097 1.00 0.00 C ATOM 337 O THR A 23 0.614 1.772 0.217 1.00 0.00 O ATOM 338 CB THR A 23 -1.323 3.888 1.945 1.00 0.00 C ATOM 339 OG1 THR A 23 -1.455 5.071 2.712 1.00 0.00 O ATOM 340 CG2 THR A 23 -1.475 2.711 2.885 1.00 0.00 C ATOM 0 H THR A 23 -0.535 5.849 0.680 1.00 0.00 H new ATOM 0 HA THR A 23 0.811 3.658 1.867 1.00 0.00 H new ATOM 0 HB THR A 23 -2.099 3.825 1.182 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.308 5.055 3.194 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.435 2.777 3.398 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.430 1.783 2.316 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.670 2.725 3.619 1.00 0.00 H new ATOM 348 N TYR A 24 -0.801 3.069 -0.961 1.00 0.00 N ATOM 349 CA TYR A 24 -0.919 2.127 -2.065 1.00 0.00 C ATOM 350 C TYR A 24 0.442 1.873 -2.698 1.00 0.00 C ATOM 351 O TYR A 24 0.723 0.772 -3.172 1.00 0.00 O ATOM 352 CB TYR A 24 -1.895 2.657 -3.117 1.00 0.00 C ATOM 353 CG TYR A 24 -2.531 1.572 -3.957 1.00 0.00 C ATOM 354 CD1 TYR A 24 -3.095 0.450 -3.364 1.00 0.00 C ATOM 355 CD2 TYR A 24 -2.568 1.672 -5.342 1.00 0.00 C ATOM 356 CE1 TYR A 24 -3.677 -0.543 -4.128 1.00 0.00 C ATOM 357 CE2 TYR A 24 -3.148 0.682 -6.113 1.00 0.00 C ATOM 358 CZ TYR A 24 -3.701 -0.422 -5.502 1.00 0.00 C ATOM 359 OH TYR A 24 -4.281 -1.409 -6.266 1.00 0.00 O ATOM 0 H TYR A 24 -1.346 3.924 -1.075 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.303 1.186 -1.672 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.680 3.225 -2.618 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.368 3.350 -3.773 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -3.078 0.352 -2.289 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -2.137 2.537 -5.824 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.111 -1.410 -3.652 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -3.168 0.774 -7.189 1.00 0.00 H new ATOM 0 HH TYR A 24 -5.250 -1.410 -6.119 1.00 0.00 H new ATOM 369 N LEU A 25 1.288 2.896 -2.690 1.00 0.00 N ATOM 370 CA LEU A 25 2.625 2.781 -3.253 1.00 0.00 C ATOM 371 C LEU A 25 3.482 1.871 -2.385 1.00 0.00 C ATOM 372 O LEU A 25 4.027 0.874 -2.856 1.00 0.00 O ATOM 373 CB LEU A 25 3.275 4.161 -3.377 1.00 0.00 C ATOM 374 CG LEU A 25 3.110 4.834 -4.741 1.00 0.00 C ATOM 375 CD1 LEU A 25 3.098 6.346 -4.592 1.00 0.00 C ATOM 376 CD2 LEU A 25 4.218 4.397 -5.687 1.00 0.00 C ATOM 0 H LEU A 25 1.071 3.813 -2.300 1.00 0.00 H new ATOM 0 HA LEU A 25 2.546 2.346 -4.249 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.853 4.814 -2.613 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.339 4.065 -3.162 1.00 0.00 H new ATOM 0 HG LEU A 25 2.155 4.525 -5.165 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.980 6.807 -5.572 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.269 6.642 -3.950 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.037 6.675 -4.147 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.086 4.885 -6.653 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.185 4.677 -5.269 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.179 3.316 -5.819 1.00 0.00 H new ATOM 388 N ALA A 26 3.585 2.220 -1.111 1.00 0.00 N ATOM 389 CA ALA A 26 4.360 1.436 -0.166 1.00 0.00 C ATOM 390 C ALA A 26 3.766 0.041 0.000 1.00 0.00 C ATOM 391 O ALA A 26 4.437 -0.880 0.466 1.00 0.00 O ATOM 392 CB ALA A 26 4.434 2.147 1.177 1.00 0.00 C ATOM 0 H ALA A 26 3.139 3.044 -0.709 1.00 0.00 H new ATOM 0 HA ALA A 26 5.371 1.329 -0.560 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.018 1.547 1.875 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.910 3.119 1.048 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.427 2.285 1.572 1.00 0.00 H new ATOM 398 N HIS A 27 2.502 -0.107 -0.389 1.00 0.00 N ATOM 399 CA HIS A 27 1.814 -1.387 -0.288 1.00 0.00 C ATOM 400 C HIS A 27 2.325 -2.360 -1.344 1.00 0.00 C ATOM 401 O HIS A 27 2.840 -3.429 -1.018 1.00 0.00 O ATOM 402 CB HIS A 27 0.303 -1.188 -0.441 1.00 0.00 C ATOM 403 CG HIS A 27 -0.481 -2.463 -0.411 1.00 0.00 C ATOM 404 ND1 HIS A 27 -1.080 -2.971 0.720 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.763 -3.339 -1.409 1.00 0.00 C ATOM 406 CE1 HIS A 27 -1.692 -4.115 0.384 1.00 0.00 C ATOM 407 NE2 HIS A 27 -1.530 -4.383 -0.898 1.00 0.00 N ATOM 0 H HIS A 27 1.934 0.646 -0.777 1.00 0.00 H new ATOM 0 HA HIS A 27 2.018 -1.810 0.696 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.051 -0.536 0.358 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.107 -0.674 -1.382 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -1.061 -2.551 1.649 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.443 -3.242 -2.436 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.245 -4.736 1.072 1.00 0.00 H new ATOM 415 N LYS A 28 2.184 -1.984 -2.610 1.00 0.00 N ATOM 416 CA LYS A 28 2.639 -2.830 -3.708 1.00 0.00 C ATOM 417 C LYS A 28 4.158 -2.984 -3.686 1.00 0.00 C ATOM 418 O LYS A 28 4.709 -3.873 -4.334 1.00 0.00 O ATOM 419 CB LYS A 28 2.191 -2.247 -5.050 1.00 0.00 C ATOM 420 CG LYS A 28 2.618 -0.803 -5.260 1.00 0.00 C ATOM 421 CD LYS A 28 3.834 -0.707 -6.167 1.00 0.00 C ATOM 422 CE LYS A 28 3.452 -0.855 -7.631 1.00 0.00 C ATOM 423 NZ LYS A 28 3.800 -2.202 -8.163 1.00 0.00 N ATOM 0 H LYS A 28 1.760 -1.103 -2.901 1.00 0.00 H new ATOM 0 HA LYS A 28 2.192 -3.816 -3.582 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.598 -2.858 -5.856 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.105 -2.310 -5.119 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.793 -0.238 -5.695 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.844 -0.346 -4.297 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.328 0.253 -6.014 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.552 -1.482 -5.897 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.381 -0.685 -7.746 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.961 -0.090 -8.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.964 -2.139 -9.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.662 -2.548 -7.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.017 -2.861 -7.977 1.00 0.00 H new ATOM 437 N GLN A 29 4.830 -2.112 -2.938 1.00 0.00 N ATOM 438 CA GLN A 29 6.283 -2.154 -2.836 1.00 0.00 C ATOM 439 C GLN A 29 6.746 -3.417 -2.115 1.00 0.00 C ATOM 440 O GLN A 29 7.411 -4.269 -2.705 1.00 0.00 O ATOM 441 CB GLN A 29 6.798 -0.912 -2.102 1.00 0.00 C ATOM 442 CG GLN A 29 7.634 0.007 -2.978 1.00 0.00 C ATOM 443 CD GLN A 29 6.786 0.903 -3.858 1.00 0.00 C ATOM 444 OE1 GLN A 29 6.202 0.452 -4.844 1.00 0.00 O ATOM 445 NE2 GLN A 29 6.714 2.182 -3.507 1.00 0.00 N ATOM 0 H GLN A 29 4.390 -1.369 -2.395 1.00 0.00 H new ATOM 0 HA GLN A 29 6.693 -2.168 -3.846 1.00 0.00 H new ATOM 0 HB2 GLN A 29 5.948 -0.353 -1.710 1.00 0.00 H new ATOM 0 HB3 GLN A 29 7.395 -1.227 -1.246 1.00 0.00 H new ATOM 0 HG2 GLN A 29 8.272 0.624 -2.346 1.00 0.00 H new ATOM 0 HG3 GLN A 29 8.292 -0.594 -3.605 1.00 0.00 H new ATOM 0 HE21 GLN A 29 7.214 2.513 -2.682 1.00 0.00 H new ATOM 0 HE22 GLN A 29 6.159 2.833 -4.062 1.00 0.00 H new ATOM 454 N PHE A 30 6.404 -3.529 -0.833 1.00 0.00 N ATOM 455 CA PHE A 30 6.801 -4.688 -0.039 1.00 0.00 C ATOM 456 C PHE A 30 5.740 -5.071 0.990 1.00 0.00 C ATOM 457 O PHE A 30 6.017 -5.825 1.923 1.00 0.00 O ATOM 458 CB PHE A 30 8.120 -4.409 0.678 1.00 0.00 C ATOM 459 CG PHE A 30 8.346 -2.958 1.004 1.00 0.00 C ATOM 460 CD1 PHE A 30 7.500 -2.290 1.875 1.00 0.00 C ATOM 461 CD2 PHE A 30 9.404 -2.265 0.438 1.00 0.00 C ATOM 462 CE1 PHE A 30 7.704 -0.957 2.176 1.00 0.00 C ATOM 463 CE2 PHE A 30 9.613 -0.931 0.735 1.00 0.00 C ATOM 464 CZ PHE A 30 8.762 -0.277 1.604 1.00 0.00 C ATOM 0 H PHE A 30 5.856 -2.835 -0.325 1.00 0.00 H new ATOM 0 HA PHE A 30 6.920 -5.523 -0.729 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.148 -4.987 1.602 1.00 0.00 H new ATOM 0 HB3 PHE A 30 8.942 -4.763 0.055 1.00 0.00 H new ATOM 0 HD1 PHE A 30 6.671 -2.818 2.324 1.00 0.00 H new ATOM 0 HD2 PHE A 30 10.072 -2.772 -0.242 1.00 0.00 H new ATOM 0 HE1 PHE A 30 7.038 -0.448 2.857 1.00 0.00 H new ATOM 0 HE2 PHE A 30 10.441 -0.401 0.288 1.00 0.00 H new ATOM 0 HZ PHE A 30 8.923 0.765 1.836 1.00 0.00 H new ATOM 474 N TYR A 31 4.529 -4.556 0.822 1.00 0.00 N ATOM 475 CA TYR A 31 3.441 -4.860 1.747 1.00 0.00 C ATOM 476 C TYR A 31 2.421 -5.794 1.101 1.00 0.00 C ATOM 477 O TYR A 31 1.650 -6.460 1.792 1.00 0.00 O ATOM 478 CB TYR A 31 2.756 -3.572 2.206 1.00 0.00 C ATOM 479 CG TYR A 31 2.528 -3.505 3.699 1.00 0.00 C ATOM 480 CD1 TYR A 31 3.564 -3.183 4.565 1.00 0.00 C ATOM 481 CD2 TYR A 31 1.275 -3.766 4.242 1.00 0.00 C ATOM 482 CE1 TYR A 31 3.360 -3.123 5.931 1.00 0.00 C ATOM 483 CE2 TYR A 31 1.063 -3.707 5.606 1.00 0.00 C ATOM 484 CZ TYR A 31 2.108 -3.384 6.446 1.00 0.00 C ATOM 485 OH TYR A 31 1.900 -3.325 7.804 1.00 0.00 O ATOM 0 H TYR A 31 4.274 -3.929 0.059 1.00 0.00 H new ATOM 0 HA TYR A 31 3.867 -5.363 2.615 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.363 -2.719 1.901 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.797 -3.479 1.696 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.546 -2.976 4.165 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.454 -4.019 3.587 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.177 -2.873 6.591 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.084 -3.913 6.012 1.00 0.00 H new ATOM 0 HH TYR A 31 0.963 -3.534 8.001 1.00 0.00 H new ATOM 495 N CYS A 32 2.425 -5.838 -0.226 1.00 0.00 N ATOM 496 CA CYS A 32 1.506 -6.687 -0.969 1.00 0.00 C ATOM 497 C CYS A 32 2.109 -8.066 -1.204 1.00 0.00 C ATOM 498 O CYS A 32 3.326 -8.242 -1.141 1.00 0.00 O ATOM 499 CB CYS A 32 1.155 -6.033 -2.305 1.00 0.00 C ATOM 500 SG CYS A 32 -0.300 -6.758 -3.129 1.00 0.00 S ATOM 0 H CYS A 32 3.058 -5.292 -0.810 1.00 0.00 H new ATOM 0 HA CYS A 32 0.597 -6.808 -0.379 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.974 -4.971 -2.141 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.013 -6.111 -2.972 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.220 -7.006 -2.245 1.00 0.00 H new