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= 0.403 USER MOD Set 1.2: A 14 CYS SG : rot 150:sc= 1.05 USER MOD Set 1.3: A 27 HIS : no HE2:sc= -1.28 K(o=0.57,f=-0.89) USER MOD Set 1.4: A 32 CYS SG : rot 40:sc= 0.39 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= -0.0224 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot -89:sc= 0.0108 USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.016) 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= -0.629 USER MOD Single : A 24 TYR OH : rot 59:sc= 0.315 USER MOD Single : A 28 LYS NZ :NH3+ 179:sc= 0 (180deg=-6.55e-05) USER MOD Single : A 29 GLN : amide:sc= -3.04! C(o=-3!,f=-4.2!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N TYR A 10 -6.432 1.169 -4.069 1.00 0.00 N ATOM 134 CA TYR A 10 -7.331 0.064 -3.763 1.00 0.00 C ATOM 135 C TYR A 10 -6.802 -1.242 -4.349 1.00 0.00 C ATOM 136 O TYR A 10 -6.816 -1.440 -5.563 1.00 0.00 O ATOM 137 CB TYR A 10 -8.732 0.353 -4.310 1.00 0.00 C ATOM 138 CG TYR A 10 -9.721 -0.767 -4.076 1.00 0.00 C ATOM 139 CD1 TYR A 10 -9.982 -1.234 -2.794 1.00 0.00 C ATOM 140 CD2 TYR A 10 -10.393 -1.358 -5.139 1.00 0.00 C ATOM 141 CE1 TYR A 10 -10.885 -2.259 -2.578 1.00 0.00 C ATOM 142 CE2 TYR A 10 -11.297 -2.382 -4.931 1.00 0.00 C ATOM 143 CZ TYR A 10 -11.540 -2.828 -3.648 1.00 0.00 C ATOM 144 OH TYR A 10 -12.439 -3.848 -3.436 1.00 0.00 O ATOM 0 HA TYR A 10 -7.387 -0.040 -2.679 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.112 1.264 -3.847 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.661 0.545 -5.381 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -9.472 -0.789 -1.952 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -10.206 -1.011 -6.144 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -11.076 -2.612 -1.575 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.811 -2.831 -5.768 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.814 -4.137 -4.294 1.00 0.00 H new ATOM 154 N CYS A 11 -6.336 -2.131 -3.476 1.00 0.00 N ATOM 155 CA CYS A 11 -5.803 -3.417 -3.911 1.00 0.00 C ATOM 156 C CYS A 11 -6.923 -4.439 -4.082 1.00 0.00 C ATOM 157 O CYS A 11 -7.441 -4.976 -3.104 1.00 0.00 O ATOM 158 CB CYS A 11 -4.773 -3.934 -2.904 1.00 0.00 C ATOM 159 SG CYS A 11 -3.653 -5.205 -3.576 1.00 0.00 S ATOM 0 H CYS A 11 -6.317 -1.985 -2.467 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.316 -3.273 -4.875 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.179 -3.094 -2.544 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.298 -4.346 -2.042 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.395 -6.087 -2.656 1.00 0.00 H new ATOM 164 N SER A 12 -7.293 -4.699 -5.332 1.00 0.00 N ATOM 165 CA SER A 12 -8.352 -5.655 -5.633 1.00 0.00 C ATOM 166 C SER A 12 -7.991 -7.049 -5.129 1.00 0.00 C ATOM 167 O SER A 12 -8.847 -7.784 -4.638 1.00 0.00 O ATOM 168 CB SER A 12 -8.616 -5.698 -7.139 1.00 0.00 C ATOM 169 OG SER A 12 -7.591 -6.404 -7.817 1.00 0.00 O ATOM 0 H SER A 12 -6.875 -4.261 -6.153 1.00 0.00 H new ATOM 0 HA SER A 12 -9.257 -5.327 -5.120 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.577 -6.175 -7.329 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.681 -4.682 -7.529 1.00 0.00 H new ATOM 0 HG SER A 12 -7.784 -6.419 -8.778 1.00 0.00 H new ATOM 175 N THR A 13 -6.717 -7.406 -5.254 1.00 0.00 N ATOM 176 CA THR A 13 -6.243 -8.713 -4.811 1.00 0.00 C ATOM 177 C THR A 13 -6.430 -8.876 -3.307 1.00 0.00 C ATOM 178 O THR A 13 -7.008 -9.859 -2.845 1.00 0.00 O ATOM 179 CB THR A 13 -4.769 -8.896 -5.177 1.00 0.00 C ATOM 180 OG1 THR A 13 -4.573 -8.720 -6.569 1.00 0.00 O ATOM 181 CG2 THR A 13 -4.225 -10.258 -4.805 1.00 0.00 C ATOM 0 H THR A 13 -5.995 -6.810 -5.658 1.00 0.00 H new ATOM 0 HA THR A 13 -6.832 -9.477 -5.318 1.00 0.00 H new ATOM 0 HB THR A 13 -4.232 -8.140 -4.604 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.624 -8.839 -6.783 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.175 -10.321 -5.092 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.317 -10.405 -3.729 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.791 -11.030 -5.326 1.00 0.00 H new ATOM 189 N CYS A 14 -5.935 -7.904 -2.547 1.00 0.00 N ATOM 190 CA CYS A 14 -6.044 -7.934 -1.097 1.00 0.00 C ATOM 191 C CYS A 14 -7.463 -7.599 -0.647 1.00 0.00 C ATOM 192 O CYS A 14 -7.895 -8.003 0.432 1.00 0.00 O ATOM 193 CB CYS A 14 -5.056 -6.945 -0.484 1.00 0.00 C ATOM 194 SG CYS A 14 -3.314 -7.472 -0.585 1.00 0.00 S ATOM 0 H CYS A 14 -5.453 -7.084 -2.915 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.808 -8.942 -0.756 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.163 -5.983 -0.986 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.317 -6.789 0.563 1.00 0.00 H new ATOM 0 HG CYS A 14 -2.547 -6.425 -0.656 1.00 0.00 H new ATOM 199 N ASP A 15 -8.184 -6.853 -1.483 1.00 0.00 N ATOM 200 CA ASP A 15 -9.556 -6.457 -1.176 1.00 0.00 C ATOM 201 C ASP A 15 -9.581 -5.358 -0.118 1.00 0.00 C ATOM 202 O ASP A 15 -10.433 -5.355 0.770 1.00 0.00 O ATOM 203 CB ASP A 15 -10.373 -7.662 -0.698 1.00 0.00 C ATOM 204 CG ASP A 15 -11.859 -7.488 -0.942 1.00 0.00 C ATOM 205 OD1 ASP A 15 -12.225 -6.675 -1.817 1.00 0.00 O ATOM 206 OD2 ASP A 15 -12.656 -8.164 -0.259 1.00 0.00 O ATOM 0 H ASP A 15 -7.839 -6.511 -2.380 1.00 0.00 H new ATOM 0 HA ASP A 15 -10.004 -6.069 -2.091 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -10.026 -8.559 -1.211 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -10.198 -7.816 0.367 1.00 0.00 H new ATOM 211 N ILE A 16 -8.640 -4.425 -0.223 1.00 0.00 N ATOM 212 CA ILE A 16 -8.553 -3.318 0.724 1.00 0.00 C ATOM 213 C ILE A 16 -8.232 -2.011 0.007 1.00 0.00 C ATOM 214 O ILE A 16 -7.783 -2.014 -1.140 1.00 0.00 O ATOM 215 CB ILE A 16 -7.480 -3.573 1.801 1.00 0.00 C ATOM 216 CG1 ILE A 16 -7.485 -5.042 2.231 1.00 0.00 C ATOM 217 CG2 ILE A 16 -7.707 -2.665 3.002 1.00 0.00 C ATOM 218 CD1 ILE A 16 -8.757 -5.463 2.934 1.00 0.00 C ATOM 0 H ILE A 16 -7.928 -4.413 -0.953 1.00 0.00 H new ATOM 0 HA ILE A 16 -9.527 -3.241 1.207 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.503 -3.345 1.374 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.341 -5.670 1.352 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -6.638 -5.221 2.893 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.941 -2.857 3.753 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -7.652 -1.623 2.686 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -8.691 -2.864 3.427 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -8.689 -6.515 3.209 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -8.893 -4.861 3.832 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -9.607 -5.316 2.267 1.00 0.00 H new ATOM 230 N SER A 17 -8.464 -0.895 0.689 1.00 0.00 N ATOM 231 CA SER A 17 -8.200 0.422 0.118 1.00 0.00 C ATOM 232 C SER A 17 -7.458 1.306 1.116 1.00 0.00 C ATOM 233 O SER A 17 -7.464 1.040 2.318 1.00 0.00 O ATOM 234 CB SER A 17 -9.509 1.094 -0.305 1.00 0.00 C ATOM 235 OG SER A 17 -10.631 0.391 0.201 1.00 0.00 O ATOM 0 H SER A 17 -8.835 -0.875 1.639 1.00 0.00 H new ATOM 0 HA SER A 17 -7.571 0.289 -0.762 1.00 0.00 H new ATOM 0 HB2 SER A 17 -9.527 2.122 0.057 1.00 0.00 H new ATOM 0 HB3 SER A 17 -9.564 1.138 -1.393 1.00 0.00 H new ATOM 0 HG SER A 17 -10.901 -0.299 -0.440 1.00 0.00 H new ATOM 241 N PHE A 18 -6.823 2.357 0.610 1.00 0.00 N ATOM 242 CA PHE A 18 -6.077 3.279 1.459 1.00 0.00 C ATOM 243 C PHE A 18 -6.443 4.727 1.145 1.00 0.00 C ATOM 244 O PHE A 18 -6.440 5.142 -0.013 1.00 0.00 O ATOM 245 CB PHE A 18 -4.573 3.070 1.276 1.00 0.00 C ATOM 246 CG PHE A 18 -4.159 1.626 1.316 1.00 0.00 C ATOM 247 CD1 PHE A 18 -4.518 0.818 2.383 1.00 0.00 C ATOM 248 CD2 PHE A 18 -3.411 1.077 0.287 1.00 0.00 C ATOM 249 CE1 PHE A 18 -4.139 -0.510 2.422 1.00 0.00 C ATOM 250 CE2 PHE A 18 -3.029 -0.250 0.320 1.00 0.00 C ATOM 251 CZ PHE A 18 -3.393 -1.045 1.390 1.00 0.00 C ATOM 0 H PHE A 18 -6.810 2.592 -0.382 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.342 3.073 2.496 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.268 3.501 0.322 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.041 3.614 2.057 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.101 1.231 3.193 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.123 1.694 -0.551 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -4.426 -1.129 3.259 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.447 -0.666 -0.489 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.095 -2.083 1.419 1.00 0.00 H new ATOM 261 N ASN A 19 -6.754 5.492 2.186 1.00 0.00 N ATOM 262 CA ASN A 19 -7.119 6.894 2.022 1.00 0.00 C ATOM 263 C ASN A 19 -5.958 7.693 1.438 1.00 0.00 C ATOM 264 O ASN A 19 -6.165 8.684 0.737 1.00 0.00 O ATOM 265 CB ASN A 19 -7.543 7.492 3.364 1.00 0.00 C ATOM 266 CG ASN A 19 -9.030 7.348 3.618 1.00 0.00 C ATOM 267 OD1 ASN A 19 -9.595 6.264 3.469 1.00 0.00 O ATOM 268 ND2 ASN A 19 -9.674 8.444 4.003 1.00 0.00 N ATOM 0 H ASN A 19 -6.761 5.165 3.152 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.958 6.947 1.328 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -6.991 7.003 4.167 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.274 8.548 3.389 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.676 8.408 4.188 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.166 9.322 4.114 1.00 0.00 H new ATOM 275 N TYR A 20 -4.738 7.257 1.733 1.00 0.00 N ATOM 276 CA TYR A 20 -3.544 7.931 1.238 1.00 0.00 C ATOM 277 C TYR A 20 -2.904 7.140 0.103 1.00 0.00 C ATOM 278 O TYR A 20 -2.622 5.950 0.244 1.00 0.00 O ATOM 279 CB TYR A 20 -2.536 8.123 2.372 1.00 0.00 C ATOM 280 CG TYR A 20 -3.151 8.661 3.645 1.00 0.00 C ATOM 281 CD1 TYR A 20 -3.920 7.846 4.466 1.00 0.00 C ATOM 282 CD2 TYR A 20 -2.962 9.983 4.026 1.00 0.00 C ATOM 283 CE1 TYR A 20 -4.483 8.334 5.630 1.00 0.00 C ATOM 284 CE2 TYR A 20 -3.522 10.479 5.188 1.00 0.00 C ATOM 285 CZ TYR A 20 -4.282 9.650 5.986 1.00 0.00 C ATOM 286 OH TYR A 20 -4.840 10.140 7.144 1.00 0.00 O ATOM 0 H TYR A 20 -4.550 6.439 2.313 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.840 8.907 0.854 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.056 7.168 2.586 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.754 8.805 2.040 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.081 6.814 4.190 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.367 10.635 3.403 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -5.078 7.687 6.258 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.365 11.510 5.469 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.601 11.085 7.248 1.00 0.00 H new ATOM 296 N VAL A 21 -2.676 7.809 -1.024 1.00 0.00 N ATOM 297 CA VAL A 21 -2.068 7.167 -2.183 1.00 0.00 C ATOM 298 C VAL A 21 -0.706 6.579 -1.831 1.00 0.00 C ATOM 299 O VAL A 21 -0.339 5.509 -2.314 1.00 0.00 O ATOM 300 CB VAL A 21 -1.902 8.157 -3.351 1.00 0.00 C ATOM 301 CG1 VAL A 21 -1.452 7.430 -4.608 1.00 0.00 C ATOM 302 CG2 VAL A 21 -3.199 8.913 -3.599 1.00 0.00 C ATOM 0 H VAL A 21 -2.903 8.794 -1.158 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.739 6.365 -2.490 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.132 8.881 -3.083 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.340 8.146 -5.422 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.496 6.940 -4.422 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.196 6.682 -4.882 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.062 9.608 -4.428 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.991 8.206 -3.845 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.474 9.468 -2.702 1.00 0.00 H new ATOM 312 N LYS A 22 0.036 7.285 -0.983 1.00 0.00 N ATOM 313 CA LYS A 22 1.357 6.827 -0.562 1.00 0.00 C ATOM 314 C LYS A 22 1.277 5.423 0.027 1.00 0.00 C ATOM 315 O LYS A 22 2.213 4.633 -0.092 1.00 0.00 O ATOM 316 CB LYS A 22 1.953 7.794 0.464 1.00 0.00 C ATOM 317 CG LYS A 22 3.447 8.018 0.291 1.00 0.00 C ATOM 318 CD LYS A 22 3.737 8.977 -0.852 1.00 0.00 C ATOM 319 CE LYS A 22 5.105 9.624 -0.701 1.00 0.00 C ATOM 320 NZ LYS A 22 5.017 10.975 -0.084 1.00 0.00 N ATOM 0 H LYS A 22 -0.253 8.174 -0.575 1.00 0.00 H new ATOM 0 HA LYS A 22 2.005 6.799 -1.438 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.439 8.752 0.389 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.765 7.409 1.466 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.866 8.415 1.216 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.940 7.064 0.101 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.689 8.441 -1.800 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.969 9.750 -0.884 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.742 8.986 -0.088 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.579 9.702 -1.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.971 11.381 0.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.430 11.592 -0.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.588 10.898 0.860 1.00 0.00 H new ATOM 334 N THR A 23 0.148 5.121 0.657 1.00 0.00 N ATOM 335 CA THR A 23 -0.067 3.813 1.261 1.00 0.00 C ATOM 336 C THR A 23 -0.102 2.728 0.192 1.00 0.00 C ATOM 337 O THR A 23 0.580 1.709 0.301 1.00 0.00 O ATOM 338 CB THR A 23 -1.375 3.804 2.048 1.00 0.00 C ATOM 339 OG1 THR A 23 -1.476 4.953 2.868 1.00 0.00 O ATOM 340 CG2 THR A 23 -1.533 2.588 2.935 1.00 0.00 C ATOM 0 H THR A 23 -0.634 5.767 0.763 1.00 0.00 H new ATOM 0 HA THR A 23 0.761 3.610 1.940 1.00 0.00 H new ATOM 0 HB THR A 23 -2.163 3.787 1.296 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.322 4.929 3.362 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.484 2.645 3.465 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.513 1.686 2.323 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.717 2.555 3.656 1.00 0.00 H new ATOM 348 N TYR A 24 -0.904 2.957 -0.844 1.00 0.00 N ATOM 349 CA TYR A 24 -1.029 2.001 -1.938 1.00 0.00 C ATOM 350 C TYR A 24 0.319 1.774 -2.602 1.00 0.00 C ATOM 351 O TYR A 24 0.641 0.662 -3.018 1.00 0.00 O ATOM 352 CB TYR A 24 -2.040 2.503 -2.968 1.00 0.00 C ATOM 353 CG TYR A 24 -2.543 1.424 -3.901 1.00 0.00 C ATOM 354 CD1 TYR A 24 -3.155 0.281 -3.406 1.00 0.00 C ATOM 355 CD2 TYR A 24 -2.403 1.550 -5.278 1.00 0.00 C ATOM 356 CE1 TYR A 24 -3.615 -0.708 -4.256 1.00 0.00 C ATOM 357 CE2 TYR A 24 -2.860 0.566 -6.134 1.00 0.00 C ATOM 358 CZ TYR A 24 -3.465 -0.559 -5.619 1.00 0.00 C ATOM 359 OH TYR A 24 -3.922 -1.541 -6.468 1.00 0.00 O ATOM 0 H TYR A 24 -1.476 3.795 -0.948 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.382 1.054 -1.529 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.889 2.944 -2.446 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.581 3.296 -3.558 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -3.274 0.162 -2.339 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.930 2.431 -5.686 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.089 -1.592 -3.855 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -2.743 0.679 -7.202 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.883 -1.672 -6.329 1.00 0.00 H new ATOM 369 N LEU A 25 1.107 2.837 -2.689 1.00 0.00 N ATOM 370 CA LEU A 25 2.428 2.753 -3.294 1.00 0.00 C ATOM 371 C LEU A 25 3.308 1.801 -2.498 1.00 0.00 C ATOM 372 O LEU A 25 3.719 0.753 -2.994 1.00 0.00 O ATOM 373 CB LEU A 25 3.075 4.140 -3.362 1.00 0.00 C ATOM 374 CG LEU A 25 3.793 4.454 -4.677 1.00 0.00 C ATOM 375 CD1 LEU A 25 2.851 5.155 -5.643 1.00 0.00 C ATOM 376 CD2 LEU A 25 5.026 5.307 -4.420 1.00 0.00 C ATOM 0 H LEU A 25 0.855 3.765 -2.349 1.00 0.00 H new ATOM 0 HA LEU A 25 2.322 2.370 -4.309 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.304 4.893 -3.198 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.790 4.232 -2.544 1.00 0.00 H new ATOM 0 HG LEU A 25 4.113 3.515 -5.129 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.378 5.371 -6.573 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.997 4.510 -5.851 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.502 6.087 -5.199 1.00 0.00 H new ATOM 0 HD21 LEU A 25 5.524 5.521 -5.366 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.729 6.243 -3.947 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.710 4.769 -3.763 1.00 0.00 H new ATOM 388 N ALA A 26 3.579 2.169 -1.255 1.00 0.00 N ATOM 389 CA ALA A 26 4.397 1.346 -0.376 1.00 0.00 C ATOM 390 C ALA A 26 3.801 -0.050 -0.216 1.00 0.00 C ATOM 391 O ALA A 26 4.493 -0.987 0.184 1.00 0.00 O ATOM 392 CB ALA A 26 4.551 2.017 0.981 1.00 0.00 C ATOM 0 H ALA A 26 3.244 3.034 -0.831 1.00 0.00 H new ATOM 0 HA ALA A 26 5.382 1.240 -0.831 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.165 1.391 1.629 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.030 2.988 0.855 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.569 2.153 1.433 1.00 0.00 H new ATOM 398 N HIS A 27 2.516 -0.183 -0.534 1.00 0.00 N ATOM 399 CA HIS A 27 1.830 -1.463 -0.428 1.00 0.00 C ATOM 400 C HIS A 27 2.257 -2.399 -1.552 1.00 0.00 C ATOM 401 O HIS A 27 2.807 -3.471 -1.304 1.00 0.00 O ATOM 402 CB HIS A 27 0.314 -1.255 -0.463 1.00 0.00 C ATOM 403 CG HIS A 27 -0.474 -2.528 -0.389 1.00 0.00 C ATOM 404 ND1 HIS A 27 -1.035 -3.017 0.769 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.796 -3.414 -1.366 1.00 0.00 C ATOM 406 CE1 HIS A 27 -1.665 -4.161 0.468 1.00 0.00 C ATOM 407 NE2 HIS A 27 -1.552 -4.447 -0.815 1.00 0.00 N ATOM 0 H HIS A 27 1.930 0.582 -0.867 1.00 0.00 H new ATOM 0 HA HIS A 27 2.103 -1.920 0.523 1.00 0.00 H new ATOM 0 HB2 HIS A 27 0.026 -0.612 0.368 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.050 -0.728 -1.380 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -0.981 -2.586 1.692 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.512 -3.331 -2.405 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.197 -4.770 1.184 1.00 0.00 H new ATOM 415 N LYS A 28 2.007 -1.985 -2.789 1.00 0.00 N ATOM 416 CA LYS A 28 2.373 -2.790 -3.946 1.00 0.00 C ATOM 417 C LYS A 28 3.890 -2.909 -4.071 1.00 0.00 C ATOM 418 O LYS A 28 4.396 -3.779 -4.779 1.00 0.00 O ATOM 419 CB LYS A 28 1.788 -2.186 -5.223 1.00 0.00 C ATOM 420 CG LYS A 28 0.289 -1.945 -5.152 1.00 0.00 C ATOM 421 CD LYS A 28 -0.492 -3.147 -5.657 1.00 0.00 C ATOM 422 CE LYS A 28 -0.940 -2.956 -7.097 1.00 0.00 C ATOM 423 NZ LYS A 28 0.047 -3.514 -8.064 1.00 0.00 N ATOM 0 H LYS A 28 1.554 -1.100 -3.015 1.00 0.00 H new ATOM 0 HA LYS A 28 1.960 -3.789 -3.805 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.290 -1.241 -5.431 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.001 -2.851 -6.060 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.002 -1.730 -4.123 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.032 -1.067 -5.745 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.127 -4.041 -5.583 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.363 -3.309 -5.022 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.906 -3.440 -7.244 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.082 -1.894 -7.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -0.303 -3.379 -9.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 0.957 -3.023 -7.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 0.176 -4.530 -7.881 1.00 0.00 H new ATOM 437 N GLN A 29 4.611 -2.030 -3.379 1.00 0.00 N ATOM 438 CA GLN A 29 6.066 -2.042 -3.417 1.00 0.00 C ATOM 439 C GLN A 29 6.618 -3.313 -2.777 1.00 0.00 C ATOM 440 O GLN A 29 7.257 -4.126 -3.445 1.00 0.00 O ATOM 441 CB GLN A 29 6.630 -0.808 -2.702 1.00 0.00 C ATOM 442 CG GLN A 29 7.046 0.325 -3.637 1.00 0.00 C ATOM 443 CD GLN A 29 6.145 0.469 -4.851 1.00 0.00 C ATOM 444 OE1 GLN A 29 5.201 1.258 -4.848 1.00 0.00 O ATOM 445 NE2 GLN A 29 6.438 -0.288 -5.901 1.00 0.00 N ATOM 0 H GLN A 29 4.210 -1.303 -2.787 1.00 0.00 H new ATOM 0 HA GLN A 29 6.376 -2.019 -4.462 1.00 0.00 H new ATOM 0 HB2 GLN A 29 5.880 -0.432 -2.006 1.00 0.00 H new ATOM 0 HB3 GLN A 29 7.493 -1.109 -2.109 1.00 0.00 H new ATOM 0 HG2 GLN A 29 7.046 1.263 -3.081 1.00 0.00 H new ATOM 0 HG3 GLN A 29 8.069 0.152 -3.972 1.00 0.00 H new ATOM 0 HE21 GLN A 29 7.230 -0.930 -5.862 1.00 0.00 H new ATOM 0 HE22 GLN A 29 5.871 -0.228 -6.747 1.00 0.00 H new ATOM 454 N PHE A 30 6.378 -3.476 -1.478 1.00 0.00 N ATOM 455 CA PHE A 30 6.866 -4.646 -0.758 1.00 0.00 C ATOM 456 C PHE A 30 5.967 -5.010 0.421 1.00 0.00 C ATOM 457 O PHE A 30 6.391 -5.719 1.334 1.00 0.00 O ATOM 458 CB PHE A 30 8.281 -4.396 -0.249 1.00 0.00 C ATOM 459 CG PHE A 30 8.578 -2.952 0.049 1.00 0.00 C ATOM 460 CD1 PHE A 30 7.775 -2.231 0.918 1.00 0.00 C ATOM 461 CD2 PHE A 30 9.661 -2.318 -0.539 1.00 0.00 C ATOM 462 CE1 PHE A 30 8.046 -0.904 1.195 1.00 0.00 C ATOM 463 CE2 PHE A 30 9.937 -0.992 -0.267 1.00 0.00 C ATOM 464 CZ PHE A 30 9.128 -0.284 0.602 1.00 0.00 C ATOM 0 H PHE A 30 5.851 -2.816 -0.906 1.00 0.00 H new ATOM 0 HA PHE A 30 6.861 -5.480 -1.460 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.440 -4.983 0.656 1.00 0.00 H new ATOM 0 HB3 PHE A 30 8.992 -4.757 -0.992 1.00 0.00 H new ATOM 0 HD1 PHE A 30 6.928 -2.711 1.384 1.00 0.00 H new ATOM 0 HD2 PHE A 30 10.297 -2.867 -1.218 1.00 0.00 H new ATOM 0 HE1 PHE A 30 7.412 -0.353 1.874 1.00 0.00 H new ATOM 0 HE2 PHE A 30 10.784 -0.509 -0.733 1.00 0.00 H new ATOM 0 HZ PHE A 30 9.342 0.753 0.817 1.00 0.00 H new ATOM 474 N TYR A 31 4.733 -4.530 0.403 1.00 0.00 N ATOM 475 CA TYR A 31 3.792 -4.817 1.482 1.00 0.00 C ATOM 476 C TYR A 31 2.696 -5.772 1.017 1.00 0.00 C ATOM 477 O TYR A 31 2.081 -6.466 1.825 1.00 0.00 O ATOM 478 CB TYR A 31 3.170 -3.520 2.006 1.00 0.00 C ATOM 479 CG TYR A 31 3.253 -3.373 3.508 1.00 0.00 C ATOM 480 CD1 TYR A 31 2.398 -4.081 4.343 1.00 0.00 C ATOM 481 CD2 TYR A 31 4.185 -2.526 4.092 1.00 0.00 C ATOM 482 CE1 TYR A 31 2.469 -3.949 5.717 1.00 0.00 C ATOM 483 CE2 TYR A 31 4.264 -2.388 5.465 1.00 0.00 C ATOM 484 CZ TYR A 31 3.404 -3.101 6.272 1.00 0.00 C ATOM 485 OH TYR A 31 3.479 -2.968 7.640 1.00 0.00 O ATOM 0 H TYR A 31 4.358 -3.942 -0.342 1.00 0.00 H new ATOM 0 HA TYR A 31 4.344 -5.298 2.289 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.670 -2.672 1.538 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.124 -3.480 1.703 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.665 -4.746 3.911 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.860 -1.965 3.463 1.00 0.00 H new ATOM 0 HE1 TYR A 31 1.796 -4.507 6.352 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.996 -1.725 5.903 1.00 0.00 H new ATOM 0 HH TYR A 31 4.190 -2.334 7.869 1.00 0.00 H new ATOM 495 N CYS A 32 2.458 -5.803 -0.289 1.00 0.00 N ATOM 496 CA CYS A 32 1.438 -6.672 -0.860 1.00 0.00 C ATOM 497 C CYS A 32 1.917 -8.120 -0.906 1.00 0.00 C ATOM 498 O CYS A 32 3.087 -8.388 -1.180 1.00 0.00 O ATOM 499 CB CYS A 32 1.067 -6.199 -2.266 1.00 0.00 C ATOM 500 SG CYS A 32 -0.429 -6.987 -2.944 1.00 0.00 S ATOM 0 H CYS A 32 2.959 -5.235 -0.973 1.00 0.00 H new ATOM 0 HA CYS A 32 0.555 -6.623 -0.222 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.919 -5.119 -2.248 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.904 -6.395 -2.936 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.321 -7.104 -2.006 1.00 0.00 H new