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 -146:sc= 0.452 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= -0.344 K(o=1.1,f=-0.72) USER MOD Set 1.4: A 28 LYS NZ :NH3+ -150:sc= -0.443 (180deg=-1.51!) USER MOD Set 1.5: A 32 CYS SG : rot 26:sc= 0.407 USER MOD Single : A 10 TYR OH : rot 39:sc= 0.0206 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= -0.219 USER MOD Single : A 19 ASN : amide:sc= -0.132 X(o=-0.13,f=0) 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= -0.985 USER MOD Single : A 24 TYR OH : rot 90:sc= 1.06 USER MOD Single : A 29 GLN : amide:sc= -0.628 X(o=-0.63,f=-0.67) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N TYR A 10 -6.515 1.171 -3.937 1.00 0.00 N ATOM 134 CA TYR A 10 -7.337 0.022 -3.580 1.00 0.00 C ATOM 135 C TYR A 10 -6.806 -1.249 -4.236 1.00 0.00 C ATOM 136 O TYR A 10 -6.803 -1.372 -5.461 1.00 0.00 O ATOM 137 CB TYR A 10 -8.789 0.258 -4.001 1.00 0.00 C ATOM 138 CG TYR A 10 -9.721 -0.877 -3.641 1.00 0.00 C ATOM 139 CD1 TYR A 10 -9.668 -2.088 -4.321 1.00 0.00 C ATOM 140 CD2 TYR A 10 -10.653 -0.739 -2.620 1.00 0.00 C ATOM 141 CE1 TYR A 10 -10.519 -3.127 -3.995 1.00 0.00 C ATOM 142 CE2 TYR A 10 -11.506 -1.774 -2.288 1.00 0.00 C ATOM 143 CZ TYR A 10 -11.435 -2.966 -2.977 1.00 0.00 C ATOM 144 OH TYR A 10 -12.282 -3.998 -2.650 1.00 0.00 O ATOM 0 HA TYR A 10 -7.295 -0.103 -2.498 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.149 1.174 -3.532 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.824 0.416 -5.079 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.950 -2.219 -5.117 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -10.712 0.193 -2.077 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -10.467 -4.061 -4.535 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.225 -1.650 -1.492 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.798 -4.848 -2.703 1.00 0.00 H new ATOM 154 N CYS A 11 -6.359 -2.192 -3.413 1.00 0.00 N ATOM 155 CA CYS A 11 -5.828 -3.454 -3.916 1.00 0.00 C ATOM 156 C CYS A 11 -6.953 -4.453 -4.168 1.00 0.00 C ATOM 157 O CYS A 11 -7.589 -4.935 -3.231 1.00 0.00 O ATOM 158 CB CYS A 11 -4.818 -4.039 -2.926 1.00 0.00 C ATOM 159 SG CYS A 11 -3.692 -5.272 -3.656 1.00 0.00 S ATOM 0 H CYS A 11 -6.354 -2.107 -2.397 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.323 -3.257 -4.862 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.226 -3.227 -2.504 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.360 -4.501 -2.101 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.414 -6.183 -2.771 1.00 0.00 H new ATOM 164 N SER A 12 -7.194 -4.757 -5.438 1.00 0.00 N ATOM 165 CA SER A 12 -8.243 -5.698 -5.814 1.00 0.00 C ATOM 166 C SER A 12 -7.918 -7.105 -5.325 1.00 0.00 C ATOM 167 O SER A 12 -8.812 -7.869 -4.963 1.00 0.00 O ATOM 168 CB SER A 12 -8.430 -5.705 -7.333 1.00 0.00 C ATOM 169 OG SER A 12 -9.238 -6.795 -7.743 1.00 0.00 O ATOM 0 H SER A 12 -6.677 -4.365 -6.225 1.00 0.00 H new ATOM 0 HA SER A 12 -9.170 -5.375 -5.340 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.889 -4.769 -7.650 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.458 -5.765 -7.822 1.00 0.00 H new ATOM 0 HG SER A 12 -9.343 -6.776 -8.717 1.00 0.00 H new ATOM 175 N THR A 13 -6.633 -7.442 -5.317 1.00 0.00 N ATOM 176 CA THR A 13 -6.191 -8.759 -4.872 1.00 0.00 C ATOM 177 C THR A 13 -6.402 -8.925 -3.371 1.00 0.00 C ATOM 178 O THR A 13 -7.023 -9.890 -2.924 1.00 0.00 O ATOM 179 CB THR A 13 -4.716 -8.969 -5.217 1.00 0.00 C ATOM 180 OG1 THR A 13 -4.462 -8.623 -6.568 1.00 0.00 O ATOM 181 CG2 THR A 13 -4.250 -10.394 -5.014 1.00 0.00 C ATOM 0 H THR A 13 -5.879 -6.822 -5.613 1.00 0.00 H new ATOM 0 HA THR A 13 -6.788 -9.509 -5.390 1.00 0.00 H new ATOM 0 HB THR A 13 -4.166 -8.323 -4.533 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.513 -8.763 -6.769 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.195 -10.473 -5.277 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.386 -10.676 -3.970 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.833 -11.061 -5.649 1.00 0.00 H new ATOM 189 N CYS A 14 -5.881 -7.979 -2.598 1.00 0.00 N ATOM 190 CA CYS A 14 -6.008 -8.014 -1.151 1.00 0.00 C ATOM 191 C CYS A 14 -7.418 -7.629 -0.714 1.00 0.00 C ATOM 192 O CYS A 14 -7.893 -8.057 0.338 1.00 0.00 O ATOM 193 CB CYS A 14 -4.992 -7.064 -0.521 1.00 0.00 C ATOM 194 SG CYS A 14 -3.259 -7.592 -0.717 1.00 0.00 S ATOM 0 H CYS A 14 -5.364 -7.175 -2.955 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.814 -9.032 -0.815 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.112 -6.075 -0.964 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.213 -6.966 0.542 1.00 0.00 H new ATOM 0 HG CYS A 14 -2.490 -6.545 -0.768 1.00 0.00 H new ATOM 199 N ASP A 15 -8.084 -6.815 -1.530 1.00 0.00 N ATOM 200 CA ASP A 15 -9.441 -6.364 -1.234 1.00 0.00 C ATOM 201 C ASP A 15 -9.434 -5.311 -0.130 1.00 0.00 C ATOM 202 O ASP A 15 -10.225 -5.377 0.811 1.00 0.00 O ATOM 203 CB ASP A 15 -10.326 -7.547 -0.827 1.00 0.00 C ATOM 204 CG ASP A 15 -11.766 -7.369 -1.264 1.00 0.00 C ATOM 205 OD1 ASP A 15 -11.998 -7.157 -2.473 1.00 0.00 O ATOM 206 OD2 ASP A 15 -12.663 -7.441 -0.398 1.00 0.00 O ATOM 0 H ASP A 15 -7.704 -6.453 -2.405 1.00 0.00 H new ATOM 0 HA ASP A 15 -9.851 -5.915 -2.139 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.927 -8.463 -1.264 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -10.290 -7.668 0.256 1.00 0.00 H new ATOM 211 N ILE A 16 -8.537 -4.339 -0.255 1.00 0.00 N ATOM 212 CA ILE A 16 -8.425 -3.269 0.730 1.00 0.00 C ATOM 213 C ILE A 16 -8.212 -1.921 0.050 1.00 0.00 C ATOM 214 O ILE A 16 -7.855 -1.857 -1.126 1.00 0.00 O ATOM 215 CB ILE A 16 -7.263 -3.521 1.714 1.00 0.00 C ATOM 216 CG1 ILE A 16 -7.178 -5.006 2.077 1.00 0.00 C ATOM 217 CG2 ILE A 16 -7.437 -2.676 2.967 1.00 0.00 C ATOM 218 CD1 ILE A 16 -8.382 -5.514 2.840 1.00 0.00 C ATOM 0 H ILE A 16 -7.876 -4.270 -1.029 1.00 0.00 H new ATOM 0 HA ILE A 16 -9.363 -3.254 1.286 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.331 -3.233 1.228 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.066 -5.589 1.163 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -6.282 -5.174 2.675 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.610 -2.865 3.651 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -7.449 -1.620 2.695 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -8.377 -2.936 3.454 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -8.251 -6.573 3.063 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -8.484 -4.957 3.772 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -9.279 -5.378 2.236 1.00 0.00 H new ATOM 230 N SER A 17 -8.434 -0.845 0.799 1.00 0.00 N ATOM 231 CA SER A 17 -8.267 0.504 0.270 1.00 0.00 C ATOM 232 C SER A 17 -7.477 1.374 1.241 1.00 0.00 C ATOM 233 O SER A 17 -7.468 1.124 2.446 1.00 0.00 O ATOM 234 CB SER A 17 -9.630 1.138 -0.008 1.00 0.00 C ATOM 235 OG SER A 17 -9.597 1.925 -1.187 1.00 0.00 O ATOM 0 H SER A 17 -8.730 -0.881 1.774 1.00 0.00 H new ATOM 0 HA SER A 17 -7.710 0.435 -0.664 1.00 0.00 H new ATOM 0 HB2 SER A 17 -10.384 0.357 -0.110 1.00 0.00 H new ATOM 0 HB3 SER A 17 -9.925 1.758 0.838 1.00 0.00 H new ATOM 0 HG SER A 17 -10.481 2.318 -1.343 1.00 0.00 H new ATOM 241 N PHE A 18 -6.814 2.395 0.708 1.00 0.00 N ATOM 242 CA PHE A 18 -6.020 3.302 1.531 1.00 0.00 C ATOM 243 C PHE A 18 -6.371 4.757 1.233 1.00 0.00 C ATOM 244 O PHE A 18 -6.377 5.181 0.078 1.00 0.00 O ATOM 245 CB PHE A 18 -4.529 3.065 1.293 1.00 0.00 C ATOM 246 CG PHE A 18 -4.144 1.612 1.299 1.00 0.00 C ATOM 247 CD1 PHE A 18 -3.794 0.980 2.482 1.00 0.00 C ATOM 248 CD2 PHE A 18 -4.133 0.880 0.123 1.00 0.00 C ATOM 249 CE1 PHE A 18 -3.441 -0.355 2.491 1.00 0.00 C ATOM 250 CE2 PHE A 18 -3.780 -0.457 0.127 1.00 0.00 C ATOM 251 CZ PHE A 18 -3.434 -1.076 1.312 1.00 0.00 C ATOM 0 H PHE A 18 -6.810 2.615 -0.288 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.250 3.100 2.577 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.248 3.503 0.335 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.959 3.587 2.062 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.797 1.538 3.407 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.403 1.359 -0.807 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.170 -0.836 3.419 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -3.775 -1.017 -0.796 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.159 -2.120 1.317 1.00 0.00 H new ATOM 261 N ASN A 19 -6.661 5.517 2.284 1.00 0.00 N ATOM 262 CA ASN A 19 -7.011 6.925 2.135 1.00 0.00 C ATOM 263 C ASN A 19 -5.856 7.712 1.525 1.00 0.00 C ATOM 264 O ASN A 19 -6.069 8.702 0.824 1.00 0.00 O ATOM 265 CB ASN A 19 -7.393 7.523 3.490 1.00 0.00 C ATOM 266 CG ASN A 19 -8.724 7.005 3.998 1.00 0.00 C ATOM 267 OD1 ASN A 19 -8.816 6.476 5.106 1.00 0.00 O ATOM 268 ND2 ASN A 19 -9.765 7.152 3.186 1.00 0.00 N ATOM 0 H ASN A 19 -6.661 5.182 3.247 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.866 6.992 1.462 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -6.615 7.292 4.218 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.438 8.609 3.405 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.686 6.820 3.472 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.643 7.596 2.276 1.00 0.00 H new ATOM 275 N TYR A 20 -4.633 7.267 1.796 1.00 0.00 N ATOM 276 CA TYR A 20 -3.444 7.930 1.274 1.00 0.00 C ATOM 277 C TYR A 20 -2.849 7.143 0.111 1.00 0.00 C ATOM 278 O TYR A 20 -2.577 5.949 0.231 1.00 0.00 O ATOM 279 CB TYR A 20 -2.401 8.096 2.380 1.00 0.00 C ATOM 280 CG TYR A 20 -2.973 8.617 3.679 1.00 0.00 C ATOM 281 CD1 TYR A 20 -3.553 7.754 4.601 1.00 0.00 C ATOM 282 CD2 TYR A 20 -2.933 9.971 3.984 1.00 0.00 C ATOM 283 CE1 TYR A 20 -4.076 8.227 5.790 1.00 0.00 C ATOM 284 CE2 TYR A 20 -3.454 10.452 5.170 1.00 0.00 C ATOM 285 CZ TYR A 20 -4.025 9.575 6.070 1.00 0.00 C ATOM 286 OH TYR A 20 -4.545 10.050 7.252 1.00 0.00 O ATOM 0 H TYR A 20 -4.440 6.449 2.375 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.737 8.915 0.910 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -1.922 7.134 2.564 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.624 8.778 2.035 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.596 6.697 4.385 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.487 10.660 3.282 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.523 7.543 6.496 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.415 11.508 5.392 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.427 11.022 7.294 1.00 0.00 H new ATOM 296 N VAL A 21 -2.649 7.822 -1.014 1.00 0.00 N ATOM 297 CA VAL A 21 -2.084 7.185 -2.199 1.00 0.00 C ATOM 298 C VAL A 21 -0.716 6.584 -1.898 1.00 0.00 C ATOM 299 O VAL A 21 -0.374 5.514 -2.403 1.00 0.00 O ATOM 300 CB VAL A 21 -1.948 8.184 -3.363 1.00 0.00 C ATOM 301 CG1 VAL A 21 -1.548 7.464 -4.641 1.00 0.00 C ATOM 302 CG2 VAL A 21 -3.244 8.955 -3.560 1.00 0.00 C ATOM 0 H VAL A 21 -2.869 8.811 -1.130 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.772 6.391 -2.490 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.162 8.898 -3.115 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.457 8.186 -5.452 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.592 6.963 -4.492 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.308 6.726 -4.896 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.128 9.656 -4.387 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.051 8.258 -3.785 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.483 9.504 -2.649 1.00 0.00 H new ATOM 312 N LYS A 22 0.060 7.274 -1.068 1.00 0.00 N ATOM 313 CA LYS A 22 1.390 6.803 -0.696 1.00 0.00 C ATOM 314 C LYS A 22 1.320 5.393 -0.119 1.00 0.00 C ATOM 315 O LYS A 22 2.246 4.598 -0.276 1.00 0.00 O ATOM 316 CB LYS A 22 2.028 7.753 0.318 1.00 0.00 C ATOM 317 CG LYS A 22 2.078 9.198 -0.149 1.00 0.00 C ATOM 318 CD LYS A 22 2.817 9.329 -1.472 1.00 0.00 C ATOM 319 CE LYS A 22 4.284 8.957 -1.330 1.00 0.00 C ATOM 320 NZ LYS A 22 5.117 9.567 -2.403 1.00 0.00 N ATOM 0 H LYS A 22 -0.209 8.160 -0.641 1.00 0.00 H new ATOM 0 HA LYS A 22 2.007 6.781 -1.594 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.470 7.701 1.253 1.00 0.00 H new ATOM 0 HB3 LYS A 22 3.041 7.414 0.533 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.064 9.582 -0.258 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.571 9.809 0.607 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.348 8.686 -2.217 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.734 10.353 -1.837 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.649 9.284 -0.356 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.388 7.872 -1.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.111 9.290 -2.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.785 9.235 -3.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.038 10.603 -2.357 1.00 0.00 H new ATOM 334 N THR A 23 0.211 5.092 0.547 1.00 0.00 N ATOM 335 CA THR A 23 0.010 3.778 1.144 1.00 0.00 C ATOM 336 C THR A 23 -0.080 2.705 0.067 1.00 0.00 C ATOM 337 O THR A 23 0.592 1.676 0.143 1.00 0.00 O ATOM 338 CB THR A 23 -1.264 3.771 1.987 1.00 0.00 C ATOM 339 OG1 THR A 23 -1.383 4.971 2.730 1.00 0.00 O ATOM 340 CG2 THR A 23 -1.330 2.617 2.964 1.00 0.00 C ATOM 0 H THR A 23 -0.563 5.741 0.687 1.00 0.00 H new ATOM 0 HA THR A 23 0.865 3.560 1.784 1.00 0.00 H new ATOM 0 HB THR A 23 -2.080 3.668 1.272 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.206 4.947 3.261 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.260 2.672 3.530 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.294 1.675 2.417 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.484 2.672 3.649 1.00 0.00 H new ATOM 348 N TYR A 24 -0.912 2.956 -0.939 1.00 0.00 N ATOM 349 CA TYR A 24 -1.089 2.013 -2.037 1.00 0.00 C ATOM 350 C TYR A 24 0.236 1.762 -2.740 1.00 0.00 C ATOM 351 O TYR A 24 0.507 0.654 -3.205 1.00 0.00 O ATOM 352 CB TYR A 24 -2.118 2.545 -3.034 1.00 0.00 C ATOM 353 CG TYR A 24 -2.738 1.470 -3.899 1.00 0.00 C ATOM 354 CD1 TYR A 24 -3.186 0.279 -3.345 1.00 0.00 C ATOM 355 CD2 TYR A 24 -2.876 1.649 -5.270 1.00 0.00 C ATOM 356 CE1 TYR A 24 -3.754 -0.705 -4.132 1.00 0.00 C ATOM 357 CE2 TYR A 24 -3.442 0.670 -6.063 1.00 0.00 C ATOM 358 CZ TYR A 24 -3.879 -0.505 -5.490 1.00 0.00 C ATOM 359 OH TYR A 24 -4.444 -1.482 -6.277 1.00 0.00 O ATOM 0 H TYR A 24 -1.474 3.804 -1.016 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.452 1.071 -1.626 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.908 3.060 -2.487 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.640 3.285 -3.676 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -3.089 0.118 -2.281 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -2.535 2.568 -5.723 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.098 -1.626 -3.685 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -3.542 0.824 -7.127 1.00 0.00 H new ATOM 0 HH TYR A 24 -5.411 -1.335 -6.337 1.00 0.00 H new ATOM 369 N LEU A 25 1.064 2.797 -2.806 1.00 0.00 N ATOM 370 CA LEU A 25 2.368 2.686 -3.443 1.00 0.00 C ATOM 371 C LEU A 25 3.273 1.774 -2.629 1.00 0.00 C ATOM 372 O LEU A 25 3.769 0.764 -3.128 1.00 0.00 O ATOM 373 CB LEU A 25 3.009 4.068 -3.596 1.00 0.00 C ATOM 374 CG LEU A 25 2.790 4.737 -4.955 1.00 0.00 C ATOM 375 CD1 LEU A 25 3.171 6.207 -4.894 1.00 0.00 C ATOM 376 CD2 LEU A 25 3.586 4.020 -6.035 1.00 0.00 C ATOM 0 H LEU A 25 0.855 3.721 -2.427 1.00 0.00 H new ATOM 0 HA LEU A 25 2.234 2.255 -4.435 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.615 4.722 -2.818 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.081 3.976 -3.422 1.00 0.00 H new ATOM 0 HG LEU A 25 1.732 4.669 -5.207 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.009 6.666 -5.869 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.556 6.712 -4.149 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.222 6.299 -4.620 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.419 4.509 -6.995 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.647 4.056 -5.789 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.263 2.981 -6.096 1.00 0.00 H new ATOM 388 N ALA A 26 3.470 2.134 -1.370 1.00 0.00 N ATOM 389 CA ALA A 26 4.300 1.347 -0.473 1.00 0.00 C ATOM 390 C ALA A 26 3.731 -0.058 -0.300 1.00 0.00 C ATOM 391 O ALA A 26 4.442 -0.984 0.090 1.00 0.00 O ATOM 392 CB ALA A 26 4.429 2.040 0.875 1.00 0.00 C ATOM 0 H ALA A 26 3.065 2.969 -0.946 1.00 0.00 H new ATOM 0 HA ALA A 26 5.293 1.259 -0.915 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.053 1.438 1.535 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.885 3.020 0.738 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.441 2.159 1.319 1.00 0.00 H new ATOM 398 N HIS A 27 2.443 -0.207 -0.598 1.00 0.00 N ATOM 399 CA HIS A 27 1.774 -1.496 -0.480 1.00 0.00 C ATOM 400 C HIS A 27 2.237 -2.446 -1.579 1.00 0.00 C ATOM 401 O HIS A 27 2.819 -3.493 -1.302 1.00 0.00 O ATOM 402 CB HIS A 27 0.256 -1.312 -0.548 1.00 0.00 C ATOM 403 CG HIS A 27 -0.513 -2.597 -0.482 1.00 0.00 C ATOM 404 ND1 HIS A 27 -1.056 -3.108 0.675 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.829 -3.477 -1.466 1.00 0.00 C ATOM 406 CE1 HIS A 27 -1.672 -4.257 0.366 1.00 0.00 C ATOM 407 NE2 HIS A 27 -1.565 -4.527 -0.920 1.00 0.00 N ATOM 0 H HIS A 27 1.843 0.551 -0.923 1.00 0.00 H new ATOM 0 HA HIS A 27 2.035 -1.931 0.485 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.060 -0.668 0.273 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.003 -0.795 -1.474 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -0.999 -2.687 1.602 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.554 -3.379 -2.506 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.190 -4.882 1.079 1.00 0.00 H new ATOM 415 N LYS A 28 1.979 -2.071 -2.828 1.00 0.00 N ATOM 416 CA LYS A 28 2.377 -2.894 -3.962 1.00 0.00 C ATOM 417 C LYS A 28 3.895 -3.035 -4.030 1.00 0.00 C ATOM 418 O LYS A 28 4.415 -3.941 -4.679 1.00 0.00 O ATOM 419 CB LYS A 28 1.849 -2.294 -5.267 1.00 0.00 C ATOM 420 CG LYS A 28 0.343 -2.417 -5.427 1.00 0.00 C ATOM 421 CD LYS A 28 -0.047 -2.630 -6.880 1.00 0.00 C ATOM 422 CE LYS A 28 -1.227 -3.580 -7.008 1.00 0.00 C ATOM 423 NZ LYS A 28 -0.995 -4.856 -6.279 1.00 0.00 N ATOM 0 H LYS A 28 1.499 -1.207 -3.079 1.00 0.00 H new ATOM 0 HA LYS A 28 1.945 -3.886 -3.826 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.126 -1.241 -5.311 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.337 -2.787 -6.108 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.021 -3.250 -4.826 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -0.139 -1.516 -5.048 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.299 -1.672 -7.334 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.804 -3.030 -7.431 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.124 -3.098 -6.620 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.409 -3.792 -8.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.505 -5.626 -6.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 0.023 -5.069 -6.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.341 -4.766 -5.302 1.00 0.00 H new ATOM 437 N GLN A 29 4.602 -2.134 -3.354 1.00 0.00 N ATOM 438 CA GLN A 29 6.058 -2.161 -3.339 1.00 0.00 C ATOM 439 C GLN A 29 6.573 -3.442 -2.687 1.00 0.00 C ATOM 440 O GLN A 29 7.200 -4.273 -3.345 1.00 0.00 O ATOM 441 CB GLN A 29 6.605 -0.942 -2.594 1.00 0.00 C ATOM 442 CG GLN A 29 6.812 0.271 -3.486 1.00 0.00 C ATOM 443 CD GLN A 29 7.189 1.513 -2.701 1.00 0.00 C ATOM 444 OE1 GLN A 29 7.812 1.428 -1.643 1.00 0.00 O ATOM 445 NE2 GLN A 29 6.810 2.676 -3.218 1.00 0.00 N ATOM 0 H GLN A 29 4.189 -1.377 -2.810 1.00 0.00 H new ATOM 0 HA GLN A 29 6.406 -2.134 -4.371 1.00 0.00 H new ATOM 0 HB2 GLN A 29 5.918 -0.679 -1.790 1.00 0.00 H new ATOM 0 HB3 GLN A 29 7.554 -1.207 -2.128 1.00 0.00 H new ATOM 0 HG2 GLN A 29 7.594 0.054 -4.213 1.00 0.00 H new ATOM 0 HG3 GLN A 29 5.899 0.464 -4.049 1.00 0.00 H new ATOM 0 HE21 GLN A 29 6.295 2.699 -4.098 1.00 0.00 H new ATOM 0 HE22 GLN A 29 7.034 3.546 -2.735 1.00 0.00 H new ATOM 454 N PHE A 30 6.313 -3.590 -1.392 1.00 0.00 N ATOM 455 CA PHE A 30 6.764 -4.767 -0.657 1.00 0.00 C ATOM 456 C PHE A 30 5.832 -5.107 0.504 1.00 0.00 C ATOM 457 O PHE A 30 6.224 -5.811 1.434 1.00 0.00 O ATOM 458 CB PHE A 30 8.173 -4.541 -0.119 1.00 0.00 C ATOM 459 CG PHE A 30 8.491 -3.102 0.175 1.00 0.00 C ATOM 460 CD1 PHE A 30 7.631 -2.330 0.939 1.00 0.00 C ATOM 461 CD2 PHE A 30 9.651 -2.521 -0.314 1.00 0.00 C ATOM 462 CE1 PHE A 30 7.920 -1.006 1.211 1.00 0.00 C ATOM 463 CE2 PHE A 30 9.946 -1.198 -0.046 1.00 0.00 C ATOM 464 CZ PHE A 30 9.079 -0.440 0.718 1.00 0.00 C ATOM 0 H PHE A 30 5.795 -2.913 -0.832 1.00 0.00 H new ATOM 0 HA PHE A 30 6.759 -5.605 -1.354 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.301 -5.124 0.793 1.00 0.00 H new ATOM 0 HB3 PHE A 30 8.893 -4.921 -0.844 1.00 0.00 H new ATOM 0 HD1 PHE A 30 6.723 -2.768 1.327 1.00 0.00 H new ATOM 0 HD2 PHE A 30 10.332 -3.109 -0.911 1.00 0.00 H new ATOM 0 HE1 PHE A 30 7.241 -0.415 1.808 1.00 0.00 H new ATOM 0 HE2 PHE A 30 10.853 -0.757 -0.433 1.00 0.00 H new ATOM 0 HZ PHE A 30 9.308 0.594 0.929 1.00 0.00 H new ATOM 474 N TYR A 31 4.607 -4.605 0.453 1.00 0.00 N ATOM 475 CA TYR A 31 3.636 -4.866 1.512 1.00 0.00 C ATOM 476 C TYR A 31 2.534 -5.800 1.026 1.00 0.00 C ATOM 477 O TYR A 31 1.934 -6.531 1.814 1.00 0.00 O ATOM 478 CB TYR A 31 3.030 -3.553 2.012 1.00 0.00 C ATOM 479 CG TYR A 31 3.062 -3.405 3.517 1.00 0.00 C ATOM 480 CD1 TYR A 31 4.234 -3.052 4.174 1.00 0.00 C ATOM 481 CD2 TYR A 31 1.921 -3.620 4.278 1.00 0.00 C ATOM 482 CE1 TYR A 31 4.267 -2.916 5.549 1.00 0.00 C ATOM 483 CE2 TYR A 31 1.945 -3.485 5.654 1.00 0.00 C ATOM 484 CZ TYR A 31 3.121 -3.134 6.284 1.00 0.00 C ATOM 485 OH TYR A 31 3.150 -3.000 7.653 1.00 0.00 O ATOM 0 H TYR A 31 4.260 -4.017 -0.305 1.00 0.00 H new ATOM 0 HA TYR A 31 4.158 -5.353 2.336 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.569 -2.719 1.562 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.997 -3.486 1.671 1.00 0.00 H new ATOM 0 HD1 TYR A 31 5.134 -2.881 3.601 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.000 -3.897 3.787 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.186 -2.640 6.045 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.048 -3.653 6.232 1.00 0.00 H new ATOM 0 HH TYR A 31 2.260 -3.187 8.019 1.00 0.00 H new ATOM 495 N CYS A 32 2.272 -5.772 -0.276 1.00 0.00 N ATOM 496 CA CYS A 32 1.243 -6.617 -0.867 1.00 0.00 C ATOM 497 C CYS A 32 1.589 -8.093 -0.705 1.00 0.00 C ATOM 498 O CYS A 32 2.756 -8.453 -0.545 1.00 0.00 O ATOM 499 CB CYS A 32 1.070 -6.280 -2.348 1.00 0.00 C ATOM 500 SG CYS A 32 -0.418 -7.006 -3.107 1.00 0.00 S ATOM 0 H CYS A 32 2.759 -5.172 -0.942 1.00 0.00 H new ATOM 0 HA CYS A 32 0.306 -6.425 -0.345 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.031 -5.197 -2.461 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.948 -6.626 -2.893 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.318 -7.208 -2.191 1.00 0.00 H new