USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 170 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 120:sc= -1.95 USER MOD Set 1.2: A 18 CYS SG : rot -48:sc= 0.486 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.0537 K(o=-6.2,f=-10) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -4.69! C(o=-6.2!,f=-9!) USER MOD Set 2.1: A 14 THR OG1 : rot 30:sc= 0.0519 USER MOD Set 2.2: A 21 ASN : amide:sc= 0 X(o=0.052,f=0.039) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.182 X(o=-0.18,f=0) USER MOD ----------------------------------------------------------------- ATOM 149 N THR A 14 -4.954 -5.828 1.304 1.00 0.00 N ATOM 150 CA THR A 14 -3.945 -6.048 2.332 1.00 0.00 C ATOM 151 C THR A 14 -2.571 -5.587 1.862 1.00 0.00 C ATOM 152 O THR A 14 -2.124 -5.945 0.772 1.00 0.00 O ATOM 153 CB THR A 14 -3.866 -7.534 2.732 1.00 0.00 C ATOM 154 OG1 THR A 14 -5.133 -7.974 3.235 1.00 0.00 O ATOM 155 CG2 THR A 14 -2.792 -7.754 3.786 1.00 0.00 C ATOM 0 HA THR A 14 -4.245 -5.460 3.200 1.00 0.00 H new ATOM 0 HB THR A 14 -3.607 -8.113 1.846 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.851 -7.466 2.803 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.755 -8.810 4.053 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.825 -7.445 3.390 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.026 -7.164 4.672 1.00 0.00 H new ATOM 163 N CYS A 15 -1.903 -4.790 2.690 1.00 0.00 N ATOM 164 CA CYS A 15 -0.579 -4.279 2.359 1.00 0.00 C ATOM 165 C CYS A 15 0.450 -5.406 2.341 1.00 0.00 C ATOM 166 O CYS A 15 0.732 -6.021 3.370 1.00 0.00 O ATOM 167 CB CYS A 15 -0.157 -3.206 3.365 1.00 0.00 C ATOM 168 SG CYS A 15 1.361 -2.311 2.905 1.00 0.00 S ATOM 0 H CYS A 15 -2.258 -4.484 3.596 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.626 -3.837 1.364 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.970 -2.488 3.476 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.009 -3.674 4.338 1.00 0.00 H new ATOM 0 HG CYS A 15 1.097 -1.044 2.782 1.00 0.00 H new ATOM 173 N ASP A 16 1.007 -5.672 1.164 1.00 0.00 N ATOM 174 CA ASP A 16 2.006 -6.723 1.011 1.00 0.00 C ATOM 175 C ASP A 16 3.329 -6.314 1.650 1.00 0.00 C ATOM 176 O ASP A 16 4.224 -7.139 1.829 1.00 0.00 O ATOM 177 CB ASP A 16 2.217 -7.043 -0.470 1.00 0.00 C ATOM 178 CG ASP A 16 2.685 -8.468 -0.693 1.00 0.00 C ATOM 179 OD1 ASP A 16 2.427 -9.322 0.181 1.00 0.00 O ATOM 180 OD2 ASP A 16 3.309 -8.729 -1.743 1.00 0.00 O ATOM 0 H ASP A 16 0.783 -5.174 0.302 1.00 0.00 H new ATOM 0 HA ASP A 16 1.640 -7.615 1.519 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.284 -6.881 -1.010 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.951 -6.353 -0.887 1.00 0.00 H new ATOM 185 N GLU A 17 3.445 -5.034 1.990 1.00 0.00 N ATOM 186 CA GLU A 17 4.660 -4.515 2.607 1.00 0.00 C ATOM 187 C GLU A 17 4.787 -4.998 4.049 1.00 0.00 C ATOM 188 O GLU A 17 5.859 -5.425 4.480 1.00 0.00 O ATOM 189 CB GLU A 17 4.666 -2.986 2.568 1.00 0.00 C ATOM 190 CG GLU A 17 4.369 -2.411 1.193 1.00 0.00 C ATOM 191 CD GLU A 17 4.949 -1.022 1.003 1.00 0.00 C ATOM 192 OE1 GLU A 17 6.122 -0.920 0.586 1.00 0.00 O ATOM 193 OE2 GLU A 17 4.229 -0.038 1.272 1.00 0.00 O ATOM 0 H GLU A 17 2.713 -4.338 1.849 1.00 0.00 H new ATOM 0 HA GLU A 17 5.512 -4.889 2.040 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.928 -2.610 3.277 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.640 -2.626 2.900 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.773 -3.077 0.430 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.290 -2.373 1.044 1.00 0.00 H new ATOM 200 N CYS A 18 3.686 -4.927 4.789 1.00 0.00 N ATOM 201 CA CYS A 18 3.672 -5.356 6.183 1.00 0.00 C ATOM 202 C CYS A 18 2.602 -6.419 6.415 1.00 0.00 C ATOM 203 O CYS A 18 2.801 -7.357 7.184 1.00 0.00 O ATOM 204 CB CYS A 18 3.426 -4.159 7.104 1.00 0.00 C ATOM 205 SG CYS A 18 1.920 -3.214 6.708 1.00 0.00 S ATOM 0 H CYS A 18 2.791 -4.576 4.447 1.00 0.00 H new ATOM 0 HA CYS A 18 4.645 -5.790 6.413 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.360 -4.513 8.133 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.286 -3.491 7.051 1.00 0.00 H new ATOM 0 HG CYS A 18 1.882 -2.973 5.431 1.00 0.00 H new ATOM 210 N GLY A 19 1.466 -6.263 5.742 1.00 0.00 N ATOM 211 CA GLY A 19 0.381 -7.216 5.888 1.00 0.00 C ATOM 212 C GLY A 19 -0.854 -6.597 6.513 1.00 0.00 C ATOM 213 O GLY A 19 -1.690 -7.300 7.081 1.00 0.00 O ATOM 0 H GLY A 19 1.278 -5.494 5.099 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.124 -7.623 4.910 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.716 -8.052 6.503 1.00 0.00 H new ATOM 217 N LYS A 20 -0.969 -5.278 6.411 1.00 0.00 N ATOM 218 CA LYS A 20 -2.109 -4.563 6.972 1.00 0.00 C ATOM 219 C LYS A 20 -3.378 -4.854 6.176 1.00 0.00 C ATOM 220 O LYS A 20 -3.358 -5.627 5.220 1.00 0.00 O ATOM 221 CB LYS A 20 -1.838 -3.057 6.985 1.00 0.00 C ATOM 222 CG LYS A 20 -1.079 -2.587 8.214 1.00 0.00 C ATOM 223 CD LYS A 20 -2.024 -2.205 9.341 1.00 0.00 C ATOM 224 CE LYS A 20 -1.315 -1.389 10.411 1.00 0.00 C ATOM 225 NZ LYS A 20 -1.992 -1.499 11.732 1.00 0.00 N ATOM 0 H LYS A 20 -0.286 -4.681 5.944 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.254 -4.908 7.996 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.270 -2.791 6.094 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.788 -2.525 6.929 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.408 -3.377 8.552 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.457 -1.731 7.953 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.859 -1.632 8.938 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.443 -3.107 9.788 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.283 -1.728 10.502 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.281 -0.343 10.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.478 -0.929 12.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.969 -1.151 11.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.002 -2.494 12.035 1.00 0.00 H new ATOM 239 N ASN A 21 -4.480 -4.228 6.578 1.00 0.00 N ATOM 240 CA ASN A 21 -5.757 -4.420 5.901 1.00 0.00 C ATOM 241 C ASN A 21 -6.458 -3.084 5.674 1.00 0.00 C ATOM 242 O ASN A 21 -6.419 -2.197 6.527 1.00 0.00 O ATOM 243 CB ASN A 21 -6.657 -5.348 6.719 1.00 0.00 C ATOM 244 CG ASN A 21 -7.737 -5.997 5.876 1.00 0.00 C ATOM 245 OD1 ASN A 21 -8.821 -5.440 5.699 1.00 0.00 O ATOM 246 ND2 ASN A 21 -7.446 -7.181 5.351 1.00 0.00 N ATOM 0 H ASN A 21 -4.514 -3.584 7.368 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.561 -4.877 4.931 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.048 -6.123 7.184 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.121 -4.781 7.526 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -8.134 -7.666 4.775 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.535 -7.606 5.524 1.00 0.00 H new ATOM 253 N PHE A 22 -7.099 -2.948 4.518 1.00 0.00 N ATOM 254 CA PHE A 22 -7.809 -1.720 4.177 1.00 0.00 C ATOM 255 C PHE A 22 -8.984 -2.011 3.248 1.00 0.00 C ATOM 256 O PHE A 22 -8.795 -2.382 2.089 1.00 0.00 O ATOM 257 CB PHE A 22 -6.856 -0.721 3.517 1.00 0.00 C ATOM 258 CG PHE A 22 -5.580 -0.515 4.281 1.00 0.00 C ATOM 259 CD1 PHE A 22 -4.483 -1.331 4.058 1.00 0.00 C ATOM 260 CD2 PHE A 22 -5.477 0.496 5.223 1.00 0.00 C ATOM 261 CE1 PHE A 22 -3.308 -1.143 4.760 1.00 0.00 C ATOM 262 CE2 PHE A 22 -4.304 0.689 5.928 1.00 0.00 C ATOM 263 CZ PHE A 22 -3.218 -0.131 5.696 1.00 0.00 C ATOM 0 H PHE A 22 -7.142 -3.673 3.801 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.197 -1.286 5.099 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.616 -1.069 2.512 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.364 0.237 3.409 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.547 -2.123 3.327 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.323 1.141 5.408 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.460 -1.787 4.577 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.237 1.481 6.660 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.300 0.018 6.245 1.00 0.00 H new ATOM 273 N CYS A 23 -10.195 -1.840 3.765 1.00 0.00 N ATOM 274 CA CYS A 23 -11.402 -2.086 2.982 1.00 0.00 C ATOM 275 C CYS A 23 -11.345 -1.347 1.649 1.00 0.00 C ATOM 276 O CYS A 23 -11.725 -1.889 0.611 1.00 0.00 O ATOM 277 CB CYS A 23 -12.640 -1.651 3.767 1.00 0.00 C ATOM 278 SG CYS A 23 -13.183 -2.847 5.010 1.00 0.00 S ATOM 0 H CYS A 23 -10.368 -1.532 4.722 1.00 0.00 H new ATOM 0 HA CYS A 23 -11.464 -3.156 2.781 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -12.430 -0.701 4.259 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -13.457 -1.474 3.068 1.00 0.00 H new ATOM 0 HG CYS A 23 -14.234 -2.389 5.623 1.00 0.00 H new ATOM 284 N TYR A 24 -10.869 -0.107 1.685 1.00 0.00 N ATOM 285 CA TYR A 24 -10.766 0.707 0.481 1.00 0.00 C ATOM 286 C TYR A 24 -9.307 0.916 0.087 1.00 0.00 C ATOM 287 O TYR A 24 -8.505 1.419 0.875 1.00 0.00 O ATOM 288 CB TYR A 24 -11.446 2.061 0.695 1.00 0.00 C ATOM 289 CG TYR A 24 -11.404 2.539 2.129 1.00 0.00 C ATOM 290 CD1 TYR A 24 -12.097 1.866 3.127 1.00 0.00 C ATOM 291 CD2 TYR A 24 -10.670 3.663 2.485 1.00 0.00 C ATOM 292 CE1 TYR A 24 -12.062 2.300 4.438 1.00 0.00 C ATOM 293 CE2 TYR A 24 -10.628 4.104 3.794 1.00 0.00 C ATOM 294 CZ TYR A 24 -11.326 3.419 4.767 1.00 0.00 C ATOM 295 OH TYR A 24 -11.287 3.854 6.072 1.00 0.00 O ATOM 0 H TYR A 24 -10.549 0.356 2.536 1.00 0.00 H new ATOM 0 HA TYR A 24 -11.270 0.178 -0.328 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -10.965 2.804 0.059 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -12.485 1.991 0.374 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -12.673 0.988 2.874 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -10.123 4.202 1.726 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.608 1.766 5.201 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -10.052 4.980 4.054 1.00 0.00 H new ATOM 0 HH TYR A 24 -10.723 4.653 6.134 1.00 0.00 H new ATOM 305 N ILE A 25 -8.970 0.526 -1.137 1.00 0.00 N ATOM 306 CA ILE A 25 -7.608 0.671 -1.637 1.00 0.00 C ATOM 307 C ILE A 25 -7.041 2.046 -1.298 1.00 0.00 C ATOM 308 O ILE A 25 -5.903 2.164 -0.845 1.00 0.00 O ATOM 309 CB ILE A 25 -7.543 0.464 -3.162 1.00 0.00 C ATOM 310 CG1 ILE A 25 -6.088 0.345 -3.621 1.00 0.00 C ATOM 311 CG2 ILE A 25 -8.239 1.609 -3.882 1.00 0.00 C ATOM 312 CD1 ILE A 25 -5.423 -0.945 -3.194 1.00 0.00 C ATOM 0 H ILE A 25 -9.621 0.107 -1.801 1.00 0.00 H new ATOM 0 HA ILE A 25 -7.009 -0.097 -1.148 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.060 -0.463 -3.410 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.051 0.421 -4.708 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -5.520 1.186 -3.223 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -8.185 1.448 -4.959 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -9.284 1.651 -3.574 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.748 2.549 -3.630 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -4.394 -0.961 -3.554 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -5.428 -1.014 -2.106 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.967 -1.791 -3.614 1.00 0.00 H new ATOM 324 N SER A 26 -7.844 3.082 -1.518 1.00 0.00 N ATOM 325 CA SER A 26 -7.423 4.449 -1.237 1.00 0.00 C ATOM 326 C SER A 26 -6.694 4.529 0.101 1.00 0.00 C ATOM 327 O SER A 26 -5.638 5.150 0.209 1.00 0.00 O ATOM 328 CB SER A 26 -8.631 5.387 -1.229 1.00 0.00 C ATOM 329 OG SER A 26 -9.344 5.311 -2.452 1.00 0.00 O ATOM 0 H SER A 26 -8.790 3.000 -1.890 1.00 0.00 H new ATOM 0 HA SER A 26 -6.737 4.760 -2.025 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.292 5.127 -0.402 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.299 6.411 -1.061 1.00 0.00 H new ATOM 0 HG SER A 26 -10.112 5.919 -2.421 1.00 0.00 H new ATOM 335 N ALA A 27 -7.268 3.894 1.118 1.00 0.00 N ATOM 336 CA ALA A 27 -6.673 3.891 2.449 1.00 0.00 C ATOM 337 C ALA A 27 -5.304 3.219 2.438 1.00 0.00 C ATOM 338 O ALA A 27 -4.334 3.754 2.976 1.00 0.00 O ATOM 339 CB ALA A 27 -7.597 3.195 3.438 1.00 0.00 C ATOM 0 H ALA A 27 -8.143 3.376 1.046 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.537 4.926 2.761 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.141 3.200 4.428 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.551 3.720 3.476 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.762 2.166 3.120 1.00 0.00 H new ATOM 345 N LEU A 28 -5.233 2.044 1.822 1.00 0.00 N ATOM 346 CA LEU A 28 -3.982 1.298 1.741 1.00 0.00 C ATOM 347 C LEU A 28 -2.869 2.163 1.156 1.00 0.00 C ATOM 348 O LEU A 28 -1.757 2.200 1.682 1.00 0.00 O ATOM 349 CB LEU A 28 -4.169 0.042 0.888 1.00 0.00 C ATOM 350 CG LEU A 28 -2.917 -0.484 0.185 1.00 0.00 C ATOM 351 CD1 LEU A 28 -1.913 -1.006 1.201 1.00 0.00 C ATOM 352 CD2 LEU A 28 -3.284 -1.573 -0.813 1.00 0.00 C ATOM 0 H LEU A 28 -6.026 1.588 1.372 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.696 1.005 2.751 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.564 -0.750 1.525 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.926 0.250 0.132 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.456 0.340 -0.359 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.029 -1.376 0.682 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.626 -0.200 1.876 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.363 -1.817 1.774 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.381 -1.936 -1.304 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.769 -2.397 -0.290 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.965 -1.167 -1.561 1.00 0.00 H new ATOM 364 N ARG A 29 -3.178 2.858 0.066 1.00 0.00 N ATOM 365 CA ARG A 29 -2.205 3.723 -0.589 1.00 0.00 C ATOM 366 C ARG A 29 -1.664 4.767 0.383 1.00 0.00 C ATOM 367 O ARG A 29 -0.462 5.034 0.418 1.00 0.00 O ATOM 368 CB ARG A 29 -2.838 4.415 -1.798 1.00 0.00 C ATOM 369 CG ARG A 29 -3.533 3.458 -2.752 1.00 0.00 C ATOM 370 CD ARG A 29 -2.536 2.554 -3.460 1.00 0.00 C ATOM 371 NE ARG A 29 -1.464 3.315 -4.098 1.00 0.00 N ATOM 372 CZ ARG A 29 -1.635 4.050 -5.191 1.00 0.00 C ATOM 373 NH1 ARG A 29 -2.828 4.123 -5.764 1.00 0.00 N ATOM 374 NH2 ARG A 29 -0.611 4.714 -5.712 1.00 0.00 N ATOM 0 H ARG A 29 -4.094 2.839 -0.382 1.00 0.00 H new ATOM 0 HA ARG A 29 -1.375 3.103 -0.928 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.560 5.153 -1.447 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -2.065 4.958 -2.341 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -4.250 2.849 -2.200 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.099 4.026 -3.490 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -2.107 1.855 -2.742 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.056 1.960 -4.212 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.534 3.280 -3.681 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -3.617 3.614 -5.366 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.957 4.688 -6.603 1.00 0.00 H new ATOM 0 HH21 ARG A 29 0.308 4.660 -5.273 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -0.743 5.278 -6.551 1.00 0.00 H new ATOM 388 N ILE A 30 -2.559 5.356 1.169 1.00 0.00 N ATOM 389 CA ILE A 30 -2.171 6.370 2.141 1.00 0.00 C ATOM 390 C ILE A 30 -1.224 5.794 3.188 1.00 0.00 C ATOM 391 O ILE A 30 -0.290 6.463 3.631 1.00 0.00 O ATOM 392 CB ILE A 30 -3.400 6.969 2.851 1.00 0.00 C ATOM 393 CG1 ILE A 30 -4.348 7.602 1.830 1.00 0.00 C ATOM 394 CG2 ILE A 30 -2.966 7.995 3.886 1.00 0.00 C ATOM 395 CD1 ILE A 30 -5.762 7.770 2.340 1.00 0.00 C ATOM 0 H ILE A 30 -3.557 5.148 1.152 1.00 0.00 H new ATOM 0 HA ILE A 30 -1.661 7.159 1.588 1.00 0.00 H new ATOM 0 HB ILE A 30 -3.931 6.167 3.364 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -3.957 8.577 1.539 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -4.366 6.985 0.932 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.846 8.409 4.379 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.326 7.516 4.627 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -2.414 8.797 3.395 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -6.377 8.224 1.563 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.172 6.795 2.604 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -5.757 8.412 3.221 1.00 0.00 H new ATOM 407 N HIS A 31 -1.471 4.548 3.580 1.00 0.00 N ATOM 408 CA HIS A 31 -0.638 3.881 4.574 1.00 0.00 C ATOM 409 C HIS A 31 0.725 3.523 3.989 1.00 0.00 C ATOM 410 O HIS A 31 1.755 3.700 4.639 1.00 0.00 O ATOM 411 CB HIS A 31 -1.332 2.619 5.088 1.00 0.00 C ATOM 412 CG HIS A 31 -0.383 1.576 5.593 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.164 1.606 6.858 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.114 0.468 4.995 1.00 0.00 C ATOM 415 CE1 HIS A 31 0.958 0.562 7.016 1.00 0.00 C ATOM 416 NE2 HIS A 31 0.945 -0.145 5.900 1.00 0.00 N ATOM 0 H HIS A 31 -2.241 3.980 3.225 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.488 4.569 5.406 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.018 2.893 5.890 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.934 2.193 4.285 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.103 0.129 3.993 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.522 0.326 7.906 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.467 -1.006 5.737 1.00 0.00 H new ATOM 424 N GLN A 32 0.722 3.018 2.760 1.00 0.00 N ATOM 425 CA GLN A 32 1.958 2.634 2.089 1.00 0.00 C ATOM 426 C GLN A 32 3.014 3.726 2.226 1.00 0.00 C ATOM 427 O GLN A 32 4.213 3.448 2.227 1.00 0.00 O ATOM 428 CB GLN A 32 1.693 2.347 0.610 1.00 0.00 C ATOM 429 CG GLN A 32 1.027 1.004 0.361 1.00 0.00 C ATOM 430 CD GLN A 32 1.192 0.527 -1.069 1.00 0.00 C ATOM 431 OE1 GLN A 32 1.775 -0.528 -1.320 1.00 0.00 O ATOM 432 NE2 GLN A 32 0.678 1.303 -2.015 1.00 0.00 N ATOM 0 H GLN A 32 -0.122 2.865 2.209 1.00 0.00 H new ATOM 0 HA GLN A 32 2.334 1.729 2.566 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.062 3.137 0.202 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.637 2.381 0.067 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.450 0.262 1.039 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.035 1.081 0.594 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.203 2.169 -1.762 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.758 1.033 -2.995 1.00 0.00 H new ATOM 441 N ARG A 33 2.560 4.970 2.342 1.00 0.00 N ATOM 442 CA ARG A 33 3.465 6.104 2.479 1.00 0.00 C ATOM 443 C ARG A 33 4.489 5.853 3.581 1.00 0.00 C ATOM 444 O ARG A 33 5.657 6.222 3.455 1.00 0.00 O ATOM 445 CB ARG A 33 2.677 7.380 2.781 1.00 0.00 C ATOM 446 CG ARG A 33 1.682 7.753 1.694 1.00 0.00 C ATOM 447 CD ARG A 33 0.764 8.879 2.142 1.00 0.00 C ATOM 448 NE ARG A 33 -0.340 9.089 1.209 1.00 0.00 N ATOM 449 CZ ARG A 33 -1.103 10.177 1.207 1.00 0.00 C ATOM 450 NH1 ARG A 33 -0.883 11.148 2.082 1.00 0.00 N ATOM 451 NH2 ARG A 33 -2.089 10.295 0.326 1.00 0.00 N ATOM 0 H ARG A 33 1.570 5.218 2.344 1.00 0.00 H new ATOM 0 HA ARG A 33 3.996 6.228 1.535 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.143 7.253 3.723 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.376 8.204 2.920 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.220 8.056 0.796 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.086 6.880 1.429 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.365 8.650 3.130 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.339 9.800 2.236 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.536 8.361 0.522 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.126 11.062 2.760 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.471 11.982 2.077 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.261 9.550 -0.350 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.675 11.130 0.325 1.00 0.00 H new ATOM 465 N VAL A 34 4.044 5.223 4.664 1.00 0.00 N ATOM 466 CA VAL A 34 4.921 4.922 5.789 1.00 0.00 C ATOM 467 C VAL A 34 6.087 4.041 5.356 1.00 0.00 C ATOM 468 O VAL A 34 7.189 4.141 5.897 1.00 0.00 O ATOM 469 CB VAL A 34 4.155 4.219 6.925 1.00 0.00 C ATOM 470 CG1 VAL A 34 2.890 4.988 7.273 1.00 0.00 C ATOM 471 CG2 VAL A 34 3.826 2.785 6.537 1.00 0.00 C ATOM 0 H VAL A 34 3.081 4.911 4.786 1.00 0.00 H new ATOM 0 HA VAL A 34 5.305 5.874 6.155 1.00 0.00 H new ATOM 0 HB VAL A 34 4.792 4.196 7.809 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.362 4.476 8.078 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.154 5.995 7.596 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.246 5.045 6.396 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.285 2.303 7.351 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.208 2.784 5.639 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.750 2.240 6.342 1.00 0.00 H new ATOM 481 N HIS A 35 5.838 3.179 4.375 1.00 0.00 N ATOM 482 CA HIS A 35 6.869 2.280 3.868 1.00 0.00 C ATOM 483 C HIS A 35 7.869 3.036 2.998 1.00 0.00 C ATOM 484 O HIS A 35 9.043 2.673 2.927 1.00 0.00 O ATOM 485 CB HIS A 35 6.234 1.144 3.065 1.00 0.00 C ATOM 486 CG HIS A 35 5.531 0.131 3.914 1.00 0.00 C ATOM 487 ND1 HIS A 35 6.196 -0.834 4.642 1.00 0.00 N ATOM 488 CD2 HIS A 35 4.212 -0.064 4.152 1.00 0.00 C ATOM 489 CE1 HIS A 35 5.317 -1.579 5.288 1.00 0.00 C ATOM 490 NE2 HIS A 35 4.106 -1.132 5.008 1.00 0.00 N ATOM 0 H HIS A 35 4.932 3.084 3.916 1.00 0.00 H new ATOM 0 HA HIS A 35 7.401 1.859 4.721 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.524 1.566 2.354 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.009 0.644 2.484 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.395 0.513 3.744 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.549 -2.412 5.935 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.234 -1.518 5.369 1.00 0.00 H new