USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 169 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 178:sc= -1.91 USER MOD Set 1.2: A 18 CYS SG : rot -131:sc= -0.476 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.02 K(o=-3.4,f=-4.2) USER MOD Single : A 14 LYS NZ :NH3+ 157:sc= -1.17! (180deg=-1.96!) USER MOD Single : A 16 ASN : amide:sc= -0.0853 X(o=-0.085,f=-0.13) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -1.52 K(o=-1.5,f=-0.82) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 1.398 6.310 -2.002 1.00 0.00 N ATOM 160 CA LYS A 14 0.568 6.122 -0.818 1.00 0.00 C ATOM 161 C LYS A 14 -0.328 4.896 -0.971 1.00 0.00 C ATOM 162 O LYS A 14 -0.725 4.540 -2.080 1.00 0.00 O ATOM 163 CB LYS A 14 -0.289 7.365 -0.567 1.00 0.00 C ATOM 164 CG LYS A 14 -1.487 7.474 -1.494 1.00 0.00 C ATOM 165 CD LYS A 14 -2.725 6.841 -0.882 1.00 0.00 C ATOM 166 CE LYS A 14 -3.539 7.855 -0.094 1.00 0.00 C ATOM 167 NZ LYS A 14 -4.956 7.428 0.064 1.00 0.00 N ATOM 0 HA LYS A 14 1.227 5.965 0.036 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.639 7.353 0.465 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.332 8.254 -0.683 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.684 8.523 -1.713 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.260 6.988 -2.443 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.343 6.411 -1.671 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.430 6.022 -0.226 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.090 7.995 0.889 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.505 8.820 -0.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.371 7.901 0.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.494 7.687 -0.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.995 6.397 0.198 1.00 0.00 H new ATOM 181 N CYS A 15 -0.643 4.256 0.150 1.00 0.00 N ATOM 182 CA CYS A 15 -1.492 3.071 0.142 1.00 0.00 C ATOM 183 C CYS A 15 -2.956 3.453 -0.056 1.00 0.00 C ATOM 184 O CYS A 15 -3.684 3.683 0.909 1.00 0.00 O ATOM 185 CB CYS A 15 -1.329 2.291 1.448 1.00 0.00 C ATOM 186 SG CYS A 15 -2.079 0.632 1.422 1.00 0.00 S ATOM 0 H CYS A 15 -0.323 4.539 1.076 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.183 2.439 -0.691 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.266 2.194 1.671 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.774 2.866 2.260 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.858 0.038 2.557 1.00 0.00 H new ATOM 191 N ASN A 16 -3.381 3.518 -1.314 1.00 0.00 N ATOM 192 CA ASN A 16 -4.758 3.872 -1.639 1.00 0.00 C ATOM 193 C ASN A 16 -5.738 3.118 -0.746 1.00 0.00 C ATOM 194 O ASN A 16 -6.815 3.621 -0.428 1.00 0.00 O ATOM 195 CB ASN A 16 -5.051 3.567 -3.109 1.00 0.00 C ATOM 196 CG ASN A 16 -4.109 4.293 -4.049 1.00 0.00 C ATOM 197 OD1 ASN A 16 -3.127 3.722 -4.525 1.00 0.00 O ATOM 198 ND2 ASN A 16 -4.404 5.559 -4.321 1.00 0.00 N ATOM 0 H ASN A 16 -2.791 3.330 -2.125 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.884 4.941 -1.465 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.971 2.493 -3.277 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.078 3.850 -3.338 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.806 6.099 -4.947 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.228 5.992 -3.904 1.00 0.00 H new ATOM 205 N GLU A 17 -5.357 1.909 -0.345 1.00 0.00 N ATOM 206 CA GLU A 17 -6.203 1.086 0.511 1.00 0.00 C ATOM 207 C GLU A 17 -6.596 1.843 1.776 1.00 0.00 C ATOM 208 O GLU A 17 -7.780 2.036 2.055 1.00 0.00 O ATOM 209 CB GLU A 17 -5.482 -0.211 0.883 1.00 0.00 C ATOM 210 CG GLU A 17 -4.982 -0.996 -0.318 1.00 0.00 C ATOM 211 CD GLU A 17 -4.908 -2.487 -0.051 1.00 0.00 C ATOM 212 OE1 GLU A 17 -5.977 -3.113 0.109 1.00 0.00 O ATOM 213 OE2 GLU A 17 -3.784 -3.027 -0.003 1.00 0.00 O ATOM 0 H GLU A 17 -4.468 1.478 -0.599 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.110 0.843 -0.043 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.637 0.026 1.529 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.159 -0.840 1.461 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.642 -0.815 -1.166 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.994 -0.632 -0.600 1.00 0.00 H new ATOM 220 N CYS A 18 -5.595 2.269 2.539 1.00 0.00 N ATOM 221 CA CYS A 18 -5.835 3.004 3.775 1.00 0.00 C ATOM 222 C CYS A 18 -5.516 4.486 3.598 1.00 0.00 C ATOM 223 O CYS A 18 -6.291 5.351 4.002 1.00 0.00 O ATOM 224 CB CYS A 18 -4.990 2.422 4.911 1.00 0.00 C ATOM 225 SG CYS A 18 -3.195 2.482 4.609 1.00 0.00 S ATOM 0 H CYS A 18 -4.610 2.118 2.323 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.891 2.905 4.028 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.211 2.966 5.829 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.286 1.386 5.075 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.675 1.315 4.851 1.00 0.00 H new ATOM 230 N GLY A 19 -4.367 4.770 2.990 1.00 0.00 N ATOM 231 CA GLY A 19 -3.966 6.147 2.770 1.00 0.00 C ATOM 232 C GLY A 19 -2.706 6.512 3.530 1.00 0.00 C ATOM 233 O GLY A 19 -2.635 7.569 4.158 1.00 0.00 O ATOM 0 H GLY A 19 -3.708 4.071 2.647 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.804 6.309 1.704 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.775 6.811 3.074 1.00 0.00 H new ATOM 237 N LYS A 20 -1.709 5.636 3.476 1.00 0.00 N ATOM 238 CA LYS A 20 -0.445 5.870 4.165 1.00 0.00 C ATOM 239 C LYS A 20 0.632 6.323 3.185 1.00 0.00 C ATOM 240 O LYS A 20 1.001 5.588 2.269 1.00 0.00 O ATOM 241 CB LYS A 20 0.008 4.600 4.887 1.00 0.00 C ATOM 242 CG LYS A 20 1.009 4.858 6.000 1.00 0.00 C ATOM 243 CD LYS A 20 2.318 5.405 5.457 1.00 0.00 C ATOM 244 CE LYS A 20 3.497 4.998 6.328 1.00 0.00 C ATOM 245 NZ LYS A 20 3.633 5.876 7.523 1.00 0.00 N ATOM 0 H LYS A 20 -1.752 4.756 2.962 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.600 6.661 4.898 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.865 4.098 5.304 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.452 3.918 4.161 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.586 5.565 6.714 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.198 3.932 6.543 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.472 5.041 4.441 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.264 6.492 5.401 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.371 3.964 6.649 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.414 5.040 5.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.447 5.566 8.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.779 6.859 7.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.768 5.817 8.097 1.00 0.00 H new ATOM 259 N ALA A 21 1.135 7.537 3.385 1.00 0.00 N ATOM 260 CA ALA A 21 2.173 8.086 2.521 1.00 0.00 C ATOM 261 C ALA A 21 3.554 7.597 2.945 1.00 0.00 C ATOM 262 O ALA A 21 3.994 7.845 4.068 1.00 0.00 O ATOM 263 CB ALA A 21 2.122 9.606 2.535 1.00 0.00 C ATOM 0 H ALA A 21 0.840 8.159 4.138 1.00 0.00 H new ATOM 0 HA ALA A 21 1.988 7.737 1.505 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.903 10.002 1.886 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.148 9.941 2.178 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.279 9.966 3.552 1.00 0.00 H new ATOM 269 N PHE A 22 4.235 6.902 2.039 1.00 0.00 N ATOM 270 CA PHE A 22 5.566 6.378 2.320 1.00 0.00 C ATOM 271 C PHE A 22 6.630 7.155 1.551 1.00 0.00 C ATOM 272 O PHE A 22 6.326 7.856 0.585 1.00 0.00 O ATOM 273 CB PHE A 22 5.640 4.893 1.956 1.00 0.00 C ATOM 274 CG PHE A 22 4.524 4.076 2.543 1.00 0.00 C ATOM 275 CD1 PHE A 22 3.253 4.118 1.993 1.00 0.00 C ATOM 276 CD2 PHE A 22 4.747 3.267 3.645 1.00 0.00 C ATOM 277 CE1 PHE A 22 2.225 3.367 2.531 1.00 0.00 C ATOM 278 CE2 PHE A 22 3.723 2.513 4.187 1.00 0.00 C ATOM 279 CZ PHE A 22 2.460 2.565 3.630 1.00 0.00 C ATOM 0 H PHE A 22 3.887 6.689 1.104 1.00 0.00 H new ATOM 0 HA PHE A 22 5.757 6.494 3.387 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.622 4.792 0.871 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.593 4.490 2.298 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.063 4.745 1.134 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.732 3.225 4.086 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.239 3.407 2.092 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.910 1.884 5.045 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.658 1.979 4.054 1.00 0.00 H new ATOM 289 N SER A 23 7.879 7.026 1.986 1.00 0.00 N ATOM 290 CA SER A 23 8.989 7.719 1.342 1.00 0.00 C ATOM 291 C SER A 23 9.434 6.980 0.083 1.00 0.00 C ATOM 292 O SER A 23 9.699 7.596 -0.949 1.00 0.00 O ATOM 293 CB SER A 23 10.165 7.853 2.311 1.00 0.00 C ATOM 294 OG SER A 23 10.974 8.968 1.979 1.00 0.00 O ATOM 0 H SER A 23 8.148 6.448 2.782 1.00 0.00 H new ATOM 0 HA SER A 23 8.647 8.714 1.057 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.791 7.961 3.329 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.766 6.944 2.287 1.00 0.00 H new ATOM 0 HG SER A 23 11.718 9.033 2.614 1.00 0.00 H new ATOM 300 N GLN A 24 9.512 5.657 0.178 1.00 0.00 N ATOM 301 CA GLN A 24 9.926 4.833 -0.952 1.00 0.00 C ATOM 302 C GLN A 24 8.917 3.720 -1.212 1.00 0.00 C ATOM 303 O GLN A 24 8.229 3.264 -0.298 1.00 0.00 O ATOM 304 CB GLN A 24 11.309 4.234 -0.695 1.00 0.00 C ATOM 305 CG GLN A 24 11.892 3.509 -1.898 1.00 0.00 C ATOM 306 CD GLN A 24 12.675 4.431 -2.811 1.00 0.00 C ATOM 307 OE1 GLN A 24 12.364 5.616 -2.932 1.00 0.00 O ATOM 308 NE2 GLN A 24 13.698 3.890 -3.462 1.00 0.00 N ATOM 0 H GLN A 24 9.294 5.133 1.025 1.00 0.00 H new ATOM 0 HA GLN A 24 9.973 5.470 -1.835 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.991 5.030 -0.396 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.245 3.538 0.142 1.00 0.00 H new ATOM 0 HG2 GLN A 24 12.544 2.706 -1.553 1.00 0.00 H new ATOM 0 HG3 GLN A 24 11.085 3.044 -2.463 1.00 0.00 H new ATOM 0 HE21 GLN A 24 13.921 2.903 -3.332 1.00 0.00 H new ATOM 0 HE22 GLN A 24 14.261 4.461 -4.092 1.00 0.00 H new ATOM 317 N THR A 25 8.832 3.285 -2.466 1.00 0.00 N ATOM 318 CA THR A 25 7.906 2.226 -2.847 1.00 0.00 C ATOM 319 C THR A 25 8.006 1.040 -1.895 1.00 0.00 C ATOM 320 O THR A 25 6.998 0.567 -1.369 1.00 0.00 O ATOM 321 CB THR A 25 8.169 1.740 -4.285 1.00 0.00 C ATOM 322 OG1 THR A 25 8.170 2.853 -5.186 1.00 0.00 O ATOM 323 CG2 THR A 25 7.115 0.732 -4.716 1.00 0.00 C ATOM 0 H THR A 25 9.394 3.650 -3.235 1.00 0.00 H new ATOM 0 HA THR A 25 6.903 2.648 -2.792 1.00 0.00 H new ATOM 0 HB THR A 25 9.144 1.254 -4.309 1.00 0.00 H new ATOM 0 HG1 THR A 25 8.340 2.536 -6.098 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.321 0.403 -5.734 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.137 -0.127 -4.046 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.130 1.197 -4.677 1.00 0.00 H new ATOM 331 N SER A 26 9.228 0.563 -1.677 1.00 0.00 N ATOM 332 CA SER A 26 9.459 -0.571 -0.790 1.00 0.00 C ATOM 333 C SER A 26 8.686 -0.406 0.515 1.00 0.00 C ATOM 334 O SER A 26 7.970 -1.311 0.945 1.00 0.00 O ATOM 335 CB SER A 26 10.953 -0.719 -0.496 1.00 0.00 C ATOM 336 OG SER A 26 11.195 -1.814 0.370 1.00 0.00 O ATOM 0 H SER A 26 10.073 0.944 -2.103 1.00 0.00 H new ATOM 0 HA SER A 26 9.104 -1.471 -1.291 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.498 -0.861 -1.429 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.330 0.198 -0.043 1.00 0.00 H new ATOM 0 HG SER A 26 12.157 -1.889 0.542 1.00 0.00 H new ATOM 342 N LYS A 27 8.835 0.756 1.141 1.00 0.00 N ATOM 343 CA LYS A 27 8.152 1.043 2.397 1.00 0.00 C ATOM 344 C LYS A 27 6.658 0.753 2.282 1.00 0.00 C ATOM 345 O LYS A 27 6.086 0.048 3.113 1.00 0.00 O ATOM 346 CB LYS A 27 8.370 2.503 2.798 1.00 0.00 C ATOM 347 CG LYS A 27 9.781 2.799 3.274 1.00 0.00 C ATOM 348 CD LYS A 27 10.002 2.316 4.698 1.00 0.00 C ATOM 349 CE LYS A 27 11.379 2.708 5.212 1.00 0.00 C ATOM 350 NZ LYS A 27 12.399 1.664 4.916 1.00 0.00 N ATOM 0 H LYS A 27 9.424 1.516 0.799 1.00 0.00 H new ATOM 0 HA LYS A 27 8.572 0.395 3.167 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.141 3.143 1.946 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.667 2.763 3.589 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.499 2.317 2.610 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.967 3.872 3.220 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.236 2.737 5.349 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.893 1.232 4.737 1.00 0.00 H new ATOM 0 HE2 LYS A 27 11.682 3.651 4.757 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.331 2.874 6.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 13.324 1.968 5.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 12.123 0.770 5.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 12.463 1.523 3.888 1.00 0.00 H new ATOM 364 N LEU A 28 6.033 1.301 1.246 1.00 0.00 N ATOM 365 CA LEU A 28 4.605 1.100 1.021 1.00 0.00 C ATOM 366 C LEU A 28 4.257 -0.385 1.025 1.00 0.00 C ATOM 367 O LEU A 28 3.382 -0.825 1.770 1.00 0.00 O ATOM 368 CB LEU A 28 4.185 1.731 -0.308 1.00 0.00 C ATOM 369 CG LEU A 28 2.942 1.135 -0.970 1.00 0.00 C ATOM 370 CD1 LEU A 28 1.683 1.584 -0.244 1.00 0.00 C ATOM 371 CD2 LEU A 28 2.881 1.526 -2.439 1.00 0.00 C ATOM 0 H LEU A 28 6.492 1.888 0.549 1.00 0.00 H new ATOM 0 HA LEU A 28 4.062 1.583 1.833 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.010 2.794 -0.143 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.018 1.649 -1.006 1.00 0.00 H new ATOM 0 HG LEU A 28 3.005 0.049 -0.906 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.809 1.150 -0.729 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.724 1.253 0.794 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.613 2.671 -0.275 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.990 1.093 -2.894 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.841 2.612 -2.525 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.768 1.154 -2.952 1.00 0.00 H new ATOM 383 N ALA A 29 4.950 -1.152 0.190 1.00 0.00 N ATOM 384 CA ALA A 29 4.716 -2.588 0.100 1.00 0.00 C ATOM 385 C ALA A 29 4.811 -3.246 1.472 1.00 0.00 C ATOM 386 O ALA A 29 3.851 -3.850 1.949 1.00 0.00 O ATOM 387 CB ALA A 29 5.708 -3.225 -0.862 1.00 0.00 C ATOM 0 H ALA A 29 5.678 -0.803 -0.434 1.00 0.00 H new ATOM 0 HA ALA A 29 3.706 -2.744 -0.280 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.522 -4.297 -0.919 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.591 -2.783 -1.851 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.723 -3.052 -0.505 1.00 0.00 H new ATOM 393 N ARG A 30 5.976 -3.125 2.102 1.00 0.00 N ATOM 394 CA ARG A 30 6.196 -3.711 3.419 1.00 0.00 C ATOM 395 C ARG A 30 4.968 -3.532 4.306 1.00 0.00 C ATOM 396 O ARG A 30 4.728 -4.321 5.220 1.00 0.00 O ATOM 397 CB ARG A 30 7.417 -3.074 4.086 1.00 0.00 C ATOM 398 CG ARG A 30 7.708 -3.621 5.473 1.00 0.00 C ATOM 399 CD ARG A 30 8.700 -2.744 6.221 1.00 0.00 C ATOM 400 NE ARG A 30 8.052 -1.594 6.846 1.00 0.00 N ATOM 401 CZ ARG A 30 8.697 -0.697 7.582 1.00 0.00 C ATOM 402 NH1 ARG A 30 10.002 -0.816 7.785 1.00 0.00 N ATOM 403 NH2 ARG A 30 8.037 0.323 8.117 1.00 0.00 N ATOM 0 H ARG A 30 6.781 -2.627 1.722 1.00 0.00 H new ATOM 0 HA ARG A 30 6.376 -4.778 3.289 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.290 -3.231 3.452 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.263 -1.997 4.154 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.780 -3.688 6.041 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.105 -4.633 5.390 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.203 -3.336 6.985 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.468 -2.396 5.531 1.00 0.00 H new ATOM 0 HE ARG A 30 7.048 -1.473 6.709 1.00 0.00 H new ATOM 0 HH11 ARG A 30 10.513 -1.598 7.375 1.00 0.00 H new ATOM 0 HH12 ARG A 30 10.495 -0.125 8.351 1.00 0.00 H new ATOM 0 HH21 ARG A 30 7.033 0.418 7.963 1.00 0.00 H new ATOM 0 HH22 ARG A 30 8.534 1.012 8.682 1.00 0.00 H new ATOM 417 N HIS A 31 4.192 -2.488 4.031 1.00 0.00 N ATOM 418 CA HIS A 31 2.988 -2.205 4.803 1.00 0.00 C ATOM 419 C HIS A 31 1.772 -2.890 4.186 1.00 0.00 C ATOM 420 O HIS A 31 1.024 -3.585 4.874 1.00 0.00 O ATOM 421 CB HIS A 31 2.751 -0.697 4.885 1.00 0.00 C ATOM 422 CG HIS A 31 1.312 -0.326 5.074 1.00 0.00 C ATOM 423 ND1 HIS A 31 0.780 0.026 6.296 1.00 0.00 N ATOM 424 CD2 HIS A 31 0.293 -0.251 4.186 1.00 0.00 C ATOM 425 CE1 HIS A 31 -0.504 0.299 6.153 1.00 0.00 C ATOM 426 NE2 HIS A 31 -0.825 0.139 4.882 1.00 0.00 N ATOM 0 H HIS A 31 4.376 -1.824 3.279 1.00 0.00 H new ATOM 0 HA HIS A 31 3.132 -2.598 5.810 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.334 -0.290 5.711 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.121 -0.229 3.973 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.298 0.069 7.174 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.349 -0.459 3.128 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.177 0.602 6.941 1.00 0.00 H new ATOM 434 N GLN A 32 1.582 -2.689 2.886 1.00 0.00 N ATOM 435 CA GLN A 32 0.457 -3.286 2.177 1.00 0.00 C ATOM 436 C GLN A 32 0.313 -4.763 2.530 1.00 0.00 C ATOM 437 O GLN A 32 -0.746 -5.358 2.333 1.00 0.00 O ATOM 438 CB GLN A 32 0.635 -3.126 0.667 1.00 0.00 C ATOM 439 CG GLN A 32 0.548 -1.684 0.193 1.00 0.00 C ATOM 440 CD GLN A 32 0.681 -1.554 -1.311 1.00 0.00 C ATOM 441 OE1 GLN A 32 -0.036 -0.780 -1.945 1.00 0.00 O ATOM 442 NE2 GLN A 32 1.602 -2.314 -1.892 1.00 0.00 N ATOM 0 H GLN A 32 2.193 -2.117 2.303 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.450 -2.767 2.485 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.602 -3.537 0.378 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.127 -3.714 0.155 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.405 -1.259 0.507 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.332 -1.099 0.675 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.175 -2.942 -1.328 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.737 -2.270 -2.902 1.00 0.00 H new ATOM 451 N ARG A 33 1.386 -5.348 3.053 1.00 0.00 N ATOM 452 CA ARG A 33 1.379 -6.756 3.432 1.00 0.00 C ATOM 453 C ARG A 33 0.310 -7.031 4.485 1.00 0.00 C ATOM 454 O ARG A 33 -0.028 -8.184 4.756 1.00 0.00 O ATOM 455 CB ARG A 33 2.753 -7.169 3.965 1.00 0.00 C ATOM 456 CG ARG A 33 3.913 -6.601 3.164 1.00 0.00 C ATOM 457 CD ARG A 33 3.717 -6.817 1.671 1.00 0.00 C ATOM 458 NE ARG A 33 4.989 -6.960 0.968 1.00 0.00 N ATOM 459 CZ ARG A 33 5.688 -8.089 0.935 1.00 0.00 C ATOM 460 NH1 ARG A 33 5.240 -9.167 1.563 1.00 0.00 N ATOM 461 NH2 ARG A 33 6.837 -8.140 0.274 1.00 0.00 N ATOM 0 H ARG A 33 2.270 -4.869 3.224 1.00 0.00 H new ATOM 0 HA ARG A 33 1.149 -7.344 2.544 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.844 -6.843 5.001 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.821 -8.257 3.966 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.011 -5.535 3.369 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.842 -7.073 3.482 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.111 -7.709 1.510 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.164 -5.976 1.252 1.00 0.00 H new ATOM 0 HE ARG A 33 5.361 -6.148 0.475 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.357 -9.130 2.073 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.778 -10.033 1.537 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.184 -7.312 -0.209 1.00 0.00 H new ATOM 0 HH22 ARG A 33 7.373 -9.007 0.249 1.00 0.00 H new ATOM 475 N ILE A 34 -0.219 -5.964 5.076 1.00 0.00 N ATOM 476 CA ILE A 34 -1.250 -6.091 6.099 1.00 0.00 C ATOM 477 C ILE A 34 -2.644 -6.029 5.484 1.00 0.00 C ATOM 478 O ILE A 34 -3.645 -6.268 6.162 1.00 0.00 O ATOM 479 CB ILE A 34 -1.122 -4.988 7.167 1.00 0.00 C ATOM 480 CG1 ILE A 34 -1.983 -3.781 6.790 1.00 0.00 C ATOM 481 CG2 ILE A 34 0.333 -4.578 7.332 1.00 0.00 C ATOM 482 CD1 ILE A 34 -1.622 -3.176 5.451 1.00 0.00 C ATOM 0 H ILE A 34 0.049 -5.003 4.864 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.107 -7.062 6.573 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.478 -5.381 8.119 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.030 -4.083 6.773 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.884 -3.019 7.563 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.408 -3.798 8.090 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.922 -5.442 7.641 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.714 -4.200 6.383 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.273 -2.325 5.249 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.584 -2.843 5.470 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.748 -3.924 4.668 1.00 0.00 H new