USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=5 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 130:sc= -0.696 USER MOD Set 1.2: A 18 CYS SG : rot -39:sc= -0.422 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.29 X(o=-9.6,f=-9.7) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -6.17! C(o=-9.6!,f=-7.9!) USER MOD Single : A 14 LYS NZ :NH3+ 137:sc= 1.21 (180deg=-0.891) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.457 K(o=-0.46,f=-3!) USER MOD Single : A 25 ASN : amide:sc= -0.0475 K(o=-0.047,f=-1.8!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.726 K(o=-0.73,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 -3.230 -2.900 -1.427 1.00 0.00 N ATOM 160 CA LYS A 14 -1.866 -3.262 -1.060 1.00 0.00 C ATOM 161 C LYS A 14 -0.864 -2.273 -1.648 1.00 0.00 C ATOM 162 O LYS A 14 -0.944 -1.918 -2.824 1.00 0.00 O ATOM 163 CB LYS A 14 -1.545 -4.678 -1.543 1.00 0.00 C ATOM 164 CG LYS A 14 -0.061 -5.000 -1.537 1.00 0.00 C ATOM 165 CD LYS A 14 0.192 -6.469 -1.832 1.00 0.00 C ATOM 166 CE LYS A 14 1.460 -6.964 -1.153 1.00 0.00 C ATOM 167 NZ LYS A 14 1.229 -7.294 0.281 1.00 0.00 N ATOM 0 HA LYS A 14 -1.787 -3.229 0.027 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.067 -5.396 -0.910 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.932 -4.804 -2.554 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.448 -4.386 -2.280 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.364 -4.744 -0.566 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.658 -7.061 -1.493 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.274 -6.616 -2.909 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.830 -7.847 -1.674 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.235 -6.201 -1.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.709 -8.187 0.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.608 -6.531 0.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.208 -7.395 0.454 1.00 0.00 H new ATOM 181 N CYS A 15 0.080 -1.834 -0.822 1.00 0.00 N ATOM 182 CA CYS A 15 1.099 -0.888 -1.260 1.00 0.00 C ATOM 183 C CYS A 15 2.120 -1.568 -2.167 1.00 0.00 C ATOM 184 O CYS A 15 2.350 -2.773 -2.066 1.00 0.00 O ATOM 185 CB CYS A 15 1.806 -0.272 -0.050 1.00 0.00 C ATOM 186 SG CYS A 15 3.295 0.690 -0.470 1.00 0.00 S ATOM 0 H CYS A 15 0.160 -2.118 0.154 1.00 0.00 H new ATOM 0 HA CYS A 15 0.606 -0.098 -1.826 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.105 0.375 0.477 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.084 -1.069 0.640 1.00 0.00 H new ATOM 0 HG CYS A 15 3.235 1.855 0.104 1.00 0.00 H new ATOM 191 N ASN A 16 2.730 -0.788 -3.053 1.00 0.00 N ATOM 192 CA ASN A 16 3.726 -1.315 -3.978 1.00 0.00 C ATOM 193 C ASN A 16 5.136 -0.936 -3.533 1.00 0.00 C ATOM 194 O ASN A 16 6.092 -1.670 -3.779 1.00 0.00 O ATOM 195 CB ASN A 16 3.468 -0.790 -5.392 1.00 0.00 C ATOM 196 CG ASN A 16 2.118 -1.224 -5.931 1.00 0.00 C ATOM 197 OD1 ASN A 16 1.962 -2.345 -6.415 1.00 0.00 O ATOM 198 ND2 ASN A 16 1.135 -0.334 -5.851 1.00 0.00 N ATOM 0 H ASN A 16 2.552 0.212 -3.150 1.00 0.00 H new ATOM 0 HA ASN A 16 3.644 -2.402 -3.980 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.522 0.299 -5.388 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.254 -1.146 -6.058 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.205 -0.568 -6.199 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.310 0.584 -5.442 1.00 0.00 H new ATOM 205 N GLU A 17 5.255 0.214 -2.877 1.00 0.00 N ATOM 206 CA GLU A 17 6.547 0.689 -2.398 1.00 0.00 C ATOM 207 C GLU A 17 7.199 -0.340 -1.479 1.00 0.00 C ATOM 208 O GLU A 17 8.325 -0.777 -1.716 1.00 0.00 O ATOM 209 CB GLU A 17 6.385 2.019 -1.659 1.00 0.00 C ATOM 210 CG GLU A 17 5.940 3.163 -2.555 1.00 0.00 C ATOM 211 CD GLU A 17 7.101 3.834 -3.264 1.00 0.00 C ATOM 212 OE1 GLU A 17 7.595 3.268 -4.261 1.00 0.00 O ATOM 213 OE2 GLU A 17 7.515 4.926 -2.820 1.00 0.00 O ATOM 0 H GLU A 17 4.473 0.833 -2.665 1.00 0.00 H new ATOM 0 HA GLU A 17 7.193 0.839 -3.263 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.658 1.893 -0.857 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.333 2.283 -1.191 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.235 2.786 -3.296 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.408 3.903 -1.957 1.00 0.00 H new ATOM 220 N CYS A 18 6.482 -0.722 -0.427 1.00 0.00 N ATOM 221 CA CYS A 18 6.989 -1.698 0.530 1.00 0.00 C ATOM 222 C CYS A 18 6.261 -3.032 0.385 1.00 0.00 C ATOM 223 O CYS A 18 6.880 -4.094 0.403 1.00 0.00 O ATOM 224 CB CYS A 18 6.832 -1.172 1.958 1.00 0.00 C ATOM 225 SG CYS A 18 5.115 -0.781 2.422 1.00 0.00 S ATOM 0 H CYS A 18 5.548 -0.370 -0.216 1.00 0.00 H new ATOM 0 HA CYS A 18 8.047 -1.857 0.322 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.224 -1.915 2.652 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.441 -0.275 2.072 1.00 0.00 H new ATOM 0 HG CYS A 18 4.508 -0.229 1.414 1.00 0.00 H new ATOM 230 N GLY A 19 4.941 -2.966 0.240 1.00 0.00 N ATOM 231 CA GLY A 19 4.150 -4.174 0.093 1.00 0.00 C ATOM 232 C GLY A 19 3.158 -4.358 1.224 1.00 0.00 C ATOM 233 O GLY A 19 2.677 -5.466 1.464 1.00 0.00 O ATOM 0 H GLY A 19 4.406 -2.098 0.222 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.613 -4.140 -0.855 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.814 -5.037 0.052 1.00 0.00 H new ATOM 237 N LYS A 20 2.851 -3.271 1.923 1.00 0.00 N ATOM 238 CA LYS A 20 1.911 -3.316 3.037 1.00 0.00 C ATOM 239 C LYS A 20 0.489 -3.553 2.538 1.00 0.00 C ATOM 240 O LYS A 20 0.236 -3.565 1.333 1.00 0.00 O ATOM 241 CB LYS A 20 1.972 -2.013 3.836 1.00 0.00 C ATOM 242 CG LYS A 20 1.644 -2.187 5.309 1.00 0.00 C ATOM 243 CD LYS A 20 2.360 -1.156 6.166 1.00 0.00 C ATOM 244 CE LYS A 20 1.833 -1.154 7.593 1.00 0.00 C ATOM 245 NZ LYS A 20 2.567 -2.121 8.456 1.00 0.00 N ATOM 0 H LYS A 20 3.240 -2.347 1.738 1.00 0.00 H new ATOM 0 HA LYS A 20 2.193 -4.145 3.685 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.970 -1.586 3.743 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.276 -1.296 3.400 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.568 -2.099 5.456 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.929 -3.189 5.630 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.430 -1.366 6.172 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.232 -0.166 5.729 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.923 -0.152 8.012 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.772 -1.403 7.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.179 -2.090 9.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.460 -3.081 8.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.575 -1.868 8.481 1.00 0.00 H new ATOM 259 N VAL A 21 -0.438 -3.739 3.473 1.00 0.00 N ATOM 260 CA VAL A 21 -1.835 -3.973 3.128 1.00 0.00 C ATOM 261 C VAL A 21 -2.763 -3.127 3.993 1.00 0.00 C ATOM 262 O VAL A 21 -2.466 -2.852 5.156 1.00 0.00 O ATOM 263 CB VAL A 21 -2.213 -5.457 3.288 1.00 0.00 C ATOM 264 CG1 VAL A 21 -3.714 -5.646 3.136 1.00 0.00 C ATOM 265 CG2 VAL A 21 -1.455 -6.311 2.283 1.00 0.00 C ATOM 0 H VAL A 21 -0.246 -3.732 4.475 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.955 -3.687 2.083 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.931 -5.779 4.290 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.961 -6.701 3.252 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.233 -5.065 3.899 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.025 -5.307 2.148 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.734 -7.357 2.410 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.704 -5.990 1.272 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.383 -6.199 2.446 1.00 0.00 H new ATOM 275 N PHE A 22 -3.890 -2.719 3.419 1.00 0.00 N ATOM 276 CA PHE A 22 -4.863 -1.904 4.137 1.00 0.00 C ATOM 277 C PHE A 22 -6.287 -2.269 3.727 1.00 0.00 C ATOM 278 O PHE A 22 -6.500 -2.979 2.744 1.00 0.00 O ATOM 279 CB PHE A 22 -4.609 -0.418 3.874 1.00 0.00 C ATOM 280 CG PHE A 22 -3.170 -0.018 4.033 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.256 -0.252 3.019 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.732 0.592 5.198 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.931 0.114 3.164 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.409 0.961 5.348 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.507 0.723 4.329 1.00 0.00 C ATOM 0 H PHE A 22 -4.152 -2.940 2.458 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.749 -2.102 5.203 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.936 -0.175 2.863 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.220 0.173 4.557 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.582 -0.726 2.105 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.433 0.781 5.998 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.228 -0.076 2.367 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.080 1.435 6.261 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.527 1.012 4.443 1.00 0.00 H new ATOM 295 N THR A 23 -7.259 -1.778 4.489 1.00 0.00 N ATOM 296 CA THR A 23 -8.663 -2.053 4.208 1.00 0.00 C ATOM 297 C THR A 23 -9.336 -0.856 3.547 1.00 0.00 C ATOM 298 O THR A 23 -10.340 -1.003 2.851 1.00 0.00 O ATOM 299 CB THR A 23 -9.432 -2.417 5.491 1.00 0.00 C ATOM 300 OG1 THR A 23 -8.688 -3.374 6.254 1.00 0.00 O ATOM 301 CG2 THR A 23 -10.804 -2.984 5.158 1.00 0.00 C ATOM 0 H THR A 23 -7.100 -1.188 5.306 1.00 0.00 H new ATOM 0 HA THR A 23 -8.688 -2.903 3.526 1.00 0.00 H new ATOM 0 HB THR A 23 -9.564 -1.508 6.078 1.00 0.00 H new ATOM 0 HG1 THR A 23 -9.183 -3.599 7.069 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.328 -3.234 6.080 1.00 0.00 H new ATOM 0 HG22 THR A 23 -11.379 -2.243 4.603 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.689 -3.882 4.552 1.00 0.00 H new ATOM 309 N GLN A 24 -8.776 0.329 3.770 1.00 0.00 N ATOM 310 CA GLN A 24 -9.324 1.552 3.196 1.00 0.00 C ATOM 311 C GLN A 24 -8.365 2.149 2.171 1.00 0.00 C ATOM 312 O GLN A 24 -7.170 1.858 2.182 1.00 0.00 O ATOM 313 CB GLN A 24 -9.612 2.574 4.298 1.00 0.00 C ATOM 314 CG GLN A 24 -9.972 1.943 5.633 1.00 0.00 C ATOM 315 CD GLN A 24 -11.306 1.224 5.597 1.00 0.00 C ATOM 316 OE1 GLN A 24 -11.412 0.066 6.004 1.00 0.00 O ATOM 317 NE2 GLN A 24 -12.335 1.907 5.110 1.00 0.00 N ATOM 0 H GLN A 24 -7.944 0.468 4.344 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.257 1.300 2.691 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -8.737 3.210 4.430 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.430 3.220 3.978 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.191 1.238 5.920 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.001 2.717 6.400 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.203 2.864 4.784 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.258 1.474 5.062 1.00 0.00 H new ATOM 326 N ASN A 25 -8.899 2.985 1.286 1.00 0.00 N ATOM 327 CA ASN A 25 -8.090 3.622 0.253 1.00 0.00 C ATOM 328 C ASN A 25 -7.286 4.783 0.830 1.00 0.00 C ATOM 329 O ASN A 25 -6.174 5.065 0.382 1.00 0.00 O ATOM 330 CB ASN A 25 -8.982 4.122 -0.886 1.00 0.00 C ATOM 331 CG ASN A 25 -8.212 4.322 -2.177 1.00 0.00 C ATOM 332 OD1 ASN A 25 -7.090 3.839 -2.326 1.00 0.00 O ATOM 333 ND2 ASN A 25 -8.814 5.040 -3.119 1.00 0.00 N ATOM 0 H ASN A 25 -9.887 3.237 1.263 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.394 2.880 -0.137 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.788 3.407 -1.054 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.447 5.064 -0.594 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.345 5.210 -4.009 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -9.745 5.422 -2.952 1.00 0.00 H new ATOM 340 N SER A 26 -7.855 5.452 1.827 1.00 0.00 N ATOM 341 CA SER A 26 -7.193 6.585 2.464 1.00 0.00 C ATOM 342 C SER A 26 -6.001 6.120 3.295 1.00 0.00 C ATOM 343 O SER A 26 -4.913 6.690 3.213 1.00 0.00 O ATOM 344 CB SER A 26 -8.180 7.347 3.351 1.00 0.00 C ATOM 345 OG SER A 26 -9.277 7.830 2.595 1.00 0.00 O ATOM 0 H SER A 26 -8.773 5.229 2.212 1.00 0.00 H new ATOM 0 HA SER A 26 -6.831 7.250 1.680 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.541 6.692 4.144 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.671 8.182 3.833 1.00 0.00 H new ATOM 0 HG SER A 26 -9.894 8.312 3.185 1.00 0.00 H new ATOM 351 N HIS A 27 -6.214 5.079 4.094 1.00 0.00 N ATOM 352 CA HIS A 27 -5.157 4.536 4.940 1.00 0.00 C ATOM 353 C HIS A 27 -3.964 4.089 4.100 1.00 0.00 C ATOM 354 O HIS A 27 -2.820 4.134 4.554 1.00 0.00 O ATOM 355 CB HIS A 27 -5.686 3.360 5.761 1.00 0.00 C ATOM 356 CG HIS A 27 -6.809 3.729 6.681 1.00 0.00 C ATOM 357 ND1 HIS A 27 -7.198 2.944 7.746 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.626 4.808 6.692 1.00 0.00 C ATOM 359 CE1 HIS A 27 -8.208 3.523 8.371 1.00 0.00 C ATOM 360 NE2 HIS A 27 -8.487 4.656 7.752 1.00 0.00 N ATOM 0 H HIS A 27 -7.108 4.595 4.173 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.827 5.324 5.617 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.025 2.577 5.083 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.869 2.941 6.348 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.605 5.634 5.997 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.719 3.136 9.240 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.222 5.311 8.018 1.00 0.00 H new ATOM 368 N LEU A 28 -4.239 3.658 2.873 1.00 0.00 N ATOM 369 CA LEU A 28 -3.189 3.202 1.969 1.00 0.00 C ATOM 370 C LEU A 28 -2.448 4.386 1.355 1.00 0.00 C ATOM 371 O LEU A 28 -1.223 4.469 1.427 1.00 0.00 O ATOM 372 CB LEU A 28 -3.784 2.329 0.864 1.00 0.00 C ATOM 373 CG LEU A 28 -3.057 2.360 -0.481 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.666 1.762 -0.350 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.861 1.619 -1.539 1.00 0.00 C ATOM 0 H LEU A 28 -5.180 3.615 2.482 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.477 2.611 2.546 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.809 1.298 1.217 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.817 2.636 0.703 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.955 3.399 -0.793 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.164 1.793 -1.317 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.090 2.336 0.376 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.745 0.728 -0.015 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.329 1.651 -2.490 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.995 0.581 -1.233 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.836 2.093 -1.653 1.00 0.00 H new ATOM 387 N ALA A 29 -3.201 5.300 0.752 1.00 0.00 N ATOM 388 CA ALA A 29 -2.617 6.481 0.128 1.00 0.00 C ATOM 389 C ALA A 29 -1.759 7.258 1.121 1.00 0.00 C ATOM 390 O ALA A 29 -0.574 7.489 0.885 1.00 0.00 O ATOM 391 CB ALA A 29 -3.710 7.373 -0.440 1.00 0.00 C ATOM 0 H ALA A 29 -4.217 5.245 0.682 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.974 6.151 -0.688 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.259 8.251 -0.903 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.279 6.820 -1.188 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.376 7.688 0.363 1.00 0.00 H new ATOM 397 N ARG A 30 -2.367 7.660 2.233 1.00 0.00 N ATOM 398 CA ARG A 30 -1.660 8.414 3.261 1.00 0.00 C ATOM 399 C ARG A 30 -0.380 7.694 3.679 1.00 0.00 C ATOM 400 O ARG A 30 0.610 8.328 4.045 1.00 0.00 O ATOM 401 CB ARG A 30 -2.560 8.624 4.480 1.00 0.00 C ATOM 402 CG ARG A 30 -2.683 7.396 5.366 1.00 0.00 C ATOM 403 CD ARG A 30 -3.546 7.673 6.587 1.00 0.00 C ATOM 404 NE ARG A 30 -3.365 6.664 7.627 1.00 0.00 N ATOM 405 CZ ARG A 30 -2.275 6.575 8.381 1.00 0.00 C ATOM 406 NH1 ARG A 30 -1.275 7.429 8.212 1.00 0.00 N ATOM 407 NH2 ARG A 30 -2.184 5.629 9.307 1.00 0.00 N ATOM 0 H ARG A 30 -3.348 7.476 2.445 1.00 0.00 H new ATOM 0 HA ARG A 30 -1.392 9.385 2.844 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.168 9.451 5.072 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.553 8.918 4.141 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.114 6.575 4.793 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.691 7.076 5.685 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.300 8.656 6.989 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.594 7.703 6.290 1.00 0.00 H new ATOM 0 HE ARG A 30 -4.116 5.991 7.783 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.341 8.157 7.501 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.440 7.358 8.793 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.951 4.970 9.440 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.347 5.561 9.886 1.00 0.00 H new ATOM 421 N HIS A 31 -0.409 6.367 3.622 1.00 0.00 N ATOM 422 CA HIS A 31 0.749 5.561 3.994 1.00 0.00 C ATOM 423 C HIS A 31 1.875 5.724 2.977 1.00 0.00 C ATOM 424 O HIS A 31 3.024 5.969 3.344 1.00 0.00 O ATOM 425 CB HIS A 31 0.356 4.087 4.105 1.00 0.00 C ATOM 426 CG HIS A 31 1.492 3.144 3.850 1.00 0.00 C ATOM 427 ND1 HIS A 31 2.475 2.881 4.780 1.00 0.00 N ATOM 428 CD2 HIS A 31 1.795 2.398 2.762 1.00 0.00 C ATOM 429 CE1 HIS A 31 3.336 2.016 4.274 1.00 0.00 C ATOM 430 NE2 HIS A 31 2.946 1.707 3.051 1.00 0.00 N ATOM 0 H HIS A 31 -1.221 5.827 3.322 1.00 0.00 H new ATOM 0 HA HIS A 31 1.106 5.909 4.963 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.044 3.900 5.102 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.445 3.878 3.396 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.236 2.354 1.839 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.210 1.628 4.775 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.422 1.060 2.423 1.00 0.00 H new ATOM 438 N ARG A 32 1.536 5.587 1.699 1.00 0.00 N ATOM 439 CA ARG A 32 2.519 5.718 0.630 1.00 0.00 C ATOM 440 C ARG A 32 3.383 6.958 0.835 1.00 0.00 C ATOM 441 O ARG A 32 4.481 7.059 0.289 1.00 0.00 O ATOM 442 CB ARG A 32 1.819 5.789 -0.728 1.00 0.00 C ATOM 443 CG ARG A 32 1.433 4.429 -1.287 1.00 0.00 C ATOM 444 CD ARG A 32 0.351 4.550 -2.349 1.00 0.00 C ATOM 445 NE ARG A 32 0.859 5.146 -3.582 1.00 0.00 N ATOM 446 CZ ARG A 32 0.282 4.986 -4.768 1.00 0.00 C ATOM 447 NH1 ARG A 32 -0.818 4.254 -4.880 1.00 0.00 N ATOM 448 NH2 ARG A 32 0.804 5.560 -5.844 1.00 0.00 N ATOM 0 H ARG A 32 0.589 5.385 1.379 1.00 0.00 H new ATOM 0 HA ARG A 32 3.164 4.840 0.653 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.922 6.401 -0.633 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.474 6.292 -1.439 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.312 3.947 -1.715 1.00 0.00 H new ATOM 0 HG3 ARG A 32 1.081 3.789 -0.478 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.057 3.563 -2.565 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.469 5.157 -1.964 1.00 0.00 H new ATOM 0 HE ARG A 32 1.703 5.716 -3.530 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.223 3.812 -4.055 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.259 4.133 -5.792 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.649 6.125 -5.761 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.360 5.436 -6.754 1.00 0.00 H new ATOM 462 N GLY A 33 2.879 7.900 1.626 1.00 0.00 N ATOM 463 CA GLY A 33 3.618 9.122 1.889 1.00 0.00 C ATOM 464 C GLY A 33 4.932 8.863 2.600 1.00 0.00 C ATOM 465 O GLY A 33 5.930 9.535 2.337 1.00 0.00 O ATOM 0 H GLY A 33 1.972 7.839 2.090 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.813 9.635 0.947 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.006 9.790 2.495 1.00 0.00 H new ATOM 469 N ILE A 34 4.931 7.889 3.504 1.00 0.00 N ATOM 470 CA ILE A 34 6.132 7.545 4.256 1.00 0.00 C ATOM 471 C ILE A 34 7.312 7.297 3.322 1.00 0.00 C ATOM 472 O ILE A 34 8.470 7.430 3.720 1.00 0.00 O ATOM 473 CB ILE A 34 5.911 6.296 5.128 1.00 0.00 C ATOM 474 CG1 ILE A 34 5.928 5.033 4.264 1.00 0.00 C ATOM 475 CG2 ILE A 34 4.598 6.406 5.888 1.00 0.00 C ATOM 476 CD1 ILE A 34 5.881 3.751 5.066 1.00 0.00 C ATOM 0 H ILE A 34 4.113 7.325 3.733 1.00 0.00 H new ATOM 0 HA ILE A 34 6.355 8.394 4.902 1.00 0.00 H new ATOM 0 HB ILE A 34 6.723 6.229 5.852 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.077 5.057 3.583 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.828 5.035 3.650 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.456 5.515 6.500 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.622 7.287 6.529 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.774 6.495 5.180 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.896 2.897 4.389 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.746 3.704 5.728 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.967 3.727 5.660 1.00 0.00 H new ATOM 488 N HIS A 35 7.011 6.938 2.079 1.00 0.00 N ATOM 489 CA HIS A 35 8.047 6.673 1.087 1.00 0.00 C ATOM 490 C HIS A 35 8.481 7.963 0.398 1.00 0.00 C ATOM 491 O HIS A 35 9.667 8.175 0.142 1.00 0.00 O ATOM 492 CB HIS A 35 7.545 5.670 0.048 1.00 0.00 C ATOM 493 CG HIS A 35 7.008 4.407 0.646 1.00 0.00 C ATOM 494 ND1 HIS A 35 7.758 3.579 1.455 1.00 0.00 N ATOM 495 CD2 HIS A 35 5.787 3.831 0.551 1.00 0.00 C ATOM 496 CE1 HIS A 35 7.021 2.548 1.830 1.00 0.00 C ATOM 497 NE2 HIS A 35 5.821 2.678 1.295 1.00 0.00 N ATOM 0 H HIS A 35 6.058 6.824 1.734 1.00 0.00 H new ATOM 0 HA HIS A 35 8.909 6.249 1.602 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.764 6.139 -0.551 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.362 5.423 -0.630 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.943 4.208 -0.007 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.345 1.737 2.466 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.045 2.027 1.415 1.00 0.00 H new