USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, 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 179:sc= -1.11 USER MOD Set 1.2: A 18 CYS SG : rot -38:sc= -0.696 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -3.93! C(o=-10!,f=-10!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -4.41! C(o=-10!,f=-9.6!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.00019) 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 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= -0.962 K(o=-0.96,f=-3.8!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -1.8 K(o=-1.8,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 -3.041 -2.612 -1.414 1.00 0.00 N ATOM 160 CA LYS A 14 -1.704 -3.049 -1.031 1.00 0.00 C ATOM 161 C LYS A 14 -0.638 -2.155 -1.657 1.00 0.00 C ATOM 162 O LYS A 14 -0.659 -1.897 -2.861 1.00 0.00 O ATOM 163 CB LYS A 14 -1.479 -4.502 -1.455 1.00 0.00 C ATOM 164 CG LYS A 14 -0.020 -4.923 -1.437 1.00 0.00 C ATOM 165 CD LYS A 14 0.125 -6.433 -1.354 1.00 0.00 C ATOM 166 CE LYS A 14 1.520 -6.836 -0.903 1.00 0.00 C ATOM 167 NZ LYS A 14 1.597 -8.283 -0.561 1.00 0.00 N ATOM 0 HA LYS A 14 -1.623 -2.976 0.054 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.045 -5.157 -0.792 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.877 -4.644 -2.460 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.476 -4.558 -2.337 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.482 -4.461 -0.587 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.613 -6.832 -0.658 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.085 -6.874 -2.329 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.236 -6.611 -1.693 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.807 -6.242 -0.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.564 -8.517 -0.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.932 -8.493 0.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.349 -8.851 -1.396 1.00 0.00 H new ATOM 181 N CYS A 15 0.293 -1.686 -0.834 1.00 0.00 N ATOM 182 CA CYS A 15 1.368 -0.822 -1.307 1.00 0.00 C ATOM 183 C CYS A 15 2.381 -1.614 -2.128 1.00 0.00 C ATOM 184 O CYS A 15 2.591 -2.803 -1.894 1.00 0.00 O ATOM 185 CB CYS A 15 2.068 -0.150 -0.124 1.00 0.00 C ATOM 186 SG CYS A 15 3.622 0.694 -0.561 1.00 0.00 S ATOM 0 H CYS A 15 0.325 -1.890 0.165 1.00 0.00 H new ATOM 0 HA CYS A 15 0.930 -0.055 -1.945 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.387 0.574 0.324 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.277 -0.903 0.636 1.00 0.00 H new ATOM 0 HG CYS A 15 4.132 1.242 0.502 1.00 0.00 H new ATOM 191 N ASN A 16 3.006 -0.944 -3.092 1.00 0.00 N ATOM 192 CA ASN A 16 3.997 -1.585 -3.948 1.00 0.00 C ATOM 193 C ASN A 16 5.412 -1.241 -3.494 1.00 0.00 C ATOM 194 O ASN A 16 6.335 -2.040 -3.649 1.00 0.00 O ATOM 195 CB ASN A 16 3.797 -1.156 -5.403 1.00 0.00 C ATOM 196 CG ASN A 16 4.380 -2.153 -6.386 1.00 0.00 C ATOM 197 OD1 ASN A 16 3.921 -3.292 -6.478 1.00 0.00 O ATOM 198 ND2 ASN A 16 5.398 -1.729 -7.125 1.00 0.00 N ATOM 0 H ASN A 16 2.843 0.041 -3.299 1.00 0.00 H new ATOM 0 HA ASN A 16 3.863 -2.664 -3.872 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.732 -1.036 -5.600 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.262 -0.182 -5.559 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.832 -2.356 -7.803 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.746 -0.776 -7.015 1.00 0.00 H new ATOM 205 N GLU A 17 5.574 -0.047 -2.933 1.00 0.00 N ATOM 206 CA GLU A 17 6.877 0.402 -2.457 1.00 0.00 C ATOM 207 C GLU A 17 7.485 -0.615 -1.495 1.00 0.00 C ATOM 208 O GLU A 17 8.618 -1.060 -1.678 1.00 0.00 O ATOM 209 CB GLU A 17 6.752 1.762 -1.766 1.00 0.00 C ATOM 210 CG GLU A 17 6.376 2.891 -2.711 1.00 0.00 C ATOM 211 CD GLU A 17 7.588 3.573 -3.316 1.00 0.00 C ATOM 212 OE1 GLU A 17 8.656 2.929 -3.391 1.00 0.00 O ATOM 213 OE2 GLU A 17 7.468 4.750 -3.716 1.00 0.00 O ATOM 0 H GLU A 17 4.820 0.626 -2.797 1.00 0.00 H new ATOM 0 HA GLU A 17 7.536 0.500 -3.320 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.001 1.693 -0.979 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.699 2.003 -1.283 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.749 2.497 -3.510 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.780 3.628 -2.172 1.00 0.00 H new ATOM 220 N CYS A 18 6.723 -0.978 -0.468 1.00 0.00 N ATOM 221 CA CYS A 18 7.184 -1.941 0.524 1.00 0.00 C ATOM 222 C CYS A 18 6.382 -3.237 0.440 1.00 0.00 C ATOM 223 O CYS A 18 6.947 -4.329 0.422 1.00 0.00 O ATOM 224 CB CYS A 18 7.072 -1.350 1.931 1.00 0.00 C ATOM 225 SG CYS A 18 5.375 -0.892 2.411 1.00 0.00 S ATOM 0 H CYS A 18 5.783 -0.619 -0.302 1.00 0.00 H new ATOM 0 HA CYS A 18 8.229 -2.167 0.314 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.459 -2.073 2.649 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.707 -0.467 1.994 1.00 0.00 H new ATOM 0 HG CYS A 18 4.756 -0.386 1.386 1.00 0.00 H new ATOM 230 N GLY A 19 5.060 -3.105 0.387 1.00 0.00 N ATOM 231 CA GLY A 19 4.201 -4.272 0.305 1.00 0.00 C ATOM 232 C GLY A 19 3.195 -4.332 1.437 1.00 0.00 C ATOM 233 O GLY A 19 2.755 -5.413 1.831 1.00 0.00 O ATOM 0 H GLY A 19 4.569 -2.211 0.399 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.671 -4.263 -0.648 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.815 -5.173 0.320 1.00 0.00 H new ATOM 237 N LYS A 20 2.830 -3.169 1.965 1.00 0.00 N ATOM 238 CA LYS A 20 1.869 -3.092 3.059 1.00 0.00 C ATOM 239 C LYS A 20 0.451 -3.345 2.557 1.00 0.00 C ATOM 240 O LYS A 20 0.215 -3.436 1.352 1.00 0.00 O ATOM 241 CB LYS A 20 1.945 -1.721 3.736 1.00 0.00 C ATOM 242 CG LYS A 20 1.578 -1.750 5.210 1.00 0.00 C ATOM 243 CD LYS A 20 2.221 -0.600 5.967 1.00 0.00 C ATOM 244 CE LYS A 20 1.565 -0.391 7.323 1.00 0.00 C ATOM 245 NZ LYS A 20 1.790 -1.548 8.233 1.00 0.00 N ATOM 0 H LYS A 20 3.186 -2.265 1.653 1.00 0.00 H new ATOM 0 HA LYS A 20 2.121 -3.864 3.786 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.956 -1.328 3.629 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.279 -1.032 3.218 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.495 -1.697 5.317 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.896 -2.697 5.646 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.284 -0.801 6.103 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.142 0.314 5.378 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.961 0.515 7.782 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.494 -0.238 7.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.327 -1.366 9.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.389 -2.408 7.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.811 -1.679 8.382 1.00 0.00 H new ATOM 259 N VAL A 21 -0.491 -3.455 3.489 1.00 0.00 N ATOM 260 CA VAL A 21 -1.886 -3.694 3.141 1.00 0.00 C ATOM 261 C VAL A 21 -2.820 -2.856 4.006 1.00 0.00 C ATOM 262 O VAL A 21 -2.524 -2.578 5.168 1.00 0.00 O ATOM 263 CB VAL A 21 -2.256 -5.181 3.296 1.00 0.00 C ATOM 264 CG1 VAL A 21 -3.744 -5.389 3.058 1.00 0.00 C ATOM 265 CG2 VAL A 21 -1.431 -6.037 2.347 1.00 0.00 C ATOM 0 H VAL A 21 -0.313 -3.382 4.491 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.006 -3.404 2.097 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.029 -5.489 4.317 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.986 -6.446 3.172 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.313 -4.806 3.782 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.000 -5.065 2.049 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.706 -7.085 2.470 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.624 -5.730 1.319 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.372 -5.911 2.571 1.00 0.00 H new ATOM 275 N PHE A 22 -3.950 -2.457 3.433 1.00 0.00 N ATOM 276 CA PHE A 22 -4.929 -1.650 4.152 1.00 0.00 C ATOM 277 C PHE A 22 -6.350 -2.031 3.749 1.00 0.00 C ATOM 278 O PHE A 22 -6.561 -2.728 2.755 1.00 0.00 O ATOM 279 CB PHE A 22 -4.692 -0.163 3.883 1.00 0.00 C ATOM 280 CG PHE A 22 -3.308 0.298 4.241 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.282 0.242 3.311 1.00 0.00 C ATOM 282 CD2 PHE A 22 -3.033 0.788 5.508 1.00 0.00 C ATOM 283 CE1 PHE A 22 -1.008 0.665 3.639 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.760 1.212 5.841 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.747 1.151 4.905 1.00 0.00 C ATOM 0 H PHE A 22 -4.211 -2.679 2.472 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.809 -1.843 5.218 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.872 0.040 2.827 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.418 0.421 4.449 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.480 -0.136 2.319 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.822 0.839 6.243 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.217 0.616 2.906 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.558 1.590 6.832 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.248 1.483 5.162 1.00 0.00 H new ATOM 295 N THR A 23 -7.324 -1.569 4.527 1.00 0.00 N ATOM 296 CA THR A 23 -8.726 -1.861 4.253 1.00 0.00 C ATOM 297 C THR A 23 -9.404 -0.692 3.548 1.00 0.00 C ATOM 298 O THR A 23 -10.247 -0.889 2.673 1.00 0.00 O ATOM 299 CB THR A 23 -9.496 -2.182 5.547 1.00 0.00 C ATOM 300 OG1 THR A 23 -10.866 -2.466 5.244 1.00 0.00 O ATOM 301 CG2 THR A 23 -9.418 -1.020 6.526 1.00 0.00 C ATOM 0 H THR A 23 -7.168 -0.991 5.352 1.00 0.00 H new ATOM 0 HA THR A 23 -8.745 -2.735 3.601 1.00 0.00 H new ATOM 0 HB THR A 23 -9.038 -3.057 6.009 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.349 -2.671 6.072 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.969 -1.270 7.432 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.375 -0.825 6.777 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.853 -0.131 6.070 1.00 0.00 H new ATOM 309 N GLN A 24 -9.030 0.523 3.934 1.00 0.00 N ATOM 310 CA GLN A 24 -9.604 1.724 3.338 1.00 0.00 C ATOM 311 C GLN A 24 -8.554 2.491 2.541 1.00 0.00 C ATOM 312 O GLN A 24 -7.467 2.776 3.042 1.00 0.00 O ATOM 313 CB GLN A 24 -10.196 2.625 4.423 1.00 0.00 C ATOM 314 CG GLN A 24 -10.826 3.897 3.880 1.00 0.00 C ATOM 315 CD GLN A 24 -12.284 3.714 3.508 1.00 0.00 C ATOM 316 OE1 GLN A 24 -13.175 3.877 4.342 1.00 0.00 O ATOM 317 NE2 GLN A 24 -12.535 3.373 2.249 1.00 0.00 N ATOM 0 H GLN A 24 -8.332 0.702 4.656 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.398 1.417 2.658 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.949 2.065 4.978 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.411 2.892 5.131 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -10.742 4.687 4.627 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.270 4.227 3.003 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.765 3.248 1.591 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.497 3.236 1.940 1.00 0.00 H new ATOM 326 N ASN A 25 -8.886 2.821 1.297 1.00 0.00 N ATOM 327 CA ASN A 25 -7.971 3.554 0.430 1.00 0.00 C ATOM 328 C ASN A 25 -7.204 4.612 1.219 1.00 0.00 C ATOM 329 O ASN A 25 -5.975 4.665 1.172 1.00 0.00 O ATOM 330 CB ASN A 25 -8.740 4.215 -0.715 1.00 0.00 C ATOM 331 CG ASN A 25 -7.820 4.862 -1.732 1.00 0.00 C ATOM 332 OD1 ASN A 25 -6.753 5.371 -1.386 1.00 0.00 O ATOM 333 ND2 ASN A 25 -8.229 4.846 -2.995 1.00 0.00 N ATOM 0 H ASN A 25 -9.782 2.592 0.867 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.255 2.844 0.016 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.359 3.468 -1.212 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.415 4.968 -0.309 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -7.652 5.266 -3.723 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -9.120 4.413 -3.237 1.00 0.00 H new ATOM 340 N SER A 26 -7.938 5.450 1.943 1.00 0.00 N ATOM 341 CA SER A 26 -7.328 6.508 2.740 1.00 0.00 C ATOM 342 C SER A 26 -6.150 5.970 3.546 1.00 0.00 C ATOM 343 O SER A 26 -5.046 6.512 3.492 1.00 0.00 O ATOM 344 CB SER A 26 -8.363 7.129 3.680 1.00 0.00 C ATOM 345 OG SER A 26 -9.518 7.537 2.969 1.00 0.00 O ATOM 0 H SER A 26 -8.956 5.417 1.994 1.00 0.00 H new ATOM 0 HA SER A 26 -6.960 7.275 2.059 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.641 6.407 4.448 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.926 7.986 4.192 1.00 0.00 H new ATOM 0 HG SER A 26 -10.165 7.929 3.593 1.00 0.00 H new ATOM 351 N HIS A 27 -6.393 4.899 4.295 1.00 0.00 N ATOM 352 CA HIS A 27 -5.353 4.285 5.113 1.00 0.00 C ATOM 353 C HIS A 27 -4.117 3.972 4.275 1.00 0.00 C ATOM 354 O HIS A 27 -2.989 4.040 4.765 1.00 0.00 O ATOM 355 CB HIS A 27 -5.877 3.007 5.768 1.00 0.00 C ATOM 356 CG HIS A 27 -7.117 3.216 6.582 1.00 0.00 C ATOM 357 ND1 HIS A 27 -7.978 2.193 6.917 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.638 4.339 7.129 1.00 0.00 C ATOM 359 CE1 HIS A 27 -8.976 2.677 7.634 1.00 0.00 C ATOM 360 NE2 HIS A 27 -8.794 3.978 7.777 1.00 0.00 N ATOM 0 H HIS A 27 -7.301 4.438 4.352 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.072 4.994 5.892 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.081 2.269 4.993 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.098 2.591 6.407 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.222 5.334 7.067 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.801 2.106 8.035 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.411 4.611 8.286 1.00 0.00 H new ATOM 368 N LEU A 28 -4.337 3.628 3.011 1.00 0.00 N ATOM 369 CA LEU A 28 -3.241 3.303 2.105 1.00 0.00 C ATOM 370 C LEU A 28 -2.612 4.570 1.535 1.00 0.00 C ATOM 371 O LEU A 28 -1.461 4.890 1.830 1.00 0.00 O ATOM 372 CB LEU A 28 -3.742 2.412 0.966 1.00 0.00 C ATOM 373 CG LEU A 28 -2.844 2.334 -0.269 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.510 1.692 0.080 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.535 1.559 -1.382 1.00 0.00 C ATOM 0 H LEU A 28 -5.264 3.567 2.590 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.481 2.765 2.672 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.880 1.403 1.355 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.723 2.771 0.655 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.655 3.348 -0.621 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.884 1.645 -0.811 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.009 2.286 0.844 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.679 0.684 0.458 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.882 1.513 -2.253 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.754 0.548 -1.039 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.465 2.060 -1.651 1.00 0.00 H new ATOM 387 N ALA A 29 -3.376 5.289 0.719 1.00 0.00 N ATOM 388 CA ALA A 29 -2.895 6.523 0.111 1.00 0.00 C ATOM 389 C ALA A 29 -2.005 7.299 1.076 1.00 0.00 C ATOM 390 O ALA A 29 -0.927 7.763 0.705 1.00 0.00 O ATOM 391 CB ALA A 29 -4.068 7.383 -0.336 1.00 0.00 C ATOM 0 H ALA A 29 -4.331 5.038 0.464 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.298 6.261 -0.762 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.694 8.302 -0.788 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.663 6.835 -1.066 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.688 7.629 0.526 1.00 0.00 H new ATOM 397 N ARG A 30 -2.464 7.438 2.316 1.00 0.00 N ATOM 398 CA ARG A 30 -1.709 8.160 3.333 1.00 0.00 C ATOM 399 C ARG A 30 -0.396 7.448 3.644 1.00 0.00 C ATOM 400 O ARG A 30 0.646 8.085 3.801 1.00 0.00 O ATOM 401 CB ARG A 30 -2.540 8.301 4.610 1.00 0.00 C ATOM 402 CG ARG A 30 -2.689 7.002 5.386 1.00 0.00 C ATOM 403 CD ARG A 30 -3.512 7.199 6.650 1.00 0.00 C ATOM 404 NE ARG A 30 -3.286 6.133 7.621 1.00 0.00 N ATOM 405 CZ ARG A 30 -3.492 6.272 8.926 1.00 0.00 C ATOM 406 NH1 ARG A 30 -3.925 7.426 9.413 1.00 0.00 N ATOM 407 NH2 ARG A 30 -3.264 5.255 9.747 1.00 0.00 N ATOM 0 H ARG A 30 -3.354 7.060 2.640 1.00 0.00 H new ATOM 0 HA ARG A 30 -1.480 9.152 2.944 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.077 9.048 5.254 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.530 8.675 4.350 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.165 6.252 4.754 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.703 6.619 5.649 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.260 8.159 7.101 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.570 7.236 6.392 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.952 5.232 7.279 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.101 8.211 8.785 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -4.082 7.530 10.415 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.930 4.365 9.376 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.422 5.363 10.749 1.00 0.00 H new ATOM 421 N HIS A 31 -0.453 6.123 3.731 1.00 0.00 N ATOM 422 CA HIS A 31 0.732 5.324 4.023 1.00 0.00 C ATOM 423 C HIS A 31 1.819 5.564 2.980 1.00 0.00 C ATOM 424 O HIS A 31 2.948 5.922 3.317 1.00 0.00 O ATOM 425 CB HIS A 31 0.373 3.838 4.070 1.00 0.00 C ATOM 426 CG HIS A 31 1.512 2.935 3.712 1.00 0.00 C ATOM 427 ND1 HIS A 31 2.516 2.604 4.597 1.00 0.00 N ATOM 428 CD2 HIS A 31 1.803 2.291 2.557 1.00 0.00 C ATOM 429 CE1 HIS A 31 3.376 1.796 4.002 1.00 0.00 C ATOM 430 NE2 HIS A 31 2.966 1.590 2.763 1.00 0.00 N ATOM 0 H HIS A 31 -1.307 5.580 3.604 1.00 0.00 H new ATOM 0 HA HIS A 31 1.114 5.628 4.997 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.024 3.589 5.072 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.456 3.651 3.388 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.584 2.932 5.561 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.228 2.323 1.644 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.263 1.376 4.452 1.00 0.00 H new ATOM 438 N ARG A 32 1.472 5.363 1.713 1.00 0.00 N ATOM 439 CA ARG A 32 2.419 5.555 0.622 1.00 0.00 C ATOM 440 C ARG A 32 3.241 6.824 0.832 1.00 0.00 C ATOM 441 O ARG A 32 4.350 6.950 0.316 1.00 0.00 O ATOM 442 CB ARG A 32 1.680 5.630 -0.716 1.00 0.00 C ATOM 443 CG ARG A 32 0.819 4.411 -1.005 1.00 0.00 C ATOM 444 CD ARG A 32 0.173 4.498 -2.379 1.00 0.00 C ATOM 445 NE ARG A 32 -0.650 5.696 -2.522 1.00 0.00 N ATOM 446 CZ ARG A 32 -1.420 5.936 -3.578 1.00 0.00 C ATOM 447 NH1 ARG A 32 -1.472 5.066 -4.576 1.00 0.00 N ATOM 448 NH2 ARG A 32 -2.140 7.049 -3.635 1.00 0.00 N ATOM 0 H ARG A 32 0.542 5.067 1.417 1.00 0.00 H new ATOM 0 HA ARG A 32 3.097 4.701 0.608 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.050 6.520 -0.724 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.409 5.748 -1.518 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.430 3.510 -0.945 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.045 4.322 -0.243 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.949 4.497 -3.145 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.442 3.614 -2.547 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.633 6.386 -1.771 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.920 4.209 -4.535 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.064 5.253 -5.385 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.102 7.721 -2.868 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.731 7.233 -4.446 1.00 0.00 H new ATOM 462 N GLY A 33 2.687 7.762 1.595 1.00 0.00 N ATOM 463 CA GLY A 33 3.382 9.008 1.860 1.00 0.00 C ATOM 464 C GLY A 33 4.761 8.789 2.449 1.00 0.00 C ATOM 465 O GLY A 33 5.713 9.484 2.093 1.00 0.00 O ATOM 0 H GLY A 33 1.770 7.681 2.034 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.472 9.574 0.933 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.789 9.612 2.546 1.00 0.00 H new ATOM 469 N ILE A 34 4.870 7.821 3.353 1.00 0.00 N ATOM 470 CA ILE A 34 6.143 7.513 3.993 1.00 0.00 C ATOM 471 C ILE A 34 7.250 7.340 2.959 1.00 0.00 C ATOM 472 O ILE A 34 8.420 7.606 3.235 1.00 0.00 O ATOM 473 CB ILE A 34 6.049 6.236 4.848 1.00 0.00 C ATOM 474 CG1 ILE A 34 5.919 5.004 3.949 1.00 0.00 C ATOM 475 CG2 ILE A 34 4.871 6.325 5.807 1.00 0.00 C ATOM 476 CD1 ILE A 34 6.161 3.699 4.675 1.00 0.00 C ATOM 0 H ILE A 34 4.092 7.237 3.659 1.00 0.00 H new ATOM 0 HA ILE A 34 6.383 8.356 4.641 1.00 0.00 H new ATOM 0 HB ILE A 34 6.963 6.141 5.435 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.921 4.987 3.511 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.627 5.089 3.125 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.818 5.415 6.404 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.002 7.184 6.465 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.948 6.440 5.239 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.053 2.869 3.977 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.169 3.695 5.090 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.436 3.592 5.482 1.00 0.00 H new ATOM 488 N HIS A 35 6.872 6.893 1.765 1.00 0.00 N ATOM 489 CA HIS A 35 7.833 6.686 0.687 1.00 0.00 C ATOM 490 C HIS A 35 8.111 7.992 -0.051 1.00 0.00 C ATOM 491 O HIS A 35 9.244 8.265 -0.448 1.00 0.00 O ATOM 492 CB HIS A 35 7.314 5.633 -0.292 1.00 0.00 C ATOM 493 CG HIS A 35 6.960 4.332 0.360 1.00 0.00 C ATOM 494 ND1 HIS A 35 7.873 3.564 1.053 1.00 0.00 N ATOM 495 CD2 HIS A 35 5.785 3.664 0.423 1.00 0.00 C ATOM 496 CE1 HIS A 35 7.274 2.480 1.513 1.00 0.00 C ATOM 497 NE2 HIS A 35 6.006 2.517 1.144 1.00 0.00 N ATOM 0 H HIS A 35 5.908 6.667 1.520 1.00 0.00 H new ATOM 0 HA HIS A 35 8.765 6.333 1.127 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.434 6.025 -0.802 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.071 5.453 -1.055 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.857 3.797 1.189 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.847 3.975 -0.013 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.741 1.697 2.092 1.00 0.00 H new