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 143:sc= -0.532 USER MOD Set 1.2: A 18 CYS SG : rot -48:sc= -0.326 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -4.6! K(o=-6.4!,f=-7.7) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -0.916 K(o=-6.4,f=-7.4) 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) 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= -0.274 K(o=-0.27,f=-3!) USER MOD Single : A 25 ASN : amide:sc= -0.0632 K(o=-0.063,f=-0.68) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -1.78 X(o=-1.8,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 -2.891 -2.932 -1.450 1.00 0.00 N ATOM 160 CA LYS A 14 -1.543 -3.275 -1.010 1.00 0.00 C ATOM 161 C LYS A 14 -0.515 -2.324 -1.614 1.00 0.00 C ATOM 162 O LYS A 14 -0.462 -2.141 -2.830 1.00 0.00 O ATOM 163 CB LYS A 14 -1.210 -4.717 -1.399 1.00 0.00 C ATOM 164 CG LYS A 14 0.279 -5.017 -1.404 1.00 0.00 C ATOM 165 CD LYS A 14 0.550 -6.494 -1.636 1.00 0.00 C ATOM 166 CE LYS A 14 0.606 -7.262 -0.324 1.00 0.00 C ATOM 167 NZ LYS A 14 0.782 -8.725 -0.546 1.00 0.00 N ATOM 0 HA LYS A 14 -1.506 -3.180 0.075 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.707 -5.396 -0.705 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.616 -4.920 -2.390 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.767 -4.430 -2.182 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.716 -4.711 -0.453 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.230 -6.913 -2.271 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.493 -6.613 -2.169 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.429 -6.885 0.283 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.311 -7.088 0.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.816 -9.214 0.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.016 -9.090 -1.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.670 -8.894 -1.061 1.00 0.00 H new ATOM 181 N CYS A 15 0.301 -1.720 -0.756 1.00 0.00 N ATOM 182 CA CYS A 15 1.329 -0.789 -1.204 1.00 0.00 C ATOM 183 C CYS A 15 2.317 -1.478 -2.141 1.00 0.00 C ATOM 184 O CYS A 15 2.797 -2.574 -1.855 1.00 0.00 O ATOM 185 CB CYS A 15 2.073 -0.201 -0.003 1.00 0.00 C ATOM 186 SG CYS A 15 3.362 1.008 -0.446 1.00 0.00 S ATOM 0 H CYS A 15 0.270 -1.859 0.254 1.00 0.00 H new ATOM 0 HA CYS A 15 0.840 0.017 -1.750 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.352 0.279 0.658 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.531 -1.014 0.561 1.00 0.00 H new ATOM 0 HG CYS A 15 3.382 1.963 0.436 1.00 0.00 H new ATOM 191 N ASN A 16 2.616 -0.826 -3.260 1.00 0.00 N ATOM 192 CA ASN A 16 3.546 -1.376 -4.239 1.00 0.00 C ATOM 193 C ASN A 16 4.958 -0.847 -4.005 1.00 0.00 C ATOM 194 O ASN A 16 5.783 -0.828 -4.918 1.00 0.00 O ATOM 195 CB ASN A 16 3.089 -1.031 -5.658 1.00 0.00 C ATOM 196 CG ASN A 16 1.950 -1.914 -6.129 1.00 0.00 C ATOM 197 OD1 ASN A 16 2.170 -3.028 -6.605 1.00 0.00 O ATOM 198 ND2 ASN A 16 0.725 -1.419 -5.999 1.00 0.00 N ATOM 0 H ASN A 16 2.228 0.083 -3.511 1.00 0.00 H new ATOM 0 HA ASN A 16 3.559 -2.460 -4.122 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.774 0.012 -5.692 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.931 -1.133 -6.343 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.081 -1.967 -6.299 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.590 -0.491 -5.599 1.00 0.00 H new ATOM 205 N GLU A 17 5.227 -0.418 -2.776 1.00 0.00 N ATOM 206 CA GLU A 17 6.539 0.111 -2.422 1.00 0.00 C ATOM 207 C GLU A 17 7.209 -0.758 -1.362 1.00 0.00 C ATOM 208 O GLU A 17 8.401 -1.055 -1.448 1.00 0.00 O ATOM 209 CB GLU A 17 6.413 1.549 -1.914 1.00 0.00 C ATOM 210 CG GLU A 17 5.735 2.486 -2.899 1.00 0.00 C ATOM 211 CD GLU A 17 6.718 3.148 -3.845 1.00 0.00 C ATOM 212 OE1 GLU A 17 7.892 3.320 -3.456 1.00 0.00 O ATOM 213 OE2 GLU A 17 6.313 3.494 -4.975 1.00 0.00 O ATOM 0 H GLU A 17 4.554 -0.426 -2.009 1.00 0.00 H new ATOM 0 HA GLU A 17 7.160 0.103 -3.318 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.850 1.547 -0.981 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.407 1.933 -1.686 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.999 1.928 -3.478 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.192 3.255 -2.349 1.00 0.00 H new ATOM 220 N CYS A 18 6.434 -1.162 -0.361 1.00 0.00 N ATOM 221 CA CYS A 18 6.951 -1.996 0.718 1.00 0.00 C ATOM 222 C CYS A 18 6.258 -3.356 0.734 1.00 0.00 C ATOM 223 O CYS A 18 6.895 -4.387 0.946 1.00 0.00 O ATOM 224 CB CYS A 18 6.760 -1.299 2.066 1.00 0.00 C ATOM 225 SG CYS A 18 5.038 -0.816 2.417 1.00 0.00 S ATOM 0 H CYS A 18 5.446 -0.925 -0.274 1.00 0.00 H new ATOM 0 HA CYS A 18 8.016 -2.152 0.545 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.109 -1.962 2.858 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.389 -0.409 2.095 1.00 0.00 H new ATOM 0 HG CYS A 18 4.542 -0.197 1.387 1.00 0.00 H new ATOM 230 N GLY A 19 4.947 -3.349 0.507 1.00 0.00 N ATOM 231 CA GLY A 19 4.189 -4.586 0.499 1.00 0.00 C ATOM 232 C GLY A 19 3.161 -4.643 1.611 1.00 0.00 C ATOM 233 O GLY A 19 2.695 -5.721 1.982 1.00 0.00 O ATOM 0 H GLY A 19 4.397 -2.508 0.329 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.686 -4.694 -0.462 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.873 -5.429 0.598 1.00 0.00 H new ATOM 237 N LYS A 20 2.806 -3.480 2.146 1.00 0.00 N ATOM 238 CA LYS A 20 1.826 -3.400 3.223 1.00 0.00 C ATOM 239 C LYS A 20 0.407 -3.536 2.679 1.00 0.00 C ATOM 240 O LYS A 20 0.172 -3.368 1.483 1.00 0.00 O ATOM 241 CB LYS A 20 1.970 -2.075 3.975 1.00 0.00 C ATOM 242 CG LYS A 20 1.566 -2.157 5.436 1.00 0.00 C ATOM 243 CD LYS A 20 2.131 -0.996 6.238 1.00 0.00 C ATOM 244 CE LYS A 20 1.453 -0.873 7.594 1.00 0.00 C ATOM 245 NZ LYS A 20 2.131 -1.699 8.630 1.00 0.00 N ATOM 0 H LYS A 20 3.183 -2.579 1.851 1.00 0.00 H new ATOM 0 HA LYS A 20 2.013 -4.224 3.912 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.006 -1.742 3.912 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.361 -1.318 3.480 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.479 -2.159 5.514 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.918 -3.098 5.859 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.203 -1.136 6.377 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.001 -0.069 5.679 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.452 0.171 7.906 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.411 -1.181 7.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.639 -1.588 9.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.110 -2.699 8.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.118 -1.388 8.730 1.00 0.00 H new ATOM 259 N VAL A 21 -0.535 -3.838 3.566 1.00 0.00 N ATOM 260 CA VAL A 21 -1.932 -3.994 3.175 1.00 0.00 C ATOM 261 C VAL A 21 -2.845 -3.144 4.051 1.00 0.00 C ATOM 262 O VAL A 21 -2.563 -2.920 5.228 1.00 0.00 O ATOM 263 CB VAL A 21 -2.378 -5.465 3.262 1.00 0.00 C ATOM 264 CG1 VAL A 21 -3.849 -5.599 2.900 1.00 0.00 C ATOM 265 CG2 VAL A 21 -1.517 -6.337 2.361 1.00 0.00 C ATOM 0 H VAL A 21 -0.357 -3.980 4.560 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.011 -3.659 2.141 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.249 -5.806 4.289 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.146 -6.646 2.967 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.449 -5.006 3.590 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.007 -5.241 1.883 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.846 -7.373 2.435 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.612 -5.999 1.329 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.475 -6.264 2.672 1.00 0.00 H new ATOM 275 N PHE A 22 -3.943 -2.673 3.469 1.00 0.00 N ATOM 276 CA PHE A 22 -4.900 -1.847 4.196 1.00 0.00 C ATOM 277 C PHE A 22 -6.332 -2.214 3.820 1.00 0.00 C ATOM 278 O PHE A 22 -6.563 -3.097 2.993 1.00 0.00 O ATOM 279 CB PHE A 22 -4.649 -0.365 3.908 1.00 0.00 C ATOM 280 CG PHE A 22 -3.223 0.054 4.125 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.285 -0.084 3.115 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.821 0.588 5.339 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.972 0.301 3.312 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.510 0.975 5.542 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.585 0.832 4.527 1.00 0.00 C ATOM 0 H PHE A 22 -4.192 -2.849 2.496 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.765 -2.031 5.262 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.929 -0.151 2.877 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.297 0.236 4.546 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.583 -0.497 2.163 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.541 0.703 6.136 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.250 0.187 2.517 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.209 1.389 6.493 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.440 1.135 4.683 1.00 0.00 H new ATOM 295 N THR A 23 -7.293 -1.530 4.434 1.00 0.00 N ATOM 296 CA THR A 23 -8.703 -1.785 4.166 1.00 0.00 C ATOM 297 C THR A 23 -9.355 -0.593 3.475 1.00 0.00 C ATOM 298 O THR A 23 -10.167 -0.760 2.566 1.00 0.00 O ATOM 299 CB THR A 23 -9.473 -2.097 5.463 1.00 0.00 C ATOM 300 OG1 THR A 23 -8.803 -3.129 6.194 1.00 0.00 O ATOM 301 CG2 THR A 23 -10.899 -2.531 5.154 1.00 0.00 C ATOM 0 H THR A 23 -7.120 -0.795 5.120 1.00 0.00 H new ATOM 0 HA THR A 23 -8.749 -2.652 3.508 1.00 0.00 H new ATOM 0 HB THR A 23 -9.508 -1.190 6.066 1.00 0.00 H new ATOM 0 HG1 THR A 23 -9.298 -3.320 7.018 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.424 -2.746 6.085 1.00 0.00 H new ATOM 0 HG22 THR A 23 -11.416 -1.732 4.623 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.880 -3.426 4.533 1.00 0.00 H new ATOM 309 N GLN A 24 -8.994 0.609 3.913 1.00 0.00 N ATOM 310 CA GLN A 24 -9.545 1.829 3.335 1.00 0.00 C ATOM 311 C GLN A 24 -8.493 2.565 2.511 1.00 0.00 C ATOM 312 O GLN A 24 -7.326 2.632 2.895 1.00 0.00 O ATOM 313 CB GLN A 24 -10.079 2.745 4.438 1.00 0.00 C ATOM 314 CG GLN A 24 -10.958 3.872 3.921 1.00 0.00 C ATOM 315 CD GLN A 24 -12.351 3.401 3.550 1.00 0.00 C ATOM 316 OE1 GLN A 24 -12.577 2.212 3.323 1.00 0.00 O ATOM 317 NE2 GLN A 24 -13.294 4.334 3.486 1.00 0.00 N ATOM 0 H GLN A 24 -8.323 0.764 4.665 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.366 1.550 2.675 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.649 2.148 5.150 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.237 3.173 4.983 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.032 4.649 4.682 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.487 4.324 3.048 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.062 5.308 3.682 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.250 4.077 3.241 1.00 0.00 H new ATOM 326 N ASN A 25 -8.915 3.115 1.377 1.00 0.00 N ATOM 327 CA ASN A 25 -8.009 3.846 0.499 1.00 0.00 C ATOM 328 C ASN A 25 -7.169 4.843 1.291 1.00 0.00 C ATOM 329 O ASN A 25 -5.945 4.879 1.164 1.00 0.00 O ATOM 330 CB ASN A 25 -8.799 4.577 -0.588 1.00 0.00 C ATOM 331 CG ASN A 25 -7.973 5.641 -1.286 1.00 0.00 C ATOM 332 OD1 ASN A 25 -6.788 5.445 -1.556 1.00 0.00 O ATOM 333 ND2 ASN A 25 -8.597 6.775 -1.581 1.00 0.00 N ATOM 0 H ASN A 25 -9.878 3.068 1.045 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.338 3.126 0.030 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.153 3.855 -1.324 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.681 5.039 -0.144 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.093 7.527 -2.050 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -9.581 6.894 -1.338 1.00 0.00 H new ATOM 340 N SER A 26 -7.835 5.651 2.110 1.00 0.00 N ATOM 341 CA SER A 26 -7.151 6.651 2.921 1.00 0.00 C ATOM 342 C SER A 26 -5.971 6.033 3.665 1.00 0.00 C ATOM 343 O SER A 26 -4.846 6.526 3.587 1.00 0.00 O ATOM 344 CB SER A 26 -8.124 7.281 3.919 1.00 0.00 C ATOM 345 OG SER A 26 -9.076 8.097 3.258 1.00 0.00 O ATOM 0 H SER A 26 -8.848 5.632 2.229 1.00 0.00 H new ATOM 0 HA SER A 26 -6.772 7.426 2.255 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.637 6.497 4.476 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.570 7.877 4.644 1.00 0.00 H new ATOM 0 HG SER A 26 -9.687 8.487 3.918 1.00 0.00 H new ATOM 351 N HIS A 27 -6.237 4.948 4.386 1.00 0.00 N ATOM 352 CA HIS A 27 -5.198 4.261 5.145 1.00 0.00 C ATOM 353 C HIS A 27 -3.995 3.950 4.259 1.00 0.00 C ATOM 354 O HIS A 27 -2.848 4.027 4.702 1.00 0.00 O ATOM 355 CB HIS A 27 -5.748 2.969 5.749 1.00 0.00 C ATOM 356 CG HIS A 27 -7.023 3.160 6.512 1.00 0.00 C ATOM 357 ND1 HIS A 27 -7.870 2.120 6.835 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.593 4.279 7.017 1.00 0.00 C ATOM 359 CE1 HIS A 27 -8.906 2.592 7.505 1.00 0.00 C ATOM 360 NE2 HIS A 27 -8.762 3.899 7.629 1.00 0.00 N ATOM 0 H HIS A 27 -7.163 4.526 4.460 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.874 4.920 5.950 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -5.917 2.247 4.950 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.998 2.540 6.413 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.201 5.283 6.951 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.731 2.008 7.887 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.414 4.525 8.103 1.00 0.00 H new ATOM 368 N LEU A 28 -4.264 3.598 3.007 1.00 0.00 N ATOM 369 CA LEU A 28 -3.203 3.275 2.058 1.00 0.00 C ATOM 370 C LEU A 28 -2.552 4.543 1.516 1.00 0.00 C ATOM 371 O LEU A 28 -1.396 4.836 1.816 1.00 0.00 O ATOM 372 CB LEU A 28 -3.761 2.440 0.904 1.00 0.00 C ATOM 373 CG LEU A 28 -2.909 2.394 -0.364 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.488 1.962 -0.037 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.530 1.458 -1.391 1.00 0.00 C ATOM 0 H LEU A 28 -5.207 3.529 2.625 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.444 2.696 2.583 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.906 1.419 1.258 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.745 2.830 0.643 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.873 3.396 -0.791 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.896 1.935 -0.952 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.044 2.671 0.662 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.504 0.970 0.414 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.910 1.438 -2.287 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.597 0.453 -0.974 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.528 1.811 -1.649 1.00 0.00 H new ATOM 387 N ALA A 29 -3.305 5.293 0.717 1.00 0.00 N ATOM 388 CA ALA A 29 -2.802 6.532 0.136 1.00 0.00 C ATOM 389 C ALA A 29 -1.990 7.325 1.154 1.00 0.00 C ATOM 390 O ALA A 29 -0.882 7.775 0.862 1.00 0.00 O ATOM 391 CB ALA A 29 -3.955 7.372 -0.392 1.00 0.00 C ATOM 0 H ALA A 29 -4.265 5.064 0.458 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.144 6.275 -0.694 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.566 8.294 -0.823 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.492 6.812 -1.157 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.634 7.612 0.426 1.00 0.00 H new ATOM 397 N ARG A 30 -2.547 7.493 2.348 1.00 0.00 N ATOM 398 CA ARG A 30 -1.874 8.234 3.408 1.00 0.00 C ATOM 399 C ARG A 30 -0.545 7.578 3.771 1.00 0.00 C ATOM 400 O ARG A 30 0.441 8.261 4.050 1.00 0.00 O ATOM 401 CB ARG A 30 -2.768 8.318 4.647 1.00 0.00 C ATOM 402 CG ARG A 30 -2.711 7.079 5.525 1.00 0.00 C ATOM 403 CD ARG A 30 -3.613 7.217 6.742 1.00 0.00 C ATOM 404 NE ARG A 30 -3.220 8.339 7.590 1.00 0.00 N ATOM 405 CZ ARG A 30 -2.245 8.276 8.489 1.00 0.00 C ATOM 406 NH1 ARG A 30 -1.566 7.149 8.656 1.00 0.00 N ATOM 407 NH2 ARG A 30 -1.947 9.340 9.222 1.00 0.00 N ATOM 0 H ARG A 30 -3.463 7.126 2.606 1.00 0.00 H new ATOM 0 HA ARG A 30 -1.675 9.241 3.042 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.474 9.185 5.238 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.798 8.482 4.331 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.012 6.206 4.945 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.684 6.908 5.849 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.644 7.353 6.415 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.582 6.295 7.323 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.723 9.220 7.486 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.793 6.329 8.093 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.817 7.102 9.347 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.467 10.208 9.096 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.198 9.290 9.912 1.00 0.00 H new ATOM 421 N HIS A 31 -0.526 6.248 3.766 1.00 0.00 N ATOM 422 CA HIS A 31 0.682 5.500 4.094 1.00 0.00 C ATOM 423 C HIS A 31 1.768 5.735 3.049 1.00 0.00 C ATOM 424 O HIS A 31 2.918 6.014 3.387 1.00 0.00 O ATOM 425 CB HIS A 31 0.370 4.006 4.195 1.00 0.00 C ATOM 426 CG HIS A 31 1.544 3.127 3.891 1.00 0.00 C ATOM 427 ND1 HIS A 31 2.541 2.860 4.806 1.00 0.00 N ATOM 428 CD2 HIS A 31 1.877 2.452 2.767 1.00 0.00 C ATOM 429 CE1 HIS A 31 3.437 2.060 4.257 1.00 0.00 C ATOM 430 NE2 HIS A 31 3.057 1.797 3.019 1.00 0.00 N ATOM 0 H HIS A 31 -1.333 5.667 3.539 1.00 0.00 H new ATOM 0 HA HIS A 31 1.048 5.854 5.058 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.012 3.785 5.201 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.441 3.765 3.508 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.318 2.432 1.843 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.328 1.685 4.738 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.559 1.204 2.358 1.00 0.00 H new ATOM 438 N ARG A 32 1.395 5.620 1.779 1.00 0.00 N ATOM 439 CA ARG A 32 2.337 5.819 0.684 1.00 0.00 C ATOM 440 C ARG A 32 3.146 7.096 0.888 1.00 0.00 C ATOM 441 O ARG A 32 4.230 7.253 0.329 1.00 0.00 O ATOM 442 CB ARG A 32 1.595 5.880 -0.652 1.00 0.00 C ATOM 443 CG ARG A 32 1.083 4.530 -1.127 1.00 0.00 C ATOM 444 CD ARG A 32 -0.148 4.679 -2.007 1.00 0.00 C ATOM 445 NE ARG A 32 -0.274 3.582 -2.962 1.00 0.00 N ATOM 446 CZ ARG A 32 0.403 3.519 -4.103 1.00 0.00 C ATOM 447 NH1 ARG A 32 1.250 4.486 -4.429 1.00 0.00 N ATOM 448 NH2 ARG A 32 0.234 2.488 -4.921 1.00 0.00 N ATOM 0 H ARG A 32 0.447 5.390 1.483 1.00 0.00 H new ATOM 0 HA ARG A 32 3.024 4.973 0.671 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.753 6.566 -0.559 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.261 6.293 -1.409 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.868 4.017 -1.682 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.842 3.907 -0.265 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.039 4.718 -1.380 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.096 5.625 -2.546 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.917 2.822 -2.741 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.383 5.280 -3.803 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.769 4.435 -5.306 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.417 1.742 -4.674 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.755 2.441 -5.797 1.00 0.00 H new ATOM 462 N GLY A 33 2.609 8.008 1.694 1.00 0.00 N ATOM 463 CA GLY A 33 3.294 9.260 1.957 1.00 0.00 C ATOM 464 C GLY A 33 4.697 9.053 2.490 1.00 0.00 C ATOM 465 O GLY A 33 5.584 9.876 2.259 1.00 0.00 O ATOM 0 H GLY A 33 1.713 7.902 2.169 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.340 9.845 1.038 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.718 9.842 2.676 1.00 0.00 H new ATOM 469 N ILE A 34 4.900 7.953 3.207 1.00 0.00 N ATOM 470 CA ILE A 34 6.206 7.641 3.775 1.00 0.00 C ATOM 471 C ILE A 34 7.242 7.415 2.679 1.00 0.00 C ATOM 472 O ILE A 34 8.421 7.723 2.852 1.00 0.00 O ATOM 473 CB ILE A 34 6.145 6.392 4.674 1.00 0.00 C ATOM 474 CG1 ILE A 34 5.898 5.140 3.829 1.00 0.00 C ATOM 475 CG2 ILE A 34 5.058 6.549 5.727 1.00 0.00 C ATOM 476 CD1 ILE A 34 5.752 3.877 4.649 1.00 0.00 C ATOM 0 H ILE A 34 4.177 7.263 3.409 1.00 0.00 H new ATOM 0 HA ILE A 34 6.501 8.499 4.379 1.00 0.00 H new ATOM 0 HB ILE A 34 7.103 6.282 5.182 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.995 5.284 3.235 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.724 5.015 3.129 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.028 5.658 6.354 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.273 7.421 6.345 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.093 6.681 5.237 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.579 3.030 3.985 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.663 3.708 5.223 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.908 3.981 5.331 1.00 0.00 H new ATOM 488 N HIS A 35 6.793 6.875 1.550 1.00 0.00 N ATOM 489 CA HIS A 35 7.681 6.610 0.424 1.00 0.00 C ATOM 490 C HIS A 35 7.832 7.849 -0.453 1.00 0.00 C ATOM 491 O HIS A 35 8.908 8.118 -0.988 1.00 0.00 O ATOM 492 CB HIS A 35 7.149 5.444 -0.409 1.00 0.00 C ATOM 493 CG HIS A 35 6.859 4.215 0.397 1.00 0.00 C ATOM 494 ND1 HIS A 35 7.835 3.501 1.058 1.00 0.00 N ATOM 495 CD2 HIS A 35 5.692 3.576 0.648 1.00 0.00 C ATOM 496 CE1 HIS A 35 7.282 2.474 1.680 1.00 0.00 C ATOM 497 NE2 HIS A 35 5.982 2.498 1.447 1.00 0.00 N ATOM 0 H HIS A 35 5.820 6.613 1.391 1.00 0.00 H new ATOM 0 HA HIS A 35 8.661 6.346 0.821 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.238 5.758 -0.918 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.877 5.198 -1.182 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.829 3.729 1.066 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.715 3.861 0.287 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.804 1.741 2.277 1.00 0.00 H new