USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 202 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= 0.117 USER MOD Set 1.2: A 18 CYS SG : rot -45:sc= 0.168 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -4.87! C(o=-9.8!,f=-10!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -5.19! C(o=-9.8!,f=-11!) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.617 USER MOD Single : A 16 ASN : amide:sc= -0.875 K(o=-0.88,f=-1.8) USER MOD Single : A 20 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0276) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0509 K(o=-0.051,f=-0.9) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.251 X(o=-0.25,f=-0.24) USER MOD Single : A 29 ASN : amide:sc= -0.028 K(o=-0.028,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 8.248 -8.368 -7.701 1.00 0.00 N ATOM 125 CA PRO A 12 8.011 -7.798 -9.030 1.00 0.00 C ATOM 126 C PRO A 12 7.346 -6.428 -8.964 1.00 0.00 C ATOM 127 O PRO A 12 7.761 -5.491 -9.647 1.00 0.00 O ATOM 128 CB PRO A 12 7.077 -8.814 -9.691 1.00 0.00 C ATOM 129 CG PRO A 12 6.383 -9.485 -8.556 1.00 0.00 C ATOM 130 CD PRO A 12 7.378 -9.524 -7.428 1.00 0.00 C ATOM 0 HA PRO A 12 8.941 -7.636 -9.575 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.366 -8.324 -10.356 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.635 -9.531 -10.294 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.487 -8.936 -8.267 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.066 -10.491 -8.832 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.889 -9.439 -6.458 1.00 0.00 H new ATOM 0 HD3 PRO A 12 7.941 -10.458 -7.420 1.00 0.00 H new ATOM 138 N TYR A 13 6.313 -6.317 -8.136 1.00 0.00 N ATOM 139 CA TYR A 13 5.589 -5.060 -7.982 1.00 0.00 C ATOM 140 C TYR A 13 6.004 -4.347 -6.699 1.00 0.00 C ATOM 141 O TYR A 13 5.852 -4.883 -5.600 1.00 0.00 O ATOM 142 CB TYR A 13 4.080 -5.315 -7.972 1.00 0.00 C ATOM 143 CG TYR A 13 3.607 -6.195 -9.107 1.00 0.00 C ATOM 144 CD1 TYR A 13 3.543 -5.710 -10.408 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.226 -7.511 -8.879 1.00 0.00 C ATOM 146 CE1 TYR A 13 3.111 -6.510 -11.447 1.00 0.00 C ATOM 147 CE2 TYR A 13 2.793 -8.319 -9.913 1.00 0.00 C ATOM 148 CZ TYR A 13 2.737 -7.814 -11.195 1.00 0.00 C ATOM 149 OH TYR A 13 2.307 -8.614 -12.228 1.00 0.00 O ATOM 0 H TYR A 13 5.958 -7.081 -7.561 1.00 0.00 H new ATOM 0 HA TYR A 13 5.837 -4.420 -8.829 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.805 -5.779 -7.025 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.558 -4.359 -8.023 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.836 -4.690 -10.610 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.269 -7.910 -7.876 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.066 -6.117 -12.452 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.500 -9.340 -9.718 1.00 0.00 H new ATOM 0 HH TYR A 13 2.083 -9.503 -11.882 1.00 0.00 H new ATOM 159 N ILE A 14 6.527 -3.134 -6.847 1.00 0.00 N ATOM 160 CA ILE A 14 6.962 -2.345 -5.701 1.00 0.00 C ATOM 161 C ILE A 14 6.606 -0.874 -5.880 1.00 0.00 C ATOM 162 O ILE A 14 7.049 -0.227 -6.830 1.00 0.00 O ATOM 163 CB ILE A 14 8.480 -2.471 -5.475 1.00 0.00 C ATOM 164 CG1 ILE A 14 8.872 -3.940 -5.299 1.00 0.00 C ATOM 165 CG2 ILE A 14 8.905 -1.655 -4.264 1.00 0.00 C ATOM 166 CD1 ILE A 14 10.366 -4.175 -5.334 1.00 0.00 C ATOM 0 H ILE A 14 6.660 -2.677 -7.749 1.00 0.00 H new ATOM 0 HA ILE A 14 6.439 -2.739 -4.829 1.00 0.00 H new ATOM 0 HB ILE A 14 8.996 -2.080 -6.352 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.478 -4.302 -4.349 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.401 -4.530 -6.085 1.00 0.00 H new ATOM 0 HG21 ILE A 14 9.981 -1.754 -4.118 1.00 0.00 H new ATOM 0 HG22 ILE A 14 8.656 -0.606 -4.426 1.00 0.00 H new ATOM 0 HG23 ILE A 14 8.383 -2.019 -3.379 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.570 -5.238 -5.203 1.00 0.00 H new ATOM 0 HD12 ILE A 14 10.764 -3.844 -6.293 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.842 -3.612 -4.531 1.00 0.00 H new ATOM 178 N CYS A 15 5.804 -0.348 -4.960 1.00 0.00 N ATOM 179 CA CYS A 15 5.389 1.048 -5.013 1.00 0.00 C ATOM 180 C CYS A 15 6.591 1.979 -4.880 1.00 0.00 C ATOM 181 O CYS A 15 7.548 1.675 -4.169 1.00 0.00 O ATOM 182 CB CYS A 15 4.376 1.344 -3.905 1.00 0.00 C ATOM 183 SG CYS A 15 3.563 2.967 -4.055 1.00 0.00 S ATOM 0 H CYS A 15 5.428 -0.869 -4.168 1.00 0.00 H new ATOM 0 HA CYS A 15 4.920 1.224 -5.981 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.613 0.566 -3.908 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.882 1.291 -2.941 1.00 0.00 H new ATOM 0 HG CYS A 15 2.275 2.818 -3.956 1.00 0.00 H new ATOM 188 N ASN A 16 6.534 3.113 -5.571 1.00 0.00 N ATOM 189 CA ASN A 16 7.617 4.088 -5.530 1.00 0.00 C ATOM 190 C ASN A 16 7.202 5.331 -4.749 1.00 0.00 C ATOM 191 O ASN A 16 8.047 6.103 -4.298 1.00 0.00 O ATOM 192 CB ASN A 16 8.032 4.479 -6.950 1.00 0.00 C ATOM 193 CG ASN A 16 6.972 5.303 -7.656 1.00 0.00 C ATOM 194 OD1 ASN A 16 6.766 6.474 -7.337 1.00 0.00 O ATOM 195 ND2 ASN A 16 6.293 4.693 -8.620 1.00 0.00 N ATOM 0 H ASN A 16 5.749 3.379 -6.166 1.00 0.00 H new ATOM 0 HA ASN A 16 8.466 3.630 -5.023 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.962 5.046 -6.911 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.232 3.577 -7.528 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.567 5.197 -9.130 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.497 3.721 -8.851 1.00 0.00 H new ATOM 202 N GLU A 17 5.895 5.516 -4.593 1.00 0.00 N ATOM 203 CA GLU A 17 5.368 6.665 -3.866 1.00 0.00 C ATOM 204 C GLU A 17 5.763 6.605 -2.394 1.00 0.00 C ATOM 205 O GLU A 17 6.123 7.619 -1.794 1.00 0.00 O ATOM 206 CB GLU A 17 3.844 6.723 -3.995 1.00 0.00 C ATOM 207 CG GLU A 17 3.361 6.942 -5.418 1.00 0.00 C ATOM 208 CD GLU A 17 3.199 5.645 -6.186 1.00 0.00 C ATOM 209 OE1 GLU A 17 4.180 5.203 -6.819 1.00 0.00 O ATOM 210 OE2 GLU A 17 2.090 5.071 -6.153 1.00 0.00 O ATOM 0 H GLU A 17 5.182 4.886 -4.960 1.00 0.00 H new ATOM 0 HA GLU A 17 5.797 7.567 -4.303 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.420 5.793 -3.616 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.465 7.527 -3.364 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.407 7.469 -5.397 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.068 7.585 -5.943 1.00 0.00 H new ATOM 217 N CYS A 18 5.693 5.411 -1.816 1.00 0.00 N ATOM 218 CA CYS A 18 6.042 5.217 -0.414 1.00 0.00 C ATOM 219 C CYS A 18 7.184 4.215 -0.271 1.00 0.00 C ATOM 220 O CYS A 18 8.108 4.419 0.515 1.00 0.00 O ATOM 221 CB CYS A 18 4.824 4.733 0.374 1.00 0.00 C ATOM 222 SG CYS A 18 4.089 3.193 -0.263 1.00 0.00 S ATOM 0 H CYS A 18 5.397 4.562 -2.298 1.00 0.00 H new ATOM 0 HA CYS A 18 6.370 6.175 -0.012 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.114 4.581 1.414 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.065 5.515 0.366 1.00 0.00 H new ATOM 0 HG CYS A 18 3.994 3.261 -1.558 1.00 0.00 H new ATOM 227 N GLY A 19 7.113 3.131 -1.039 1.00 0.00 N ATOM 228 CA GLY A 19 8.147 2.114 -0.983 1.00 0.00 C ATOM 229 C GLY A 19 7.652 0.817 -0.375 1.00 0.00 C ATOM 230 O GLY A 19 8.197 0.341 0.621 1.00 0.00 O ATOM 0 H GLY A 19 6.358 2.940 -1.698 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.518 1.921 -1.990 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.988 2.487 -0.399 1.00 0.00 H new ATOM 234 N LYS A 20 6.613 0.243 -0.973 1.00 0.00 N ATOM 235 CA LYS A 20 6.043 -1.007 -0.484 1.00 0.00 C ATOM 236 C LYS A 20 6.121 -2.094 -1.551 1.00 0.00 C ATOM 237 O LYS A 20 5.820 -1.853 -2.720 1.00 0.00 O ATOM 238 CB LYS A 20 4.587 -0.796 -0.062 1.00 0.00 C ATOM 239 CG LYS A 20 4.435 -0.264 1.353 1.00 0.00 C ATOM 240 CD LYS A 20 3.040 -0.519 1.898 1.00 0.00 C ATOM 241 CE LYS A 20 2.879 -1.958 2.365 1.00 0.00 C ATOM 242 NZ LYS A 20 3.550 -2.195 3.673 1.00 0.00 N ATOM 0 H LYS A 20 6.149 0.624 -1.797 1.00 0.00 H new ATOM 0 HA LYS A 20 6.623 -1.329 0.381 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.114 -0.101 -0.755 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.053 -1.742 -0.145 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.172 -0.737 2.002 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.641 0.806 1.364 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.843 0.159 2.729 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.301 -0.301 1.127 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.819 -2.195 2.453 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.295 -2.632 1.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.292 -3.137 4.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.581 -2.143 3.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.246 -1.471 4.355 1.00 0.00 H new ATOM 256 N SER A 21 6.526 -3.292 -1.140 1.00 0.00 N ATOM 257 CA SER A 21 6.646 -4.416 -2.061 1.00 0.00 C ATOM 258 C SER A 21 5.430 -5.331 -1.963 1.00 0.00 C ATOM 259 O SER A 21 4.986 -5.677 -0.868 1.00 0.00 O ATOM 260 CB SER A 21 7.921 -5.209 -1.768 1.00 0.00 C ATOM 261 OG SER A 21 9.061 -4.367 -1.783 1.00 0.00 O ATOM 0 H SER A 21 6.776 -3.509 -0.175 1.00 0.00 H new ATOM 0 HA SER A 21 6.699 -4.019 -3.075 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.836 -5.694 -0.795 1.00 0.00 H new ATOM 0 HB3 SER A 21 8.039 -6.000 -2.509 1.00 0.00 H new ATOM 0 HG SER A 21 9.862 -4.898 -1.591 1.00 0.00 H new ATOM 267 N PHE A 22 4.895 -5.720 -3.115 1.00 0.00 N ATOM 268 CA PHE A 22 3.729 -6.595 -3.160 1.00 0.00 C ATOM 269 C PHE A 22 3.990 -7.804 -4.054 1.00 0.00 C ATOM 270 O PHE A 22 5.013 -7.875 -4.736 1.00 0.00 O ATOM 271 CB PHE A 22 2.508 -5.825 -3.668 1.00 0.00 C ATOM 272 CG PHE A 22 2.140 -4.650 -2.809 1.00 0.00 C ATOM 273 CD1 PHE A 22 1.389 -4.824 -1.657 1.00 0.00 C ATOM 274 CD2 PHE A 22 2.546 -3.370 -3.152 1.00 0.00 C ATOM 275 CE1 PHE A 22 1.049 -3.744 -0.865 1.00 0.00 C ATOM 276 CE2 PHE A 22 2.209 -2.286 -2.363 1.00 0.00 C ATOM 277 CZ PHE A 22 1.460 -2.474 -1.218 1.00 0.00 C ATOM 0 H PHE A 22 5.250 -5.443 -4.030 1.00 0.00 H new ATOM 0 HA PHE A 22 3.532 -6.950 -2.148 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.705 -5.476 -4.682 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.658 -6.504 -3.724 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.066 -5.815 -1.375 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.132 -3.218 -4.046 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.462 -3.893 0.029 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.531 -1.293 -2.642 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.196 -1.629 -0.600 1.00 0.00 H new ATOM 287 N ILE A 23 3.059 -8.751 -4.045 1.00 0.00 N ATOM 288 CA ILE A 23 3.187 -9.956 -4.854 1.00 0.00 C ATOM 289 C ILE A 23 2.085 -10.033 -5.905 1.00 0.00 C ATOM 290 O ILE A 23 2.249 -10.672 -6.944 1.00 0.00 O ATOM 291 CB ILE A 23 3.141 -11.226 -3.984 1.00 0.00 C ATOM 292 CG1 ILE A 23 1.714 -11.483 -3.494 1.00 0.00 C ATOM 293 CG2 ILE A 23 4.096 -11.097 -2.807 1.00 0.00 C ATOM 294 CD1 ILE A 23 1.226 -10.461 -2.493 1.00 0.00 C ATOM 0 H ILE A 23 2.207 -8.707 -3.486 1.00 0.00 H new ATOM 0 HA ILE A 23 4.156 -9.901 -5.351 1.00 0.00 H new ATOM 0 HB ILE A 23 3.456 -12.076 -4.590 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.040 -11.491 -4.351 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.667 -12.474 -3.042 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.052 -12.002 -2.202 1.00 0.00 H new ATOM 0 HG22 ILE A 23 5.112 -10.957 -3.176 1.00 0.00 H new ATOM 0 HG23 ILE A 23 3.809 -10.239 -2.198 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.208 -10.706 -2.190 1.00 0.00 H new ATOM 0 HD12 ILE A 23 1.877 -10.468 -1.619 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.241 -9.470 -2.948 1.00 0.00 H new ATOM 306 N GLN A 24 0.964 -9.376 -5.627 1.00 0.00 N ATOM 307 CA GLN A 24 -0.165 -9.369 -6.550 1.00 0.00 C ATOM 308 C GLN A 24 -0.276 -8.027 -7.266 1.00 0.00 C ATOM 309 O GLN A 24 -0.335 -6.975 -6.629 1.00 0.00 O ATOM 310 CB GLN A 24 -1.465 -9.670 -5.801 1.00 0.00 C ATOM 311 CG GLN A 24 -2.662 -9.872 -6.716 1.00 0.00 C ATOM 312 CD GLN A 24 -2.734 -11.277 -7.282 1.00 0.00 C ATOM 313 OE1 GLN A 24 -2.436 -12.252 -6.592 1.00 0.00 O ATOM 314 NE2 GLN A 24 -3.130 -11.387 -8.544 1.00 0.00 N ATOM 0 H GLN A 24 0.813 -8.842 -4.771 1.00 0.00 H new ATOM 0 HA GLN A 24 0.004 -10.145 -7.297 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.326 -10.565 -5.195 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.677 -8.850 -5.115 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.577 -9.660 -6.163 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.612 -9.156 -7.536 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.367 -10.551 -9.079 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.197 -12.307 -8.979 1.00 0.00 H new ATOM 323 N LYS A 25 -0.303 -8.070 -8.593 1.00 0.00 N ATOM 324 CA LYS A 25 -0.407 -6.858 -9.397 1.00 0.00 C ATOM 325 C LYS A 25 -1.610 -6.023 -8.969 1.00 0.00 C ATOM 326 O LYS A 25 -1.530 -4.798 -8.889 1.00 0.00 O ATOM 327 CB LYS A 25 -0.521 -7.214 -10.881 1.00 0.00 C ATOM 328 CG LYS A 25 -0.234 -6.047 -11.810 1.00 0.00 C ATOM 329 CD LYS A 25 -0.738 -6.318 -13.218 1.00 0.00 C ATOM 330 CE LYS A 25 0.297 -7.061 -14.047 1.00 0.00 C ATOM 331 NZ LYS A 25 -0.174 -7.300 -15.439 1.00 0.00 N ATOM 0 H LYS A 25 -0.254 -8.932 -9.136 1.00 0.00 H new ATOM 0 HA LYS A 25 0.496 -6.269 -9.240 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.171 -8.025 -11.106 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.525 -7.588 -11.080 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.707 -5.146 -11.420 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.839 -5.857 -11.837 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.656 -6.904 -13.170 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.986 -5.375 -13.704 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.223 -6.487 -14.071 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.525 -8.015 -13.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.560 -7.809 -15.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.044 -7.869 -15.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.368 -6.389 -15.901 1.00 0.00 H new ATOM 345 N SER A 26 -2.723 -6.695 -8.695 1.00 0.00 N ATOM 346 CA SER A 26 -3.943 -6.015 -8.277 1.00 0.00 C ATOM 347 C SER A 26 -3.725 -5.262 -6.969 1.00 0.00 C ATOM 348 O SER A 26 -4.152 -4.117 -6.819 1.00 0.00 O ATOM 349 CB SER A 26 -5.084 -7.022 -8.116 1.00 0.00 C ATOM 350 OG SER A 26 -6.168 -6.454 -7.402 1.00 0.00 O ATOM 0 H SER A 26 -2.805 -7.710 -8.755 1.00 0.00 H new ATOM 0 HA SER A 26 -4.211 -5.294 -9.050 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.424 -7.351 -9.098 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.722 -7.906 -7.591 1.00 0.00 H new ATOM 0 HG SER A 26 -6.885 -7.117 -7.314 1.00 0.00 H new ATOM 356 N HIS A 27 -3.057 -5.914 -6.022 1.00 0.00 N ATOM 357 CA HIS A 27 -2.780 -5.307 -4.725 1.00 0.00 C ATOM 358 C HIS A 27 -2.088 -3.958 -4.893 1.00 0.00 C ATOM 359 O HIS A 27 -2.551 -2.942 -4.374 1.00 0.00 O ATOM 360 CB HIS A 27 -1.912 -6.237 -3.878 1.00 0.00 C ATOM 361 CG HIS A 27 -2.693 -7.285 -3.146 1.00 0.00 C ATOM 362 ND1 HIS A 27 -2.250 -7.879 -1.983 1.00 0.00 N ATOM 363 CD2 HIS A 27 -3.896 -7.844 -3.418 1.00 0.00 C ATOM 364 CE1 HIS A 27 -3.146 -8.758 -1.572 1.00 0.00 C ATOM 365 NE2 HIS A 27 -4.155 -8.756 -2.425 1.00 0.00 N ATOM 0 H HIS A 27 -2.698 -6.863 -6.129 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.731 -5.147 -4.216 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.181 -6.725 -4.523 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.353 -5.641 -3.156 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.533 -7.615 -4.259 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -3.067 -9.374 -0.688 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.990 -9.337 -2.357 1.00 0.00 H new ATOM 373 N LEU A 28 -0.976 -3.956 -5.621 1.00 0.00 N ATOM 374 CA LEU A 28 -0.219 -2.731 -5.857 1.00 0.00 C ATOM 375 C LEU A 28 -1.111 -1.645 -6.449 1.00 0.00 C ATOM 376 O LEU A 28 -1.119 -0.509 -5.977 1.00 0.00 O ATOM 377 CB LEU A 28 0.957 -3.009 -6.794 1.00 0.00 C ATOM 378 CG LEU A 28 1.666 -1.779 -7.363 1.00 0.00 C ATOM 379 CD1 LEU A 28 2.636 -1.202 -6.344 1.00 0.00 C ATOM 380 CD2 LEU A 28 2.393 -2.132 -8.653 1.00 0.00 C ATOM 0 H LEU A 28 -0.579 -4.788 -6.058 1.00 0.00 H new ATOM 0 HA LEU A 28 0.163 -2.378 -4.899 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.690 -3.610 -6.256 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.598 -3.614 -7.626 1.00 0.00 H new ATOM 0 HG LEU A 28 0.914 -1.022 -7.587 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.131 -0.328 -6.767 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.090 -0.911 -5.446 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.383 -1.953 -6.087 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.892 -1.245 -9.044 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.134 -2.906 -8.453 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.675 -2.498 -9.387 1.00 0.00 H new ATOM 392 N ASN A 29 -1.862 -2.003 -7.485 1.00 0.00 N ATOM 393 CA ASN A 29 -2.760 -1.060 -8.142 1.00 0.00 C ATOM 394 C ASN A 29 -3.855 -0.595 -7.186 1.00 0.00 C ATOM 395 O ASN A 29 -4.320 0.541 -7.265 1.00 0.00 O ATOM 396 CB ASN A 29 -3.387 -1.699 -9.382 1.00 0.00 C ATOM 397 CG ASN A 29 -3.942 -0.667 -10.346 1.00 0.00 C ATOM 398 OD1 ASN A 29 -3.658 0.525 -10.228 1.00 0.00 O ATOM 399 ND2 ASN A 29 -4.739 -1.123 -11.305 1.00 0.00 N ATOM 0 H ASN A 29 -1.867 -2.940 -7.888 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.175 -0.192 -8.446 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -2.639 -2.304 -9.893 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.187 -2.373 -9.075 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -5.143 -0.476 -11.982 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.947 -2.120 -11.364 1.00 0.00 H new ATOM 406 N ARG A 30 -4.260 -1.483 -6.283 1.00 0.00 N ATOM 407 CA ARG A 30 -5.300 -1.165 -5.313 1.00 0.00 C ATOM 408 C ARG A 30 -4.735 -0.338 -4.161 1.00 0.00 C ATOM 409 O ARG A 30 -5.482 0.209 -3.350 1.00 0.00 O ATOM 410 CB ARG A 30 -5.932 -2.448 -4.771 1.00 0.00 C ATOM 411 CG ARG A 30 -6.651 -2.261 -3.445 1.00 0.00 C ATOM 412 CD ARG A 30 -7.469 -3.488 -3.077 1.00 0.00 C ATOM 413 NE ARG A 30 -7.911 -3.454 -1.685 1.00 0.00 N ATOM 414 CZ ARG A 30 -8.465 -4.490 -1.065 1.00 0.00 C ATOM 415 NH1 ARG A 30 -8.644 -5.635 -1.709 1.00 0.00 N ATOM 416 NH2 ARG A 30 -8.841 -4.382 0.203 1.00 0.00 N ATOM 0 H ARG A 30 -3.883 -2.428 -6.204 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.065 -0.577 -5.819 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.638 -2.833 -5.506 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.155 -3.202 -4.650 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.922 -2.059 -2.660 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.305 -1.391 -3.504 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.338 -3.554 -3.732 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.873 -4.385 -3.246 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.788 -2.588 -1.161 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.356 -5.722 -2.684 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.070 -6.428 -1.230 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.705 -3.503 0.702 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.266 -5.178 0.678 1.00 0.00 H new ATOM 430 N HIS A 31 -3.410 -0.253 -4.096 1.00 0.00 N ATOM 431 CA HIS A 31 -2.744 0.507 -3.043 1.00 0.00 C ATOM 432 C HIS A 31 -2.312 1.878 -3.553 1.00 0.00 C ATOM 433 O HIS A 31 -2.484 2.888 -2.870 1.00 0.00 O ATOM 434 CB HIS A 31 -1.529 -0.262 -2.522 1.00 0.00 C ATOM 435 CG HIS A 31 -0.495 0.614 -1.884 1.00 0.00 C ATOM 436 ND1 HIS A 31 -0.469 0.887 -0.532 1.00 0.00 N ATOM 437 CD2 HIS A 31 0.555 1.279 -2.420 1.00 0.00 C ATOM 438 CE1 HIS A 31 0.550 1.683 -0.265 1.00 0.00 C ATOM 439 NE2 HIS A 31 1.189 1.935 -1.394 1.00 0.00 N ATOM 0 H HIS A 31 -2.777 -0.700 -4.759 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.453 0.649 -2.227 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.863 -1.004 -1.797 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.072 -0.807 -3.348 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.841 1.291 -3.461 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.816 2.063 0.710 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.018 2.521 -1.488 1.00 0.00 H new ATOM 447 N ARG A 32 -1.751 1.907 -4.758 1.00 0.00 N ATOM 448 CA ARG A 32 -1.293 3.154 -5.358 1.00 0.00 C ATOM 449 C ARG A 32 -2.360 4.238 -5.239 1.00 0.00 C ATOM 450 O ARG A 32 -2.063 5.429 -5.337 1.00 0.00 O ATOM 451 CB ARG A 32 -0.934 2.935 -6.829 1.00 0.00 C ATOM 452 CG ARG A 32 0.473 2.401 -7.039 1.00 0.00 C ATOM 453 CD ARG A 32 0.817 2.304 -8.518 1.00 0.00 C ATOM 454 NE ARG A 32 1.167 3.603 -9.085 1.00 0.00 N ATOM 455 CZ ARG A 32 1.192 3.853 -10.389 1.00 0.00 C ATOM 456 NH1 ARG A 32 0.889 2.897 -11.257 1.00 0.00 N ATOM 457 NH2 ARG A 32 1.521 5.061 -10.829 1.00 0.00 N ATOM 0 H ARG A 32 -1.603 1.081 -5.338 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.404 3.483 -4.820 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.647 2.238 -7.269 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.039 3.879 -7.364 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.189 3.053 -6.540 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.563 1.417 -6.578 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.650 1.614 -8.652 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.032 1.888 -9.061 1.00 0.00 H new ATOM 0 HE ARG A 32 1.405 4.360 -8.444 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.636 1.967 -10.924 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.909 3.092 -12.258 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.755 5.799 -10.165 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.540 5.251 -11.831 1.00 0.00 H new ATOM 471 N ARG A 33 -3.603 3.817 -5.030 1.00 0.00 N ATOM 472 CA ARG A 33 -4.714 4.752 -4.900 1.00 0.00 C ATOM 473 C ARG A 33 -4.533 5.646 -3.677 1.00 0.00 C ATOM 474 O ARG A 33 -4.831 6.840 -3.719 1.00 0.00 O ATOM 475 CB ARG A 33 -6.038 3.992 -4.798 1.00 0.00 C ATOM 476 CG ARG A 33 -6.208 3.238 -3.489 1.00 0.00 C ATOM 477 CD ARG A 33 -7.624 2.706 -3.332 1.00 0.00 C ATOM 478 NE ARG A 33 -7.794 1.406 -3.974 1.00 0.00 N ATOM 479 CZ ARG A 33 -8.974 0.910 -4.329 1.00 0.00 C ATOM 480 NH1 ARG A 33 -10.082 1.603 -4.106 1.00 0.00 N ATOM 481 NH2 ARG A 33 -9.048 -0.281 -4.909 1.00 0.00 N ATOM 0 H ARG A 33 -3.866 2.835 -4.947 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.732 5.382 -5.789 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.862 4.697 -4.911 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.107 3.286 -5.626 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.501 2.410 -3.451 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.972 3.898 -2.654 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.864 2.621 -2.272 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -8.329 3.418 -3.762 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.961 0.848 -4.160 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -10.030 2.519 -3.661 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.987 1.220 -4.380 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.198 -0.817 -5.083 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.955 -0.660 -5.181 1.00 0.00 H new ATOM 495 N ILE A 34 -4.042 5.060 -2.590 1.00 0.00 N ATOM 496 CA ILE A 34 -3.821 5.804 -1.356 1.00 0.00 C ATOM 497 C ILE A 34 -3.085 7.111 -1.627 1.00 0.00 C ATOM 498 O ILE A 34 -3.262 8.096 -0.909 1.00 0.00 O ATOM 499 CB ILE A 34 -3.016 4.976 -0.337 1.00 0.00 C ATOM 500 CG1 ILE A 34 -1.538 4.938 -0.731 1.00 0.00 C ATOM 501 CG2 ILE A 34 -3.580 3.566 -0.236 1.00 0.00 C ATOM 502 CD1 ILE A 34 -0.657 4.255 0.292 1.00 0.00 C ATOM 0 H ILE A 34 -3.790 4.073 -2.539 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.804 6.023 -0.939 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.099 5.450 0.641 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.438 4.423 -1.686 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.184 5.958 -0.880 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.000 2.993 0.488 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.620 3.612 0.087 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.524 3.081 -1.211 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.377 4.265 -0.053 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.727 4.783 1.243 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.985 3.224 0.424 1.00 0.00 H new ATOM 514 N HIS A 35 -2.258 7.114 -2.668 1.00 0.00 N ATOM 515 CA HIS A 35 -1.496 8.302 -3.036 1.00 0.00 C ATOM 516 C HIS A 35 -2.297 9.189 -3.985 1.00 0.00 C ATOM 517 O HIS A 35 -2.654 10.318 -3.645 1.00 0.00 O ATOM 518 CB HIS A 35 -0.172 7.903 -3.688 1.00 0.00 C ATOM 519 CG HIS A 35 0.573 6.846 -2.932 1.00 0.00 C ATOM 520 ND1 HIS A 35 0.988 7.005 -1.627 1.00 0.00 N ATOM 521 CD2 HIS A 35 0.974 5.608 -3.305 1.00 0.00 C ATOM 522 CE1 HIS A 35 1.615 5.912 -1.231 1.00 0.00 C ATOM 523 NE2 HIS A 35 1.620 5.048 -2.230 1.00 0.00 N ATOM 0 H HIS A 35 -2.099 6.307 -3.271 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.289 8.867 -2.127 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.367 7.546 -4.699 1.00 0.00 H new ATOM 0 HB3 HIS A 35 0.460 8.787 -3.779 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.835 7.837 -1.057 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.815 5.147 -4.269 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.050 5.752 -0.256 1.00 0.00 H new