USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 192 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 24 THR OG1 : rot 180:sc= -0.589 USER MOD Set 1.2: A 27 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot 139:sc= -1.59! USER MOD Set 2.2: A 18 CYS SG : rot -36:sc= -2.22 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -1.11 K(o=-5,f=-7.8) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -0.121 K(o=-5,f=-6.9) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 30 CYS SG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 128 N PRO A 12 -5.883 -7.833 -13.598 1.00 0.00 N ATOM 129 CA PRO A 12 -6.224 -6.737 -14.509 1.00 0.00 C ATOM 130 C PRO A 12 -5.567 -5.421 -14.105 1.00 0.00 C ATOM 131 O PRO A 12 -5.368 -4.535 -14.935 1.00 0.00 O ATOM 132 CB PRO A 12 -7.746 -6.634 -14.385 1.00 0.00 C ATOM 133 CG PRO A 12 -8.055 -7.185 -13.036 1.00 0.00 C ATOM 134 CD PRO A 12 -7.033 -8.259 -12.784 1.00 0.00 C ATOM 0 HA PRO A 12 -5.877 -6.928 -15.524 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.082 -5.601 -14.477 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.246 -7.203 -15.169 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.000 -6.407 -12.275 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.066 -7.592 -13.003 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.774 -8.327 -11.727 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.398 -9.240 -13.087 1.00 0.00 H new ATOM 142 N TYR A 13 -5.231 -5.302 -12.825 1.00 0.00 N ATOM 143 CA TYR A 13 -4.597 -4.094 -12.311 1.00 0.00 C ATOM 144 C TYR A 13 -3.160 -4.373 -11.881 1.00 0.00 C ATOM 145 O TYR A 13 -2.903 -4.729 -10.732 1.00 0.00 O ATOM 146 CB TYR A 13 -5.395 -3.537 -11.130 1.00 0.00 C ATOM 147 CG TYR A 13 -6.853 -3.289 -11.448 1.00 0.00 C ATOM 148 CD1 TYR A 13 -7.236 -2.234 -12.267 1.00 0.00 C ATOM 149 CD2 TYR A 13 -7.847 -4.110 -10.929 1.00 0.00 C ATOM 150 CE1 TYR A 13 -8.566 -2.003 -12.559 1.00 0.00 C ATOM 151 CE2 TYR A 13 -9.179 -3.887 -11.217 1.00 0.00 C ATOM 152 CZ TYR A 13 -9.534 -2.832 -12.032 1.00 0.00 C ATOM 153 OH TYR A 13 -10.860 -2.606 -12.322 1.00 0.00 O ATOM 0 H TYR A 13 -5.387 -6.027 -12.125 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.580 -3.355 -13.112 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.327 -4.235 -10.295 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.939 -2.603 -10.802 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.481 -1.583 -12.682 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.573 -4.936 -10.290 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.846 -1.178 -13.197 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.939 -4.535 -10.806 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.412 -3.280 -11.874 1.00 0.00 H new ATOM 163 N GLU A 14 -2.228 -4.208 -12.814 1.00 0.00 N ATOM 164 CA GLU A 14 -0.817 -4.442 -12.533 1.00 0.00 C ATOM 165 C GLU A 14 0.040 -3.288 -13.048 1.00 0.00 C ATOM 166 O GLU A 14 -0.422 -2.461 -13.834 1.00 0.00 O ATOM 167 CB GLU A 14 -0.358 -5.756 -13.169 1.00 0.00 C ATOM 168 CG GLU A 14 -0.856 -5.950 -14.591 1.00 0.00 C ATOM 169 CD GLU A 14 0.098 -6.771 -15.437 1.00 0.00 C ATOM 170 OE1 GLU A 14 0.884 -7.550 -14.858 1.00 0.00 O ATOM 171 OE2 GLU A 14 0.058 -6.634 -16.677 1.00 0.00 O ATOM 0 H GLU A 14 -2.425 -3.913 -13.770 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.695 -4.508 -11.452 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.731 -5.790 -13.167 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.704 -6.587 -12.555 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -1.829 -6.441 -14.567 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.002 -4.975 -15.057 1.00 0.00 H new ATOM 178 N CYS A 15 1.289 -3.240 -12.598 1.00 0.00 N ATOM 179 CA CYS A 15 2.211 -2.189 -13.011 1.00 0.00 C ATOM 180 C CYS A 15 3.192 -2.707 -14.059 1.00 0.00 C ATOM 181 O CYS A 15 3.372 -3.916 -14.212 1.00 0.00 O ATOM 182 CB CYS A 15 2.977 -1.649 -11.802 1.00 0.00 C ATOM 183 SG CYS A 15 4.376 -0.565 -12.231 1.00 0.00 S ATOM 0 H CYS A 15 1.686 -3.917 -11.947 1.00 0.00 H new ATOM 0 HA CYS A 15 1.627 -1.381 -13.453 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.286 -1.097 -11.165 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.349 -2.490 -11.216 1.00 0.00 H new ATOM 0 HG CYS A 15 4.410 0.444 -11.412 1.00 0.00 H new ATOM 188 N ILE A 16 3.824 -1.785 -14.776 1.00 0.00 N ATOM 189 CA ILE A 16 4.788 -2.148 -15.808 1.00 0.00 C ATOM 190 C ILE A 16 6.169 -1.584 -15.493 1.00 0.00 C ATOM 191 O ILE A 16 7.187 -2.154 -15.885 1.00 0.00 O ATOM 192 CB ILE A 16 4.345 -1.645 -17.194 1.00 0.00 C ATOM 193 CG1 ILE A 16 5.307 -2.145 -18.274 1.00 0.00 C ATOM 194 CG2 ILE A 16 4.268 -0.126 -17.208 1.00 0.00 C ATOM 195 CD1 ILE A 16 5.069 -3.583 -18.677 1.00 0.00 C ATOM 0 H ILE A 16 3.686 -0.781 -14.662 1.00 0.00 H new ATOM 0 HA ILE A 16 4.838 -3.237 -15.824 1.00 0.00 H new ATOM 0 HB ILE A 16 3.352 -2.041 -17.407 1.00 0.00 H new ATOM 0 HG12 ILE A 16 5.214 -1.509 -19.155 1.00 0.00 H new ATOM 0 HG13 ILE A 16 6.330 -2.042 -17.913 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.953 0.213 -18.195 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.547 0.209 -16.462 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.249 0.290 -16.977 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.787 -3.869 -19.446 1.00 0.00 H new ATOM 0 HD12 ILE A 16 5.191 -4.229 -17.808 1.00 0.00 H new ATOM 0 HD13 ILE A 16 4.057 -3.688 -19.068 1.00 0.00 H new ATOM 207 N GLU A 17 6.196 -0.461 -14.781 1.00 0.00 N ATOM 208 CA GLU A 17 7.453 0.179 -14.412 1.00 0.00 C ATOM 209 C GLU A 17 8.402 -0.822 -13.759 1.00 0.00 C ATOM 210 O GLU A 17 9.522 -1.031 -14.229 1.00 0.00 O ATOM 211 CB GLU A 17 7.195 1.349 -13.461 1.00 0.00 C ATOM 212 CG GLU A 17 6.846 2.646 -14.172 1.00 0.00 C ATOM 213 CD GLU A 17 5.878 2.439 -15.321 1.00 0.00 C ATOM 214 OE1 GLU A 17 6.343 2.193 -16.453 1.00 0.00 O ATOM 215 OE2 GLU A 17 4.654 2.523 -15.086 1.00 0.00 O ATOM 0 H GLU A 17 5.362 0.024 -14.449 1.00 0.00 H new ATOM 0 HA GLU A 17 7.920 0.556 -15.322 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.381 1.085 -12.786 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.081 1.509 -12.846 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.410 3.343 -13.456 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.759 3.106 -14.549 1.00 0.00 H new ATOM 222 N CYS A 18 7.948 -1.438 -12.673 1.00 0.00 N ATOM 223 CA CYS A 18 8.755 -2.416 -11.954 1.00 0.00 C ATOM 224 C CYS A 18 8.265 -3.835 -12.231 1.00 0.00 C ATOM 225 O CYS A 18 9.053 -4.723 -12.553 1.00 0.00 O ATOM 226 CB CYS A 18 8.714 -2.135 -10.450 1.00 0.00 C ATOM 227 SG CYS A 18 7.034 -2.105 -9.745 1.00 0.00 S ATOM 0 H CYS A 18 7.024 -1.277 -12.271 1.00 0.00 H new ATOM 0 HA CYS A 18 9.783 -2.330 -12.305 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.300 -2.895 -9.933 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.195 -1.176 -10.257 1.00 0.00 H new ATOM 0 HG CYS A 18 6.210 -1.588 -10.608 1.00 0.00 H new ATOM 232 N GLY A 19 6.957 -4.039 -12.104 1.00 0.00 N ATOM 233 CA GLY A 19 6.385 -5.351 -12.344 1.00 0.00 C ATOM 234 C GLY A 19 5.681 -5.908 -11.123 1.00 0.00 C ATOM 235 O GLY A 19 6.167 -6.847 -10.491 1.00 0.00 O ATOM 0 H GLY A 19 6.284 -3.320 -11.839 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.678 -5.290 -13.171 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.174 -6.038 -12.650 1.00 0.00 H new ATOM 239 N LYS A 20 4.533 -5.329 -10.788 1.00 0.00 N ATOM 240 CA LYS A 20 3.760 -5.773 -9.634 1.00 0.00 C ATOM 241 C LYS A 20 2.266 -5.759 -9.942 1.00 0.00 C ATOM 242 O LYS A 20 1.721 -4.742 -10.370 1.00 0.00 O ATOM 243 CB LYS A 20 4.051 -4.880 -8.425 1.00 0.00 C ATOM 244 CG LYS A 20 5.483 -4.978 -7.928 1.00 0.00 C ATOM 245 CD LYS A 20 5.600 -4.548 -6.475 1.00 0.00 C ATOM 246 CE LYS A 20 5.226 -5.678 -5.528 1.00 0.00 C ATOM 247 NZ LYS A 20 6.373 -6.592 -5.275 1.00 0.00 N ATOM 0 H LYS A 20 4.117 -4.551 -11.300 1.00 0.00 H new ATOM 0 HA LYS A 20 4.056 -6.796 -9.402 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.837 -3.844 -8.689 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.374 -5.149 -7.614 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.837 -6.004 -8.034 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.127 -4.353 -8.546 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.621 -4.224 -6.271 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.951 -3.691 -6.295 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.879 -5.260 -4.583 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.396 -6.245 -5.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.077 -7.348 -4.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.688 -7.011 -6.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.156 -6.056 -4.849 1.00 0.00 H new ATOM 261 N ALA A 21 1.610 -6.893 -9.719 1.00 0.00 N ATOM 262 CA ALA A 21 0.179 -7.009 -9.969 1.00 0.00 C ATOM 263 C ALA A 21 -0.622 -6.777 -8.692 1.00 0.00 C ATOM 264 O ALA A 21 -0.154 -7.071 -7.592 1.00 0.00 O ATOM 265 CB ALA A 21 -0.145 -8.374 -10.558 1.00 0.00 C ATOM 0 H ALA A 21 2.047 -7.744 -9.366 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.103 -6.240 -10.688 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.217 -8.447 -10.740 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.392 -8.501 -11.498 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.158 -9.153 -9.859 1.00 0.00 H new ATOM 271 N PHE A 22 -1.832 -6.249 -8.846 1.00 0.00 N ATOM 272 CA PHE A 22 -2.698 -5.976 -7.705 1.00 0.00 C ATOM 273 C PHE A 22 -4.105 -6.513 -7.949 1.00 0.00 C ATOM 274 O PHE A 22 -4.433 -6.949 -9.053 1.00 0.00 O ATOM 275 CB PHE A 22 -2.755 -4.472 -7.428 1.00 0.00 C ATOM 276 CG PHE A 22 -1.435 -3.889 -7.010 1.00 0.00 C ATOM 277 CD1 PHE A 22 -0.456 -3.612 -7.950 1.00 0.00 C ATOM 278 CD2 PHE A 22 -1.174 -3.619 -5.676 1.00 0.00 C ATOM 279 CE1 PHE A 22 0.759 -3.076 -7.568 1.00 0.00 C ATOM 280 CE2 PHE A 22 0.040 -3.083 -5.288 1.00 0.00 C ATOM 281 CZ PHE A 22 1.007 -2.810 -6.235 1.00 0.00 C ATOM 0 H PHE A 22 -2.235 -6.002 -9.750 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.280 -6.483 -6.835 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.102 -3.958 -8.324 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.491 -4.282 -6.647 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.644 -3.817 -8.993 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.927 -3.830 -4.931 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.514 -2.865 -8.311 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.232 -2.878 -4.245 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.955 -2.389 -5.934 1.00 0.00 H new ATOM 291 N LYS A 23 -4.933 -6.479 -6.910 1.00 0.00 N ATOM 292 CA LYS A 23 -6.306 -6.961 -7.010 1.00 0.00 C ATOM 293 C LYS A 23 -7.284 -5.797 -7.131 1.00 0.00 C ATOM 294 O LYS A 23 -8.415 -5.968 -7.587 1.00 0.00 O ATOM 295 CB LYS A 23 -6.659 -7.813 -5.788 1.00 0.00 C ATOM 296 CG LYS A 23 -6.451 -7.094 -4.466 1.00 0.00 C ATOM 297 CD LYS A 23 -7.188 -7.789 -3.332 1.00 0.00 C ATOM 298 CE LYS A 23 -6.335 -8.876 -2.697 1.00 0.00 C ATOM 299 NZ LYS A 23 -7.019 -9.511 -1.537 1.00 0.00 N ATOM 0 H LYS A 23 -4.677 -6.123 -5.989 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.385 -7.574 -7.908 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.700 -8.126 -5.862 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.052 -8.719 -5.799 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.386 -7.052 -4.237 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -6.800 -6.065 -4.551 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.468 -7.056 -2.575 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.112 -8.225 -3.711 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.102 -9.637 -3.442 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.387 -8.449 -2.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.405 -10.246 -1.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.219 -8.790 -0.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.912 -9.941 -1.853 1.00 0.00 H new ATOM 313 N THR A 24 -6.841 -4.613 -6.721 1.00 0.00 N ATOM 314 CA THR A 24 -7.676 -3.420 -6.785 1.00 0.00 C ATOM 315 C THR A 24 -6.908 -2.241 -7.369 1.00 0.00 C ATOM 316 O THR A 24 -5.805 -1.923 -6.925 1.00 0.00 O ATOM 317 CB THR A 24 -8.208 -3.033 -5.392 1.00 0.00 C ATOM 318 OG1 THR A 24 -7.121 -2.912 -4.468 1.00 0.00 O ATOM 319 CG2 THR A 24 -9.200 -4.068 -4.884 1.00 0.00 C ATOM 0 H THR A 24 -5.908 -4.454 -6.341 1.00 0.00 H new ATOM 0 HA THR A 24 -8.518 -3.658 -7.435 1.00 0.00 H new ATOM 0 HB THR A 24 -8.720 -2.074 -5.477 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.468 -2.664 -3.586 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.561 -3.773 -3.899 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.041 -4.135 -5.574 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.709 -5.039 -4.814 1.00 0.00 H new ATOM 327 N LYS A 25 -7.498 -1.593 -8.368 1.00 0.00 N ATOM 328 CA LYS A 25 -6.870 -0.446 -9.013 1.00 0.00 C ATOM 329 C LYS A 25 -6.345 0.542 -7.976 1.00 0.00 C ATOM 330 O LYS A 25 -5.139 0.762 -7.871 1.00 0.00 O ATOM 331 CB LYS A 25 -7.868 0.253 -9.939 1.00 0.00 C ATOM 332 CG LYS A 25 -7.209 1.094 -11.019 1.00 0.00 C ATOM 333 CD LYS A 25 -8.160 2.147 -11.563 1.00 0.00 C ATOM 334 CE LYS A 25 -7.670 2.709 -12.889 1.00 0.00 C ATOM 335 NZ LYS A 25 -8.003 1.811 -14.029 1.00 0.00 N ATOM 0 H LYS A 25 -8.411 -1.843 -8.749 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.028 -0.808 -9.603 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.501 -0.499 -10.411 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.521 0.890 -9.342 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.321 1.579 -10.613 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.876 0.448 -11.832 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.150 1.711 -11.695 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.262 2.956 -10.839 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.118 3.689 -13.056 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.591 2.855 -12.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.652 2.229 -14.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.555 0.884 -13.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.035 1.692 -14.087 1.00 0.00 H new ATOM 349 N SER A 26 -7.258 1.132 -7.212 1.00 0.00 N ATOM 350 CA SER A 26 -6.886 2.098 -6.184 1.00 0.00 C ATOM 351 C SER A 26 -5.555 1.721 -5.541 1.00 0.00 C ATOM 352 O SER A 26 -4.575 2.459 -5.641 1.00 0.00 O ATOM 353 CB SER A 26 -7.977 2.181 -5.114 1.00 0.00 C ATOM 354 OG SER A 26 -9.103 2.898 -5.589 1.00 0.00 O ATOM 0 H SER A 26 -8.260 0.959 -7.285 1.00 0.00 H new ATOM 0 HA SER A 26 -6.777 3.073 -6.659 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.279 1.176 -4.820 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.581 2.668 -4.223 1.00 0.00 H new ATOM 0 HG SER A 26 -9.787 2.936 -4.888 1.00 0.00 H new ATOM 360 N SER A 27 -5.529 0.568 -4.881 1.00 0.00 N ATOM 361 CA SER A 27 -4.320 0.094 -4.218 1.00 0.00 C ATOM 362 C SER A 27 -3.108 0.228 -5.136 1.00 0.00 C ATOM 363 O SER A 27 -2.017 0.591 -4.695 1.00 0.00 O ATOM 364 CB SER A 27 -4.487 -1.364 -3.786 1.00 0.00 C ATOM 365 OG SER A 27 -5.173 -1.454 -2.550 1.00 0.00 O ATOM 0 H SER A 27 -6.331 -0.055 -4.791 1.00 0.00 H new ATOM 0 HA SER A 27 -4.155 0.711 -3.335 1.00 0.00 H new ATOM 0 HB2 SER A 27 -5.036 -1.913 -4.551 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.508 -1.835 -3.697 1.00 0.00 H new ATOM 0 HG SER A 27 -5.268 -2.396 -2.297 1.00 0.00 H new ATOM 371 N LEU A 28 -3.308 -0.067 -6.416 1.00 0.00 N ATOM 372 CA LEU A 28 -2.233 0.020 -7.398 1.00 0.00 C ATOM 373 C LEU A 28 -1.922 1.474 -7.737 1.00 0.00 C ATOM 374 O LEU A 28 -0.781 1.819 -8.045 1.00 0.00 O ATOM 375 CB LEU A 28 -2.614 -0.742 -8.669 1.00 0.00 C ATOM 376 CG LEU A 28 -1.757 -0.459 -9.903 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.373 -1.069 -9.743 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.435 -0.992 -11.157 1.00 0.00 C ATOM 0 H LEU A 28 -4.205 -0.368 -6.798 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.341 -0.432 -6.965 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.567 -1.810 -8.456 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.651 -0.510 -8.911 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.646 0.621 -10.005 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.223 -0.857 -10.631 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.115 -0.640 -8.868 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.463 -2.148 -9.615 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.811 -0.782 -12.025 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.577 -2.069 -11.064 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.404 -0.508 -11.281 1.00 0.00 H new ATOM 390 N ILE A 29 -2.944 2.322 -7.677 1.00 0.00 N ATOM 391 CA ILE A 29 -2.778 3.739 -7.975 1.00 0.00 C ATOM 392 C ILE A 29 -1.662 4.350 -7.135 1.00 0.00 C ATOM 393 O ILE A 29 -0.753 4.991 -7.664 1.00 0.00 O ATOM 394 CB ILE A 29 -4.081 4.522 -7.726 1.00 0.00 C ATOM 395 CG1 ILE A 29 -5.203 3.986 -8.618 1.00 0.00 C ATOM 396 CG2 ILE A 29 -3.862 6.007 -7.975 1.00 0.00 C ATOM 397 CD1 ILE A 29 -4.840 3.945 -10.086 1.00 0.00 C ATOM 0 H ILE A 29 -3.895 2.052 -7.425 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.516 3.812 -9.031 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.375 4.387 -6.685 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.469 2.981 -8.290 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.088 4.608 -8.488 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.792 6.547 -7.795 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.090 6.379 -7.301 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.547 6.160 -9.007 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.682 3.555 -10.658 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.603 4.952 -10.430 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.974 3.299 -10.229 1.00 0.00 H new ATOM 409 N CYS A 30 -1.736 4.147 -5.825 1.00 0.00 N ATOM 410 CA CYS A 30 -0.731 4.678 -4.910 1.00 0.00 C ATOM 411 C CYS A 30 0.668 4.236 -5.326 1.00 0.00 C ATOM 412 O CYS A 30 1.628 5.000 -5.222 1.00 0.00 O ATOM 413 CB CYS A 30 -1.020 4.220 -3.480 1.00 0.00 C ATOM 414 SG CYS A 30 -0.474 5.383 -2.208 1.00 0.00 S ATOM 0 H CYS A 30 -2.481 3.618 -5.372 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.776 5.766 -4.950 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.092 4.057 -3.372 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.533 3.259 -3.312 1.00 0.00 H new ATOM 0 HG CYS A 30 -0.764 4.909 -1.033 1.00 0.00 H new ATOM 420 N HIS A 31 0.778 2.997 -5.794 1.00 0.00 N ATOM 421 CA HIS A 31 2.061 2.452 -6.224 1.00 0.00 C ATOM 422 C HIS A 31 2.510 3.090 -7.535 1.00 0.00 C ATOM 423 O HIS A 31 3.659 3.509 -7.671 1.00 0.00 O ATOM 424 CB HIS A 31 1.965 0.935 -6.388 1.00 0.00 C ATOM 425 CG HIS A 31 3.048 0.356 -7.246 1.00 0.00 C ATOM 426 ND1 HIS A 31 4.202 -0.195 -6.731 1.00 0.00 N ATOM 427 CD2 HIS A 31 3.146 0.243 -8.591 1.00 0.00 C ATOM 428 CE1 HIS A 31 4.965 -0.621 -7.722 1.00 0.00 C ATOM 429 NE2 HIS A 31 4.346 -0.367 -8.862 1.00 0.00 N ATOM 0 H HIS A 31 -0.006 2.351 -5.885 1.00 0.00 H new ATOM 0 HA HIS A 31 2.801 2.681 -5.457 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.004 0.468 -5.404 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.997 0.685 -6.821 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.416 0.571 -9.316 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.930 -1.096 -7.618 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.702 -0.588 -9.792 1.00 0.00 H new ATOM 437 N ARG A 32 1.596 3.159 -8.497 1.00 0.00 N ATOM 438 CA ARG A 32 1.898 3.744 -9.798 1.00 0.00 C ATOM 439 C ARG A 32 2.298 5.210 -9.656 1.00 0.00 C ATOM 440 O ARG A 32 3.387 5.610 -10.067 1.00 0.00 O ATOM 441 CB ARG A 32 0.691 3.621 -10.730 1.00 0.00 C ATOM 442 CG ARG A 32 0.434 2.202 -11.209 1.00 0.00 C ATOM 443 CD ARG A 32 -0.699 2.153 -12.222 1.00 0.00 C ATOM 444 NE ARG A 32 -0.555 1.036 -13.151 1.00 0.00 N ATOM 445 CZ ARG A 32 0.360 0.992 -14.112 1.00 0.00 C ATOM 446 NH1 ARG A 32 1.209 1.999 -14.269 1.00 0.00 N ATOM 447 NH2 ARG A 32 0.429 -0.060 -14.918 1.00 0.00 N ATOM 0 H ARG A 32 0.640 2.817 -8.400 1.00 0.00 H new ATOM 0 HA ARG A 32 2.737 3.197 -10.228 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.196 3.987 -10.213 1.00 0.00 H new ATOM 0 HB3 ARG A 32 0.844 4.266 -11.596 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.342 1.798 -11.657 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.189 1.568 -10.357 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.651 2.068 -11.697 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.726 3.088 -12.781 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.193 0.246 -13.057 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.160 2.809 -13.651 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.911 1.963 -15.008 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.222 -0.837 -14.800 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.133 -0.092 -15.656 1.00 0.00 H new ATOM 461 N ARG A 33 1.408 6.006 -9.071 1.00 0.00 N ATOM 462 CA ARG A 33 1.667 7.427 -8.876 1.00 0.00 C ATOM 463 C ARG A 33 2.880 7.641 -7.975 1.00 0.00 C ATOM 464 O ARG A 33 3.639 8.592 -8.155 1.00 0.00 O ATOM 465 CB ARG A 33 0.441 8.112 -8.268 1.00 0.00 C ATOM 466 CG ARG A 33 0.393 8.041 -6.751 1.00 0.00 C ATOM 467 CD ARG A 33 1.092 9.232 -6.115 1.00 0.00 C ATOM 468 NE ARG A 33 0.559 10.502 -6.599 1.00 0.00 N ATOM 469 CZ ARG A 33 -0.542 11.069 -6.117 1.00 0.00 C ATOM 470 NH1 ARG A 33 -1.221 10.481 -5.142 1.00 0.00 N ATOM 471 NH2 ARG A 33 -0.964 12.226 -6.609 1.00 0.00 N ATOM 0 H ARG A 33 0.502 5.691 -8.724 1.00 0.00 H new ATOM 0 HA ARG A 33 1.877 7.869 -9.850 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.430 9.158 -8.575 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.460 7.652 -8.673 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.645 8.008 -6.420 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.865 7.118 -6.414 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.981 9.182 -5.032 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.160 9.182 -6.329 1.00 0.00 H new ATOM 0 HE ARG A 33 1.059 10.980 -7.348 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.899 9.592 -4.760 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.066 10.918 -4.773 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.443 12.682 -7.358 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.809 12.660 -6.238 1.00 0.00 H new ATOM 485 N SER A 34 3.055 6.749 -7.005 1.00 0.00 N ATOM 486 CA SER A 34 4.173 6.841 -6.074 1.00 0.00 C ATOM 487 C SER A 34 5.503 6.851 -6.821 1.00 0.00 C ATOM 488 O SER A 34 6.382 7.666 -6.538 1.00 0.00 O ATOM 489 CB SER A 34 4.138 5.675 -5.085 1.00 0.00 C ATOM 490 OG SER A 34 5.426 5.421 -4.550 1.00 0.00 O ATOM 0 H SER A 34 2.436 5.954 -6.844 1.00 0.00 H new ATOM 0 HA SER A 34 4.079 7.777 -5.523 1.00 0.00 H new ATOM 0 HB2 SER A 34 3.443 5.901 -4.276 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.766 4.781 -5.585 1.00 0.00 H new ATOM 0 HG SER A 34 5.377 4.672 -3.920 1.00 0.00 H new ATOM 496 N HIS A 35 5.644 5.938 -7.777 1.00 0.00 N ATOM 497 CA HIS A 35 6.867 5.841 -8.566 1.00 0.00 C ATOM 498 C HIS A 35 7.476 7.220 -8.797 1.00 0.00 C ATOM 499 O HIS A 35 8.687 7.405 -8.672 1.00 0.00 O ATOM 500 CB HIS A 35 6.580 5.166 -9.908 1.00 0.00 C ATOM 501 CG HIS A 35 6.709 3.674 -9.868 1.00 0.00 C ATOM 502 ND1 HIS A 35 7.809 3.028 -9.345 1.00 0.00 N ATOM 503 CD2 HIS A 35 5.867 2.701 -10.287 1.00 0.00 C ATOM 504 CE1 HIS A 35 7.639 1.721 -9.447 1.00 0.00 C ATOM 505 NE2 HIS A 35 6.468 1.497 -10.015 1.00 0.00 N ATOM 0 H HIS A 35 4.927 5.256 -8.024 1.00 0.00 H new ATOM 0 HA HIS A 35 7.583 5.237 -8.009 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.571 5.427 -10.228 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.265 5.562 -10.658 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.626 3.487 -8.942 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.902 2.845 -10.749 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.338 0.965 -9.121 1.00 0.00 H new