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 15 CYS SG : rot 84:sc= -1.03 USER MOD Set 1.2: A 18 CYS SG : rot -46:sc= 0.0443 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.58! K(o=-9.8!,f=-12) USER MOD Set 1.4: A 35 HIS :FLIP no HD1:sc= -5.2! C(o=-11!,f=-9.8!) USER MOD Set 2.1: A 24 THR OG1 : rot 33:sc= 0.33 USER MOD Set 2.2: A 27 SER OG : rot 106:sc= 0.247 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 -18:sc= 0.574 USER MOD Single : A 34 SER OG : rot 62:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 128 N PRO A 12 -6.186 -8.021 -13.292 1.00 0.00 N ATOM 129 CA PRO A 12 -6.425 -7.026 -14.341 1.00 0.00 C ATOM 130 C PRO A 12 -5.617 -5.751 -14.126 1.00 0.00 C ATOM 131 O PRO A 12 -5.482 -4.929 -15.034 1.00 0.00 O ATOM 132 CB PRO A 12 -7.924 -6.736 -14.221 1.00 0.00 C ATOM 133 CG PRO A 12 -8.260 -7.062 -12.807 1.00 0.00 C ATOM 134 CD PRO A 12 -7.358 -8.200 -12.418 1.00 0.00 C ATOM 0 HA PRO A 12 -6.125 -7.390 -15.324 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.145 -5.694 -14.450 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.502 -7.345 -14.916 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.101 -6.200 -12.160 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.308 -7.345 -12.710 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.084 -8.153 -11.364 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.837 -9.166 -12.580 1.00 0.00 H new ATOM 142 N TYR A 13 -5.082 -5.591 -12.921 1.00 0.00 N ATOM 143 CA TYR A 13 -4.289 -4.414 -12.587 1.00 0.00 C ATOM 144 C TYR A 13 -2.820 -4.782 -12.403 1.00 0.00 C ATOM 145 O TYR A 13 -2.466 -5.530 -11.492 1.00 0.00 O ATOM 146 CB TYR A 13 -4.825 -3.757 -11.314 1.00 0.00 C ATOM 147 CG TYR A 13 -6.327 -3.587 -11.307 1.00 0.00 C ATOM 148 CD1 TYR A 13 -6.962 -2.807 -12.266 1.00 0.00 C ATOM 149 CD2 TYR A 13 -7.112 -4.206 -10.342 1.00 0.00 C ATOM 150 CE1 TYR A 13 -8.335 -2.648 -12.262 1.00 0.00 C ATOM 151 CE2 TYR A 13 -8.485 -4.054 -10.331 1.00 0.00 C ATOM 152 CZ TYR A 13 -9.092 -3.273 -11.294 1.00 0.00 C ATOM 153 OH TYR A 13 -10.459 -3.119 -11.288 1.00 0.00 O ATOM 0 H TYR A 13 -5.183 -6.262 -12.159 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.367 -3.707 -13.413 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.532 -4.359 -10.454 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.357 -2.780 -11.194 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.373 -2.317 -13.027 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.640 -4.817 -9.587 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.813 -2.037 -13.014 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.080 -4.543 -9.574 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.842 -3.626 -10.542 1.00 0.00 H new ATOM 163 N GLU A 14 -1.970 -4.249 -13.275 1.00 0.00 N ATOM 164 CA GLU A 14 -0.538 -4.521 -13.209 1.00 0.00 C ATOM 165 C GLU A 14 0.269 -3.248 -13.449 1.00 0.00 C ATOM 166 O GLU A 14 -0.215 -2.300 -14.067 1.00 0.00 O ATOM 167 CB GLU A 14 -0.151 -5.585 -14.238 1.00 0.00 C ATOM 168 CG GLU A 14 -0.250 -7.006 -13.711 1.00 0.00 C ATOM 169 CD GLU A 14 -0.006 -8.046 -14.787 1.00 0.00 C ATOM 170 OE1 GLU A 14 1.080 -8.019 -15.403 1.00 0.00 O ATOM 171 OE2 GLU A 14 -0.901 -8.887 -15.013 1.00 0.00 O ATOM 0 H GLU A 14 -2.247 -3.627 -14.035 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.310 -4.892 -12.210 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.795 -5.485 -15.112 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.870 -5.401 -14.572 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.474 -7.143 -12.908 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.239 -7.161 -13.279 1.00 0.00 H new ATOM 178 N CYS A 15 1.502 -3.234 -12.954 1.00 0.00 N ATOM 179 CA CYS A 15 2.377 -2.079 -13.112 1.00 0.00 C ATOM 180 C CYS A 15 3.636 -2.453 -13.888 1.00 0.00 C ATOM 181 O CYS A 15 4.404 -3.319 -13.466 1.00 0.00 O ATOM 182 CB CYS A 15 2.758 -1.511 -11.743 1.00 0.00 C ATOM 183 SG CYS A 15 3.834 -0.043 -11.821 1.00 0.00 S ATOM 0 H CYS A 15 1.918 -4.010 -12.440 1.00 0.00 H new ATOM 0 HA CYS A 15 1.836 -1.319 -13.676 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.847 -1.253 -11.202 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.261 -2.287 -11.167 1.00 0.00 H new ATOM 0 HG CYS A 15 3.106 1.021 -11.989 1.00 0.00 H new ATOM 188 N ILE A 16 3.841 -1.795 -15.024 1.00 0.00 N ATOM 189 CA ILE A 16 5.008 -2.058 -15.858 1.00 0.00 C ATOM 190 C ILE A 16 6.257 -1.404 -15.278 1.00 0.00 C ATOM 191 O ILE A 16 7.359 -1.937 -15.395 1.00 0.00 O ATOM 192 CB ILE A 16 4.796 -1.549 -17.297 1.00 0.00 C ATOM 193 CG1 ILE A 16 3.541 -2.178 -17.904 1.00 0.00 C ATOM 194 CG2 ILE A 16 6.016 -1.858 -18.152 1.00 0.00 C ATOM 195 CD1 ILE A 16 2.277 -1.394 -17.625 1.00 0.00 C ATOM 0 H ILE A 16 3.215 -1.077 -15.388 1.00 0.00 H new ATOM 0 HA ILE A 16 5.144 -3.139 -15.879 1.00 0.00 H new ATOM 0 HB ILE A 16 4.660 -0.468 -17.268 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.674 -2.266 -18.982 1.00 0.00 H new ATOM 0 HG13 ILE A 16 3.426 -3.189 -17.513 1.00 0.00 H new ATOM 0 HG21 ILE A 16 5.852 -1.493 -19.166 1.00 0.00 H new ATOM 0 HG22 ILE A 16 6.892 -1.368 -17.727 1.00 0.00 H new ATOM 0 HG23 ILE A 16 6.180 -2.935 -18.177 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.427 -1.898 -18.085 1.00 0.00 H new ATOM 0 HD12 ILE A 16 2.120 -1.328 -16.548 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.372 -0.391 -18.040 1.00 0.00 H new ATOM 207 N GLU A 17 6.075 -0.245 -14.651 1.00 0.00 N ATOM 208 CA GLU A 17 7.189 0.481 -14.052 1.00 0.00 C ATOM 209 C GLU A 17 8.121 -0.471 -13.307 1.00 0.00 C ATOM 210 O GLU A 17 9.342 -0.323 -13.351 1.00 0.00 O ATOM 211 CB GLU A 17 6.669 1.556 -13.095 1.00 0.00 C ATOM 212 CG GLU A 17 5.736 2.558 -13.755 1.00 0.00 C ATOM 213 CD GLU A 17 5.018 3.436 -12.749 1.00 0.00 C ATOM 214 OE1 GLU A 17 4.049 2.955 -12.125 1.00 0.00 O ATOM 215 OE2 GLU A 17 5.426 4.606 -12.585 1.00 0.00 O ATOM 0 H GLU A 17 5.168 0.210 -14.545 1.00 0.00 H new ATOM 0 HA GLU A 17 7.752 0.959 -14.854 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.145 1.073 -12.270 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.517 2.090 -12.666 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.308 3.187 -14.437 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.000 2.023 -14.355 1.00 0.00 H new ATOM 222 N CYS A 18 7.535 -1.447 -12.622 1.00 0.00 N ATOM 223 CA CYS A 18 8.311 -2.423 -11.866 1.00 0.00 C ATOM 224 C CYS A 18 7.893 -3.846 -12.225 1.00 0.00 C ATOM 225 O CYS A 18 8.730 -4.739 -12.345 1.00 0.00 O ATOM 226 CB CYS A 18 8.136 -2.192 -10.364 1.00 0.00 C ATOM 227 SG CYS A 18 6.399 -2.130 -9.819 1.00 0.00 S ATOM 0 H CYS A 18 6.525 -1.583 -12.575 1.00 0.00 H new ATOM 0 HA CYS A 18 9.362 -2.295 -12.126 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.647 -2.988 -9.823 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.625 -1.257 -10.092 1.00 0.00 H new ATOM 0 HG CYS A 18 5.717 -1.376 -10.629 1.00 0.00 H new ATOM 232 N GLY A 19 6.590 -4.049 -12.395 1.00 0.00 N ATOM 233 CA GLY A 19 6.082 -5.365 -12.738 1.00 0.00 C ATOM 234 C GLY A 19 5.320 -6.008 -11.597 1.00 0.00 C ATOM 235 O GLY A 19 5.379 -7.223 -11.407 1.00 0.00 O ATOM 0 H GLY A 19 5.877 -3.326 -12.301 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.429 -5.284 -13.607 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.914 -6.009 -13.024 1.00 0.00 H new ATOM 239 N LYS A 20 4.602 -5.192 -10.833 1.00 0.00 N ATOM 240 CA LYS A 20 3.824 -5.687 -9.703 1.00 0.00 C ATOM 241 C LYS A 20 2.336 -5.719 -10.040 1.00 0.00 C ATOM 242 O LYS A 20 1.856 -4.926 -10.849 1.00 0.00 O ATOM 243 CB LYS A 20 4.060 -4.810 -8.472 1.00 0.00 C ATOM 244 CG LYS A 20 5.221 -5.274 -7.609 1.00 0.00 C ATOM 245 CD LYS A 20 4.766 -6.259 -6.545 1.00 0.00 C ATOM 246 CE LYS A 20 4.726 -7.681 -7.083 1.00 0.00 C ATOM 247 NZ LYS A 20 4.494 -8.677 -6.001 1.00 0.00 N ATOM 0 H LYS A 20 4.543 -4.184 -10.976 1.00 0.00 H new ATOM 0 HA LYS A 20 4.152 -6.704 -9.485 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.245 -3.786 -8.796 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.153 -4.794 -7.868 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.979 -5.741 -8.238 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.688 -4.412 -7.132 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.441 -6.211 -5.691 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.776 -5.977 -6.186 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.936 -7.765 -7.829 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.666 -7.905 -7.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.473 -9.634 -6.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.261 -8.615 -5.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.585 -8.479 -5.536 1.00 0.00 H new ATOM 261 N ALA A 21 1.612 -6.640 -9.413 1.00 0.00 N ATOM 262 CA ALA A 21 0.179 -6.773 -9.643 1.00 0.00 C ATOM 263 C ALA A 21 -0.616 -6.353 -8.411 1.00 0.00 C ATOM 264 O ALA A 21 -0.114 -6.405 -7.288 1.00 0.00 O ATOM 265 CB ALA A 21 -0.163 -8.203 -10.032 1.00 0.00 C ATOM 0 H ALA A 21 1.995 -7.305 -8.741 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.095 -6.110 -10.464 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.237 -8.287 -10.201 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.370 -8.469 -10.945 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.132 -8.879 -9.230 1.00 0.00 H new ATOM 271 N PHE A 22 -1.860 -5.937 -8.629 1.00 0.00 N ATOM 272 CA PHE A 22 -2.724 -5.507 -7.536 1.00 0.00 C ATOM 273 C PHE A 22 -4.155 -5.991 -7.751 1.00 0.00 C ATOM 274 O PHE A 22 -4.708 -5.863 -8.844 1.00 0.00 O ATOM 275 CB PHE A 22 -2.703 -3.982 -7.411 1.00 0.00 C ATOM 276 CG PHE A 22 -1.333 -3.419 -7.162 1.00 0.00 C ATOM 277 CD1 PHE A 22 -0.414 -3.317 -8.194 1.00 0.00 C ATOM 278 CD2 PHE A 22 -0.964 -2.993 -5.897 1.00 0.00 C ATOM 279 CE1 PHE A 22 0.848 -2.800 -7.968 1.00 0.00 C ATOM 280 CE2 PHE A 22 0.296 -2.475 -5.664 1.00 0.00 C ATOM 281 CZ PHE A 22 1.203 -2.378 -6.701 1.00 0.00 C ATOM 0 H PHE A 22 -2.291 -5.889 -9.552 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.346 -5.946 -6.613 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.106 -3.545 -8.325 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.363 -3.683 -6.597 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.687 -3.645 -9.186 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.669 -3.066 -5.083 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.556 -2.726 -8.781 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.571 -2.147 -4.673 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.188 -1.973 -6.522 1.00 0.00 H new ATOM 291 N LYS A 23 -4.748 -6.549 -6.701 1.00 0.00 N ATOM 292 CA LYS A 23 -6.115 -7.053 -6.773 1.00 0.00 C ATOM 293 C LYS A 23 -7.111 -5.906 -6.914 1.00 0.00 C ATOM 294 O LYS A 23 -8.225 -6.094 -7.403 1.00 0.00 O ATOM 295 CB LYS A 23 -6.442 -7.876 -5.525 1.00 0.00 C ATOM 296 CG LYS A 23 -6.213 -7.126 -4.224 1.00 0.00 C ATOM 297 CD LYS A 23 -6.882 -7.825 -3.052 1.00 0.00 C ATOM 298 CE LYS A 23 -6.653 -7.072 -1.750 1.00 0.00 C ATOM 299 NZ LYS A 23 -7.687 -7.402 -0.730 1.00 0.00 N ATOM 0 H LYS A 23 -4.304 -6.664 -5.790 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.195 -7.691 -7.653 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.483 -8.194 -5.573 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.832 -8.779 -5.526 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.143 -7.041 -4.035 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -6.602 -6.112 -4.314 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.952 -7.911 -3.241 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.492 -8.839 -2.961 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.665 -7.316 -1.358 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.663 -5.999 -1.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.496 -6.869 0.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.627 -7.146 -1.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.660 -8.421 -0.526 1.00 0.00 H new ATOM 313 N THR A 24 -6.702 -4.717 -6.484 1.00 0.00 N ATOM 314 CA THR A 24 -7.558 -3.540 -6.563 1.00 0.00 C ATOM 315 C THR A 24 -6.812 -2.357 -7.170 1.00 0.00 C ATOM 316 O THR A 24 -5.700 -2.031 -6.754 1.00 0.00 O ATOM 317 CB THR A 24 -8.091 -3.138 -5.175 1.00 0.00 C ATOM 318 OG1 THR A 24 -6.998 -2.904 -4.279 1.00 0.00 O ATOM 319 CG2 THR A 24 -8.994 -4.223 -4.608 1.00 0.00 C ATOM 0 H THR A 24 -5.783 -4.543 -6.077 1.00 0.00 H new ATOM 0 HA THR A 24 -8.399 -3.804 -7.204 1.00 0.00 H new ATOM 0 HB THR A 24 -8.673 -2.223 -5.284 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.239 -2.537 -4.778 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.359 -3.917 -3.627 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.840 -4.379 -5.277 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.431 -5.152 -4.512 1.00 0.00 H new ATOM 327 N LYS A 25 -7.431 -1.716 -8.156 1.00 0.00 N ATOM 328 CA LYS A 25 -6.827 -0.567 -8.820 1.00 0.00 C ATOM 329 C LYS A 25 -6.523 0.543 -7.818 1.00 0.00 C ATOM 330 O LYS A 25 -5.424 1.097 -7.805 1.00 0.00 O ATOM 331 CB LYS A 25 -7.755 -0.039 -9.916 1.00 0.00 C ATOM 332 CG LYS A 25 -7.074 0.915 -10.882 1.00 0.00 C ATOM 333 CD LYS A 25 -8.063 1.502 -11.875 1.00 0.00 C ATOM 334 CE LYS A 25 -7.523 2.772 -12.515 1.00 0.00 C ATOM 335 NZ LYS A 25 -6.404 2.487 -13.455 1.00 0.00 N ATOM 0 H LYS A 25 -8.351 -1.973 -8.513 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.890 -0.892 -9.272 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.159 -0.882 -10.476 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.600 0.469 -9.451 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.596 1.720 -10.324 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.286 0.388 -11.420 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.282 0.767 -12.650 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.003 1.720 -11.368 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.326 3.279 -13.050 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.179 3.453 -11.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.064 3.378 -13.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.627 2.026 -12.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.739 1.858 -14.212 1.00 0.00 H new ATOM 349 N SER A 26 -7.504 0.862 -6.979 1.00 0.00 N ATOM 350 CA SER A 26 -7.343 1.907 -5.976 1.00 0.00 C ATOM 351 C SER A 26 -5.957 1.839 -5.339 1.00 0.00 C ATOM 352 O SER A 26 -5.343 2.867 -5.053 1.00 0.00 O ATOM 353 CB SER A 26 -8.419 1.778 -4.896 1.00 0.00 C ATOM 354 OG SER A 26 -8.235 2.742 -3.875 1.00 0.00 O ATOM 0 H SER A 26 -8.419 0.411 -6.975 1.00 0.00 H new ATOM 0 HA SER A 26 -7.450 2.872 -6.472 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.405 1.902 -5.344 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.388 0.777 -4.465 1.00 0.00 H new ATOM 0 HG SER A 26 -8.936 2.639 -3.198 1.00 0.00 H new ATOM 360 N SER A 27 -5.472 0.621 -5.121 1.00 0.00 N ATOM 361 CA SER A 27 -4.161 0.418 -4.515 1.00 0.00 C ATOM 362 C SER A 27 -3.051 0.631 -5.539 1.00 0.00 C ATOM 363 O SER A 27 -2.046 1.285 -5.256 1.00 0.00 O ATOM 364 CB SER A 27 -4.062 -0.990 -3.925 1.00 0.00 C ATOM 365 OG SER A 27 -4.944 -1.145 -2.826 1.00 0.00 O ATOM 0 H SER A 27 -5.967 -0.240 -5.355 1.00 0.00 H new ATOM 0 HA SER A 27 -4.040 1.149 -3.716 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.299 -1.727 -4.692 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.038 -1.182 -3.604 1.00 0.00 H new ATOM 0 HG SER A 27 -5.706 -1.701 -3.094 1.00 0.00 H new ATOM 371 N LEU A 28 -3.238 0.075 -6.731 1.00 0.00 N ATOM 372 CA LEU A 28 -2.253 0.204 -7.799 1.00 0.00 C ATOM 373 C LEU A 28 -1.989 1.671 -8.123 1.00 0.00 C ATOM 374 O LEU A 28 -0.884 2.039 -8.521 1.00 0.00 O ATOM 375 CB LEU A 28 -2.733 -0.529 -9.053 1.00 0.00 C ATOM 376 CG LEU A 28 -2.092 -0.093 -10.371 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.711 -0.711 -10.523 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.980 -0.473 -11.547 1.00 0.00 C ATOM 0 H LEU A 28 -4.063 -0.470 -6.982 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.321 -0.246 -7.457 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.551 -1.595 -8.919 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.812 -0.398 -9.136 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.983 0.991 -10.359 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.270 -0.389 -11.467 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.076 -0.390 -9.698 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.796 -1.798 -10.514 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.508 -0.155 -12.477 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.121 -1.554 -11.562 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.948 0.017 -11.445 1.00 0.00 H new ATOM 390 N ILE A 29 -3.010 2.503 -7.947 1.00 0.00 N ATOM 391 CA ILE A 29 -2.887 3.930 -8.217 1.00 0.00 C ATOM 392 C ILE A 29 -1.909 4.590 -7.251 1.00 0.00 C ATOM 393 O ILE A 29 -1.006 5.318 -7.666 1.00 0.00 O ATOM 394 CB ILE A 29 -4.249 4.642 -8.117 1.00 0.00 C ATOM 395 CG1 ILE A 29 -5.248 4.018 -9.094 1.00 0.00 C ATOM 396 CG2 ILE A 29 -4.090 6.130 -8.391 1.00 0.00 C ATOM 397 CD1 ILE A 29 -6.691 4.316 -8.756 1.00 0.00 C ATOM 0 H ILE A 29 -3.931 2.213 -7.619 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.510 4.027 -9.235 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.634 4.518 -7.105 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.036 4.382 -10.099 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.103 2.938 -9.109 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.061 6.619 -8.317 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.408 6.564 -7.660 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.687 6.274 -9.393 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.342 3.842 -9.491 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.920 3.927 -7.764 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -6.853 5.394 -8.769 1.00 0.00 H new ATOM 409 N CYS A 30 -2.094 4.330 -5.961 1.00 0.00 N ATOM 410 CA CYS A 30 -1.227 4.898 -4.935 1.00 0.00 C ATOM 411 C CYS A 30 0.203 4.388 -5.087 1.00 0.00 C ATOM 412 O CYS A 30 1.143 4.976 -4.552 1.00 0.00 O ATOM 413 CB CYS A 30 -1.758 4.554 -3.542 1.00 0.00 C ATOM 414 SG CYS A 30 -0.625 4.972 -2.197 1.00 0.00 S ATOM 0 H CYS A 30 -2.836 3.730 -5.601 1.00 0.00 H new ATOM 0 HA CYS A 30 -1.222 5.981 -5.058 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.701 5.078 -3.385 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.976 3.487 -3.501 1.00 0.00 H new ATOM 0 HG CYS A 30 0.573 5.136 -2.674 1.00 0.00 H new ATOM 420 N HIS A 31 0.359 3.290 -5.820 1.00 0.00 N ATOM 421 CA HIS A 31 1.674 2.700 -6.042 1.00 0.00 C ATOM 422 C HIS A 31 2.284 3.208 -7.346 1.00 0.00 C ATOM 423 O HIS A 31 3.267 3.948 -7.335 1.00 0.00 O ATOM 424 CB HIS A 31 1.574 1.175 -6.072 1.00 0.00 C ATOM 425 CG HIS A 31 2.646 0.520 -6.888 1.00 0.00 C ATOM 426 ND1 HIS A 31 3.786 -0.024 -6.336 1.00 0.00 N ATOM 427 CD2 HIS A 31 2.745 0.322 -8.224 1.00 0.00 C ATOM 428 CE1 HIS A 31 4.541 -0.527 -7.296 1.00 0.00 C ATOM 429 NE2 HIS A 31 3.932 -0.330 -8.451 1.00 0.00 N ATOM 0 H HIS A 31 -0.409 2.791 -6.270 1.00 0.00 H new ATOM 0 HA HIS A 31 2.322 2.997 -5.218 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.623 0.796 -5.051 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.600 0.891 -6.471 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.025 0.621 -8.971 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.494 -1.016 -7.160 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.286 -0.616 -9.364 1.00 0.00 H new ATOM 437 N ARG A 32 1.694 2.803 -8.466 1.00 0.00 N ATOM 438 CA ARG A 32 2.181 3.215 -9.777 1.00 0.00 C ATOM 439 C ARG A 32 2.546 4.697 -9.781 1.00 0.00 C ATOM 440 O ARG A 32 3.378 5.139 -10.572 1.00 0.00 O ATOM 441 CB ARG A 32 1.124 2.937 -10.848 1.00 0.00 C ATOM 442 CG ARG A 32 -0.045 3.907 -10.816 1.00 0.00 C ATOM 443 CD ARG A 32 -0.929 3.754 -12.044 1.00 0.00 C ATOM 444 NE ARG A 32 -0.488 4.606 -13.145 1.00 0.00 N ATOM 445 CZ ARG A 32 -1.232 4.870 -14.214 1.00 0.00 C ATOM 446 NH1 ARG A 32 -2.447 4.351 -14.324 1.00 0.00 N ATOM 447 NH2 ARG A 32 -0.760 5.655 -15.174 1.00 0.00 N ATOM 0 H ARG A 32 0.879 2.191 -8.492 1.00 0.00 H new ATOM 0 HA ARG A 32 3.077 2.637 -10.001 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.594 2.980 -11.830 1.00 0.00 H new ATOM 0 HB3 ARG A 32 0.747 1.922 -10.720 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.637 3.736 -9.917 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.330 4.929 -10.761 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.924 2.713 -12.367 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.958 4.002 -11.783 1.00 0.00 H new ATOM 0 HE ARG A 32 0.442 5.021 -13.091 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.812 3.748 -13.587 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -3.016 4.555 -15.145 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.174 6.056 -15.092 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -1.331 5.857 -15.994 1.00 0.00 H new ATOM 461 N ARG A 33 1.917 5.458 -8.891 1.00 0.00 N ATOM 462 CA ARG A 33 2.174 6.890 -8.793 1.00 0.00 C ATOM 463 C ARG A 33 3.383 7.165 -7.904 1.00 0.00 C ATOM 464 O ARG A 33 4.196 8.041 -8.199 1.00 0.00 O ATOM 465 CB ARG A 33 0.945 7.613 -8.240 1.00 0.00 C ATOM 466 CG ARG A 33 0.861 7.599 -6.722 1.00 0.00 C ATOM 467 CD ARG A 33 -0.223 8.537 -6.215 1.00 0.00 C ATOM 468 NE ARG A 33 0.287 9.884 -5.974 1.00 0.00 N ATOM 469 CZ ARG A 33 0.943 10.235 -4.874 1.00 0.00 C ATOM 470 NH1 ARG A 33 1.167 9.344 -3.918 1.00 0.00 N ATOM 471 NH2 ARG A 33 1.376 11.481 -4.728 1.00 0.00 N ATOM 0 H ARG A 33 1.226 5.107 -8.228 1.00 0.00 H new ATOM 0 HA ARG A 33 2.388 7.265 -9.794 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.956 8.647 -8.585 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.047 7.150 -8.649 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.657 6.585 -6.377 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.823 7.891 -6.301 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.033 8.581 -6.943 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.644 8.139 -5.292 1.00 0.00 H new ATOM 0 HE ARG A 33 0.131 10.594 -6.690 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.835 8.386 -4.026 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.671 9.617 -3.074 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.205 12.170 -5.461 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.880 11.750 -3.883 1.00 0.00 H new ATOM 485 N SER A 34 3.493 6.413 -6.814 1.00 0.00 N ATOM 486 CA SER A 34 4.600 6.579 -5.879 1.00 0.00 C ATOM 487 C SER A 34 5.938 6.554 -6.612 1.00 0.00 C ATOM 488 O SER A 34 6.918 7.145 -6.158 1.00 0.00 O ATOM 489 CB SER A 34 4.567 5.479 -4.816 1.00 0.00 C ATOM 490 OG SER A 34 3.451 5.634 -3.956 1.00 0.00 O ATOM 0 H SER A 34 2.829 5.683 -6.556 1.00 0.00 H new ATOM 0 HA SER A 34 4.490 7.548 -5.392 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.525 4.503 -5.299 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.487 5.506 -4.232 1.00 0.00 H new ATOM 0 HG SER A 34 2.624 5.553 -4.475 1.00 0.00 H new ATOM 496 N HIS A 35 5.971 5.864 -7.748 1.00 0.00 N ATOM 497 CA HIS A 35 7.188 5.761 -8.545 1.00 0.00 C ATOM 498 C HIS A 35 7.872 7.119 -8.669 1.00 0.00 C ATOM 499 O HIS A 35 9.094 7.224 -8.561 1.00 0.00 O ATOM 500 CB HIS A 35 6.868 5.209 -9.934 1.00 0.00 C ATOM 501 CG HIS A 35 6.864 3.713 -9.997 1.00 0.00 C ATOM 502 ND1 HIS A 35 5.898 2.816 -9.689 1.00 0.00 N flip ATOM 503 CD2 HIS A 35 7.950 2.975 -10.418 1.00 0.00 C flip ATOM 504 CE1 HIS A 35 6.412 1.565 -9.927 1.00 0.00 C flip ATOM 505 NE2 HIS A 35 7.652 1.689 -10.367 1.00 0.00 N flip ATOM 0 H HIS A 35 5.169 5.368 -8.137 1.00 0.00 H new ATOM 0 HA HIS A 35 7.868 5.076 -8.038 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.892 5.580 -10.248 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.599 5.593 -10.646 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.896 3.384 -10.739 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.888 0.632 -9.779 1.00 0.00 H new ATOM 0 HE2 HIS A 35 8.273 0.922 -10.624 1.00 0.00 H new