USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=8 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 -137:sc= -0.334 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.237 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.115 K(o=-0.56,f=-5.7) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.104 K(o=-0.56,f=-6.2!) 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 24 THR OG1 : rot 180:sc= 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 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 CYS SG : rot -24:sc= 0.118 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 128 N PRO A 12 -6.323 -8.329 -12.153 1.00 0.00 N ATOM 129 CA PRO A 12 -6.334 -7.796 -13.518 1.00 0.00 C ATOM 130 C PRO A 12 -5.558 -6.488 -13.636 1.00 0.00 C ATOM 131 O PRO A 12 -5.436 -5.923 -14.723 1.00 0.00 O ATOM 132 CB PRO A 12 -7.821 -7.562 -13.796 1.00 0.00 C ATOM 133 CG PRO A 12 -8.432 -7.371 -12.450 1.00 0.00 C ATOM 134 CD PRO A 12 -7.645 -8.242 -11.511 1.00 0.00 C ATOM 0 HA PRO A 12 -5.856 -8.475 -14.224 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.973 -6.687 -14.428 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.265 -8.411 -14.316 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.385 -6.326 -12.145 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.485 -7.654 -12.455 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.580 -7.803 -10.515 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.102 -9.225 -11.397 1.00 0.00 H new ATOM 142 N TYR A 13 -5.035 -6.013 -12.511 1.00 0.00 N ATOM 143 CA TYR A 13 -4.273 -4.770 -12.488 1.00 0.00 C ATOM 144 C TYR A 13 -2.809 -5.035 -12.149 1.00 0.00 C ATOM 145 O TYR A 13 -2.489 -5.502 -11.057 1.00 0.00 O ATOM 146 CB TYR A 13 -4.874 -3.797 -11.473 1.00 0.00 C ATOM 147 CG TYR A 13 -6.366 -3.605 -11.628 1.00 0.00 C ATOM 148 CD1 TYR A 13 -7.265 -4.426 -10.958 1.00 0.00 C ATOM 149 CD2 TYR A 13 -6.876 -2.604 -12.445 1.00 0.00 C ATOM 150 CE1 TYR A 13 -8.629 -4.255 -11.098 1.00 0.00 C ATOM 151 CE2 TYR A 13 -8.239 -2.425 -12.589 1.00 0.00 C ATOM 152 CZ TYR A 13 -9.111 -3.253 -11.914 1.00 0.00 C ATOM 153 OH TYR A 13 -10.468 -3.078 -12.056 1.00 0.00 O ATOM 0 H TYR A 13 -5.125 -6.470 -11.603 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.323 -4.325 -13.482 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.666 -4.160 -10.467 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.380 -2.831 -11.572 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.891 -5.211 -10.317 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.196 -1.955 -12.977 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.314 -4.903 -10.571 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.619 -1.641 -13.227 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.639 -2.329 -12.664 1.00 0.00 H new ATOM 163 N GLU A 14 -1.925 -4.733 -13.096 1.00 0.00 N ATOM 164 CA GLU A 14 -0.495 -4.939 -12.898 1.00 0.00 C ATOM 165 C GLU A 14 0.292 -3.688 -13.279 1.00 0.00 C ATOM 166 O GLU A 14 -0.044 -2.998 -14.242 1.00 0.00 O ATOM 167 CB GLU A 14 -0.010 -6.131 -13.725 1.00 0.00 C ATOM 168 CG GLU A 14 -0.671 -7.446 -13.343 1.00 0.00 C ATOM 169 CD GLU A 14 -1.970 -7.683 -14.086 1.00 0.00 C ATOM 170 OE1 GLU A 14 -2.542 -6.703 -14.608 1.00 0.00 O ATOM 171 OE2 GLU A 14 -2.416 -8.848 -14.146 1.00 0.00 O ATOM 0 H GLU A 14 -2.174 -4.346 -14.006 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.326 -5.146 -11.841 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.199 -5.932 -14.780 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.069 -6.229 -13.608 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.016 -8.267 -13.549 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.864 -7.453 -12.270 1.00 0.00 H new ATOM 178 N CYS A 15 1.341 -3.402 -12.516 1.00 0.00 N ATOM 179 CA CYS A 15 2.177 -2.235 -12.770 1.00 0.00 C ATOM 180 C CYS A 15 3.150 -2.502 -13.915 1.00 0.00 C ATOM 181 O CYS A 15 3.517 -3.648 -14.176 1.00 0.00 O ATOM 182 CB CYS A 15 2.951 -1.850 -11.508 1.00 0.00 C ATOM 183 SG CYS A 15 4.262 -0.617 -11.786 1.00 0.00 S ATOM 0 H CYS A 15 1.633 -3.963 -11.716 1.00 0.00 H new ATOM 0 HA CYS A 15 1.526 -1.408 -13.054 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.250 -1.459 -10.770 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.397 -2.748 -11.080 1.00 0.00 H new ATOM 0 HG CYS A 15 5.326 -0.957 -11.121 1.00 0.00 H new ATOM 188 N ILE A 16 3.564 -1.437 -14.593 1.00 0.00 N ATOM 189 CA ILE A 16 4.495 -1.556 -15.708 1.00 0.00 C ATOM 190 C ILE A 16 5.843 -0.927 -15.369 1.00 0.00 C ATOM 191 O ILE A 16 6.892 -1.434 -15.765 1.00 0.00 O ATOM 192 CB ILE A 16 3.938 -0.892 -16.981 1.00 0.00 C ATOM 193 CG1 ILE A 16 4.783 -1.278 -18.196 1.00 0.00 C ATOM 194 CG2 ILE A 16 3.897 0.619 -16.815 1.00 0.00 C ATOM 195 CD1 ILE A 16 4.149 -0.904 -19.517 1.00 0.00 C ATOM 0 H ILE A 16 3.269 -0.482 -14.390 1.00 0.00 H new ATOM 0 HA ILE A 16 4.630 -2.622 -15.893 1.00 0.00 H new ATOM 0 HB ILE A 16 2.920 -1.248 -17.143 1.00 0.00 H new ATOM 0 HG12 ILE A 16 5.757 -0.794 -18.120 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.960 -2.353 -18.179 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.501 1.074 -17.723 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.256 0.875 -15.971 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.905 0.992 -16.632 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.804 -1.208 -20.334 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.188 -1.409 -19.615 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.998 0.175 -19.555 1.00 0.00 H new ATOM 207 N GLU A 17 5.805 0.178 -14.632 1.00 0.00 N ATOM 208 CA GLU A 17 7.023 0.876 -14.238 1.00 0.00 C ATOM 209 C GLU A 17 8.063 -0.105 -13.704 1.00 0.00 C ATOM 210 O GLU A 17 9.234 -0.053 -14.081 1.00 0.00 O ATOM 211 CB GLU A 17 6.712 1.934 -13.178 1.00 0.00 C ATOM 212 CG GLU A 17 6.114 3.209 -13.748 1.00 0.00 C ATOM 213 CD GLU A 17 4.656 3.050 -14.130 1.00 0.00 C ATOM 214 OE1 GLU A 17 3.880 2.528 -13.302 1.00 0.00 O ATOM 215 OE2 GLU A 17 4.290 3.446 -15.256 1.00 0.00 O ATOM 0 H GLU A 17 4.944 0.609 -14.296 1.00 0.00 H new ATOM 0 HA GLU A 17 7.431 1.367 -15.121 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.020 1.513 -12.448 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.629 2.180 -12.643 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.208 4.009 -13.014 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.685 3.513 -14.626 1.00 0.00 H new ATOM 222 N CYS A 18 7.626 -0.999 -12.822 1.00 0.00 N ATOM 223 CA CYS A 18 8.517 -1.991 -12.234 1.00 0.00 C ATOM 224 C CYS A 18 7.996 -3.404 -12.480 1.00 0.00 C ATOM 225 O CYS A 18 8.768 -4.326 -12.740 1.00 0.00 O ATOM 226 CB CYS A 18 8.667 -1.746 -10.731 1.00 0.00 C ATOM 227 SG CYS A 18 7.170 -2.119 -9.764 1.00 0.00 S ATOM 0 H CYS A 18 6.660 -1.056 -12.499 1.00 0.00 H new ATOM 0 HA CYS A 18 9.493 -1.894 -12.710 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.490 -2.354 -10.355 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.941 -0.703 -10.569 1.00 0.00 H new ATOM 0 HG CYS A 18 7.396 -1.882 -8.506 1.00 0.00 H new ATOM 232 N GLY A 19 6.679 -3.566 -12.395 1.00 0.00 N ATOM 233 CA GLY A 19 6.076 -4.868 -12.611 1.00 0.00 C ATOM 234 C GLY A 19 5.534 -5.476 -11.332 1.00 0.00 C ATOM 235 O GLY A 19 6.263 -6.139 -10.593 1.00 0.00 O ATOM 0 H GLY A 19 6.019 -2.819 -12.180 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.268 -4.775 -13.336 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.817 -5.541 -13.044 1.00 0.00 H new ATOM 239 N LYS A 20 4.252 -5.249 -11.067 1.00 0.00 N ATOM 240 CA LYS A 20 3.612 -5.778 -9.869 1.00 0.00 C ATOM 241 C LYS A 20 2.175 -6.196 -10.159 1.00 0.00 C ATOM 242 O LYS A 20 1.725 -6.152 -11.303 1.00 0.00 O ATOM 243 CB LYS A 20 3.635 -4.733 -8.750 1.00 0.00 C ATOM 244 CG LYS A 20 4.999 -4.562 -8.105 1.00 0.00 C ATOM 245 CD LYS A 20 5.193 -5.526 -6.946 1.00 0.00 C ATOM 246 CE LYS A 20 4.400 -5.092 -5.723 1.00 0.00 C ATOM 247 NZ LYS A 20 5.059 -5.517 -4.456 1.00 0.00 N ATOM 0 H LYS A 20 3.635 -4.701 -11.667 1.00 0.00 H new ATOM 0 HA LYS A 20 4.169 -6.658 -9.548 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.310 -3.774 -9.153 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.913 -5.017 -7.984 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.778 -4.726 -8.850 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.108 -3.537 -7.749 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.882 -6.526 -7.247 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.252 -5.584 -6.693 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.288 -4.008 -5.728 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.397 -5.516 -5.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.488 -5.203 -3.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.143 -6.553 -4.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.006 -5.092 -4.398 1.00 0.00 H new ATOM 261 N ALA A 21 1.459 -6.600 -9.115 1.00 0.00 N ATOM 262 CA ALA A 21 0.071 -7.023 -9.258 1.00 0.00 C ATOM 263 C ALA A 21 -0.765 -6.576 -8.063 1.00 0.00 C ATOM 264 O ALA A 21 -0.369 -6.760 -6.912 1.00 0.00 O ATOM 265 CB ALA A 21 -0.006 -8.534 -9.423 1.00 0.00 C ATOM 0 H ALA A 21 1.817 -6.643 -8.161 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.337 -6.550 -10.151 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.048 -8.836 -9.529 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.550 -8.832 -10.312 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.425 -9.018 -8.547 1.00 0.00 H new ATOM 271 N PHE A 22 -1.923 -5.988 -8.344 1.00 0.00 N ATOM 272 CA PHE A 22 -2.814 -5.513 -7.292 1.00 0.00 C ATOM 273 C PHE A 22 -4.251 -5.956 -7.555 1.00 0.00 C ATOM 274 O PHE A 22 -4.645 -6.176 -8.701 1.00 0.00 O ATOM 275 CB PHE A 22 -2.749 -3.988 -7.189 1.00 0.00 C ATOM 276 CG PHE A 22 -1.362 -3.462 -6.952 1.00 0.00 C ATOM 277 CD1 PHE A 22 -0.489 -3.271 -8.011 1.00 0.00 C ATOM 278 CD2 PHE A 22 -0.932 -3.157 -5.671 1.00 0.00 C ATOM 279 CE1 PHE A 22 0.787 -2.788 -7.796 1.00 0.00 C ATOM 280 CE2 PHE A 22 0.344 -2.673 -5.449 1.00 0.00 C ATOM 281 CZ PHE A 22 1.204 -2.487 -6.514 1.00 0.00 C ATOM 0 H PHE A 22 -2.266 -5.829 -9.291 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.485 -5.948 -6.348 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.142 -3.553 -8.108 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.398 -3.659 -6.377 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.810 -3.502 -9.016 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.602 -3.299 -4.836 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.458 -2.646 -8.630 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.668 -2.441 -4.445 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.201 -2.107 -6.345 1.00 0.00 H new ATOM 291 N LYS A 23 -5.029 -6.084 -6.486 1.00 0.00 N ATOM 292 CA LYS A 23 -6.422 -6.499 -6.599 1.00 0.00 C ATOM 293 C LYS A 23 -7.212 -5.524 -7.466 1.00 0.00 C ATOM 294 O LYS A 23 -7.838 -5.918 -8.450 1.00 0.00 O ATOM 295 CB LYS A 23 -7.061 -6.597 -5.211 1.00 0.00 C ATOM 296 CG LYS A 23 -8.511 -7.048 -5.240 1.00 0.00 C ATOM 297 CD LYS A 23 -8.623 -8.563 -5.263 1.00 0.00 C ATOM 298 CE LYS A 23 -10.060 -9.018 -5.062 1.00 0.00 C ATOM 299 NZ LYS A 23 -10.405 -9.146 -3.619 1.00 0.00 N ATOM 0 H LYS A 23 -4.718 -5.906 -5.531 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.445 -7.480 -7.073 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.484 -7.294 -4.603 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.001 -5.624 -4.723 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.032 -6.657 -4.366 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.005 -6.632 -6.118 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.250 -8.942 -6.214 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.993 -8.988 -4.481 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.736 -8.306 -5.535 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.210 -9.977 -5.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.393 -9.458 -3.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -9.777 -9.844 -3.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -10.287 -8.225 -3.151 1.00 0.00 H new ATOM 313 N THR A 24 -7.178 -4.248 -7.095 1.00 0.00 N ATOM 314 CA THR A 24 -7.890 -3.216 -7.839 1.00 0.00 C ATOM 315 C THR A 24 -7.015 -1.986 -8.048 1.00 0.00 C ATOM 316 O THR A 24 -5.973 -1.836 -7.408 1.00 0.00 O ATOM 317 CB THR A 24 -9.184 -2.796 -7.118 1.00 0.00 C ATOM 318 OG1 THR A 24 -8.876 -2.285 -5.816 1.00 0.00 O ATOM 319 CG2 THR A 24 -10.140 -3.972 -6.992 1.00 0.00 C ATOM 0 H THR A 24 -6.665 -3.904 -6.283 1.00 0.00 H new ATOM 0 HA THR A 24 -8.146 -3.644 -8.808 1.00 0.00 H new ATOM 0 HB THR A 24 -9.666 -2.018 -7.709 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.704 -2.019 -5.365 1.00 0.00 H new ATOM 0 HG21 THR A 24 -11.047 -3.651 -6.479 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.396 -4.341 -7.985 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.663 -4.769 -6.421 1.00 0.00 H new ATOM 327 N LYS A 25 -7.444 -1.105 -8.946 1.00 0.00 N ATOM 328 CA LYS A 25 -6.701 0.115 -9.238 1.00 0.00 C ATOM 329 C LYS A 25 -6.380 0.876 -7.956 1.00 0.00 C ATOM 330 O LYS A 25 -5.234 1.261 -7.722 1.00 0.00 O ATOM 331 CB LYS A 25 -7.502 1.009 -10.187 1.00 0.00 C ATOM 332 CG LYS A 25 -7.235 0.728 -11.656 1.00 0.00 C ATOM 333 CD LYS A 25 -7.842 1.799 -12.547 1.00 0.00 C ATOM 334 CE LYS A 25 -6.864 2.937 -12.797 1.00 0.00 C ATOM 335 NZ LYS A 25 -7.565 4.234 -13.007 1.00 0.00 N ATOM 0 H LYS A 25 -8.303 -1.214 -9.484 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.763 -0.166 -9.718 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.565 0.876 -9.987 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.266 2.052 -9.976 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.160 0.676 -11.828 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.648 -0.245 -11.922 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.138 1.357 -13.498 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.747 2.191 -12.082 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.184 3.025 -11.949 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.255 2.707 -13.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.864 4.984 -13.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.195 4.159 -13.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.126 4.466 -12.163 1.00 0.00 H new ATOM 349 N SER A 26 -7.398 1.089 -7.128 1.00 0.00 N ATOM 350 CA SER A 26 -7.223 1.806 -5.870 1.00 0.00 C ATOM 351 C SER A 26 -5.905 1.424 -5.205 1.00 0.00 C ATOM 352 O SER A 26 -5.331 2.204 -4.445 1.00 0.00 O ATOM 353 CB SER A 26 -8.389 1.511 -4.925 1.00 0.00 C ATOM 354 OG SER A 26 -8.503 2.512 -3.928 1.00 0.00 O ATOM 0 H SER A 26 -8.352 0.775 -7.306 1.00 0.00 H new ATOM 0 HA SER A 26 -7.202 2.874 -6.089 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.317 1.453 -5.494 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.243 0.539 -4.454 1.00 0.00 H new ATOM 0 HG SER A 26 -9.256 2.301 -3.338 1.00 0.00 H new ATOM 360 N SER A 27 -5.430 0.217 -5.497 1.00 0.00 N ATOM 361 CA SER A 27 -4.181 -0.272 -4.924 1.00 0.00 C ATOM 362 C SER A 27 -3.006 0.025 -5.851 1.00 0.00 C ATOM 363 O SER A 27 -2.001 0.601 -5.432 1.00 0.00 O ATOM 364 CB SER A 27 -4.270 -1.777 -4.663 1.00 0.00 C ATOM 365 OG SER A 27 -5.161 -2.057 -3.597 1.00 0.00 O ATOM 0 H SER A 27 -5.891 -0.440 -6.127 1.00 0.00 H new ATOM 0 HA SER A 27 -4.016 0.245 -3.979 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.606 -2.287 -5.566 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.280 -2.168 -4.426 1.00 0.00 H new ATOM 0 HG SER A 27 -5.202 -3.025 -3.451 1.00 0.00 H new ATOM 371 N LEU A 28 -3.140 -0.371 -7.111 1.00 0.00 N ATOM 372 CA LEU A 28 -2.090 -0.147 -8.099 1.00 0.00 C ATOM 373 C LEU A 28 -1.757 1.337 -8.213 1.00 0.00 C ATOM 374 O LEU A 28 -0.594 1.732 -8.114 1.00 0.00 O ATOM 375 CB LEU A 28 -2.520 -0.691 -9.462 1.00 0.00 C ATOM 376 CG LEU A 28 -1.737 -0.174 -10.669 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.318 -0.721 -10.659 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.444 -0.547 -11.964 1.00 0.00 C ATOM 0 H LEU A 28 -3.965 -0.849 -7.473 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.196 -0.677 -7.769 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.438 -1.778 -9.439 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.574 -0.454 -9.609 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.687 0.913 -10.606 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.224 -0.342 -11.525 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.188 -0.403 -9.747 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.348 -1.810 -10.697 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.872 -0.171 -12.812 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.526 -1.632 -12.034 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.441 -0.106 -11.974 1.00 0.00 H new ATOM 390 N ILE A 29 -2.784 2.154 -8.420 1.00 0.00 N ATOM 391 CA ILE A 29 -2.600 3.595 -8.544 1.00 0.00 C ATOM 392 C ILE A 29 -1.686 4.129 -7.446 1.00 0.00 C ATOM 393 O ILE A 29 -0.679 4.781 -7.725 1.00 0.00 O ATOM 394 CB ILE A 29 -3.946 4.342 -8.483 1.00 0.00 C ATOM 395 CG1 ILE A 29 -4.850 3.900 -9.636 1.00 0.00 C ATOM 396 CG2 ILE A 29 -3.719 5.845 -8.527 1.00 0.00 C ATOM 397 CD1 ILE A 29 -6.270 4.409 -9.518 1.00 0.00 C ATOM 0 H ILE A 29 -3.752 1.843 -8.505 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.139 3.771 -9.516 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.440 4.097 -7.543 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.424 4.250 -10.576 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.865 2.811 -9.679 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.679 6.359 -8.483 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.107 6.146 -7.677 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.208 6.109 -9.453 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.854 4.058 -10.368 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.714 4.038 -8.594 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -6.266 5.499 -9.506 1.00 0.00 H new ATOM 409 N CYS A 30 -2.042 3.847 -6.198 1.00 0.00 N ATOM 410 CA CYS A 30 -1.253 4.298 -5.057 1.00 0.00 C ATOM 411 C CYS A 30 0.202 3.863 -5.196 1.00 0.00 C ATOM 412 O CYS A 30 1.100 4.466 -4.607 1.00 0.00 O ATOM 413 CB CYS A 30 -1.840 3.749 -3.756 1.00 0.00 C ATOM 414 SG CYS A 30 -0.962 4.281 -2.267 1.00 0.00 S ATOM 0 H CYS A 30 -2.872 3.308 -5.950 1.00 0.00 H new ATOM 0 HA CYS A 30 -1.287 5.387 -5.031 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.882 4.060 -3.681 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.834 2.660 -3.799 1.00 0.00 H new ATOM 0 HG CYS A 30 0.264 4.587 -2.572 1.00 0.00 H new ATOM 420 N HIS A 31 0.428 2.812 -5.977 1.00 0.00 N ATOM 421 CA HIS A 31 1.774 2.295 -6.193 1.00 0.00 C ATOM 422 C HIS A 31 2.416 2.945 -7.415 1.00 0.00 C ATOM 423 O HIS A 31 3.640 3.050 -7.504 1.00 0.00 O ATOM 424 CB HIS A 31 1.739 0.777 -6.369 1.00 0.00 C ATOM 425 CG HIS A 31 2.955 0.223 -7.045 1.00 0.00 C ATOM 426 ND1 HIS A 31 4.179 0.111 -6.420 1.00 0.00 N ATOM 427 CD2 HIS A 31 3.130 -0.253 -8.300 1.00 0.00 C ATOM 428 CE1 HIS A 31 5.055 -0.408 -7.261 1.00 0.00 C ATOM 429 NE2 HIS A 31 4.444 -0.639 -8.409 1.00 0.00 N ATOM 0 H HIS A 31 -0.304 2.302 -6.471 1.00 0.00 H new ATOM 0 HA HIS A 31 2.374 2.538 -5.316 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.633 0.309 -5.391 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.857 0.507 -6.949 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.377 -0.317 -9.072 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.094 -0.609 -7.047 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.877 -1.039 -9.241 1.00 0.00 H new ATOM 437 N ARG A 32 1.583 3.380 -8.355 1.00 0.00 N ATOM 438 CA ARG A 32 2.070 4.018 -9.572 1.00 0.00 C ATOM 439 C ARG A 32 2.578 5.427 -9.282 1.00 0.00 C ATOM 440 O ARG A 32 3.493 5.917 -9.945 1.00 0.00 O ATOM 441 CB ARG A 32 0.960 4.071 -10.624 1.00 0.00 C ATOM 442 CG ARG A 32 0.830 2.793 -11.436 1.00 0.00 C ATOM 443 CD ARG A 32 -0.253 2.915 -12.497 1.00 0.00 C ATOM 444 NE ARG A 32 -0.293 1.750 -13.376 1.00 0.00 N ATOM 445 CZ ARG A 32 -0.812 1.768 -14.598 1.00 0.00 C ATOM 446 NH1 ARG A 32 -1.333 2.887 -15.084 1.00 0.00 N ATOM 447 NH2 ARG A 32 -0.811 0.666 -15.338 1.00 0.00 N ATOM 0 H ARG A 32 0.568 3.302 -8.297 1.00 0.00 H new ATOM 0 HA ARG A 32 2.899 3.424 -9.957 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.011 4.275 -10.129 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.152 4.904 -11.301 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.783 2.565 -11.912 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.598 1.961 -10.772 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.222 3.037 -12.013 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.078 3.812 -13.092 1.00 0.00 H new ATOM 0 HE ARG A 32 0.100 0.874 -13.032 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.335 3.736 -14.519 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.731 2.898 -16.023 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.411 -0.196 -14.968 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -1.210 0.682 -16.277 1.00 0.00 H new ATOM 461 N ARG A 33 1.978 6.073 -8.287 1.00 0.00 N ATOM 462 CA ARG A 33 2.369 7.426 -7.910 1.00 0.00 C ATOM 463 C ARG A 33 3.783 7.444 -7.337 1.00 0.00 C ATOM 464 O ARG A 33 4.540 8.391 -7.555 1.00 0.00 O ATOM 465 CB ARG A 33 1.385 7.998 -6.887 1.00 0.00 C ATOM 466 CG ARG A 33 1.717 7.628 -5.451 1.00 0.00 C ATOM 467 CD ARG A 33 0.823 8.364 -4.465 1.00 0.00 C ATOM 468 NE ARG A 33 1.369 9.667 -4.099 1.00 0.00 N ATOM 469 CZ ARG A 33 0.895 10.410 -3.104 1.00 0.00 C ATOM 470 NH1 ARG A 33 -0.129 9.978 -2.381 1.00 0.00 N ATOM 471 NH2 ARG A 33 1.446 11.586 -2.832 1.00 0.00 N ATOM 0 H ARG A 33 1.220 5.681 -7.728 1.00 0.00 H new ATOM 0 HA ARG A 33 2.351 8.045 -8.807 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.368 9.084 -6.979 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.382 7.643 -7.122 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.602 6.553 -5.315 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.761 7.866 -5.245 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.167 8.496 -4.902 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.698 7.758 -3.567 1.00 0.00 H new ATOM 0 HE ARG A 33 2.158 10.027 -4.636 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.554 9.074 -2.588 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.492 10.549 -1.618 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.234 11.921 -3.387 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.082 12.156 -2.068 1.00 0.00 H new ATOM 485 N SER A 34 4.132 6.393 -6.604 1.00 0.00 N ATOM 486 CA SER A 34 5.454 6.289 -5.996 1.00 0.00 C ATOM 487 C SER A 34 6.549 6.437 -7.048 1.00 0.00 C ATOM 488 O SER A 34 7.562 7.098 -6.818 1.00 0.00 O ATOM 489 CB SER A 34 5.603 4.949 -5.273 1.00 0.00 C ATOM 490 OG SER A 34 6.651 4.997 -4.321 1.00 0.00 O ATOM 0 H SER A 34 3.518 5.600 -6.416 1.00 0.00 H new ATOM 0 HA SER A 34 5.558 7.097 -5.272 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.667 4.695 -4.776 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.803 4.161 -5.999 1.00 0.00 H new ATOM 0 HG SER A 34 6.725 4.129 -3.872 1.00 0.00 H new ATOM 496 N HIS A 35 6.338 5.817 -8.204 1.00 0.00 N ATOM 497 CA HIS A 35 7.306 5.879 -9.293 1.00 0.00 C ATOM 498 C HIS A 35 7.457 7.308 -9.805 1.00 0.00 C ATOM 499 O HIS A 35 8.571 7.798 -9.994 1.00 0.00 O ATOM 500 CB HIS A 35 6.879 4.957 -10.437 1.00 0.00 C ATOM 501 CG HIS A 35 6.826 3.511 -10.052 1.00 0.00 C ATOM 502 ND1 HIS A 35 7.926 2.811 -9.602 1.00 0.00 N ATOM 503 CD2 HIS A 35 5.797 2.632 -10.051 1.00 0.00 C ATOM 504 CE1 HIS A 35 7.576 1.564 -9.342 1.00 0.00 C ATOM 505 NE2 HIS A 35 6.288 1.429 -9.606 1.00 0.00 N ATOM 0 H HIS A 35 5.505 5.266 -8.411 1.00 0.00 H new ATOM 0 HA HIS A 35 8.270 5.546 -8.909 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.897 5.266 -10.794 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.573 5.078 -11.269 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.779 2.838 -10.346 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.231 0.787 -8.976 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.747 0.571 -9.497 1.00 0.00 H new