USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=10 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= -0.633 USER MOD Set 1.2: A 27 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot 151:sc= -0.715 USER MOD Set 2.2: A 18 CYS SG : rot -37:sc= -1.2 USER MOD Set 2.3: A 31 HIS :FLIP no HD1:sc= -1.51 F(o=-10,f=-9.3) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -5.9! C(o=-9.3!,f=-11!) 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 105:sc= 1.08 USER MOD ----------------------------------------------------------------- ATOM 128 N PRO A 12 -6.140 -8.369 -12.962 1.00 0.00 N ATOM 129 CA PRO A 12 -6.646 -7.364 -13.902 1.00 0.00 C ATOM 130 C PRO A 12 -5.982 -6.005 -13.710 1.00 0.00 C ATOM 131 O PRO A 12 -6.231 -5.069 -14.470 1.00 0.00 O ATOM 132 CB PRO A 12 -8.137 -7.284 -13.567 1.00 0.00 C ATOM 133 CG PRO A 12 -8.230 -7.721 -12.145 1.00 0.00 C ATOM 134 CD PRO A 12 -7.146 -8.746 -11.956 1.00 0.00 C ATOM 0 HA PRO A 12 -6.442 -7.635 -14.938 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.518 -6.271 -13.695 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.724 -7.930 -14.219 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.093 -6.878 -11.468 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.211 -8.146 -11.930 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.736 -8.715 -10.947 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.517 -9.758 -12.119 1.00 0.00 H new ATOM 142 N TYR A 13 -5.137 -5.903 -12.690 1.00 0.00 N ATOM 143 CA TYR A 13 -4.440 -4.657 -12.397 1.00 0.00 C ATOM 144 C TYR A 13 -2.962 -4.912 -12.117 1.00 0.00 C ATOM 145 O TYR A 13 -2.597 -5.406 -11.051 1.00 0.00 O ATOM 146 CB TYR A 13 -5.083 -3.957 -11.198 1.00 0.00 C ATOM 147 CG TYR A 13 -6.588 -3.851 -11.295 1.00 0.00 C ATOM 148 CD1 TYR A 13 -7.188 -3.054 -12.262 1.00 0.00 C ATOM 149 CD2 TYR A 13 -7.411 -4.550 -10.419 1.00 0.00 C ATOM 150 CE1 TYR A 13 -8.562 -2.954 -12.354 1.00 0.00 C ATOM 151 CE2 TYR A 13 -8.787 -4.457 -10.504 1.00 0.00 C ATOM 152 CZ TYR A 13 -9.358 -3.657 -11.473 1.00 0.00 C ATOM 153 OH TYR A 13 -10.727 -3.561 -11.562 1.00 0.00 O ATOM 0 H TYR A 13 -4.918 -6.669 -12.052 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.520 -4.012 -13.272 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.823 -4.499 -10.289 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.662 -2.956 -11.103 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.569 -2.503 -12.954 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.967 -5.176 -9.659 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.011 -2.329 -13.111 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.412 -5.007 -9.816 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.140 -4.119 -10.870 1.00 0.00 H new ATOM 163 N GLU A 14 -2.116 -4.572 -13.085 1.00 0.00 N ATOM 164 CA GLU A 14 -0.677 -4.765 -12.944 1.00 0.00 C ATOM 165 C GLU A 14 0.072 -3.455 -13.173 1.00 0.00 C ATOM 166 O GLU A 14 -0.444 -2.534 -13.808 1.00 0.00 O ATOM 167 CB GLU A 14 -0.184 -5.827 -13.928 1.00 0.00 C ATOM 168 CG GLU A 14 -0.721 -7.219 -13.642 1.00 0.00 C ATOM 169 CD GLU A 14 -0.833 -8.069 -14.892 1.00 0.00 C ATOM 170 OE1 GLU A 14 -1.321 -7.552 -15.919 1.00 0.00 O ATOM 171 OE2 GLU A 14 -0.433 -9.251 -14.844 1.00 0.00 O ATOM 0 H GLU A 14 -2.402 -4.162 -13.974 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.479 -5.103 -11.927 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.473 -5.536 -14.938 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.905 -5.855 -13.903 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.067 -7.717 -12.926 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.702 -7.137 -13.174 1.00 0.00 H new ATOM 178 N CYS A 15 1.292 -3.379 -12.651 1.00 0.00 N ATOM 179 CA CYS A 15 2.113 -2.184 -12.797 1.00 0.00 C ATOM 180 C CYS A 15 3.204 -2.397 -13.843 1.00 0.00 C ATOM 181 O CYS A 15 3.621 -3.527 -14.098 1.00 0.00 O ATOM 182 CB CYS A 15 2.745 -1.807 -11.455 1.00 0.00 C ATOM 183 SG CYS A 15 4.151 -0.658 -11.592 1.00 0.00 S ATOM 0 H CYS A 15 1.733 -4.132 -12.123 1.00 0.00 H new ATOM 0 HA CYS A 15 1.469 -1.370 -13.130 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.982 -1.357 -10.820 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.080 -2.716 -10.955 1.00 0.00 H new ATOM 0 HG CYS A 15 4.223 0.069 -10.517 1.00 0.00 H new ATOM 188 N ILE A 16 3.660 -1.304 -14.445 1.00 0.00 N ATOM 189 CA ILE A 16 4.702 -1.371 -15.462 1.00 0.00 C ATOM 190 C ILE A 16 6.006 -0.764 -14.954 1.00 0.00 C ATOM 191 O ILE A 16 7.087 -1.297 -15.199 1.00 0.00 O ATOM 192 CB ILE A 16 4.278 -0.644 -16.751 1.00 0.00 C ATOM 193 CG1 ILE A 16 5.025 -1.219 -17.956 1.00 0.00 C ATOM 194 CG2 ILE A 16 4.535 0.850 -16.626 1.00 0.00 C ATOM 195 CD1 ILE A 16 6.364 -0.561 -18.207 1.00 0.00 C ATOM 0 H ILE A 16 3.324 -0.362 -14.246 1.00 0.00 H new ATOM 0 HA ILE A 16 4.858 -2.426 -15.685 1.00 0.00 H new ATOM 0 HB ILE A 16 3.210 -0.798 -16.902 1.00 0.00 H new ATOM 0 HG12 ILE A 16 5.177 -2.287 -17.803 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.403 -1.110 -18.845 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.230 1.350 -17.545 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.962 1.249 -15.789 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.597 1.023 -16.454 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.837 -1.019 -19.076 1.00 0.00 H new ATOM 0 HD12 ILE A 16 6.217 0.503 -18.392 1.00 0.00 H new ATOM 0 HD13 ILE A 16 7.003 -0.693 -17.334 1.00 0.00 H new ATOM 207 N GLU A 17 5.894 0.355 -14.244 1.00 0.00 N ATOM 208 CA GLU A 17 7.064 1.034 -13.701 1.00 0.00 C ATOM 209 C GLU A 17 8.111 0.026 -13.235 1.00 0.00 C ATOM 210 O GLU A 17 9.292 0.142 -13.566 1.00 0.00 O ATOM 211 CB GLU A 17 6.661 1.941 -12.536 1.00 0.00 C ATOM 212 CG GLU A 17 5.776 3.105 -12.950 1.00 0.00 C ATOM 213 CD GLU A 17 6.483 4.073 -13.879 1.00 0.00 C ATOM 214 OE1 GLU A 17 7.631 4.457 -13.575 1.00 0.00 O ATOM 215 OE2 GLU A 17 5.886 4.447 -14.910 1.00 0.00 O ATOM 0 H GLU A 17 5.006 0.809 -14.032 1.00 0.00 H new ATOM 0 HA GLU A 17 7.498 1.643 -14.494 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.138 1.346 -11.787 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.562 2.331 -12.061 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.883 2.720 -13.443 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.444 3.639 -12.060 1.00 0.00 H new ATOM 222 N CYS A 18 7.670 -0.963 -12.465 1.00 0.00 N ATOM 223 CA CYS A 18 8.567 -1.992 -11.952 1.00 0.00 C ATOM 224 C CYS A 18 8.076 -3.384 -12.340 1.00 0.00 C ATOM 225 O CYS A 18 8.872 -4.277 -12.628 1.00 0.00 O ATOM 226 CB CYS A 18 8.683 -1.885 -10.431 1.00 0.00 C ATOM 227 SG CYS A 18 7.121 -2.189 -9.543 1.00 0.00 S ATOM 0 H CYS A 18 6.696 -1.074 -12.182 1.00 0.00 H new ATOM 0 HA CYS A 18 9.550 -1.836 -12.396 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.431 -2.598 -10.083 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.047 -0.890 -10.174 1.00 0.00 H new ATOM 0 HG CYS A 18 6.132 -1.682 -10.218 1.00 0.00 H new ATOM 232 N GLY A 19 6.759 -3.561 -12.344 1.00 0.00 N ATOM 233 CA GLY A 19 6.184 -4.846 -12.698 1.00 0.00 C ATOM 234 C GLY A 19 5.623 -5.580 -11.496 1.00 0.00 C ATOM 235 O GLY A 19 6.367 -6.197 -10.733 1.00 0.00 O ATOM 0 H GLY A 19 6.079 -2.838 -12.108 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.391 -4.697 -13.431 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.946 -5.463 -13.174 1.00 0.00 H new ATOM 239 N LYS A 20 4.307 -5.513 -11.325 1.00 0.00 N ATOM 240 CA LYS A 20 3.646 -6.176 -10.207 1.00 0.00 C ATOM 241 C LYS A 20 2.173 -6.426 -10.517 1.00 0.00 C ATOM 242 O LYS A 20 1.691 -6.090 -11.598 1.00 0.00 O ATOM 243 CB LYS A 20 3.775 -5.332 -8.938 1.00 0.00 C ATOM 244 CG LYS A 20 5.148 -5.409 -8.293 1.00 0.00 C ATOM 245 CD LYS A 20 5.129 -4.866 -6.874 1.00 0.00 C ATOM 246 CE LYS A 20 6.400 -5.228 -6.121 1.00 0.00 C ATOM 247 NZ LYS A 20 6.366 -6.629 -5.616 1.00 0.00 N ATOM 0 H LYS A 20 3.677 -5.006 -11.947 1.00 0.00 H new ATOM 0 HA LYS A 20 4.134 -7.137 -10.047 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.554 -4.292 -9.179 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.025 -5.658 -8.217 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.489 -6.444 -8.283 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.864 -4.844 -8.890 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.016 -3.782 -6.900 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.264 -5.264 -6.343 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.260 -5.100 -6.778 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.533 -4.543 -5.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.250 -6.837 -5.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.560 -6.745 -4.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.264 -7.284 -6.417 1.00 0.00 H new ATOM 261 N ALA A 21 1.464 -7.017 -9.561 1.00 0.00 N ATOM 262 CA ALA A 21 0.046 -7.308 -9.731 1.00 0.00 C ATOM 263 C ALA A 21 -0.725 -7.055 -8.439 1.00 0.00 C ATOM 264 O ALA A 21 -0.362 -7.563 -7.378 1.00 0.00 O ATOM 265 CB ALA A 21 -0.147 -8.746 -10.190 1.00 0.00 C ATOM 0 H ALA A 21 1.849 -7.304 -8.661 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.348 -6.638 -10.496 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.211 -8.949 -10.313 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.363 -8.896 -11.142 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.268 -9.425 -9.445 1.00 0.00 H new ATOM 271 N PHE A 22 -1.790 -6.267 -8.536 1.00 0.00 N ATOM 272 CA PHE A 22 -2.612 -5.945 -7.375 1.00 0.00 C ATOM 273 C PHE A 22 -4.038 -6.455 -7.559 1.00 0.00 C ATOM 274 O PHE A 22 -4.467 -6.743 -8.677 1.00 0.00 O ATOM 275 CB PHE A 22 -2.626 -4.434 -7.137 1.00 0.00 C ATOM 276 CG PHE A 22 -1.270 -3.862 -6.833 1.00 0.00 C ATOM 277 CD1 PHE A 22 -0.306 -3.768 -7.823 1.00 0.00 C ATOM 278 CD2 PHE A 22 -0.961 -3.418 -5.558 1.00 0.00 C ATOM 279 CE1 PHE A 22 0.942 -3.243 -7.547 1.00 0.00 C ATOM 280 CE2 PHE A 22 0.286 -2.892 -5.275 1.00 0.00 C ATOM 281 CZ PHE A 22 1.238 -2.804 -6.271 1.00 0.00 C ATOM 0 H PHE A 22 -2.105 -5.839 -9.407 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.178 -6.439 -6.506 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.031 -3.939 -8.020 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.299 -4.211 -6.310 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.532 -4.109 -8.822 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.703 -3.483 -4.776 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.685 -3.176 -8.328 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.515 -2.550 -4.276 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.213 -2.393 -6.053 1.00 0.00 H new ATOM 291 N LYS A 23 -4.767 -6.566 -6.455 1.00 0.00 N ATOM 292 CA LYS A 23 -6.146 -7.041 -6.492 1.00 0.00 C ATOM 293 C LYS A 23 -7.083 -5.950 -6.999 1.00 0.00 C ATOM 294 O LYS A 23 -7.987 -6.213 -7.793 1.00 0.00 O ATOM 295 CB LYS A 23 -6.586 -7.501 -5.100 1.00 0.00 C ATOM 296 CG LYS A 23 -6.438 -6.431 -4.031 1.00 0.00 C ATOM 297 CD LYS A 23 -7.077 -6.861 -2.721 1.00 0.00 C ATOM 298 CE LYS A 23 -7.191 -5.697 -1.749 1.00 0.00 C ATOM 299 NZ LYS A 23 -8.129 -5.997 -0.632 1.00 0.00 N ATOM 0 H LYS A 23 -4.426 -6.333 -5.522 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.195 -7.886 -7.179 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.628 -7.818 -5.144 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.000 -8.374 -4.813 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.381 -6.220 -3.870 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -6.899 -5.505 -4.375 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.067 -7.272 -2.916 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.484 -7.657 -2.270 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.206 -5.465 -1.344 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.533 -4.810 -2.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.179 -5.179 0.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -9.075 -6.194 -1.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.789 -6.828 -0.107 1.00 0.00 H new ATOM 313 N THR A 24 -6.862 -4.723 -6.536 1.00 0.00 N ATOM 314 CA THR A 24 -7.687 -3.593 -6.943 1.00 0.00 C ATOM 315 C THR A 24 -6.871 -2.571 -7.726 1.00 0.00 C ATOM 316 O THR A 24 -5.641 -2.573 -7.676 1.00 0.00 O ATOM 317 CB THR A 24 -8.327 -2.898 -5.726 1.00 0.00 C ATOM 318 OG1 THR A 24 -7.307 -2.410 -4.848 1.00 0.00 O ATOM 319 CG2 THR A 24 -9.236 -3.857 -4.972 1.00 0.00 C ATOM 0 H THR A 24 -6.118 -4.487 -5.879 1.00 0.00 H new ATOM 0 HA THR A 24 -8.476 -3.991 -7.582 1.00 0.00 H new ATOM 0 HB THR A 24 -8.926 -2.062 -6.086 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.722 -1.968 -4.078 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.677 -3.344 -4.117 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.029 -4.204 -5.635 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.655 -4.711 -4.623 1.00 0.00 H new ATOM 327 N LYS A 25 -7.563 -1.697 -8.450 1.00 0.00 N ATOM 328 CA LYS A 25 -6.904 -0.667 -9.243 1.00 0.00 C ATOM 329 C LYS A 25 -6.501 0.517 -8.370 1.00 0.00 C ATOM 330 O LYS A 25 -5.333 0.903 -8.331 1.00 0.00 O ATOM 331 CB LYS A 25 -7.825 -0.194 -10.370 1.00 0.00 C ATOM 332 CG LYS A 25 -7.243 0.941 -11.195 1.00 0.00 C ATOM 333 CD LYS A 25 -7.632 2.297 -10.631 1.00 0.00 C ATOM 334 CE LYS A 25 -9.100 2.606 -10.886 1.00 0.00 C ATOM 335 NZ LYS A 25 -9.312 3.222 -12.225 1.00 0.00 N ATOM 0 H LYS A 25 -8.581 -1.682 -8.503 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.002 -1.099 -9.677 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.042 -1.036 -11.028 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.774 0.129 -9.941 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.157 0.854 -11.220 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.593 0.860 -12.224 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.436 2.316 -9.559 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.012 3.072 -11.083 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.683 1.688 -10.812 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.469 3.281 -10.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.324 3.418 -12.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.776 4.111 -12.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.984 2.568 -12.964 1.00 0.00 H new ATOM 349 N SER A 26 -7.476 1.089 -7.670 1.00 0.00 N ATOM 350 CA SER A 26 -7.223 2.231 -6.799 1.00 0.00 C ATOM 351 C SER A 26 -5.933 2.036 -6.008 1.00 0.00 C ATOM 352 O SER A 26 -4.991 2.818 -6.133 1.00 0.00 O ATOM 353 CB SER A 26 -8.397 2.438 -5.840 1.00 0.00 C ATOM 354 OG SER A 26 -8.264 3.655 -5.127 1.00 0.00 O ATOM 0 H SER A 26 -8.448 0.780 -7.689 1.00 0.00 H new ATOM 0 HA SER A 26 -7.114 3.117 -7.425 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.332 2.441 -6.400 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.449 1.605 -5.138 1.00 0.00 H new ATOM 0 HG SER A 26 -9.027 3.765 -4.522 1.00 0.00 H new ATOM 360 N SER A 27 -5.900 0.986 -5.193 1.00 0.00 N ATOM 361 CA SER A 27 -4.728 0.689 -4.377 1.00 0.00 C ATOM 362 C SER A 27 -3.457 0.719 -5.221 1.00 0.00 C ATOM 363 O SER A 27 -2.418 1.214 -4.783 1.00 0.00 O ATOM 364 CB SER A 27 -4.879 -0.679 -3.710 1.00 0.00 C ATOM 365 OG SER A 27 -5.734 -0.605 -2.583 1.00 0.00 O ATOM 0 H SER A 27 -6.671 0.327 -5.080 1.00 0.00 H new ATOM 0 HA SER A 27 -4.649 1.455 -3.605 1.00 0.00 H new ATOM 0 HB2 SER A 27 -5.279 -1.395 -4.428 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.900 -1.048 -3.404 1.00 0.00 H new ATOM 0 HG SER A 27 -5.816 -1.492 -2.175 1.00 0.00 H new ATOM 371 N LEU A 28 -3.548 0.185 -6.434 1.00 0.00 N ATOM 372 CA LEU A 28 -2.406 0.149 -7.341 1.00 0.00 C ATOM 373 C LEU A 28 -2.024 1.555 -7.792 1.00 0.00 C ATOM 374 O LEU A 28 -0.861 1.827 -8.093 1.00 0.00 O ATOM 375 CB LEU A 28 -2.724 -0.721 -8.559 1.00 0.00 C ATOM 376 CG LEU A 28 -1.917 -0.425 -9.824 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.486 -0.917 -9.671 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.576 -1.064 -11.038 1.00 0.00 C ATOM 0 H LEU A 28 -4.400 -0.229 -6.812 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.561 -0.283 -6.805 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.565 -1.764 -8.287 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.783 -0.610 -8.793 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.894 0.654 -9.974 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.073 -0.698 -10.581 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.016 -0.413 -8.826 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.488 -1.993 -9.497 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.989 -0.843 -11.929 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.630 -2.143 -10.897 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.583 -0.663 -11.159 1.00 0.00 H new ATOM 390 N ILE A 29 -3.010 2.445 -7.835 1.00 0.00 N ATOM 391 CA ILE A 29 -2.777 3.824 -8.246 1.00 0.00 C ATOM 392 C ILE A 29 -1.640 4.451 -7.446 1.00 0.00 C ATOM 393 O ILE A 29 -0.742 5.077 -8.010 1.00 0.00 O ATOM 394 CB ILE A 29 -4.043 4.684 -8.077 1.00 0.00 C ATOM 395 CG1 ILE A 29 -5.205 4.080 -8.868 1.00 0.00 C ATOM 396 CG2 ILE A 29 -3.777 6.113 -8.525 1.00 0.00 C ATOM 397 CD1 ILE A 29 -4.927 3.954 -10.349 1.00 0.00 C ATOM 0 H ILE A 29 -3.978 2.236 -7.590 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.505 3.797 -9.301 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.315 4.700 -7.022 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.435 3.094 -8.465 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.092 4.698 -8.724 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.682 6.708 -8.399 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.975 6.540 -7.923 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.483 6.117 -9.575 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.794 3.518 -10.846 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.727 4.941 -10.767 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.060 3.312 -10.503 1.00 0.00 H new ATOM 409 N CYS A 30 -1.684 4.277 -6.130 1.00 0.00 N ATOM 410 CA CYS A 30 -0.657 4.825 -5.251 1.00 0.00 C ATOM 411 C CYS A 30 0.698 4.184 -5.533 1.00 0.00 C ATOM 412 O CYS A 30 1.744 4.791 -5.300 1.00 0.00 O ATOM 413 CB CYS A 30 -1.042 4.611 -3.786 1.00 0.00 C ATOM 414 SG CYS A 30 -2.005 5.963 -3.071 1.00 0.00 S ATOM 0 H CYS A 30 -2.420 3.761 -5.648 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.580 5.895 -5.446 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.615 3.688 -3.703 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.134 4.476 -3.199 1.00 0.00 H new ATOM 0 HG CYS A 30 -2.284 5.689 -1.831 1.00 0.00 H new ATOM 420 N HIS A 31 0.671 2.953 -6.033 1.00 0.00 N ATOM 421 CA HIS A 31 1.898 2.228 -6.346 1.00 0.00 C ATOM 422 C HIS A 31 2.456 2.662 -7.698 1.00 0.00 C ATOM 423 O HIS A 31 3.615 2.395 -8.017 1.00 0.00 O ATOM 424 CB HIS A 31 1.639 0.721 -6.347 1.00 0.00 C ATOM 425 CG HIS A 31 2.749 -0.076 -6.960 1.00 0.00 C ATOM 426 ND1 HIS A 31 2.830 -0.710 -8.153 1.00 0.00 N flip ATOM 427 CD2 HIS A 31 3.955 -0.296 -6.328 1.00 0.00 C flip ATOM 428 CE1 HIS A 31 4.071 -1.294 -8.221 1.00 0.00 C flip ATOM 429 NE2 HIS A 31 4.730 -1.029 -7.108 1.00 0.00 N flip ATOM 0 H HIS A 31 -0.186 2.437 -6.230 1.00 0.00 H new ATOM 0 HA HIS A 31 2.635 2.461 -5.577 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.486 0.386 -5.321 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.715 0.520 -6.889 1.00 0.00 H new ATOM 0 HD2 HIS A 31 4.224 0.073 -5.349 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.447 -1.875 -9.050 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.677 -1.338 -6.888 1.00 0.00 H new ATOM 437 N ARG A 32 1.623 3.331 -8.489 1.00 0.00 N ATOM 438 CA ARG A 32 2.033 3.799 -9.808 1.00 0.00 C ATOM 439 C ARG A 32 2.747 5.144 -9.709 1.00 0.00 C ATOM 440 O ARG A 32 3.782 5.356 -10.341 1.00 0.00 O ATOM 441 CB ARG A 32 0.818 3.921 -10.729 1.00 0.00 C ATOM 442 CG ARG A 32 0.223 2.582 -11.134 1.00 0.00 C ATOM 443 CD ARG A 32 -1.014 2.760 -11.998 1.00 0.00 C ATOM 444 NE ARG A 32 -0.685 2.816 -13.420 1.00 0.00 N ATOM 445 CZ ARG A 32 -1.598 2.873 -14.384 1.00 0.00 C ATOM 446 NH1 ARG A 32 -2.888 2.881 -14.080 1.00 0.00 N ATOM 447 NH2 ARG A 32 -1.220 2.922 -15.655 1.00 0.00 N ATOM 0 H ARG A 32 0.661 3.561 -8.240 1.00 0.00 H new ATOM 0 HA ARG A 32 2.726 3.069 -10.227 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.052 4.513 -10.229 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.107 4.467 -11.627 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.968 2.002 -11.679 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.035 2.012 -10.241 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.704 1.935 -11.818 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.529 3.676 -11.709 1.00 0.00 H new ATOM 0 HE ARG A 32 0.299 2.811 -13.688 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -3.182 2.843 -13.104 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -3.587 2.925 -14.822 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.228 2.916 -15.893 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -1.921 2.966 -16.394 1.00 0.00 H new ATOM 461 N ARG A 33 2.186 6.049 -8.914 1.00 0.00 N ATOM 462 CA ARG A 33 2.767 7.374 -8.734 1.00 0.00 C ATOM 463 C ARG A 33 3.946 7.323 -7.767 1.00 0.00 C ATOM 464 O ARG A 33 4.851 8.156 -7.831 1.00 0.00 O ATOM 465 CB ARG A 33 1.711 8.352 -8.217 1.00 0.00 C ATOM 466 CG ARG A 33 1.629 8.414 -6.700 1.00 0.00 C ATOM 467 CD ARG A 33 0.448 9.254 -6.240 1.00 0.00 C ATOM 468 NE ARG A 33 0.777 10.676 -6.183 1.00 0.00 N ATOM 469 CZ ARG A 33 0.717 11.487 -7.234 1.00 0.00 C ATOM 470 NH1 ARG A 33 0.342 11.018 -8.416 1.00 0.00 N ATOM 471 NH2 ARG A 33 1.032 12.769 -7.103 1.00 0.00 N ATOM 0 H ARG A 33 1.329 5.889 -8.384 1.00 0.00 H new ATOM 0 HA ARG A 33 3.128 7.720 -9.703 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.931 9.348 -8.602 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.737 8.065 -8.614 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.538 7.405 -6.298 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.553 8.834 -6.301 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.391 9.103 -6.919 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.125 8.917 -5.255 1.00 0.00 H new ATOM 0 HE ARG A 33 1.069 11.068 -5.288 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.099 10.033 -8.520 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.297 11.642 -9.221 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.321 13.133 -6.195 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.986 13.391 -7.910 1.00 0.00 H new ATOM 485 N SER A 34 3.929 6.341 -6.871 1.00 0.00 N ATOM 486 CA SER A 34 4.994 6.185 -5.887 1.00 0.00 C ATOM 487 C SER A 34 6.329 5.909 -6.572 1.00 0.00 C ATOM 488 O SER A 34 7.387 5.979 -5.946 1.00 0.00 O ATOM 489 CB SER A 34 4.660 5.048 -4.920 1.00 0.00 C ATOM 490 OG SER A 34 3.701 5.459 -3.961 1.00 0.00 O ATOM 0 H SER A 34 3.189 5.642 -6.806 1.00 0.00 H new ATOM 0 HA SER A 34 5.078 7.116 -5.327 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.278 4.193 -5.477 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.567 4.719 -4.414 1.00 0.00 H new ATOM 0 HG SER A 34 2.829 5.071 -4.183 1.00 0.00 H new ATOM 496 N HIS A 35 6.272 5.595 -7.862 1.00 0.00 N ATOM 497 CA HIS A 35 7.476 5.309 -8.634 1.00 0.00 C ATOM 498 C HIS A 35 8.145 6.601 -9.096 1.00 0.00 C ATOM 499 O HIS A 35 8.601 6.703 -10.236 1.00 0.00 O ATOM 500 CB HIS A 35 7.138 4.435 -9.842 1.00 0.00 C ATOM 501 CG HIS A 35 6.852 3.008 -9.487 1.00 0.00 C ATOM 502 ND1 HIS A 35 7.812 2.148 -8.997 1.00 0.00 N ATOM 503 CD2 HIS A 35 5.705 2.293 -9.552 1.00 0.00 C ATOM 504 CE1 HIS A 35 7.268 0.964 -8.778 1.00 0.00 C ATOM 505 NE2 HIS A 35 5.990 1.026 -9.107 1.00 0.00 N ATOM 0 H HIS A 35 5.405 5.532 -8.395 1.00 0.00 H new ATOM 0 HA HIS A 35 8.171 4.771 -7.990 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.271 4.855 -10.353 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.969 4.466 -10.547 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.789 2.388 -8.830 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.744 2.652 -9.891 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.781 0.094 -8.395 1.00 0.00 H new