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 130:sc= 0.621 USER MOD Set 1.2: A 18 CYS SG : rot -43:sc= 0.49 USER MOD Set 1.3: A 31 HIS : no HD1:sc=-0.00378 K(o=-1.7,f=-5.3) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -2.77 K(o=-1.7,f=-2.8!) 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 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 128 N PRO A 12 -6.320 -8.315 -13.291 1.00 0.00 N ATOM 129 CA PRO A 12 -6.840 -7.203 -14.093 1.00 0.00 C ATOM 130 C PRO A 12 -6.056 -5.914 -13.875 1.00 0.00 C ATOM 131 O PRO A 12 -6.301 -4.907 -14.540 1.00 0.00 O ATOM 132 CB PRO A 12 -8.278 -7.046 -13.591 1.00 0.00 C ATOM 133 CG PRO A 12 -8.256 -7.590 -12.204 1.00 0.00 C ATOM 134 CD PRO A 12 -7.242 -8.701 -12.211 1.00 0.00 C ATOM 0 HA PRO A 12 -6.766 -7.402 -15.162 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.589 -6.001 -13.602 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.979 -7.594 -14.220 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.983 -6.817 -11.486 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.239 -7.961 -11.915 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.728 -8.782 -11.253 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.707 -9.668 -12.406 1.00 0.00 H new ATOM 142 N TYR A 13 -5.113 -5.952 -12.940 1.00 0.00 N ATOM 143 CA TYR A 13 -4.294 -4.785 -12.634 1.00 0.00 C ATOM 144 C TYR A 13 -2.829 -5.176 -12.468 1.00 0.00 C ATOM 145 O TYR A 13 -2.486 -5.992 -11.613 1.00 0.00 O ATOM 146 CB TYR A 13 -4.798 -4.102 -11.361 1.00 0.00 C ATOM 147 CG TYR A 13 -6.296 -3.901 -11.334 1.00 0.00 C ATOM 148 CD1 TYR A 13 -6.889 -2.853 -12.027 1.00 0.00 C ATOM 149 CD2 TYR A 13 -7.119 -4.761 -10.617 1.00 0.00 C ATOM 150 CE1 TYR A 13 -8.257 -2.665 -12.004 1.00 0.00 C ATOM 151 CE2 TYR A 13 -8.489 -4.582 -10.590 1.00 0.00 C ATOM 152 CZ TYR A 13 -9.053 -3.533 -11.285 1.00 0.00 C ATOM 153 OH TYR A 13 -10.417 -3.350 -11.261 1.00 0.00 O ATOM 0 H TYR A 13 -4.897 -6.778 -12.381 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.373 -4.088 -13.469 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.504 -4.699 -10.498 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.308 -3.134 -11.260 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.269 -2.174 -12.594 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.680 -5.583 -10.071 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.701 -1.843 -12.546 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.114 -5.260 -10.028 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.831 -4.047 -10.711 1.00 0.00 H new ATOM 163 N GLU A 14 -1.969 -4.587 -13.293 1.00 0.00 N ATOM 164 CA GLU A 14 -0.540 -4.874 -13.239 1.00 0.00 C ATOM 165 C GLU A 14 0.278 -3.605 -13.455 1.00 0.00 C ATOM 166 O GLU A 14 -0.201 -2.636 -14.046 1.00 0.00 O ATOM 167 CB GLU A 14 -0.167 -5.920 -14.292 1.00 0.00 C ATOM 168 CG GLU A 14 -0.696 -7.310 -13.983 1.00 0.00 C ATOM 169 CD GLU A 14 0.150 -8.407 -14.599 1.00 0.00 C ATOM 170 OE1 GLU A 14 -0.094 -8.755 -15.774 1.00 0.00 O ATOM 171 OE2 GLU A 14 1.056 -8.918 -13.908 1.00 0.00 O ATOM 0 H GLU A 14 -2.237 -3.909 -14.006 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.312 -5.269 -12.249 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.552 -5.601 -15.261 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.919 -5.965 -14.379 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.733 -7.449 -12.902 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.719 -7.395 -14.351 1.00 0.00 H new ATOM 178 N CYS A 15 1.516 -3.616 -12.971 1.00 0.00 N ATOM 179 CA CYS A 15 2.402 -2.467 -13.109 1.00 0.00 C ATOM 180 C CYS A 15 3.645 -2.832 -13.917 1.00 0.00 C ATOM 181 O CYS A 15 4.451 -3.661 -13.494 1.00 0.00 O ATOM 182 CB CYS A 15 2.812 -1.944 -11.731 1.00 0.00 C ATOM 183 SG CYS A 15 3.917 -0.496 -11.784 1.00 0.00 S ATOM 0 H CYS A 15 1.928 -4.409 -12.479 1.00 0.00 H new ATOM 0 HA CYS A 15 1.861 -1.685 -13.641 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.914 -1.682 -11.172 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.307 -2.745 -11.182 1.00 0.00 H new ATOM 0 HG CYS A 15 3.451 0.434 -11.005 1.00 0.00 H new ATOM 188 N ILE A 16 3.791 -2.208 -15.081 1.00 0.00 N ATOM 189 CA ILE A 16 4.935 -2.466 -15.947 1.00 0.00 C ATOM 190 C ILE A 16 6.182 -1.749 -15.439 1.00 0.00 C ATOM 191 O ILE A 16 7.287 -2.286 -15.503 1.00 0.00 O ATOM 192 CB ILE A 16 4.656 -2.022 -17.395 1.00 0.00 C ATOM 193 CG1 ILE A 16 5.840 -2.378 -18.297 1.00 0.00 C ATOM 194 CG2 ILE A 16 4.375 -0.528 -17.447 1.00 0.00 C ATOM 195 CD1 ILE A 16 5.824 -3.813 -18.776 1.00 0.00 C ATOM 0 H ILE A 16 3.132 -1.521 -15.446 1.00 0.00 H new ATOM 0 HA ILE A 16 5.106 -3.542 -15.932 1.00 0.00 H new ATOM 0 HB ILE A 16 3.774 -2.550 -17.758 1.00 0.00 H new ATOM 0 HG12 ILE A 16 5.840 -1.715 -19.162 1.00 0.00 H new ATOM 0 HG13 ILE A 16 6.768 -2.195 -17.755 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.180 -0.230 -18.477 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.504 -0.300 -16.832 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.239 0.018 -17.069 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.692 -3.995 -19.410 1.00 0.00 H new ATOM 0 HD12 ILE A 16 5.855 -4.484 -17.917 1.00 0.00 H new ATOM 0 HD13 ILE A 16 4.913 -3.996 -19.346 1.00 0.00 H new ATOM 207 N GLU A 17 5.994 -0.534 -14.932 1.00 0.00 N ATOM 208 CA GLU A 17 7.105 0.255 -14.412 1.00 0.00 C ATOM 209 C GLU A 17 8.123 -0.636 -13.707 1.00 0.00 C ATOM 210 O GLU A 17 9.307 -0.631 -14.043 1.00 0.00 O ATOM 211 CB GLU A 17 6.590 1.324 -13.445 1.00 0.00 C ATOM 212 CG GLU A 17 7.450 2.576 -13.409 1.00 0.00 C ATOM 213 CD GLU A 17 8.930 2.265 -13.292 1.00 0.00 C ATOM 214 OE1 GLU A 17 9.302 1.479 -12.395 1.00 0.00 O ATOM 215 OE2 GLU A 17 9.715 2.807 -14.098 1.00 0.00 O ATOM 0 H GLU A 17 5.085 -0.076 -14.870 1.00 0.00 H new ATOM 0 HA GLU A 17 7.597 0.742 -15.254 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.574 1.599 -13.728 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.538 0.900 -12.442 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.275 3.158 -14.314 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.146 3.197 -12.567 1.00 0.00 H new ATOM 222 N CYS A 18 7.653 -1.401 -12.727 1.00 0.00 N ATOM 223 CA CYS A 18 8.520 -2.297 -11.973 1.00 0.00 C ATOM 224 C CYS A 18 8.177 -3.756 -12.260 1.00 0.00 C ATOM 225 O CYS A 18 9.060 -4.608 -12.342 1.00 0.00 O ATOM 226 CB CYS A 18 8.397 -2.019 -10.474 1.00 0.00 C ATOM 227 SG CYS A 18 6.682 -2.005 -9.859 1.00 0.00 S ATOM 0 H CYS A 18 6.675 -1.418 -12.437 1.00 0.00 H new ATOM 0 HA CYS A 18 9.548 -2.115 -12.286 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.962 -2.775 -9.928 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.858 -1.056 -10.255 1.00 0.00 H new ATOM 0 HG CYS A 18 5.926 -1.359 -10.697 1.00 0.00 H new ATOM 232 N GLY A 19 6.886 -4.036 -12.413 1.00 0.00 N ATOM 233 CA GLY A 19 6.448 -5.391 -12.690 1.00 0.00 C ATOM 234 C GLY A 19 5.661 -5.992 -11.542 1.00 0.00 C ATOM 235 O GLY A 19 5.796 -7.178 -11.240 1.00 0.00 O ATOM 0 H GLY A 19 6.136 -3.348 -12.350 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.832 -5.394 -13.589 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.317 -6.015 -12.897 1.00 0.00 H new ATOM 239 N LYS A 20 4.837 -5.172 -10.899 1.00 0.00 N ATOM 240 CA LYS A 20 4.025 -5.628 -9.777 1.00 0.00 C ATOM 241 C LYS A 20 2.596 -5.919 -10.223 1.00 0.00 C ATOM 242 O LYS A 20 2.261 -5.776 -11.398 1.00 0.00 O ATOM 243 CB LYS A 20 4.019 -4.577 -8.665 1.00 0.00 C ATOM 244 CG LYS A 20 5.254 -4.619 -7.781 1.00 0.00 C ATOM 245 CD LYS A 20 5.180 -3.585 -6.670 1.00 0.00 C ATOM 246 CE LYS A 20 6.079 -3.958 -5.501 1.00 0.00 C ATOM 247 NZ LYS A 20 6.569 -2.756 -4.772 1.00 0.00 N ATOM 0 H LYS A 20 4.714 -4.188 -11.136 1.00 0.00 H new ATOM 0 HA LYS A 20 4.463 -6.550 -9.395 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.937 -3.587 -9.113 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.134 -4.721 -8.045 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.358 -5.614 -7.347 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.142 -4.441 -8.387 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.473 -2.610 -7.059 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.150 -3.494 -6.324 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.531 -4.602 -4.813 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.930 -4.533 -5.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.178 -3.053 -3.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.113 -2.154 -5.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.758 -2.221 -4.401 1.00 0.00 H new ATOM 261 N ALA A 21 1.757 -6.328 -9.276 1.00 0.00 N ATOM 262 CA ALA A 21 0.363 -6.636 -9.572 1.00 0.00 C ATOM 263 C ALA A 21 -0.537 -6.291 -8.391 1.00 0.00 C ATOM 264 O ALA A 21 -0.093 -6.273 -7.243 1.00 0.00 O ATOM 265 CB ALA A 21 0.214 -8.105 -9.941 1.00 0.00 C ATOM 0 H ALA A 21 2.018 -6.454 -8.298 1.00 0.00 H new ATOM 0 HA ALA A 21 0.054 -6.027 -10.421 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.832 -8.321 -10.159 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.821 -8.323 -10.820 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.546 -8.725 -9.108 1.00 0.00 H new ATOM 271 N PHE A 22 -1.805 -6.017 -8.679 1.00 0.00 N ATOM 272 CA PHE A 22 -2.768 -5.671 -7.641 1.00 0.00 C ATOM 273 C PHE A 22 -4.151 -6.222 -7.976 1.00 0.00 C ATOM 274 O PHE A 22 -4.423 -6.597 -9.116 1.00 0.00 O ATOM 275 CB PHE A 22 -2.841 -4.152 -7.468 1.00 0.00 C ATOM 276 CG PHE A 22 -1.509 -3.516 -7.191 1.00 0.00 C ATOM 277 CD1 PHE A 22 -0.535 -3.458 -8.175 1.00 0.00 C ATOM 278 CD2 PHE A 22 -1.230 -2.977 -5.945 1.00 0.00 C ATOM 279 CE1 PHE A 22 0.692 -2.874 -7.922 1.00 0.00 C ATOM 280 CE2 PHE A 22 -0.005 -2.391 -5.686 1.00 0.00 C ATOM 281 CZ PHE A 22 0.957 -2.339 -6.676 1.00 0.00 C ATOM 0 H PHE A 22 -2.190 -6.028 -9.624 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.433 -6.121 -6.706 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.264 -3.711 -8.371 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.523 -3.920 -6.650 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.737 -3.874 -9.151 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.978 -3.015 -5.167 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.443 -2.836 -8.697 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.200 -1.974 -4.711 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.914 -1.881 -6.476 1.00 0.00 H new ATOM 291 N LYS A 23 -5.021 -6.270 -6.972 1.00 0.00 N ATOM 292 CA LYS A 23 -6.377 -6.774 -7.158 1.00 0.00 C ATOM 293 C LYS A 23 -7.352 -5.631 -7.415 1.00 0.00 C ATOM 294 O LYS A 23 -8.413 -5.827 -8.010 1.00 0.00 O ATOM 295 CB LYS A 23 -6.819 -7.570 -5.928 1.00 0.00 C ATOM 296 CG LYS A 23 -6.362 -9.018 -5.943 1.00 0.00 C ATOM 297 CD LYS A 23 -7.373 -9.915 -6.638 1.00 0.00 C ATOM 298 CE LYS A 23 -6.752 -11.241 -7.049 1.00 0.00 C ATOM 299 NZ LYS A 23 -6.427 -12.090 -5.869 1.00 0.00 N ATOM 0 H LYS A 23 -4.811 -5.966 -6.021 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.378 -7.430 -8.028 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.430 -7.085 -5.033 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.906 -7.542 -5.859 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.400 -9.092 -6.450 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -6.210 -9.363 -4.920 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.217 -10.098 -5.972 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.766 -9.408 -7.519 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -7.439 -11.777 -7.704 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.845 -11.055 -7.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.006 -12.985 -6.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.751 -11.590 -5.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.297 -12.289 -5.335 1.00 0.00 H new ATOM 313 N THR A 24 -6.987 -4.434 -6.965 1.00 0.00 N ATOM 314 CA THR A 24 -7.830 -3.259 -7.146 1.00 0.00 C ATOM 315 C THR A 24 -6.991 -2.018 -7.426 1.00 0.00 C ATOM 316 O THR A 24 -5.941 -1.815 -6.815 1.00 0.00 O ATOM 317 CB THR A 24 -8.710 -3.002 -5.908 1.00 0.00 C ATOM 318 OG1 THR A 24 -7.898 -2.965 -4.729 1.00 0.00 O ATOM 319 CG2 THR A 24 -9.772 -4.082 -5.765 1.00 0.00 C ATOM 0 H THR A 24 -6.112 -4.253 -6.472 1.00 0.00 H new ATOM 0 HA THR A 24 -8.472 -3.461 -8.003 1.00 0.00 H new ATOM 0 HB THR A 24 -9.207 -2.041 -6.036 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.465 -2.800 -3.947 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.381 -3.879 -4.884 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.407 -4.088 -6.651 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.290 -5.054 -5.657 1.00 0.00 H new ATOM 327 N LYS A 25 -7.459 -1.189 -8.352 1.00 0.00 N ATOM 328 CA LYS A 25 -6.752 0.035 -8.712 1.00 0.00 C ATOM 329 C LYS A 25 -6.445 0.870 -7.474 1.00 0.00 C ATOM 330 O LYS A 25 -5.303 1.273 -7.253 1.00 0.00 O ATOM 331 CB LYS A 25 -7.583 0.856 -9.701 1.00 0.00 C ATOM 332 CG LYS A 25 -7.306 0.520 -11.156 1.00 0.00 C ATOM 333 CD LYS A 25 -7.964 1.517 -12.094 1.00 0.00 C ATOM 334 CE LYS A 25 -7.452 1.365 -13.518 1.00 0.00 C ATOM 335 NZ LYS A 25 -8.135 2.298 -14.456 1.00 0.00 N ATOM 0 H LYS A 25 -8.326 -1.342 -8.868 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.809 -0.244 -9.183 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.641 0.695 -9.495 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.384 1.915 -9.538 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.230 0.511 -11.330 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.672 -0.483 -11.375 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.045 1.375 -12.078 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.771 2.531 -11.743 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.378 1.550 -13.539 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.605 0.339 -13.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.758 2.163 -15.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.157 2.105 -14.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.968 3.279 -14.153 1.00 0.00 H new ATOM 349 N SER A 26 -7.470 1.124 -6.667 1.00 0.00 N ATOM 350 CA SER A 26 -7.309 1.913 -5.451 1.00 0.00 C ATOM 351 C SER A 26 -5.946 1.658 -4.815 1.00 0.00 C ATOM 352 O SER A 26 -5.338 2.562 -4.243 1.00 0.00 O ATOM 353 CB SER A 26 -8.421 1.583 -4.453 1.00 0.00 C ATOM 354 OG SER A 26 -9.700 1.796 -5.025 1.00 0.00 O ATOM 0 H SER A 26 -8.421 0.795 -6.833 1.00 0.00 H new ATOM 0 HA SER A 26 -7.373 2.967 -5.720 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.331 0.545 -4.133 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.310 2.202 -3.562 1.00 0.00 H new ATOM 0 HG SER A 26 -10.393 1.576 -4.368 1.00 0.00 H new ATOM 360 N SER A 27 -5.474 0.420 -4.919 1.00 0.00 N ATOM 361 CA SER A 27 -4.185 0.044 -4.351 1.00 0.00 C ATOM 362 C SER A 27 -3.050 0.362 -5.320 1.00 0.00 C ATOM 363 O SER A 27 -2.142 1.130 -5.000 1.00 0.00 O ATOM 364 CB SER A 27 -4.172 -1.446 -4.004 1.00 0.00 C ATOM 365 OG SER A 27 -4.642 -1.667 -2.685 1.00 0.00 O ATOM 0 H SER A 27 -5.965 -0.339 -5.391 1.00 0.00 H new ATOM 0 HA SER A 27 -4.035 0.623 -3.440 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.795 -1.993 -4.712 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.159 -1.837 -4.103 1.00 0.00 H new ATOM 0 HG SER A 27 -4.625 -2.627 -2.488 1.00 0.00 H new ATOM 371 N LEU A 28 -3.109 -0.234 -6.506 1.00 0.00 N ATOM 372 CA LEU A 28 -2.087 -0.016 -7.524 1.00 0.00 C ATOM 373 C LEU A 28 -1.890 1.474 -7.787 1.00 0.00 C ATOM 374 O LEU A 28 -0.782 1.995 -7.661 1.00 0.00 O ATOM 375 CB LEU A 28 -2.472 -0.728 -8.821 1.00 0.00 C ATOM 376 CG LEU A 28 -1.877 -0.150 -10.106 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.386 -0.442 -10.182 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.595 -0.710 -11.325 1.00 0.00 C ATOM 0 H LEU A 28 -3.854 -0.872 -6.786 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.148 -0.428 -7.156 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.170 -1.772 -8.742 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.558 -0.716 -8.910 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.014 0.931 -10.093 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.020 -0.023 -11.103 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.117 0.008 -9.326 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.225 -1.520 -10.172 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.159 -0.288 -12.230 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.489 -1.795 -11.343 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.652 -0.449 -11.276 1.00 0.00 H new ATOM 390 N ILE A 29 -2.973 2.153 -8.151 1.00 0.00 N ATOM 391 CA ILE A 29 -2.920 3.583 -8.428 1.00 0.00 C ATOM 392 C ILE A 29 -1.951 4.290 -7.486 1.00 0.00 C ATOM 393 O ILE A 29 -1.022 4.967 -7.928 1.00 0.00 O ATOM 394 CB ILE A 29 -4.310 4.234 -8.300 1.00 0.00 C ATOM 395 CG1 ILE A 29 -5.285 3.605 -9.297 1.00 0.00 C ATOM 396 CG2 ILE A 29 -4.213 5.736 -8.520 1.00 0.00 C ATOM 397 CD1 ILE A 29 -6.653 4.250 -9.293 1.00 0.00 C ATOM 0 H ILE A 29 -3.897 1.736 -8.261 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.570 3.692 -9.455 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.687 4.058 -7.292 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.862 3.675 -10.299 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.392 2.544 -9.069 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.203 6.182 -8.426 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.547 6.171 -7.774 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.819 5.933 -9.517 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.292 3.753 -10.024 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.096 4.157 -8.301 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -6.559 5.305 -9.551 1.00 0.00 H new ATOM 409 N CYS A 30 -2.173 4.126 -6.187 1.00 0.00 N ATOM 410 CA CYS A 30 -1.319 4.748 -5.181 1.00 0.00 C ATOM 411 C CYS A 30 0.149 4.425 -5.440 1.00 0.00 C ATOM 412 O CYS A 30 1.013 5.299 -5.351 1.00 0.00 O ATOM 413 CB CYS A 30 -1.718 4.277 -3.781 1.00 0.00 C ATOM 414 SG CYS A 30 -1.091 5.322 -2.445 1.00 0.00 S ATOM 0 H CYS A 30 -2.937 3.568 -5.805 1.00 0.00 H new ATOM 0 HA CYS A 30 -1.452 5.828 -5.244 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.806 4.239 -3.718 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.354 3.260 -3.634 1.00 0.00 H new ATOM 0 HG CYS A 30 -1.482 4.845 -1.301 1.00 0.00 H new ATOM 420 N HIS A 31 0.426 3.165 -5.758 1.00 0.00 N ATOM 421 CA HIS A 31 1.790 2.726 -6.029 1.00 0.00 C ATOM 422 C HIS A 31 2.327 3.375 -7.301 1.00 0.00 C ATOM 423 O HIS A 31 3.504 3.729 -7.380 1.00 0.00 O ATOM 424 CB HIS A 31 1.843 1.204 -6.158 1.00 0.00 C ATOM 425 CG HIS A 31 3.011 0.710 -6.955 1.00 0.00 C ATOM 426 ND1 HIS A 31 4.251 0.468 -6.403 1.00 0.00 N ATOM 427 CD2 HIS A 31 3.121 0.412 -8.271 1.00 0.00 C ATOM 428 CE1 HIS A 31 5.074 0.043 -7.345 1.00 0.00 C ATOM 429 NE2 HIS A 31 4.413 0.000 -8.488 1.00 0.00 N ATOM 0 H HIS A 31 -0.276 2.429 -5.834 1.00 0.00 H new ATOM 0 HA HIS A 31 2.417 3.034 -5.192 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.882 0.764 -5.161 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.922 0.855 -6.625 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.339 0.485 -9.012 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.111 -0.224 -7.205 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.799 -0.292 -9.386 1.00 0.00 H new ATOM 437 N ARG A 32 1.457 3.527 -8.295 1.00 0.00 N ATOM 438 CA ARG A 32 1.845 4.132 -9.564 1.00 0.00 C ATOM 439 C ARG A 32 2.405 5.535 -9.349 1.00 0.00 C ATOM 440 O ARG A 32 3.440 5.893 -9.911 1.00 0.00 O ATOM 441 CB ARG A 32 0.646 4.189 -10.513 1.00 0.00 C ATOM 442 CG ARG A 32 0.135 2.820 -10.931 1.00 0.00 C ATOM 443 CD ARG A 32 -0.554 2.873 -12.286 1.00 0.00 C ATOM 444 NE ARG A 32 -1.850 3.543 -12.215 1.00 0.00 N ATOM 445 CZ ARG A 32 -2.690 3.629 -13.241 1.00 0.00 C ATOM 446 NH1 ARG A 32 -2.372 3.089 -14.409 1.00 0.00 N ATOM 447 NH2 ARG A 32 -3.851 4.255 -13.099 1.00 0.00 N ATOM 0 H ARG A 32 0.480 3.240 -8.246 1.00 0.00 H new ATOM 0 HA ARG A 32 2.624 3.514 -10.010 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.163 4.738 -10.030 1.00 0.00 H new ATOM 0 HB3 ARG A 32 0.925 4.751 -11.404 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.967 2.117 -10.972 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.562 2.446 -10.181 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.086 3.395 -12.998 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.690 1.860 -12.663 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.125 3.968 -11.330 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.481 2.606 -14.522 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -3.019 3.156 -15.195 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -4.100 4.671 -12.201 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -4.495 4.320 -13.887 1.00 0.00 H new ATOM 461 N ARG A 33 1.714 6.324 -8.533 1.00 0.00 N ATOM 462 CA ARG A 33 2.141 7.688 -8.246 1.00 0.00 C ATOM 463 C ARG A 33 3.453 7.694 -7.467 1.00 0.00 C ATOM 464 O ARG A 33 4.305 8.558 -7.673 1.00 0.00 O ATOM 465 CB ARG A 33 1.062 8.427 -7.453 1.00 0.00 C ATOM 466 CG ARG A 33 -0.347 7.930 -7.733 1.00 0.00 C ATOM 467 CD ARG A 33 -1.373 9.040 -7.568 1.00 0.00 C ATOM 468 NE ARG A 33 -1.159 10.128 -8.519 1.00 0.00 N ATOM 469 CZ ARG A 33 -1.847 11.265 -8.502 1.00 0.00 C ATOM 470 NH1 ARG A 33 -2.787 11.461 -7.587 1.00 0.00 N ATOM 471 NH2 ARG A 33 -1.595 12.208 -9.401 1.00 0.00 N ATOM 0 H ARG A 33 0.856 6.042 -8.059 1.00 0.00 H new ATOM 0 HA ARG A 33 2.299 8.200 -9.195 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.270 8.323 -6.388 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.116 9.490 -7.686 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.399 7.533 -8.747 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.586 7.109 -7.057 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.374 8.631 -7.704 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.324 9.431 -6.552 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.443 10.009 -9.235 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.983 10.738 -6.894 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.314 12.334 -7.576 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.873 12.061 -10.106 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.124 13.080 -9.387 1.00 0.00 H new ATOM 485 N SER A 34 3.608 6.724 -6.571 1.00 0.00 N ATOM 486 CA SER A 34 4.814 6.620 -5.758 1.00 0.00 C ATOM 487 C SER A 34 6.064 6.691 -6.629 1.00 0.00 C ATOM 488 O SER A 34 6.990 7.451 -6.345 1.00 0.00 O ATOM 489 CB SER A 34 4.806 5.314 -4.961 1.00 0.00 C ATOM 490 OG SER A 34 5.706 5.377 -3.869 1.00 0.00 O ATOM 0 H SER A 34 2.914 5.999 -6.390 1.00 0.00 H new ATOM 0 HA SER A 34 4.829 7.460 -5.064 1.00 0.00 H new ATOM 0 HB2 SER A 34 3.799 5.114 -4.595 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.079 4.485 -5.614 1.00 0.00 H new ATOM 0 HG SER A 34 5.681 4.531 -3.375 1.00 0.00 H new ATOM 496 N HIS A 35 6.084 5.892 -7.691 1.00 0.00 N ATOM 497 CA HIS A 35 7.220 5.863 -8.605 1.00 0.00 C ATOM 498 C HIS A 35 7.806 7.260 -8.788 1.00 0.00 C ATOM 499 O HIS A 35 8.970 7.504 -8.467 1.00 0.00 O ATOM 500 CB HIS A 35 6.798 5.293 -9.960 1.00 0.00 C ATOM 501 CG HIS A 35 6.863 3.798 -10.027 1.00 0.00 C ATOM 502 ND1 HIS A 35 8.021 3.085 -9.799 1.00 0.00 N ATOM 503 CD2 HIS A 35 5.905 2.882 -10.299 1.00 0.00 C ATOM 504 CE1 HIS A 35 7.772 1.794 -9.928 1.00 0.00 C ATOM 505 NE2 HIS A 35 6.495 1.644 -10.231 1.00 0.00 N ATOM 0 H HIS A 35 5.326 5.256 -7.940 1.00 0.00 H new ATOM 0 HA HIS A 35 7.986 5.220 -8.172 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.780 5.614 -10.179 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.438 5.712 -10.736 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.928 3.491 -9.567 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.869 3.086 -10.527 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.490 0.997 -9.806 1.00 0.00 H new