USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 206 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 20:sc= -1.48 USER MOD Set 1.2: A 18 CYS SG : rot -53:sc= 0.747 USER MOD Set 1.3: A 20 LYS NZ :NH3+ -152:sc= 0 (180deg=0) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -3.64! K(o=-6.9!,f=-9.2) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -2.56 K(o=-6.9,f=-6) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -1.37 X(o=-1.4,f=-1.5!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 162:sc= -0.0192 (180deg=-0.183) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -9.711 -1.016 -6.312 1.00 0.00 N ATOM 125 CA PRO A 12 -10.003 0.174 -7.116 1.00 0.00 C ATOM 126 C PRO A 12 -8.743 0.958 -7.469 1.00 0.00 C ATOM 127 O PRO A 12 -8.661 1.574 -8.532 1.00 0.00 O ATOM 128 CB PRO A 12 -10.912 1.003 -6.206 1.00 0.00 C ATOM 129 CG PRO A 12 -10.559 0.571 -4.824 1.00 0.00 C ATOM 130 CD PRO A 12 -10.190 -0.883 -4.926 1.00 0.00 C ATOM 0 HA PRO A 12 -10.456 -0.082 -8.074 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.742 2.071 -6.343 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.964 0.818 -6.422 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.728 1.158 -4.432 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.399 0.714 -4.144 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.417 -1.153 -4.206 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.046 -1.530 -4.733 1.00 0.00 H new ATOM 138 N TYR A 13 -7.765 0.931 -6.571 1.00 0.00 N ATOM 139 CA TYR A 13 -6.510 1.642 -6.787 1.00 0.00 C ATOM 140 C TYR A 13 -5.326 0.823 -6.281 1.00 0.00 C ATOM 141 O TYR A 13 -5.375 0.247 -5.194 1.00 0.00 O ATOM 142 CB TYR A 13 -6.541 3.000 -6.085 1.00 0.00 C ATOM 143 CG TYR A 13 -7.801 3.792 -6.355 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.919 4.579 -7.494 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.872 3.752 -5.472 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.067 5.305 -7.744 1.00 0.00 C ATOM 147 CE2 TYR A 13 -10.025 4.474 -5.715 1.00 0.00 C ATOM 148 CZ TYR A 13 -10.118 5.249 -6.852 1.00 0.00 C ATOM 149 OH TYR A 13 -11.264 5.969 -7.098 1.00 0.00 O ATOM 0 H TYR A 13 -7.817 0.425 -5.687 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.390 1.797 -7.859 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.441 2.847 -5.010 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.679 3.585 -6.405 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.099 4.624 -8.196 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.803 3.146 -4.580 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.142 5.913 -8.633 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.849 4.432 -5.018 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.907 5.819 -6.374 1.00 0.00 H new ATOM 159 N ILE A 14 -4.264 0.776 -7.078 1.00 0.00 N ATOM 160 CA ILE A 14 -3.067 0.030 -6.712 1.00 0.00 C ATOM 161 C ILE A 14 -1.804 0.774 -7.132 1.00 0.00 C ATOM 162 O ILE A 14 -1.676 1.204 -8.279 1.00 0.00 O ATOM 163 CB ILE A 14 -3.059 -1.372 -7.351 1.00 0.00 C ATOM 164 CG1 ILE A 14 -4.280 -2.172 -6.892 1.00 0.00 C ATOM 165 CG2 ILE A 14 -1.775 -2.107 -6.999 1.00 0.00 C ATOM 166 CD1 ILE A 14 -4.456 -3.481 -7.629 1.00 0.00 C ATOM 0 H ILE A 14 -4.208 1.246 -7.982 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.081 -0.074 -5.627 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.106 -1.262 -8.434 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -4.192 -2.374 -5.825 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -5.175 -1.564 -7.028 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.784 -3.096 -7.458 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.919 -1.543 -7.370 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.700 -2.210 -5.916 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.340 -3.995 -7.252 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.576 -3.285 -8.695 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.578 -4.108 -7.472 1.00 0.00 H new ATOM 178 N CYS A 15 -0.872 0.923 -6.196 1.00 0.00 N ATOM 179 CA CYS A 15 0.382 1.615 -6.468 1.00 0.00 C ATOM 180 C CYS A 15 1.352 0.707 -7.220 1.00 0.00 C ATOM 181 O CYS A 15 2.227 0.085 -6.619 1.00 0.00 O ATOM 182 CB CYS A 15 1.020 2.091 -5.162 1.00 0.00 C ATOM 183 SG CYS A 15 2.420 3.234 -5.391 1.00 0.00 S ATOM 0 H CYS A 15 -0.962 0.573 -5.242 1.00 0.00 H new ATOM 0 HA CYS A 15 0.162 2.480 -7.093 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.259 2.583 -4.556 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.362 1.222 -4.600 1.00 0.00 H new ATOM 0 HG CYS A 15 2.360 3.761 -6.578 1.00 0.00 H new ATOM 188 N ALA A 16 1.188 0.637 -8.537 1.00 0.00 N ATOM 189 CA ALA A 16 2.050 -0.192 -9.370 1.00 0.00 C ATOM 190 C ALA A 16 3.515 -0.027 -8.980 1.00 0.00 C ATOM 191 O ALA A 16 4.270 -0.998 -8.943 1.00 0.00 O ATOM 192 CB ALA A 16 1.851 0.150 -10.839 1.00 0.00 C ATOM 0 H ALA A 16 0.467 1.144 -9.050 1.00 0.00 H new ATOM 0 HA ALA A 16 1.774 -1.234 -9.210 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.501 -0.477 -11.450 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.812 -0.027 -11.116 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.098 1.199 -11.005 1.00 0.00 H new ATOM 198 N GLU A 17 3.910 1.209 -8.692 1.00 0.00 N ATOM 199 CA GLU A 17 5.286 1.501 -8.307 1.00 0.00 C ATOM 200 C GLU A 17 5.834 0.416 -7.384 1.00 0.00 C ATOM 201 O GLU A 17 6.802 -0.268 -7.718 1.00 0.00 O ATOM 202 CB GLU A 17 5.367 2.863 -7.614 1.00 0.00 C ATOM 203 CG GLU A 17 5.451 4.033 -8.581 1.00 0.00 C ATOM 204 CD GLU A 17 6.795 4.118 -9.277 1.00 0.00 C ATOM 205 OE1 GLU A 17 7.466 3.072 -9.401 1.00 0.00 O ATOM 206 OE2 GLU A 17 7.177 5.230 -9.698 1.00 0.00 O ATOM 0 H GLU A 17 3.297 2.024 -8.718 1.00 0.00 H new ATOM 0 HA GLU A 17 5.892 1.525 -9.212 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.491 2.990 -6.978 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.240 2.878 -6.962 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.664 3.939 -9.329 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.267 4.961 -8.040 1.00 0.00 H new ATOM 213 N CYS A 18 5.208 0.264 -6.222 1.00 0.00 N ATOM 214 CA CYS A 18 5.632 -0.736 -5.250 1.00 0.00 C ATOM 215 C CYS A 18 4.724 -1.961 -5.298 1.00 0.00 C ATOM 216 O CYS A 18 5.196 -3.096 -5.349 1.00 0.00 O ATOM 217 CB CYS A 18 5.629 -0.141 -3.840 1.00 0.00 C ATOM 218 SG CYS A 18 4.092 0.735 -3.406 1.00 0.00 S ATOM 0 H CYS A 18 4.405 0.821 -5.931 1.00 0.00 H new ATOM 0 HA CYS A 18 6.645 -1.046 -5.504 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.794 -0.942 -3.119 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.467 0.550 -3.747 1.00 0.00 H new ATOM 0 HG CYS A 18 3.828 1.625 -4.316 1.00 0.00 H new ATOM 223 N GLY A 19 3.416 -1.722 -5.281 1.00 0.00 N ATOM 224 CA GLY A 19 2.461 -2.815 -5.323 1.00 0.00 C ATOM 225 C GLY A 19 1.535 -2.823 -4.123 1.00 0.00 C ATOM 226 O GLY A 19 1.310 -3.867 -3.510 1.00 0.00 O ATOM 0 H GLY A 19 3.001 -0.791 -5.239 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.868 -2.741 -6.235 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.999 -3.762 -5.369 1.00 0.00 H new ATOM 230 N LYS A 20 0.998 -1.656 -3.785 1.00 0.00 N ATOM 231 CA LYS A 20 0.092 -1.531 -2.650 1.00 0.00 C ATOM 232 C LYS A 20 -1.352 -1.382 -3.120 1.00 0.00 C ATOM 233 O LYS A 20 -1.609 -1.148 -4.300 1.00 0.00 O ATOM 234 CB LYS A 20 0.484 -0.330 -1.787 1.00 0.00 C ATOM 235 CG LYS A 20 1.476 -0.669 -0.687 1.00 0.00 C ATOM 236 CD LYS A 20 2.041 0.585 -0.041 1.00 0.00 C ATOM 237 CE LYS A 20 3.315 0.285 0.735 1.00 0.00 C ATOM 238 NZ LYS A 20 3.553 1.281 1.816 1.00 0.00 N ATOM 0 H LYS A 20 1.175 -0.783 -4.281 1.00 0.00 H new ATOM 0 HA LYS A 20 0.170 -2.440 -2.054 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.913 0.442 -2.426 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.415 0.092 -1.337 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.986 -1.281 0.071 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.290 -1.265 -1.100 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.248 1.330 -0.809 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.298 1.017 0.630 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.250 -0.713 1.169 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.164 0.281 0.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.574 1.358 1.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.183 2.207 1.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.069 0.974 2.684 1.00 0.00 H new ATOM 252 N ALA A 21 -2.290 -1.520 -2.188 1.00 0.00 N ATOM 253 CA ALA A 21 -3.707 -1.397 -2.507 1.00 0.00 C ATOM 254 C ALA A 21 -4.390 -0.384 -1.594 1.00 0.00 C ATOM 255 O ALA A 21 -4.315 -0.488 -0.370 1.00 0.00 O ATOM 256 CB ALA A 21 -4.391 -2.752 -2.400 1.00 0.00 C ATOM 0 H ALA A 21 -2.094 -1.717 -1.207 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.793 -1.038 -3.533 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.449 -2.646 -2.641 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.928 -3.449 -3.098 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.287 -3.133 -1.384 1.00 0.00 H new ATOM 262 N PHE A 22 -5.055 0.595 -2.198 1.00 0.00 N ATOM 263 CA PHE A 22 -5.749 1.629 -1.438 1.00 0.00 C ATOM 264 C PHE A 22 -7.245 1.614 -1.742 1.00 0.00 C ATOM 265 O PHE A 22 -7.698 0.926 -2.658 1.00 0.00 O ATOM 266 CB PHE A 22 -5.166 3.006 -1.759 1.00 0.00 C ATOM 267 CG PHE A 22 -3.741 3.172 -1.316 1.00 0.00 C ATOM 268 CD1 PHE A 22 -2.723 2.462 -1.932 1.00 0.00 C ATOM 269 CD2 PHE A 22 -3.418 4.037 -0.283 1.00 0.00 C ATOM 270 CE1 PHE A 22 -1.411 2.611 -1.526 1.00 0.00 C ATOM 271 CE2 PHE A 22 -2.107 4.192 0.127 1.00 0.00 C ATOM 272 CZ PHE A 22 -1.102 3.478 -0.496 1.00 0.00 C ATOM 0 H PHE A 22 -5.128 0.694 -3.210 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.609 1.422 -0.377 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.226 3.175 -2.834 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.778 3.771 -1.281 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.958 1.784 -2.739 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.200 4.597 0.208 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.627 2.050 -2.014 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.869 4.870 0.933 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.077 3.597 -0.178 1.00 0.00 H new ATOM 282 N THR A 23 -8.008 2.377 -0.965 1.00 0.00 N ATOM 283 CA THR A 23 -9.452 2.451 -1.149 1.00 0.00 C ATOM 284 C THR A 23 -9.860 3.782 -1.770 1.00 0.00 C ATOM 285 O THR A 23 -10.544 3.815 -2.794 1.00 0.00 O ATOM 286 CB THR A 23 -10.198 2.272 0.187 1.00 0.00 C ATOM 287 OG1 THR A 23 -9.783 1.056 0.820 1.00 0.00 O ATOM 288 CG2 THR A 23 -11.703 2.247 -0.032 1.00 0.00 C ATOM 0 H THR A 23 -7.650 2.952 -0.203 1.00 0.00 H new ATOM 0 HA THR A 23 -9.727 1.639 -1.823 1.00 0.00 H new ATOM 0 HB THR A 23 -9.955 3.118 0.830 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.260 0.950 1.669 1.00 0.00 H new ATOM 0 HG21 THR A 23 -12.208 2.120 0.926 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.020 3.185 -0.488 1.00 0.00 H new ATOM 0 HG23 THR A 23 -11.961 1.418 -0.691 1.00 0.00 H new ATOM 296 N ILE A 24 -9.435 4.875 -1.147 1.00 0.00 N ATOM 297 CA ILE A 24 -9.755 6.209 -1.641 1.00 0.00 C ATOM 298 C ILE A 24 -8.635 6.753 -2.521 1.00 0.00 C ATOM 299 O ILE A 24 -7.500 6.910 -2.072 1.00 0.00 O ATOM 300 CB ILE A 24 -10.007 7.193 -0.484 1.00 0.00 C ATOM 301 CG1 ILE A 24 -10.905 6.550 0.575 1.00 0.00 C ATOM 302 CG2 ILE A 24 -10.632 8.478 -1.007 1.00 0.00 C ATOM 303 CD1 ILE A 24 -11.006 7.355 1.852 1.00 0.00 C ATOM 0 H ILE A 24 -8.868 4.864 -0.299 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.666 6.116 -2.232 1.00 0.00 H new ATOM 0 HB ILE A 24 -9.051 7.439 -0.022 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -11.904 6.416 0.160 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -10.522 5.557 0.810 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -10.804 9.163 -0.177 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -9.959 8.943 -1.728 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.581 8.250 -1.492 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -11.658 6.839 2.557 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -10.015 7.467 2.291 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -11.418 8.339 1.630 1.00 0.00 H new ATOM 315 N ARG A 25 -8.962 7.039 -3.777 1.00 0.00 N ATOM 316 CA ARG A 25 -7.984 7.566 -4.720 1.00 0.00 C ATOM 317 C ARG A 25 -6.986 8.480 -4.015 1.00 0.00 C ATOM 318 O ARG A 25 -5.778 8.375 -4.224 1.00 0.00 O ATOM 319 CB ARG A 25 -8.687 8.330 -5.843 1.00 0.00 C ATOM 320 CG ARG A 25 -7.753 9.210 -6.659 1.00 0.00 C ATOM 321 CD ARG A 25 -8.286 9.435 -8.065 1.00 0.00 C ATOM 322 NE ARG A 25 -7.344 10.182 -8.894 1.00 0.00 N ATOM 323 CZ ARG A 25 -6.336 9.619 -9.551 1.00 0.00 C ATOM 324 NH1 ARG A 25 -6.139 8.310 -9.475 1.00 0.00 N ATOM 325 NH2 ARG A 25 -5.521 10.367 -10.285 1.00 0.00 N ATOM 0 H ARG A 25 -9.897 6.914 -4.165 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.439 6.724 -5.148 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.173 7.616 -6.508 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.473 8.950 -5.412 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.627 10.170 -6.159 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.768 8.746 -6.712 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.495 8.472 -8.532 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.231 9.976 -8.012 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.467 11.192 -8.973 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.762 7.732 -8.911 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.364 7.881 -9.981 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.669 11.374 -10.345 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.747 9.934 -10.789 1.00 0.00 H new ATOM 339 N SER A 26 -7.501 9.376 -3.180 1.00 0.00 N ATOM 340 CA SER A 26 -6.656 10.312 -2.447 1.00 0.00 C ATOM 341 C SER A 26 -5.706 9.569 -1.513 1.00 0.00 C ATOM 342 O SER A 26 -4.500 9.811 -1.515 1.00 0.00 O ATOM 343 CB SER A 26 -7.517 11.290 -1.645 1.00 0.00 C ATOM 344 OG SER A 26 -8.192 12.196 -2.501 1.00 0.00 O ATOM 0 H SER A 26 -8.499 9.474 -2.994 1.00 0.00 H new ATOM 0 HA SER A 26 -6.063 10.871 -3.171 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.244 10.736 -1.051 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.889 11.844 -0.947 1.00 0.00 H new ATOM 0 HG SER A 26 -8.737 12.809 -1.964 1.00 0.00 H new ATOM 350 N ASN A 27 -6.260 8.662 -0.714 1.00 0.00 N ATOM 351 CA ASN A 27 -5.463 7.883 0.226 1.00 0.00 C ATOM 352 C ASN A 27 -4.231 7.299 -0.458 1.00 0.00 C ATOM 353 O ASN A 27 -3.245 6.961 0.198 1.00 0.00 O ATOM 354 CB ASN A 27 -6.306 6.759 0.831 1.00 0.00 C ATOM 355 CG ASN A 27 -5.624 6.098 2.014 1.00 0.00 C ATOM 356 OD1 ASN A 27 -4.413 6.224 2.197 1.00 0.00 O ATOM 357 ND2 ASN A 27 -6.402 5.389 2.825 1.00 0.00 N ATOM 0 H ASN A 27 -7.257 8.449 -0.699 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.132 8.549 1.023 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -7.269 7.160 1.148 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -6.509 6.009 0.067 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.000 4.922 3.638 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.401 5.312 2.635 1.00 0.00 H new ATOM 364 N LEU A 28 -4.294 7.184 -1.780 1.00 0.00 N ATOM 365 CA LEU A 28 -3.183 6.642 -2.555 1.00 0.00 C ATOM 366 C LEU A 28 -2.207 7.744 -2.952 1.00 0.00 C ATOM 367 O LEU A 28 -0.992 7.541 -2.948 1.00 0.00 O ATOM 368 CB LEU A 28 -3.706 5.933 -3.805 1.00 0.00 C ATOM 369 CG LEU A 28 -2.665 5.608 -4.877 1.00 0.00 C ATOM 370 CD1 LEU A 28 -1.726 4.513 -4.395 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.346 5.196 -6.174 1.00 0.00 C ATOM 0 H LEU A 28 -5.103 7.459 -2.338 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.654 5.922 -1.931 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.184 5.003 -3.498 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.479 6.556 -4.255 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.076 6.505 -5.068 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.992 4.295 -5.171 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.212 4.845 -3.493 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.300 3.613 -4.175 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.590 4.968 -6.926 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.960 4.313 -5.998 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.976 6.011 -6.529 1.00 0.00 H new ATOM 383 N ILE A 29 -2.745 8.910 -3.292 1.00 0.00 N ATOM 384 CA ILE A 29 -1.921 10.045 -3.688 1.00 0.00 C ATOM 385 C ILE A 29 -0.917 10.402 -2.598 1.00 0.00 C ATOM 386 O ILE A 29 0.274 10.564 -2.864 1.00 0.00 O ATOM 387 CB ILE A 29 -2.782 11.283 -4.004 1.00 0.00 C ATOM 388 CG1 ILE A 29 -3.859 10.934 -5.033 1.00 0.00 C ATOM 389 CG2 ILE A 29 -1.907 12.421 -4.509 1.00 0.00 C ATOM 390 CD1 ILE A 29 -3.308 10.309 -6.296 1.00 0.00 C ATOM 0 H ILE A 29 -3.748 9.094 -3.301 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.385 9.747 -4.589 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.275 11.608 -3.088 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.574 10.248 -4.580 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.407 11.839 -5.294 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.529 13.289 -4.728 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.175 12.683 -3.746 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.390 12.107 -5.416 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.127 10.088 -6.980 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.615 11.002 -6.772 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.784 9.386 -6.047 1.00 0.00 H new ATOM 402 N LYS A 30 -1.405 10.522 -1.368 1.00 0.00 N ATOM 403 CA LYS A 30 -0.551 10.857 -0.235 1.00 0.00 C ATOM 404 C LYS A 30 0.562 9.826 -0.068 1.00 0.00 C ATOM 405 O LYS A 30 1.554 10.074 0.618 1.00 0.00 O ATOM 406 CB LYS A 30 -1.380 10.939 1.049 1.00 0.00 C ATOM 407 CG LYS A 30 -0.819 11.910 2.074 1.00 0.00 C ATOM 408 CD LYS A 30 -1.162 11.482 3.491 1.00 0.00 C ATOM 409 CE LYS A 30 -0.314 10.301 3.938 1.00 0.00 C ATOM 410 NZ LYS A 30 1.029 10.732 4.417 1.00 0.00 N ATOM 0 H LYS A 30 -2.388 10.392 -1.130 1.00 0.00 H new ATOM 0 HA LYS A 30 -0.097 11.828 -0.430 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.397 11.238 0.796 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.441 9.947 1.496 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.264 11.972 1.963 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.217 12.908 1.888 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -1.009 12.319 4.172 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.217 11.215 3.546 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.829 9.765 4.735 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.197 9.603 3.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.576 9.898 4.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.531 11.221 3.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.919 11.378 5.225 1.00 0.00 H new ATOM 424 N HIS A 31 0.390 8.670 -0.701 1.00 0.00 N ATOM 425 CA HIS A 31 1.381 7.602 -0.624 1.00 0.00 C ATOM 426 C HIS A 31 2.353 7.677 -1.798 1.00 0.00 C ATOM 427 O HIS A 31 3.554 7.867 -1.609 1.00 0.00 O ATOM 428 CB HIS A 31 0.691 6.238 -0.605 1.00 0.00 C ATOM 429 CG HIS A 31 1.579 5.111 -1.035 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.439 4.461 -0.176 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.737 4.519 -2.242 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.088 3.518 -0.836 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.680 3.533 -2.092 1.00 0.00 N ATOM 0 H HIS A 31 -0.425 8.449 -1.272 1.00 0.00 H new ATOM 0 HA HIS A 31 1.945 7.729 0.300 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.327 6.038 0.403 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.181 6.272 -1.258 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.218 4.775 -3.154 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.826 2.849 -0.419 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.012 2.913 -2.831 1.00 0.00 H new ATOM 441 N GLN A 32 1.824 7.527 -3.008 1.00 0.00 N ATOM 442 CA GLN A 32 2.646 7.577 -4.212 1.00 0.00 C ATOM 443 C GLN A 32 3.694 8.680 -4.110 1.00 0.00 C ATOM 444 O GLN A 32 4.755 8.603 -4.730 1.00 0.00 O ATOM 445 CB GLN A 32 1.769 7.802 -5.445 1.00 0.00 C ATOM 446 CG GLN A 32 0.891 6.611 -5.793 1.00 0.00 C ATOM 447 CD GLN A 32 0.226 6.752 -7.148 1.00 0.00 C ATOM 448 OE1 GLN A 32 0.402 5.910 -8.029 1.00 0.00 O ATOM 449 NE2 GLN A 32 -0.543 7.820 -7.322 1.00 0.00 N ATOM 0 H GLN A 32 0.831 7.370 -3.181 1.00 0.00 H new ATOM 0 HA GLN A 32 3.160 6.621 -4.311 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.135 8.673 -5.276 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.408 8.033 -6.297 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.495 5.704 -5.782 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.125 6.493 -5.027 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.661 8.493 -6.564 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.016 7.968 -8.213 1.00 0.00 H new ATOM 458 N LYS A 33 3.389 9.708 -3.325 1.00 0.00 N ATOM 459 CA LYS A 33 4.305 10.828 -3.140 1.00 0.00 C ATOM 460 C LYS A 33 5.688 10.338 -2.724 1.00 0.00 C ATOM 461 O LYS A 33 6.703 10.799 -3.246 1.00 0.00 O ATOM 462 CB LYS A 33 3.756 11.794 -2.088 1.00 0.00 C ATOM 463 CG LYS A 33 3.903 11.288 -0.663 1.00 0.00 C ATOM 464 CD LYS A 33 3.321 12.270 0.340 1.00 0.00 C ATOM 465 CE LYS A 33 3.884 12.041 1.735 1.00 0.00 C ATOM 466 NZ LYS A 33 5.307 12.465 1.835 1.00 0.00 N ATOM 0 H LYS A 33 2.514 9.789 -2.807 1.00 0.00 H new ATOM 0 HA LYS A 33 4.396 11.351 -4.092 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.271 12.750 -2.180 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.701 11.979 -2.292 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.401 10.325 -0.564 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.957 11.122 -0.442 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.539 13.289 0.021 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.236 12.168 0.363 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.289 12.593 2.462 1.00 0.00 H new ATOM 0 HE3 LYS A 33 3.801 10.985 1.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 5.564 12.584 2.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.916 11.740 1.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 5.436 13.367 1.335 1.00 0.00 H new ATOM 480 N ILE A 34 5.720 9.400 -1.783 1.00 0.00 N ATOM 481 CA ILE A 34 6.978 8.846 -1.300 1.00 0.00 C ATOM 482 C ILE A 34 7.898 8.478 -2.459 1.00 0.00 C ATOM 483 O ILE A 34 9.122 8.552 -2.342 1.00 0.00 O ATOM 484 CB ILE A 34 6.746 7.599 -0.427 1.00 0.00 C ATOM 485 CG1 ILE A 34 6.330 6.411 -1.298 1.00 0.00 C ATOM 486 CG2 ILE A 34 5.690 7.881 0.631 1.00 0.00 C ATOM 487 CD1 ILE A 34 6.338 5.090 -0.561 1.00 0.00 C ATOM 0 H ILE A 34 4.889 9.008 -1.340 1.00 0.00 H new ATOM 0 HA ILE A 34 7.451 9.619 -0.695 1.00 0.00 H new ATOM 0 HB ILE A 34 7.679 7.348 0.077 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.330 6.592 -1.692 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.002 6.345 -2.153 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.538 6.990 1.240 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.022 8.702 1.267 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.753 8.154 0.146 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.033 4.293 -1.239 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.343 4.886 -0.190 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.644 5.137 0.278 1.00 0.00 H new ATOM 499 N HIS A 35 7.301 8.084 -3.579 1.00 0.00 N ATOM 500 CA HIS A 35 8.067 7.706 -4.762 1.00 0.00 C ATOM 501 C HIS A 35 8.544 8.943 -5.517 1.00 0.00 C ATOM 502 O HIS A 35 9.617 8.940 -6.121 1.00 0.00 O ATOM 503 CB HIS A 35 7.222 6.826 -5.683 1.00 0.00 C ATOM 504 CG HIS A 35 6.764 5.553 -5.040 1.00 0.00 C ATOM 505 ND1 HIS A 35 7.402 4.345 -5.225 1.00 0.00 N ATOM 506 CD2 HIS A 35 5.724 5.305 -4.210 1.00 0.00 C ATOM 507 CE1 HIS A 35 6.774 3.408 -4.537 1.00 0.00 C ATOM 508 NE2 HIS A 35 5.752 3.965 -3.911 1.00 0.00 N ATOM 0 H HIS A 35 6.290 8.018 -3.693 1.00 0.00 H new ATOM 0 HA HIS A 35 8.940 7.142 -4.435 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.350 7.391 -6.013 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.801 6.585 -6.574 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.006 6.027 -3.850 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.049 2.365 -4.494 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.092 3.479 -3.305 1.00 0.00 H new ATOM 516 N THR A 36 7.739 10.001 -5.480 1.00 0.00 N ATOM 517 CA THR A 36 8.078 11.243 -6.163 1.00 0.00 C ATOM 518 C THR A 36 9.215 11.968 -5.452 1.00 0.00 C ATOM 519 O THR A 36 10.009 12.667 -6.082 1.00 0.00 O ATOM 520 CB THR A 36 6.861 12.184 -6.253 1.00 0.00 C ATOM 521 OG1 THR A 36 5.739 11.482 -6.799 1.00 0.00 O ATOM 522 CG2 THR A 36 7.177 13.395 -7.117 1.00 0.00 C ATOM 0 H THR A 36 6.848 10.022 -4.984 1.00 0.00 H new ATOM 0 HA THR A 36 8.396 10.974 -7.170 1.00 0.00 H new ATOM 0 HB THR A 36 6.620 12.528 -5.247 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.969 12.086 -6.851 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.303 14.045 -7.166 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.013 13.943 -6.683 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.441 13.066 -8.122 1.00 0.00 H new