USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 174 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 152:sc= -0.239 USER MOD Set 1.2: A 18 CYS SG : rot -43:sc= -0.407 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.62! K(o=-5.4!,f=-9.4) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3.1! C(o=-5.4!,f=-11!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.028) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : 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 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot -52:sc= 0.72 USER MOD ----------------------------------------------------------------- ATOM 134 N TYR A 13 -5.815 -3.734 2.447 1.00 0.00 N ATOM 135 CA TYR A 13 -4.796 -2.869 1.863 1.00 0.00 C ATOM 136 C TYR A 13 -5.434 -1.680 1.151 1.00 0.00 C ATOM 137 O TYR A 13 -6.501 -1.801 0.551 1.00 0.00 O ATOM 138 CB TYR A 13 -3.928 -3.659 0.882 1.00 0.00 C ATOM 139 CG TYR A 13 -3.630 -5.070 1.338 1.00 0.00 C ATOM 140 CD1 TYR A 13 -3.007 -5.310 2.556 1.00 0.00 C ATOM 141 CD2 TYR A 13 -3.972 -6.162 0.551 1.00 0.00 C ATOM 142 CE1 TYR A 13 -2.732 -6.597 2.976 1.00 0.00 C ATOM 143 CE2 TYR A 13 -3.702 -7.453 0.963 1.00 0.00 C ATOM 144 CZ TYR A 13 -3.081 -7.665 2.176 1.00 0.00 C ATOM 145 OH TYR A 13 -2.810 -8.949 2.592 1.00 0.00 O ATOM 0 HA TYR A 13 -4.169 -2.492 2.671 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.430 -3.697 -0.085 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.988 -3.128 0.733 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.733 -4.476 3.185 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.458 -5.999 -0.400 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.246 -6.766 3.926 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.976 -8.291 0.339 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.120 -9.585 1.914 1.00 0.00 H new ATOM 155 N GLY A 14 -4.771 -0.530 1.224 1.00 0.00 N ATOM 156 CA GLY A 14 -5.286 0.665 0.582 1.00 0.00 C ATOM 157 C GLY A 14 -4.416 1.880 0.835 1.00 0.00 C ATOM 158 O GLY A 14 -4.052 2.166 1.976 1.00 0.00 O ATOM 0 H GLY A 14 -3.886 -0.405 1.716 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.361 0.493 -0.492 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.295 0.862 0.945 1.00 0.00 H new ATOM 162 N CYS A 15 -4.078 2.596 -0.233 1.00 0.00 N ATOM 163 CA CYS A 15 -3.243 3.786 -0.123 1.00 0.00 C ATOM 164 C CYS A 15 -4.061 4.983 0.353 1.00 0.00 C ATOM 165 O CYS A 15 -5.070 5.340 -0.255 1.00 0.00 O ATOM 166 CB CYS A 15 -2.591 4.103 -1.470 1.00 0.00 C ATOM 167 SG CYS A 15 -1.991 5.816 -1.621 1.00 0.00 S ATOM 0 H CYS A 15 -4.370 2.372 -1.184 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.464 3.586 0.612 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.755 3.421 -1.626 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.312 3.910 -2.265 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.993 5.854 -2.453 1.00 0.00 H new ATOM 172 N SER A 16 -3.618 5.599 1.444 1.00 0.00 N ATOM 173 CA SER A 16 -4.310 6.754 2.005 1.00 0.00 C ATOM 174 C SER A 16 -3.568 8.045 1.674 1.00 0.00 C ATOM 175 O SER A 16 -3.383 8.904 2.535 1.00 0.00 O ATOM 176 CB SER A 16 -4.449 6.606 3.521 1.00 0.00 C ATOM 177 OG SER A 16 -5.360 5.571 3.851 1.00 0.00 O ATOM 0 H SER A 16 -2.783 5.318 1.957 1.00 0.00 H new ATOM 0 HA SER A 16 -5.304 6.802 1.560 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.475 6.391 3.959 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.791 7.547 3.952 1.00 0.00 H new ATOM 0 HG SER A 16 -5.430 5.495 4.826 1.00 0.00 H new ATOM 183 N GLU A 17 -3.146 8.173 0.420 1.00 0.00 N ATOM 184 CA GLU A 17 -2.423 9.359 -0.024 1.00 0.00 C ATOM 185 C GLU A 17 -3.068 9.954 -1.273 1.00 0.00 C ATOM 186 O GLU A 17 -3.393 11.141 -1.313 1.00 0.00 O ATOM 187 CB GLU A 17 -0.959 9.015 -0.308 1.00 0.00 C ATOM 188 CG GLU A 17 -0.082 9.015 0.933 1.00 0.00 C ATOM 189 CD GLU A 17 0.158 10.410 1.477 1.00 0.00 C ATOM 190 OE1 GLU A 17 -0.675 11.302 1.212 1.00 0.00 O ATOM 191 OE2 GLU A 17 1.180 10.611 2.166 1.00 0.00 O ATOM 0 H GLU A 17 -3.292 7.471 -0.306 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.467 10.099 0.775 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.910 8.032 -0.777 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.559 9.731 -1.025 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.550 8.404 1.704 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.876 8.551 0.697 1.00 0.00 H new ATOM 198 N CYS A 18 -3.250 9.120 -2.292 1.00 0.00 N ATOM 199 CA CYS A 18 -3.855 9.561 -3.543 1.00 0.00 C ATOM 200 C CYS A 18 -5.210 8.894 -3.756 1.00 0.00 C ATOM 201 O CYS A 18 -6.192 9.553 -4.094 1.00 0.00 O ATOM 202 CB CYS A 18 -2.928 9.248 -4.720 1.00 0.00 C ATOM 203 SG CYS A 18 -2.625 7.470 -4.974 1.00 0.00 S ATOM 0 H CYS A 18 -2.987 8.135 -2.275 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.006 10.639 -3.485 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.359 9.666 -5.630 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.973 9.749 -4.560 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.427 6.895 -3.825 1.00 0.00 H new ATOM 208 N GLY A 19 -5.255 7.580 -3.557 1.00 0.00 N ATOM 209 CA GLY A 19 -6.494 6.845 -3.732 1.00 0.00 C ATOM 210 C GLY A 19 -6.343 5.672 -4.680 1.00 0.00 C ATOM 211 O GLY A 19 -7.046 5.583 -5.686 1.00 0.00 O ATOM 0 H GLY A 19 -4.455 7.012 -3.278 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.838 6.483 -2.763 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.262 7.519 -4.112 1.00 0.00 H new ATOM 215 N LYS A 20 -5.422 4.769 -4.359 1.00 0.00 N ATOM 216 CA LYS A 20 -5.180 3.595 -5.189 1.00 0.00 C ATOM 217 C LYS A 20 -5.114 2.331 -4.338 1.00 0.00 C ATOM 218 O LYS A 20 -4.633 2.358 -3.206 1.00 0.00 O ATOM 219 CB LYS A 20 -3.878 3.761 -5.975 1.00 0.00 C ATOM 220 CG LYS A 20 -4.042 4.548 -7.264 1.00 0.00 C ATOM 221 CD LYS A 20 -2.710 4.747 -7.969 1.00 0.00 C ATOM 222 CE LYS A 20 -2.755 5.934 -8.919 1.00 0.00 C ATOM 223 NZ LYS A 20 -3.762 5.743 -9.999 1.00 0.00 N ATOM 0 H LYS A 20 -4.831 4.828 -3.530 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.010 3.498 -5.888 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.144 4.262 -5.344 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.477 2.775 -6.210 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.731 4.024 -7.926 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.487 5.518 -7.045 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.925 4.901 -7.229 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.452 3.845 -8.524 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.991 6.839 -8.359 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.770 6.081 -9.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.726 6.550 -10.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.552 4.866 -10.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.712 5.679 -9.581 1.00 0.00 H new ATOM 237 N ALA A 21 -5.600 1.224 -4.891 1.00 0.00 N ATOM 238 CA ALA A 21 -5.593 -0.050 -4.183 1.00 0.00 C ATOM 239 C ALA A 21 -4.819 -1.107 -4.964 1.00 0.00 C ATOM 240 O ALA A 21 -4.443 -0.891 -6.116 1.00 0.00 O ATOM 241 CB ALA A 21 -7.018 -0.519 -3.927 1.00 0.00 C ATOM 0 H ALA A 21 -6.003 1.184 -5.827 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.093 0.097 -3.226 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.998 -1.472 -3.398 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.542 0.221 -3.322 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -7.537 -0.643 -4.878 1.00 0.00 H new ATOM 247 N PHE A 22 -4.583 -2.250 -4.328 1.00 0.00 N ATOM 248 CA PHE A 22 -3.851 -3.340 -4.963 1.00 0.00 C ATOM 249 C PHE A 22 -4.264 -4.686 -4.375 1.00 0.00 C ATOM 250 O PHE A 22 -4.506 -4.804 -3.174 1.00 0.00 O ATOM 251 CB PHE A 22 -2.344 -3.137 -4.793 1.00 0.00 C ATOM 252 CG PHE A 22 -1.866 -1.788 -5.246 1.00 0.00 C ATOM 253 CD1 PHE A 22 -1.869 -0.709 -4.377 1.00 0.00 C ATOM 254 CD2 PHE A 22 -1.413 -1.598 -6.542 1.00 0.00 C ATOM 255 CE1 PHE A 22 -1.429 0.534 -4.790 1.00 0.00 C ATOM 256 CE2 PHE A 22 -0.972 -0.357 -6.961 1.00 0.00 C ATOM 257 CZ PHE A 22 -0.981 0.711 -6.085 1.00 0.00 C ATOM 0 H PHE A 22 -4.888 -2.445 -3.374 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.093 -3.338 -6.026 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.083 -3.272 -3.743 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.816 -3.908 -5.354 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.220 -0.841 -3.364 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.405 -2.429 -7.232 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.435 1.366 -4.102 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.620 -0.222 -7.973 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.639 1.682 -6.412 1.00 0.00 H new ATOM 267 N SER A 23 -4.343 -5.700 -5.232 1.00 0.00 N ATOM 268 CA SER A 23 -4.730 -7.037 -4.800 1.00 0.00 C ATOM 269 C SER A 23 -3.535 -7.790 -4.224 1.00 0.00 C ATOM 270 O SER A 23 -3.366 -8.986 -4.465 1.00 0.00 O ATOM 271 CB SER A 23 -5.326 -7.822 -5.971 1.00 0.00 C ATOM 272 OG SER A 23 -6.579 -7.285 -6.359 1.00 0.00 O ATOM 0 H SER A 23 -4.144 -5.620 -6.229 1.00 0.00 H new ATOM 0 HA SER A 23 -5.483 -6.935 -4.019 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.639 -7.798 -6.817 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.447 -8.868 -5.688 1.00 0.00 H new ATOM 0 HG SER A 23 -6.938 -7.802 -7.110 1.00 0.00 H new ATOM 278 N SER A 24 -2.708 -7.081 -3.462 1.00 0.00 N ATOM 279 CA SER A 24 -1.525 -7.680 -2.855 1.00 0.00 C ATOM 280 C SER A 24 -0.828 -6.688 -1.929 1.00 0.00 C ATOM 281 O SER A 24 -0.540 -5.556 -2.317 1.00 0.00 O ATOM 282 CB SER A 24 -0.554 -8.154 -3.938 1.00 0.00 C ATOM 283 OG SER A 24 0.198 -9.271 -3.496 1.00 0.00 O ATOM 0 H SER A 24 -2.835 -6.091 -3.250 1.00 0.00 H new ATOM 0 HA SER A 24 -1.845 -8.538 -2.264 1.00 0.00 H new ATOM 0 HB2 SER A 24 -1.109 -8.419 -4.838 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.120 -7.341 -4.207 1.00 0.00 H new ATOM 0 HG SER A 24 0.810 -9.556 -4.207 1.00 0.00 H new ATOM 289 N LYS A 25 -0.561 -7.121 -0.702 1.00 0.00 N ATOM 290 CA LYS A 25 0.103 -6.273 0.281 1.00 0.00 C ATOM 291 C LYS A 25 1.394 -5.690 -0.286 1.00 0.00 C ATOM 292 O LYS A 25 1.558 -4.472 -0.356 1.00 0.00 O ATOM 293 CB LYS A 25 0.407 -7.072 1.551 1.00 0.00 C ATOM 294 CG LYS A 25 0.564 -6.207 2.790 1.00 0.00 C ATOM 295 CD LYS A 25 1.916 -5.515 2.820 1.00 0.00 C ATOM 296 CE LYS A 25 2.072 -4.649 4.060 1.00 0.00 C ATOM 297 NZ LYS A 25 1.406 -3.326 3.901 1.00 0.00 N ATOM 0 H LYS A 25 -0.794 -8.055 -0.364 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.569 -5.451 0.527 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.395 -7.791 1.719 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.322 -7.645 1.400 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.229 -5.459 2.816 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.450 -6.823 3.682 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.709 -6.262 2.795 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.030 -4.899 1.928 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.649 -5.167 4.920 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.132 -4.499 4.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.535 -2.766 4.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.827 -2.820 3.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.390 -3.467 3.728 1.00 0.00 H new ATOM 311 N SER A 26 2.306 -6.568 -0.692 1.00 0.00 N ATOM 312 CA SER A 26 3.583 -6.140 -1.251 1.00 0.00 C ATOM 313 C SER A 26 3.384 -5.012 -2.259 1.00 0.00 C ATOM 314 O SER A 26 4.015 -3.960 -2.163 1.00 0.00 O ATOM 315 CB SER A 26 4.291 -7.319 -1.920 1.00 0.00 C ATOM 316 OG SER A 26 4.861 -8.186 -0.955 1.00 0.00 O ATOM 0 H SER A 26 2.184 -7.580 -0.644 1.00 0.00 H new ATOM 0 HA SER A 26 4.203 -5.769 -0.435 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.581 -7.872 -2.536 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.070 -6.949 -2.586 1.00 0.00 H new ATOM 0 HG SER A 26 5.306 -8.932 -1.408 1.00 0.00 H new ATOM 322 N TYR A 27 2.501 -5.241 -3.225 1.00 0.00 N ATOM 323 CA TYR A 27 2.219 -4.246 -4.254 1.00 0.00 C ATOM 324 C TYR A 27 1.983 -2.873 -3.633 1.00 0.00 C ATOM 325 O TYR A 27 2.630 -1.892 -4.003 1.00 0.00 O ATOM 326 CB TYR A 27 0.998 -4.664 -5.076 1.00 0.00 C ATOM 327 CG TYR A 27 1.008 -4.128 -6.489 1.00 0.00 C ATOM 328 CD1 TYR A 27 1.241 -2.781 -6.741 1.00 0.00 C ATOM 329 CD2 TYR A 27 0.785 -4.968 -7.573 1.00 0.00 C ATOM 330 CE1 TYR A 27 1.250 -2.287 -8.031 1.00 0.00 C ATOM 331 CE2 TYR A 27 0.794 -4.483 -8.867 1.00 0.00 C ATOM 332 CZ TYR A 27 1.026 -3.142 -9.091 1.00 0.00 C ATOM 333 OH TYR A 27 1.035 -2.654 -10.377 1.00 0.00 O ATOM 0 H TYR A 27 1.968 -6.106 -3.317 1.00 0.00 H new ATOM 0 HA TYR A 27 3.086 -4.183 -4.911 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.948 -5.752 -5.109 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.095 -4.319 -4.572 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.418 -2.109 -5.914 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.601 -6.018 -7.401 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.431 -1.237 -8.209 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.620 -5.150 -9.698 1.00 0.00 H new ATOM 0 HH TYR A 27 0.862 -3.386 -11.006 1.00 0.00 H new ATOM 343 N LEU A 28 1.053 -2.811 -2.687 1.00 0.00 N ATOM 344 CA LEU A 28 0.730 -1.558 -2.013 1.00 0.00 C ATOM 345 C LEU A 28 1.998 -0.835 -1.570 1.00 0.00 C ATOM 346 O LEU A 28 2.165 0.358 -1.823 1.00 0.00 O ATOM 347 CB LEU A 28 -0.168 -1.824 -0.803 1.00 0.00 C ATOM 348 CG LEU A 28 -0.356 -0.654 0.164 1.00 0.00 C ATOM 349 CD1 LEU A 28 -1.050 0.507 -0.531 1.00 0.00 C ATOM 350 CD2 LEU A 28 -1.145 -1.095 1.388 1.00 0.00 C ATOM 0 H LEU A 28 0.509 -3.613 -2.369 1.00 0.00 H new ATOM 0 HA LEU A 28 0.199 -0.921 -2.720 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.149 -2.132 -1.165 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.245 -2.666 -0.247 1.00 0.00 H new ATOM 0 HG LEU A 28 0.627 -0.318 0.493 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.175 1.330 0.173 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.446 0.840 -1.375 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.028 0.185 -0.890 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.269 -0.250 2.065 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.125 -1.458 1.078 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.607 -1.893 1.899 1.00 0.00 H new ATOM 362 N ILE A 29 2.890 -1.567 -0.910 1.00 0.00 N ATOM 363 CA ILE A 29 4.144 -0.996 -0.435 1.00 0.00 C ATOM 364 C ILE A 29 4.900 -0.310 -1.568 1.00 0.00 C ATOM 365 O ILE A 29 5.282 0.855 -1.457 1.00 0.00 O ATOM 366 CB ILE A 29 5.050 -2.072 0.194 1.00 0.00 C ATOM 367 CG1 ILE A 29 4.336 -2.749 1.366 1.00 0.00 C ATOM 368 CG2 ILE A 29 6.364 -1.456 0.651 1.00 0.00 C ATOM 369 CD1 ILE A 29 4.907 -4.104 1.719 1.00 0.00 C ATOM 0 H ILE A 29 2.767 -2.556 -0.692 1.00 0.00 H new ATOM 0 HA ILE A 29 3.887 -0.259 0.326 1.00 0.00 H new ATOM 0 HB ILE A 29 5.269 -2.829 -0.560 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.394 -2.100 2.240 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.280 -2.861 1.122 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.994 -2.228 1.093 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.876 -1.016 -0.204 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.165 -0.682 1.392 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.353 -4.525 2.558 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.825 -4.769 0.859 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.956 -3.996 1.995 1.00 0.00 H new ATOM 381 N ILE A 30 5.110 -1.040 -2.658 1.00 0.00 N ATOM 382 CA ILE A 30 5.817 -0.501 -3.813 1.00 0.00 C ATOM 383 C ILE A 30 5.224 0.836 -4.246 1.00 0.00 C ATOM 384 O ILE A 30 5.945 1.737 -4.677 1.00 0.00 O ATOM 385 CB ILE A 30 5.777 -1.477 -5.004 1.00 0.00 C ATOM 386 CG1 ILE A 30 6.359 -2.833 -4.600 1.00 0.00 C ATOM 387 CG2 ILE A 30 6.538 -0.900 -6.188 1.00 0.00 C ATOM 388 CD1 ILE A 30 6.081 -3.933 -5.601 1.00 0.00 C ATOM 0 H ILE A 30 4.801 -2.006 -2.766 1.00 0.00 H new ATOM 0 HA ILE A 30 6.853 -0.355 -3.508 1.00 0.00 H new ATOM 0 HB ILE A 30 4.738 -1.622 -5.301 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.437 -2.733 -4.472 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.949 -3.121 -3.632 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.500 -1.601 -7.021 1.00 0.00 H new ATOM 0 HG22 ILE A 30 6.083 0.044 -6.488 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.576 -0.729 -5.905 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.523 -4.865 -5.249 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.004 -4.061 -5.711 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.515 -3.666 -6.565 1.00 0.00 H new ATOM 400 N HIS A 31 3.906 0.958 -4.127 1.00 0.00 N ATOM 401 CA HIS A 31 3.216 2.187 -4.504 1.00 0.00 C ATOM 402 C HIS A 31 3.460 3.285 -3.474 1.00 0.00 C ATOM 403 O HIS A 31 3.663 4.446 -3.827 1.00 0.00 O ATOM 404 CB HIS A 31 1.715 1.930 -4.647 1.00 0.00 C ATOM 405 CG HIS A 31 0.912 3.176 -4.864 1.00 0.00 C ATOM 406 ND1 HIS A 31 0.904 3.868 -6.056 1.00 0.00 N ATOM 407 CD2 HIS A 31 0.087 3.853 -4.032 1.00 0.00 C ATOM 408 CE1 HIS A 31 0.109 4.917 -5.948 1.00 0.00 C ATOM 409 NE2 HIS A 31 -0.400 4.931 -4.729 1.00 0.00 N ATOM 0 H HIS A 31 3.295 0.222 -3.773 1.00 0.00 H new ATOM 0 HA HIS A 31 3.614 2.519 -5.463 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.549 1.250 -5.483 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.354 1.426 -3.750 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.430 3.610 -6.891 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.145 3.594 -3.010 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.091 5.641 -6.724 1.00 0.00 H new ATOM 417 N MET A 32 3.438 2.909 -2.199 1.00 0.00 N ATOM 418 CA MET A 32 3.657 3.863 -1.118 1.00 0.00 C ATOM 419 C MET A 32 5.090 4.387 -1.137 1.00 0.00 C ATOM 420 O MET A 32 5.386 5.433 -0.561 1.00 0.00 O ATOM 421 CB MET A 32 3.358 3.212 0.234 1.00 0.00 C ATOM 422 CG MET A 32 1.904 2.800 0.401 1.00 0.00 C ATOM 423 SD MET A 32 0.754 4.118 -0.036 1.00 0.00 S ATOM 424 CE MET A 32 0.612 4.977 1.529 1.00 0.00 C ATOM 0 H MET A 32 3.271 1.952 -1.890 1.00 0.00 H new ATOM 0 HA MET A 32 2.979 4.704 -1.266 1.00 0.00 H new ATOM 0 HB2 MET A 32 3.992 2.334 0.353 1.00 0.00 H new ATOM 0 HB3 MET A 32 3.624 3.908 1.030 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.704 1.928 -0.221 1.00 0.00 H new ATOM 0 HG3 MET A 32 1.732 2.501 1.435 1.00 0.00 H new ATOM 0 HE1 MET A 32 -0.069 5.821 1.420 1.00 0.00 H new ATOM 0 HE2 MET A 32 0.225 4.294 2.285 1.00 0.00 H new ATOM 0 HE3 MET A 32 1.593 5.339 1.836 1.00 0.00 H new ATOM 434 N ARG A 33 5.975 3.652 -1.803 1.00 0.00 N ATOM 435 CA ARG A 33 7.377 4.042 -1.895 1.00 0.00 C ATOM 436 C ARG A 33 7.513 5.444 -2.481 1.00 0.00 C ATOM 437 O ARG A 33 8.455 6.172 -2.166 1.00 0.00 O ATOM 438 CB ARG A 33 8.151 3.041 -2.754 1.00 0.00 C ATOM 439 CG ARG A 33 8.448 1.730 -2.044 1.00 0.00 C ATOM 440 CD ARG A 33 9.611 0.996 -2.692 1.00 0.00 C ATOM 441 NE ARG A 33 10.107 -0.092 -1.854 1.00 0.00 N ATOM 442 CZ ARG A 33 11.343 -0.574 -1.931 1.00 0.00 C ATOM 443 NH1 ARG A 33 12.203 -0.067 -2.803 1.00 0.00 N ATOM 444 NH2 ARG A 33 11.720 -1.566 -1.134 1.00 0.00 N ATOM 0 H ARG A 33 5.746 2.784 -2.287 1.00 0.00 H new ATOM 0 HA ARG A 33 7.795 4.045 -0.888 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.579 2.833 -3.658 1.00 0.00 H new ATOM 0 HB3 ARG A 33 9.091 3.495 -3.068 1.00 0.00 H new ATOM 0 HG2 ARG A 33 8.678 1.926 -0.997 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.561 1.096 -2.062 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.295 0.596 -3.656 1.00 0.00 H new ATOM 0 HD3 ARG A 33 10.420 1.700 -2.888 1.00 0.00 H new ATOM 0 HE ARG A 33 9.470 -0.505 -1.172 1.00 0.00 H new ATOM 0 HH11 ARG A 33 11.917 0.695 -3.417 1.00 0.00 H new ATOM 0 HH12 ARG A 33 13.151 -0.439 -2.860 1.00 0.00 H new ATOM 0 HH21 ARG A 33 11.061 -1.959 -0.462 1.00 0.00 H new ATOM 0 HH22 ARG A 33 12.669 -1.936 -1.194 1.00 0.00 H new ATOM 458 N THR A 34 6.567 5.817 -3.337 1.00 0.00 N ATOM 459 CA THR A 34 6.582 7.131 -3.968 1.00 0.00 C ATOM 460 C THR A 34 5.599 8.078 -3.290 1.00 0.00 C ATOM 461 O THR A 34 5.098 9.017 -3.910 1.00 0.00 O ATOM 462 CB THR A 34 6.237 7.037 -5.467 1.00 0.00 C ATOM 463 OG1 THR A 34 6.470 8.299 -6.103 1.00 0.00 O ATOM 464 CG2 THR A 34 4.786 6.625 -5.664 1.00 0.00 C ATOM 0 H THR A 34 5.780 5.227 -3.609 1.00 0.00 H new ATOM 0 HA THR A 34 7.593 7.523 -3.859 1.00 0.00 H new ATOM 0 HB THR A 34 6.878 6.279 -5.918 1.00 0.00 H new ATOM 0 HG1 THR A 34 6.004 9.005 -5.609 1.00 0.00 H new ATOM 0 HG21 THR A 34 4.566 6.565 -6.730 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.619 5.651 -5.204 1.00 0.00 H new ATOM 0 HG23 THR A 34 4.132 7.363 -5.199 1.00 0.00 H new ATOM 472 N HIS A 35 5.327 7.827 -2.014 1.00 0.00 N ATOM 473 CA HIS A 35 4.404 8.659 -1.251 1.00 0.00 C ATOM 474 C HIS A 35 5.099 9.271 -0.038 1.00 0.00 C ATOM 475 O HIS A 35 4.891 10.441 0.284 1.00 0.00 O ATOM 476 CB HIS A 35 3.196 7.837 -0.800 1.00 0.00 C ATOM 477 CG HIS A 35 2.066 7.845 -1.782 1.00 0.00 C ATOM 478 ND1 HIS A 35 1.362 8.984 -2.112 1.00 0.00 N ATOM 479 CD2 HIS A 35 1.519 6.843 -2.510 1.00 0.00 C ATOM 480 CE1 HIS A 35 0.430 8.682 -2.998 1.00 0.00 C ATOM 481 NE2 HIS A 35 0.505 7.389 -3.257 1.00 0.00 N ATOM 0 H HIS A 35 5.733 7.054 -1.486 1.00 0.00 H new ATOM 0 HA HIS A 35 4.063 9.467 -1.898 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.511 6.808 -0.629 1.00 0.00 H new ATOM 0 HB3 HIS A 35 2.840 8.224 0.155 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.824 5.807 -2.504 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.274 9.374 -3.436 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -0.093 6.879 -3.907 1.00 0.00 H new