USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=12 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 167:sc= -0.368 USER MOD Set 1.2: A 18 CYS SG : rot -52:sc= 0.195 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.6 K(o=-3.4,f=-5.7!) USER MOD Set 1.4: A 32 MET CE :methyl 159:sc= 0 (180deg=0) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -1.6 K(o=-3.4,f=-8.3!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -50:sc= 0.683 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ 160:sc= -0.0619 (180deg=-0.376) 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 34 THR OG1 : rot -75:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 134 N TYR A 13 -5.677 -3.157 2.411 1.00 0.00 N ATOM 135 CA TYR A 13 -4.668 -2.559 1.545 1.00 0.00 C ATOM 136 C TYR A 13 -5.261 -1.415 0.728 1.00 0.00 C ATOM 137 O TYR A 13 -6.035 -1.637 -0.202 1.00 0.00 O ATOM 138 CB TYR A 13 -4.078 -3.616 0.610 1.00 0.00 C ATOM 139 CG TYR A 13 -3.972 -4.988 1.236 1.00 0.00 C ATOM 140 CD1 TYR A 13 -3.457 -5.152 2.516 1.00 0.00 C ATOM 141 CD2 TYR A 13 -4.389 -6.121 0.548 1.00 0.00 C ATOM 142 CE1 TYR A 13 -3.359 -6.404 3.092 1.00 0.00 C ATOM 143 CE2 TYR A 13 -4.296 -7.376 1.116 1.00 0.00 C ATOM 144 CZ TYR A 13 -3.780 -7.513 2.388 1.00 0.00 C ATOM 145 OH TYR A 13 -3.684 -8.761 2.958 1.00 0.00 O ATOM 0 HA TYR A 13 -3.875 -2.158 2.176 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.695 -3.682 -0.286 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.087 -3.294 0.291 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.128 -4.286 3.070 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.793 -6.018 -0.448 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.955 -6.514 4.088 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.626 -8.246 0.567 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.024 -9.434 2.332 1.00 0.00 H new ATOM 155 N GLY A 14 -4.890 -0.189 1.084 1.00 0.00 N ATOM 156 CA GLY A 14 -5.393 0.973 0.374 1.00 0.00 C ATOM 157 C GLY A 14 -4.568 2.217 0.640 1.00 0.00 C ATOM 158 O GLY A 14 -4.421 2.641 1.787 1.00 0.00 O ATOM 0 H GLY A 14 -4.251 0.020 1.851 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.399 0.767 -0.696 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.426 1.156 0.669 1.00 0.00 H new ATOM 162 N CYS A 15 -4.025 2.803 -0.422 1.00 0.00 N ATOM 163 CA CYS A 15 -3.208 4.004 -0.300 1.00 0.00 C ATOM 164 C CYS A 15 -4.058 5.199 0.121 1.00 0.00 C ATOM 165 O CYS A 15 -4.777 5.779 -0.692 1.00 0.00 O ATOM 166 CB CYS A 15 -2.504 4.305 -1.624 1.00 0.00 C ATOM 167 SG CYS A 15 -1.554 5.859 -1.625 1.00 0.00 S ATOM 0 H CYS A 15 -4.136 2.465 -1.378 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.457 3.826 0.470 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.832 3.481 -1.861 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.249 4.347 -2.418 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.781 5.894 -2.670 1.00 0.00 H new ATOM 172 N SER A 16 -3.968 5.562 1.397 1.00 0.00 N ATOM 173 CA SER A 16 -4.731 6.686 1.927 1.00 0.00 C ATOM 174 C SER A 16 -3.969 7.995 1.743 1.00 0.00 C ATOM 175 O SER A 16 -3.984 8.861 2.617 1.00 0.00 O ATOM 176 CB SER A 16 -5.041 6.466 3.409 1.00 0.00 C ATOM 177 OG SER A 16 -5.881 7.491 3.912 1.00 0.00 O ATOM 0 H SER A 16 -3.375 5.094 2.082 1.00 0.00 H new ATOM 0 HA SER A 16 -5.668 6.751 1.373 1.00 0.00 H new ATOM 0 HB2 SER A 16 -5.523 5.498 3.543 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.112 6.441 3.978 1.00 0.00 H new ATOM 0 HG SER A 16 -5.509 8.366 3.672 1.00 0.00 H new ATOM 183 N GLU A 17 -3.303 8.130 0.600 1.00 0.00 N ATOM 184 CA GLU A 17 -2.534 9.332 0.302 1.00 0.00 C ATOM 185 C GLU A 17 -3.037 9.997 -0.976 1.00 0.00 C ATOM 186 O GLU A 17 -3.466 11.151 -0.962 1.00 0.00 O ATOM 187 CB GLU A 17 -1.049 8.993 0.164 1.00 0.00 C ATOM 188 CG GLU A 17 -0.196 10.166 -0.290 1.00 0.00 C ATOM 189 CD GLU A 17 0.069 11.160 0.824 1.00 0.00 C ATOM 190 OE1 GLU A 17 -0.878 11.867 1.226 1.00 0.00 O ATOM 191 OE2 GLU A 17 1.224 11.230 1.293 1.00 0.00 O ATOM 0 H GLU A 17 -3.281 7.422 -0.134 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.664 10.030 1.129 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.676 8.634 1.123 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.936 8.176 -0.548 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.754 9.793 -0.673 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.694 10.675 -1.115 1.00 0.00 H new ATOM 198 N CYS A 18 -2.980 9.260 -2.081 1.00 0.00 N ATOM 199 CA CYS A 18 -3.428 9.776 -3.368 1.00 0.00 C ATOM 200 C CYS A 18 -4.759 9.150 -3.772 1.00 0.00 C ATOM 201 O CYS A 18 -5.661 9.837 -4.250 1.00 0.00 O ATOM 202 CB CYS A 18 -2.376 9.502 -4.445 1.00 0.00 C ATOM 203 SG CYS A 18 -2.157 7.736 -4.838 1.00 0.00 S ATOM 0 H CYS A 18 -2.628 8.303 -2.110 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.568 10.853 -3.271 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.656 10.034 -5.355 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.421 9.912 -4.117 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.946 7.070 -3.741 1.00 0.00 H new ATOM 208 N GLY A 19 -4.875 7.840 -3.575 1.00 0.00 N ATOM 209 CA GLY A 19 -6.100 7.143 -3.923 1.00 0.00 C ATOM 210 C GLY A 19 -5.858 5.986 -4.872 1.00 0.00 C ATOM 211 O GLY A 19 -6.455 5.919 -5.947 1.00 0.00 O ATOM 0 H GLY A 19 -4.143 7.249 -3.181 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.574 6.771 -3.014 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -6.797 7.845 -4.381 1.00 0.00 H new ATOM 215 N LYS A 20 -4.979 5.072 -4.476 1.00 0.00 N ATOM 216 CA LYS A 20 -4.658 3.911 -5.299 1.00 0.00 C ATOM 217 C LYS A 20 -4.776 2.623 -4.491 1.00 0.00 C ATOM 218 O LYS A 20 -4.059 2.426 -3.510 1.00 0.00 O ATOM 219 CB LYS A 20 -3.244 4.040 -5.870 1.00 0.00 C ATOM 220 CG LYS A 20 -2.992 3.152 -7.076 1.00 0.00 C ATOM 221 CD LYS A 20 -1.626 3.415 -7.686 1.00 0.00 C ATOM 222 CE LYS A 20 -1.616 4.700 -8.499 1.00 0.00 C ATOM 223 NZ LYS A 20 -0.333 4.884 -9.232 1.00 0.00 N ATOM 0 H LYS A 20 -4.476 5.112 -3.590 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.373 3.870 -6.121 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.068 5.078 -6.151 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.523 3.794 -5.091 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.064 2.105 -6.780 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.765 3.325 -7.824 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.879 3.478 -6.895 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.344 2.577 -8.324 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.442 4.686 -9.210 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.781 5.550 -7.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.367 5.771 -9.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.453 4.923 -8.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.188 4.086 -9.883 1.00 0.00 H new ATOM 237 N ALA A 21 -5.684 1.748 -4.910 1.00 0.00 N ATOM 238 CA ALA A 21 -5.893 0.477 -4.227 1.00 0.00 C ATOM 239 C ALA A 21 -5.261 -0.674 -5.004 1.00 0.00 C ATOM 240 O ALA A 21 -5.037 -0.573 -6.210 1.00 0.00 O ATOM 241 CB ALA A 21 -7.380 0.225 -4.024 1.00 0.00 C ATOM 0 H ALA A 21 -6.287 1.896 -5.719 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.409 0.533 -3.252 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.521 -0.727 -3.513 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.806 1.027 -3.421 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -7.879 0.195 -4.992 1.00 0.00 H new ATOM 247 N PHE A 22 -4.975 -1.767 -4.304 1.00 0.00 N ATOM 248 CA PHE A 22 -4.367 -2.936 -4.928 1.00 0.00 C ATOM 249 C PHE A 22 -5.029 -4.220 -4.437 1.00 0.00 C ATOM 250 O PHE A 22 -5.866 -4.194 -3.535 1.00 0.00 O ATOM 251 CB PHE A 22 -2.866 -2.977 -4.631 1.00 0.00 C ATOM 252 CG PHE A 22 -2.142 -1.724 -5.032 1.00 0.00 C ATOM 253 CD1 PHE A 22 -2.270 -0.564 -4.285 1.00 0.00 C ATOM 254 CD2 PHE A 22 -1.333 -1.706 -6.156 1.00 0.00 C ATOM 255 CE1 PHE A 22 -1.605 0.591 -4.651 1.00 0.00 C ATOM 256 CE2 PHE A 22 -0.664 -0.554 -6.527 1.00 0.00 C ATOM 257 CZ PHE A 22 -0.801 0.596 -5.774 1.00 0.00 C ATOM 0 H PHE A 22 -5.154 -1.867 -3.305 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.515 -2.860 -6.005 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.719 -3.147 -3.564 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.423 -3.826 -5.153 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.897 -0.562 -3.406 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.223 -2.602 -6.749 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.714 1.488 -4.060 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.035 -0.553 -7.405 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.280 1.497 -6.063 1.00 0.00 H new ATOM 267 N SER A 23 -4.647 -5.343 -5.038 1.00 0.00 N ATOM 268 CA SER A 23 -5.206 -6.637 -4.666 1.00 0.00 C ATOM 269 C SER A 23 -4.407 -7.268 -3.530 1.00 0.00 C ATOM 270 O SER A 23 -4.975 -7.853 -2.607 1.00 0.00 O ATOM 271 CB SER A 23 -5.223 -7.575 -5.874 1.00 0.00 C ATOM 272 OG SER A 23 -5.663 -8.872 -5.507 1.00 0.00 O ATOM 0 H SER A 23 -3.953 -5.382 -5.784 1.00 0.00 H new ATOM 0 HA SER A 23 -6.228 -6.478 -4.323 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.879 -7.169 -6.644 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.224 -7.635 -6.306 1.00 0.00 H new ATOM 0 HG SER A 23 -5.666 -9.452 -6.297 1.00 0.00 H new ATOM 278 N SER A 24 -3.086 -7.144 -3.604 1.00 0.00 N ATOM 279 CA SER A 24 -2.207 -7.704 -2.584 1.00 0.00 C ATOM 280 C SER A 24 -1.594 -6.600 -1.729 1.00 0.00 C ATOM 281 O SER A 24 -1.577 -5.432 -2.119 1.00 0.00 O ATOM 282 CB SER A 24 -1.100 -8.535 -3.236 1.00 0.00 C ATOM 283 OG SER A 24 -1.636 -9.659 -3.911 1.00 0.00 O ATOM 0 H SER A 24 -2.601 -6.661 -4.360 1.00 0.00 H new ATOM 0 HA SER A 24 -2.804 -8.349 -1.939 1.00 0.00 H new ATOM 0 HB2 SER A 24 -0.543 -7.916 -3.939 1.00 0.00 H new ATOM 0 HB3 SER A 24 -0.394 -8.867 -2.475 1.00 0.00 H new ATOM 0 HG SER A 24 -0.908 -10.172 -4.320 1.00 0.00 H new ATOM 289 N LYS A 25 -1.089 -6.977 -0.559 1.00 0.00 N ATOM 290 CA LYS A 25 -0.473 -6.021 0.353 1.00 0.00 C ATOM 291 C LYS A 25 0.825 -5.472 -0.230 1.00 0.00 C ATOM 292 O LYS A 25 0.986 -4.260 -0.377 1.00 0.00 O ATOM 293 CB LYS A 25 -0.198 -6.681 1.707 1.00 0.00 C ATOM 294 CG LYS A 25 0.712 -5.864 2.607 1.00 0.00 C ATOM 295 CD LYS A 25 0.410 -6.110 4.076 1.00 0.00 C ATOM 296 CE LYS A 25 1.032 -7.409 4.564 1.00 0.00 C ATOM 297 NZ LYS A 25 2.519 -7.342 4.575 1.00 0.00 N ATOM 0 H LYS A 25 -1.094 -7.939 -0.220 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.167 -5.192 0.494 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.145 -6.850 2.219 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.253 -7.659 1.540 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.752 -6.117 2.401 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.592 -4.804 2.382 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.789 -5.278 4.670 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.669 -6.144 4.226 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.671 -7.630 5.569 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.710 -8.229 3.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.895 -8.076 5.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.881 -7.497 3.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.822 -6.406 4.912 1.00 0.00 H new ATOM 311 N SER A 26 1.747 -6.370 -0.561 1.00 0.00 N ATOM 312 CA SER A 26 3.031 -5.975 -1.126 1.00 0.00 C ATOM 313 C SER A 26 2.854 -4.858 -2.150 1.00 0.00 C ATOM 314 O SER A 26 3.504 -3.816 -2.068 1.00 0.00 O ATOM 315 CB SER A 26 3.717 -7.176 -1.779 1.00 0.00 C ATOM 316 OG SER A 26 4.112 -8.129 -0.806 1.00 0.00 O ATOM 0 H SER A 26 1.628 -7.377 -0.447 1.00 0.00 H new ATOM 0 HA SER A 26 3.658 -5.605 -0.315 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.039 -7.642 -2.494 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.590 -6.840 -2.339 1.00 0.00 H new ATOM 0 HG SER A 26 4.546 -8.888 -1.249 1.00 0.00 H new ATOM 322 N TYR A 27 1.969 -5.084 -3.114 1.00 0.00 N ATOM 323 CA TYR A 27 1.706 -4.099 -4.157 1.00 0.00 C ATOM 324 C TYR A 27 1.558 -2.702 -3.561 1.00 0.00 C ATOM 325 O TYR A 27 2.202 -1.752 -4.008 1.00 0.00 O ATOM 326 CB TYR A 27 0.442 -4.471 -4.933 1.00 0.00 C ATOM 327 CG TYR A 27 0.685 -5.468 -6.044 1.00 0.00 C ATOM 328 CD1 TYR A 27 1.750 -5.313 -6.922 1.00 0.00 C ATOM 329 CD2 TYR A 27 -0.150 -6.566 -6.213 1.00 0.00 C ATOM 330 CE1 TYR A 27 1.975 -6.220 -7.939 1.00 0.00 C ATOM 331 CE2 TYR A 27 0.069 -7.480 -7.226 1.00 0.00 C ATOM 332 CZ TYR A 27 1.132 -7.302 -8.087 1.00 0.00 C ATOM 333 OH TYR A 27 1.354 -8.210 -9.097 1.00 0.00 O ATOM 0 H TYR A 27 1.421 -5.941 -3.195 1.00 0.00 H new ATOM 0 HA TYR A 27 2.555 -4.095 -4.840 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.291 -4.883 -4.240 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.007 -3.566 -5.357 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.414 -4.469 -6.807 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.984 -6.707 -5.541 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.806 -6.083 -8.615 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.588 -8.329 -7.343 1.00 0.00 H new ATOM 0 HH TYR A 27 0.671 -8.912 -9.062 1.00 0.00 H new ATOM 343 N LEU A 28 0.704 -2.585 -2.550 1.00 0.00 N ATOM 344 CA LEU A 28 0.470 -1.305 -1.891 1.00 0.00 C ATOM 345 C LEU A 28 1.776 -0.713 -1.369 1.00 0.00 C ATOM 346 O LEU A 28 2.069 0.461 -1.593 1.00 0.00 O ATOM 347 CB LEU A 28 -0.521 -1.476 -0.738 1.00 0.00 C ATOM 348 CG LEU A 28 -0.771 -0.237 0.122 1.00 0.00 C ATOM 349 CD1 LEU A 28 -1.489 0.836 -0.681 1.00 0.00 C ATOM 350 CD2 LEU A 28 -1.572 -0.602 1.363 1.00 0.00 C ATOM 0 H LEU A 28 0.162 -3.361 -2.169 1.00 0.00 H new ATOM 0 HA LEU A 28 0.049 -0.619 -2.626 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.474 -1.805 -1.151 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.160 -2.276 -0.091 1.00 0.00 H new ATOM 0 HG LEU A 28 0.193 0.161 0.439 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.658 1.710 -0.051 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.878 1.119 -1.538 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.447 0.450 -1.030 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.740 0.292 1.963 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.531 -1.025 1.065 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.019 -1.335 1.951 1.00 0.00 H new ATOM 362 N ILE A 29 2.556 -1.535 -0.676 1.00 0.00 N ATOM 363 CA ILE A 29 3.832 -1.094 -0.126 1.00 0.00 C ATOM 364 C ILE A 29 4.720 -0.493 -1.211 1.00 0.00 C ATOM 365 O ILE A 29 5.123 0.667 -1.124 1.00 0.00 O ATOM 366 CB ILE A 29 4.584 -2.255 0.551 1.00 0.00 C ATOM 367 CG1 ILE A 29 3.758 -2.821 1.708 1.00 0.00 C ATOM 368 CG2 ILE A 29 5.945 -1.787 1.045 1.00 0.00 C ATOM 369 CD1 ILE A 29 4.162 -4.222 2.111 1.00 0.00 C ATOM 0 H ILE A 29 2.327 -2.510 -0.482 1.00 0.00 H new ATOM 0 HA ILE A 29 3.608 -0.332 0.620 1.00 0.00 H new ATOM 0 HB ILE A 29 4.737 -3.046 -0.183 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.856 -2.161 2.570 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.705 -2.822 1.425 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.465 -2.618 1.521 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.534 -1.426 0.202 1.00 0.00 H new ATOM 0 HG23 ILE A 29 5.813 -0.981 1.767 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.534 -4.558 2.936 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.037 -4.895 1.263 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.206 -4.224 2.425 1.00 0.00 H new ATOM 381 N ILE A 30 5.018 -1.289 -2.232 1.00 0.00 N ATOM 382 CA ILE A 30 5.855 -0.834 -3.336 1.00 0.00 C ATOM 383 C ILE A 30 5.417 0.542 -3.827 1.00 0.00 C ATOM 384 O ILE A 30 6.248 1.386 -4.164 1.00 0.00 O ATOM 385 CB ILE A 30 5.818 -1.823 -4.515 1.00 0.00 C ATOM 386 CG1 ILE A 30 6.287 -3.208 -4.063 1.00 0.00 C ATOM 387 CG2 ILE A 30 6.680 -1.314 -5.661 1.00 0.00 C ATOM 388 CD1 ILE A 30 5.659 -4.342 -4.842 1.00 0.00 C ATOM 0 H ILE A 30 4.693 -2.252 -2.318 1.00 0.00 H new ATOM 0 HA ILE A 30 6.874 -0.774 -2.955 1.00 0.00 H new ATOM 0 HB ILE A 30 4.790 -1.906 -4.868 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.371 -3.266 -4.162 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.057 -3.333 -3.005 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.644 -2.024 -6.487 1.00 0.00 H new ATOM 0 HG22 ILE A 30 6.305 -0.347 -5.997 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.710 -1.205 -5.321 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.037 -5.293 -4.468 1.00 0.00 H new ATOM 0 HD12 ILE A 30 4.576 -4.310 -4.722 1.00 0.00 H new ATOM 0 HD13 ILE A 30 5.911 -4.241 -5.898 1.00 0.00 H new ATOM 400 N HIS A 31 4.107 0.762 -3.862 1.00 0.00 N ATOM 401 CA HIS A 31 3.558 2.037 -4.309 1.00 0.00 C ATOM 402 C HIS A 31 3.907 3.153 -3.329 1.00 0.00 C ATOM 403 O HIS A 31 4.346 4.230 -3.730 1.00 0.00 O ATOM 404 CB HIS A 31 2.040 1.937 -4.466 1.00 0.00 C ATOM 405 CG HIS A 31 1.368 3.262 -4.653 1.00 0.00 C ATOM 406 ND1 HIS A 31 1.278 3.895 -5.874 1.00 0.00 N ATOM 407 CD2 HIS A 31 0.750 4.074 -3.763 1.00 0.00 C ATOM 408 CE1 HIS A 31 0.634 5.039 -5.728 1.00 0.00 C ATOM 409 NE2 HIS A 31 0.303 5.172 -4.457 1.00 0.00 N ATOM 0 H HIS A 31 3.406 0.074 -3.586 1.00 0.00 H new ATOM 0 HA HIS A 31 4.001 2.275 -5.276 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.813 1.300 -5.321 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.623 1.449 -3.585 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.651 3.536 -6.753 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.631 3.892 -2.705 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.415 5.746 -6.515 1.00 0.00 H new ATOM 417 N MET A 32 3.707 2.887 -2.042 1.00 0.00 N ATOM 418 CA MET A 32 4.001 3.869 -1.005 1.00 0.00 C ATOM 419 C MET A 32 5.406 4.439 -1.178 1.00 0.00 C ATOM 420 O MET A 32 5.693 5.552 -0.737 1.00 0.00 O ATOM 421 CB MET A 32 3.862 3.236 0.381 1.00 0.00 C ATOM 422 CG MET A 32 2.458 3.331 0.955 1.00 0.00 C ATOM 423 SD MET A 32 2.186 4.857 1.875 1.00 0.00 S ATOM 424 CE MET A 32 0.598 5.368 1.223 1.00 0.00 C ATOM 0 H MET A 32 3.343 2.000 -1.693 1.00 0.00 H new ATOM 0 HA MET A 32 3.283 4.684 -1.098 1.00 0.00 H new ATOM 0 HB2 MET A 32 4.152 2.187 0.323 1.00 0.00 H new ATOM 0 HB3 MET A 32 4.559 3.721 1.065 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.733 3.266 0.144 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.279 2.479 1.611 1.00 0.00 H new ATOM 0 HE1 MET A 32 0.122 6.056 1.922 1.00 0.00 H new ATOM 0 HE2 MET A 32 0.742 5.866 0.264 1.00 0.00 H new ATOM 0 HE3 MET A 32 -0.037 4.493 1.085 1.00 0.00 H new ATOM 434 N ARG A 33 6.277 3.669 -1.822 1.00 0.00 N ATOM 435 CA ARG A 33 7.651 4.097 -2.051 1.00 0.00 C ATOM 436 C ARG A 33 7.689 5.438 -2.777 1.00 0.00 C ATOM 437 O ARG A 33 8.562 6.269 -2.525 1.00 0.00 O ATOM 438 CB ARG A 33 8.407 3.044 -2.864 1.00 0.00 C ATOM 439 CG ARG A 33 8.610 1.732 -2.123 1.00 0.00 C ATOM 440 CD ARG A 33 9.395 0.735 -2.960 1.00 0.00 C ATOM 441 NE ARG A 33 9.408 -0.595 -2.358 1.00 0.00 N ATOM 442 CZ ARG A 33 10.132 -0.911 -1.289 1.00 0.00 C ATOM 443 NH1 ARG A 33 10.897 0.003 -0.708 1.00 0.00 N ATOM 444 NH2 ARG A 33 10.091 -2.144 -0.799 1.00 0.00 N ATOM 0 H ARG A 33 6.055 2.746 -2.194 1.00 0.00 H new ATOM 0 HA ARG A 33 8.135 4.214 -1.081 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.861 2.849 -3.787 1.00 0.00 H new ATOM 0 HB3 ARG A 33 9.380 3.446 -3.147 1.00 0.00 H new ATOM 0 HG2 ARG A 33 9.138 1.919 -1.188 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.641 1.306 -1.862 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.960 0.677 -3.958 1.00 0.00 H new ATOM 0 HD3 ARG A 33 10.419 1.089 -3.079 1.00 0.00 H new ATOM 0 HE ARG A 33 8.830 -1.321 -2.781 1.00 0.00 H new ATOM 0 HH11 ARG A 33 10.931 0.952 -1.081 1.00 0.00 H new ATOM 0 HH12 ARG A 33 11.451 -0.243 0.112 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.504 -2.850 -1.243 1.00 0.00 H new ATOM 0 HH22 ARG A 33 10.647 -2.386 0.021 1.00 0.00 H new ATOM 458 N THR A 34 6.735 5.644 -3.680 1.00 0.00 N ATOM 459 CA THR A 34 6.660 6.883 -4.443 1.00 0.00 C ATOM 460 C THR A 34 6.320 8.064 -3.542 1.00 0.00 C ATOM 461 O THR A 34 6.889 9.147 -3.679 1.00 0.00 O ATOM 462 CB THR A 34 5.609 6.788 -5.566 1.00 0.00 C ATOM 463 OG1 THR A 34 4.309 6.578 -5.003 1.00 0.00 O ATOM 464 CG2 THR A 34 5.942 5.655 -6.525 1.00 0.00 C ATOM 0 H THR A 34 6.004 4.968 -3.900 1.00 0.00 H new ATOM 0 HA THR A 34 7.643 7.041 -4.888 1.00 0.00 H new ATOM 0 HB THR A 34 5.617 7.726 -6.121 1.00 0.00 H new ATOM 0 HG1 THR A 34 4.231 5.650 -4.698 1.00 0.00 H new ATOM 0 HG21 THR A 34 5.186 5.608 -7.309 1.00 0.00 H new ATOM 0 HG22 THR A 34 6.919 5.833 -6.974 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.960 4.711 -5.981 1.00 0.00 H new ATOM 472 N HIS A 35 5.387 7.849 -2.619 1.00 0.00 N ATOM 473 CA HIS A 35 4.972 8.897 -1.694 1.00 0.00 C ATOM 474 C HIS A 35 6.033 9.127 -0.621 1.00 0.00 C ATOM 475 O HIS A 35 6.536 10.238 -0.460 1.00 0.00 O ATOM 476 CB HIS A 35 3.640 8.530 -1.039 1.00 0.00 C ATOM 477 CG HIS A 35 2.480 8.553 -1.987 1.00 0.00 C ATOM 478 ND1 HIS A 35 2.125 9.670 -2.714 1.00 0.00 N ATOM 479 CD2 HIS A 35 1.595 7.587 -2.327 1.00 0.00 C ATOM 480 CE1 HIS A 35 1.070 9.390 -3.458 1.00 0.00 C ATOM 481 NE2 HIS A 35 0.729 8.132 -3.242 1.00 0.00 N ATOM 0 H HIS A 35 4.905 6.959 -2.492 1.00 0.00 H new ATOM 0 HA HIS A 35 4.848 9.819 -2.261 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.722 7.535 -0.602 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.444 9.223 -0.221 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.574 6.576 -1.949 1.00 0.00 H new ATOM 0 HE1 HIS A 35 0.571 10.073 -4.129 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -0.051 7.645 -3.683 1.00 0.00 H new