USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 176 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 140:sc= 1.02 USER MOD Set 1.2: A 18 CYS SG : rot -55:sc= 0.69 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.64 K(o=-6.7,f=-8.9) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -5.82! C(o=-6.7!,f=-9!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -5.47! C(o=-5.5!,f=-11!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= -0.0848 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.0974 USER MOD Single : A 30 GLN : amide:sc= -5.44! C(o=-5.4!,f=-8.7!) USER MOD Single : A 34 THR OG1 : rot -88:sc= 1.26 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 139 N TYR A 13 -7.054 -3.658 -10.137 1.00 0.00 N ATOM 140 CA TYR A 13 -6.225 -2.777 -9.322 1.00 0.00 C ATOM 141 C TYR A 13 -5.021 -3.527 -8.762 1.00 0.00 C ATOM 142 O TYR A 13 -5.030 -3.965 -7.612 1.00 0.00 O ATOM 143 CB TYR A 13 -7.048 -2.183 -8.178 1.00 0.00 C ATOM 144 CG TYR A 13 -8.332 -1.527 -8.632 1.00 0.00 C ATOM 145 CD1 TYR A 13 -8.313 -0.327 -9.332 1.00 0.00 C ATOM 146 CD2 TYR A 13 -9.565 -2.108 -8.362 1.00 0.00 C ATOM 147 CE1 TYR A 13 -9.484 0.276 -9.748 1.00 0.00 C ATOM 148 CE2 TYR A 13 -10.741 -1.513 -8.776 1.00 0.00 C ATOM 149 CZ TYR A 13 -10.696 -0.321 -9.468 1.00 0.00 C ATOM 150 OH TYR A 13 -11.865 0.276 -9.882 1.00 0.00 O ATOM 0 HA TYR A 13 -5.863 -1.969 -9.958 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.286 -2.972 -7.465 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.442 -1.448 -7.649 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.366 0.142 -9.555 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.605 -3.041 -7.819 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.451 1.210 -10.290 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.691 -1.979 -8.559 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.628 -0.273 -9.606 1.00 0.00 H new ATOM 160 N GLN A 14 -3.985 -3.668 -9.583 1.00 0.00 N ATOM 161 CA GLN A 14 -2.773 -4.365 -9.170 1.00 0.00 C ATOM 162 C GLN A 14 -1.541 -3.496 -9.400 1.00 0.00 C ATOM 163 O GLN A 14 -1.155 -3.236 -10.540 1.00 0.00 O ATOM 164 CB GLN A 14 -2.631 -5.683 -9.933 1.00 0.00 C ATOM 165 CG GLN A 14 -1.361 -6.447 -9.598 1.00 0.00 C ATOM 166 CD GLN A 14 -1.522 -7.345 -8.387 1.00 0.00 C ATOM 167 OE1 GLN A 14 -1.564 -6.873 -7.251 1.00 0.00 O ATOM 168 NE2 GLN A 14 -1.615 -8.648 -8.625 1.00 0.00 N ATOM 0 H GLN A 14 -3.961 -3.309 -10.537 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.852 -4.578 -8.104 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.493 -6.314 -9.715 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.649 -5.477 -11.003 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.068 -7.051 -10.457 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.553 -5.739 -9.415 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.575 -8.996 -9.583 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.726 -9.301 -7.850 1.00 0.00 H new ATOM 177 N CYS A 15 -0.927 -3.048 -8.310 1.00 0.00 N ATOM 178 CA CYS A 15 0.261 -2.208 -8.392 1.00 0.00 C ATOM 179 C CYS A 15 1.469 -3.016 -8.857 1.00 0.00 C ATOM 180 O CYS A 15 1.936 -3.913 -8.155 1.00 0.00 O ATOM 181 CB CYS A 15 0.554 -1.569 -7.033 1.00 0.00 C ATOM 182 SG CYS A 15 2.114 -0.630 -6.973 1.00 0.00 S ATOM 0 H CYS A 15 -1.233 -3.253 -7.359 1.00 0.00 H new ATOM 0 HA CYS A 15 0.069 -1.422 -9.122 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.269 -0.903 -6.772 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.584 -2.351 -6.275 1.00 0.00 H new ATOM 0 HG CYS A 15 1.939 0.458 -6.284 1.00 0.00 H new ATOM 187 N SER A 16 1.969 -2.692 -10.045 1.00 0.00 N ATOM 188 CA SER A 16 3.120 -3.389 -10.606 1.00 0.00 C ATOM 189 C SER A 16 4.401 -3.004 -9.871 1.00 0.00 C ATOM 190 O SER A 16 5.222 -3.860 -9.544 1.00 0.00 O ATOM 191 CB SER A 16 3.259 -3.072 -12.096 1.00 0.00 C ATOM 192 OG SER A 16 2.487 -3.964 -12.882 1.00 0.00 O ATOM 0 H SER A 16 1.595 -1.951 -10.638 1.00 0.00 H new ATOM 0 HA SER A 16 2.959 -4.460 -10.483 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.940 -2.047 -12.284 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.307 -3.138 -12.389 1.00 0.00 H new ATOM 0 HG SER A 16 2.592 -3.739 -13.830 1.00 0.00 H new ATOM 198 N GLU A 17 4.563 -1.709 -9.616 1.00 0.00 N ATOM 199 CA GLU A 17 5.743 -1.210 -8.921 1.00 0.00 C ATOM 200 C GLU A 17 6.221 -2.211 -7.873 1.00 0.00 C ATOM 201 O GLU A 17 7.392 -2.591 -7.849 1.00 0.00 O ATOM 202 CB GLU A 17 5.441 0.135 -8.257 1.00 0.00 C ATOM 203 CG GLU A 17 6.683 0.950 -7.940 1.00 0.00 C ATOM 204 CD GLU A 17 6.372 2.202 -7.143 1.00 0.00 C ATOM 205 OE1 GLU A 17 5.280 2.775 -7.340 1.00 0.00 O ATOM 206 OE2 GLU A 17 7.221 2.607 -6.321 1.00 0.00 O ATOM 0 H GLU A 17 3.892 -0.988 -9.880 1.00 0.00 H new ATOM 0 HA GLU A 17 6.536 -1.074 -9.657 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.793 0.717 -8.912 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.887 -0.041 -7.335 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.385 0.332 -7.380 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.177 1.230 -8.871 1.00 0.00 H new ATOM 213 N CYS A 18 5.306 -2.634 -7.007 1.00 0.00 N ATOM 214 CA CYS A 18 5.632 -3.589 -5.955 1.00 0.00 C ATOM 215 C CYS A 18 4.974 -4.940 -6.224 1.00 0.00 C ATOM 216 O CYS A 18 5.615 -5.985 -6.125 1.00 0.00 O ATOM 217 CB CYS A 18 5.184 -3.054 -4.594 1.00 0.00 C ATOM 218 SG CYS A 18 3.386 -2.805 -4.447 1.00 0.00 S ATOM 0 H CYS A 18 4.332 -2.330 -7.013 1.00 0.00 H new ATOM 0 HA CYS A 18 6.713 -3.726 -5.946 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.508 -3.748 -3.818 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.688 -2.106 -4.405 1.00 0.00 H new ATOM 0 HG CYS A 18 2.977 -2.023 -5.402 1.00 0.00 H new ATOM 223 N GLY A 19 3.689 -4.908 -6.565 1.00 0.00 N ATOM 224 CA GLY A 19 2.965 -6.135 -6.843 1.00 0.00 C ATOM 225 C GLY A 19 1.885 -6.416 -5.817 1.00 0.00 C ATOM 226 O GLY A 19 1.791 -7.526 -5.292 1.00 0.00 O ATOM 0 H GLY A 19 3.137 -4.055 -6.654 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.513 -6.070 -7.833 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.666 -6.970 -6.866 1.00 0.00 H new ATOM 230 N LYS A 20 1.069 -5.409 -5.529 1.00 0.00 N ATOM 231 CA LYS A 20 -0.010 -5.551 -4.559 1.00 0.00 C ATOM 232 C LYS A 20 -1.365 -5.290 -5.210 1.00 0.00 C ATOM 233 O LYS A 20 -1.533 -4.320 -5.948 1.00 0.00 O ATOM 234 CB LYS A 20 0.198 -4.588 -3.388 1.00 0.00 C ATOM 235 CG LYS A 20 1.016 -5.180 -2.253 1.00 0.00 C ATOM 236 CD LYS A 20 0.910 -4.339 -0.992 1.00 0.00 C ATOM 237 CE LYS A 20 1.871 -4.821 0.083 1.00 0.00 C ATOM 238 NZ LYS A 20 1.325 -5.986 0.833 1.00 0.00 N ATOM 0 H LYS A 20 1.134 -4.484 -5.954 1.00 0.00 H new ATOM 0 HA LYS A 20 0.004 -6.575 -4.186 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.694 -3.688 -3.752 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.775 -4.282 -3.003 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.672 -6.193 -2.046 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.061 -5.253 -2.556 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.122 -3.297 -1.230 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.111 -4.378 -0.612 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.820 -5.097 -0.376 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.077 -4.006 0.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.010 -6.285 1.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.432 -5.716 1.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.152 -6.772 0.175 1.00 0.00 H new ATOM 252 N SER A 21 -2.329 -6.162 -4.929 1.00 0.00 N ATOM 253 CA SER A 21 -3.668 -6.027 -5.490 1.00 0.00 C ATOM 254 C SER A 21 -4.630 -5.436 -4.463 1.00 0.00 C ATOM 255 O SER A 21 -4.463 -5.626 -3.258 1.00 0.00 O ATOM 256 CB SER A 21 -4.184 -7.386 -5.966 1.00 0.00 C ATOM 257 OG SER A 21 -5.469 -7.267 -6.553 1.00 0.00 O ATOM 0 H SER A 21 -2.207 -6.969 -4.317 1.00 0.00 H new ATOM 0 HA SER A 21 -3.612 -5.349 -6.342 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.488 -7.809 -6.690 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.228 -8.077 -5.124 1.00 0.00 H new ATOM 0 HG SER A 21 -5.776 -8.149 -6.851 1.00 0.00 H new ATOM 263 N PHE A 22 -5.637 -4.719 -4.949 1.00 0.00 N ATOM 264 CA PHE A 22 -6.626 -4.099 -4.074 1.00 0.00 C ATOM 265 C PHE A 22 -8.029 -4.237 -4.656 1.00 0.00 C ATOM 266 O PHE A 22 -8.198 -4.431 -5.860 1.00 0.00 O ATOM 267 CB PHE A 22 -6.293 -2.621 -3.860 1.00 0.00 C ATOM 268 CG PHE A 22 -4.843 -2.370 -3.559 1.00 0.00 C ATOM 269 CD1 PHE A 22 -4.242 -2.950 -2.453 1.00 0.00 C ATOM 270 CD2 PHE A 22 -4.082 -1.555 -4.380 1.00 0.00 C ATOM 271 CE1 PHE A 22 -2.908 -2.720 -2.173 1.00 0.00 C ATOM 272 CE2 PHE A 22 -2.748 -1.322 -4.105 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.160 -1.906 -3.001 1.00 0.00 C ATOM 0 H PHE A 22 -5.790 -4.553 -5.944 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.598 -4.613 -3.113 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.573 -2.061 -4.752 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.898 -2.236 -3.039 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.822 -3.588 -1.803 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.536 -1.096 -5.246 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.451 -3.176 -1.307 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.166 -0.684 -4.753 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.117 -1.727 -2.785 1.00 0.00 H new ATOM 283 N SER A 23 -9.035 -4.136 -3.792 1.00 0.00 N ATOM 284 CA SER A 23 -10.424 -4.254 -4.219 1.00 0.00 C ATOM 285 C SER A 23 -11.073 -2.879 -4.342 1.00 0.00 C ATOM 286 O SER A 23 -12.206 -2.674 -3.909 1.00 0.00 O ATOM 287 CB SER A 23 -11.212 -5.116 -3.230 1.00 0.00 C ATOM 288 OG SER A 23 -11.316 -4.479 -1.969 1.00 0.00 O ATOM 0 H SER A 23 -8.913 -3.973 -2.793 1.00 0.00 H new ATOM 0 HA SER A 23 -10.438 -4.732 -5.198 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.209 -5.310 -3.626 1.00 0.00 H new ATOM 0 HB3 SER A 23 -10.721 -6.082 -3.113 1.00 0.00 H new ATOM 0 HG SER A 23 -11.825 -5.049 -1.356 1.00 0.00 H new ATOM 294 N GLY A 24 -10.345 -1.938 -4.936 1.00 0.00 N ATOM 295 CA GLY A 24 -10.865 -0.594 -5.106 1.00 0.00 C ATOM 296 C GLY A 24 -9.870 0.332 -5.776 1.00 0.00 C ATOM 297 O GLY A 24 -8.669 0.062 -5.785 1.00 0.00 O ATOM 0 H GLY A 24 -9.404 -2.083 -5.303 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.778 -0.633 -5.701 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.137 -0.187 -4.132 1.00 0.00 H new ATOM 301 N SER A 25 -10.370 1.426 -6.341 1.00 0.00 N ATOM 302 CA SER A 25 -9.516 2.393 -7.022 1.00 0.00 C ATOM 303 C SER A 25 -8.732 3.229 -6.016 1.00 0.00 C ATOM 304 O SER A 25 -7.535 3.465 -6.187 1.00 0.00 O ATOM 305 CB SER A 25 -10.357 3.307 -7.916 1.00 0.00 C ATOM 306 OG SER A 25 -11.142 4.196 -7.140 1.00 0.00 O ATOM 0 H SER A 25 -11.362 1.665 -6.341 1.00 0.00 H new ATOM 0 HA SER A 25 -8.808 1.842 -7.641 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.703 3.876 -8.577 1.00 0.00 H new ATOM 0 HB3 SER A 25 -11.006 2.704 -8.551 1.00 0.00 H new ATOM 0 HG SER A 25 -11.669 4.771 -7.734 1.00 0.00 H new ATOM 312 N TYR A 26 -9.414 3.674 -4.967 1.00 0.00 N ATOM 313 CA TYR A 26 -8.782 4.486 -3.933 1.00 0.00 C ATOM 314 C TYR A 26 -7.639 3.727 -3.267 1.00 0.00 C ATOM 315 O TYR A 26 -6.558 4.275 -3.051 1.00 0.00 O ATOM 316 CB TYR A 26 -9.813 4.903 -2.882 1.00 0.00 C ATOM 317 CG TYR A 26 -9.214 5.172 -1.520 1.00 0.00 C ATOM 318 CD1 TYR A 26 -8.324 6.221 -1.326 1.00 0.00 C ATOM 319 CD2 TYR A 26 -9.537 4.377 -0.428 1.00 0.00 C ATOM 320 CE1 TYR A 26 -7.774 6.471 -0.084 1.00 0.00 C ATOM 321 CE2 TYR A 26 -8.993 4.620 0.818 1.00 0.00 C ATOM 322 CZ TYR A 26 -8.112 5.668 0.985 1.00 0.00 C ATOM 323 OH TYR A 26 -7.567 5.912 2.225 1.00 0.00 O ATOM 0 H TYR A 26 -10.404 3.487 -4.810 1.00 0.00 H new ATOM 0 HA TYR A 26 -8.374 5.379 -4.407 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -10.328 5.800 -3.226 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -10.564 4.119 -2.791 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -8.058 6.852 -2.161 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -10.225 3.555 -0.555 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -7.083 7.291 0.049 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -9.256 3.993 1.657 1.00 0.00 H new ATOM 0 HH TYR A 26 -7.910 5.256 2.868 1.00 0.00 H new ATOM 333 N ARG A 27 -7.886 2.461 -2.944 1.00 0.00 N ATOM 334 CA ARG A 27 -6.879 1.626 -2.302 1.00 0.00 C ATOM 335 C ARG A 27 -5.560 1.679 -3.068 1.00 0.00 C ATOM 336 O ARG A 27 -4.482 1.650 -2.472 1.00 0.00 O ATOM 337 CB ARG A 27 -7.369 0.180 -2.208 1.00 0.00 C ATOM 338 CG ARG A 27 -8.258 -0.085 -1.004 1.00 0.00 C ATOM 339 CD ARG A 27 -7.440 -0.264 0.265 1.00 0.00 C ATOM 340 NE ARG A 27 -6.645 -1.489 0.235 1.00 0.00 N ATOM 341 CZ ARG A 27 -5.897 -1.904 1.251 1.00 0.00 C ATOM 342 NH1 ARG A 27 -5.842 -1.197 2.371 1.00 0.00 N ATOM 343 NH2 ARG A 27 -5.202 -3.030 1.148 1.00 0.00 N ATOM 0 H ARG A 27 -8.775 1.992 -3.117 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.711 2.011 -1.296 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.918 -0.068 -3.116 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.506 -0.485 -2.165 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.954 0.744 -0.875 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -8.856 -0.979 -1.182 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -6.780 0.594 0.395 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.107 -0.286 1.127 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.665 -2.057 -0.612 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -6.375 -0.331 2.454 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.267 -1.519 3.149 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.242 -3.577 0.288 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -4.628 -3.348 1.929 1.00 0.00 H new ATOM 357 N LEU A 28 -5.653 1.754 -4.391 1.00 0.00 N ATOM 358 CA LEU A 28 -4.468 1.811 -5.239 1.00 0.00 C ATOM 359 C LEU A 28 -3.768 3.160 -5.109 1.00 0.00 C ATOM 360 O LEU A 28 -2.621 3.238 -4.668 1.00 0.00 O ATOM 361 CB LEU A 28 -4.849 1.560 -6.699 1.00 0.00 C ATOM 362 CG LEU A 28 -3.688 1.309 -7.663 1.00 0.00 C ATOM 363 CD1 LEU A 28 -3.367 -0.175 -7.737 1.00 0.00 C ATOM 364 CD2 LEU A 28 -4.015 1.856 -9.045 1.00 0.00 C ATOM 0 H LEU A 28 -6.537 1.777 -4.900 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.779 1.033 -4.910 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.518 0.700 -6.736 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.414 2.420 -7.059 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.808 1.831 -7.286 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.539 -0.334 -8.427 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.089 -0.537 -6.747 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.243 -0.720 -8.090 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.178 1.669 -9.718 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.907 1.362 -9.430 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.194 2.929 -8.979 1.00 0.00 H new ATOM 376 N THR A 29 -4.468 4.223 -5.494 1.00 0.00 N ATOM 377 CA THR A 29 -3.915 5.569 -5.420 1.00 0.00 C ATOM 378 C THR A 29 -3.277 5.827 -4.060 1.00 0.00 C ATOM 379 O THR A 29 -2.099 6.174 -3.974 1.00 0.00 O ATOM 380 CB THR A 29 -4.997 6.636 -5.677 1.00 0.00 C ATOM 381 OG1 THR A 29 -6.117 6.416 -4.812 1.00 0.00 O ATOM 382 CG2 THR A 29 -5.456 6.602 -7.127 1.00 0.00 C ATOM 0 H THR A 29 -5.419 4.177 -5.860 1.00 0.00 H new ATOM 0 HA THR A 29 -3.153 5.641 -6.196 1.00 0.00 H new ATOM 0 HB THR A 29 -4.566 7.616 -5.471 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.799 7.099 -4.980 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.220 7.364 -7.285 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.607 6.798 -7.782 1.00 0.00 H new ATOM 0 HG23 THR A 29 -5.871 5.620 -7.354 1.00 0.00 H new ATOM 390 N GLN A 30 -4.061 5.655 -3.001 1.00 0.00 N ATOM 391 CA GLN A 30 -3.570 5.870 -1.645 1.00 0.00 C ATOM 392 C GLN A 30 -2.329 5.026 -1.375 1.00 0.00 C ATOM 393 O GLN A 30 -1.367 5.495 -0.767 1.00 0.00 O ATOM 394 CB GLN A 30 -4.661 5.535 -0.626 1.00 0.00 C ATOM 395 CG GLN A 30 -5.005 4.055 -0.568 1.00 0.00 C ATOM 396 CD GLN A 30 -4.035 3.263 0.287 1.00 0.00 C ATOM 397 OE1 GLN A 30 -3.076 3.813 0.828 1.00 0.00 O ATOM 398 NE2 GLN A 30 -4.281 1.964 0.412 1.00 0.00 N ATOM 0 H GLN A 30 -5.038 5.368 -3.056 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.300 6.921 -1.546 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.337 5.863 0.362 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.561 6.099 -0.871 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.013 3.936 -0.172 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.009 3.647 -1.579 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.088 1.551 -0.055 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.663 1.380 0.975 1.00 0.00 H new ATOM 407 N HIS A 31 -2.357 3.778 -1.831 1.00 0.00 N ATOM 408 CA HIS A 31 -1.234 2.868 -1.639 1.00 0.00 C ATOM 409 C HIS A 31 -0.015 3.335 -2.429 1.00 0.00 C ATOM 410 O HIS A 31 1.123 3.168 -1.990 1.00 0.00 O ATOM 411 CB HIS A 31 -1.619 1.451 -2.065 1.00 0.00 C ATOM 412 CG HIS A 31 -0.445 0.591 -2.417 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.238 -0.167 -1.488 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.168 0.369 -3.603 1.00 0.00 C ATOM 415 CE1 HIS A 31 1.219 -0.816 -2.089 1.00 0.00 C ATOM 416 NE2 HIS A 31 1.198 -0.508 -3.373 1.00 0.00 N ATOM 0 H HIS A 31 -3.145 3.374 -2.336 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.979 2.864 -0.579 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.177 0.977 -1.258 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.288 1.508 -2.924 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.103 0.802 -4.554 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.919 -1.485 -1.611 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.842 -0.864 -4.079 1.00 0.00 H new ATOM 424 N TRP A 32 -0.261 3.921 -3.595 1.00 0.00 N ATOM 425 CA TRP A 32 0.817 4.412 -4.446 1.00 0.00 C ATOM 426 C TRP A 32 1.601 5.518 -3.749 1.00 0.00 C ATOM 427 O TRP A 32 2.826 5.582 -3.853 1.00 0.00 O ATOM 428 CB TRP A 32 0.254 4.928 -5.772 1.00 0.00 C ATOM 429 CG TRP A 32 0.070 3.851 -6.798 1.00 0.00 C ATOM 430 CD1 TRP A 32 -0.503 2.626 -6.608 1.00 0.00 C ATOM 431 CD2 TRP A 32 0.464 3.903 -8.174 1.00 0.00 C ATOM 432 NE1 TRP A 32 -0.489 1.913 -7.782 1.00 0.00 N ATOM 433 CE2 TRP A 32 0.097 2.674 -8.758 1.00 0.00 C ATOM 434 CE3 TRP A 32 1.087 4.867 -8.969 1.00 0.00 C ATOM 435 CZ2 TRP A 32 0.336 2.388 -10.100 1.00 0.00 C ATOM 436 CZ3 TRP A 32 1.324 4.582 -10.300 1.00 0.00 C ATOM 437 CH2 TRP A 32 0.949 3.351 -10.855 1.00 0.00 C ATOM 0 H TRP A 32 -1.197 4.068 -3.973 1.00 0.00 H new ATOM 0 HA TRP A 32 1.495 3.582 -4.645 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.705 5.412 -5.588 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.924 5.690 -6.171 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -0.908 2.270 -5.672 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -0.856 0.969 -7.907 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.379 5.819 -8.551 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 0.048 1.440 -10.530 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 1.806 5.320 -10.923 1.00 0.00 H new ATOM 0 HH2 TRP A 32 1.148 3.158 -11.899 1.00 0.00 H new ATOM 448 N ILE A 33 0.888 6.385 -3.038 1.00 0.00 N ATOM 449 CA ILE A 33 1.519 7.487 -2.322 1.00 0.00 C ATOM 450 C ILE A 33 2.807 7.035 -1.643 1.00 0.00 C ATOM 451 O ILE A 33 3.841 7.697 -1.744 1.00 0.00 O ATOM 452 CB ILE A 33 0.574 8.083 -1.262 1.00 0.00 C ATOM 453 CG1 ILE A 33 -0.709 8.595 -1.920 1.00 0.00 C ATOM 454 CG2 ILE A 33 1.270 9.204 -0.503 1.00 0.00 C ATOM 455 CD1 ILE A 33 -1.779 8.995 -0.928 1.00 0.00 C ATOM 0 H ILE A 33 -0.127 6.346 -2.942 1.00 0.00 H new ATOM 0 HA ILE A 33 1.751 8.253 -3.062 1.00 0.00 H new ATOM 0 HB ILE A 33 0.308 7.300 -0.552 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -0.468 9.453 -2.548 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -1.105 7.820 -2.577 1.00 0.00 H new ATOM 0 HG21 ILE A 33 0.590 9.616 0.243 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.158 8.811 -0.007 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.562 9.989 -1.200 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.659 9.348 -1.465 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -2.048 8.134 -0.316 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -1.401 9.792 -0.287 1.00 0.00 H new ATOM 467 N THR A 34 2.739 5.903 -0.950 1.00 0.00 N ATOM 468 CA THR A 34 3.899 5.361 -0.254 1.00 0.00 C ATOM 469 C THR A 34 5.111 5.293 -1.177 1.00 0.00 C ATOM 470 O THR A 34 6.240 5.548 -0.756 1.00 0.00 O ATOM 471 CB THR A 34 3.614 3.955 0.304 1.00 0.00 C ATOM 472 OG1 THR A 34 3.372 3.040 -0.771 1.00 0.00 O ATOM 473 CG2 THR A 34 2.412 3.977 1.237 1.00 0.00 C ATOM 0 H THR A 34 1.892 5.343 -0.856 1.00 0.00 H new ATOM 0 HA THR A 34 4.113 6.035 0.575 1.00 0.00 H new ATOM 0 HB THR A 34 4.488 3.629 0.868 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.420 3.054 -1.004 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.230 2.973 1.619 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.610 4.652 2.070 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.534 4.323 0.691 1.00 0.00 H new ATOM 481 N HIS A 35 4.870 4.947 -2.438 1.00 0.00 N ATOM 482 CA HIS A 35 5.943 4.846 -3.421 1.00 0.00 C ATOM 483 C HIS A 35 6.574 6.212 -3.678 1.00 0.00 C ATOM 484 O HIS A 35 7.773 6.314 -3.940 1.00 0.00 O ATOM 485 CB HIS A 35 5.410 4.263 -4.730 1.00 0.00 C ATOM 486 CG HIS A 35 5.034 2.817 -4.632 1.00 0.00 C ATOM 487 ND1 HIS A 35 5.797 1.885 -3.960 1.00 0.00 N ATOM 488 CD2 HIS A 35 3.968 2.144 -5.125 1.00 0.00 C ATOM 489 CE1 HIS A 35 5.217 0.701 -4.045 1.00 0.00 C ATOM 490 NE2 HIS A 35 4.105 0.831 -4.747 1.00 0.00 N ATOM 0 H HIS A 35 3.942 4.732 -2.803 1.00 0.00 H new ATOM 0 HA HIS A 35 6.708 4.181 -3.021 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.538 4.836 -5.045 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.167 4.381 -5.506 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.160 2.562 -5.707 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.588 -0.217 -3.614 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.454 0.078 -4.972 1.00 0.00 H new ATOM 498 N THR A 36 5.759 7.259 -3.602 1.00 0.00 N ATOM 499 CA THR A 36 6.237 8.617 -3.828 1.00 0.00 C ATOM 500 C THR A 36 6.924 9.173 -2.586 1.00 0.00 C ATOM 501 O THR A 36 6.706 10.324 -2.207 1.00 0.00 O ATOM 502 CB THR A 36 5.085 9.559 -4.228 1.00 0.00 C ATOM 503 OG1 THR A 36 4.306 8.963 -5.271 1.00 0.00 O ATOM 504 CG2 THR A 36 5.623 10.903 -4.695 1.00 0.00 C ATOM 0 H THR A 36 4.764 7.192 -3.386 1.00 0.00 H new ATOM 0 HA THR A 36 6.956 8.566 -4.645 1.00 0.00 H new ATOM 0 HB THR A 36 4.456 9.722 -3.353 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.575 9.567 -5.519 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.792 11.551 -4.972 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.192 11.367 -3.889 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.271 10.755 -5.559 1.00 0.00 H new