USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=12 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 82:sc= 1.57 USER MOD Set 1.2: A 18 CYS SG : rot -49:sc= 0.612 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.447 K(o=-2.3,f=-7.1) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -4.89 K(o=-2.3,f=-3!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -163:sc= -0.0134 (180deg=-0.173) USER MOD Single : A 21 SER OG : rot 180:sc=-0.00212 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= -0.0351 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc=0.000248 USER MOD Single : A 30 GLN : amide:sc= -0.175 K(o=-0.17,f=-0.88) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 139 N TYR A 13 -7.178 -4.135 -10.420 1.00 0.00 N ATOM 140 CA TYR A 13 -6.095 -3.223 -10.069 1.00 0.00 C ATOM 141 C TYR A 13 -4.933 -3.978 -9.432 1.00 0.00 C ATOM 142 O TYR A 13 -5.100 -4.653 -8.416 1.00 0.00 O ATOM 143 CB TYR A 13 -6.602 -2.142 -9.113 1.00 0.00 C ATOM 144 CG TYR A 13 -7.888 -1.489 -9.564 1.00 0.00 C ATOM 145 CD1 TYR A 13 -7.879 -0.468 -10.506 1.00 0.00 C ATOM 146 CD2 TYR A 13 -9.114 -1.893 -9.048 1.00 0.00 C ATOM 147 CE1 TYR A 13 -9.052 0.132 -10.920 1.00 0.00 C ATOM 148 CE2 TYR A 13 -10.292 -1.300 -9.458 1.00 0.00 C ATOM 149 CZ TYR A 13 -10.256 -0.287 -10.394 1.00 0.00 C ATOM 150 OH TYR A 13 -11.427 0.307 -10.805 1.00 0.00 O ATOM 0 HA TYR A 13 -5.739 -2.751 -10.985 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.754 -2.583 -8.128 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.834 -1.376 -9.004 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.939 -0.138 -10.922 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.146 -2.684 -8.314 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.027 0.926 -11.652 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.236 -1.627 -9.048 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.184 -0.105 -10.339 1.00 0.00 H new ATOM 160 N GLN A 14 -3.755 -3.858 -10.036 1.00 0.00 N ATOM 161 CA GLN A 14 -2.564 -4.529 -9.529 1.00 0.00 C ATOM 162 C GLN A 14 -1.386 -3.563 -9.455 1.00 0.00 C ATOM 163 O GLN A 14 -0.872 -3.115 -10.479 1.00 0.00 O ATOM 164 CB GLN A 14 -2.207 -5.721 -10.418 1.00 0.00 C ATOM 165 CG GLN A 14 -1.043 -6.545 -9.891 1.00 0.00 C ATOM 166 CD GLN A 14 -0.560 -7.578 -10.890 1.00 0.00 C ATOM 167 OE1 GLN A 14 -1.240 -7.872 -11.874 1.00 0.00 O ATOM 168 NE2 GLN A 14 0.619 -8.136 -10.642 1.00 0.00 N ATOM 0 H GLN A 14 -3.600 -3.302 -10.877 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.780 -4.888 -8.523 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.081 -6.364 -10.518 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.962 -5.359 -11.417 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.218 -5.880 -9.635 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.345 -7.047 -8.972 1.00 0.00 H new ATOM 0 HE21 GLN A 14 1.149 -7.862 -9.814 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.995 -8.838 -11.279 1.00 0.00 H new ATOM 177 N CYS A 15 -0.963 -3.247 -8.235 1.00 0.00 N ATOM 178 CA CYS A 15 0.154 -2.334 -8.026 1.00 0.00 C ATOM 179 C CYS A 15 1.444 -2.913 -8.599 1.00 0.00 C ATOM 180 O CYS A 15 2.058 -3.798 -8.003 1.00 0.00 O ATOM 181 CB CYS A 15 0.331 -2.044 -6.534 1.00 0.00 C ATOM 182 SG CYS A 15 1.481 -0.678 -6.173 1.00 0.00 S ATOM 0 H CYS A 15 -1.377 -3.610 -7.376 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.068 -1.402 -8.546 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.642 -1.809 -6.103 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.689 -2.947 -6.039 1.00 0.00 H new ATOM 0 HG CYS A 15 0.858 0.457 -6.292 1.00 0.00 H new ATOM 187 N SER A 16 1.850 -2.407 -9.760 1.00 0.00 N ATOM 188 CA SER A 16 3.065 -2.875 -10.416 1.00 0.00 C ATOM 189 C SER A 16 4.302 -2.472 -9.620 1.00 0.00 C ATOM 190 O SER A 16 5.242 -3.253 -9.477 1.00 0.00 O ATOM 191 CB SER A 16 3.152 -2.313 -11.836 1.00 0.00 C ATOM 192 OG SER A 16 4.176 -2.955 -12.576 1.00 0.00 O ATOM 0 H SER A 16 1.355 -1.673 -10.265 1.00 0.00 H new ATOM 0 HA SER A 16 3.026 -3.963 -10.466 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.196 -2.445 -12.342 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.346 -1.241 -11.795 1.00 0.00 H new ATOM 0 HG SER A 16 4.211 -2.579 -13.480 1.00 0.00 H new ATOM 198 N GLU A 17 4.293 -1.247 -9.104 1.00 0.00 N ATOM 199 CA GLU A 17 5.415 -0.739 -8.323 1.00 0.00 C ATOM 200 C GLU A 17 6.021 -1.842 -7.461 1.00 0.00 C ATOM 201 O GLU A 17 7.194 -2.188 -7.609 1.00 0.00 O ATOM 202 CB GLU A 17 4.963 0.425 -7.439 1.00 0.00 C ATOM 203 CG GLU A 17 4.453 1.623 -8.222 1.00 0.00 C ATOM 204 CD GLU A 17 5.575 2.480 -8.775 1.00 0.00 C ATOM 205 OE1 GLU A 17 6.558 1.908 -9.292 1.00 0.00 O ATOM 206 OE2 GLU A 17 5.472 3.721 -8.690 1.00 0.00 O ATOM 0 H GLU A 17 3.522 -0.588 -9.213 1.00 0.00 H new ATOM 0 HA GLU A 17 6.177 -0.384 -9.017 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.176 0.077 -6.770 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.798 0.740 -6.813 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.828 1.275 -9.044 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.821 2.232 -7.576 1.00 0.00 H new ATOM 213 N CYS A 18 5.214 -2.391 -6.559 1.00 0.00 N ATOM 214 CA CYS A 18 5.669 -3.454 -5.671 1.00 0.00 C ATOM 215 C CYS A 18 5.113 -4.805 -6.111 1.00 0.00 C ATOM 216 O CYS A 18 5.841 -5.793 -6.188 1.00 0.00 O ATOM 217 CB CYS A 18 5.246 -3.160 -4.231 1.00 0.00 C ATOM 218 SG CYS A 18 3.463 -2.850 -4.028 1.00 0.00 S ATOM 0 H CYS A 18 4.241 -2.117 -6.424 1.00 0.00 H new ATOM 0 HA CYS A 18 6.757 -3.495 -5.721 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.531 -4.002 -3.601 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.798 -2.292 -3.872 1.00 0.00 H new ATOM 0 HG CYS A 18 3.070 -1.982 -4.912 1.00 0.00 H new ATOM 223 N GLY A 19 3.815 -4.839 -6.399 1.00 0.00 N ATOM 224 CA GLY A 19 3.182 -6.073 -6.827 1.00 0.00 C ATOM 225 C GLY A 19 2.092 -6.526 -5.876 1.00 0.00 C ATOM 226 O GLY A 19 1.974 -7.714 -5.575 1.00 0.00 O ATOM 0 H GLY A 19 3.191 -4.034 -6.344 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.758 -5.934 -7.821 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.937 -6.855 -6.909 1.00 0.00 H new ATOM 230 N LYS A 20 1.293 -5.577 -5.399 1.00 0.00 N ATOM 231 CA LYS A 20 0.207 -5.884 -4.476 1.00 0.00 C ATOM 232 C LYS A 20 -1.146 -5.766 -5.170 1.00 0.00 C ATOM 233 O LYS A 20 -1.222 -5.416 -6.348 1.00 0.00 O ATOM 234 CB LYS A 20 0.257 -4.945 -3.268 1.00 0.00 C ATOM 235 CG LYS A 20 -0.439 -5.500 -2.038 1.00 0.00 C ATOM 236 CD LYS A 20 0.192 -4.978 -0.758 1.00 0.00 C ATOM 237 CE LYS A 20 1.376 -5.832 -0.332 1.00 0.00 C ATOM 238 NZ LYS A 20 0.944 -7.156 0.195 1.00 0.00 N ATOM 0 H LYS A 20 1.377 -4.589 -5.637 1.00 0.00 H new ATOM 0 HA LYS A 20 0.332 -6.912 -4.135 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.298 -4.737 -3.023 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.203 -3.994 -3.538 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.494 -5.228 -2.062 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.390 -6.589 -2.051 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.519 -3.949 -0.906 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.553 -4.965 0.037 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.042 -5.979 -1.182 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.947 -5.306 0.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.723 -7.587 0.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.122 -7.030 0.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.685 -7.777 -0.598 1.00 0.00 H new ATOM 252 N SER A 21 -2.212 -6.058 -4.432 1.00 0.00 N ATOM 253 CA SER A 21 -3.563 -5.987 -4.977 1.00 0.00 C ATOM 254 C SER A 21 -4.493 -5.239 -4.027 1.00 0.00 C ATOM 255 O SER A 21 -4.274 -5.215 -2.816 1.00 0.00 O ATOM 256 CB SER A 21 -4.105 -7.393 -5.238 1.00 0.00 C ATOM 257 OG SER A 21 -5.459 -7.349 -5.654 1.00 0.00 O ATOM 0 H SER A 21 -2.166 -6.346 -3.455 1.00 0.00 H new ATOM 0 HA SER A 21 -3.520 -5.442 -5.920 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.502 -7.882 -6.003 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.019 -7.993 -4.332 1.00 0.00 H new ATOM 0 HG SER A 21 -5.781 -8.260 -5.816 1.00 0.00 H new ATOM 263 N PHE A 22 -5.533 -4.629 -4.586 1.00 0.00 N ATOM 264 CA PHE A 22 -6.498 -3.879 -3.791 1.00 0.00 C ATOM 265 C PHE A 22 -7.853 -3.821 -4.491 1.00 0.00 C ATOM 266 O PHE A 22 -7.940 -3.476 -5.669 1.00 0.00 O ATOM 267 CB PHE A 22 -5.984 -2.461 -3.531 1.00 0.00 C ATOM 268 CG PHE A 22 -4.741 -2.419 -2.689 1.00 0.00 C ATOM 269 CD1 PHE A 22 -4.826 -2.368 -1.307 1.00 0.00 C ATOM 270 CD2 PHE A 22 -3.488 -2.431 -3.280 1.00 0.00 C ATOM 271 CE1 PHE A 22 -3.683 -2.328 -0.531 1.00 0.00 C ATOM 272 CE2 PHE A 22 -2.342 -2.392 -2.508 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.440 -2.342 -1.132 1.00 0.00 C ATOM 0 H PHE A 22 -5.729 -4.639 -5.587 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.624 -4.393 -2.838 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.783 -1.975 -4.486 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.767 -1.884 -3.038 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.796 -2.359 -0.831 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.406 -2.471 -4.356 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.762 -2.286 0.545 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.371 -2.401 -2.981 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.546 -2.314 -0.527 1.00 0.00 H new ATOM 283 N SER A 23 -8.907 -4.161 -3.756 1.00 0.00 N ATOM 284 CA SER A 23 -10.257 -4.152 -4.307 1.00 0.00 C ATOM 285 C SER A 23 -10.860 -2.752 -4.246 1.00 0.00 C ATOM 286 O SER A 23 -11.975 -2.564 -3.761 1.00 0.00 O ATOM 287 CB SER A 23 -11.147 -5.137 -3.546 1.00 0.00 C ATOM 288 OG SER A 23 -10.638 -6.456 -3.633 1.00 0.00 O ATOM 0 H SER A 23 -8.852 -4.446 -2.778 1.00 0.00 H new ATOM 0 HA SER A 23 -10.199 -4.458 -5.352 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.214 -4.838 -2.500 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.158 -5.107 -3.952 1.00 0.00 H new ATOM 0 HG SER A 23 -11.223 -7.066 -3.137 1.00 0.00 H new ATOM 294 N GLY A 24 -10.112 -1.770 -4.741 1.00 0.00 N ATOM 295 CA GLY A 24 -10.588 -0.399 -4.733 1.00 0.00 C ATOM 296 C GLY A 24 -9.803 0.492 -5.675 1.00 0.00 C ATOM 297 O GLY A 24 -8.579 0.394 -5.758 1.00 0.00 O ATOM 0 H GLY A 24 -9.185 -1.900 -5.147 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.641 -0.381 -5.014 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -10.522 -0.000 -3.721 1.00 0.00 H new ATOM 301 N SER A 25 -10.509 1.364 -6.388 1.00 0.00 N ATOM 302 CA SER A 25 -9.871 2.273 -7.334 1.00 0.00 C ATOM 303 C SER A 25 -9.154 3.403 -6.601 1.00 0.00 C ATOM 304 O SER A 25 -8.051 3.800 -6.978 1.00 0.00 O ATOM 305 CB SER A 25 -10.909 2.852 -8.297 1.00 0.00 C ATOM 306 OG SER A 25 -11.778 3.750 -7.629 1.00 0.00 O ATOM 0 H SER A 25 -11.523 1.460 -6.329 1.00 0.00 H new ATOM 0 HA SER A 25 -9.134 1.707 -7.904 1.00 0.00 H new ATOM 0 HB2 SER A 25 -10.404 3.369 -9.113 1.00 0.00 H new ATOM 0 HB3 SER A 25 -11.488 2.043 -8.742 1.00 0.00 H new ATOM 0 HG SER A 25 -12.431 4.108 -8.266 1.00 0.00 H new ATOM 312 N TYR A 26 -9.788 3.916 -5.553 1.00 0.00 N ATOM 313 CA TYR A 26 -9.213 5.002 -4.768 1.00 0.00 C ATOM 314 C TYR A 26 -8.178 4.471 -3.780 1.00 0.00 C ATOM 315 O TYR A 26 -7.069 4.996 -3.684 1.00 0.00 O ATOM 316 CB TYR A 26 -10.313 5.754 -4.018 1.00 0.00 C ATOM 317 CG TYR A 26 -9.797 6.904 -3.182 1.00 0.00 C ATOM 318 CD1 TYR A 26 -9.456 8.117 -3.769 1.00 0.00 C ATOM 319 CD2 TYR A 26 -9.651 6.778 -1.806 1.00 0.00 C ATOM 320 CE1 TYR A 26 -8.984 9.170 -3.010 1.00 0.00 C ATOM 321 CE2 TYR A 26 -9.181 7.827 -1.039 1.00 0.00 C ATOM 322 CZ TYR A 26 -8.849 9.020 -1.645 1.00 0.00 C ATOM 323 OH TYR A 26 -8.380 10.067 -0.885 1.00 0.00 O ATOM 0 H TYR A 26 -10.701 3.597 -5.227 1.00 0.00 H new ATOM 0 HA TYR A 26 -8.715 5.689 -5.453 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -11.037 6.135 -4.738 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -10.844 5.055 -3.372 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.562 8.238 -4.837 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -9.909 5.845 -1.328 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.722 10.105 -3.482 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -9.074 7.713 0.030 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.346 9.798 0.057 1.00 0.00 H new ATOM 333 N ARG A 27 -8.551 3.427 -3.047 1.00 0.00 N ATOM 334 CA ARG A 27 -7.657 2.825 -2.066 1.00 0.00 C ATOM 335 C ARG A 27 -6.268 2.605 -2.658 1.00 0.00 C ATOM 336 O ARG A 27 -5.256 2.908 -2.025 1.00 0.00 O ATOM 337 CB ARG A 27 -8.229 1.495 -1.572 1.00 0.00 C ATOM 338 CG ARG A 27 -9.368 1.653 -0.579 1.00 0.00 C ATOM 339 CD ARG A 27 -8.854 2.014 0.806 1.00 0.00 C ATOM 340 NE ARG A 27 -9.943 2.274 1.744 1.00 0.00 N ATOM 341 CZ ARG A 27 -9.764 2.798 2.951 1.00 0.00 C ATOM 342 NH1 ARG A 27 -8.545 3.116 3.366 1.00 0.00 N ATOM 343 NH2 ARG A 27 -10.805 3.004 3.747 1.00 0.00 N ATOM 0 H ARG A 27 -9.466 2.981 -3.114 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.569 3.511 -1.223 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.582 0.921 -2.428 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.431 0.916 -1.107 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -10.051 2.427 -0.928 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -9.938 0.725 -0.526 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.235 1.201 1.186 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.216 2.895 0.738 1.00 0.00 H new ATOM 0 HE ARG A 27 -10.893 2.040 1.456 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.742 2.958 2.757 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -8.411 3.518 4.294 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -11.744 2.760 3.432 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -10.666 3.407 4.674 1.00 0.00 H new ATOM 357 N LEU A 28 -6.227 2.076 -3.876 1.00 0.00 N ATOM 358 CA LEU A 28 -4.962 1.814 -4.555 1.00 0.00 C ATOM 359 C LEU A 28 -4.059 3.043 -4.515 1.00 0.00 C ATOM 360 O LEU A 28 -2.932 2.984 -4.022 1.00 0.00 O ATOM 361 CB LEU A 28 -5.215 1.400 -6.005 1.00 0.00 C ATOM 362 CG LEU A 28 -3.979 1.017 -6.819 1.00 0.00 C ATOM 363 CD1 LEU A 28 -3.675 -0.465 -6.663 1.00 0.00 C ATOM 364 CD2 LEU A 28 -4.175 1.371 -8.286 1.00 0.00 C ATOM 0 H LEU A 28 -7.055 1.820 -4.414 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.460 0.999 -4.034 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.902 0.554 -6.006 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.720 2.221 -6.513 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.129 1.584 -6.440 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.792 -0.719 -7.250 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.490 -0.690 -5.613 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.525 -1.050 -7.015 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.285 1.091 -8.850 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.037 0.832 -8.678 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.343 2.444 -8.382 1.00 0.00 H new ATOM 376 N THR A 29 -4.562 4.158 -5.036 1.00 0.00 N ATOM 377 CA THR A 29 -3.802 5.401 -5.060 1.00 0.00 C ATOM 378 C THR A 29 -3.135 5.663 -3.714 1.00 0.00 C ATOM 379 O THR A 29 -1.920 5.845 -3.639 1.00 0.00 O ATOM 380 CB THR A 29 -4.699 6.601 -5.418 1.00 0.00 C ATOM 381 OG1 THR A 29 -5.454 6.313 -6.599 1.00 0.00 O ATOM 382 CG2 THR A 29 -3.864 7.854 -5.637 1.00 0.00 C ATOM 0 H THR A 29 -5.493 4.225 -5.447 1.00 0.00 H new ATOM 0 HA THR A 29 -3.036 5.289 -5.827 1.00 0.00 H new ATOM 0 HB THR A 29 -5.380 6.778 -4.586 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.023 7.080 -6.819 1.00 0.00 H new ATOM 0 HG21 THR A 29 -4.519 8.688 -5.889 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.312 8.087 -4.726 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.162 7.685 -6.453 1.00 0.00 H new ATOM 390 N GLN A 30 -3.937 5.681 -2.655 1.00 0.00 N ATOM 391 CA GLN A 30 -3.423 5.921 -1.312 1.00 0.00 C ATOM 392 C GLN A 30 -2.138 5.136 -1.072 1.00 0.00 C ATOM 393 O GLN A 30 -1.149 5.679 -0.578 1.00 0.00 O ATOM 394 CB GLN A 30 -4.471 5.538 -0.265 1.00 0.00 C ATOM 395 CG GLN A 30 -5.694 6.442 -0.269 1.00 0.00 C ATOM 396 CD GLN A 30 -5.400 7.823 0.283 1.00 0.00 C ATOM 397 OE1 GLN A 30 -4.786 8.654 -0.386 1.00 0.00 O ATOM 398 NE2 GLN A 30 -5.840 8.075 1.510 1.00 0.00 N ATOM 0 H GLN A 30 -4.945 5.532 -2.701 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.200 6.984 -1.221 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.789 4.510 -0.440 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -4.012 5.566 0.723 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.070 6.534 -1.288 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.485 5.980 0.321 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.345 7.356 2.028 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.673 8.988 1.934 1.00 0.00 H new ATOM 407 N HIS A 31 -2.158 3.855 -1.426 1.00 0.00 N ATOM 408 CA HIS A 31 -0.993 2.995 -1.250 1.00 0.00 C ATOM 409 C HIS A 31 0.160 3.453 -2.138 1.00 0.00 C ATOM 410 O HIS A 31 1.273 3.676 -1.661 1.00 0.00 O ATOM 411 CB HIS A 31 -1.352 1.543 -1.569 1.00 0.00 C ATOM 412 CG HIS A 31 -0.165 0.691 -1.897 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.677 0.172 -0.937 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.317 0.266 -3.089 1.00 0.00 C ATOM 415 CE1 HIS A 31 1.628 -0.534 -1.524 1.00 0.00 C ATOM 416 NE2 HIS A 31 1.432 -0.493 -2.829 1.00 0.00 N ATOM 0 H HIS A 31 -2.968 3.390 -1.836 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.676 3.063 -0.209 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.875 1.111 -0.716 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.045 1.525 -2.410 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.098 0.483 -4.062 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.429 -1.056 -1.022 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.014 -0.951 -3.530 1.00 0.00 H new ATOM 424 N TRP A 32 -0.114 3.590 -3.430 1.00 0.00 N ATOM 425 CA TRP A 32 0.902 4.021 -4.385 1.00 0.00 C ATOM 426 C TRP A 32 1.726 5.173 -3.820 1.00 0.00 C ATOM 427 O TRP A 32 2.910 5.311 -4.130 1.00 0.00 O ATOM 428 CB TRP A 32 0.247 4.444 -5.701 1.00 0.00 C ATOM 429 CG TRP A 32 -0.072 3.290 -6.603 1.00 0.00 C ATOM 430 CD1 TRP A 32 -0.695 2.126 -6.256 1.00 0.00 C ATOM 431 CD2 TRP A 32 0.220 3.189 -8.001 1.00 0.00 C ATOM 432 NE1 TRP A 32 -0.809 1.307 -7.354 1.00 0.00 N ATOM 433 CE2 TRP A 32 -0.256 1.937 -8.437 1.00 0.00 C ATOM 434 CE3 TRP A 32 0.835 4.036 -8.928 1.00 0.00 C ATOM 435 CZ2 TRP A 32 -0.134 1.513 -9.758 1.00 0.00 C ATOM 436 CZ3 TRP A 32 0.955 3.614 -10.238 1.00 0.00 C ATOM 437 CH2 TRP A 32 0.472 2.362 -10.644 1.00 0.00 C ATOM 0 H TRP A 32 -1.030 3.409 -3.841 1.00 0.00 H new ATOM 0 HA TRP A 32 1.569 3.180 -4.573 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.671 4.990 -5.483 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.911 5.132 -6.224 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -1.047 1.884 -5.264 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -1.236 0.381 -7.361 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.209 5.003 -8.625 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -0.504 0.548 -10.072 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 1.429 4.260 -10.962 1.00 0.00 H new ATOM 0 HH2 TRP A 32 0.580 2.062 -11.676 1.00 0.00 H new ATOM 448 N ILE A 33 1.094 5.996 -2.991 1.00 0.00 N ATOM 449 CA ILE A 33 1.771 7.135 -2.383 1.00 0.00 C ATOM 450 C ILE A 33 3.157 6.746 -1.880 1.00 0.00 C ATOM 451 O ILE A 33 4.143 7.433 -2.149 1.00 0.00 O ATOM 452 CB ILE A 33 0.956 7.714 -1.211 1.00 0.00 C ATOM 453 CG1 ILE A 33 -0.352 8.322 -1.722 1.00 0.00 C ATOM 454 CG2 ILE A 33 1.773 8.755 -0.461 1.00 0.00 C ATOM 455 CD1 ILE A 33 -1.277 8.782 -0.617 1.00 0.00 C ATOM 0 H ILE A 33 0.114 5.896 -2.725 1.00 0.00 H new ATOM 0 HA ILE A 33 1.868 7.895 -3.158 1.00 0.00 H new ATOM 0 HB ILE A 33 0.714 6.905 -0.522 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -0.121 9.169 -2.368 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.870 7.585 -2.336 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.184 9.155 0.364 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.679 8.293 -0.069 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.043 9.564 -1.140 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.184 9.202 -1.053 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.538 7.934 0.016 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -0.777 9.542 -0.017 1.00 0.00 H new ATOM 467 N THR A 34 3.226 5.638 -1.149 1.00 0.00 N ATOM 468 CA THR A 34 4.491 5.156 -0.609 1.00 0.00 C ATOM 469 C THR A 34 5.585 5.177 -1.670 1.00 0.00 C ATOM 470 O THR A 34 6.732 5.528 -1.387 1.00 0.00 O ATOM 471 CB THR A 34 4.357 3.725 -0.054 1.00 0.00 C ATOM 472 OG1 THR A 34 5.530 3.376 0.689 1.00 0.00 O ATOM 473 CG2 THR A 34 4.148 2.726 -1.182 1.00 0.00 C ATOM 0 H THR A 34 2.420 5.057 -0.917 1.00 0.00 H new ATOM 0 HA THR A 34 4.764 5.829 0.204 1.00 0.00 H new ATOM 0 HB THR A 34 3.489 3.693 0.604 1.00 0.00 H new ATOM 0 HG1 THR A 34 5.436 2.466 1.040 1.00 0.00 H new ATOM 0 HG21 THR A 34 4.056 1.722 -0.767 1.00 0.00 H new ATOM 0 HG22 THR A 34 3.238 2.978 -1.727 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.000 2.761 -1.861 1.00 0.00 H new ATOM 481 N HIS A 35 5.225 4.801 -2.893 1.00 0.00 N ATOM 482 CA HIS A 35 6.178 4.778 -3.997 1.00 0.00 C ATOM 483 C HIS A 35 6.539 6.195 -4.432 1.00 0.00 C ATOM 484 O HIS A 35 7.690 6.481 -4.763 1.00 0.00 O ATOM 485 CB HIS A 35 5.600 4.001 -5.180 1.00 0.00 C ATOM 486 CG HIS A 35 5.180 2.606 -4.833 1.00 0.00 C ATOM 487 ND1 HIS A 35 6.005 1.711 -4.184 1.00 0.00 N ATOM 488 CD2 HIS A 35 4.013 1.954 -5.045 1.00 0.00 C ATOM 489 CE1 HIS A 35 5.364 0.568 -4.015 1.00 0.00 C ATOM 490 NE2 HIS A 35 4.153 0.690 -4.528 1.00 0.00 N ATOM 0 H HIS A 35 4.281 4.508 -3.145 1.00 0.00 H new ATOM 0 HA HIS A 35 7.084 4.280 -3.653 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.740 4.543 -5.575 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.344 3.960 -5.976 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.135 2.354 -5.531 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.762 -0.316 -3.539 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.438 -0.037 -4.538 1.00 0.00 H new ATOM 498 N THR A 36 5.547 7.081 -4.430 1.00 0.00 N ATOM 499 CA THR A 36 5.760 8.467 -4.826 1.00 0.00 C ATOM 500 C THR A 36 6.903 9.095 -4.038 1.00 0.00 C ATOM 501 O THR A 36 7.765 9.768 -4.604 1.00 0.00 O ATOM 502 CB THR A 36 4.487 9.311 -4.623 1.00 0.00 C ATOM 503 OG1 THR A 36 3.391 8.722 -5.332 1.00 0.00 O ATOM 504 CG2 THR A 36 4.701 10.738 -5.106 1.00 0.00 C ATOM 0 H THR A 36 4.588 6.863 -4.158 1.00 0.00 H new ATOM 0 HA THR A 36 6.016 8.457 -5.886 1.00 0.00 H new ATOM 0 HB THR A 36 4.260 9.335 -3.557 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.585 9.263 -5.197 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.789 11.315 -4.953 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.517 11.193 -4.545 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.951 10.729 -6.167 1.00 0.00 H new