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 120:sc= -0.607 USER MOD Set 1.2: A 18 CYS SG : rot -53:sc= -0.0205 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.315 K(o=-0.69,f=-2.4) USER MOD Set 1.4: A 35 HIS : no HD1:sc= 0.249 K(o=-0.69,f=-3.3) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 SER OG : rot -57:sc= 0.0981 USER MOD Single : A 20 LYS NZ :NH3+ 158:sc= -0.106 (180deg=-0.604) USER MOD Single : A 21 SER OG : rot 35:sc= 0.426 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= -0.129 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.128 X(o=-0.13,f=-0.49) USER MOD Single : A 34 THR OG1 : rot -100:sc= 1.17 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 139 N TYR A 13 -6.952 -3.758 -10.969 1.00 0.00 N ATOM 140 CA TYR A 13 -6.131 -2.844 -10.184 1.00 0.00 C ATOM 141 C TYR A 13 -5.026 -3.597 -9.450 1.00 0.00 C ATOM 142 O TYR A 13 -5.238 -4.119 -8.356 1.00 0.00 O ATOM 143 CB TYR A 13 -6.997 -2.081 -9.181 1.00 0.00 C ATOM 144 CG TYR A 13 -8.193 -1.400 -9.807 1.00 0.00 C ATOM 145 CD1 TYR A 13 -8.029 -0.358 -10.711 1.00 0.00 C ATOM 146 CD2 TYR A 13 -9.486 -1.800 -9.496 1.00 0.00 C ATOM 147 CE1 TYR A 13 -9.119 0.267 -11.286 1.00 0.00 C ATOM 148 CE2 TYR A 13 -10.582 -1.181 -10.066 1.00 0.00 C ATOM 149 CZ TYR A 13 -10.393 -0.148 -10.960 1.00 0.00 C ATOM 150 OH TYR A 13 -11.481 0.471 -11.531 1.00 0.00 O ATOM 0 HA TYR A 13 -5.668 -2.133 -10.869 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.344 -2.773 -8.414 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.384 -1.332 -8.681 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.033 -0.031 -10.969 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.638 -2.609 -8.797 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.974 1.076 -11.987 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.581 -1.504 -9.813 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.305 0.059 -11.196 1.00 0.00 H new ATOM 160 N GLN A 14 -3.847 -3.649 -10.061 1.00 0.00 N ATOM 161 CA GLN A 14 -2.708 -4.339 -9.466 1.00 0.00 C ATOM 162 C GLN A 14 -1.472 -3.445 -9.461 1.00 0.00 C ATOM 163 O GLN A 14 -0.888 -3.170 -10.510 1.00 0.00 O ATOM 164 CB GLN A 14 -2.414 -5.632 -10.228 1.00 0.00 C ATOM 165 CG GLN A 14 -1.258 -6.431 -9.647 1.00 0.00 C ATOM 166 CD GLN A 14 -0.859 -7.602 -10.523 1.00 0.00 C ATOM 167 OE1 GLN A 14 -1.548 -8.621 -10.569 1.00 0.00 O ATOM 168 NE2 GLN A 14 0.260 -7.462 -11.225 1.00 0.00 N ATOM 0 H GLN A 14 -3.655 -3.222 -10.967 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.961 -4.583 -8.434 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.309 -6.254 -10.231 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.191 -5.389 -11.267 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.399 -5.774 -9.512 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.536 -6.799 -8.659 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.800 -6.600 -11.157 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.579 -8.217 -11.832 1.00 0.00 H new ATOM 177 N CYS A 15 -1.080 -2.994 -8.275 1.00 0.00 N ATOM 178 CA CYS A 15 0.086 -2.130 -8.132 1.00 0.00 C ATOM 179 C CYS A 15 1.266 -2.672 -8.935 1.00 0.00 C ATOM 180 O CYS A 15 1.822 -3.721 -8.610 1.00 0.00 O ATOM 181 CB CYS A 15 0.474 -2.001 -6.658 1.00 0.00 C ATOM 182 SG CYS A 15 1.868 -0.868 -6.352 1.00 0.00 S ATOM 0 H CYS A 15 -1.553 -3.212 -7.398 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.173 -1.145 -8.520 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.392 -1.655 -6.094 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.731 -2.988 -6.273 1.00 0.00 H new ATOM 0 HG CYS A 15 1.480 0.096 -5.571 1.00 0.00 H new ATOM 187 N SER A 16 1.642 -1.948 -9.984 1.00 0.00 N ATOM 188 CA SER A 16 2.753 -2.357 -10.836 1.00 0.00 C ATOM 189 C SER A 16 4.072 -1.794 -10.315 1.00 0.00 C ATOM 190 O SER A 16 4.912 -1.336 -11.090 1.00 0.00 O ATOM 191 CB SER A 16 2.519 -1.892 -12.274 1.00 0.00 C ATOM 192 OG SER A 16 3.363 -2.585 -13.178 1.00 0.00 O ATOM 0 H SER A 16 1.194 -1.076 -10.265 1.00 0.00 H new ATOM 0 HA SER A 16 2.810 -3.445 -10.819 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.476 -2.055 -12.547 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.704 -0.820 -12.348 1.00 0.00 H new ATOM 0 HG SER A 16 4.298 -2.460 -12.913 1.00 0.00 H new ATOM 198 N GLU A 17 4.246 -1.832 -8.998 1.00 0.00 N ATOM 199 CA GLU A 17 5.463 -1.325 -8.373 1.00 0.00 C ATOM 200 C GLU A 17 6.031 -2.340 -7.386 1.00 0.00 C ATOM 201 O GLU A 17 7.226 -2.638 -7.404 1.00 0.00 O ATOM 202 CB GLU A 17 5.181 -0.003 -7.657 1.00 0.00 C ATOM 203 CG GLU A 17 5.202 1.205 -8.578 1.00 0.00 C ATOM 204 CD GLU A 17 6.578 1.478 -9.152 1.00 0.00 C ATOM 205 OE1 GLU A 17 7.576 1.071 -8.521 1.00 0.00 O ATOM 206 OE2 GLU A 17 6.658 2.100 -10.232 1.00 0.00 O ATOM 0 H GLU A 17 3.560 -2.208 -8.343 1.00 0.00 H new ATOM 0 HA GLU A 17 6.201 -1.155 -9.157 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.206 -0.063 -7.172 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.921 0.139 -6.869 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.497 1.047 -9.394 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.861 2.082 -8.028 1.00 0.00 H new ATOM 213 N CYS A 18 5.168 -2.868 -6.526 1.00 0.00 N ATOM 214 CA CYS A 18 5.582 -3.849 -5.530 1.00 0.00 C ATOM 215 C CYS A 18 4.882 -5.185 -5.758 1.00 0.00 C ATOM 216 O CYS A 18 5.507 -6.243 -5.700 1.00 0.00 O ATOM 217 CB CYS A 18 5.277 -3.336 -4.121 1.00 0.00 C ATOM 218 SG CYS A 18 3.505 -3.070 -3.793 1.00 0.00 S ATOM 0 H CYS A 18 4.176 -2.633 -6.498 1.00 0.00 H new ATOM 0 HA CYS A 18 6.657 -4.000 -5.631 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.667 -4.049 -3.394 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.809 -2.398 -3.965 1.00 0.00 H new ATOM 0 HG CYS A 18 3.004 -2.301 -4.713 1.00 0.00 H new ATOM 223 N GLY A 19 3.580 -5.128 -6.020 1.00 0.00 N ATOM 224 CA GLY A 19 2.816 -6.340 -6.253 1.00 0.00 C ATOM 225 C GLY A 19 1.750 -6.566 -5.200 1.00 0.00 C ATOM 226 O GLY A 19 1.776 -7.568 -4.484 1.00 0.00 O ATOM 0 H GLY A 19 3.040 -4.264 -6.075 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.346 -6.286 -7.235 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.493 -7.194 -6.270 1.00 0.00 H new ATOM 230 N LYS A 20 0.810 -5.632 -5.101 1.00 0.00 N ATOM 231 CA LYS A 20 -0.270 -5.733 -4.127 1.00 0.00 C ATOM 232 C LYS A 20 -1.620 -5.463 -4.782 1.00 0.00 C ATOM 233 O LYS A 20 -1.836 -4.403 -5.370 1.00 0.00 O ATOM 234 CB LYS A 20 -0.042 -4.746 -2.979 1.00 0.00 C ATOM 235 CG LYS A 20 0.804 -5.310 -1.851 1.00 0.00 C ATOM 236 CD LYS A 20 0.757 -4.421 -0.620 1.00 0.00 C ATOM 237 CE LYS A 20 -0.520 -4.640 0.177 1.00 0.00 C ATOM 238 NZ LYS A 20 -0.612 -6.029 0.706 1.00 0.00 N ATOM 0 H LYS A 20 0.775 -4.796 -5.684 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.275 -6.748 -3.731 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.441 -3.851 -3.371 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.008 -4.438 -2.579 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.450 -6.308 -1.594 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.836 -5.414 -2.186 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.621 -4.626 0.012 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.824 -3.376 -0.922 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.557 -3.933 1.005 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.383 -4.435 -0.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.260 -6.049 1.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.971 -6.661 -0.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.331 -6.349 1.007 1.00 0.00 H new ATOM 252 N SER A 21 -2.528 -6.429 -4.676 1.00 0.00 N ATOM 253 CA SER A 21 -3.857 -6.297 -5.260 1.00 0.00 C ATOM 254 C SER A 21 -4.881 -5.906 -4.199 1.00 0.00 C ATOM 255 O SER A 21 -5.153 -6.669 -3.272 1.00 0.00 O ATOM 256 CB SER A 21 -4.275 -7.607 -5.930 1.00 0.00 C ATOM 257 OG SER A 21 -4.220 -8.688 -5.016 1.00 0.00 O ATOM 0 H SER A 21 -2.367 -7.312 -4.191 1.00 0.00 H new ATOM 0 HA SER A 21 -3.820 -5.508 -6.011 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.287 -7.511 -6.324 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.621 -7.810 -6.778 1.00 0.00 H new ATOM 0 HG SER A 21 -4.478 -8.375 -4.124 1.00 0.00 H new ATOM 263 N PHE A 22 -5.444 -4.711 -4.342 1.00 0.00 N ATOM 264 CA PHE A 22 -6.438 -4.216 -3.396 1.00 0.00 C ATOM 265 C PHE A 22 -7.847 -4.357 -3.963 1.00 0.00 C ATOM 266 O PHE A 22 -8.028 -4.527 -5.169 1.00 0.00 O ATOM 267 CB PHE A 22 -6.159 -2.752 -3.050 1.00 0.00 C ATOM 268 CG PHE A 22 -4.751 -2.502 -2.591 1.00 0.00 C ATOM 269 CD1 PHE A 22 -3.705 -2.484 -3.500 1.00 0.00 C ATOM 270 CD2 PHE A 22 -4.473 -2.285 -1.251 1.00 0.00 C ATOM 271 CE1 PHE A 22 -2.408 -2.254 -3.081 1.00 0.00 C ATOM 272 CE2 PHE A 22 -3.178 -2.054 -0.826 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.144 -2.040 -1.742 1.00 0.00 C ATOM 0 H PHE A 22 -5.229 -4.067 -5.104 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.369 -4.816 -2.489 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.362 -2.135 -3.925 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.849 -2.434 -2.269 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.906 -2.652 -4.548 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.277 -2.296 -0.530 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.602 -2.242 -3.800 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.975 -1.885 0.221 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.131 -1.862 -1.412 1.00 0.00 H new ATOM 283 N SER A 23 -8.842 -4.286 -3.085 1.00 0.00 N ATOM 284 CA SER A 23 -10.236 -4.410 -3.496 1.00 0.00 C ATOM 285 C SER A 23 -10.874 -3.035 -3.673 1.00 0.00 C ATOM 286 O SER A 23 -12.003 -2.803 -3.242 1.00 0.00 O ATOM 287 CB SER A 23 -11.023 -5.223 -2.467 1.00 0.00 C ATOM 288 OG SER A 23 -10.819 -6.613 -2.650 1.00 0.00 O ATOM 0 H SER A 23 -8.709 -4.143 -2.084 1.00 0.00 H new ATOM 0 HA SER A 23 -10.262 -4.929 -4.454 1.00 0.00 H new ATOM 0 HB2 SER A 23 -10.716 -4.937 -1.461 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.085 -4.994 -2.553 1.00 0.00 H new ATOM 0 HG SER A 23 -11.332 -7.110 -1.979 1.00 0.00 H new ATOM 294 N GLY A 24 -10.142 -2.127 -4.310 1.00 0.00 N ATOM 295 CA GLY A 24 -10.652 -0.786 -4.532 1.00 0.00 C ATOM 296 C GLY A 24 -9.612 0.137 -5.135 1.00 0.00 C ATOM 297 O GLY A 24 -8.516 0.286 -4.593 1.00 0.00 O ATOM 0 H GLY A 24 -9.205 -2.295 -4.676 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.517 -0.834 -5.193 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -10.997 -0.370 -3.585 1.00 0.00 H new ATOM 301 N SER A 25 -9.954 0.758 -6.259 1.00 0.00 N ATOM 302 CA SER A 25 -9.039 1.668 -6.939 1.00 0.00 C ATOM 303 C SER A 25 -8.712 2.868 -6.056 1.00 0.00 C ATOM 304 O SER A 25 -7.554 3.273 -5.944 1.00 0.00 O ATOM 305 CB SER A 25 -9.646 2.142 -8.260 1.00 0.00 C ATOM 306 OG SER A 25 -10.727 3.031 -8.035 1.00 0.00 O ATOM 0 H SER A 25 -10.858 0.648 -6.718 1.00 0.00 H new ATOM 0 HA SER A 25 -8.115 1.128 -7.146 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.881 2.638 -8.858 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.992 1.282 -8.834 1.00 0.00 H new ATOM 0 HG SER A 25 -11.097 3.321 -8.895 1.00 0.00 H new ATOM 312 N TYR A 26 -9.739 3.434 -5.433 1.00 0.00 N ATOM 313 CA TYR A 26 -9.563 4.590 -4.562 1.00 0.00 C ATOM 314 C TYR A 26 -8.459 4.338 -3.539 1.00 0.00 C ATOM 315 O TYR A 26 -7.701 5.244 -3.191 1.00 0.00 O ATOM 316 CB TYR A 26 -10.873 4.919 -3.844 1.00 0.00 C ATOM 317 CG TYR A 26 -10.834 6.223 -3.080 1.00 0.00 C ATOM 318 CD1 TYR A 26 -10.036 6.367 -1.952 1.00 0.00 C ATOM 319 CD2 TYR A 26 -11.595 7.312 -3.488 1.00 0.00 C ATOM 320 CE1 TYR A 26 -9.998 7.557 -1.251 1.00 0.00 C ATOM 321 CE2 TYR A 26 -11.562 8.506 -2.794 1.00 0.00 C ATOM 322 CZ TYR A 26 -10.763 8.623 -1.676 1.00 0.00 C ATOM 323 OH TYR A 26 -10.727 9.811 -0.981 1.00 0.00 O ATOM 0 H TYR A 26 -10.703 3.111 -5.515 1.00 0.00 H new ATOM 0 HA TYR A 26 -9.273 5.439 -5.182 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -11.679 4.961 -4.577 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -11.112 4.110 -3.154 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.435 5.534 -1.617 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -12.223 7.223 -4.362 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -9.373 7.652 -0.375 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -12.159 9.343 -3.125 1.00 0.00 H new ATOM 0 HH TYR A 26 -11.322 10.460 -1.412 1.00 0.00 H new ATOM 333 N ARG A 27 -8.374 3.101 -3.062 1.00 0.00 N ATOM 334 CA ARG A 27 -7.364 2.728 -2.079 1.00 0.00 C ATOM 335 C ARG A 27 -6.007 2.522 -2.745 1.00 0.00 C ATOM 336 O ARG A 27 -4.971 2.908 -2.202 1.00 0.00 O ATOM 337 CB ARG A 27 -7.782 1.453 -1.344 1.00 0.00 C ATOM 338 CG ARG A 27 -8.713 1.705 -0.169 1.00 0.00 C ATOM 339 CD ARG A 27 -8.650 0.573 0.844 1.00 0.00 C ATOM 340 NE ARG A 27 -9.508 -0.547 0.467 1.00 0.00 N ATOM 341 CZ ARG A 27 -9.471 -1.734 1.062 1.00 0.00 C ATOM 342 NH1 ARG A 27 -8.623 -1.954 2.057 1.00 0.00 N ATOM 343 NH2 ARG A 27 -10.284 -2.704 0.663 1.00 0.00 N ATOM 0 H ARG A 27 -8.993 2.339 -3.340 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.277 3.542 -1.359 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.273 0.782 -2.049 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.889 0.941 -0.986 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.444 2.644 0.315 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -9.735 1.815 -0.530 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -7.621 0.226 0.936 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.950 0.946 1.823 1.00 0.00 H new ATOM 0 HE ARG A 27 -10.172 -0.410 -0.295 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.997 -1.211 2.367 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -8.597 -2.866 2.512 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -10.939 -2.539 -0.102 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -10.254 -3.615 1.121 1.00 0.00 H new ATOM 357 N LEU A 28 -6.020 1.910 -3.925 1.00 0.00 N ATOM 358 CA LEU A 28 -4.790 1.651 -4.666 1.00 0.00 C ATOM 359 C LEU A 28 -3.897 2.887 -4.686 1.00 0.00 C ATOM 360 O LEU A 28 -2.806 2.888 -4.114 1.00 0.00 O ATOM 361 CB LEU A 28 -5.115 1.220 -6.097 1.00 0.00 C ATOM 362 CG LEU A 28 -3.925 0.794 -6.956 1.00 0.00 C ATOM 363 CD1 LEU A 28 -3.664 -0.697 -6.807 1.00 0.00 C ATOM 364 CD2 LEU A 28 -4.166 1.152 -8.416 1.00 0.00 C ATOM 0 H LEU A 28 -6.868 1.584 -4.389 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.254 0.846 -4.163 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.822 0.391 -6.054 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.622 2.045 -6.597 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.042 1.332 -6.611 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.813 -0.981 -7.426 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.446 -0.926 -5.764 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.546 -1.254 -7.124 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.309 0.841 -9.013 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.061 0.642 -8.773 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.302 2.230 -8.509 1.00 0.00 H new ATOM 376 N THR A 29 -4.367 3.941 -5.347 1.00 0.00 N ATOM 377 CA THR A 29 -3.611 5.183 -5.442 1.00 0.00 C ATOM 378 C THR A 29 -2.983 5.548 -4.101 1.00 0.00 C ATOM 379 O THR A 29 -1.769 5.722 -4.002 1.00 0.00 O ATOM 380 CB THR A 29 -4.503 6.348 -5.912 1.00 0.00 C ATOM 381 OG1 THR A 29 -3.782 7.583 -5.825 1.00 0.00 O ATOM 382 CG2 THR A 29 -5.769 6.434 -5.073 1.00 0.00 C ATOM 0 H THR A 29 -5.268 3.958 -5.824 1.00 0.00 H new ATOM 0 HA THR A 29 -2.823 5.019 -6.177 1.00 0.00 H new ATOM 0 HB THR A 29 -4.785 6.164 -6.949 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.355 8.318 -6.127 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.382 7.264 -5.424 1.00 0.00 H new ATOM 0 HG22 THR A 29 -6.330 5.504 -5.165 1.00 0.00 H new ATOM 0 HG23 THR A 29 -5.503 6.596 -4.028 1.00 0.00 H new ATOM 390 N GLN A 30 -3.818 5.662 -3.073 1.00 0.00 N ATOM 391 CA GLN A 30 -3.343 6.006 -1.739 1.00 0.00 C ATOM 392 C GLN A 30 -2.112 5.185 -1.370 1.00 0.00 C ATOM 393 O GLN A 30 -1.207 5.673 -0.693 1.00 0.00 O ATOM 394 CB GLN A 30 -4.449 5.780 -0.706 1.00 0.00 C ATOM 395 CG GLN A 30 -5.394 6.961 -0.558 1.00 0.00 C ATOM 396 CD GLN A 30 -6.395 6.771 0.564 1.00 0.00 C ATOM 397 OE1 GLN A 30 -7.560 6.453 0.325 1.00 0.00 O ATOM 398 NE2 GLN A 30 -5.945 6.963 1.799 1.00 0.00 N ATOM 0 H GLN A 30 -4.826 5.521 -3.139 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.067 7.060 -1.741 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.024 4.898 -0.989 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.993 5.567 0.261 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.814 7.865 -0.373 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.929 7.113 -1.495 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.971 7.226 1.952 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.573 6.847 2.594 1.00 0.00 H new ATOM 407 N HIS A 31 -2.084 3.935 -1.821 1.00 0.00 N ATOM 408 CA HIS A 31 -0.963 3.045 -1.539 1.00 0.00 C ATOM 409 C HIS A 31 0.194 3.309 -2.497 1.00 0.00 C ATOM 410 O HIS A 31 1.349 3.017 -2.187 1.00 0.00 O ATOM 411 CB HIS A 31 -1.404 1.585 -1.643 1.00 0.00 C ATOM 412 CG HIS A 31 -0.287 0.643 -1.971 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.558 0.117 -1.016 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.122 0.132 -3.155 1.00 0.00 C ATOM 415 CE1 HIS A 31 1.439 -0.675 -1.600 1.00 0.00 C ATOM 416 NE2 HIS A 31 1.196 -0.684 -2.898 1.00 0.00 N ATOM 0 H HIS A 31 -2.824 3.515 -2.383 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.622 3.241 -0.522 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.857 1.283 -0.699 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.176 1.501 -2.408 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.315 0.329 -4.123 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.225 -1.222 -1.101 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.721 -1.211 -3.596 1.00 0.00 H new ATOM 424 N TRP A 32 -0.123 3.862 -3.663 1.00 0.00 N ATOM 425 CA TRP A 32 0.891 4.164 -4.667 1.00 0.00 C ATOM 426 C TRP A 32 1.765 5.331 -4.223 1.00 0.00 C ATOM 427 O TRP A 32 2.978 5.326 -4.436 1.00 0.00 O ATOM 428 CB TRP A 32 0.229 4.486 -6.008 1.00 0.00 C ATOM 429 CG TRP A 32 -0.065 3.270 -6.832 1.00 0.00 C ATOM 430 CD1 TRP A 32 -0.774 2.169 -6.445 1.00 0.00 C ATOM 431 CD2 TRP A 32 0.343 3.031 -8.184 1.00 0.00 C ATOM 432 NE1 TRP A 32 -0.831 1.260 -7.474 1.00 0.00 N ATOM 433 CE2 TRP A 32 -0.154 1.765 -8.552 1.00 0.00 C ATOM 434 CE3 TRP A 32 1.079 3.764 -9.119 1.00 0.00 C ATOM 435 CZ2 TRP A 32 0.063 1.219 -9.814 1.00 0.00 C ATOM 436 CZ3 TRP A 32 1.293 3.220 -10.371 1.00 0.00 C ATOM 437 CH2 TRP A 32 0.787 1.958 -10.710 1.00 0.00 C ATOM 0 H TRP A 32 -1.074 4.110 -3.936 1.00 0.00 H new ATOM 0 HA TRP A 32 1.525 3.285 -4.785 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.700 5.026 -5.826 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.879 5.152 -6.575 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -1.224 2.033 -5.473 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -1.301 0.356 -7.440 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.473 4.738 -8.868 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -0.326 0.246 -10.077 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 1.860 3.777 -11.101 1.00 0.00 H new ATOM 0 HH2 TRP A 32 0.972 1.561 -11.697 1.00 0.00 H new ATOM 448 N ILE A 33 1.142 6.330 -3.607 1.00 0.00 N ATOM 449 CA ILE A 33 1.866 7.504 -3.132 1.00 0.00 C ATOM 450 C ILE A 33 3.047 7.104 -2.255 1.00 0.00 C ATOM 451 O ILE A 33 4.114 7.716 -2.314 1.00 0.00 O ATOM 452 CB ILE A 33 0.946 8.448 -2.336 1.00 0.00 C ATOM 453 CG1 ILE A 33 -0.078 9.102 -3.266 1.00 0.00 C ATOM 454 CG2 ILE A 33 1.768 9.507 -1.617 1.00 0.00 C ATOM 455 CD1 ILE A 33 -1.360 8.311 -3.405 1.00 0.00 C ATOM 0 H ILE A 33 0.139 6.351 -3.425 1.00 0.00 H new ATOM 0 HA ILE A 33 2.233 8.027 -4.015 1.00 0.00 H new ATOM 0 HB ILE A 33 0.409 7.863 -1.589 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -0.314 10.098 -2.891 1.00 0.00 H new ATOM 0 HG13 ILE A 33 0.369 9.231 -4.252 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.103 10.167 -1.059 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.462 9.024 -0.929 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.329 10.090 -2.347 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.039 8.834 -4.079 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.136 7.324 -3.810 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -1.830 8.204 -2.427 1.00 0.00 H new ATOM 467 N THR A 34 2.850 6.071 -1.442 1.00 0.00 N ATOM 468 CA THR A 34 3.899 5.588 -0.552 1.00 0.00 C ATOM 469 C THR A 34 5.178 5.284 -1.324 1.00 0.00 C ATOM 470 O THR A 34 6.283 5.489 -0.820 1.00 0.00 O ATOM 471 CB THR A 34 3.456 4.321 0.203 1.00 0.00 C ATOM 472 OG1 THR A 34 3.334 3.224 -0.709 1.00 0.00 O ATOM 473 CG2 THR A 34 2.128 4.549 0.910 1.00 0.00 C ATOM 0 H THR A 34 1.974 5.553 -1.381 1.00 0.00 H new ATOM 0 HA THR A 34 4.092 6.383 0.169 1.00 0.00 H new ATOM 0 HB THR A 34 4.213 4.088 0.952 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.391 3.095 -0.942 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.835 3.640 1.436 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.232 5.365 1.625 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.364 4.805 0.176 1.00 0.00 H new ATOM 481 N HIS A 35 5.022 4.796 -2.551 1.00 0.00 N ATOM 482 CA HIS A 35 6.166 4.465 -3.393 1.00 0.00 C ATOM 483 C HIS A 35 6.934 5.724 -3.785 1.00 0.00 C ATOM 484 O HIS A 35 8.156 5.699 -3.931 1.00 0.00 O ATOM 485 CB HIS A 35 5.704 3.724 -4.648 1.00 0.00 C ATOM 486 CG HIS A 35 5.200 2.340 -4.375 1.00 0.00 C ATOM 487 ND1 HIS A 35 5.838 1.461 -3.526 1.00 0.00 N ATOM 488 CD2 HIS A 35 4.112 1.686 -4.843 1.00 0.00 C ATOM 489 CE1 HIS A 35 5.165 0.325 -3.485 1.00 0.00 C ATOM 490 NE2 HIS A 35 4.113 0.436 -4.275 1.00 0.00 N ATOM 0 H HIS A 35 4.115 4.621 -2.984 1.00 0.00 H new ATOM 0 HA HIS A 35 6.832 3.818 -2.822 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.915 4.301 -5.131 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.534 3.667 -5.353 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.379 2.075 -5.535 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.430 -0.546 -2.904 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.414 -0.289 -4.437 1.00 0.00 H new ATOM 498 N THR A 36 6.208 6.825 -3.955 1.00 0.00 N ATOM 499 CA THR A 36 6.820 8.093 -4.332 1.00 0.00 C ATOM 500 C THR A 36 7.218 8.899 -3.101 1.00 0.00 C ATOM 501 O THR A 36 7.128 10.127 -3.096 1.00 0.00 O ATOM 502 CB THR A 36 5.871 8.939 -5.201 1.00 0.00 C ATOM 503 OG1 THR A 36 5.231 8.110 -6.178 1.00 0.00 O ATOM 504 CG2 THR A 36 6.629 10.059 -5.898 1.00 0.00 C ATOM 0 H THR A 36 5.196 6.864 -3.837 1.00 0.00 H new ATOM 0 HA THR A 36 7.712 7.853 -4.910 1.00 0.00 H new ATOM 0 HB THR A 36 5.117 9.382 -4.550 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.628 8.655 -6.725 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.938 10.643 -6.506 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.091 10.705 -5.152 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.402 9.632 -6.537 1.00 0.00 H new