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 -137:sc= 0.325 USER MOD Set 1.2: A 18 CYS SG : rot -126:sc= 0.147 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -2.25! K(o=-2!,f=-3.7) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.174 K(o=-2,f=-3.7) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 16 SER OG : rot -58:sc= 0.285 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= -0.0864 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 74:sc= 0.336 USER MOD Single : A 30 GLN : amide:sc= -0.0189 K(o=-0.019,f=-1.2) USER MOD Single : A 34 THR OG1 : rot -50:sc= 1.15 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 139 N TYR A 13 -6.874 -4.130 -10.490 1.00 0.00 N ATOM 140 CA TYR A 13 -6.346 -2.999 -9.737 1.00 0.00 C ATOM 141 C TYR A 13 -5.051 -3.376 -9.023 1.00 0.00 C ATOM 142 O TYR A 13 -4.860 -3.053 -7.851 1.00 0.00 O ATOM 143 CB TYR A 13 -7.379 -2.511 -8.719 1.00 0.00 C ATOM 144 CG TYR A 13 -8.609 -1.899 -9.351 1.00 0.00 C ATOM 145 CD1 TYR A 13 -9.522 -2.684 -10.043 1.00 0.00 C ATOM 146 CD2 TYR A 13 -8.857 -0.535 -9.257 1.00 0.00 C ATOM 147 CE1 TYR A 13 -10.647 -2.130 -10.622 1.00 0.00 C ATOM 148 CE2 TYR A 13 -9.980 0.028 -9.832 1.00 0.00 C ATOM 149 CZ TYR A 13 -10.872 -0.773 -10.513 1.00 0.00 C ATOM 150 OH TYR A 13 -11.990 -0.216 -11.089 1.00 0.00 O ATOM 0 HA TYR A 13 -6.131 -2.195 -10.441 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.682 -3.349 -8.091 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.912 -1.775 -8.065 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.349 -3.747 -10.130 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.160 0.096 -8.725 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.346 -2.755 -11.157 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.158 1.090 -9.749 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.999 0.749 -10.919 1.00 0.00 H new ATOM 160 N GLN A 14 -4.166 -4.061 -9.740 1.00 0.00 N ATOM 161 CA GLN A 14 -2.889 -4.482 -9.176 1.00 0.00 C ATOM 162 C GLN A 14 -1.834 -3.395 -9.347 1.00 0.00 C ATOM 163 O GLN A 14 -1.793 -2.709 -10.368 1.00 0.00 O ATOM 164 CB GLN A 14 -2.417 -5.777 -9.840 1.00 0.00 C ATOM 165 CG GLN A 14 -1.046 -6.236 -9.371 1.00 0.00 C ATOM 166 CD GLN A 14 -0.663 -7.593 -9.927 1.00 0.00 C ATOM 167 OE1 GLN A 14 -1.487 -8.287 -10.524 1.00 0.00 O ATOM 168 NE2 GLN A 14 0.593 -7.979 -9.735 1.00 0.00 N ATOM 0 H GLN A 14 -4.310 -4.336 -10.712 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.032 -4.659 -8.110 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.143 -6.564 -9.639 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.393 -5.634 -10.920 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.299 -5.501 -9.670 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.034 -6.277 -8.282 1.00 0.00 H new ATOM 0 HE21 GLN A 14 1.242 -7.372 -9.235 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.908 -8.883 -10.088 1.00 0.00 H new ATOM 177 N CYS A 15 -0.980 -3.243 -8.340 1.00 0.00 N ATOM 178 CA CYS A 15 0.076 -2.239 -8.377 1.00 0.00 C ATOM 179 C CYS A 15 1.235 -2.700 -9.256 1.00 0.00 C ATOM 180 O CYS A 15 1.954 -3.638 -8.911 1.00 0.00 O ATOM 181 CB CYS A 15 0.580 -1.946 -6.962 1.00 0.00 C ATOM 182 SG CYS A 15 2.261 -1.244 -6.902 1.00 0.00 S ATOM 0 H CYS A 15 -0.999 -3.803 -7.488 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.340 -1.326 -8.804 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.109 -1.253 -6.479 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.562 -2.869 -6.383 1.00 0.00 H new ATOM 0 HG CYS A 15 2.937 -1.818 -5.952 1.00 0.00 H new ATOM 187 N SER A 16 1.409 -2.035 -10.393 1.00 0.00 N ATOM 188 CA SER A 16 2.478 -2.378 -11.324 1.00 0.00 C ATOM 189 C SER A 16 3.762 -1.631 -10.977 1.00 0.00 C ATOM 190 O SER A 16 4.437 -1.096 -11.855 1.00 0.00 O ATOM 191 CB SER A 16 2.057 -2.054 -12.759 1.00 0.00 C ATOM 192 OG SER A 16 2.980 -2.586 -13.694 1.00 0.00 O ATOM 0 H SER A 16 0.823 -1.255 -10.692 1.00 0.00 H new ATOM 0 HA SER A 16 2.668 -3.448 -11.242 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.064 -2.462 -12.951 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.988 -0.974 -12.886 1.00 0.00 H new ATOM 0 HG SER A 16 3.872 -2.220 -13.517 1.00 0.00 H new ATOM 198 N GLU A 17 4.091 -1.600 -9.690 1.00 0.00 N ATOM 199 CA GLU A 17 5.294 -0.917 -9.226 1.00 0.00 C ATOM 200 C GLU A 17 6.063 -1.785 -8.234 1.00 0.00 C ATOM 201 O GLU A 17 7.294 -1.773 -8.206 1.00 0.00 O ATOM 202 CB GLU A 17 4.930 0.420 -8.577 1.00 0.00 C ATOM 203 CG GLU A 17 4.846 1.572 -9.563 1.00 0.00 C ATOM 204 CD GLU A 17 6.205 1.986 -10.094 1.00 0.00 C ATOM 205 OE1 GLU A 17 6.908 2.747 -9.396 1.00 0.00 O ATOM 206 OE2 GLU A 17 6.565 1.549 -11.207 1.00 0.00 O ATOM 0 H GLU A 17 3.543 -2.039 -8.950 1.00 0.00 H new ATOM 0 HA GLU A 17 5.932 -0.731 -10.090 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.972 0.318 -8.068 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.672 0.658 -7.815 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.206 1.285 -10.397 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.374 2.426 -9.078 1.00 0.00 H new ATOM 213 N CYS A 18 5.328 -2.536 -7.420 1.00 0.00 N ATOM 214 CA CYS A 18 5.939 -3.408 -6.424 1.00 0.00 C ATOM 215 C CYS A 18 5.291 -4.790 -6.442 1.00 0.00 C ATOM 216 O CYS A 18 5.975 -5.809 -6.358 1.00 0.00 O ATOM 217 CB CYS A 18 5.814 -2.792 -5.030 1.00 0.00 C ATOM 218 SG CYS A 18 4.134 -2.869 -4.330 1.00 0.00 S ATOM 0 H CYS A 18 4.308 -2.558 -7.431 1.00 0.00 H new ATOM 0 HA CYS A 18 6.995 -3.517 -6.671 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.501 -3.304 -4.356 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.129 -1.750 -5.076 1.00 0.00 H new ATOM 0 HG CYS A 18 3.761 -1.678 -3.964 1.00 0.00 H new ATOM 223 N GLY A 19 3.966 -4.815 -6.551 1.00 0.00 N ATOM 224 CA GLY A 19 3.248 -6.076 -6.578 1.00 0.00 C ATOM 225 C GLY A 19 2.249 -6.198 -5.445 1.00 0.00 C ATOM 226 O GLY A 19 2.529 -6.829 -4.425 1.00 0.00 O ATOM 0 H GLY A 19 3.377 -3.985 -6.621 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.727 -6.173 -7.530 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.961 -6.898 -6.520 1.00 0.00 H new ATOM 230 N LYS A 20 1.080 -5.591 -5.621 1.00 0.00 N ATOM 231 CA LYS A 20 0.035 -5.633 -4.605 1.00 0.00 C ATOM 232 C LYS A 20 -1.348 -5.658 -5.248 1.00 0.00 C ATOM 233 O LYS A 20 -1.534 -5.167 -6.361 1.00 0.00 O ATOM 234 CB LYS A 20 0.153 -4.426 -3.671 1.00 0.00 C ATOM 235 CG LYS A 20 1.357 -4.488 -2.747 1.00 0.00 C ATOM 236 CD LYS A 20 1.083 -5.356 -1.531 1.00 0.00 C ATOM 237 CE LYS A 20 2.297 -5.436 -0.618 1.00 0.00 C ATOM 238 NZ LYS A 20 1.919 -5.803 0.775 1.00 0.00 N ATOM 0 H LYS A 20 0.833 -5.064 -6.458 1.00 0.00 H new ATOM 0 HA LYS A 20 0.164 -6.547 -4.025 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.212 -3.518 -4.270 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.753 -4.353 -3.069 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.215 -4.883 -3.291 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.621 -3.481 -2.424 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.236 -4.951 -0.977 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.803 -6.359 -1.854 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.999 -6.172 -1.010 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.812 -4.475 -0.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.773 -5.847 1.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.269 -5.087 1.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.450 -6.731 0.774 1.00 0.00 H new ATOM 252 N SER A 21 -2.315 -6.231 -4.539 1.00 0.00 N ATOM 253 CA SER A 21 -3.681 -6.322 -5.042 1.00 0.00 C ATOM 254 C SER A 21 -4.622 -5.451 -4.217 1.00 0.00 C ATOM 255 O SER A 21 -4.503 -5.373 -2.994 1.00 0.00 O ATOM 256 CB SER A 21 -4.160 -7.775 -5.019 1.00 0.00 C ATOM 257 OG SER A 21 -4.282 -8.250 -3.689 1.00 0.00 O ATOM 0 H SER A 21 -2.178 -6.639 -3.614 1.00 0.00 H new ATOM 0 HA SER A 21 -3.688 -5.961 -6.071 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.122 -7.852 -5.526 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.458 -8.402 -5.570 1.00 0.00 H new ATOM 0 HG SER A 21 -4.591 -9.180 -3.701 1.00 0.00 H new ATOM 263 N PHE A 22 -5.559 -4.796 -4.895 1.00 0.00 N ATOM 264 CA PHE A 22 -6.522 -3.928 -4.226 1.00 0.00 C ATOM 265 C PHE A 22 -7.903 -4.057 -4.862 1.00 0.00 C ATOM 266 O PHE A 22 -8.065 -4.706 -5.895 1.00 0.00 O ATOM 267 CB PHE A 22 -6.055 -2.472 -4.283 1.00 0.00 C ATOM 268 CG PHE A 22 -4.803 -2.213 -3.494 1.00 0.00 C ATOM 269 CD1 PHE A 22 -3.563 -2.563 -4.003 1.00 0.00 C ATOM 270 CD2 PHE A 22 -4.867 -1.619 -2.244 1.00 0.00 C ATOM 271 CE1 PHE A 22 -2.409 -2.325 -3.280 1.00 0.00 C ATOM 272 CE2 PHE A 22 -3.717 -1.379 -1.516 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.487 -1.733 -2.034 1.00 0.00 C ATOM 0 H PHE A 22 -5.672 -4.850 -5.907 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.591 -4.239 -3.184 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.884 -2.194 -5.323 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.851 -1.828 -3.908 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.497 -3.027 -4.976 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.826 -1.340 -1.834 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.448 -2.601 -3.688 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.780 -0.915 -0.543 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.587 -1.547 -1.466 1.00 0.00 H new ATOM 283 N SER A 23 -8.896 -3.432 -4.236 1.00 0.00 N ATOM 284 CA SER A 23 -10.264 -3.479 -4.738 1.00 0.00 C ATOM 285 C SER A 23 -10.855 -2.076 -4.837 1.00 0.00 C ATOM 286 O SER A 23 -11.727 -1.701 -4.054 1.00 0.00 O ATOM 287 CB SER A 23 -11.134 -4.348 -3.826 1.00 0.00 C ATOM 288 OG SER A 23 -12.263 -4.846 -4.523 1.00 0.00 O ATOM 0 H SER A 23 -8.778 -2.888 -3.381 1.00 0.00 H new ATOM 0 HA SER A 23 -10.244 -3.917 -5.736 1.00 0.00 H new ATOM 0 HB2 SER A 23 -10.545 -5.180 -3.440 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.462 -3.764 -2.966 1.00 0.00 H new ATOM 0 HG SER A 23 -12.802 -5.399 -3.920 1.00 0.00 H new ATOM 294 N GLY A 24 -10.373 -1.305 -5.807 1.00 0.00 N ATOM 295 CA GLY A 24 -10.864 0.048 -5.992 1.00 0.00 C ATOM 296 C GLY A 24 -9.758 1.022 -6.345 1.00 0.00 C ATOM 297 O GLY A 24 -8.615 0.854 -5.922 1.00 0.00 O ATOM 0 H GLY A 24 -9.651 -1.593 -6.468 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.615 0.054 -6.782 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.359 0.380 -5.079 1.00 0.00 H new ATOM 301 N SER A 25 -10.099 2.044 -7.124 1.00 0.00 N ATOM 302 CA SER A 25 -9.125 3.047 -7.539 1.00 0.00 C ATOM 303 C SER A 25 -8.591 3.817 -6.335 1.00 0.00 C ATOM 304 O SER A 25 -7.381 3.936 -6.146 1.00 0.00 O ATOM 305 CB SER A 25 -9.754 4.017 -8.541 1.00 0.00 C ATOM 306 OG SER A 25 -9.992 3.381 -9.785 1.00 0.00 O ATOM 0 H SER A 25 -11.042 2.199 -7.480 1.00 0.00 H new ATOM 0 HA SER A 25 -8.292 2.532 -8.017 1.00 0.00 H new ATOM 0 HB2 SER A 25 -10.692 4.402 -8.140 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.095 4.873 -8.687 1.00 0.00 H new ATOM 0 HG SER A 25 -10.396 4.021 -10.408 1.00 0.00 H new ATOM 312 N TYR A 26 -9.504 4.338 -5.523 1.00 0.00 N ATOM 313 CA TYR A 26 -9.128 5.100 -4.338 1.00 0.00 C ATOM 314 C TYR A 26 -8.139 4.317 -3.479 1.00 0.00 C ATOM 315 O TYR A 26 -7.049 4.798 -3.172 1.00 0.00 O ATOM 316 CB TYR A 26 -10.369 5.451 -3.516 1.00 0.00 C ATOM 317 CG TYR A 26 -10.052 5.953 -2.125 1.00 0.00 C ATOM 318 CD1 TYR A 26 -9.415 7.174 -1.935 1.00 0.00 C ATOM 319 CD2 TYR A 26 -10.387 5.208 -1.002 1.00 0.00 C ATOM 320 CE1 TYR A 26 -9.123 7.637 -0.667 1.00 0.00 C ATOM 321 CE2 TYR A 26 -10.100 5.663 0.270 1.00 0.00 C ATOM 322 CZ TYR A 26 -9.468 6.878 0.432 1.00 0.00 C ATOM 323 OH TYR A 26 -9.179 7.335 1.698 1.00 0.00 O ATOM 0 H TYR A 26 -10.510 4.247 -5.664 1.00 0.00 H new ATOM 0 HA TYR A 26 -8.647 6.021 -4.667 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -10.942 6.212 -4.046 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -11.005 4.569 -3.439 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.144 7.771 -2.793 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -10.881 4.256 -1.126 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.627 8.588 -0.537 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -10.369 5.071 1.132 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.489 6.682 2.360 1.00 0.00 H new ATOM 333 N ARG A 27 -8.530 3.106 -3.095 1.00 0.00 N ATOM 334 CA ARG A 27 -7.680 2.255 -2.271 1.00 0.00 C ATOM 335 C ARG A 27 -6.268 2.178 -2.844 1.00 0.00 C ATOM 336 O ARG A 27 -5.302 2.594 -2.202 1.00 0.00 O ATOM 337 CB ARG A 27 -8.276 0.850 -2.167 1.00 0.00 C ATOM 338 CG ARG A 27 -7.864 0.105 -0.907 1.00 0.00 C ATOM 339 CD ARG A 27 -8.557 0.667 0.324 1.00 0.00 C ATOM 340 NE ARG A 27 -9.874 0.071 0.531 1.00 0.00 N ATOM 341 CZ ARG A 27 -10.067 -1.090 1.148 1.00 0.00 C ATOM 342 NH1 ARG A 27 -9.033 -1.775 1.616 1.00 0.00 N ATOM 343 NH2 ARG A 27 -11.296 -1.567 1.298 1.00 0.00 N ATOM 0 H ARG A 27 -9.429 2.692 -3.341 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.626 2.695 -1.275 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -9.363 0.923 -2.197 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.971 0.270 -3.038 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.107 -0.952 -1.012 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.783 0.172 -0.780 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -7.936 0.489 1.202 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.660 1.747 0.220 1.00 0.00 H new ATOM 0 HE ARG A 27 -10.691 0.573 0.183 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -8.087 -1.411 1.503 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -9.184 -2.666 2.089 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -12.094 -1.042 0.940 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -11.443 -2.458 1.772 1.00 0.00 H new ATOM 357 N LEU A 28 -6.155 1.644 -4.055 1.00 0.00 N ATOM 358 CA LEU A 28 -4.861 1.512 -4.715 1.00 0.00 C ATOM 359 C LEU A 28 -4.005 2.755 -4.490 1.00 0.00 C ATOM 360 O LEU A 28 -2.840 2.659 -4.104 1.00 0.00 O ATOM 361 CB LEU A 28 -5.053 1.276 -6.214 1.00 0.00 C ATOM 362 CG LEU A 28 -3.787 0.955 -7.011 1.00 0.00 C ATOM 363 CD1 LEU A 28 -3.276 -0.435 -6.663 1.00 0.00 C ATOM 364 CD2 LEU A 28 -4.054 1.068 -8.505 1.00 0.00 C ATOM 0 H LEU A 28 -6.944 1.295 -4.600 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.345 0.655 -4.281 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.758 0.455 -6.345 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.514 2.165 -6.645 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.019 1.680 -6.744 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.375 -0.646 -7.239 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.045 -0.482 -5.599 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.041 -1.174 -6.901 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.143 0.836 -9.056 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.838 0.366 -8.789 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.373 2.083 -8.742 1.00 0.00 H new ATOM 376 N THR A 29 -4.592 3.923 -4.733 1.00 0.00 N ATOM 377 CA THR A 29 -3.885 5.185 -4.556 1.00 0.00 C ATOM 378 C THR A 29 -3.200 5.245 -3.196 1.00 0.00 C ATOM 379 O THR A 29 -1.992 5.466 -3.109 1.00 0.00 O ATOM 380 CB THR A 29 -4.839 6.387 -4.691 1.00 0.00 C ATOM 381 OG1 THR A 29 -5.519 6.333 -5.950 1.00 0.00 O ATOM 382 CG2 THR A 29 -4.077 7.698 -4.576 1.00 0.00 C ATOM 0 H THR A 29 -5.556 4.021 -5.053 1.00 0.00 H new ATOM 0 HA THR A 29 -3.132 5.238 -5.342 1.00 0.00 H new ATOM 0 HB THR A 29 -5.568 6.337 -3.882 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.197 5.626 -5.926 1.00 0.00 H new ATOM 0 HG21 THR A 29 -4.771 8.532 -4.674 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.584 7.749 -3.605 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.328 7.754 -5.366 1.00 0.00 H new ATOM 390 N GLN A 30 -3.978 5.047 -2.137 1.00 0.00 N ATOM 391 CA GLN A 30 -3.445 5.079 -0.780 1.00 0.00 C ATOM 392 C GLN A 30 -2.106 4.352 -0.705 1.00 0.00 C ATOM 393 O GLN A 30 -1.142 4.863 -0.133 1.00 0.00 O ATOM 394 CB GLN A 30 -4.437 4.446 0.196 1.00 0.00 C ATOM 395 CG GLN A 30 -5.569 5.376 0.601 1.00 0.00 C ATOM 396 CD GLN A 30 -5.163 6.349 1.690 1.00 0.00 C ATOM 397 OE1 GLN A 30 -4.379 7.269 1.456 1.00 0.00 O ATOM 398 NE2 GLN A 30 -5.697 6.152 2.890 1.00 0.00 N ATOM 0 H GLN A 30 -4.980 4.863 -2.192 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.289 6.121 -0.502 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.859 3.550 -0.258 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.901 4.128 1.090 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.906 5.934 -0.273 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.416 4.783 0.946 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.343 5.377 3.040 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.461 6.776 3.662 1.00 0.00 H new ATOM 407 N HIS A 31 -2.053 3.157 -1.285 1.00 0.00 N ATOM 408 CA HIS A 31 -0.831 2.361 -1.284 1.00 0.00 C ATOM 409 C HIS A 31 0.214 2.967 -2.215 1.00 0.00 C ATOM 410 O HIS A 31 1.409 2.949 -1.919 1.00 0.00 O ATOM 411 CB HIS A 31 -1.135 0.923 -1.705 1.00 0.00 C ATOM 412 CG HIS A 31 0.075 0.162 -2.155 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.903 -0.517 -1.287 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.594 -0.025 -3.391 1.00 0.00 C ATOM 415 CE1 HIS A 31 1.879 -1.088 -1.969 1.00 0.00 C ATOM 416 NE2 HIS A 31 1.715 -0.805 -3.249 1.00 0.00 N ATOM 0 H HIS A 31 -2.842 2.719 -1.761 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.429 2.358 -0.271 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.594 0.397 -0.868 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.867 0.937 -2.513 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.781 -0.570 -0.276 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.200 0.367 -4.317 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.676 -1.685 -1.551 1.00 0.00 H new ATOM 424 N TRP A 32 -0.244 3.501 -3.342 1.00 0.00 N ATOM 425 CA TRP A 32 0.652 4.111 -4.317 1.00 0.00 C ATOM 426 C TRP A 32 1.417 5.277 -3.699 1.00 0.00 C ATOM 427 O TRP A 32 2.524 5.603 -4.130 1.00 0.00 O ATOM 428 CB TRP A 32 -0.138 4.593 -5.535 1.00 0.00 C ATOM 429 CG TRP A 32 -0.275 3.551 -6.604 1.00 0.00 C ATOM 430 CD1 TRP A 32 -0.747 2.279 -6.453 1.00 0.00 C ATOM 431 CD2 TRP A 32 0.065 3.693 -7.987 1.00 0.00 C ATOM 432 NE1 TRP A 32 -0.720 1.621 -7.659 1.00 0.00 N ATOM 433 CE2 TRP A 32 -0.227 2.467 -8.616 1.00 0.00 C ATOM 434 CE3 TRP A 32 0.587 4.737 -8.757 1.00 0.00 C ATOM 435 CZ2 TRP A 32 -0.013 2.259 -9.976 1.00 0.00 C ATOM 436 CZ3 TRP A 32 0.798 4.528 -10.106 1.00 0.00 C ATOM 437 CH2 TRP A 32 0.498 3.298 -10.705 1.00 0.00 C ATOM 0 H TRP A 32 -1.230 3.524 -3.603 1.00 0.00 H new ATOM 0 HA TRP A 32 1.371 3.356 -4.634 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -1.131 4.907 -5.214 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.354 5.471 -5.954 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -1.091 1.852 -5.522 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -1.019 0.658 -7.816 1.00 0.00 H new ATOM 0 HE3 TRP A 32 0.821 5.690 -8.305 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -0.242 1.311 -10.439 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 1.202 5.327 -10.710 1.00 0.00 H new ATOM 0 HH2 TRP A 32 0.673 3.167 -11.763 1.00 0.00 H new ATOM 448 N ILE A 33 0.822 5.900 -2.688 1.00 0.00 N ATOM 449 CA ILE A 33 1.449 7.028 -2.011 1.00 0.00 C ATOM 450 C ILE A 33 2.806 6.638 -1.435 1.00 0.00 C ATOM 451 O ILE A 33 3.712 7.466 -1.333 1.00 0.00 O ATOM 452 CB ILE A 33 0.559 7.569 -0.877 1.00 0.00 C ATOM 453 CG1 ILE A 33 -0.786 8.039 -1.435 1.00 0.00 C ATOM 454 CG2 ILE A 33 1.262 8.705 -0.148 1.00 0.00 C ATOM 455 CD1 ILE A 33 -1.708 8.616 -0.383 1.00 0.00 C ATOM 0 H ILE A 33 -0.094 5.643 -2.319 1.00 0.00 H new ATOM 0 HA ILE A 33 1.585 7.809 -2.759 1.00 0.00 H new ATOM 0 HB ILE A 33 0.375 6.765 -0.165 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -0.609 8.792 -2.203 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -1.282 7.199 -1.920 1.00 0.00 H new ATOM 0 HG21 ILE A 33 0.620 9.077 0.651 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.197 8.341 0.278 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.473 9.512 -0.850 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.642 8.928 -0.850 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.916 7.859 0.373 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -1.231 9.477 0.086 1.00 0.00 H new ATOM 467 N THR A 34 2.941 5.369 -1.060 1.00 0.00 N ATOM 468 CA THR A 34 4.188 4.868 -0.494 1.00 0.00 C ATOM 469 C THR A 34 5.296 4.846 -1.540 1.00 0.00 C ATOM 470 O THR A 34 6.479 4.771 -1.205 1.00 0.00 O ATOM 471 CB THR A 34 4.013 3.451 0.082 1.00 0.00 C ATOM 472 OG1 THR A 34 3.693 2.531 -0.968 1.00 0.00 O ATOM 473 CG2 THR A 34 2.916 3.426 1.136 1.00 0.00 C ATOM 0 H THR A 34 2.202 4.670 -1.138 1.00 0.00 H new ATOM 0 HA THR A 34 4.466 5.548 0.311 1.00 0.00 H new ATOM 0 HB THR A 34 4.952 3.155 0.550 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.948 2.885 -1.498 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.811 2.414 1.528 1.00 0.00 H new ATOM 0 HG22 THR A 34 3.176 4.105 1.948 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.974 3.741 0.688 1.00 0.00 H new ATOM 481 N HIS A 35 4.907 4.913 -2.810 1.00 0.00 N ATOM 482 CA HIS A 35 5.869 4.902 -3.906 1.00 0.00 C ATOM 483 C HIS A 35 6.300 6.321 -4.265 1.00 0.00 C ATOM 484 O HIS A 35 7.466 6.568 -4.574 1.00 0.00 O ATOM 485 CB HIS A 35 5.270 4.213 -5.132 1.00 0.00 C ATOM 486 CG HIS A 35 4.913 2.777 -4.898 1.00 0.00 C ATOM 487 ND1 HIS A 35 5.768 1.877 -4.297 1.00 0.00 N ATOM 488 CD2 HIS A 35 3.784 2.087 -5.185 1.00 0.00 C ATOM 489 CE1 HIS A 35 5.182 0.696 -4.227 1.00 0.00 C ATOM 490 NE2 HIS A 35 3.977 0.796 -4.758 1.00 0.00 N ATOM 0 H HIS A 35 3.933 4.975 -3.105 1.00 0.00 H new ATOM 0 HA HIS A 35 6.748 4.346 -3.579 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.377 4.755 -5.443 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.981 4.272 -5.956 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.897 2.479 -5.661 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.615 -0.200 -3.807 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.300 0.038 -4.838 1.00 0.00 H new ATOM 498 N THR A 36 5.351 7.251 -4.223 1.00 0.00 N ATOM 499 CA THR A 36 5.631 8.644 -4.546 1.00 0.00 C ATOM 500 C THR A 36 6.241 9.373 -3.354 1.00 0.00 C ATOM 501 O THR A 36 6.991 10.335 -3.520 1.00 0.00 O ATOM 502 CB THR A 36 4.356 9.386 -4.988 1.00 0.00 C ATOM 503 OG1 THR A 36 4.665 10.748 -5.305 1.00 0.00 O ATOM 504 CG2 THR A 36 3.298 9.342 -3.896 1.00 0.00 C ATOM 0 H THR A 36 4.381 7.064 -3.968 1.00 0.00 H new ATOM 0 HA THR A 36 6.344 8.639 -5.370 1.00 0.00 H new ATOM 0 HB THR A 36 3.962 8.888 -5.874 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.849 11.212 -5.586 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.407 9.873 -4.231 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.043 8.305 -3.678 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.685 9.817 -2.995 1.00 0.00 H new