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 101:sc= 0.114 USER MOD Set 1.2: A 18 CYS SG : rot -45:sc= -1.44 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.196 K(o=-1.2,f=-4.9!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= 0.328 K(o=-1.2,f=-5.3!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 16 SER OG : rot 180:sc= 0.00249 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 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 K(o=0,f=-0.71) USER MOD Single : A 34 THR OG1 : rot -50:sc= 1.1 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 139 N TYR A 13 -7.364 -3.737 -10.086 1.00 0.00 N ATOM 140 CA TYR A 13 -6.673 -2.773 -9.238 1.00 0.00 C ATOM 141 C TYR A 13 -5.444 -3.401 -8.589 1.00 0.00 C ATOM 142 O TYR A 13 -5.433 -3.671 -7.388 1.00 0.00 O ATOM 143 CB TYR A 13 -7.618 -2.242 -8.159 1.00 0.00 C ATOM 144 CG TYR A 13 -8.866 -1.593 -8.713 1.00 0.00 C ATOM 145 CD1 TYR A 13 -8.819 -0.331 -9.291 1.00 0.00 C ATOM 146 CD2 TYR A 13 -10.093 -2.244 -8.659 1.00 0.00 C ATOM 147 CE1 TYR A 13 -9.957 0.266 -9.797 1.00 0.00 C ATOM 148 CE2 TYR A 13 -11.236 -1.655 -9.165 1.00 0.00 C ATOM 149 CZ TYR A 13 -11.163 -0.400 -9.732 1.00 0.00 C ATOM 150 OH TYR A 13 -12.299 0.190 -10.237 1.00 0.00 O ATOM 0 HA TYR A 13 -6.346 -1.944 -9.866 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.906 -3.064 -7.504 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -7.084 -1.517 -7.545 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.876 0.193 -9.346 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -10.154 -3.226 -8.214 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.903 1.249 -10.241 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -12.181 -2.175 -9.117 1.00 0.00 H new ATOM 0 HH TYR A 13 -13.063 -0.412 -10.113 1.00 0.00 H new ATOM 160 N GLN A 14 -4.410 -3.630 -9.393 1.00 0.00 N ATOM 161 CA GLN A 14 -3.175 -4.227 -8.897 1.00 0.00 C ATOM 162 C GLN A 14 -1.995 -3.282 -9.099 1.00 0.00 C ATOM 163 O GLN A 14 -1.784 -2.760 -10.194 1.00 0.00 O ATOM 164 CB GLN A 14 -2.906 -5.556 -9.605 1.00 0.00 C ATOM 165 CG GLN A 14 -1.736 -6.330 -9.021 1.00 0.00 C ATOM 166 CD GLN A 14 -1.468 -7.627 -9.758 1.00 0.00 C ATOM 167 OE1 GLN A 14 -2.362 -8.194 -10.387 1.00 0.00 O ATOM 168 NE2 GLN A 14 -0.231 -8.105 -9.686 1.00 0.00 N ATOM 0 H GLN A 14 -4.403 -3.411 -10.389 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.292 -4.410 -7.829 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.802 -6.174 -9.552 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.713 -5.363 -10.660 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.842 -5.707 -9.052 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.937 -6.547 -7.972 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.480 -7.603 -9.154 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.008 -8.974 -10.163 1.00 0.00 H new ATOM 177 N CYS A 15 -1.228 -3.066 -8.035 1.00 0.00 N ATOM 178 CA CYS A 15 -0.069 -2.183 -8.094 1.00 0.00 C ATOM 179 C CYS A 15 1.151 -2.923 -8.633 1.00 0.00 C ATOM 180 O CYS A 15 1.635 -3.874 -8.019 1.00 0.00 O ATOM 181 CB CYS A 15 0.236 -1.615 -6.707 1.00 0.00 C ATOM 182 SG CYS A 15 1.721 -0.562 -6.645 1.00 0.00 S ATOM 0 H CYS A 15 -1.388 -3.491 -7.122 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.302 -1.362 -8.772 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.622 -1.035 -6.367 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.360 -2.441 -6.007 1.00 0.00 H new ATOM 0 HG CYS A 15 1.367 0.689 -6.650 1.00 0.00 H new ATOM 187 N SER A 16 1.645 -2.480 -9.785 1.00 0.00 N ATOM 188 CA SER A 16 2.806 -3.102 -10.409 1.00 0.00 C ATOM 189 C SER A 16 4.089 -2.706 -9.684 1.00 0.00 C ATOM 190 O SER A 16 4.960 -3.541 -9.442 1.00 0.00 O ATOM 191 CB SER A 16 2.896 -2.701 -11.883 1.00 0.00 C ATOM 192 OG SER A 16 2.842 -1.293 -12.033 1.00 0.00 O ATOM 0 H SER A 16 1.259 -1.692 -10.305 1.00 0.00 H new ATOM 0 HA SER A 16 2.689 -4.183 -10.341 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.824 -3.080 -12.310 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.079 -3.161 -12.439 1.00 0.00 H new ATOM 0 HG SER A 16 2.903 -1.063 -12.984 1.00 0.00 H new ATOM 198 N GLU A 17 4.197 -1.427 -9.340 1.00 0.00 N ATOM 199 CA GLU A 17 5.373 -0.920 -8.644 1.00 0.00 C ATOM 200 C GLU A 17 5.933 -1.969 -7.686 1.00 0.00 C ATOM 201 O GLU A 17 7.138 -2.220 -7.658 1.00 0.00 O ATOM 202 CB GLU A 17 5.027 0.356 -7.874 1.00 0.00 C ATOM 203 CG GLU A 17 5.221 1.627 -8.684 1.00 0.00 C ATOM 204 CD GLU A 17 4.643 1.522 -10.082 1.00 0.00 C ATOM 205 OE1 GLU A 17 3.401 1.549 -10.213 1.00 0.00 O ATOM 206 OE2 GLU A 17 5.431 1.412 -11.044 1.00 0.00 O ATOM 0 H GLU A 17 3.484 -0.723 -9.532 1.00 0.00 H new ATOM 0 HA GLU A 17 6.134 -0.691 -9.390 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.990 0.301 -7.543 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.645 0.408 -6.978 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.751 2.461 -8.162 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.285 1.852 -8.751 1.00 0.00 H new ATOM 213 N CYS A 18 5.049 -2.578 -6.904 1.00 0.00 N ATOM 214 CA CYS A 18 5.452 -3.599 -5.944 1.00 0.00 C ATOM 215 C CYS A 18 4.776 -4.932 -6.251 1.00 0.00 C ATOM 216 O CYS A 18 5.431 -5.970 -6.322 1.00 0.00 O ATOM 217 CB CYS A 18 5.106 -3.155 -4.521 1.00 0.00 C ATOM 218 SG CYS A 18 3.365 -2.671 -4.295 1.00 0.00 S ATOM 0 H CYS A 18 4.048 -2.382 -6.916 1.00 0.00 H new ATOM 0 HA CYS A 18 6.531 -3.732 -6.024 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.338 -3.967 -3.832 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.744 -2.314 -4.249 1.00 0.00 H new ATOM 0 HG CYS A 18 2.997 -1.903 -5.278 1.00 0.00 H new ATOM 223 N GLY A 19 3.459 -4.893 -6.434 1.00 0.00 N ATOM 224 CA GLY A 19 2.716 -6.104 -6.732 1.00 0.00 C ATOM 225 C GLY A 19 1.684 -6.427 -5.669 1.00 0.00 C ATOM 226 O GLY A 19 1.705 -7.507 -5.080 1.00 0.00 O ATOM 0 H GLY A 19 2.894 -4.045 -6.381 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.218 -5.994 -7.696 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.410 -6.939 -6.826 1.00 0.00 H new ATOM 230 N LYS A 20 0.778 -5.487 -5.422 1.00 0.00 N ATOM 231 CA LYS A 20 -0.267 -5.675 -4.423 1.00 0.00 C ATOM 232 C LYS A 20 -1.650 -5.591 -5.060 1.00 0.00 C ATOM 233 O LYS A 20 -1.789 -5.179 -6.212 1.00 0.00 O ATOM 234 CB LYS A 20 -0.139 -4.625 -3.317 1.00 0.00 C ATOM 235 CG LYS A 20 1.269 -4.494 -2.763 1.00 0.00 C ATOM 236 CD LYS A 20 1.495 -5.428 -1.586 1.00 0.00 C ATOM 237 CE LYS A 20 2.027 -6.778 -2.040 1.00 0.00 C ATOM 238 NZ LYS A 20 1.846 -7.825 -0.997 1.00 0.00 N ATOM 0 H LYS A 20 0.747 -4.587 -5.900 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.146 -6.668 -3.989 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.459 -3.658 -3.706 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.818 -4.881 -2.504 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.992 -4.715 -3.548 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.443 -3.465 -2.450 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.200 -4.974 -0.890 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.559 -5.568 -1.046 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.514 -7.082 -2.953 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.085 -6.688 -2.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.221 -8.730 -1.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.356 -7.547 -0.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.834 -7.930 -0.782 1.00 0.00 H new ATOM 252 N SER A 21 -2.671 -5.983 -4.304 1.00 0.00 N ATOM 253 CA SER A 21 -4.043 -5.953 -4.796 1.00 0.00 C ATOM 254 C SER A 21 -4.954 -5.212 -3.823 1.00 0.00 C ATOM 255 O SER A 21 -4.655 -5.106 -2.633 1.00 0.00 O ATOM 256 CB SER A 21 -4.560 -7.377 -5.013 1.00 0.00 C ATOM 257 OG SER A 21 -5.791 -7.371 -5.714 1.00 0.00 O ATOM 0 H SER A 21 -2.573 -6.325 -3.348 1.00 0.00 H new ATOM 0 HA SER A 21 -4.050 -5.422 -5.748 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.823 -7.954 -5.571 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.689 -7.871 -4.050 1.00 0.00 H new ATOM 0 HG SER A 21 -6.099 -8.292 -5.842 1.00 0.00 H new ATOM 263 N PHE A 22 -6.067 -4.700 -4.337 1.00 0.00 N ATOM 264 CA PHE A 22 -7.022 -3.967 -3.514 1.00 0.00 C ATOM 265 C PHE A 22 -8.429 -4.063 -4.098 1.00 0.00 C ATOM 266 O PHE A 22 -8.602 -4.213 -5.307 1.00 0.00 O ATOM 267 CB PHE A 22 -6.606 -2.499 -3.397 1.00 0.00 C ATOM 268 CG PHE A 22 -5.220 -2.311 -2.851 1.00 0.00 C ATOM 269 CD1 PHE A 22 -4.993 -2.315 -1.484 1.00 0.00 C ATOM 270 CD2 PHE A 22 -4.143 -2.132 -3.705 1.00 0.00 C ATOM 271 CE1 PHE A 22 -3.718 -2.141 -0.979 1.00 0.00 C ATOM 272 CE2 PHE A 22 -2.866 -1.958 -3.206 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.653 -1.964 -1.841 1.00 0.00 C ATOM 0 H PHE A 22 -6.330 -4.779 -5.319 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.028 -4.416 -2.521 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.667 -2.033 -4.380 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.315 -1.979 -2.753 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.821 -2.456 -0.806 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.304 -2.128 -4.773 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.555 -2.143 0.089 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.036 -1.818 -3.882 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.656 -1.831 -1.449 1.00 0.00 H new ATOM 283 N SER A 23 -9.431 -3.977 -3.229 1.00 0.00 N ATOM 284 CA SER A 23 -10.823 -4.059 -3.656 1.00 0.00 C ATOM 285 C SER A 23 -11.388 -2.669 -3.933 1.00 0.00 C ATOM 286 O SER A 23 -12.525 -2.366 -3.572 1.00 0.00 O ATOM 287 CB SER A 23 -11.665 -4.761 -2.590 1.00 0.00 C ATOM 288 OG SER A 23 -11.146 -6.046 -2.295 1.00 0.00 O ATOM 0 H SER A 23 -9.305 -3.851 -2.225 1.00 0.00 H new ATOM 0 HA SER A 23 -10.861 -4.639 -4.578 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.686 -4.157 -1.683 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.694 -4.852 -2.937 1.00 0.00 H new ATOM 0 HG SER A 23 -11.701 -6.473 -1.610 1.00 0.00 H new ATOM 294 N GLY A 24 -10.586 -1.828 -4.578 1.00 0.00 N ATOM 295 CA GLY A 24 -11.022 -0.480 -4.894 1.00 0.00 C ATOM 296 C GLY A 24 -9.977 0.302 -5.664 1.00 0.00 C ATOM 297 O GLY A 24 -8.802 -0.061 -5.673 1.00 0.00 O ATOM 0 H GLY A 24 -9.641 -2.056 -4.888 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.941 -0.526 -5.479 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.259 0.048 -3.970 1.00 0.00 H new ATOM 301 N SER A 25 -10.407 1.379 -6.314 1.00 0.00 N ATOM 302 CA SER A 25 -9.501 2.213 -7.095 1.00 0.00 C ATOM 303 C SER A 25 -8.662 3.105 -6.186 1.00 0.00 C ATOM 304 O SER A 25 -7.432 3.066 -6.222 1.00 0.00 O ATOM 305 CB SER A 25 -10.290 3.072 -8.085 1.00 0.00 C ATOM 306 OG SER A 25 -9.506 3.391 -9.221 1.00 0.00 O ATOM 0 H SER A 25 -11.377 1.694 -6.315 1.00 0.00 H new ATOM 0 HA SER A 25 -8.830 1.556 -7.649 1.00 0.00 H new ATOM 0 HB2 SER A 25 -11.189 2.540 -8.397 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.617 3.989 -7.595 1.00 0.00 H new ATOM 0 HG SER A 25 -10.033 3.939 -9.839 1.00 0.00 H new ATOM 312 N TYR A 26 -9.337 3.908 -5.371 1.00 0.00 N ATOM 313 CA TYR A 26 -8.655 4.813 -4.452 1.00 0.00 C ATOM 314 C TYR A 26 -7.692 4.048 -3.549 1.00 0.00 C ATOM 315 O TYR A 26 -6.542 4.449 -3.369 1.00 0.00 O ATOM 316 CB TYR A 26 -9.674 5.573 -3.602 1.00 0.00 C ATOM 317 CG TYR A 26 -9.070 6.705 -2.801 1.00 0.00 C ATOM 318 CD1 TYR A 26 -8.206 6.449 -1.744 1.00 0.00 C ATOM 319 CD2 TYR A 26 -9.364 8.029 -3.102 1.00 0.00 C ATOM 320 CE1 TYR A 26 -7.653 7.480 -1.009 1.00 0.00 C ATOM 321 CE2 TYR A 26 -8.814 9.066 -2.373 1.00 0.00 C ATOM 322 CZ TYR A 26 -7.960 8.786 -1.327 1.00 0.00 C ATOM 323 OH TYR A 26 -7.410 9.815 -0.598 1.00 0.00 O ATOM 0 H TYR A 26 -10.355 3.951 -5.328 1.00 0.00 H new ATOM 0 HA TYR A 26 -8.081 5.526 -5.043 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -10.451 5.974 -4.253 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -10.159 4.875 -2.920 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.962 5.427 -1.493 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -10.034 8.251 -3.920 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -6.984 7.264 -0.189 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -9.052 10.090 -2.621 1.00 0.00 H new ATOM 0 HH TYR A 26 -7.727 10.672 -0.952 1.00 0.00 H new ATOM 333 N ARG A 27 -8.171 2.945 -2.984 1.00 0.00 N ATOM 334 CA ARG A 27 -7.354 2.124 -2.099 1.00 0.00 C ATOM 335 C ARG A 27 -5.983 1.859 -2.714 1.00 0.00 C ATOM 336 O ARG A 27 -4.963 1.905 -2.025 1.00 0.00 O ATOM 337 CB ARG A 27 -8.058 0.797 -1.806 1.00 0.00 C ATOM 338 CG ARG A 27 -8.982 0.851 -0.601 1.00 0.00 C ATOM 339 CD ARG A 27 -10.373 1.330 -0.987 1.00 0.00 C ATOM 340 NE ARG A 27 -11.284 1.345 0.155 1.00 0.00 N ATOM 341 CZ ARG A 27 -12.606 1.396 0.040 1.00 0.00 C ATOM 342 NH1 ARG A 27 -13.169 1.437 -1.160 1.00 0.00 N ATOM 343 NH2 ARG A 27 -13.368 1.407 1.126 1.00 0.00 N ATOM 0 H ARG A 27 -9.120 2.599 -3.123 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.215 2.669 -1.165 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.634 0.500 -2.682 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.306 0.025 -1.642 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -9.049 -0.138 -0.148 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -8.562 1.518 0.151 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -10.307 2.332 -1.411 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -10.777 0.681 -1.764 1.00 0.00 H new ATOM 0 HE ARG A 27 -10.883 1.315 1.092 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -12.586 1.429 -1.997 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -14.185 1.476 -1.246 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -12.939 1.376 2.051 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -14.383 1.446 1.036 1.00 0.00 H new ATOM 357 N LEU A 28 -5.967 1.583 -4.013 1.00 0.00 N ATOM 358 CA LEU A 28 -4.721 1.311 -4.722 1.00 0.00 C ATOM 359 C LEU A 28 -3.863 2.568 -4.817 1.00 0.00 C ATOM 360 O LEU A 28 -2.712 2.583 -4.379 1.00 0.00 O ATOM 361 CB LEU A 28 -5.015 0.773 -6.123 1.00 0.00 C ATOM 362 CG LEU A 28 -3.797 0.488 -7.002 1.00 0.00 C ATOM 363 CD1 LEU A 28 -3.319 -0.942 -6.804 1.00 0.00 C ATOM 364 CD2 LEU A 28 -4.124 0.745 -8.466 1.00 0.00 C ATOM 0 H LEU A 28 -6.802 1.542 -4.597 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.169 0.558 -4.159 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.590 -0.148 -6.024 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.651 1.491 -6.640 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.993 1.162 -6.706 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.452 -1.127 -7.438 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.044 -1.093 -5.760 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.118 -1.633 -7.072 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.246 0.537 -9.077 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.943 0.096 -8.775 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.418 1.787 -8.596 1.00 0.00 H new ATOM 376 N THR A 29 -4.431 3.625 -5.390 1.00 0.00 N ATOM 377 CA THR A 29 -3.719 4.887 -5.542 1.00 0.00 C ATOM 378 C THR A 29 -3.106 5.335 -4.220 1.00 0.00 C ATOM 379 O THR A 29 -1.885 5.434 -4.095 1.00 0.00 O ATOM 380 CB THR A 29 -4.650 5.998 -6.065 1.00 0.00 C ATOM 381 OG1 THR A 29 -5.168 5.638 -7.351 1.00 0.00 O ATOM 382 CG2 THR A 29 -3.910 7.323 -6.163 1.00 0.00 C ATOM 0 H THR A 29 -5.383 3.631 -5.756 1.00 0.00 H new ATOM 0 HA THR A 29 -2.925 4.716 -6.269 1.00 0.00 H new ATOM 0 HB THR A 29 -5.474 6.112 -5.361 1.00 0.00 H new ATOM 0 HG1 THR A 29 -5.760 6.348 -7.676 1.00 0.00 H new ATOM 0 HG21 THR A 29 -4.588 8.092 -6.534 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.543 7.608 -5.177 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.068 7.220 -6.848 1.00 0.00 H new ATOM 390 N GLN A 30 -3.959 5.603 -3.238 1.00 0.00 N ATOM 391 CA GLN A 30 -3.499 6.040 -1.925 1.00 0.00 C ATOM 392 C GLN A 30 -2.250 5.274 -1.503 1.00 0.00 C ATOM 393 O GLN A 30 -1.402 5.798 -0.780 1.00 0.00 O ATOM 394 CB GLN A 30 -4.604 5.850 -0.885 1.00 0.00 C ATOM 395 CG GLN A 30 -4.937 4.392 -0.610 1.00 0.00 C ATOM 396 CD GLN A 30 -5.581 4.186 0.747 1.00 0.00 C ATOM 397 OE1 GLN A 30 -6.218 5.091 1.289 1.00 0.00 O ATOM 398 NE2 GLN A 30 -5.419 2.992 1.305 1.00 0.00 N ATOM 0 H GLN A 30 -4.972 5.525 -3.326 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.249 7.099 -1.990 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.300 6.327 0.047 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.504 6.362 -1.226 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.608 4.024 -1.386 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.025 3.798 -0.669 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.884 2.271 0.821 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.830 2.796 2.218 1.00 0.00 H new ATOM 407 N HIS A 31 -2.143 4.030 -1.959 1.00 0.00 N ATOM 408 CA HIS A 31 -0.996 3.191 -1.629 1.00 0.00 C ATOM 409 C HIS A 31 0.181 3.492 -2.551 1.00 0.00 C ATOM 410 O HIS A 31 1.320 3.615 -2.100 1.00 0.00 O ATOM 411 CB HIS A 31 -1.373 1.713 -1.729 1.00 0.00 C ATOM 412 CG HIS A 31 -0.213 0.818 -2.041 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.459 0.094 -1.079 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.394 0.533 -3.217 1.00 0.00 C ATOM 415 CE1 HIS A 31 1.429 -0.598 -1.650 1.00 0.00 C ATOM 416 NE2 HIS A 31 1.411 -0.349 -2.947 1.00 0.00 N ATOM 0 H HIS A 31 -2.836 3.581 -2.558 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.698 3.413 -0.605 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.822 1.397 -0.788 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.133 1.592 -2.501 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.128 0.926 -4.187 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.119 -1.255 -1.142 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.049 -0.747 -3.636 1.00 0.00 H new ATOM 424 N TRP A 32 -0.101 3.608 -3.843 1.00 0.00 N ATOM 425 CA TRP A 32 0.935 3.894 -4.829 1.00 0.00 C ATOM 426 C TRP A 32 1.863 5.000 -4.339 1.00 0.00 C ATOM 427 O TRP A 32 3.075 4.944 -4.549 1.00 0.00 O ATOM 428 CB TRP A 32 0.302 4.296 -6.163 1.00 0.00 C ATOM 429 CG TRP A 32 -0.046 3.126 -7.032 1.00 0.00 C ATOM 430 CD1 TRP A 32 -0.698 1.988 -6.652 1.00 0.00 C ATOM 431 CD2 TRP A 32 0.242 2.979 -8.427 1.00 0.00 C ATOM 432 NE1 TRP A 32 -0.832 1.142 -7.727 1.00 0.00 N ATOM 433 CE2 TRP A 32 -0.265 1.727 -8.827 1.00 0.00 C ATOM 434 CE3 TRP A 32 0.877 3.784 -9.377 1.00 0.00 C ATOM 435 CZ2 TRP A 32 -0.155 1.264 -10.136 1.00 0.00 C ATOM 436 CZ3 TRP A 32 0.986 3.322 -10.675 1.00 0.00 C ATOM 437 CH2 TRP A 32 0.472 2.072 -11.045 1.00 0.00 C ATOM 0 H TRP A 32 -1.038 3.508 -4.233 1.00 0.00 H new ATOM 0 HA TRP A 32 1.524 2.988 -4.973 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.600 4.876 -5.969 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.990 4.948 -6.702 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -1.056 1.783 -5.654 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -1.281 0.226 -7.708 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.275 4.749 -9.102 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -0.551 0.301 -10.423 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 1.476 3.935 -11.417 1.00 0.00 H new ATOM 0 HH2 TRP A 32 0.573 1.740 -12.068 1.00 0.00 H new ATOM 448 N ILE A 33 1.287 6.003 -3.686 1.00 0.00 N ATOM 449 CA ILE A 33 2.064 7.121 -3.164 1.00 0.00 C ATOM 450 C ILE A 33 3.198 6.632 -2.269 1.00 0.00 C ATOM 451 O ILE A 33 4.296 7.190 -2.279 1.00 0.00 O ATOM 452 CB ILE A 33 1.180 8.098 -2.367 1.00 0.00 C ATOM 453 CG1 ILE A 33 0.221 8.834 -3.305 1.00 0.00 C ATOM 454 CG2 ILE A 33 2.044 9.088 -1.599 1.00 0.00 C ATOM 455 CD1 ILE A 33 -1.093 8.115 -3.512 1.00 0.00 C ATOM 0 H ILE A 33 0.285 6.065 -3.506 1.00 0.00 H new ATOM 0 HA ILE A 33 2.483 7.643 -4.024 1.00 0.00 H new ATOM 0 HB ILE A 33 0.590 7.528 -1.649 1.00 0.00 H new ATOM 0 HG12 ILE A 33 0.023 9.827 -2.902 1.00 0.00 H new ATOM 0 HG13 ILE A 33 0.706 8.973 -4.271 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.405 9.772 -1.041 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.689 8.547 -0.907 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.658 9.655 -2.299 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -1.722 8.694 -4.188 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -0.906 7.132 -3.944 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -1.600 8.000 -2.554 1.00 0.00 H new ATOM 467 N THR A 34 2.926 5.585 -1.497 1.00 0.00 N ATOM 468 CA THR A 34 3.922 5.020 -0.596 1.00 0.00 C ATOM 469 C THR A 34 5.271 4.875 -1.291 1.00 0.00 C ATOM 470 O THR A 34 6.319 4.886 -0.643 1.00 0.00 O ATOM 471 CB THR A 34 3.481 3.644 -0.063 1.00 0.00 C ATOM 472 OG1 THR A 34 3.386 2.708 -1.142 1.00 0.00 O ATOM 473 CG2 THR A 34 2.140 3.744 0.649 1.00 0.00 C ATOM 0 H THR A 34 2.023 5.111 -1.478 1.00 0.00 H new ATOM 0 HA THR A 34 4.020 5.711 0.241 1.00 0.00 H new ATOM 0 HB THR A 34 4.229 3.299 0.651 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.856 3.098 -1.868 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.849 2.760 1.017 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.224 4.435 1.488 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.385 4.109 -0.047 1.00 0.00 H new ATOM 481 N HIS A 35 5.240 4.739 -2.613 1.00 0.00 N ATOM 482 CA HIS A 35 6.461 4.593 -3.396 1.00 0.00 C ATOM 483 C HIS A 35 7.143 5.943 -3.597 1.00 0.00 C ATOM 484 O HIS A 35 8.371 6.039 -3.584 1.00 0.00 O ATOM 485 CB HIS A 35 6.151 3.958 -4.752 1.00 0.00 C ATOM 486 CG HIS A 35 5.440 2.644 -4.649 1.00 0.00 C ATOM 487 ND1 HIS A 35 5.944 1.568 -3.950 1.00 0.00 N ATOM 488 CD2 HIS A 35 4.255 2.236 -5.161 1.00 0.00 C ATOM 489 CE1 HIS A 35 5.102 0.554 -4.038 1.00 0.00 C ATOM 490 NE2 HIS A 35 4.068 0.934 -4.767 1.00 0.00 N ATOM 0 H HIS A 35 4.382 4.727 -3.164 1.00 0.00 H new ATOM 0 HA HIS A 35 7.140 3.941 -2.845 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.541 4.647 -5.336 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.083 3.816 -5.299 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.582 2.825 -5.767 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.236 -0.420 -3.590 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.262 0.354 -4.999 1.00 0.00 H new ATOM 498 N THR A 36 6.338 6.985 -3.784 1.00 0.00 N ATOM 499 CA THR A 36 6.863 8.329 -3.989 1.00 0.00 C ATOM 500 C THR A 36 7.227 8.986 -2.663 1.00 0.00 C ATOM 501 O THR A 36 6.945 10.164 -2.445 1.00 0.00 O ATOM 502 CB THR A 36 5.849 9.220 -4.730 1.00 0.00 C ATOM 503 OG1 THR A 36 5.373 8.551 -5.903 1.00 0.00 O ATOM 504 CG2 THR A 36 6.479 10.549 -5.119 1.00 0.00 C ATOM 0 H THR A 36 5.320 6.923 -3.798 1.00 0.00 H new ATOM 0 HA THR A 36 7.761 8.228 -4.599 1.00 0.00 H new ATOM 0 HB THR A 36 5.012 9.415 -4.059 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.727 9.124 -6.367 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.744 11.161 -5.641 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.813 11.070 -4.222 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.332 10.370 -5.773 1.00 0.00 H new