USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 193 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 46:sc= 0.276 USER MOD Set 1.2: A 18 CYS SG : rot -55:sc= -0.266 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -2.69 X(o=-2.8,f=-2.9) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.134 K(o=-2.8,f=-7.2!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00425) USER MOD Single : A 16 SER OG : rot -59:sc= 0.514 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.524 K(o=-0.52,f=-2.2) USER MOD Single : A 25 HIS : no HD1:sc= -1.8 X(o=-1.8,f=-2.3!) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0.0589 K(o=0.059,f=-0.92) USER MOD Single : A 29 ASN : amide:sc= -0.0626 K(o=-0.063,f=-1.4) USER MOD Single : A 36 THR OG1 : rot -59:sc= 0.691 USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 13 -8.483 -1.262 -1.549 1.00 0.00 N ATOM 136 CA TYR A 13 -7.325 -0.377 -1.568 1.00 0.00 C ATOM 137 C TYR A 13 -6.242 -0.876 -0.617 1.00 0.00 C ATOM 138 O TYR A 13 -6.440 -0.928 0.597 1.00 0.00 O ATOM 139 CB TYR A 13 -7.738 1.046 -1.187 1.00 0.00 C ATOM 140 CG TYR A 13 -9.059 1.474 -1.786 1.00 0.00 C ATOM 141 CD1 TYR A 13 -9.132 1.938 -3.094 1.00 0.00 C ATOM 142 CD2 TYR A 13 -10.233 1.415 -1.045 1.00 0.00 C ATOM 143 CE1 TYR A 13 -10.336 2.331 -3.646 1.00 0.00 C ATOM 144 CE2 TYR A 13 -11.441 1.805 -1.589 1.00 0.00 C ATOM 145 CZ TYR A 13 -11.488 2.262 -2.890 1.00 0.00 C ATOM 146 OH TYR A 13 -12.690 2.652 -3.435 1.00 0.00 O ATOM 0 HA TYR A 13 -6.920 -0.372 -2.580 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.800 1.119 -0.101 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.961 1.739 -1.509 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.232 1.992 -3.689 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -10.200 1.058 -0.026 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.375 2.690 -4.664 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -12.344 1.753 -0.999 1.00 0.00 H new ATOM 0 HH TYR A 13 -13.402 2.540 -2.771 1.00 0.00 H new ATOM 156 N LYS A 14 -5.094 -1.242 -1.177 1.00 0.00 N ATOM 157 CA LYS A 14 -3.977 -1.735 -0.382 1.00 0.00 C ATOM 158 C LYS A 14 -2.652 -1.193 -0.909 1.00 0.00 C ATOM 159 O LYS A 14 -2.403 -1.200 -2.115 1.00 0.00 O ATOM 160 CB LYS A 14 -3.953 -3.265 -0.391 1.00 0.00 C ATOM 161 CG LYS A 14 -2.981 -3.865 0.610 1.00 0.00 C ATOM 162 CD LYS A 14 -2.586 -5.281 0.224 1.00 0.00 C ATOM 163 CE LYS A 14 -1.502 -5.827 1.141 1.00 0.00 C ATOM 164 NZ LYS A 14 -2.013 -6.072 2.518 1.00 0.00 N ATOM 0 H LYS A 14 -4.913 -1.206 -2.180 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.111 -1.386 0.642 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.955 -3.637 -0.179 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.690 -3.610 -1.391 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.089 -3.241 0.671 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.435 -3.870 1.601 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.461 -5.929 0.268 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.232 -5.293 -0.807 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.111 -6.757 0.728 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.672 -5.122 1.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.254 -6.475 3.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.332 -5.174 2.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.811 -6.738 2.479 1.00 0.00 H new ATOM 178 N CYS A 15 -1.805 -0.725 0.001 1.00 0.00 N ATOM 179 CA CYS A 15 -0.505 -0.180 -0.371 1.00 0.00 C ATOM 180 C CYS A 15 0.471 -1.297 -0.729 1.00 0.00 C ATOM 181 O CYS A 15 0.808 -2.133 0.110 1.00 0.00 O ATOM 182 CB CYS A 15 0.064 0.663 0.771 1.00 0.00 C ATOM 183 SG CYS A 15 1.688 1.405 0.410 1.00 0.00 S ATOM 0 H CYS A 15 -1.996 -0.712 1.003 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.642 0.453 -1.247 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.642 1.459 1.008 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.151 0.039 1.660 1.00 0.00 H new ATOM 0 HG CYS A 15 1.669 1.935 -0.777 1.00 0.00 H new ATOM 188 N SER A 16 0.922 -1.305 -1.979 1.00 0.00 N ATOM 189 CA SER A 16 1.856 -2.320 -2.449 1.00 0.00 C ATOM 190 C SER A 16 3.298 -1.850 -2.284 1.00 0.00 C ATOM 191 O SER A 16 4.140 -2.079 -3.152 1.00 0.00 O ATOM 192 CB SER A 16 1.582 -2.656 -3.916 1.00 0.00 C ATOM 193 OG SER A 16 2.362 -3.761 -4.341 1.00 0.00 O ATOM 0 H SER A 16 0.655 -0.619 -2.685 1.00 0.00 H new ATOM 0 HA SER A 16 1.713 -3.216 -1.846 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.524 -2.881 -4.049 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.804 -1.789 -4.538 1.00 0.00 H new ATOM 0 HG SER A 16 3.313 -3.553 -4.227 1.00 0.00 H new ATOM 199 N GLU A 17 3.575 -1.192 -1.163 1.00 0.00 N ATOM 200 CA GLU A 17 4.914 -0.688 -0.884 1.00 0.00 C ATOM 201 C GLU A 17 5.369 -1.098 0.514 1.00 0.00 C ATOM 202 O GLU A 17 6.537 -1.426 0.728 1.00 0.00 O ATOM 203 CB GLU A 17 4.948 0.836 -1.017 1.00 0.00 C ATOM 204 CG GLU A 17 4.522 1.337 -2.386 1.00 0.00 C ATOM 205 CD GLU A 17 3.963 2.746 -2.344 1.00 0.00 C ATOM 206 OE1 GLU A 17 2.794 2.907 -1.936 1.00 0.00 O ATOM 207 OE2 GLU A 17 4.693 3.686 -2.719 1.00 0.00 O ATOM 0 H GLU A 17 2.890 -0.996 -0.433 1.00 0.00 H new ATOM 0 HA GLU A 17 5.598 -1.124 -1.613 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.296 1.273 -0.261 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.958 1.188 -0.809 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.377 1.310 -3.061 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.770 0.664 -2.797 1.00 0.00 H new ATOM 214 N CYS A 18 4.439 -1.076 1.463 1.00 0.00 N ATOM 215 CA CYS A 18 4.743 -1.443 2.841 1.00 0.00 C ATOM 216 C CYS A 18 3.801 -2.540 3.331 1.00 0.00 C ATOM 217 O CYS A 18 4.231 -3.507 3.958 1.00 0.00 O ATOM 218 CB CYS A 18 4.637 -0.219 3.752 1.00 0.00 C ATOM 219 SG CYS A 18 2.949 0.451 3.904 1.00 0.00 S ATOM 0 H CYS A 18 3.468 -0.808 1.303 1.00 0.00 H new ATOM 0 HA CYS A 18 5.764 -1.823 2.874 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.001 -0.485 4.744 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.294 0.563 3.370 1.00 0.00 H new ATOM 0 HG CYS A 18 2.474 0.703 2.720 1.00 0.00 H new ATOM 224 N GLY A 19 2.514 -2.381 3.040 1.00 0.00 N ATOM 225 CA GLY A 19 1.532 -3.364 3.458 1.00 0.00 C ATOM 226 C GLY A 19 0.431 -2.759 4.307 1.00 0.00 C ATOM 227 O GLY A 19 -0.039 -3.379 5.261 1.00 0.00 O ATOM 0 H GLY A 19 2.134 -1.589 2.522 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.092 -3.831 2.577 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.030 -4.153 4.022 1.00 0.00 H new ATOM 231 N LYS A 20 0.020 -1.544 3.963 1.00 0.00 N ATOM 232 CA LYS A 20 -1.031 -0.853 4.700 1.00 0.00 C ATOM 233 C LYS A 20 -2.225 -0.560 3.797 1.00 0.00 C ATOM 234 O LYS A 20 -2.082 0.059 2.743 1.00 0.00 O ATOM 235 CB LYS A 20 -0.495 0.451 5.293 1.00 0.00 C ATOM 236 CG LYS A 20 0.164 0.276 6.651 1.00 0.00 C ATOM 237 CD LYS A 20 1.053 1.459 6.996 1.00 0.00 C ATOM 238 CE LYS A 20 1.781 1.243 8.314 1.00 0.00 C ATOM 239 NZ LYS A 20 0.986 1.732 9.474 1.00 0.00 N ATOM 0 H LYS A 20 0.399 -1.016 3.177 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.360 -1.504 5.510 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.227 0.885 4.601 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.315 1.163 5.386 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.603 0.161 7.417 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.757 -0.639 6.654 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.780 1.614 6.199 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.449 2.364 7.057 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.994 0.182 8.441 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.740 1.760 8.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.517 1.567 10.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.804 2.750 9.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.081 1.221 9.515 1.00 0.00 H new ATOM 253 N ALA A 21 -3.404 -1.007 4.219 1.00 0.00 N ATOM 254 CA ALA A 21 -4.623 -0.789 3.450 1.00 0.00 C ATOM 255 C ALA A 21 -5.459 0.334 4.054 1.00 0.00 C ATOM 256 O ALA A 21 -5.295 0.685 5.223 1.00 0.00 O ATOM 257 CB ALA A 21 -5.436 -2.073 3.374 1.00 0.00 C ATOM 0 H ALA A 21 -3.540 -1.522 5.089 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.338 -0.492 2.441 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.343 -1.895 2.797 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.844 -2.850 2.890 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.703 -2.395 4.381 1.00 0.00 H new ATOM 263 N PHE A 22 -6.357 0.895 3.251 1.00 0.00 N ATOM 264 CA PHE A 22 -7.218 1.981 3.706 1.00 0.00 C ATOM 265 C PHE A 22 -8.635 1.815 3.163 1.00 0.00 C ATOM 266 O PHE A 22 -8.832 1.598 1.967 1.00 0.00 O ATOM 267 CB PHE A 22 -6.647 3.331 3.268 1.00 0.00 C ATOM 268 CG PHE A 22 -5.195 3.506 3.608 1.00 0.00 C ATOM 269 CD1 PHE A 22 -4.212 2.914 2.833 1.00 0.00 C ATOM 270 CD2 PHE A 22 -4.813 4.263 4.704 1.00 0.00 C ATOM 271 CE1 PHE A 22 -2.874 3.073 3.143 1.00 0.00 C ATOM 272 CE2 PHE A 22 -3.477 4.427 5.019 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.506 3.830 4.238 1.00 0.00 C ATOM 0 H PHE A 22 -6.508 0.616 2.282 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.258 1.948 4.795 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.775 3.439 2.191 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.221 4.129 3.739 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.494 2.321 1.976 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.568 4.730 5.319 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.118 2.606 2.530 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.192 5.021 5.875 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.462 3.955 4.483 1.00 0.00 H new ATOM 283 N HIS A 23 -9.618 1.918 4.052 1.00 0.00 N ATOM 284 CA HIS A 23 -11.017 1.779 3.663 1.00 0.00 C ATOM 285 C HIS A 23 -11.376 2.773 2.562 1.00 0.00 C ATOM 286 O HIS A 23 -12.191 2.478 1.688 1.00 0.00 O ATOM 287 CB HIS A 23 -11.928 1.990 4.873 1.00 0.00 C ATOM 288 CG HIS A 23 -12.011 3.417 5.319 1.00 0.00 C ATOM 289 ND1 HIS A 23 -10.900 4.189 5.586 1.00 0.00 N ATOM 290 CD2 HIS A 23 -13.083 4.214 5.541 1.00 0.00 C ATOM 291 CE1 HIS A 23 -11.285 5.397 5.956 1.00 0.00 C ATOM 292 NE2 HIS A 23 -12.605 5.439 5.937 1.00 0.00 N ATOM 0 H HIS A 23 -9.472 2.097 5.045 1.00 0.00 H new ATOM 0 HA HIS A 23 -11.163 0.769 3.279 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -12.930 1.635 4.630 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -11.566 1.380 5.701 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -14.121 3.938 5.428 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -10.631 6.212 6.228 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -13.176 6.249 6.177 1.00 0.00 H new ATOM 300 N ARG A 24 -10.763 3.951 2.612 1.00 0.00 N ATOM 301 CA ARG A 24 -11.019 4.989 1.621 1.00 0.00 C ATOM 302 C ARG A 24 -9.777 5.250 0.773 1.00 0.00 C ATOM 303 O ARG A 24 -8.652 5.002 1.209 1.00 0.00 O ATOM 304 CB ARG A 24 -11.462 6.282 2.308 1.00 0.00 C ATOM 305 CG ARG A 24 -12.967 6.386 2.496 1.00 0.00 C ATOM 306 CD ARG A 24 -13.397 7.821 2.758 1.00 0.00 C ATOM 307 NE ARG A 24 -12.497 8.502 3.685 1.00 0.00 N ATOM 308 CZ ARG A 24 -12.765 9.679 4.239 1.00 0.00 C ATOM 309 NH1 ARG A 24 -13.903 10.302 3.962 1.00 0.00 N ATOM 310 NH2 ARG A 24 -11.896 10.235 5.073 1.00 0.00 N ATOM 0 H ARG A 24 -10.085 4.210 3.329 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.818 4.642 0.966 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.977 6.351 3.282 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.118 7.133 1.720 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.473 6.010 1.607 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.275 5.755 3.329 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.428 8.368 1.816 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.409 7.828 3.164 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.614 8.049 3.920 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.574 9.877 3.322 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.107 11.206 4.389 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -11.021 9.759 5.290 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -12.103 11.139 5.498 1.00 0.00 H new ATOM 324 N HIS A 25 -9.989 5.751 -0.440 1.00 0.00 N ATOM 325 CA HIS A 25 -8.887 6.046 -1.348 1.00 0.00 C ATOM 326 C HIS A 25 -8.169 7.327 -0.934 1.00 0.00 C ATOM 327 O HIS A 25 -6.940 7.369 -0.868 1.00 0.00 O ATOM 328 CB HIS A 25 -9.402 6.177 -2.782 1.00 0.00 C ATOM 329 CG HIS A 25 -8.367 6.668 -3.747 1.00 0.00 C ATOM 330 ND1 HIS A 25 -8.678 7.385 -4.883 1.00 0.00 N ATOM 331 CD2 HIS A 25 -7.020 6.543 -3.740 1.00 0.00 C ATOM 332 CE1 HIS A 25 -7.567 7.679 -5.534 1.00 0.00 C ATOM 333 NE2 HIS A 25 -6.546 7.180 -4.861 1.00 0.00 N ATOM 0 H HIS A 25 -10.913 5.961 -0.816 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.177 5.221 -1.298 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -9.769 5.207 -3.118 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -10.251 6.860 -2.794 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -6.428 6.037 -2.992 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -7.504 8.233 -6.459 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.565 7.255 -5.130 1.00 0.00 H new ATOM 341 N THR A 26 -8.944 8.371 -0.657 1.00 0.00 N ATOM 342 CA THR A 26 -8.383 9.653 -0.251 1.00 0.00 C ATOM 343 C THR A 26 -7.278 9.467 0.783 1.00 0.00 C ATOM 344 O THR A 26 -6.328 10.248 0.838 1.00 0.00 O ATOM 345 CB THR A 26 -9.465 10.581 0.332 1.00 0.00 C ATOM 346 OG1 THR A 26 -8.888 11.840 0.696 1.00 0.00 O ATOM 347 CG2 THR A 26 -10.122 9.948 1.550 1.00 0.00 C ATOM 0 H THR A 26 -9.963 8.353 -0.707 1.00 0.00 H new ATOM 0 HA THR A 26 -7.965 10.113 -1.147 1.00 0.00 H new ATOM 0 HB THR A 26 -10.226 10.738 -0.432 1.00 0.00 H new ATOM 0 HG1 THR A 26 -9.583 12.424 1.064 1.00 0.00 H new ATOM 0 HG21 THR A 26 -10.883 10.622 1.944 1.00 0.00 H new ATOM 0 HG22 THR A 26 -10.586 9.004 1.264 1.00 0.00 H new ATOM 0 HG23 THR A 26 -9.368 9.764 2.316 1.00 0.00 H new ATOM 355 N HIS A 27 -7.409 8.428 1.601 1.00 0.00 N ATOM 356 CA HIS A 27 -6.419 8.139 2.633 1.00 0.00 C ATOM 357 C HIS A 27 -5.183 7.479 2.031 1.00 0.00 C ATOM 358 O HIS A 27 -4.053 7.882 2.310 1.00 0.00 O ATOM 359 CB HIS A 27 -7.022 7.234 3.708 1.00 0.00 C ATOM 360 CG HIS A 27 -7.756 7.982 4.779 1.00 0.00 C ATOM 361 ND1 HIS A 27 -8.143 7.405 5.970 1.00 0.00 N ATOM 362 CD2 HIS A 27 -8.171 9.269 4.833 1.00 0.00 C ATOM 363 CE1 HIS A 27 -8.766 8.304 6.710 1.00 0.00 C ATOM 364 NE2 HIS A 27 -8.796 9.444 6.044 1.00 0.00 N ATOM 0 H HIS A 27 -8.190 7.773 1.570 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.119 9.083 3.089 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.705 6.528 3.236 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.225 6.648 4.166 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.036 10.019 4.067 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.181 8.136 7.693 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.215 10.313 6.375 1.00 0.00 H new ATOM 372 N LEU A 28 -5.404 6.462 1.204 1.00 0.00 N ATOM 373 CA LEU A 28 -4.307 5.746 0.563 1.00 0.00 C ATOM 374 C LEU A 28 -3.476 6.685 -0.305 1.00 0.00 C ATOM 375 O LEU A 28 -2.256 6.755 -0.169 1.00 0.00 O ATOM 376 CB LEU A 28 -4.851 4.596 -0.287 1.00 0.00 C ATOM 377 CG LEU A 28 -3.861 3.951 -1.257 1.00 0.00 C ATOM 378 CD1 LEU A 28 -2.989 2.936 -0.534 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.600 3.295 -2.415 1.00 0.00 C ATOM 0 H LEU A 28 -6.332 6.115 0.962 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.665 5.341 1.345 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.229 3.823 0.382 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.702 4.965 -0.860 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.215 4.731 -1.660 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.291 2.487 -1.241 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.432 3.434 0.260 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.618 2.158 -0.102 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.880 2.841 -3.096 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.270 2.526 -2.030 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.180 4.047 -2.950 1.00 0.00 H new ATOM 391 N ASN A 29 -4.148 7.407 -1.197 1.00 0.00 N ATOM 392 CA ASN A 29 -3.471 8.345 -2.086 1.00 0.00 C ATOM 393 C ASN A 29 -2.581 9.299 -1.296 1.00 0.00 C ATOM 394 O ASN A 29 -1.474 9.626 -1.722 1.00 0.00 O ATOM 395 CB ASN A 29 -4.496 9.140 -2.898 1.00 0.00 C ATOM 396 CG ASN A 29 -3.845 10.024 -3.943 1.00 0.00 C ATOM 397 OD1 ASN A 29 -2.653 9.899 -4.224 1.00 0.00 O ATOM 398 ND2 ASN A 29 -4.627 10.925 -4.526 1.00 0.00 N ATOM 0 H ASN A 29 -5.159 7.361 -1.323 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.843 7.772 -2.767 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -5.183 8.449 -3.387 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.090 9.756 -2.224 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.245 11.548 -5.237 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.610 10.994 -4.262 1.00 0.00 H new ATOM 405 N GLU A 30 -3.073 9.740 -0.142 1.00 0.00 N ATOM 406 CA GLU A 30 -2.322 10.657 0.707 1.00 0.00 C ATOM 407 C GLU A 30 -1.247 9.912 1.494 1.00 0.00 C ATOM 408 O GLU A 30 -0.251 10.501 1.917 1.00 0.00 O ATOM 409 CB GLU A 30 -3.263 11.383 1.670 1.00 0.00 C ATOM 410 CG GLU A 30 -2.544 12.093 2.804 1.00 0.00 C ATOM 411 CD GLU A 30 -3.292 13.318 3.293 1.00 0.00 C ATOM 412 OE1 GLU A 30 -4.442 13.166 3.755 1.00 0.00 O ATOM 413 OE2 GLU A 30 -2.727 14.429 3.213 1.00 0.00 O ATOM 0 H GLU A 30 -3.987 9.477 0.226 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.835 11.391 0.064 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -3.850 12.111 1.111 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -3.965 10.663 2.091 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.408 11.399 3.634 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.549 12.389 2.470 1.00 0.00 H new ATOM 420 N HIS A 31 -1.455 8.613 1.685 1.00 0.00 N ATOM 421 CA HIS A 31 -0.504 7.787 2.421 1.00 0.00 C ATOM 422 C HIS A 31 0.776 7.585 1.616 1.00 0.00 C ATOM 423 O HIS A 31 1.869 7.914 2.077 1.00 0.00 O ATOM 424 CB HIS A 31 -1.128 6.432 2.758 1.00 0.00 C ATOM 425 CG HIS A 31 -0.119 5.365 3.051 1.00 0.00 C ATOM 426 ND1 HIS A 31 0.591 5.304 4.231 1.00 0.00 N ATOM 427 CD2 HIS A 31 0.296 4.312 2.309 1.00 0.00 C ATOM 428 CE1 HIS A 31 1.401 4.260 4.202 1.00 0.00 C ATOM 429 NE2 HIS A 31 1.240 3.641 3.046 1.00 0.00 N ATOM 0 H HIS A 31 -2.273 8.110 1.341 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.252 8.303 3.347 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.784 6.548 3.621 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.752 6.111 1.924 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.505 5.962 5.006 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.051 4.049 1.321 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.079 3.964 4.989 1.00 0.00 H new ATOM 437 N ARG A 32 0.633 7.040 0.412 1.00 0.00 N ATOM 438 CA ARG A 32 1.778 6.792 -0.455 1.00 0.00 C ATOM 439 C ARG A 32 2.788 7.931 -0.362 1.00 0.00 C ATOM 440 O ARG A 32 3.984 7.733 -0.578 1.00 0.00 O ATOM 441 CB ARG A 32 1.319 6.621 -1.905 1.00 0.00 C ATOM 442 CG ARG A 32 0.517 5.352 -2.144 1.00 0.00 C ATOM 443 CD ARG A 32 -0.403 5.493 -3.347 1.00 0.00 C ATOM 444 NE ARG A 32 -0.656 4.209 -3.996 1.00 0.00 N ATOM 445 CZ ARG A 32 -1.614 4.017 -4.896 1.00 0.00 C ATOM 446 NH1 ARG A 32 -2.404 5.020 -5.253 1.00 0.00 N ATOM 447 NH2 ARG A 32 -1.782 2.820 -5.442 1.00 0.00 N ATOM 0 H ARG A 32 -0.265 6.762 0.015 1.00 0.00 H new ATOM 0 HA ARG A 32 2.261 5.873 -0.122 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.714 7.482 -2.190 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.193 6.616 -2.556 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.197 4.515 -2.301 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.074 5.121 -1.258 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.349 5.932 -3.030 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.043 6.181 -4.066 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.065 3.417 -3.744 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.277 5.942 -4.836 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -3.139 4.869 -5.944 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -1.175 2.046 -5.171 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.518 2.673 -6.133 1.00 0.00 H new ATOM 461 N ARG A 33 2.299 9.124 -0.038 1.00 0.00 N ATOM 462 CA ARG A 33 3.158 10.295 0.082 1.00 0.00 C ATOM 463 C ARG A 33 4.389 9.982 0.928 1.00 0.00 C ATOM 464 O ARG A 33 5.514 10.309 0.550 1.00 0.00 O ATOM 465 CB ARG A 33 2.384 11.461 0.701 1.00 0.00 C ATOM 466 CG ARG A 33 1.410 12.123 -0.259 1.00 0.00 C ATOM 467 CD ARG A 33 0.633 11.093 -1.064 1.00 0.00 C ATOM 468 NE ARG A 33 -0.244 11.717 -2.051 1.00 0.00 N ATOM 469 CZ ARG A 33 0.173 12.150 -3.236 1.00 0.00 C ATOM 470 NH1 ARG A 33 1.448 12.025 -3.579 1.00 0.00 N ATOM 471 NH2 ARG A 33 -0.685 12.707 -4.080 1.00 0.00 N ATOM 0 H ARG A 33 1.312 9.304 0.146 1.00 0.00 H new ATOM 0 HA ARG A 33 3.487 10.577 -0.918 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.835 11.101 1.571 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.093 12.208 1.058 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.715 12.749 0.301 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.955 12.780 -0.937 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.331 10.426 -1.570 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.038 10.478 -0.388 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.231 11.826 -1.818 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.110 11.596 -2.933 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.766 12.358 -4.489 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.667 12.804 -3.820 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.363 13.039 -4.989 1.00 0.00 H new ATOM 485 N ILE A 34 4.167 9.347 2.074 1.00 0.00 N ATOM 486 CA ILE A 34 5.257 8.989 2.972 1.00 0.00 C ATOM 487 C ILE A 34 6.271 8.088 2.275 1.00 0.00 C ATOM 488 O ILE A 34 7.434 8.019 2.674 1.00 0.00 O ATOM 489 CB ILE A 34 4.737 8.276 4.234 1.00 0.00 C ATOM 490 CG1 ILE A 34 4.164 6.904 3.871 1.00 0.00 C ATOM 491 CG2 ILE A 34 3.685 9.128 4.928 1.00 0.00 C ATOM 492 CD1 ILE A 34 4.300 5.881 4.977 1.00 0.00 C ATOM 0 H ILE A 34 3.242 9.070 2.402 1.00 0.00 H new ATOM 0 HA ILE A 34 5.742 9.920 3.265 1.00 0.00 H new ATOM 0 HB ILE A 34 5.571 8.131 4.921 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.110 7.015 3.617 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.669 6.533 2.979 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.327 8.611 5.818 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.123 10.084 5.215 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.850 9.301 4.248 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.873 4.933 4.650 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.354 5.741 5.216 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.771 6.231 5.863 1.00 0.00 H new ATOM 504 N HIS A 35 5.823 7.401 1.229 1.00 0.00 N ATOM 505 CA HIS A 35 6.692 6.506 0.474 1.00 0.00 C ATOM 506 C HIS A 35 7.405 7.258 -0.646 1.00 0.00 C ATOM 507 O HIS A 35 8.400 6.781 -1.194 1.00 0.00 O ATOM 508 CB HIS A 35 5.883 5.347 -0.109 1.00 0.00 C ATOM 509 CG HIS A 35 5.413 4.366 0.921 1.00 0.00 C ATOM 510 ND1 HIS A 35 6.185 3.975 1.995 1.00 0.00 N ATOM 511 CD2 HIS A 35 4.241 3.699 1.039 1.00 0.00 C ATOM 512 CE1 HIS A 35 5.509 3.108 2.727 1.00 0.00 C ATOM 513 NE2 HIS A 35 4.326 2.924 2.169 1.00 0.00 N ATOM 0 H HIS A 35 4.864 7.447 0.885 1.00 0.00 H new ATOM 0 HA HIS A 35 7.443 6.108 1.156 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.018 5.748 -0.638 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.493 4.824 -0.846 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.396 3.764 0.369 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.863 2.631 3.629 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.594 2.306 2.521 1.00 0.00 H new ATOM 521 N THR A 36 6.889 8.436 -0.983 1.00 0.00 N ATOM 522 CA THR A 36 7.474 9.253 -2.039 1.00 0.00 C ATOM 523 C THR A 36 7.949 10.596 -1.496 1.00 0.00 C ATOM 524 O THR A 36 7.450 11.648 -1.892 1.00 0.00 O ATOM 525 CB THR A 36 6.470 9.500 -3.180 1.00 0.00 C ATOM 526 OG1 THR A 36 7.036 10.393 -4.146 1.00 0.00 O ATOM 527 CG2 THR A 36 5.172 10.082 -2.642 1.00 0.00 C ATOM 0 H THR A 36 6.067 8.846 -0.540 1.00 0.00 H new ATOM 0 HA THR A 36 8.328 8.700 -2.430 1.00 0.00 H new ATOM 0 HB THR A 36 6.251 8.544 -3.655 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.266 11.241 -3.712 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.478 10.248 -3.466 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.729 9.386 -1.930 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.377 11.030 -2.144 1.00 0.00 H new