USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 166 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 130:sc= -1.33 USER MOD Set 1.2: A 18 CYS SG : rot -51:sc= -0.186 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.84! K(o=-4.4!,f=-5.9) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -29:sc= 0.477 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -107:sc= -2.81! (180deg=-5.57!) USER MOD Single : A 26 SER OG : rot 180:sc= -0.014 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.455 USER MOD Single : A 30 MET CE :methyl 134:sc= -0.651 (180deg=-1.97) USER MOD Single : A 32 GLN : amide:sc= -0.71 X(o=-0.71,f=-1) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 13 -5.148 -6.306 -1.510 1.00 0.00 N ATOM 144 CA TYR A 13 -3.980 -5.812 -2.229 1.00 0.00 C ATOM 145 C TYR A 13 -2.836 -5.506 -1.266 1.00 0.00 C ATOM 146 O TYR A 13 -2.984 -4.703 -0.346 1.00 0.00 O ATOM 147 CB TYR A 13 -4.339 -4.557 -3.027 1.00 0.00 C ATOM 148 CG TYR A 13 -5.388 -4.795 -4.090 1.00 0.00 C ATOM 149 CD1 TYR A 13 -6.688 -5.141 -3.745 1.00 0.00 C ATOM 150 CD2 TYR A 13 -5.078 -4.674 -5.439 1.00 0.00 C ATOM 151 CE1 TYR A 13 -7.650 -5.359 -4.713 1.00 0.00 C ATOM 152 CE2 TYR A 13 -6.033 -4.889 -6.413 1.00 0.00 C ATOM 153 CZ TYR A 13 -7.317 -5.232 -6.046 1.00 0.00 C ATOM 154 OH TYR A 13 -8.272 -5.448 -7.013 1.00 0.00 O ATOM 0 HA TYR A 13 -3.653 -6.591 -2.917 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.697 -3.790 -2.340 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.437 -4.166 -3.499 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.952 -5.241 -2.703 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.073 -4.407 -5.731 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.657 -5.627 -4.428 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.775 -4.789 -7.457 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.875 -5.317 -7.900 1.00 0.00 H new ATOM 164 N GLU A 14 -1.696 -6.153 -1.488 1.00 0.00 N ATOM 165 CA GLU A 14 -0.527 -5.951 -0.640 1.00 0.00 C ATOM 166 C GLU A 14 0.440 -4.956 -1.275 1.00 0.00 C ATOM 167 O GLU A 14 0.419 -4.739 -2.487 1.00 0.00 O ATOM 168 CB GLU A 14 0.185 -7.282 -0.389 1.00 0.00 C ATOM 169 CG GLU A 14 0.918 -7.339 0.941 1.00 0.00 C ATOM 170 CD GLU A 14 1.125 -8.759 1.432 1.00 0.00 C ATOM 171 OE1 GLU A 14 0.255 -9.613 1.160 1.00 0.00 O ATOM 172 OE2 GLU A 14 2.156 -9.016 2.087 1.00 0.00 O ATOM 0 H GLU A 14 -1.557 -6.820 -2.247 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.867 -5.544 0.312 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.547 -8.089 -0.426 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.897 -7.461 -1.195 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.886 -6.849 0.839 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.354 -6.779 1.687 1.00 0.00 H new ATOM 179 N CYS A 15 1.286 -4.352 -0.448 1.00 0.00 N ATOM 180 CA CYS A 15 2.261 -3.379 -0.926 1.00 0.00 C ATOM 181 C CYS A 15 3.583 -4.058 -1.273 1.00 0.00 C ATOM 182 O CYS A 15 4.277 -4.572 -0.397 1.00 0.00 O ATOM 183 CB CYS A 15 2.493 -2.297 0.131 1.00 0.00 C ATOM 184 SG CYS A 15 3.639 -0.981 -0.392 1.00 0.00 S ATOM 0 H CYS A 15 1.316 -4.519 0.558 1.00 0.00 H new ATOM 0 HA CYS A 15 1.863 -2.917 -1.829 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.535 -1.847 0.392 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.882 -2.765 1.035 1.00 0.00 H new ATOM 0 HG CYS A 15 3.099 0.180 -0.166 1.00 0.00 H new ATOM 189 N SER A 16 3.923 -4.056 -2.558 1.00 0.00 N ATOM 190 CA SER A 16 5.159 -4.674 -3.022 1.00 0.00 C ATOM 191 C SER A 16 6.375 -3.972 -2.427 1.00 0.00 C ATOM 192 O SER A 16 7.506 -4.432 -2.579 1.00 0.00 O ATOM 193 CB SER A 16 5.231 -4.636 -4.550 1.00 0.00 C ATOM 194 OG SER A 16 6.463 -5.157 -5.016 1.00 0.00 O ATOM 0 H SER A 16 3.360 -3.633 -3.296 1.00 0.00 H new ATOM 0 HA SER A 16 5.163 -5.712 -2.691 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.407 -5.212 -4.970 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.112 -3.610 -4.897 1.00 0.00 H new ATOM 0 HG SER A 16 7.157 -5.009 -4.340 1.00 0.00 H new ATOM 200 N GLU A 17 6.132 -2.855 -1.748 1.00 0.00 N ATOM 201 CA GLU A 17 7.208 -2.088 -1.130 1.00 0.00 C ATOM 202 C GLU A 17 7.553 -2.648 0.247 1.00 0.00 C ATOM 203 O GLU A 17 8.713 -2.944 0.536 1.00 0.00 O ATOM 204 CB GLU A 17 6.810 -0.616 -1.009 1.00 0.00 C ATOM 205 CG GLU A 17 7.994 0.326 -0.873 1.00 0.00 C ATOM 206 CD GLU A 17 9.144 -0.048 -1.788 1.00 0.00 C ATOM 207 OE1 GLU A 17 9.115 0.353 -2.971 1.00 0.00 O ATOM 208 OE2 GLU A 17 10.073 -0.740 -1.323 1.00 0.00 O ATOM 0 H GLU A 17 5.201 -2.461 -1.612 1.00 0.00 H new ATOM 0 HA GLU A 17 8.089 -2.167 -1.767 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.230 -0.332 -1.887 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.159 -0.495 -0.143 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.672 1.343 -1.097 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.340 0.322 0.160 1.00 0.00 H new ATOM 215 N CYS A 18 6.539 -2.790 1.093 1.00 0.00 N ATOM 216 CA CYS A 18 6.733 -3.313 2.440 1.00 0.00 C ATOM 217 C CYS A 18 6.021 -4.651 2.612 1.00 0.00 C ATOM 218 O CYS A 18 6.602 -5.616 3.107 1.00 0.00 O ATOM 219 CB CYS A 18 6.219 -2.312 3.477 1.00 0.00 C ATOM 220 SG CYS A 18 4.461 -1.876 3.282 1.00 0.00 S ATOM 0 H CYS A 18 5.573 -2.550 0.869 1.00 0.00 H new ATOM 0 HA CYS A 18 7.801 -3.468 2.592 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.371 -2.727 4.473 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.817 -1.403 3.416 1.00 0.00 H new ATOM 0 HG CYS A 18 4.236 -1.519 2.052 1.00 0.00 H new ATOM 225 N GLY A 19 4.758 -4.702 2.197 1.00 0.00 N ATOM 226 CA GLY A 19 3.988 -5.926 2.314 1.00 0.00 C ATOM 227 C GLY A 19 2.680 -5.720 3.052 1.00 0.00 C ATOM 228 O GLY A 19 2.051 -6.680 3.497 1.00 0.00 O ATOM 0 H GLY A 19 4.255 -3.917 1.782 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.782 -6.318 1.318 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.582 -6.677 2.836 1.00 0.00 H new ATOM 232 N LYS A 20 2.268 -4.463 3.183 1.00 0.00 N ATOM 233 CA LYS A 20 1.027 -4.132 3.873 1.00 0.00 C ATOM 234 C LYS A 20 -0.183 -4.572 3.055 1.00 0.00 C ATOM 235 O LYS A 20 -0.367 -4.138 1.918 1.00 0.00 O ATOM 236 CB LYS A 20 0.954 -2.627 4.142 1.00 0.00 C ATOM 237 CG LYS A 20 1.556 -2.219 5.475 1.00 0.00 C ATOM 238 CD LYS A 20 0.890 -0.970 6.028 1.00 0.00 C ATOM 239 CE LYS A 20 1.066 -0.865 7.536 1.00 0.00 C ATOM 240 NZ LYS A 20 1.042 0.549 8.000 1.00 0.00 N ATOM 0 H LYS A 20 2.776 -3.657 2.820 1.00 0.00 H new ATOM 0 HA LYS A 20 1.015 -4.665 4.824 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.471 -2.098 3.342 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.089 -2.311 4.111 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.449 -3.036 6.189 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.624 -2.039 5.353 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.314 -0.088 5.549 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.172 -0.985 5.785 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.274 -1.424 8.034 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.011 -1.326 7.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.165 0.578 9.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.814 1.077 7.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.131 0.982 7.748 1.00 0.00 H new ATOM 254 N ALA A 21 -1.006 -5.435 3.642 1.00 0.00 N ATOM 255 CA ALA A 21 -2.201 -5.930 2.969 1.00 0.00 C ATOM 256 C ALA A 21 -3.415 -5.068 3.300 1.00 0.00 C ATOM 257 O ALA A 21 -3.762 -4.890 4.468 1.00 0.00 O ATOM 258 CB ALA A 21 -2.460 -7.379 3.352 1.00 0.00 C ATOM 0 H ALA A 21 -0.867 -5.806 4.582 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.032 -5.874 1.894 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.355 -7.736 2.842 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.607 -7.991 3.058 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.604 -7.450 4.430 1.00 0.00 H new ATOM 264 N PHE A 22 -4.055 -4.534 2.265 1.00 0.00 N ATOM 265 CA PHE A 22 -5.230 -3.689 2.447 1.00 0.00 C ATOM 266 C PHE A 22 -6.461 -4.324 1.807 1.00 0.00 C ATOM 267 O PHE A 22 -6.349 -5.249 1.004 1.00 0.00 O ATOM 268 CB PHE A 22 -4.986 -2.304 1.845 1.00 0.00 C ATOM 269 CG PHE A 22 -3.763 -1.620 2.389 1.00 0.00 C ATOM 270 CD1 PHE A 22 -2.519 -1.841 1.820 1.00 0.00 C ATOM 271 CD2 PHE A 22 -3.859 -0.758 3.469 1.00 0.00 C ATOM 272 CE1 PHE A 22 -1.393 -1.214 2.319 1.00 0.00 C ATOM 273 CE2 PHE A 22 -2.736 -0.128 3.972 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.502 -0.355 3.396 1.00 0.00 C ATOM 0 H PHE A 22 -3.780 -4.671 1.292 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.411 -3.586 3.517 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.889 -2.399 0.764 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.857 -1.676 2.033 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.428 -2.511 0.977 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.822 -0.576 3.923 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.429 -1.395 1.868 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.824 0.541 4.815 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.624 0.138 3.786 1.00 0.00 H new ATOM 284 N ALA A 23 -7.636 -3.820 2.170 1.00 0.00 N ATOM 285 CA ALA A 23 -8.888 -4.336 1.632 1.00 0.00 C ATOM 286 C ALA A 23 -9.244 -3.650 0.317 1.00 0.00 C ATOM 287 O ALA A 23 -9.645 -4.304 -0.646 1.00 0.00 O ATOM 288 CB ALA A 23 -10.011 -4.158 2.643 1.00 0.00 C ATOM 0 H ALA A 23 -7.747 -3.054 2.835 1.00 0.00 H new ATOM 0 HA ALA A 23 -8.758 -5.400 1.434 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.940 -4.548 2.227 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.767 -4.700 3.557 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.132 -3.099 2.870 1.00 0.00 H new ATOM 294 N ARG A 24 -9.095 -2.330 0.284 1.00 0.00 N ATOM 295 CA ARG A 24 -9.403 -1.556 -0.912 1.00 0.00 C ATOM 296 C ARG A 24 -8.128 -1.188 -1.665 1.00 0.00 C ATOM 297 O ARG A 24 -7.098 -0.894 -1.058 1.00 0.00 O ATOM 298 CB ARG A 24 -10.172 -0.287 -0.540 1.00 0.00 C ATOM 299 CG ARG A 24 -11.345 -0.537 0.394 1.00 0.00 C ATOM 300 CD ARG A 24 -11.605 0.661 1.294 1.00 0.00 C ATOM 301 NE ARG A 24 -12.943 0.625 1.880 1.00 0.00 N ATOM 302 CZ ARG A 24 -14.052 0.878 1.194 1.00 0.00 C ATOM 303 NH1 ARG A 24 -13.984 1.182 -0.094 1.00 0.00 N ATOM 304 NH2 ARG A 24 -15.233 0.825 1.797 1.00 0.00 N ATOM 0 H ARG A 24 -8.763 -1.774 1.072 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.024 -2.172 -1.563 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.487 0.418 -0.069 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.538 0.186 -1.451 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -12.238 -0.754 -0.192 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.144 -1.416 1.006 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.861 0.685 2.090 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.486 1.579 0.719 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.030 0.393 2.869 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.078 1.222 -0.561 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.837 1.376 -0.618 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.290 0.590 2.788 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -16.084 1.019 1.270 1.00 0.00 H new ATOM 318 N LYS A 25 -8.204 -1.208 -2.991 1.00 0.00 N ATOM 319 CA LYS A 25 -7.057 -0.876 -3.829 1.00 0.00 C ATOM 320 C LYS A 25 -6.599 0.557 -3.581 1.00 0.00 C ATOM 321 O LYS A 25 -5.438 0.799 -3.251 1.00 0.00 O ATOM 322 CB LYS A 25 -7.408 -1.063 -5.307 1.00 0.00 C ATOM 323 CG LYS A 25 -6.360 -0.507 -6.256 1.00 0.00 C ATOM 324 CD LYS A 25 -5.201 -1.473 -6.434 1.00 0.00 C ATOM 325 CE LYS A 25 -4.136 -1.268 -5.369 1.00 0.00 C ATOM 326 NZ LYS A 25 -2.825 -1.846 -5.776 1.00 0.00 N ATOM 0 H LYS A 25 -9.048 -1.451 -3.509 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.241 -1.550 -3.568 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.541 -2.126 -5.509 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.363 -0.578 -5.509 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.817 -0.303 -7.224 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.988 0.443 -5.872 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.570 -2.498 -6.389 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.760 -1.336 -7.422 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.018 -0.202 -5.174 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.462 -1.728 -4.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.642 -2.711 -5.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.847 -2.076 -6.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.069 -1.155 -5.594 1.00 0.00 H new ATOM 340 N SER A 26 -7.518 1.504 -3.742 1.00 0.00 N ATOM 341 CA SER A 26 -7.208 2.914 -3.538 1.00 0.00 C ATOM 342 C SER A 26 -6.464 3.121 -2.222 1.00 0.00 C ATOM 343 O SER A 26 -5.447 3.813 -2.172 1.00 0.00 O ATOM 344 CB SER A 26 -8.490 3.747 -3.549 1.00 0.00 C ATOM 345 OG SER A 26 -9.409 3.282 -2.576 1.00 0.00 O ATOM 0 H SER A 26 -8.484 1.320 -4.013 1.00 0.00 H new ATOM 0 HA SER A 26 -6.565 3.241 -4.355 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.250 4.793 -3.356 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.948 3.702 -4.537 1.00 0.00 H new ATOM 0 HG SER A 26 -10.220 3.832 -2.602 1.00 0.00 H new ATOM 351 N THR A 27 -6.979 2.516 -1.156 1.00 0.00 N ATOM 352 CA THR A 27 -6.367 2.634 0.161 1.00 0.00 C ATOM 353 C THR A 27 -4.863 2.393 0.091 1.00 0.00 C ATOM 354 O THR A 27 -4.074 3.176 0.622 1.00 0.00 O ATOM 355 CB THR A 27 -6.989 1.641 1.161 1.00 0.00 C ATOM 356 OG1 THR A 27 -8.379 1.933 1.341 1.00 0.00 O ATOM 357 CG2 THR A 27 -6.274 1.705 2.502 1.00 0.00 C ATOM 0 H THR A 27 -7.820 1.939 -1.180 1.00 0.00 H new ATOM 0 HA THR A 27 -6.554 3.651 0.507 1.00 0.00 H new ATOM 0 HB THR A 27 -6.879 0.635 0.756 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.767 1.296 1.977 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.730 0.995 3.192 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.222 1.453 2.366 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.356 2.712 2.910 1.00 0.00 H new ATOM 365 N LEU A 28 -4.473 1.307 -0.566 1.00 0.00 N ATOM 366 CA LEU A 28 -3.062 0.964 -0.706 1.00 0.00 C ATOM 367 C LEU A 28 -2.264 2.146 -1.246 1.00 0.00 C ATOM 368 O LEU A 28 -1.245 2.534 -0.672 1.00 0.00 O ATOM 369 CB LEU A 28 -2.900 -0.242 -1.634 1.00 0.00 C ATOM 370 CG LEU A 28 -1.472 -0.559 -2.079 1.00 0.00 C ATOM 371 CD1 LEU A 28 -0.551 -0.677 -0.874 1.00 0.00 C ATOM 372 CD2 LEU A 28 -1.441 -1.838 -2.902 1.00 0.00 C ATOM 0 H LEU A 28 -5.113 0.649 -1.010 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.676 0.710 0.281 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.306 -1.120 -1.131 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.508 -0.075 -2.523 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.117 0.260 -2.704 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.461 -0.903 -1.210 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.549 0.264 -0.324 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.904 -1.477 -0.223 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.417 -2.048 -3.210 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.816 -2.666 -2.301 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.068 -1.717 -3.785 1.00 0.00 H new ATOM 384 N ILE A 29 -2.735 2.716 -2.350 1.00 0.00 N ATOM 385 CA ILE A 29 -2.067 3.857 -2.964 1.00 0.00 C ATOM 386 C ILE A 29 -1.742 4.928 -1.928 1.00 0.00 C ATOM 387 O ILE A 29 -0.597 5.362 -1.807 1.00 0.00 O ATOM 388 CB ILE A 29 -2.929 4.481 -4.078 1.00 0.00 C ATOM 389 CG1 ILE A 29 -2.910 3.594 -5.324 1.00 0.00 C ATOM 390 CG2 ILE A 29 -2.433 5.880 -4.410 1.00 0.00 C ATOM 391 CD1 ILE A 29 -3.758 2.348 -5.192 1.00 0.00 C ATOM 0 H ILE A 29 -3.576 2.407 -2.837 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.140 3.483 -3.399 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.957 4.556 -3.723 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.261 4.174 -6.178 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.881 3.303 -5.537 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.052 6.308 -5.199 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.493 6.508 -3.521 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.398 5.828 -4.749 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.697 1.767 -6.112 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.394 1.747 -4.359 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.795 2.631 -5.010 1.00 0.00 H new ATOM 403 N MET A 30 -2.758 5.348 -1.181 1.00 0.00 N ATOM 404 CA MET A 30 -2.580 6.366 -0.152 1.00 0.00 C ATOM 405 C MET A 30 -1.431 6.000 0.781 1.00 0.00 C ATOM 406 O MET A 30 -0.689 6.869 1.239 1.00 0.00 O ATOM 407 CB MET A 30 -3.870 6.541 0.651 1.00 0.00 C ATOM 408 CG MET A 30 -5.116 6.644 -0.214 1.00 0.00 C ATOM 409 SD MET A 30 -4.895 7.750 -1.620 1.00 0.00 S ATOM 410 CE MET A 30 -5.755 6.844 -2.903 1.00 0.00 C ATOM 0 H MET A 30 -3.713 4.999 -1.269 1.00 0.00 H new ATOM 0 HA MET A 30 -2.338 7.307 -0.645 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.980 5.698 1.334 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.788 7.439 1.264 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.385 5.652 -0.576 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.948 6.998 0.395 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.402 7.524 -3.457 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.029 6.399 -3.583 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.358 6.057 -2.451 1.00 0.00 H new ATOM 420 N HIS A 31 -1.290 4.708 1.061 1.00 0.00 N ATOM 421 CA HIS A 31 -0.230 4.227 1.940 1.00 0.00 C ATOM 422 C HIS A 31 1.132 4.338 1.262 1.00 0.00 C ATOM 423 O HIS A 31 2.072 4.897 1.825 1.00 0.00 O ATOM 424 CB HIS A 31 -0.494 2.777 2.346 1.00 0.00 C ATOM 425 CG HIS A 31 0.752 2.006 2.657 1.00 0.00 C ATOM 426 ND1 HIS A 31 1.286 1.918 3.926 1.00 0.00 N ATOM 427 CD2 HIS A 31 1.568 1.283 1.856 1.00 0.00 C ATOM 428 CE1 HIS A 31 2.378 1.176 3.891 1.00 0.00 C ATOM 429 NE2 HIS A 31 2.571 0.778 2.646 1.00 0.00 N ATOM 0 H HIS A 31 -1.896 3.976 0.692 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.223 4.851 2.834 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.146 2.766 3.219 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.031 2.275 1.541 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.452 1.131 0.793 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.006 0.936 4.736 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.340 0.191 2.324 1.00 0.00 H new ATOM 437 N GLN A 32 1.229 3.801 0.050 1.00 0.00 N ATOM 438 CA GLN A 32 2.476 3.839 -0.704 1.00 0.00 C ATOM 439 C GLN A 32 3.151 5.200 -0.572 1.00 0.00 C ATOM 440 O GLN A 32 4.366 5.319 -0.732 1.00 0.00 O ATOM 441 CB GLN A 32 2.215 3.527 -2.179 1.00 0.00 C ATOM 442 CG GLN A 32 1.871 2.070 -2.441 1.00 0.00 C ATOM 443 CD GLN A 32 2.009 1.691 -3.903 1.00 0.00 C ATOM 444 OE1 GLN A 32 2.890 2.189 -4.604 1.00 0.00 O ATOM 445 NE2 GLN A 32 1.137 0.806 -4.370 1.00 0.00 N ATOM 0 H GLN A 32 0.459 3.335 -0.430 1.00 0.00 H new ATOM 0 HA GLN A 32 3.143 3.082 -0.292 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.398 4.154 -2.535 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.098 3.793 -2.760 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.522 1.434 -1.842 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.849 1.878 -2.115 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.423 0.419 -3.753 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.181 0.513 -5.346 1.00 0.00 H new ATOM 454 N ARG A 33 2.356 6.223 -0.279 1.00 0.00 N ATOM 455 CA ARG A 33 2.877 7.577 -0.127 1.00 0.00 C ATOM 456 C ARG A 33 4.037 7.604 0.863 1.00 0.00 C ATOM 457 O ARG A 33 5.074 8.215 0.602 1.00 0.00 O ATOM 458 CB ARG A 33 1.769 8.522 0.341 1.00 0.00 C ATOM 459 CG ARG A 33 0.729 8.819 -0.726 1.00 0.00 C ATOM 460 CD ARG A 33 -0.509 9.472 -0.132 1.00 0.00 C ATOM 461 NE ARG A 33 -0.342 10.913 0.032 1.00 0.00 N ATOM 462 CZ ARG A 33 -0.511 11.790 -0.952 1.00 0.00 C ATOM 463 NH1 ARG A 33 -0.849 11.373 -2.164 1.00 0.00 N ATOM 464 NH2 ARG A 33 -0.341 13.086 -0.724 1.00 0.00 N ATOM 0 H ARG A 33 1.349 6.141 -0.142 1.00 0.00 H new ATOM 0 HA ARG A 33 3.243 7.911 -1.098 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.273 8.085 1.208 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.218 9.459 0.669 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.160 9.475 -1.483 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.448 7.894 -1.229 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.366 9.277 -0.777 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.729 9.020 0.835 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.081 11.266 0.953 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.980 10.377 -2.343 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.978 12.048 -2.918 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.080 13.410 0.207 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.471 13.758 -1.480 1.00 0.00 H new