USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 174 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 -131:sc= -0.226 USER MOD Set 1.2: A 18 CYS SG : rot -107:sc= -0.23 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 165:sc= 0 (180deg=0) USER MOD Set 1.4: A 31 HIS : no HE2:sc= -0.297 K(o=-4.9,f=-6.5) USER MOD Set 1.5: A 32 MET CE :methyl -117:sc= -0.757 (180deg=-1.52!) USER MOD Set 1.6: A 35 HIS : no HE2:sc= -3.4 K(o=-4.9,f=-6.6!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0.0228 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot -72:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 134 N TYR A 13 -5.443 -3.681 1.955 1.00 0.00 N ATOM 135 CA TYR A 13 -4.390 -3.028 1.187 1.00 0.00 C ATOM 136 C TYR A 13 -4.964 -1.928 0.300 1.00 0.00 C ATOM 137 O TYR A 13 -5.245 -2.147 -0.877 1.00 0.00 O ATOM 138 CB TYR A 13 -3.645 -4.053 0.330 1.00 0.00 C ATOM 139 CG TYR A 13 -3.457 -5.390 1.011 1.00 0.00 C ATOM 140 CD1 TYR A 13 -2.645 -5.514 2.132 1.00 0.00 C ATOM 141 CD2 TYR A 13 -4.093 -6.529 0.534 1.00 0.00 C ATOM 142 CE1 TYR A 13 -2.471 -6.733 2.756 1.00 0.00 C ATOM 143 CE2 TYR A 13 -3.925 -7.753 1.153 1.00 0.00 C ATOM 144 CZ TYR A 13 -3.113 -7.850 2.263 1.00 0.00 C ATOM 145 OH TYR A 13 -2.943 -9.067 2.884 1.00 0.00 O ATOM 0 HA TYR A 13 -3.691 -2.575 1.890 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.193 -4.203 -0.601 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.668 -3.650 0.064 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.141 -4.642 2.522 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.730 -6.457 -0.335 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.836 -6.812 3.626 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.427 -8.629 0.769 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.464 -9.750 2.413 1.00 0.00 H new ATOM 155 N GLY A 14 -5.135 -0.741 0.876 1.00 0.00 N ATOM 156 CA GLY A 14 -5.674 0.377 0.124 1.00 0.00 C ATOM 157 C GLY A 14 -5.096 1.706 0.568 1.00 0.00 C ATOM 158 O GLY A 14 -5.442 2.217 1.633 1.00 0.00 O ATOM 0 H GLY A 14 -4.910 -0.534 1.849 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.468 0.231 -0.936 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.758 0.399 0.238 1.00 0.00 H new ATOM 162 N CYS A 15 -4.212 2.268 -0.250 1.00 0.00 N ATOM 163 CA CYS A 15 -3.583 3.544 0.064 1.00 0.00 C ATOM 164 C CYS A 15 -4.632 4.635 0.260 1.00 0.00 C ATOM 165 O CYS A 15 -5.703 4.595 -0.345 1.00 0.00 O ATOM 166 CB CYS A 15 -2.615 3.947 -1.051 1.00 0.00 C ATOM 167 SG CYS A 15 -1.974 5.646 -0.901 1.00 0.00 S ATOM 0 H CYS A 15 -3.915 1.859 -1.136 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.028 3.427 0.995 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.775 3.252 -1.057 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.121 3.844 -2.011 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.096 6.258 -2.041 1.00 0.00 H new ATOM 172 N SER A 16 -4.316 5.607 1.109 1.00 0.00 N ATOM 173 CA SER A 16 -5.232 6.706 1.388 1.00 0.00 C ATOM 174 C SER A 16 -4.654 8.032 0.903 1.00 0.00 C ATOM 175 O SER A 16 -5.391 8.932 0.502 1.00 0.00 O ATOM 176 CB SER A 16 -5.528 6.784 2.887 1.00 0.00 C ATOM 177 OG SER A 16 -6.572 5.897 3.248 1.00 0.00 O ATOM 0 H SER A 16 -3.432 5.656 1.616 1.00 0.00 H new ATOM 0 HA SER A 16 -6.161 6.516 0.851 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.628 6.540 3.452 1.00 0.00 H new ATOM 0 HB3 SER A 16 -5.805 7.804 3.153 1.00 0.00 H new ATOM 0 HG SER A 16 -6.741 5.965 4.211 1.00 0.00 H new ATOM 183 N GLU A 17 -3.330 8.143 0.943 1.00 0.00 N ATOM 184 CA GLU A 17 -2.652 9.359 0.508 1.00 0.00 C ATOM 185 C GLU A 17 -3.208 9.842 -0.829 1.00 0.00 C ATOM 186 O GLU A 17 -3.483 11.029 -1.007 1.00 0.00 O ATOM 187 CB GLU A 17 -1.147 9.115 0.389 1.00 0.00 C ATOM 188 CG GLU A 17 -0.319 10.389 0.427 1.00 0.00 C ATOM 189 CD GLU A 17 -0.926 11.504 -0.402 1.00 0.00 C ATOM 190 OE1 GLU A 17 -1.063 11.324 -1.630 1.00 0.00 O ATOM 191 OE2 GLU A 17 -1.264 12.557 0.178 1.00 0.00 O ATOM 0 H GLU A 17 -2.706 7.406 1.272 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.829 10.132 1.256 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.828 8.460 1.200 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.945 8.588 -0.544 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.219 10.722 1.460 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.686 10.176 0.062 1.00 0.00 H new ATOM 198 N CYS A 18 -3.369 8.914 -1.767 1.00 0.00 N ATOM 199 CA CYS A 18 -3.890 9.244 -3.088 1.00 0.00 C ATOM 200 C CYS A 18 -5.138 8.424 -3.400 1.00 0.00 C ATOM 201 O CYS A 18 -6.090 8.926 -3.996 1.00 0.00 O ATOM 202 CB CYS A 18 -2.823 8.996 -4.156 1.00 0.00 C ATOM 203 SG CYS A 18 -2.476 7.235 -4.466 1.00 0.00 S ATOM 0 H CYS A 18 -3.146 7.927 -1.636 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.160 10.300 -3.092 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.142 9.462 -5.088 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.899 9.489 -3.853 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.323 6.923 -3.953 1.00 0.00 H new ATOM 208 N GLY A 19 -5.126 7.159 -2.992 1.00 0.00 N ATOM 209 CA GLY A 19 -6.262 6.290 -3.237 1.00 0.00 C ATOM 210 C GLY A 19 -5.968 5.230 -4.281 1.00 0.00 C ATOM 211 O GLY A 19 -6.525 5.257 -5.378 1.00 0.00 O ATOM 0 H GLY A 19 -4.350 6.720 -2.496 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.553 5.806 -2.305 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.111 6.891 -3.563 1.00 0.00 H new ATOM 215 N LYS A 20 -5.087 4.295 -3.940 1.00 0.00 N ATOM 216 CA LYS A 20 -4.718 3.222 -4.856 1.00 0.00 C ATOM 217 C LYS A 20 -4.749 1.870 -4.149 1.00 0.00 C ATOM 218 O LYS A 20 -3.995 1.635 -3.206 1.00 0.00 O ATOM 219 CB LYS A 20 -3.325 3.475 -5.435 1.00 0.00 C ATOM 220 CG LYS A 20 -3.128 2.891 -6.824 1.00 0.00 C ATOM 221 CD LYS A 20 -2.129 3.701 -7.633 1.00 0.00 C ATOM 222 CE LYS A 20 -2.724 5.025 -8.089 1.00 0.00 C ATOM 223 NZ LYS A 20 -1.677 6.067 -8.279 1.00 0.00 N ATOM 0 H LYS A 20 -4.616 4.259 -3.036 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.444 3.205 -5.669 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.146 4.550 -5.473 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.579 3.051 -4.763 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.780 1.861 -6.741 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.084 2.863 -7.347 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.239 3.889 -7.032 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.811 3.125 -8.502 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.264 4.878 -9.024 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.450 5.370 -7.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.072 6.861 -8.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.355 6.409 -7.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.872 5.660 -8.796 1.00 0.00 H new ATOM 237 N ALA A 21 -5.624 0.985 -4.614 1.00 0.00 N ATOM 238 CA ALA A 21 -5.749 -0.345 -4.029 1.00 0.00 C ATOM 239 C ALA A 21 -4.915 -1.364 -4.798 1.00 0.00 C ATOM 240 O ALA A 21 -4.515 -1.121 -5.936 1.00 0.00 O ATOM 241 CB ALA A 21 -7.210 -0.771 -3.998 1.00 0.00 C ATOM 0 H ALA A 21 -6.257 1.164 -5.394 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.371 -0.303 -3.007 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.290 -1.766 -3.559 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.783 -0.063 -3.399 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -7.605 -0.790 -5.014 1.00 0.00 H new ATOM 247 N PHE A 22 -4.655 -2.504 -4.167 1.00 0.00 N ATOM 248 CA PHE A 22 -3.866 -3.560 -4.792 1.00 0.00 C ATOM 249 C PHE A 22 -4.375 -4.937 -4.376 1.00 0.00 C ATOM 250 O PHE A 22 -5.060 -5.078 -3.363 1.00 0.00 O ATOM 251 CB PHE A 22 -2.390 -3.414 -4.415 1.00 0.00 C ATOM 252 CG PHE A 22 -1.830 -2.050 -4.705 1.00 0.00 C ATOM 253 CD1 PHE A 22 -1.962 -1.023 -3.785 1.00 0.00 C ATOM 254 CD2 PHE A 22 -1.171 -1.797 -5.897 1.00 0.00 C ATOM 255 CE1 PHE A 22 -1.448 0.233 -4.048 1.00 0.00 C ATOM 256 CE2 PHE A 22 -0.654 -0.544 -6.165 1.00 0.00 C ATOM 257 CZ PHE A 22 -0.794 0.473 -5.241 1.00 0.00 C ATOM 0 H PHE A 22 -4.979 -2.721 -3.224 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.969 -3.465 -5.873 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.271 -3.629 -3.353 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.809 -4.160 -4.958 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.473 -1.206 -2.851 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.060 -2.588 -6.624 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.557 1.025 -3.322 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.140 -0.360 -7.097 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.393 1.454 -5.451 1.00 0.00 H new ATOM 267 N SER A 23 -4.034 -5.951 -5.165 1.00 0.00 N ATOM 268 CA SER A 23 -4.459 -7.317 -4.883 1.00 0.00 C ATOM 269 C SER A 23 -3.714 -7.878 -3.675 1.00 0.00 C ATOM 270 O SER A 23 -4.318 -8.466 -2.778 1.00 0.00 O ATOM 271 CB SER A 23 -4.223 -8.209 -6.102 1.00 0.00 C ATOM 272 OG SER A 23 -4.970 -7.757 -7.218 1.00 0.00 O ATOM 0 H SER A 23 -3.464 -5.852 -6.005 1.00 0.00 H new ATOM 0 HA SER A 23 -5.525 -7.301 -4.656 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.162 -8.217 -6.350 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.503 -9.235 -5.865 1.00 0.00 H new ATOM 0 HG SER A 23 -4.800 -8.343 -7.985 1.00 0.00 H new ATOM 278 N SER A 24 -2.398 -7.693 -3.661 1.00 0.00 N ATOM 279 CA SER A 24 -1.569 -8.184 -2.566 1.00 0.00 C ATOM 280 C SER A 24 -1.067 -7.029 -1.705 1.00 0.00 C ATOM 281 O SER A 24 -1.376 -5.866 -1.963 1.00 0.00 O ATOM 282 CB SER A 24 -0.383 -8.979 -3.115 1.00 0.00 C ATOM 283 OG SER A 24 -0.785 -10.273 -3.530 1.00 0.00 O ATOM 0 H SER A 24 -1.883 -7.207 -4.395 1.00 0.00 H new ATOM 0 HA SER A 24 -2.180 -8.838 -1.944 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.059 -8.445 -3.956 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.389 -9.062 -2.350 1.00 0.00 H new ATOM 0 HG SER A 24 -0.009 -10.760 -3.878 1.00 0.00 H new ATOM 289 N LYS A 25 -0.290 -7.359 -0.679 1.00 0.00 N ATOM 290 CA LYS A 25 0.258 -6.352 0.222 1.00 0.00 C ATOM 291 C LYS A 25 1.476 -5.673 -0.396 1.00 0.00 C ATOM 292 O LYS A 25 1.610 -4.451 -0.344 1.00 0.00 O ATOM 293 CB LYS A 25 0.640 -6.989 1.560 1.00 0.00 C ATOM 294 CG LYS A 25 1.474 -6.082 2.449 1.00 0.00 C ATOM 295 CD LYS A 25 2.960 -6.257 2.185 1.00 0.00 C ATOM 296 CE LYS A 25 3.793 -5.829 3.383 1.00 0.00 C ATOM 297 NZ LYS A 25 3.988 -6.946 4.349 1.00 0.00 N ATOM 0 H LYS A 25 -0.025 -8.317 -0.451 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.509 -5.597 0.392 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.269 -7.269 2.092 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.195 -7.908 1.370 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.193 -5.043 2.277 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.261 -6.301 3.495 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.168 -7.301 1.950 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.247 -5.670 1.312 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.764 -5.471 3.041 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.304 -4.995 3.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.561 -6.615 5.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.063 -7.272 4.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.477 -7.733 3.876 1.00 0.00 H new ATOM 311 N SER A 26 2.360 -6.474 -0.982 1.00 0.00 N ATOM 312 CA SER A 26 3.568 -5.951 -1.609 1.00 0.00 C ATOM 313 C SER A 26 3.232 -4.816 -2.572 1.00 0.00 C ATOM 314 O SER A 26 3.657 -3.677 -2.378 1.00 0.00 O ATOM 315 CB SER A 26 4.305 -7.065 -2.354 1.00 0.00 C ATOM 316 OG SER A 26 3.424 -7.783 -3.201 1.00 0.00 O ATOM 0 H SER A 26 2.262 -7.488 -1.036 1.00 0.00 H new ATOM 0 HA SER A 26 4.215 -5.559 -0.824 1.00 0.00 H new ATOM 0 HB2 SER A 26 5.115 -6.637 -2.945 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.761 -7.747 -1.636 1.00 0.00 H new ATOM 0 HG SER A 26 3.920 -8.488 -3.667 1.00 0.00 H new ATOM 322 N TYR A 27 2.468 -5.136 -3.610 1.00 0.00 N ATOM 323 CA TYR A 27 2.077 -4.145 -4.605 1.00 0.00 C ATOM 324 C TYR A 27 1.796 -2.796 -3.950 1.00 0.00 C ATOM 325 O TYR A 27 2.210 -1.750 -4.452 1.00 0.00 O ATOM 326 CB TYR A 27 0.840 -4.619 -5.369 1.00 0.00 C ATOM 327 CG TYR A 27 1.164 -5.445 -6.594 1.00 0.00 C ATOM 328 CD1 TYR A 27 1.919 -4.914 -7.633 1.00 0.00 C ATOM 329 CD2 TYR A 27 0.718 -6.755 -6.711 1.00 0.00 C ATOM 330 CE1 TYR A 27 2.217 -5.664 -8.755 1.00 0.00 C ATOM 331 CE2 TYR A 27 1.013 -7.513 -7.828 1.00 0.00 C ATOM 332 CZ TYR A 27 1.762 -6.963 -8.847 1.00 0.00 C ATOM 333 OH TYR A 27 2.058 -7.714 -9.962 1.00 0.00 O ATOM 0 H TYR A 27 2.107 -6.074 -3.784 1.00 0.00 H new ATOM 0 HA TYR A 27 2.905 -4.024 -5.304 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.213 -5.208 -4.699 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.255 -3.750 -5.671 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.279 -3.898 -7.562 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.131 -7.189 -5.915 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.803 -5.236 -9.555 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.659 -8.531 -7.903 1.00 0.00 H new ATOM 0 HH TYR A 27 1.664 -8.607 -9.869 1.00 0.00 H new ATOM 343 N LEU A 28 1.092 -2.827 -2.824 1.00 0.00 N ATOM 344 CA LEU A 28 0.756 -1.608 -2.097 1.00 0.00 C ATOM 345 C LEU A 28 2.011 -0.941 -1.543 1.00 0.00 C ATOM 346 O LEU A 28 2.180 0.274 -1.655 1.00 0.00 O ATOM 347 CB LEU A 28 -0.214 -1.922 -0.957 1.00 0.00 C ATOM 348 CG LEU A 28 -0.420 -0.811 0.074 1.00 0.00 C ATOM 349 CD1 LEU A 28 -1.074 0.401 -0.571 1.00 0.00 C ATOM 350 CD2 LEU A 28 -1.259 -1.314 1.240 1.00 0.00 C ATOM 0 H LEU A 28 0.743 -3.684 -2.394 1.00 0.00 H new ATOM 0 HA LEU A 28 0.278 -0.919 -2.793 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.183 -2.173 -1.389 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.143 -2.811 -0.437 1.00 0.00 H new ATOM 0 HG LEU A 28 0.556 -0.512 0.457 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.213 1.181 0.178 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.436 0.776 -1.372 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.043 0.116 -0.982 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.395 -0.510 1.964 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.232 -1.641 0.874 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.751 -2.151 1.719 1.00 0.00 H new ATOM 362 N ILE A 29 2.887 -1.743 -0.949 1.00 0.00 N ATOM 363 CA ILE A 29 4.128 -1.230 -0.381 1.00 0.00 C ATOM 364 C ILE A 29 4.945 -0.482 -1.429 1.00 0.00 C ATOM 365 O ILE A 29 5.300 0.681 -1.239 1.00 0.00 O ATOM 366 CB ILE A 29 4.987 -2.364 0.210 1.00 0.00 C ATOM 367 CG1 ILE A 29 4.228 -3.077 1.331 1.00 0.00 C ATOM 368 CG2 ILE A 29 6.309 -1.813 0.725 1.00 0.00 C ATOM 369 CD1 ILE A 29 3.617 -2.133 2.343 1.00 0.00 C ATOM 0 H ILE A 29 2.761 -2.750 -0.848 1.00 0.00 H new ATOM 0 HA ILE A 29 3.849 -0.542 0.417 1.00 0.00 H new ATOM 0 HB ILE A 29 5.199 -3.088 -0.577 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.438 -3.688 0.893 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.908 -3.756 1.844 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.905 -2.626 1.140 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.853 -1.346 -0.096 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.117 -1.072 1.501 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.095 -2.708 3.108 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.404 -1.540 2.809 1.00 0.00 H new ATOM 0 HD13 ILE A 29 2.911 -1.470 1.842 1.00 0.00 H new ATOM 381 N ILE A 30 5.237 -1.157 -2.535 1.00 0.00 N ATOM 382 CA ILE A 30 6.009 -0.555 -3.615 1.00 0.00 C ATOM 383 C ILE A 30 5.458 0.817 -3.986 1.00 0.00 C ATOM 384 O ILE A 30 6.213 1.733 -4.316 1.00 0.00 O ATOM 385 CB ILE A 30 6.015 -1.450 -4.869 1.00 0.00 C ATOM 386 CG1 ILE A 30 6.584 -2.830 -4.535 1.00 0.00 C ATOM 387 CG2 ILE A 30 6.819 -0.795 -5.983 1.00 0.00 C ATOM 388 CD1 ILE A 30 6.199 -3.900 -5.533 1.00 0.00 C ATOM 0 H ILE A 30 4.951 -2.121 -2.707 1.00 0.00 H new ATOM 0 HA ILE A 30 7.031 -0.447 -3.251 1.00 0.00 H new ATOM 0 HB ILE A 30 4.988 -1.575 -5.213 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.671 -2.764 -4.487 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.238 -3.127 -3.545 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.814 -1.439 -6.862 1.00 0.00 H new ATOM 0 HG22 ILE A 30 6.374 0.167 -6.236 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.846 -0.643 -5.650 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.637 -4.852 -5.233 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.114 -3.994 -5.565 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.569 -3.626 -6.521 1.00 0.00 H new ATOM 400 N HIS A 31 4.137 0.954 -3.928 1.00 0.00 N ATOM 401 CA HIS A 31 3.484 2.216 -4.256 1.00 0.00 C ATOM 402 C HIS A 31 3.813 3.284 -3.216 1.00 0.00 C ATOM 403 O HIS A 31 4.137 4.420 -3.561 1.00 0.00 O ATOM 404 CB HIS A 31 1.970 2.024 -4.344 1.00 0.00 C ATOM 405 CG HIS A 31 1.202 3.310 -4.345 1.00 0.00 C ATOM 406 ND1 HIS A 31 0.924 4.019 -5.494 1.00 0.00 N ATOM 407 CD2 HIS A 31 0.650 4.012 -3.328 1.00 0.00 C ATOM 408 CE1 HIS A 31 0.236 5.104 -5.184 1.00 0.00 C ATOM 409 NE2 HIS A 31 0.056 5.123 -3.875 1.00 0.00 N ATOM 0 H HIS A 31 3.498 0.207 -3.657 1.00 0.00 H new ATOM 0 HA HIS A 31 3.857 2.549 -5.225 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.735 1.469 -5.252 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.640 1.414 -3.503 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.205 3.748 -6.436 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.672 3.748 -2.281 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.119 5.848 -5.882 1.00 0.00 H new ATOM 417 N MET A 32 3.727 2.910 -1.944 1.00 0.00 N ATOM 418 CA MET A 32 4.016 3.836 -0.855 1.00 0.00 C ATOM 419 C MET A 32 5.337 4.560 -1.093 1.00 0.00 C ATOM 420 O MET A 32 5.537 5.679 -0.619 1.00 0.00 O ATOM 421 CB MET A 32 4.064 3.089 0.479 1.00 0.00 C ATOM 422 CG MET A 32 2.690 2.778 1.051 1.00 0.00 C ATOM 423 SD MET A 32 2.069 4.092 2.118 1.00 0.00 S ATOM 424 CE MET A 32 1.156 5.083 0.937 1.00 0.00 C ATOM 0 H MET A 32 3.460 1.973 -1.642 1.00 0.00 H new ATOM 0 HA MET A 32 3.217 4.577 -0.820 1.00 0.00 H new ATOM 0 HB2 MET A 32 4.612 2.156 0.344 1.00 0.00 H new ATOM 0 HB3 MET A 32 4.622 3.686 1.200 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.988 2.617 0.233 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.738 1.848 1.617 1.00 0.00 H new ATOM 0 HE1 MET A 32 1.606 6.074 0.869 1.00 0.00 H new ATOM 0 HE2 MET A 32 1.186 4.603 -0.041 1.00 0.00 H new ATOM 0 HE3 MET A 32 0.120 5.176 1.264 1.00 0.00 H new ATOM 434 N ARG A 33 6.236 3.915 -1.830 1.00 0.00 N ATOM 435 CA ARG A 33 7.539 4.497 -2.129 1.00 0.00 C ATOM 436 C ARG A 33 7.385 5.875 -2.767 1.00 0.00 C ATOM 437 O ARG A 33 8.193 6.774 -2.532 1.00 0.00 O ATOM 438 CB ARG A 33 8.331 3.578 -3.061 1.00 0.00 C ATOM 439 CG ARG A 33 8.601 2.202 -2.473 1.00 0.00 C ATOM 440 CD ARG A 33 9.158 1.249 -3.519 1.00 0.00 C ATOM 441 NE ARG A 33 10.590 1.443 -3.729 1.00 0.00 N ATOM 442 CZ ARG A 33 11.095 2.356 -4.551 1.00 0.00 C ATOM 443 NH1 ARG A 33 10.289 3.156 -5.235 1.00 0.00 N ATOM 444 NH2 ARG A 33 12.410 2.472 -4.689 1.00 0.00 N ATOM 0 H ARG A 33 6.086 2.989 -2.231 1.00 0.00 H new ATOM 0 HA ARG A 33 8.083 4.608 -1.191 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.783 3.463 -3.996 1.00 0.00 H new ATOM 0 HB3 ARG A 33 9.281 4.053 -3.305 1.00 0.00 H new ATOM 0 HG2 ARG A 33 9.307 2.290 -1.647 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.678 1.793 -2.062 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.973 0.221 -3.208 1.00 0.00 H new ATOM 0 HD3 ARG A 33 8.630 1.396 -4.461 1.00 0.00 H new ATOM 0 HE ARG A 33 11.238 0.845 -3.216 1.00 0.00 H new ATOM 0 HH11 ARG A 33 9.278 3.071 -5.131 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.680 3.856 -5.865 1.00 0.00 H new ATOM 0 HH21 ARG A 33 13.034 1.860 -4.164 1.00 0.00 H new ATOM 0 HH22 ARG A 33 12.797 3.173 -5.321 1.00 0.00 H new ATOM 458 N THR A 34 6.342 6.034 -3.575 1.00 0.00 N ATOM 459 CA THR A 34 6.082 7.300 -4.249 1.00 0.00 C ATOM 460 C THR A 34 5.751 8.399 -3.245 1.00 0.00 C ATOM 461 O THR A 34 6.168 9.546 -3.406 1.00 0.00 O ATOM 462 CB THR A 34 4.923 7.174 -5.255 1.00 0.00 C ATOM 463 OG1 THR A 34 3.712 6.841 -4.569 1.00 0.00 O ATOM 464 CG2 THR A 34 5.228 6.112 -6.301 1.00 0.00 C ATOM 0 H THR A 34 5.663 5.301 -3.779 1.00 0.00 H new ATOM 0 HA THR A 34 6.992 7.564 -4.787 1.00 0.00 H new ATOM 0 HB THR A 34 4.802 8.133 -5.758 1.00 0.00 H new ATOM 0 HG1 THR A 34 3.754 5.910 -4.265 1.00 0.00 H new ATOM 0 HG21 THR A 34 4.395 6.041 -7.001 1.00 0.00 H new ATOM 0 HG22 THR A 34 6.134 6.384 -6.842 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.373 5.149 -5.811 1.00 0.00 H new ATOM 472 N HIS A 35 5.000 8.040 -2.208 1.00 0.00 N ATOM 473 CA HIS A 35 4.615 8.996 -1.177 1.00 0.00 C ATOM 474 C HIS A 35 5.740 9.187 -0.164 1.00 0.00 C ATOM 475 O HIS A 35 5.545 9.004 1.037 1.00 0.00 O ATOM 476 CB HIS A 35 3.346 8.526 -0.464 1.00 0.00 C ATOM 477 CG HIS A 35 2.135 8.511 -1.344 1.00 0.00 C ATOM 478 ND1 HIS A 35 1.796 9.558 -2.176 1.00 0.00 N ATOM 479 CD2 HIS A 35 1.181 7.567 -1.522 1.00 0.00 C ATOM 480 CE1 HIS A 35 0.685 9.259 -2.825 1.00 0.00 C ATOM 481 NE2 HIS A 35 0.291 8.057 -2.446 1.00 0.00 N ATOM 0 H HIS A 35 4.647 7.095 -2.060 1.00 0.00 H new ATOM 0 HA HIS A 35 4.419 9.953 -1.660 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.511 7.523 -0.070 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.157 9.177 0.390 1.00 0.00 H new ATOM 0 HD1 HIS A 35 2.321 10.427 -2.275 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.129 6.607 -1.029 1.00 0.00 H new ATOM 0 HE1 HIS A 35 0.184 9.891 -3.544 1.00 0.00 H new