USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=12 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 23 SER OG : rot 180:sc=-0.00474 USER MOD Set 1.2: A 24 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot 172:sc= 0.00954 USER MOD Set 2.2: A 18 CYS SG : rot -108:sc= -0.664 USER MOD Set 2.3: A 31 HIS : no HE2:sc= -1.4 K(o=-5.4,f=-8) USER MOD Set 2.4: A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.5: A 35 HIS : no HE2:sc= -3.37! K(o=-5.4!,f=-7.6) 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 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0413) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot -65:sc= 0.976 USER MOD ----------------------------------------------------------------- ATOM 134 N TYR A 13 -5.622 -3.535 2.238 1.00 0.00 N ATOM 135 CA TYR A 13 -4.486 -2.869 1.612 1.00 0.00 C ATOM 136 C TYR A 13 -4.951 -1.735 0.704 1.00 0.00 C ATOM 137 O TYR A 13 -5.353 -1.962 -0.436 1.00 0.00 O ATOM 138 CB TYR A 13 -3.658 -3.874 0.808 1.00 0.00 C ATOM 139 CG TYR A 13 -3.477 -5.204 1.505 1.00 0.00 C ATOM 140 CD1 TYR A 13 -2.554 -5.352 2.533 1.00 0.00 C ATOM 141 CD2 TYR A 13 -4.230 -6.312 1.136 1.00 0.00 C ATOM 142 CE1 TYR A 13 -2.385 -6.565 3.172 1.00 0.00 C ATOM 143 CE2 TYR A 13 -4.068 -7.529 1.770 1.00 0.00 C ATOM 144 CZ TYR A 13 -3.144 -7.650 2.786 1.00 0.00 C ATOM 145 OH TYR A 13 -2.979 -8.860 3.421 1.00 0.00 O ATOM 0 HA TYR A 13 -3.865 -2.446 2.402 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.140 -4.041 -0.155 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.678 -3.444 0.604 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.958 -4.504 2.838 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.954 -6.220 0.340 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.663 -6.663 3.969 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.662 -8.380 1.471 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.590 -9.520 3.031 1.00 0.00 H new ATOM 155 N GLY A 14 -4.892 -0.511 1.220 1.00 0.00 N ATOM 156 CA GLY A 14 -5.309 0.642 0.443 1.00 0.00 C ATOM 157 C GLY A 14 -4.538 1.896 0.806 1.00 0.00 C ATOM 158 O GLY A 14 -4.433 2.250 1.981 1.00 0.00 O ATOM 0 H GLY A 14 -4.563 -0.297 2.162 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.173 0.430 -0.617 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.374 0.816 0.599 1.00 0.00 H new ATOM 162 N CYS A 15 -3.996 2.568 -0.203 1.00 0.00 N ATOM 163 CA CYS A 15 -3.228 3.788 0.014 1.00 0.00 C ATOM 164 C CYS A 15 -4.124 4.908 0.536 1.00 0.00 C ATOM 165 O CYS A 15 -5.245 5.092 0.062 1.00 0.00 O ATOM 166 CB CYS A 15 -2.548 4.226 -1.284 1.00 0.00 C ATOM 167 SG CYS A 15 -1.759 5.866 -1.193 1.00 0.00 S ATOM 0 H CYS A 15 -4.074 2.288 -1.181 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.464 3.579 0.763 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.794 3.486 -1.554 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.288 4.234 -2.084 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.065 6.074 -2.272 1.00 0.00 H new ATOM 172 N SER A 16 -3.620 5.654 1.514 1.00 0.00 N ATOM 173 CA SER A 16 -4.375 6.754 2.103 1.00 0.00 C ATOM 174 C SER A 16 -3.672 8.086 1.861 1.00 0.00 C ATOM 175 O SER A 16 -3.594 8.929 2.754 1.00 0.00 O ATOM 176 CB SER A 16 -4.561 6.527 3.604 1.00 0.00 C ATOM 177 OG SER A 16 -5.309 5.350 3.854 1.00 0.00 O ATOM 0 H SER A 16 -2.692 5.517 1.915 1.00 0.00 H new ATOM 0 HA SER A 16 -5.354 6.788 1.625 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.587 6.452 4.087 1.00 0.00 H new ATOM 0 HB3 SER A 16 -5.069 7.385 4.044 1.00 0.00 H new ATOM 0 HG SER A 16 -5.412 5.227 4.821 1.00 0.00 H new ATOM 183 N GLU A 17 -3.162 8.267 0.647 1.00 0.00 N ATOM 184 CA GLU A 17 -2.464 9.496 0.287 1.00 0.00 C ATOM 185 C GLU A 17 -3.012 10.071 -1.016 1.00 0.00 C ATOM 186 O GLU A 17 -3.288 11.268 -1.112 1.00 0.00 O ATOM 187 CB GLU A 17 -0.963 9.235 0.151 1.00 0.00 C ATOM 188 CG GLU A 17 -0.216 9.268 1.474 1.00 0.00 C ATOM 189 CD GLU A 17 0.285 10.655 1.826 1.00 0.00 C ATOM 190 OE1 GLU A 17 -0.371 11.641 1.430 1.00 0.00 O ATOM 191 OE2 GLU A 17 1.333 10.755 2.498 1.00 0.00 O ATOM 0 H GLU A 17 -3.219 7.579 -0.104 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.628 10.223 1.082 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.813 8.262 -0.317 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.533 9.980 -0.518 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.873 8.911 2.267 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.629 8.581 1.427 1.00 0.00 H new ATOM 198 N CYS A 18 -3.166 9.211 -2.017 1.00 0.00 N ATOM 199 CA CYS A 18 -3.679 9.632 -3.315 1.00 0.00 C ATOM 200 C CYS A 18 -5.065 9.044 -3.568 1.00 0.00 C ATOM 201 O CYS A 18 -5.968 9.736 -4.037 1.00 0.00 O ATOM 202 CB CYS A 18 -2.721 9.206 -4.428 1.00 0.00 C ATOM 203 SG CYS A 18 -2.613 7.403 -4.666 1.00 0.00 S ATOM 0 H CYS A 18 -2.943 8.218 -1.954 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.760 10.719 -3.311 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.039 9.667 -5.363 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.727 9.593 -4.205 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.462 6.977 -4.236 1.00 0.00 H new ATOM 208 N GLY A 19 -5.224 7.762 -3.254 1.00 0.00 N ATOM 209 CA GLY A 19 -6.501 7.103 -3.455 1.00 0.00 C ATOM 210 C GLY A 19 -6.396 5.901 -4.373 1.00 0.00 C ATOM 211 O GLY A 19 -7.063 5.839 -5.406 1.00 0.00 O ATOM 0 H GLY A 19 -4.492 7.168 -2.864 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.898 6.786 -2.491 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.212 7.815 -3.874 1.00 0.00 H new ATOM 215 N LYS A 20 -5.554 4.944 -3.998 1.00 0.00 N ATOM 216 CA LYS A 20 -5.361 3.738 -4.795 1.00 0.00 C ATOM 217 C LYS A 20 -5.676 2.490 -3.977 1.00 0.00 C ATOM 218 O LYS A 20 -5.949 2.573 -2.780 1.00 0.00 O ATOM 219 CB LYS A 20 -3.924 3.671 -5.317 1.00 0.00 C ATOM 220 CG LYS A 20 -3.719 4.405 -6.631 1.00 0.00 C ATOM 221 CD LYS A 20 -2.481 3.909 -7.359 1.00 0.00 C ATOM 222 CE LYS A 20 -2.434 4.423 -8.790 1.00 0.00 C ATOM 223 NZ LYS A 20 -1.116 4.157 -9.431 1.00 0.00 N ATOM 0 H LYS A 20 -4.994 4.980 -3.146 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.046 3.778 -5.642 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.254 4.092 -4.567 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.642 2.626 -5.446 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.595 4.268 -7.266 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.627 5.474 -6.441 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.588 4.234 -6.825 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.471 2.819 -7.362 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.224 3.949 -9.373 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.632 5.495 -8.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.124 4.522 -10.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.365 4.631 -8.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.938 3.132 -9.447 1.00 0.00 H new ATOM 237 N ALA A 21 -5.633 1.334 -4.631 1.00 0.00 N ATOM 238 CA ALA A 21 -5.910 0.068 -3.962 1.00 0.00 C ATOM 239 C ALA A 21 -5.102 -1.068 -4.581 1.00 0.00 C ATOM 240 O ALA A 21 -4.581 -0.940 -5.690 1.00 0.00 O ATOM 241 CB ALA A 21 -7.397 -0.247 -4.023 1.00 0.00 C ATOM 0 H ALA A 21 -5.409 1.248 -5.622 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.612 0.165 -2.918 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.589 -1.195 -3.520 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.958 0.546 -3.529 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -7.711 -0.319 -5.064 1.00 0.00 H new ATOM 247 N PHE A 22 -5.000 -2.178 -3.858 1.00 0.00 N ATOM 248 CA PHE A 22 -4.253 -3.336 -4.336 1.00 0.00 C ATOM 249 C PHE A 22 -4.861 -4.631 -3.806 1.00 0.00 C ATOM 250 O PHE A 22 -5.731 -4.611 -2.935 1.00 0.00 O ATOM 251 CB PHE A 22 -2.787 -3.235 -3.909 1.00 0.00 C ATOM 252 CG PHE A 22 -2.213 -1.855 -4.056 1.00 0.00 C ATOM 253 CD1 PHE A 22 -2.396 -0.905 -3.064 1.00 0.00 C ATOM 254 CD2 PHE A 22 -1.492 -1.508 -5.187 1.00 0.00 C ATOM 255 CE1 PHE A 22 -1.868 0.365 -3.196 1.00 0.00 C ATOM 256 CE2 PHE A 22 -0.961 -0.239 -5.324 1.00 0.00 C ATOM 257 CZ PHE A 22 -1.151 0.699 -4.328 1.00 0.00 C ATOM 0 H PHE A 22 -5.425 -2.300 -2.939 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.307 -3.349 -5.425 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.698 -3.548 -2.869 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.195 -3.931 -4.503 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.958 -1.160 -2.178 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.343 -2.237 -5.970 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.016 1.096 -2.415 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.398 0.019 -6.209 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.740 1.692 -4.434 1.00 0.00 H new ATOM 267 N SER A 23 -4.398 -5.757 -4.340 1.00 0.00 N ATOM 268 CA SER A 23 -4.898 -7.062 -3.926 1.00 0.00 C ATOM 269 C SER A 23 -4.003 -7.671 -2.850 1.00 0.00 C ATOM 270 O SER A 23 -4.488 -8.230 -1.867 1.00 0.00 O ATOM 271 CB SER A 23 -4.984 -8.005 -5.128 1.00 0.00 C ATOM 272 OG SER A 23 -3.710 -8.192 -5.720 1.00 0.00 O ATOM 0 H SER A 23 -3.677 -5.791 -5.061 1.00 0.00 H new ATOM 0 HA SER A 23 -5.896 -6.925 -3.509 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.386 -8.967 -4.812 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.675 -7.597 -5.866 1.00 0.00 H new ATOM 0 HG SER A 23 -3.791 -8.800 -6.485 1.00 0.00 H new ATOM 278 N SER A 24 -2.693 -7.559 -3.047 1.00 0.00 N ATOM 279 CA SER A 24 -1.729 -8.101 -2.097 1.00 0.00 C ATOM 280 C SER A 24 -1.137 -6.993 -1.231 1.00 0.00 C ATOM 281 O SER A 24 -1.464 -5.817 -1.397 1.00 0.00 O ATOM 282 CB SER A 24 -0.611 -8.838 -2.837 1.00 0.00 C ATOM 283 OG SER A 24 -1.130 -9.900 -3.617 1.00 0.00 O ATOM 0 H SER A 24 -2.275 -7.098 -3.855 1.00 0.00 H new ATOM 0 HA SER A 24 -2.251 -8.805 -1.449 1.00 0.00 H new ATOM 0 HB2 SER A 24 -0.074 -8.140 -3.479 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.109 -9.229 -2.118 1.00 0.00 H new ATOM 0 HG SER A 24 -0.396 -10.354 -4.081 1.00 0.00 H new ATOM 289 N LYS A 25 -0.263 -7.376 -0.307 1.00 0.00 N ATOM 290 CA LYS A 25 0.377 -6.417 0.586 1.00 0.00 C ATOM 291 C LYS A 25 1.591 -5.779 -0.082 1.00 0.00 C ATOM 292 O LYS A 25 1.833 -4.580 0.063 1.00 0.00 O ATOM 293 CB LYS A 25 0.800 -7.103 1.887 1.00 0.00 C ATOM 294 CG LYS A 25 1.747 -6.271 2.733 1.00 0.00 C ATOM 295 CD LYS A 25 1.128 -4.937 3.116 1.00 0.00 C ATOM 296 CE LYS A 25 1.761 -4.370 4.378 1.00 0.00 C ATOM 297 NZ LYS A 25 1.287 -5.075 5.601 1.00 0.00 N ATOM 0 H LYS A 25 0.019 -8.345 -0.157 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.345 -5.633 0.814 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.090 -7.333 2.473 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.279 -8.053 1.648 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.011 -6.823 3.635 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.672 -6.099 2.183 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.251 -4.229 2.296 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.056 -5.063 3.270 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.846 -4.452 4.309 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.526 -3.308 4.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.604 -4.557 6.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.248 -5.122 5.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.677 -6.039 5.619 1.00 0.00 H new ATOM 311 N SER A 26 2.351 -6.587 -0.815 1.00 0.00 N ATOM 312 CA SER A 26 3.541 -6.101 -1.504 1.00 0.00 C ATOM 313 C SER A 26 3.187 -4.980 -2.476 1.00 0.00 C ATOM 314 O SER A 26 3.840 -3.936 -2.502 1.00 0.00 O ATOM 315 CB SER A 26 4.224 -7.245 -2.255 1.00 0.00 C ATOM 316 OG SER A 26 4.788 -8.182 -1.353 1.00 0.00 O ATOM 0 H SER A 26 2.164 -7.581 -0.947 1.00 0.00 H new ATOM 0 HA SER A 26 4.228 -5.706 -0.755 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.500 -7.745 -2.899 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.004 -6.845 -2.903 1.00 0.00 H new ATOM 0 HG SER A 26 5.217 -8.904 -1.858 1.00 0.00 H new ATOM 322 N TYR A 27 2.148 -5.203 -3.273 1.00 0.00 N ATOM 323 CA TYR A 27 1.707 -4.214 -4.249 1.00 0.00 C ATOM 324 C TYR A 27 1.588 -2.834 -3.610 1.00 0.00 C ATOM 325 O TYR A 27 2.122 -1.850 -4.124 1.00 0.00 O ATOM 326 CB TYR A 27 0.364 -4.626 -4.854 1.00 0.00 C ATOM 327 CG TYR A 27 0.494 -5.495 -6.084 1.00 0.00 C ATOM 328 CD1 TYR A 27 1.180 -5.047 -7.206 1.00 0.00 C ATOM 329 CD2 TYR A 27 -0.067 -6.766 -6.123 1.00 0.00 C ATOM 330 CE1 TYR A 27 1.301 -5.838 -8.332 1.00 0.00 C ATOM 331 CE2 TYR A 27 0.051 -7.564 -7.244 1.00 0.00 C ATOM 332 CZ TYR A 27 0.735 -7.096 -8.346 1.00 0.00 C ATOM 333 OH TYR A 27 0.854 -7.887 -9.466 1.00 0.00 O ATOM 0 H TYR A 27 1.595 -6.060 -3.262 1.00 0.00 H new ATOM 0 HA TYR A 27 2.454 -4.165 -5.041 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.215 -5.161 -4.101 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.199 -3.729 -5.111 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.626 -4.064 -7.198 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.604 -7.136 -5.262 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.836 -5.474 -9.197 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.390 -8.550 -7.257 1.00 0.00 H new ATOM 0 HH TYR A 27 0.401 -8.742 -9.312 1.00 0.00 H new ATOM 343 N LEU A 28 0.884 -2.769 -2.486 1.00 0.00 N ATOM 344 CA LEU A 28 0.694 -1.510 -1.774 1.00 0.00 C ATOM 345 C LEU A 28 2.035 -0.864 -1.441 1.00 0.00 C ATOM 346 O LEU A 28 2.248 0.320 -1.705 1.00 0.00 O ATOM 347 CB LEU A 28 -0.105 -1.742 -0.490 1.00 0.00 C ATOM 348 CG LEU A 28 -0.185 -0.559 0.475 1.00 0.00 C ATOM 349 CD1 LEU A 28 -0.934 0.601 -0.164 1.00 0.00 C ATOM 350 CD2 LEU A 28 -0.855 -0.976 1.776 1.00 0.00 C ATOM 0 H LEU A 28 0.435 -3.573 -2.048 1.00 0.00 H new ATOM 0 HA LEU A 28 0.138 -0.835 -2.424 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.120 -2.030 -0.765 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.334 -2.588 0.039 1.00 0.00 H new ATOM 0 HG LEU A 28 0.829 -0.230 0.701 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.981 1.434 0.537 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.413 0.917 -1.068 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.945 0.284 -0.420 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.903 -0.121 2.451 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.864 -1.331 1.568 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.278 -1.775 2.243 1.00 0.00 H new ATOM 362 N ILE A 29 2.937 -1.650 -0.863 1.00 0.00 N ATOM 363 CA ILE A 29 4.258 -1.156 -0.498 1.00 0.00 C ATOM 364 C ILE A 29 4.949 -0.502 -1.690 1.00 0.00 C ATOM 365 O ILE A 29 5.366 0.655 -1.620 1.00 0.00 O ATOM 366 CB ILE A 29 5.153 -2.286 0.043 1.00 0.00 C ATOM 367 CG1 ILE A 29 4.492 -2.956 1.250 1.00 0.00 C ATOM 368 CG2 ILE A 29 6.525 -1.744 0.417 1.00 0.00 C ATOM 369 CD1 ILE A 29 5.156 -4.252 1.660 1.00 0.00 C ATOM 0 H ILE A 29 2.777 -2.632 -0.638 1.00 0.00 H new ATOM 0 HA ILE A 29 4.111 -0.414 0.286 1.00 0.00 H new ATOM 0 HB ILE A 29 5.281 -3.034 -0.740 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.509 -2.266 2.093 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.445 -3.151 1.019 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.145 -2.555 0.798 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.997 -1.309 -0.464 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.417 -0.979 1.186 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.635 -4.671 2.521 1.00 0.00 H new ATOM 0 HD12 ILE A 29 5.115 -4.960 0.832 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.196 -4.061 1.923 1.00 0.00 H new ATOM 381 N ILE A 30 5.066 -1.249 -2.782 1.00 0.00 N ATOM 382 CA ILE A 30 5.703 -0.741 -3.990 1.00 0.00 C ATOM 383 C ILE A 30 5.179 0.645 -4.347 1.00 0.00 C ATOM 384 O ILE A 30 5.922 1.493 -4.842 1.00 0.00 O ATOM 385 CB ILE A 30 5.478 -1.687 -5.185 1.00 0.00 C ATOM 386 CG1 ILE A 30 6.046 -3.074 -4.880 1.00 0.00 C ATOM 387 CG2 ILE A 30 6.116 -1.112 -6.442 1.00 0.00 C ATOM 388 CD1 ILE A 30 5.506 -4.160 -5.784 1.00 0.00 C ATOM 0 H ILE A 30 4.728 -2.209 -2.855 1.00 0.00 H new ATOM 0 HA ILE A 30 6.771 -0.680 -3.782 1.00 0.00 H new ATOM 0 HB ILE A 30 4.406 -1.784 -5.356 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.132 -3.042 -4.973 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.822 -3.330 -3.844 1.00 0.00 H new ATOM 0 HG21 ILE A 30 5.949 -1.791 -7.278 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.669 -0.143 -6.666 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.187 -0.989 -6.283 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.952 -5.116 -5.511 1.00 0.00 H new ATOM 0 HD12 ILE A 30 4.423 -4.220 -5.674 1.00 0.00 H new ATOM 0 HD13 ILE A 30 5.753 -3.927 -6.820 1.00 0.00 H new ATOM 400 N HIS A 31 3.894 0.870 -4.091 1.00 0.00 N ATOM 401 CA HIS A 31 3.270 2.156 -4.383 1.00 0.00 C ATOM 402 C HIS A 31 3.750 3.227 -3.408 1.00 0.00 C ATOM 403 O HIS A 31 4.131 4.324 -3.815 1.00 0.00 O ATOM 404 CB HIS A 31 1.747 2.034 -4.316 1.00 0.00 C ATOM 405 CG HIS A 31 1.038 3.352 -4.372 1.00 0.00 C ATOM 406 ND1 HIS A 31 0.743 3.998 -5.554 1.00 0.00 N ATOM 407 CD2 HIS A 31 0.563 4.145 -3.383 1.00 0.00 C ATOM 408 CE1 HIS A 31 0.119 5.132 -5.289 1.00 0.00 C ATOM 409 NE2 HIS A 31 -0.003 5.244 -3.979 1.00 0.00 N ATOM 0 H HIS A 31 3.265 0.179 -3.682 1.00 0.00 H new ATOM 0 HA HIS A 31 3.560 2.452 -5.391 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.404 1.411 -5.142 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.472 1.522 -3.394 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.971 3.654 -6.487 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.619 3.949 -2.322 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.232 5.846 -6.020 1.00 0.00 H new ATOM 417 N MET A 32 3.728 2.900 -2.120 1.00 0.00 N ATOM 418 CA MET A 32 4.162 3.834 -1.088 1.00 0.00 C ATOM 419 C MET A 32 5.492 4.480 -1.463 1.00 0.00 C ATOM 420 O MET A 32 5.787 5.601 -1.049 1.00 0.00 O ATOM 421 CB MET A 32 4.291 3.117 0.257 1.00 0.00 C ATOM 422 CG MET A 32 2.971 2.972 0.998 1.00 0.00 C ATOM 423 SD MET A 32 2.595 4.400 2.033 1.00 0.00 S ATOM 424 CE MET A 32 0.963 4.831 1.434 1.00 0.00 C ATOM 0 H MET A 32 3.415 1.996 -1.766 1.00 0.00 H new ATOM 0 HA MET A 32 3.409 4.618 -1.003 1.00 0.00 H new ATOM 0 HB2 MET A 32 4.716 2.127 0.092 1.00 0.00 H new ATOM 0 HB3 MET A 32 4.993 3.665 0.886 1.00 0.00 H new ATOM 0 HG2 MET A 32 2.167 2.830 0.276 1.00 0.00 H new ATOM 0 HG3 MET A 32 3.004 2.077 1.619 1.00 0.00 H new ATOM 0 HE1 MET A 32 0.593 5.700 1.979 1.00 0.00 H new ATOM 0 HE2 MET A 32 1.016 5.065 0.371 1.00 0.00 H new ATOM 0 HE3 MET A 32 0.286 3.991 1.587 1.00 0.00 H new ATOM 434 N ARG A 33 6.291 3.765 -2.248 1.00 0.00 N ATOM 435 CA ARG A 33 7.590 4.268 -2.678 1.00 0.00 C ATOM 436 C ARG A 33 7.484 5.716 -3.148 1.00 0.00 C ATOM 437 O ARG A 33 8.377 6.528 -2.901 1.00 0.00 O ATOM 438 CB ARG A 33 8.153 3.396 -3.801 1.00 0.00 C ATOM 439 CG ARG A 33 8.524 1.992 -3.354 1.00 0.00 C ATOM 440 CD ARG A 33 9.958 1.928 -2.851 1.00 0.00 C ATOM 441 NE ARG A 33 10.925 2.148 -3.923 1.00 0.00 N ATOM 442 CZ ARG A 33 12.188 1.740 -3.869 1.00 0.00 C ATOM 443 NH1 ARG A 33 12.634 1.094 -2.801 1.00 0.00 N ATOM 444 NH2 ARG A 33 13.007 1.978 -4.885 1.00 0.00 N ATOM 0 H ARG A 33 6.061 2.835 -2.599 1.00 0.00 H new ATOM 0 HA ARG A 33 8.267 4.230 -1.824 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.417 3.330 -4.602 1.00 0.00 H new ATOM 0 HB3 ARG A 33 9.036 3.881 -4.218 1.00 0.00 H new ATOM 0 HG2 ARG A 33 7.846 1.669 -2.564 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.398 1.299 -4.186 1.00 0.00 H new ATOM 0 HD2 ARG A 33 10.103 2.677 -2.073 1.00 0.00 H new ATOM 0 HD3 ARG A 33 10.139 0.955 -2.394 1.00 0.00 H new ATOM 0 HE ARG A 33 10.613 2.642 -4.759 1.00 0.00 H new ATOM 0 HH11 ARG A 33 12.007 0.909 -2.018 1.00 0.00 H new ATOM 0 HH12 ARG A 33 13.604 0.782 -2.762 1.00 0.00 H new ATOM 0 HH21 ARG A 33 12.667 2.475 -5.709 1.00 0.00 H new ATOM 0 HH22 ARG A 33 13.977 1.664 -4.843 1.00 0.00 H new ATOM 458 N THR A 34 6.386 6.034 -3.826 1.00 0.00 N ATOM 459 CA THR A 34 6.164 7.382 -4.333 1.00 0.00 C ATOM 460 C THR A 34 5.839 8.349 -3.199 1.00 0.00 C ATOM 461 O THR A 34 6.388 9.449 -3.131 1.00 0.00 O ATOM 462 CB THR A 34 5.019 7.414 -5.362 1.00 0.00 C ATOM 463 OG1 THR A 34 3.825 6.873 -4.785 1.00 0.00 O ATOM 464 CG2 THR A 34 5.389 6.623 -6.608 1.00 0.00 C ATOM 0 H THR A 34 5.636 5.376 -4.037 1.00 0.00 H new ATOM 0 HA THR A 34 7.089 7.693 -4.819 1.00 0.00 H new ATOM 0 HB THR A 34 4.846 8.452 -5.647 1.00 0.00 H new ATOM 0 HG1 THR A 34 3.957 5.921 -4.592 1.00 0.00 H new ATOM 0 HG21 THR A 34 4.565 6.660 -7.320 1.00 0.00 H new ATOM 0 HG22 THR A 34 6.281 7.055 -7.062 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.587 5.586 -6.335 1.00 0.00 H new ATOM 472 N HIS A 35 4.944 7.931 -2.309 1.00 0.00 N ATOM 473 CA HIS A 35 4.548 8.759 -1.176 1.00 0.00 C ATOM 474 C HIS A 35 5.664 8.831 -0.139 1.00 0.00 C ATOM 475 O HIS A 35 5.744 7.993 0.760 1.00 0.00 O ATOM 476 CB HIS A 35 3.274 8.208 -0.535 1.00 0.00 C ATOM 477 CG HIS A 35 2.055 8.368 -1.391 1.00 0.00 C ATOM 478 ND1 HIS A 35 1.643 9.584 -1.895 1.00 0.00 N ATOM 479 CD2 HIS A 35 1.158 7.456 -1.834 1.00 0.00 C ATOM 480 CE1 HIS A 35 0.545 9.412 -2.609 1.00 0.00 C ATOM 481 NE2 HIS A 35 0.230 8.130 -2.588 1.00 0.00 N ATOM 0 H HIS A 35 4.480 7.024 -2.351 1.00 0.00 H new ATOM 0 HA HIS A 35 4.354 9.766 -1.544 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.416 7.150 -0.314 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.108 8.713 0.417 1.00 0.00 H new ATOM 0 HD1 HIS A 35 2.113 10.476 -1.741 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.170 6.395 -1.632 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.002 10.188 -3.123 1.00 0.00 H new