USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=11 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 100:sc= -0.519 USER MOD Set 1.2: A 18 CYS SG : rot -57:sc= -0.219 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.593 K(o=-1.6,f=-4.2) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -0.278 K(o=-1.6,f=-5.5) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -53:sc= 0.0571 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= -0.0619 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 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl 157:sc= -0.101 (180deg=-0.515) USER MOD Single : A 34 THR OG1 : rot -47:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 134 N TYR A 13 -5.894 -3.483 2.263 1.00 0.00 N ATOM 135 CA TYR A 13 -4.733 -2.687 1.881 1.00 0.00 C ATOM 136 C TYR A 13 -5.120 -1.609 0.873 1.00 0.00 C ATOM 137 O TYR A 13 -5.372 -1.898 -0.296 1.00 0.00 O ATOM 138 CB TYR A 13 -3.644 -3.584 1.292 1.00 0.00 C ATOM 139 CG TYR A 13 -3.373 -4.826 2.112 1.00 0.00 C ATOM 140 CD1 TYR A 13 -2.585 -4.769 3.254 1.00 0.00 C ATOM 141 CD2 TYR A 13 -3.907 -6.055 1.744 1.00 0.00 C ATOM 142 CE1 TYR A 13 -2.334 -5.901 4.006 1.00 0.00 C ATOM 143 CE2 TYR A 13 -3.663 -7.192 2.491 1.00 0.00 C ATOM 144 CZ TYR A 13 -2.876 -7.110 3.620 1.00 0.00 C ATOM 145 OH TYR A 13 -2.630 -8.239 4.367 1.00 0.00 O ATOM 0 HA TYR A 13 -4.348 -2.200 2.777 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.935 -3.880 0.284 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.722 -3.010 1.202 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.161 -3.824 3.560 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.523 -6.123 0.859 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.717 -5.840 4.891 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.086 -8.139 2.192 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.085 -9.006 3.960 1.00 0.00 H new ATOM 155 N GLY A 14 -5.165 -0.363 1.336 1.00 0.00 N ATOM 156 CA GLY A 14 -5.521 0.740 0.463 1.00 0.00 C ATOM 157 C GLY A 14 -4.690 1.980 0.728 1.00 0.00 C ATOM 158 O GLY A 14 -4.783 2.583 1.797 1.00 0.00 O ATOM 0 H GLY A 14 -4.961 -0.098 2.300 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.391 0.434 -0.575 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.576 0.978 0.595 1.00 0.00 H new ATOM 162 N CYS A 15 -3.873 2.362 -0.248 1.00 0.00 N ATOM 163 CA CYS A 15 -3.020 3.536 -0.116 1.00 0.00 C ATOM 164 C CYS A 15 -3.770 4.681 0.558 1.00 0.00 C ATOM 165 O CYS A 15 -4.649 5.300 -0.042 1.00 0.00 O ATOM 166 CB CYS A 15 -2.514 3.983 -1.490 1.00 0.00 C ATOM 167 SG CYS A 15 -1.546 5.526 -1.461 1.00 0.00 S ATOM 0 H CYS A 15 -3.784 1.875 -1.140 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.168 3.266 0.508 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.899 3.189 -1.915 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.368 4.115 -2.154 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.278 5.243 -1.498 1.00 0.00 H new ATOM 172 N SER A 16 -3.417 4.957 1.809 1.00 0.00 N ATOM 173 CA SER A 16 -4.059 6.025 2.567 1.00 0.00 C ATOM 174 C SER A 16 -3.349 7.356 2.339 1.00 0.00 C ATOM 175 O SER A 16 -3.192 8.153 3.263 1.00 0.00 O ATOM 176 CB SER A 16 -4.066 5.687 4.059 1.00 0.00 C ATOM 177 OG SER A 16 -5.036 6.455 4.751 1.00 0.00 O ATOM 0 H SER A 16 -2.690 4.456 2.320 1.00 0.00 H new ATOM 0 HA SER A 16 -5.087 6.117 2.218 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.274 4.626 4.194 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.079 5.875 4.482 1.00 0.00 H new ATOM 0 HG SER A 16 -4.899 7.406 4.557 1.00 0.00 H new ATOM 183 N GLU A 17 -2.921 7.587 1.102 1.00 0.00 N ATOM 184 CA GLU A 17 -2.226 8.820 0.752 1.00 0.00 C ATOM 185 C GLU A 17 -2.906 9.513 -0.425 1.00 0.00 C ATOM 186 O GLU A 17 -2.930 10.741 -0.509 1.00 0.00 O ATOM 187 CB GLU A 17 -0.763 8.529 0.411 1.00 0.00 C ATOM 188 CG GLU A 17 0.163 8.574 1.615 1.00 0.00 C ATOM 189 CD GLU A 17 0.428 9.988 2.094 1.00 0.00 C ATOM 190 OE1 GLU A 17 -0.439 10.549 2.796 1.00 0.00 O ATOM 191 OE2 GLU A 17 1.503 10.534 1.767 1.00 0.00 O ATOM 0 H GLU A 17 -3.043 6.937 0.326 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.265 9.485 1.615 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.696 7.545 -0.052 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.420 9.253 -0.328 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.276 7.995 2.428 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.109 8.098 1.359 1.00 0.00 H new ATOM 198 N CYS A 18 -3.458 8.716 -1.334 1.00 0.00 N ATOM 199 CA CYS A 18 -4.138 9.250 -2.508 1.00 0.00 C ATOM 200 C CYS A 18 -5.488 8.569 -2.711 1.00 0.00 C ATOM 201 O CYS A 18 -6.497 9.229 -2.958 1.00 0.00 O ATOM 202 CB CYS A 18 -3.269 9.065 -3.754 1.00 0.00 C ATOM 203 SG CYS A 18 -3.019 7.326 -4.235 1.00 0.00 S ATOM 0 H CYS A 18 -3.448 7.697 -1.280 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.308 10.314 -2.346 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.728 9.599 -4.586 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.297 9.525 -3.577 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.489 6.674 -3.244 1.00 0.00 H new ATOM 208 N GLY A 19 -5.499 7.244 -2.605 1.00 0.00 N ATOM 209 CA GLY A 19 -6.730 6.495 -2.779 1.00 0.00 C ATOM 210 C GLY A 19 -6.566 5.320 -3.722 1.00 0.00 C ATOM 211 O GLY A 19 -7.505 4.939 -4.421 1.00 0.00 O ATOM 0 H GLY A 19 -4.677 6.675 -2.402 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.072 6.133 -1.809 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.505 7.159 -3.162 1.00 0.00 H new ATOM 215 N LYS A 20 -5.369 4.744 -3.743 1.00 0.00 N ATOM 216 CA LYS A 20 -5.083 3.605 -4.607 1.00 0.00 C ATOM 217 C LYS A 20 -4.988 2.317 -3.796 1.00 0.00 C ATOM 218 O LYS A 20 -4.216 2.229 -2.841 1.00 0.00 O ATOM 219 CB LYS A 20 -3.779 3.835 -5.375 1.00 0.00 C ATOM 220 CG LYS A 20 -3.745 3.157 -6.733 1.00 0.00 C ATOM 221 CD LYS A 20 -2.344 3.154 -7.320 1.00 0.00 C ATOM 222 CE LYS A 20 -2.359 2.796 -8.798 1.00 0.00 C ATOM 223 NZ LYS A 20 -2.807 1.394 -9.024 1.00 0.00 N ATOM 0 H LYS A 20 -4.581 5.048 -3.171 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.903 3.506 -5.318 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.631 4.906 -5.509 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.945 3.470 -4.775 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.103 2.132 -6.638 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.425 3.670 -7.414 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.891 4.136 -7.187 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.723 2.441 -6.778 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.021 3.479 -9.331 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.361 2.930 -9.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.804 1.189 -10.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.161 0.740 -8.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.770 1.273 -8.650 1.00 0.00 H new ATOM 237 N ALA A 21 -5.776 1.319 -4.183 1.00 0.00 N ATOM 238 CA ALA A 21 -5.776 0.035 -3.493 1.00 0.00 C ATOM 239 C ALA A 21 -5.107 -1.043 -4.339 1.00 0.00 C ATOM 240 O ALA A 21 -4.912 -0.870 -5.542 1.00 0.00 O ATOM 241 CB ALA A 21 -7.199 -0.375 -3.143 1.00 0.00 C ATOM 0 H ALA A 21 -6.422 1.375 -4.970 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.203 0.145 -2.572 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.185 -1.336 -2.628 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.645 0.378 -2.494 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -7.788 -0.462 -4.056 1.00 0.00 H new ATOM 247 N PHE A 22 -4.756 -2.156 -3.702 1.00 0.00 N ATOM 248 CA PHE A 22 -4.106 -3.261 -4.396 1.00 0.00 C ATOM 249 C PHE A 22 -4.652 -4.602 -3.914 1.00 0.00 C ATOM 250 O PHE A 22 -5.532 -4.654 -3.055 1.00 0.00 O ATOM 251 CB PHE A 22 -2.592 -3.207 -4.181 1.00 0.00 C ATOM 252 CG PHE A 22 -1.970 -1.912 -4.619 1.00 0.00 C ATOM 253 CD1 PHE A 22 -2.200 -0.744 -3.910 1.00 0.00 C ATOM 254 CD2 PHE A 22 -1.157 -1.863 -5.739 1.00 0.00 C ATOM 255 CE1 PHE A 22 -1.629 0.450 -4.310 1.00 0.00 C ATOM 256 CE2 PHE A 22 -0.583 -0.673 -6.144 1.00 0.00 C ATOM 257 CZ PHE A 22 -0.820 0.485 -5.429 1.00 0.00 C ATOM 0 H PHE A 22 -4.911 -2.316 -2.707 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.318 -3.163 -5.461 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.377 -3.365 -3.124 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.126 -4.027 -4.727 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.833 -0.766 -3.035 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.969 -2.765 -6.302 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.815 1.354 -3.749 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.050 -0.648 -7.019 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.373 1.416 -5.745 1.00 0.00 H new ATOM 267 N SER A 23 -4.125 -5.686 -4.475 1.00 0.00 N ATOM 268 CA SER A 23 -4.561 -7.027 -4.107 1.00 0.00 C ATOM 269 C SER A 23 -3.871 -7.491 -2.828 1.00 0.00 C ATOM 270 O SER A 23 -4.496 -8.096 -1.957 1.00 0.00 O ATOM 271 CB SER A 23 -4.271 -8.011 -5.242 1.00 0.00 C ATOM 272 OG SER A 23 -2.877 -8.215 -5.396 1.00 0.00 O ATOM 0 H SER A 23 -3.395 -5.661 -5.187 1.00 0.00 H new ATOM 0 HA SER A 23 -5.636 -6.996 -3.929 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.761 -8.963 -5.036 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.691 -7.631 -6.173 1.00 0.00 H new ATOM 0 HG SER A 23 -2.718 -8.849 -6.126 1.00 0.00 H new ATOM 278 N SER A 24 -2.578 -7.203 -2.723 1.00 0.00 N ATOM 279 CA SER A 24 -1.800 -7.593 -1.553 1.00 0.00 C ATOM 280 C SER A 24 -0.999 -6.411 -1.014 1.00 0.00 C ATOM 281 O SER A 24 -0.725 -5.452 -1.735 1.00 0.00 O ATOM 282 CB SER A 24 -0.858 -8.746 -1.902 1.00 0.00 C ATOM 283 OG SER A 24 -0.428 -9.425 -0.735 1.00 0.00 O ATOM 0 H SER A 24 -2.047 -6.701 -3.434 1.00 0.00 H new ATOM 0 HA SER A 24 -2.494 -7.922 -0.779 1.00 0.00 H new ATOM 0 HB2 SER A 24 -1.365 -9.445 -2.567 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.007 -8.362 -2.443 1.00 0.00 H new ATOM 0 HG SER A 24 0.172 -10.159 -0.986 1.00 0.00 H new ATOM 289 N LYS A 25 -0.627 -6.489 0.259 1.00 0.00 N ATOM 290 CA LYS A 25 0.143 -5.428 0.897 1.00 0.00 C ATOM 291 C LYS A 25 1.365 -5.064 0.059 1.00 0.00 C ATOM 292 O LYS A 25 1.527 -3.915 -0.352 1.00 0.00 O ATOM 293 CB LYS A 25 0.583 -5.861 2.298 1.00 0.00 C ATOM 294 CG LYS A 25 0.737 -4.705 3.271 1.00 0.00 C ATOM 295 CD LYS A 25 1.764 -5.015 4.347 1.00 0.00 C ATOM 296 CE LYS A 25 1.981 -3.825 5.270 1.00 0.00 C ATOM 297 NZ LYS A 25 2.370 -4.251 6.642 1.00 0.00 N ATOM 0 H LYS A 25 -0.846 -7.276 0.869 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.495 -4.548 0.979 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.146 -6.566 2.697 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.532 -6.392 2.224 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.037 -3.809 2.728 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.225 -4.489 3.736 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.433 -5.874 4.931 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.709 -5.292 3.880 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.757 -3.181 4.856 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.068 -3.232 5.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.509 -3.411 7.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.618 -4.845 7.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.255 -4.795 6.599 1.00 0.00 H new ATOM 311 N SER A 26 2.221 -6.049 -0.191 1.00 0.00 N ATOM 312 CA SER A 26 3.429 -5.832 -0.978 1.00 0.00 C ATOM 313 C SER A 26 3.155 -4.884 -2.142 1.00 0.00 C ATOM 314 O SER A 26 3.796 -3.841 -2.271 1.00 0.00 O ATOM 315 CB SER A 26 3.966 -7.163 -1.506 1.00 0.00 C ATOM 316 OG SER A 26 5.082 -6.962 -2.356 1.00 0.00 O ATOM 0 H SER A 26 2.100 -7.006 0.140 1.00 0.00 H new ATOM 0 HA SER A 26 4.178 -5.378 -0.330 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.252 -7.801 -0.670 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.180 -7.686 -2.051 1.00 0.00 H new ATOM 0 HG SER A 26 5.407 -7.828 -2.679 1.00 0.00 H new ATOM 322 N TYR A 27 2.199 -5.255 -2.986 1.00 0.00 N ATOM 323 CA TYR A 27 1.841 -4.440 -4.141 1.00 0.00 C ATOM 324 C TYR A 27 1.647 -2.981 -3.740 1.00 0.00 C ATOM 325 O TYR A 27 2.123 -2.070 -4.417 1.00 0.00 O ATOM 326 CB TYR A 27 0.566 -4.976 -4.794 1.00 0.00 C ATOM 327 CG TYR A 27 0.811 -6.115 -5.758 1.00 0.00 C ATOM 328 CD1 TYR A 27 1.773 -6.012 -6.755 1.00 0.00 C ATOM 329 CD2 TYR A 27 0.081 -7.294 -5.671 1.00 0.00 C ATOM 330 CE1 TYR A 27 1.999 -7.050 -7.639 1.00 0.00 C ATOM 331 CE2 TYR A 27 0.302 -8.337 -6.549 1.00 0.00 C ATOM 332 CZ TYR A 27 1.262 -8.210 -7.531 1.00 0.00 C ATOM 333 OH TYR A 27 1.485 -9.247 -8.408 1.00 0.00 O ATOM 0 H TYR A 27 1.658 -6.115 -2.892 1.00 0.00 H new ATOM 0 HA TYR A 27 2.659 -4.494 -4.859 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.118 -5.312 -4.014 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.070 -4.163 -5.324 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.354 -5.106 -6.841 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.672 -7.397 -4.904 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.749 -6.953 -8.410 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.274 -9.247 -6.467 1.00 0.00 H new ATOM 0 HH TYR A 27 0.884 -9.991 -8.195 1.00 0.00 H new ATOM 343 N LEU A 28 0.944 -2.768 -2.633 1.00 0.00 N ATOM 344 CA LEU A 28 0.686 -1.420 -2.139 1.00 0.00 C ATOM 345 C LEU A 28 1.983 -0.736 -1.718 1.00 0.00 C ATOM 346 O LEU A 28 2.168 0.459 -1.948 1.00 0.00 O ATOM 347 CB LEU A 28 -0.286 -1.466 -0.958 1.00 0.00 C ATOM 348 CG LEU A 28 -0.389 -0.189 -0.123 1.00 0.00 C ATOM 349 CD1 LEU A 28 -1.065 0.916 -0.920 1.00 0.00 C ATOM 350 CD2 LEU A 28 -1.145 -0.457 1.170 1.00 0.00 C ATOM 0 H LEU A 28 0.543 -3.511 -2.061 1.00 0.00 H new ATOM 0 HA LEU A 28 0.239 -0.843 -2.948 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.278 -1.708 -1.339 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.011 -2.283 -0.301 1.00 0.00 H new ATOM 0 HG LEU A 28 0.619 0.139 0.131 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.130 1.817 -0.310 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.483 1.126 -1.817 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.068 0.598 -1.205 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.209 0.463 1.752 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.150 -0.810 0.938 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.619 -1.216 1.748 1.00 0.00 H new ATOM 362 N ILE A 29 2.877 -1.503 -1.104 1.00 0.00 N ATOM 363 CA ILE A 29 4.158 -0.971 -0.655 1.00 0.00 C ATOM 364 C ILE A 29 4.960 -0.409 -1.824 1.00 0.00 C ATOM 365 O ILE A 29 5.552 0.666 -1.723 1.00 0.00 O ATOM 366 CB ILE A 29 4.997 -2.049 0.057 1.00 0.00 C ATOM 367 CG1 ILE A 29 4.240 -2.598 1.269 1.00 0.00 C ATOM 368 CG2 ILE A 29 6.343 -1.480 0.480 1.00 0.00 C ATOM 369 CD1 ILE A 29 3.919 -1.546 2.307 1.00 0.00 C ATOM 0 H ILE A 29 2.738 -2.494 -0.906 1.00 0.00 H new ATOM 0 HA ILE A 29 3.937 -0.170 0.050 1.00 0.00 H new ATOM 0 HB ILE A 29 5.174 -2.869 -0.639 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.312 -3.058 0.930 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.835 -3.385 1.733 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.924 -2.254 0.982 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.884 -1.133 -0.400 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.187 -0.644 1.162 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.383 -2.006 3.137 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.845 -1.103 2.674 1.00 0.00 H new ATOM 0 HD13 ILE A 29 3.298 -0.770 1.859 1.00 0.00 H new ATOM 381 N ILE A 30 4.973 -1.142 -2.932 1.00 0.00 N ATOM 382 CA ILE A 30 5.700 -0.716 -4.121 1.00 0.00 C ATOM 383 C ILE A 30 5.177 0.622 -4.634 1.00 0.00 C ATOM 384 O ILE A 30 5.836 1.296 -5.427 1.00 0.00 O ATOM 385 CB ILE A 30 5.598 -1.760 -5.248 1.00 0.00 C ATOM 386 CG1 ILE A 30 6.107 -3.119 -4.762 1.00 0.00 C ATOM 387 CG2 ILE A 30 6.383 -1.301 -6.468 1.00 0.00 C ATOM 388 CD1 ILE A 30 5.747 -4.264 -5.681 1.00 0.00 C ATOM 0 H ILE A 30 4.488 -2.034 -3.031 1.00 0.00 H new ATOM 0 HA ILE A 30 6.745 -0.609 -3.830 1.00 0.00 H new ATOM 0 HB ILE A 30 4.551 -1.865 -5.532 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.191 -3.075 -4.657 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.699 -3.317 -3.771 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.301 -2.050 -7.256 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.980 -0.353 -6.825 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.431 -1.171 -6.198 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.140 -5.195 -5.273 1.00 0.00 H new ATOM 0 HD12 ILE A 30 4.663 -4.335 -5.767 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.178 -4.089 -6.667 1.00 0.00 H new ATOM 400 N HIS A 31 3.988 1.001 -4.177 1.00 0.00 N ATOM 401 CA HIS A 31 3.377 2.260 -4.587 1.00 0.00 C ATOM 402 C HIS A 31 3.652 3.357 -3.563 1.00 0.00 C ATOM 403 O HIS A 31 3.979 4.488 -3.923 1.00 0.00 O ATOM 404 CB HIS A 31 1.869 2.084 -4.771 1.00 0.00 C ATOM 405 CG HIS A 31 1.137 3.372 -4.986 1.00 0.00 C ATOM 406 ND1 HIS A 31 0.956 3.936 -6.232 1.00 0.00 N ATOM 407 CD2 HIS A 31 0.537 4.208 -4.106 1.00 0.00 C ATOM 408 CE1 HIS A 31 0.278 5.063 -6.108 1.00 0.00 C ATOM 409 NE2 HIS A 31 0.011 5.251 -4.828 1.00 0.00 N ATOM 0 H HIS A 31 3.428 0.454 -3.523 1.00 0.00 H new ATOM 0 HA HIS A 31 3.819 2.557 -5.538 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.690 1.427 -5.622 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.460 1.586 -3.892 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.482 4.079 -3.035 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.009 5.719 -6.916 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.502 6.042 -4.439 1.00 0.00 H new ATOM 417 N MET A 32 3.516 3.016 -2.286 1.00 0.00 N ATOM 418 CA MET A 32 3.750 3.972 -1.210 1.00 0.00 C ATOM 419 C MET A 32 5.148 4.573 -1.312 1.00 0.00 C ATOM 420 O MET A 32 5.393 5.683 -0.840 1.00 0.00 O ATOM 421 CB MET A 32 3.570 3.296 0.150 1.00 0.00 C ATOM 422 CG MET A 32 2.168 2.755 0.380 1.00 0.00 C ATOM 423 SD MET A 32 1.693 2.774 2.119 1.00 0.00 S ATOM 424 CE MET A 32 1.527 4.534 2.405 1.00 0.00 C ATOM 0 H MET A 32 3.245 2.085 -1.971 1.00 0.00 H new ATOM 0 HA MET A 32 3.020 4.776 -1.307 1.00 0.00 H new ATOM 0 HB2 MET A 32 4.285 2.478 0.237 1.00 0.00 H new ATOM 0 HB3 MET A 32 3.808 4.012 0.937 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.455 3.348 -0.194 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.110 1.734 0.003 1.00 0.00 H new ATOM 0 HE1 MET A 32 0.869 4.704 3.258 1.00 0.00 H new ATOM 0 HE2 MET A 32 2.507 4.963 2.612 1.00 0.00 H new ATOM 0 HE3 MET A 32 1.103 5.008 1.520 1.00 0.00 H new ATOM 434 N ARG A 33 6.062 3.832 -1.930 1.00 0.00 N ATOM 435 CA ARG A 33 7.436 4.291 -2.092 1.00 0.00 C ATOM 436 C ARG A 33 7.506 5.466 -3.064 1.00 0.00 C ATOM 437 O ARG A 33 8.455 6.251 -3.039 1.00 0.00 O ATOM 438 CB ARG A 33 8.323 3.149 -2.591 1.00 0.00 C ATOM 439 CG ARG A 33 7.785 2.458 -3.833 1.00 0.00 C ATOM 440 CD ARG A 33 8.698 1.328 -4.283 1.00 0.00 C ATOM 441 NE ARG A 33 9.704 1.785 -5.238 1.00 0.00 N ATOM 442 CZ ARG A 33 9.409 2.287 -6.432 1.00 0.00 C ATOM 443 NH1 ARG A 33 8.144 2.397 -6.815 1.00 0.00 N ATOM 444 NH2 ARG A 33 10.380 2.680 -7.246 1.00 0.00 N ATOM 0 H ARG A 33 5.876 2.911 -2.327 1.00 0.00 H new ATOM 0 HA ARG A 33 7.798 4.624 -1.119 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.318 3.540 -2.805 1.00 0.00 H new ATOM 0 HB3 ARG A 33 8.434 2.412 -1.795 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.790 2.063 -3.629 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.680 3.185 -4.638 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.193 0.894 -3.414 1.00 0.00 H new ATOM 0 HD3 ARG A 33 8.100 0.538 -4.737 1.00 0.00 H new ATOM 0 HE ARG A 33 10.687 1.715 -4.974 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.395 2.096 -6.192 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.921 2.783 -7.732 1.00 0.00 H new ATOM 0 HH21 ARG A 33 11.354 2.597 -6.955 1.00 0.00 H new ATOM 0 HH22 ARG A 33 10.152 3.065 -8.163 1.00 0.00 H new ATOM 458 N THR A 34 6.495 5.580 -3.919 1.00 0.00 N ATOM 459 CA THR A 34 6.442 6.657 -4.900 1.00 0.00 C ATOM 460 C THR A 34 5.973 7.959 -4.262 1.00 0.00 C ATOM 461 O THR A 34 6.404 9.044 -4.653 1.00 0.00 O ATOM 462 CB THR A 34 5.505 6.305 -6.071 1.00 0.00 C ATOM 463 OG1 THR A 34 4.139 6.455 -5.667 1.00 0.00 O ATOM 464 CG2 THR A 34 5.745 4.880 -6.547 1.00 0.00 C ATOM 0 H THR A 34 5.702 4.940 -3.952 1.00 0.00 H new ATOM 0 HA THR A 34 7.455 6.787 -5.282 1.00 0.00 H new ATOM 0 HB THR A 34 5.717 6.987 -6.895 1.00 0.00 H new ATOM 0 HG1 THR A 34 4.007 6.026 -4.796 1.00 0.00 H new ATOM 0 HG21 THR A 34 5.072 4.654 -7.374 1.00 0.00 H new ATOM 0 HG22 THR A 34 6.777 4.777 -6.881 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.558 4.186 -5.727 1.00 0.00 H new ATOM 472 N HIS A 35 5.088 7.845 -3.277 1.00 0.00 N ATOM 473 CA HIS A 35 4.561 9.015 -2.583 1.00 0.00 C ATOM 474 C HIS A 35 5.657 9.710 -1.782 1.00 0.00 C ATOM 475 O HIS A 35 5.845 10.922 -1.891 1.00 0.00 O ATOM 476 CB HIS A 35 3.413 8.610 -1.657 1.00 0.00 C ATOM 477 CG HIS A 35 2.099 8.465 -2.360 1.00 0.00 C ATOM 478 ND1 HIS A 35 1.467 9.510 -2.999 1.00 0.00 N ATOM 479 CD2 HIS A 35 1.298 7.386 -2.524 1.00 0.00 C ATOM 480 CE1 HIS A 35 0.333 9.082 -3.524 1.00 0.00 C ATOM 481 NE2 HIS A 35 0.207 7.796 -3.251 1.00 0.00 N ATOM 0 H HIS A 35 4.721 6.955 -2.941 1.00 0.00 H new ATOM 0 HA HIS A 35 4.185 9.713 -3.331 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.663 7.666 -1.173 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.313 9.355 -0.868 1.00 0.00 H new ATOM 0 HD1 HIS A 35 1.820 10.465 -3.057 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.482 6.389 -2.153 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.371 9.682 -4.082 1.00 0.00 H new