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 71:sc= 0.888 USER MOD Set 1.2: A 18 CYS SG : rot -54:sc= 0.588 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.1 K(o=-0.17,f=-1.8) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.544 K(o=-0.17,f=-2.6) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 13:sc= 0.136 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=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+ -171:sc= 0 (180deg=-0.0417) 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 -110:sc= -3.45 (180deg=-8.76!) USER MOD Single : A 34 THR OG1 : rot -66:sc= 0.784 USER MOD ----------------------------------------------------------------- ATOM 134 N TYR A 13 -6.038 -3.537 2.343 1.00 0.00 N ATOM 135 CA TYR A 13 -5.059 -2.593 1.818 1.00 0.00 C ATOM 136 C TYR A 13 -5.747 -1.432 1.108 1.00 0.00 C ATOM 137 O TYR A 13 -6.922 -1.516 0.752 1.00 0.00 O ATOM 138 CB TYR A 13 -4.103 -3.300 0.856 1.00 0.00 C ATOM 139 CG TYR A 13 -3.657 -4.662 1.337 1.00 0.00 C ATOM 140 CD1 TYR A 13 -3.082 -4.824 2.591 1.00 0.00 C ATOM 141 CD2 TYR A 13 -3.812 -5.788 0.537 1.00 0.00 C ATOM 142 CE1 TYR A 13 -2.672 -6.067 3.034 1.00 0.00 C ATOM 143 CE2 TYR A 13 -3.407 -7.035 0.972 1.00 0.00 C ATOM 144 CZ TYR A 13 -2.837 -7.169 2.221 1.00 0.00 C ATOM 145 OH TYR A 13 -2.432 -8.409 2.659 1.00 0.00 O ATOM 0 HA TYR A 13 -4.490 -2.195 2.658 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.590 -3.408 -0.113 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.225 -2.673 0.703 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.953 -3.964 3.231 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.257 -5.686 -0.442 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.225 -6.175 4.011 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.536 -7.900 0.338 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.620 -9.078 1.968 1.00 0.00 H new ATOM 155 N GLY A 14 -5.005 -0.347 0.903 1.00 0.00 N ATOM 156 CA GLY A 14 -5.560 0.816 0.235 1.00 0.00 C ATOM 157 C GLY A 14 -4.746 2.070 0.485 1.00 0.00 C ATOM 158 O GLY A 14 -4.941 2.757 1.488 1.00 0.00 O ATOM 0 H GLY A 14 -4.030 -0.253 1.188 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.610 0.626 -0.837 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.582 0.975 0.578 1.00 0.00 H new ATOM 162 N CYS A 15 -3.829 2.370 -0.429 1.00 0.00 N ATOM 163 CA CYS A 15 -2.981 3.549 -0.304 1.00 0.00 C ATOM 164 C CYS A 15 -3.755 4.715 0.304 1.00 0.00 C ATOM 165 O CYS A 15 -4.624 5.300 -0.342 1.00 0.00 O ATOM 166 CB CYS A 15 -2.423 3.950 -1.671 1.00 0.00 C ATOM 167 SG CYS A 15 -1.503 5.522 -1.666 1.00 0.00 S ATOM 0 H CYS A 15 -3.654 1.812 -1.265 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.153 3.300 0.360 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.766 3.158 -2.030 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.247 4.026 -2.380 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.375 5.362 -1.041 1.00 0.00 H new ATOM 172 N SER A 16 -3.434 5.046 1.551 1.00 0.00 N ATOM 173 CA SER A 16 -4.102 6.139 2.247 1.00 0.00 C ATOM 174 C SER A 16 -3.385 7.462 1.996 1.00 0.00 C ATOM 175 O SER A 16 -3.188 8.257 2.914 1.00 0.00 O ATOM 176 CB SER A 16 -4.160 5.855 3.749 1.00 0.00 C ATOM 177 OG SER A 16 -2.873 5.560 4.263 1.00 0.00 O ATOM 0 H SER A 16 -2.716 4.573 2.099 1.00 0.00 H new ATOM 0 HA SER A 16 -5.118 6.217 1.859 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.574 6.719 4.270 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.831 5.017 3.938 1.00 0.00 H new ATOM 0 HG SER A 16 -2.193 5.795 3.597 1.00 0.00 H new ATOM 183 N GLU A 17 -2.997 7.689 0.745 1.00 0.00 N ATOM 184 CA GLU A 17 -2.301 8.915 0.372 1.00 0.00 C ATOM 185 C GLU A 17 -2.945 9.555 -0.855 1.00 0.00 C ATOM 186 O GLU A 17 -3.306 10.732 -0.837 1.00 0.00 O ATOM 187 CB GLU A 17 -0.825 8.625 0.094 1.00 0.00 C ATOM 188 CG GLU A 17 0.053 8.697 1.332 1.00 0.00 C ATOM 189 CD GLU A 17 -0.371 7.715 2.407 1.00 0.00 C ATOM 190 OE1 GLU A 17 -0.925 6.653 2.053 1.00 0.00 O ATOM 191 OE2 GLU A 17 -0.151 8.009 3.600 1.00 0.00 O ATOM 0 H GLU A 17 -3.153 7.041 -0.027 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.376 9.613 1.206 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.735 7.632 -0.348 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.456 9.337 -0.645 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.087 8.498 1.051 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.022 9.709 1.737 1.00 0.00 H new ATOM 198 N CYS A 18 -3.084 8.772 -1.919 1.00 0.00 N ATOM 199 CA CYS A 18 -3.683 9.260 -3.155 1.00 0.00 C ATOM 200 C CYS A 18 -5.064 8.648 -3.369 1.00 0.00 C ATOM 201 O CYS A 18 -6.010 9.340 -3.744 1.00 0.00 O ATOM 202 CB CYS A 18 -2.779 8.935 -4.346 1.00 0.00 C ATOM 203 SG CYS A 18 -2.598 7.153 -4.679 1.00 0.00 S ATOM 0 H CYS A 18 -2.790 7.796 -1.950 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.793 10.341 -3.074 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.180 9.421 -5.236 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.792 9.362 -4.167 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.201 6.548 -3.599 1.00 0.00 H new ATOM 208 N GLY A 19 -5.173 7.345 -3.128 1.00 0.00 N ATOM 209 CA GLY A 19 -6.441 6.662 -3.299 1.00 0.00 C ATOM 210 C GLY A 19 -6.339 5.476 -4.238 1.00 0.00 C ATOM 211 O GLY A 19 -7.190 5.288 -5.107 1.00 0.00 O ATOM 0 H GLY A 19 -4.405 6.750 -2.817 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.801 6.323 -2.328 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.179 7.365 -3.685 1.00 0.00 H new ATOM 215 N LYS A 20 -5.294 4.675 -4.064 1.00 0.00 N ATOM 216 CA LYS A 20 -5.082 3.501 -4.903 1.00 0.00 C ATOM 217 C LYS A 20 -5.068 2.228 -4.063 1.00 0.00 C ATOM 218 O LYS A 20 -4.346 2.135 -3.070 1.00 0.00 O ATOM 219 CB LYS A 20 -3.766 3.630 -5.673 1.00 0.00 C ATOM 220 CG LYS A 20 -3.866 4.515 -6.903 1.00 0.00 C ATOM 221 CD LYS A 20 -2.616 4.420 -7.762 1.00 0.00 C ATOM 222 CE LYS A 20 -2.587 3.127 -8.562 1.00 0.00 C ATOM 223 NZ LYS A 20 -1.202 2.757 -8.968 1.00 0.00 N ATOM 0 H LYS A 20 -4.580 4.817 -3.349 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.907 3.439 -5.613 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.003 4.033 -5.007 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.433 2.637 -5.976 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.736 4.224 -7.492 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.020 5.550 -6.596 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.575 5.271 -8.442 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.732 4.476 -7.127 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.018 2.322 -7.967 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.209 3.235 -9.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.225 1.870 -9.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.799 3.514 -9.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.614 2.628 -8.120 1.00 0.00 H new ATOM 237 N ALA A 21 -5.870 1.248 -4.468 1.00 0.00 N ATOM 238 CA ALA A 21 -5.947 -0.021 -3.754 1.00 0.00 C ATOM 239 C ALA A 21 -5.307 -1.145 -4.563 1.00 0.00 C ATOM 240 O ALA A 21 -5.371 -1.153 -5.792 1.00 0.00 O ATOM 241 CB ALA A 21 -7.395 -0.358 -3.432 1.00 0.00 C ATOM 0 H ALA A 21 -6.475 1.309 -5.287 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.393 0.081 -2.821 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.438 -1.308 -2.899 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.821 0.428 -2.808 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -7.965 -0.436 -4.358 1.00 0.00 H new ATOM 247 N PHE A 22 -4.690 -2.092 -3.864 1.00 0.00 N ATOM 248 CA PHE A 22 -4.037 -3.220 -4.517 1.00 0.00 C ATOM 249 C PHE A 22 -4.575 -4.544 -3.983 1.00 0.00 C ATOM 250 O PHE A 22 -5.365 -4.570 -3.039 1.00 0.00 O ATOM 251 CB PHE A 22 -2.523 -3.151 -4.308 1.00 0.00 C ATOM 252 CG PHE A 22 -1.914 -1.853 -4.755 1.00 0.00 C ATOM 253 CD1 PHE A 22 -1.990 -0.725 -3.954 1.00 0.00 C ATOM 254 CD2 PHE A 22 -1.267 -1.760 -5.977 1.00 0.00 C ATOM 255 CE1 PHE A 22 -1.432 0.472 -4.362 1.00 0.00 C ATOM 256 CE2 PHE A 22 -0.706 -0.566 -6.390 1.00 0.00 C ATOM 257 CZ PHE A 22 -0.789 0.551 -5.582 1.00 0.00 C ATOM 0 H PHE A 22 -4.629 -2.101 -2.846 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.253 -3.164 -5.584 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.303 -3.301 -3.251 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.052 -3.970 -4.851 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.491 -0.782 -2.999 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.200 -2.630 -6.614 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.499 1.344 -3.728 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.203 -0.507 -7.344 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.352 1.485 -5.904 1.00 0.00 H new ATOM 267 N SER A 23 -4.142 -5.642 -4.595 1.00 0.00 N ATOM 268 CA SER A 23 -4.584 -6.970 -4.184 1.00 0.00 C ATOM 269 C SER A 23 -3.736 -7.491 -3.028 1.00 0.00 C ATOM 270 O SER A 23 -4.261 -8.020 -2.048 1.00 0.00 O ATOM 271 CB SER A 23 -4.511 -7.942 -5.364 1.00 0.00 C ATOM 272 OG SER A 23 -4.847 -9.258 -4.961 1.00 0.00 O ATOM 0 H SER A 23 -3.486 -5.638 -5.376 1.00 0.00 H new ATOM 0 HA SER A 23 -5.618 -6.894 -3.848 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.190 -7.615 -6.151 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.506 -7.933 -5.785 1.00 0.00 H new ATOM 0 HG SER A 23 -4.795 -9.860 -5.733 1.00 0.00 H new ATOM 278 N SER A 24 -2.421 -7.337 -3.150 1.00 0.00 N ATOM 279 CA SER A 24 -1.499 -7.795 -2.117 1.00 0.00 C ATOM 280 C SER A 24 -0.815 -6.613 -1.437 1.00 0.00 C ATOM 281 O SER A 24 -0.554 -5.587 -2.064 1.00 0.00 O ATOM 282 CB SER A 24 -0.448 -8.729 -2.720 1.00 0.00 C ATOM 283 OG SER A 24 -1.000 -10.004 -3.002 1.00 0.00 O ATOM 0 H SER A 24 -1.971 -6.899 -3.953 1.00 0.00 H new ATOM 0 HA SER A 24 -2.073 -8.341 -1.368 1.00 0.00 H new ATOM 0 HB2 SER A 24 -0.050 -8.291 -3.635 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.388 -8.836 -2.028 1.00 0.00 H new ATOM 0 HG SER A 24 -0.309 -10.582 -3.388 1.00 0.00 H new ATOM 289 N LYS A 25 -0.528 -6.766 -0.149 1.00 0.00 N ATOM 290 CA LYS A 25 0.127 -5.713 0.620 1.00 0.00 C ATOM 291 C LYS A 25 1.369 -5.203 -0.105 1.00 0.00 C ATOM 292 O LYS A 25 1.580 -3.996 -0.218 1.00 0.00 O ATOM 293 CB LYS A 25 0.510 -6.230 2.008 1.00 0.00 C ATOM 294 CG LYS A 25 1.331 -5.243 2.819 1.00 0.00 C ATOM 295 CD LYS A 25 2.170 -5.948 3.872 1.00 0.00 C ATOM 296 CE LYS A 25 1.376 -6.192 5.146 1.00 0.00 C ATOM 297 NZ LYS A 25 1.215 -4.948 5.948 1.00 0.00 N ATOM 0 H LYS A 25 -0.738 -7.609 0.385 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.575 -4.886 0.728 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.398 -6.474 2.559 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.075 -7.156 1.899 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.982 -4.676 2.153 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.667 -4.526 3.302 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.527 -6.899 3.477 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.050 -5.347 4.100 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.393 -6.589 4.891 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.879 -6.949 5.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.805 -5.183 6.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.144 -4.500 6.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.584 -4.291 5.446 1.00 0.00 H new ATOM 311 N SER A 26 2.185 -6.130 -0.595 1.00 0.00 N ATOM 312 CA SER A 26 3.407 -5.774 -1.307 1.00 0.00 C ATOM 313 C SER A 26 3.114 -4.773 -2.421 1.00 0.00 C ATOM 314 O SER A 26 3.802 -3.761 -2.558 1.00 0.00 O ATOM 315 CB SER A 26 4.067 -7.025 -1.890 1.00 0.00 C ATOM 316 OG SER A 26 3.102 -7.889 -2.464 1.00 0.00 O ATOM 0 H SER A 26 2.022 -7.134 -0.512 1.00 0.00 H new ATOM 0 HA SER A 26 4.091 -5.310 -0.596 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.797 -6.736 -2.646 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.611 -7.552 -1.106 1.00 0.00 H new ATOM 0 HG SER A 26 3.549 -8.680 -2.831 1.00 0.00 H new ATOM 322 N TYR A 27 2.089 -5.064 -3.214 1.00 0.00 N ATOM 323 CA TYR A 27 1.706 -4.192 -4.318 1.00 0.00 C ATOM 324 C TYR A 27 1.486 -2.762 -3.832 1.00 0.00 C ATOM 325 O TYR A 27 1.787 -1.801 -4.541 1.00 0.00 O ATOM 326 CB TYR A 27 0.435 -4.715 -4.990 1.00 0.00 C ATOM 327 CG TYR A 27 0.702 -5.685 -6.118 1.00 0.00 C ATOM 328 CD1 TYR A 27 1.587 -5.366 -7.141 1.00 0.00 C ATOM 329 CD2 TYR A 27 0.071 -6.923 -6.160 1.00 0.00 C ATOM 330 CE1 TYR A 27 1.833 -6.250 -8.174 1.00 0.00 C ATOM 331 CE2 TYR A 27 0.313 -7.813 -7.189 1.00 0.00 C ATOM 332 CZ TYR A 27 1.194 -7.472 -8.193 1.00 0.00 C ATOM 333 OH TYR A 27 1.438 -8.355 -9.220 1.00 0.00 O ATOM 0 H TYR A 27 1.509 -5.897 -3.113 1.00 0.00 H new ATOM 0 HA TYR A 27 2.519 -4.189 -5.044 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.187 -5.205 -4.241 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.136 -3.870 -5.376 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.091 -4.411 -7.128 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.620 -7.194 -5.375 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.522 -5.985 -8.962 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.186 -8.771 -7.207 1.00 0.00 H new ATOM 0 HH TYR A 27 0.910 -9.169 -9.084 1.00 0.00 H new ATOM 343 N LEU A 28 0.961 -2.631 -2.619 1.00 0.00 N ATOM 344 CA LEU A 28 0.701 -1.319 -2.036 1.00 0.00 C ATOM 345 C LEU A 28 2.002 -0.641 -1.619 1.00 0.00 C ATOM 346 O LEU A 28 2.226 0.532 -1.919 1.00 0.00 O ATOM 347 CB LEU A 28 -0.229 -1.451 -0.829 1.00 0.00 C ATOM 348 CG LEU A 28 -0.330 -0.224 0.078 1.00 0.00 C ATOM 349 CD1 LEU A 28 -0.983 0.934 -0.661 1.00 0.00 C ATOM 350 CD2 LEU A 28 -1.106 -0.557 1.343 1.00 0.00 C ATOM 0 H LEU A 28 0.707 -3.417 -2.020 1.00 0.00 H new ATOM 0 HA LEU A 28 0.218 -0.701 -2.793 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.228 -1.694 -1.190 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.107 -2.296 -0.228 1.00 0.00 H new ATOM 0 HG LEU A 28 0.678 0.076 0.363 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.046 1.798 0.000 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.386 1.190 -1.536 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.985 0.645 -0.977 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.167 0.328 1.976 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.111 -0.884 1.078 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.596 -1.355 1.883 1.00 0.00 H new ATOM 362 N ILE A 29 2.857 -1.388 -0.928 1.00 0.00 N ATOM 363 CA ILE A 29 4.137 -0.859 -0.473 1.00 0.00 C ATOM 364 C ILE A 29 4.936 -0.277 -1.635 1.00 0.00 C ATOM 365 O ILE A 29 5.354 0.880 -1.595 1.00 0.00 O ATOM 366 CB ILE A 29 4.980 -1.946 0.221 1.00 0.00 C ATOM 367 CG1 ILE A 29 4.224 -2.519 1.422 1.00 0.00 C ATOM 368 CG2 ILE A 29 6.322 -1.377 0.656 1.00 0.00 C ATOM 369 CD1 ILE A 29 4.825 -3.798 1.959 1.00 0.00 C ATOM 0 H ILE A 29 2.687 -2.360 -0.671 1.00 0.00 H new ATOM 0 HA ILE A 29 3.915 -0.069 0.244 1.00 0.00 H new ATOM 0 HB ILE A 29 5.162 -2.753 -0.489 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.204 -1.774 2.218 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.189 -2.706 1.134 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.906 -2.156 1.145 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.863 -1.012 -0.217 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.160 -0.554 1.353 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.238 -4.147 2.809 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.820 -4.558 1.178 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.851 -3.612 2.278 1.00 0.00 H new ATOM 381 N ILE A 30 5.141 -1.086 -2.668 1.00 0.00 N ATOM 382 CA ILE A 30 5.887 -0.651 -3.842 1.00 0.00 C ATOM 383 C ILE A 30 5.407 0.715 -4.323 1.00 0.00 C ATOM 384 O ILE A 30 6.207 1.557 -4.732 1.00 0.00 O ATOM 385 CB ILE A 30 5.761 -1.662 -4.997 1.00 0.00 C ATOM 386 CG1 ILE A 30 6.257 -3.040 -4.554 1.00 0.00 C ATOM 387 CG2 ILE A 30 6.538 -1.179 -6.212 1.00 0.00 C ATOM 388 CD1 ILE A 30 5.801 -4.166 -5.455 1.00 0.00 C ATOM 0 H ILE A 30 4.801 -2.046 -2.716 1.00 0.00 H new ATOM 0 HA ILE A 30 6.933 -0.582 -3.543 1.00 0.00 H new ATOM 0 HB ILE A 30 4.710 -1.746 -5.273 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.346 -3.031 -4.520 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.908 -3.234 -3.540 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.439 -1.905 -7.019 1.00 0.00 H new ATOM 0 HG22 ILE A 30 6.142 -0.217 -6.538 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.590 -1.069 -5.951 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.190 -5.113 -5.080 1.00 0.00 H new ATOM 0 HD12 ILE A 30 4.712 -4.202 -5.470 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.172 -3.996 -6.466 1.00 0.00 H new ATOM 400 N HIS A 31 4.096 0.928 -4.269 1.00 0.00 N ATOM 401 CA HIS A 31 3.509 2.192 -4.697 1.00 0.00 C ATOM 402 C HIS A 31 3.858 3.311 -3.720 1.00 0.00 C ATOM 403 O HIS A 31 4.286 4.391 -4.126 1.00 0.00 O ATOM 404 CB HIS A 31 1.990 2.059 -4.817 1.00 0.00 C ATOM 405 CG HIS A 31 1.289 3.367 -5.019 1.00 0.00 C ATOM 406 ND1 HIS A 31 1.150 3.963 -6.255 1.00 0.00 N ATOM 407 CD2 HIS A 31 0.683 4.193 -4.135 1.00 0.00 C ATOM 408 CE1 HIS A 31 0.491 5.100 -6.122 1.00 0.00 C ATOM 409 NE2 HIS A 31 0.195 5.263 -4.845 1.00 0.00 N ATOM 0 H HIS A 31 3.420 0.242 -3.933 1.00 0.00 H new ATOM 0 HA HIS A 31 3.922 2.444 -5.674 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.756 1.398 -5.652 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.603 1.584 -3.916 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.599 4.040 -3.069 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.237 5.781 -6.921 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.313 6.054 -4.450 1.00 0.00 H new ATOM 417 N MET A 32 3.670 3.045 -2.432 1.00 0.00 N ATOM 418 CA MET A 32 3.966 4.029 -1.397 1.00 0.00 C ATOM 419 C MET A 32 5.373 4.592 -1.569 1.00 0.00 C ATOM 420 O MET A 32 5.653 5.723 -1.170 1.00 0.00 O ATOM 421 CB MET A 32 3.821 3.402 -0.010 1.00 0.00 C ATOM 422 CG MET A 32 2.402 2.963 0.314 1.00 0.00 C ATOM 423 SD MET A 32 1.196 4.283 0.078 1.00 0.00 S ATOM 424 CE MET A 32 1.276 5.103 1.668 1.00 0.00 C ATOM 0 H MET A 32 3.314 2.156 -2.080 1.00 0.00 H new ATOM 0 HA MET A 32 3.252 4.847 -1.494 1.00 0.00 H new ATOM 0 HB2 MET A 32 4.484 2.540 0.061 1.00 0.00 H new ATOM 0 HB3 MET A 32 4.151 4.120 0.741 1.00 0.00 H new ATOM 0 HG2 MET A 32 2.135 2.115 -0.317 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.359 2.618 1.347 1.00 0.00 H new ATOM 0 HE1 MET A 32 0.352 4.922 2.217 1.00 0.00 H new ATOM 0 HE2 MET A 32 2.119 4.712 2.237 1.00 0.00 H new ATOM 0 HE3 MET A 32 1.406 6.175 1.518 1.00 0.00 H new ATOM 434 N ARG A 33 6.256 3.796 -2.164 1.00 0.00 N ATOM 435 CA ARG A 33 7.634 4.215 -2.387 1.00 0.00 C ATOM 436 C ARG A 33 7.691 5.659 -2.878 1.00 0.00 C ATOM 437 O ARG A 33 8.567 6.428 -2.480 1.00 0.00 O ATOM 438 CB ARG A 33 8.313 3.293 -3.401 1.00 0.00 C ATOM 439 CG ARG A 33 8.476 1.864 -2.911 1.00 0.00 C ATOM 440 CD ARG A 33 9.526 1.767 -1.815 1.00 0.00 C ATOM 441 NE ARG A 33 10.883 1.855 -2.348 1.00 0.00 N ATOM 442 CZ ARG A 33 11.527 0.827 -2.890 1.00 0.00 C ATOM 443 NH1 ARG A 33 10.941 -0.359 -2.971 1.00 0.00 N ATOM 444 NH2 ARG A 33 12.761 0.985 -3.353 1.00 0.00 N ATOM 0 H ARG A 33 6.041 2.857 -2.500 1.00 0.00 H new ATOM 0 HA ARG A 33 8.164 4.151 -1.437 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.730 3.288 -4.322 1.00 0.00 H new ATOM 0 HB3 ARG A 33 9.295 3.698 -3.647 1.00 0.00 H new ATOM 0 HG2 ARG A 33 7.521 1.496 -2.535 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.759 1.222 -3.745 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.369 2.566 -1.090 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.407 0.824 -1.281 1.00 0.00 H new ATOM 0 HE ARG A 33 11.362 2.754 -2.302 1.00 0.00 H new ATOM 0 HH11 ARG A 33 9.993 -0.485 -2.617 1.00 0.00 H new ATOM 0 HH12 ARG A 33 11.438 -1.146 -3.388 1.00 0.00 H new ATOM 0 HH21 ARG A 33 13.216 1.896 -3.293 1.00 0.00 H new ATOM 0 HH22 ARG A 33 13.255 0.195 -3.769 1.00 0.00 H new ATOM 458 N THR A 34 6.752 6.021 -3.746 1.00 0.00 N ATOM 459 CA THR A 34 6.696 7.371 -4.292 1.00 0.00 C ATOM 460 C THR A 34 6.258 8.375 -3.233 1.00 0.00 C ATOM 461 O THR A 34 6.909 9.401 -3.028 1.00 0.00 O ATOM 462 CB THR A 34 5.731 7.452 -5.490 1.00 0.00 C ATOM 463 OG1 THR A 34 4.419 7.037 -5.092 1.00 0.00 O ATOM 464 CG2 THR A 34 6.218 6.580 -6.638 1.00 0.00 C ATOM 0 H THR A 34 6.020 5.398 -4.086 1.00 0.00 H new ATOM 0 HA THR A 34 7.703 7.618 -4.628 1.00 0.00 H new ATOM 0 HB THR A 34 5.696 8.487 -5.830 1.00 0.00 H new ATOM 0 HG1 THR A 34 4.433 6.085 -4.862 1.00 0.00 H new ATOM 0 HG21 THR A 34 5.520 6.654 -7.472 1.00 0.00 H new ATOM 0 HG22 THR A 34 7.204 6.917 -6.958 1.00 0.00 H new ATOM 0 HG23 THR A 34 6.279 5.543 -6.307 1.00 0.00 H new ATOM 472 N HIS A 35 5.151 8.075 -2.560 1.00 0.00 N ATOM 473 CA HIS A 35 4.627 8.952 -1.519 1.00 0.00 C ATOM 474 C HIS A 35 5.659 9.163 -0.416 1.00 0.00 C ATOM 475 O HIS A 35 6.023 10.296 -0.100 1.00 0.00 O ATOM 476 CB HIS A 35 3.344 8.368 -0.929 1.00 0.00 C ATOM 477 CG HIS A 35 2.167 8.453 -1.852 1.00 0.00 C ATOM 478 ND1 HIS A 35 1.824 9.603 -2.531 1.00 0.00 N ATOM 479 CD2 HIS A 35 1.252 7.521 -2.208 1.00 0.00 C ATOM 480 CE1 HIS A 35 0.749 9.376 -3.263 1.00 0.00 C ATOM 481 NE2 HIS A 35 0.382 8.120 -3.086 1.00 0.00 N ATOM 0 H HIS A 35 4.600 7.231 -2.717 1.00 0.00 H new ATOM 0 HA HIS A 35 4.403 9.918 -1.971 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.516 7.324 -0.668 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.108 8.893 -0.003 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.213 6.497 -1.866 1.00 0.00 H new ATOM 0 HE1 HIS A 35 0.254 10.095 -3.899 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -0.418 7.668 -3.529 1.00 0.00 H new