USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=9 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 153:sc= -1.34 USER MOD Set 1.2: A 18 CYS SG : rot -45:sc= -0.0884 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.42 K(o=-4.8,f=-7) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -42:sc= 0.0132 USER MOD Single : A 20 LYS NZ :NH3+ 145:sc= 0.158 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -121:sc= -0.148 (180deg=-2) USER MOD Single : A 26 SER OG : rot 180:sc=-0.00521 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.724 USER MOD Single : A 30 MET CE :methyl 137:sc= -0.241 (180deg=-1.48) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 13 -5.056 -6.307 -1.460 1.00 0.00 N ATOM 144 CA TYR A 13 -3.899 -5.864 -2.229 1.00 0.00 C ATOM 145 C TYR A 13 -2.716 -5.570 -1.311 1.00 0.00 C ATOM 146 O TYR A 13 -2.810 -4.742 -0.406 1.00 0.00 O ATOM 147 CB TYR A 13 -4.248 -4.618 -3.044 1.00 0.00 C ATOM 148 CG TYR A 13 -5.296 -4.864 -4.106 1.00 0.00 C ATOM 149 CD1 TYR A 13 -6.594 -5.216 -3.761 1.00 0.00 C ATOM 150 CD2 TYR A 13 -4.986 -4.742 -5.456 1.00 0.00 C ATOM 151 CE1 TYR A 13 -7.554 -5.443 -4.729 1.00 0.00 C ATOM 152 CE2 TYR A 13 -5.940 -4.965 -6.430 1.00 0.00 C ATOM 153 CZ TYR A 13 -7.222 -5.315 -6.061 1.00 0.00 C ATOM 154 OH TYR A 13 -8.176 -5.538 -7.028 1.00 0.00 O ATOM 0 HA TYR A 13 -3.618 -6.668 -2.910 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.603 -3.840 -2.368 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.343 -4.239 -3.519 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.858 -5.314 -2.718 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.983 -4.468 -5.748 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.558 -5.719 -4.444 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.683 -4.866 -7.474 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.780 -5.405 -7.915 1.00 0.00 H new ATOM 164 N GLU A 14 -1.602 -6.255 -1.554 1.00 0.00 N ATOM 165 CA GLU A 14 -0.400 -6.067 -0.750 1.00 0.00 C ATOM 166 C GLU A 14 0.519 -5.025 -1.380 1.00 0.00 C ATOM 167 O GLU A 14 0.413 -4.726 -2.570 1.00 0.00 O ATOM 168 CB GLU A 14 0.346 -7.393 -0.591 1.00 0.00 C ATOM 169 CG GLU A 14 1.117 -7.506 0.713 1.00 0.00 C ATOM 170 CD GLU A 14 1.265 -8.940 1.182 1.00 0.00 C ATOM 171 OE1 GLU A 14 1.582 -9.809 0.343 1.00 0.00 O ATOM 172 OE2 GLU A 14 1.064 -9.194 2.388 1.00 0.00 O ATOM 0 H GLU A 14 -1.507 -6.944 -2.300 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.704 -5.709 0.234 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.370 -8.212 -0.652 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.039 -7.513 -1.424 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.106 -7.066 0.585 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.608 -6.927 1.483 1.00 0.00 H new ATOM 179 N CYS A 15 1.422 -4.477 -0.574 1.00 0.00 N ATOM 180 CA CYS A 15 2.360 -3.468 -1.051 1.00 0.00 C ATOM 181 C CYS A 15 3.723 -4.088 -1.345 1.00 0.00 C ATOM 182 O CYS A 15 4.418 -4.544 -0.436 1.00 0.00 O ATOM 183 CB CYS A 15 2.509 -2.350 -0.017 1.00 0.00 C ATOM 184 SG CYS A 15 3.728 -1.075 -0.470 1.00 0.00 S ATOM 0 H CYS A 15 1.524 -4.715 0.413 1.00 0.00 H new ATOM 0 HA CYS A 15 1.964 -3.048 -1.976 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.539 -1.874 0.130 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.797 -2.789 0.938 1.00 0.00 H new ATOM 0 HG CYS A 15 3.402 0.054 0.086 1.00 0.00 H new ATOM 189 N SER A 16 4.099 -4.101 -2.619 1.00 0.00 N ATOM 190 CA SER A 16 5.377 -4.668 -3.034 1.00 0.00 C ATOM 191 C SER A 16 6.538 -3.936 -2.368 1.00 0.00 C ATOM 192 O SER A 16 7.661 -4.437 -2.329 1.00 0.00 O ATOM 193 CB SER A 16 5.520 -4.598 -4.556 1.00 0.00 C ATOM 194 OG SER A 16 6.627 -5.365 -4.999 1.00 0.00 O ATOM 0 H SER A 16 3.537 -3.725 -3.383 1.00 0.00 H new ATOM 0 HA SER A 16 5.402 -5.712 -2.722 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.608 -4.964 -5.028 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.645 -3.560 -4.866 1.00 0.00 H new ATOM 0 HG SER A 16 7.385 -5.226 -4.393 1.00 0.00 H new ATOM 200 N GLU A 17 6.257 -2.746 -1.847 1.00 0.00 N ATOM 201 CA GLU A 17 7.278 -1.943 -1.183 1.00 0.00 C ATOM 202 C GLU A 17 7.622 -2.523 0.186 1.00 0.00 C ATOM 203 O GLU A 17 8.790 -2.751 0.501 1.00 0.00 O ATOM 204 CB GLU A 17 6.803 -0.497 -1.031 1.00 0.00 C ATOM 205 CG GLU A 17 7.933 0.519 -1.035 1.00 0.00 C ATOM 206 CD GLU A 17 8.882 0.333 -2.203 1.00 0.00 C ATOM 207 OE1 GLU A 17 8.395 0.111 -3.332 1.00 0.00 O ATOM 208 OE2 GLU A 17 10.109 0.408 -1.989 1.00 0.00 O ATOM 0 H GLU A 17 5.332 -2.317 -1.872 1.00 0.00 H new ATOM 0 HA GLU A 17 8.175 -1.960 -1.802 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.113 -0.263 -1.842 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.245 -0.403 -0.100 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.513 1.524 -1.070 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.491 0.439 -0.102 1.00 0.00 H new ATOM 215 N CYS A 18 6.596 -2.760 0.996 1.00 0.00 N ATOM 216 CA CYS A 18 6.787 -3.312 2.332 1.00 0.00 C ATOM 217 C CYS A 18 6.079 -4.657 2.470 1.00 0.00 C ATOM 218 O CYS A 18 6.656 -5.626 2.963 1.00 0.00 O ATOM 219 CB CYS A 18 6.264 -2.337 3.389 1.00 0.00 C ATOM 220 SG CYS A 18 4.519 -1.865 3.167 1.00 0.00 S ATOM 0 H CYS A 18 5.623 -2.578 0.750 1.00 0.00 H new ATOM 0 HA CYS A 18 7.855 -3.465 2.486 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.385 -2.787 4.374 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.878 -1.436 3.372 1.00 0.00 H new ATOM 0 HG CYS A 18 4.301 -1.583 1.917 1.00 0.00 H new ATOM 225 N GLY A 19 4.825 -4.708 2.032 1.00 0.00 N ATOM 226 CA GLY A 19 4.060 -5.938 2.115 1.00 0.00 C ATOM 227 C GLY A 19 2.748 -5.756 2.854 1.00 0.00 C ATOM 228 O GLY A 19 2.097 -6.731 3.229 1.00 0.00 O ATOM 0 H GLY A 19 4.325 -3.919 1.621 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.859 -6.306 1.109 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.655 -6.699 2.620 1.00 0.00 H new ATOM 232 N LYS A 20 2.360 -4.503 3.066 1.00 0.00 N ATOM 233 CA LYS A 20 1.118 -4.194 3.765 1.00 0.00 C ATOM 234 C LYS A 20 -0.092 -4.598 2.929 1.00 0.00 C ATOM 235 O LYS A 20 -0.222 -4.194 1.774 1.00 0.00 O ATOM 236 CB LYS A 20 1.051 -2.701 4.092 1.00 0.00 C ATOM 237 CG LYS A 20 0.158 -2.378 5.278 1.00 0.00 C ATOM 238 CD LYS A 20 0.625 -1.126 6.002 1.00 0.00 C ATOM 239 CE LYS A 20 -0.105 -0.942 7.324 1.00 0.00 C ATOM 240 NZ LYS A 20 -1.349 -0.138 7.163 1.00 0.00 N ATOM 0 H LYS A 20 2.888 -3.684 2.764 1.00 0.00 H new ATOM 0 HA LYS A 20 1.101 -4.764 4.694 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.058 -2.337 4.296 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.688 -2.162 3.217 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.868 -2.240 4.936 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.153 -3.220 5.971 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.698 -1.188 6.183 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.458 -0.255 5.369 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.355 -1.918 7.740 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.555 -0.450 8.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.077 -0.491 7.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.147 0.860 7.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.692 -0.221 6.185 1.00 0.00 H new ATOM 254 N ALA A 21 -0.975 -5.395 3.521 1.00 0.00 N ATOM 255 CA ALA A 21 -2.176 -5.850 2.831 1.00 0.00 C ATOM 256 C ALA A 21 -3.350 -4.914 3.099 1.00 0.00 C ATOM 257 O ALA A 21 -3.633 -4.570 4.247 1.00 0.00 O ATOM 258 CB ALA A 21 -2.522 -7.269 3.255 1.00 0.00 C ATOM 0 H ALA A 21 -0.881 -5.739 4.477 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.976 -5.842 1.760 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.421 -7.596 2.732 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.695 -7.935 3.007 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.698 -7.295 4.330 1.00 0.00 H new ATOM 264 N PHE A 22 -4.031 -4.506 2.034 1.00 0.00 N ATOM 265 CA PHE A 22 -5.174 -3.609 2.154 1.00 0.00 C ATOM 266 C PHE A 22 -6.411 -4.212 1.495 1.00 0.00 C ATOM 267 O PHE A 22 -6.306 -4.978 0.538 1.00 0.00 O ATOM 268 CB PHE A 22 -4.855 -2.253 1.521 1.00 0.00 C ATOM 269 CG PHE A 22 -3.695 -1.549 2.164 1.00 0.00 C ATOM 270 CD1 PHE A 22 -3.877 -0.785 3.305 1.00 0.00 C ATOM 271 CD2 PHE A 22 -2.421 -1.651 1.628 1.00 0.00 C ATOM 272 CE1 PHE A 22 -2.812 -0.136 3.900 1.00 0.00 C ATOM 273 CE2 PHE A 22 -1.352 -1.005 2.219 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.548 -0.245 3.355 1.00 0.00 C ATOM 0 H PHE A 22 -3.811 -4.783 1.077 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.382 -3.467 3.215 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.641 -2.397 0.462 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.737 -1.615 1.584 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.864 -0.695 3.735 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.262 -2.242 0.738 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.968 0.456 4.790 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.364 -1.094 1.793 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.714 0.263 3.816 1.00 0.00 H new ATOM 284 N ALA A 23 -7.582 -3.861 2.016 1.00 0.00 N ATOM 285 CA ALA A 23 -8.840 -4.366 1.478 1.00 0.00 C ATOM 286 C ALA A 23 -9.185 -3.684 0.158 1.00 0.00 C ATOM 287 O ALA A 23 -9.533 -4.346 -0.820 1.00 0.00 O ATOM 288 CB ALA A 23 -9.962 -4.168 2.486 1.00 0.00 C ATOM 0 H ALA A 23 -7.686 -3.229 2.810 1.00 0.00 H new ATOM 0 HA ALA A 23 -8.723 -5.433 1.286 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.895 -4.549 2.071 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.726 -4.707 3.404 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.070 -3.106 2.706 1.00 0.00 H new ATOM 294 N ARG A 24 -9.087 -2.359 0.138 1.00 0.00 N ATOM 295 CA ARG A 24 -9.391 -1.589 -1.062 1.00 0.00 C ATOM 296 C ARG A 24 -8.113 -1.222 -1.811 1.00 0.00 C ATOM 297 O ARG A 24 -7.083 -0.938 -1.200 1.00 0.00 O ATOM 298 CB ARG A 24 -10.164 -0.320 -0.696 1.00 0.00 C ATOM 299 CG ARG A 24 -11.371 -0.576 0.190 1.00 0.00 C ATOM 300 CD ARG A 24 -11.659 0.612 1.096 1.00 0.00 C ATOM 301 NE ARG A 24 -13.023 0.586 1.616 1.00 0.00 N ATOM 302 CZ ARG A 24 -13.403 1.227 2.716 1.00 0.00 C ATOM 303 NH1 ARG A 24 -12.526 1.941 3.407 1.00 0.00 N ATOM 304 NH2 ARG A 24 -14.663 1.155 3.125 1.00 0.00 N ATOM 0 H ARG A 24 -8.800 -1.796 0.939 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.008 -2.207 -1.714 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.491 0.371 -0.188 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.494 0.171 -1.612 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -12.243 -0.781 -0.431 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.196 -1.464 0.797 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.954 0.613 1.927 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.500 1.537 0.542 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.723 0.046 1.107 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.557 1.999 3.095 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.820 2.432 4.251 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.341 0.607 2.595 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.954 1.647 3.970 1.00 0.00 H new ATOM 318 N LYS A 25 -8.188 -1.229 -3.137 1.00 0.00 N ATOM 319 CA LYS A 25 -7.039 -0.897 -3.971 1.00 0.00 C ATOM 320 C LYS A 25 -6.608 0.550 -3.751 1.00 0.00 C ATOM 321 O LYS A 25 -5.446 0.823 -3.450 1.00 0.00 O ATOM 322 CB LYS A 25 -7.372 -1.123 -5.447 1.00 0.00 C ATOM 323 CG LYS A 25 -6.313 -0.591 -6.398 1.00 0.00 C ATOM 324 CD LYS A 25 -5.228 -1.623 -6.657 1.00 0.00 C ATOM 325 CE LYS A 25 -4.106 -1.521 -5.635 1.00 0.00 C ATOM 326 NZ LYS A 25 -3.050 -0.564 -6.064 1.00 0.00 N ATOM 0 H LYS A 25 -9.034 -1.461 -3.658 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.214 -1.551 -3.687 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.502 -2.191 -5.622 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.325 -0.645 -5.673 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.779 -0.307 -7.341 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.866 0.311 -5.979 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.661 -2.623 -6.625 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.823 -1.483 -7.659 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.516 -1.203 -4.676 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.664 -2.505 -5.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.138 -1.059 -6.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.295 -0.171 -6.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.978 0.208 -5.371 1.00 0.00 H new ATOM 340 N SER A 26 -7.552 1.473 -3.903 1.00 0.00 N ATOM 341 CA SER A 26 -7.269 2.892 -3.724 1.00 0.00 C ATOM 342 C SER A 26 -6.570 3.143 -2.391 1.00 0.00 C ATOM 343 O SER A 26 -5.618 3.920 -2.311 1.00 0.00 O ATOM 344 CB SER A 26 -8.564 3.705 -3.794 1.00 0.00 C ATOM 345 OG SER A 26 -9.459 3.329 -2.762 1.00 0.00 O ATOM 0 H SER A 26 -8.519 1.264 -4.150 1.00 0.00 H new ATOM 0 HA SER A 26 -6.605 3.209 -4.528 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.335 4.767 -3.712 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.039 3.556 -4.764 1.00 0.00 H new ATOM 0 HG SER A 26 -10.277 3.864 -2.828 1.00 0.00 H new ATOM 351 N THR A 27 -7.050 2.478 -1.344 1.00 0.00 N ATOM 352 CA THR A 27 -6.473 2.628 -0.014 1.00 0.00 C ATOM 353 C THR A 27 -4.966 2.406 -0.040 1.00 0.00 C ATOM 354 O THR A 27 -4.202 3.189 0.528 1.00 0.00 O ATOM 355 CB THR A 27 -7.108 1.645 0.988 1.00 0.00 C ATOM 356 OG1 THR A 27 -8.501 1.938 1.145 1.00 0.00 O ATOM 357 CG2 THR A 27 -6.413 1.724 2.338 1.00 0.00 C ATOM 0 H THR A 27 -7.837 1.831 -1.392 1.00 0.00 H new ATOM 0 HA THR A 27 -6.681 3.648 0.307 1.00 0.00 H new ATOM 0 HB THR A 27 -6.991 0.635 0.596 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.898 1.308 1.782 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.879 1.021 3.029 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.359 1.472 2.220 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.502 2.735 2.735 1.00 0.00 H new ATOM 365 N LEU A 28 -4.541 1.335 -0.702 1.00 0.00 N ATOM 366 CA LEU A 28 -3.123 1.010 -0.803 1.00 0.00 C ATOM 367 C LEU A 28 -2.332 2.192 -1.356 1.00 0.00 C ATOM 368 O LEU A 28 -1.304 2.579 -0.797 1.00 0.00 O ATOM 369 CB LEU A 28 -2.923 -0.215 -1.697 1.00 0.00 C ATOM 370 CG LEU A 28 -1.500 -0.448 -2.207 1.00 0.00 C ATOM 371 CD1 LEU A 28 -0.522 -0.523 -1.046 1.00 0.00 C ATOM 372 CD2 LEU A 28 -1.435 -1.717 -3.045 1.00 0.00 C ATOM 0 H LEU A 28 -5.159 0.677 -1.177 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.754 0.786 0.198 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.239 -1.099 -1.144 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.586 -0.124 -2.558 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.218 0.395 -2.838 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.485 -0.689 -1.429 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.548 0.413 -0.487 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.801 -1.346 -0.388 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.415 -1.867 -3.400 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.737 -2.570 -2.437 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.106 -1.624 -3.899 1.00 0.00 H new ATOM 384 N ILE A 29 -2.818 2.761 -2.453 1.00 0.00 N ATOM 385 CA ILE A 29 -2.157 3.901 -3.078 1.00 0.00 C ATOM 386 C ILE A 29 -1.794 4.961 -2.044 1.00 0.00 C ATOM 387 O ILE A 29 -0.655 5.424 -1.990 1.00 0.00 O ATOM 388 CB ILE A 29 -3.045 4.540 -4.162 1.00 0.00 C ATOM 389 CG1 ILE A 29 -3.070 3.662 -5.415 1.00 0.00 C ATOM 390 CG2 ILE A 29 -2.546 5.938 -4.499 1.00 0.00 C ATOM 391 CD1 ILE A 29 -4.187 2.642 -5.415 1.00 0.00 C ATOM 0 H ILE A 29 -3.666 2.452 -2.928 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.246 3.523 -3.542 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.062 4.620 -3.777 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.171 4.299 -6.294 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.115 3.144 -5.505 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.184 6.377 -5.267 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.575 6.560 -3.604 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.522 5.880 -4.868 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.144 2.055 -6.333 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.076 1.981 -4.556 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.147 3.154 -5.357 1.00 0.00 H new ATOM 403 N MET A 30 -2.769 5.338 -1.224 1.00 0.00 N ATOM 404 CA MET A 30 -2.550 6.342 -0.189 1.00 0.00 C ATOM 405 C MET A 30 -1.404 5.934 0.731 1.00 0.00 C ATOM 406 O MET A 30 -0.559 6.755 1.088 1.00 0.00 O ATOM 407 CB MET A 30 -3.827 6.548 0.629 1.00 0.00 C ATOM 408 CG MET A 30 -5.082 6.656 -0.221 1.00 0.00 C ATOM 409 SD MET A 30 -4.904 7.831 -1.577 1.00 0.00 S ATOM 410 CE MET A 30 -5.843 7.009 -2.862 1.00 0.00 C ATOM 0 H MET A 30 -3.717 4.964 -1.256 1.00 0.00 H new ATOM 0 HA MET A 30 -2.284 7.279 -0.678 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.940 5.717 1.326 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.724 7.454 1.227 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.327 5.674 -0.626 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.918 6.959 0.409 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.462 7.739 -3.383 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.159 6.542 -3.570 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.480 6.246 -2.415 1.00 0.00 H new ATOM 420 N HIS A 31 -1.381 4.660 1.111 1.00 0.00 N ATOM 421 CA HIS A 31 -0.337 4.144 1.989 1.00 0.00 C ATOM 422 C HIS A 31 1.037 4.278 1.338 1.00 0.00 C ATOM 423 O HIS A 31 1.951 4.866 1.914 1.00 0.00 O ATOM 424 CB HIS A 31 -0.610 2.679 2.334 1.00 0.00 C ATOM 425 CG HIS A 31 0.632 1.886 2.602 1.00 0.00 C ATOM 426 ND1 HIS A 31 1.122 1.660 3.871 1.00 0.00 N ATOM 427 CD2 HIS A 31 1.484 1.262 1.755 1.00 0.00 C ATOM 428 CE1 HIS A 31 2.222 0.933 3.794 1.00 0.00 C ATOM 429 NE2 HIS A 31 2.463 0.678 2.521 1.00 0.00 N ATOM 0 H HIS A 31 -2.073 3.967 0.825 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.344 4.733 2.906 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.256 2.635 3.211 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.156 2.216 1.512 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.408 1.229 0.678 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.822 0.603 4.629 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.249 0.135 2.164 1.00 0.00 H new ATOM 437 N GLN A 32 1.172 3.728 0.136 1.00 0.00 N ATOM 438 CA GLN A 32 2.435 3.786 -0.592 1.00 0.00 C ATOM 439 C GLN A 32 3.124 5.130 -0.381 1.00 0.00 C ATOM 440 O GLN A 32 4.350 5.227 -0.440 1.00 0.00 O ATOM 441 CB GLN A 32 2.199 3.550 -2.085 1.00 0.00 C ATOM 442 CG GLN A 32 1.815 2.117 -2.420 1.00 0.00 C ATOM 443 CD GLN A 32 1.734 1.870 -3.914 1.00 0.00 C ATOM 444 OE1 GLN A 32 1.763 2.807 -4.712 1.00 0.00 O ATOM 445 NE2 GLN A 32 1.631 0.603 -4.299 1.00 0.00 N ATOM 0 H GLN A 32 0.424 3.238 -0.354 1.00 0.00 H new ATOM 0 HA GLN A 32 3.084 3.001 -0.205 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.411 4.219 -2.430 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.103 3.813 -2.634 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.546 1.437 -1.982 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.852 1.887 -1.964 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.611 -0.142 -3.602 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.572 0.375 -5.291 1.00 0.00 H new ATOM 454 N ARG A 33 2.327 6.166 -0.135 1.00 0.00 N ATOM 455 CA ARG A 33 2.861 7.505 0.083 1.00 0.00 C ATOM 456 C ARG A 33 3.968 7.485 1.133 1.00 0.00 C ATOM 457 O ARG A 33 5.035 8.068 0.935 1.00 0.00 O ATOM 458 CB ARG A 33 1.746 8.456 0.522 1.00 0.00 C ATOM 459 CG ARG A 33 0.703 8.710 -0.555 1.00 0.00 C ATOM 460 CD ARG A 33 -0.485 9.484 -0.008 1.00 0.00 C ATOM 461 NE ARG A 33 -0.082 10.752 0.594 1.00 0.00 N ATOM 462 CZ ARG A 33 -0.896 11.794 0.727 1.00 0.00 C ATOM 463 NH1 ARG A 33 -2.150 11.718 0.304 1.00 0.00 N ATOM 464 NH2 ARG A 33 -0.455 12.914 1.286 1.00 0.00 N ATOM 0 H ARG A 33 1.310 6.103 -0.082 1.00 0.00 H new ATOM 0 HA ARG A 33 3.282 7.858 -0.858 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.254 8.043 1.403 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.187 9.407 0.820 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.154 9.267 -1.376 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.362 7.759 -0.964 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.195 9.674 -0.813 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.001 8.877 0.736 1.00 0.00 H new ATOM 0 HE ARG A 33 0.877 10.843 0.931 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.492 10.858 -0.125 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.773 12.519 0.407 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.509 12.975 1.614 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.080 13.714 1.388 1.00 0.00 H new