USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=8 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 26 SER OG : rot 180:sc= -1.31 USER MOD Set 1.2: A 30 MET CE :methyl -146:sc= -3.71! (180deg=-3!) USER MOD Set 2.1: A 15 CYS SG : rot 14:sc= -0.332 USER MOD Set 2.2: A 18 CYS SG : rot -56:sc= -0.62 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -0.267 K(o=-1.2,f=-3.5) USER MOD Set 2.4: A 32 GLN : amide:sc= 0 K(o=-1.2,f=-2.4) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -9:sc= 0.373! USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -108:sc= -1.51! (180deg=-3.63!) USER MOD Single : A 27 THR OG1 : rot -120:sc= -0.0141 USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 13 -5.283 -6.293 -1.324 1.00 0.00 N ATOM 144 CA TYR A 13 -4.125 -5.837 -2.084 1.00 0.00 C ATOM 145 C TYR A 13 -2.937 -5.580 -1.163 1.00 0.00 C ATOM 146 O TYR A 13 -3.048 -4.853 -0.177 1.00 0.00 O ATOM 147 CB TYR A 13 -4.468 -4.565 -2.861 1.00 0.00 C ATOM 148 CG TYR A 13 -5.592 -4.747 -3.856 1.00 0.00 C ATOM 149 CD1 TYR A 13 -6.894 -4.979 -3.428 1.00 0.00 C ATOM 150 CD2 TYR A 13 -5.353 -4.687 -5.223 1.00 0.00 C ATOM 151 CE1 TYR A 13 -7.923 -5.147 -4.334 1.00 0.00 C ATOM 152 CE2 TYR A 13 -6.377 -4.852 -6.135 1.00 0.00 C ATOM 153 CZ TYR A 13 -7.660 -5.082 -5.686 1.00 0.00 C ATOM 154 OH TYR A 13 -8.683 -5.247 -6.591 1.00 0.00 O ATOM 0 HA TYR A 13 -3.852 -6.622 -2.789 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.742 -3.781 -2.155 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.579 -4.221 -3.389 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.104 -5.029 -2.370 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.349 -4.508 -5.579 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.929 -5.328 -3.985 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.174 -4.801 -7.194 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.329 -5.171 -7.502 1.00 0.00 H new ATOM 164 N GLU A 14 -1.798 -6.182 -1.494 1.00 0.00 N ATOM 165 CA GLU A 14 -0.588 -6.018 -0.697 1.00 0.00 C ATOM 166 C GLU A 14 0.318 -4.947 -1.298 1.00 0.00 C ATOM 167 O GLU A 14 0.229 -4.638 -2.487 1.00 0.00 O ATOM 168 CB GLU A 14 0.168 -7.345 -0.599 1.00 0.00 C ATOM 169 CG GLU A 14 0.957 -7.501 0.690 1.00 0.00 C ATOM 170 CD GLU A 14 1.240 -8.952 1.028 1.00 0.00 C ATOM 171 OE1 GLU A 14 1.201 -9.795 0.108 1.00 0.00 O ATOM 172 OE2 GLU A 14 1.501 -9.244 2.214 1.00 0.00 O ATOM 0 H GLU A 14 -1.688 -6.787 -2.308 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.882 -5.701 0.303 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.544 -8.166 -0.681 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.850 -7.429 -1.445 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.900 -6.962 0.602 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.403 -7.042 1.509 1.00 0.00 H new ATOM 179 N CYS A 15 1.189 -4.384 -0.468 1.00 0.00 N ATOM 180 CA CYS A 15 2.111 -3.347 -0.914 1.00 0.00 C ATOM 181 C CYS A 15 3.441 -3.954 -1.352 1.00 0.00 C ATOM 182 O CYS A 15 4.183 -4.503 -0.538 1.00 0.00 O ATOM 183 CB CYS A 15 2.346 -2.329 0.203 1.00 0.00 C ATOM 184 SG CYS A 15 3.429 -0.942 -0.270 1.00 0.00 S ATOM 0 H CYS A 15 1.276 -4.629 0.518 1.00 0.00 H new ATOM 0 HA CYS A 15 1.663 -2.841 -1.769 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.384 -1.931 0.525 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.783 -2.841 1.060 1.00 0.00 H new ATOM 0 HG CYS A 15 3.568 -0.921 -1.562 1.00 0.00 H new ATOM 189 N SER A 16 3.735 -3.850 -2.644 1.00 0.00 N ATOM 190 CA SER A 16 4.974 -4.391 -3.192 1.00 0.00 C ATOM 191 C SER A 16 6.188 -3.733 -2.544 1.00 0.00 C ATOM 192 O SER A 16 7.315 -4.202 -2.695 1.00 0.00 O ATOM 193 CB SER A 16 5.018 -4.188 -4.708 1.00 0.00 C ATOM 194 OG SER A 16 6.311 -4.456 -5.221 1.00 0.00 O ATOM 0 H SER A 16 3.133 -3.396 -3.331 1.00 0.00 H new ATOM 0 HA SER A 16 5.002 -5.459 -2.975 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.290 -4.843 -5.187 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.733 -3.164 -4.949 1.00 0.00 H new ATOM 0 HG SER A 16 6.939 -4.576 -4.478 1.00 0.00 H new ATOM 200 N GLU A 17 5.947 -2.644 -1.821 1.00 0.00 N ATOM 201 CA GLU A 17 7.021 -1.920 -1.150 1.00 0.00 C ATOM 202 C GLU A 17 7.356 -2.565 0.192 1.00 0.00 C ATOM 203 O GLU A 17 8.492 -2.977 0.429 1.00 0.00 O ATOM 204 CB GLU A 17 6.627 -0.457 -0.940 1.00 0.00 C ATOM 205 CG GLU A 17 7.812 0.493 -0.896 1.00 0.00 C ATOM 206 CD GLU A 17 8.709 0.364 -2.112 1.00 0.00 C ATOM 207 OE1 GLU A 17 8.458 1.072 -3.110 1.00 0.00 O ATOM 208 OE2 GLU A 17 9.659 -0.444 -2.067 1.00 0.00 O ATOM 0 H GLU A 17 5.019 -2.244 -1.685 1.00 0.00 H new ATOM 0 HA GLU A 17 7.905 -1.963 -1.786 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.957 -0.151 -1.743 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.068 -0.370 -0.008 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.449 1.518 -0.824 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.396 0.298 0.004 1.00 0.00 H new ATOM 215 N CYS A 18 6.359 -2.649 1.066 1.00 0.00 N ATOM 216 CA CYS A 18 6.546 -3.242 2.385 1.00 0.00 C ATOM 217 C CYS A 18 5.920 -4.633 2.450 1.00 0.00 C ATOM 218 O CYS A 18 6.544 -5.585 2.917 1.00 0.00 O ATOM 219 CB CYS A 18 5.934 -2.345 3.462 1.00 0.00 C ATOM 220 SG CYS A 18 4.160 -2.007 3.229 1.00 0.00 S ATOM 0 H CYS A 18 5.413 -2.314 0.885 1.00 0.00 H new ATOM 0 HA CYS A 18 7.617 -3.336 2.565 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.079 -2.814 4.435 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.474 -1.398 3.481 1.00 0.00 H new ATOM 0 HG CYS A 18 3.969 -1.478 2.057 1.00 0.00 H new ATOM 225 N GLY A 19 4.682 -4.741 1.976 1.00 0.00 N ATOM 226 CA GLY A 19 3.992 -6.018 1.989 1.00 0.00 C ATOM 227 C GLY A 19 2.730 -5.986 2.827 1.00 0.00 C ATOM 228 O GLY A 19 2.223 -7.029 3.240 1.00 0.00 O ATOM 0 H GLY A 19 4.145 -3.968 1.584 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.739 -6.301 0.967 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.662 -6.786 2.376 1.00 0.00 H new ATOM 232 N LYS A 20 2.220 -4.785 3.081 1.00 0.00 N ATOM 233 CA LYS A 20 1.009 -4.620 3.876 1.00 0.00 C ATOM 234 C LYS A 20 -0.235 -4.856 3.027 1.00 0.00 C ATOM 235 O LYS A 20 -0.353 -4.328 1.922 1.00 0.00 O ATOM 236 CB LYS A 20 0.964 -3.218 4.488 1.00 0.00 C ATOM 237 CG LYS A 20 0.196 -3.151 5.797 1.00 0.00 C ATOM 238 CD LYS A 20 0.255 -1.760 6.407 1.00 0.00 C ATOM 239 CE LYS A 20 -0.987 -1.461 7.233 1.00 0.00 C ATOM 240 NZ LYS A 20 -0.839 -0.206 8.022 1.00 0.00 N ATOM 0 H LYS A 20 2.627 -3.911 2.747 1.00 0.00 H new ATOM 0 HA LYS A 20 1.026 -5.359 4.677 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.984 -2.871 4.656 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.508 -2.533 3.773 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.843 -3.430 5.625 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.608 -3.875 6.499 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.141 -1.675 7.036 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.354 -1.018 5.615 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.850 -1.376 6.573 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.183 -2.294 7.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.706 -0.037 8.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.031 -0.297 8.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.677 0.593 7.376 1.00 0.00 H new ATOM 254 N ALA A 21 -1.162 -5.651 3.551 1.00 0.00 N ATOM 255 CA ALA A 21 -2.399 -5.954 2.843 1.00 0.00 C ATOM 256 C ALA A 21 -3.504 -4.974 3.224 1.00 0.00 C ATOM 257 O ALA A 21 -3.617 -4.570 4.381 1.00 0.00 O ATOM 258 CB ALA A 21 -2.836 -7.383 3.130 1.00 0.00 C ATOM 0 H ALA A 21 -1.079 -6.097 4.464 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.211 -5.851 1.774 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.761 -7.595 2.594 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.060 -8.074 2.801 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.000 -7.505 4.201 1.00 0.00 H new ATOM 264 N PHE A 22 -4.317 -4.596 2.243 1.00 0.00 N ATOM 265 CA PHE A 22 -5.412 -3.662 2.476 1.00 0.00 C ATOM 266 C PHE A 22 -6.733 -4.235 1.969 1.00 0.00 C ATOM 267 O PHE A 22 -6.757 -5.262 1.292 1.00 0.00 O ATOM 268 CB PHE A 22 -5.126 -2.325 1.788 1.00 0.00 C ATOM 269 CG PHE A 22 -3.903 -1.630 2.315 1.00 0.00 C ATOM 270 CD1 PHE A 22 -2.647 -1.937 1.818 1.00 0.00 C ATOM 271 CD2 PHE A 22 -4.011 -0.668 3.306 1.00 0.00 C ATOM 272 CE1 PHE A 22 -1.521 -1.299 2.302 1.00 0.00 C ATOM 273 CE2 PHE A 22 -2.888 -0.026 3.794 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.641 -0.342 3.290 1.00 0.00 C ATOM 0 H PHE A 22 -4.238 -4.922 1.280 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.495 -3.499 3.551 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.005 -2.494 0.718 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.988 -1.670 1.912 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.547 -2.683 1.044 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.984 -0.417 3.702 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.547 -1.549 1.908 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.985 0.721 4.568 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.762 0.159 3.668 1.00 0.00 H new ATOM 284 N ALA A 23 -7.830 -3.563 2.304 1.00 0.00 N ATOM 285 CA ALA A 23 -9.153 -4.003 1.882 1.00 0.00 C ATOM 286 C ALA A 23 -9.470 -3.519 0.471 1.00 0.00 C ATOM 287 O ALA A 23 -9.998 -4.269 -0.349 1.00 0.00 O ATOM 288 CB ALA A 23 -10.210 -3.511 2.861 1.00 0.00 C ATOM 0 H ALA A 23 -7.828 -2.712 2.866 1.00 0.00 H new ATOM 0 HA ALA A 23 -9.160 -5.093 1.873 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -11.194 -3.847 2.533 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -10.002 -3.911 3.853 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.192 -2.422 2.898 1.00 0.00 H new ATOM 294 N ARG A 24 -9.144 -2.260 0.196 1.00 0.00 N ATOM 295 CA ARG A 24 -9.396 -1.675 -1.116 1.00 0.00 C ATOM 296 C ARG A 24 -8.090 -1.464 -1.876 1.00 0.00 C ATOM 297 O ARG A 24 -7.002 -1.637 -1.325 1.00 0.00 O ATOM 298 CB ARG A 24 -10.134 -0.343 -0.970 1.00 0.00 C ATOM 299 CG ARG A 24 -11.173 -0.341 0.139 1.00 0.00 C ATOM 300 CD ARG A 24 -10.590 0.171 1.447 1.00 0.00 C ATOM 301 NE ARG A 24 -11.305 -0.352 2.607 1.00 0.00 N ATOM 302 CZ ARG A 24 -11.326 0.250 3.791 1.00 0.00 C ATOM 303 NH1 ARG A 24 -10.675 1.391 3.970 1.00 0.00 N ATOM 304 NH2 ARG A 24 -12.000 -0.289 4.799 1.00 0.00 N ATOM 0 H ARG A 24 -8.705 -1.626 0.864 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.019 -2.368 -1.682 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.407 0.446 -0.777 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.622 -0.102 -1.914 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -12.018 0.283 -0.153 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.557 -1.351 0.281 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.539 -0.112 1.511 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.628 1.260 1.459 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.817 -1.228 2.503 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -10.156 1.809 3.197 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -10.693 1.851 4.880 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.503 -1.166 4.665 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -12.015 0.174 5.708 1.00 0.00 H new ATOM 318 N LYS A 25 -8.205 -1.091 -3.146 1.00 0.00 N ATOM 319 CA LYS A 25 -7.035 -0.856 -3.984 1.00 0.00 C ATOM 320 C LYS A 25 -6.462 0.537 -3.740 1.00 0.00 C ATOM 321 O LYS A 25 -5.255 0.698 -3.556 1.00 0.00 O ATOM 322 CB LYS A 25 -7.399 -1.017 -5.462 1.00 0.00 C ATOM 323 CG LYS A 25 -6.293 -0.591 -6.411 1.00 0.00 C ATOM 324 CD LYS A 25 -5.214 -1.655 -6.524 1.00 0.00 C ATOM 325 CE LYS A 25 -4.130 -1.464 -5.474 1.00 0.00 C ATOM 326 NZ LYS A 25 -2.856 -2.129 -5.864 1.00 0.00 N ATOM 0 H LYS A 25 -9.097 -0.945 -3.618 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.277 -1.594 -3.720 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.649 -2.060 -5.654 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.293 -0.431 -5.673 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.714 -0.393 -7.397 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.850 0.341 -6.060 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.662 -2.642 -6.411 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.769 -1.619 -7.518 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.953 -0.399 -5.325 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.473 -1.867 -4.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.707 -2.970 -5.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.905 -2.415 -6.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.064 -1.467 -5.732 1.00 0.00 H new ATOM 340 N SER A 26 -7.335 1.539 -3.738 1.00 0.00 N ATOM 341 CA SER A 26 -6.915 2.918 -3.519 1.00 0.00 C ATOM 342 C SER A 26 -6.183 3.058 -2.187 1.00 0.00 C ATOM 343 O SER A 26 -5.035 3.500 -2.139 1.00 0.00 O ATOM 344 CB SER A 26 -8.125 3.853 -3.549 1.00 0.00 C ATOM 345 OG SER A 26 -7.928 4.970 -2.700 1.00 0.00 O ATOM 0 H SER A 26 -8.337 1.422 -3.886 1.00 0.00 H new ATOM 0 HA SER A 26 -6.231 3.195 -4.321 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.299 4.194 -4.569 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.017 3.309 -3.238 1.00 0.00 H new ATOM 0 HG SER A 26 -8.715 5.553 -2.738 1.00 0.00 H new ATOM 351 N THR A 27 -6.857 2.677 -1.106 1.00 0.00 N ATOM 352 CA THR A 27 -6.274 2.760 0.227 1.00 0.00 C ATOM 353 C THR A 27 -4.782 2.446 0.195 1.00 0.00 C ATOM 354 O THR A 27 -3.977 3.142 0.815 1.00 0.00 O ATOM 355 CB THR A 27 -6.969 1.796 1.205 1.00 0.00 C ATOM 356 OG1 THR A 27 -8.298 2.253 1.483 1.00 0.00 O ATOM 357 CG2 THR A 27 -6.184 1.683 2.504 1.00 0.00 C ATOM 0 H THR A 27 -7.808 2.308 -1.128 1.00 0.00 H new ATOM 0 HA THR A 27 -6.420 3.783 0.573 1.00 0.00 H new ATOM 0 HB THR A 27 -7.014 0.812 0.739 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.392 2.421 2.444 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.695 0.996 3.179 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.183 1.307 2.293 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.111 2.665 2.972 1.00 0.00 H new ATOM 365 N LEU A 28 -4.420 1.395 -0.532 1.00 0.00 N ATOM 366 CA LEU A 28 -3.023 0.989 -0.646 1.00 0.00 C ATOM 367 C LEU A 28 -2.186 2.090 -1.289 1.00 0.00 C ATOM 368 O LEU A 28 -1.105 2.424 -0.805 1.00 0.00 O ATOM 369 CB LEU A 28 -2.911 -0.298 -1.465 1.00 0.00 C ATOM 370 CG LEU A 28 -1.513 -0.648 -1.976 1.00 0.00 C ATOM 371 CD1 LEU A 28 -0.552 -0.842 -0.814 1.00 0.00 C ATOM 372 CD2 LEU A 28 -1.560 -1.897 -2.845 1.00 0.00 C ATOM 0 H LEU A 28 -5.074 0.809 -1.051 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.640 0.808 0.358 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.271 -1.126 -0.854 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.580 -0.219 -2.322 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.152 0.181 -2.584 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.437 -1.090 -1.198 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.495 0.078 -0.232 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.909 -1.652 -0.178 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.556 -2.131 -3.200 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.942 -2.733 -2.260 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.215 -1.722 -3.698 1.00 0.00 H new ATOM 384 N ILE A 29 -2.695 2.650 -2.381 1.00 0.00 N ATOM 385 CA ILE A 29 -1.996 3.716 -3.089 1.00 0.00 C ATOM 386 C ILE A 29 -1.639 4.860 -2.146 1.00 0.00 C ATOM 387 O ILE A 29 -0.497 5.316 -2.112 1.00 0.00 O ATOM 388 CB ILE A 29 -2.841 4.268 -4.252 1.00 0.00 C ATOM 389 CG1 ILE A 29 -2.773 3.324 -5.454 1.00 0.00 C ATOM 390 CG2 ILE A 29 -2.366 5.661 -4.638 1.00 0.00 C ATOM 391 CD1 ILE A 29 -3.605 2.072 -5.287 1.00 0.00 C ATOM 0 H ILE A 29 -3.588 2.384 -2.795 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.081 3.281 -3.491 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.879 4.337 -3.926 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.108 3.857 -6.344 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.734 3.040 -5.625 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.973 6.037 -5.461 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.462 6.328 -3.782 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.322 5.617 -4.948 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.509 1.450 -6.177 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.256 1.517 -4.417 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.651 2.346 -5.147 1.00 0.00 H new ATOM 403 N MET A 30 -2.625 5.318 -1.381 1.00 0.00 N ATOM 404 CA MET A 30 -2.414 6.407 -0.435 1.00 0.00 C ATOM 405 C MET A 30 -1.300 6.065 0.549 1.00 0.00 C ATOM 406 O MET A 30 -0.492 6.921 0.910 1.00 0.00 O ATOM 407 CB MET A 30 -3.707 6.708 0.326 1.00 0.00 C ATOM 408 CG MET A 30 -4.947 6.692 -0.553 1.00 0.00 C ATOM 409 SD MET A 30 -4.692 7.529 -2.129 1.00 0.00 S ATOM 410 CE MET A 30 -5.591 6.447 -3.237 1.00 0.00 C ATOM 0 H MET A 30 -3.577 4.952 -1.398 1.00 0.00 H new ATOM 0 HA MET A 30 -2.118 7.292 -0.999 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.828 5.976 1.124 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.621 7.685 0.801 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.243 5.659 -0.738 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.770 7.169 -0.022 1.00 0.00 H new ATOM 0 HE1 MET A 30 -5.091 6.421 -4.205 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.622 5.441 -2.818 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.608 6.819 -3.363 1.00 0.00 H new ATOM 420 N HIS A 31 -1.262 4.808 0.980 1.00 0.00 N ATOM 421 CA HIS A 31 -0.246 4.352 1.922 1.00 0.00 C ATOM 422 C HIS A 31 1.141 4.391 1.286 1.00 0.00 C ATOM 423 O HIS A 31 2.086 4.920 1.870 1.00 0.00 O ATOM 424 CB HIS A 31 -0.561 2.935 2.399 1.00 0.00 C ATOM 425 CG HIS A 31 0.656 2.140 2.761 1.00 0.00 C ATOM 426 ND1 HIS A 31 1.174 2.097 4.039 1.00 0.00 N ATOM 427 CD2 HIS A 31 1.456 1.353 2.005 1.00 0.00 C ATOM 428 CE1 HIS A 31 2.242 1.319 4.052 1.00 0.00 C ATOM 429 NE2 HIS A 31 2.434 0.855 2.831 1.00 0.00 N ATOM 0 H HIS A 31 -1.923 4.087 0.692 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.253 5.025 2.779 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.220 2.990 3.266 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.108 2.410 1.616 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.346 1.154 0.949 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.854 1.100 4.915 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.187 0.228 2.547 1.00 0.00 H new ATOM 437 N GLN A 32 1.253 3.826 0.088 1.00 0.00 N ATOM 438 CA GLN A 32 2.525 3.795 -0.625 1.00 0.00 C ATOM 439 C GLN A 32 3.229 5.146 -0.542 1.00 0.00 C ATOM 440 O GLN A 32 4.447 5.232 -0.698 1.00 0.00 O ATOM 441 CB GLN A 32 2.303 3.412 -2.089 1.00 0.00 C ATOM 442 CG GLN A 32 1.769 2.001 -2.274 1.00 0.00 C ATOM 443 CD GLN A 32 1.748 1.570 -3.728 1.00 0.00 C ATOM 444 OE1 GLN A 32 1.084 2.188 -4.560 1.00 0.00 O ATOM 445 NE2 GLN A 32 2.478 0.506 -4.041 1.00 0.00 N ATOM 0 H GLN A 32 0.480 3.384 -0.409 1.00 0.00 H new ATOM 0 HA GLN A 32 3.160 3.045 -0.152 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.605 4.118 -2.539 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.245 3.509 -2.628 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.384 1.306 -1.702 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.759 1.943 -1.867 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.013 0.024 -3.319 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.504 0.170 -5.004 1.00 0.00 H new ATOM 454 N ARG A 33 2.454 6.197 -0.294 1.00 0.00 N ATOM 455 CA ARG A 33 3.003 7.543 -0.192 1.00 0.00 C ATOM 456 C ARG A 33 4.081 7.610 0.887 1.00 0.00 C ATOM 457 O ARG A 33 5.119 8.247 0.702 1.00 0.00 O ATOM 458 CB ARG A 33 1.892 8.548 0.119 1.00 0.00 C ATOM 459 CG ARG A 33 0.877 8.700 -1.002 1.00 0.00 C ATOM 460 CD ARG A 33 -0.318 9.531 -0.563 1.00 0.00 C ATOM 461 NE ARG A 33 -0.010 10.958 -0.525 1.00 0.00 N ATOM 462 CZ ARG A 33 0.553 11.561 0.516 1.00 0.00 C ATOM 463 NH1 ARG A 33 0.868 10.864 1.599 1.00 0.00 N ATOM 464 NH2 ARG A 33 0.803 12.863 0.474 1.00 0.00 N ATOM 0 H ARG A 33 1.444 6.142 -0.160 1.00 0.00 H new ATOM 0 HA ARG A 33 3.456 7.797 -1.150 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.375 8.236 1.026 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.340 9.520 0.326 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.352 9.170 -1.863 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.538 7.715 -1.323 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.150 9.358 -1.246 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.643 9.204 0.425 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.240 11.523 -1.343 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.678 9.862 1.634 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.300 11.329 2.397 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.563 13.402 -0.358 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.235 13.325 1.274 1.00 0.00 H new