USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 170 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 130:sc= -1.02 USER MOD Set 1.2: A 18 CYS SG : rot -53:sc= 0.344 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.187 K(o=-4.5,f=-7.6) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3.66 K(o=-4.5,f=-7.1!) USER MOD Set 2.1: A 14 THR OG1 : rot -85:sc= 0.33 USER MOD Set 2.2: A 21 ASN :FLIP amide:sc= 0.312 F(o=0.01,f=0.64) USER MOD Single : A 20 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0291) USER MOD Single : A 23 CYS SG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.315 X(o=-0.31,f=0) USER MOD ----------------------------------------------------------------- ATOM 149 N THR A 14 -4.691 -5.641 0.556 1.00 0.00 N ATOM 150 CA THR A 14 -3.744 -5.905 1.632 1.00 0.00 C ATOM 151 C THR A 14 -2.351 -5.399 1.275 1.00 0.00 C ATOM 152 O THR A 14 -1.878 -5.591 0.154 1.00 0.00 O ATOM 153 CB THR A 14 -3.665 -7.409 1.954 1.00 0.00 C ATOM 154 OG1 THR A 14 -4.943 -7.884 2.393 1.00 0.00 O ATOM 155 CG2 THR A 14 -2.622 -7.677 3.029 1.00 0.00 C ATOM 0 HA THR A 14 -4.107 -5.372 2.511 1.00 0.00 H new ATOM 0 HB THR A 14 -3.374 -7.938 1.047 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.038 -7.726 3.356 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.584 -8.746 3.240 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.646 -7.341 2.680 1.00 0.00 H new ATOM 0 HG23 THR A 14 -2.889 -7.137 3.937 1.00 0.00 H new ATOM 163 N CYS A 15 -1.698 -4.752 2.234 1.00 0.00 N ATOM 164 CA CYS A 15 -0.358 -4.218 2.021 1.00 0.00 C ATOM 165 C CYS A 15 0.683 -5.333 2.057 1.00 0.00 C ATOM 166 O CYS A 15 0.862 -5.997 3.078 1.00 0.00 O ATOM 167 CB CYS A 15 -0.031 -3.166 3.082 1.00 0.00 C ATOM 168 SG CYS A 15 1.480 -2.208 2.738 1.00 0.00 S ATOM 0 H CYS A 15 -2.075 -4.585 3.167 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.332 -3.751 1.036 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.872 -2.479 3.168 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.077 -3.660 4.047 1.00 0.00 H new ATOM 0 HG CYS A 15 1.223 -0.938 2.848 1.00 0.00 H new ATOM 173 N ASP A 16 1.368 -5.532 0.936 1.00 0.00 N ATOM 174 CA ASP A 16 2.392 -6.565 0.838 1.00 0.00 C ATOM 175 C ASP A 16 3.669 -6.133 1.554 1.00 0.00 C ATOM 176 O ASP A 16 4.537 -6.955 1.844 1.00 0.00 O ATOM 177 CB ASP A 16 2.695 -6.876 -0.628 1.00 0.00 C ATOM 178 CG ASP A 16 1.813 -7.978 -1.180 1.00 0.00 C ATOM 179 OD1 ASP A 16 0.575 -7.859 -1.070 1.00 0.00 O ATOM 180 OD2 ASP A 16 2.362 -8.960 -1.723 1.00 0.00 O ATOM 0 H ASP A 16 1.232 -4.991 0.082 1.00 0.00 H new ATOM 0 HA ASP A 16 2.012 -7.465 1.321 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.559 -5.973 -1.224 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.741 -7.168 -0.726 1.00 0.00 H new ATOM 185 N GLU A 17 3.775 -4.838 1.834 1.00 0.00 N ATOM 186 CA GLU A 17 4.947 -4.298 2.513 1.00 0.00 C ATOM 187 C GLU A 17 5.009 -4.782 3.959 1.00 0.00 C ATOM 188 O GLU A 17 6.081 -5.100 4.474 1.00 0.00 O ATOM 189 CB GLU A 17 4.925 -2.768 2.477 1.00 0.00 C ATOM 190 CG GLU A 17 4.819 -2.194 1.075 1.00 0.00 C ATOM 191 CD GLU A 17 6.174 -1.990 0.424 1.00 0.00 C ATOM 192 OE1 GLU A 17 7.166 -1.816 1.163 1.00 0.00 O ATOM 193 OE2 GLU A 17 6.242 -2.006 -0.823 1.00 0.00 O ATOM 0 H GLU A 17 3.064 -4.144 1.602 1.00 0.00 H new ATOM 0 HA GLU A 17 5.834 -4.654 1.990 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.084 -2.411 3.071 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.832 -2.389 2.948 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.220 -2.863 0.457 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.292 -1.241 1.116 1.00 0.00 H new ATOM 200 N CYS A 18 3.851 -4.836 4.609 1.00 0.00 N ATOM 201 CA CYS A 18 3.772 -5.281 5.995 1.00 0.00 C ATOM 202 C CYS A 18 2.726 -6.381 6.154 1.00 0.00 C ATOM 203 O CYS A 18 2.918 -7.330 6.914 1.00 0.00 O ATOM 204 CB CYS A 18 3.433 -4.104 6.911 1.00 0.00 C ATOM 205 SG CYS A 18 1.846 -3.295 6.528 1.00 0.00 S ATOM 0 H CYS A 18 2.954 -4.577 4.198 1.00 0.00 H new ATOM 0 HA CYS A 18 4.744 -5.685 6.277 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.410 -4.456 7.942 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.231 -3.364 6.844 1.00 0.00 H new ATOM 0 HG CYS A 18 1.816 -2.974 5.269 1.00 0.00 H new ATOM 210 N GLY A 19 1.618 -6.246 5.432 1.00 0.00 N ATOM 211 CA GLY A 19 0.558 -7.235 5.507 1.00 0.00 C ATOM 212 C GLY A 19 -0.736 -6.658 6.046 1.00 0.00 C ATOM 213 O GLY A 19 -1.649 -7.397 6.413 1.00 0.00 O ATOM 0 H GLY A 19 1.435 -5.469 4.796 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.382 -7.650 4.515 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.878 -8.059 6.145 1.00 0.00 H new ATOM 217 N LYS A 20 -0.815 -5.332 6.097 1.00 0.00 N ATOM 218 CA LYS A 20 -2.006 -4.655 6.596 1.00 0.00 C ATOM 219 C LYS A 20 -3.195 -4.894 5.672 1.00 0.00 C ATOM 220 O LYS A 20 -3.031 -5.336 4.535 1.00 0.00 O ATOM 221 CB LYS A 20 -1.745 -3.153 6.731 1.00 0.00 C ATOM 222 CG LYS A 20 -1.111 -2.763 8.056 1.00 0.00 C ATOM 223 CD LYS A 20 -2.157 -2.593 9.145 1.00 0.00 C ATOM 224 CE LYS A 20 -1.707 -1.591 10.198 1.00 0.00 C ATOM 225 NZ LYS A 20 -0.441 -2.012 10.859 1.00 0.00 N ATOM 0 H LYS A 20 -0.068 -4.705 5.799 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.243 -5.066 7.577 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.095 -2.831 5.918 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.687 -2.617 6.617 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.393 -3.526 8.356 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.556 -1.833 7.935 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.095 -2.260 8.701 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.352 -3.556 9.617 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.567 -0.615 9.734 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.489 -1.478 10.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.240 -1.378 11.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.538 -2.988 11.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.340 -1.965 10.174 1.00 0.00 H new ATOM 239 N ASN A 21 -4.393 -4.598 6.167 1.00 0.00 N ATOM 240 CA ASN A 21 -5.610 -4.780 5.384 1.00 0.00 C ATOM 241 C ASN A 21 -6.385 -3.471 5.271 1.00 0.00 C ATOM 242 O ASN A 21 -6.547 -2.746 6.254 1.00 0.00 O ATOM 243 CB ASN A 21 -6.493 -5.856 6.019 1.00 0.00 C ATOM 244 CG ASN A 21 -5.902 -7.246 5.878 1.00 0.00 C ATOM 245 OD1 ASN A 21 -6.399 -8.004 4.908 1.00 0.00 O flip ATOM 246 ND2 ASN A 21 -5.011 -7.633 6.634 1.00 0.00 N flip ATOM 0 H ASN A 21 -4.547 -4.231 7.106 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.324 -5.099 4.382 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.634 -5.629 7.076 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.479 -5.834 5.554 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.659 -7.016 7.366 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.624 -8.571 6.529 1.00 0.00 H new ATOM 253 N PHE A 22 -6.863 -3.175 4.068 1.00 0.00 N ATOM 254 CA PHE A 22 -7.621 -1.953 3.826 1.00 0.00 C ATOM 255 C PHE A 22 -8.757 -2.204 2.839 1.00 0.00 C ATOM 256 O PHE A 22 -8.522 -2.466 1.659 1.00 0.00 O ATOM 257 CB PHE A 22 -6.701 -0.853 3.292 1.00 0.00 C ATOM 258 CG PHE A 22 -5.452 -0.669 4.106 1.00 0.00 C ATOM 259 CD1 PHE A 22 -4.331 -1.447 3.867 1.00 0.00 C ATOM 260 CD2 PHE A 22 -5.400 0.284 5.112 1.00 0.00 C ATOM 261 CE1 PHE A 22 -3.182 -1.280 4.615 1.00 0.00 C ATOM 262 CE2 PHE A 22 -4.252 0.456 5.863 1.00 0.00 C ATOM 263 CZ PHE A 22 -3.142 -0.326 5.614 1.00 0.00 C ATOM 0 H PHE A 22 -6.739 -3.764 3.245 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.051 -1.629 4.774 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.424 -1.089 2.265 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.250 0.088 3.266 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.356 -2.193 3.086 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.266 0.898 5.311 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.316 -1.894 4.419 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.224 1.202 6.644 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.244 -0.192 6.199 1.00 0.00 H new ATOM 273 N CYS A 23 -9.989 -2.122 3.330 1.00 0.00 N ATOM 274 CA CYS A 23 -11.163 -2.342 2.493 1.00 0.00 C ATOM 275 C CYS A 23 -11.127 -1.444 1.261 1.00 0.00 C ATOM 276 O CYS A 23 -11.460 -1.875 0.156 1.00 0.00 O ATOM 277 CB CYS A 23 -12.441 -2.083 3.292 1.00 0.00 C ATOM 278 SG CYS A 23 -13.923 -2.832 2.577 1.00 0.00 S ATOM 0 H CYS A 23 -10.201 -1.905 4.304 1.00 0.00 H new ATOM 0 HA CYS A 23 -11.155 -3.381 2.163 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -12.307 -2.464 4.305 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -12.594 -1.007 3.374 1.00 0.00 H new ATOM 0 HG CYS A 23 -14.951 -2.559 3.325 1.00 0.00 H new ATOM 284 N TYR A 24 -10.724 -0.194 1.458 1.00 0.00 N ATOM 285 CA TYR A 24 -10.649 0.767 0.364 1.00 0.00 C ATOM 286 C TYR A 24 -9.198 1.061 -0.005 1.00 0.00 C ATOM 287 O TYR A 24 -8.428 1.563 0.814 1.00 0.00 O ATOM 288 CB TYR A 24 -11.363 2.064 0.747 1.00 0.00 C ATOM 289 CG TYR A 24 -11.327 2.360 2.229 1.00 0.00 C ATOM 290 CD1 TYR A 24 -12.124 1.651 3.119 1.00 0.00 C ATOM 291 CD2 TYR A 24 -10.495 3.350 2.740 1.00 0.00 C ATOM 292 CE1 TYR A 24 -12.095 1.919 4.474 1.00 0.00 C ATOM 293 CE2 TYR A 24 -10.458 3.623 4.093 1.00 0.00 C ATOM 294 CZ TYR A 24 -11.260 2.905 4.956 1.00 0.00 C ATOM 295 OH TYR A 24 -11.227 3.174 6.305 1.00 0.00 O ATOM 0 H TYR A 24 -10.444 0.178 2.366 1.00 0.00 H new ATOM 0 HA TYR A 24 -11.144 0.331 -0.504 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -10.905 2.894 0.208 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -12.402 2.007 0.422 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -12.778 0.877 2.745 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -9.867 3.915 2.067 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.723 1.360 5.152 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -9.805 4.394 4.474 1.00 0.00 H new ATOM 0 HH TYR A 24 -10.586 3.895 6.479 1.00 0.00 H new ATOM 305 N ILE A 25 -8.834 0.746 -1.243 1.00 0.00 N ATOM 306 CA ILE A 25 -7.477 0.978 -1.722 1.00 0.00 C ATOM 307 C ILE A 25 -6.958 2.337 -1.265 1.00 0.00 C ATOM 308 O ILE A 25 -5.835 2.451 -0.772 1.00 0.00 O ATOM 309 CB ILE A 25 -7.401 0.902 -3.258 1.00 0.00 C ATOM 310 CG1 ILE A 25 -5.971 0.590 -3.705 1.00 0.00 C ATOM 311 CG2 ILE A 25 -7.883 2.205 -3.878 1.00 0.00 C ATOM 312 CD1 ILE A 25 -5.542 -0.830 -3.409 1.00 0.00 C ATOM 0 H ILE A 25 -9.460 0.329 -1.933 1.00 0.00 H new ATOM 0 HA ILE A 25 -6.854 0.192 -1.297 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.052 0.097 -3.599 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.886 0.771 -4.777 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -5.286 1.279 -3.210 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -7.823 2.135 -4.964 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -8.916 2.388 -3.583 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.256 3.026 -3.532 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -4.519 -0.980 -3.753 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -5.594 -1.009 -2.335 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -6.204 -1.525 -3.926 1.00 0.00 H new ATOM 324 N SER A 26 -7.783 3.366 -1.432 1.00 0.00 N ATOM 325 CA SER A 26 -7.406 4.719 -1.038 1.00 0.00 C ATOM 326 C SER A 26 -6.673 4.712 0.300 1.00 0.00 C ATOM 327 O SER A 26 -5.645 5.369 0.460 1.00 0.00 O ATOM 328 CB SER A 26 -8.647 5.610 -0.949 1.00 0.00 C ATOM 329 OG SER A 26 -9.206 5.836 -2.231 1.00 0.00 O ATOM 0 H SER A 26 -8.716 3.289 -1.837 1.00 0.00 H new ATOM 0 HA SER A 26 -6.734 5.118 -1.797 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.389 5.141 -0.303 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.382 6.563 -0.491 1.00 0.00 H new ATOM 0 HG SER A 26 -9.998 6.406 -2.146 1.00 0.00 H new ATOM 335 N ALA A 27 -7.211 3.964 1.258 1.00 0.00 N ATOM 336 CA ALA A 27 -6.608 3.869 2.581 1.00 0.00 C ATOM 337 C ALA A 27 -5.211 3.262 2.506 1.00 0.00 C ATOM 338 O ALA A 27 -4.257 3.804 3.065 1.00 0.00 O ATOM 339 CB ALA A 27 -7.494 3.047 3.506 1.00 0.00 C ATOM 0 H ALA A 27 -8.063 3.415 1.142 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.516 4.877 2.985 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.032 2.984 4.491 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.470 3.524 3.593 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.615 2.044 3.097 1.00 0.00 H new ATOM 345 N LEU A 28 -5.098 2.134 1.813 1.00 0.00 N ATOM 346 CA LEU A 28 -3.817 1.453 1.665 1.00 0.00 C ATOM 347 C LEU A 28 -2.740 2.416 1.176 1.00 0.00 C ATOM 348 O LEU A 28 -1.632 2.448 1.710 1.00 0.00 O ATOM 349 CB LEU A 28 -3.949 0.281 0.691 1.00 0.00 C ATOM 350 CG LEU A 28 -2.671 -0.133 -0.039 1.00 0.00 C ATOM 351 CD1 LEU A 28 -1.696 -0.792 0.924 1.00 0.00 C ATOM 352 CD2 LEU A 28 -2.996 -1.069 -1.195 1.00 0.00 C ATOM 0 H LEU A 28 -5.878 1.672 1.345 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.521 1.073 2.643 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.325 -0.582 1.241 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.702 0.537 -0.054 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.201 0.763 -0.444 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.792 -1.080 0.387 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.438 -0.091 1.718 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.157 -1.679 1.359 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.075 -1.353 -1.703 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.490 -1.962 -0.812 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.657 -0.563 -1.899 1.00 0.00 H new ATOM 364 N ARG A 29 -3.076 3.203 0.158 1.00 0.00 N ATOM 365 CA ARG A 29 -2.139 4.168 -0.403 1.00 0.00 C ATOM 366 C ARG A 29 -1.643 5.132 0.672 1.00 0.00 C ATOM 367 O ARG A 29 -0.449 5.418 0.760 1.00 0.00 O ATOM 368 CB ARG A 29 -2.799 4.951 -1.539 1.00 0.00 C ATOM 369 CG ARG A 29 -3.597 4.080 -2.495 1.00 0.00 C ATOM 370 CD ARG A 29 -2.751 2.946 -3.055 1.00 0.00 C ATOM 371 NE ARG A 29 -3.178 2.556 -4.396 1.00 0.00 N ATOM 372 CZ ARG A 29 -2.580 1.609 -5.110 1.00 0.00 C ATOM 373 NH1 ARG A 29 -1.536 0.959 -4.614 1.00 0.00 N ATOM 374 NH2 ARG A 29 -3.026 1.310 -6.324 1.00 0.00 N ATOM 0 H ARG A 29 -3.990 3.191 -0.294 1.00 0.00 H new ATOM 0 HA ARG A 29 -1.284 3.619 -0.798 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.459 5.707 -1.113 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -2.029 5.480 -2.100 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -4.463 3.668 -1.977 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.977 4.691 -3.314 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -1.705 3.253 -3.082 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -2.813 2.085 -2.390 1.00 0.00 H new ATOM 0 HE ARG A 29 -3.979 3.037 -4.806 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.190 1.186 -3.682 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -1.079 0.232 -5.165 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -3.829 1.808 -6.709 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.566 0.583 -6.871 1.00 0.00 H new ATOM 388 N ILE A 30 -2.569 5.629 1.485 1.00 0.00 N ATOM 389 CA ILE A 30 -2.226 6.560 2.553 1.00 0.00 C ATOM 390 C ILE A 30 -1.289 5.912 3.567 1.00 0.00 C ATOM 391 O ILE A 30 -0.362 6.550 4.069 1.00 0.00 O ATOM 392 CB ILE A 30 -3.483 7.067 3.284 1.00 0.00 C ATOM 393 CG1 ILE A 30 -4.400 7.811 2.311 1.00 0.00 C ATOM 394 CG2 ILE A 30 -3.093 7.967 4.447 1.00 0.00 C ATOM 395 CD1 ILE A 30 -5.849 7.834 2.744 1.00 0.00 C ATOM 0 H ILE A 30 -3.562 5.403 1.425 1.00 0.00 H new ATOM 0 HA ILE A 30 -1.723 7.406 2.084 1.00 0.00 H new ATOM 0 HB ILE A 30 -4.026 6.209 3.681 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -4.045 8.836 2.202 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -4.330 7.343 1.329 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.992 8.317 4.954 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.476 7.407 5.149 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -2.531 8.823 4.072 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -6.440 8.378 2.007 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.221 6.813 2.825 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -5.932 8.328 3.712 1.00 0.00 H new ATOM 407 N HIS A 31 -1.534 4.640 3.863 1.00 0.00 N ATOM 408 CA HIS A 31 -0.711 3.903 4.816 1.00 0.00 C ATOM 409 C HIS A 31 0.680 3.643 4.244 1.00 0.00 C ATOM 410 O HIS A 31 1.685 3.813 4.933 1.00 0.00 O ATOM 411 CB HIS A 31 -1.380 2.579 5.184 1.00 0.00 C ATOM 412 CG HIS A 31 -0.414 1.521 5.622 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.074 1.434 6.908 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.153 0.501 4.936 1.00 0.00 C ATOM 415 CE1 HIS A 31 0.901 0.408 6.995 1.00 0.00 C ATOM 416 NE2 HIS A 31 0.966 -0.176 5.812 1.00 0.00 N ATOM 0 H HIS A 31 -2.296 4.097 3.457 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.608 4.510 5.715 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.100 2.755 5.983 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.941 2.214 4.324 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.005 0.264 3.894 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.434 0.099 7.882 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.528 -0.996 5.586 1.00 0.00 H new ATOM 424 N GLN A 32 0.728 3.229 2.982 1.00 0.00 N ATOM 425 CA GLN A 32 1.995 2.944 2.320 1.00 0.00 C ATOM 426 C GLN A 32 3.010 4.051 2.588 1.00 0.00 C ATOM 427 O GLN A 32 4.215 3.803 2.633 1.00 0.00 O ATOM 428 CB GLN A 32 1.783 2.785 0.813 1.00 0.00 C ATOM 429 CG GLN A 32 1.228 1.425 0.418 1.00 0.00 C ATOM 430 CD GLN A 32 1.479 1.095 -1.041 1.00 0.00 C ATOM 431 OE1 GLN A 32 2.312 0.247 -1.363 1.00 0.00 O ATOM 432 NE2 GLN A 32 0.757 1.764 -1.932 1.00 0.00 N ATOM 0 H GLN A 32 -0.095 3.084 2.398 1.00 0.00 H new ATOM 0 HA GLN A 32 2.386 2.011 2.725 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.101 3.561 0.466 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.733 2.943 0.302 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.681 0.656 1.044 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.156 1.404 0.612 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.078 2.458 -1.620 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.882 1.584 -2.928 1.00 0.00 H new ATOM 441 N ARG A 33 2.515 5.271 2.763 1.00 0.00 N ATOM 442 CA ARG A 33 3.379 6.416 3.025 1.00 0.00 C ATOM 443 C ARG A 33 4.413 6.083 4.097 1.00 0.00 C ATOM 444 O ARG A 33 5.558 6.530 4.031 1.00 0.00 O ATOM 445 CB ARG A 33 2.546 7.622 3.462 1.00 0.00 C ATOM 446 CG ARG A 33 1.623 8.150 2.376 1.00 0.00 C ATOM 447 CD ARG A 33 0.918 9.424 2.815 1.00 0.00 C ATOM 448 NE ARG A 33 1.864 10.485 3.150 1.00 0.00 N ATOM 449 CZ ARG A 33 2.435 10.611 4.343 1.00 0.00 C ATOM 450 NH1 ARG A 33 2.158 9.746 5.309 1.00 0.00 N ATOM 451 NH2 ARG A 33 3.286 11.603 4.571 1.00 0.00 N ATOM 0 H ARG A 33 1.520 5.493 2.728 1.00 0.00 H new ATOM 0 HA ARG A 33 3.904 6.661 2.102 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.949 7.345 4.331 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.217 8.421 3.777 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.198 8.345 1.471 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.882 7.391 2.126 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.257 9.766 2.018 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.290 9.211 3.680 1.00 0.00 H new ATOM 0 HE ARG A 33 2.099 11.167 2.429 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.505 8.981 5.137 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.598 9.845 6.224 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.502 12.270 3.830 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.724 11.699 5.487 1.00 0.00 H new ATOM 465 N VAL A 34 4.000 5.295 5.085 1.00 0.00 N ATOM 466 CA VAL A 34 4.890 4.901 6.171 1.00 0.00 C ATOM 467 C VAL A 34 6.068 4.087 5.648 1.00 0.00 C ATOM 468 O VAL A 34 7.186 4.197 6.155 1.00 0.00 O ATOM 469 CB VAL A 34 4.144 4.077 7.237 1.00 0.00 C ATOM 470 CG1 VAL A 34 2.861 4.780 7.654 1.00 0.00 C ATOM 471 CG2 VAL A 34 3.850 2.678 6.719 1.00 0.00 C ATOM 0 H VAL A 34 3.055 4.917 5.156 1.00 0.00 H new ATOM 0 HA VAL A 34 5.260 5.820 6.626 1.00 0.00 H new ATOM 0 HB VAL A 34 4.783 3.988 8.115 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.347 4.183 8.408 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.101 5.759 8.068 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.214 4.902 6.785 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.323 2.110 7.485 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.230 2.744 5.825 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.786 2.176 6.475 1.00 0.00 H new ATOM 481 N HIS A 35 5.812 3.270 4.632 1.00 0.00 N ATOM 482 CA HIS A 35 6.852 2.438 4.039 1.00 0.00 C ATOM 483 C HIS A 35 7.800 3.277 3.187 1.00 0.00 C ATOM 484 O HIS A 35 8.876 2.818 2.805 1.00 0.00 O ATOM 485 CB HIS A 35 6.227 1.332 3.187 1.00 0.00 C ATOM 486 CG HIS A 35 5.563 0.258 3.994 1.00 0.00 C ATOM 487 ND1 HIS A 35 6.266 -0.704 4.688 1.00 0.00 N ATOM 488 CD2 HIS A 35 4.253 -0.001 4.215 1.00 0.00 C ATOM 489 CE1 HIS A 35 5.416 -1.509 5.301 1.00 0.00 C ATOM 490 NE2 HIS A 35 4.189 -1.104 5.030 1.00 0.00 N ATOM 0 H HIS A 35 4.893 3.166 4.202 1.00 0.00 H new ATOM 0 HA HIS A 35 7.424 1.984 4.848 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.494 1.774 2.513 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.001 0.882 2.565 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.415 0.556 3.823 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.680 -2.355 5.919 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.332 -1.540 5.371 1.00 0.00 H new