USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 190 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 23 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 27 GLN : amide:sc= -0.398 X(o=-0.4,f=0) USER MOD Set 2.1: A 15 CYS SG : rot 130:sc= -0.263 USER MOD Set 2.2: A 18 CYS SG : rot -37:sc= -0.644 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -2.23 K(o=-3.4,f=-8.2) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -0.267 K(o=-3.4,f=-8.1!) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.323 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0678) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HD1:sc= -0.0119 X(o=-0.012,f=-0.0058) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -5.263 7.106 -5.633 1.00 0.00 N ATOM 125 CA PRO A 12 -4.576 7.126 -6.928 1.00 0.00 C ATOM 126 C PRO A 12 -3.856 5.814 -7.222 1.00 0.00 C ATOM 127 O PRO A 12 -3.806 5.365 -8.367 1.00 0.00 O ATOM 128 CB PRO A 12 -3.567 8.267 -6.776 1.00 0.00 C ATOM 129 CG PRO A 12 -3.321 8.364 -5.310 1.00 0.00 C ATOM 130 CD PRO A 12 -4.619 7.991 -4.648 1.00 0.00 C ATOM 0 HA PRO A 12 -5.271 7.261 -7.757 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.646 8.055 -7.319 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.963 9.201 -7.173 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.519 7.692 -5.003 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.016 9.373 -5.031 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.454 7.482 -3.698 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.229 8.869 -4.437 1.00 0.00 H new ATOM 138 N TYR A 13 -3.300 5.204 -6.181 1.00 0.00 N ATOM 139 CA TYR A 13 -2.581 3.944 -6.329 1.00 0.00 C ATOM 140 C TYR A 13 -3.400 2.781 -5.776 1.00 0.00 C ATOM 141 O TYR A 13 -3.834 2.806 -4.625 1.00 0.00 O ATOM 142 CB TYR A 13 -1.231 4.016 -5.614 1.00 0.00 C ATOM 143 CG TYR A 13 -0.538 5.352 -5.762 1.00 0.00 C ATOM 144 CD1 TYR A 13 0.211 5.647 -6.894 1.00 0.00 C ATOM 145 CD2 TYR A 13 -0.633 6.319 -4.769 1.00 0.00 C ATOM 146 CE1 TYR A 13 0.846 6.866 -7.033 1.00 0.00 C ATOM 147 CE2 TYR A 13 -0.003 7.542 -4.900 1.00 0.00 C ATOM 148 CZ TYR A 13 0.736 7.810 -6.033 1.00 0.00 C ATOM 149 OH TYR A 13 1.366 9.026 -6.167 1.00 0.00 O ATOM 0 H TYR A 13 -3.333 5.561 -5.226 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.413 3.774 -7.392 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.379 3.808 -4.554 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.580 3.233 -6.004 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.298 4.911 -7.679 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.209 6.111 -3.879 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.425 7.079 -7.919 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.089 8.284 -4.120 1.00 0.00 H new ATOM 0 HH TYR A 13 1.187 9.576 -5.376 1.00 0.00 H new ATOM 159 N GLU A 14 -3.606 1.763 -6.606 1.00 0.00 N ATOM 160 CA GLU A 14 -4.373 0.591 -6.201 1.00 0.00 C ATOM 161 C GLU A 14 -3.713 -0.690 -6.702 1.00 0.00 C ATOM 162 O GLU A 14 -3.467 -0.849 -7.898 1.00 0.00 O ATOM 163 CB GLU A 14 -5.805 0.682 -6.732 1.00 0.00 C ATOM 164 CG GLU A 14 -6.749 -0.335 -6.115 1.00 0.00 C ATOM 165 CD GLU A 14 -8.137 -0.288 -6.723 1.00 0.00 C ATOM 166 OE1 GLU A 14 -8.248 -0.422 -7.960 1.00 0.00 O ATOM 167 OE2 GLU A 14 -9.112 -0.117 -5.962 1.00 0.00 O ATOM 0 H GLU A 14 -3.253 1.726 -7.562 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.399 0.564 -5.112 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.190 1.684 -6.543 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.792 0.544 -7.813 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.334 -1.335 -6.243 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.820 -0.155 -5.042 1.00 0.00 H new ATOM 174 N CYS A 15 -3.428 -1.602 -5.779 1.00 0.00 N ATOM 175 CA CYS A 15 -2.796 -2.870 -6.125 1.00 0.00 C ATOM 176 C CYS A 15 -3.757 -3.761 -6.906 1.00 0.00 C ATOM 177 O CYS A 15 -4.974 -3.673 -6.743 1.00 0.00 O ATOM 178 CB CYS A 15 -2.328 -3.592 -4.860 1.00 0.00 C ATOM 179 SG CYS A 15 -1.546 -5.208 -5.172 1.00 0.00 S ATOM 0 H CYS A 15 -3.625 -1.487 -4.785 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.932 -2.657 -6.755 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.620 -2.954 -4.331 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.183 -3.736 -4.199 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.409 -5.268 -4.545 1.00 0.00 H new ATOM 184 N SER A 16 -3.201 -4.620 -7.755 1.00 0.00 N ATOM 185 CA SER A 16 -4.008 -5.526 -8.564 1.00 0.00 C ATOM 186 C SER A 16 -3.898 -6.958 -8.050 1.00 0.00 C ATOM 187 O SER A 16 -4.784 -7.782 -8.281 1.00 0.00 O ATOM 188 CB SER A 16 -3.571 -5.462 -10.029 1.00 0.00 C ATOM 189 OG SER A 16 -4.482 -6.154 -10.864 1.00 0.00 O ATOM 0 H SER A 16 -2.195 -4.707 -7.900 1.00 0.00 H new ATOM 0 HA SER A 16 -5.049 -5.211 -8.489 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.501 -4.421 -10.346 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.576 -5.895 -10.134 1.00 0.00 H new ATOM 0 HG SER A 16 -4.181 -6.097 -11.795 1.00 0.00 H new ATOM 195 N ILE A 17 -2.804 -7.247 -7.353 1.00 0.00 N ATOM 196 CA ILE A 17 -2.577 -8.579 -6.806 1.00 0.00 C ATOM 197 C ILE A 17 -3.636 -8.934 -5.767 1.00 0.00 C ATOM 198 O ILE A 17 -4.372 -9.909 -5.922 1.00 0.00 O ATOM 199 CB ILE A 17 -1.183 -8.693 -6.161 1.00 0.00 C ATOM 200 CG1 ILE A 17 -0.093 -8.554 -7.226 1.00 0.00 C ATOM 201 CG2 ILE A 17 -1.047 -10.017 -5.425 1.00 0.00 C ATOM 202 CD1 ILE A 17 1.300 -8.419 -6.650 1.00 0.00 C ATOM 0 H ILE A 17 -2.061 -6.577 -7.154 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.640 -9.278 -7.640 1.00 0.00 H new ATOM 0 HB ILE A 17 -1.065 -7.885 -5.439 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.124 -9.424 -7.882 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -0.308 -7.682 -7.843 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.057 -10.083 -4.975 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.805 -10.079 -4.645 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.181 -10.839 -6.128 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.022 -8.325 -7.461 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.348 -7.533 -6.017 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.535 -9.302 -6.056 1.00 0.00 H new ATOM 214 N CYS A 18 -3.709 -8.134 -4.708 1.00 0.00 N ATOM 215 CA CYS A 18 -4.678 -8.362 -3.642 1.00 0.00 C ATOM 216 C CYS A 18 -5.871 -7.422 -3.784 1.00 0.00 C ATOM 217 O CYS A 18 -7.020 -7.830 -3.615 1.00 0.00 O ATOM 218 CB CYS A 18 -4.019 -8.166 -2.275 1.00 0.00 C ATOM 219 SG CYS A 18 -3.330 -6.500 -2.013 1.00 0.00 S ATOM 0 H CYS A 18 -3.109 -7.322 -4.565 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.035 -9.389 -3.721 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.754 -8.370 -1.497 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.221 -8.900 -2.160 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.811 -6.066 -3.123 1.00 0.00 H new ATOM 224 N GLY A 19 -5.591 -6.160 -4.095 1.00 0.00 N ATOM 225 CA GLY A 19 -6.651 -5.182 -4.253 1.00 0.00 C ATOM 226 C GLY A 19 -6.549 -4.049 -3.251 1.00 0.00 C ATOM 227 O GLY A 19 -7.539 -3.377 -2.959 1.00 0.00 O ATOM 0 H GLY A 19 -4.649 -5.798 -4.240 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.617 -4.774 -5.263 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.616 -5.676 -4.141 1.00 0.00 H new ATOM 231 N LYS A 20 -5.349 -3.836 -2.721 1.00 0.00 N ATOM 232 CA LYS A 20 -5.121 -2.777 -1.746 1.00 0.00 C ATOM 233 C LYS A 20 -4.998 -1.421 -2.433 1.00 0.00 C ATOM 234 O LYS A 20 -5.017 -1.332 -3.661 1.00 0.00 O ATOM 235 CB LYS A 20 -3.855 -3.066 -0.936 1.00 0.00 C ATOM 236 CG LYS A 20 -4.110 -3.881 0.321 1.00 0.00 C ATOM 237 CD LYS A 20 -3.107 -3.550 1.413 1.00 0.00 C ATOM 238 CE LYS A 20 -3.096 -4.613 2.501 1.00 0.00 C ATOM 239 NZ LYS A 20 -1.803 -4.638 3.239 1.00 0.00 N ATOM 0 H LYS A 20 -4.519 -4.383 -2.951 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.978 -2.747 -1.073 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.144 -3.599 -1.567 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.388 -2.121 -0.658 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.120 -3.688 0.683 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.054 -4.944 0.084 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.111 -3.462 0.979 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.351 -2.582 1.851 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.910 -4.425 3.201 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.279 -5.591 2.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.836 -5.375 3.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.029 -4.843 2.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.640 -3.713 3.686 1.00 0.00 H new ATOM 253 N SER A 21 -4.871 -0.366 -1.634 1.00 0.00 N ATOM 254 CA SER A 21 -4.748 0.986 -2.165 1.00 0.00 C ATOM 255 C SER A 21 -3.894 1.855 -1.247 1.00 0.00 C ATOM 256 O SER A 21 -3.913 1.694 -0.026 1.00 0.00 O ATOM 257 CB SER A 21 -6.131 1.616 -2.342 1.00 0.00 C ATOM 258 OG SER A 21 -6.833 1.658 -1.112 1.00 0.00 O ATOM 0 H SER A 21 -4.851 -0.422 -0.616 1.00 0.00 H new ATOM 0 HA SER A 21 -4.258 0.924 -3.137 1.00 0.00 H new ATOM 0 HB2 SER A 21 -6.026 2.626 -2.739 1.00 0.00 H new ATOM 0 HB3 SER A 21 -6.704 1.044 -3.072 1.00 0.00 H new ATOM 0 HG SER A 21 -7.713 2.066 -1.251 1.00 0.00 H new ATOM 264 N PHE A 22 -3.146 2.778 -1.843 1.00 0.00 N ATOM 265 CA PHE A 22 -2.284 3.673 -1.080 1.00 0.00 C ATOM 266 C PHE A 22 -2.409 5.108 -1.583 1.00 0.00 C ATOM 267 O PHE A 22 -2.981 5.359 -2.644 1.00 0.00 O ATOM 268 CB PHE A 22 -0.828 3.214 -1.171 1.00 0.00 C ATOM 269 CG PHE A 22 -0.621 1.788 -0.745 1.00 0.00 C ATOM 270 CD1 PHE A 22 -0.786 0.751 -1.648 1.00 0.00 C ATOM 271 CD2 PHE A 22 -0.263 1.485 0.559 1.00 0.00 C ATOM 272 CE1 PHE A 22 -0.596 -0.562 -1.260 1.00 0.00 C ATOM 273 CE2 PHE A 22 -0.071 0.175 0.953 1.00 0.00 C ATOM 274 CZ PHE A 22 -0.240 -0.851 0.042 1.00 0.00 C ATOM 0 H PHE A 22 -3.120 2.926 -2.852 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.603 3.643 -0.038 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.482 3.332 -2.198 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.211 3.864 -0.550 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.066 0.971 -2.668 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.133 2.282 1.276 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.726 -1.361 -1.975 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.211 -0.047 1.972 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.094 -1.876 0.348 1.00 0.00 H new ATOM 284 N THR A 23 -1.869 6.048 -0.813 1.00 0.00 N ATOM 285 CA THR A 23 -1.921 7.458 -1.178 1.00 0.00 C ATOM 286 C THR A 23 -0.537 7.982 -1.547 1.00 0.00 C ATOM 287 O THR A 23 -0.378 9.149 -1.903 1.00 0.00 O ATOM 288 CB THR A 23 -2.493 8.314 -0.033 1.00 0.00 C ATOM 289 OG1 THR A 23 -1.875 7.952 1.206 1.00 0.00 O ATOM 290 CG2 THR A 23 -4.000 8.136 0.075 1.00 0.00 C ATOM 0 H THR A 23 -1.391 5.858 0.068 1.00 0.00 H new ATOM 0 HA THR A 23 -2.579 7.536 -2.044 1.00 0.00 H new ATOM 0 HB THR A 23 -2.281 9.361 -0.251 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.243 8.502 1.928 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.381 8.750 0.891 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.470 8.441 -0.860 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.230 7.089 0.272 1.00 0.00 H new ATOM 298 N LYS A 24 0.462 7.111 -1.459 1.00 0.00 N ATOM 299 CA LYS A 24 1.833 7.484 -1.785 1.00 0.00 C ATOM 300 C LYS A 24 2.515 6.392 -2.604 1.00 0.00 C ATOM 301 O LYS A 24 2.472 5.214 -2.245 1.00 0.00 O ATOM 302 CB LYS A 24 2.630 7.749 -0.506 1.00 0.00 C ATOM 303 CG LYS A 24 2.546 9.186 -0.023 1.00 0.00 C ATOM 304 CD LYS A 24 2.722 9.281 1.483 1.00 0.00 C ATOM 305 CE LYS A 24 4.189 9.201 1.878 1.00 0.00 C ATOM 306 NZ LYS A 24 4.868 10.521 1.759 1.00 0.00 N ATOM 0 H LYS A 24 0.348 6.141 -1.164 1.00 0.00 H new ATOM 0 HA LYS A 24 1.802 8.396 -2.382 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.267 7.088 0.281 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.675 7.494 -0.680 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.313 9.782 -0.518 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.582 9.609 -0.305 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.298 10.219 1.842 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.169 8.476 1.967 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.270 8.842 2.904 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.696 8.473 1.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.866 10.425 2.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.813 10.852 0.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.400 11.210 2.382 1.00 0.00 H new ATOM 320 N LYS A 25 3.145 6.789 -3.704 1.00 0.00 N ATOM 321 CA LYS A 25 3.838 5.845 -4.573 1.00 0.00 C ATOM 322 C LYS A 25 4.741 4.921 -3.761 1.00 0.00 C ATOM 323 O LYS A 25 4.763 3.710 -3.980 1.00 0.00 O ATOM 324 CB LYS A 25 4.666 6.596 -5.618 1.00 0.00 C ATOM 325 CG LYS A 25 3.893 6.926 -6.883 1.00 0.00 C ATOM 326 CD LYS A 25 4.784 7.579 -7.926 1.00 0.00 C ATOM 327 CE LYS A 25 3.979 8.446 -8.883 1.00 0.00 C ATOM 328 NZ LYS A 25 3.256 7.628 -9.896 1.00 0.00 N ATOM 0 H LYS A 25 3.190 7.759 -4.015 1.00 0.00 H new ATOM 0 HA LYS A 25 3.088 5.238 -5.080 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.039 7.521 -5.178 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.536 5.995 -5.880 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.459 6.014 -7.293 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.065 7.593 -6.641 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.540 8.188 -7.430 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.313 6.809 -8.488 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.262 9.042 -8.318 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.646 9.145 -9.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.591 8.232 -10.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.941 7.212 -10.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.731 6.868 -9.418 1.00 0.00 H new ATOM 342 N SER A 26 5.483 5.501 -2.823 1.00 0.00 N ATOM 343 CA SER A 26 6.390 4.730 -1.981 1.00 0.00 C ATOM 344 C SER A 26 5.669 3.541 -1.353 1.00 0.00 C ATOM 345 O SER A 26 6.138 2.406 -1.432 1.00 0.00 O ATOM 346 CB SER A 26 6.981 5.618 -0.885 1.00 0.00 C ATOM 347 OG SER A 26 8.185 6.228 -1.317 1.00 0.00 O ATOM 0 H SER A 26 5.474 6.502 -2.627 1.00 0.00 H new ATOM 0 HA SER A 26 7.197 4.354 -2.609 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.260 6.386 -0.607 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.172 5.022 0.007 1.00 0.00 H new ATOM 0 HG SER A 26 8.542 6.792 -0.599 1.00 0.00 H new ATOM 353 N GLN A 27 4.526 3.811 -0.731 1.00 0.00 N ATOM 354 CA GLN A 27 3.740 2.764 -0.090 1.00 0.00 C ATOM 355 C GLN A 27 3.487 1.606 -1.050 1.00 0.00 C ATOM 356 O GLN A 27 3.860 0.465 -0.776 1.00 0.00 O ATOM 357 CB GLN A 27 2.408 3.328 0.408 1.00 0.00 C ATOM 358 CG GLN A 27 2.563 4.417 1.458 1.00 0.00 C ATOM 359 CD GLN A 27 1.276 4.691 2.209 1.00 0.00 C ATOM 360 OE1 GLN A 27 1.042 4.142 3.286 1.00 0.00 O ATOM 361 NE2 GLN A 27 0.431 5.546 1.644 1.00 0.00 N ATOM 0 H GLN A 27 4.124 4.746 -0.657 1.00 0.00 H new ATOM 0 HA GLN A 27 4.309 2.389 0.761 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.853 3.729 -0.440 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.812 2.516 0.824 1.00 0.00 H new ATOM 0 HG2 GLN A 27 3.338 4.125 2.167 1.00 0.00 H new ATOM 0 HG3 GLN A 27 2.901 5.335 0.977 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.665 5.979 0.750 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -0.451 5.770 2.104 1.00 0.00 H new ATOM 370 N LEU A 28 2.852 1.907 -2.177 1.00 0.00 N ATOM 371 CA LEU A 28 2.549 0.892 -3.180 1.00 0.00 C ATOM 372 C LEU A 28 3.794 0.085 -3.531 1.00 0.00 C ATOM 373 O LEU A 28 3.800 -1.143 -3.431 1.00 0.00 O ATOM 374 CB LEU A 28 1.978 1.545 -4.440 1.00 0.00 C ATOM 375 CG LEU A 28 1.625 0.597 -5.586 1.00 0.00 C ATOM 376 CD1 LEU A 28 0.287 -0.077 -5.329 1.00 0.00 C ATOM 377 CD2 LEU A 28 1.601 1.347 -6.910 1.00 0.00 C ATOM 0 H LEU A 28 2.537 2.846 -2.419 1.00 0.00 H new ATOM 0 HA LEU A 28 1.805 0.214 -2.761 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.081 2.098 -4.163 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.701 2.273 -4.807 1.00 0.00 H new ATOM 0 HG LEU A 28 2.392 -0.175 -5.642 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.053 -0.748 -6.156 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.339 -0.648 -4.402 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.492 0.681 -5.245 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.348 0.657 -7.715 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.855 2.141 -6.865 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.582 1.781 -7.100 1.00 0.00 H new ATOM 389 N HIS A 29 4.849 0.782 -3.941 1.00 0.00 N ATOM 390 CA HIS A 29 6.103 0.130 -4.304 1.00 0.00 C ATOM 391 C HIS A 29 6.558 -0.823 -3.204 1.00 0.00 C ATOM 392 O HIS A 29 6.985 -1.945 -3.477 1.00 0.00 O ATOM 393 CB HIS A 29 7.186 1.175 -4.571 1.00 0.00 C ATOM 394 CG HIS A 29 6.891 2.058 -5.744 1.00 0.00 C ATOM 395 ND1 HIS A 29 7.508 3.275 -5.944 1.00 0.00 N ATOM 396 CD2 HIS A 29 6.040 1.894 -6.784 1.00 0.00 C ATOM 397 CE1 HIS A 29 7.048 3.822 -7.055 1.00 0.00 C ATOM 398 NE2 HIS A 29 6.156 3.004 -7.584 1.00 0.00 N ATOM 0 H HIS A 29 4.861 1.798 -4.030 1.00 0.00 H new ATOM 0 HA HIS A 29 5.934 -0.448 -5.213 1.00 0.00 H new ATOM 0 HB2 HIS A 29 7.308 1.794 -3.682 1.00 0.00 H new ATOM 0 HB3 HIS A 29 8.136 0.667 -4.739 1.00 0.00 H new ATOM 0 HD2 HIS A 29 5.391 1.048 -6.953 1.00 0.00 H new ATOM 0 HE1 HIS A 29 7.350 4.776 -7.462 1.00 0.00 H new ATOM 0 HE2 HIS A 29 5.638 3.170 -8.447 1.00 0.00 H new ATOM 406 N VAL A 30 6.466 -0.368 -1.958 1.00 0.00 N ATOM 407 CA VAL A 30 6.868 -1.181 -0.816 1.00 0.00 C ATOM 408 C VAL A 30 5.830 -2.255 -0.513 1.00 0.00 C ATOM 409 O VAL A 30 6.089 -3.187 0.249 1.00 0.00 O ATOM 410 CB VAL A 30 7.078 -0.316 0.442 1.00 0.00 C ATOM 411 CG1 VAL A 30 7.400 -1.191 1.643 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.179 0.707 0.206 1.00 0.00 C ATOM 0 H VAL A 30 6.117 0.559 -1.714 1.00 0.00 H new ATOM 0 HA VAL A 30 7.811 -1.657 -1.083 1.00 0.00 H new ATOM 0 HB VAL A 30 6.153 0.221 0.652 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.545 -0.563 2.522 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.575 -1.881 1.822 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.311 -1.757 1.447 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.314 1.310 1.104 1.00 0.00 H new ATOM 0 HG22 VAL A 30 9.110 0.192 -0.029 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.902 1.354 -0.627 1.00 0.00 H new ATOM 422 N HIS A 31 4.652 -2.119 -1.115 1.00 0.00 N ATOM 423 CA HIS A 31 3.574 -3.080 -0.911 1.00 0.00 C ATOM 424 C HIS A 31 3.671 -4.227 -1.912 1.00 0.00 C ATOM 425 O HIS A 31 3.395 -5.379 -1.578 1.00 0.00 O ATOM 426 CB HIS A 31 2.216 -2.389 -1.039 1.00 0.00 C ATOM 427 CG HIS A 31 1.072 -3.342 -1.199 1.00 0.00 C ATOM 428 ND1 HIS A 31 0.537 -4.058 -0.149 1.00 0.00 N ATOM 429 CD2 HIS A 31 0.359 -3.694 -2.294 1.00 0.00 C ATOM 430 CE1 HIS A 31 -0.455 -4.811 -0.592 1.00 0.00 C ATOM 431 NE2 HIS A 31 -0.583 -4.608 -1.890 1.00 0.00 N ATOM 0 H HIS A 31 4.420 -1.353 -1.747 1.00 0.00 H new ATOM 0 HA HIS A 31 3.672 -3.490 0.094 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.045 -1.775 -0.155 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.240 -1.715 -1.896 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.504 -3.325 -3.299 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.058 -5.478 0.006 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -1.270 -5.057 -2.495 1.00 0.00 H new ATOM 439 N GLN A 32 4.065 -3.903 -3.139 1.00 0.00 N ATOM 440 CA GLN A 32 4.196 -4.907 -4.189 1.00 0.00 C ATOM 441 C GLN A 32 5.176 -6.000 -3.776 1.00 0.00 C ATOM 442 O GLN A 32 5.061 -7.145 -4.212 1.00 0.00 O ATOM 443 CB GLN A 32 4.661 -4.255 -5.492 1.00 0.00 C ATOM 444 CG GLN A 32 3.666 -3.255 -6.060 1.00 0.00 C ATOM 445 CD GLN A 32 4.093 -2.709 -7.408 1.00 0.00 C ATOM 446 OE1 GLN A 32 5.274 -2.442 -7.637 1.00 0.00 O ATOM 447 NE2 GLN A 32 3.133 -2.539 -8.310 1.00 0.00 N ATOM 0 H GLN A 32 4.299 -2.954 -3.431 1.00 0.00 H new ATOM 0 HA GLN A 32 3.218 -5.361 -4.347 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.611 -3.750 -5.317 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.845 -5.033 -6.233 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.692 -3.733 -6.158 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.546 -2.429 -5.359 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.168 -2.773 -8.078 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.361 -2.174 -9.235 1.00 0.00 H new ATOM 456 N GLN A 33 6.138 -5.639 -2.934 1.00 0.00 N ATOM 457 CA GLN A 33 7.139 -6.590 -2.464 1.00 0.00 C ATOM 458 C GLN A 33 6.554 -7.513 -1.400 1.00 0.00 C ATOM 459 O GLN A 33 7.065 -8.609 -1.167 1.00 0.00 O ATOM 460 CB GLN A 33 8.353 -5.849 -1.901 1.00 0.00 C ATOM 461 CG GLN A 33 8.054 -5.065 -0.633 1.00 0.00 C ATOM 462 CD GLN A 33 9.257 -4.958 0.283 1.00 0.00 C ATOM 463 OE1 GLN A 33 9.455 -5.793 1.166 1.00 0.00 O ATOM 464 NE2 GLN A 33 10.067 -3.927 0.078 1.00 0.00 N ATOM 0 H GLN A 33 6.246 -4.695 -2.563 1.00 0.00 H new ATOM 0 HA GLN A 33 7.454 -7.197 -3.313 1.00 0.00 H new ATOM 0 HB2 GLN A 33 9.144 -6.570 -1.694 1.00 0.00 H new ATOM 0 HB3 GLN A 33 8.735 -5.165 -2.659 1.00 0.00 H new ATOM 0 HG2 GLN A 33 7.715 -4.064 -0.900 1.00 0.00 H new ATOM 0 HG3 GLN A 33 7.236 -5.546 -0.097 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.864 -3.259 -0.666 1.00 0.00 H new ATOM 0 HE22 GLN A 33 10.892 -3.803 0.664 1.00 0.00 H new ATOM 473 N ILE A 34 5.481 -7.064 -0.758 1.00 0.00 N ATOM 474 CA ILE A 34 4.828 -7.850 0.281 1.00 0.00 C ATOM 475 C ILE A 34 4.263 -9.149 -0.287 1.00 0.00 C ATOM 476 O ILE A 34 3.971 -10.088 0.455 1.00 0.00 O ATOM 477 CB ILE A 34 3.690 -7.060 0.953 1.00 0.00 C ATOM 478 CG1 ILE A 34 3.433 -7.594 2.364 1.00 0.00 C ATOM 479 CG2 ILE A 34 2.424 -7.136 0.114 1.00 0.00 C ATOM 480 CD1 ILE A 34 2.616 -6.657 3.226 1.00 0.00 C ATOM 0 H ILE A 34 5.045 -6.160 -0.939 1.00 0.00 H new ATOM 0 HA ILE A 34 5.588 -8.081 1.027 1.00 0.00 H new ATOM 0 HB ILE A 34 3.990 -6.015 1.029 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.917 -8.552 2.293 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.389 -7.783 2.852 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.629 -6.573 0.603 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.615 -6.713 -0.872 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.119 -8.177 0.009 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.473 -7.101 4.211 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.140 -5.707 3.328 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.645 -6.488 2.760 1.00 0.00 H new ATOM 492 N HIS A 35 4.114 -9.196 -1.607 1.00 0.00 N ATOM 493 CA HIS A 35 3.587 -10.380 -2.274 1.00 0.00 C ATOM 494 C HIS A 35 4.720 -11.279 -2.761 1.00 0.00 C ATOM 495 O HIS A 35 4.897 -12.394 -2.269 1.00 0.00 O ATOM 496 CB HIS A 35 2.700 -9.975 -3.452 1.00 0.00 C ATOM 497 CG HIS A 35 1.559 -9.086 -3.065 1.00 0.00 C ATOM 498 ND1 HIS A 35 0.476 -9.527 -2.335 1.00 0.00 N ATOM 499 CD2 HIS A 35 1.337 -7.773 -3.310 1.00 0.00 C ATOM 500 CE1 HIS A 35 -0.364 -8.524 -2.148 1.00 0.00 C ATOM 501 NE2 HIS A 35 0.135 -7.449 -2.730 1.00 0.00 N ATOM 0 H HIS A 35 4.351 -8.428 -2.235 1.00 0.00 H new ATOM 0 HA HIS A 35 2.989 -10.937 -1.553 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.310 -9.465 -4.197 1.00 0.00 H new ATOM 0 HB3 HIS A 35 2.305 -10.874 -3.925 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.984 -7.105 -3.859 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.299 -8.575 -1.611 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -0.302 -6.527 -2.746 1.00 0.00 H new