USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 177 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 12 CYS SG : rot 143:sc= 1.79 USER MOD Set 1.2: A 15 CYS SG : rot -43:sc= 1.11 USER MOD Set 1.3: A 28 HIS : no HE2:sc= 0.809 K(o=4.2,f=-2.8) USER MOD Set 1.4: A 33 HIS : no HD1:sc= 0.501 K(o=4.2,f=-3!) USER MOD Set 2.1: A 19 CYS SG : rot 150:sc= -0.104 USER MOD Set 2.2: A 24 HIS : no HD1:sc= 0 X(o=-0.1,f=-0.034) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 171:sc= 1.26 (180deg=1.18) USER MOD ----------------------------------------------------------------- ATOM 125 N ALA A 11 2.474 5.883 2.617 1.00 0.00 N ATOM 126 CA ALA A 11 3.293 4.665 2.571 1.00 0.00 C ATOM 127 C ALA A 11 2.685 3.538 3.432 1.00 0.00 C ATOM 128 O ALA A 11 1.878 3.806 4.329 1.00 0.00 O ATOM 129 CB ALA A 11 4.711 5.017 3.043 1.00 0.00 C ATOM 0 HA ALA A 11 3.325 4.290 1.548 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.336 4.124 3.016 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.135 5.776 2.386 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.670 5.401 4.062 1.00 0.00 H new ATOM 135 N CYS A 12 3.073 2.284 3.173 1.00 0.00 N ATOM 136 CA CYS A 12 2.617 1.125 3.943 1.00 0.00 C ATOM 137 C CYS A 12 3.085 1.203 5.412 1.00 0.00 C ATOM 138 O CYS A 12 4.202 1.634 5.718 1.00 0.00 O ATOM 139 CB CYS A 12 3.058 -0.150 3.209 1.00 0.00 C ATOM 140 SG CYS A 12 2.418 -1.628 4.045 1.00 0.00 S ATOM 0 H CYS A 12 3.716 2.045 2.418 1.00 0.00 H new ATOM 0 HA CYS A 12 1.529 1.111 4.006 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.700 -0.125 2.180 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.146 -0.193 3.167 1.00 0.00 H new ATOM 0 HG CYS A 12 2.078 -2.515 3.158 1.00 0.00 H new ATOM 145 N ASP A 13 2.207 0.799 6.333 1.00 0.00 N ATOM 146 CA ASP A 13 2.469 0.778 7.777 1.00 0.00 C ATOM 147 C ASP A 13 3.185 -0.511 8.235 1.00 0.00 C ATOM 148 O ASP A 13 3.653 -0.597 9.373 1.00 0.00 O ATOM 149 CB ASP A 13 1.139 0.990 8.518 1.00 0.00 C ATOM 150 CG ASP A 13 1.333 1.273 10.020 1.00 0.00 C ATOM 151 OD1 ASP A 13 1.995 2.284 10.365 1.00 0.00 O ATOM 152 OD2 ASP A 13 0.783 0.524 10.863 1.00 0.00 O ATOM 0 H ASP A 13 1.272 0.470 6.092 1.00 0.00 H new ATOM 0 HA ASP A 13 3.157 1.588 8.020 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.603 1.822 8.062 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.515 0.104 8.397 1.00 0.00 H new ATOM 157 N TYR A 14 3.288 -1.508 7.347 1.00 0.00 N ATOM 158 CA TYR A 14 3.746 -2.870 7.656 1.00 0.00 C ATOM 159 C TYR A 14 5.018 -3.284 6.888 1.00 0.00 C ATOM 160 O TYR A 14 5.739 -4.178 7.340 1.00 0.00 O ATOM 161 CB TYR A 14 2.603 -3.847 7.348 1.00 0.00 C ATOM 162 CG TYR A 14 1.256 -3.507 7.967 1.00 0.00 C ATOM 163 CD1 TYR A 14 0.936 -3.963 9.260 1.00 0.00 C ATOM 164 CD2 TYR A 14 0.320 -2.744 7.239 1.00 0.00 C ATOM 165 CE1 TYR A 14 -0.317 -3.656 9.828 1.00 0.00 C ATOM 166 CE2 TYR A 14 -0.931 -2.432 7.803 1.00 0.00 C ATOM 167 CZ TYR A 14 -1.254 -2.888 9.100 1.00 0.00 C ATOM 168 OH TYR A 14 -2.468 -2.584 9.638 1.00 0.00 O ATOM 0 H TYR A 14 3.048 -1.386 6.363 1.00 0.00 H new ATOM 0 HA TYR A 14 4.015 -2.895 8.712 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.480 -3.904 6.266 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.898 -4.840 7.688 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.652 -4.549 9.818 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.564 -2.398 6.245 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.561 -4.008 10.820 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.644 -1.844 7.244 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.984 -2.049 8.999 1.00 0.00 H new ATOM 178 N CYS A 15 5.299 -2.643 5.745 1.00 0.00 N ATOM 179 CA CYS A 15 6.491 -2.854 4.912 1.00 0.00 C ATOM 180 C CYS A 15 6.939 -1.549 4.213 1.00 0.00 C ATOM 181 O CYS A 15 6.361 -0.480 4.418 1.00 0.00 O ATOM 182 CB CYS A 15 6.227 -4.019 3.938 1.00 0.00 C ATOM 183 SG CYS A 15 5.083 -3.560 2.616 1.00 0.00 S ATOM 0 H CYS A 15 4.676 -1.934 5.360 1.00 0.00 H new ATOM 0 HA CYS A 15 7.335 -3.136 5.542 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.171 -4.346 3.502 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.820 -4.866 4.490 1.00 0.00 H new ATOM 0 HG CYS A 15 4.095 -2.877 3.114 1.00 0.00 H new ATOM 188 N SER A 16 7.994 -1.625 3.396 1.00 0.00 N ATOM 189 CA SER A 16 8.617 -0.482 2.704 1.00 0.00 C ATOM 190 C SER A 16 7.984 -0.106 1.352 1.00 0.00 C ATOM 191 O SER A 16 8.621 0.515 0.493 1.00 0.00 O ATOM 192 CB SER A 16 10.136 -0.693 2.618 1.00 0.00 C ATOM 193 OG SER A 16 10.441 -1.910 1.948 1.00 0.00 O ATOM 0 H SER A 16 8.456 -2.510 3.188 1.00 0.00 H new ATOM 0 HA SER A 16 8.413 0.397 3.315 1.00 0.00 H new ATOM 0 HB2 SER A 16 10.594 0.143 2.089 1.00 0.00 H new ATOM 0 HB3 SER A 16 10.563 -0.708 3.621 1.00 0.00 H new ATOM 0 HG SER A 16 11.413 -2.024 1.903 1.00 0.00 H new ATOM 199 N PHE A 17 6.715 -0.465 1.158 1.00 0.00 N ATOM 200 CA PHE A 17 5.964 -0.235 -0.084 1.00 0.00 C ATOM 201 C PHE A 17 5.367 1.183 -0.186 1.00 0.00 C ATOM 202 O PHE A 17 4.808 1.723 0.775 1.00 0.00 O ATOM 203 CB PHE A 17 4.886 -1.318 -0.255 1.00 0.00 C ATOM 204 CG PHE A 17 4.095 -1.216 -1.547 1.00 0.00 C ATOM 205 CD1 PHE A 17 4.703 -1.537 -2.776 1.00 0.00 C ATOM 206 CD2 PHE A 17 2.755 -0.785 -1.527 1.00 0.00 C ATOM 207 CE1 PHE A 17 3.977 -1.420 -3.975 1.00 0.00 C ATOM 208 CE2 PHE A 17 2.028 -0.668 -2.727 1.00 0.00 C ATOM 209 CZ PHE A 17 2.641 -0.983 -3.951 1.00 0.00 C ATOM 0 H PHE A 17 6.164 -0.936 1.876 1.00 0.00 H new ATOM 0 HA PHE A 17 6.675 -0.307 -0.907 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.362 -2.298 -0.211 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.195 -1.261 0.586 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.729 -1.874 -2.798 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.282 -0.543 -0.587 1.00 0.00 H new ATOM 0 HE1 PHE A 17 4.447 -1.666 -4.916 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.000 -0.336 -2.706 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.086 -0.890 -4.873 1.00 0.00 H new ATOM 219 N THR A 18 5.446 1.754 -1.390 1.00 0.00 N ATOM 220 CA THR A 18 4.858 3.042 -1.808 1.00 0.00 C ATOM 221 C THR A 18 4.339 2.945 -3.249 1.00 0.00 C ATOM 222 O THR A 18 4.780 2.089 -4.022 1.00 0.00 O ATOM 223 CB THR A 18 5.871 4.201 -1.722 1.00 0.00 C ATOM 224 OG1 THR A 18 7.045 3.913 -2.455 1.00 0.00 O ATOM 225 CG2 THR A 18 6.286 4.519 -0.287 1.00 0.00 C ATOM 0 H THR A 18 5.954 1.305 -2.153 1.00 0.00 H new ATOM 0 HA THR A 18 4.038 3.252 -1.122 1.00 0.00 H new ATOM 0 HB THR A 18 5.357 5.064 -2.144 1.00 0.00 H new ATOM 0 HG1 THR A 18 7.668 4.666 -2.384 1.00 0.00 H new ATOM 0 HG21 THR A 18 7.000 5.343 -0.289 1.00 0.00 H new ATOM 0 HG22 THR A 18 5.407 4.802 0.292 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.748 3.640 0.162 1.00 0.00 H new ATOM 233 N CYS A 19 3.399 3.821 -3.631 1.00 0.00 N ATOM 234 CA CYS A 19 2.832 3.867 -4.985 1.00 0.00 C ATOM 235 C CYS A 19 2.510 5.307 -5.440 1.00 0.00 C ATOM 236 O CYS A 19 2.519 6.250 -4.640 1.00 0.00 O ATOM 237 CB CYS A 19 1.599 2.947 -5.023 1.00 0.00 C ATOM 238 SG CYS A 19 1.240 2.453 -6.736 1.00 0.00 S ATOM 0 H CYS A 19 3.008 4.523 -3.003 1.00 0.00 H new ATOM 0 HA CYS A 19 3.572 3.507 -5.700 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.776 2.063 -4.411 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.738 3.462 -4.597 1.00 0.00 H new ATOM 0 HG CYS A 19 0.690 1.275 -6.742 1.00 0.00 H new ATOM 244 N LEU A 20 2.219 5.480 -6.734 1.00 0.00 N ATOM 245 CA LEU A 20 1.859 6.762 -7.362 1.00 0.00 C ATOM 246 C LEU A 20 0.437 7.239 -6.989 1.00 0.00 C ATOM 247 O LEU A 20 0.155 8.437 -7.045 1.00 0.00 O ATOM 248 CB LEU A 20 2.042 6.591 -8.885 1.00 0.00 C ATOM 249 CG LEU A 20 1.843 7.862 -9.737 1.00 0.00 C ATOM 250 CD1 LEU A 20 2.819 8.981 -9.363 1.00 0.00 C ATOM 251 CD2 LEU A 20 2.060 7.523 -11.213 1.00 0.00 C ATOM 0 H LEU A 20 2.227 4.706 -7.398 1.00 0.00 H new ATOM 0 HA LEU A 20 2.512 7.551 -6.988 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.045 6.207 -9.070 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.341 5.831 -9.232 1.00 0.00 H new ATOM 0 HG LEU A 20 0.828 8.213 -9.549 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.634 9.851 -9.993 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.676 9.254 -8.317 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.842 8.636 -9.512 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.920 8.420 -11.817 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.073 7.145 -11.354 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.342 6.762 -11.521 1.00 0.00 H new ATOM 263 N SER A 21 -0.442 6.321 -6.571 1.00 0.00 N ATOM 264 CA SER A 21 -1.791 6.608 -6.057 1.00 0.00 C ATOM 265 C SER A 21 -2.114 5.752 -4.827 1.00 0.00 C ATOM 266 O SER A 21 -1.736 4.578 -4.753 1.00 0.00 O ATOM 267 CB SER A 21 -2.839 6.391 -7.155 1.00 0.00 C ATOM 268 OG SER A 21 -4.135 6.686 -6.659 1.00 0.00 O ATOM 0 H SER A 21 -0.229 5.324 -6.581 1.00 0.00 H new ATOM 0 HA SER A 21 -1.817 7.653 -5.750 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.616 7.027 -8.012 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.802 5.359 -7.505 1.00 0.00 H new ATOM 0 HG SER A 21 -4.796 6.546 -7.368 1.00 0.00 H new ATOM 274 N LYS A 22 -2.835 6.336 -3.859 1.00 0.00 N ATOM 275 CA LYS A 22 -3.166 5.702 -2.573 1.00 0.00 C ATOM 276 C LYS A 22 -4.131 4.515 -2.714 1.00 0.00 C ATOM 277 O LYS A 22 -4.108 3.624 -1.872 1.00 0.00 O ATOM 278 CB LYS A 22 -3.692 6.780 -1.603 1.00 0.00 C ATOM 279 CG LYS A 22 -3.703 6.307 -0.138 1.00 0.00 C ATOM 280 CD LYS A 22 -4.164 7.425 0.808 1.00 0.00 C ATOM 281 CE LYS A 22 -4.110 6.936 2.261 1.00 0.00 C ATOM 282 NZ LYS A 22 -4.605 7.970 3.203 1.00 0.00 N ATOM 0 H LYS A 22 -3.212 7.280 -3.949 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.256 5.266 -2.161 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.072 7.673 -1.688 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.702 7.065 -1.896 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.365 5.447 -0.037 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.704 5.976 0.147 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.527 8.301 0.686 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.179 7.731 0.556 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.710 6.032 2.364 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.085 6.669 2.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.554 7.606 4.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.017 8.824 3.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.591 8.206 2.972 1.00 0.00 H new ATOM 296 N GLY A 23 -4.917 4.437 -3.792 1.00 0.00 N ATOM 297 CA GLY A 23 -5.826 3.308 -4.050 1.00 0.00 C ATOM 298 C GLY A 23 -5.107 1.957 -4.185 1.00 0.00 C ATOM 299 O GLY A 23 -5.567 0.948 -3.642 1.00 0.00 O ATOM 0 H GLY A 23 -4.943 5.156 -4.515 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.552 3.244 -3.239 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.386 3.505 -4.964 1.00 0.00 H new ATOM 303 N HIS A 24 -3.930 1.943 -4.819 1.00 0.00 N ATOM 304 CA HIS A 24 -3.083 0.748 -4.943 1.00 0.00 C ATOM 305 C HIS A 24 -2.459 0.342 -3.597 1.00 0.00 C ATOM 306 O HIS A 24 -2.364 -0.843 -3.274 1.00 0.00 O ATOM 307 CB HIS A 24 -1.987 1.013 -5.984 1.00 0.00 C ATOM 308 CG HIS A 24 -2.503 1.442 -7.336 1.00 0.00 C ATOM 309 ND1 HIS A 24 -3.378 0.746 -8.144 1.00 0.00 N ATOM 310 CD2 HIS A 24 -2.186 2.601 -7.991 1.00 0.00 C ATOM 311 CE1 HIS A 24 -3.588 1.473 -9.255 1.00 0.00 C ATOM 312 NE2 HIS A 24 -2.882 2.618 -9.208 1.00 0.00 N ATOM 0 H HIS A 24 -3.533 2.769 -5.266 1.00 0.00 H new ATOM 0 HA HIS A 24 -3.709 -0.083 -5.267 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -1.319 1.785 -5.602 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -1.392 0.108 -6.106 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -1.516 3.369 -7.633 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -4.232 1.180 -10.070 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -2.858 3.352 -9.916 1.00 0.00 H new ATOM 320 N LEU A 25 -2.089 1.328 -2.772 1.00 0.00 N ATOM 321 CA LEU A 25 -1.588 1.117 -1.412 1.00 0.00 C ATOM 322 C LEU A 25 -2.690 0.625 -0.452 1.00 0.00 C ATOM 323 O LEU A 25 -2.435 -0.218 0.410 1.00 0.00 O ATOM 324 CB LEU A 25 -0.944 2.435 -0.952 1.00 0.00 C ATOM 325 CG LEU A 25 -0.442 2.423 0.498 1.00 0.00 C ATOM 326 CD1 LEU A 25 0.632 1.369 0.740 1.00 0.00 C ATOM 327 CD2 LEU A 25 0.146 3.790 0.820 1.00 0.00 C ATOM 0 H LEU A 25 -2.131 2.312 -3.037 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.844 0.321 -1.404 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.107 2.666 -1.611 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.671 3.239 -1.065 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.292 2.185 1.138 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.950 1.406 1.782 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.229 0.381 0.519 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.487 1.565 0.093 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.508 3.798 1.848 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.974 3.999 0.143 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.622 4.554 0.700 1.00 0.00 H new ATOM 339 N LYS A 26 -3.930 1.091 -0.632 1.00 0.00 N ATOM 340 CA LYS A 26 -5.102 0.639 0.128 1.00 0.00 C ATOM 341 C LYS A 26 -5.353 -0.850 -0.129 1.00 0.00 C ATOM 342 O LYS A 26 -5.343 -1.632 0.819 1.00 0.00 O ATOM 343 CB LYS A 26 -6.294 1.562 -0.199 1.00 0.00 C ATOM 344 CG LYS A 26 -7.465 1.517 0.799 1.00 0.00 C ATOM 345 CD LYS A 26 -8.379 0.291 0.649 1.00 0.00 C ATOM 346 CE LYS A 26 -9.666 0.428 1.477 1.00 0.00 C ATOM 347 NZ LYS A 26 -9.416 0.350 2.940 1.00 0.00 N ATOM 0 H LYS A 26 -4.152 1.807 -1.323 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.936 0.718 1.202 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.930 2.588 -0.258 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.672 1.300 -1.187 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.064 1.534 1.812 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.065 2.419 0.678 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.636 0.157 -0.402 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.840 -0.603 0.962 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -10.144 1.380 1.244 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -10.364 -0.358 1.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.285 0.599 3.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.129 -0.617 3.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.659 1.014 3.199 1.00 0.00 H new ATOM 361 N VAL A 27 -5.472 -1.272 -1.392 1.00 0.00 N ATOM 362 CA VAL A 27 -5.694 -2.694 -1.736 1.00 0.00 C ATOM 363 C VAL A 27 -4.493 -3.592 -1.384 1.00 0.00 C ATOM 364 O VAL A 27 -4.690 -4.753 -1.023 1.00 0.00 O ATOM 365 CB VAL A 27 -6.174 -2.855 -3.194 1.00 0.00 C ATOM 366 CG1 VAL A 27 -5.080 -2.619 -4.235 1.00 0.00 C ATOM 367 CG2 VAL A 27 -6.792 -4.235 -3.435 1.00 0.00 C ATOM 0 H VAL A 27 -5.419 -0.652 -2.201 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.505 -3.053 -1.102 1.00 0.00 H new ATOM 0 HB VAL A 27 -6.928 -2.078 -3.322 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.494 -2.750 -5.235 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.693 -1.605 -4.133 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -4.271 -3.333 -4.081 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -7.118 -4.311 -4.472 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -6.050 -5.007 -3.230 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.648 -4.371 -2.774 1.00 0.00 H new ATOM 377 N HIS A 28 -3.265 -3.058 -1.383 1.00 0.00 N ATOM 378 CA HIS A 28 -2.079 -3.745 -0.847 1.00 0.00 C ATOM 379 C HIS A 28 -2.279 -4.113 0.636 1.00 0.00 C ATOM 380 O HIS A 28 -2.118 -5.275 1.008 1.00 0.00 O ATOM 381 CB HIS A 28 -0.836 -2.865 -1.078 1.00 0.00 C ATOM 382 CG HIS A 28 0.410 -3.282 -0.331 1.00 0.00 C ATOM 383 ND1 HIS A 28 1.335 -4.207 -0.753 1.00 0.00 N ATOM 384 CD2 HIS A 28 0.887 -2.743 0.836 1.00 0.00 C ATOM 385 CE1 HIS A 28 2.341 -4.238 0.133 1.00 0.00 C ATOM 386 NE2 HIS A 28 2.111 -3.371 1.149 1.00 0.00 N ATOM 0 H HIS A 28 -3.063 -2.130 -1.756 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.927 -4.686 -1.375 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.612 -2.857 -2.145 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.081 -1.841 -0.796 1.00 0.00 H new ATOM 0 HD1 HIS A 28 1.268 -4.774 -1.598 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.407 -1.969 1.417 1.00 0.00 H new ATOM 0 HE1 HIS A 28 3.215 -4.867 0.049 1.00 0.00 H new ATOM 394 N ILE A 29 -2.715 -3.172 1.481 1.00 0.00 N ATOM 395 CA ILE A 29 -2.992 -3.437 2.905 1.00 0.00 C ATOM 396 C ILE A 29 -4.133 -4.459 3.076 1.00 0.00 C ATOM 397 O ILE A 29 -3.995 -5.397 3.866 1.00 0.00 O ATOM 398 CB ILE A 29 -3.236 -2.107 3.660 1.00 0.00 C ATOM 399 CG1 ILE A 29 -1.923 -1.286 3.706 1.00 0.00 C ATOM 400 CG2 ILE A 29 -3.758 -2.360 5.088 1.00 0.00 C ATOM 401 CD1 ILE A 29 -2.093 0.166 4.167 1.00 0.00 C ATOM 0 H ILE A 29 -2.887 -2.206 1.202 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.116 -3.900 3.358 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.999 -1.543 3.124 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -1.221 -1.785 4.374 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.474 -1.288 2.713 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.919 -1.406 5.591 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.699 -2.908 5.040 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.026 -2.945 5.645 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.123 0.663 4.168 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.767 0.687 3.487 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.510 0.182 5.174 1.00 0.00 H new ATOM 413 N GLU A 30 -5.214 -4.350 2.294 1.00 0.00 N ATOM 414 CA GLU A 30 -6.366 -5.273 2.363 1.00 0.00 C ATOM 415 C GLU A 30 -6.031 -6.742 2.034 1.00 0.00 C ATOM 416 O GLU A 30 -6.761 -7.635 2.472 1.00 0.00 O ATOM 417 CB GLU A 30 -7.489 -4.832 1.403 1.00 0.00 C ATOM 418 CG GLU A 30 -8.126 -3.464 1.683 1.00 0.00 C ATOM 419 CD GLU A 30 -8.785 -3.325 3.063 1.00 0.00 C ATOM 420 OE1 GLU A 30 -9.405 -4.282 3.577 1.00 0.00 O ATOM 421 OE2 GLU A 30 -8.701 -2.227 3.661 1.00 0.00 O ATOM 0 H GLU A 30 -5.320 -3.618 1.591 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.683 -5.224 3.405 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -7.088 -4.821 0.390 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -8.275 -5.587 1.427 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -7.359 -2.696 1.584 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -8.876 -3.266 0.917 1.00 0.00 H new ATOM 428 N ARG A 31 -4.961 -7.013 1.266 1.00 0.00 N ATOM 429 CA ARG A 31 -4.659 -8.353 0.720 1.00 0.00 C ATOM 430 C ARG A 31 -3.342 -8.943 1.220 1.00 0.00 C ATOM 431 O ARG A 31 -3.224 -10.166 1.310 1.00 0.00 O ATOM 432 CB ARG A 31 -4.688 -8.299 -0.819 1.00 0.00 C ATOM 433 CG ARG A 31 -6.090 -7.982 -1.366 1.00 0.00 C ATOM 434 CD ARG A 31 -6.112 -8.073 -2.898 1.00 0.00 C ATOM 435 NE ARG A 31 -7.452 -7.766 -3.441 1.00 0.00 N ATOM 436 CZ ARG A 31 -8.476 -8.593 -3.572 1.00 0.00 C ATOM 437 NH1 ARG A 31 -8.414 -9.846 -3.213 1.00 0.00 N ATOM 438 NH2 ARG A 31 -9.601 -8.171 -4.074 1.00 0.00 N ATOM 0 H ARG A 31 -4.275 -6.305 1.003 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.434 -9.026 1.087 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.985 -7.542 -1.167 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.352 -9.255 -1.220 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -6.815 -8.679 -0.946 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.390 -6.982 -1.052 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -5.382 -7.379 -3.315 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -5.814 -9.074 -3.208 1.00 0.00 H new ATOM 0 HE ARG A 31 -7.605 -6.806 -3.750 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -7.553 -10.220 -2.815 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -9.227 -10.451 -3.331 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -9.695 -7.199 -4.368 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -10.388 -8.813 -4.173 1.00 0.00 H new ATOM 452 N VAL A 32 -2.365 -8.098 1.556 1.00 0.00 N ATOM 453 CA VAL A 32 -1.012 -8.516 1.961 1.00 0.00 C ATOM 454 C VAL A 32 -0.840 -8.531 3.486 1.00 0.00 C ATOM 455 O VAL A 32 -0.121 -9.388 4.003 1.00 0.00 O ATOM 456 CB VAL A 32 0.052 -7.634 1.270 1.00 0.00 C ATOM 457 CG1 VAL A 32 1.482 -8.099 1.565 1.00 0.00 C ATOM 458 CG2 VAL A 32 -0.108 -7.655 -0.260 1.00 0.00 C ATOM 0 H VAL A 32 -2.489 -7.086 1.556 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.868 -9.545 1.630 1.00 0.00 H new ATOM 0 HB VAL A 32 -0.107 -6.633 1.670 1.00 0.00 H new ATOM 0 HG11 VAL A 32 2.190 -7.445 1.055 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.662 -8.062 2.639 1.00 0.00 H new ATOM 0 HG13 VAL A 32 1.613 -9.121 1.210 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.656 -7.024 -0.714 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.002 -8.677 -0.623 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -1.095 -7.279 -0.528 1.00 0.00 H new ATOM 468 N HIS A 33 -1.503 -7.622 4.216 1.00 0.00 N ATOM 469 CA HIS A 33 -1.251 -7.403 5.653 1.00 0.00 C ATOM 470 C HIS A 33 -2.441 -7.700 6.581 1.00 0.00 C ATOM 471 O HIS A 33 -2.219 -8.098 7.730 1.00 0.00 O ATOM 472 CB HIS A 33 -0.704 -5.984 5.847 1.00 0.00 C ATOM 473 CG HIS A 33 0.585 -5.755 5.098 1.00 0.00 C ATOM 474 ND1 HIS A 33 1.743 -6.493 5.215 1.00 0.00 N ATOM 475 CD2 HIS A 33 0.821 -4.791 4.160 1.00 0.00 C ATOM 476 CE1 HIS A 33 2.660 -5.985 4.380 1.00 0.00 C ATOM 477 NE2 HIS A 33 2.155 -4.919 3.717 1.00 0.00 N ATOM 0 H HIS A 33 -2.228 -7.018 3.830 1.00 0.00 H new ATOM 0 HA HIS A 33 -0.509 -8.140 5.961 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.449 -5.262 5.512 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -0.540 -5.803 6.909 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.108 -4.056 3.816 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.660 -6.372 4.254 1.00 0.00 H new ATOM 0 HE2 HIS A 33 2.638 -4.330 3.038 1.00 0.00 H new