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 139:sc= 2.06 USER MOD Set 1.2: A 15 CYS SG : rot -43:sc= 1.14 USER MOD Set 1.3: A 28 HIS : no HE2:sc= 0.82 K(o=4.4,f=-2.3) USER MOD Set 1.4: A 33 HIS : no HD1:sc= 0.349 K(o=4.4,f=-2.6) 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 19 CYS SG : rot 96:sc= 0.416 USER MOD Single : A 21 SER OG : rot 180:sc= 0.00496 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HE2:sc= 0.453 K(o=0.45,f=-2.3!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 125 N ALA A 11 2.906 5.581 1.451 1.00 0.00 N ATOM 126 CA ALA A 11 3.720 4.502 2.019 1.00 0.00 C ATOM 127 C ALA A 11 2.905 3.539 2.903 1.00 0.00 C ATOM 128 O ALA A 11 1.956 3.948 3.580 1.00 0.00 O ATOM 129 CB ALA A 11 4.882 5.127 2.800 1.00 0.00 C ATOM 0 HA ALA A 11 4.104 3.892 1.201 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.498 4.337 3.230 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.488 5.734 2.127 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.487 5.755 3.599 1.00 0.00 H new ATOM 135 N CYS A 12 3.311 2.267 2.921 1.00 0.00 N ATOM 136 CA CYS A 12 2.758 1.225 3.782 1.00 0.00 C ATOM 137 C CYS A 12 3.087 1.470 5.269 1.00 0.00 C ATOM 138 O CYS A 12 4.148 1.994 5.626 1.00 0.00 O ATOM 139 CB CYS A 12 3.257 -0.121 3.249 1.00 0.00 C ATOM 140 SG CYS A 12 2.550 -1.514 4.180 1.00 0.00 S ATOM 0 H CYS A 12 4.058 1.926 2.316 1.00 0.00 H new ATOM 0 HA CYS A 12 1.668 1.233 3.751 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.994 -0.216 2.196 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.345 -0.156 3.310 1.00 0.00 H new ATOM 0 HG CYS A 12 2.217 -2.462 3.356 1.00 0.00 H new ATOM 145 N ASP A 13 2.154 1.086 6.142 1.00 0.00 N ATOM 146 CA ASP A 13 2.290 1.169 7.603 1.00 0.00 C ATOM 147 C ASP A 13 2.978 -0.074 8.210 1.00 0.00 C ATOM 148 O ASP A 13 3.342 -0.071 9.390 1.00 0.00 O ATOM 149 CB ASP A 13 0.897 1.409 8.208 1.00 0.00 C ATOM 150 CG ASP A 13 0.955 1.803 9.697 1.00 0.00 C ATOM 151 OD1 ASP A 13 1.571 2.848 10.023 1.00 0.00 O ATOM 152 OD2 ASP A 13 0.341 1.107 10.541 1.00 0.00 O ATOM 0 H ASP A 13 1.258 0.698 5.848 1.00 0.00 H new ATOM 0 HA ASP A 13 2.946 2.004 7.849 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.393 2.196 7.648 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.297 0.505 8.099 1.00 0.00 H new ATOM 157 N TYR A 14 3.172 -1.132 7.410 1.00 0.00 N ATOM 158 CA TYR A 14 3.620 -2.458 7.860 1.00 0.00 C ATOM 159 C TYR A 14 4.942 -2.925 7.217 1.00 0.00 C ATOM 160 O TYR A 14 5.641 -3.755 7.807 1.00 0.00 O ATOM 161 CB TYR A 14 2.511 -3.480 7.564 1.00 0.00 C ATOM 162 CG TYR A 14 1.125 -3.137 8.085 1.00 0.00 C ATOM 163 CD1 TYR A 14 0.740 -3.528 9.382 1.00 0.00 C ATOM 164 CD2 TYR A 14 0.214 -2.446 7.260 1.00 0.00 C ATOM 165 CE1 TYR A 14 -0.554 -3.231 9.855 1.00 0.00 C ATOM 166 CE2 TYR A 14 -1.078 -2.143 7.731 1.00 0.00 C ATOM 167 CZ TYR A 14 -1.466 -2.536 9.030 1.00 0.00 C ATOM 168 OH TYR A 14 -2.721 -2.246 9.476 1.00 0.00 O ATOM 0 H TYR A 14 3.017 -1.088 6.403 1.00 0.00 H new ATOM 0 HA TYR A 14 3.818 -2.381 8.929 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.448 -3.613 6.484 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.808 -4.440 7.987 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.437 -4.056 10.015 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.508 -2.148 6.264 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.848 -3.535 10.849 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.772 -1.610 7.098 1.00 0.00 H new ATOM 0 HH TYR A 14 -3.213 -1.764 8.779 1.00 0.00 H new ATOM 178 N CYS A 15 5.292 -2.411 6.029 1.00 0.00 N ATOM 179 CA CYS A 15 6.514 -2.745 5.285 1.00 0.00 C ATOM 180 C CYS A 15 7.069 -1.543 4.483 1.00 0.00 C ATOM 181 O CYS A 15 6.528 -0.435 4.534 1.00 0.00 O ATOM 182 CB CYS A 15 6.248 -3.993 4.417 1.00 0.00 C ATOM 183 SG CYS A 15 5.180 -3.637 3.001 1.00 0.00 S ATOM 0 H CYS A 15 4.711 -1.727 5.543 1.00 0.00 H new ATOM 0 HA CYS A 15 7.308 -2.985 5.992 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.197 -4.393 4.061 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.787 -4.767 5.031 1.00 0.00 H new ATOM 0 HG CYS A 15 4.203 -2.866 3.377 1.00 0.00 H new ATOM 188 N SER A 16 8.167 -1.750 3.748 1.00 0.00 N ATOM 189 CA SER A 16 8.902 -0.705 3.007 1.00 0.00 C ATOM 190 C SER A 16 8.357 -0.412 1.596 1.00 0.00 C ATOM 191 O SER A 16 9.091 0.020 0.703 1.00 0.00 O ATOM 192 CB SER A 16 10.408 -1.015 2.985 1.00 0.00 C ATOM 193 OG SER A 16 10.906 -1.221 4.301 1.00 0.00 O ATOM 0 H SER A 16 8.586 -2.675 3.646 1.00 0.00 H new ATOM 0 HA SER A 16 8.737 0.221 3.559 1.00 0.00 H new ATOM 0 HB2 SER A 16 10.591 -1.903 2.380 1.00 0.00 H new ATOM 0 HB3 SER A 16 10.945 -0.192 2.514 1.00 0.00 H new ATOM 0 HG SER A 16 11.865 -1.418 4.261 1.00 0.00 H new ATOM 199 N PHE A 17 7.064 -0.654 1.384 1.00 0.00 N ATOM 200 CA PHE A 17 6.356 -0.431 0.117 1.00 0.00 C ATOM 201 C PHE A 17 5.867 1.022 -0.040 1.00 0.00 C ATOM 202 O PHE A 17 5.398 1.636 0.923 1.00 0.00 O ATOM 203 CB PHE A 17 5.196 -1.431 0.008 1.00 0.00 C ATOM 204 CG PHE A 17 4.345 -1.272 -1.238 1.00 0.00 C ATOM 205 CD1 PHE A 17 4.812 -1.756 -2.475 1.00 0.00 C ATOM 206 CD2 PHE A 17 3.098 -0.619 -1.168 1.00 0.00 C ATOM 207 CE1 PHE A 17 4.040 -1.580 -3.637 1.00 0.00 C ATOM 208 CE2 PHE A 17 2.324 -0.451 -2.330 1.00 0.00 C ATOM 209 CZ PHE A 17 2.798 -0.925 -3.564 1.00 0.00 C ATOM 0 H PHE A 17 6.456 -1.024 2.114 1.00 0.00 H new ATOM 0 HA PHE A 17 7.057 -0.597 -0.701 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.601 -2.443 0.029 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.558 -1.325 0.885 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.764 -2.263 -2.531 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.736 -0.247 -0.221 1.00 0.00 H new ATOM 0 HE1 PHE A 17 4.401 -1.948 -4.586 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.365 0.043 -2.273 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.208 -0.786 -4.458 1.00 0.00 H new ATOM 219 N THR A 18 5.928 1.552 -1.267 1.00 0.00 N ATOM 220 CA THR A 18 5.401 2.878 -1.648 1.00 0.00 C ATOM 221 C THR A 18 4.680 2.846 -3.002 1.00 0.00 C ATOM 222 O THR A 18 5.024 2.054 -3.886 1.00 0.00 O ATOM 223 CB THR A 18 6.494 3.965 -1.686 1.00 0.00 C ATOM 224 OG1 THR A 18 7.524 3.626 -2.593 1.00 0.00 O ATOM 225 CG2 THR A 18 7.148 4.205 -0.326 1.00 0.00 C ATOM 0 H THR A 18 6.358 1.059 -2.050 1.00 0.00 H new ATOM 0 HA THR A 18 4.685 3.135 -0.868 1.00 0.00 H new ATOM 0 HB THR A 18 5.978 4.872 -2.001 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.202 4.334 -2.598 1.00 0.00 H new ATOM 0 HG21 THR A 18 7.908 4.981 -0.420 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.391 4.523 0.391 1.00 0.00 H new ATOM 0 HG23 THR A 18 7.612 3.282 0.022 1.00 0.00 H new ATOM 233 N CYS A 19 3.677 3.713 -3.179 1.00 0.00 N ATOM 234 CA CYS A 19 2.878 3.825 -4.408 1.00 0.00 C ATOM 235 C CYS A 19 2.273 5.231 -4.600 1.00 0.00 C ATOM 236 O CYS A 19 2.012 5.954 -3.638 1.00 0.00 O ATOM 237 CB CYS A 19 1.793 2.732 -4.408 1.00 0.00 C ATOM 238 SG CYS A 19 0.719 2.853 -2.945 1.00 0.00 S ATOM 0 H CYS A 19 3.390 4.373 -2.456 1.00 0.00 H new ATOM 0 HA CYS A 19 3.541 3.675 -5.260 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.189 2.818 -5.311 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.265 1.750 -4.433 1.00 0.00 H new ATOM 0 HG CYS A 19 -0.351 3.526 -3.247 1.00 0.00 H new ATOM 244 N LEU A 20 2.026 5.624 -5.854 1.00 0.00 N ATOM 245 CA LEU A 20 1.510 6.958 -6.209 1.00 0.00 C ATOM 246 C LEU A 20 -0.009 7.117 -5.981 1.00 0.00 C ATOM 247 O LEU A 20 -0.510 8.240 -5.920 1.00 0.00 O ATOM 248 CB LEU A 20 1.936 7.245 -7.665 1.00 0.00 C ATOM 249 CG LEU A 20 1.687 8.679 -8.178 1.00 0.00 C ATOM 250 CD1 LEU A 20 2.425 9.741 -7.359 1.00 0.00 C ATOM 251 CD2 LEU A 20 2.166 8.788 -9.627 1.00 0.00 C ATOM 0 H LEU A 20 2.179 5.021 -6.662 1.00 0.00 H new ATOM 0 HA LEU A 20 1.942 7.702 -5.540 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.000 7.027 -7.760 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.409 6.551 -8.319 1.00 0.00 H new ATOM 0 HG LEU A 20 0.616 8.863 -8.089 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.211 10.729 -7.767 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.092 9.697 -6.322 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.498 9.554 -7.404 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.992 9.800 -9.993 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.231 8.563 -9.676 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.617 8.079 -10.246 1.00 0.00 H new ATOM 263 N SER A 21 -0.742 6.008 -5.828 1.00 0.00 N ATOM 264 CA SER A 21 -2.195 5.976 -5.601 1.00 0.00 C ATOM 265 C SER A 21 -2.553 5.517 -4.185 1.00 0.00 C ATOM 266 O SER A 21 -2.039 4.509 -3.693 1.00 0.00 O ATOM 267 CB SER A 21 -2.862 5.082 -6.652 1.00 0.00 C ATOM 268 OG SER A 21 -4.230 4.868 -6.336 1.00 0.00 O ATOM 0 H SER A 21 -0.328 5.076 -5.860 1.00 0.00 H new ATOM 0 HA SER A 21 -2.572 6.994 -5.701 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.779 5.545 -7.635 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.342 4.125 -6.705 1.00 0.00 H new ATOM 0 HG SER A 21 -4.638 4.297 -7.020 1.00 0.00 H new ATOM 274 N LYS A 22 -3.499 6.221 -3.550 1.00 0.00 N ATOM 275 CA LYS A 22 -4.105 5.822 -2.268 1.00 0.00 C ATOM 276 C LYS A 22 -4.954 4.553 -2.416 1.00 0.00 C ATOM 277 O LYS A 22 -4.985 3.728 -1.504 1.00 0.00 O ATOM 278 CB LYS A 22 -4.925 7.009 -1.723 1.00 0.00 C ATOM 279 CG LYS A 22 -5.572 6.776 -0.344 1.00 0.00 C ATOM 280 CD LYS A 22 -4.591 6.433 0.792 1.00 0.00 C ATOM 281 CE LYS A 22 -3.491 7.484 1.019 1.00 0.00 C ATOM 282 NZ LYS A 22 -4.036 8.774 1.523 1.00 0.00 N ATOM 0 H LYS A 22 -3.872 7.097 -3.916 1.00 0.00 H new ATOM 0 HA LYS A 22 -3.320 5.574 -1.554 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.275 7.881 -1.660 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.710 7.248 -2.440 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -6.127 7.672 -0.065 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.297 5.967 -0.433 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.154 6.308 1.717 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.121 5.474 0.573 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.763 7.097 1.732 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.959 7.658 0.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.257 9.450 1.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.711 9.159 0.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.521 8.616 2.429 1.00 0.00 H new ATOM 296 N GLY A 23 -5.575 4.349 -3.580 1.00 0.00 N ATOM 297 CA GLY A 23 -6.275 3.107 -3.923 1.00 0.00 C ATOM 298 C GLY A 23 -5.322 1.910 -3.994 1.00 0.00 C ATOM 299 O GLY A 23 -5.631 0.845 -3.460 1.00 0.00 O ATOM 0 H GLY A 23 -5.607 5.050 -4.321 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.049 2.910 -3.181 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.777 3.228 -4.883 1.00 0.00 H new ATOM 303 N HIS A 24 -4.120 2.095 -4.551 1.00 0.00 N ATOM 304 CA HIS A 24 -3.091 1.050 -4.573 1.00 0.00 C ATOM 305 C HIS A 24 -2.574 0.723 -3.159 1.00 0.00 C ATOM 306 O HIS A 24 -2.357 -0.452 -2.852 1.00 0.00 O ATOM 307 CB HIS A 24 -1.961 1.449 -5.535 1.00 0.00 C ATOM 308 CG HIS A 24 -1.023 0.323 -5.916 1.00 0.00 C ATOM 309 ND1 HIS A 24 -0.799 -0.847 -5.222 1.00 0.00 N ATOM 310 CD2 HIS A 24 -0.263 0.260 -7.053 1.00 0.00 C ATOM 311 CE1 HIS A 24 0.061 -1.601 -5.926 1.00 0.00 C ATOM 312 NE2 HIS A 24 0.425 -0.963 -7.054 1.00 0.00 N ATOM 0 H HIS A 24 -3.835 2.967 -4.996 1.00 0.00 H new ATOM 0 HA HIS A 24 -3.539 0.129 -4.945 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -2.404 1.857 -6.444 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -1.379 2.249 -5.077 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -1.216 -1.098 -4.325 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.203 1.021 -7.817 1.00 0.00 H new ATOM 0 HE1 HIS A 24 0.410 -2.579 -5.630 1.00 0.00 H new ATOM 320 N LEU A 25 -2.452 1.717 -2.269 1.00 0.00 N ATOM 321 CA LEU A 25 -2.106 1.490 -0.859 1.00 0.00 C ATOM 322 C LEU A 25 -3.204 0.702 -0.121 1.00 0.00 C ATOM 323 O LEU A 25 -2.900 -0.257 0.591 1.00 0.00 O ATOM 324 CB LEU A 25 -1.812 2.839 -0.173 1.00 0.00 C ATOM 325 CG LEU A 25 -1.484 2.718 1.328 1.00 0.00 C ATOM 326 CD1 LEU A 25 -0.286 1.811 1.604 1.00 0.00 C ATOM 327 CD2 LEU A 25 -1.163 4.093 1.905 1.00 0.00 C ATOM 0 H LEU A 25 -2.590 2.700 -2.505 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.207 0.876 -0.817 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.975 3.319 -0.680 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.675 3.493 -0.295 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.366 2.282 1.796 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.104 1.765 2.678 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.494 0.809 1.228 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.596 2.211 1.103 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.933 3.998 2.966 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.304 4.515 1.384 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.023 4.751 1.778 1.00 0.00 H new ATOM 339 N LYS A 26 -4.479 1.052 -0.328 1.00 0.00 N ATOM 340 CA LYS A 26 -5.624 0.313 0.232 1.00 0.00 C ATOM 341 C LYS A 26 -5.644 -1.142 -0.244 1.00 0.00 C ATOM 342 O LYS A 26 -5.765 -2.042 0.584 1.00 0.00 O ATOM 343 CB LYS A 26 -6.938 1.038 -0.106 1.00 0.00 C ATOM 344 CG LYS A 26 -7.127 2.305 0.745 1.00 0.00 C ATOM 345 CD LYS A 26 -8.361 3.094 0.281 1.00 0.00 C ATOM 346 CE LYS A 26 -8.601 4.360 1.116 1.00 0.00 C ATOM 347 NZ LYS A 26 -9.085 4.053 2.489 1.00 0.00 N ATOM 0 H LYS A 26 -4.750 1.859 -0.891 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.517 0.286 1.316 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.944 1.306 -1.163 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.778 0.363 0.056 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.238 2.031 1.794 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.239 2.933 0.672 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.238 3.372 -0.766 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.241 2.453 0.339 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.674 4.930 1.180 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.330 4.992 0.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.232 4.940 3.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.983 3.532 2.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.379 3.472 2.984 1.00 0.00 H new ATOM 361 N VAL A 27 -5.440 -1.388 -1.542 1.00 0.00 N ATOM 362 CA VAL A 27 -5.353 -2.746 -2.122 1.00 0.00 C ATOM 363 C VAL A 27 -4.146 -3.525 -1.583 1.00 0.00 C ATOM 364 O VAL A 27 -4.281 -4.708 -1.276 1.00 0.00 O ATOM 365 CB VAL A 27 -5.350 -2.673 -3.665 1.00 0.00 C ATOM 366 CG1 VAL A 27 -5.039 -4.016 -4.341 1.00 0.00 C ATOM 367 CG2 VAL A 27 -6.728 -2.233 -4.180 1.00 0.00 C ATOM 0 H VAL A 27 -5.328 -0.646 -2.233 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.238 -3.301 -1.812 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.566 -1.958 -3.916 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.054 -3.890 -5.424 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.053 -4.361 -4.029 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.789 -4.752 -4.051 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -6.711 -2.186 -5.269 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.483 -2.951 -3.859 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -6.970 -1.249 -3.778 1.00 0.00 H new ATOM 377 N HIS A 28 -2.989 -2.877 -1.396 1.00 0.00 N ATOM 378 CA HIS A 28 -1.807 -3.492 -0.778 1.00 0.00 C ATOM 379 C HIS A 28 -2.104 -3.952 0.659 1.00 0.00 C ATOM 380 O HIS A 28 -1.919 -5.125 0.985 1.00 0.00 O ATOM 381 CB HIS A 28 -0.623 -2.510 -0.837 1.00 0.00 C ATOM 382 CG HIS A 28 0.613 -2.999 -0.122 1.00 0.00 C ATOM 383 ND1 HIS A 28 1.530 -3.901 -0.608 1.00 0.00 N ATOM 384 CD2 HIS A 28 1.042 -2.621 1.122 1.00 0.00 C ATOM 385 CE1 HIS A 28 2.487 -4.074 0.315 1.00 0.00 C ATOM 386 NE2 HIS A 28 2.232 -3.324 1.414 1.00 0.00 N ATOM 0 H HIS A 28 -2.846 -1.905 -1.671 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.537 -4.386 -1.339 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.375 -2.318 -1.881 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.930 -1.559 -0.402 1.00 0.00 H new ATOM 0 HD1 HIS A 28 1.489 -4.361 -1.517 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.554 -1.907 1.769 1.00 0.00 H new ATOM 0 HE1 HIS A 28 3.343 -4.722 0.198 1.00 0.00 H new ATOM 394 N ILE A 29 -2.632 -3.068 1.513 1.00 0.00 N ATOM 395 CA ILE A 29 -2.972 -3.404 2.907 1.00 0.00 C ATOM 396 C ILE A 29 -4.037 -4.510 2.959 1.00 0.00 C ATOM 397 O ILE A 29 -3.850 -5.500 3.663 1.00 0.00 O ATOM 398 CB ILE A 29 -3.379 -2.128 3.684 1.00 0.00 C ATOM 399 CG1 ILE A 29 -2.152 -1.193 3.831 1.00 0.00 C ATOM 400 CG2 ILE A 29 -3.951 -2.482 5.073 1.00 0.00 C ATOM 401 CD1 ILE A 29 -2.481 0.205 4.370 1.00 0.00 C ATOM 0 H ILE A 29 -2.837 -2.101 1.262 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.091 -3.808 3.405 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.159 -1.615 3.122 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -1.429 -1.665 4.496 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.670 -1.090 2.859 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.228 -1.567 5.596 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.832 -3.113 4.954 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.197 -3.016 5.651 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.566 0.792 4.441 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.179 0.700 3.695 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.933 0.117 5.358 1.00 0.00 H new ATOM 413 N GLU A 30 -5.105 -4.398 2.165 1.00 0.00 N ATOM 414 CA GLU A 30 -6.256 -5.315 2.153 1.00 0.00 C ATOM 415 C GLU A 30 -5.937 -6.743 1.660 1.00 0.00 C ATOM 416 O GLU A 30 -6.734 -7.655 1.895 1.00 0.00 O ATOM 417 CB GLU A 30 -7.369 -4.657 1.315 1.00 0.00 C ATOM 418 CG GLU A 30 -8.724 -5.375 1.357 1.00 0.00 C ATOM 419 CD GLU A 30 -9.827 -4.503 0.726 1.00 0.00 C ATOM 420 OE1 GLU A 30 -9.961 -4.492 -0.522 1.00 0.00 O ATOM 421 OE2 GLU A 30 -10.574 -3.827 1.476 1.00 0.00 O ATOM 0 H GLU A 30 -5.199 -3.641 1.488 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.577 -5.466 3.184 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -7.507 -3.633 1.662 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.037 -4.600 0.278 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -8.655 -6.323 0.824 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -8.985 -5.608 2.389 1.00 0.00 H new ATOM 428 N ARG A 31 -4.783 -6.960 1.005 1.00 0.00 N ATOM 429 CA ARG A 31 -4.380 -8.263 0.437 1.00 0.00 C ATOM 430 C ARG A 31 -3.092 -8.835 1.032 1.00 0.00 C ATOM 431 O ARG A 31 -2.922 -10.055 1.013 1.00 0.00 O ATOM 432 CB ARG A 31 -4.266 -8.145 -1.094 1.00 0.00 C ATOM 433 CG ARG A 31 -5.616 -7.834 -1.764 1.00 0.00 C ATOM 434 CD ARG A 31 -5.491 -7.715 -3.287 1.00 0.00 C ATOM 435 NE ARG A 31 -5.203 -9.015 -3.930 1.00 0.00 N ATOM 436 CZ ARG A 31 -4.965 -9.223 -5.213 1.00 0.00 C ATOM 437 NH1 ARG A 31 -4.954 -8.255 -6.085 1.00 0.00 N ATOM 438 NH2 ARG A 31 -4.731 -10.427 -5.652 1.00 0.00 N ATOM 0 H ARG A 31 -4.092 -6.225 0.852 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.162 -8.974 0.705 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.552 -7.360 -1.342 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.870 -9.076 -1.498 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -6.331 -8.620 -1.520 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.015 -6.904 -1.360 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -6.416 -7.308 -3.694 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -4.698 -7.008 -3.530 1.00 0.00 H new ATOM 0 HE ARG A 31 -5.186 -9.834 -3.322 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -5.133 -7.297 -5.785 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.766 -8.456 -7.067 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -4.731 -11.215 -5.004 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -4.548 -10.582 -6.643 1.00 0.00 H new ATOM 452 N VAL A 32 -2.190 -7.989 1.540 1.00 0.00 N ATOM 453 CA VAL A 32 -0.854 -8.396 2.023 1.00 0.00 C ATOM 454 C VAL A 32 -0.770 -8.434 3.555 1.00 0.00 C ATOM 455 O VAL A 32 -0.179 -9.364 4.108 1.00 0.00 O ATOM 456 CB VAL A 32 0.243 -7.490 1.420 1.00 0.00 C ATOM 457 CG1 VAL A 32 1.652 -7.940 1.820 1.00 0.00 C ATOM 458 CG2 VAL A 32 0.195 -7.492 -0.117 1.00 0.00 C ATOM 0 H VAL A 32 -2.363 -6.988 1.631 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.684 -9.417 1.680 1.00 0.00 H new ATOM 0 HB VAL A 32 0.041 -6.494 1.814 1.00 0.00 H new ATOM 0 HG11 VAL A 32 2.388 -7.272 1.372 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.749 -7.911 2.905 1.00 0.00 H new ATOM 0 HG13 VAL A 32 1.823 -8.957 1.468 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.980 -6.844 -0.506 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.346 -8.507 -0.484 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.776 -7.126 -0.451 1.00 0.00 H new ATOM 468 N HIS A 33 -1.375 -7.462 4.247 1.00 0.00 N ATOM 469 CA HIS A 33 -1.298 -7.318 5.715 1.00 0.00 C ATOM 470 C HIS A 33 -2.632 -7.629 6.426 1.00 0.00 C ATOM 471 O HIS A 33 -2.646 -8.049 7.586 1.00 0.00 O ATOM 472 CB HIS A 33 -0.765 -5.917 6.041 1.00 0.00 C ATOM 473 CG HIS A 33 0.565 -5.641 5.379 1.00 0.00 C ATOM 474 ND1 HIS A 33 1.731 -6.347 5.569 1.00 0.00 N ATOM 475 CD2 HIS A 33 0.820 -4.695 4.426 1.00 0.00 C ATOM 476 CE1 HIS A 33 2.672 -5.842 4.757 1.00 0.00 C ATOM 477 NE2 HIS A 33 2.173 -4.807 4.039 1.00 0.00 N ATOM 0 H HIS A 33 -1.941 -6.740 3.801 1.00 0.00 H new ATOM 0 HA HIS A 33 -0.606 -8.065 6.105 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.491 -5.170 5.718 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -0.659 -5.813 7.121 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.108 -3.983 4.036 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.685 -6.209 4.686 1.00 0.00 H new ATOM 0 HE2 HIS A 33 2.671 -4.230 3.361 1.00 0.00 H new