USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=8 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 138:sc= 2.18 USER MOD Set 1.2: A 15 CYS SG : rot -42:sc= 1.19 USER MOD Set 1.3: A 28 HIS : no HE2:sc= 0.796 K(o=4.5,f=-2) USER MOD Set 1.4: A 33 HIS : no HD1:sc= 0.327 K(o=4.5,f=-2.5) 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 102:sc= 0.191 USER MOD Single : A 21 SER OG : rot 180:sc= 0.143 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 125 N ALA A 11 2.616 5.353 1.295 1.00 0.00 N ATOM 126 CA ALA A 11 3.490 4.353 1.915 1.00 0.00 C ATOM 127 C ALA A 11 2.725 3.389 2.841 1.00 0.00 C ATOM 128 O ALA A 11 1.796 3.796 3.547 1.00 0.00 O ATOM 129 CB ALA A 11 4.606 5.082 2.676 1.00 0.00 C ATOM 0 HA ALA A 11 3.918 3.732 1.128 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.265 4.351 3.143 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.179 5.696 1.981 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.167 5.718 3.445 1.00 0.00 H new ATOM 135 N CYS A 12 3.148 2.122 2.855 1.00 0.00 N ATOM 136 CA CYS A 12 2.610 1.065 3.707 1.00 0.00 C ATOM 137 C CYS A 12 2.887 1.330 5.203 1.00 0.00 C ATOM 138 O CYS A 12 3.917 1.896 5.583 1.00 0.00 O ATOM 139 CB CYS A 12 3.194 -0.258 3.205 1.00 0.00 C ATOM 140 SG CYS A 12 2.507 -1.692 4.093 1.00 0.00 S ATOM 0 H CYS A 12 3.902 1.795 2.250 1.00 0.00 H new ATOM 0 HA CYS A 12 1.523 1.029 3.640 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.992 -0.362 2.139 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.277 -0.244 3.324 1.00 0.00 H new ATOM 0 HG CYS A 12 2.262 -2.649 3.248 1.00 0.00 H new ATOM 145 N ASP A 13 1.953 0.907 6.055 1.00 0.00 N ATOM 146 CA ASP A 13 2.060 0.987 7.519 1.00 0.00 C ATOM 147 C ASP A 13 2.750 -0.251 8.135 1.00 0.00 C ATOM 148 O ASP A 13 3.070 -0.256 9.326 1.00 0.00 O ATOM 149 CB ASP A 13 0.657 1.219 8.100 1.00 0.00 C ATOM 150 CG ASP A 13 0.691 1.631 9.585 1.00 0.00 C ATOM 151 OD1 ASP A 13 1.302 2.678 9.910 1.00 0.00 O ATOM 152 OD2 ASP A 13 0.063 0.943 10.426 1.00 0.00 O ATOM 0 H ASP A 13 1.077 0.488 5.742 1.00 0.00 H new ATOM 0 HA ASP A 13 2.703 1.827 7.780 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.153 1.994 7.523 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.068 0.308 7.993 1.00 0.00 H new ATOM 157 N TYR A 14 2.994 -1.295 7.330 1.00 0.00 N ATOM 158 CA TYR A 14 3.444 -2.620 7.782 1.00 0.00 C ATOM 159 C TYR A 14 4.787 -3.071 7.167 1.00 0.00 C ATOM 160 O TYR A 14 5.467 -3.916 7.756 1.00 0.00 O ATOM 161 CB TYR A 14 2.344 -3.647 7.466 1.00 0.00 C ATOM 162 CG TYR A 14 0.951 -3.306 7.975 1.00 0.00 C ATOM 163 CD1 TYR A 14 0.565 -3.675 9.278 1.00 0.00 C ATOM 164 CD2 TYR A 14 0.041 -2.627 7.139 1.00 0.00 C ATOM 165 CE1 TYR A 14 -0.729 -3.366 9.747 1.00 0.00 C ATOM 166 CE2 TYR A 14 -1.250 -2.312 7.607 1.00 0.00 C ATOM 167 CZ TYR A 14 -1.640 -2.680 8.913 1.00 0.00 C ATOM 168 OH TYR A 14 -2.887 -2.363 9.364 1.00 0.00 O ATOM 0 H TYR A 14 2.881 -1.240 6.318 1.00 0.00 H new ATOM 0 HA TYR A 14 3.623 -2.551 8.855 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.293 -3.775 6.385 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.639 -4.608 7.888 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.261 -4.195 9.919 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.334 -2.348 6.138 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.024 -3.654 10.745 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.943 -1.788 6.965 1.00 0.00 H new ATOM 0 HH TYR A 14 -3.380 -1.892 8.660 1.00 0.00 H new ATOM 178 N CYS A 15 5.177 -2.523 6.008 1.00 0.00 N ATOM 179 CA CYS A 15 6.442 -2.804 5.312 1.00 0.00 C ATOM 180 C CYS A 15 6.979 -1.574 4.541 1.00 0.00 C ATOM 181 O CYS A 15 6.415 -0.479 4.608 1.00 0.00 O ATOM 182 CB CYS A 15 6.261 -4.052 4.421 1.00 0.00 C ATOM 183 SG CYS A 15 5.236 -3.714 2.966 1.00 0.00 S ATOM 0 H CYS A 15 4.599 -1.846 5.510 1.00 0.00 H new ATOM 0 HA CYS A 15 7.214 -3.021 6.050 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.239 -4.411 4.099 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.805 -4.851 5.006 1.00 0.00 H new ATOM 0 HG CYS A 15 4.221 -2.980 3.312 1.00 0.00 H new ATOM 188 N SER A 16 8.089 -1.747 3.816 1.00 0.00 N ATOM 189 CA SER A 16 8.802 -0.678 3.084 1.00 0.00 C ATOM 190 C SER A 16 8.281 -0.415 1.658 1.00 0.00 C ATOM 191 O SER A 16 9.012 0.068 0.790 1.00 0.00 O ATOM 192 CB SER A 16 10.319 -0.921 3.105 1.00 0.00 C ATOM 193 OG SER A 16 10.791 -1.093 4.435 1.00 0.00 O ATOM 0 H SER A 16 8.535 -2.659 3.715 1.00 0.00 H new ATOM 0 HA SER A 16 8.585 0.243 3.625 1.00 0.00 H new ATOM 0 HB2 SER A 16 10.557 -1.805 2.514 1.00 0.00 H new ATOM 0 HB3 SER A 16 10.832 -0.079 2.640 1.00 0.00 H new ATOM 0 HG SER A 16 11.759 -1.248 4.421 1.00 0.00 H new ATOM 199 N PHE A 17 7.012 -0.734 1.409 1.00 0.00 N ATOM 200 CA PHE A 17 6.318 -0.513 0.132 1.00 0.00 C ATOM 201 C PHE A 17 5.837 0.940 -0.027 1.00 0.00 C ATOM 202 O PHE A 17 5.323 1.543 0.920 1.00 0.00 O ATOM 203 CB PHE A 17 5.152 -1.506 0.016 1.00 0.00 C ATOM 204 CG PHE A 17 4.258 -1.322 -1.200 1.00 0.00 C ATOM 205 CD1 PHE A 17 4.590 -1.938 -2.421 1.00 0.00 C ATOM 206 CD2 PHE A 17 3.083 -0.551 -1.105 1.00 0.00 C ATOM 207 CE1 PHE A 17 3.748 -1.790 -3.539 1.00 0.00 C ATOM 208 CE2 PHE A 17 2.239 -0.405 -2.222 1.00 0.00 C ATOM 209 CZ PHE A 17 2.571 -1.027 -3.437 1.00 0.00 C ATOM 0 H PHE A 17 6.414 -1.169 2.112 1.00 0.00 H new ATOM 0 HA PHE A 17 7.024 -0.687 -0.680 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.559 -2.517 -0.003 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.538 -1.426 0.913 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.493 -2.526 -2.500 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.829 -0.070 -0.172 1.00 0.00 H new ATOM 0 HE1 PHE A 17 4.006 -2.262 -4.475 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.337 0.184 -2.145 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.922 -0.919 -4.293 1.00 0.00 H new ATOM 219 N THR A 18 5.953 1.481 -1.244 1.00 0.00 N ATOM 220 CA THR A 18 5.445 2.809 -1.636 1.00 0.00 C ATOM 221 C THR A 18 4.744 2.775 -3.000 1.00 0.00 C ATOM 222 O THR A 18 5.055 1.941 -3.857 1.00 0.00 O ATOM 223 CB THR A 18 6.548 3.885 -1.654 1.00 0.00 C ATOM 224 OG1 THR A 18 7.605 3.519 -2.520 1.00 0.00 O ATOM 225 CG2 THR A 18 7.152 4.130 -0.270 1.00 0.00 C ATOM 0 H THR A 18 6.417 0.995 -2.011 1.00 0.00 H new ATOM 0 HA THR A 18 4.718 3.079 -0.870 1.00 0.00 H new ATOM 0 HB THR A 18 6.061 4.796 -2.002 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.290 4.220 -2.514 1.00 0.00 H new ATOM 0 HG21 THR A 18 7.923 4.897 -0.340 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.371 4.462 0.414 1.00 0.00 H new ATOM 0 HG23 THR A 18 7.592 3.206 0.104 1.00 0.00 H new ATOM 233 N CYS A 19 3.777 3.675 -3.204 1.00 0.00 N ATOM 234 CA CYS A 19 2.954 3.762 -4.416 1.00 0.00 C ATOM 235 C CYS A 19 2.421 5.186 -4.679 1.00 0.00 C ATOM 236 O CYS A 19 2.525 6.081 -3.837 1.00 0.00 O ATOM 237 CB CYS A 19 1.816 2.729 -4.317 1.00 0.00 C ATOM 238 SG CYS A 19 0.761 3.050 -2.874 1.00 0.00 S ATOM 0 H CYS A 19 3.538 4.384 -2.511 1.00 0.00 H new ATOM 0 HA CYS A 19 3.581 3.531 -5.277 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.214 2.759 -5.225 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.237 1.726 -4.247 1.00 0.00 H new ATOM 0 HG CYS A 19 -0.335 3.633 -3.259 1.00 0.00 H new ATOM 244 N LEU A 20 1.852 5.402 -5.870 1.00 0.00 N ATOM 245 CA LEU A 20 1.379 6.708 -6.362 1.00 0.00 C ATOM 246 C LEU A 20 -0.101 7.033 -6.062 1.00 0.00 C ATOM 247 O LEU A 20 -0.583 8.089 -6.473 1.00 0.00 O ATOM 248 CB LEU A 20 1.735 6.849 -7.858 1.00 0.00 C ATOM 249 CG LEU A 20 0.783 6.181 -8.875 1.00 0.00 C ATOM 250 CD1 LEU A 20 1.301 6.428 -10.291 1.00 0.00 C ATOM 251 CD2 LEU A 20 0.638 4.669 -8.686 1.00 0.00 C ATOM 0 H LEU A 20 1.701 4.650 -6.543 1.00 0.00 H new ATOM 0 HA LEU A 20 1.908 7.469 -5.788 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.790 7.912 -8.094 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.733 6.437 -8.008 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.197 6.629 -8.710 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.631 5.958 -11.011 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.343 7.500 -10.481 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.299 6.002 -10.393 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.046 4.272 -9.437 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.613 4.194 -8.796 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.244 4.463 -7.691 1.00 0.00 H new ATOM 263 N SER A 21 -0.830 6.148 -5.372 1.00 0.00 N ATOM 264 CA SER A 21 -2.270 6.300 -5.103 1.00 0.00 C ATOM 265 C SER A 21 -2.702 5.685 -3.767 1.00 0.00 C ATOM 266 O SER A 21 -2.273 4.587 -3.404 1.00 0.00 O ATOM 267 CB SER A 21 -3.068 5.660 -6.247 1.00 0.00 C ATOM 268 OG SER A 21 -4.459 5.669 -5.965 1.00 0.00 O ATOM 0 H SER A 21 -0.434 5.294 -4.979 1.00 0.00 H new ATOM 0 HA SER A 21 -2.474 7.369 -5.037 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.878 6.200 -7.174 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.731 4.635 -6.401 1.00 0.00 H new ATOM 0 HG SER A 21 -4.946 5.258 -6.709 1.00 0.00 H new ATOM 274 N LYS A 22 -3.644 6.345 -3.078 1.00 0.00 N ATOM 275 CA LYS A 22 -4.341 5.801 -1.898 1.00 0.00 C ATOM 276 C LYS A 22 -5.115 4.514 -2.208 1.00 0.00 C ATOM 277 O LYS A 22 -5.228 3.646 -1.343 1.00 0.00 O ATOM 278 CB LYS A 22 -5.253 6.878 -1.277 1.00 0.00 C ATOM 279 CG LYS A 22 -6.388 7.371 -2.193 1.00 0.00 C ATOM 280 CD LYS A 22 -7.197 8.486 -1.511 1.00 0.00 C ATOM 281 CE LYS A 22 -8.394 8.953 -2.353 1.00 0.00 C ATOM 282 NZ LYS A 22 -7.982 9.700 -3.574 1.00 0.00 N ATOM 0 H LYS A 22 -3.949 7.286 -3.327 1.00 0.00 H new ATOM 0 HA LYS A 22 -3.581 5.523 -1.167 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.691 6.479 -0.362 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.639 7.732 -0.991 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.971 7.740 -3.130 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.046 6.539 -2.443 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.555 8.130 -0.545 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.543 9.336 -1.315 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.987 8.087 -2.645 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.036 9.588 -1.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.828 9.991 -4.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.439 10.543 -3.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.392 9.088 -4.173 1.00 0.00 H new ATOM 296 N GLY A 23 -5.587 4.344 -3.446 1.00 0.00 N ATOM 297 CA GLY A 23 -6.220 3.106 -3.912 1.00 0.00 C ATOM 298 C GLY A 23 -5.225 1.946 -3.996 1.00 0.00 C ATOM 299 O GLY A 23 -5.510 0.850 -3.518 1.00 0.00 O ATOM 0 H GLY A 23 -5.540 5.070 -4.161 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.032 2.838 -3.236 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.664 3.274 -4.893 1.00 0.00 H new ATOM 303 N HIS A 24 -4.017 2.199 -4.516 1.00 0.00 N ATOM 304 CA HIS A 24 -2.936 1.203 -4.552 1.00 0.00 C ATOM 305 C HIS A 24 -2.460 0.836 -3.137 1.00 0.00 C ATOM 306 O HIS A 24 -2.228 -0.342 -2.859 1.00 0.00 O ATOM 307 CB HIS A 24 -1.771 1.716 -5.417 1.00 0.00 C ATOM 308 CG HIS A 24 -2.046 1.766 -6.903 1.00 0.00 C ATOM 309 ND1 HIS A 24 -3.268 1.887 -7.529 1.00 0.00 N ATOM 310 CD2 HIS A 24 -1.102 1.689 -7.894 1.00 0.00 C ATOM 311 CE1 HIS A 24 -3.068 1.886 -8.858 1.00 0.00 C ATOM 312 NE2 HIS A 24 -1.757 1.765 -9.131 1.00 0.00 N ATOM 0 H HIS A 24 -3.761 3.098 -4.923 1.00 0.00 H new ATOM 0 HA HIS A 24 -3.327 0.292 -5.004 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -1.502 2.717 -5.080 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -0.904 1.078 -5.245 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.037 1.587 -7.747 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -3.848 1.970 -9.600 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -1.325 1.735 -10.055 1.00 0.00 H new ATOM 320 N LEU A 25 -2.402 1.807 -2.215 1.00 0.00 N ATOM 321 CA LEU A 25 -2.096 1.568 -0.799 1.00 0.00 C ATOM 322 C LEU A 25 -3.151 0.669 -0.127 1.00 0.00 C ATOM 323 O LEU A 25 -2.793 -0.314 0.525 1.00 0.00 O ATOM 324 CB LEU A 25 -1.951 2.926 -0.086 1.00 0.00 C ATOM 325 CG LEU A 25 -1.697 2.823 1.428 1.00 0.00 C ATOM 326 CD1 LEU A 25 -0.426 2.038 1.748 1.00 0.00 C ATOM 327 CD2 LEU A 25 -1.567 4.218 2.036 1.00 0.00 C ATOM 0 H LEU A 25 -2.568 2.789 -2.434 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.154 1.025 -0.722 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.130 3.477 -0.544 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.857 3.509 -0.252 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.549 2.294 1.855 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.289 1.992 2.828 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.513 1.027 1.350 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.432 2.534 1.294 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.387 4.133 3.108 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.733 4.742 1.569 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.488 4.776 1.866 1.00 0.00 H new ATOM 339 N LYS A 26 -4.445 0.955 -0.319 1.00 0.00 N ATOM 340 CA LYS A 26 -5.546 0.138 0.221 1.00 0.00 C ATOM 341 C LYS A 26 -5.545 -1.284 -0.348 1.00 0.00 C ATOM 342 O LYS A 26 -5.683 -2.237 0.419 1.00 0.00 O ATOM 343 CB LYS A 26 -6.893 0.838 -0.027 1.00 0.00 C ATOM 344 CG LYS A 26 -7.097 2.026 0.925 1.00 0.00 C ATOM 345 CD LYS A 26 -8.395 2.778 0.600 1.00 0.00 C ATOM 346 CE LYS A 26 -8.581 3.950 1.570 1.00 0.00 C ATOM 347 NZ LYS A 26 -9.860 4.667 1.322 1.00 0.00 N ATOM 0 H LYS A 26 -4.762 1.763 -0.855 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.393 0.041 1.296 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.938 1.186 -1.059 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.705 0.123 0.104 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.128 1.670 1.955 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.249 2.707 0.848 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.364 3.146 -0.426 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.245 2.099 0.670 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.563 3.581 2.595 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.748 4.645 1.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.953 5.454 1.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.866 5.040 0.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.656 4.009 1.445 1.00 0.00 H new ATOM 361 N VAL A 27 -5.316 -1.447 -1.654 1.00 0.00 N ATOM 362 CA VAL A 27 -5.200 -2.764 -2.311 1.00 0.00 C ATOM 363 C VAL A 27 -3.979 -3.543 -1.802 1.00 0.00 C ATOM 364 O VAL A 27 -4.097 -4.738 -1.536 1.00 0.00 O ATOM 365 CB VAL A 27 -5.188 -2.610 -3.848 1.00 0.00 C ATOM 366 CG1 VAL A 27 -4.836 -3.906 -4.590 1.00 0.00 C ATOM 367 CG2 VAL A 27 -6.578 -2.184 -4.345 1.00 0.00 C ATOM 0 H VAL A 27 -5.204 -0.663 -2.297 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.079 -3.352 -2.046 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.423 -1.863 -4.058 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -4.846 -3.724 -5.665 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.843 -4.240 -4.288 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.568 -4.676 -4.345 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -6.560 -2.078 -5.430 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.312 -2.941 -4.067 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -6.850 -1.231 -3.892 1.00 0.00 H new ATOM 377 N HIS A 28 -2.834 -2.885 -1.589 1.00 0.00 N ATOM 378 CA HIS A 28 -1.655 -3.509 -0.978 1.00 0.00 C ATOM 379 C HIS A 28 -1.953 -4.001 0.447 1.00 0.00 C ATOM 380 O HIS A 28 -1.759 -5.181 0.744 1.00 0.00 O ATOM 381 CB HIS A 28 -0.470 -2.528 -1.007 1.00 0.00 C ATOM 382 CG HIS A 28 0.752 -3.044 -0.286 1.00 0.00 C ATOM 383 ND1 HIS A 28 1.690 -3.912 -0.789 1.00 0.00 N ATOM 384 CD2 HIS A 28 1.124 -2.748 0.997 1.00 0.00 C ATOM 385 CE1 HIS A 28 2.609 -4.143 0.161 1.00 0.00 C ATOM 386 NE2 HIS A 28 2.307 -3.463 1.293 1.00 0.00 N ATOM 0 H HIS A 28 -2.699 -1.905 -1.835 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.386 -4.389 -1.561 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.209 -2.316 -2.044 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.778 -1.584 -0.556 1.00 0.00 H new ATOM 0 HD1 HIS A 28 1.688 -4.313 -1.727 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.603 -2.082 1.669 1.00 0.00 H new ATOM 0 HE1 HIS A 28 3.471 -4.783 0.040 1.00 0.00 H new ATOM 394 N ILE A 29 -2.486 -3.138 1.319 1.00 0.00 N ATOM 395 CA ILE A 29 -2.822 -3.502 2.706 1.00 0.00 C ATOM 396 C ILE A 29 -3.823 -4.663 2.735 1.00 0.00 C ATOM 397 O ILE A 29 -3.570 -5.668 3.397 1.00 0.00 O ATOM 398 CB ILE A 29 -3.308 -2.261 3.496 1.00 0.00 C ATOM 399 CG1 ILE A 29 -2.113 -1.301 3.723 1.00 0.00 C ATOM 400 CG2 ILE A 29 -3.939 -2.663 4.846 1.00 0.00 C ATOM 401 CD1 ILE A 29 -2.501 0.075 4.279 1.00 0.00 C ATOM 0 H ILE A 29 -2.698 -2.168 1.086 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.922 -3.856 3.209 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.079 -1.757 2.913 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -1.410 -1.772 4.410 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.589 -1.162 2.777 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.269 -1.768 5.374 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.794 -3.315 4.668 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.200 -3.189 5.450 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.605 0.682 4.407 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.178 0.571 3.584 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.996 -0.048 5.242 1.00 0.00 H new ATOM 413 N GLU A 30 -4.916 -4.585 1.977 1.00 0.00 N ATOM 414 CA GLU A 30 -6.004 -5.573 2.003 1.00 0.00 C ATOM 415 C GLU A 30 -5.616 -6.963 1.454 1.00 0.00 C ATOM 416 O GLU A 30 -6.270 -7.952 1.794 1.00 0.00 O ATOM 417 CB GLU A 30 -7.214 -4.972 1.266 1.00 0.00 C ATOM 418 CG GLU A 30 -8.488 -5.819 1.389 1.00 0.00 C ATOM 419 CD GLU A 30 -9.740 -5.001 1.029 1.00 0.00 C ATOM 420 OE1 GLU A 30 -10.055 -4.846 -0.176 1.00 0.00 O ATOM 421 OE2 GLU A 30 -10.427 -4.525 1.967 1.00 0.00 O ATOM 0 H GLU A 30 -5.077 -3.824 1.317 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.255 -5.772 3.045 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -7.411 -3.975 1.660 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -6.965 -4.855 0.211 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -8.416 -6.686 0.732 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -8.579 -6.198 2.407 1.00 0.00 H new ATOM 428 N ARG A 31 -4.544 -7.070 0.654 1.00 0.00 N ATOM 429 CA ARG A 31 -4.092 -8.335 0.043 1.00 0.00 C ATOM 430 C ARG A 31 -2.849 -8.916 0.718 1.00 0.00 C ATOM 431 O ARG A 31 -2.636 -10.127 0.643 1.00 0.00 O ATOM 432 CB ARG A 31 -3.863 -8.132 -1.465 1.00 0.00 C ATOM 433 CG ARG A 31 -5.175 -7.837 -2.215 1.00 0.00 C ATOM 434 CD ARG A 31 -4.953 -7.637 -3.718 1.00 0.00 C ATOM 435 NE ARG A 31 -4.573 -8.894 -4.397 1.00 0.00 N ATOM 436 CZ ARG A 31 -4.296 -9.044 -5.682 1.00 0.00 C ATOM 437 NH1 ARG A 31 -4.322 -8.045 -6.519 1.00 0.00 N ATOM 438 NH2 ARG A 31 -3.986 -10.217 -6.156 1.00 0.00 N ATOM 0 H ARG A 31 -3.958 -6.272 0.409 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.883 -9.070 0.193 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.165 -7.308 -1.618 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.399 -9.025 -1.884 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -5.873 -8.660 -2.059 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -5.637 -6.943 -1.796 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -5.864 -7.243 -4.169 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -4.173 -6.892 -3.873 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.519 -9.731 -3.816 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.562 -7.110 -6.190 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.103 -8.198 -7.503 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -3.956 -11.026 -5.536 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -3.773 -10.326 -7.148 1.00 0.00 H new ATOM 452 N VAL A 32 -2.044 -8.076 1.376 1.00 0.00 N ATOM 453 CA VAL A 32 -0.729 -8.456 1.920 1.00 0.00 C ATOM 454 C VAL A 32 -0.696 -8.491 3.458 1.00 0.00 C ATOM 455 O VAL A 32 0.014 -9.326 4.024 1.00 0.00 O ATOM 456 CB VAL A 32 0.373 -7.542 1.335 1.00 0.00 C ATOM 457 CG1 VAL A 32 1.782 -7.986 1.742 1.00 0.00 C ATOM 458 CG2 VAL A 32 0.360 -7.542 -0.205 1.00 0.00 C ATOM 0 H VAL A 32 -2.287 -7.101 1.550 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.532 -9.481 1.607 1.00 0.00 H new ATOM 0 HB VAL A 32 0.150 -6.553 1.735 1.00 0.00 H new ATOM 0 HG11 VAL A 32 2.517 -7.310 1.304 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.871 -7.965 2.828 1.00 0.00 H new ATOM 0 HG13 VAL A 32 1.962 -8.999 1.383 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.149 -6.888 -0.576 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.527 -8.555 -0.570 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.606 -7.183 -0.561 1.00 0.00 H new ATOM 468 N HIS A 33 -1.466 -7.637 4.148 1.00 0.00 N ATOM 469 CA HIS A 33 -1.355 -7.439 5.609 1.00 0.00 C ATOM 470 C HIS A 33 -2.681 -7.472 6.397 1.00 0.00 C ATOM 471 O HIS A 33 -2.662 -7.806 7.585 1.00 0.00 O ATOM 472 CB HIS A 33 -0.685 -6.080 5.868 1.00 0.00 C ATOM 473 CG HIS A 33 0.635 -5.870 5.169 1.00 0.00 C ATOM 474 ND1 HIS A 33 1.806 -6.553 5.396 1.00 0.00 N ATOM 475 CD2 HIS A 33 0.901 -4.914 4.229 1.00 0.00 C ATOM 476 CE1 HIS A 33 2.764 -6.022 4.621 1.00 0.00 C ATOM 477 NE2 HIS A 33 2.267 -4.997 3.890 1.00 0.00 N ATOM 0 H HIS A 33 -2.186 -7.061 3.712 1.00 0.00 H new ATOM 0 HA HIS A 33 -0.774 -8.288 5.969 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.371 -5.291 5.560 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -0.531 -5.968 6.941 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.188 -4.215 3.817 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.788 -6.364 4.585 1.00 0.00 H new ATOM 0 HE2 HIS A 33 2.775 -4.407 3.231 1.00 0.00 H new