USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=10 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= 1.71 USER MOD Set 1.2: A 15 CYS SG : rot -42:sc= 1.04 USER MOD Set 1.3: A 28 HIS : no HE2:sc= 0.661 K(o=3.8,f=-2.6) USER MOD Set 1.4: A 33 HIS : no HD1:sc= 0.387 K(o=3.8,f=-3.5) USER MOD Set 2.1: A 19 CYS SG : rot 120:sc= -0.425 USER MOD Set 2.2: A 24 HIS : no HE2:sc= 0.504 K(o=0.079,f=-2.8!) 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= 0.0216 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 143:sc= 1.2 (180deg=0.389) USER MOD ----------------------------------------------------------------- ATOM 125 N ALA A 11 2.892 5.645 1.232 1.00 0.00 N ATOM 126 CA ALA A 11 3.719 4.612 1.869 1.00 0.00 C ATOM 127 C ALA A 11 2.938 3.740 2.870 1.00 0.00 C ATOM 128 O ALA A 11 2.064 4.231 3.592 1.00 0.00 O ATOM 129 CB ALA A 11 4.913 5.296 2.548 1.00 0.00 C ATOM 0 HA ALA A 11 4.062 3.926 1.094 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.539 4.543 3.027 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.498 5.833 1.801 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.551 5.998 3.299 1.00 0.00 H new ATOM 135 N CYS A 12 3.292 2.453 2.937 1.00 0.00 N ATOM 136 CA CYS A 12 2.729 1.468 3.862 1.00 0.00 C ATOM 137 C CYS A 12 3.165 1.717 5.321 1.00 0.00 C ATOM 138 O CYS A 12 4.267 2.199 5.601 1.00 0.00 O ATOM 139 CB CYS A 12 3.106 0.083 3.321 1.00 0.00 C ATOM 140 SG CYS A 12 2.391 -1.273 4.299 1.00 0.00 S ATOM 0 H CYS A 12 4.005 2.055 2.325 1.00 0.00 H new ATOM 0 HA CYS A 12 1.643 1.550 3.908 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.769 -0.003 2.288 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.192 -0.015 3.311 1.00 0.00 H new ATOM 0 HG CYS A 12 1.946 -2.197 3.500 1.00 0.00 H new ATOM 145 N ASP A 13 2.273 1.388 6.256 1.00 0.00 N ATOM 146 CA ASP A 13 2.496 1.485 7.705 1.00 0.00 C ATOM 147 C ASP A 13 3.111 0.199 8.299 1.00 0.00 C ATOM 148 O ASP A 13 3.584 0.202 9.438 1.00 0.00 O ATOM 149 CB ASP A 13 1.162 1.842 8.378 1.00 0.00 C ATOM 150 CG ASP A 13 1.332 2.238 9.857 1.00 0.00 C ATOM 151 OD1 ASP A 13 2.029 3.245 10.138 1.00 0.00 O ATOM 152 OD2 ASP A 13 0.730 1.583 10.740 1.00 0.00 O ATOM 0 H ASP A 13 1.345 1.035 6.022 1.00 0.00 H new ATOM 0 HA ASP A 13 3.228 2.269 7.897 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.695 2.665 7.837 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.485 0.990 8.309 1.00 0.00 H new ATOM 157 N TYR A 14 3.119 -0.898 7.530 1.00 0.00 N ATOM 158 CA TYR A 14 3.485 -2.246 7.989 1.00 0.00 C ATOM 159 C TYR A 14 4.771 -2.795 7.339 1.00 0.00 C ATOM 160 O TYR A 14 5.407 -3.684 7.911 1.00 0.00 O ATOM 161 CB TYR A 14 2.306 -3.195 7.720 1.00 0.00 C ATOM 162 CG TYR A 14 0.955 -2.737 8.242 1.00 0.00 C ATOM 163 CD1 TYR A 14 0.593 -2.984 9.581 1.00 0.00 C ATOM 164 CD2 TYR A 14 0.054 -2.074 7.382 1.00 0.00 C ATOM 165 CE1 TYR A 14 -0.666 -2.571 10.060 1.00 0.00 C ATOM 166 CE2 TYR A 14 -1.205 -1.657 7.858 1.00 0.00 C ATOM 167 CZ TYR A 14 -1.567 -1.905 9.201 1.00 0.00 C ATOM 168 OH TYR A 14 -2.781 -1.509 9.674 1.00 0.00 O ATOM 0 H TYR A 14 2.864 -0.872 6.543 1.00 0.00 H new ATOM 0 HA TYR A 14 3.699 -2.180 9.056 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.226 -3.348 6.644 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.536 -4.164 8.163 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.281 -3.491 10.241 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.330 -1.885 6.355 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.942 -2.764 11.086 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.892 -1.149 7.198 1.00 0.00 H new ATOM 0 HH TYR A 14 -3.282 -1.064 8.958 1.00 0.00 H new ATOM 178 N CYS A 15 5.156 -2.283 6.163 1.00 0.00 N ATOM 179 CA CYS A 15 6.360 -2.671 5.414 1.00 0.00 C ATOM 180 C CYS A 15 6.929 -1.507 4.565 1.00 0.00 C ATOM 181 O CYS A 15 6.413 -0.388 4.588 1.00 0.00 O ATOM 182 CB CYS A 15 6.043 -3.926 4.578 1.00 0.00 C ATOM 183 SG CYS A 15 4.979 -3.545 3.167 1.00 0.00 S ATOM 0 H CYS A 15 4.617 -1.559 5.688 1.00 0.00 H new ATOM 0 HA CYS A 15 7.156 -2.914 6.118 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.973 -4.370 4.222 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.556 -4.669 5.209 1.00 0.00 H new ATOM 0 HG CYS A 15 4.050 -2.714 3.536 1.00 0.00 H new ATOM 188 N SER A 16 8.003 -1.768 3.813 1.00 0.00 N ATOM 189 CA SER A 16 8.735 -0.772 3.003 1.00 0.00 C ATOM 190 C SER A 16 8.156 -0.526 1.598 1.00 0.00 C ATOM 191 O SER A 16 8.867 -0.123 0.674 1.00 0.00 O ATOM 192 CB SER A 16 10.235 -1.112 2.952 1.00 0.00 C ATOM 193 OG SER A 16 10.768 -1.274 4.261 1.00 0.00 O ATOM 0 H SER A 16 8.404 -2.704 3.745 1.00 0.00 H new ATOM 0 HA SER A 16 8.601 0.179 3.518 1.00 0.00 H new ATOM 0 HB2 SER A 16 10.384 -2.027 2.379 1.00 0.00 H new ATOM 0 HB3 SER A 16 10.773 -0.319 2.432 1.00 0.00 H new ATOM 0 HG SER A 16 11.722 -1.491 4.201 1.00 0.00 H new ATOM 199 N PHE A 17 6.857 -0.769 1.427 1.00 0.00 N ATOM 200 CA PHE A 17 6.110 -0.538 0.184 1.00 0.00 C ATOM 201 C PHE A 17 5.739 0.944 -0.001 1.00 0.00 C ATOM 202 O PHE A 17 5.310 1.613 0.943 1.00 0.00 O ATOM 203 CB PHE A 17 4.864 -1.436 0.167 1.00 0.00 C ATOM 204 CG PHE A 17 3.920 -1.228 -1.006 1.00 0.00 C ATOM 205 CD1 PHE A 17 4.107 -1.945 -2.204 1.00 0.00 C ATOM 206 CD2 PHE A 17 2.839 -0.333 -0.893 1.00 0.00 C ATOM 207 CE1 PHE A 17 3.215 -1.766 -3.279 1.00 0.00 C ATOM 208 CE2 PHE A 17 1.947 -0.157 -1.967 1.00 0.00 C ATOM 209 CZ PHE A 17 2.136 -0.874 -3.160 1.00 0.00 C ATOM 0 H PHE A 17 6.273 -1.145 2.174 1.00 0.00 H new ATOM 0 HA PHE A 17 6.750 -0.798 -0.659 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.188 -2.477 0.169 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.308 -1.273 1.091 1.00 0.00 H new ATOM 0 HD1 PHE A 17 4.935 -2.632 -2.298 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.694 0.221 0.023 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.361 -2.316 -4.197 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.118 0.529 -1.874 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.452 -0.740 -3.985 1.00 0.00 H new ATOM 219 N THR A 18 5.848 1.437 -1.238 1.00 0.00 N ATOM 220 CA THR A 18 5.411 2.779 -1.665 1.00 0.00 C ATOM 221 C THR A 18 4.650 2.726 -2.993 1.00 0.00 C ATOM 222 O THR A 18 4.839 1.805 -3.795 1.00 0.00 O ATOM 223 CB THR A 18 6.579 3.776 -1.777 1.00 0.00 C ATOM 224 OG1 THR A 18 7.567 3.302 -2.670 1.00 0.00 O ATOM 225 CG2 THR A 18 7.260 4.034 -0.433 1.00 0.00 C ATOM 0 H THR A 18 6.257 0.897 -2.001 1.00 0.00 H new ATOM 0 HA THR A 18 4.740 3.136 -0.883 1.00 0.00 H new ATOM 0 HB THR A 18 6.139 4.704 -2.142 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.297 3.953 -2.725 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.076 4.744 -0.569 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.535 4.445 0.269 1.00 0.00 H new ATOM 0 HG23 THR A 18 7.655 3.097 -0.040 1.00 0.00 H new ATOM 233 N CYS A 19 3.763 3.700 -3.228 1.00 0.00 N ATOM 234 CA CYS A 19 2.920 3.775 -4.425 1.00 0.00 C ATOM 235 C CYS A 19 2.519 5.223 -4.772 1.00 0.00 C ATOM 236 O CYS A 19 2.618 6.129 -3.944 1.00 0.00 O ATOM 237 CB CYS A 19 1.683 2.894 -4.193 1.00 0.00 C ATOM 238 SG CYS A 19 0.909 2.486 -5.781 1.00 0.00 S ATOM 0 H CYS A 19 3.609 4.472 -2.579 1.00 0.00 H new ATOM 0 HA CYS A 19 3.486 3.412 -5.283 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.969 1.980 -3.673 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.970 3.415 -3.554 1.00 0.00 H new ATOM 0 HG CYS A 19 0.901 1.196 -5.941 1.00 0.00 H new ATOM 244 N LEU A 20 2.041 5.441 -6.003 1.00 0.00 N ATOM 245 CA LEU A 20 1.531 6.724 -6.515 1.00 0.00 C ATOM 246 C LEU A 20 0.012 6.933 -6.325 1.00 0.00 C ATOM 247 O LEU A 20 -0.535 7.936 -6.789 1.00 0.00 O ATOM 248 CB LEU A 20 2.016 6.941 -7.965 1.00 0.00 C ATOM 249 CG LEU A 20 1.224 6.243 -9.092 1.00 0.00 C ATOM 250 CD1 LEU A 20 1.878 6.567 -10.436 1.00 0.00 C ATOM 251 CD2 LEU A 20 1.161 4.720 -8.953 1.00 0.00 C ATOM 0 H LEU A 20 1.996 4.699 -6.701 1.00 0.00 H new ATOM 0 HA LEU A 20 1.958 7.512 -5.895 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.012 8.013 -8.165 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.052 6.609 -8.027 1.00 0.00 H new ATOM 0 HG LEU A 20 0.203 6.619 -9.026 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.324 6.078 -11.237 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.869 7.645 -10.595 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.908 6.209 -10.435 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.588 4.302 -9.781 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.171 4.311 -8.968 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.678 4.460 -8.011 1.00 0.00 H new ATOM 263 N SER A 21 -0.670 6.009 -5.639 1.00 0.00 N ATOM 264 CA SER A 21 -2.102 6.091 -5.310 1.00 0.00 C ATOM 265 C SER A 21 -2.407 5.541 -3.914 1.00 0.00 C ATOM 266 O SER A 21 -1.980 4.437 -3.560 1.00 0.00 O ATOM 267 CB SER A 21 -2.919 5.333 -6.364 1.00 0.00 C ATOM 268 OG SER A 21 -4.277 5.222 -5.968 1.00 0.00 O ATOM 0 H SER A 21 -0.231 5.159 -5.286 1.00 0.00 H new ATOM 0 HA SER A 21 -2.382 7.145 -5.311 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.856 5.852 -7.321 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.497 4.339 -6.512 1.00 0.00 H new ATOM 0 HG SER A 21 -4.780 4.737 -6.655 1.00 0.00 H new ATOM 274 N LYS A 22 -3.221 6.276 -3.144 1.00 0.00 N ATOM 275 CA LYS A 22 -3.794 5.816 -1.865 1.00 0.00 C ATOM 276 C LYS A 22 -4.807 4.675 -2.033 1.00 0.00 C ATOM 277 O LYS A 22 -4.940 3.839 -1.140 1.00 0.00 O ATOM 278 CB LYS A 22 -4.388 7.007 -1.088 1.00 0.00 C ATOM 279 CG LYS A 22 -5.547 7.726 -1.801 1.00 0.00 C ATOM 280 CD LYS A 22 -6.035 8.925 -0.977 1.00 0.00 C ATOM 281 CE LYS A 22 -7.186 9.633 -1.702 1.00 0.00 C ATOM 282 NZ LYS A 22 -7.683 10.801 -0.930 1.00 0.00 N ATOM 0 H LYS A 22 -3.506 7.223 -3.394 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.979 5.392 -1.279 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.740 6.652 -0.119 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.595 7.729 -0.894 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.221 8.064 -2.785 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.370 7.029 -1.960 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.366 8.589 0.006 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.213 9.623 -0.815 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.850 9.962 -2.685 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.002 8.929 -1.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.461 11.255 -1.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -8.027 10.483 -0.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.910 11.484 -0.797 1.00 0.00 H new ATOM 296 N GLY A 23 -5.469 4.586 -3.190 1.00 0.00 N ATOM 297 CA GLY A 23 -6.352 3.468 -3.541 1.00 0.00 C ATOM 298 C GLY A 23 -5.570 2.173 -3.771 1.00 0.00 C ATOM 299 O GLY A 23 -5.916 1.129 -3.222 1.00 0.00 O ATOM 0 H GLY A 23 -5.407 5.297 -3.919 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.079 3.316 -2.744 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.913 3.718 -4.441 1.00 0.00 H new ATOM 303 N HIS A 24 -4.448 2.251 -4.493 1.00 0.00 N ATOM 304 CA HIS A 24 -3.543 1.111 -4.679 1.00 0.00 C ATOM 305 C HIS A 24 -2.833 0.726 -3.365 1.00 0.00 C ATOM 306 O HIS A 24 -2.630 -0.463 -3.104 1.00 0.00 O ATOM 307 CB HIS A 24 -2.559 1.434 -5.812 1.00 0.00 C ATOM 308 CG HIS A 24 -1.755 0.258 -6.325 1.00 0.00 C ATOM 309 ND1 HIS A 24 -1.417 -0.891 -5.640 1.00 0.00 N ATOM 310 CD2 HIS A 24 -1.212 0.142 -7.578 1.00 0.00 C ATOM 311 CE1 HIS A 24 -0.696 -1.677 -6.456 1.00 0.00 C ATOM 312 NE2 HIS A 24 -0.544 -1.089 -7.657 1.00 0.00 N ATOM 0 H HIS A 24 -4.142 3.102 -4.964 1.00 0.00 H new ATOM 0 HA HIS A 24 -4.120 0.232 -4.966 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -3.117 1.862 -6.645 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -1.868 2.201 -5.463 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -1.672 -1.107 -4.676 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -1.286 0.873 -8.369 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -0.295 -2.643 -6.187 1.00 0.00 H new ATOM 320 N LEU A 25 -2.527 1.692 -2.491 1.00 0.00 N ATOM 321 CA LEU A 25 -2.026 1.417 -1.140 1.00 0.00 C ATOM 322 C LEU A 25 -3.065 0.683 -0.270 1.00 0.00 C ATOM 323 O LEU A 25 -2.703 -0.249 0.451 1.00 0.00 O ATOM 324 CB LEU A 25 -1.558 2.733 -0.496 1.00 0.00 C ATOM 325 CG LEU A 25 -1.022 2.570 0.938 1.00 0.00 C ATOM 326 CD1 LEU A 25 0.187 1.639 1.004 1.00 0.00 C ATOM 327 CD2 LEU A 25 -0.609 3.929 1.494 1.00 0.00 C ATOM 0 H LEU A 25 -2.620 2.686 -2.701 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.175 0.739 -1.214 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.778 3.173 -1.117 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.390 3.437 -0.484 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.827 2.133 1.529 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.527 1.557 2.036 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.093 0.652 0.635 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.991 2.042 0.388 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.231 3.807 2.509 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.171 4.358 0.865 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.472 4.595 1.506 1.00 0.00 H new ATOM 339 N LYS A 26 -4.359 1.020 -0.375 1.00 0.00 N ATOM 340 CA LYS A 26 -5.423 0.230 0.265 1.00 0.00 C ATOM 341 C LYS A 26 -5.460 -1.192 -0.296 1.00 0.00 C ATOM 342 O LYS A 26 -5.445 -2.133 0.488 1.00 0.00 O ATOM 343 CB LYS A 26 -6.778 0.955 0.175 1.00 0.00 C ATOM 344 CG LYS A 26 -7.892 0.175 0.896 1.00 0.00 C ATOM 345 CD LYS A 26 -9.187 0.995 0.972 1.00 0.00 C ATOM 346 CE LYS A 26 -10.386 0.200 1.516 1.00 0.00 C ATOM 347 NZ LYS A 26 -10.221 -0.225 2.932 1.00 0.00 N ATOM 0 H LYS A 26 -4.694 1.831 -0.895 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.199 0.134 1.327 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.688 1.949 0.613 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.049 1.091 -0.872 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.082 -0.761 0.371 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.564 -0.085 1.902 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.020 1.865 1.607 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.430 1.368 -0.023 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -11.285 0.810 1.430 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -10.539 -0.683 0.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -11.137 -0.166 3.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.875 -1.205 2.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.536 0.399 3.404 1.00 0.00 H new ATOM 361 N VAL A 27 -5.399 -1.379 -1.619 1.00 0.00 N ATOM 362 CA VAL A 27 -5.333 -2.722 -2.243 1.00 0.00 C ATOM 363 C VAL A 27 -4.123 -3.531 -1.745 1.00 0.00 C ATOM 364 O VAL A 27 -4.262 -4.726 -1.484 1.00 0.00 O ATOM 365 CB VAL A 27 -5.363 -2.621 -3.784 1.00 0.00 C ATOM 366 CG1 VAL A 27 -5.130 -3.968 -4.483 1.00 0.00 C ATOM 367 CG2 VAL A 27 -6.727 -2.104 -4.260 1.00 0.00 C ATOM 0 H VAL A 27 -5.394 -0.613 -2.292 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.222 -3.270 -1.932 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.554 -1.939 -4.046 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.163 -3.828 -5.563 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.154 -4.362 -4.198 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.907 -4.672 -4.184 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -6.732 -2.039 -5.348 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.510 -2.789 -3.934 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -6.910 -1.116 -3.836 1.00 0.00 H new ATOM 377 N HIS A 28 -2.964 -2.899 -1.520 1.00 0.00 N ATOM 378 CA HIS A 28 -1.811 -3.538 -0.874 1.00 0.00 C ATOM 379 C HIS A 28 -2.143 -4.013 0.555 1.00 0.00 C ATOM 380 O HIS A 28 -1.958 -5.187 0.872 1.00 0.00 O ATOM 381 CB HIS A 28 -0.607 -2.578 -0.915 1.00 0.00 C ATOM 382 CG HIS A 28 0.570 -3.019 -0.081 1.00 0.00 C ATOM 383 ND1 HIS A 28 1.496 -3.973 -0.428 1.00 0.00 N ATOM 384 CD2 HIS A 28 0.930 -2.536 1.149 1.00 0.00 C ATOM 385 CE1 HIS A 28 2.391 -4.075 0.567 1.00 0.00 C ATOM 386 NE2 HIS A 28 2.083 -3.225 1.577 1.00 0.00 N ATOM 0 H HIS A 28 -2.799 -1.927 -1.782 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.548 -4.440 -1.427 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.282 -2.466 -1.949 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.930 -1.594 -0.574 1.00 0.00 H new ATOM 0 HD1 HIS A 28 1.502 -4.512 -1.294 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.418 -1.759 1.698 1.00 0.00 H new ATOM 0 HE1 HIS A 28 3.240 -4.743 0.563 1.00 0.00 H new ATOM 394 N ILE A 29 -2.694 -3.146 1.411 1.00 0.00 N ATOM 395 CA ILE A 29 -3.038 -3.481 2.807 1.00 0.00 C ATOM 396 C ILE A 29 -4.119 -4.579 2.882 1.00 0.00 C ATOM 397 O ILE A 29 -3.974 -5.536 3.644 1.00 0.00 O ATOM 398 CB ILE A 29 -3.434 -2.193 3.574 1.00 0.00 C ATOM 399 CG1 ILE A 29 -2.213 -1.247 3.693 1.00 0.00 C ATOM 400 CG2 ILE A 29 -3.981 -2.515 4.979 1.00 0.00 C ATOM 401 CD1 ILE A 29 -2.564 0.184 4.119 1.00 0.00 C ATOM 0 H ILE A 29 -2.918 -2.184 1.158 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.159 -3.901 3.296 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.225 -1.701 3.008 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -1.512 -1.667 4.414 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.700 -1.212 2.732 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.248 -1.588 5.487 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.864 -3.147 4.889 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.218 -3.038 5.556 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.653 0.780 4.178 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.240 0.626 3.387 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.049 0.164 5.095 1.00 0.00 H new ATOM 413 N GLU A 30 -5.156 -4.495 2.045 1.00 0.00 N ATOM 414 CA GLU A 30 -6.284 -5.440 1.984 1.00 0.00 C ATOM 415 C GLU A 30 -5.900 -6.859 1.514 1.00 0.00 C ATOM 416 O GLU A 30 -6.686 -7.791 1.712 1.00 0.00 O ATOM 417 CB GLU A 30 -7.378 -4.876 1.053 1.00 0.00 C ATOM 418 CG GLU A 30 -8.090 -3.606 1.560 1.00 0.00 C ATOM 419 CD GLU A 30 -8.982 -3.798 2.795 1.00 0.00 C ATOM 420 OE1 GLU A 30 -9.416 -4.929 3.109 1.00 0.00 O ATOM 421 OE2 GLU A 30 -9.267 -2.786 3.479 1.00 0.00 O ATOM 0 H GLU A 30 -5.240 -3.740 1.364 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.645 -5.544 3.007 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -6.929 -4.658 0.084 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -8.127 -5.651 0.890 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -7.335 -2.855 1.792 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -8.701 -3.205 0.751 1.00 0.00 H new ATOM 428 N ARG A 31 -4.718 -7.049 0.907 1.00 0.00 N ATOM 429 CA ARG A 31 -4.267 -8.341 0.345 1.00 0.00 C ATOM 430 C ARG A 31 -2.999 -8.886 1.005 1.00 0.00 C ATOM 431 O ARG A 31 -2.879 -10.102 1.165 1.00 0.00 O ATOM 432 CB ARG A 31 -4.075 -8.199 -1.179 1.00 0.00 C ATOM 433 CG ARG A 31 -5.354 -7.841 -1.964 1.00 0.00 C ATOM 434 CD ARG A 31 -6.500 -8.854 -1.828 1.00 0.00 C ATOM 435 NE ARG A 31 -6.135 -10.189 -2.343 1.00 0.00 N ATOM 436 CZ ARG A 31 -6.831 -11.305 -2.207 1.00 0.00 C ATOM 437 NH1 ARG A 31 -7.967 -11.340 -1.568 1.00 0.00 N ATOM 438 NH2 ARG A 31 -6.395 -12.421 -2.717 1.00 0.00 N ATOM 0 H ARG A 31 -4.035 -6.301 0.789 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.046 -9.073 0.557 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.324 -7.431 -1.366 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.677 -9.136 -1.569 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -5.708 -6.866 -1.628 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -5.099 -7.742 -3.019 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -6.785 -8.938 -0.779 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -7.373 -8.486 -2.367 1.00 0.00 H new ATOM 0 HE ARG A 31 -5.256 -10.257 -2.856 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -8.345 -10.488 -1.154 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -8.477 -12.219 -1.483 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.511 -12.438 -3.226 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.937 -13.278 -2.608 1.00 0.00 H new ATOM 452 N VAL A 32 -2.072 -8.013 1.404 1.00 0.00 N ATOM 453 CA VAL A 32 -0.761 -8.394 1.963 1.00 0.00 C ATOM 454 C VAL A 32 -0.779 -8.449 3.495 1.00 0.00 C ATOM 455 O VAL A 32 -0.209 -9.373 4.076 1.00 0.00 O ATOM 456 CB VAL A 32 0.346 -7.452 1.441 1.00 0.00 C ATOM 457 CG1 VAL A 32 1.734 -7.850 1.957 1.00 0.00 C ATOM 458 CG2 VAL A 32 0.411 -7.474 -0.093 1.00 0.00 C ATOM 0 H VAL A 32 -2.207 -7.004 1.349 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.538 -9.404 1.620 1.00 0.00 H new ATOM 0 HB VAL A 32 0.087 -6.458 1.806 1.00 0.00 H new ATOM 0 HG11 VAL A 32 2.480 -7.159 1.564 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.742 -7.811 3.046 1.00 0.00 H new ATOM 0 HG13 VAL A 32 1.968 -8.863 1.628 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.199 -6.802 -0.433 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.626 -8.487 -0.434 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.545 -7.149 -0.502 1.00 0.00 H new ATOM 468 N HIS A 33 -1.446 -7.495 4.157 1.00 0.00 N ATOM 469 CA HIS A 33 -1.409 -7.351 5.624 1.00 0.00 C ATOM 470 C HIS A 33 -2.690 -7.844 6.314 1.00 0.00 C ATOM 471 O HIS A 33 -2.607 -8.491 7.362 1.00 0.00 O ATOM 472 CB HIS A 33 -1.037 -5.906 5.978 1.00 0.00 C ATOM 473 CG HIS A 33 0.323 -5.528 5.440 1.00 0.00 C ATOM 474 ND1 HIS A 33 1.504 -6.190 5.684 1.00 0.00 N ATOM 475 CD2 HIS A 33 0.602 -4.523 4.558 1.00 0.00 C ATOM 476 CE1 HIS A 33 2.475 -5.610 4.964 1.00 0.00 C ATOM 477 NE2 HIS A 33 1.982 -4.567 4.258 1.00 0.00 N ATOM 0 H HIS A 33 -2.029 -6.798 3.693 1.00 0.00 H new ATOM 0 HA HIS A 33 -0.635 -8.009 6.019 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.789 -5.228 5.574 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -1.046 -5.783 7.061 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -0.110 -3.816 4.158 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.506 -5.931 4.950 1.00 0.00 H new ATOM 0 HE2 HIS A 33 2.499 -3.943 3.638 1.00 0.00 H new