USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 182 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 15 CYS SG : rot 10:sc= -2.78 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.0544 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.55 K(o=-13,f=-16!) USER MOD Set 1.4: A 35 HIS :FLIP no HD1:sc= -6.41! C(o=-14!,f=-13!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.133 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -156:sc= -0.864 USER MOD Single : A 29 SER OG : rot 78:sc= 0.0321 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.315 X(o=-0.31,f=-0.43) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 133 N PHE A 13 -6.411 -5.231 -4.413 1.00 0.00 N ATOM 134 CA PHE A 13 -5.722 -4.394 -5.388 1.00 0.00 C ATOM 135 C PHE A 13 -4.261 -4.193 -4.996 1.00 0.00 C ATOM 136 O PHE A 13 -3.961 -3.729 -3.897 1.00 0.00 O ATOM 137 CB PHE A 13 -6.420 -3.038 -5.511 1.00 0.00 C ATOM 138 CG PHE A 13 -7.904 -3.144 -5.713 1.00 0.00 C ATOM 139 CD1 PHE A 13 -8.438 -3.249 -6.988 1.00 0.00 C ATOM 140 CD2 PHE A 13 -8.766 -3.139 -4.628 1.00 0.00 C ATOM 141 CE1 PHE A 13 -9.803 -3.348 -7.177 1.00 0.00 C ATOM 142 CE2 PHE A 13 -10.133 -3.237 -4.812 1.00 0.00 C ATOM 143 CZ PHE A 13 -10.652 -3.340 -6.087 1.00 0.00 C ATOM 0 HA PHE A 13 -5.755 -4.901 -6.353 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.225 -2.455 -4.611 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.986 -2.489 -6.347 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.779 -3.253 -7.844 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.366 -3.058 -3.628 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.206 -3.432 -8.176 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.795 -3.233 -3.958 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.720 -3.414 -6.232 1.00 0.00 H new ATOM 153 N GLU A 14 -3.357 -4.547 -5.905 1.00 0.00 N ATOM 154 CA GLU A 14 -1.927 -4.406 -5.654 1.00 0.00 C ATOM 155 C GLU A 14 -1.343 -3.253 -6.465 1.00 0.00 C ATOM 156 O GLU A 14 -1.784 -2.978 -7.581 1.00 0.00 O ATOM 157 CB GLU A 14 -1.197 -5.707 -5.996 1.00 0.00 C ATOM 158 CG GLU A 14 0.200 -5.794 -5.403 1.00 0.00 C ATOM 159 CD GLU A 14 0.847 -7.146 -5.632 1.00 0.00 C ATOM 160 OE1 GLU A 14 0.107 -8.140 -5.788 1.00 0.00 O ATOM 161 OE2 GLU A 14 2.094 -7.210 -5.656 1.00 0.00 O ATOM 0 H GLU A 14 -3.589 -4.933 -6.820 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.789 -4.188 -4.595 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.788 -6.550 -5.638 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -1.129 -5.802 -7.080 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.826 -5.017 -5.841 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.149 -5.596 -4.332 1.00 0.00 H new ATOM 168 N CYS A 15 -0.348 -2.582 -5.895 1.00 0.00 N ATOM 169 CA CYS A 15 0.297 -1.458 -6.563 1.00 0.00 C ATOM 170 C CYS A 15 1.277 -1.946 -7.627 1.00 0.00 C ATOM 171 O CYS A 15 2.256 -2.626 -7.320 1.00 0.00 O ATOM 172 CB CYS A 15 1.029 -0.583 -5.543 1.00 0.00 C ATOM 173 SG CYS A 15 1.538 1.043 -6.187 1.00 0.00 S ATOM 0 H CYS A 15 0.029 -2.797 -4.972 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.477 -0.866 -7.051 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.382 -0.433 -4.678 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.913 -1.115 -5.191 1.00 0.00 H new ATOM 0 HG CYS A 15 0.993 1.238 -7.351 1.00 0.00 H new ATOM 178 N THR A 16 1.005 -1.594 -8.879 1.00 0.00 N ATOM 179 CA THR A 16 1.860 -1.996 -9.989 1.00 0.00 C ATOM 180 C THR A 16 3.240 -1.358 -9.878 1.00 0.00 C ATOM 181 O THR A 16 4.184 -1.780 -10.547 1.00 0.00 O ATOM 182 CB THR A 16 1.238 -1.614 -11.345 1.00 0.00 C ATOM 183 OG1 THR A 16 -0.064 -2.198 -11.469 1.00 0.00 O ATOM 184 CG2 THR A 16 2.119 -2.079 -12.495 1.00 0.00 C ATOM 0 H THR A 16 0.199 -1.031 -9.150 1.00 0.00 H new ATOM 0 HA THR A 16 1.958 -3.080 -9.936 1.00 0.00 H new ATOM 0 HB THR A 16 1.154 -0.528 -11.388 1.00 0.00 H new ATOM 0 HG1 THR A 16 -0.453 -1.949 -12.333 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.659 -1.798 -13.442 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.100 -1.610 -12.415 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.230 -3.162 -12.453 1.00 0.00 H new ATOM 192 N GLU A 17 3.351 -0.341 -9.030 1.00 0.00 N ATOM 193 CA GLU A 17 4.618 0.354 -8.833 1.00 0.00 C ATOM 194 C GLU A 17 5.542 -0.447 -7.920 1.00 0.00 C ATOM 195 O GLU A 17 6.598 -0.915 -8.344 1.00 0.00 O ATOM 196 CB GLU A 17 4.375 1.744 -8.240 1.00 0.00 C ATOM 197 CG GLU A 17 3.644 2.688 -9.180 1.00 0.00 C ATOM 198 CD GLU A 17 4.561 3.301 -10.220 1.00 0.00 C ATOM 199 OE1 GLU A 17 5.597 2.681 -10.538 1.00 0.00 O ATOM 200 OE2 GLU A 17 4.241 4.402 -10.716 1.00 0.00 O ATOM 0 H GLU A 17 2.580 0.020 -8.469 1.00 0.00 H new ATOM 0 HA GLU A 17 5.100 0.461 -9.805 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.798 1.642 -7.321 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.333 2.186 -7.968 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.842 2.146 -9.682 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.176 3.483 -8.599 1.00 0.00 H new ATOM 207 N CYS A 18 5.136 -0.599 -6.664 1.00 0.00 N ATOM 208 CA CYS A 18 5.926 -1.341 -5.689 1.00 0.00 C ATOM 209 C CYS A 18 5.404 -2.767 -5.539 1.00 0.00 C ATOM 210 O CYS A 18 6.177 -3.725 -5.540 1.00 0.00 O ATOM 211 CB CYS A 18 5.899 -0.632 -4.334 1.00 0.00 C ATOM 212 SG CYS A 18 4.226 -0.376 -3.661 1.00 0.00 S ATOM 0 H CYS A 18 4.264 -0.218 -6.297 1.00 0.00 H new ATOM 0 HA CYS A 18 6.954 -1.384 -6.049 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.481 -1.214 -3.620 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.391 0.336 -4.433 1.00 0.00 H new ATOM 0 HG CYS A 18 4.308 0.229 -2.513 1.00 0.00 H new ATOM 217 N GLY A 19 4.088 -2.900 -5.412 1.00 0.00 N ATOM 218 CA GLY A 19 3.485 -4.212 -5.263 1.00 0.00 C ATOM 219 C GLY A 19 2.757 -4.370 -3.943 1.00 0.00 C ATOM 220 O GLY A 19 2.595 -5.483 -3.443 1.00 0.00 O ATOM 0 H GLY A 19 3.428 -2.122 -5.410 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.786 -4.382 -6.082 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.259 -4.975 -5.341 1.00 0.00 H new ATOM 224 N LYS A 20 2.317 -3.252 -3.374 1.00 0.00 N ATOM 225 CA LYS A 20 1.603 -3.269 -2.104 1.00 0.00 C ATOM 226 C LYS A 20 0.134 -3.623 -2.310 1.00 0.00 C ATOM 227 O LYS A 20 -0.539 -3.047 -3.164 1.00 0.00 O ATOM 228 CB LYS A 20 1.718 -1.909 -1.412 1.00 0.00 C ATOM 229 CG LYS A 20 1.353 -1.943 0.062 1.00 0.00 C ATOM 230 CD LYS A 20 2.081 -0.862 0.842 1.00 0.00 C ATOM 231 CE LYS A 20 1.869 -1.017 2.341 1.00 0.00 C ATOM 232 NZ LYS A 20 3.032 -0.509 3.120 1.00 0.00 N ATOM 0 H LYS A 20 2.443 -2.322 -3.774 1.00 0.00 H new ATOM 0 HA LYS A 20 2.057 -4.032 -1.471 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.739 -1.543 -1.516 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.070 -1.196 -1.922 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.277 -1.812 0.174 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.600 -2.921 0.476 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.147 -0.905 0.618 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.728 0.119 0.523 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.969 -0.478 2.638 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.704 -2.068 2.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.849 -0.632 4.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.886 -1.040 2.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.174 0.500 2.914 1.00 0.00 H new ATOM 246 N ALA A 21 -0.358 -4.574 -1.522 1.00 0.00 N ATOM 247 CA ALA A 21 -1.748 -5.002 -1.617 1.00 0.00 C ATOM 248 C ALA A 21 -2.624 -4.244 -0.625 1.00 0.00 C ATOM 249 O ALA A 21 -2.381 -4.271 0.581 1.00 0.00 O ATOM 250 CB ALA A 21 -1.856 -6.501 -1.381 1.00 0.00 C ATOM 0 H ALA A 21 0.186 -5.062 -0.811 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.104 -4.777 -2.622 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.900 -6.807 -1.455 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.269 -7.031 -2.131 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.477 -6.741 -0.388 1.00 0.00 H new ATOM 256 N PHE A 22 -3.645 -3.567 -1.141 1.00 0.00 N ATOM 257 CA PHE A 22 -4.557 -2.800 -0.301 1.00 0.00 C ATOM 258 C PHE A 22 -5.944 -3.435 -0.283 1.00 0.00 C ATOM 259 O PHE A 22 -6.427 -3.931 -1.302 1.00 0.00 O ATOM 260 CB PHE A 22 -4.651 -1.357 -0.799 1.00 0.00 C ATOM 261 CG PHE A 22 -3.335 -0.632 -0.789 1.00 0.00 C ATOM 262 CD1 PHE A 22 -2.470 -0.725 -1.867 1.00 0.00 C ATOM 263 CD2 PHE A 22 -2.964 0.143 0.298 1.00 0.00 C ATOM 264 CE1 PHE A 22 -1.258 -0.060 -1.860 1.00 0.00 C ATOM 265 CE2 PHE A 22 -1.754 0.811 0.311 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.901 0.710 -0.770 1.00 0.00 C ATOM 0 H PHE A 22 -3.861 -3.534 -2.137 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.163 -2.801 0.715 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.049 -1.357 -1.814 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.362 -0.812 -0.177 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.746 -1.324 -2.723 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.628 0.226 1.145 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.591 -0.142 -2.706 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.476 1.411 1.165 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.044 1.232 -0.763 1.00 0.00 H new ATOM 276 N THR A 23 -6.582 -3.417 0.883 1.00 0.00 N ATOM 277 CA THR A 23 -7.912 -3.992 1.036 1.00 0.00 C ATOM 278 C THR A 23 -8.979 -3.070 0.458 1.00 0.00 C ATOM 279 O THR A 23 -10.171 -3.377 0.505 1.00 0.00 O ATOM 280 CB THR A 23 -8.238 -4.270 2.516 1.00 0.00 C ATOM 281 OG1 THR A 23 -8.711 -3.075 3.146 1.00 0.00 O ATOM 282 CG2 THR A 23 -7.010 -4.786 3.252 1.00 0.00 C ATOM 0 H THR A 23 -6.198 -3.010 1.736 1.00 0.00 H new ATOM 0 HA THR A 23 -7.913 -4.934 0.488 1.00 0.00 H new ATOM 0 HB THR A 23 -9.015 -5.034 2.558 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.918 -3.260 4.086 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.264 -4.975 4.295 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.670 -5.711 2.788 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.216 -4.041 3.201 1.00 0.00 H new ATOM 290 N ARG A 24 -8.545 -1.940 -0.089 1.00 0.00 N ATOM 291 CA ARG A 24 -9.464 -0.972 -0.677 1.00 0.00 C ATOM 292 C ARG A 24 -8.893 -0.397 -1.970 1.00 0.00 C ATOM 293 O ARG A 24 -7.720 -0.029 -2.035 1.00 0.00 O ATOM 294 CB ARG A 24 -9.751 0.157 0.313 1.00 0.00 C ATOM 295 CG ARG A 24 -10.247 -0.330 1.665 1.00 0.00 C ATOM 296 CD ARG A 24 -9.838 0.617 2.783 1.00 0.00 C ATOM 297 NE ARG A 24 -10.800 0.616 3.881 1.00 0.00 N ATOM 298 CZ ARG A 24 -10.500 0.983 5.122 1.00 0.00 C ATOM 299 NH1 ARG A 24 -9.270 1.379 5.420 1.00 0.00 N ATOM 300 NH2 ARG A 24 -11.430 0.955 6.067 1.00 0.00 N ATOM 0 H ARG A 24 -7.562 -1.671 -0.138 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.396 -1.487 -0.909 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.842 0.742 0.458 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.495 0.826 -0.118 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.333 -0.422 1.644 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.847 -1.324 1.864 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -8.857 0.329 3.161 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.743 1.627 2.385 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.755 0.317 3.684 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -8.552 1.402 4.696 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -9.042 1.660 6.373 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.377 0.651 5.841 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.198 1.237 7.019 1.00 0.00 H new ATOM 314 N LYS A 25 -9.731 -0.322 -2.999 1.00 0.00 N ATOM 315 CA LYS A 25 -9.313 0.209 -4.290 1.00 0.00 C ATOM 316 C LYS A 25 -8.993 1.697 -4.189 1.00 0.00 C ATOM 317 O LYS A 25 -8.007 2.170 -4.754 1.00 0.00 O ATOM 318 CB LYS A 25 -10.406 -0.018 -5.337 1.00 0.00 C ATOM 319 CG LYS A 25 -9.897 0.028 -6.767 1.00 0.00 C ATOM 320 CD LYS A 25 -10.977 0.497 -7.728 1.00 0.00 C ATOM 321 CE LYS A 25 -11.880 -0.650 -8.155 1.00 0.00 C ATOM 322 NZ LYS A 25 -12.825 -0.241 -9.231 1.00 0.00 N ATOM 0 H LYS A 25 -10.705 -0.623 -2.963 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.410 -0.319 -4.596 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -10.874 -0.986 -5.158 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -11.181 0.739 -5.211 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.039 0.698 -6.828 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.550 -0.962 -7.063 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.575 1.275 -7.253 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.514 0.944 -8.608 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.269 -1.482 -8.505 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -12.444 -1.009 -7.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.423 -1.050 -9.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -13.425 0.536 -8.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.288 0.077 -10.063 1.00 0.00 H new ATOM 336 N SER A 26 -9.831 2.430 -3.464 1.00 0.00 N ATOM 337 CA SER A 26 -9.639 3.865 -3.290 1.00 0.00 C ATOM 338 C SER A 26 -8.340 4.152 -2.542 1.00 0.00 C ATOM 339 O SER A 26 -7.548 5.001 -2.952 1.00 0.00 O ATOM 340 CB SER A 26 -10.821 4.472 -2.533 1.00 0.00 C ATOM 341 OG SER A 26 -11.997 4.453 -3.324 1.00 0.00 O ATOM 0 H SER A 26 -10.650 2.054 -2.987 1.00 0.00 H new ATOM 0 HA SER A 26 -9.578 4.321 -4.278 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.990 3.916 -1.611 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.587 5.498 -2.249 1.00 0.00 H new ATOM 0 HG SER A 26 -12.739 4.845 -2.817 1.00 0.00 H new ATOM 347 N THR A 27 -8.128 3.438 -1.441 1.00 0.00 N ATOM 348 CA THR A 27 -6.928 3.616 -0.634 1.00 0.00 C ATOM 349 C THR A 27 -5.669 3.479 -1.484 1.00 0.00 C ATOM 350 O THR A 27 -4.750 4.293 -1.384 1.00 0.00 O ATOM 351 CB THR A 27 -6.869 2.595 0.518 1.00 0.00 C ATOM 352 OG1 THR A 27 -7.995 2.769 1.385 1.00 0.00 O ATOM 353 CG2 THR A 27 -5.581 2.749 1.313 1.00 0.00 C ATOM 0 H THR A 27 -8.772 2.731 -1.088 1.00 0.00 H new ATOM 0 HA THR A 27 -6.974 4.622 -0.216 1.00 0.00 H new ATOM 0 HB THR A 27 -6.894 1.594 0.088 1.00 0.00 H new ATOM 0 HG1 THR A 27 -7.780 2.419 2.275 1.00 0.00 H new ATOM 0 HG21 THR A 27 -5.562 2.017 2.121 1.00 0.00 H new ATOM 0 HG22 THR A 27 -4.726 2.586 0.656 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.530 3.754 1.732 1.00 0.00 H new ATOM 361 N LEU A 28 -5.634 2.448 -2.319 1.00 0.00 N ATOM 362 CA LEU A 28 -4.487 2.205 -3.188 1.00 0.00 C ATOM 363 C LEU A 28 -4.321 3.336 -4.198 1.00 0.00 C ATOM 364 O LEU A 28 -3.255 3.944 -4.293 1.00 0.00 O ATOM 365 CB LEU A 28 -4.650 0.872 -3.920 1.00 0.00 C ATOM 366 CG LEU A 28 -3.919 0.747 -5.257 1.00 0.00 C ATOM 367 CD1 LEU A 28 -2.414 0.814 -5.051 1.00 0.00 C ATOM 368 CD2 LEU A 28 -4.306 -0.547 -5.958 1.00 0.00 C ATOM 0 H LEU A 28 -6.386 1.766 -2.414 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.593 2.163 -2.566 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.303 0.075 -3.263 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.713 0.703 -4.093 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.216 1.583 -5.891 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.911 0.723 -6.014 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.152 1.768 -4.593 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.099 -0.001 -4.399 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.776 -0.619 -6.908 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.039 -1.396 -5.328 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.381 -0.555 -6.141 1.00 0.00 H new ATOM 380 N SER A 29 -5.382 3.614 -4.948 1.00 0.00 N ATOM 381 CA SER A 29 -5.353 4.671 -5.952 1.00 0.00 C ATOM 382 C SER A 29 -4.631 5.905 -5.421 1.00 0.00 C ATOM 383 O SER A 29 -3.961 6.616 -6.169 1.00 0.00 O ATOM 384 CB SER A 29 -6.776 5.041 -6.375 1.00 0.00 C ATOM 385 OG SER A 29 -7.319 4.064 -7.247 1.00 0.00 O ATOM 0 H SER A 29 -6.273 3.122 -4.880 1.00 0.00 H new ATOM 0 HA SER A 29 -4.809 4.299 -6.820 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.408 5.137 -5.492 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.771 6.012 -6.870 1.00 0.00 H new ATOM 0 HG SER A 29 -7.608 3.285 -6.727 1.00 0.00 H new ATOM 391 N MET A 30 -4.774 6.153 -4.123 1.00 0.00 N ATOM 392 CA MET A 30 -4.135 7.301 -3.490 1.00 0.00 C ATOM 393 C MET A 30 -2.661 7.020 -3.215 1.00 0.00 C ATOM 394 O MET A 30 -1.825 7.922 -3.274 1.00 0.00 O ATOM 395 CB MET A 30 -4.851 7.655 -2.185 1.00 0.00 C ATOM 396 CG MET A 30 -6.308 8.042 -2.376 1.00 0.00 C ATOM 397 SD MET A 30 -6.904 9.160 -1.093 1.00 0.00 S ATOM 398 CE MET A 30 -8.181 8.156 -0.337 1.00 0.00 C ATOM 0 H MET A 30 -5.326 5.575 -3.490 1.00 0.00 H new ATOM 0 HA MET A 30 -4.204 8.146 -4.175 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.796 6.803 -1.507 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.325 8.479 -1.704 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.429 8.516 -3.350 1.00 0.00 H new ATOM 0 HG3 MET A 30 -6.921 7.141 -2.381 1.00 0.00 H new ATOM 0 HE1 MET A 30 -8.646 8.711 0.478 1.00 0.00 H new ATOM 0 HE2 MET A 30 -8.936 7.906 -1.082 1.00 0.00 H new ATOM 0 HE3 MET A 30 -7.739 7.239 0.054 1.00 0.00 H new ATOM 408 N HIS A 31 -2.349 5.763 -2.913 1.00 0.00 N ATOM 409 CA HIS A 31 -0.975 5.363 -2.630 1.00 0.00 C ATOM 410 C HIS A 31 -0.129 5.388 -3.899 1.00 0.00 C ATOM 411 O HIS A 31 1.026 5.810 -3.877 1.00 0.00 O ATOM 412 CB HIS A 31 -0.946 3.966 -2.010 1.00 0.00 C ATOM 413 CG HIS A 31 0.331 3.225 -2.263 1.00 0.00 C ATOM 414 ND1 HIS A 31 1.416 3.285 -1.414 1.00 0.00 N ATOM 415 CD2 HIS A 31 0.692 2.403 -3.276 1.00 0.00 C ATOM 416 CE1 HIS A 31 2.390 2.533 -1.895 1.00 0.00 C ATOM 417 NE2 HIS A 31 1.976 1.987 -3.024 1.00 0.00 N ATOM 0 H HIS A 31 -3.029 5.005 -2.858 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.554 6.076 -1.921 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.100 4.052 -0.934 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.779 3.384 -2.406 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.084 2.126 -4.124 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.360 2.389 -1.442 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.522 1.358 -3.613 1.00 0.00 H new ATOM 425 N GLN A 32 -0.713 4.931 -5.002 1.00 0.00 N ATOM 426 CA GLN A 32 -0.011 4.900 -6.280 1.00 0.00 C ATOM 427 C GLN A 32 0.514 6.284 -6.647 1.00 0.00 C ATOM 428 O GLN A 32 1.362 6.424 -7.528 1.00 0.00 O ATOM 429 CB GLN A 32 -0.938 4.384 -7.382 1.00 0.00 C ATOM 430 CG GLN A 32 -1.424 2.962 -7.153 1.00 0.00 C ATOM 431 CD GLN A 32 -1.689 2.220 -8.447 1.00 0.00 C ATOM 432 OE1 GLN A 32 -0.871 2.242 -9.368 1.00 0.00 O ATOM 433 NE2 GLN A 32 -2.836 1.556 -8.526 1.00 0.00 N ATOM 0 H GLN A 32 -1.669 4.578 -5.037 1.00 0.00 H new ATOM 0 HA GLN A 32 0.838 4.224 -6.183 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.801 5.046 -7.459 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.414 4.431 -8.337 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.680 2.417 -6.572 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.337 2.986 -6.559 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.485 1.564 -7.739 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.068 1.038 -9.373 1.00 0.00 H new ATOM 442 N LYS A 33 0.004 7.304 -5.966 1.00 0.00 N ATOM 443 CA LYS A 33 0.422 8.678 -6.218 1.00 0.00 C ATOM 444 C LYS A 33 1.847 8.913 -5.727 1.00 0.00 C ATOM 445 O LYS A 33 2.510 9.861 -6.148 1.00 0.00 O ATOM 446 CB LYS A 33 -0.533 9.658 -5.532 1.00 0.00 C ATOM 447 CG LYS A 33 -1.891 9.757 -6.207 1.00 0.00 C ATOM 448 CD LYS A 33 -2.537 11.111 -5.963 1.00 0.00 C ATOM 449 CE LYS A 33 -3.099 11.215 -4.554 1.00 0.00 C ATOM 450 NZ LYS A 33 -4.195 12.219 -4.467 1.00 0.00 N ATOM 0 H LYS A 33 -0.700 7.205 -5.235 1.00 0.00 H new ATOM 0 HA LYS A 33 0.395 8.847 -7.294 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.673 9.351 -4.496 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.074 10.646 -5.512 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.778 9.594 -7.279 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.543 8.969 -5.832 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.802 11.900 -6.122 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.336 11.270 -6.687 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.473 10.241 -4.239 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.301 11.488 -3.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.551 12.260 -3.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.832 13.154 -4.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.968 11.945 -5.107 1.00 0.00 H new ATOM 464 N ILE A 34 2.311 8.043 -4.837 1.00 0.00 N ATOM 465 CA ILE A 34 3.659 8.155 -4.291 1.00 0.00 C ATOM 466 C ILE A 34 4.706 7.772 -5.331 1.00 0.00 C ATOM 467 O ILE A 34 5.905 7.949 -5.114 1.00 0.00 O ATOM 468 CB ILE A 34 3.838 7.267 -3.046 1.00 0.00 C ATOM 469 CG1 ILE A 34 4.056 5.810 -3.460 1.00 0.00 C ATOM 470 CG2 ILE A 34 2.629 7.388 -2.131 1.00 0.00 C ATOM 471 CD1 ILE A 34 4.311 4.882 -2.293 1.00 0.00 C ATOM 0 H ILE A 34 1.775 7.253 -4.478 1.00 0.00 H new ATOM 0 HA ILE A 34 3.799 9.198 -4.005 1.00 0.00 H new ATOM 0 HB ILE A 34 4.718 7.606 -2.499 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.180 5.461 -4.007 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.901 5.758 -4.146 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.771 6.754 -1.255 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.515 8.425 -1.814 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.734 7.072 -2.667 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.457 3.866 -2.661 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.204 5.206 -1.759 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.456 4.904 -1.617 1.00 0.00 H new ATOM 483 N HIS A 35 4.245 7.247 -6.462 1.00 0.00 N ATOM 484 CA HIS A 35 5.143 6.841 -7.537 1.00 0.00 C ATOM 485 C HIS A 35 5.029 7.788 -8.728 1.00 0.00 C ATOM 486 O HIS A 35 5.999 8.012 -9.452 1.00 0.00 O ATOM 487 CB HIS A 35 4.830 5.410 -7.978 1.00 0.00 C ATOM 488 CG HIS A 35 4.936 4.406 -6.872 1.00 0.00 C ATOM 489 ND1 HIS A 35 3.980 3.703 -6.220 1.00 0.00 N flip ATOM 490 CD2 HIS A 35 6.137 4.026 -6.312 1.00 0.00 C flip ATOM 491 CE1 HIS A 35 4.615 2.919 -5.289 1.00 0.00 C flip ATOM 492 NE2 HIS A 35 5.917 3.132 -5.365 1.00 0.00 N flip ATOM 0 H HIS A 35 3.256 7.093 -6.657 1.00 0.00 H new ATOM 0 HA HIS A 35 6.164 6.883 -7.159 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.822 5.378 -8.391 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.512 5.128 -8.780 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.107 4.401 -6.603 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.129 2.239 -4.605 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.630 2.683 -4.791 1.00 0.00 H new