USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=9 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 -152:sc= -1.32 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.447 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -4.79! C(o=-15!,f=-18!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -8.67! C(o=-15!,f=-15!) USER MOD Single : A 16 THR OG1 : rot -26:sc= 0.234 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -49:sc= 1.02 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 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl -178:sc= 0 (180deg=-0.00327) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.065) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 133 N PHE A 13 -6.262 -4.899 -4.281 1.00 0.00 N ATOM 134 CA PHE A 13 -5.557 -4.318 -5.418 1.00 0.00 C ATOM 135 C PHE A 13 -4.081 -4.107 -5.093 1.00 0.00 C ATOM 136 O PHE A 13 -3.739 -3.437 -4.119 1.00 0.00 O ATOM 137 CB PHE A 13 -6.199 -2.988 -5.817 1.00 0.00 C ATOM 138 CG PHE A 13 -7.627 -3.121 -6.262 1.00 0.00 C ATOM 139 CD1 PHE A 13 -8.634 -3.357 -5.341 1.00 0.00 C ATOM 140 CD2 PHE A 13 -7.962 -3.008 -7.602 1.00 0.00 C ATOM 141 CE1 PHE A 13 -9.949 -3.481 -5.748 1.00 0.00 C ATOM 142 CE2 PHE A 13 -9.276 -3.130 -8.015 1.00 0.00 C ATOM 143 CZ PHE A 13 -10.270 -3.366 -7.086 1.00 0.00 C ATOM 0 HA PHE A 13 -5.630 -5.014 -6.254 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.153 -2.303 -4.970 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.616 -2.540 -6.622 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.389 -3.445 -4.293 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.188 -2.823 -8.332 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.725 -3.668 -5.020 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.524 -3.041 -9.062 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.297 -3.461 -7.406 1.00 0.00 H new ATOM 153 N GLU A 14 -3.212 -4.685 -5.916 1.00 0.00 N ATOM 154 CA GLU A 14 -1.773 -4.561 -5.716 1.00 0.00 C ATOM 155 C GLU A 14 -1.207 -3.405 -6.535 1.00 0.00 C ATOM 156 O GLU A 14 -1.682 -3.117 -7.634 1.00 0.00 O ATOM 157 CB GLU A 14 -1.068 -5.864 -6.098 1.00 0.00 C ATOM 158 CG GLU A 14 0.387 -5.919 -5.665 1.00 0.00 C ATOM 159 CD GLU A 14 1.139 -7.078 -6.291 1.00 0.00 C ATOM 160 OE1 GLU A 14 0.488 -8.074 -6.667 1.00 0.00 O ATOM 161 OE2 GLU A 14 2.380 -6.987 -6.405 1.00 0.00 O ATOM 0 H GLU A 14 -3.479 -5.243 -6.727 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.596 -4.356 -4.660 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.603 -6.701 -5.650 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -1.122 -5.993 -7.179 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.878 -4.984 -5.935 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.436 -6.003 -4.579 1.00 0.00 H new ATOM 168 N CYS A 15 -0.189 -2.746 -5.993 1.00 0.00 N ATOM 169 CA CYS A 15 0.443 -1.620 -6.671 1.00 0.00 C ATOM 170 C CYS A 15 1.447 -2.107 -7.712 1.00 0.00 C ATOM 171 O CYS A 15 2.427 -2.775 -7.382 1.00 0.00 O ATOM 172 CB CYS A 15 1.142 -0.713 -5.656 1.00 0.00 C ATOM 173 SG CYS A 15 1.771 0.845 -6.361 1.00 0.00 S ATOM 0 H CYS A 15 0.217 -2.972 -5.085 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.335 -1.051 -7.180 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.444 -0.480 -4.852 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.973 -1.259 -5.209 1.00 0.00 H new ATOM 0 HG CYS A 15 2.794 1.253 -5.669 1.00 0.00 H new ATOM 178 N THR A 16 1.197 -1.766 -8.972 1.00 0.00 N ATOM 179 CA THR A 16 2.077 -2.168 -10.062 1.00 0.00 C ATOM 180 C THR A 16 3.443 -1.504 -9.938 1.00 0.00 C ATOM 181 O THR A 16 4.407 -1.923 -10.579 1.00 0.00 O ATOM 182 CB THR A 16 1.470 -1.816 -11.433 1.00 0.00 C ATOM 183 OG1 THR A 16 2.299 -2.328 -12.482 1.00 0.00 O ATOM 184 CG2 THR A 16 1.320 -0.310 -11.589 1.00 0.00 C ATOM 0 H THR A 16 0.392 -1.212 -9.263 1.00 0.00 H new ATOM 0 HA THR A 16 2.194 -3.249 -9.992 1.00 0.00 H new ATOM 0 HB THR A 16 0.482 -2.272 -11.495 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.221 -2.409 -12.160 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.889 -0.086 -12.565 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.665 0.073 -10.807 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.298 0.164 -11.507 1.00 0.00 H new ATOM 192 N GLU A 17 3.519 -0.466 -9.111 1.00 0.00 N ATOM 193 CA GLU A 17 4.770 0.255 -8.904 1.00 0.00 C ATOM 194 C GLU A 17 5.692 -0.514 -7.963 1.00 0.00 C ATOM 195 O GLU A 17 6.771 -0.957 -8.358 1.00 0.00 O ATOM 196 CB GLU A 17 4.492 1.649 -8.338 1.00 0.00 C ATOM 197 CG GLU A 17 3.461 2.434 -9.131 1.00 0.00 C ATOM 198 CD GLU A 17 4.033 3.033 -10.400 1.00 0.00 C ATOM 199 OE1 GLU A 17 4.446 2.259 -11.288 1.00 0.00 O ATOM 200 OE2 GLU A 17 4.067 4.277 -10.506 1.00 0.00 O ATOM 0 H GLU A 17 2.730 -0.106 -8.574 1.00 0.00 H new ATOM 0 HA GLU A 17 5.267 0.355 -9.869 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.149 1.552 -7.308 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.424 2.213 -8.311 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.629 1.778 -9.386 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.058 3.232 -8.507 1.00 0.00 H new ATOM 207 N CYS A 18 5.261 -0.667 -6.716 1.00 0.00 N ATOM 208 CA CYS A 18 6.046 -1.381 -5.716 1.00 0.00 C ATOM 209 C CYS A 18 5.530 -2.805 -5.534 1.00 0.00 C ATOM 210 O CYS A 18 6.304 -3.761 -5.524 1.00 0.00 O ATOM 211 CB CYS A 18 6.007 -0.638 -4.380 1.00 0.00 C ATOM 212 SG CYS A 18 4.329 -0.390 -3.716 1.00 0.00 S ATOM 0 H CYS A 18 4.371 -0.306 -6.373 1.00 0.00 H new ATOM 0 HA CYS A 18 7.077 -1.429 -6.067 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.597 -1.193 -3.650 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.485 0.334 -4.503 1.00 0.00 H new ATOM 0 HG CYS A 18 4.400 0.245 -2.584 1.00 0.00 H new ATOM 217 N GLY A 19 4.215 -2.938 -5.390 1.00 0.00 N ATOM 218 CA GLY A 19 3.617 -4.249 -5.210 1.00 0.00 C ATOM 219 C GLY A 19 2.823 -4.352 -3.923 1.00 0.00 C ATOM 220 O GLY A 19 2.534 -5.451 -3.450 1.00 0.00 O ATOM 0 H GLY A 19 3.553 -2.162 -5.395 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.963 -4.466 -6.055 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.401 -5.006 -5.211 1.00 0.00 H new ATOM 224 N LYS A 20 2.472 -3.204 -3.353 1.00 0.00 N ATOM 225 CA LYS A 20 1.707 -3.169 -2.112 1.00 0.00 C ATOM 226 C LYS A 20 0.243 -3.515 -2.365 1.00 0.00 C ATOM 227 O LYS A 20 -0.392 -2.953 -3.256 1.00 0.00 O ATOM 228 CB LYS A 20 1.811 -1.786 -1.465 1.00 0.00 C ATOM 229 CG LYS A 20 1.669 -1.810 0.047 1.00 0.00 C ATOM 230 CD LYS A 20 2.170 -0.520 0.675 1.00 0.00 C ATOM 231 CE LYS A 20 1.488 -0.247 2.007 1.00 0.00 C ATOM 232 NZ LYS A 20 2.147 0.863 2.750 1.00 0.00 N ATOM 0 H LYS A 20 2.705 -2.286 -3.731 1.00 0.00 H new ATOM 0 HA LYS A 20 2.126 -3.913 -1.435 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.773 -1.344 -1.724 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.040 -1.139 -1.884 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.623 -1.963 0.313 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.227 -2.654 0.452 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.248 -0.581 0.823 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.988 0.312 -0.005 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.441 0.003 1.835 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.504 -1.151 2.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.653 1.018 3.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.139 0.614 2.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.109 1.732 2.181 1.00 0.00 H new ATOM 246 N ALA A 21 -0.286 -4.442 -1.573 1.00 0.00 N ATOM 247 CA ALA A 21 -1.676 -4.860 -1.709 1.00 0.00 C ATOM 248 C ALA A 21 -2.577 -4.090 -0.749 1.00 0.00 C ATOM 249 O ALA A 21 -2.285 -3.985 0.443 1.00 0.00 O ATOM 250 CB ALA A 21 -1.803 -6.357 -1.469 1.00 0.00 C ATOM 0 H ALA A 21 0.227 -4.918 -0.831 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.999 -4.638 -2.726 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.846 -6.655 -1.574 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.197 -6.895 -2.198 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.457 -6.595 -0.463 1.00 0.00 H new ATOM 256 N PHE A 22 -3.672 -3.553 -1.275 1.00 0.00 N ATOM 257 CA PHE A 22 -4.616 -2.791 -0.465 1.00 0.00 C ATOM 258 C PHE A 22 -6.011 -3.404 -0.535 1.00 0.00 C ATOM 259 O PHE A 22 -6.470 -3.813 -1.602 1.00 0.00 O ATOM 260 CB PHE A 22 -4.662 -1.335 -0.932 1.00 0.00 C ATOM 261 CG PHE A 22 -3.324 -0.653 -0.901 1.00 0.00 C ATOM 262 CD1 PHE A 22 -2.887 -0.004 0.243 1.00 0.00 C ATOM 263 CD2 PHE A 22 -2.502 -0.661 -2.017 1.00 0.00 C ATOM 264 CE1 PHE A 22 -1.656 0.624 0.274 1.00 0.00 C ATOM 265 CE2 PHE A 22 -1.270 -0.035 -1.992 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.847 0.609 -0.845 1.00 0.00 C ATOM 0 H PHE A 22 -3.928 -3.631 -2.259 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.276 -2.822 0.570 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.055 -1.300 -1.948 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.358 -0.781 -0.302 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.516 0.011 1.121 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.828 -1.162 -2.916 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.327 1.126 1.172 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.639 -0.049 -2.868 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.115 1.100 -0.824 1.00 0.00 H new ATOM 276 N THR A 23 -6.683 -3.464 0.611 1.00 0.00 N ATOM 277 CA THR A 23 -8.025 -4.028 0.682 1.00 0.00 C ATOM 278 C THR A 23 -9.079 -2.982 0.339 1.00 0.00 C ATOM 279 O THR A 23 -10.231 -3.086 0.762 1.00 0.00 O ATOM 280 CB THR A 23 -8.321 -4.600 2.081 1.00 0.00 C ATOM 281 OG1 THR A 23 -9.593 -5.258 2.082 1.00 0.00 O ATOM 282 CG2 THR A 23 -8.313 -3.498 3.129 1.00 0.00 C ATOM 0 H THR A 23 -6.319 -3.129 1.503 1.00 0.00 H new ATOM 0 HA THR A 23 -8.068 -4.836 -0.048 1.00 0.00 H new ATOM 0 HB THR A 23 -7.540 -5.319 2.328 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.266 -4.669 1.683 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.524 -3.926 4.109 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.334 -3.019 3.146 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.075 -2.758 2.884 1.00 0.00 H new ATOM 290 N ARG A 24 -8.679 -1.974 -0.429 1.00 0.00 N ATOM 291 CA ARG A 24 -9.590 -0.908 -0.828 1.00 0.00 C ATOM 292 C ARG A 24 -9.085 -0.202 -2.082 1.00 0.00 C ATOM 293 O ARG A 24 -8.067 0.490 -2.051 1.00 0.00 O ATOM 294 CB ARG A 24 -9.755 0.102 0.309 1.00 0.00 C ATOM 295 CG ARG A 24 -10.508 -0.448 1.509 1.00 0.00 C ATOM 296 CD ARG A 24 -10.778 0.635 2.542 1.00 0.00 C ATOM 297 NE ARG A 24 -12.051 1.311 2.306 1.00 0.00 N ATOM 298 CZ ARG A 24 -13.230 0.792 2.631 1.00 0.00 C ATOM 299 NH1 ARG A 24 -13.297 -0.402 3.202 1.00 0.00 N ATOM 300 NH2 ARG A 24 -14.344 1.468 2.384 1.00 0.00 N ATOM 0 H ARG A 24 -7.729 -1.873 -0.788 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.559 -1.356 -1.050 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.769 0.437 0.632 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.281 0.979 -0.069 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.452 -0.882 1.180 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.930 -1.252 1.965 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.782 0.193 3.538 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.970 1.366 2.521 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.034 2.232 1.868 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.442 -0.925 3.393 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.203 -0.798 3.451 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.296 2.387 1.944 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.249 1.069 2.634 1.00 0.00 H new ATOM 314 N LYS A 25 -9.803 -0.381 -3.186 1.00 0.00 N ATOM 315 CA LYS A 25 -9.429 0.239 -4.451 1.00 0.00 C ATOM 316 C LYS A 25 -9.165 1.731 -4.269 1.00 0.00 C ATOM 317 O LYS A 25 -8.337 2.314 -4.970 1.00 0.00 O ATOM 318 CB LYS A 25 -10.532 0.029 -5.491 1.00 0.00 C ATOM 319 CG LYS A 25 -10.235 0.678 -6.832 1.00 0.00 C ATOM 320 CD LYS A 25 -11.513 1.023 -7.579 1.00 0.00 C ATOM 321 CE LYS A 25 -12.003 -0.150 -8.415 1.00 0.00 C ATOM 322 NZ LYS A 25 -11.391 -0.158 -9.773 1.00 0.00 N ATOM 0 H LYS A 25 -10.648 -0.951 -3.230 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.512 -0.234 -4.802 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -10.681 -1.041 -5.639 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -11.468 0.430 -5.102 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.647 1.583 -6.677 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.629 0.004 -7.437 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -12.286 1.312 -6.866 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.338 1.883 -8.225 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.766 -1.084 -7.905 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -13.088 -0.103 -8.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.750 -0.972 -10.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.638 0.722 -10.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.357 -0.229 -9.687 1.00 0.00 H new ATOM 336 N SER A 26 -9.872 2.341 -3.324 1.00 0.00 N ATOM 337 CA SER A 26 -9.715 3.765 -3.052 1.00 0.00 C ATOM 338 C SER A 26 -8.361 4.049 -2.408 1.00 0.00 C ATOM 339 O SER A 26 -7.586 4.870 -2.901 1.00 0.00 O ATOM 340 CB SER A 26 -10.839 4.259 -2.139 1.00 0.00 C ATOM 341 OG SER A 26 -10.899 5.674 -2.123 1.00 0.00 O ATOM 0 H SER A 26 -10.559 1.872 -2.734 1.00 0.00 H new ATOM 0 HA SER A 26 -9.766 4.298 -4.001 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.792 3.855 -2.480 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.679 3.887 -1.127 1.00 0.00 H new ATOM 0 HG SER A 26 -11.626 5.964 -1.534 1.00 0.00 H new ATOM 347 N THR A 27 -8.082 3.365 -1.304 1.00 0.00 N ATOM 348 CA THR A 27 -6.824 3.543 -0.591 1.00 0.00 C ATOM 349 C THR A 27 -5.635 3.442 -1.540 1.00 0.00 C ATOM 350 O THR A 27 -4.738 4.285 -1.520 1.00 0.00 O ATOM 351 CB THR A 27 -6.661 2.500 0.531 1.00 0.00 C ATOM 352 OG1 THR A 27 -7.580 2.775 1.593 1.00 0.00 O ATOM 353 CG2 THR A 27 -5.238 2.503 1.070 1.00 0.00 C ATOM 0 H THR A 27 -8.711 2.681 -0.883 1.00 0.00 H new ATOM 0 HA THR A 27 -6.850 4.539 -0.150 1.00 0.00 H new ATOM 0 HB THR A 27 -6.873 1.515 0.115 1.00 0.00 H new ATOM 0 HG1 THR A 27 -7.471 2.106 2.301 1.00 0.00 H new ATOM 0 HG21 THR A 27 -5.147 1.759 1.861 1.00 0.00 H new ATOM 0 HG22 THR A 27 -4.543 2.264 0.265 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.003 3.489 1.471 1.00 0.00 H new ATOM 361 N LEU A 28 -5.635 2.406 -2.372 1.00 0.00 N ATOM 362 CA LEU A 28 -4.556 2.195 -3.331 1.00 0.00 C ATOM 363 C LEU A 28 -4.397 3.405 -4.246 1.00 0.00 C ATOM 364 O LEU A 28 -3.323 4.002 -4.321 1.00 0.00 O ATOM 365 CB LEU A 28 -4.826 0.942 -4.165 1.00 0.00 C ATOM 366 CG LEU A 28 -4.017 0.808 -5.456 1.00 0.00 C ATOM 367 CD1 LEU A 28 -2.527 0.788 -5.152 1.00 0.00 C ATOM 368 CD2 LEU A 28 -4.426 -0.448 -6.213 1.00 0.00 C ATOM 0 H LEU A 28 -6.370 1.699 -2.402 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.629 2.060 -2.774 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.630 0.068 -3.544 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.886 0.921 -4.420 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.227 1.673 -6.086 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.967 0.692 -6.082 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.245 1.715 -4.653 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.299 -0.058 -4.503 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.840 -0.528 -7.129 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.245 -1.324 -5.590 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.485 -0.393 -6.463 1.00 0.00 H new ATOM 380 N SER A 29 -5.474 3.762 -4.939 1.00 0.00 N ATOM 381 CA SER A 29 -5.453 4.900 -5.851 1.00 0.00 C ATOM 382 C SER A 29 -4.690 6.071 -5.241 1.00 0.00 C ATOM 383 O SER A 29 -4.027 6.830 -5.948 1.00 0.00 O ATOM 384 CB SER A 29 -6.881 5.330 -6.195 1.00 0.00 C ATOM 385 OG SER A 29 -6.882 6.354 -7.175 1.00 0.00 O ATOM 0 H SER A 29 -6.371 3.280 -4.886 1.00 0.00 H new ATOM 0 HA SER A 29 -4.943 4.594 -6.764 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.445 4.472 -6.560 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.385 5.683 -5.295 1.00 0.00 H new ATOM 0 HG SER A 29 -7.806 6.611 -7.379 1.00 0.00 H new ATOM 391 N MET A 30 -4.788 6.212 -3.923 1.00 0.00 N ATOM 392 CA MET A 30 -4.106 7.290 -3.216 1.00 0.00 C ATOM 393 C MET A 30 -2.639 6.944 -2.983 1.00 0.00 C ATOM 394 O MET A 30 -1.777 7.824 -2.977 1.00 0.00 O ATOM 395 CB MET A 30 -4.796 7.568 -1.879 1.00 0.00 C ATOM 396 CG MET A 30 -6.219 8.082 -2.024 1.00 0.00 C ATOM 397 SD MET A 30 -6.776 9.001 -0.576 1.00 0.00 S ATOM 398 CE MET A 30 -6.814 7.701 0.655 1.00 0.00 C ATOM 0 H MET A 30 -5.333 5.593 -3.323 1.00 0.00 H new ATOM 0 HA MET A 30 -4.155 8.186 -3.835 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.808 6.652 -1.288 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.210 8.299 -1.322 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.282 8.724 -2.903 1.00 0.00 H new ATOM 0 HG3 MET A 30 -6.890 7.240 -2.195 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.175 8.106 1.601 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.481 6.905 0.323 1.00 0.00 H new ATOM 0 HE3 MET A 30 -5.810 7.300 0.792 1.00 0.00 H new ATOM 408 N HIS A 31 -2.361 5.658 -2.792 1.00 0.00 N ATOM 409 CA HIS A 31 -0.998 5.197 -2.559 1.00 0.00 C ATOM 410 C HIS A 31 -0.174 5.267 -3.841 1.00 0.00 C ATOM 411 O HIS A 31 0.984 5.684 -3.824 1.00 0.00 O ATOM 412 CB HIS A 31 -1.006 3.766 -2.021 1.00 0.00 C ATOM 413 CG HIS A 31 0.261 3.016 -2.296 1.00 0.00 C ATOM 414 ND1 HIS A 31 1.344 3.030 -1.442 1.00 0.00 N ATOM 415 CD2 HIS A 31 0.614 2.224 -3.336 1.00 0.00 C ATOM 416 CE1 HIS A 31 2.309 2.281 -1.947 1.00 0.00 C ATOM 417 NE2 HIS A 31 1.891 1.780 -3.095 1.00 0.00 N ATOM 0 H HIS A 31 -3.062 4.917 -2.794 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.541 5.853 -1.818 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.177 3.792 -0.945 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.842 3.225 -2.463 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.005 1.986 -4.195 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.275 2.108 -1.497 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.429 1.163 -3.704 1.00 0.00 H new ATOM 425 N GLN A 32 -0.779 4.854 -4.951 1.00 0.00 N ATOM 426 CA GLN A 32 -0.100 4.869 -6.241 1.00 0.00 C ATOM 427 C GLN A 32 0.428 6.263 -6.563 1.00 0.00 C ATOM 428 O GLN A 32 1.296 6.427 -7.420 1.00 0.00 O ATOM 429 CB GLN A 32 -1.050 4.402 -7.346 1.00 0.00 C ATOM 430 CG GLN A 32 -1.248 2.896 -7.381 1.00 0.00 C ATOM 431 CD GLN A 32 -1.823 2.414 -8.699 1.00 0.00 C ATOM 432 OE1 GLN A 32 -2.697 3.058 -9.281 1.00 0.00 O ATOM 433 NE2 GLN A 32 -1.335 1.275 -9.177 1.00 0.00 N ATOM 0 H GLN A 32 -1.737 4.505 -4.982 1.00 0.00 H new ATOM 0 HA GLN A 32 0.747 4.185 -6.186 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.018 4.884 -7.209 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.663 4.732 -8.310 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.292 2.403 -7.204 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.913 2.602 -6.569 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.611 0.774 -8.662 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.684 0.901 -10.060 1.00 0.00 H new ATOM 442 N LYS A 33 -0.102 7.265 -5.870 1.00 0.00 N ATOM 443 CA LYS A 33 0.315 8.646 -6.081 1.00 0.00 C ATOM 444 C LYS A 33 1.740 8.866 -5.583 1.00 0.00 C ATOM 445 O LYS A 33 2.354 9.895 -5.865 1.00 0.00 O ATOM 446 CB LYS A 33 -0.640 9.604 -5.365 1.00 0.00 C ATOM 447 CG LYS A 33 -1.980 9.760 -6.061 1.00 0.00 C ATOM 448 CD LYS A 33 -2.650 11.073 -5.693 1.00 0.00 C ATOM 449 CE LYS A 33 -3.505 10.932 -4.443 1.00 0.00 C ATOM 450 NZ LYS A 33 -4.141 12.222 -4.057 1.00 0.00 N ATOM 0 H LYS A 33 -0.822 7.146 -5.157 1.00 0.00 H new ATOM 0 HA LYS A 33 0.287 8.848 -7.152 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.807 9.245 -4.349 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.166 10.582 -5.284 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.838 9.713 -7.141 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.631 8.929 -5.789 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.890 11.837 -5.531 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.270 11.411 -6.523 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -4.278 10.183 -4.615 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.888 10.571 -3.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.715 12.084 -3.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.403 12.930 -3.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.750 12.554 -4.832 1.00 0.00 H new ATOM 464 N ILE A 34 2.260 7.892 -4.844 1.00 0.00 N ATOM 465 CA ILE A 34 3.614 7.979 -4.310 1.00 0.00 C ATOM 466 C ILE A 34 4.650 7.683 -5.388 1.00 0.00 C ATOM 467 O ILE A 34 5.841 7.939 -5.207 1.00 0.00 O ATOM 468 CB ILE A 34 3.819 7.004 -3.135 1.00 0.00 C ATOM 469 CG1 ILE A 34 4.012 5.578 -3.655 1.00 0.00 C ATOM 470 CG2 ILE A 34 2.637 7.069 -2.180 1.00 0.00 C ATOM 471 CD1 ILE A 34 4.314 4.573 -2.566 1.00 0.00 C ATOM 0 H ILE A 34 1.765 7.034 -4.601 1.00 0.00 H new ATOM 0 HA ILE A 34 3.747 9.000 -3.952 1.00 0.00 H new ATOM 0 HB ILE A 34 4.717 7.298 -2.591 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.111 5.268 -4.184 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.826 5.571 -4.380 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.797 6.374 -1.355 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.541 8.082 -1.788 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.725 6.798 -2.711 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.439 3.584 -3.008 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.231 4.859 -2.051 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.490 4.551 -1.853 1.00 0.00 H new ATOM 483 N HIS A 35 4.189 7.144 -6.513 1.00 0.00 N ATOM 484 CA HIS A 35 5.076 6.816 -7.623 1.00 0.00 C ATOM 485 C HIS A 35 4.855 7.768 -8.795 1.00 0.00 C ATOM 486 O HIS A 35 5.757 7.997 -9.601 1.00 0.00 O ATOM 487 CB HIS A 35 4.851 5.373 -8.074 1.00 0.00 C ATOM 488 CG HIS A 35 4.874 4.383 -6.949 1.00 0.00 C ATOM 489 ND1 HIS A 35 6.033 3.995 -6.312 1.00 0.00 N ATOM 490 CD2 HIS A 35 3.870 3.704 -6.347 1.00 0.00 C ATOM 491 CE1 HIS A 35 5.742 3.118 -5.368 1.00 0.00 C ATOM 492 NE2 HIS A 35 4.435 2.924 -5.368 1.00 0.00 N ATOM 0 H HIS A 35 3.207 6.925 -6.679 1.00 0.00 H new ATOM 0 HA HIS A 35 6.104 6.925 -7.278 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.891 5.307 -8.586 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.619 5.104 -8.800 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.969 4.332 -6.535 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.820 3.764 -6.591 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.452 2.641 -4.708 1.00 0.00 H new