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 20:sc= -0.734 USER MOD Set 1.2: A 18 CYS SG : rot -53:sc= -0.518 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -4.84! C(o=-8.7!,f=-12!) USER MOD Set 1.4: A 35 HIS :FLIP no HD1:sc= -2.59 F(o=-9.7!,f=-8.7) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0674) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 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 -130:sc= -0.0196 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.572 X(o=-0.57,f=-0.35) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 133 N PHE A 13 -6.396 -5.114 -4.456 1.00 0.00 N ATOM 134 CA PHE A 13 -5.689 -4.307 -5.444 1.00 0.00 C ATOM 135 C PHE A 13 -4.232 -4.105 -5.039 1.00 0.00 C ATOM 136 O PHE A 13 -3.943 -3.582 -3.963 1.00 0.00 O ATOM 137 CB PHE A 13 -6.376 -2.951 -5.612 1.00 0.00 C ATOM 138 CG PHE A 13 -7.801 -3.054 -6.076 1.00 0.00 C ATOM 139 CD1 PHE A 13 -8.769 -3.619 -5.262 1.00 0.00 C ATOM 140 CD2 PHE A 13 -8.172 -2.585 -7.326 1.00 0.00 C ATOM 141 CE1 PHE A 13 -10.081 -3.716 -5.686 1.00 0.00 C ATOM 142 CE2 PHE A 13 -9.483 -2.679 -7.756 1.00 0.00 C ATOM 143 CZ PHE A 13 -10.438 -3.244 -6.934 1.00 0.00 C ATOM 0 HA PHE A 13 -5.713 -4.839 -6.395 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.350 -2.419 -4.661 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.812 -2.353 -6.328 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.495 -3.988 -4.285 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.429 -2.141 -7.972 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.826 -4.160 -5.042 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.759 -2.311 -8.733 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.463 -3.317 -7.267 1.00 0.00 H new ATOM 153 N GLU A 14 -3.318 -4.525 -5.909 1.00 0.00 N ATOM 154 CA GLU A 14 -1.891 -4.391 -5.641 1.00 0.00 C ATOM 155 C GLU A 14 -1.283 -3.269 -6.478 1.00 0.00 C ATOM 156 O GLU A 14 -1.699 -3.030 -7.612 1.00 0.00 O ATOM 157 CB GLU A 14 -1.169 -5.708 -5.932 1.00 0.00 C ATOM 158 CG GLU A 14 0.213 -5.796 -5.308 1.00 0.00 C ATOM 159 CD GLU A 14 0.841 -7.167 -5.470 1.00 0.00 C ATOM 160 OE1 GLU A 14 0.377 -8.115 -4.805 1.00 0.00 O ATOM 161 OE2 GLU A 14 1.797 -7.290 -6.265 1.00 0.00 O ATOM 0 H GLU A 14 -3.540 -4.960 -6.804 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.767 -4.142 -4.587 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.777 -6.535 -5.565 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -1.080 -5.833 -7.011 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.861 -5.048 -5.764 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.144 -5.555 -4.247 1.00 0.00 H new ATOM 168 N CYS A 15 -0.296 -2.584 -5.910 1.00 0.00 N ATOM 169 CA CYS A 15 0.370 -1.487 -6.601 1.00 0.00 C ATOM 170 C CYS A 15 1.343 -2.016 -7.650 1.00 0.00 C ATOM 171 O CYS A 15 2.343 -2.655 -7.321 1.00 0.00 O ATOM 172 CB CYS A 15 1.114 -0.602 -5.599 1.00 0.00 C ATOM 173 SG CYS A 15 1.699 0.978 -6.293 1.00 0.00 S ATOM 0 H CYS A 15 0.060 -2.770 -4.972 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.392 -0.892 -7.105 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.456 -0.394 -4.755 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.969 -1.154 -5.208 1.00 0.00 H new ATOM 0 HG CYS A 15 1.030 1.252 -7.373 1.00 0.00 H new ATOM 178 N THR A 16 1.044 -1.745 -8.917 1.00 0.00 N ATOM 179 CA THR A 16 1.891 -2.194 -10.015 1.00 0.00 C ATOM 180 C THR A 16 3.261 -1.528 -9.961 1.00 0.00 C ATOM 181 O THR A 16 4.165 -1.885 -10.716 1.00 0.00 O ATOM 182 CB THR A 16 1.243 -1.899 -11.381 1.00 0.00 C ATOM 183 OG1 THR A 16 -0.065 -2.479 -11.439 1.00 0.00 O ATOM 184 CG2 THR A 16 2.097 -2.447 -12.515 1.00 0.00 C ATOM 0 H THR A 16 0.221 -1.217 -9.208 1.00 0.00 H new ATOM 0 HA THR A 16 2.009 -3.272 -9.902 1.00 0.00 H new ATOM 0 HB THR A 16 1.166 -0.818 -11.495 1.00 0.00 H new ATOM 0 HG1 THR A 16 -0.470 -2.285 -12.310 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.619 -2.227 -13.470 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.082 -1.981 -12.486 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.202 -3.526 -12.403 1.00 0.00 H new ATOM 192 N GLU A 17 3.408 -0.560 -9.061 1.00 0.00 N ATOM 193 CA GLU A 17 4.670 0.155 -8.910 1.00 0.00 C ATOM 194 C GLU A 17 5.596 -0.575 -7.942 1.00 0.00 C ATOM 195 O GLU A 17 6.694 -0.992 -8.310 1.00 0.00 O ATOM 196 CB GLU A 17 4.417 1.580 -8.413 1.00 0.00 C ATOM 197 CG GLU A 17 3.444 2.363 -9.280 1.00 0.00 C ATOM 198 CD GLU A 17 4.015 2.692 -10.646 1.00 0.00 C ATOM 199 OE1 GLU A 17 4.885 3.584 -10.726 1.00 0.00 O ATOM 200 OE2 GLU A 17 3.591 2.058 -11.635 1.00 0.00 O ATOM 0 H GLU A 17 2.670 -0.254 -8.427 1.00 0.00 H new ATOM 0 HA GLU A 17 5.153 0.198 -9.886 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.030 1.537 -7.395 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.366 2.115 -8.372 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.527 1.786 -9.403 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.173 3.288 -8.771 1.00 0.00 H new ATOM 207 N CYS A 18 5.145 -0.726 -6.701 1.00 0.00 N ATOM 208 CA CYS A 18 5.932 -1.405 -5.678 1.00 0.00 C ATOM 209 C CYS A 18 5.432 -2.831 -5.464 1.00 0.00 C ATOM 210 O CYS A 18 6.223 -3.761 -5.314 1.00 0.00 O ATOM 211 CB CYS A 18 5.873 -0.629 -4.361 1.00 0.00 C ATOM 212 SG CYS A 18 4.185 -0.375 -3.723 1.00 0.00 S ATOM 0 H CYS A 18 4.238 -0.387 -6.379 1.00 0.00 H new ATOM 0 HA CYS A 18 6.966 -1.449 -6.020 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.457 -1.162 -3.611 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.347 0.342 -4.502 1.00 0.00 H new ATOM 0 HG CYS A 18 3.448 0.164 -4.648 1.00 0.00 H new ATOM 217 N GLY A 19 4.112 -2.994 -5.451 1.00 0.00 N ATOM 218 CA GLY A 19 3.529 -4.308 -5.255 1.00 0.00 C ATOM 219 C GLY A 19 2.797 -4.426 -3.933 1.00 0.00 C ATOM 220 O GLY A 19 2.635 -5.524 -3.400 1.00 0.00 O ATOM 0 H GLY A 19 3.437 -2.239 -5.573 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.837 -4.520 -6.070 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.315 -5.061 -5.300 1.00 0.00 H new ATOM 224 N LYS A 20 2.354 -3.292 -3.400 1.00 0.00 N ATOM 225 CA LYS A 20 1.635 -3.271 -2.132 1.00 0.00 C ATOM 226 C LYS A 20 0.158 -3.590 -2.338 1.00 0.00 C ATOM 227 O LYS A 20 -0.495 -3.013 -3.207 1.00 0.00 O ATOM 228 CB LYS A 20 1.784 -1.904 -1.460 1.00 0.00 C ATOM 229 CG LYS A 20 1.611 -1.945 0.048 1.00 0.00 C ATOM 230 CD LYS A 20 2.123 -0.674 0.703 1.00 0.00 C ATOM 231 CE LYS A 20 2.010 -0.743 2.218 1.00 0.00 C ATOM 232 NZ LYS A 20 2.984 -1.706 2.803 1.00 0.00 N ATOM 0 H LYS A 20 2.481 -2.375 -3.827 1.00 0.00 H new ATOM 0 HA LYS A 20 2.067 -4.036 -1.486 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.769 -1.499 -1.693 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.049 -1.219 -1.883 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.557 -2.081 0.291 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.145 -2.805 0.453 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.164 -0.512 0.422 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.556 0.181 0.333 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.180 0.247 2.640 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.997 -1.038 2.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.983 -1.614 3.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.714 -2.675 2.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.936 -1.501 2.438 1.00 0.00 H new ATOM 246 N ALA A 21 -0.362 -4.511 -1.533 1.00 0.00 N ATOM 247 CA ALA A 21 -1.763 -4.903 -1.626 1.00 0.00 C ATOM 248 C ALA A 21 -2.618 -4.122 -0.635 1.00 0.00 C ATOM 249 O ALA A 21 -2.314 -4.069 0.557 1.00 0.00 O ATOM 250 CB ALA A 21 -1.909 -6.399 -1.388 1.00 0.00 C ATOM 0 H ALA A 21 0.166 -4.999 -0.809 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.114 -4.670 -2.631 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.960 -6.678 -1.460 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.336 -6.944 -2.138 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.535 -6.648 -0.395 1.00 0.00 H new ATOM 256 N PHE A 22 -3.690 -3.515 -1.135 1.00 0.00 N ATOM 257 CA PHE A 22 -4.589 -2.735 -0.293 1.00 0.00 C ATOM 258 C PHE A 22 -5.973 -3.375 -0.235 1.00 0.00 C ATOM 259 O PHE A 22 -6.509 -3.817 -1.252 1.00 0.00 O ATOM 260 CB PHE A 22 -4.699 -1.302 -0.818 1.00 0.00 C ATOM 261 CG PHE A 22 -3.386 -0.573 -0.851 1.00 0.00 C ATOM 262 CD1 PHE A 22 -2.479 -0.799 -1.874 1.00 0.00 C ATOM 263 CD2 PHE A 22 -3.059 0.337 0.141 1.00 0.00 C ATOM 264 CE1 PHE A 22 -1.270 -0.130 -1.906 1.00 0.00 C ATOM 265 CE2 PHE A 22 -1.852 1.010 0.114 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.957 0.776 -0.911 1.00 0.00 C ATOM 0 H PHE A 22 -3.957 -3.549 -2.119 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.175 -2.715 0.715 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.119 -1.323 -1.824 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.398 -0.747 -0.192 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.719 -1.505 -2.655 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.756 0.523 0.945 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.571 -0.315 -2.708 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.609 1.717 0.893 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.013 1.301 -0.935 1.00 0.00 H new ATOM 276 N THR A 23 -6.548 -3.423 0.963 1.00 0.00 N ATOM 277 CA THR A 23 -7.868 -4.010 1.155 1.00 0.00 C ATOM 278 C THR A 23 -8.940 -3.198 0.438 1.00 0.00 C ATOM 279 O THR A 23 -10.104 -3.596 0.388 1.00 0.00 O ATOM 280 CB THR A 23 -8.227 -4.107 2.650 1.00 0.00 C ATOM 281 OG1 THR A 23 -7.250 -4.895 3.339 1.00 0.00 O ATOM 282 CG2 THR A 23 -9.605 -4.723 2.836 1.00 0.00 C ATOM 0 H THR A 23 -6.119 -3.062 1.815 1.00 0.00 H new ATOM 0 HA THR A 23 -7.833 -5.014 0.731 1.00 0.00 H new ATOM 0 HB THR A 23 -8.237 -3.099 3.064 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.485 -4.950 4.289 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.837 -4.781 3.899 1.00 0.00 H new ATOM 0 HG22 THR A 23 -10.350 -4.105 2.335 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.617 -5.725 2.407 1.00 0.00 H new ATOM 290 N ARG A 24 -8.541 -2.058 -0.117 1.00 0.00 N ATOM 291 CA ARG A 24 -9.469 -1.190 -0.832 1.00 0.00 C ATOM 292 C ARG A 24 -8.788 -0.537 -2.031 1.00 0.00 C ATOM 293 O ARG A 24 -7.649 -0.079 -1.939 1.00 0.00 O ATOM 294 CB ARG A 24 -10.018 -0.113 0.106 1.00 0.00 C ATOM 295 CG ARG A 24 -10.684 -0.673 1.352 1.00 0.00 C ATOM 296 CD ARG A 24 -10.566 0.287 2.526 1.00 0.00 C ATOM 297 NE ARG A 24 -9.174 0.520 2.904 1.00 0.00 N ATOM 298 CZ ARG A 24 -8.804 0.996 4.087 1.00 0.00 C ATOM 299 NH1 ARG A 24 -9.717 1.287 5.004 1.00 0.00 N ATOM 300 NH2 ARG A 24 -7.518 1.181 4.357 1.00 0.00 N ATOM 0 H ARG A 24 -7.581 -1.714 -0.085 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.295 -1.802 -1.194 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.203 0.546 0.405 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.739 0.498 -0.438 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.736 -0.870 1.146 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.226 -1.627 1.613 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.035 1.236 2.267 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.111 -0.115 3.380 1.00 0.00 H new ATOM 0 HE ARG A 24 -8.447 0.305 2.222 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -10.707 1.145 4.801 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -9.430 1.652 5.912 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -6.812 0.957 3.655 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.235 1.547 5.266 1.00 0.00 H new ATOM 314 N LYS A 25 -9.494 -0.497 -3.156 1.00 0.00 N ATOM 315 CA LYS A 25 -8.960 0.100 -4.374 1.00 0.00 C ATOM 316 C LYS A 25 -8.874 1.617 -4.244 1.00 0.00 C ATOM 317 O LYS A 25 -7.990 2.250 -4.821 1.00 0.00 O ATOM 318 CB LYS A 25 -9.835 -0.270 -5.574 1.00 0.00 C ATOM 319 CG LYS A 25 -9.398 0.387 -6.872 1.00 0.00 C ATOM 320 CD LYS A 25 -10.087 1.725 -7.079 1.00 0.00 C ATOM 321 CE LYS A 25 -11.528 1.545 -7.533 1.00 0.00 C ATOM 322 NZ LYS A 25 -12.367 2.729 -7.198 1.00 0.00 N ATOM 0 H LYS A 25 -10.438 -0.871 -3.249 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.955 -0.292 -4.530 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.822 -1.352 -5.702 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -10.866 0.014 -5.362 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.318 0.531 -6.862 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.624 -0.273 -7.709 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.065 2.294 -6.150 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.540 2.306 -7.822 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.551 1.376 -8.610 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.949 0.657 -7.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.341 2.567 -7.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.366 2.875 -6.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.981 3.572 -7.668 1.00 0.00 H new ATOM 336 N SER A 26 -9.796 2.195 -3.480 1.00 0.00 N ATOM 337 CA SER A 26 -9.825 3.638 -3.275 1.00 0.00 C ATOM 338 C SER A 26 -8.619 4.095 -2.460 1.00 0.00 C ATOM 339 O SER A 26 -8.006 5.122 -2.756 1.00 0.00 O ATOM 340 CB SER A 26 -11.118 4.049 -2.569 1.00 0.00 C ATOM 341 OG SER A 26 -11.278 3.347 -1.349 1.00 0.00 O ATOM 0 H SER A 26 -10.533 1.685 -2.993 1.00 0.00 H new ATOM 0 HA SER A 26 -9.785 4.120 -4.252 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.105 5.122 -2.376 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.970 3.852 -3.220 1.00 0.00 H new ATOM 0 HG SER A 26 -12.111 3.629 -0.916 1.00 0.00 H new ATOM 347 N THR A 27 -8.284 3.326 -1.429 1.00 0.00 N ATOM 348 CA THR A 27 -7.154 3.651 -0.568 1.00 0.00 C ATOM 349 C THR A 27 -5.834 3.508 -1.317 1.00 0.00 C ATOM 350 O THR A 27 -4.863 4.207 -1.023 1.00 0.00 O ATOM 351 CB THR A 27 -7.122 2.751 0.682 1.00 0.00 C ATOM 352 OG1 THR A 27 -8.352 2.873 1.404 1.00 0.00 O ATOM 353 CG2 THR A 27 -5.957 3.123 1.587 1.00 0.00 C ATOM 0 H THR A 27 -8.780 2.473 -1.170 1.00 0.00 H new ATOM 0 HA THR A 27 -7.282 4.688 -0.256 1.00 0.00 H new ATOM 0 HB THR A 27 -6.993 1.719 0.357 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.161 3.044 2.350 1.00 0.00 H new ATOM 0 HG21 THR A 27 -5.955 2.474 2.463 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.020 3.001 1.043 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.060 4.161 1.904 1.00 0.00 H new ATOM 361 N LEU A 28 -5.804 2.600 -2.286 1.00 0.00 N ATOM 362 CA LEU A 28 -4.602 2.366 -3.078 1.00 0.00 C ATOM 363 C LEU A 28 -4.398 3.480 -4.100 1.00 0.00 C ATOM 364 O LEU A 28 -3.310 4.047 -4.206 1.00 0.00 O ATOM 365 CB LEU A 28 -4.692 1.015 -3.791 1.00 0.00 C ATOM 366 CG LEU A 28 -3.908 0.892 -5.098 1.00 0.00 C ATOM 367 CD1 LEU A 28 -2.415 0.820 -4.820 1.00 0.00 C ATOM 368 CD2 LEU A 28 -4.366 -0.329 -5.882 1.00 0.00 C ATOM 0 H LEU A 28 -6.598 2.014 -2.542 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.747 2.357 -2.402 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.342 0.242 -3.107 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.741 0.806 -3.999 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.102 1.779 -5.700 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.873 0.733 -5.762 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.097 1.725 -4.301 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.202 -0.049 -4.197 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.797 -0.401 -6.809 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.202 -1.227 -5.286 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.427 -0.236 -6.114 1.00 0.00 H new ATOM 380 N SER A 29 -5.451 3.790 -4.848 1.00 0.00 N ATOM 381 CA SER A 29 -5.387 4.836 -5.862 1.00 0.00 C ATOM 382 C SER A 29 -4.631 6.054 -5.340 1.00 0.00 C ATOM 383 O SER A 29 -3.965 6.756 -6.099 1.00 0.00 O ATOM 384 CB SER A 29 -6.797 5.244 -6.295 1.00 0.00 C ATOM 385 OG SER A 29 -6.796 5.763 -7.613 1.00 0.00 O ATOM 0 H SER A 29 -6.359 3.332 -4.771 1.00 0.00 H new ATOM 0 HA SER A 29 -4.851 4.439 -6.724 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.461 4.381 -6.241 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.190 5.992 -5.607 1.00 0.00 H new ATOM 0 HG SER A 29 -7.709 6.015 -7.866 1.00 0.00 H new ATOM 391 N MET A 30 -4.740 6.297 -4.038 1.00 0.00 N ATOM 392 CA MET A 30 -4.066 7.429 -3.413 1.00 0.00 C ATOM 393 C MET A 30 -2.594 7.114 -3.163 1.00 0.00 C ATOM 394 O MET A 30 -1.740 7.998 -3.233 1.00 0.00 O ATOM 395 CB MET A 30 -4.752 7.795 -2.096 1.00 0.00 C ATOM 396 CG MET A 30 -6.175 8.300 -2.272 1.00 0.00 C ATOM 397 SD MET A 30 -6.712 9.352 -0.910 1.00 0.00 S ATOM 398 CE MET A 30 -7.358 8.129 0.228 1.00 0.00 C ATOM 0 H MET A 30 -5.288 5.725 -3.395 1.00 0.00 H new ATOM 0 HA MET A 30 -4.128 8.278 -4.094 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.763 6.920 -1.446 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.164 8.560 -1.590 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.246 8.857 -3.206 1.00 0.00 H new ATOM 0 HG3 MET A 30 -6.851 7.449 -2.357 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.730 8.626 1.124 1.00 0.00 H new ATOM 0 HE2 MET A 30 -8.172 7.583 -0.248 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.566 7.432 0.502 1.00 0.00 H new ATOM 408 N HIS A 31 -2.305 5.850 -2.871 1.00 0.00 N ATOM 409 CA HIS A 31 -0.936 5.420 -2.611 1.00 0.00 C ATOM 410 C HIS A 31 -0.102 5.461 -3.887 1.00 0.00 C ATOM 411 O HIS A 31 1.055 5.881 -3.870 1.00 0.00 O ATOM 412 CB HIS A 31 -0.926 4.007 -2.026 1.00 0.00 C ATOM 413 CG HIS A 31 0.372 3.286 -2.224 1.00 0.00 C ATOM 414 ND1 HIS A 31 1.437 3.402 -1.357 1.00 0.00 N ATOM 415 CD2 HIS A 31 0.772 2.435 -3.198 1.00 0.00 C ATOM 416 CE1 HIS A 31 2.437 2.655 -1.789 1.00 0.00 C ATOM 417 NE2 HIS A 31 2.059 2.057 -2.904 1.00 0.00 N ATOM 0 H HIS A 31 -3.000 5.106 -2.809 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.496 6.108 -1.889 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.142 4.063 -0.959 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.728 3.427 -2.484 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.188 2.113 -4.048 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.400 2.551 -1.311 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.630 1.418 -3.457 1.00 0.00 H new ATOM 425 N GLN A 32 -0.696 5.020 -4.992 1.00 0.00 N ATOM 426 CA GLN A 32 -0.007 5.006 -6.276 1.00 0.00 C ATOM 427 C GLN A 32 0.562 6.382 -6.605 1.00 0.00 C ATOM 428 O GLN A 32 1.485 6.509 -7.409 1.00 0.00 O ATOM 429 CB GLN A 32 -0.959 4.556 -7.385 1.00 0.00 C ATOM 430 CG GLN A 32 -1.569 3.184 -7.145 1.00 0.00 C ATOM 431 CD GLN A 32 -2.160 2.579 -8.403 1.00 0.00 C ATOM 432 OE1 GLN A 32 -2.548 3.295 -9.326 1.00 0.00 O ATOM 433 NE2 GLN A 32 -2.230 1.254 -8.446 1.00 0.00 N ATOM 0 H GLN A 32 -1.653 4.668 -5.023 1.00 0.00 H new ATOM 0 HA GLN A 32 0.820 4.299 -6.208 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.760 5.288 -7.484 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.420 4.544 -8.332 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.805 2.515 -6.749 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.347 3.264 -6.385 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.896 0.700 -7.657 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.617 0.790 -9.268 1.00 0.00 H new ATOM 442 N LYS A 33 0.003 7.412 -5.978 1.00 0.00 N ATOM 443 CA LYS A 33 0.454 8.781 -6.202 1.00 0.00 C ATOM 444 C LYS A 33 1.900 8.958 -5.751 1.00 0.00 C ATOM 445 O LYS A 33 2.608 9.840 -6.238 1.00 0.00 O ATOM 446 CB LYS A 33 -0.450 9.766 -5.457 1.00 0.00 C ATOM 447 CG LYS A 33 -1.825 9.923 -6.082 1.00 0.00 C ATOM 448 CD LYS A 33 -2.427 11.282 -5.768 1.00 0.00 C ATOM 449 CE LYS A 33 -2.930 11.352 -4.334 1.00 0.00 C ATOM 450 NZ LYS A 33 -3.144 12.757 -3.889 1.00 0.00 N ATOM 0 H LYS A 33 -0.763 7.325 -5.311 1.00 0.00 H new ATOM 0 HA LYS A 33 0.399 8.985 -7.271 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.565 9.432 -4.426 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.038 10.740 -5.424 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.751 9.797 -7.162 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.485 9.138 -5.714 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.679 12.058 -5.931 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.250 11.483 -6.454 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.865 10.798 -4.250 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.212 10.867 -3.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.487 12.762 -2.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.246 13.279 -3.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -3.849 13.212 -4.504 1.00 0.00 H new ATOM 464 N ILE A 34 2.331 8.115 -4.819 1.00 0.00 N ATOM 465 CA ILE A 34 3.693 8.179 -4.304 1.00 0.00 C ATOM 466 C ILE A 34 4.703 7.768 -5.370 1.00 0.00 C ATOM 467 O ILE A 34 5.910 7.941 -5.197 1.00 0.00 O ATOM 468 CB ILE A 34 3.871 7.275 -3.069 1.00 0.00 C ATOM 469 CG1 ILE A 34 4.073 5.821 -3.499 1.00 0.00 C ATOM 470 CG2 ILE A 34 2.669 7.398 -2.146 1.00 0.00 C ATOM 471 CD1 ILE A 34 4.322 4.878 -2.343 1.00 0.00 C ATOM 0 H ILE A 34 1.757 7.380 -4.405 1.00 0.00 H new ATOM 0 HA ILE A 34 3.873 9.215 -4.015 1.00 0.00 H new ATOM 0 HB ILE A 34 4.758 7.599 -2.524 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.192 5.487 -4.047 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.916 5.768 -4.188 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.809 6.754 -1.278 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.567 8.432 -1.817 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.768 7.096 -2.680 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.456 3.865 -2.722 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.220 5.187 -1.808 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.469 4.901 -1.664 1.00 0.00 H new ATOM 483 N HIS A 35 4.202 7.224 -6.474 1.00 0.00 N ATOM 484 CA HIS A 35 5.060 6.791 -7.571 1.00 0.00 C ATOM 485 C HIS A 35 4.930 7.730 -8.767 1.00 0.00 C ATOM 486 O HIS A 35 5.876 7.910 -9.535 1.00 0.00 O ATOM 487 CB HIS A 35 4.708 5.363 -7.989 1.00 0.00 C ATOM 488 CG HIS A 35 4.846 4.363 -6.882 1.00 0.00 C ATOM 489 ND1 HIS A 35 3.912 3.644 -6.216 1.00 0.00 N flip ATOM 490 CD2 HIS A 35 6.062 4.007 -6.337 1.00 0.00 C flip ATOM 491 CE1 HIS A 35 4.574 2.874 -5.292 1.00 0.00 C flip ATOM 492 NE2 HIS A 35 5.870 3.111 -5.386 1.00 0.00 N flip ATOM 0 H HIS A 35 3.206 7.072 -6.633 1.00 0.00 H new ATOM 0 HA HIS A 35 6.093 6.816 -7.223 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.683 5.344 -8.359 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.351 5.067 -8.817 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.021 4.400 -6.641 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.110 2.186 -4.600 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.599 2.676 -4.820 1.00 0.00 H new