USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 179 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 -145:sc= -1.85 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.412 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.62 K(o=-7.5,f=-9.2) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -3.64 K(o=-7.5,f=-9.1!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 149:sc= -0.21 (180deg=-0.897) USER MOD Single : A 24 GLN : amide:sc= -0.167 K(o=-0.17,f=-0.81) 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 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.2 X(o=-0.2,f=0) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 13 -6.737 -3.147 4.384 1.00 0.00 N ATOM 144 CA TYR A 13 -5.478 -2.580 3.917 1.00 0.00 C ATOM 145 C TYR A 13 -4.358 -2.841 4.919 1.00 0.00 C ATOM 146 O TYR A 13 -4.569 -2.785 6.130 1.00 0.00 O ATOM 147 CB TYR A 13 -5.627 -1.076 3.682 1.00 0.00 C ATOM 148 CG TYR A 13 -6.684 -0.725 2.659 1.00 0.00 C ATOM 149 CD1 TYR A 13 -8.004 -0.515 3.039 1.00 0.00 C ATOM 150 CD2 TYR A 13 -6.362 -0.602 1.313 1.00 0.00 C ATOM 151 CE1 TYR A 13 -8.973 -0.194 2.108 1.00 0.00 C ATOM 152 CE2 TYR A 13 -7.324 -0.280 0.375 1.00 0.00 C ATOM 153 CZ TYR A 13 -8.628 -0.078 0.777 1.00 0.00 C ATOM 154 OH TYR A 13 -9.590 0.242 -0.153 1.00 0.00 O ATOM 0 HA TYR A 13 -5.219 -3.064 2.975 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.873 -0.592 4.627 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.669 -0.671 3.356 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.277 -0.604 4.080 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.342 -0.761 0.995 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.995 -0.035 2.420 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.056 -0.187 -0.667 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.183 0.286 -1.043 1.00 0.00 H new ATOM 164 N GLU A 14 -3.166 -3.125 4.403 1.00 0.00 N ATOM 165 CA GLU A 14 -2.012 -3.395 5.253 1.00 0.00 C ATOM 166 C GLU A 14 -0.840 -2.491 4.882 1.00 0.00 C ATOM 167 O GLU A 14 -0.651 -2.147 3.714 1.00 0.00 O ATOM 168 CB GLU A 14 -1.595 -4.863 5.134 1.00 0.00 C ATOM 169 CG GLU A 14 -2.310 -5.779 6.113 1.00 0.00 C ATOM 170 CD GLU A 14 -1.993 -7.243 5.880 1.00 0.00 C ATOM 171 OE1 GLU A 14 -0.876 -7.541 5.408 1.00 0.00 O ATOM 172 OE2 GLU A 14 -2.862 -8.092 6.169 1.00 0.00 O ATOM 0 H GLU A 14 -2.974 -3.174 3.402 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.297 -3.188 6.285 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.791 -5.207 4.118 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.520 -4.941 5.295 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.029 -5.508 7.130 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.386 -5.626 6.028 1.00 0.00 H new ATOM 179 N CYS A 15 -0.055 -2.109 5.883 1.00 0.00 N ATOM 180 CA CYS A 15 1.099 -1.244 5.665 1.00 0.00 C ATOM 181 C CYS A 15 2.281 -2.041 5.122 1.00 0.00 C ATOM 182 O CYS A 15 2.826 -2.908 5.807 1.00 0.00 O ATOM 183 CB CYS A 15 1.494 -0.547 6.968 1.00 0.00 C ATOM 184 SG CYS A 15 2.813 0.695 6.776 1.00 0.00 S ATOM 0 H CYS A 15 -0.197 -2.385 6.855 1.00 0.00 H new ATOM 0 HA CYS A 15 0.823 -0.490 4.928 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.613 -0.064 7.391 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.820 -1.300 7.686 1.00 0.00 H new ATOM 0 HG CYS A 15 3.574 0.686 7.830 1.00 0.00 H new ATOM 189 N SER A 16 2.673 -1.742 3.888 1.00 0.00 N ATOM 190 CA SER A 16 3.789 -2.432 3.252 1.00 0.00 C ATOM 191 C SER A 16 5.120 -1.810 3.664 1.00 0.00 C ATOM 192 O SER A 16 6.015 -1.633 2.839 1.00 0.00 O ATOM 193 CB SER A 16 3.642 -2.388 1.729 1.00 0.00 C ATOM 194 OG SER A 16 2.910 -3.505 1.255 1.00 0.00 O ATOM 0 H SER A 16 2.234 -1.026 3.308 1.00 0.00 H new ATOM 0 HA SER A 16 3.777 -3.471 3.582 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.137 -1.467 1.436 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.628 -2.372 1.266 1.00 0.00 H new ATOM 0 HG SER A 16 2.828 -3.453 0.280 1.00 0.00 H new ATOM 200 N GLU A 17 5.240 -1.480 4.946 1.00 0.00 N ATOM 201 CA GLU A 17 6.460 -0.876 5.468 1.00 0.00 C ATOM 202 C GLU A 17 6.921 -1.590 6.735 1.00 0.00 C ATOM 203 O GLU A 17 8.084 -1.977 6.855 1.00 0.00 O ATOM 204 CB GLU A 17 6.237 0.609 5.759 1.00 0.00 C ATOM 205 CG GLU A 17 5.979 1.441 4.514 1.00 0.00 C ATOM 206 CD GLU A 17 7.254 1.990 3.905 1.00 0.00 C ATOM 207 OE1 GLU A 17 8.092 2.523 4.661 1.00 0.00 O ATOM 208 OE2 GLU A 17 7.414 1.887 2.670 1.00 0.00 O ATOM 0 H GLU A 17 4.508 -1.621 5.642 1.00 0.00 H new ATOM 0 HA GLU A 17 7.237 -0.977 4.711 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.391 0.714 6.438 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.111 1.005 6.275 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.461 0.830 3.774 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.315 2.268 4.765 1.00 0.00 H new ATOM 215 N CYS A 18 6.002 -1.761 7.679 1.00 0.00 N ATOM 216 CA CYS A 18 6.312 -2.427 8.938 1.00 0.00 C ATOM 217 C CYS A 18 5.528 -3.729 9.073 1.00 0.00 C ATOM 218 O CYS A 18 6.078 -4.762 9.453 1.00 0.00 O ATOM 219 CB CYS A 18 5.998 -1.505 10.118 1.00 0.00 C ATOM 220 SG CYS A 18 4.303 -0.838 10.109 1.00 0.00 S ATOM 0 H CYS A 18 5.035 -1.447 7.596 1.00 0.00 H new ATOM 0 HA CYS A 18 7.376 -2.662 8.943 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.156 -2.054 11.046 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.704 -0.675 10.114 1.00 0.00 H new ATOM 0 HG CYS A 18 4.133 -0.072 11.145 1.00 0.00 H new ATOM 225 N GLY A 19 4.237 -3.672 8.757 1.00 0.00 N ATOM 226 CA GLY A 19 3.398 -4.852 8.849 1.00 0.00 C ATOM 227 C GLY A 19 2.151 -4.613 9.677 1.00 0.00 C ATOM 228 O GLY A 19 1.836 -5.390 10.579 1.00 0.00 O ATOM 0 H GLY A 19 3.758 -2.829 8.439 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.110 -5.168 7.846 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.971 -5.668 9.288 1.00 0.00 H new ATOM 232 N LYS A 20 1.438 -3.534 9.373 1.00 0.00 N ATOM 233 CA LYS A 20 0.218 -3.193 10.095 1.00 0.00 C ATOM 234 C LYS A 20 -1.017 -3.515 9.260 1.00 0.00 C ATOM 235 O LYS A 20 -0.909 -3.866 8.085 1.00 0.00 O ATOM 236 CB LYS A 20 0.220 -1.709 10.470 1.00 0.00 C ATOM 237 CG LYS A 20 1.267 -1.346 11.510 1.00 0.00 C ATOM 238 CD LYS A 20 0.696 -1.396 12.917 1.00 0.00 C ATOM 239 CE LYS A 20 0.899 -2.763 13.553 1.00 0.00 C ATOM 240 NZ LYS A 20 2.342 -3.117 13.658 1.00 0.00 N ATOM 0 H LYS A 20 1.684 -2.880 8.630 1.00 0.00 H new ATOM 0 HA LYS A 20 0.186 -3.792 11.005 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.391 -1.116 9.572 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.765 -1.437 10.848 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.110 -2.033 11.434 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.651 -0.346 11.307 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.173 -0.633 13.532 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.368 -1.162 12.887 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.450 -2.772 14.546 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.382 -3.519 12.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.492 -3.718 14.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.636 -3.632 12.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.907 -2.249 13.750 1.00 0.00 H new ATOM 254 N ALA A 21 -2.189 -3.393 9.874 1.00 0.00 N ATOM 255 CA ALA A 21 -3.444 -3.668 9.186 1.00 0.00 C ATOM 256 C ALA A 21 -4.551 -2.736 9.669 1.00 0.00 C ATOM 257 O ALA A 21 -4.818 -2.642 10.867 1.00 0.00 O ATOM 258 CB ALA A 21 -3.850 -5.120 9.386 1.00 0.00 C ATOM 0 H ALA A 21 -2.295 -3.105 10.847 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.292 -3.489 8.122 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.789 -5.310 8.866 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.075 -5.773 8.985 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.977 -5.319 10.450 1.00 0.00 H new ATOM 264 N PHE A 22 -5.192 -2.049 8.729 1.00 0.00 N ATOM 265 CA PHE A 22 -6.269 -1.123 9.060 1.00 0.00 C ATOM 266 C PHE A 22 -7.549 -1.489 8.315 1.00 0.00 C ATOM 267 O PHE A 22 -7.521 -2.256 7.352 1.00 0.00 O ATOM 268 CB PHE A 22 -5.859 0.311 8.719 1.00 0.00 C ATOM 269 CG PHE A 22 -4.583 0.744 9.381 1.00 0.00 C ATOM 270 CD1 PHE A 22 -3.355 0.422 8.825 1.00 0.00 C ATOM 271 CD2 PHE A 22 -4.610 1.474 10.559 1.00 0.00 C ATOM 272 CE1 PHE A 22 -2.179 0.818 9.433 1.00 0.00 C ATOM 273 CE2 PHE A 22 -3.437 1.873 11.171 1.00 0.00 C ATOM 274 CZ PHE A 22 -2.220 1.546 10.607 1.00 0.00 C ATOM 0 H PHE A 22 -4.984 -2.116 7.733 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.460 -1.194 10.131 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.747 0.401 7.639 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.660 0.989 9.014 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.317 -0.145 7.906 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.559 1.734 11.004 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.228 0.559 8.991 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.472 2.440 12.090 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.302 1.858 11.082 1.00 0.00 H new ATOM 284 N ILE A 23 -8.669 -0.936 8.768 1.00 0.00 N ATOM 285 CA ILE A 23 -9.959 -1.204 8.144 1.00 0.00 C ATOM 286 C ILE A 23 -10.154 -0.350 6.896 1.00 0.00 C ATOM 287 O ILE A 23 -10.613 -0.839 5.864 1.00 0.00 O ATOM 288 CB ILE A 23 -11.121 -0.941 9.120 1.00 0.00 C ATOM 289 CG1 ILE A 23 -12.455 -1.314 8.471 1.00 0.00 C ATOM 290 CG2 ILE A 23 -11.127 0.517 9.556 1.00 0.00 C ATOM 291 CD1 ILE A 23 -13.552 -1.608 9.470 1.00 0.00 C ATOM 0 H ILE A 23 -8.709 -0.300 9.564 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.962 -2.257 7.864 1.00 0.00 H new ATOM 0 HB ILE A 23 -10.982 -1.564 10.004 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -12.775 -0.499 7.822 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -12.309 -2.188 7.836 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.954 0.687 10.245 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -10.186 0.752 10.053 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.246 1.158 8.682 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -14.469 -1.865 8.939 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -13.253 -2.443 10.103 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -13.726 -0.728 10.089 1.00 0.00 H new ATOM 303 N GLN A 24 -9.801 0.927 6.999 1.00 0.00 N ATOM 304 CA GLN A 24 -9.937 1.849 5.877 1.00 0.00 C ATOM 305 C GLN A 24 -8.569 2.279 5.358 1.00 0.00 C ATOM 306 O GLN A 24 -7.621 2.432 6.128 1.00 0.00 O ATOM 307 CB GLN A 24 -10.747 3.078 6.295 1.00 0.00 C ATOM 308 CG GLN A 24 -12.249 2.844 6.299 1.00 0.00 C ATOM 309 CD GLN A 24 -12.801 2.578 4.912 1.00 0.00 C ATOM 310 OE1 GLN A 24 -12.296 3.102 3.919 1.00 0.00 O ATOM 311 NE2 GLN A 24 -13.845 1.761 4.837 1.00 0.00 N ATOM 0 H GLN A 24 -9.419 1.347 7.847 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.463 1.332 5.075 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.433 3.388 7.292 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.518 3.901 5.618 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.479 1.998 6.946 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.748 3.715 6.724 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.232 1.349 5.686 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.260 1.546 3.930 1.00 0.00 H new ATOM 320 N LYS A 25 -8.474 2.473 4.047 1.00 0.00 N ATOM 321 CA LYS A 25 -7.223 2.887 3.423 1.00 0.00 C ATOM 322 C LYS A 25 -6.742 4.216 3.996 1.00 0.00 C ATOM 323 O LYS A 25 -5.571 4.366 4.343 1.00 0.00 O ATOM 324 CB LYS A 25 -7.400 3.008 1.908 1.00 0.00 C ATOM 325 CG LYS A 25 -6.104 3.272 1.163 1.00 0.00 C ATOM 326 CD LYS A 25 -6.179 2.790 -0.276 1.00 0.00 C ATOM 327 CE LYS A 25 -4.933 3.175 -1.059 1.00 0.00 C ATOM 328 NZ LYS A 25 -4.818 2.409 -2.331 1.00 0.00 N ATOM 0 H LYS A 25 -9.249 2.350 3.396 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.472 2.126 3.636 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.847 2.089 1.528 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.102 3.815 1.696 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -5.885 4.340 1.179 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.282 2.771 1.673 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.300 1.707 -0.292 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.059 3.216 -0.758 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.958 4.242 -1.279 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.049 2.996 -0.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.956 2.700 -2.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.769 1.392 -2.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.649 2.599 -2.927 1.00 0.00 H new ATOM 342 N SER A 26 -7.655 5.178 4.095 1.00 0.00 N ATOM 343 CA SER A 26 -7.323 6.495 4.625 1.00 0.00 C ATOM 344 C SER A 26 -6.625 6.377 5.976 1.00 0.00 C ATOM 345 O SER A 26 -5.588 6.999 6.210 1.00 0.00 O ATOM 346 CB SER A 26 -8.587 7.346 4.763 1.00 0.00 C ATOM 347 OG SER A 26 -8.287 8.727 4.655 1.00 0.00 O ATOM 0 H SER A 26 -8.630 5.069 3.815 1.00 0.00 H new ATOM 0 HA SER A 26 -6.642 6.980 3.925 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.304 7.065 3.992 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.059 7.148 5.725 1.00 0.00 H new ATOM 0 HG SER A 26 -9.112 9.249 4.745 1.00 0.00 H new ATOM 353 N THR A 27 -7.202 5.574 6.865 1.00 0.00 N ATOM 354 CA THR A 27 -6.638 5.374 8.194 1.00 0.00 C ATOM 355 C THR A 27 -5.185 4.919 8.112 1.00 0.00 C ATOM 356 O THR A 27 -4.335 5.381 8.875 1.00 0.00 O ATOM 357 CB THR A 27 -7.444 4.336 8.996 1.00 0.00 C ATOM 358 OG1 THR A 27 -8.767 4.826 9.241 1.00 0.00 O ATOM 359 CG2 THR A 27 -6.761 4.023 10.319 1.00 0.00 C ATOM 0 H THR A 27 -8.060 5.052 6.688 1.00 0.00 H new ATOM 0 HA THR A 27 -6.687 6.335 8.706 1.00 0.00 H new ATOM 0 HB THR A 27 -7.499 3.420 8.408 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.274 4.159 9.750 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.350 3.287 10.867 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.765 3.622 10.129 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.678 4.935 10.910 1.00 0.00 H new ATOM 367 N LEU A 28 -4.906 4.012 7.182 1.00 0.00 N ATOM 368 CA LEU A 28 -3.554 3.495 7.000 1.00 0.00 C ATOM 369 C LEU A 28 -2.599 4.605 6.571 1.00 0.00 C ATOM 370 O LEU A 28 -1.490 4.718 7.091 1.00 0.00 O ATOM 371 CB LEU A 28 -3.552 2.374 5.959 1.00 0.00 C ATOM 372 CG LEU A 28 -2.256 2.197 5.166 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.132 1.731 6.077 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.461 1.214 4.022 1.00 0.00 C ATOM 0 H LEU A 28 -5.597 3.620 6.543 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.212 3.097 7.955 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.776 1.435 6.465 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.363 2.558 5.255 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.976 3.162 4.744 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.218 1.611 5.495 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.968 2.471 6.861 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.402 0.777 6.530 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.529 1.100 3.469 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.765 0.247 4.423 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.236 1.590 3.354 1.00 0.00 H new ATOM 386 N SER A 29 -3.040 5.423 5.620 1.00 0.00 N ATOM 387 CA SER A 29 -2.225 6.523 5.120 1.00 0.00 C ATOM 388 C SER A 29 -1.734 7.401 6.267 1.00 0.00 C ATOM 389 O SER A 29 -0.593 7.861 6.266 1.00 0.00 O ATOM 390 CB SER A 29 -3.023 7.366 4.124 1.00 0.00 C ATOM 391 OG SER A 29 -2.173 8.230 3.390 1.00 0.00 O ATOM 0 H SER A 29 -3.957 5.344 5.181 1.00 0.00 H new ATOM 0 HA SER A 29 -1.358 6.098 4.613 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.561 6.712 3.438 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.771 7.953 4.657 1.00 0.00 H new ATOM 0 HG SER A 29 -2.707 8.757 2.759 1.00 0.00 H new ATOM 397 N MET A 30 -2.605 7.628 7.245 1.00 0.00 N ATOM 398 CA MET A 30 -2.261 8.449 8.399 1.00 0.00 C ATOM 399 C MET A 30 -1.133 7.811 9.204 1.00 0.00 C ATOM 400 O MET A 30 -0.390 8.499 9.905 1.00 0.00 O ATOM 401 CB MET A 30 -3.487 8.653 9.291 1.00 0.00 C ATOM 402 CG MET A 30 -4.720 9.117 8.533 1.00 0.00 C ATOM 403 SD MET A 30 -4.571 10.812 7.936 1.00 0.00 S ATOM 404 CE MET A 30 -5.958 11.586 8.764 1.00 0.00 C ATOM 0 H MET A 30 -3.554 7.255 7.261 1.00 0.00 H new ATOM 0 HA MET A 30 -1.920 9.418 8.035 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.715 7.717 9.801 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.247 9.386 10.062 1.00 0.00 H new ATOM 0 HG2 MET A 30 -4.893 8.452 7.687 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.592 9.040 9.183 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.000 12.641 8.494 1.00 0.00 H new ATOM 0 HE2 MET A 30 -6.883 11.096 8.459 1.00 0.00 H new ATOM 0 HE3 MET A 30 -5.836 11.492 9.843 1.00 0.00 H new ATOM 414 N HIS A 31 -1.009 6.492 9.098 1.00 0.00 N ATOM 415 CA HIS A 31 0.029 5.761 9.815 1.00 0.00 C ATOM 416 C HIS A 31 1.309 5.684 8.989 1.00 0.00 C ATOM 417 O HIS A 31 2.397 5.975 9.485 1.00 0.00 O ATOM 418 CB HIS A 31 -0.455 4.352 10.160 1.00 0.00 C ATOM 419 CG HIS A 31 0.655 3.357 10.309 1.00 0.00 C ATOM 420 ND1 HIS A 31 1.198 3.013 11.529 1.00 0.00 N ATOM 421 CD2 HIS A 31 1.322 2.630 9.383 1.00 0.00 C ATOM 422 CE1 HIS A 31 2.153 2.118 11.346 1.00 0.00 C ATOM 423 NE2 HIS A 31 2.248 1.869 10.052 1.00 0.00 N ATOM 0 H HIS A 31 -1.615 5.907 8.522 1.00 0.00 H new ATOM 0 HA HIS A 31 0.245 6.299 10.738 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.025 4.390 11.088 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.136 4.010 9.381 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.157 2.646 8.316 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.754 1.667 12.122 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.903 1.217 9.620 1.00 0.00 H new ATOM 431 N GLN A 32 1.170 5.290 7.727 1.00 0.00 N ATOM 432 CA GLN A 32 2.317 5.174 6.833 1.00 0.00 C ATOM 433 C GLN A 32 3.228 6.390 6.955 1.00 0.00 C ATOM 434 O GLN A 32 4.409 6.330 6.614 1.00 0.00 O ATOM 435 CB GLN A 32 1.847 5.016 5.386 1.00 0.00 C ATOM 436 CG GLN A 32 1.643 3.569 4.967 1.00 0.00 C ATOM 437 CD GLN A 32 1.546 3.405 3.463 1.00 0.00 C ATOM 438 OE1 GLN A 32 2.550 3.186 2.785 1.00 0.00 O ATOM 439 NE2 GLN A 32 0.333 3.510 2.933 1.00 0.00 N ATOM 0 H GLN A 32 0.276 5.046 7.301 1.00 0.00 H new ATOM 0 HA GLN A 32 2.884 4.289 7.122 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.911 5.559 5.256 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.578 5.478 4.723 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.470 2.966 5.342 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.734 3.185 5.430 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.472 3.692 3.533 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.206 3.408 1.926 1.00 0.00 H new ATOM 448 N ARG A 33 2.671 7.494 7.444 1.00 0.00 N ATOM 449 CA ARG A 33 3.433 8.726 7.609 1.00 0.00 C ATOM 450 C ARG A 33 4.693 8.479 8.433 1.00 0.00 C ATOM 451 O ARG A 33 5.773 8.965 8.095 1.00 0.00 O ATOM 452 CB ARG A 33 2.572 9.797 8.282 1.00 0.00 C ATOM 453 CG ARG A 33 2.398 9.587 9.777 1.00 0.00 C ATOM 454 CD ARG A 33 1.632 10.735 10.415 1.00 0.00 C ATOM 455 NE ARG A 33 2.368 11.994 10.337 1.00 0.00 N ATOM 456 CZ ARG A 33 1.791 13.189 10.418 1.00 0.00 C ATOM 457 NH1 ARG A 33 0.479 13.285 10.578 1.00 0.00 N ATOM 458 NH2 ARG A 33 2.528 14.289 10.338 1.00 0.00 N ATOM 0 H ARG A 33 1.695 7.560 7.733 1.00 0.00 H new ATOM 0 HA ARG A 33 3.729 9.076 6.620 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.023 10.774 8.111 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.590 9.812 7.809 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.868 8.651 9.955 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.376 9.494 10.249 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.668 10.847 9.919 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.428 10.499 11.459 1.00 0.00 H new ATOM 0 HE ARG A 33 3.380 11.954 10.214 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.090 12.441 10.639 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.039 14.203 10.640 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.538 14.218 10.214 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.085 15.206 10.400 1.00 0.00 H new ATOM 472 N ILE A 34 4.547 7.721 9.514 1.00 0.00 N ATOM 473 CA ILE A 34 5.674 7.409 10.386 1.00 0.00 C ATOM 474 C ILE A 34 6.876 6.930 9.580 1.00 0.00 C ATOM 475 O ILE A 34 8.020 7.055 10.017 1.00 0.00 O ATOM 476 CB ILE A 34 5.302 6.332 11.422 1.00 0.00 C ATOM 477 CG1 ILE A 34 5.141 4.972 10.741 1.00 0.00 C ATOM 478 CG2 ILE A 34 4.026 6.719 12.154 1.00 0.00 C ATOM 479 CD1 ILE A 34 5.114 3.811 11.710 1.00 0.00 C ATOM 0 H ILE A 34 3.660 7.311 9.808 1.00 0.00 H new ATOM 0 HA ILE A 34 5.934 8.330 10.908 1.00 0.00 H new ATOM 0 HB ILE A 34 6.108 6.258 12.152 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.218 4.972 10.161 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.960 4.828 10.037 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.776 5.948 12.883 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.175 7.669 12.668 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.211 6.818 11.437 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.997 2.879 11.158 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.047 3.785 12.273 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.278 3.931 12.399 1.00 0.00 H new ATOM 491 N HIS A 35 6.609 6.381 8.399 1.00 0.00 N ATOM 492 CA HIS A 35 7.670 5.885 7.529 1.00 0.00 C ATOM 493 C HIS A 35 8.200 6.998 6.630 1.00 0.00 C ATOM 494 O HIS A 35 9.408 7.116 6.419 1.00 0.00 O ATOM 495 CB HIS A 35 7.158 4.724 6.676 1.00 0.00 C ATOM 496 CG HIS A 35 6.622 3.580 7.481 1.00 0.00 C ATOM 497 ND1 HIS A 35 7.357 2.935 8.453 1.00 0.00 N ATOM 498 CD2 HIS A 35 5.416 2.967 7.454 1.00 0.00 C ATOM 499 CE1 HIS A 35 6.626 1.974 8.989 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.444 1.972 8.400 1.00 0.00 N ATOM 0 H HIS A 35 5.668 6.268 8.023 1.00 0.00 H new ATOM 0 HA HIS A 35 8.486 5.531 8.158 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.374 5.089 6.013 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.969 4.364 6.043 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.315 3.164 8.717 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.586 3.214 6.809 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.941 1.304 9.775 1.00 0.00 H new