USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 166 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 14:sc= -0.263 USER MOD Set 1.2: A 18 CYS SG : rot -46:sc= 0.111 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.31 K(o=-1.5,f=-4.2) 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+ 151:sc= -0.266 (180deg=-1.2!) USER MOD Single : A 25 LYS NZ :NH3+ 150:sc= -3.47! (180deg=-4.55!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -160:sc= -0.946 USER MOD Single : A 30 MET CE :methyl -123:sc= -0.937 (180deg=-1.66) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 13 -5.140 -6.332 -1.479 1.00 0.00 N ATOM 144 CA TYR A 13 -3.990 -5.839 -2.227 1.00 0.00 C ATOM 145 C TYR A 13 -2.818 -5.547 -1.294 1.00 0.00 C ATOM 146 O TYR A 13 -2.937 -4.756 -0.359 1.00 0.00 O ATOM 147 CB TYR A 13 -4.364 -4.575 -3.004 1.00 0.00 C ATOM 148 CG TYR A 13 -5.419 -4.805 -4.062 1.00 0.00 C ATOM 149 CD1 TYR A 13 -6.711 -5.176 -3.714 1.00 0.00 C ATOM 150 CD2 TYR A 13 -5.122 -4.651 -5.411 1.00 0.00 C ATOM 151 CE1 TYR A 13 -7.678 -5.388 -4.678 1.00 0.00 C ATOM 152 CE2 TYR A 13 -6.083 -4.859 -6.382 1.00 0.00 C ATOM 153 CZ TYR A 13 -7.359 -5.228 -6.010 1.00 0.00 C ATOM 154 OH TYR A 13 -8.319 -5.437 -6.973 1.00 0.00 O ATOM 0 HA TYR A 13 -3.687 -6.614 -2.931 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.722 -3.821 -2.303 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.469 -4.171 -3.477 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.965 -5.301 -2.672 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.123 -4.364 -5.705 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.678 -5.677 -4.390 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.836 -4.733 -7.426 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.932 -5.282 -7.860 1.00 0.00 H new ATOM 164 N GLU A 14 -1.686 -6.193 -1.557 1.00 0.00 N ATOM 165 CA GLU A 14 -0.492 -6.004 -0.742 1.00 0.00 C ATOM 166 C GLU A 14 0.416 -4.937 -1.346 1.00 0.00 C ATOM 167 O GLU A 14 0.328 -4.632 -2.535 1.00 0.00 O ATOM 168 CB GLU A 14 0.273 -7.322 -0.605 1.00 0.00 C ATOM 169 CG GLU A 14 1.039 -7.448 0.701 1.00 0.00 C ATOM 170 CD GLU A 14 1.203 -8.889 1.145 1.00 0.00 C ATOM 171 OE1 GLU A 14 1.833 -9.671 0.403 1.00 0.00 O ATOM 172 OE2 GLU A 14 0.700 -9.233 2.235 1.00 0.00 O ATOM 0 H GLU A 14 -1.571 -6.851 -2.328 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.808 -5.671 0.247 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.430 -8.151 -0.685 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.971 -7.415 -1.437 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.023 -6.993 0.586 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.518 -6.889 1.479 1.00 0.00 H new ATOM 179 N CYS A 15 1.287 -4.372 -0.517 1.00 0.00 N ATOM 180 CA CYS A 15 2.211 -3.337 -0.966 1.00 0.00 C ATOM 181 C CYS A 15 3.541 -3.947 -1.401 1.00 0.00 C ATOM 182 O CYS A 15 4.252 -4.549 -0.596 1.00 0.00 O ATOM 183 CB CYS A 15 2.446 -2.315 0.147 1.00 0.00 C ATOM 184 SG CYS A 15 3.529 -0.930 -0.331 1.00 0.00 S ATOM 0 H CYS A 15 1.373 -4.614 0.470 1.00 0.00 H new ATOM 0 HA CYS A 15 1.764 -2.833 -1.823 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.484 -1.916 0.468 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.883 -2.824 1.006 1.00 0.00 H new ATOM 0 HG CYS A 15 3.668 -0.914 -1.623 1.00 0.00 H new ATOM 189 N SER A 16 3.870 -3.787 -2.679 1.00 0.00 N ATOM 190 CA SER A 16 5.112 -4.325 -3.222 1.00 0.00 C ATOM 191 C SER A 16 6.321 -3.659 -2.572 1.00 0.00 C ATOM 192 O SER A 16 7.452 -4.121 -2.723 1.00 0.00 O ATOM 193 CB SER A 16 5.159 -4.125 -4.738 1.00 0.00 C ATOM 194 OG SER A 16 4.910 -2.773 -5.082 1.00 0.00 O ATOM 0 H SER A 16 3.294 -3.289 -3.358 1.00 0.00 H new ATOM 0 HA SER A 16 5.144 -5.392 -3.002 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.135 -4.426 -5.118 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.419 -4.767 -5.216 1.00 0.00 H new ATOM 0 HG SER A 16 4.947 -2.671 -6.056 1.00 0.00 H new ATOM 200 N GLU A 17 6.073 -2.572 -1.849 1.00 0.00 N ATOM 201 CA GLU A 17 7.142 -1.842 -1.177 1.00 0.00 C ATOM 202 C GLU A 17 7.514 -2.514 0.142 1.00 0.00 C ATOM 203 O GLU A 17 8.671 -2.875 0.363 1.00 0.00 O ATOM 204 CB GLU A 17 6.720 -0.394 -0.922 1.00 0.00 C ATOM 205 CG GLU A 17 7.880 0.587 -0.915 1.00 0.00 C ATOM 206 CD GLU A 17 8.774 0.441 -2.131 1.00 0.00 C ATOM 207 OE1 GLU A 17 8.261 0.048 -3.200 1.00 0.00 O ATOM 208 OE2 GLU A 17 9.986 0.719 -2.015 1.00 0.00 O ATOM 0 H GLU A 17 5.142 -2.177 -1.713 1.00 0.00 H new ATOM 0 HA GLU A 17 8.016 -1.849 -1.828 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.005 -0.093 -1.688 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.203 -0.339 0.036 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.491 1.604 -0.875 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.473 0.437 -0.013 1.00 0.00 H new ATOM 215 N CYS A 18 6.526 -2.679 1.014 1.00 0.00 N ATOM 216 CA CYS A 18 6.747 -3.307 2.311 1.00 0.00 C ATOM 217 C CYS A 18 6.073 -4.674 2.377 1.00 0.00 C ATOM 218 O CYS A 18 6.685 -5.662 2.780 1.00 0.00 O ATOM 219 CB CYS A 18 6.217 -2.410 3.432 1.00 0.00 C ATOM 220 SG CYS A 18 4.467 -1.939 3.242 1.00 0.00 S ATOM 0 H CYS A 18 5.563 -2.386 0.846 1.00 0.00 H new ATOM 0 HA CYS A 18 7.820 -3.445 2.441 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.342 -2.925 4.385 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.823 -1.505 3.476 1.00 0.00 H new ATOM 0 HG CYS A 18 4.252 -1.551 2.020 1.00 0.00 H new ATOM 225 N GLY A 19 4.806 -4.722 1.976 1.00 0.00 N ATOM 226 CA GLY A 19 4.069 -5.972 1.997 1.00 0.00 C ATOM 227 C GLY A 19 2.789 -5.878 2.804 1.00 0.00 C ATOM 228 O GLY A 19 2.221 -6.895 3.202 1.00 0.00 O ATOM 0 H GLY A 19 4.277 -3.918 1.637 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.830 -6.266 0.975 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.701 -6.756 2.414 1.00 0.00 H new ATOM 232 N LYS A 20 2.335 -4.653 3.048 1.00 0.00 N ATOM 233 CA LYS A 20 1.115 -4.428 3.814 1.00 0.00 C ATOM 234 C LYS A 20 -0.118 -4.789 2.992 1.00 0.00 C ATOM 235 O LYS A 20 -0.298 -4.298 1.878 1.00 0.00 O ATOM 236 CB LYS A 20 1.032 -2.968 4.263 1.00 0.00 C ATOM 237 CG LYS A 20 0.097 -2.745 5.439 1.00 0.00 C ATOM 238 CD LYS A 20 0.564 -1.591 6.311 1.00 0.00 C ATOM 239 CE LYS A 20 0.169 -1.796 7.766 1.00 0.00 C ATOM 240 NZ LYS A 20 0.685 -3.085 8.304 1.00 0.00 N ATOM 0 H LYS A 20 2.794 -3.801 2.726 1.00 0.00 H new ATOM 0 HA LYS A 20 1.145 -5.071 4.694 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.030 -2.622 4.533 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.699 -2.357 3.424 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.909 -2.541 5.072 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.040 -3.654 6.037 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.647 -1.493 6.237 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.134 -0.659 5.944 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.554 -0.972 8.366 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.917 -1.774 7.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.845 -2.995 9.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.010 -3.838 8.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.581 -3.324 7.833 1.00 0.00 H new ATOM 254 N ALA A 21 -0.965 -5.649 3.549 1.00 0.00 N ATOM 255 CA ALA A 21 -2.182 -6.072 2.868 1.00 0.00 C ATOM 256 C ALA A 21 -3.350 -5.154 3.211 1.00 0.00 C ATOM 257 O ALA A 21 -3.630 -4.901 4.383 1.00 0.00 O ATOM 258 CB ALA A 21 -2.516 -7.512 3.230 1.00 0.00 C ATOM 0 H ALA A 21 -0.830 -6.066 4.470 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.008 -6.010 1.794 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.427 -7.815 2.714 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.695 -8.163 2.929 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.665 -7.591 4.307 1.00 0.00 H new ATOM 264 N PHE A 22 -4.029 -4.658 2.182 1.00 0.00 N ATOM 265 CA PHE A 22 -5.166 -3.766 2.375 1.00 0.00 C ATOM 266 C PHE A 22 -6.448 -4.396 1.837 1.00 0.00 C ATOM 267 O PHE A 22 -6.415 -5.445 1.195 1.00 0.00 O ATOM 268 CB PHE A 22 -4.914 -2.426 1.682 1.00 0.00 C ATOM 269 CG PHE A 22 -3.748 -1.667 2.250 1.00 0.00 C ATOM 270 CD1 PHE A 22 -2.465 -1.885 1.775 1.00 0.00 C ATOM 271 CD2 PHE A 22 -3.936 -0.737 3.259 1.00 0.00 C ATOM 272 CE1 PHE A 22 -1.391 -1.189 2.297 1.00 0.00 C ATOM 273 CE2 PHE A 22 -2.866 -0.037 3.785 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.592 -0.263 3.302 1.00 0.00 C ATOM 0 H PHE A 22 -3.811 -4.859 1.206 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.285 -3.597 3.445 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.740 -2.602 0.620 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.811 -1.811 1.761 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.302 -2.607 0.988 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.930 -0.556 3.640 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.395 -1.369 1.919 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.026 0.685 4.572 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.754 0.283 3.709 1.00 0.00 H new ATOM 284 N ALA A 23 -7.577 -3.747 2.105 1.00 0.00 N ATOM 285 CA ALA A 23 -8.869 -4.241 1.648 1.00 0.00 C ATOM 286 C ALA A 23 -9.231 -3.654 0.288 1.00 0.00 C ATOM 287 O ALA A 23 -9.715 -4.363 -0.596 1.00 0.00 O ATOM 288 CB ALA A 23 -9.950 -3.917 2.669 1.00 0.00 C ATOM 0 H ALA A 23 -7.622 -2.878 2.637 1.00 0.00 H new ATOM 0 HA ALA A 23 -8.799 -5.323 1.541 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.910 -4.292 2.314 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.705 -4.389 3.620 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.010 -2.837 2.805 1.00 0.00 H new ATOM 294 N ARG A 24 -8.996 -2.357 0.126 1.00 0.00 N ATOM 295 CA ARG A 24 -9.299 -1.675 -1.126 1.00 0.00 C ATOM 296 C ARG A 24 -8.022 -1.375 -1.905 1.00 0.00 C ATOM 297 O ARG A 24 -6.952 -1.200 -1.321 1.00 0.00 O ATOM 298 CB ARG A 24 -10.059 -0.376 -0.853 1.00 0.00 C ATOM 299 CG ARG A 24 -11.254 -0.552 0.070 1.00 0.00 C ATOM 300 CD ARG A 24 -10.869 -0.343 1.526 1.00 0.00 C ATOM 301 NE ARG A 24 -11.699 -1.134 2.430 1.00 0.00 N ATOM 302 CZ ARG A 24 -11.888 -0.830 3.710 1.00 0.00 C ATOM 303 NH1 ARG A 24 -11.307 0.242 4.232 1.00 0.00 N ATOM 304 NH2 ARG A 24 -12.658 -1.598 4.469 1.00 0.00 N ATOM 0 H ARG A 24 -8.596 -1.756 0.847 1.00 0.00 H new ATOM 0 HA ARG A 24 -9.925 -2.335 -1.727 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.375 0.350 -0.413 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.401 0.041 -1.800 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -12.036 0.156 -0.206 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.670 -1.552 -0.058 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.822 -0.612 1.666 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.963 0.713 1.778 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.159 -1.965 2.059 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -10.714 0.835 3.651 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.453 0.474 5.214 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.106 -2.423 4.071 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -12.802 -1.364 5.451 1.00 0.00 H new ATOM 318 N LYS A 25 -8.141 -1.317 -3.227 1.00 0.00 N ATOM 319 CA LYS A 25 -6.997 -1.038 -4.088 1.00 0.00 C ATOM 320 C LYS A 25 -6.487 0.383 -3.870 1.00 0.00 C ATOM 321 O LYS A 25 -5.314 0.591 -3.562 1.00 0.00 O ATOM 322 CB LYS A 25 -7.378 -1.235 -5.557 1.00 0.00 C ATOM 323 CG LYS A 25 -6.334 -0.716 -6.531 1.00 0.00 C ATOM 324 CD LYS A 25 -5.211 -1.720 -6.730 1.00 0.00 C ATOM 325 CE LYS A 25 -4.205 -1.232 -7.762 1.00 0.00 C ATOM 326 NZ LYS A 25 -3.483 -0.014 -7.301 1.00 0.00 N ATOM 0 H LYS A 25 -9.019 -1.460 -3.726 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.200 -1.735 -3.829 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.540 -2.297 -5.742 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.325 -0.730 -5.749 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.805 -0.500 -7.490 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.923 0.223 -6.159 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.705 -1.894 -5.781 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.628 -2.675 -7.049 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.485 -2.024 -7.970 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.721 -1.016 -8.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.530 0.002 -7.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.006 0.834 -7.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.409 -0.026 -6.264 1.00 0.00 H new ATOM 340 N SER A 26 -7.376 1.358 -4.032 1.00 0.00 N ATOM 341 CA SER A 26 -7.015 2.759 -3.856 1.00 0.00 C ATOM 342 C SER A 26 -6.340 2.981 -2.505 1.00 0.00 C ATOM 343 O SER A 26 -5.301 3.634 -2.416 1.00 0.00 O ATOM 344 CB SER A 26 -8.256 3.646 -3.970 1.00 0.00 C ATOM 345 OG SER A 26 -8.574 3.907 -5.326 1.00 0.00 O ATOM 0 H SER A 26 -8.352 1.203 -4.285 1.00 0.00 H new ATOM 0 HA SER A 26 -6.311 3.028 -4.643 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.101 3.159 -3.482 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.084 4.586 -3.446 1.00 0.00 H new ATOM 0 HG SER A 26 -9.372 4.474 -5.372 1.00 0.00 H new ATOM 351 N THR A 27 -6.940 2.431 -1.454 1.00 0.00 N ATOM 352 CA THR A 27 -6.400 2.568 -0.108 1.00 0.00 C ATOM 353 C THR A 27 -4.897 2.316 -0.090 1.00 0.00 C ATOM 354 O THR A 27 -4.137 3.073 0.515 1.00 0.00 O ATOM 355 CB THR A 27 -7.084 1.597 0.874 1.00 0.00 C ATOM 356 OG1 THR A 27 -8.483 1.887 0.955 1.00 0.00 O ATOM 357 CG2 THR A 27 -6.459 1.697 2.257 1.00 0.00 C ATOM 0 H THR A 27 -7.801 1.886 -1.510 1.00 0.00 H new ATOM 0 HA THR A 27 -6.598 3.592 0.209 1.00 0.00 H new ATOM 0 HB THR A 27 -6.945 0.582 0.503 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.849 1.507 1.781 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.958 1.003 2.933 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.400 1.447 2.197 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.571 2.714 2.634 1.00 0.00 H new ATOM 365 N LEU A 28 -4.473 1.249 -0.757 1.00 0.00 N ATOM 366 CA LEU A 28 -3.059 0.897 -0.819 1.00 0.00 C ATOM 367 C LEU A 28 -2.231 2.061 -1.355 1.00 0.00 C ATOM 368 O LEU A 28 -1.181 2.393 -0.805 1.00 0.00 O ATOM 369 CB LEU A 28 -2.857 -0.336 -1.702 1.00 0.00 C ATOM 370 CG LEU A 28 -1.418 -0.629 -2.127 1.00 0.00 C ATOM 371 CD1 LEU A 28 -0.531 -0.824 -0.908 1.00 0.00 C ATOM 372 CD2 LEU A 28 -1.368 -1.855 -3.028 1.00 0.00 C ATOM 0 H LEU A 28 -5.088 0.612 -1.263 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.722 0.670 0.193 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.242 -1.206 -1.170 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.463 -0.218 -2.600 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.043 0.226 -2.690 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.489 -1.032 -1.230 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.543 0.081 -0.301 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.903 -1.662 -0.318 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.336 -2.049 -3.321 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.761 -2.718 -2.490 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.971 -1.677 -3.918 1.00 0.00 H new ATOM 384 N ILE A 29 -2.712 2.677 -2.429 1.00 0.00 N ATOM 385 CA ILE A 29 -2.018 3.806 -3.037 1.00 0.00 C ATOM 386 C ILE A 29 -1.705 4.881 -2.001 1.00 0.00 C ATOM 387 O ILE A 29 -0.565 5.326 -1.879 1.00 0.00 O ATOM 388 CB ILE A 29 -2.848 4.431 -4.174 1.00 0.00 C ATOM 389 CG1 ILE A 29 -2.792 3.546 -5.421 1.00 0.00 C ATOM 390 CG2 ILE A 29 -2.344 5.831 -4.489 1.00 0.00 C ATOM 391 CD1 ILE A 29 -3.786 2.406 -5.398 1.00 0.00 C ATOM 0 H ILE A 29 -3.579 2.414 -2.896 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.086 3.419 -3.449 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.886 4.504 -3.849 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.977 4.161 -6.302 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.786 3.138 -5.522 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.940 6.260 -5.294 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.430 6.457 -3.601 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.300 5.781 -4.798 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.690 1.821 -6.313 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.588 1.768 -4.537 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.797 2.806 -5.328 1.00 0.00 H new ATOM 403 N MET A 30 -2.726 5.292 -1.256 1.00 0.00 N ATOM 404 CA MET A 30 -2.559 6.312 -0.228 1.00 0.00 C ATOM 405 C MET A 30 -1.444 5.931 0.741 1.00 0.00 C ATOM 406 O MET A 30 -0.700 6.790 1.216 1.00 0.00 O ATOM 407 CB MET A 30 -3.869 6.515 0.537 1.00 0.00 C ATOM 408 CG MET A 30 -5.077 6.705 -0.365 1.00 0.00 C ATOM 409 SD MET A 30 -4.725 7.761 -1.784 1.00 0.00 S ATOM 410 CE MET A 30 -5.542 6.852 -3.093 1.00 0.00 C ATOM 0 H MET A 30 -3.677 4.934 -1.345 1.00 0.00 H new ATOM 0 HA MET A 30 -2.285 7.246 -0.719 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.040 5.654 1.183 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.770 7.385 1.186 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.419 5.732 -0.717 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.892 7.140 0.213 1.00 0.00 H new ATOM 0 HE1 MET A 30 -4.822 6.615 -3.876 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.957 5.928 -2.690 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.346 7.459 -3.511 1.00 0.00 H new ATOM 420 N HIS A 31 -1.334 4.638 1.030 1.00 0.00 N ATOM 421 CA HIS A 31 -0.309 4.144 1.943 1.00 0.00 C ATOM 422 C HIS A 31 1.079 4.275 1.323 1.00 0.00 C ATOM 423 O HIS A 31 1.986 4.846 1.927 1.00 0.00 O ATOM 424 CB HIS A 31 -0.582 2.684 2.307 1.00 0.00 C ATOM 425 CG HIS A 31 0.653 1.913 2.656 1.00 0.00 C ATOM 426 ND1 HIS A 31 1.153 1.831 3.938 1.00 0.00 N ATOM 427 CD2 HIS A 31 1.491 1.185 1.880 1.00 0.00 C ATOM 428 CE1 HIS A 31 2.245 1.087 3.937 1.00 0.00 C ATOM 429 NE2 HIS A 31 2.471 0.682 2.700 1.00 0.00 N ATOM 0 H HIS A 31 -1.941 3.914 0.646 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.342 4.749 2.849 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.271 2.651 3.151 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.080 2.196 1.469 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.405 1.029 0.815 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.850 0.850 4.800 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.248 0.091 2.402 1.00 0.00 H new ATOM 437 N GLN A 32 1.235 3.742 0.116 1.00 0.00 N ATOM 438 CA GLN A 32 2.513 3.798 -0.584 1.00 0.00 C ATOM 439 C GLN A 32 3.171 5.163 -0.407 1.00 0.00 C ATOM 440 O GLN A 32 4.395 5.285 -0.461 1.00 0.00 O ATOM 441 CB GLN A 32 2.317 3.502 -2.072 1.00 0.00 C ATOM 442 CG GLN A 32 1.843 2.086 -2.353 1.00 0.00 C ATOM 443 CD GLN A 32 1.577 1.841 -3.826 1.00 0.00 C ATOM 444 OE1 GLN A 32 1.355 2.778 -4.592 1.00 0.00 O ATOM 445 NE2 GLN A 32 1.599 0.576 -4.229 1.00 0.00 N ATOM 0 H GLN A 32 0.493 3.267 -0.398 1.00 0.00 H new ATOM 0 HA GLN A 32 3.168 3.041 -0.154 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.593 4.207 -2.482 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.258 3.672 -2.595 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.594 1.379 -2.001 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.932 1.893 -1.786 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.787 -0.170 -3.559 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.428 0.350 -5.209 1.00 0.00 H new ATOM 454 N ARG A 33 2.350 6.187 -0.197 1.00 0.00 N ATOM 455 CA ARG A 33 2.852 7.543 -0.014 1.00 0.00 C ATOM 456 C ARG A 33 3.907 7.588 1.088 1.00 0.00 C ATOM 457 O ARG A 33 4.952 8.222 0.934 1.00 0.00 O ATOM 458 CB ARG A 33 1.703 8.494 0.328 1.00 0.00 C ATOM 459 CG ARG A 33 0.797 8.802 -0.853 1.00 0.00 C ATOM 460 CD ARG A 33 -0.525 9.401 -0.399 1.00 0.00 C ATOM 461 NE ARG A 33 -1.292 9.946 -1.517 1.00 0.00 N ATOM 462 CZ ARG A 33 -1.092 11.157 -2.024 1.00 0.00 C ATOM 463 NH1 ARG A 33 -0.154 11.946 -1.516 1.00 0.00 N ATOM 464 NH2 ARG A 33 -1.830 11.582 -3.041 1.00 0.00 N ATOM 0 H ARG A 33 1.335 6.103 -0.149 1.00 0.00 H new ATOM 0 HA ARG A 33 3.313 7.862 -0.949 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.106 8.057 1.129 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.116 9.427 0.711 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.299 9.495 -1.527 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.609 7.888 -1.417 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.115 8.636 0.107 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.335 10.190 0.329 1.00 0.00 H new ATOM 0 HE ARG A 33 -2.021 9.365 -1.931 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.416 11.623 -0.734 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.003 12.876 -1.907 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.552 10.978 -3.434 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.675 12.512 -3.430 1.00 0.00 H new