USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=10 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 -30:sc= -1.96 USER MOD Set 1.2: A 18 CYS SG : rot -45:sc= 0.434 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.905 K(o=-6.5,f=-9.5) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -4.06! C(o=-6.5!,f=-10!) 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+ -107:sc= 1.42 (180deg=-0.276) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 166:sc= -0.0124 (180deg=-0.173) 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 -51:sc= 0.978 USER MOD Single : A 30 MET CE :methyl -162:sc= 0 (180deg=-0.295) USER MOD Single : A 32 GLN : amide:sc= -0.0917 X(o=-0.092,f=0) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 13 -6.280 -3.328 4.257 1.00 0.00 N ATOM 144 CA TYR A 13 -5.087 -2.607 3.830 1.00 0.00 C ATOM 145 C TYR A 13 -3.985 -2.707 4.880 1.00 0.00 C ATOM 146 O TYR A 13 -4.097 -2.143 5.968 1.00 0.00 O ATOM 147 CB TYR A 13 -5.422 -1.138 3.564 1.00 0.00 C ATOM 148 CG TYR A 13 -6.700 -0.940 2.781 1.00 0.00 C ATOM 149 CD1 TYR A 13 -6.704 -1.003 1.393 1.00 0.00 C ATOM 150 CD2 TYR A 13 -7.903 -0.689 3.429 1.00 0.00 C ATOM 151 CE1 TYR A 13 -7.869 -0.822 0.673 1.00 0.00 C ATOM 152 CE2 TYR A 13 -9.073 -0.509 2.718 1.00 0.00 C ATOM 153 CZ TYR A 13 -9.051 -0.576 1.340 1.00 0.00 C ATOM 154 OH TYR A 13 -10.215 -0.395 0.628 1.00 0.00 O ATOM 0 HA TYR A 13 -4.727 -3.064 2.908 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.505 -0.615 4.517 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.597 -0.679 3.019 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.780 -1.197 0.868 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.923 -0.634 4.507 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.854 -0.873 -0.406 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.000 -0.317 3.238 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.956 -0.233 1.248 1.00 0.00 H new ATOM 164 N GLU A 14 -2.921 -3.430 4.544 1.00 0.00 N ATOM 165 CA GLU A 14 -1.798 -3.605 5.458 1.00 0.00 C ATOM 166 C GLU A 14 -0.618 -2.730 5.044 1.00 0.00 C ATOM 167 O GLU A 14 -0.304 -2.612 3.859 1.00 0.00 O ATOM 168 CB GLU A 14 -1.369 -5.073 5.499 1.00 0.00 C ATOM 169 CG GLU A 14 -0.785 -5.499 6.835 1.00 0.00 C ATOM 170 CD GLU A 14 -0.098 -6.849 6.768 1.00 0.00 C ATOM 171 OE1 GLU A 14 -0.804 -7.865 6.592 1.00 0.00 O ATOM 172 OE2 GLU A 14 1.144 -6.891 6.891 1.00 0.00 O ATOM 0 H GLU A 14 -2.813 -3.903 3.647 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.122 -3.301 6.453 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.230 -5.701 5.272 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.631 -5.249 4.717 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.070 -4.748 7.171 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.580 -5.537 7.579 1.00 0.00 H new ATOM 179 N CYS A 15 0.031 -2.118 6.028 1.00 0.00 N ATOM 180 CA CYS A 15 1.176 -1.253 5.768 1.00 0.00 C ATOM 181 C CYS A 15 2.323 -2.042 5.143 1.00 0.00 C ATOM 182 O CYS A 15 2.831 -2.994 5.736 1.00 0.00 O ATOM 183 CB CYS A 15 1.645 -0.590 7.065 1.00 0.00 C ATOM 184 SG CYS A 15 2.855 0.749 6.819 1.00 0.00 S ATOM 0 H CYS A 15 -0.216 -2.205 7.014 1.00 0.00 H new ATOM 0 HA CYS A 15 0.865 -0.481 5.065 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.778 -0.190 7.590 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.086 -1.350 7.710 1.00 0.00 H new ATOM 0 HG CYS A 15 3.560 0.506 5.754 1.00 0.00 H new ATOM 189 N SER A 16 2.726 -1.638 3.943 1.00 0.00 N ATOM 190 CA SER A 16 3.811 -2.309 3.235 1.00 0.00 C ATOM 191 C SER A 16 5.166 -1.769 3.682 1.00 0.00 C ATOM 192 O SER A 16 6.133 -1.786 2.921 1.00 0.00 O ATOM 193 CB SER A 16 3.650 -2.130 1.724 1.00 0.00 C ATOM 194 OG SER A 16 3.944 -0.799 1.335 1.00 0.00 O ATOM 0 H SER A 16 2.318 -0.850 3.440 1.00 0.00 H new ATOM 0 HA SER A 16 3.766 -3.372 3.474 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.311 -2.820 1.200 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.631 -2.381 1.431 1.00 0.00 H new ATOM 0 HG SER A 16 3.836 -0.710 0.365 1.00 0.00 H new ATOM 200 N GLU A 17 5.227 -1.291 4.920 1.00 0.00 N ATOM 201 CA GLU A 17 6.463 -0.745 5.468 1.00 0.00 C ATOM 202 C GLU A 17 6.889 -1.511 6.717 1.00 0.00 C ATOM 203 O GLU A 17 8.069 -1.814 6.901 1.00 0.00 O ATOM 204 CB GLU A 17 6.288 0.738 5.801 1.00 0.00 C ATOM 205 CG GLU A 17 5.861 1.582 4.612 1.00 0.00 C ATOM 206 CD GLU A 17 7.037 2.068 3.788 1.00 0.00 C ATOM 207 OE1 GLU A 17 8.129 2.254 4.365 1.00 0.00 O ATOM 208 OE2 GLU A 17 6.865 2.262 2.567 1.00 0.00 O ATOM 0 H GLU A 17 4.435 -1.271 5.563 1.00 0.00 H new ATOM 0 HA GLU A 17 7.243 -0.851 4.714 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.546 0.839 6.593 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.228 1.127 6.193 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.195 0.998 3.977 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.291 2.441 4.967 1.00 0.00 H new ATOM 215 N CYS A 18 5.922 -1.821 7.573 1.00 0.00 N ATOM 216 CA CYS A 18 6.195 -2.551 8.806 1.00 0.00 C ATOM 217 C CYS A 18 5.328 -3.803 8.900 1.00 0.00 C ATOM 218 O CYS A 18 5.824 -4.895 9.172 1.00 0.00 O ATOM 219 CB CYS A 18 5.947 -1.653 10.020 1.00 0.00 C ATOM 220 SG CYS A 18 4.293 -0.890 10.055 1.00 0.00 S ATOM 0 H CYS A 18 4.941 -1.578 7.436 1.00 0.00 H new ATOM 0 HA CYS A 18 7.242 -2.855 8.795 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.083 -2.241 10.927 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.700 -0.865 10.035 1.00 0.00 H new ATOM 0 HG CYS A 18 4.004 -0.426 8.876 1.00 0.00 H new ATOM 225 N GLY A 19 4.028 -3.635 8.672 1.00 0.00 N ATOM 226 CA GLY A 19 3.113 -4.760 8.736 1.00 0.00 C ATOM 227 C GLY A 19 1.950 -4.508 9.676 1.00 0.00 C ATOM 228 O GLY A 19 1.700 -5.293 10.591 1.00 0.00 O ATOM 0 H GLY A 19 3.593 -2.741 8.444 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.730 -4.970 7.737 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.655 -5.647 9.063 1.00 0.00 H new ATOM 232 N LYS A 20 1.238 -3.409 9.451 1.00 0.00 N ATOM 233 CA LYS A 20 0.095 -3.055 10.285 1.00 0.00 C ATOM 234 C LYS A 20 -1.205 -3.144 9.492 1.00 0.00 C ATOM 235 O LYS A 20 -1.300 -2.629 8.378 1.00 0.00 O ATOM 236 CB LYS A 20 0.266 -1.641 10.846 1.00 0.00 C ATOM 237 CG LYS A 20 -0.533 -1.389 12.113 1.00 0.00 C ATOM 238 CD LYS A 20 -0.062 -0.135 12.829 1.00 0.00 C ATOM 239 CE LYS A 20 -1.085 0.342 13.849 1.00 0.00 C ATOM 240 NZ LYS A 20 -2.116 1.222 13.231 1.00 0.00 N ATOM 0 H LYS A 20 1.432 -2.748 8.699 1.00 0.00 H new ATOM 0 HA LYS A 20 0.046 -3.764 11.111 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.322 -1.466 11.051 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.035 -0.919 10.087 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.590 -1.292 11.864 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.440 -2.246 12.780 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.886 -0.334 13.329 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.122 0.654 12.100 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.570 -0.520 14.307 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.577 0.883 14.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.953 2.207 13.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.055 1.154 12.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.061 0.921 13.542 1.00 0.00 H new ATOM 254 N ALA A 21 -2.204 -3.800 10.073 1.00 0.00 N ATOM 255 CA ALA A 21 -3.499 -3.953 9.422 1.00 0.00 C ATOM 256 C ALA A 21 -4.435 -2.805 9.785 1.00 0.00 C ATOM 257 O ALA A 21 -4.450 -2.339 10.924 1.00 0.00 O ATOM 258 CB ALA A 21 -4.126 -5.287 9.801 1.00 0.00 C ATOM 0 H ALA A 21 -2.141 -4.234 10.994 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.341 -3.931 8.344 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.093 -5.388 9.308 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.471 -6.099 9.486 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.264 -5.330 10.881 1.00 0.00 H new ATOM 264 N PHE A 22 -5.214 -2.352 8.808 1.00 0.00 N ATOM 265 CA PHE A 22 -6.152 -1.256 9.024 1.00 0.00 C ATOM 266 C PHE A 22 -7.534 -1.608 8.480 1.00 0.00 C ATOM 267 O PHE A 22 -7.757 -2.717 7.993 1.00 0.00 O ATOM 268 CB PHE A 22 -5.639 0.022 8.358 1.00 0.00 C ATOM 269 CG PHE A 22 -4.316 0.488 8.895 1.00 0.00 C ATOM 270 CD1 PHE A 22 -3.130 -0.008 8.379 1.00 0.00 C ATOM 271 CD2 PHE A 22 -4.259 1.423 9.916 1.00 0.00 C ATOM 272 CE1 PHE A 22 -1.911 0.419 8.872 1.00 0.00 C ATOM 273 CE2 PHE A 22 -3.044 1.855 10.413 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.868 1.353 9.890 1.00 0.00 C ATOM 0 H PHE A 22 -5.214 -2.727 7.859 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.235 -1.089 10.098 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.547 -0.149 7.285 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.376 0.814 8.493 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.158 -0.737 7.582 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.175 1.819 10.328 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.993 0.023 8.462 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.014 2.584 11.209 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.917 1.690 10.276 1.00 0.00 H new ATOM 284 N ILE A 23 -8.457 -0.656 8.567 1.00 0.00 N ATOM 285 CA ILE A 23 -9.816 -0.864 8.082 1.00 0.00 C ATOM 286 C ILE A 23 -10.050 -0.127 6.768 1.00 0.00 C ATOM 287 O ILE A 23 -10.618 -0.682 5.828 1.00 0.00 O ATOM 288 CB ILE A 23 -10.859 -0.396 9.114 1.00 0.00 C ATOM 289 CG1 ILE A 23 -12.274 -0.649 8.592 1.00 0.00 C ATOM 290 CG2 ILE A 23 -10.663 1.079 9.433 1.00 0.00 C ATOM 291 CD1 ILE A 23 -13.325 -0.670 9.680 1.00 0.00 C ATOM 0 H ILE A 23 -8.289 0.266 8.969 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.933 -1.935 7.920 1.00 0.00 H new ATOM 0 HB ILE A 23 -10.723 -0.968 10.032 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -12.529 0.124 7.867 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -12.292 -1.601 8.062 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.407 1.395 10.164 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.665 1.233 9.842 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -10.776 1.667 8.522 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -14.304 -0.854 9.237 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -13.095 -1.462 10.393 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -13.335 0.291 10.195 1.00 0.00 H new ATOM 303 N GLN A 24 -9.607 1.125 6.711 1.00 0.00 N ATOM 304 CA GLN A 24 -9.768 1.937 5.511 1.00 0.00 C ATOM 305 C GLN A 24 -8.429 2.507 5.056 1.00 0.00 C ATOM 306 O GLN A 24 -7.537 2.751 5.869 1.00 0.00 O ATOM 307 CB GLN A 24 -10.759 3.074 5.769 1.00 0.00 C ATOM 308 CG GLN A 24 -12.171 2.595 6.064 1.00 0.00 C ATOM 309 CD GLN A 24 -13.179 3.727 6.082 1.00 0.00 C ATOM 310 OE1 GLN A 24 -12.982 4.739 6.756 1.00 0.00 O ATOM 311 NE2 GLN A 24 -14.267 3.563 5.339 1.00 0.00 N ATOM 0 H GLN A 24 -9.134 1.598 7.481 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.158 1.297 4.719 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.404 3.671 6.609 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.781 3.730 4.899 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.466 1.862 5.313 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.184 2.086 7.028 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.390 2.708 4.796 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.980 4.292 5.311 1.00 0.00 H new ATOM 320 N LYS A 25 -8.294 2.717 3.751 1.00 0.00 N ATOM 321 CA LYS A 25 -7.064 3.260 3.186 1.00 0.00 C ATOM 322 C LYS A 25 -6.639 4.527 3.922 1.00 0.00 C ATOM 323 O LYS A 25 -5.463 4.710 4.233 1.00 0.00 O ATOM 324 CB LYS A 25 -7.251 3.560 1.697 1.00 0.00 C ATOM 325 CG LYS A 25 -6.899 2.392 0.792 1.00 0.00 C ATOM 326 CD LYS A 25 -5.436 2.424 0.384 1.00 0.00 C ATOM 327 CE LYS A 25 -5.123 1.356 -0.652 1.00 0.00 C ATOM 328 NZ LYS A 25 -5.777 1.643 -1.959 1.00 0.00 N ATOM 0 H LYS A 25 -9.022 2.519 3.064 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.279 2.513 3.304 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.288 3.846 1.520 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.633 4.417 1.427 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.114 1.455 1.306 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.527 2.419 -0.099 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.191 3.407 -0.019 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.809 2.275 1.263 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.044 1.291 -0.792 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.456 0.385 -0.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.360 1.039 -2.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.796 1.448 -1.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.632 2.642 -2.208 1.00 0.00 H new ATOM 342 N SER A 26 -7.605 5.397 4.198 1.00 0.00 N ATOM 343 CA SER A 26 -7.331 6.647 4.896 1.00 0.00 C ATOM 344 C SER A 26 -6.673 6.383 6.247 1.00 0.00 C ATOM 345 O SER A 26 -5.632 6.957 6.567 1.00 0.00 O ATOM 346 CB SER A 26 -8.624 7.441 5.092 1.00 0.00 C ATOM 347 OG SER A 26 -9.001 8.106 3.899 1.00 0.00 O ATOM 0 H SER A 26 -8.584 5.259 3.949 1.00 0.00 H new ATOM 0 HA SER A 26 -6.643 7.232 4.285 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.423 6.769 5.405 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.489 8.170 5.891 1.00 0.00 H new ATOM 0 HG SER A 26 -9.831 8.605 4.051 1.00 0.00 H new ATOM 353 N THR A 27 -7.289 5.509 7.037 1.00 0.00 N ATOM 354 CA THR A 27 -6.766 5.169 8.354 1.00 0.00 C ATOM 355 C THR A 27 -5.319 4.698 8.266 1.00 0.00 C ATOM 356 O THR A 27 -4.503 4.998 9.138 1.00 0.00 O ATOM 357 CB THR A 27 -7.611 4.071 9.027 1.00 0.00 C ATOM 358 OG1 THR A 27 -8.956 4.528 9.205 1.00 0.00 O ATOM 359 CG2 THR A 27 -7.019 3.683 10.374 1.00 0.00 C ATOM 0 H THR A 27 -8.151 5.024 6.787 1.00 0.00 H new ATOM 0 HA THR A 27 -6.814 6.076 8.957 1.00 0.00 H new ATOM 0 HB THR A 27 -7.609 3.194 8.380 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.487 3.824 9.632 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.632 2.906 10.831 1.00 0.00 H new ATOM 0 HG22 THR A 27 -6.005 3.308 10.232 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.995 4.556 11.026 1.00 0.00 H new ATOM 367 N LEU A 28 -5.005 3.960 7.207 1.00 0.00 N ATOM 368 CA LEU A 28 -3.655 3.447 7.004 1.00 0.00 C ATOM 369 C LEU A 28 -2.681 4.583 6.707 1.00 0.00 C ATOM 370 O LEU A 28 -1.655 4.724 7.372 1.00 0.00 O ATOM 371 CB LEU A 28 -3.639 2.434 5.858 1.00 0.00 C ATOM 372 CG LEU A 28 -2.312 2.284 5.113 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.283 1.587 5.989 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.514 1.518 3.813 1.00 0.00 C ATOM 0 H LEU A 28 -5.668 3.703 6.475 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.339 2.952 7.922 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.921 1.460 6.257 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.407 2.718 5.138 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.939 3.279 4.872 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.345 1.489 5.442 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.116 2.174 6.892 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.648 0.597 6.262 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.559 1.421 3.296 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.910 0.527 4.033 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.217 2.057 3.178 1.00 0.00 H new ATOM 386 N SER A 29 -3.010 5.392 5.704 1.00 0.00 N ATOM 387 CA SER A 29 -2.164 6.514 5.318 1.00 0.00 C ATOM 388 C SER A 29 -1.702 7.294 6.545 1.00 0.00 C ATOM 389 O SER A 29 -0.519 7.599 6.692 1.00 0.00 O ATOM 390 CB SER A 29 -2.916 7.443 4.363 1.00 0.00 C ATOM 391 OG SER A 29 -4.072 7.982 4.980 1.00 0.00 O ATOM 0 H SER A 29 -3.857 5.290 5.145 1.00 0.00 H new ATOM 0 HA SER A 29 -1.286 6.116 4.810 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.259 8.252 4.045 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.202 6.894 3.466 1.00 0.00 H new ATOM 0 HG SER A 29 -4.604 7.256 5.368 1.00 0.00 H new ATOM 397 N MET A 30 -2.646 7.614 7.424 1.00 0.00 N ATOM 398 CA MET A 30 -2.337 8.358 8.640 1.00 0.00 C ATOM 399 C MET A 30 -1.139 7.749 9.361 1.00 0.00 C ATOM 400 O MET A 30 -0.349 8.459 9.983 1.00 0.00 O ATOM 401 CB MET A 30 -3.550 8.380 9.572 1.00 0.00 C ATOM 402 CG MET A 30 -4.817 8.896 8.909 1.00 0.00 C ATOM 403 SD MET A 30 -5.943 9.681 10.078 1.00 0.00 S ATOM 404 CE MET A 30 -7.525 9.116 9.457 1.00 0.00 C ATOM 0 H MET A 30 -3.631 7.370 7.317 1.00 0.00 H new ATOM 0 HA MET A 30 -2.087 9.380 8.356 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.730 7.372 9.945 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.322 9.004 10.437 1.00 0.00 H new ATOM 0 HG2 MET A 30 -4.550 9.612 8.131 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.328 8.068 8.418 1.00 0.00 H new ATOM 0 HE1 MET A 30 -8.319 9.749 9.853 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.528 9.169 8.368 1.00 0.00 H new ATOM 0 HE3 MET A 30 -7.692 8.086 9.771 1.00 0.00 H new ATOM 414 N HIS A 31 -1.010 6.429 9.272 1.00 0.00 N ATOM 415 CA HIS A 31 0.093 5.724 9.916 1.00 0.00 C ATOM 416 C HIS A 31 1.321 5.695 9.011 1.00 0.00 C ATOM 417 O HIS A 31 2.399 6.145 9.399 1.00 0.00 O ATOM 418 CB HIS A 31 -0.325 4.297 10.273 1.00 0.00 C ATOM 419 CG HIS A 31 0.823 3.337 10.348 1.00 0.00 C ATOM 420 ND1 HIS A 31 1.546 3.118 11.501 1.00 0.00 N ATOM 421 CD2 HIS A 31 1.369 2.537 9.403 1.00 0.00 C ATOM 422 CE1 HIS A 31 2.490 2.224 11.262 1.00 0.00 C ATOM 423 NE2 HIS A 31 2.404 1.855 9.996 1.00 0.00 N ATOM 0 H HIS A 31 -1.655 5.826 8.761 1.00 0.00 H new ATOM 0 HA HIS A 31 0.349 6.259 10.830 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.842 4.308 11.233 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.039 3.940 9.531 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.051 2.451 8.375 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.209 1.857 11.979 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.008 1.175 9.534 1.00 0.00 H new ATOM 431 N GLN A 32 1.150 5.163 7.806 1.00 0.00 N ATOM 432 CA GLN A 32 2.245 5.074 6.847 1.00 0.00 C ATOM 433 C GLN A 32 3.115 6.326 6.898 1.00 0.00 C ATOM 434 O GLN A 32 4.299 6.285 6.562 1.00 0.00 O ATOM 435 CB GLN A 32 1.699 4.876 5.433 1.00 0.00 C ATOM 436 CG GLN A 32 1.499 3.417 5.056 1.00 0.00 C ATOM 437 CD GLN A 32 1.276 3.223 3.570 1.00 0.00 C ATOM 438 OE1 GLN A 32 2.111 2.642 2.875 1.00 0.00 O ATOM 439 NE2 GLN A 32 0.144 3.709 3.072 1.00 0.00 N ATOM 0 H GLN A 32 0.264 4.787 7.470 1.00 0.00 H new ATOM 0 HA GLN A 32 2.860 4.214 7.114 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.747 5.399 5.344 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.384 5.336 4.721 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.372 2.843 5.366 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.644 3.018 5.603 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.520 4.183 3.684 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.061 3.608 2.078 1.00 0.00 H new ATOM 448 N ARG A 33 2.521 7.437 7.320 1.00 0.00 N ATOM 449 CA ARG A 33 3.241 8.701 7.413 1.00 0.00 C ATOM 450 C ARG A 33 4.544 8.529 8.189 1.00 0.00 C ATOM 451 O ARG A 33 5.595 9.016 7.772 1.00 0.00 O ATOM 452 CB ARG A 33 2.369 9.761 8.090 1.00 0.00 C ATOM 453 CG ARG A 33 2.198 9.546 9.584 1.00 0.00 C ATOM 454 CD ARG A 33 1.206 10.533 10.180 1.00 0.00 C ATOM 455 NE ARG A 33 0.186 10.933 9.214 1.00 0.00 N ATOM 456 CZ ARG A 33 0.352 11.913 8.333 1.00 0.00 C ATOM 457 NH1 ARG A 33 1.491 12.590 8.296 1.00 0.00 N ATOM 458 NH2 ARG A 33 -0.624 12.218 7.487 1.00 0.00 N ATOM 0 H ARG A 33 1.542 7.487 7.603 1.00 0.00 H new ATOM 0 HA ARG A 33 3.481 9.029 6.401 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.810 10.744 7.921 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.387 9.767 7.618 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.856 8.528 9.769 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.162 9.653 10.081 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.726 10.084 11.050 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.740 11.416 10.531 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.703 10.432 9.216 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.243 12.359 8.945 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.615 13.342 7.618 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.502 11.700 7.513 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.496 12.971 6.811 1.00 0.00 H new ATOM 472 N ILE A 34 4.466 7.833 9.318 1.00 0.00 N ATOM 473 CA ILE A 34 5.639 7.596 10.151 1.00 0.00 C ATOM 474 C ILE A 34 6.790 7.024 9.330 1.00 0.00 C ATOM 475 O ILE A 34 7.955 7.131 9.714 1.00 0.00 O ATOM 476 CB ILE A 34 5.321 6.632 11.310 1.00 0.00 C ATOM 477 CG1 ILE A 34 5.026 5.231 10.770 1.00 0.00 C ATOM 478 CG2 ILE A 34 4.145 7.152 12.123 1.00 0.00 C ATOM 479 CD1 ILE A 34 5.406 4.123 11.727 1.00 0.00 C ATOM 0 H ILE A 34 3.604 7.423 9.677 1.00 0.00 H new ATOM 0 HA ILE A 34 5.934 8.561 10.563 1.00 0.00 H new ATOM 0 HB ILE A 34 6.191 6.573 11.964 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.963 5.155 10.542 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.564 5.091 9.832 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.932 6.460 12.938 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.391 8.132 12.533 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.268 7.237 11.481 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.169 3.158 11.279 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.475 4.173 11.936 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.849 4.238 12.657 1.00 0.00 H new ATOM 491 N HIS A 35 6.455 6.417 8.195 1.00 0.00 N ATOM 492 CA HIS A 35 7.461 5.829 7.317 1.00 0.00 C ATOM 493 C HIS A 35 7.960 6.853 6.301 1.00 0.00 C ATOM 494 O HIS A 35 8.558 6.493 5.287 1.00 0.00 O ATOM 495 CB HIS A 35 6.888 4.611 6.593 1.00 0.00 C ATOM 496 CG HIS A 35 6.621 3.447 7.497 1.00 0.00 C ATOM 497 ND1 HIS A 35 7.606 2.577 7.913 1.00 0.00 N ATOM 498 CD2 HIS A 35 5.473 3.013 8.067 1.00 0.00 C ATOM 499 CE1 HIS A 35 7.075 1.656 8.698 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.781 1.899 8.808 1.00 0.00 N ATOM 0 H HIS A 35 5.496 6.320 7.862 1.00 0.00 H new ATOM 0 HA HIS A 35 8.304 5.512 7.931 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.960 4.896 6.098 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.583 4.302 5.813 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.496 3.460 7.959 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.608 0.843 9.169 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.119 1.349 9.355 1.00 0.00 H new