USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 190 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 130:sc= -0.373 USER MOD Set 1.2: A 18 CYS SG : rot -55:sc= 1.22 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.68! C(o=-7.9!,f=-11!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -5.09! C(o=-7.9!,f=-8.6!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -54:sc= 0.674 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.0232 K(o=-0.023,f=-0.62) USER MOD Single : A 30 LYS NZ :NH3+ -127:sc= -0.0896 (180deg=-1.28!) USER MOD Single : A 32 GLN : amide:sc= -0.0129 K(o=-0.013,f=-0.9) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 140 N TYR A 13 -7.039 -1.087 -0.172 1.00 0.00 N ATOM 141 CA TYR A 13 -5.944 -0.125 -0.163 1.00 0.00 C ATOM 142 C TYR A 13 -4.624 -0.805 0.187 1.00 0.00 C ATOM 143 O TYR A 13 -4.339 -1.067 1.356 1.00 0.00 O ATOM 144 CB TYR A 13 -6.232 0.998 0.834 1.00 0.00 C ATOM 145 CG TYR A 13 -7.660 1.493 0.794 1.00 0.00 C ATOM 146 CD1 TYR A 13 -8.154 2.157 -0.322 1.00 0.00 C ATOM 147 CD2 TYR A 13 -8.515 1.297 1.871 1.00 0.00 C ATOM 148 CE1 TYR A 13 -9.458 2.612 -0.364 1.00 0.00 C ATOM 149 CE2 TYR A 13 -9.821 1.747 1.837 1.00 0.00 C ATOM 150 CZ TYR A 13 -10.288 2.404 0.718 1.00 0.00 C ATOM 151 OH TYR A 13 -11.587 2.854 0.681 1.00 0.00 O ATOM 0 HA TYR A 13 -5.859 0.299 -1.163 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.007 0.645 1.840 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.561 1.833 0.631 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.507 2.320 -1.172 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.153 0.784 2.750 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.825 3.128 -1.239 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.473 1.585 2.683 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.036 2.626 1.522 1.00 0.00 H new ATOM 161 N ILE A 14 -3.822 -1.088 -0.834 1.00 0.00 N ATOM 162 CA ILE A 14 -2.532 -1.736 -0.635 1.00 0.00 C ATOM 163 C ILE A 14 -1.393 -0.864 -1.154 1.00 0.00 C ATOM 164 O ILE A 14 -1.568 -0.093 -2.098 1.00 0.00 O ATOM 165 CB ILE A 14 -2.476 -3.105 -1.337 1.00 0.00 C ATOM 166 CG1 ILE A 14 -3.824 -3.819 -1.219 1.00 0.00 C ATOM 167 CG2 ILE A 14 -1.365 -3.959 -0.744 1.00 0.00 C ATOM 168 CD1 ILE A 14 -4.404 -3.788 0.177 1.00 0.00 C ATOM 0 H ILE A 14 -4.043 -0.879 -1.807 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.414 -1.882 0.439 1.00 0.00 H new ATOM 0 HB ILE A 14 -2.262 -2.946 -2.394 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -4.532 -3.358 -1.908 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.705 -4.857 -1.531 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.338 -4.924 -1.251 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.408 -3.453 -0.875 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.552 -4.112 0.319 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.359 -4.313 0.186 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -3.716 -4.275 0.868 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.555 -2.754 0.485 1.00 0.00 H new ATOM 180 N CYS A 15 -0.226 -0.993 -0.532 1.00 0.00 N ATOM 181 CA CYS A 15 0.943 -0.219 -0.931 1.00 0.00 C ATOM 182 C CYS A 15 1.713 -0.929 -2.040 1.00 0.00 C ATOM 183 O CYS A 15 2.285 -1.998 -1.829 1.00 0.00 O ATOM 184 CB CYS A 15 1.860 0.016 0.272 1.00 0.00 C ATOM 185 SG CYS A 15 3.306 1.063 -0.089 1.00 0.00 S ATOM 0 H CYS A 15 -0.065 -1.627 0.251 1.00 0.00 H new ATOM 0 HA CYS A 15 0.599 0.743 -1.311 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.281 0.478 1.072 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.207 -0.948 0.645 1.00 0.00 H new ATOM 0 HG CYS A 15 3.391 2.007 0.801 1.00 0.00 H new ATOM 190 N THR A 16 1.723 -0.326 -3.225 1.00 0.00 N ATOM 191 CA THR A 16 2.422 -0.899 -4.369 1.00 0.00 C ATOM 192 C THR A 16 3.899 -0.522 -4.357 1.00 0.00 C ATOM 193 O THR A 16 4.529 -0.410 -5.408 1.00 0.00 O ATOM 194 CB THR A 16 1.796 -0.438 -5.698 1.00 0.00 C ATOM 195 OG1 THR A 16 2.357 -1.180 -6.787 1.00 0.00 O ATOM 196 CG2 THR A 16 2.029 1.050 -5.918 1.00 0.00 C ATOM 0 H THR A 16 1.255 0.559 -3.417 1.00 0.00 H new ATOM 0 HA THR A 16 2.326 -1.982 -4.288 1.00 0.00 H new ATOM 0 HB THR A 16 0.722 -0.619 -5.651 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.334 -1.106 -6.764 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.578 1.353 -6.863 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.576 1.614 -5.102 1.00 0.00 H new ATOM 0 HG23 THR A 16 3.100 1.250 -5.946 1.00 0.00 H new ATOM 204 N VAL A 17 4.445 -0.328 -3.161 1.00 0.00 N ATOM 205 CA VAL A 17 5.850 0.035 -3.012 1.00 0.00 C ATOM 206 C VAL A 17 6.588 -0.972 -2.137 1.00 0.00 C ATOM 207 O VAL A 17 7.691 -1.408 -2.468 1.00 0.00 O ATOM 208 CB VAL A 17 6.005 1.440 -2.401 1.00 0.00 C ATOM 209 CG1 VAL A 17 7.475 1.793 -2.239 1.00 0.00 C ATOM 210 CG2 VAL A 17 5.290 2.475 -3.257 1.00 0.00 C ATOM 0 H VAL A 17 3.936 -0.416 -2.281 1.00 0.00 H new ATOM 0 HA VAL A 17 6.285 0.032 -4.011 1.00 0.00 H new ATOM 0 HB VAL A 17 5.546 1.440 -1.413 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.564 2.789 -1.806 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.953 1.067 -1.581 1.00 0.00 H new ATOM 0 HG13 VAL A 17 7.963 1.776 -3.214 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.410 3.462 -2.810 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.718 2.476 -4.260 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.230 2.229 -3.315 1.00 0.00 H new ATOM 220 N CYS A 18 5.972 -1.339 -1.018 1.00 0.00 N ATOM 221 CA CYS A 18 6.570 -2.295 -0.094 1.00 0.00 C ATOM 222 C CYS A 18 5.733 -3.569 -0.013 1.00 0.00 C ATOM 223 O CYS A 18 6.270 -4.674 0.050 1.00 0.00 O ATOM 224 CB CYS A 18 6.709 -1.673 1.297 1.00 0.00 C ATOM 225 SG CYS A 18 5.127 -1.169 2.047 1.00 0.00 S ATOM 0 H CYS A 18 5.059 -0.989 -0.729 1.00 0.00 H new ATOM 0 HA CYS A 18 7.560 -2.555 -0.469 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.200 -2.389 1.956 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.361 -0.802 1.230 1.00 0.00 H new ATOM 0 HG CYS A 18 4.503 -0.362 1.242 1.00 0.00 H new ATOM 230 N GLY A 19 4.413 -3.404 -0.014 1.00 0.00 N ATOM 231 CA GLY A 19 3.523 -4.548 0.060 1.00 0.00 C ATOM 232 C GLY A 19 2.795 -4.631 1.387 1.00 0.00 C ATOM 233 O GLY A 19 2.898 -5.629 2.100 1.00 0.00 O ATOM 0 H GLY A 19 3.945 -2.499 -0.065 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.794 -4.490 -0.748 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.097 -5.462 -0.094 1.00 0.00 H new ATOM 237 N LYS A 20 2.056 -3.578 1.721 1.00 0.00 N ATOM 238 CA LYS A 20 1.307 -3.534 2.971 1.00 0.00 C ATOM 239 C LYS A 20 -0.177 -3.297 2.709 1.00 0.00 C ATOM 240 O LYS A 20 -0.576 -2.990 1.586 1.00 0.00 O ATOM 241 CB LYS A 20 1.857 -2.434 3.881 1.00 0.00 C ATOM 242 CG LYS A 20 2.964 -2.907 4.807 1.00 0.00 C ATOM 243 CD LYS A 20 3.546 -1.759 5.614 1.00 0.00 C ATOM 244 CE LYS A 20 4.999 -2.017 5.983 1.00 0.00 C ATOM 245 NZ LYS A 20 5.127 -3.074 7.023 1.00 0.00 N ATOM 0 H LYS A 20 1.960 -2.743 1.143 1.00 0.00 H new ATOM 0 HA LYS A 20 1.421 -4.498 3.467 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.235 -1.619 3.264 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.042 -2.029 4.480 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.573 -3.667 5.484 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.753 -3.378 4.221 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.474 -0.836 5.039 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.959 -1.616 6.521 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.553 -2.315 5.092 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.451 -1.094 6.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.132 -3.221 7.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.620 -2.779 7.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.719 -3.962 6.668 1.00 0.00 H new ATOM 259 N ALA A 21 -0.988 -3.439 3.752 1.00 0.00 N ATOM 260 CA ALA A 21 -2.426 -3.236 3.634 1.00 0.00 C ATOM 261 C ALA A 21 -2.908 -2.150 4.591 1.00 0.00 C ATOM 262 O ALA A 21 -2.264 -1.869 5.601 1.00 0.00 O ATOM 263 CB ALA A 21 -3.166 -4.539 3.896 1.00 0.00 C ATOM 0 H ALA A 21 -0.673 -3.694 4.688 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.639 -2.908 2.617 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.239 -4.373 3.805 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.852 -5.288 3.169 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.938 -4.891 4.902 1.00 0.00 H new ATOM 269 N PHE A 22 -4.044 -1.543 4.265 1.00 0.00 N ATOM 270 CA PHE A 22 -4.611 -0.486 5.095 1.00 0.00 C ATOM 271 C PHE A 22 -6.122 -0.394 4.901 1.00 0.00 C ATOM 272 O PHE A 22 -6.624 -0.509 3.783 1.00 0.00 O ATOM 273 CB PHE A 22 -3.960 0.858 4.762 1.00 0.00 C ATOM 274 CG PHE A 22 -2.459 0.801 4.713 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.810 0.180 3.658 1.00 0.00 C ATOM 276 CD2 PHE A 22 -1.698 1.369 5.722 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.430 0.126 3.611 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.318 1.318 5.681 1.00 0.00 C ATOM 279 CZ PHE A 22 0.317 0.697 4.623 1.00 0.00 C ATOM 0 H PHE A 22 -4.590 -1.765 3.432 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.410 -0.730 6.138 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.334 1.205 3.799 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.264 1.594 5.506 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.389 -0.267 2.863 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.189 1.857 6.550 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.064 -0.362 2.784 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.263 1.763 6.475 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.396 0.658 4.587 1.00 0.00 H new ATOM 289 N THR A 23 -6.842 -0.186 5.999 1.00 0.00 N ATOM 290 CA THR A 23 -8.295 -0.080 5.951 1.00 0.00 C ATOM 291 C THR A 23 -8.730 1.316 5.521 1.00 0.00 C ATOM 292 O THR A 23 -9.663 1.471 4.733 1.00 0.00 O ATOM 293 CB THR A 23 -8.926 -0.404 7.318 1.00 0.00 C ATOM 294 OG1 THR A 23 -8.367 -1.614 7.842 1.00 0.00 O ATOM 295 CG2 THR A 23 -10.436 -0.548 7.196 1.00 0.00 C ATOM 0 H THR A 23 -6.442 -0.088 6.932 1.00 0.00 H new ATOM 0 HA THR A 23 -8.642 -0.807 5.217 1.00 0.00 H new ATOM 0 HB THR A 23 -8.709 0.420 7.998 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.772 -1.812 8.712 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.860 -0.777 8.174 1.00 0.00 H new ATOM 0 HG22 THR A 23 -10.862 0.384 6.825 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.670 -1.355 6.502 1.00 0.00 H new ATOM 303 N ASP A 24 -8.049 2.331 6.043 1.00 0.00 N ATOM 304 CA ASP A 24 -8.365 3.715 5.712 1.00 0.00 C ATOM 305 C ASP A 24 -7.455 4.229 4.601 1.00 0.00 C ATOM 306 O ASP A 24 -6.257 4.424 4.806 1.00 0.00 O ATOM 307 CB ASP A 24 -8.229 4.602 6.950 1.00 0.00 C ATOM 308 CG ASP A 24 -9.075 5.857 6.859 1.00 0.00 C ATOM 309 OD1 ASP A 24 -9.277 6.355 5.732 1.00 0.00 O ATOM 310 OD2 ASP A 24 -9.535 6.342 7.914 1.00 0.00 O ATOM 0 H ASP A 24 -7.274 2.220 6.697 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.396 3.752 5.360 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -8.520 4.034 7.834 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.183 4.881 7.080 1.00 0.00 H new ATOM 315 N ARG A 25 -8.031 4.445 3.423 1.00 0.00 N ATOM 316 CA ARG A 25 -7.272 4.934 2.278 1.00 0.00 C ATOM 317 C ARG A 25 -6.229 5.958 2.716 1.00 0.00 C ATOM 318 O ARG A 25 -5.116 5.988 2.191 1.00 0.00 O ATOM 319 CB ARG A 25 -8.211 5.556 1.244 1.00 0.00 C ATOM 320 CG ARG A 25 -7.503 6.450 0.239 1.00 0.00 C ATOM 321 CD ARG A 25 -8.431 6.857 -0.895 1.00 0.00 C ATOM 322 NE ARG A 25 -8.760 5.730 -1.764 1.00 0.00 N ATOM 323 CZ ARG A 25 -7.895 5.174 -2.605 1.00 0.00 C ATOM 324 NH1 ARG A 25 -6.656 5.637 -2.690 1.00 0.00 N ATOM 325 NH2 ARG A 25 -8.270 4.151 -3.364 1.00 0.00 N ATOM 0 H ARG A 25 -9.022 4.289 3.236 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.757 4.086 1.826 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.727 4.759 0.708 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.973 6.138 1.762 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.130 7.342 0.743 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.637 5.928 -0.168 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.348 7.275 -0.480 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.960 7.644 -1.484 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.705 5.349 -1.723 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.364 6.423 -2.109 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.994 5.208 -3.337 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.223 3.792 -3.301 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.605 3.724 -4.010 1.00 0.00 H new ATOM 339 N SER A 26 -6.598 6.796 3.679 1.00 0.00 N ATOM 340 CA SER A 26 -5.696 7.825 4.184 1.00 0.00 C ATOM 341 C SER A 26 -4.445 7.199 4.795 1.00 0.00 C ATOM 342 O SER A 26 -3.324 7.600 4.486 1.00 0.00 O ATOM 343 CB SER A 26 -6.408 8.691 5.225 1.00 0.00 C ATOM 344 OG SER A 26 -7.334 9.570 4.611 1.00 0.00 O ATOM 0 H SER A 26 -7.515 6.783 4.125 1.00 0.00 H new ATOM 0 HA SER A 26 -5.394 8.452 3.345 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.927 8.053 5.940 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.673 9.267 5.787 1.00 0.00 H new ATOM 0 HG SER A 26 -7.777 10.111 5.298 1.00 0.00 H new ATOM 350 N ASN A 27 -4.648 6.214 5.663 1.00 0.00 N ATOM 351 CA ASN A 27 -3.538 5.532 6.319 1.00 0.00 C ATOM 352 C ASN A 27 -2.554 4.982 5.291 1.00 0.00 C ATOM 353 O ASN A 27 -1.361 4.847 5.567 1.00 0.00 O ATOM 354 CB ASN A 27 -4.059 4.396 7.201 1.00 0.00 C ATOM 355 CG ASN A 27 -4.518 4.885 8.562 1.00 0.00 C ATOM 356 OD1 ASN A 27 -5.413 5.724 8.663 1.00 0.00 O ATOM 357 ND2 ASN A 27 -3.904 4.360 9.616 1.00 0.00 N ATOM 0 H ASN A 27 -5.571 5.870 5.929 1.00 0.00 H new ATOM 0 HA ASN A 27 -3.017 6.258 6.943 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.889 3.900 6.697 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.274 3.651 7.331 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.169 4.650 10.557 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.167 3.667 9.484 1.00 0.00 H new ATOM 364 N LEU A 28 -3.061 4.667 4.104 1.00 0.00 N ATOM 365 CA LEU A 28 -2.228 4.133 3.033 1.00 0.00 C ATOM 366 C LEU A 28 -1.430 5.244 2.357 1.00 0.00 C ATOM 367 O LEU A 28 -0.260 5.063 2.020 1.00 0.00 O ATOM 368 CB LEU A 28 -3.093 3.409 1.999 1.00 0.00 C ATOM 369 CG LEU A 28 -2.402 3.039 0.687 1.00 0.00 C ATOM 370 CD1 LEU A 28 -1.355 1.961 0.920 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.424 2.579 -0.343 1.00 0.00 C ATOM 0 H LEU A 28 -4.046 4.772 3.859 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.527 3.423 3.472 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.479 2.496 2.453 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.952 4.039 1.769 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.900 3.926 0.301 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.874 1.711 -0.025 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.606 2.327 1.623 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.833 1.072 1.330 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.914 2.320 -1.271 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.955 1.705 0.036 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.136 3.382 -0.533 1.00 0.00 H new ATOM 383 N ILE A 29 -2.071 6.392 2.166 1.00 0.00 N ATOM 384 CA ILE A 29 -1.420 7.533 1.534 1.00 0.00 C ATOM 385 C ILE A 29 -0.393 8.166 2.467 1.00 0.00 C ATOM 386 O ILE A 29 0.628 8.690 2.021 1.00 0.00 O ATOM 387 CB ILE A 29 -2.444 8.603 1.112 1.00 0.00 C ATOM 388 CG1 ILE A 29 -3.577 7.966 0.305 1.00 0.00 C ATOM 389 CG2 ILE A 29 -1.763 9.699 0.306 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.845 8.790 0.289 1.00 0.00 C ATOM 0 H ILE A 29 -3.040 6.557 2.440 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.915 7.156 0.645 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.870 9.051 2.010 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.240 7.813 -0.720 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.798 6.982 0.719 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.500 10.448 0.015 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.988 10.169 0.912 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.312 9.267 -0.588 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.605 8.277 -0.301 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.206 8.922 1.309 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.640 9.765 -0.152 1.00 0.00 H new ATOM 402 N LYS A 30 -0.671 8.114 3.765 1.00 0.00 N ATOM 403 CA LYS A 30 0.229 8.680 4.764 1.00 0.00 C ATOM 404 C LYS A 30 1.404 7.745 5.029 1.00 0.00 C ATOM 405 O LYS A 30 2.460 8.175 5.496 1.00 0.00 O ATOM 406 CB LYS A 30 -0.527 8.948 6.067 1.00 0.00 C ATOM 407 CG LYS A 30 -0.535 7.766 7.020 1.00 0.00 C ATOM 408 CD LYS A 30 -1.400 8.038 8.240 1.00 0.00 C ATOM 409 CE LYS A 30 -0.684 8.933 9.241 1.00 0.00 C ATOM 410 NZ LYS A 30 -0.943 10.376 8.979 1.00 0.00 N ATOM 0 H LYS A 30 -1.513 7.686 4.150 1.00 0.00 H new ATOM 0 HA LYS A 30 0.617 9.622 4.376 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.077 9.805 6.568 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.556 9.220 5.831 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.905 6.882 6.501 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.484 7.547 7.337 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.332 8.510 7.929 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.665 7.095 8.718 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.011 8.683 10.250 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.388 8.743 9.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.038 10.884 8.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.469 10.478 8.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.503 10.775 9.759 1.00 0.00 H new ATOM 424 N HIS A 31 1.216 6.464 4.727 1.00 0.00 N ATOM 425 CA HIS A 31 2.262 5.469 4.931 1.00 0.00 C ATOM 426 C HIS A 31 3.269 5.496 3.785 1.00 0.00 C ATOM 427 O HIS A 31 4.478 5.436 4.007 1.00 0.00 O ATOM 428 CB HIS A 31 1.650 4.073 5.055 1.00 0.00 C ATOM 429 CG HIS A 31 2.576 2.974 4.634 1.00 0.00 C ATOM 430 ND1 HIS A 31 3.451 2.353 5.500 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.759 2.383 3.430 1.00 0.00 C ATOM 432 CE1 HIS A 31 4.133 1.429 4.847 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.732 1.427 3.589 1.00 0.00 N ATOM 0 H HIS A 31 0.349 6.091 4.340 1.00 0.00 H new ATOM 0 HA HIS A 31 2.785 5.712 5.856 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.350 3.908 6.090 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.745 4.027 4.449 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.237 2.619 2.515 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.890 0.785 5.270 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.087 0.815 2.855 1.00 0.00 H new ATOM 441 N GLN A 32 2.761 5.585 2.560 1.00 0.00 N ATOM 442 CA GLN A 32 3.616 5.618 1.379 1.00 0.00 C ATOM 443 C GLN A 32 4.658 6.726 1.493 1.00 0.00 C ATOM 444 O GLN A 32 5.639 6.750 0.749 1.00 0.00 O ATOM 445 CB GLN A 32 2.774 5.821 0.119 1.00 0.00 C ATOM 446 CG GLN A 32 1.991 4.585 -0.295 1.00 0.00 C ATOM 447 CD GLN A 32 0.993 4.870 -1.400 1.00 0.00 C ATOM 448 OE1 GLN A 32 0.426 5.960 -1.475 1.00 0.00 O ATOM 449 NE2 GLN A 32 0.771 3.887 -2.266 1.00 0.00 N ATOM 0 H GLN A 32 1.762 5.636 2.359 1.00 0.00 H new ATOM 0 HA GLN A 32 4.135 4.662 1.310 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.078 6.643 0.286 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.428 6.118 -0.701 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.686 3.814 -0.628 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.464 4.186 0.572 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.263 2.999 -2.167 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.109 4.020 -3.030 1.00 0.00 H new ATOM 458 N LYS A 33 4.439 7.644 2.428 1.00 0.00 N ATOM 459 CA LYS A 33 5.358 8.755 2.641 1.00 0.00 C ATOM 460 C LYS A 33 6.745 8.248 3.024 1.00 0.00 C ATOM 461 O LYS A 33 7.755 8.877 2.706 1.00 0.00 O ATOM 462 CB LYS A 33 4.823 9.685 3.733 1.00 0.00 C ATOM 463 CG LYS A 33 3.668 10.558 3.276 1.00 0.00 C ATOM 464 CD LYS A 33 3.146 11.428 4.407 1.00 0.00 C ATOM 465 CE LYS A 33 2.082 12.399 3.917 1.00 0.00 C ATOM 466 NZ LYS A 33 2.681 13.584 3.243 1.00 0.00 N ATOM 0 H LYS A 33 3.632 7.640 3.051 1.00 0.00 H new ATOM 0 HA LYS A 33 5.439 9.311 1.707 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.499 9.085 4.583 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.634 10.324 4.084 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.993 11.190 2.450 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.862 9.929 2.898 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.730 10.796 5.192 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.972 11.985 4.850 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.414 11.887 3.225 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.475 12.729 4.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.924 14.221 2.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 3.299 14.088 3.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.239 13.272 2.423 1.00 0.00 H new ATOM 480 N ILE A 34 6.786 7.109 3.707 1.00 0.00 N ATOM 481 CA ILE A 34 8.049 6.518 4.130 1.00 0.00 C ATOM 482 C ILE A 34 8.934 6.195 2.931 1.00 0.00 C ATOM 483 O ILE A 34 10.161 6.246 3.020 1.00 0.00 O ATOM 484 CB ILE A 34 7.823 5.232 4.948 1.00 0.00 C ATOM 485 CG1 ILE A 34 7.322 4.106 4.040 1.00 0.00 C ATOM 486 CG2 ILE A 34 6.835 5.489 6.076 1.00 0.00 C ATOM 487 CD1 ILE A 34 7.102 2.798 4.766 1.00 0.00 C ATOM 0 H ILE A 34 5.959 6.577 3.979 1.00 0.00 H new ATOM 0 HA ILE A 34 8.548 7.256 4.758 1.00 0.00 H new ATOM 0 HB ILE A 34 8.773 4.925 5.386 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.387 4.415 3.574 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.042 3.950 3.237 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.686 4.571 6.645 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.228 6.264 6.734 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.883 5.816 5.658 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.747 2.046 4.061 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.041 2.466 5.210 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.359 2.938 5.551 1.00 0.00 H new ATOM 499 N HIS A 35 8.304 5.865 1.809 1.00 0.00 N ATOM 500 CA HIS A 35 9.034 5.536 0.590 1.00 0.00 C ATOM 501 C HIS A 35 9.365 6.798 -0.202 1.00 0.00 C ATOM 502 O HIS A 35 10.270 6.801 -1.037 1.00 0.00 O ATOM 503 CB HIS A 35 8.218 4.576 -0.276 1.00 0.00 C ATOM 504 CG HIS A 35 7.638 3.426 0.488 1.00 0.00 C ATOM 505 ND1 HIS A 35 8.412 2.501 1.157 1.00 0.00 N ATOM 506 CD2 HIS A 35 6.352 3.055 0.689 1.00 0.00 C ATOM 507 CE1 HIS A 35 7.627 1.609 1.735 1.00 0.00 C ATOM 508 NE2 HIS A 35 6.372 1.923 1.467 1.00 0.00 N ATOM 0 H HIS A 35 7.289 5.818 1.718 1.00 0.00 H new ATOM 0 HA HIS A 35 9.968 5.051 0.875 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.409 5.129 -0.754 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.853 4.189 -1.073 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.474 3.556 0.309 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.955 0.767 2.326 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.551 1.408 1.786 1.00 0.00 H new