USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 238 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 16 CYS SG : rot -134:sc= 1.06 USER MOD Set 1.2: A 19 CYS SG : rot 143:sc= -0.295 USER MOD Set 1.3: A 23 TYR OH : rot 130:sc= -2.32! USER MOD Set 1.4: A 32 HIS : no HE2:sc= -2.91 X(o=-10,f=-11) USER MOD Set 1.5: A 38 HIS : no HD1:sc= -5.98! C(o=-10!,f=-14!) USER MOD Single : A 17 THR OG1 : rot -22:sc= 0.557 USER MOD Single : A 22 LYS NZ :NH3+ 146:sc= -0.0935 (180deg=-1.25!) USER MOD Single : A 24 SER OG : rot 180:sc= -0.0325 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 98:sc= 0.326 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.113 X(o=-0.11,f=-0.32) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 160:sc= -0.0731 (180deg=-0.54) USER MOD ----------------------------------------------------------------- ATOM 142 N PRO A 14 0.178 13.297 0.614 1.00 0.00 N ATOM 143 CA PRO A 14 0.675 11.926 0.459 1.00 0.00 C ATOM 144 C PRO A 14 0.612 11.136 1.762 1.00 0.00 C ATOM 145 O PRO A 14 1.532 11.193 2.577 1.00 0.00 O ATOM 146 CB PRO A 14 2.129 12.123 0.023 1.00 0.00 C ATOM 147 CG PRO A 14 2.508 13.460 0.559 1.00 0.00 C ATOM 148 CD PRO A 14 1.257 14.294 0.513 1.00 0.00 C ATOM 0 HA PRO A 14 0.077 11.353 -0.250 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.772 11.339 0.424 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.225 12.090 -1.062 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.886 13.379 1.578 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.300 13.910 -0.040 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.221 15.010 1.334 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.190 14.867 -0.412 1.00 0.00 H new ATOM 156 N GLU A 15 -0.479 10.401 1.951 1.00 0.00 N ATOM 157 CA GLU A 15 -0.661 9.600 3.156 1.00 0.00 C ATOM 158 C GLU A 15 -1.417 8.312 2.844 1.00 0.00 C ATOM 159 O GLU A 15 -2.014 8.172 1.777 1.00 0.00 O ATOM 160 CB GLU A 15 -1.415 10.402 4.219 1.00 0.00 C ATOM 161 CG GLU A 15 -2.925 10.358 4.058 1.00 0.00 C ATOM 162 CD GLU A 15 -3.613 11.563 4.669 1.00 0.00 C ATOM 163 OE1 GLU A 15 -3.495 12.667 4.098 1.00 0.00 O ATOM 164 OE2 GLU A 15 -4.269 11.402 5.719 1.00 0.00 O ATOM 0 H GLU A 15 -1.250 10.343 1.286 1.00 0.00 H new ATOM 0 HA GLU A 15 0.325 9.338 3.540 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.152 10.019 5.205 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.084 11.440 4.181 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.172 10.302 2.998 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.310 9.450 4.523 1.00 0.00 H new ATOM 171 N CYS A 16 -1.385 7.372 3.784 1.00 0.00 N ATOM 172 CA CYS A 16 -2.065 6.094 3.611 1.00 0.00 C ATOM 173 C CYS A 16 -3.160 5.915 4.659 1.00 0.00 C ATOM 174 O CYS A 16 -2.892 5.512 5.791 1.00 0.00 O ATOM 175 CB CYS A 16 -1.062 4.943 3.703 1.00 0.00 C ATOM 176 SG CYS A 16 -1.523 3.476 2.727 1.00 0.00 S ATOM 0 H CYS A 16 -0.895 7.472 4.673 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.527 6.086 2.624 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.087 5.297 3.368 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.954 4.652 4.748 1.00 0.00 H new ATOM 0 HG CYS A 16 -1.363 2.407 3.449 1.00 0.00 H new ATOM 181 N THR A 17 -4.396 6.217 4.273 1.00 0.00 N ATOM 182 CA THR A 17 -5.531 6.090 5.177 1.00 0.00 C ATOM 183 C THR A 17 -5.842 4.626 5.468 1.00 0.00 C ATOM 184 O THR A 17 -6.675 4.315 6.320 1.00 0.00 O ATOM 185 CB THR A 17 -6.789 6.765 4.598 1.00 0.00 C ATOM 186 OG1 THR A 17 -7.896 6.583 5.488 1.00 0.00 O ATOM 187 CG2 THR A 17 -7.130 6.191 3.231 1.00 0.00 C ATOM 0 H THR A 17 -4.636 6.551 3.340 1.00 0.00 H new ATOM 0 HA THR A 17 -5.253 6.591 6.105 1.00 0.00 H new ATOM 0 HB THR A 17 -6.585 7.830 4.486 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.732 5.804 6.060 1.00 0.00 H new ATOM 0 HG21 THR A 17 -8.022 6.683 2.842 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.297 6.357 2.548 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.316 5.121 3.322 1.00 0.00 H new ATOM 195 N LEU A 18 -5.167 3.730 4.756 1.00 0.00 N ATOM 196 CA LEU A 18 -5.371 2.297 4.938 1.00 0.00 C ATOM 197 C LEU A 18 -4.418 1.741 5.991 1.00 0.00 C ATOM 198 O LEU A 18 -4.810 0.935 6.835 1.00 0.00 O ATOM 199 CB LEU A 18 -5.170 1.561 3.612 1.00 0.00 C ATOM 200 CG LEU A 18 -4.986 0.046 3.707 1.00 0.00 C ATOM 201 CD1 LEU A 18 -6.277 -0.622 4.152 1.00 0.00 C ATOM 202 CD2 LEU A 18 -4.523 -0.519 2.372 1.00 0.00 C ATOM 0 H LEU A 18 -4.474 3.971 4.047 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.394 2.141 5.282 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.030 1.763 2.973 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.297 1.983 3.114 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.219 -0.162 4.453 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -6.126 -1.700 4.214 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.566 -0.239 5.131 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -7.065 -0.407 3.431 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.397 -1.598 2.458 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.267 -0.300 1.606 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.572 -0.064 2.094 1.00 0.00 H new ATOM 214 N CYS A 19 -3.164 2.178 5.936 1.00 0.00 N ATOM 215 CA CYS A 19 -2.154 1.726 6.885 1.00 0.00 C ATOM 216 C CYS A 19 -1.862 2.806 7.924 1.00 0.00 C ATOM 217 O CYS A 19 -0.943 2.673 8.731 1.00 0.00 O ATOM 218 CB CYS A 19 -0.867 1.348 6.151 1.00 0.00 C ATOM 219 SG CYS A 19 -1.139 0.460 4.584 1.00 0.00 S ATOM 0 H CYS A 19 -2.823 2.845 5.244 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.542 0.847 7.399 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.297 2.255 5.948 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.256 0.728 6.807 1.00 0.00 H new ATOM 0 HG CYS A 19 -0.257 0.844 3.709 1.00 0.00 H new ATOM 224 N GLY A 20 -2.651 3.876 7.896 1.00 0.00 N ATOM 225 CA GLY A 20 -2.462 4.963 8.838 1.00 0.00 C ATOM 226 C GLY A 20 -1.066 5.550 8.772 1.00 0.00 C ATOM 227 O GLY A 20 -0.624 6.226 9.702 1.00 0.00 O ATOM 0 H GLY A 20 -3.418 4.009 7.237 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.192 5.746 8.636 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.654 4.602 9.848 1.00 0.00 H new ATOM 231 N VAL A 21 -0.368 5.293 7.671 1.00 0.00 N ATOM 232 CA VAL A 21 0.986 5.801 7.487 1.00 0.00 C ATOM 233 C VAL A 21 0.999 7.006 6.553 1.00 0.00 C ATOM 234 O VAL A 21 0.733 6.882 5.357 1.00 0.00 O ATOM 235 CB VAL A 21 1.920 4.715 6.919 1.00 0.00 C ATOM 236 CG1 VAL A 21 3.334 5.254 6.767 1.00 0.00 C ATOM 237 CG2 VAL A 21 1.904 3.481 7.808 1.00 0.00 C ATOM 0 H VAL A 21 -0.718 4.735 6.892 1.00 0.00 H new ATOM 0 HA VAL A 21 1.347 6.103 8.470 1.00 0.00 H new ATOM 0 HB VAL A 21 1.558 4.428 5.932 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.980 4.473 6.365 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.328 6.106 6.087 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.710 5.570 7.740 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.569 2.724 7.392 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.241 3.749 8.809 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.890 3.084 7.861 1.00 0.00 H new ATOM 247 N LYS A 22 1.311 8.173 7.107 1.00 0.00 N ATOM 248 CA LYS A 22 1.361 9.402 6.324 1.00 0.00 C ATOM 249 C LYS A 22 2.764 9.642 5.777 1.00 0.00 C ATOM 250 O LYS A 22 3.677 10.003 6.520 1.00 0.00 O ATOM 251 CB LYS A 22 0.925 10.593 7.180 1.00 0.00 C ATOM 252 CG LYS A 22 0.983 11.922 6.447 1.00 0.00 C ATOM 253 CD LYS A 22 0.433 13.054 7.299 1.00 0.00 C ATOM 254 CE LYS A 22 -1.075 13.183 7.148 1.00 0.00 C ATOM 255 NZ LYS A 22 -1.806 12.320 8.116 1.00 0.00 N ATOM 0 H LYS A 22 1.533 8.293 8.095 1.00 0.00 H new ATOM 0 HA LYS A 22 0.676 9.296 5.483 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.093 10.425 7.530 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.561 10.647 8.064 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.014 12.141 6.171 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.413 11.853 5.521 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.681 12.877 8.345 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.910 13.991 7.013 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.367 14.223 7.296 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.362 12.913 6.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.686 12.792 8.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.033 11.410 7.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.210 12.154 8.952 1.00 0.00 H new ATOM 269 N TYR A 23 2.929 9.441 4.475 1.00 0.00 N ATOM 270 CA TYR A 23 4.222 9.635 3.829 1.00 0.00 C ATOM 271 C TYR A 23 4.776 11.025 4.125 1.00 0.00 C ATOM 272 O TYR A 23 4.023 11.962 4.389 1.00 0.00 O ATOM 273 CB TYR A 23 4.095 9.435 2.317 1.00 0.00 C ATOM 274 CG TYR A 23 3.145 8.325 1.930 1.00 0.00 C ATOM 275 CD1 TYR A 23 3.134 7.121 2.625 1.00 0.00 C ATOM 276 CD2 TYR A 23 2.261 8.478 0.870 1.00 0.00 C ATOM 277 CE1 TYR A 23 2.268 6.103 2.274 1.00 0.00 C ATOM 278 CE2 TYR A 23 1.391 7.466 0.514 1.00 0.00 C ATOM 279 CZ TYR A 23 1.398 6.280 1.219 1.00 0.00 C ATOM 280 OH TYR A 23 0.534 5.269 0.866 1.00 0.00 O ATOM 0 H TYR A 23 2.184 9.144 3.845 1.00 0.00 H new ATOM 0 HA TYR A 23 4.915 8.895 4.230 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.756 10.366 1.863 1.00 0.00 H new ATOM 0 HB3 TYR A 23 5.080 9.219 1.904 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.813 6.979 3.453 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.254 9.404 0.314 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.273 5.173 2.823 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.709 7.602 -0.312 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.375 5.627 0.791 1.00 0.00 H new ATOM 290 N SER A 24 6.099 11.150 4.080 1.00 0.00 N ATOM 291 CA SER A 24 6.756 12.424 4.346 1.00 0.00 C ATOM 292 C SER A 24 6.892 13.243 3.066 1.00 0.00 C ATOM 293 O SER A 24 6.701 12.729 1.964 1.00 0.00 O ATOM 294 CB SER A 24 8.135 12.190 4.965 1.00 0.00 C ATOM 295 OG SER A 24 8.685 13.400 5.457 1.00 0.00 O ATOM 0 H SER A 24 6.737 10.384 3.862 1.00 0.00 H new ATOM 0 HA SER A 24 6.140 12.983 5.050 1.00 0.00 H new ATOM 0 HB2 SER A 24 8.055 11.467 5.777 1.00 0.00 H new ATOM 0 HB3 SER A 24 8.804 11.760 4.219 1.00 0.00 H new ATOM 0 HG SER A 24 9.566 13.223 5.849 1.00 0.00 H new ATOM 301 N ALA A 25 7.224 14.520 3.222 1.00 0.00 N ATOM 302 CA ALA A 25 7.388 15.411 2.080 1.00 0.00 C ATOM 303 C ALA A 25 8.293 14.788 1.023 1.00 0.00 C ATOM 304 O ALA A 25 8.298 15.213 -0.133 1.00 0.00 O ATOM 305 CB ALA A 25 7.947 16.752 2.532 1.00 0.00 C ATOM 0 H ALA A 25 7.385 14.961 4.128 1.00 0.00 H new ATOM 0 HA ALA A 25 6.407 15.571 1.632 1.00 0.00 H new ATOM 0 HB1 ALA A 25 8.064 17.407 1.669 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.261 17.210 3.245 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.916 16.601 3.007 1.00 0.00 H new ATOM 311 N ARG A 26 9.058 13.779 1.426 1.00 0.00 N ATOM 312 CA ARG A 26 9.969 13.098 0.513 1.00 0.00 C ATOM 313 C ARG A 26 9.372 11.779 0.032 1.00 0.00 C ATOM 314 O ARG A 26 9.123 11.596 -1.160 1.00 0.00 O ATOM 315 CB ARG A 26 11.313 12.843 1.197 1.00 0.00 C ATOM 316 CG ARG A 26 12.401 12.374 0.245 1.00 0.00 C ATOM 317 CD ARG A 26 13.414 11.486 0.951 1.00 0.00 C ATOM 318 NE ARG A 26 12.796 10.287 1.510 1.00 0.00 N ATOM 319 CZ ARG A 26 13.476 9.197 1.845 1.00 0.00 C ATOM 320 NH1 ARG A 26 14.791 9.155 1.678 1.00 0.00 N ATOM 321 NH2 ARG A 26 12.842 8.145 2.348 1.00 0.00 N ATOM 0 H ARG A 26 9.065 13.415 2.379 1.00 0.00 H new ATOM 0 HA ARG A 26 10.126 13.742 -0.352 1.00 0.00 H new ATOM 0 HB2 ARG A 26 11.641 13.759 1.687 1.00 0.00 H new ATOM 0 HB3 ARG A 26 11.178 12.095 1.978 1.00 0.00 H new ATOM 0 HG2 ARG A 26 11.950 11.827 -0.583 1.00 0.00 H new ATOM 0 HG3 ARG A 26 12.909 13.238 -0.183 1.00 0.00 H new ATOM 0 HD2 ARG A 26 14.195 11.197 0.248 1.00 0.00 H new ATOM 0 HD3 ARG A 26 13.897 12.050 1.749 1.00 0.00 H new ATOM 0 HE ARG A 26 11.786 10.287 1.651 1.00 0.00 H new ATOM 0 HH11 ARG A 26 15.282 9.961 1.292 1.00 0.00 H new ATOM 0 HH12 ARG A 26 15.311 8.317 1.936 1.00 0.00 H new ATOM 0 HH21 ARG A 26 11.831 8.173 2.478 1.00 0.00 H new ATOM 0 HH22 ARG A 26 13.366 7.308 2.605 1.00 0.00 H new ATOM 335 N LEU A 27 9.145 10.863 0.967 1.00 0.00 N ATOM 336 CA LEU A 27 8.577 9.560 0.640 1.00 0.00 C ATOM 337 C LEU A 27 7.447 9.698 -0.375 1.00 0.00 C ATOM 338 O LEU A 27 6.933 10.793 -0.602 1.00 0.00 O ATOM 339 CB LEU A 27 8.061 8.874 1.906 1.00 0.00 C ATOM 340 CG LEU A 27 7.533 7.449 1.729 1.00 0.00 C ATOM 341 CD1 LEU A 27 8.626 6.538 1.194 1.00 0.00 C ATOM 342 CD2 LEU A 27 6.988 6.916 3.046 1.00 0.00 C ATOM 0 H LEU A 27 9.346 10.999 1.958 1.00 0.00 H new ATOM 0 HA LEU A 27 9.364 8.948 0.199 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.868 8.853 2.639 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.264 9.486 2.328 1.00 0.00 H new ATOM 0 HG LEU A 27 6.719 7.470 1.004 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.232 5.529 1.074 1.00 0.00 H new ATOM 0 HD12 LEU A 27 8.970 6.910 0.229 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.461 6.521 1.895 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.617 5.901 2.902 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.782 6.909 3.792 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.174 7.555 3.388 1.00 0.00 H new ATOM 354 N SER A 28 7.062 8.578 -0.980 1.00 0.00 N ATOM 355 CA SER A 28 5.993 8.574 -1.972 1.00 0.00 C ATOM 356 C SER A 28 5.101 7.348 -1.804 1.00 0.00 C ATOM 357 O SER A 28 5.467 6.389 -1.124 1.00 0.00 O ATOM 358 CB SER A 28 6.579 8.603 -3.385 1.00 0.00 C ATOM 359 OG SER A 28 7.512 9.660 -3.529 1.00 0.00 O ATOM 0 H SER A 28 7.474 7.663 -0.800 1.00 0.00 H new ATOM 0 HA SER A 28 5.386 9.467 -1.820 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.066 7.652 -3.599 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.776 8.721 -4.113 1.00 0.00 H new ATOM 0 HG SER A 28 7.873 9.656 -4.440 1.00 0.00 H new ATOM 365 N ILE A 29 3.929 7.387 -2.428 1.00 0.00 N ATOM 366 CA ILE A 29 2.984 6.280 -2.349 1.00 0.00 C ATOM 367 C ILE A 29 3.641 4.967 -2.762 1.00 0.00 C ATOM 368 O ILE A 29 3.332 3.908 -2.216 1.00 0.00 O ATOM 369 CB ILE A 29 1.751 6.527 -3.239 1.00 0.00 C ATOM 370 CG1 ILE A 29 0.845 5.294 -3.246 1.00 0.00 C ATOM 371 CG2 ILE A 29 2.182 6.882 -4.654 1.00 0.00 C ATOM 372 CD1 ILE A 29 0.141 5.055 -1.929 1.00 0.00 C ATOM 0 H ILE A 29 3.611 8.174 -2.994 1.00 0.00 H new ATOM 0 HA ILE A 29 2.663 6.212 -1.310 1.00 0.00 H new ATOM 0 HB ILE A 29 1.188 7.366 -2.830 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.099 5.406 -4.033 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.441 4.416 -3.495 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.300 7.054 -5.271 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.791 7.786 -4.633 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.764 6.062 -5.074 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.484 4.165 -2.007 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.881 4.911 -1.142 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.482 5.916 -1.688 1.00 0.00 H new ATOM 384 N ARG A 30 4.549 5.045 -3.730 1.00 0.00 N ATOM 385 CA ARG A 30 5.250 3.862 -4.216 1.00 0.00 C ATOM 386 C ARG A 30 6.177 3.300 -3.142 1.00 0.00 C ATOM 387 O ARG A 30 5.945 2.211 -2.617 1.00 0.00 O ATOM 388 CB ARG A 30 6.055 4.201 -5.472 1.00 0.00 C ATOM 389 CG ARG A 30 5.217 4.239 -6.740 1.00 0.00 C ATOM 390 CD ARG A 30 4.656 5.629 -6.996 1.00 0.00 C ATOM 391 NE ARG A 30 4.289 5.822 -8.396 1.00 0.00 N ATOM 392 CZ ARG A 30 4.184 7.016 -8.970 1.00 0.00 C ATOM 393 NH1 ARG A 30 4.416 8.116 -8.268 1.00 0.00 N ATOM 394 NH2 ARG A 30 3.845 7.110 -10.250 1.00 0.00 N ATOM 0 H ARG A 30 4.816 5.914 -4.193 1.00 0.00 H new ATOM 0 HA ARG A 30 4.506 3.105 -4.462 1.00 0.00 H new ATOM 0 HB2 ARG A 30 6.536 5.170 -5.335 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.850 3.465 -5.594 1.00 0.00 H new ATOM 0 HG2 ARG A 30 5.826 3.929 -7.589 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.398 3.524 -6.658 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.780 5.788 -6.367 1.00 0.00 H new ATOM 0 HD3 ARG A 30 5.395 6.377 -6.709 1.00 0.00 H new ATOM 0 HE ARG A 30 4.103 4.996 -8.964 1.00 0.00 H new ATOM 0 HH11 ARG A 30 4.676 8.048 -7.284 1.00 0.00 H new ATOM 0 HH12 ARG A 30 4.335 9.031 -8.712 1.00 0.00 H new ATOM 0 HH21 ARG A 30 3.665 6.266 -10.793 1.00 0.00 H new ATOM 0 HH22 ARG A 30 3.764 8.027 -10.690 1.00 0.00 H new ATOM 408 N ASP A 31 7.226 4.049 -2.821 1.00 0.00 N ATOM 409 CA ASP A 31 8.187 3.626 -1.810 1.00 0.00 C ATOM 410 C ASP A 31 7.482 2.941 -0.643 1.00 0.00 C ATOM 411 O ASP A 31 8.046 2.058 0.005 1.00 0.00 O ATOM 412 CB ASP A 31 8.989 4.826 -1.304 1.00 0.00 C ATOM 413 CG ASP A 31 9.925 5.383 -2.359 1.00 0.00 C ATOM 414 OD1 ASP A 31 10.852 4.656 -2.773 1.00 0.00 O ATOM 415 OD2 ASP A 31 9.730 6.545 -2.771 1.00 0.00 O ATOM 0 H ASP A 31 7.432 4.953 -3.247 1.00 0.00 H new ATOM 0 HA ASP A 31 8.869 2.911 -2.269 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.302 5.609 -0.982 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.568 4.530 -0.429 1.00 0.00 H new ATOM 420 N HIS A 32 6.247 3.355 -0.379 1.00 0.00 N ATOM 421 CA HIS A 32 5.465 2.782 0.711 1.00 0.00 C ATOM 422 C HIS A 32 4.902 1.420 0.317 1.00 0.00 C ATOM 423 O HIS A 32 5.330 0.388 0.834 1.00 0.00 O ATOM 424 CB HIS A 32 4.326 3.725 1.100 1.00 0.00 C ATOM 425 CG HIS A 32 3.446 3.186 2.186 1.00 0.00 C ATOM 426 ND1 HIS A 32 3.893 2.950 3.469 1.00 0.00 N ATOM 427 CD2 HIS A 32 2.139 2.837 2.174 1.00 0.00 C ATOM 428 CE1 HIS A 32 2.898 2.478 4.199 1.00 0.00 C ATOM 429 NE2 HIS A 32 1.822 2.400 3.437 1.00 0.00 N ATOM 0 H HIS A 32 5.766 4.085 -0.905 1.00 0.00 H new ATOM 0 HA HIS A 32 6.125 2.649 1.568 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.748 4.676 1.424 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.718 3.930 0.219 1.00 0.00 H new ATOM 0 HD1 HIS A 32 4.843 3.114 3.802 1.00 0.00 H new ATOM 0 HD2 HIS A 32 1.469 2.892 1.328 1.00 0.00 H new ATOM 0 HE1 HIS A 32 2.955 2.203 5.242 1.00 0.00 H new ATOM 437 N ILE A 33 3.939 1.426 -0.599 1.00 0.00 N ATOM 438 CA ILE A 33 3.318 0.191 -1.061 1.00 0.00 C ATOM 439 C ILE A 33 4.370 -0.830 -1.480 1.00 0.00 C ATOM 440 O ILE A 33 4.091 -2.026 -1.565 1.00 0.00 O ATOM 441 CB ILE A 33 2.367 0.448 -2.245 1.00 0.00 C ATOM 442 CG1 ILE A 33 3.167 0.776 -3.507 1.00 0.00 C ATOM 443 CG2 ILE A 33 1.402 1.576 -1.915 1.00 0.00 C ATOM 444 CD1 ILE A 33 2.302 1.031 -4.722 1.00 0.00 C ATOM 0 H ILE A 33 3.572 2.272 -1.035 1.00 0.00 H new ATOM 0 HA ILE A 33 2.744 -0.206 -0.224 1.00 0.00 H new ATOM 0 HB ILE A 33 1.787 -0.457 -2.429 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.783 1.655 -3.319 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.846 -0.049 -3.721 1.00 0.00 H new ATOM 0 HG21 ILE A 33 0.737 1.745 -2.762 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.813 1.306 -1.039 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.964 2.487 -1.707 1.00 0.00 H new ATOM 0 HD11 ILE A 33 2.936 1.257 -5.579 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.705 0.145 -4.936 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.641 1.875 -4.527 1.00 0.00 H new ATOM 456 N PHE A 34 5.582 -0.351 -1.739 1.00 0.00 N ATOM 457 CA PHE A 34 6.677 -1.222 -2.149 1.00 0.00 C ATOM 458 C PHE A 34 7.464 -1.712 -0.937 1.00 0.00 C ATOM 459 O PHE A 34 8.641 -2.057 -1.046 1.00 0.00 O ATOM 460 CB PHE A 34 7.610 -0.485 -3.113 1.00 0.00 C ATOM 461 CG PHE A 34 7.164 -0.549 -4.545 1.00 0.00 C ATOM 462 CD1 PHE A 34 7.286 -1.724 -5.271 1.00 0.00 C ATOM 463 CD2 PHE A 34 6.621 0.564 -5.167 1.00 0.00 C ATOM 464 CE1 PHE A 34 6.877 -1.785 -6.589 1.00 0.00 C ATOM 465 CE2 PHE A 34 6.210 0.508 -6.485 1.00 0.00 C ATOM 466 CZ PHE A 34 6.337 -0.669 -7.197 1.00 0.00 C ATOM 0 H PHE A 34 5.831 0.636 -1.672 1.00 0.00 H new ATOM 0 HA PHE A 34 6.250 -2.086 -2.657 1.00 0.00 H new ATOM 0 HB2 PHE A 34 7.682 0.559 -2.809 1.00 0.00 H new ATOM 0 HB3 PHE A 34 8.611 -0.909 -3.033 1.00 0.00 H new ATOM 0 HD1 PHE A 34 7.705 -2.601 -4.801 1.00 0.00 H new ATOM 0 HD2 PHE A 34 6.518 1.486 -4.615 1.00 0.00 H new ATOM 0 HE1 PHE A 34 6.980 -2.706 -7.144 1.00 0.00 H new ATOM 0 HE2 PHE A 34 5.790 1.383 -6.958 1.00 0.00 H new ATOM 0 HZ PHE A 34 6.015 -0.716 -8.227 1.00 0.00 H new ATOM 476 N SER A 35 6.806 -1.740 0.217 1.00 0.00 N ATOM 477 CA SER A 35 7.444 -2.183 1.451 1.00 0.00 C ATOM 478 C SER A 35 6.497 -3.056 2.269 1.00 0.00 C ATOM 479 O SER A 35 5.346 -2.689 2.509 1.00 0.00 O ATOM 480 CB SER A 35 7.891 -0.978 2.281 1.00 0.00 C ATOM 481 OG SER A 35 8.996 -0.326 1.679 1.00 0.00 O ATOM 0 H SER A 35 5.831 -1.461 0.323 1.00 0.00 H new ATOM 0 HA SER A 35 8.319 -2.776 1.186 1.00 0.00 H new ATOM 0 HB2 SER A 35 7.063 -0.277 2.385 1.00 0.00 H new ATOM 0 HB3 SER A 35 8.160 -1.304 3.286 1.00 0.00 H new ATOM 0 HG SER A 35 8.679 0.442 1.159 1.00 0.00 H new ATOM 487 N LYS A 36 6.989 -4.214 2.695 1.00 0.00 N ATOM 488 CA LYS A 36 6.190 -5.141 3.488 1.00 0.00 C ATOM 489 C LYS A 36 5.223 -4.386 4.395 1.00 0.00 C ATOM 490 O LYS A 36 4.057 -4.759 4.519 1.00 0.00 O ATOM 491 CB LYS A 36 7.098 -6.040 4.329 1.00 0.00 C ATOM 492 CG LYS A 36 6.445 -7.347 4.743 1.00 0.00 C ATOM 493 CD LYS A 36 7.369 -8.180 5.615 1.00 0.00 C ATOM 494 CE LYS A 36 7.014 -9.658 5.552 1.00 0.00 C ATOM 495 NZ LYS A 36 7.647 -10.331 4.384 1.00 0.00 N ATOM 0 H LYS A 36 7.939 -4.534 2.504 1.00 0.00 H new ATOM 0 HA LYS A 36 5.611 -5.760 2.803 1.00 0.00 H new ATOM 0 HB2 LYS A 36 8.003 -6.259 3.763 1.00 0.00 H new ATOM 0 HB3 LYS A 36 7.405 -5.498 5.223 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.522 -7.138 5.285 1.00 0.00 H new ATOM 0 HG3 LYS A 36 6.171 -7.916 3.854 1.00 0.00 H new ATOM 0 HD2 LYS A 36 8.401 -8.039 5.292 1.00 0.00 H new ATOM 0 HD3 LYS A 36 7.307 -7.834 6.647 1.00 0.00 H new ATOM 0 HE2 LYS A 36 7.335 -10.148 6.471 1.00 0.00 H new ATOM 0 HE3 LYS A 36 5.931 -9.769 5.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 7.381 -11.336 4.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 7.322 -9.880 3.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 8.681 -10.247 4.454 1.00 0.00 H new ATOM 509 N GLN A 37 5.716 -3.325 5.026 1.00 0.00 N ATOM 510 CA GLN A 37 4.895 -2.519 5.921 1.00 0.00 C ATOM 511 C GLN A 37 3.487 -2.346 5.359 1.00 0.00 C ATOM 512 O GLN A 37 2.500 -2.682 6.015 1.00 0.00 O ATOM 513 CB GLN A 37 5.539 -1.150 6.145 1.00 0.00 C ATOM 514 CG GLN A 37 4.872 -0.336 7.241 1.00 0.00 C ATOM 515 CD GLN A 37 4.989 -0.987 8.605 1.00 0.00 C ATOM 516 OE1 GLN A 37 4.146 -1.795 8.995 1.00 0.00 O ATOM 517 NE2 GLN A 37 6.038 -0.637 9.340 1.00 0.00 N ATOM 0 H GLN A 37 6.680 -3.004 4.934 1.00 0.00 H new ATOM 0 HA GLN A 37 4.825 -3.040 6.876 1.00 0.00 H new ATOM 0 HB2 GLN A 37 6.591 -1.289 6.396 1.00 0.00 H new ATOM 0 HB3 GLN A 37 5.506 -0.585 5.213 1.00 0.00 H new ATOM 0 HG2 GLN A 37 5.322 0.656 7.276 1.00 0.00 H new ATOM 0 HG3 GLN A 37 3.818 -0.200 6.997 1.00 0.00 H new ATOM 0 HE21 GLN A 37 6.713 0.037 8.978 1.00 0.00 H new ATOM 0 HE22 GLN A 37 6.169 -1.042 10.267 1.00 0.00 H new ATOM 526 N HIS A 38 3.402 -1.818 4.142 1.00 0.00 N ATOM 527 CA HIS A 38 2.114 -1.600 3.492 1.00 0.00 C ATOM 528 C HIS A 38 1.443 -2.929 3.157 1.00 0.00 C ATOM 529 O HIS A 38 0.323 -3.196 3.594 1.00 0.00 O ATOM 530 CB HIS A 38 2.295 -0.772 2.220 1.00 0.00 C ATOM 531 CG HIS A 38 1.046 -0.648 1.403 1.00 0.00 C ATOM 532 ND1 HIS A 38 0.242 0.472 1.422 1.00 0.00 N ATOM 533 CD2 HIS A 38 0.465 -1.512 0.538 1.00 0.00 C ATOM 534 CE1 HIS A 38 -0.781 0.291 0.605 1.00 0.00 C ATOM 535 NE2 HIS A 38 -0.668 -0.905 0.056 1.00 0.00 N ATOM 0 H HIS A 38 4.209 -1.533 3.586 1.00 0.00 H new ATOM 0 HA HIS A 38 1.473 -1.054 4.184 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.642 0.225 2.492 1.00 0.00 H new ATOM 0 HB3 HIS A 38 3.075 -1.226 1.609 1.00 0.00 H new ATOM 0 HD2 HIS A 38 0.826 -2.496 0.276 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -1.574 1.000 0.418 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -1.317 -1.312 -0.617 1.00 0.00 H new ATOM 543 N ILE A 39 2.134 -3.756 2.380 1.00 0.00 N ATOM 544 CA ILE A 39 1.604 -5.055 1.987 1.00 0.00 C ATOM 545 C ILE A 39 0.827 -5.701 3.130 1.00 0.00 C ATOM 546 O ILE A 39 -0.271 -6.220 2.933 1.00 0.00 O ATOM 547 CB ILE A 39 2.727 -6.010 1.542 1.00 0.00 C ATOM 548 CG1 ILE A 39 3.344 -5.528 0.227 1.00 0.00 C ATOM 549 CG2 ILE A 39 2.191 -7.426 1.394 1.00 0.00 C ATOM 550 CD1 ILE A 39 4.513 -4.586 0.418 1.00 0.00 C ATOM 0 H ILE A 39 3.062 -3.549 2.010 1.00 0.00 H new ATOM 0 HA ILE A 39 0.932 -4.880 1.147 1.00 0.00 H new ATOM 0 HB ILE A 39 3.504 -6.015 2.306 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.675 -6.393 -0.348 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.577 -5.027 -0.363 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.997 -8.089 1.079 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.794 -7.767 2.350 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.398 -7.438 0.647 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.900 -4.285 -0.555 1.00 0.00 H new ATOM 0 HD12 ILE A 39 4.183 -3.703 0.966 1.00 0.00 H new ATOM 0 HD13 ILE A 39 5.298 -5.090 0.981 1.00 0.00 H new ATOM 562 N SER A 40 1.405 -5.663 4.327 1.00 0.00 N ATOM 563 CA SER A 40 0.768 -6.245 5.502 1.00 0.00 C ATOM 564 C SER A 40 -0.684 -5.792 5.613 1.00 0.00 C ATOM 565 O SER A 40 -1.603 -6.612 5.636 1.00 0.00 O ATOM 566 CB SER A 40 1.534 -5.857 6.768 1.00 0.00 C ATOM 567 OG SER A 40 1.075 -6.594 7.888 1.00 0.00 O ATOM 0 H SER A 40 2.313 -5.235 4.508 1.00 0.00 H new ATOM 0 HA SER A 40 0.784 -7.330 5.394 1.00 0.00 H new ATOM 0 HB2 SER A 40 2.599 -6.037 6.622 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.414 -4.790 6.957 1.00 0.00 H new ATOM 0 HG SER A 40 1.582 -6.329 8.684 1.00 0.00 H new ATOM 573 N LYS A 41 -0.885 -4.481 5.682 1.00 0.00 N ATOM 574 CA LYS A 41 -2.225 -3.916 5.790 1.00 0.00 C ATOM 575 C LYS A 41 -3.113 -4.399 4.648 1.00 0.00 C ATOM 576 O LYS A 41 -4.297 -4.673 4.842 1.00 0.00 O ATOM 577 CB LYS A 41 -2.158 -2.387 5.787 1.00 0.00 C ATOM 578 CG LYS A 41 -3.303 -1.726 6.534 1.00 0.00 C ATOM 579 CD LYS A 41 -3.146 -1.874 8.038 1.00 0.00 C ATOM 580 CE LYS A 41 -4.410 -1.455 8.774 1.00 0.00 C ATOM 581 NZ LYS A 41 -5.587 -2.268 8.362 1.00 0.00 N ATOM 0 H LYS A 41 -0.136 -3.789 5.665 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.659 -4.253 6.731 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -1.215 -2.072 6.233 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.156 -2.034 4.756 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.346 -0.668 6.274 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -4.248 -2.170 6.220 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -2.909 -2.910 8.280 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.307 -1.267 8.379 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -4.256 -1.558 9.848 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -4.611 -0.401 8.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -6.326 -2.203 9.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -5.959 -1.908 7.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -5.300 -3.261 8.247 1.00 0.00 H new ATOM 595 N VAL A 42 -2.532 -4.502 3.456 1.00 0.00 N ATOM 596 CA VAL A 42 -3.270 -4.954 2.283 1.00 0.00 C ATOM 597 C VAL A 42 -3.828 -6.358 2.492 1.00 0.00 C ATOM 598 O VAL A 42 -4.902 -6.691 1.992 1.00 0.00 O ATOM 599 CB VAL A 42 -2.382 -4.948 1.025 1.00 0.00 C ATOM 600 CG1 VAL A 42 -3.186 -5.365 -0.198 1.00 0.00 C ATOM 601 CG2 VAL A 42 -1.758 -3.576 0.820 1.00 0.00 C ATOM 0 H VAL A 42 -1.553 -4.278 3.278 1.00 0.00 H new ATOM 0 HA VAL A 42 -4.095 -4.256 2.139 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.578 -5.670 1.166 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.542 -5.355 -1.077 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.581 -6.370 -0.049 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.012 -4.669 -0.345 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.134 -3.590 -0.073 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.546 -2.832 0.701 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.147 -3.321 1.686 1.00 0.00 H new