USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=10 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 -132:sc= 0.985 USER MOD Set 1.2: A 19 CYS SG : rot 143:sc= 0.612 USER MOD Set 1.3: A 23 TYR OH : rot 122:sc= -2.16! USER MOD Set 1.4: A 32 HIS : no HE2:sc= -2.45 K(o=-8.4,f=-11) USER MOD Set 1.5: A 38 HIS : no HD1:sc= -5.38! C(o=-8.4!,f=-14!) USER MOD Single : A 17 THR OG1 : rot -26:sc= 0.154 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0.445 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 159:sc= -0.0335 (180deg=-0.286) USER MOD Single : A 37 GLN : amide:sc= -0.0837 K(o=-0.084,f=-2.3!) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 142 N PRO A 14 0.402 13.244 0.715 1.00 0.00 N ATOM 143 CA PRO A 14 0.968 11.900 0.563 1.00 0.00 C ATOM 144 C PRO A 14 0.868 11.081 1.845 1.00 0.00 C ATOM 145 O PRO A 14 1.751 11.142 2.700 1.00 0.00 O ATOM 146 CB PRO A 14 2.433 12.171 0.213 1.00 0.00 C ATOM 147 CG PRO A 14 2.720 13.512 0.795 1.00 0.00 C ATOM 148 CD PRO A 14 1.438 14.290 0.694 1.00 0.00 C ATOM 0 HA PRO A 14 0.437 11.316 -0.189 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.088 11.408 0.634 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.590 12.166 -0.866 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.044 13.426 1.832 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.523 14.010 0.251 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.324 14.986 1.525 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.396 14.879 -0.222 1.00 0.00 H new ATOM 156 N GLU A 15 -0.211 10.314 1.970 1.00 0.00 N ATOM 157 CA GLU A 15 -0.424 9.483 3.149 1.00 0.00 C ATOM 158 C GLU A 15 -1.174 8.205 2.784 1.00 0.00 C ATOM 159 O GLU A 15 -1.597 8.023 1.642 1.00 0.00 O ATOM 160 CB GLU A 15 -1.202 10.259 4.213 1.00 0.00 C ATOM 161 CG GLU A 15 -2.692 10.351 3.931 1.00 0.00 C ATOM 162 CD GLU A 15 -3.319 11.606 4.507 1.00 0.00 C ATOM 163 OE1 GLU A 15 -3.257 11.786 5.742 1.00 0.00 O ATOM 164 OE2 GLU A 15 -3.870 12.408 3.725 1.00 0.00 O ATOM 0 H GLU A 15 -0.950 10.251 1.270 1.00 0.00 H new ATOM 0 HA GLU A 15 0.551 9.209 3.551 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.053 9.781 5.181 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.792 11.266 4.288 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.856 10.329 2.854 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.191 9.476 4.347 1.00 0.00 H new ATOM 171 N CYS A 16 -1.336 7.321 3.764 1.00 0.00 N ATOM 172 CA CYS A 16 -2.034 6.060 3.548 1.00 0.00 C ATOM 173 C CYS A 16 -3.166 5.885 4.556 1.00 0.00 C ATOM 174 O CYS A 16 -2.989 5.265 5.606 1.00 0.00 O ATOM 175 CB CYS A 16 -1.056 4.887 3.655 1.00 0.00 C ATOM 176 SG CYS A 16 -1.503 3.451 2.628 1.00 0.00 S ATOM 0 H CYS A 16 -0.993 7.456 4.715 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.463 6.078 2.546 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.062 5.230 3.369 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.997 4.571 4.697 1.00 0.00 H new ATOM 0 HG CYS A 16 -1.426 2.367 3.341 1.00 0.00 H new ATOM 181 N THR A 17 -4.331 6.437 4.230 1.00 0.00 N ATOM 182 CA THR A 17 -5.492 6.344 5.106 1.00 0.00 C ATOM 183 C THR A 17 -5.789 4.895 5.474 1.00 0.00 C ATOM 184 O THR A 17 -6.518 4.623 6.428 1.00 0.00 O ATOM 185 CB THR A 17 -6.742 6.962 4.450 1.00 0.00 C ATOM 186 OG1 THR A 17 -7.870 6.828 5.322 1.00 0.00 O ATOM 187 CG2 THR A 17 -7.041 6.291 3.118 1.00 0.00 C ATOM 0 H THR A 17 -4.495 6.953 3.366 1.00 0.00 H new ATOM 0 HA THR A 17 -5.251 6.903 6.010 1.00 0.00 H new ATOM 0 HB THR A 17 -6.546 8.019 4.270 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.739 6.055 5.911 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.927 6.744 2.673 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.192 6.420 2.447 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.218 5.227 3.278 1.00 0.00 H new ATOM 195 N LEU A 18 -5.220 3.968 4.711 1.00 0.00 N ATOM 196 CA LEU A 18 -5.423 2.544 4.958 1.00 0.00 C ATOM 197 C LEU A 18 -4.476 2.038 6.041 1.00 0.00 C ATOM 198 O LEU A 18 -4.881 1.298 6.938 1.00 0.00 O ATOM 199 CB LEU A 18 -5.213 1.748 3.668 1.00 0.00 C ATOM 200 CG LEU A 18 -5.013 0.242 3.835 1.00 0.00 C ATOM 201 CD1 LEU A 18 -6.325 -0.435 4.198 1.00 0.00 C ATOM 202 CD2 LEU A 18 -4.432 -0.362 2.564 1.00 0.00 C ATOM 0 H LEU A 18 -4.615 4.176 3.917 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.447 2.403 5.303 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.074 1.910 3.020 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.344 2.155 3.151 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.307 0.077 4.649 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -6.162 -1.507 4.313 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.700 -0.023 5.135 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -7.055 -0.262 3.407 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.296 -1.435 2.700 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.114 -0.185 1.732 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.469 0.101 2.348 1.00 0.00 H new ATOM 214 N CYS A 19 -3.214 2.445 5.953 1.00 0.00 N ATOM 215 CA CYS A 19 -2.209 2.035 6.926 1.00 0.00 C ATOM 216 C CYS A 19 -1.879 3.178 7.882 1.00 0.00 C ATOM 217 O CYS A 19 -0.932 3.095 8.663 1.00 0.00 O ATOM 218 CB CYS A 19 -0.938 1.569 6.213 1.00 0.00 C ATOM 219 SG CYS A 19 -1.247 0.562 4.727 1.00 0.00 S ATOM 0 H CYS A 19 -2.863 3.059 5.218 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.617 1.207 7.505 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.351 2.443 5.931 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.333 0.991 6.912 1.00 0.00 H new ATOM 0 HG CYS A 19 -0.370 0.856 3.813 1.00 0.00 H new ATOM 224 N GLY A 20 -2.668 4.246 7.813 1.00 0.00 N ATOM 225 CA GLY A 20 -2.444 5.391 8.677 1.00 0.00 C ATOM 226 C GLY A 20 -0.996 5.837 8.684 1.00 0.00 C ATOM 227 O GLY A 20 -0.502 6.353 9.687 1.00 0.00 O ATOM 0 H GLY A 20 -3.458 4.339 7.175 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.074 6.218 8.350 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.749 5.141 9.693 1.00 0.00 H new ATOM 231 N VAL A 21 -0.311 5.637 7.562 1.00 0.00 N ATOM 232 CA VAL A 21 1.090 6.022 7.443 1.00 0.00 C ATOM 233 C VAL A 21 1.254 7.218 6.512 1.00 0.00 C ATOM 234 O VAL A 21 1.234 7.075 5.289 1.00 0.00 O ATOM 235 CB VAL A 21 1.950 4.856 6.919 1.00 0.00 C ATOM 236 CG1 VAL A 21 3.392 5.300 6.729 1.00 0.00 C ATOM 237 CG2 VAL A 21 1.869 3.668 7.865 1.00 0.00 C ATOM 0 H VAL A 21 -0.704 5.211 6.723 1.00 0.00 H new ATOM 0 HA VAL A 21 1.430 6.294 8.442 1.00 0.00 H new ATOM 0 HB VAL A 21 1.560 4.546 5.949 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.984 4.463 6.358 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.429 6.118 6.009 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.797 5.637 7.683 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.482 2.853 7.480 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.233 3.962 8.850 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.834 3.336 7.945 1.00 0.00 H new ATOM 247 N LYS A 22 1.417 8.399 7.099 1.00 0.00 N ATOM 248 CA LYS A 22 1.587 9.622 6.323 1.00 0.00 C ATOM 249 C LYS A 22 3.012 9.736 5.792 1.00 0.00 C ATOM 250 O LYS A 22 3.938 10.065 6.534 1.00 0.00 O ATOM 251 CB LYS A 22 1.252 10.845 7.181 1.00 0.00 C ATOM 252 CG LYS A 22 1.102 12.127 6.380 1.00 0.00 C ATOM 253 CD LYS A 22 1.096 13.350 7.281 1.00 0.00 C ATOM 254 CE LYS A 22 -0.191 13.444 8.085 1.00 0.00 C ATOM 255 NZ LYS A 22 -0.086 14.440 9.187 1.00 0.00 N ATOM 0 H LYS A 22 1.435 8.535 8.110 1.00 0.00 H new ATOM 0 HA LYS A 22 0.904 9.582 5.474 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.326 10.655 7.724 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.036 10.982 7.926 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.919 12.207 5.663 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.176 12.092 5.806 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.948 13.307 7.960 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.215 14.249 6.676 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.013 13.719 7.424 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -0.431 12.466 8.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -0.984 14.474 9.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.681 14.164 9.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.118 15.379 8.788 1.00 0.00 H new ATOM 269 N TYR A 23 3.181 9.464 4.502 1.00 0.00 N ATOM 270 CA TYR A 23 4.494 9.536 3.872 1.00 0.00 C ATOM 271 C TYR A 23 5.151 10.887 4.133 1.00 0.00 C ATOM 272 O TYR A 23 4.470 11.893 4.334 1.00 0.00 O ATOM 273 CB TYR A 23 4.373 9.297 2.366 1.00 0.00 C ATOM 274 CG TYR A 23 3.303 8.295 1.995 1.00 0.00 C ATOM 275 CD1 TYR A 23 3.183 7.092 2.680 1.00 0.00 C ATOM 276 CD2 TYR A 23 2.412 8.551 0.960 1.00 0.00 C ATOM 277 CE1 TYR A 23 2.207 6.173 2.345 1.00 0.00 C ATOM 278 CE2 TYR A 23 1.432 7.639 0.619 1.00 0.00 C ATOM 279 CZ TYR A 23 1.334 6.452 1.314 1.00 0.00 C ATOM 280 OH TYR A 23 0.360 5.540 0.976 1.00 0.00 O ATOM 0 H TYR A 23 2.426 9.192 3.873 1.00 0.00 H new ATOM 0 HA TYR A 23 5.121 8.758 4.308 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.158 10.245 1.873 1.00 0.00 H new ATOM 0 HB3 TYR A 23 5.333 8.949 1.984 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.864 6.871 3.488 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.487 9.479 0.413 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.128 5.242 2.887 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.747 7.854 -0.187 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.522 5.958 1.059 1.00 0.00 H new ATOM 290 N SER A 24 6.480 10.903 4.127 1.00 0.00 N ATOM 291 CA SER A 24 7.231 12.130 4.367 1.00 0.00 C ATOM 292 C SER A 24 7.357 12.948 3.085 1.00 0.00 C ATOM 293 O SER A 24 7.376 12.398 1.984 1.00 0.00 O ATOM 294 CB SER A 24 8.622 11.803 4.915 1.00 0.00 C ATOM 295 OG SER A 24 9.473 11.319 3.891 1.00 0.00 O ATOM 0 H SER A 24 7.059 10.080 3.959 1.00 0.00 H new ATOM 0 HA SER A 24 6.688 12.721 5.104 1.00 0.00 H new ATOM 0 HB2 SER A 24 9.059 12.695 5.363 1.00 0.00 H new ATOM 0 HB3 SER A 24 8.539 11.057 5.706 1.00 0.00 H new ATOM 0 HG SER A 24 10.356 11.119 4.267 1.00 0.00 H new ATOM 301 N ALA A 25 7.443 14.265 3.238 1.00 0.00 N ATOM 302 CA ALA A 25 7.570 15.160 2.094 1.00 0.00 C ATOM 303 C ALA A 25 8.410 14.526 0.991 1.00 0.00 C ATOM 304 O ALA A 25 8.194 14.785 -0.193 1.00 0.00 O ATOM 305 CB ALA A 25 8.177 16.487 2.527 1.00 0.00 C ATOM 0 H ALA A 25 7.427 14.736 4.143 1.00 0.00 H new ATOM 0 HA ALA A 25 6.572 15.343 1.694 1.00 0.00 H new ATOM 0 HB1 ALA A 25 8.266 17.146 1.663 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.536 16.954 3.274 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.165 16.313 2.954 1.00 0.00 H new ATOM 311 N ARG A 26 9.369 13.695 1.387 1.00 0.00 N ATOM 312 CA ARG A 26 10.242 13.026 0.432 1.00 0.00 C ATOM 313 C ARG A 26 9.621 11.718 -0.050 1.00 0.00 C ATOM 314 O ARG A 26 9.454 11.502 -1.251 1.00 0.00 O ATOM 315 CB ARG A 26 11.609 12.752 1.063 1.00 0.00 C ATOM 316 CG ARG A 26 12.547 11.961 0.165 1.00 0.00 C ATOM 317 CD ARG A 26 13.869 11.671 0.859 1.00 0.00 C ATOM 318 NE ARG A 26 14.679 12.876 1.016 1.00 0.00 N ATOM 319 CZ ARG A 26 15.394 13.415 0.035 1.00 0.00 C ATOM 320 NH1 ARG A 26 15.397 12.859 -1.169 1.00 0.00 N ATOM 321 NH2 ARG A 26 16.106 14.513 0.256 1.00 0.00 N ATOM 0 H ARG A 26 9.560 13.470 2.363 1.00 0.00 H new ATOM 0 HA ARG A 26 10.371 13.685 -0.427 1.00 0.00 H new ATOM 0 HB2 ARG A 26 12.079 13.702 1.318 1.00 0.00 H new ATOM 0 HB3 ARG A 26 11.466 12.206 1.996 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.072 11.023 -0.123 1.00 0.00 H new ATOM 0 HG3 ARG A 26 12.731 12.520 -0.753 1.00 0.00 H new ATOM 0 HD2 ARG A 26 13.676 11.233 1.838 1.00 0.00 H new ATOM 0 HD3 ARG A 26 14.426 10.932 0.284 1.00 0.00 H new ATOM 0 HE ARG A 26 14.697 13.329 1.930 1.00 0.00 H new ATOM 0 HH11 ARG A 26 14.850 12.016 -1.343 1.00 0.00 H new ATOM 0 HH12 ARG A 26 15.947 13.274 -1.921 1.00 0.00 H new ATOM 0 HH21 ARG A 26 16.105 14.944 1.180 1.00 0.00 H new ATOM 0 HH22 ARG A 26 16.655 14.926 -0.498 1.00 0.00 H new ATOM 335 N LEU A 27 9.282 10.848 0.895 1.00 0.00 N ATOM 336 CA LEU A 27 8.679 9.560 0.568 1.00 0.00 C ATOM 337 C LEU A 27 7.601 9.719 -0.499 1.00 0.00 C ATOM 338 O LEU A 27 7.170 10.832 -0.800 1.00 0.00 O ATOM 339 CB LEU A 27 8.081 8.921 1.822 1.00 0.00 C ATOM 340 CG LEU A 27 7.573 7.487 1.668 1.00 0.00 C ATOM 341 CD1 LEU A 27 8.687 6.576 1.177 1.00 0.00 C ATOM 342 CD2 LEU A 27 7.007 6.977 2.986 1.00 0.00 C ATOM 0 H LEU A 27 9.414 11.011 1.893 1.00 0.00 H new ATOM 0 HA LEU A 27 9.461 8.910 0.175 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.836 8.935 2.608 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.254 9.543 2.163 1.00 0.00 H new ATOM 0 HG LEU A 27 6.774 7.483 0.926 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.307 5.560 1.073 1.00 0.00 H new ATOM 0 HD12 LEU A 27 9.047 6.929 0.211 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.507 6.585 1.895 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.650 5.955 2.858 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.786 6.996 3.748 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.179 7.614 3.297 1.00 0.00 H new ATOM 354 N SER A 28 7.167 8.597 -1.067 1.00 0.00 N ATOM 355 CA SER A 28 6.140 8.612 -2.101 1.00 0.00 C ATOM 356 C SER A 28 5.216 7.405 -1.967 1.00 0.00 C ATOM 357 O SER A 28 5.622 6.351 -1.477 1.00 0.00 O ATOM 358 CB SER A 28 6.784 8.624 -3.489 1.00 0.00 C ATOM 359 OG SER A 28 7.647 9.737 -3.641 1.00 0.00 O ATOM 0 H SER A 28 7.511 7.667 -0.828 1.00 0.00 H new ATOM 0 HA SER A 28 5.546 9.518 -1.976 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.345 7.702 -3.641 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.008 8.655 -4.253 1.00 0.00 H new ATOM 0 HG SER A 28 8.047 9.721 -4.535 1.00 0.00 H new ATOM 365 N ILE A 29 3.973 7.568 -2.405 1.00 0.00 N ATOM 366 CA ILE A 29 2.991 6.492 -2.335 1.00 0.00 C ATOM 367 C ILE A 29 3.620 5.150 -2.693 1.00 0.00 C ATOM 368 O ILE A 29 3.420 4.154 -1.998 1.00 0.00 O ATOM 369 CB ILE A 29 1.800 6.755 -3.275 1.00 0.00 C ATOM 370 CG1 ILE A 29 0.804 5.596 -3.209 1.00 0.00 C ATOM 371 CG2 ILE A 29 2.287 6.961 -4.702 1.00 0.00 C ATOM 372 CD1 ILE A 29 -0.063 5.615 -1.969 1.00 0.00 C ATOM 0 H ILE A 29 3.621 8.434 -2.812 1.00 0.00 H new ATOM 0 HA ILE A 29 2.631 6.459 -1.307 1.00 0.00 H new ATOM 0 HB ILE A 29 1.293 7.664 -2.950 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.164 5.627 -4.091 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.352 4.654 -3.245 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.434 7.146 -5.355 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.962 7.816 -4.736 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.815 6.069 -5.039 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.745 4.765 -1.989 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.568 5.553 -1.083 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.638 6.541 -1.941 1.00 0.00 H new ATOM 384 N ARG A 30 4.383 5.132 -3.781 1.00 0.00 N ATOM 385 CA ARG A 30 5.043 3.912 -4.231 1.00 0.00 C ATOM 386 C ARG A 30 5.970 3.365 -3.150 1.00 0.00 C ATOM 387 O ARG A 30 5.700 2.320 -2.558 1.00 0.00 O ATOM 388 CB ARG A 30 5.837 4.179 -5.512 1.00 0.00 C ATOM 389 CG ARG A 30 5.003 4.072 -6.778 1.00 0.00 C ATOM 390 CD ARG A 30 5.877 3.852 -8.003 1.00 0.00 C ATOM 391 NE ARG A 30 5.128 4.013 -9.246 1.00 0.00 N ATOM 392 CZ ARG A 30 5.699 4.108 -10.442 1.00 0.00 C ATOM 393 NH1 ARG A 30 7.019 4.059 -10.555 1.00 0.00 N ATOM 394 NH2 ARG A 30 4.949 4.253 -11.527 1.00 0.00 N ATOM 0 H ARG A 30 4.559 5.948 -4.367 1.00 0.00 H new ATOM 0 HA ARG A 30 4.274 3.167 -4.437 1.00 0.00 H new ATOM 0 HB2 ARG A 30 6.274 5.176 -5.458 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.664 3.472 -5.571 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.296 3.248 -6.681 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.416 4.982 -6.907 1.00 0.00 H new ATOM 0 HD2 ARG A 30 6.708 4.557 -7.987 1.00 0.00 H new ATOM 0 HD3 ARG A 30 6.307 2.851 -7.966 1.00 0.00 H new ATOM 0 HE ARG A 30 4.110 4.055 -9.193 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.598 3.948 -9.723 1.00 0.00 H new ATOM 0 HH12 ARG A 30 7.455 4.132 -11.474 1.00 0.00 H new ATOM 0 HH21 ARG A 30 3.933 4.292 -11.443 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.388 4.326 -12.445 1.00 0.00 H new ATOM 408 N ASP A 31 7.063 4.077 -2.899 1.00 0.00 N ATOM 409 CA ASP A 31 8.030 3.664 -1.889 1.00 0.00 C ATOM 410 C ASP A 31 7.332 2.988 -0.712 1.00 0.00 C ATOM 411 O ASP A 31 7.856 2.040 -0.127 1.00 0.00 O ATOM 412 CB ASP A 31 8.833 4.869 -1.397 1.00 0.00 C ATOM 413 CG ASP A 31 9.622 5.531 -2.509 1.00 0.00 C ATOM 414 OD1 ASP A 31 9.903 4.856 -3.522 1.00 0.00 O ATOM 415 OD2 ASP A 31 9.959 6.725 -2.368 1.00 0.00 O ATOM 0 H ASP A 31 7.302 4.943 -3.381 1.00 0.00 H new ATOM 0 HA ASP A 31 8.711 2.946 -2.346 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.154 5.598 -0.953 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.517 4.550 -0.610 1.00 0.00 H new ATOM 420 N HIS A 32 6.146 3.483 -0.371 1.00 0.00 N ATOM 421 CA HIS A 32 5.376 2.927 0.736 1.00 0.00 C ATOM 422 C HIS A 32 4.855 1.536 0.391 1.00 0.00 C ATOM 423 O HIS A 32 5.302 0.537 0.956 1.00 0.00 O ATOM 424 CB HIS A 32 4.208 3.850 1.087 1.00 0.00 C ATOM 425 CG HIS A 32 3.278 3.276 2.111 1.00 0.00 C ATOM 426 ND1 HIS A 32 3.650 3.037 3.417 1.00 0.00 N ATOM 427 CD2 HIS A 32 1.983 2.894 2.015 1.00 0.00 C ATOM 428 CE1 HIS A 32 2.626 2.532 4.079 1.00 0.00 C ATOM 429 NE2 HIS A 32 1.601 2.435 3.251 1.00 0.00 N ATOM 0 H HIS A 32 5.698 4.267 -0.845 1.00 0.00 H new ATOM 0 HA HIS A 32 6.036 2.844 1.600 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.602 4.797 1.456 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.645 4.071 0.180 1.00 0.00 H new ATOM 0 HD1 HIS A 32 4.573 3.222 3.810 1.00 0.00 H new ATOM 0 HD2 HIS A 32 1.365 2.942 1.130 1.00 0.00 H new ATOM 0 HE1 HIS A 32 2.626 2.247 5.121 1.00 0.00 H new ATOM 437 N ILE A 33 3.908 1.478 -0.539 1.00 0.00 N ATOM 438 CA ILE A 33 3.326 0.209 -0.959 1.00 0.00 C ATOM 439 C ILE A 33 4.410 -0.790 -1.350 1.00 0.00 C ATOM 440 O ILE A 33 4.166 -1.995 -1.413 1.00 0.00 O ATOM 441 CB ILE A 33 2.364 0.396 -2.147 1.00 0.00 C ATOM 442 CG1 ILE A 33 3.149 0.706 -3.423 1.00 0.00 C ATOM 443 CG2 ILE A 33 1.365 1.505 -1.850 1.00 0.00 C ATOM 444 CD1 ILE A 33 2.272 0.888 -4.642 1.00 0.00 C ATOM 0 H ILE A 33 3.527 2.295 -1.016 1.00 0.00 H new ATOM 0 HA ILE A 33 2.767 -0.179 -0.107 1.00 0.00 H new ATOM 0 HB ILE A 33 1.813 -0.532 -2.299 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.735 1.612 -3.268 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.855 -0.103 -3.611 1.00 0.00 H new ATOM 0 HG21 ILE A 33 0.692 1.625 -2.699 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.787 1.246 -0.963 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.899 2.439 -1.675 1.00 0.00 H new ATOM 0 HD11 ILE A 33 2.895 1.105 -5.509 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.705 -0.025 -4.822 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.583 1.716 -4.474 1.00 0.00 H new ATOM 456 N PHE A 34 5.610 -0.281 -1.610 1.00 0.00 N ATOM 457 CA PHE A 34 6.733 -1.128 -1.994 1.00 0.00 C ATOM 458 C PHE A 34 7.487 -1.622 -0.763 1.00 0.00 C ATOM 459 O PHE A 34 8.676 -1.935 -0.835 1.00 0.00 O ATOM 460 CB PHE A 34 7.685 -0.362 -2.916 1.00 0.00 C ATOM 461 CG PHE A 34 7.350 -0.503 -4.374 1.00 0.00 C ATOM 462 CD1 PHE A 34 7.803 -1.593 -5.100 1.00 0.00 C ATOM 463 CD2 PHE A 34 6.582 0.454 -5.017 1.00 0.00 C ATOM 464 CE1 PHE A 34 7.497 -1.725 -6.441 1.00 0.00 C ATOM 465 CE2 PHE A 34 6.273 0.327 -6.359 1.00 0.00 C ATOM 466 CZ PHE A 34 6.730 -0.764 -7.071 1.00 0.00 C ATOM 0 H PHE A 34 5.829 0.714 -1.562 1.00 0.00 H new ATOM 0 HA PHE A 34 6.338 -1.992 -2.528 1.00 0.00 H new ATOM 0 HB2 PHE A 34 7.667 0.694 -2.648 1.00 0.00 H new ATOM 0 HB3 PHE A 34 8.703 -0.716 -2.749 1.00 0.00 H new ATOM 0 HD1 PHE A 34 8.402 -2.348 -4.612 1.00 0.00 H new ATOM 0 HD2 PHE A 34 6.221 1.309 -4.464 1.00 0.00 H new ATOM 0 HE1 PHE A 34 7.857 -2.579 -6.996 1.00 0.00 H new ATOM 0 HE2 PHE A 34 5.675 1.081 -6.850 1.00 0.00 H new ATOM 0 HZ PHE A 34 6.488 -0.866 -8.119 1.00 0.00 H new ATOM 476 N SER A 35 6.788 -1.689 0.365 1.00 0.00 N ATOM 477 CA SER A 35 7.391 -2.141 1.613 1.00 0.00 C ATOM 478 C SER A 35 6.431 -3.040 2.386 1.00 0.00 C ATOM 479 O SER A 35 5.264 -2.701 2.579 1.00 0.00 O ATOM 480 CB SER A 35 7.790 -0.941 2.475 1.00 0.00 C ATOM 481 OG SER A 35 9.106 -0.511 2.172 1.00 0.00 O ATOM 0 H SER A 35 5.803 -1.436 0.440 1.00 0.00 H new ATOM 0 HA SER A 35 8.284 -2.717 1.369 1.00 0.00 H new ATOM 0 HB2 SER A 35 7.090 -0.122 2.311 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.725 -1.209 3.530 1.00 0.00 H new ATOM 0 HG SER A 35 9.337 0.258 2.735 1.00 0.00 H new ATOM 487 N LYS A 36 6.933 -4.189 2.826 1.00 0.00 N ATOM 488 CA LYS A 36 6.123 -5.139 3.580 1.00 0.00 C ATOM 489 C LYS A 36 5.141 -4.412 4.493 1.00 0.00 C ATOM 490 O LYS A 36 3.980 -4.805 4.609 1.00 0.00 O ATOM 491 CB LYS A 36 7.020 -6.061 4.409 1.00 0.00 C ATOM 492 CG LYS A 36 6.383 -7.402 4.729 1.00 0.00 C ATOM 493 CD LYS A 36 5.422 -7.297 5.902 1.00 0.00 C ATOM 494 CE LYS A 36 5.225 -8.643 6.583 1.00 0.00 C ATOM 495 NZ LYS A 36 6.449 -9.082 7.308 1.00 0.00 N ATOM 0 H LYS A 36 7.897 -4.485 2.673 1.00 0.00 H new ATOM 0 HA LYS A 36 5.555 -5.739 2.869 1.00 0.00 H new ATOM 0 HB2 LYS A 36 7.951 -6.230 3.868 1.00 0.00 H new ATOM 0 HB3 LYS A 36 7.279 -5.560 5.341 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.850 -7.771 3.853 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.161 -8.130 4.959 1.00 0.00 H new ATOM 0 HD2 LYS A 36 5.805 -6.575 6.624 1.00 0.00 H new ATOM 0 HD3 LYS A 36 4.460 -6.920 5.553 1.00 0.00 H new ATOM 0 HE2 LYS A 36 4.392 -8.577 7.283 1.00 0.00 H new ATOM 0 HE3 LYS A 36 4.956 -9.391 5.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 6.192 -9.785 8.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 7.118 -9.506 6.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 6.893 -8.262 7.767 1.00 0.00 H new ATOM 509 N GLN A 37 5.614 -3.351 5.138 1.00 0.00 N ATOM 510 CA GLN A 37 4.776 -2.569 6.040 1.00 0.00 C ATOM 511 C GLN A 37 3.376 -2.386 5.461 1.00 0.00 C ATOM 512 O GLN A 37 2.378 -2.692 6.115 1.00 0.00 O ATOM 513 CB GLN A 37 5.412 -1.205 6.308 1.00 0.00 C ATOM 514 CG GLN A 37 4.813 -0.477 7.501 1.00 0.00 C ATOM 515 CD GLN A 37 5.344 -0.992 8.825 1.00 0.00 C ATOM 516 OE1 GLN A 37 5.870 -2.102 8.906 1.00 0.00 O ATOM 517 NE2 GLN A 37 5.208 -0.186 9.871 1.00 0.00 N ATOM 0 H GLN A 37 6.573 -3.013 5.053 1.00 0.00 H new ATOM 0 HA GLN A 37 4.692 -3.113 6.981 1.00 0.00 H new ATOM 0 HB2 GLN A 37 6.481 -1.338 6.474 1.00 0.00 H new ATOM 0 HB3 GLN A 37 5.302 -0.582 5.420 1.00 0.00 H new ATOM 0 HG2 GLN A 37 5.028 0.588 7.417 1.00 0.00 H new ATOM 0 HG3 GLN A 37 3.729 -0.586 7.481 1.00 0.00 H new ATOM 0 HE21 GLN A 37 4.765 0.726 9.758 1.00 0.00 H new ATOM 0 HE22 GLN A 37 5.546 -0.479 10.788 1.00 0.00 H new ATOM 526 N HIS A 38 3.311 -1.884 4.232 1.00 0.00 N ATOM 527 CA HIS A 38 2.033 -1.660 3.565 1.00 0.00 C ATOM 528 C HIS A 38 1.355 -2.986 3.231 1.00 0.00 C ATOM 529 O HIS A 38 0.226 -3.239 3.651 1.00 0.00 O ATOM 530 CB HIS A 38 2.236 -0.842 2.290 1.00 0.00 C ATOM 531 CG HIS A 38 1.004 -0.734 1.445 1.00 0.00 C ATOM 532 ND1 HIS A 38 0.182 0.373 1.451 1.00 0.00 N ATOM 533 CD2 HIS A 38 0.457 -1.603 0.563 1.00 0.00 C ATOM 534 CE1 HIS A 38 -0.818 0.180 0.610 1.00 0.00 C ATOM 535 NE2 HIS A 38 -0.675 -1.011 0.058 1.00 0.00 N ATOM 0 H HIS A 38 4.127 -1.625 3.678 1.00 0.00 H new ATOM 0 HA HIS A 38 1.388 -1.104 4.245 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.570 0.160 2.560 1.00 0.00 H new ATOM 0 HB3 HIS A 38 3.033 -1.296 1.700 1.00 0.00 H new ATOM 0 HD2 HIS A 38 0.839 -2.579 0.305 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -1.617 0.878 0.408 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -1.303 -1.424 -0.631 1.00 0.00 H new ATOM 543 N ILE A 39 2.051 -3.826 2.473 1.00 0.00 N ATOM 544 CA ILE A 39 1.516 -5.125 2.083 1.00 0.00 C ATOM 545 C ILE A 39 0.714 -5.752 3.218 1.00 0.00 C ATOM 546 O ILE A 39 -0.458 -6.089 3.052 1.00 0.00 O ATOM 547 CB ILE A 39 2.638 -6.093 1.665 1.00 0.00 C ATOM 548 CG1 ILE A 39 3.198 -5.699 0.297 1.00 0.00 C ATOM 549 CG2 ILE A 39 2.120 -7.524 1.639 1.00 0.00 C ATOM 550 CD1 ILE A 39 4.355 -4.728 0.375 1.00 0.00 C ATOM 0 H ILE A 39 2.987 -3.631 2.117 1.00 0.00 H new ATOM 0 HA ILE A 39 0.860 -4.953 1.230 1.00 0.00 H new ATOM 0 HB ILE A 39 3.443 -6.031 2.398 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.523 -6.598 -0.226 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.401 -5.255 -0.299 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.924 -8.197 1.342 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.764 -7.800 2.632 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.300 -7.601 0.925 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.701 -4.493 -0.631 1.00 0.00 H new ATOM 0 HD12 ILE A 39 4.029 -3.813 0.870 1.00 0.00 H new ATOM 0 HD13 ILE A 39 5.169 -5.177 0.943 1.00 0.00 H new ATOM 562 N SER A 40 1.354 -5.904 4.373 1.00 0.00 N ATOM 563 CA SER A 40 0.702 -6.493 5.537 1.00 0.00 C ATOM 564 C SER A 40 -0.732 -5.990 5.668 1.00 0.00 C ATOM 565 O SER A 40 -1.682 -6.774 5.657 1.00 0.00 O ATOM 566 CB SER A 40 1.488 -6.166 6.808 1.00 0.00 C ATOM 567 OG SER A 40 0.772 -6.562 7.966 1.00 0.00 O ATOM 0 H SER A 40 2.324 -5.627 4.528 1.00 0.00 H new ATOM 0 HA SER A 40 0.678 -7.574 5.402 1.00 0.00 H new ATOM 0 HB2 SER A 40 2.453 -6.672 6.783 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.690 -5.096 6.849 1.00 0.00 H new ATOM 0 HG SER A 40 1.296 -6.344 8.765 1.00 0.00 H new ATOM 573 N LYS A 41 -0.882 -4.676 5.792 1.00 0.00 N ATOM 574 CA LYS A 41 -2.200 -4.065 5.925 1.00 0.00 C ATOM 575 C LYS A 41 -3.129 -4.527 4.807 1.00 0.00 C ATOM 576 O LYS A 41 -4.304 -4.810 5.040 1.00 0.00 O ATOM 577 CB LYS A 41 -2.081 -2.539 5.905 1.00 0.00 C ATOM 578 CG LYS A 41 -3.215 -1.832 6.626 1.00 0.00 C ATOM 579 CD LYS A 41 -3.056 -1.917 8.135 1.00 0.00 C ATOM 580 CE LYS A 41 -4.167 -1.168 8.856 1.00 0.00 C ATOM 581 NZ LYS A 41 -4.001 -1.219 10.335 1.00 0.00 N ATOM 0 H LYS A 41 -0.107 -4.013 5.803 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.624 -4.379 6.879 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -1.135 -2.251 6.363 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.051 -2.199 4.870 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.245 -0.786 6.321 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -4.166 -2.277 6.334 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.060 -2.962 8.444 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.090 -1.503 8.424 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -4.177 -0.129 8.527 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -5.131 -1.598 8.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -4.777 -0.697 10.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -4.017 -2.209 10.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.093 -0.786 10.598 1.00 0.00 H new ATOM 595 N VAL A 42 -2.594 -4.602 3.592 1.00 0.00 N ATOM 596 CA VAL A 42 -3.375 -5.033 2.438 1.00 0.00 C ATOM 597 C VAL A 42 -3.866 -6.466 2.611 1.00 0.00 C ATOM 598 O VAL A 42 -5.028 -6.771 2.341 1.00 0.00 O ATOM 599 CB VAL A 42 -2.555 -4.936 1.138 1.00 0.00 C ATOM 600 CG1 VAL A 42 -3.394 -5.366 -0.056 1.00 0.00 C ATOM 601 CG2 VAL A 42 -2.025 -3.523 0.946 1.00 0.00 C ATOM 0 H VAL A 42 -1.623 -4.370 3.381 1.00 0.00 H new ATOM 0 HA VAL A 42 -4.233 -4.364 2.368 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.703 -5.611 1.216 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.798 -5.291 -0.965 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.719 -6.397 0.080 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.267 -4.718 -0.140 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.448 -3.473 0.023 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.861 -2.825 0.890 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.386 -3.257 1.788 1.00 0.00 H new