USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 99 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 Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.0912 X(o=-0.091,f=-0.29) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 166 N ILE A 10 0.882 -3.370 3.160 1.00 0.00 N ATOM 167 CA ILE A 10 1.726 -3.332 1.932 1.00 0.00 C ATOM 168 C ILE A 10 1.899 -1.893 1.447 1.00 0.00 C ATOM 169 O ILE A 10 2.751 -1.596 0.634 1.00 0.00 O ATOM 170 CB ILE A 10 0.964 -4.159 0.899 1.00 0.00 C ATOM 171 CG1 ILE A 10 0.496 -5.468 1.541 1.00 0.00 C ATOM 172 CG2 ILE A 10 1.886 -4.466 -0.281 1.00 0.00 C ATOM 173 CD1 ILE A 10 0.067 -6.454 0.450 1.00 0.00 C ATOM 0 HA ILE A 10 2.727 -3.726 2.111 1.00 0.00 H new ATOM 0 HB ILE A 10 0.097 -3.600 0.547 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.299 -5.899 2.138 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.336 -5.275 2.218 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.346 -5.056 -1.021 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.219 -3.533 -0.735 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.751 -5.028 0.070 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.265 -7.384 0.911 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.750 -6.023 -0.129 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.911 -6.657 -0.209 1.00 0.00 H new ATOM 185 N GLY A 11 1.096 -1.000 1.944 1.00 0.00 N ATOM 186 CA GLY A 11 1.206 0.425 1.518 1.00 0.00 C ATOM 187 C GLY A 11 2.591 0.954 1.863 1.00 0.00 C ATOM 188 O GLY A 11 3.282 1.524 1.042 1.00 0.00 O ATOM 0 H GLY A 11 0.365 -1.192 2.629 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.030 0.509 0.446 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.443 1.024 2.015 1.00 0.00 H new ATOM 192 N LYS A 12 2.993 0.764 3.076 1.00 0.00 N ATOM 193 CA LYS A 12 4.334 1.243 3.513 1.00 0.00 C ATOM 194 C LYS A 12 5.404 0.201 3.186 1.00 0.00 C ATOM 195 O LYS A 12 6.570 0.516 3.052 1.00 0.00 O ATOM 196 CB LYS A 12 4.213 1.427 5.024 1.00 0.00 C ATOM 197 CG LYS A 12 4.498 2.884 5.386 1.00 0.00 C ATOM 198 CD LYS A 12 5.938 3.013 5.883 1.00 0.00 C ATOM 199 CE LYS A 12 5.963 3.843 7.168 1.00 0.00 C ATOM 200 NZ LYS A 12 5.983 5.259 6.706 1.00 0.00 N ATOM 0 H LYS A 12 2.449 0.292 3.798 1.00 0.00 H new ATOM 0 HA LYS A 12 4.626 2.165 3.009 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.213 1.148 5.356 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.914 0.770 5.538 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.343 3.523 4.517 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.804 3.221 6.156 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.360 2.025 6.068 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.556 3.486 5.120 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.088 3.641 7.786 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.841 3.611 7.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.001 5.893 7.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.830 5.423 6.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.132 5.451 6.140 1.00 0.00 H new ATOM 214 N PHE A 13 5.019 -1.039 3.059 1.00 0.00 N ATOM 215 CA PHE A 13 6.016 -2.096 2.743 1.00 0.00 C ATOM 216 C PHE A 13 6.568 -1.882 1.344 1.00 0.00 C ATOM 217 O PHE A 13 7.762 -1.815 1.130 1.00 0.00 O ATOM 218 CB PHE A 13 5.234 -3.406 2.822 1.00 0.00 C ATOM 219 CG PHE A 13 6.169 -4.532 3.190 1.00 0.00 C ATOM 220 CD1 PHE A 13 7.475 -4.548 2.688 1.00 0.00 C ATOM 221 CD2 PHE A 13 5.732 -5.556 4.038 1.00 0.00 C ATOM 222 CE1 PHE A 13 8.345 -5.589 3.032 1.00 0.00 C ATOM 223 CE2 PHE A 13 6.602 -6.597 4.384 1.00 0.00 C ATOM 224 CZ PHE A 13 7.908 -6.614 3.880 1.00 0.00 C ATOM 0 H PHE A 13 4.058 -1.364 3.161 1.00 0.00 H new ATOM 0 HA PHE A 13 6.866 -2.090 3.425 1.00 0.00 H new ATOM 0 HB2 PHE A 13 4.439 -3.323 3.563 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.756 -3.615 1.865 1.00 0.00 H new ATOM 0 HD1 PHE A 13 7.812 -3.757 2.035 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.724 -5.543 4.425 1.00 0.00 H new ATOM 0 HE1 PHE A 13 9.353 -5.602 2.644 1.00 0.00 H new ATOM 0 HE2 PHE A 13 6.266 -7.387 5.040 1.00 0.00 H new ATOM 0 HZ PHE A 13 8.579 -7.418 4.145 1.00 0.00 H new ATOM 234 N LEU A 14 5.700 -1.763 0.395 1.00 0.00 N ATOM 235 CA LEU A 14 6.153 -1.537 -1.003 1.00 0.00 C ATOM 236 C LEU A 14 6.883 -0.203 -1.086 1.00 0.00 C ATOM 237 O LEU A 14 7.677 0.039 -1.976 1.00 0.00 O ATOM 238 CB LEU A 14 4.875 -1.509 -1.841 1.00 0.00 C ATOM 239 CG LEU A 14 4.445 -2.940 -2.158 1.00 0.00 C ATOM 240 CD1 LEU A 14 3.067 -2.925 -2.820 1.00 0.00 C ATOM 241 CD2 LEU A 14 5.462 -3.575 -3.108 1.00 0.00 C ATOM 0 H LEU A 14 4.689 -1.812 0.521 1.00 0.00 H new ATOM 0 HA LEU A 14 6.840 -2.308 -1.353 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.083 -0.991 -1.300 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.045 -0.955 -2.765 1.00 0.00 H new ATOM 0 HG LEU A 14 4.396 -3.519 -1.236 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.761 -3.946 -3.046 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.343 -2.470 -2.143 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.113 -2.347 -3.743 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.158 -4.597 -3.336 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.509 -2.996 -4.030 1.00 0.00 H new ATOM 0 HD23 LEU A 14 6.444 -3.586 -2.635 1.00 0.00 H new ATOM 253 N HIS A 15 6.624 0.661 -0.151 1.00 0.00 N ATOM 254 CA HIS A 15 7.294 1.981 -0.148 1.00 0.00 C ATOM 255 C HIS A 15 8.650 1.862 0.529 1.00 0.00 C ATOM 256 O HIS A 15 9.641 2.397 0.073 1.00 0.00 O ATOM 257 CB HIS A 15 6.359 2.878 0.654 1.00 0.00 C ATOM 258 CG HIS A 15 6.351 4.259 0.059 1.00 0.00 C ATOM 259 ND1 HIS A 15 7.458 4.794 -0.582 1.00 0.00 N ATOM 260 CD2 HIS A 15 5.378 5.226 -0.004 1.00 0.00 C ATOM 261 CE1 HIS A 15 7.126 6.029 -1.001 1.00 0.00 C ATOM 262 NE2 HIS A 15 5.870 6.343 -0.673 1.00 0.00 N ATOM 0 H HIS A 15 5.971 0.506 0.617 1.00 0.00 H new ATOM 0 HA HIS A 15 7.474 2.374 -1.148 1.00 0.00 H new ATOM 0 HB2 HIS A 15 5.351 2.464 0.651 1.00 0.00 H new ATOM 0 HB3 HIS A 15 6.683 2.921 1.694 1.00 0.00 H new ATOM 0 HD2 HIS A 15 4.382 5.134 0.404 1.00 0.00 H new ATOM 0 HE1 HIS A 15 7.794 6.686 -1.537 1.00 0.00 H new ATOM 0 HE2 HIS A 15 5.377 7.214 -0.870 1.00 0.00 H new ATOM 270 N SER A 16 8.700 1.143 1.605 1.00 0.00 N ATOM 271 CA SER A 16 9.997 0.958 2.310 1.00 0.00 C ATOM 272 C SER A 16 10.918 0.105 1.445 1.00 0.00 C ATOM 273 O SER A 16 12.105 0.007 1.684 1.00 0.00 O ATOM 274 CB SER A 16 9.658 0.241 3.616 1.00 0.00 C ATOM 275 OG SER A 16 9.766 1.157 4.697 1.00 0.00 O ATOM 0 H SER A 16 7.901 0.673 2.031 1.00 0.00 H new ATOM 0 HA SER A 16 10.507 1.901 2.505 1.00 0.00 H new ATOM 0 HB2 SER A 16 8.648 -0.166 3.569 1.00 0.00 H new ATOM 0 HB3 SER A 16 10.334 -0.600 3.768 1.00 0.00 H new ATOM 0 HG SER A 16 9.547 0.700 5.536 1.00 0.00 H new ATOM 281 N ALA A 17 10.375 -0.497 0.428 1.00 0.00 N ATOM 282 CA ALA A 17 11.207 -1.331 -0.477 1.00 0.00 C ATOM 283 C ALA A 17 11.891 -0.431 -1.490 1.00 0.00 C ATOM 284 O ALA A 17 13.038 -0.620 -1.843 1.00 0.00 O ATOM 285 CB ALA A 17 10.225 -2.270 -1.168 1.00 0.00 C ATOM 0 H ALA A 17 9.386 -0.447 0.184 1.00 0.00 H new ATOM 0 HA ALA A 17 11.983 -1.886 0.050 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.766 -2.920 -1.855 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.714 -2.877 -0.420 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.492 -1.685 -1.723 1.00 0.00 H new ATOM 291 N LYS A 18 11.194 0.564 -1.941 1.00 0.00 N ATOM 292 CA LYS A 18 11.798 1.506 -2.917 1.00 0.00 C ATOM 293 C LYS A 18 12.861 2.339 -2.207 1.00 0.00 C ATOM 294 O LYS A 18 13.717 2.941 -2.825 1.00 0.00 O ATOM 295 CB LYS A 18 10.642 2.387 -3.395 1.00 0.00 C ATOM 296 CG LYS A 18 10.764 2.621 -4.903 1.00 0.00 C ATOM 297 CD LYS A 18 9.371 2.816 -5.504 1.00 0.00 C ATOM 298 CE LYS A 18 9.008 1.605 -6.367 1.00 0.00 C ATOM 299 NZ LYS A 18 7.520 1.541 -6.329 1.00 0.00 N ATOM 0 H LYS A 18 10.230 0.768 -1.677 1.00 0.00 H new ATOM 0 HA LYS A 18 12.280 1.002 -3.755 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.689 1.909 -3.167 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.655 3.340 -2.867 1.00 0.00 H new ATOM 0 HG2 LYS A 18 11.381 3.498 -5.097 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.259 1.772 -5.374 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.636 2.942 -4.709 1.00 0.00 H new ATOM 0 HD3 LYS A 18 9.348 3.724 -6.106 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.373 1.723 -7.387 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.453 0.691 -5.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.193 0.735 -6.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.203 1.422 -5.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.125 2.422 -6.716 1.00 0.00 H new ATOM 313 N LYS A 19 12.809 2.367 -0.905 1.00 0.00 N ATOM 314 CA LYS A 19 13.816 3.150 -0.132 1.00 0.00 C ATOM 315 C LYS A 19 15.057 2.301 0.135 1.00 0.00 C ATOM 316 O LYS A 19 16.115 2.804 0.456 1.00 0.00 O ATOM 317 CB LYS A 19 13.121 3.520 1.177 1.00 0.00 C ATOM 318 CG LYS A 19 13.654 4.865 1.673 1.00 0.00 C ATOM 319 CD LYS A 19 14.473 4.652 2.947 1.00 0.00 C ATOM 320 CE LYS A 19 13.707 5.215 4.145 1.00 0.00 C ATOM 321 NZ LYS A 19 13.897 4.212 5.231 1.00 0.00 N ATOM 0 H LYS A 19 12.112 1.881 -0.341 1.00 0.00 H new ATOM 0 HA LYS A 19 14.151 4.035 -0.674 1.00 0.00 H new ATOM 0 HB2 LYS A 19 12.043 3.577 1.026 1.00 0.00 H new ATOM 0 HB3 LYS A 19 13.297 2.748 1.926 1.00 0.00 H new ATOM 0 HG2 LYS A 19 14.272 5.329 0.904 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.826 5.546 1.870 1.00 0.00 H new ATOM 0 HD2 LYS A 19 14.668 3.590 3.093 1.00 0.00 H new ATOM 0 HD3 LYS A 19 15.441 5.145 2.857 1.00 0.00 H new ATOM 0 HE2 LYS A 19 14.094 6.191 4.437 1.00 0.00 H new ATOM 0 HE3 LYS A 19 12.651 5.348 3.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 13.399 4.529 6.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 13.513 3.294 4.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 14.911 4.112 5.437 1.00 0.00 H new ATOM 335 N PHE A 20 14.929 1.015 0.010 1.00 0.00 N ATOM 336 CA PHE A 20 16.091 0.119 0.261 1.00 0.00 C ATOM 337 C PHE A 20 16.486 -0.603 -1.029 1.00 0.00 C ATOM 338 O PHE A 20 17.499 -1.271 -1.085 1.00 0.00 O ATOM 339 CB PHE A 20 15.591 -0.877 1.304 1.00 0.00 C ATOM 340 CG PHE A 20 16.759 -1.430 2.084 1.00 0.00 C ATOM 341 CD1 PHE A 20 17.502 -2.499 1.569 1.00 0.00 C ATOM 342 CD2 PHE A 20 17.098 -0.874 3.323 1.00 0.00 C ATOM 343 CE1 PHE A 20 18.584 -3.012 2.294 1.00 0.00 C ATOM 344 CE2 PHE A 20 18.180 -1.387 4.048 1.00 0.00 C ATOM 345 CZ PHE A 20 18.923 -2.456 3.534 1.00 0.00 C ATOM 0 H PHE A 20 14.066 0.541 -0.256 1.00 0.00 H new ATOM 0 HA PHE A 20 16.973 0.661 0.602 1.00 0.00 H new ATOM 0 HB2 PHE A 20 14.889 -0.388 1.980 1.00 0.00 H new ATOM 0 HB3 PHE A 20 15.051 -1.688 0.816 1.00 0.00 H new ATOM 0 HD1 PHE A 20 17.241 -2.928 0.613 1.00 0.00 H new ATOM 0 HD2 PHE A 20 16.525 -0.049 3.720 1.00 0.00 H new ATOM 0 HE1 PHE A 20 19.157 -3.837 1.897 1.00 0.00 H new ATOM 0 HE2 PHE A 20 18.441 -0.958 5.004 1.00 0.00 H new ATOM 0 HZ PHE A 20 19.758 -2.852 4.093 1.00 0.00 H new