USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 123 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 11 HIS : no HD1:sc= 0 X(o=0,f=-0.0095) USER MOD Single : A 14 LYS NZ :NH3+ -145:sc= -0.0292 (180deg=-0.648) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS :FLIP no HE2:sc= 0.0249 F(o=-0.78,f=0.025) USER MOD Single : A 21 THR OG1 : rot 93:sc= 0.684 USER MOD ----------------------------------------------------------------- ATOM 140 N GLY A 8 1.191 5.088 3.601 1.00 0.00 N ATOM 141 CA GLY A 8 1.030 4.364 4.891 1.00 0.00 C ATOM 142 C GLY A 8 -0.142 3.384 4.776 1.00 0.00 C ATOM 143 O GLY A 8 -0.122 2.312 5.346 1.00 0.00 O ATOM 0 HA2 GLY A 8 1.946 3.827 5.137 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.849 5.073 5.699 1.00 0.00 H new ATOM 147 N ILE A 9 -1.164 3.743 4.041 1.00 0.00 N ATOM 148 CA ILE A 9 -2.335 2.833 3.888 1.00 0.00 C ATOM 149 C ILE A 9 -2.086 1.845 2.744 1.00 0.00 C ATOM 150 O ILE A 9 -2.392 0.674 2.843 1.00 0.00 O ATOM 151 CB ILE A 9 -3.515 3.756 3.567 1.00 0.00 C ATOM 152 CG1 ILE A 9 -4.039 4.387 4.860 1.00 0.00 C ATOM 153 CG2 ILE A 9 -4.639 2.952 2.907 1.00 0.00 C ATOM 154 CD1 ILE A 9 -2.876 4.989 5.650 1.00 0.00 C ATOM 0 H ILE A 9 -1.236 4.629 3.540 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.521 2.238 4.782 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.180 4.538 2.886 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.772 5.160 4.628 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.549 3.635 5.462 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.475 3.614 2.681 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.272 2.503 1.984 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.971 2.166 3.585 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.254 5.437 6.569 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.159 4.206 5.896 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.385 5.754 5.049 1.00 0.00 H new ATOM 166 N VAL A 10 -1.536 2.308 1.659 1.00 0.00 N ATOM 167 CA VAL A 10 -1.272 1.385 0.518 1.00 0.00 C ATOM 168 C VAL A 10 -0.263 0.310 0.933 1.00 0.00 C ATOM 169 O VAL A 10 -0.301 -0.808 0.458 1.00 0.00 O ATOM 170 CB VAL A 10 -0.692 2.265 -0.590 1.00 0.00 C ATOM 171 CG1 VAL A 10 -0.049 1.379 -1.658 1.00 0.00 C ATOM 172 CG2 VAL A 10 -1.812 3.093 -1.223 1.00 0.00 C ATOM 0 H VAL A 10 -1.259 3.278 1.511 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.175 0.869 0.191 1.00 0.00 H new ATOM 0 HB VAL A 10 0.060 2.932 -0.168 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.365 2.005 -2.449 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.748 0.788 -1.208 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.802 0.713 -2.079 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.399 3.720 -2.013 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.564 2.426 -1.645 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.273 3.723 -0.463 1.00 0.00 H new ATOM 182 N HIS A 11 0.637 0.638 1.818 1.00 0.00 N ATOM 183 CA HIS A 11 1.646 -0.365 2.263 1.00 0.00 C ATOM 184 C HIS A 11 1.039 -1.297 3.314 1.00 0.00 C ATOM 185 O HIS A 11 1.087 -2.504 3.191 1.00 0.00 O ATOM 186 CB HIS A 11 2.781 0.456 2.871 1.00 0.00 C ATOM 187 CG HIS A 11 3.740 0.869 1.788 1.00 0.00 C ATOM 188 ND1 HIS A 11 5.031 0.372 1.716 1.00 0.00 N ATOM 189 CD2 HIS A 11 3.609 1.731 0.728 1.00 0.00 C ATOM 190 CE1 HIS A 11 5.623 0.935 0.646 1.00 0.00 C ATOM 191 NE2 HIS A 11 4.800 1.772 0.009 1.00 0.00 N ATOM 0 H HIS A 11 0.718 1.557 2.253 1.00 0.00 H new ATOM 0 HA HIS A 11 1.991 -0.993 1.442 1.00 0.00 H new ATOM 0 HB2 HIS A 11 2.379 1.337 3.370 1.00 0.00 H new ATOM 0 HB3 HIS A 11 3.302 -0.130 3.628 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.718 2.292 0.488 1.00 0.00 H new ATOM 0 HE1 HIS A 11 6.639 0.734 0.340 1.00 0.00 H new ATOM 0 HE2 HIS A 11 5.001 2.323 -0.825 1.00 0.00 H new ATOM 199 N VAL A 12 0.471 -0.741 4.345 1.00 0.00 N ATOM 200 CA VAL A 12 -0.140 -1.590 5.406 1.00 0.00 C ATOM 201 C VAL A 12 -0.996 -2.685 4.763 1.00 0.00 C ATOM 202 O VAL A 12 -1.010 -3.819 5.204 1.00 0.00 O ATOM 203 CB VAL A 12 -1.001 -0.632 6.230 1.00 0.00 C ATOM 204 CG1 VAL A 12 -0.100 0.340 6.992 1.00 0.00 C ATOM 205 CG2 VAL A 12 -1.921 0.152 5.303 1.00 0.00 C ATOM 0 H VAL A 12 0.403 0.265 4.500 1.00 0.00 H new ATOM 0 HA VAL A 12 0.603 -2.092 6.025 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.600 -1.204 6.939 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.715 1.022 7.579 1.00 0.00 H new ATOM 0 HG12 VAL A 12 0.558 -0.219 7.657 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.500 0.911 6.284 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.534 0.835 5.891 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.322 0.722 4.593 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.566 -0.539 4.760 1.00 0.00 H new ATOM 215 N GLY A 13 -1.699 -2.358 3.712 1.00 0.00 N ATOM 216 CA GLY A 13 -2.538 -3.381 3.034 1.00 0.00 C ATOM 217 C GLY A 13 -1.625 -4.415 2.379 1.00 0.00 C ATOM 218 O GLY A 13 -1.951 -5.583 2.290 1.00 0.00 O ATOM 0 H GLY A 13 -1.727 -1.427 3.296 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.199 -3.864 3.754 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.173 -2.910 2.284 1.00 0.00 H new ATOM 222 N LYS A 14 -0.475 -3.994 1.927 1.00 0.00 N ATOM 223 CA LYS A 14 0.466 -4.953 1.287 1.00 0.00 C ATOM 224 C LYS A 14 1.122 -5.821 2.357 1.00 0.00 C ATOM 225 O LYS A 14 1.343 -7.001 2.165 1.00 0.00 O ATOM 226 CB LYS A 14 1.505 -4.082 0.579 1.00 0.00 C ATOM 227 CG LYS A 14 2.026 -4.813 -0.660 1.00 0.00 C ATOM 228 CD LYS A 14 3.169 -5.746 -0.259 1.00 0.00 C ATOM 229 CE LYS A 14 4.431 -5.372 -1.040 1.00 0.00 C ATOM 230 NZ LYS A 14 4.099 -5.657 -2.464 1.00 0.00 N ATOM 0 H LYS A 14 -0.148 -3.029 1.974 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.032 -5.626 0.589 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.061 -3.129 0.292 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.330 -3.859 1.256 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.222 -5.384 -1.123 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.373 -4.093 -1.401 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.356 -5.670 0.812 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.896 -6.781 -0.463 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.688 -4.322 -0.897 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.288 -5.958 -0.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.947 -6.004 -2.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.353 -6.380 -2.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.765 -4.786 -2.924 1.00 0.00 H new ATOM 244 N THR A 15 1.418 -5.251 3.490 1.00 0.00 N ATOM 245 CA THR A 15 2.042 -6.051 4.578 1.00 0.00 C ATOM 246 C THR A 15 1.144 -7.245 4.902 1.00 0.00 C ATOM 247 O THR A 15 1.569 -8.218 5.491 1.00 0.00 O ATOM 248 CB THR A 15 2.128 -5.100 5.774 1.00 0.00 C ATOM 249 OG1 THR A 15 3.035 -4.047 5.474 1.00 0.00 O ATOM 250 CG2 THR A 15 2.619 -5.866 7.003 1.00 0.00 C ATOM 0 H THR A 15 1.255 -4.268 3.709 1.00 0.00 H new ATOM 0 HA THR A 15 3.023 -6.441 4.308 1.00 0.00 H new ATOM 0 HB THR A 15 1.142 -4.683 5.980 1.00 0.00 H new ATOM 0 HG1 THR A 15 3.091 -3.436 6.238 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.680 -5.188 7.854 1.00 0.00 H new ATOM 0 HG22 THR A 15 1.923 -6.673 7.231 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.605 -6.284 6.801 1.00 0.00 H new ATOM 258 N ILE A 16 -0.100 -7.176 4.507 1.00 0.00 N ATOM 259 CA ILE A 16 -1.033 -8.308 4.779 1.00 0.00 C ATOM 260 C ILE A 16 -0.925 -9.352 3.679 1.00 0.00 C ATOM 261 O ILE A 16 -0.846 -10.522 3.949 1.00 0.00 O ATOM 262 CB ILE A 16 -2.428 -7.684 4.802 1.00 0.00 C ATOM 263 CG1 ILE A 16 -2.480 -6.595 5.875 1.00 0.00 C ATOM 264 CG2 ILE A 16 -3.464 -8.763 5.122 1.00 0.00 C ATOM 265 CD1 ILE A 16 -3.686 -5.688 5.624 1.00 0.00 C ATOM 0 H ILE A 16 -0.510 -6.386 4.009 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.805 -8.814 5.717 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.647 -7.247 3.828 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.551 -7.047 6.864 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.561 -6.009 5.858 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.459 -8.318 5.139 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.427 -9.541 4.359 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -3.245 -9.200 6.097 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -3.723 -4.912 6.389 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.595 -5.225 4.641 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -4.601 -6.280 5.663 1.00 0.00 H new ATOM 277 N HIS A 17 -0.912 -8.955 2.445 1.00 0.00 N ATOM 278 CA HIS A 17 -0.798 -9.973 1.367 1.00 0.00 C ATOM 279 C HIS A 17 0.318 -10.956 1.701 1.00 0.00 C ATOM 280 O HIS A 17 0.124 -12.150 1.694 1.00 0.00 O ATOM 281 CB HIS A 17 -0.440 -9.190 0.120 1.00 0.00 C ATOM 282 CG HIS A 17 -1.674 -8.539 -0.443 1.00 0.00 C ATOM 283 ND1 HIS A 17 -2.221 -7.293 -0.259 1.00 0.00 N flip ATOM 284 CD2 HIS A 17 -2.519 -9.196 -1.325 1.00 0.00 C flip ATOM 285 CE1 HIS A 17 -3.385 -7.176 -1.012 1.00 0.00 C flip ATOM 286 NE2 HIS A 17 -3.518 -8.350 -1.635 1.00 0.00 N flip ATOM 0 H HIS A 17 -0.974 -7.985 2.135 1.00 0.00 H new ATOM 0 HA HIS A 17 -1.717 -10.546 1.242 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.307 -8.432 0.357 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.004 -9.853 -0.622 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -1.833 -6.564 0.339 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -2.397 -10.203 -1.695 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -4.040 -6.320 -1.079 1.00 0.00 H new ATOM 294 N ARG A 18 1.486 -10.465 1.998 1.00 0.00 N ATOM 295 CA ARG A 18 2.596 -11.388 2.340 1.00 0.00 C ATOM 296 C ARG A 18 2.322 -12.010 3.699 1.00 0.00 C ATOM 297 O ARG A 18 2.461 -13.203 3.890 1.00 0.00 O ATOM 298 CB ARG A 18 3.853 -10.519 2.377 1.00 0.00 C ATOM 299 CG ARG A 18 5.086 -11.392 2.133 1.00 0.00 C ATOM 300 CD ARG A 18 6.340 -10.650 2.605 1.00 0.00 C ATOM 301 NE ARG A 18 7.136 -10.417 1.368 1.00 0.00 N ATOM 302 CZ ARG A 18 7.778 -9.292 1.206 1.00 0.00 C ATOM 303 NH1 ARG A 18 7.121 -8.166 1.169 1.00 0.00 N ATOM 304 NH2 ARG A 18 9.077 -9.295 1.080 1.00 0.00 N ATOM 0 H ARG A 18 1.718 -9.472 2.018 1.00 0.00 H new ATOM 0 HA ARG A 18 2.707 -12.202 1.623 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.791 -9.739 1.618 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.934 -10.019 3.342 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.987 -12.337 2.667 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.170 -11.633 1.073 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.083 -9.709 3.092 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.900 -11.241 3.329 1.00 0.00 H new ATOM 0 HE ARG A 18 7.180 -11.137 0.647 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.106 -8.165 1.267 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.622 -7.287 1.042 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.590 -10.176 1.108 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.579 -8.416 0.953 1.00 0.00 H new ATOM 318 N LEU A 19 1.907 -11.217 4.639 1.00 0.00 N ATOM 319 CA LEU A 19 1.595 -11.773 5.975 1.00 0.00 C ATOM 320 C LEU A 19 0.436 -12.758 5.837 1.00 0.00 C ATOM 321 O LEU A 19 0.192 -13.571 6.707 1.00 0.00 O ATOM 322 CB LEU A 19 1.192 -10.569 6.825 1.00 0.00 C ATOM 323 CG LEU A 19 0.446 -11.051 8.071 1.00 0.00 C ATOM 324 CD1 LEU A 19 0.587 -10.010 9.184 1.00 0.00 C ATOM 325 CD2 LEU A 19 -1.034 -11.241 7.736 1.00 0.00 C ATOM 0 H LEU A 19 1.771 -10.211 4.540 1.00 0.00 H new ATOM 0 HA LEU A 19 2.432 -12.307 6.425 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.077 -10.002 7.114 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.558 -9.897 6.246 1.00 0.00 H new ATOM 0 HG LEU A 19 0.868 -11.999 8.404 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.056 -10.353 10.072 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.642 -9.873 9.422 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.164 -9.062 8.851 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.567 -11.584 8.623 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.456 -10.293 7.403 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.135 -11.981 6.943 1.00 0.00 H new ATOM 337 N VAL A 20 -0.290 -12.692 4.745 1.00 0.00 N ATOM 338 CA VAL A 20 -1.437 -13.637 4.574 1.00 0.00 C ATOM 339 C VAL A 20 -1.097 -14.729 3.554 1.00 0.00 C ATOM 340 O VAL A 20 -1.441 -15.880 3.725 1.00 0.00 O ATOM 341 CB VAL A 20 -2.619 -12.766 4.119 1.00 0.00 C ATOM 342 CG1 VAL A 20 -2.773 -12.827 2.603 1.00 0.00 C ATOM 343 CG2 VAL A 20 -3.903 -13.278 4.776 1.00 0.00 C ATOM 0 H VAL A 20 -0.141 -12.036 3.978 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.676 -14.166 5.497 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.431 -11.734 4.414 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.614 -12.205 2.297 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.861 -12.462 2.130 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.954 -13.857 2.297 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.745 -12.664 4.457 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.076 -14.313 4.480 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.804 -13.223 5.860 1.00 0.00 H new ATOM 353 N THR A 21 -0.426 -14.375 2.499 1.00 0.00 N ATOM 354 CA THR A 21 -0.066 -15.392 1.472 1.00 0.00 C ATOM 355 C THR A 21 1.060 -16.292 1.986 1.00 0.00 C ATOM 356 O THR A 21 1.520 -17.182 1.298 1.00 0.00 O ATOM 357 CB THR A 21 0.403 -14.585 0.261 1.00 0.00 C ATOM 358 OG1 THR A 21 -0.553 -13.575 -0.033 1.00 0.00 O ATOM 359 CG2 THR A 21 0.554 -15.513 -0.946 1.00 0.00 C ATOM 0 H THR A 21 -0.110 -13.426 2.301 1.00 0.00 H new ATOM 0 HA THR A 21 -0.905 -16.044 1.228 1.00 0.00 H new ATOM 0 HB THR A 21 1.365 -14.122 0.483 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.307 -12.747 0.430 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.888 -14.937 -1.809 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.288 -16.287 -0.720 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.406 -15.978 -1.170 1.00 0.00 H new ATOM 367 N GLY A 22 1.511 -16.071 3.192 1.00 0.00 N ATOM 368 CA GLY A 22 2.606 -16.916 3.744 1.00 0.00 C ATOM 369 C GLY A 22 2.248 -17.353 5.166 1.00 0.00 C ATOM 370 O GLY A 22 3.064 -18.017 5.785 1.00 0.00 O ATOM 371 OXT GLY A 22 1.165 -17.016 5.613 1.00 0.00 O ATOM 0 H GLY A 22 1.168 -15.342 3.817 1.00 0.00 H new ATOM 0 HA2 GLY A 22 2.759 -17.790 3.111 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.543 -16.358 3.749 1.00 0.00 H new