USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=3 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) USER MOD Single : A 14 LYS NZ :NH3+ -133:sc= -0.0766 (180deg=-0.604) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.0582 X(o=-0.058,f=0) USER MOD Single : A 21 THR OG1 : rot 75:sc= 1.08 USER MOD ----------------------------------------------------------------- ATOM 140 N GLY A 8 1.499 5.305 3.765 1.00 0.00 N ATOM 141 CA GLY A 8 1.604 4.588 5.066 1.00 0.00 C ATOM 142 C GLY A 8 0.521 3.507 5.135 1.00 0.00 C ATOM 143 O GLY A 8 0.723 2.447 5.696 1.00 0.00 O ATOM 0 HA2 GLY A 8 2.591 4.137 5.168 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.487 5.290 5.892 1.00 0.00 H new ATOM 147 N ILE A 9 -0.629 3.763 4.564 1.00 0.00 N ATOM 148 CA ILE A 9 -1.722 2.748 4.594 1.00 0.00 C ATOM 149 C ILE A 9 -1.555 1.762 3.435 1.00 0.00 C ATOM 150 O ILE A 9 -1.709 0.567 3.592 1.00 0.00 O ATOM 151 CB ILE A 9 -3.012 3.550 4.428 1.00 0.00 C ATOM 152 CG1 ILE A 9 -3.237 4.419 5.668 1.00 0.00 C ATOM 153 CG2 ILE A 9 -4.191 2.593 4.260 1.00 0.00 C ATOM 154 CD1 ILE A 9 -4.162 5.582 5.308 1.00 0.00 C ATOM 0 H ILE A 9 -0.857 4.631 4.079 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.719 2.165 5.515 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.931 4.186 3.547 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.676 3.824 6.469 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.285 4.798 6.039 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.111 3.166 4.142 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.034 1.973 3.377 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.271 1.956 5.141 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.325 6.203 6.189 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.704 6.181 4.521 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.118 5.192 4.958 1.00 0.00 H new ATOM 166 N VAL A 10 -1.245 2.254 2.271 1.00 0.00 N ATOM 167 CA VAL A 10 -1.068 1.342 1.104 1.00 0.00 C ATOM 168 C VAL A 10 -0.001 0.288 1.419 1.00 0.00 C ATOM 169 O VAL A 10 -0.118 -0.860 1.038 1.00 0.00 O ATOM 170 CB VAL A 10 -0.621 2.245 -0.049 1.00 0.00 C ATOM 171 CG1 VAL A 10 0.073 1.409 -1.129 1.00 0.00 C ATOM 172 CG2 VAL A 10 -1.844 2.934 -0.655 1.00 0.00 C ATOM 0 H VAL A 10 -1.106 3.245 2.074 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.982 0.802 0.857 1.00 0.00 H new ATOM 0 HB VAL A 10 0.076 2.992 0.331 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.388 2.059 -1.946 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.945 0.914 -0.702 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.620 0.658 -1.509 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.529 3.578 -1.476 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.538 2.181 -1.029 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.338 3.535 0.108 1.00 0.00 H new ATOM 182 N HIS A 11 1.035 0.665 2.115 1.00 0.00 N ATOM 183 CA HIS A 11 2.102 -0.321 2.453 1.00 0.00 C ATOM 184 C HIS A 11 1.604 -1.285 3.528 1.00 0.00 C ATOM 185 O HIS A 11 1.620 -2.487 3.356 1.00 0.00 O ATOM 186 CB HIS A 11 3.265 0.515 2.981 1.00 0.00 C ATOM 187 CG HIS A 11 4.152 0.918 1.835 1.00 0.00 C ATOM 188 ND1 HIS A 11 5.507 0.628 1.812 1.00 0.00 N ATOM 189 CD2 HIS A 11 3.892 1.589 0.666 1.00 0.00 C ATOM 190 CE1 HIS A 11 6.007 1.118 0.663 1.00 0.00 C ATOM 191 NE2 HIS A 11 5.065 1.713 -0.073 1.00 0.00 N ATOM 0 H HIS A 11 1.190 1.611 2.464 1.00 0.00 H new ATOM 0 HA HIS A 11 2.394 -0.924 1.593 1.00 0.00 H new ATOM 0 HB2 HIS A 11 2.888 1.401 3.492 1.00 0.00 H new ATOM 0 HB3 HIS A 11 3.835 -0.057 3.713 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.925 1.964 0.365 1.00 0.00 H new ATOM 0 HE1 HIS A 11 7.044 1.040 0.371 1.00 0.00 H new ATOM 0 HE2 HIS A 11 5.180 2.162 -0.982 1.00 0.00 H new ATOM 199 N VAL A 12 1.152 -0.765 4.632 1.00 0.00 N ATOM 200 CA VAL A 12 0.642 -1.650 5.717 1.00 0.00 C ATOM 201 C VAL A 12 -0.387 -2.618 5.132 1.00 0.00 C ATOM 202 O VAL A 12 -0.437 -3.783 5.484 1.00 0.00 O ATOM 203 CB VAL A 12 -0.004 -0.705 6.729 1.00 0.00 C ATOM 204 CG1 VAL A 12 1.068 0.186 7.358 1.00 0.00 C ATOM 205 CG2 VAL A 12 -1.033 0.165 6.023 1.00 0.00 C ATOM 0 H VAL A 12 1.113 0.234 4.832 1.00 0.00 H new ATOM 0 HA VAL A 12 1.424 -2.251 6.182 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.492 -1.290 7.509 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.604 0.859 8.079 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.807 -0.436 7.864 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.558 0.771 6.579 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.495 0.840 6.744 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.543 0.747 5.243 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.799 -0.468 5.576 1.00 0.00 H new ATOM 215 N GLY A 13 -1.197 -2.149 4.222 1.00 0.00 N ATOM 216 CA GLY A 13 -2.208 -3.042 3.597 1.00 0.00 C ATOM 217 C GLY A 13 -1.475 -4.128 2.816 1.00 0.00 C ATOM 218 O GLY A 13 -1.956 -5.234 2.665 1.00 0.00 O ATOM 0 H GLY A 13 -1.201 -1.186 3.886 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.844 -3.488 4.362 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.859 -2.472 2.934 1.00 0.00 H new ATOM 222 N LYS A 14 -0.301 -3.823 2.329 1.00 0.00 N ATOM 223 CA LYS A 14 0.474 -4.841 1.571 1.00 0.00 C ATOM 224 C LYS A 14 1.095 -5.834 2.548 1.00 0.00 C ATOM 225 O LYS A 14 1.155 -7.021 2.294 1.00 0.00 O ATOM 226 CB LYS A 14 1.556 -4.054 0.830 1.00 0.00 C ATOM 227 CG LYS A 14 2.414 -5.015 0.005 1.00 0.00 C ATOM 228 CD LYS A 14 3.875 -4.567 0.057 1.00 0.00 C ATOM 229 CE LYS A 14 4.154 -3.593 -1.088 1.00 0.00 C ATOM 230 NZ LYS A 14 4.214 -4.441 -2.311 1.00 0.00 N ATOM 0 H LYS A 14 0.152 -2.914 2.425 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.144 -5.412 0.878 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.097 -3.310 0.179 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.179 -3.514 1.542 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.319 -6.029 0.394 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.065 -5.036 -1.028 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.085 -4.089 1.014 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.534 -5.432 -0.019 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.368 -2.842 -1.167 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.091 -3.059 -0.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.052 -4.184 -2.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.274 -5.442 -2.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.357 -4.289 -2.881 1.00 0.00 H new ATOM 244 N THR A 15 1.541 -5.359 3.677 1.00 0.00 N ATOM 245 CA THR A 15 2.137 -6.278 4.680 1.00 0.00 C ATOM 246 C THR A 15 1.167 -7.430 4.939 1.00 0.00 C ATOM 247 O THR A 15 1.550 -8.495 5.379 1.00 0.00 O ATOM 248 CB THR A 15 2.320 -5.430 5.941 1.00 0.00 C ATOM 249 OG1 THR A 15 3.269 -4.403 5.686 1.00 0.00 O ATOM 250 CG2 THR A 15 2.817 -6.313 7.087 1.00 0.00 C ATOM 0 H THR A 15 1.518 -4.375 3.946 1.00 0.00 H new ATOM 0 HA THR A 15 3.082 -6.710 4.352 1.00 0.00 H new ATOM 0 HB THR A 15 1.365 -4.983 6.219 1.00 0.00 H new ATOM 0 HG1 THR A 15 3.386 -3.858 6.492 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.946 -5.707 7.984 1.00 0.00 H new ATOM 0 HG22 THR A 15 2.088 -7.099 7.283 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.771 -6.763 6.812 1.00 0.00 H new ATOM 258 N ILE A 16 -0.092 -7.222 4.653 1.00 0.00 N ATOM 259 CA ILE A 16 -1.093 -8.306 4.866 1.00 0.00 C ATOM 260 C ILE A 16 -1.142 -9.214 3.648 1.00 0.00 C ATOM 261 O ILE A 16 -1.027 -10.406 3.762 1.00 0.00 O ATOM 262 CB ILE A 16 -2.429 -7.591 5.067 1.00 0.00 C ATOM 263 CG1 ILE A 16 -2.444 -6.917 6.441 1.00 0.00 C ATOM 264 CG2 ILE A 16 -3.571 -8.606 4.986 1.00 0.00 C ATOM 265 CD1 ILE A 16 -3.414 -5.735 6.420 1.00 0.00 C ATOM 0 H ILE A 16 -0.469 -6.350 4.282 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.846 -8.935 5.721 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.557 -6.838 4.289 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.744 -7.633 7.206 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.442 -6.574 6.700 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.523 -8.095 5.130 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.561 -9.087 4.008 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -3.443 -9.360 5.763 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -3.424 -5.255 7.399 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.094 -5.015 5.667 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -4.416 -6.091 6.180 1.00 0.00 H new ATOM 277 N HIS A 17 -1.301 -8.676 2.480 1.00 0.00 N ATOM 278 CA HIS A 17 -1.333 -9.558 1.286 1.00 0.00 C ATOM 279 C HIS A 17 -0.154 -10.518 1.342 1.00 0.00 C ATOM 280 O HIS A 17 -0.286 -11.697 1.092 1.00 0.00 O ATOM 281 CB HIS A 17 -1.187 -8.628 0.099 1.00 0.00 C ATOM 282 CG HIS A 17 -2.511 -7.991 -0.216 1.00 0.00 C ATOM 283 ND1 HIS A 17 -2.719 -7.243 -1.365 1.00 0.00 N ATOM 284 CD2 HIS A 17 -3.707 -7.981 0.459 1.00 0.00 C ATOM 285 CE1 HIS A 17 -3.995 -6.819 -1.347 1.00 0.00 C ATOM 286 NE2 HIS A 17 -4.643 -7.240 -0.257 1.00 0.00 N ATOM 0 H HIS A 17 -1.409 -7.678 2.298 1.00 0.00 H new ATOM 0 HA HIS A 17 -2.247 -10.149 1.227 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -0.446 -7.859 0.317 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.825 -9.183 -0.767 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -3.893 -8.473 1.402 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -4.442 -6.212 -2.120 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -5.614 -7.058 -0.004 1.00 0.00 H new ATOM 294 N ARG A 18 1.002 -10.024 1.681 1.00 0.00 N ATOM 295 CA ARG A 18 2.181 -10.920 1.770 1.00 0.00 C ATOM 296 C ARG A 18 2.065 -11.746 3.040 1.00 0.00 C ATOM 297 O ARG A 18 2.243 -12.948 3.033 1.00 0.00 O ATOM 298 CB ARG A 18 3.397 -9.995 1.821 1.00 0.00 C ATOM 299 CG ARG A 18 4.636 -10.752 1.339 1.00 0.00 C ATOM 300 CD ARG A 18 5.697 -9.751 0.875 1.00 0.00 C ATOM 301 NE ARG A 18 6.571 -9.540 2.061 1.00 0.00 N ATOM 302 CZ ARG A 18 6.692 -8.347 2.577 1.00 0.00 C ATOM 303 NH1 ARG A 18 6.778 -7.304 1.798 1.00 0.00 N ATOM 304 NH2 ARG A 18 6.728 -8.198 3.874 1.00 0.00 N ATOM 0 H ARG A 18 1.179 -9.043 1.899 1.00 0.00 H new ATOM 0 HA ARG A 18 2.259 -11.611 0.930 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.227 -9.119 1.195 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.551 -9.635 2.838 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.032 -11.372 2.143 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.371 -11.422 0.521 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.265 -10.141 0.030 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.242 -8.816 0.549 1.00 0.00 H new ATOM 0 HE ARG A 18 7.075 -10.327 2.470 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.751 -7.420 0.785 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.873 -6.372 2.202 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.662 -9.013 4.483 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.823 -7.266 4.278 1.00 0.00 H new ATOM 318 N LEU A 19 1.733 -11.115 4.127 1.00 0.00 N ATOM 319 CA LEU A 19 1.567 -11.875 5.386 1.00 0.00 C ATOM 320 C LEU A 19 0.418 -12.864 5.203 1.00 0.00 C ATOM 321 O LEU A 19 0.266 -13.804 5.958 1.00 0.00 O ATOM 322 CB LEU A 19 1.221 -10.830 6.447 1.00 0.00 C ATOM 323 CG LEU A 19 0.934 -11.526 7.778 1.00 0.00 C ATOM 324 CD1 LEU A 19 1.596 -10.745 8.914 1.00 0.00 C ATOM 325 CD2 LEU A 19 -0.577 -11.579 8.011 1.00 0.00 C ATOM 0 H LEU A 19 1.571 -10.110 4.196 1.00 0.00 H new ATOM 0 HA LEU A 19 2.456 -12.439 5.670 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.046 -10.128 6.563 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.352 -10.252 6.133 1.00 0.00 H new ATOM 0 HG LEU A 19 1.334 -12.540 7.751 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.392 -11.240 9.863 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.673 -10.706 8.749 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.196 -9.731 8.940 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.782 -12.075 8.960 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.977 -10.565 8.038 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.051 -12.134 7.202 1.00 0.00 H new ATOM 337 N VAL A 20 -0.402 -12.656 4.199 1.00 0.00 N ATOM 338 CA VAL A 20 -1.543 -13.595 3.981 1.00 0.00 C ATOM 339 C VAL A 20 -1.264 -14.521 2.793 1.00 0.00 C ATOM 340 O VAL A 20 -1.577 -15.695 2.822 1.00 0.00 O ATOM 341 CB VAL A 20 -2.769 -12.698 3.744 1.00 0.00 C ATOM 342 CG1 VAL A 20 -3.040 -12.546 2.251 1.00 0.00 C ATOM 343 CG2 VAL A 20 -3.990 -13.328 4.414 1.00 0.00 C ATOM 0 H VAL A 20 -0.331 -11.888 3.532 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.705 -14.255 4.833 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.572 -11.714 4.169 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.911 -11.908 2.102 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.173 -12.095 1.768 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.230 -13.526 1.814 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.862 -12.696 4.249 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.171 -14.314 3.987 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.809 -13.424 5.485 1.00 0.00 H new ATOM 353 N THR A 21 -0.676 -14.006 1.755 1.00 0.00 N ATOM 354 CA THR A 21 -0.376 -14.859 0.571 1.00 0.00 C ATOM 355 C THR A 21 0.672 -15.915 0.936 1.00 0.00 C ATOM 356 O THR A 21 0.971 -16.800 0.160 1.00 0.00 O ATOM 357 CB THR A 21 0.173 -13.899 -0.485 1.00 0.00 C ATOM 358 OG1 THR A 21 -0.854 -13.003 -0.888 1.00 0.00 O ATOM 359 CG2 THR A 21 0.661 -14.696 -1.697 1.00 0.00 C ATOM 0 H THR A 21 -0.389 -13.031 1.672 1.00 0.00 H new ATOM 0 HA THR A 21 -1.256 -15.393 0.213 1.00 0.00 H new ATOM 0 HB THR A 21 1.005 -13.334 -0.065 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.004 -12.339 -0.183 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.052 -14.011 -2.449 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.448 -15.383 -1.387 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.170 -15.262 -2.119 1.00 0.00 H new ATOM 367 N GLY A 22 1.232 -15.829 2.113 1.00 0.00 N ATOM 368 CA GLY A 22 2.257 -16.829 2.524 1.00 0.00 C ATOM 369 C GLY A 22 1.568 -18.135 2.921 1.00 0.00 C ATOM 370 O GLY A 22 2.257 -19.026 3.391 1.00 0.00 O ATOM 371 OXT GLY A 22 0.364 -18.223 2.750 1.00 0.00 O ATOM 0 H GLY A 22 1.024 -15.110 2.806 1.00 0.00 H new ATOM 0 HA2 GLY A 22 2.954 -17.008 1.705 1.00 0.00 H new ATOM 0 HA3 GLY A 22 2.840 -16.444 3.361 1.00 0.00 H new