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+ -140:sc= -0.116 (180deg=-1.01) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.16 X(o=-0.16,f=-0.0037) USER MOD Single : A 21 THR OG1 : rot 68:sc= 1.1 USER MOD ----------------------------------------------------------------- ATOM 140 N GLY A 8 1.595 5.595 3.887 1.00 0.00 N ATOM 141 CA GLY A 8 1.746 4.876 5.182 1.00 0.00 C ATOM 142 C GLY A 8 0.804 3.670 5.193 1.00 0.00 C ATOM 143 O GLY A 8 1.125 2.622 5.717 1.00 0.00 O ATOM 0 HA2 GLY A 8 2.778 4.550 5.314 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.514 5.543 6.012 1.00 0.00 H new ATOM 147 N ILE A 9 -0.359 3.811 4.610 1.00 0.00 N ATOM 148 CA ILE A 9 -1.326 2.677 4.579 1.00 0.00 C ATOM 149 C ILE A 9 -1.029 1.762 3.387 1.00 0.00 C ATOM 150 O ILE A 9 -1.053 0.553 3.494 1.00 0.00 O ATOM 151 CB ILE A 9 -2.697 3.329 4.419 1.00 0.00 C ATOM 152 CG1 ILE A 9 -3.012 4.162 5.663 1.00 0.00 C ATOM 153 CG2 ILE A 9 -3.762 2.244 4.249 1.00 0.00 C ATOM 154 CD1 ILE A 9 -4.053 5.224 5.310 1.00 0.00 C ATOM 0 H ILE A 9 -0.680 4.665 4.154 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.268 2.062 5.477 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.693 3.974 3.540 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.387 3.519 6.460 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.104 4.636 6.037 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.741 2.710 4.135 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.538 1.649 3.363 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -3.767 1.599 5.127 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.280 5.819 6.194 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.660 5.872 4.527 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.963 4.739 4.957 1.00 0.00 H new ATOM 166 N VAL A 10 -0.754 2.329 2.249 1.00 0.00 N ATOM 167 CA VAL A 10 -0.459 1.482 1.057 1.00 0.00 C ATOM 168 C VAL A 10 0.677 0.506 1.381 1.00 0.00 C ATOM 169 O VAL A 10 0.622 -0.659 1.038 1.00 0.00 O ATOM 170 CB VAL A 10 -0.044 2.463 -0.046 1.00 0.00 C ATOM 171 CG1 VAL A 10 0.770 1.729 -1.116 1.00 0.00 C ATOM 172 CG2 VAL A 10 -1.298 3.059 -0.690 1.00 0.00 C ATOM 0 H VAL A 10 -0.720 3.336 2.090 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.316 0.882 0.751 1.00 0.00 H new ATOM 0 HB VAL A 10 0.564 3.257 0.389 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.062 2.431 -1.897 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.663 1.299 -0.663 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.165 0.933 -1.551 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.007 3.757 -1.475 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.901 2.260 -1.121 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.880 3.585 0.066 1.00 0.00 H new ATOM 182 N HIS A 11 1.702 0.969 2.042 1.00 0.00 N ATOM 183 CA HIS A 11 2.833 0.062 2.389 1.00 0.00 C ATOM 184 C HIS A 11 2.366 -1.001 3.382 1.00 0.00 C ATOM 185 O HIS A 11 2.462 -2.186 3.133 1.00 0.00 O ATOM 186 CB HIS A 11 3.884 0.962 3.033 1.00 0.00 C ATOM 187 CG HIS A 11 4.919 1.339 2.009 1.00 0.00 C ATOM 188 ND1 HIS A 11 6.210 0.836 2.044 1.00 0.00 N ATOM 189 CD2 HIS A 11 4.869 2.166 0.914 1.00 0.00 C ATOM 190 CE1 HIS A 11 6.879 1.361 1.002 1.00 0.00 C ATOM 191 NE2 HIS A 11 6.109 2.179 0.281 1.00 0.00 N ATOM 0 H HIS A 11 1.806 1.934 2.356 1.00 0.00 H new ATOM 0 HA HIS A 11 3.224 -0.461 1.516 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.413 1.858 3.436 1.00 0.00 H new ATOM 0 HB3 HIS A 11 4.356 0.447 3.870 1.00 0.00 H new ATOM 0 HD2 HIS A 11 4.000 2.722 0.593 1.00 0.00 H new ATOM 0 HE1 HIS A 11 7.913 1.147 0.776 1.00 0.00 H new ATOM 0 HE2 HIS A 11 6.373 2.701 -0.554 1.00 0.00 H new ATOM 199 N VAL A 12 1.854 -0.582 4.504 1.00 0.00 N ATOM 200 CA VAL A 12 1.372 -1.565 5.512 1.00 0.00 C ATOM 201 C VAL A 12 0.399 -2.534 4.843 1.00 0.00 C ATOM 202 O VAL A 12 0.365 -3.711 5.147 1.00 0.00 O ATOM 203 CB VAL A 12 0.663 -0.725 6.575 1.00 0.00 C ATOM 204 CG1 VAL A 12 1.673 0.190 7.267 1.00 0.00 C ATOM 205 CG2 VAL A 12 -0.412 0.118 5.912 1.00 0.00 C ATOM 0 H VAL A 12 1.748 0.398 4.767 1.00 0.00 H new ATOM 0 HA VAL A 12 2.175 -2.160 5.946 1.00 0.00 H new ATOM 0 HB VAL A 12 0.209 -1.384 7.315 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.164 0.787 8.024 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.446 -0.414 7.741 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.130 0.851 6.530 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -0.920 0.719 6.666 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.046 0.775 5.173 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.134 -0.534 5.420 1.00 0.00 H new ATOM 215 N GLY A 13 -0.383 -2.046 3.919 1.00 0.00 N ATOM 216 CA GLY A 13 -1.343 -2.934 3.213 1.00 0.00 C ATOM 217 C GLY A 13 -0.555 -3.991 2.442 1.00 0.00 C ATOM 218 O GLY A 13 -1.059 -5.054 2.133 1.00 0.00 O ATOM 0 H GLY A 13 -0.397 -1.070 3.624 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.014 -3.410 3.928 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.964 -2.353 2.531 1.00 0.00 H new ATOM 222 N LYS A 14 0.684 -3.713 2.136 1.00 0.00 N ATOM 223 CA LYS A 14 1.503 -4.712 1.394 1.00 0.00 C ATOM 224 C LYS A 14 1.855 -5.873 2.318 1.00 0.00 C ATOM 225 O LYS A 14 1.826 -7.024 1.929 1.00 0.00 O ATOM 226 CB LYS A 14 2.763 -3.963 0.958 1.00 0.00 C ATOM 227 CG LYS A 14 3.526 -4.802 -0.070 1.00 0.00 C ATOM 228 CD LYS A 14 4.627 -5.598 0.635 1.00 0.00 C ATOM 229 CE LYS A 14 5.995 -5.155 0.110 1.00 0.00 C ATOM 230 NZ LYS A 14 5.986 -5.512 -1.336 1.00 0.00 N ATOM 0 H LYS A 14 1.162 -2.842 2.367 1.00 0.00 H new ATOM 0 HA LYS A 14 0.975 -5.130 0.537 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.495 -2.998 0.528 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.397 -3.762 1.822 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.842 -5.480 -0.581 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.961 -4.155 -0.832 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.571 -5.441 1.712 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.487 -6.665 0.461 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.144 -4.085 0.251 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.803 -5.662 0.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.917 -5.889 -1.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.256 -6.232 -1.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.779 -4.664 -1.902 1.00 0.00 H new ATOM 244 N THR A 15 2.167 -5.579 3.547 1.00 0.00 N ATOM 245 CA THR A 15 2.499 -6.667 4.504 1.00 0.00 C ATOM 246 C THR A 15 1.273 -7.558 4.697 1.00 0.00 C ATOM 247 O THR A 15 1.355 -8.639 5.245 1.00 0.00 O ATOM 248 CB THR A 15 2.863 -5.957 5.808 1.00 0.00 C ATOM 249 OG1 THR A 15 3.943 -5.063 5.573 1.00 0.00 O ATOM 250 CG2 THR A 15 3.272 -6.991 6.857 1.00 0.00 C ATOM 0 H THR A 15 2.206 -4.634 3.930 1.00 0.00 H new ATOM 0 HA THR A 15 3.314 -7.302 4.157 1.00 0.00 H new ATOM 0 HB THR A 15 2.001 -5.398 6.171 1.00 0.00 H new ATOM 0 HG1 THR A 15 4.177 -4.606 6.408 1.00 0.00 H new ATOM 0 HG21 THR A 15 3.531 -6.484 7.786 1.00 0.00 H new ATOM 0 HG22 THR A 15 2.443 -7.675 7.036 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.134 -7.553 6.497 1.00 0.00 H new ATOM 258 N ILE A 16 0.132 -7.112 4.241 1.00 0.00 N ATOM 259 CA ILE A 16 -1.102 -7.936 4.387 1.00 0.00 C ATOM 260 C ILE A 16 -1.204 -8.919 3.235 1.00 0.00 C ATOM 261 O ILE A 16 -1.443 -10.081 3.431 1.00 0.00 O ATOM 262 CB ILE A 16 -2.263 -6.938 4.357 1.00 0.00 C ATOM 263 CG1 ILE A 16 -1.920 -5.720 5.221 1.00 0.00 C ATOM 264 CG2 ILE A 16 -3.526 -7.609 4.902 1.00 0.00 C ATOM 265 CD1 ILE A 16 -1.303 -6.184 6.542 1.00 0.00 C ATOM 0 H ILE A 16 0.002 -6.214 3.775 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.104 -8.520 5.307 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.434 -6.615 3.330 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -1.223 -5.070 4.691 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.819 -5.134 5.414 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.353 -6.899 4.881 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.774 -8.473 4.286 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -3.352 -7.933 5.928 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.060 -5.316 7.155 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -2.014 -6.816 7.074 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.394 -6.751 6.340 1.00 0.00 H new ATOM 277 N HIS A 17 -1.012 -8.478 2.033 1.00 0.00 N ATOM 278 CA HIS A 17 -1.090 -9.435 0.902 1.00 0.00 C ATOM 279 C HIS A 17 -0.218 -10.644 1.208 1.00 0.00 C ATOM 280 O HIS A 17 -0.630 -11.773 1.056 1.00 0.00 O ATOM 281 CB HIS A 17 -0.535 -8.689 -0.293 1.00 0.00 C ATOM 282 CG HIS A 17 -1.587 -7.774 -0.856 1.00 0.00 C ATOM 283 ND1 HIS A 17 -1.277 -6.728 -1.712 1.00 0.00 N ATOM 284 CD2 HIS A 17 -2.950 -7.736 -0.696 1.00 0.00 C ATOM 285 CE1 HIS A 17 -2.430 -6.110 -2.030 1.00 0.00 C ATOM 286 NE2 HIS A 17 -3.479 -6.684 -1.438 1.00 0.00 N ATOM 0 H HIS A 17 -0.807 -7.511 1.783 1.00 0.00 H new ATOM 0 HA HIS A 17 -2.106 -9.787 0.724 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.342 -8.112 0.002 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.209 -9.396 -1.056 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -3.524 -8.419 -0.087 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -2.498 -5.254 -2.685 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -4.459 -6.410 -1.513 1.00 0.00 H new ATOM 294 N ARG A 18 0.984 -10.416 1.652 1.00 0.00 N ATOM 295 CA ARG A 18 1.869 -11.560 1.982 1.00 0.00 C ATOM 296 C ARG A 18 1.391 -12.184 3.284 1.00 0.00 C ATOM 297 O ARG A 18 1.263 -13.386 3.402 1.00 0.00 O ATOM 298 CB ARG A 18 3.267 -10.964 2.138 1.00 0.00 C ATOM 299 CG ARG A 18 4.317 -12.052 1.909 1.00 0.00 C ATOM 300 CD ARG A 18 5.357 -12.001 3.031 1.00 0.00 C ATOM 301 NE ARG A 18 6.466 -11.168 2.491 1.00 0.00 N ATOM 302 CZ ARG A 18 7.501 -10.894 3.238 1.00 0.00 C ATOM 303 NH1 ARG A 18 8.411 -11.805 3.451 1.00 0.00 N ATOM 304 NH2 ARG A 18 7.629 -9.709 3.769 1.00 0.00 N ATOM 0 H ARG A 18 1.389 -9.492 1.800 1.00 0.00 H new ATOM 0 HA ARG A 18 1.865 -12.339 1.219 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.409 -10.152 1.425 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.382 -10.537 3.134 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.841 -13.032 1.884 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.801 -11.908 0.943 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.939 -11.562 3.937 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.705 -13.000 3.292 1.00 0.00 H new ATOM 0 HE ARG A 18 6.417 -10.811 1.537 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.313 -12.731 3.034 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.220 -11.591 4.035 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.920 -8.995 3.601 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.438 -9.496 4.352 1.00 0.00 H new ATOM 318 N LEU A 19 1.097 -11.370 4.254 1.00 0.00 N ATOM 319 CA LEU A 19 0.595 -11.918 5.534 1.00 0.00 C ATOM 320 C LEU A 19 -0.732 -12.627 5.272 1.00 0.00 C ATOM 321 O LEU A 19 -1.195 -13.413 6.075 1.00 0.00 O ATOM 322 CB LEU A 19 0.396 -10.705 6.444 1.00 0.00 C ATOM 323 CG LEU A 19 -0.201 -11.158 7.777 1.00 0.00 C ATOM 324 CD1 LEU A 19 0.203 -10.174 8.877 1.00 0.00 C ATOM 325 CD2 LEU A 19 -1.727 -11.197 7.664 1.00 0.00 C ATOM 0 H LEU A 19 1.183 -10.354 4.214 1.00 0.00 H new ATOM 0 HA LEU A 19 1.275 -12.638 5.989 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.349 -10.203 6.612 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.264 -9.982 5.965 1.00 0.00 H new ATOM 0 HG LEU A 19 0.172 -12.152 8.024 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.222 -10.496 9.828 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.290 -10.144 8.957 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.170 -9.180 8.631 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.154 -11.520 8.614 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.099 -10.202 7.418 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.016 -11.897 6.880 1.00 0.00 H new ATOM 337 N VAL A 20 -1.354 -12.355 4.148 1.00 0.00 N ATOM 338 CA VAL A 20 -2.657 -13.031 3.856 1.00 0.00 C ATOM 339 C VAL A 20 -2.477 -14.105 2.778 1.00 0.00 C ATOM 340 O VAL A 20 -3.067 -15.164 2.838 1.00 0.00 O ATOM 341 CB VAL A 20 -3.606 -11.912 3.404 1.00 0.00 C ATOM 342 CG1 VAL A 20 -3.637 -11.825 1.883 1.00 0.00 C ATOM 343 CG2 VAL A 20 -5.015 -12.207 3.921 1.00 0.00 C ATOM 0 H VAL A 20 -1.023 -11.707 3.433 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.058 -13.551 4.726 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.251 -10.963 3.805 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.314 -11.027 1.578 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.635 -11.613 1.510 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.984 -12.773 1.471 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.693 -11.415 3.603 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.358 -13.161 3.520 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.000 -12.256 5.010 1.00 0.00 H new ATOM 353 N THR A 21 -1.666 -13.837 1.800 1.00 0.00 N ATOM 354 CA THR A 21 -1.442 -14.838 0.719 1.00 0.00 C ATOM 355 C THR A 21 -1.018 -16.181 1.323 1.00 0.00 C ATOM 356 O THR A 21 -1.081 -17.209 0.678 1.00 0.00 O ATOM 357 CB THR A 21 -0.315 -14.254 -0.135 1.00 0.00 C ATOM 358 OG1 THR A 21 -0.816 -13.157 -0.887 1.00 0.00 O ATOM 359 CG2 THR A 21 0.216 -15.326 -1.086 1.00 0.00 C ATOM 0 H THR A 21 -1.145 -12.966 1.699 1.00 0.00 H new ATOM 0 HA THR A 21 -2.343 -15.023 0.133 1.00 0.00 H new ATOM 0 HB THR A 21 0.494 -13.914 0.512 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.045 -12.422 -0.281 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.019 -14.908 -1.694 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.598 -16.168 -0.508 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.590 -15.668 -1.735 1.00 0.00 H new ATOM 367 N GLY A 22 -0.584 -16.181 2.555 1.00 0.00 N ATOM 368 CA GLY A 22 -0.158 -17.458 3.193 1.00 0.00 C ATOM 369 C GLY A 22 -0.600 -17.470 4.658 1.00 0.00 C ATOM 370 O GLY A 22 -1.678 -16.974 4.935 1.00 0.00 O ATOM 371 OXT GLY A 22 0.149 -17.977 5.478 1.00 0.00 O ATOM 0 H GLY A 22 -0.506 -15.353 3.145 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.595 -18.305 2.664 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.925 -17.566 3.128 1.00 0.00 H new