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= -0.129 X(o=-0.13,f=-0.0078) USER MOD Single : A 14 LYS NZ :NH3+ -142:sc= -0.399 (180deg=-2.08!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0718 USER MOD Single : A 17 HIS : no HD1:sc= -0.912 K(o=-0.91,f=-0.082) USER MOD Single : A 21 THR OG1 : rot 84:sc= 0.824 USER MOD ----------------------------------------------------------------- ATOM 140 N GLY A 8 1.311 5.175 3.865 1.00 0.00 N ATOM 141 CA GLY A 8 1.324 4.387 5.129 1.00 0.00 C ATOM 142 C GLY A 8 0.197 3.352 5.082 1.00 0.00 C ATOM 143 O GLY A 8 0.328 2.259 5.595 1.00 0.00 O ATOM 0 HA2 GLY A 8 2.286 3.890 5.253 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.193 5.048 5.986 1.00 0.00 H new ATOM 147 N ILE A 9 -0.909 3.689 4.469 1.00 0.00 N ATOM 148 CA ILE A 9 -2.048 2.726 4.384 1.00 0.00 C ATOM 149 C ILE A 9 -1.869 1.804 3.176 1.00 0.00 C ATOM 150 O ILE A 9 -2.111 0.616 3.246 1.00 0.00 O ATOM 151 CB ILE A 9 -3.288 3.601 4.213 1.00 0.00 C ATOM 152 CG1 ILE A 9 -3.503 4.433 5.479 1.00 0.00 C ATOM 153 CG2 ILE A 9 -4.511 2.717 3.970 1.00 0.00 C ATOM 154 CD1 ILE A 9 -4.268 5.708 5.124 1.00 0.00 C ATOM 0 H ILE A 9 -1.073 4.592 4.023 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.118 2.086 5.263 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.147 4.265 3.360 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.059 3.855 6.217 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.543 4.685 5.929 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.395 3.344 3.848 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.359 2.125 3.067 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.653 2.051 4.821 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.422 6.302 6.025 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.694 6.287 4.401 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.234 5.445 4.693 1.00 0.00 H new ATOM 166 N VAL A 10 -1.444 2.336 2.069 1.00 0.00 N ATOM 167 CA VAL A 10 -1.246 1.469 0.872 1.00 0.00 C ATOM 168 C VAL A 10 -0.177 0.414 1.171 1.00 0.00 C ATOM 169 O VAL A 10 -0.290 -0.732 0.778 1.00 0.00 O ATOM 170 CB VAL A 10 -0.781 2.410 -0.241 1.00 0.00 C ATOM 171 CG1 VAL A 10 -0.159 1.593 -1.375 1.00 0.00 C ATOM 172 CG2 VAL A 10 -1.981 3.191 -0.780 1.00 0.00 C ATOM 0 H VAL A 10 -1.226 3.324 1.938 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.155 0.938 0.589 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.040 3.104 0.157 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.172 2.264 -2.168 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.695 1.033 -0.994 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.900 0.899 -1.773 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.652 3.862 -1.573 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.720 2.495 -1.177 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.428 3.773 0.026 1.00 0.00 H new ATOM 182 N HIS A 11 0.858 0.791 1.872 1.00 0.00 N ATOM 183 CA HIS A 11 1.932 -0.189 2.205 1.00 0.00 C ATOM 184 C HIS A 11 1.419 -1.207 3.222 1.00 0.00 C ATOM 185 O HIS A 11 1.460 -2.400 2.997 1.00 0.00 O ATOM 186 CB HIS A 11 3.062 0.647 2.806 1.00 0.00 C ATOM 187 CG HIS A 11 3.819 1.336 1.704 1.00 0.00 C ATOM 188 ND1 HIS A 11 5.190 1.201 1.554 1.00 0.00 N ATOM 189 CD2 HIS A 11 3.410 2.168 0.691 1.00 0.00 C ATOM 190 CE1 HIS A 11 5.555 1.934 0.485 1.00 0.00 C ATOM 191 NE2 HIS A 11 4.508 2.543 -0.077 1.00 0.00 N ATOM 0 H HIS A 11 1.006 1.735 2.229 1.00 0.00 H new ATOM 0 HA HIS A 11 2.263 -0.751 1.332 1.00 0.00 H new ATOM 0 HB2 HIS A 11 2.655 1.384 3.498 1.00 0.00 H new ATOM 0 HB3 HIS A 11 3.735 0.009 3.380 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.392 2.483 0.517 1.00 0.00 H new ATOM 0 HE1 HIS A 11 6.570 2.019 0.126 1.00 0.00 H new ATOM 0 HE2 HIS A 11 4.512 3.153 -0.895 1.00 0.00 H new ATOM 199 N VAL A 12 0.929 -0.745 4.336 1.00 0.00 N ATOM 200 CA VAL A 12 0.404 -1.685 5.366 1.00 0.00 C ATOM 201 C VAL A 12 -0.536 -2.692 4.700 1.00 0.00 C ATOM 202 O VAL A 12 -0.595 -3.848 5.076 1.00 0.00 O ATOM 203 CB VAL A 12 -0.353 -0.801 6.356 1.00 0.00 C ATOM 204 CG1 VAL A 12 0.623 0.156 7.041 1.00 0.00 C ATOM 205 CG2 VAL A 12 -1.410 0.000 5.611 1.00 0.00 C ATOM 0 H VAL A 12 0.869 0.244 4.580 1.00 0.00 H new ATOM 0 HA VAL A 12 1.189 -2.256 5.862 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.832 -1.427 7.109 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.081 0.785 7.747 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.381 -0.418 7.575 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.104 0.783 6.291 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.951 0.632 6.315 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.929 0.625 4.858 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.108 -0.682 5.125 1.00 0.00 H new ATOM 215 N GLY A 13 -1.261 -2.263 3.703 1.00 0.00 N ATOM 216 CA GLY A 13 -2.187 -3.191 2.999 1.00 0.00 C ATOM 217 C GLY A 13 -1.368 -4.293 2.328 1.00 0.00 C ATOM 218 O GLY A 13 -1.851 -5.380 2.079 1.00 0.00 O ATOM 0 H GLY A 13 -1.251 -1.308 3.346 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.895 -3.625 3.705 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.770 -2.649 2.255 1.00 0.00 H new ATOM 222 N LYS A 14 -0.126 -4.025 2.036 1.00 0.00 N ATOM 223 CA LYS A 14 0.717 -5.067 1.391 1.00 0.00 C ATOM 224 C LYS A 14 1.333 -5.967 2.456 1.00 0.00 C ATOM 225 O LYS A 14 1.387 -7.171 2.312 1.00 0.00 O ATOM 226 CB LYS A 14 1.800 -4.301 0.630 1.00 0.00 C ATOM 227 CG LYS A 14 2.514 -5.248 -0.337 1.00 0.00 C ATOM 228 CD LYS A 14 4.002 -5.310 0.010 1.00 0.00 C ATOM 229 CE LYS A 14 4.703 -4.053 -0.511 1.00 0.00 C ATOM 230 NZ LYS A 14 4.482 -4.071 -1.984 1.00 0.00 N ATOM 0 H LYS A 14 0.339 -3.135 2.215 1.00 0.00 H new ATOM 0 HA LYS A 14 0.143 -5.710 0.723 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.355 -3.471 0.081 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.516 -3.872 1.330 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.075 -6.244 -0.277 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.384 -4.903 -1.363 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.131 -5.390 1.089 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.452 -6.199 -0.431 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.285 -3.153 -0.060 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.766 -4.066 -0.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.337 -3.731 -2.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.274 -5.042 -2.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.680 -3.453 -2.222 1.00 0.00 H new ATOM 244 N THR A 15 1.786 -5.394 3.530 1.00 0.00 N ATOM 245 CA THR A 15 2.385 -6.222 4.607 1.00 0.00 C ATOM 246 C THR A 15 1.466 -7.406 4.907 1.00 0.00 C ATOM 247 O THR A 15 1.905 -8.447 5.355 1.00 0.00 O ATOM 248 CB THR A 15 2.480 -5.293 5.819 1.00 0.00 C ATOM 249 OG1 THR A 15 3.049 -4.054 5.419 1.00 0.00 O ATOM 250 CG2 THR A 15 3.358 -5.938 6.893 1.00 0.00 C ATOM 0 H THR A 15 1.768 -4.390 3.709 1.00 0.00 H new ATOM 0 HA THR A 15 3.360 -6.626 4.335 1.00 0.00 H new ATOM 0 HB THR A 15 1.483 -5.122 6.225 1.00 0.00 H new ATOM 0 HG1 THR A 15 3.109 -3.457 6.193 1.00 0.00 H new ATOM 0 HG21 THR A 15 3.424 -5.275 7.755 1.00 0.00 H new ATOM 0 HG22 THR A 15 2.920 -6.888 7.199 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.356 -6.111 6.491 1.00 0.00 H new ATOM 258 N ILE A 16 0.192 -7.258 4.655 1.00 0.00 N ATOM 259 CA ILE A 16 -0.750 -8.384 4.918 1.00 0.00 C ATOM 260 C ILE A 16 -0.835 -9.297 3.707 1.00 0.00 C ATOM 261 O ILE A 16 -0.893 -10.491 3.838 1.00 0.00 O ATOM 262 CB ILE A 16 -2.107 -7.746 5.227 1.00 0.00 C ATOM 263 CG1 ILE A 16 -2.459 -6.695 4.173 1.00 0.00 C ATOM 264 CG2 ILE A 16 -2.059 -7.084 6.605 1.00 0.00 C ATOM 265 CD1 ILE A 16 -3.939 -6.327 4.298 1.00 0.00 C ATOM 0 H ILE A 16 -0.235 -6.411 4.280 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.414 -9.001 5.752 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.869 -8.525 5.216 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -1.840 -5.808 4.307 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.252 -7.081 3.175 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -3.025 -6.630 6.824 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.831 -7.835 7.362 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.287 -6.315 6.612 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -4.192 -5.578 3.548 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -4.549 -7.217 4.143 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -4.131 -5.924 5.292 1.00 0.00 H new ATOM 277 N HIS A 17 -0.833 -8.762 2.526 1.00 0.00 N ATOM 278 CA HIS A 17 -0.905 -9.651 1.337 1.00 0.00 C ATOM 279 C HIS A 17 0.094 -10.790 1.493 1.00 0.00 C ATOM 280 O HIS A 17 -0.239 -11.946 1.338 1.00 0.00 O ATOM 281 CB HIS A 17 -0.512 -8.777 0.163 1.00 0.00 C ATOM 282 CG HIS A 17 -1.681 -7.929 -0.255 1.00 0.00 C ATOM 283 ND1 HIS A 17 -1.791 -7.399 -1.530 1.00 0.00 N ATOM 284 CD2 HIS A 17 -2.801 -7.511 0.422 1.00 0.00 C ATOM 285 CE1 HIS A 17 -2.939 -6.699 -1.582 1.00 0.00 C ATOM 286 NE2 HIS A 17 -3.594 -6.734 -0.418 1.00 0.00 N ATOM 0 H HIS A 17 -0.785 -7.762 2.330 1.00 0.00 H new ATOM 0 HA HIS A 17 -1.894 -10.089 1.206 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.330 -8.142 0.437 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.185 -9.398 -0.671 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -3.031 -7.749 1.450 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -3.288 -6.173 -2.458 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -4.483 -6.288 -0.193 1.00 0.00 H new ATOM 294 N ARG A 18 1.318 -10.476 1.807 1.00 0.00 N ATOM 295 CA ARG A 18 2.324 -11.551 1.985 1.00 0.00 C ATOM 296 C ARG A 18 2.027 -12.294 3.277 1.00 0.00 C ATOM 297 O ARG A 18 2.034 -13.508 3.326 1.00 0.00 O ATOM 298 CB ARG A 18 3.672 -10.835 2.060 1.00 0.00 C ATOM 299 CG ARG A 18 4.788 -11.798 1.650 1.00 0.00 C ATOM 300 CD ARG A 18 6.139 -11.240 2.104 1.00 0.00 C ATOM 301 NE ARG A 18 6.150 -11.418 3.583 1.00 0.00 N ATOM 302 CZ ARG A 18 7.135 -10.937 4.291 1.00 0.00 C ATOM 303 NH1 ARG A 18 7.319 -9.646 4.357 1.00 0.00 N ATOM 304 NH2 ARG A 18 7.935 -11.744 4.931 1.00 0.00 N ATOM 0 H ARG A 18 1.662 -9.526 1.947 1.00 0.00 H new ATOM 0 HA ARG A 18 2.315 -12.282 1.176 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.670 -9.964 1.404 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.846 -10.471 3.073 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.619 -12.778 2.097 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.785 -11.936 0.569 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.965 -11.775 1.636 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.244 -10.190 1.832 1.00 0.00 H new ATOM 0 HE ARG A 18 5.387 -11.916 4.042 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.693 -9.015 3.856 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.088 -9.268 4.910 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.791 -12.752 4.878 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.705 -11.367 5.484 1.00 0.00 H new ATOM 318 N LEU A 19 1.734 -11.574 4.319 1.00 0.00 N ATOM 319 CA LEU A 19 1.401 -12.245 5.596 1.00 0.00 C ATOM 320 C LEU A 19 0.131 -13.069 5.397 1.00 0.00 C ATOM 321 O LEU A 19 -0.185 -13.941 6.182 1.00 0.00 O ATOM 322 CB LEU A 19 1.164 -11.114 6.598 1.00 0.00 C ATOM 323 CG LEU A 19 1.474 -11.610 8.010 1.00 0.00 C ATOM 324 CD1 LEU A 19 0.546 -12.773 8.360 1.00 0.00 C ATOM 325 CD2 LEU A 19 2.928 -12.081 8.075 1.00 0.00 C ATOM 0 H LEU A 19 1.711 -10.554 4.340 1.00 0.00 H new ATOM 0 HA LEU A 19 2.185 -12.917 5.944 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.796 -10.260 6.354 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.130 -10.773 6.540 1.00 0.00 H new ATOM 0 HG LEU A 19 1.321 -10.798 8.721 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.768 -13.126 9.367 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.490 -12.438 8.313 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.697 -13.586 7.650 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.151 -12.435 9.081 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.080 -12.892 7.363 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.591 -11.252 7.827 1.00 0.00 H new ATOM 337 N VAL A 20 -0.608 -12.796 4.348 1.00 0.00 N ATOM 338 CA VAL A 20 -1.864 -13.574 4.117 1.00 0.00 C ATOM 339 C VAL A 20 -1.679 -14.572 2.968 1.00 0.00 C ATOM 340 O VAL A 20 -2.145 -15.694 3.027 1.00 0.00 O ATOM 341 CB VAL A 20 -2.943 -12.524 3.810 1.00 0.00 C ATOM 342 CG1 VAL A 20 -3.169 -12.413 2.305 1.00 0.00 C ATOM 343 CG2 VAL A 20 -4.252 -12.937 4.486 1.00 0.00 C ATOM 0 H VAL A 20 -0.400 -12.080 3.652 1.00 0.00 H new ATOM 0 HA VAL A 20 -2.145 -14.175 4.982 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.612 -11.557 4.189 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.936 -11.665 2.107 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.240 -12.117 1.818 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.493 -13.377 1.914 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.022 -12.196 4.272 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.568 -13.908 4.105 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.100 -13.002 5.563 1.00 0.00 H new ATOM 353 N THR A 21 -1.003 -14.177 1.930 1.00 0.00 N ATOM 354 CA THR A 21 -0.787 -15.105 0.785 1.00 0.00 C ATOM 355 C THR A 21 0.017 -16.328 1.236 1.00 0.00 C ATOM 356 O THR A 21 0.153 -17.294 0.511 1.00 0.00 O ATOM 357 CB THR A 21 0.003 -14.291 -0.241 1.00 0.00 C ATOM 358 OG1 THR A 21 -0.864 -13.357 -0.869 1.00 0.00 O ATOM 359 CG2 THR A 21 0.594 -15.229 -1.293 1.00 0.00 C ATOM 0 H THR A 21 -0.589 -13.251 1.823 1.00 0.00 H new ATOM 0 HA THR A 21 -1.725 -15.478 0.374 1.00 0.00 H new ATOM 0 HB THR A 21 0.811 -13.758 0.261 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.939 -12.554 -0.312 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.157 -14.648 -2.024 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.258 -15.945 -0.810 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.211 -15.764 -1.797 1.00 0.00 H new ATOM 367 N GLY A 22 0.552 -16.297 2.427 1.00 0.00 N ATOM 368 CA GLY A 22 1.345 -17.461 2.918 1.00 0.00 C ATOM 369 C GLY A 22 2.208 -17.028 4.105 1.00 0.00 C ATOM 370 O GLY A 22 1.664 -16.880 5.186 1.00 0.00 O ATOM 371 OXT GLY A 22 3.400 -16.851 3.911 1.00 0.00 O ATOM 0 H GLY A 22 0.474 -15.517 3.080 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.677 -18.269 3.216 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.976 -17.848 2.118 1.00 0.00 H new