USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 108 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=-0.00689 X(o=-0.0069,f=-0.0069) USER MOD Single : A 14 LYS NZ :NH3+ -163:sc=-0.00241 (180deg=-0.161) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.0183 X(o=-0.018,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 144 N ILE A 9 -3.047 2.913 3.877 1.00 0.00 N ATOM 145 CA ILE A 9 -2.433 2.097 2.844 1.00 0.00 C ATOM 146 C ILE A 9 -1.393 1.173 3.480 1.00 0.00 C ATOM 147 O ILE A 9 -0.869 0.275 2.821 1.00 0.00 O ATOM 148 CB ILE A 9 -1.870 2.980 1.728 1.00 0.00 C ATOM 149 CG1 ILE A 9 -2.362 2.511 0.357 1.00 0.00 C ATOM 150 CG2 ILE A 9 -0.343 3.044 1.797 1.00 0.00 C ATOM 151 CD1 ILE A 9 -2.106 1.015 0.164 1.00 0.00 C ATOM 0 HA ILE A 9 -3.179 1.459 2.370 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.242 3.994 1.875 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.428 2.717 0.260 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.856 3.074 -0.427 1.00 0.00 H new ATOM 0 HG21 ILE A 9 0.031 3.678 0.993 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.039 3.459 2.758 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.068 2.040 1.689 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -2.465 0.708 -0.818 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.037 0.816 0.238 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.633 0.453 0.935 1.00 0.00 H new ATOM 163 N VAL A 10 -1.125 1.424 4.753 1.00 0.00 N ATOM 164 CA VAL A 10 -0.158 0.624 5.486 1.00 0.00 C ATOM 165 C VAL A 10 -0.811 -0.690 5.917 1.00 0.00 C ATOM 166 O VAL A 10 -0.221 -1.759 5.765 1.00 0.00 O ATOM 167 CB VAL A 10 0.402 1.428 6.661 1.00 0.00 C ATOM 168 CG1 VAL A 10 1.009 0.503 7.718 1.00 0.00 C ATOM 169 CG2 VAL A 10 1.426 2.460 6.182 1.00 0.00 C ATOM 0 H VAL A 10 -1.560 2.170 5.296 1.00 0.00 H new ATOM 0 HA VAL A 10 0.690 0.371 4.849 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.425 1.967 7.122 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.400 1.100 8.542 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.242 -0.175 8.092 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.819 -0.076 7.273 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.808 3.017 7.037 1.00 0.00 H new ATOM 0 HG22 VAL A 10 2.250 1.950 5.683 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.950 3.148 5.484 1.00 0.00 H new ATOM 179 N HIS A 11 -2.019 -0.568 6.447 1.00 0.00 N ATOM 180 CA HIS A 11 -2.759 -1.733 6.902 1.00 0.00 C ATOM 181 C HIS A 11 -3.174 -2.580 5.697 1.00 0.00 C ATOM 182 O HIS A 11 -3.263 -3.803 5.795 1.00 0.00 O ATOM 183 CB HIS A 11 -3.946 -1.318 7.771 1.00 0.00 C ATOM 184 CG HIS A 11 -3.585 -0.375 8.895 1.00 0.00 C ATOM 185 ND1 HIS A 11 -2.602 -0.662 9.827 1.00 0.00 N ATOM 186 CD2 HIS A 11 -4.084 0.850 9.226 1.00 0.00 C ATOM 187 CE1 HIS A 11 -2.522 0.353 10.676 1.00 0.00 C ATOM 188 NE2 HIS A 11 -3.442 1.288 10.302 1.00 0.00 N ATOM 0 H HIS A 11 -2.504 0.320 6.572 1.00 0.00 H new ATOM 0 HA HIS A 11 -2.120 -2.350 7.534 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -4.697 -0.843 7.139 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.404 -2.212 8.194 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.869 1.375 8.702 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -1.847 0.427 11.516 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -3.609 2.178 10.772 1.00 0.00 H new ATOM 196 N VAL A 12 -3.416 -1.896 4.589 1.00 0.00 N ATOM 197 CA VAL A 12 -3.819 -2.570 3.367 1.00 0.00 C ATOM 198 C VAL A 12 -2.635 -3.367 2.814 1.00 0.00 C ATOM 199 O VAL A 12 -2.676 -4.596 2.771 1.00 0.00 O ATOM 200 CB VAL A 12 -4.374 -1.553 2.367 1.00 0.00 C ATOM 201 CG1 VAL A 12 -5.131 -2.253 1.237 1.00 0.00 C ATOM 202 CG2 VAL A 12 -5.263 -0.524 3.067 1.00 0.00 C ATOM 0 H VAL A 12 -3.341 -0.882 4.512 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.622 -3.279 3.569 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.530 -1.022 1.927 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.515 -1.508 0.540 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.456 -2.928 0.711 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.962 -2.822 1.654 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.644 0.187 2.334 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.099 -1.032 3.548 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.681 0.008 3.819 1.00 0.00 H new ATOM 212 N GLY A 13 -1.610 -2.635 2.405 1.00 0.00 N ATOM 213 CA GLY A 13 -0.417 -3.258 1.857 1.00 0.00 C ATOM 214 C GLY A 13 0.038 -4.432 2.727 1.00 0.00 C ATOM 215 O GLY A 13 0.456 -5.467 2.211 1.00 0.00 O ATOM 0 H GLY A 13 -1.581 -1.616 2.442 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.618 -3.608 0.844 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.383 -2.521 1.787 1.00 0.00 H new ATOM 219 N LYS A 14 -0.059 -4.230 4.033 1.00 0.00 N ATOM 220 CA LYS A 14 0.338 -5.258 4.981 1.00 0.00 C ATOM 221 C LYS A 14 -0.629 -6.440 4.878 1.00 0.00 C ATOM 222 O LYS A 14 -0.220 -7.593 5.006 1.00 0.00 O ATOM 223 CB LYS A 14 0.446 -4.674 6.391 1.00 0.00 C ATOM 224 CG LYS A 14 1.816 -4.029 6.613 1.00 0.00 C ATOM 225 CD LYS A 14 1.766 -3.018 7.760 1.00 0.00 C ATOM 226 CE LYS A 14 3.159 -2.788 8.349 1.00 0.00 C ATOM 227 NZ LYS A 14 3.574 -3.949 9.169 1.00 0.00 N ATOM 0 H LYS A 14 -0.407 -3.370 4.457 1.00 0.00 H new ATOM 0 HA LYS A 14 1.332 -5.635 4.740 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.338 -3.932 6.542 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.287 -5.461 7.128 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.553 -4.800 6.835 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.140 -3.532 5.699 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.359 -2.073 7.399 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.093 -3.378 8.538 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.878 -2.627 7.546 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.157 -1.886 8.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.367 -3.674 9.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.774 -4.264 9.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.873 -4.726 8.545 1.00 0.00 H new ATOM 240 N THR A 15 -1.891 -6.113 4.647 1.00 0.00 N ATOM 241 CA THR A 15 -2.919 -7.133 4.526 1.00 0.00 C ATOM 242 C THR A 15 -2.575 -8.104 3.394 1.00 0.00 C ATOM 243 O THR A 15 -2.432 -9.304 3.623 1.00 0.00 O ATOM 244 CB THR A 15 -4.263 -6.430 4.333 1.00 0.00 C ATOM 245 OG1 THR A 15 -5.160 -7.161 5.165 1.00 0.00 O ATOM 246 CG2 THR A 15 -4.827 -6.616 2.923 1.00 0.00 C ATOM 0 H THR A 15 -2.226 -5.155 4.540 1.00 0.00 H new ATOM 0 HA THR A 15 -2.980 -7.741 5.429 1.00 0.00 H new ATOM 0 HB THR A 15 -4.147 -5.366 4.539 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.057 -6.771 5.102 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.782 -6.096 2.842 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.128 -6.206 2.194 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.974 -7.678 2.727 1.00 0.00 H new ATOM 254 N ILE A 16 -2.452 -7.548 2.198 1.00 0.00 N ATOM 255 CA ILE A 16 -2.128 -8.350 1.029 1.00 0.00 C ATOM 256 C ILE A 16 -0.909 -9.222 1.338 1.00 0.00 C ATOM 257 O ILE A 16 -0.972 -10.445 1.224 1.00 0.00 O ATOM 258 CB ILE A 16 -1.949 -7.458 -0.200 1.00 0.00 C ATOM 259 CG1 ILE A 16 -3.069 -6.418 -0.290 1.00 0.00 C ATOM 260 CG2 ILE A 16 -1.843 -8.297 -1.475 1.00 0.00 C ATOM 261 CD1 ILE A 16 -2.593 -5.055 0.214 1.00 0.00 C ATOM 0 H ILE A 16 -2.571 -6.552 2.012 1.00 0.00 H new ATOM 0 HA ILE A 16 -2.951 -9.023 0.788 1.00 0.00 H new ATOM 0 HB ILE A 16 -1.011 -6.913 -0.094 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -3.406 -6.330 -1.323 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -3.925 -6.748 0.298 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.716 -7.639 -2.334 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.985 -8.965 -1.400 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -2.752 -8.886 -1.600 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -3.408 -4.335 0.139 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -2.279 -5.141 1.254 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.752 -4.716 -0.392 1.00 0.00 H new ATOM 273 N HIS A 17 0.172 -8.559 1.722 1.00 0.00 N ATOM 274 CA HIS A 17 1.403 -9.258 2.047 1.00 0.00 C ATOM 275 C HIS A 17 1.133 -10.288 3.146 1.00 0.00 C ATOM 276 O HIS A 17 1.925 -11.207 3.349 1.00 0.00 O ATOM 277 CB HIS A 17 2.507 -8.268 2.422 1.00 0.00 C ATOM 278 CG HIS A 17 2.804 -7.244 1.352 1.00 0.00 C ATOM 279 ND1 HIS A 17 3.326 -5.994 1.633 1.00 0.00 N ATOM 280 CD2 HIS A 17 2.646 -7.300 -0.002 1.00 0.00 C ATOM 281 CE1 HIS A 17 3.472 -5.335 0.493 1.00 0.00 C ATOM 282 NE2 HIS A 17 3.049 -6.145 -0.519 1.00 0.00 N ATOM 0 H HIS A 17 0.221 -7.544 1.815 1.00 0.00 H new ATOM 0 HA HIS A 17 1.761 -9.798 1.170 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.220 -7.750 3.337 1.00 0.00 H new ATOM 0 HB3 HIS A 17 3.419 -8.823 2.642 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.259 -8.141 -0.559 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.858 -4.332 0.384 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.043 -5.904 -1.510 1.00 0.00 H new ATOM 290 N ARG A 18 0.012 -10.100 3.827 1.00 0.00 N ATOM 291 CA ARG A 18 -0.373 -11.002 4.900 1.00 0.00 C ATOM 292 C ARG A 18 -1.070 -12.238 4.330 1.00 0.00 C ATOM 293 O ARG A 18 -1.060 -13.301 4.948 1.00 0.00 O ATOM 294 CB ARG A 18 -1.308 -10.309 5.892 1.00 0.00 C ATOM 295 CG ARG A 18 -0.727 -10.341 7.308 1.00 0.00 C ATOM 296 CD ARG A 18 -1.434 -9.330 8.214 1.00 0.00 C ATOM 297 NE ARG A 18 -1.022 -9.537 9.619 1.00 0.00 N ATOM 298 CZ ARG A 18 -1.465 -10.548 10.398 1.00 0.00 C ATOM 299 NH1 ARG A 18 -2.340 -11.454 9.912 1.00 0.00 N ATOM 300 NH2 ARG A 18 -1.031 -10.635 11.641 1.00 0.00 N ATOM 0 H ARG A 18 -0.642 -9.336 3.657 1.00 0.00 H new ATOM 0 HA ARG A 18 0.535 -11.302 5.423 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.469 -9.276 5.584 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.281 -10.800 5.883 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.830 -11.343 7.725 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.340 -10.119 7.272 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.190 -8.315 7.900 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.515 -9.441 8.123 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.362 -8.875 10.026 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.671 -11.378 8.950 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.670 -12.214 10.507 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -0.371 -9.945 12.000 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -1.355 -11.392 12.243 1.00 0.00 H new ATOM 313 N LEU A 19 -1.659 -12.058 3.156 1.00 0.00 N ATOM 314 CA LEU A 19 -2.360 -13.146 2.497 1.00 0.00 C ATOM 315 C LEU A 19 -1.642 -13.490 1.189 1.00 0.00 C ATOM 316 O LEU A 19 -2.116 -14.324 0.418 1.00 0.00 O ATOM 317 CB LEU A 19 -3.838 -12.798 2.313 1.00 0.00 C ATOM 318 CG LEU A 19 -4.818 -13.522 3.238 1.00 0.00 C ATOM 319 CD1 LEU A 19 -6.227 -12.938 3.112 1.00 0.00 C ATOM 320 CD2 LEU A 19 -4.798 -15.031 2.983 1.00 0.00 C ATOM 0 H LEU A 19 -1.665 -11.175 2.645 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.342 -14.042 3.117 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.959 -11.724 2.457 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.116 -13.014 1.281 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.496 -13.364 4.267 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.903 -13.471 3.780 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.209 -11.882 3.381 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.574 -13.044 2.084 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.503 -15.523 3.653 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.081 -15.229 1.949 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.795 -15.417 3.165 1.00 0.00 H new ATOM 332 N VAL A 20 -0.513 -12.831 0.980 1.00 0.00 N ATOM 333 CA VAL A 20 0.275 -13.057 -0.220 1.00 0.00 C ATOM 334 C VAL A 20 0.507 -14.559 -0.397 1.00 0.00 C ATOM 335 O VAL A 20 0.172 -15.123 -1.437 1.00 0.00 O ATOM 336 CB VAL A 20 1.577 -12.256 -0.150 1.00 0.00 C ATOM 337 CG1 VAL A 20 2.341 -12.563 1.139 1.00 0.00 C ATOM 338 CG2 VAL A 20 2.448 -12.518 -1.380 1.00 0.00 C ATOM 0 H VAL A 20 -0.124 -12.140 1.621 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.261 -12.704 -1.101 1.00 0.00 H new ATOM 0 HB VAL A 20 1.319 -11.197 -0.142 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.262 -11.981 1.163 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.724 -12.302 1.999 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.582 -13.625 1.175 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.367 -11.937 -1.305 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.693 -13.579 -1.433 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.906 -12.225 -2.279 1.00 0.00 H new