USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 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= -0.374 X(o=-0.37,f=-0.11) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.0135 X(o=-0.013,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 144 N ILE A 9 -2.981 3.053 4.266 1.00 0.00 N ATOM 145 CA ILE A 9 -2.587 2.077 3.266 1.00 0.00 C ATOM 146 C ILE A 9 -1.558 1.120 3.873 1.00 0.00 C ATOM 147 O ILE A 9 -1.002 0.274 3.173 1.00 0.00 O ATOM 148 CB ILE A 9 -2.101 2.776 1.996 1.00 0.00 C ATOM 149 CG1 ILE A 9 -2.922 2.338 0.781 1.00 0.00 C ATOM 150 CG2 ILE A 9 -0.602 2.554 1.786 1.00 0.00 C ATOM 151 CD1 ILE A 9 -2.627 0.881 0.418 1.00 0.00 C ATOM 0 HA ILE A 9 -3.444 1.476 2.962 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.253 3.849 2.117 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.985 2.456 0.994 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.694 2.982 -0.068 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -0.283 3.062 0.876 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.052 2.955 2.637 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -0.402 1.486 1.695 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.223 0.594 -0.448 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.568 0.772 0.183 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.879 0.238 1.261 1.00 0.00 H new ATOM 163 N VAL A 10 -1.335 1.285 5.168 1.00 0.00 N ATOM 164 CA VAL A 10 -0.382 0.447 5.876 1.00 0.00 C ATOM 165 C VAL A 10 -1.035 -0.898 6.199 1.00 0.00 C ATOM 166 O VAL A 10 -0.447 -1.951 5.960 1.00 0.00 O ATOM 167 CB VAL A 10 0.133 1.175 7.119 1.00 0.00 C ATOM 168 CG1 VAL A 10 0.862 0.211 8.057 1.00 0.00 C ATOM 169 CG2 VAL A 10 1.035 2.350 6.732 1.00 0.00 C ATOM 0 H VAL A 10 -1.798 1.987 5.746 1.00 0.00 H new ATOM 0 HA VAL A 10 0.488 0.245 5.251 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.729 1.575 7.653 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.218 0.754 8.932 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.178 -0.577 8.372 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.710 -0.232 7.536 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.388 2.850 7.634 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.889 1.981 6.164 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.471 3.056 6.122 1.00 0.00 H new ATOM 179 N HIS A 11 -2.243 -0.819 6.739 1.00 0.00 N ATOM 180 CA HIS A 11 -2.983 -2.017 7.098 1.00 0.00 C ATOM 181 C HIS A 11 -3.327 -2.806 5.833 1.00 0.00 C ATOM 182 O HIS A 11 -3.425 -4.031 5.869 1.00 0.00 O ATOM 183 CB HIS A 11 -4.216 -1.665 7.932 1.00 0.00 C ATOM 184 CG HIS A 11 -3.952 -0.659 9.026 1.00 0.00 C ATOM 185 ND1 HIS A 11 -4.951 0.113 9.592 1.00 0.00 N ATOM 186 CD2 HIS A 11 -2.792 -0.310 9.654 1.00 0.00 C ATOM 187 CE1 HIS A 11 -4.405 0.891 10.517 1.00 0.00 C ATOM 188 NE2 HIS A 11 -3.067 0.627 10.553 1.00 0.00 N ATOM 0 H HIS A 11 -2.728 0.057 6.937 1.00 0.00 H new ATOM 0 HA HIS A 11 -2.363 -2.657 7.726 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -4.989 -1.273 7.271 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.612 -2.577 8.379 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.816 -0.726 9.454 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -4.928 1.607 11.133 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -2.389 1.076 11.169 1.00 0.00 H new ATOM 196 N VAL A 12 -3.500 -2.070 4.745 1.00 0.00 N ATOM 197 CA VAL A 12 -3.831 -2.686 3.471 1.00 0.00 C ATOM 198 C VAL A 12 -2.618 -3.461 2.953 1.00 0.00 C ATOM 199 O VAL A 12 -2.657 -4.687 2.850 1.00 0.00 O ATOM 200 CB VAL A 12 -4.325 -1.622 2.489 1.00 0.00 C ATOM 201 CG1 VAL A 12 -5.032 -2.265 1.294 1.00 0.00 C ATOM 202 CG2 VAL A 12 -5.236 -0.611 3.187 1.00 0.00 C ATOM 0 H VAL A 12 -3.417 -1.054 4.719 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.645 -3.401 3.592 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.455 -1.084 2.113 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.373 -1.487 0.611 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.339 -2.926 0.774 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.888 -2.841 1.645 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.573 0.134 2.466 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.100 -1.128 3.605 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.686 -0.118 3.988 1.00 0.00 H new ATOM 212 N GLY A 13 -1.568 -2.714 2.640 1.00 0.00 N ATOM 213 CA GLY A 13 -0.346 -3.317 2.137 1.00 0.00 C ATOM 214 C GLY A 13 0.054 -4.532 2.975 1.00 0.00 C ATOM 215 O GLY A 13 0.502 -5.543 2.436 1.00 0.00 O ATOM 0 H GLY A 13 -1.539 -1.698 2.725 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.486 -3.618 1.099 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.458 -2.581 2.150 1.00 0.00 H new ATOM 219 N LYS A 14 -0.122 -4.394 4.282 1.00 0.00 N ATOM 220 CA LYS A 14 0.215 -5.467 5.200 1.00 0.00 C ATOM 221 C LYS A 14 -0.747 -6.638 4.984 1.00 0.00 C ATOM 222 O LYS A 14 -0.350 -7.798 5.081 1.00 0.00 O ATOM 223 CB LYS A 14 0.242 -4.952 6.640 1.00 0.00 C ATOM 224 CG LYS A 14 1.557 -4.230 6.940 1.00 0.00 C ATOM 225 CD LYS A 14 1.395 -3.257 8.108 1.00 0.00 C ATOM 226 CE LYS A 14 2.729 -2.600 8.465 1.00 0.00 C ATOM 227 NZ LYS A 14 3.550 -3.509 9.296 1.00 0.00 N ATOM 0 H LYS A 14 -0.494 -3.554 4.726 1.00 0.00 H new ATOM 0 HA LYS A 14 1.220 -5.838 5.000 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.595 -4.273 6.803 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.115 -5.786 7.331 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.331 -4.960 7.175 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.889 -3.688 6.054 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.666 -2.490 7.848 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.003 -3.788 8.976 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.270 -2.343 7.554 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.550 -1.669 9.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.452 -3.047 9.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.039 -3.733 10.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.737 -4.387 8.770 1.00 0.00 H new ATOM 240 N THR A 15 -1.992 -6.293 4.694 1.00 0.00 N ATOM 241 CA THR A 15 -3.014 -7.301 4.463 1.00 0.00 C ATOM 242 C THR A 15 -2.606 -8.219 3.310 1.00 0.00 C ATOM 243 O THR A 15 -2.481 -9.429 3.490 1.00 0.00 O ATOM 244 CB THR A 15 -4.343 -6.581 4.225 1.00 0.00 C ATOM 245 OG1 THR A 15 -5.290 -7.347 4.965 1.00 0.00 O ATOM 246 CG2 THR A 15 -4.820 -6.697 2.776 1.00 0.00 C ATOM 0 H THR A 15 -2.317 -5.330 4.613 1.00 0.00 H new ATOM 0 HA THR A 15 -3.131 -7.952 5.330 1.00 0.00 H new ATOM 0 HB THR A 15 -4.238 -5.529 4.489 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.180 -6.949 4.868 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.767 -6.169 2.661 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.076 -6.257 2.112 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.957 -7.748 2.521 1.00 0.00 H new ATOM 254 N ILE A 16 -2.409 -7.608 2.151 1.00 0.00 N ATOM 255 CA ILE A 16 -2.016 -8.357 0.968 1.00 0.00 C ATOM 256 C ILE A 16 -0.820 -9.247 1.307 1.00 0.00 C ATOM 257 O ILE A 16 -0.876 -10.464 1.130 1.00 0.00 O ATOM 258 CB ILE A 16 -1.765 -7.409 -0.206 1.00 0.00 C ATOM 259 CG1 ILE A 16 -2.878 -6.364 -0.316 1.00 0.00 C ATOM 260 CG2 ILE A 16 -1.580 -8.188 -1.510 1.00 0.00 C ATOM 261 CD1 ILE A 16 -2.435 -5.027 0.282 1.00 0.00 C ATOM 0 H ILE A 16 -2.514 -6.604 2.005 1.00 0.00 H new ATOM 0 HA ILE A 16 -2.823 -9.017 0.649 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.836 -6.871 -0.017 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -3.150 -6.226 -1.362 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -3.769 -6.720 0.201 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.403 -7.490 -2.329 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.727 -8.860 -1.415 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -2.478 -8.770 -1.717 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -3.244 -4.302 0.191 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -2.187 -5.164 1.334 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.558 -4.662 -0.253 1.00 0.00 H new ATOM 273 N HIS A 17 0.237 -8.607 1.788 1.00 0.00 N ATOM 274 CA HIS A 17 1.445 -9.326 2.152 1.00 0.00 C ATOM 275 C HIS A 17 1.109 -10.405 3.183 1.00 0.00 C ATOM 276 O HIS A 17 1.886 -11.336 3.389 1.00 0.00 O ATOM 277 CB HIS A 17 2.527 -8.360 2.637 1.00 0.00 C ATOM 278 CG HIS A 17 2.887 -7.287 1.637 1.00 0.00 C ATOM 279 ND1 HIS A 17 3.396 -6.055 2.008 1.00 0.00 N ATOM 280 CD2 HIS A 17 2.805 -7.276 0.275 1.00 0.00 C ATOM 281 CE1 HIS A 17 3.607 -5.341 0.912 1.00 0.00 C ATOM 282 NE2 HIS A 17 3.240 -6.099 -0.161 1.00 0.00 N ATOM 0 H HIS A 17 0.281 -7.598 1.934 1.00 0.00 H new ATOM 0 HA HIS A 17 1.853 -9.826 1.274 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.189 -7.885 3.558 1.00 0.00 H new ATOM 0 HB3 HIS A 17 3.424 -8.929 2.882 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.447 -8.086 -0.343 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.000 -4.336 0.875 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.291 -5.810 -1.138 1.00 0.00 H new ATOM 290 N ARG A 18 -0.051 -10.245 3.803 1.00 0.00 N ATOM 291 CA ARG A 18 -0.500 -11.194 4.808 1.00 0.00 C ATOM 292 C ARG A 18 -1.163 -12.401 4.140 1.00 0.00 C ATOM 293 O ARG A 18 -1.189 -13.492 4.707 1.00 0.00 O ATOM 294 CB ARG A 18 -1.493 -10.545 5.774 1.00 0.00 C ATOM 295 CG ARG A 18 -0.996 -10.641 7.218 1.00 0.00 C ATOM 296 CD ARG A 18 -1.490 -9.454 8.048 1.00 0.00 C ATOM 297 NE ARG A 18 -0.670 -9.318 9.273 1.00 0.00 N ATOM 298 CZ ARG A 18 -1.049 -8.615 10.361 1.00 0.00 C ATOM 299 NH1 ARG A 18 -2.239 -7.978 10.386 1.00 0.00 N ATOM 300 NH2 ARG A 18 -0.238 -8.559 11.401 1.00 0.00 N ATOM 0 H ARG A 18 -0.694 -9.472 3.629 1.00 0.00 H new ATOM 0 HA ARG A 18 0.375 -11.521 5.370 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.637 -9.499 5.504 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.463 -11.034 5.686 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.344 -11.572 7.665 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.094 -10.670 7.230 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.433 -8.539 7.459 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.537 -9.597 8.315 1.00 0.00 H new ATOM 0 HE ARG A 18 0.237 -9.784 9.296 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.860 -8.026 9.578 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.517 -7.449 11.213 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.660 -9.043 11.374 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -0.509 -8.032 12.231 1.00 0.00 H new ATOM 313 N LEU A 19 -1.682 -12.163 2.944 1.00 0.00 N ATOM 314 CA LEU A 19 -2.344 -13.217 2.193 1.00 0.00 C ATOM 315 C LEU A 19 -1.553 -13.497 0.914 1.00 0.00 C ATOM 316 O LEU A 19 -1.984 -14.286 0.074 1.00 0.00 O ATOM 317 CB LEU A 19 -3.810 -12.857 1.944 1.00 0.00 C ATOM 318 CG LEU A 19 -4.844 -13.721 2.670 1.00 0.00 C ATOM 319 CD1 LEU A 19 -5.242 -13.093 4.007 1.00 0.00 C ATOM 320 CD2 LEU A 19 -6.059 -13.987 1.778 1.00 0.00 C ATOM 0 H LEU A 19 -1.658 -11.257 2.477 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.361 -14.143 2.768 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.963 -11.818 2.237 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.002 -12.918 0.873 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.388 -14.686 2.891 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -5.978 -13.727 4.502 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.360 -12.997 4.641 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -5.672 -12.107 3.832 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.779 -14.603 2.317 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.525 -13.040 1.505 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.740 -14.508 0.875 1.00 0.00 H new ATOM 332 N VAL A 20 -0.411 -12.836 0.804 1.00 0.00 N ATOM 333 CA VAL A 20 0.444 -13.005 -0.359 1.00 0.00 C ATOM 334 C VAL A 20 0.693 -14.496 -0.592 1.00 0.00 C ATOM 335 O VAL A 20 0.419 -15.013 -1.673 1.00 0.00 O ATOM 336 CB VAL A 20 1.735 -12.203 -0.180 1.00 0.00 C ATOM 337 CG1 VAL A 20 2.429 -12.569 1.134 1.00 0.00 C ATOM 338 CG2 VAL A 20 2.674 -12.405 -1.371 1.00 0.00 C ATOM 0 H VAL A 20 -0.057 -12.182 1.502 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.044 -12.615 -1.252 1.00 0.00 H new ATOM 0 HB VAL A 20 1.471 -11.146 -0.137 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.344 -11.985 1.237 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.764 -12.352 1.970 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.675 -13.631 1.132 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.584 -11.825 -1.219 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.928 -13.461 -1.459 1.00 0.00 H new ATOM 0 HG23 VAL A 20 2.180 -12.073 -2.284 1.00 0.00 H new