USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 99 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -167:sc= -0.0177 (180deg=-0.181) USER MOD ----------------------------------------------------------------- ATOM 140 N LEU A 8 4.401 1.152 2.332 1.00 0.00 N ATOM 141 CA LEU A 8 3.557 2.285 2.668 1.00 0.00 C ATOM 142 C LEU A 8 2.378 2.340 1.704 1.00 0.00 C ATOM 143 O LEU A 8 1.214 2.332 2.118 1.00 0.00 O ATOM 144 CB LEU A 8 4.380 3.586 2.585 1.00 0.00 C ATOM 145 CG LEU A 8 3.658 4.895 2.934 1.00 0.00 C ATOM 146 CD1 LEU A 8 3.180 4.888 4.376 1.00 0.00 C ATOM 147 CD2 LEU A 8 4.570 6.084 2.682 1.00 0.00 C ATOM 0 HA LEU A 8 3.179 2.175 3.684 1.00 0.00 H new ATOM 0 HB2 LEU A 8 5.238 3.486 3.249 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.770 3.675 1.571 1.00 0.00 H new ATOM 0 HG LEU A 8 2.783 4.982 2.290 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.672 5.827 4.596 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.489 4.058 4.526 1.00 0.00 H new ATOM 0 HD13 LEU A 8 4.035 4.773 5.042 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.045 7.005 2.934 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.463 5.995 3.300 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.857 6.106 1.631 1.00 0.00 H new ATOM 159 N GLY A 9 2.702 2.322 0.421 1.00 0.00 N ATOM 160 CA GLY A 9 1.716 2.419 -0.632 1.00 0.00 C ATOM 161 C GLY A 9 0.712 1.300 -0.607 1.00 0.00 C ATOM 162 O GLY A 9 -0.455 1.522 -0.894 1.00 0.00 O ATOM 0 H GLY A 9 3.661 2.239 0.084 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.192 3.371 -0.544 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.223 2.422 -1.597 1.00 0.00 H new ATOM 166 N LYS A 10 1.164 0.104 -0.247 1.00 0.00 N ATOM 167 CA LYS A 10 0.296 -1.062 -0.154 1.00 0.00 C ATOM 168 C LYS A 10 -0.868 -0.806 0.810 1.00 0.00 C ATOM 169 O LYS A 10 -2.017 -1.054 0.476 1.00 0.00 O ATOM 170 CB LYS A 10 1.096 -2.301 0.277 1.00 0.00 C ATOM 171 CG LYS A 10 0.282 -3.586 0.315 1.00 0.00 C ATOM 172 CD LYS A 10 1.141 -4.782 0.677 1.00 0.00 C ATOM 173 CE LYS A 10 0.324 -6.061 0.689 1.00 0.00 C ATOM 174 NZ LYS A 10 1.153 -7.249 0.997 1.00 0.00 N1+ ATOM 0 H LYS A 10 2.139 -0.083 -0.012 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.122 -1.250 -1.143 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.934 -2.435 -0.407 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.518 -2.122 1.266 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.525 -3.484 1.040 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.182 -3.752 -0.657 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.958 -4.876 -0.038 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.592 -4.626 1.657 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.473 -5.974 1.427 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.154 -6.195 -0.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.555 -8.100 0.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.898 -7.348 0.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.589 -7.135 1.934 1.00 0.00 H new ATOM 188 N LYS A 11 -0.569 -0.246 1.974 1.00 0.00 N ATOM 189 CA LYS A 11 -1.607 0.037 2.963 1.00 0.00 C ATOM 190 C LYS A 11 -2.512 1.169 2.501 1.00 0.00 C ATOM 191 O LYS A 11 -3.732 1.128 2.692 1.00 0.00 O ATOM 192 CB LYS A 11 -1.012 0.347 4.342 1.00 0.00 C ATOM 193 CG LYS A 11 -0.336 -0.847 5.003 1.00 0.00 C ATOM 194 CD LYS A 11 0.151 -0.527 6.416 1.00 0.00 C ATOM 195 CE LYS A 11 1.307 0.465 6.428 1.00 0.00 C ATOM 196 NZ LYS A 11 2.510 -0.074 5.768 1.00 0.00 N1+ ATOM 0 H LYS A 11 0.374 0.020 2.258 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.210 -0.865 3.060 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.286 1.154 4.241 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.804 0.712 4.996 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.035 -1.682 5.042 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.509 -1.167 4.393 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.677 -0.122 6.998 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.464 -1.449 6.906 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.001 1.383 5.927 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.547 0.728 7.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.327 0.531 5.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.691 -1.039 6.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.362 -0.095 4.739 1.00 0.00 H new ATOM 210 N ILE A 12 -1.922 2.155 1.860 1.00 0.00 N ATOM 211 CA ILE A 12 -2.668 3.292 1.360 1.00 0.00 C ATOM 212 C ILE A 12 -3.619 2.866 0.230 1.00 0.00 C ATOM 213 O ILE A 12 -4.811 3.189 0.256 1.00 0.00 O ATOM 214 CB ILE A 12 -1.723 4.435 0.884 1.00 0.00 C ATOM 215 CG1 ILE A 12 -0.833 4.902 2.052 1.00 0.00 C ATOM 216 CG2 ILE A 12 -2.534 5.608 0.329 1.00 0.00 C ATOM 217 CD1 ILE A 12 0.169 5.981 1.686 1.00 0.00 C ATOM 0 H ILE A 12 -0.920 2.193 1.671 1.00 0.00 H new ATOM 0 HA ILE A 12 -3.265 3.681 2.185 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.086 4.053 0.086 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.472 5.274 2.853 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.293 4.042 2.448 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.856 6.396 0.002 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -3.132 5.269 -0.517 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -3.192 5.995 1.107 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.753 6.249 2.567 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.836 5.609 0.908 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.361 6.860 1.320 1.00 0.00 H new ATOM 229 N ARG A 13 -3.112 2.096 -0.723 1.00 0.00 N ATOM 230 CA ARG A 13 -3.923 1.677 -1.857 1.00 0.00 C ATOM 231 C ARG A 13 -4.958 0.633 -1.442 1.00 0.00 C ATOM 232 O ARG A 13 -6.036 0.552 -2.035 1.00 0.00 O ATOM 233 CB ARG A 13 -3.076 1.169 -3.042 1.00 0.00 C ATOM 234 CG ARG A 13 -2.435 -0.199 -2.853 1.00 0.00 C ATOM 235 CD ARG A 13 -1.717 -0.658 -4.116 1.00 0.00 C ATOM 236 NE ARG A 13 -2.610 -0.664 -5.295 1.00 0.00 N ATOM 237 CZ ARG A 13 -2.528 -1.504 -6.338 1.00 0.00 C ATOM 238 NH1 ARG A 13 -1.697 -2.540 -6.309 1.00 0.00 N1+ ATOM 239 NH2 ARG A 13 -3.315 -1.317 -7.397 1.00 0.00 N ATOM 0 H ARG A 13 -2.152 1.752 -0.734 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.449 2.567 -2.204 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.708 1.135 -3.929 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.288 1.896 -3.240 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.727 -0.159 -2.025 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.200 -0.927 -2.583 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.868 -0.002 -4.308 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.316 -1.660 -3.961 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.355 0.033 -5.317 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.114 -2.703 -5.488 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.642 -3.173 -7.107 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.975 -0.539 -7.411 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.258 -1.952 -8.193 1.00 0.00 H new ATOM 253 N LEU A 14 -4.643 -0.147 -0.419 1.00 0.00 N ATOM 254 CA LEU A 14 -5.573 -1.145 0.084 1.00 0.00 C ATOM 255 C LEU A 14 -6.759 -0.449 0.734 1.00 0.00 C ATOM 256 O LEU A 14 -7.914 -0.860 0.561 1.00 0.00 O ATOM 257 CB LEU A 14 -4.889 -2.075 1.090 1.00 0.00 C ATOM 258 CG LEU A 14 -5.740 -3.225 1.627 1.00 0.00 C ATOM 259 CD1 LEU A 14 -6.142 -4.158 0.508 1.00 0.00 C ATOM 260 CD2 LEU A 14 -4.998 -3.981 2.703 1.00 0.00 C ATOM 0 H LEU A 14 -3.753 -0.108 0.078 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.920 -1.753 -0.752 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.001 -2.496 0.619 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.549 -1.476 1.935 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.644 -2.803 2.065 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.747 -4.970 0.911 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.721 -3.608 -0.234 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.248 -4.570 0.039 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.622 -4.795 3.072 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.075 -4.389 2.291 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.761 -3.305 3.525 1.00 0.00 H new ATOM 272 N ALA A 15 -6.468 0.630 1.448 1.00 0.00 N ATOM 273 CA ALA A 15 -7.493 1.429 2.089 1.00 0.00 C ATOM 274 C ALA A 15 -8.283 2.201 1.040 1.00 0.00 C ATOM 275 O ALA A 15 -9.462 2.507 1.226 1.00 0.00 O ATOM 276 CB ALA A 15 -6.868 2.384 3.091 1.00 0.00 C ATOM 0 H ALA A 15 -5.518 0.971 1.596 1.00 0.00 H new ATOM 0 HA ALA A 15 -8.174 0.766 2.623 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -7.650 2.978 3.565 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.334 1.815 3.852 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -6.171 3.046 2.577 1.00 0.00 H new ATOM 282 N ALA A 16 -7.626 2.513 -0.060 1.00 0.00 N ATOM 283 CA ALA A 16 -8.250 3.216 -1.166 1.00 0.00 C ATOM 284 C ALA A 16 -9.256 2.326 -1.875 1.00 0.00 C ATOM 285 O ALA A 16 -10.357 2.763 -2.199 1.00 0.00 O ATOM 286 CB ALA A 16 -7.204 3.711 -2.144 1.00 0.00 C ATOM 0 H ALA A 16 -6.643 2.286 -0.213 1.00 0.00 H new ATOM 0 HA ALA A 16 -8.780 4.077 -0.760 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -7.693 4.235 -2.965 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.522 4.392 -1.634 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.643 2.863 -2.537 1.00 0.00 H new ATOM 292 N ALA A 17 -8.877 1.075 -2.082 1.00 0.00 N ATOM 293 CA ALA A 17 -9.727 0.096 -2.744 1.00 0.00 C ATOM 294 C ALA A 17 -10.838 -0.391 -1.819 1.00 0.00 C ATOM 295 O ALA A 17 -11.874 -0.888 -2.285 1.00 0.00 O ATOM 296 CB ALA A 17 -8.898 -1.081 -3.236 1.00 0.00 C ATOM 0 H ALA A 17 -7.969 0.708 -1.795 1.00 0.00 H new ATOM 0 HA ALA A 17 -10.192 0.584 -3.601 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.549 -1.804 -3.728 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.148 -0.727 -3.943 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -8.403 -1.556 -2.389 1.00 0.00 H new ATOM 302 N PHE A 18 -10.598 -0.274 -0.514 1.00 0.00 N ATOM 303 CA PHE A 18 -11.534 -0.708 0.520 1.00 0.00 C ATOM 304 C PHE A 18 -12.913 -0.087 0.312 1.00 0.00 C ATOM 305 O PHE A 18 -13.920 -0.802 0.226 1.00 0.00 O ATOM 306 CB PHE A 18 -10.984 -0.358 1.918 1.00 0.00 C ATOM 307 CG PHE A 18 -11.799 -0.894 3.067 1.00 0.00 C ATOM 308 CD1 PHE A 18 -12.782 -0.121 3.671 1.00 0.00 C ATOM 309 CD2 PHE A 18 -11.580 -2.176 3.540 1.00 0.00 C ATOM 310 CE1 PHE A 18 -13.525 -0.621 4.719 1.00 0.00 C ATOM 311 CE2 PHE A 18 -12.320 -2.679 4.589 1.00 0.00 C ATOM 312 CZ PHE A 18 -13.294 -1.901 5.178 1.00 0.00 C ATOM 0 H PHE A 18 -9.738 0.129 -0.142 1.00 0.00 H new ATOM 0 HA PHE A 18 -11.643 -1.790 0.448 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -9.968 -0.743 2.001 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -10.923 0.727 2.008 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -12.966 0.882 3.316 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -10.819 -2.791 3.081 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -14.287 -0.011 5.180 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -12.137 -3.681 4.949 1.00 0.00 H new ATOM 0 HZ PHE A 18 -13.876 -2.294 5.999 1.00 0.00 H new