USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 69 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 1 THR N :NH3+ 138:sc= 0.39 (180deg=0.171) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.105 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -9.457 -0.924 -2.944 1.00 0.00 N ATOM 2 CA THR A 1 -8.311 -0.035 -2.872 1.00 0.00 C ATOM 3 C THR A 1 -7.071 -0.798 -2.399 1.00 0.00 C ATOM 4 O THR A 1 -7.109 -2.018 -2.248 1.00 0.00 O ATOM 5 CB THR A 1 -8.682 1.141 -1.966 1.00 0.00 C ATOM 6 OG1 THR A 1 -9.976 1.532 -2.416 1.00 0.00 O ATOM 7 CG2 THR A 1 -7.811 2.374 -2.221 1.00 0.00 C ATOM 0 H1 THR A 1 -10.296 -0.440 -2.565 1.00 0.00 H new ATOM 0 H2 THR A 1 -9.628 -1.190 -3.935 1.00 0.00 H new ATOM 0 H3 THR A 1 -9.268 -1.779 -2.383 1.00 0.00 H new ATOM 0 HA THR A 1 -8.055 0.360 -3.855 1.00 0.00 H new ATOM 0 HB THR A 1 -8.588 0.839 -0.923 1.00 0.00 H new ATOM 0 HG1 THR A 1 -10.294 2.289 -1.881 1.00 0.00 H new ATOM 0 HG21 THR A 1 -8.116 3.179 -1.552 1.00 0.00 H new ATOM 0 HG22 THR A 1 -6.766 2.125 -2.037 1.00 0.00 H new ATOM 0 HG23 THR A 1 -7.931 2.696 -3.255 1.00 0.00 H new ATOM 15 N TRP A 2 -6.001 -0.048 -2.180 1.00 0.00 N ATOM 16 CA TRP A 2 -4.754 -0.639 -1.728 1.00 0.00 C ATOM 17 C TRP A 2 -4.062 0.366 -0.803 1.00 0.00 C ATOM 18 O TRP A 2 -4.322 1.566 -0.880 1.00 0.00 O ATOM 19 CB TRP A 2 -3.882 -1.056 -2.914 1.00 0.00 C ATOM 20 CG TRP A 2 -4.132 -2.487 -3.397 1.00 0.00 C ATOM 21 CD1 TRP A 2 -5.206 -2.965 -4.038 1.00 0.00 C ATOM 22 CD2 TRP A 2 -3.240 -3.611 -3.248 1.00 0.00 C ATOM 23 NE1 TRP A 2 -5.072 -4.312 -4.313 1.00 0.00 N ATOM 24 CE2 TRP A 2 -3.839 -4.716 -3.817 1.00 0.00 C ATOM 25 CE3 TRP A 2 -1.969 -3.693 -2.652 1.00 0.00 C ATOM 26 CZ2 TRP A 2 -3.241 -5.982 -3.847 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -1.385 -4.964 -2.690 1.00 0.00 C ATOM 28 CH2 TRP A 2 -1.975 -6.086 -3.259 1.00 0.00 C ATOM 0 H TRP A 2 -5.972 0.964 -2.307 1.00 0.00 H new ATOM 0 HA TRP A 2 -4.943 -1.555 -1.169 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -4.058 -0.368 -3.741 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.833 -0.956 -2.634 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -6.068 -2.372 -4.306 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.753 -4.901 -4.792 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -1.482 -2.842 -2.200 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -3.730 -6.832 -4.299 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.407 -5.081 -2.246 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -1.459 -7.035 -3.248 1.00 0.00 H new ATOM 39 N LEU A 3 -3.196 -0.162 0.049 1.00 0.00 N ATOM 40 CA LEU A 3 -2.465 0.674 0.987 1.00 0.00 C ATOM 41 C LEU A 3 -1.030 0.857 0.490 1.00 0.00 C ATOM 42 O LEU A 3 -0.557 0.143 -0.390 1.00 0.00 O ATOM 43 CB LEU A 3 -2.558 0.099 2.401 1.00 0.00 C ATOM 44 CG LEU A 3 -3.828 0.440 3.183 1.00 0.00 C ATOM 45 CD1 LEU A 3 -4.856 -0.688 3.077 1.00 0.00 C ATOM 46 CD2 LEU A 3 -3.502 0.783 4.638 1.00 0.00 C ATOM 0 H LEU A 3 -2.984 -1.158 0.110 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.912 1.667 1.041 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.476 -0.986 2.336 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.699 0.451 2.972 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.276 1.328 2.736 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.749 -0.421 3.642 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.121 -0.842 2.031 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.432 -1.606 3.483 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.423 1.021 5.171 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.018 -0.070 5.113 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.833 1.643 4.668 1.00 0.00 H new ATOM 115 N ARG A 7 7.806 -0.404 2.076 1.00 0.00 N ATOM 116 CA ARG A 7 7.932 -1.511 1.144 1.00 0.00 C ATOM 117 C ARG A 7 6.700 -2.414 1.224 1.00 0.00 C ATOM 118 O ARG A 7 6.694 -3.514 0.672 1.00 0.00 O ATOM 119 CB ARG A 7 9.183 -2.340 1.439 1.00 0.00 C ATOM 120 CG ARG A 7 10.183 -2.253 0.283 1.00 0.00 C ATOM 121 CD ARG A 7 11.165 -3.427 0.318 1.00 0.00 C ATOM 122 NE ARG A 7 10.855 -4.379 -0.772 1.00 0.00 N ATOM 123 CZ ARG A 7 11.695 -5.331 -1.198 1.00 0.00 C ATOM 124 NH1 ARG A 7 12.901 -5.465 -0.630 1.00 0.00 N ATOM 125 NH2 ARG A 7 11.329 -6.150 -2.194 1.00 0.00 N ATOM 0 HA ARG A 7 8.016 -1.092 0.141 1.00 0.00 H new ATOM 0 HB2 ARG A 7 9.651 -1.985 2.357 1.00 0.00 H new ATOM 0 HB3 ARG A 7 8.904 -3.380 1.605 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.648 -2.250 -0.666 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.732 -1.313 0.342 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.186 -3.061 0.213 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.106 -3.933 1.282 1.00 0.00 H new ATOM 0 HE ARG A 7 9.945 -4.305 -1.227 1.00 0.00 H new ATOM 0 HH11 ARG A 7 13.180 -4.842 0.128 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.540 -6.190 -0.955 1.00 0.00 H new ATOM 0 HH21 ARG A 7 10.411 -6.048 -2.627 1.00 0.00 H new ATOM 0 HH22 ARG A 7 11.968 -6.875 -2.519 1.00 0.00 H new ATOM 139 N TRP A 8 5.684 -1.916 1.915 1.00 0.00 N ATOM 140 CA TRP A 8 4.449 -2.665 2.073 1.00 0.00 C ATOM 141 C TRP A 8 3.331 -1.882 1.383 1.00 0.00 C ATOM 142 O TRP A 8 3.406 -0.668 1.229 1.00 0.00 O ATOM 143 CB TRP A 8 4.161 -2.941 3.551 1.00 0.00 C ATOM 144 CG TRP A 8 3.424 -4.256 3.806 1.00 0.00 C ATOM 145 CD1 TRP A 8 3.891 -5.505 3.666 1.00 0.00 C ATOM 146 CD2 TRP A 8 2.060 -4.404 4.254 1.00 0.00 C ATOM 147 NE1 TRP A 8 2.931 -6.443 3.990 1.00 0.00 N ATOM 148 CE2 TRP A 8 1.783 -5.753 4.359 1.00 0.00 C ATOM 149 CE3 TRP A 8 1.093 -3.432 4.561 1.00 0.00 C ATOM 150 CZ2 TRP A 8 0.541 -6.250 4.771 1.00 0.00 C ATOM 151 CZ3 TRP A 8 -0.144 -3.946 4.971 1.00 0.00 C ATOM 152 CH2 TRP A 8 -0.438 -5.300 5.082 1.00 0.00 C ATOM 0 H TRP A 8 5.691 -1.004 2.371 1.00 0.00 H new ATOM 0 HA TRP A 8 4.529 -3.645 1.604 1.00 0.00 H new ATOM 0 HB2 TRP A 8 5.104 -2.953 4.098 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.568 -2.120 3.955 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.892 -5.747 3.341 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.044 -7.456 3.963 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.288 -2.372 4.487 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 0.349 -7.310 4.845 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -0.924 -3.241 5.218 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -1.418 -5.617 5.407 1.00 0.00 H new ATOM 198 N ALA A 11 -3.511 -5.378 0.077 1.00 0.00 N ATOM 199 CA ALA A 11 -4.780 -4.900 -0.443 1.00 0.00 C ATOM 200 C ALA A 11 -5.774 -4.746 0.710 1.00 0.00 C ATOM 201 O ALA A 11 -5.580 -5.318 1.782 1.00 0.00 O ATOM 202 CB ALA A 11 -5.284 -5.859 -1.523 1.00 0.00 C ATOM 0 HA ALA A 11 -4.659 -3.921 -0.907 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.236 -5.500 -1.913 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.556 -5.910 -2.333 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.419 -6.852 -1.094 1.00 0.00 H new ATOM 208 N LYS A 12 -6.816 -3.970 0.452 1.00 0.00 N ATOM 209 CA LYS A 12 -7.841 -3.734 1.455 1.00 0.00 C ATOM 210 C LYS A 12 -9.087 -3.161 0.779 1.00 0.00 C ATOM 211 O LYS A 12 -9.227 -1.970 0.496 1.00 0.00 O ATOM 212 CB LYS A 12 -7.295 -2.857 2.582 1.00 0.00 C ATOM 213 CG LYS A 12 -7.720 -3.393 3.950 1.00 0.00 C ATOM 214 CD LYS A 12 -7.866 -2.258 4.965 1.00 0.00 C ATOM 215 CE LYS A 12 -8.636 -2.723 6.202 1.00 0.00 C ATOM 216 NZ LYS A 12 -10.092 -2.717 5.939 1.00 0.00 N ATOM 0 H LYS A 12 -6.973 -3.496 -0.438 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.136 -4.672 1.926 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.207 -2.820 2.524 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.656 -1.836 2.460 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.666 -3.926 3.857 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.983 -4.112 4.307 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.880 -1.900 5.260 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.385 -1.418 4.504 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.315 -3.727 6.481 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.410 -2.070 7.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.600 -3.035 6.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -10.397 -1.753 5.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -10.305 -3.358 5.148 1.00 0.00 H new