USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 113 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 89:sc= 0.242 USER MOD ----------------------------------------------------------------- ATOM 22 N LEU A 2 8.181 0.924 -0.879 1.00 0.00 N ATOM 23 CA LEU A 2 7.140 1.990 -0.917 1.00 0.00 C ATOM 24 C LEU A 2 5.840 1.431 -1.498 1.00 0.00 C ATOM 25 O LEU A 2 4.773 1.610 -0.945 1.00 0.00 O ATOM 26 CB LEU A 2 7.717 3.073 -1.830 1.00 0.00 C ATOM 27 CG LEU A 2 9.070 3.532 -1.284 1.00 0.00 C ATOM 28 CD1 LEU A 2 9.674 4.574 -2.228 1.00 0.00 C ATOM 29 CD2 LEU A 2 8.877 4.152 0.101 1.00 0.00 C ATOM 0 HA LEU A 2 6.905 2.378 0.074 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.834 2.686 -2.842 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.031 3.918 -1.889 1.00 0.00 H new ATOM 0 HG LEU A 2 9.741 2.676 -1.209 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.638 4.901 -1.839 1.00 0.00 H new ATOM 0 HD12 LEU A 2 9.811 4.134 -3.216 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.003 5.430 -2.302 1.00 0.00 H new ATOM 0 HD21 LEU A 2 9.841 4.479 0.491 1.00 0.00 H new ATOM 0 HD22 LEU A 2 8.206 5.008 0.026 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.446 3.411 0.774 1.00 0.00 H new ATOM 41 N GLY A 3 5.922 0.751 -2.609 1.00 0.00 N ATOM 42 CA GLY A 3 4.691 0.176 -3.221 1.00 0.00 C ATOM 43 C GLY A 3 3.944 -0.647 -2.172 1.00 0.00 C ATOM 44 O GLY A 3 2.732 -0.625 -2.098 1.00 0.00 O ATOM 0 H GLY A 3 6.787 0.569 -3.118 1.00 0.00 H new ATOM 0 HA2 GLY A 3 4.051 0.974 -3.597 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.953 -0.451 -4.073 1.00 0.00 H new ATOM 48 N LYS A 4 4.659 -1.373 -1.357 1.00 0.00 N ATOM 49 CA LYS A 4 3.990 -2.196 -0.309 1.00 0.00 C ATOM 50 C LYS A 4 3.148 -1.299 0.600 1.00 0.00 C ATOM 51 O LYS A 4 2.133 -1.707 1.126 1.00 0.00 O ATOM 52 CB LYS A 4 5.131 -2.841 0.480 1.00 0.00 C ATOM 53 CG LYS A 4 5.714 -4.004 -0.325 1.00 0.00 C ATOM 54 CD LYS A 4 6.227 -5.080 0.633 1.00 0.00 C ATOM 55 CE LYS A 4 6.314 -6.419 -0.101 1.00 0.00 C ATOM 56 NZ LYS A 4 5.845 -7.431 0.886 1.00 0.00 N ATOM 0 H LYS A 4 5.677 -1.432 -1.371 1.00 0.00 H new ATOM 0 HA LYS A 4 3.319 -2.943 -0.733 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.906 -2.103 0.687 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.765 -3.198 1.443 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.953 -4.422 -0.984 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.526 -3.650 -0.960 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.207 -4.801 1.019 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.560 -5.166 1.491 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.690 -6.420 -0.995 1.00 0.00 H new ATOM 0 HE3 LYS A 4 7.334 -6.626 -0.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 5.876 -8.377 0.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 6.462 -7.412 1.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.869 -7.212 1.170 1.00 0.00 H new ATOM 70 N ILE A 5 3.563 -0.077 0.785 1.00 0.00 N ATOM 71 CA ILE A 5 2.787 0.850 1.656 1.00 0.00 C ATOM 72 C ILE A 5 1.520 1.307 0.933 1.00 0.00 C ATOM 73 O ILE A 5 0.418 1.141 1.417 1.00 0.00 O ATOM 74 CB ILE A 5 3.720 2.035 1.906 1.00 0.00 C ATOM 75 CG1 ILE A 5 4.816 1.620 2.890 1.00 0.00 C ATOM 76 CG2 ILE A 5 2.921 3.199 2.496 1.00 0.00 C ATOM 77 CD1 ILE A 5 4.209 1.430 4.281 1.00 0.00 C ATOM 0 H ILE A 5 4.406 0.320 0.371 1.00 0.00 H new ATOM 0 HA ILE A 5 2.472 0.379 2.587 1.00 0.00 H new ATOM 0 HB ILE A 5 4.173 2.346 0.965 1.00 0.00 H new ATOM 0 HG12 ILE A 5 5.286 0.695 2.558 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.596 2.380 2.923 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.586 4.044 2.674 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.139 3.495 1.797 1.00 0.00 H new ATOM 0 HG23 ILE A 5 2.468 2.889 3.438 1.00 0.00 H new ATOM 0 HD11 ILE A 5 4.990 1.134 4.982 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.759 2.366 4.613 1.00 0.00 H new ATOM 0 HD13 ILE A 5 3.444 0.654 4.241 1.00 0.00 H new ATOM 89 N TRP A 6 1.672 1.883 -0.224 1.00 0.00 N ATOM 90 CA TRP A 6 0.488 2.355 -0.992 1.00 0.00 C ATOM 91 C TRP A 6 -0.443 1.183 -1.308 1.00 0.00 C ATOM 92 O TRP A 6 -1.648 1.334 -1.381 1.00 0.00 O ATOM 93 CB TRP A 6 1.079 2.936 -2.272 1.00 0.00 C ATOM 94 CG TRP A 6 2.199 3.856 -1.917 1.00 0.00 C ATOM 95 CD1 TRP A 6 2.263 4.596 -0.789 1.00 0.00 C ATOM 96 CD2 TRP A 6 3.418 4.131 -2.659 1.00 0.00 C ATOM 97 NE1 TRP A 6 3.444 5.309 -0.792 1.00 0.00 N ATOM 98 CE2 TRP A 6 4.191 5.061 -1.926 1.00 0.00 C ATOM 99 CE3 TRP A 6 3.921 3.671 -3.886 1.00 0.00 C ATOM 100 CZ2 TRP A 6 5.422 5.518 -2.395 1.00 0.00 C ATOM 101 CZ3 TRP A 6 5.161 4.128 -4.363 1.00 0.00 C ATOM 102 CH2 TRP A 6 5.909 5.051 -3.619 1.00 0.00 C ATOM 0 H TRP A 6 2.572 2.049 -0.675 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.108 3.083 -0.442 1.00 0.00 H new ATOM 0 HB2 TRP A 6 1.440 2.135 -2.917 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.313 3.474 -2.830 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.513 4.625 -0.012 1.00 0.00 H new ATOM 0 HE1 TRP A 6 3.731 5.943 -0.046 1.00 0.00 H new ATOM 0 HE3 TRP A 6 3.351 2.961 -4.467 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 5.995 6.228 -1.817 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 5.540 3.766 -5.308 1.00 0.00 H new ATOM 0 HH2 TRP A 6 6.861 5.401 -3.991 1.00 0.00 H new ATOM 113 N LYS A 7 0.105 0.016 -1.497 1.00 0.00 N ATOM 114 CA LYS A 7 -0.748 -1.168 -1.809 1.00 0.00 C ATOM 115 C LYS A 7 -1.570 -1.562 -0.580 1.00 0.00 C ATOM 116 O LYS A 7 -2.629 -2.147 -0.691 1.00 0.00 O ATOM 117 CB LYS A 7 0.234 -2.280 -2.179 1.00 0.00 C ATOM 118 CG LYS A 7 -0.434 -3.244 -3.161 1.00 0.00 C ATOM 119 CD LYS A 7 -0.050 -4.682 -2.808 1.00 0.00 C ATOM 120 CE LYS A 7 -0.201 -5.570 -4.045 1.00 0.00 C ATOM 121 NZ LYS A 7 -0.308 -6.956 -3.512 1.00 0.00 N ATOM 0 H LYS A 7 1.107 -0.171 -1.449 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.455 -0.968 -2.614 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.132 -1.853 -2.626 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.548 -2.816 -1.283 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.517 -3.126 -3.123 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.124 -3.014 -4.180 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.978 -4.717 -2.446 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.685 -5.052 -2.002 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.086 -5.299 -4.620 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.656 -5.468 -4.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.414 -7.624 -4.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.552 -7.189 -2.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.136 -7.024 -2.887 1.00 0.00 H new ATOM 135 N GLY A 8 -1.092 -1.245 0.591 1.00 0.00 N ATOM 136 CA GLY A 8 -1.846 -1.600 1.826 1.00 0.00 C ATOM 137 C GLY A 8 -3.066 -0.687 1.958 1.00 0.00 C ATOM 138 O GLY A 8 -4.036 -1.022 2.609 1.00 0.00 O ATOM 0 H GLY A 8 -0.211 -0.755 0.746 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.161 -2.643 1.785 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.203 -1.495 2.700 1.00 0.00 H new ATOM 142 N ILE A 9 -3.027 0.464 1.346 1.00 0.00 N ATOM 143 CA ILE A 9 -4.187 1.396 1.437 1.00 0.00 C ATOM 144 C ILE A 9 -5.305 0.942 0.496 1.00 0.00 C ATOM 145 O ILE A 9 -6.474 1.061 0.802 1.00 0.00 O ATOM 146 CB ILE A 9 -3.640 2.755 1.003 1.00 0.00 C ATOM 147 CG1 ILE A 9 -2.478 3.152 1.918 1.00 0.00 C ATOM 148 CG2 ILE A 9 -4.747 3.805 1.101 1.00 0.00 C ATOM 149 CD1 ILE A 9 -3.018 3.515 3.302 1.00 0.00 C ATOM 0 H ILE A 9 -2.243 0.800 0.787 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.611 1.430 2.441 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.288 2.693 -0.027 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.767 2.330 1.998 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.939 3.999 1.493 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.357 4.775 0.791 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.575 3.522 0.451 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -5.099 3.867 2.131 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -2.191 3.797 3.953 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.712 4.351 3.214 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -3.537 2.656 3.727 1.00 0.00 H new ATOM 161 N LYS A 10 -4.953 0.423 -0.645 1.00 0.00 N ATOM 162 CA LYS A 10 -5.995 -0.040 -1.606 1.00 0.00 C ATOM 163 C LYS A 10 -6.575 -1.381 -1.147 1.00 0.00 C ATOM 164 O LYS A 10 -7.625 -1.799 -1.593 1.00 0.00 O ATOM 165 CB LYS A 10 -5.265 -0.200 -2.940 1.00 0.00 C ATOM 166 CG LYS A 10 -4.241 -1.331 -2.832 1.00 0.00 C ATOM 167 CD LYS A 10 -4.467 -2.336 -3.963 1.00 0.00 C ATOM 168 CE LYS A 10 -3.937 -1.755 -5.276 1.00 0.00 C ATOM 169 NZ LYS A 10 -3.044 -2.810 -5.829 1.00 0.00 N ATOM 0 H LYS A 10 -3.989 0.298 -0.956 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.828 0.659 -1.681 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.980 -0.418 -3.733 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.766 0.732 -3.207 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.230 -0.927 -2.887 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.333 -1.828 -1.866 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.960 -3.274 -3.737 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.529 -2.562 -4.056 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.751 -1.526 -5.964 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.393 -0.826 -5.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.641 -2.486 -6.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.275 -3.002 -5.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.591 -3.680 -5.987 1.00 0.00 H new ATOM 183 N SER A 11 -5.899 -2.056 -0.259 1.00 0.00 N ATOM 184 CA SER A 11 -6.412 -3.367 0.230 1.00 0.00 C ATOM 185 C SER A 11 -7.513 -3.148 1.269 1.00 0.00 C ATOM 186 O SER A 11 -8.562 -3.758 1.217 1.00 0.00 O ATOM 187 CB SER A 11 -5.204 -4.055 0.864 1.00 0.00 C ATOM 188 OG SER A 11 -4.394 -4.619 -0.159 1.00 0.00 O ATOM 0 H SER A 11 -5.014 -1.757 0.149 1.00 0.00 H new ATOM 0 HA SER A 11 -6.846 -3.966 -0.571 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.627 -3.337 1.447 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.534 -4.833 1.553 1.00 0.00 H new ATOM 0 HG SER A 11 -3.746 -3.952 -0.468 1.00 0.00 H new ATOM 194 N LEU A 12 -7.278 -2.279 2.209 1.00 0.00 N ATOM 195 CA LEU A 12 -8.308 -2.012 3.254 1.00 0.00 C ATOM 196 C LEU A 12 -9.306 -0.964 2.755 1.00 0.00 C ATOM 197 O LEU A 12 -10.424 -0.883 3.224 1.00 0.00 O ATOM 198 CB LEU A 12 -7.526 -1.478 4.455 1.00 0.00 C ATOM 199 CG LEU A 12 -7.491 -2.539 5.555 1.00 0.00 C ATOM 200 CD1 LEU A 12 -6.721 -2.000 6.761 1.00 0.00 C ATOM 201 CD2 LEU A 12 -8.922 -2.881 5.977 1.00 0.00 C ATOM 0 H LEU A 12 -6.417 -1.740 2.301 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.882 -2.904 3.506 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.511 -1.217 4.155 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.992 -0.566 4.829 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.997 -3.435 5.180 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.696 -2.757 7.545 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.702 -1.754 6.462 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -7.215 -1.104 7.137 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.899 -3.638 6.761 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -9.415 -1.984 6.352 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -9.473 -3.265 5.118 1.00 0.00 H new ATOM 213 N PHE A 13 -8.909 -0.160 1.806 1.00 0.00 N ATOM 214 CA PHE A 13 -9.834 0.883 1.277 1.00 0.00 C ATOM 215 C PHE A 13 -10.741 0.288 0.196 1.00 0.00 C ATOM 216 O PHE A 13 -11.886 0.672 0.063 1.00 0.00 O ATOM 217 CB PHE A 13 -8.919 1.954 0.680 1.00 0.00 C ATOM 218 CG PHE A 13 -9.739 3.166 0.310 1.00 0.00 C ATOM 219 CD1 PHE A 13 -10.386 3.906 1.307 1.00 0.00 C ATOM 220 CD2 PHE A 13 -9.854 3.551 -1.032 1.00 0.00 C ATOM 221 CE1 PHE A 13 -11.147 5.030 0.964 1.00 0.00 C ATOM 222 CE2 PHE A 13 -10.614 4.675 -1.375 1.00 0.00 C ATOM 223 CZ PHE A 13 -11.260 5.414 -0.378 1.00 0.00 C ATOM 0 H PHE A 13 -7.985 -0.180 1.374 1.00 0.00 H new ATOM 0 HA PHE A 13 -10.487 1.288 2.050 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -8.147 2.229 1.398 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -8.410 1.563 -0.201 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -10.298 3.609 2.342 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.356 2.980 -1.802 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -11.646 5.600 1.733 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.702 4.972 -2.410 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.846 6.281 -0.644 1.00 0.00 H new