USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 131 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 VAL N :NH3+ 144:sc= -0.0119 (180deg=-0.231) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -129:sc= 1.02 (180deg=-0.0203) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 10.574 -4.555 -1.872 1.00 0.00 N ATOM 2 CA VAL A 1 11.040 -4.429 -3.259 1.00 0.00 C ATOM 3 C VAL A 1 10.272 -3.326 -4.018 1.00 0.00 C ATOM 4 O VAL A 1 9.517 -3.530 -4.946 1.00 0.00 O ATOM 5 CB VAL A 1 11.214 -5.800 -3.939 1.00 0.00 C ATOM 6 CG1 VAL A 1 9.978 -6.712 -3.971 1.00 0.00 C ATOM 7 CG2 VAL A 1 11.777 -5.621 -5.348 1.00 0.00 C ATOM 0 H1 VAL A 1 10.596 -5.555 -1.588 1.00 0.00 H new ATOM 0 H2 VAL A 1 11.195 -4.004 -1.246 1.00 0.00 H new ATOM 0 H3 VAL A 1 9.601 -4.195 -1.799 1.00 0.00 H new ATOM 0 HA VAL A 1 12.061 -4.049 -3.275 1.00 0.00 H new ATOM 0 HB VAL A 1 11.917 -6.330 -3.297 1.00 0.00 H new ATOM 0 HG11 VAL A 1 10.228 -7.646 -4.475 1.00 0.00 H new ATOM 0 HG12 VAL A 1 9.656 -6.925 -2.952 1.00 0.00 H new ATOM 0 HG13 VAL A 1 9.172 -6.214 -4.509 1.00 0.00 H new ATOM 0 HG21 VAL A 1 11.896 -6.597 -5.819 1.00 0.00 H new ATOM 0 HG22 VAL A 1 11.092 -5.014 -5.939 1.00 0.00 H new ATOM 0 HG23 VAL A 1 12.746 -5.125 -5.292 1.00 0.00 H new ATOM 17 N ARG A 2 10.392 -2.108 -3.495 1.00 0.00 N ATOM 18 CA ARG A 2 9.548 -0.913 -3.793 1.00 0.00 C ATOM 19 C ARG A 2 8.046 -1.166 -3.610 1.00 0.00 C ATOM 20 O ARG A 2 7.231 -0.757 -4.436 1.00 0.00 O ATOM 21 CB ARG A 2 10.070 -0.314 -5.115 1.00 0.00 C ATOM 22 CG ARG A 2 9.253 0.757 -5.872 1.00 0.00 C ATOM 23 CD ARG A 2 8.762 1.950 -5.025 1.00 0.00 C ATOM 24 NE ARG A 2 7.293 2.010 -4.817 1.00 0.00 N ATOM 25 CZ ARG A 2 6.567 3.115 -4.704 1.00 0.00 C ATOM 26 NH1 ARG A 2 7.037 4.290 -5.010 1.00 0.00 N ATOM 27 NH2 ARG A 2 5.348 3.106 -4.238 1.00 0.00 N ATOM 0 H ARG A 2 11.118 -1.898 -2.810 1.00 0.00 H new ATOM 0 HA ARG A 2 9.652 -0.120 -3.053 1.00 0.00 H new ATOM 0 HB2 ARG A 2 11.049 0.117 -4.907 1.00 0.00 H new ATOM 0 HB3 ARG A 2 10.227 -1.144 -5.804 1.00 0.00 H new ATOM 0 HG2 ARG A 2 9.863 1.142 -6.689 1.00 0.00 H new ATOM 0 HG3 ARG A 2 8.386 0.274 -6.322 1.00 0.00 H new ATOM 0 HD2 ARG A 2 9.250 1.910 -4.051 1.00 0.00 H new ATOM 0 HD3 ARG A 2 9.084 2.874 -5.505 1.00 0.00 H new ATOM 0 HE ARG A 2 6.797 1.121 -4.755 1.00 0.00 H new ATOM 0 HH11 ARG A 2 7.994 4.384 -5.350 1.00 0.00 H new ATOM 0 HH12 ARG A 2 6.448 5.117 -4.910 1.00 0.00 H new ATOM 0 HH21 ARG A 2 4.921 2.228 -3.945 1.00 0.00 H new ATOM 0 HH22 ARG A 2 4.823 3.977 -4.167 1.00 0.00 H new ATOM 41 N ARG A 3 7.647 -1.778 -2.475 1.00 0.00 N ATOM 42 CA ARG A 3 6.221 -1.758 -2.046 1.00 0.00 C ATOM 43 C ARG A 3 5.847 -1.278 -0.622 1.00 0.00 C ATOM 44 O ARG A 3 5.553 -0.092 -0.559 1.00 0.00 O ATOM 45 CB ARG A 3 5.345 -2.855 -2.686 1.00 0.00 C ATOM 46 CG ARG A 3 5.561 -4.360 -2.438 1.00 0.00 C ATOM 47 CD ARG A 3 6.789 -4.976 -3.106 1.00 0.00 C ATOM 48 NE ARG A 3 7.032 -4.485 -4.489 1.00 0.00 N ATOM 49 CZ ARG A 3 6.363 -4.606 -5.620 1.00 0.00 C ATOM 50 NH1 ARG A 3 5.291 -5.321 -5.757 1.00 0.00 N ATOM 51 NH2 ARG A 3 6.870 -3.978 -6.636 1.00 0.00 N ATOM 0 H ARG A 3 8.272 -2.283 -1.847 1.00 0.00 H new ATOM 0 HA ARG A 3 5.892 -0.837 -2.527 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.318 -2.639 -2.393 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.407 -2.708 -3.764 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.635 -4.525 -1.363 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.677 -4.896 -2.782 1.00 0.00 H new ATOM 0 HD2 ARG A 3 7.667 -4.764 -2.496 1.00 0.00 H new ATOM 0 HD3 ARG A 3 6.672 -6.059 -3.131 1.00 0.00 H new ATOM 0 HE ARG A 3 7.892 -3.944 -4.582 1.00 0.00 H new ATOM 0 HH11 ARG A 3 4.915 -5.835 -4.960 1.00 0.00 H new ATOM 0 HH12 ARG A 3 4.823 -5.370 -6.662 1.00 0.00 H new ATOM 0 HH21 ARG A 3 7.729 -3.439 -6.525 1.00 0.00 H new ATOM 0 HH22 ARG A 3 6.410 -4.024 -7.545 1.00 0.00 H new ATOM 65 N PHE A 4 5.376 -2.202 0.221 1.00 0.00 N ATOM 66 CA PHE A 4 4.163 -2.180 1.074 1.00 0.00 C ATOM 67 C PHE A 4 3.829 -1.089 2.156 1.00 0.00 C ATOM 68 O PHE A 4 2.811 -1.283 2.810 1.00 0.00 O ATOM 69 CB PHE A 4 3.782 -3.630 1.471 1.00 0.00 C ATOM 70 CG PHE A 4 3.103 -4.550 0.444 1.00 0.00 C ATOM 71 CD1 PHE A 4 2.739 -4.121 -0.850 1.00 0.00 C ATOM 72 CD2 PHE A 4 2.864 -5.898 0.785 1.00 0.00 C ATOM 73 CE1 PHE A 4 2.307 -5.045 -1.820 1.00 0.00 C ATOM 74 CE2 PHE A 4 2.374 -6.813 -0.170 1.00 0.00 C ATOM 75 CZ PHE A 4 2.139 -6.395 -1.489 1.00 0.00 C ATOM 0 H PHE A 4 5.881 -3.080 0.342 1.00 0.00 H new ATOM 0 HA PHE A 4 3.481 -1.695 0.375 1.00 0.00 H new ATOM 0 HB2 PHE A 4 4.694 -4.127 1.800 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.123 -3.567 2.337 1.00 0.00 H new ATOM 0 HD1 PHE A 4 2.792 -3.071 -1.099 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.059 -6.234 1.793 1.00 0.00 H new ATOM 0 HE1 PHE A 4 2.104 -4.710 -2.827 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.179 -7.837 0.114 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.832 -7.107 -2.241 1.00 0.00 H new ATOM 85 N ASP A 5 4.153 0.157 1.794 1.00 0.00 N ATOM 86 CA ASP A 5 3.162 1.255 1.731 1.00 0.00 C ATOM 87 C ASP A 5 2.799 1.688 0.294 1.00 0.00 C ATOM 88 O ASP A 5 2.604 2.851 -0.076 1.00 0.00 O ATOM 89 CB ASP A 5 3.437 2.314 2.806 1.00 0.00 C ATOM 90 CG ASP A 5 4.912 2.739 2.807 1.00 0.00 C ATOM 91 OD1 ASP A 5 5.487 2.773 1.682 1.00 0.00 O ATOM 92 OD2 ASP A 5 5.510 2.676 3.890 1.00 0.00 O ATOM 0 H ASP A 5 5.099 0.439 1.537 1.00 0.00 H new ATOM 0 HA ASP A 5 2.180 0.888 2.031 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.806 3.185 2.631 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.170 1.918 3.786 1.00 0.00 H new ATOM 97 N LEU A 6 2.446 0.656 -0.485 1.00 0.00 N ATOM 98 CA LEU A 6 1.436 0.587 -1.556 1.00 0.00 C ATOM 99 C LEU A 6 0.681 -0.760 -1.379 1.00 0.00 C ATOM 100 O LEU A 6 1.008 -1.495 -0.464 1.00 0.00 O ATOM 101 CB LEU A 6 2.056 0.873 -2.957 1.00 0.00 C ATOM 102 CG LEU A 6 2.925 -0.218 -3.634 1.00 0.00 C ATOM 103 CD1 LEU A 6 2.147 -1.459 -4.092 1.00 0.00 C ATOM 104 CD2 LEU A 6 3.675 0.320 -4.868 1.00 0.00 C ATOM 0 H LEU A 6 2.908 -0.246 -0.370 1.00 0.00 H new ATOM 0 HA LEU A 6 0.692 1.380 -1.483 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.237 1.109 -3.637 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.667 1.772 -2.869 1.00 0.00 H new ATOM 0 HG LEU A 6 3.617 -0.509 -2.844 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.833 -2.169 -4.554 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.667 -1.926 -3.232 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.387 -1.165 -4.816 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.270 -0.479 -5.309 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.955 0.683 -5.601 1.00 0.00 H new ATOM 0 HD23 LEU A 6 4.331 1.137 -4.568 1.00 0.00 H new ATOM 116 N LEU A 7 -0.521 -0.906 -1.963 1.00 0.00 N ATOM 117 CA LEU A 7 -1.689 -1.542 -1.285 1.00 0.00 C ATOM 118 C LEU A 7 -2.121 -0.764 -0.015 1.00 0.00 C ATOM 119 O LEU A 7 -3.288 -0.894 0.331 1.00 0.00 O ATOM 120 CB LEU A 7 -1.609 -3.078 -0.998 1.00 0.00 C ATOM 121 CG LEU A 7 -1.602 -4.111 -2.152 1.00 0.00 C ATOM 122 CD1 LEU A 7 -0.521 -3.769 -3.163 1.00 0.00 C ATOM 123 CD2 LEU A 7 -1.364 -5.522 -1.593 1.00 0.00 C ATOM 0 H LEU A 7 -0.721 -0.592 -2.913 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.463 -1.467 -2.049 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.703 -3.246 -0.415 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.453 -3.326 -0.354 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.571 -4.081 -2.650 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.529 -4.504 -3.967 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.709 -2.778 -3.576 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.452 -3.779 -2.672 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.361 -6.242 -2.411 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.403 -5.552 -1.079 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.159 -5.774 -0.891 1.00 0.00 H new ATOM 135 N LYS A 8 -1.508 0.416 0.186 1.00 0.00 N ATOM 136 CA LYS A 8 -2.149 1.617 0.759 1.00 0.00 C ATOM 137 C LYS A 8 -3.474 2.011 0.066 1.00 0.00 C ATOM 138 O LYS A 8 -4.222 2.774 0.645 1.00 0.00 O ATOM 139 CB LYS A 8 -1.158 2.807 0.822 1.00 0.00 C ATOM 140 CG LYS A 8 -1.195 3.777 -0.380 1.00 0.00 C ATOM 141 CD LYS A 8 0.116 4.573 -0.478 1.00 0.00 C ATOM 142 CE LYS A 8 0.050 5.910 -1.218 1.00 0.00 C ATOM 143 NZ LYS A 8 -0.360 5.747 -2.633 1.00 0.00 N ATOM 0 H LYS A 8 -0.527 0.566 -0.051 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.426 1.349 1.778 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.360 3.376 1.730 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.147 2.409 0.913 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.355 3.216 -1.301 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.035 4.463 -0.274 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.478 4.760 0.533 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.859 3.947 -0.971 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.654 6.570 -0.711 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.026 6.394 -1.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.391 6.678 -3.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.325 5.139 -3.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.302 5.309 -2.673 1.00 0.00 H new ATOM 157 N ARG A 9 -3.786 1.491 -1.140 1.00 0.00 N ATOM 158 CA ARG A 9 -5.106 1.697 -1.795 1.00 0.00 C ATOM 159 C ARG A 9 -6.155 0.624 -1.433 1.00 0.00 C ATOM 160 O ARG A 9 -7.333 0.936 -1.374 1.00 0.00 O ATOM 161 CB ARG A 9 -4.960 1.978 -3.315 1.00 0.00 C ATOM 162 CG ARG A 9 -5.051 0.782 -4.290 1.00 0.00 C ATOM 163 CD ARG A 9 -4.413 1.045 -5.675 1.00 0.00 C ATOM 164 NE ARG A 9 -3.005 0.587 -5.741 1.00 0.00 N ATOM 165 CZ ARG A 9 -2.220 0.577 -6.811 1.00 0.00 C ATOM 166 NH1 ARG A 9 -2.567 1.117 -7.945 1.00 0.00 N ATOM 167 NH2 ARG A 9 -1.050 0.001 -6.757 1.00 0.00 N ATOM 0 H ARG A 9 -3.141 0.921 -1.687 1.00 0.00 H new ATOM 0 HA ARG A 9 -5.527 2.608 -1.370 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.730 2.697 -3.596 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.997 2.464 -3.473 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.564 -0.081 -3.836 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -6.100 0.520 -4.429 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.995 0.536 -6.443 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.457 2.111 -5.896 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.596 0.243 -4.872 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.475 1.572 -8.036 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.930 1.085 -8.741 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.739 -0.442 -5.892 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.447 -0.007 -7.580 1.00 0.00 H new ATOM 181 N ILE A 10 -5.694 -0.562 -1.019 1.00 0.00 N ATOM 182 CA ILE A 10 -6.456 -1.635 -0.354 1.00 0.00 C ATOM 183 C ILE A 10 -6.717 -1.252 1.140 1.00 0.00 C ATOM 184 O ILE A 10 -7.820 -1.496 1.618 1.00 0.00 O ATOM 185 CB ILE A 10 -5.675 -2.982 -0.541 1.00 0.00 C ATOM 186 CG1 ILE A 10 -5.224 -3.345 -1.992 1.00 0.00 C ATOM 187 CG2 ILE A 10 -6.311 -4.231 0.087 1.00 0.00 C ATOM 188 CD1 ILE A 10 -6.266 -3.695 -3.069 1.00 0.00 C ATOM 0 H ILE A 10 -4.715 -0.818 -1.146 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.441 -1.767 -0.801 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.786 -2.716 0.030 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.643 -2.503 -2.368 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.544 -4.193 -1.915 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.680 -5.098 -0.109 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.407 -4.088 1.163 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -7.297 -4.394 -0.347 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.758 -3.917 -4.008 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.839 -4.566 -2.751 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.940 -2.850 -3.212 1.00 0.00 H new ATOM 200 N LEU A 11 -5.868 -0.415 1.789 1.00 0.00 N ATOM 201 CA LEU A 11 -6.156 0.213 3.118 1.00 0.00 C ATOM 202 C LEU A 11 -7.430 1.099 3.120 1.00 0.00 C ATOM 203 O LEU A 11 -8.132 1.143 4.131 1.00 0.00 O ATOM 204 CB LEU A 11 -4.888 0.921 3.731 1.00 0.00 C ATOM 205 CG LEU A 11 -4.976 2.423 4.164 1.00 0.00 C ATOM 206 CD1 LEU A 11 -5.319 2.564 5.652 1.00 0.00 C ATOM 207 CD2 LEU A 11 -3.698 3.256 3.977 1.00 0.00 C ATOM 0 H LEU A 11 -4.959 -0.151 1.409 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.396 -0.606 3.796 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.584 0.346 4.606 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.083 0.839 3.001 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.750 2.802 3.497 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.371 3.621 5.915 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.282 2.093 5.850 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.548 2.079 6.251 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.878 4.278 4.310 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.890 2.820 4.564 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.418 3.262 2.923 1.00 0.00 H new ATOM 219 N LYS A 12 -7.808 1.639 1.950 1.00 0.00 N ATOM 220 CA LYS A 12 -8.632 2.850 1.748 1.00 0.00 C ATOM 221 C LYS A 12 -7.764 4.089 1.971 1.00 0.00 C ATOM 222 O LYS A 12 -6.847 4.266 1.173 1.00 0.00 O ATOM 223 CB LYS A 12 -10.002 2.895 2.494 1.00 0.00 C ATOM 224 CG LYS A 12 -11.130 1.877 2.178 1.00 0.00 C ATOM 225 CD LYS A 12 -10.894 0.361 2.334 1.00 0.00 C ATOM 226 CE LYS A 12 -11.490 -0.267 3.614 1.00 0.00 C ATOM 227 NZ LYS A 12 -10.673 -0.020 4.829 1.00 0.00 N ATOM 0 H LYS A 12 -7.531 1.218 1.063 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.969 2.823 0.712 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -9.786 2.808 3.559 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -10.418 3.889 2.333 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -11.980 2.135 2.810 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -11.436 2.049 1.146 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -11.317 -0.148 1.468 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -9.820 0.173 2.322 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.492 0.131 3.772 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -11.594 -1.342 3.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.498 -0.921 5.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.765 0.408 4.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -11.183 0.626 5.465 1.00 0.00 H new TER 241 LYS A 12