USER MOD reduce.3.24.130724 H: found=0, std=0, add=85, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 86 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 7 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0955) USER MOD Single : A 8 LYS NZ :NH3+ 169:sc= -0.0163 (180deg=-0.181) USER MOD ----------------------------------------------------------------- ATOM 61 N ILE A 5 -1.911 -1.786 4.961 1.00 0.00 N ATOM 62 CA ILE A 5 -1.433 -3.101 5.358 1.00 0.00 C ATOM 63 C ILE A 5 -1.185 -3.131 6.863 1.00 0.00 C ATOM 64 O ILE A 5 -1.469 -4.132 7.515 1.00 0.00 O ATOM 65 CB ILE A 5 -0.151 -3.427 4.577 1.00 0.00 C ATOM 66 CG1 ILE A 5 -0.489 -3.537 3.083 1.00 0.00 C ATOM 67 CG2 ILE A 5 0.472 -4.726 5.090 1.00 0.00 C ATOM 68 CD1 ILE A 5 0.759 -3.777 2.232 1.00 0.00 C ATOM 0 HA ILE A 5 -2.184 -3.856 5.127 1.00 0.00 H new ATOM 0 HB ILE A 5 0.577 -2.629 4.722 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -1.195 -4.353 2.930 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -0.982 -2.622 2.754 1.00 0.00 H new ATOM 0 HG21 ILE A 5 1.379 -4.942 4.526 1.00 0.00 H new ATOM 0 HG22 ILE A 5 0.718 -4.619 6.146 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -0.237 -5.544 4.964 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.475 -3.849 1.182 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.454 -2.948 2.364 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.238 -4.706 2.542 1.00 0.00 H new ATOM 80 N VAL A 6 -0.659 -2.038 7.427 1.00 0.00 N ATOM 81 CA VAL A 6 -0.390 -1.967 8.857 1.00 0.00 C ATOM 82 C VAL A 6 -1.708 -2.017 9.622 1.00 0.00 C ATOM 83 O VAL A 6 -1.805 -2.693 10.644 1.00 0.00 O ATOM 84 CB VAL A 6 0.371 -0.674 9.169 1.00 0.00 C ATOM 85 CG1 VAL A 6 0.561 -0.494 10.675 1.00 0.00 C ATOM 86 CG2 VAL A 6 1.740 -0.708 8.494 1.00 0.00 C ATOM 0 H VAL A 6 -0.413 -1.194 6.910 1.00 0.00 H new ATOM 0 HA VAL A 6 0.224 -2.814 9.164 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.215 0.163 8.789 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.104 0.432 10.865 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.413 -0.450 11.162 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.128 -1.335 11.073 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.279 0.213 8.718 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.308 -1.561 8.866 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.612 -0.801 7.416 1.00 0.00 H new ATOM 96 N LYS A 7 -2.729 -1.312 9.133 1.00 0.00 N ATOM 97 CA LYS A 7 -4.041 -1.304 9.768 1.00 0.00 C ATOM 98 C LYS A 7 -4.731 -2.658 9.635 1.00 0.00 C ATOM 99 O LYS A 7 -5.552 -3.013 10.480 1.00 0.00 O ATOM 100 CB LYS A 7 -4.889 -0.185 9.166 1.00 0.00 C ATOM 101 CG LYS A 7 -4.336 1.183 9.578 1.00 0.00 C ATOM 102 CD LYS A 7 -5.011 2.320 8.804 1.00 0.00 C ATOM 103 CE LYS A 7 -6.520 2.376 9.051 1.00 0.00 C ATOM 104 NZ LYS A 7 -6.837 2.632 10.468 1.00 0.00 N ATOM 0 H LYS A 7 -2.668 -0.736 8.293 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.916 -1.117 10.835 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.896 -0.269 8.079 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.922 -0.283 9.500 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.487 1.330 10.647 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.261 1.210 9.401 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.562 3.270 9.094 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.824 2.191 7.738 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.960 3.159 8.434 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.973 1.434 8.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.859 2.797 10.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.560 1.809 11.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.316 3.471 10.794 1.00 0.00 H new ATOM 118 N LYS A 8 -4.407 -3.416 8.582 1.00 0.00 N ATOM 119 CA LYS A 8 -4.960 -4.749 8.381 1.00 0.00 C ATOM 120 C LYS A 8 -4.367 -5.741 9.383 1.00 0.00 C ATOM 121 O LYS A 8 -5.044 -6.687 9.786 1.00 0.00 O ATOM 122 CB LYS A 8 -4.695 -5.181 6.939 1.00 0.00 C ATOM 123 CG LYS A 8 -5.200 -6.602 6.669 1.00 0.00 C ATOM 124 CD LYS A 8 -4.983 -6.952 5.196 1.00 0.00 C ATOM 125 CE LYS A 8 -5.434 -8.382 4.899 1.00 0.00 C ATOM 126 NZ LYS A 8 -6.875 -8.565 5.155 1.00 0.00 N ATOM 0 H LYS A 8 -3.758 -3.121 7.853 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.036 -4.730 8.553 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.183 -4.486 6.256 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.625 -5.130 6.735 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.672 -7.313 7.304 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.258 -6.676 6.919 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.537 -6.255 4.568 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.929 -6.840 4.944 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.216 -8.623 3.859 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.864 -9.078 5.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.182 -9.481 4.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.051 -8.543 6.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.409 -7.800 4.695 1.00 0.00 H new ATOM 140 N VAL A 9 -3.108 -5.534 9.784 1.00 0.00 N ATOM 141 CA VAL A 9 -2.462 -6.399 10.766 1.00 0.00 C ATOM 142 C VAL A 9 -2.990 -6.062 12.160 1.00 0.00 C ATOM 143 O VAL A 9 -3.187 -6.960 12.974 1.00 0.00 O ATOM 144 CB VAL A 9 -0.945 -6.185 10.694 1.00 0.00 C ATOM 145 CG1 VAL A 9 -0.233 -6.867 11.864 1.00 0.00 C ATOM 146 CG2 VAL A 9 -0.400 -6.765 9.390 1.00 0.00 C ATOM 0 H VAL A 9 -2.520 -4.774 9.441 1.00 0.00 H new ATOM 0 HA VAL A 9 -2.683 -7.445 10.555 1.00 0.00 H new ATOM 0 HB VAL A 9 -0.759 -5.112 10.741 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.841 -6.697 11.785 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -0.598 -6.452 12.804 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -0.434 -7.938 11.838 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.678 -6.610 9.345 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.615 -7.833 9.349 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.874 -6.267 8.544 1.00 0.00 H new ATOM 156 N VAL A 10 -3.221 -4.778 12.445 1.00 0.00 N ATOM 157 CA VAL A 10 -3.767 -4.357 13.731 1.00 0.00 C ATOM 158 C VAL A 10 -5.222 -4.812 13.839 1.00 0.00 C ATOM 159 O VAL A 10 -5.713 -5.065 14.938 1.00 0.00 O ATOM 160 CB VAL A 10 -3.661 -2.832 13.843 1.00 0.00 C ATOM 161 CG1 VAL A 10 -4.408 -2.303 15.069 1.00 0.00 C ATOM 162 CG2 VAL A 10 -2.192 -2.423 13.969 1.00 0.00 C ATOM 0 H VAL A 10 -3.036 -4.012 11.798 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.204 -4.809 14.547 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.108 -2.408 12.944 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.310 -1.218 15.115 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.462 -2.569 14.996 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -3.984 -2.744 15.971 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.122 -1.338 14.048 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.762 -2.881 14.860 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.644 -2.759 13.089 1.00 0.00 H new ATOM 172 N GLY A 11 -5.922 -4.922 12.707 1.00 0.00 N ATOM 173 CA GLY A 11 -7.305 -5.374 12.678 1.00 0.00 C ATOM 174 C GLY A 11 -7.433 -6.816 13.168 1.00 0.00 C ATOM 175 O GLY A 11 -8.476 -7.195 13.701 1.00 0.00 O ATOM 0 H GLY A 11 -5.541 -4.699 11.788 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.915 -4.721 13.302 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.693 -5.298 11.662 1.00 0.00 H new ATOM 179 N ALA A 12 -6.382 -7.621 12.997 1.00 0.00 N ATOM 180 CA ALA A 12 -6.375 -9.000 13.459 1.00 0.00 C ATOM 181 C ALA A 12 -6.277 -9.051 14.986 1.00 0.00 C ATOM 182 O ALA A 12 -6.721 -10.015 15.604 1.00 0.00 O ATOM 183 CB ALA A 12 -5.200 -9.740 12.821 1.00 0.00 C ATOM 0 H ALA A 12 -5.519 -7.332 12.536 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.306 -9.484 13.164 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -5.191 -10.774 13.165 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.303 -9.719 11.736 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.266 -9.255 13.106 1.00 0.00 H new ATOM 189 N LEU A 13 -5.697 -8.010 15.592 1.00 0.00 N ATOM 190 CA LEU A 13 -5.574 -7.896 17.039 1.00 0.00 C ATOM 191 C LEU A 13 -6.861 -7.353 17.664 1.00 0.00 C ATOM 192 O LEU A 13 -6.907 -7.110 18.868 1.00 0.00 O ATOM 193 CB LEU A 13 -4.388 -6.988 17.389 1.00 0.00 C ATOM 194 CG LEU A 13 -3.087 -7.416 16.705 1.00 0.00 C ATOM 195 CD1 LEU A 13 -1.982 -6.427 17.071 1.00 0.00 C ATOM 196 CD2 LEU A 13 -2.664 -8.814 17.152 1.00 0.00 C ATOM 0 H LEU A 13 -5.299 -7.220 15.084 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.399 -8.891 17.448 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.624 -5.964 17.101 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.242 -6.990 18.469 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.253 -7.429 15.628 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.052 -6.725 16.587 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.262 -5.428 16.735 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.843 -6.420 18.152 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.737 -9.092 16.650 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.508 -8.819 18.231 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.444 -9.530 16.895 1.00 0.00 H new ATOM 208 N GLY A 14 -7.909 -7.161 16.855 1.00 0.00 N ATOM 209 CA GLY A 14 -9.173 -6.610 17.318 1.00 0.00 C ATOM 210 C GLY A 14 -9.131 -5.085 17.386 1.00 0.00 C ATOM 211 O GLY A 14 -10.069 -4.467 17.889 1.00 0.00 O ATOM 0 H GLY A 14 -7.897 -7.386 15.860 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.974 -6.923 16.648 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.407 -7.012 18.304 1.00 0.00 H new