USER MOD reduce.3.24.130724 H: found=0, std=0, add=85, rem=0, adj=0 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 61 N ILE A 5 -1.850 -1.723 4.845 1.00 0.00 N ATOM 62 CA ILE A 5 -1.368 -3.050 5.191 1.00 0.00 C ATOM 63 C ILE A 5 -1.173 -3.155 6.704 1.00 0.00 C ATOM 64 O ILE A 5 -1.482 -4.189 7.296 1.00 0.00 O ATOM 65 CB ILE A 5 -0.055 -3.320 4.443 1.00 0.00 C ATOM 66 CG1 ILE A 5 -0.334 -3.360 2.934 1.00 0.00 C ATOM 67 CG2 ILE A 5 0.566 -4.642 4.913 1.00 0.00 C ATOM 68 CD1 ILE A 5 0.947 -3.508 2.112 1.00 0.00 C ATOM 0 HA ILE A 5 -2.100 -3.801 4.894 1.00 0.00 H new ATOM 0 HB ILE A 5 0.655 -2.521 4.656 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -1.004 -4.191 2.712 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -0.850 -2.447 2.638 1.00 0.00 H new ATOM 0 HG21 ILE A 5 1.496 -4.819 4.373 1.00 0.00 H new ATOM 0 HG22 ILE A 5 0.771 -4.588 5.982 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -0.128 -5.460 4.718 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.698 -3.531 1.051 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.607 -2.664 2.311 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.451 -4.435 2.387 1.00 0.00 H new ATOM 80 N VAL A 6 -0.663 -2.092 7.333 1.00 0.00 N ATOM 81 CA VAL A 6 -0.422 -2.099 8.773 1.00 0.00 C ATOM 82 C VAL A 6 -1.747 -2.149 9.529 1.00 0.00 C ATOM 83 O VAL A 6 -1.862 -2.852 10.533 1.00 0.00 O ATOM 84 CB VAL A 6 0.376 -0.847 9.157 1.00 0.00 C ATOM 85 CG1 VAL A 6 0.608 -0.794 10.668 1.00 0.00 C ATOM 86 CG2 VAL A 6 1.735 -0.853 8.452 1.00 0.00 C ATOM 0 H VAL A 6 -0.411 -1.220 6.867 1.00 0.00 H new ATOM 0 HA VAL A 6 0.154 -2.984 9.043 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.200 0.026 8.849 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.176 0.102 10.918 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.352 -0.770 11.183 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.166 -1.676 10.982 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.294 0.040 8.731 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.295 -1.739 8.749 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.585 -0.864 7.372 1.00 0.00 H new ATOM 96 N LYS A 7 -2.759 -1.411 9.057 1.00 0.00 N ATOM 97 CA LYS A 7 -4.071 -1.402 9.693 1.00 0.00 C ATOM 98 C LYS A 7 -4.762 -2.758 9.576 1.00 0.00 C ATOM 99 O LYS A 7 -5.586 -3.098 10.423 1.00 0.00 O ATOM 100 CB LYS A 7 -4.924 -0.281 9.093 1.00 0.00 C ATOM 101 CG LYS A 7 -4.389 1.076 9.551 1.00 0.00 C ATOM 102 CD LYS A 7 -5.096 2.227 8.833 1.00 0.00 C ATOM 103 CE LYS A 7 -6.597 2.212 9.129 1.00 0.00 C ATOM 104 NZ LYS A 7 -7.278 3.338 8.462 1.00 0.00 N ATOM 0 H LYS A 7 -2.688 -0.812 8.234 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.941 -1.211 10.758 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.907 -0.341 8.005 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.963 -0.396 9.402 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.526 1.178 10.628 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.317 1.130 9.360 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.668 3.178 9.151 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.932 2.147 7.758 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.029 1.270 8.791 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.760 2.270 10.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.295 3.306 8.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.880 4.236 8.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.140 3.267 7.434 1.00 0.00 H new ATOM 118 N LYS A 8 -4.437 -3.533 8.534 1.00 0.00 N ATOM 119 CA LYS A 8 -5.007 -4.861 8.355 1.00 0.00 C ATOM 120 C LYS A 8 -4.408 -5.846 9.359 1.00 0.00 C ATOM 121 O LYS A 8 -5.082 -6.787 9.778 1.00 0.00 O ATOM 122 CB LYS A 8 -4.758 -5.312 6.914 1.00 0.00 C ATOM 123 CG LYS A 8 -5.372 -6.691 6.653 1.00 0.00 C ATOM 124 CD LYS A 8 -5.251 -7.077 5.176 1.00 0.00 C ATOM 125 CE LYS A 8 -3.783 -7.202 4.761 1.00 0.00 C ATOM 126 NZ LYS A 8 -3.666 -7.625 3.353 1.00 0.00 N ATOM 0 H LYS A 8 -3.780 -3.257 7.804 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.081 -4.830 8.539 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.184 -4.584 6.223 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.686 -5.345 6.720 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.872 -7.438 7.270 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.422 -6.687 6.946 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.764 -8.022 5.000 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.745 -6.327 4.559 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.279 -6.245 4.900 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.280 -7.924 5.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.661 -7.702 3.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.127 -8.549 3.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.127 -6.923 2.740 1.00 0.00 H new ATOM 140 N VAL A 9 -3.148 -5.640 9.753 1.00 0.00 N ATOM 141 CA VAL A 9 -2.488 -6.498 10.729 1.00 0.00 C ATOM 142 C VAL A 9 -2.988 -6.147 12.130 1.00 0.00 C ATOM 143 O VAL A 9 -3.185 -7.040 12.951 1.00 0.00 O ATOM 144 CB VAL A 9 -0.971 -6.293 10.636 1.00 0.00 C ATOM 145 CG1 VAL A 9 -0.250 -7.002 11.781 1.00 0.00 C ATOM 146 CG2 VAL A 9 -0.451 -6.849 9.309 1.00 0.00 C ATOM 0 H VAL A 9 -2.565 -4.879 9.405 1.00 0.00 H new ATOM 0 HA VAL A 9 -2.718 -7.544 10.524 1.00 0.00 H new ATOM 0 HB VAL A 9 -0.774 -5.223 10.700 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.824 -6.840 11.690 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -0.598 -6.602 12.733 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -0.461 -8.071 11.737 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.627 -6.700 9.250 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.674 -7.914 9.248 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.935 -6.329 8.482 1.00 0.00 H new ATOM 156 N VAL A 10 -3.197 -4.858 12.402 1.00 0.00 N ATOM 157 CA VAL A 10 -3.715 -4.404 13.692 1.00 0.00 C ATOM 158 C VAL A 10 -5.174 -4.840 13.828 1.00 0.00 C ATOM 159 O VAL A 10 -5.647 -5.060 14.939 1.00 0.00 O ATOM 160 CB VAL A 10 -3.585 -2.879 13.776 1.00 0.00 C ATOM 161 CG1 VAL A 10 -4.291 -2.319 15.010 1.00 0.00 C ATOM 162 CG2 VAL A 10 -2.110 -2.490 13.854 1.00 0.00 C ATOM 0 H VAL A 10 -3.013 -4.105 11.739 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.145 -4.846 14.509 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.051 -2.464 12.882 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.176 -1.235 15.034 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.351 -2.571 14.969 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -3.850 -2.751 15.909 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.022 -1.405 13.914 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.662 -2.939 14.740 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.592 -2.847 12.964 1.00 0.00 H new ATOM 172 N GLY A 11 -5.893 -4.966 12.706 1.00 0.00 N ATOM 173 CA GLY A 11 -7.286 -5.391 12.721 1.00 0.00 C ATOM 174 C GLY A 11 -7.433 -6.815 13.254 1.00 0.00 C ATOM 175 O GLY A 11 -8.467 -7.152 13.830 1.00 0.00 O ATOM 0 H GLY A 11 -5.524 -4.777 11.774 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.869 -4.708 13.339 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.695 -5.335 11.712 1.00 0.00 H new ATOM 179 N ALA A 12 -6.408 -7.653 13.068 1.00 0.00 N ATOM 180 CA ALA A 12 -6.423 -9.017 13.569 1.00 0.00 C ATOM 181 C ALA A 12 -6.313 -9.030 15.096 1.00 0.00 C ATOM 182 O ALA A 12 -6.753 -9.979 15.743 1.00 0.00 O ATOM 183 CB ALA A 12 -5.268 -9.788 12.937 1.00 0.00 C ATOM 0 H ALA A 12 -5.555 -7.401 12.569 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.366 -9.494 13.301 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -5.270 -10.814 13.306 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.383 -9.792 11.853 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.324 -9.310 13.199 1.00 0.00 H new ATOM 189 N LEU A 13 -5.724 -7.976 15.673 1.00 0.00 N ATOM 190 CA LEU A 13 -5.586 -7.826 17.116 1.00 0.00 C ATOM 191 C LEU A 13 -6.856 -7.242 17.735 1.00 0.00 C ATOM 192 O LEU A 13 -6.885 -6.959 18.933 1.00 0.00 O ATOM 193 CB LEU A 13 -4.381 -6.934 17.431 1.00 0.00 C ATOM 194 CG LEU A 13 -3.101 -7.399 16.731 1.00 0.00 C ATOM 195 CD1 LEU A 13 -1.971 -6.427 17.068 1.00 0.00 C ATOM 196 CD2 LEU A 13 -2.694 -8.799 17.194 1.00 0.00 C ATOM 0 H LEU A 13 -5.328 -7.200 15.142 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.427 -8.813 17.551 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.603 -5.910 17.130 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.216 -6.920 18.508 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.287 -7.426 15.657 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.054 -6.749 16.574 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.236 -5.427 16.724 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.815 -6.410 18.147 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.782 -9.102 16.679 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.518 -8.790 18.270 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.492 -9.505 16.963 1.00 0.00 H new ATOM 208 N GLY A 14 -7.906 -7.061 16.929 1.00 0.00 N ATOM 209 CA GLY A 14 -9.158 -6.472 17.379 1.00 0.00 C ATOM 210 C GLY A 14 -9.101 -4.946 17.377 1.00 0.00 C ATOM 211 O GLY A 14 -10.035 -4.288 17.836 1.00 0.00 O ATOM 0 H GLY A 14 -7.906 -7.322 15.943 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.970 -6.806 16.733 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.385 -6.826 18.385 1.00 0.00 H new