USER MOD reduce.3.24.130724 H: found=0, std=0, add=85, rem=0, adj=1 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+ -169:sc=-0.00961 (180deg=-0.145) USER MOD ----------------------------------------------------------------- ATOM 61 N ILE A 5 -1.944 -1.757 4.940 1.00 0.00 N ATOM 62 CA ILE A 5 -1.515 -3.076 5.375 1.00 0.00 C ATOM 63 C ILE A 5 -1.282 -3.072 6.884 1.00 0.00 C ATOM 64 O ILE A 5 -1.584 -4.059 7.555 1.00 0.00 O ATOM 65 CB ILE A 5 -0.242 -3.467 4.613 1.00 0.00 C ATOM 66 CG1 ILE A 5 -0.577 -3.634 3.126 1.00 0.00 C ATOM 67 CG2 ILE A 5 0.348 -4.760 5.186 1.00 0.00 C ATOM 68 CD1 ILE A 5 0.669 -3.877 2.279 1.00 0.00 C ATOM 0 HA ILE A 5 -2.288 -3.813 5.159 1.00 0.00 H new ATOM 0 HB ILE A 5 0.505 -2.681 4.725 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -1.267 -4.469 3.002 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -1.089 -2.741 2.768 1.00 0.00 H new ATOM 0 HG21 ILE A 5 1.250 -5.024 4.635 1.00 0.00 H new ATOM 0 HG22 ILE A 5 0.595 -4.613 6.237 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -0.381 -5.565 5.094 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.382 -3.989 1.233 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.348 -3.031 2.380 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.168 -4.785 2.618 1.00 0.00 H new ATOM 80 N VAL A 6 -0.748 -1.974 7.428 1.00 0.00 N ATOM 81 CA VAL A 6 -0.490 -1.876 8.861 1.00 0.00 C ATOM 82 C VAL A 6 -1.801 -1.937 9.640 1.00 0.00 C ATOM 83 O VAL A 6 -1.878 -2.612 10.662 1.00 0.00 O ATOM 84 CB VAL A 6 0.262 -0.575 9.167 1.00 0.00 C ATOM 85 CG1 VAL A 6 0.532 -0.450 10.667 1.00 0.00 C ATOM 86 CG2 VAL A 6 1.603 -0.547 8.430 1.00 0.00 C ATOM 0 H VAL A 6 -0.488 -1.144 6.896 1.00 0.00 H new ATOM 0 HA VAL A 6 0.130 -2.718 9.170 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.362 0.255 8.835 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.066 0.479 10.864 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.414 -0.446 11.208 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.137 -1.294 10.999 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.124 0.383 8.658 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.212 -1.392 8.751 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.429 -0.612 7.356 1.00 0.00 H new ATOM 96 N LYS A 7 -2.841 -1.245 9.163 1.00 0.00 N ATOM 97 CA LYS A 7 -4.139 -1.263 9.825 1.00 0.00 C ATOM 98 C LYS A 7 -4.799 -2.632 9.694 1.00 0.00 C ATOM 99 O LYS A 7 -5.597 -3.009 10.549 1.00 0.00 O ATOM 100 CB LYS A 7 -5.037 -0.164 9.249 1.00 0.00 C ATOM 101 CG LYS A 7 -4.491 1.240 9.513 1.00 0.00 C ATOM 102 CD LYS A 7 -4.355 1.537 11.011 1.00 0.00 C ATOM 103 CE LYS A 7 -3.952 3.000 11.203 1.00 0.00 C ATOM 104 NZ LYS A 7 -3.811 3.323 12.636 1.00 0.00 N ATOM 0 H LYS A 7 -2.804 -0.668 8.323 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.990 -1.069 10.887 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.143 -0.313 8.174 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.033 -0.250 9.682 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.518 1.345 9.034 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.152 1.977 9.057 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.298 1.338 11.520 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.608 0.881 11.457 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.011 3.193 10.688 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.701 3.650 10.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.537 4.321 12.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.717 3.160 13.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.079 2.717 13.058 1.00 0.00 H new ATOM 118 N LYS A 8 -4.474 -3.381 8.633 1.00 0.00 N ATOM 119 CA LYS A 8 -5.007 -4.720 8.426 1.00 0.00 C ATOM 120 C LYS A 8 -4.388 -5.704 9.417 1.00 0.00 C ATOM 121 O LYS A 8 -5.047 -6.659 9.820 1.00 0.00 O ATOM 122 CB LYS A 8 -4.747 -5.134 6.975 1.00 0.00 C ATOM 123 CG LYS A 8 -5.229 -6.558 6.691 1.00 0.00 C ATOM 124 CD LYS A 8 -5.014 -6.878 5.211 1.00 0.00 C ATOM 125 CE LYS A 8 -5.519 -8.281 4.872 1.00 0.00 C ATOM 126 NZ LYS A 8 -4.780 -9.325 5.605 1.00 0.00 N ATOM 0 H LYS A 8 -3.836 -3.071 7.900 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.082 -4.726 8.605 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.252 -4.439 6.304 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.680 -5.063 6.763 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.684 -7.269 7.312 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.284 -6.655 6.946 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.535 -6.143 4.597 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.954 -6.802 4.969 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.580 -8.352 5.111 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.421 -8.452 3.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.019 -10.259 5.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.758 -9.160 5.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.041 -9.293 6.611 1.00 0.00 H new ATOM 140 N VAL A 9 -3.129 -5.476 9.811 1.00 0.00 N ATOM 141 CA VAL A 9 -2.457 -6.321 10.791 1.00 0.00 C ATOM 142 C VAL A 9 -2.991 -5.999 12.184 1.00 0.00 C ATOM 143 O VAL A 9 -3.144 -6.902 13.005 1.00 0.00 O ATOM 144 CB VAL A 9 -0.947 -6.066 10.717 1.00 0.00 C ATOM 145 CG1 VAL A 9 -0.214 -6.709 11.896 1.00 0.00 C ATOM 146 CG2 VAL A 9 -0.385 -6.653 9.425 1.00 0.00 C ATOM 0 H VAL A 9 -2.557 -4.708 9.461 1.00 0.00 H new ATOM 0 HA VAL A 9 -2.648 -7.373 10.580 1.00 0.00 H new ATOM 0 HB VAL A 9 -0.794 -4.987 10.748 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.854 -6.509 11.813 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -0.590 -6.291 12.830 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -0.384 -7.786 11.886 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.688 -6.469 9.378 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.570 -7.727 9.403 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.871 -6.183 8.570 1.00 0.00 H new ATOM 156 N VAL A 10 -3.281 -4.726 12.460 1.00 0.00 N ATOM 157 CA VAL A 10 -3.839 -4.319 13.744 1.00 0.00 C ATOM 158 C VAL A 10 -5.276 -4.825 13.848 1.00 0.00 C ATOM 159 O VAL A 10 -5.758 -5.095 14.946 1.00 0.00 O ATOM 160 CB VAL A 10 -3.781 -2.791 13.847 1.00 0.00 C ATOM 161 CG1 VAL A 10 -4.558 -2.275 15.059 1.00 0.00 C ATOM 162 CG2 VAL A 10 -2.328 -2.343 13.987 1.00 0.00 C ATOM 0 H VAL A 10 -3.136 -3.958 11.805 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.265 -4.745 14.566 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.231 -2.385 12.941 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.493 -1.188 15.097 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.603 -2.573 14.975 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.133 -2.696 15.970 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.288 -1.256 14.060 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.896 -2.783 14.886 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.761 -2.669 13.115 1.00 0.00 H new ATOM 172 N GLY A 11 -5.971 -4.961 12.711 1.00 0.00 N ATOM 173 CA GLY A 11 -7.336 -5.459 12.684 1.00 0.00 C ATOM 174 C GLY A 11 -7.420 -6.904 13.175 1.00 0.00 C ATOM 175 O GLY A 11 -8.450 -7.318 13.707 1.00 0.00 O ATOM 0 H GLY A 11 -5.597 -4.727 11.791 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.967 -4.825 13.307 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.726 -5.396 11.668 1.00 0.00 H new ATOM 179 N ALA A 12 -6.339 -7.674 13.001 1.00 0.00 N ATOM 180 CA ALA A 12 -6.271 -9.045 13.480 1.00 0.00 C ATOM 181 C ALA A 12 -6.187 -9.080 15.005 1.00 0.00 C ATOM 182 O ALA A 12 -6.606 -10.056 15.630 1.00 0.00 O ATOM 183 CB ALA A 12 -5.055 -9.731 12.856 1.00 0.00 C ATOM 0 H ALA A 12 -5.494 -7.359 12.525 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.176 -9.576 13.186 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.996 -10.760 13.210 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.152 -9.726 11.770 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.149 -9.197 13.142 1.00 0.00 H new ATOM 189 N LEU A 13 -5.645 -8.018 15.608 1.00 0.00 N ATOM 190 CA LEU A 13 -5.532 -7.892 17.055 1.00 0.00 C ATOM 191 C LEU A 13 -6.836 -7.384 17.667 1.00 0.00 C ATOM 192 O LEU A 13 -6.901 -7.137 18.870 1.00 0.00 O ATOM 193 CB LEU A 13 -4.372 -6.950 17.407 1.00 0.00 C ATOM 194 CG LEU A 13 -3.057 -7.341 16.727 1.00 0.00 C ATOM 195 CD1 LEU A 13 -1.987 -6.312 17.094 1.00 0.00 C ATOM 196 CD2 LEU A 13 -2.584 -8.725 17.174 1.00 0.00 C ATOM 0 H LEU A 13 -5.271 -7.218 15.097 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.330 -8.879 17.472 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.636 -5.933 17.117 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.229 -6.947 18.488 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.223 -7.367 15.650 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.045 -6.580 16.615 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.299 -5.325 16.753 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.853 -6.297 18.176 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.648 -8.970 16.671 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.427 -8.725 18.253 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.339 -9.468 16.917 1.00 0.00 H new ATOM 208 N GLY A 14 -7.881 -7.226 16.846 1.00 0.00 N ATOM 209 CA GLY A 14 -9.159 -6.696 17.297 1.00 0.00 C ATOM 210 C GLY A 14 -9.150 -5.169 17.356 1.00 0.00 C ATOM 211 O GLY A 14 -10.113 -4.566 17.823 1.00 0.00 O ATOM 0 H GLY A 14 -7.858 -7.463 15.854 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.949 -7.029 16.624 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.391 -7.097 18.284 1.00 0.00 H new