USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 118 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 6 LYS NZ :NH3+ -152:sc= -0.0425 (180deg=-0.236) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 4 -5.420 -0.731 -0.136 1.00 0.00 N ATOM 72 CA LEU A 4 -4.376 -0.036 -0.837 1.00 0.00 C ATOM 73 C LEU A 4 -3.387 0.489 0.177 1.00 0.00 C ATOM 74 O LEU A 4 -2.202 0.617 -0.108 1.00 0.00 O ATOM 75 CB LEU A 4 -4.917 1.099 -1.653 1.00 0.00 C ATOM 76 CG LEU A 4 -4.768 0.953 -3.169 1.00 0.00 C ATOM 77 CD1 LEU A 4 -5.487 -0.296 -3.654 1.00 0.00 C ATOM 78 CD2 LEU A 4 -5.303 2.190 -3.876 1.00 0.00 C ATOM 0 HA LEU A 4 -3.892 -0.730 -1.524 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.975 1.219 -1.420 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.417 2.016 -1.343 1.00 0.00 H new ATOM 0 HG LEU A 4 -3.709 0.853 -3.407 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.372 -0.386 -4.734 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.059 -1.174 -3.169 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.546 -0.225 -3.407 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.190 2.071 -4.954 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.358 2.320 -3.634 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.745 3.067 -3.547 1.00 0.00 H new ATOM 90 N PHE A 5 -3.870 0.723 1.402 1.00 0.00 N ATOM 91 CA PHE A 5 -3.002 1.158 2.474 1.00 0.00 C ATOM 92 C PHE A 5 -1.984 0.075 2.686 1.00 0.00 C ATOM 93 O PHE A 5 -0.863 0.301 3.141 1.00 0.00 O ATOM 94 CB PHE A 5 -3.810 1.362 3.736 1.00 0.00 C ATOM 95 CG PHE A 5 -2.966 1.538 4.961 1.00 0.00 C ATOM 96 CD1 PHE A 5 -2.569 2.800 5.355 1.00 0.00 C ATOM 97 CD2 PHE A 5 -2.554 0.443 5.701 1.00 0.00 C ATOM 98 CE1 PHE A 5 -1.774 2.974 6.472 1.00 0.00 C ATOM 99 CE2 PHE A 5 -1.760 0.608 6.821 1.00 0.00 C ATOM 100 CZ PHE A 5 -1.369 1.876 7.207 1.00 0.00 C ATOM 0 H PHE A 5 -4.850 0.616 1.663 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.517 2.102 2.225 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.446 2.238 3.613 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.470 0.506 3.878 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.883 3.661 4.784 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.856 -0.550 5.401 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.470 3.966 6.770 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.446 -0.253 7.393 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.748 2.009 8.081 1.00 0.00 H new ATOM 110 N LYS A 6 -2.411 -1.108 2.300 1.00 0.00 N ATOM 111 CA LYS A 6 -1.604 -2.279 2.376 1.00 0.00 C ATOM 112 C LYS A 6 -0.752 -2.365 1.123 1.00 0.00 C ATOM 113 O LYS A 6 0.348 -2.916 1.142 1.00 0.00 O ATOM 114 CB LYS A 6 -2.487 -3.512 2.561 1.00 0.00 C ATOM 115 CG LYS A 6 -3.174 -3.990 1.295 1.00 0.00 C ATOM 116 CD LYS A 6 -3.142 -5.507 1.180 1.00 0.00 C ATOM 117 CE LYS A 6 -1.716 -6.036 1.162 1.00 0.00 C ATOM 118 NZ LYS A 6 -1.408 -6.846 2.373 1.00 0.00 N ATOM 0 H LYS A 6 -3.344 -1.272 1.921 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.940 -2.232 3.239 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.877 -4.324 2.957 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.247 -3.290 3.310 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.208 -3.646 1.289 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.686 -3.548 0.426 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.684 -5.948 2.017 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.657 -5.815 0.270 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.566 -6.645 0.270 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.020 -5.200 1.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.390 -6.790 2.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.945 -6.477 3.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.673 -7.837 2.204 1.00 0.00 H new ATOM 132 N LYS A 7 -1.252 -1.770 0.031 1.00 0.00 N ATOM 133 CA LYS A 7 -0.502 -1.750 -1.207 1.00 0.00 C ATOM 134 C LYS A 7 0.426 -0.566 -1.218 1.00 0.00 C ATOM 135 O LYS A 7 1.377 -0.510 -2.000 1.00 0.00 O ATOM 136 CB LYS A 7 -1.436 -1.721 -2.418 1.00 0.00 C ATOM 137 CG LYS A 7 -0.707 -1.790 -3.754 1.00 0.00 C ATOM 138 CD LYS A 7 -1.186 -0.709 -4.712 1.00 0.00 C ATOM 139 CE LYS A 7 -0.512 0.626 -4.435 1.00 0.00 C ATOM 140 NZ LYS A 7 0.783 0.759 -5.159 1.00 0.00 N ATOM 0 H LYS A 7 -2.160 -1.306 -0.009 1.00 0.00 H new ATOM 0 HA LYS A 7 0.088 -2.664 -1.272 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.131 -2.558 -2.350 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.031 -0.808 -2.385 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.365 -1.682 -3.590 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.863 -2.770 -4.204 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.980 -1.015 -5.738 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.267 -0.597 -4.623 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.178 1.437 -4.731 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.341 0.730 -3.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.209 1.683 -4.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.429 0.001 -4.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.617 0.686 -6.183 1.00 0.00 H new ATOM 154 N ILE A 8 0.162 0.376 -0.333 1.00 0.00 N ATOM 155 CA ILE A 8 0.992 1.551 -0.249 1.00 0.00 C ATOM 156 C ILE A 8 2.055 1.389 0.821 1.00 0.00 C ATOM 157 O ILE A 8 3.161 1.920 0.711 1.00 0.00 O ATOM 158 CB ILE A 8 0.151 2.818 0.018 1.00 0.00 C ATOM 159 CG1 ILE A 8 -0.650 3.189 -1.228 1.00 0.00 C ATOM 160 CG2 ILE A 8 1.035 3.978 0.450 1.00 0.00 C ATOM 161 CD1 ILE A 8 -1.730 4.213 -0.962 1.00 0.00 C ATOM 0 H ILE A 8 -0.613 0.348 0.329 1.00 0.00 H new ATOM 0 HA ILE A 8 1.486 1.670 -1.213 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.543 2.605 0.831 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.030 3.577 -1.986 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.106 2.289 -1.640 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.418 4.858 0.632 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.564 3.711 1.365 1.00 0.00 H new ATOM 0 HG23 ILE A 8 1.757 4.198 -0.336 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.261 4.431 -1.889 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.431 3.819 -0.226 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.278 5.128 -0.579 1.00 0.00 H new ATOM 173 N GLY A 9 1.712 0.639 1.844 1.00 0.00 N ATOM 174 CA GLY A 9 2.640 0.390 2.926 1.00 0.00 C ATOM 175 C GLY A 9 3.691 -0.627 2.536 1.00 0.00 C ATOM 176 O GLY A 9 4.820 -0.603 3.030 1.00 0.00 O ATOM 0 H GLY A 9 0.801 0.192 1.950 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.125 1.323 3.212 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.094 0.033 3.799 1.00 0.00 H new ATOM 180 N ALA A 10 3.335 -1.531 1.639 1.00 0.00 N ATOM 181 CA ALA A 10 4.286 -2.532 1.218 1.00 0.00 C ATOM 182 C ALA A 10 5.279 -1.949 0.244 1.00 0.00 C ATOM 183 O ALA A 10 6.466 -2.248 0.324 1.00 0.00 O ATOM 184 CB ALA A 10 3.604 -3.756 0.636 1.00 0.00 C ATOM 0 H ALA A 10 2.416 -1.589 1.200 1.00 0.00 H new ATOM 0 HA ALA A 10 4.827 -2.861 2.105 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.358 -4.483 0.333 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.952 -4.201 1.388 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.011 -3.464 -0.231 1.00 0.00 H new ATOM 190 N VAL A 11 4.824 -1.079 -0.649 1.00 0.00 N ATOM 191 CA VAL A 11 5.761 -0.452 -1.561 1.00 0.00 C ATOM 192 C VAL A 11 6.836 0.218 -0.723 1.00 0.00 C ATOM 193 O VAL A 11 8.007 0.268 -1.095 1.00 0.00 O ATOM 194 CB VAL A 11 5.088 0.578 -2.483 1.00 0.00 C ATOM 195 CG1 VAL A 11 6.121 1.244 -3.381 1.00 0.00 C ATOM 196 CG2 VAL A 11 3.996 -0.086 -3.305 1.00 0.00 C ATOM 0 H VAL A 11 3.849 -0.801 -0.758 1.00 0.00 H new ATOM 0 HA VAL A 11 6.184 -1.215 -2.214 1.00 0.00 H new ATOM 0 HB VAL A 11 4.628 1.352 -1.869 1.00 0.00 H new ATOM 0 HG11 VAL A 11 5.627 1.970 -4.027 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.864 1.752 -2.766 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.612 0.488 -3.994 1.00 0.00 H new ATOM 0 HG21 VAL A 11 3.528 0.654 -3.953 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.430 -0.879 -3.914 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.246 -0.511 -2.638 1.00 0.00 H new ATOM 206 N LEU A 12 6.413 0.665 0.456 1.00 0.00 N ATOM 207 CA LEU A 12 7.304 1.264 1.432 1.00 0.00 C ATOM 208 C LEU A 12 8.478 0.328 1.660 1.00 0.00 C ATOM 209 O LEU A 12 9.608 0.748 1.903 1.00 0.00 O ATOM 210 CB LEU A 12 6.545 1.433 2.744 1.00 0.00 C ATOM 211 CG LEU A 12 7.318 2.107 3.883 1.00 0.00 C ATOM 212 CD1 LEU A 12 8.141 1.083 4.649 1.00 0.00 C ATOM 213 CD2 LEU A 12 8.211 3.221 3.350 1.00 0.00 C ATOM 0 H LEU A 12 5.440 0.620 0.758 1.00 0.00 H new ATOM 0 HA LEU A 12 7.661 2.231 1.076 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.644 2.015 2.548 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.221 0.449 3.083 1.00 0.00 H new ATOM 0 HG LEU A 12 6.595 2.551 4.567 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.683 1.580 5.454 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.479 0.326 5.070 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.852 0.608 3.973 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.749 3.684 4.178 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.926 2.806 2.640 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.598 3.972 2.851 1.00 0.00 H new ATOM 225 N LYS A 13 8.165 -0.958 1.569 1.00 0.00 N ATOM 226 CA LYS A 13 9.133 -2.022 1.750 1.00 0.00 C ATOM 227 C LYS A 13 9.884 -2.276 0.459 1.00 0.00 C ATOM 228 O LYS A 13 11.073 -2.598 0.455 1.00 0.00 O ATOM 229 CB LYS A 13 8.408 -3.300 2.163 1.00 0.00 C ATOM 230 CG LYS A 13 7.788 -3.231 3.550 1.00 0.00 C ATOM 231 CD LYS A 13 8.168 -4.437 4.397 1.00 0.00 C ATOM 232 CE LYS A 13 6.951 -5.052 5.073 1.00 0.00 C ATOM 233 NZ LYS A 13 7.047 -4.989 6.558 1.00 0.00 N ATOM 0 H LYS A 13 7.222 -1.291 1.365 1.00 0.00 H new ATOM 0 HA LYS A 13 9.841 -1.725 2.523 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.625 -3.514 1.435 1.00 0.00 H new ATOM 0 HB3 LYS A 13 9.111 -4.133 2.130 1.00 0.00 H new ATOM 0 HG2 LYS A 13 8.114 -2.318 4.049 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.703 -3.176 3.461 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.653 -5.185 3.770 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.893 -4.137 5.154 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.052 -4.530 4.745 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.849 -6.091 4.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.199 -5.418 6.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 7.891 -5.508 6.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 7.119 -3.996 6.859 1.00 0.00 H new ATOM 247 N VAL A 14 9.157 -2.137 -0.636 1.00 0.00 N ATOM 248 CA VAL A 14 9.686 -2.352 -1.959 1.00 0.00 C ATOM 249 C VAL A 14 10.451 -1.123 -2.458 1.00 0.00 C ATOM 250 O VAL A 14 10.923 -1.089 -3.594 1.00 0.00 O ATOM 251 CB VAL A 14 8.524 -2.690 -2.911 1.00 0.00 C ATOM 252 CG1 VAL A 14 8.945 -2.615 -4.373 1.00 0.00 C ATOM 253 CG2 VAL A 14 7.964 -4.066 -2.586 1.00 0.00 C ATOM 0 H VAL A 14 8.173 -1.869 -0.625 1.00 0.00 H new ATOM 0 HA VAL A 14 10.391 -3.182 -1.929 1.00 0.00 H new ATOM 0 HB VAL A 14 7.745 -1.942 -2.761 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.095 -2.861 -5.009 1.00 0.00 H new ATOM 0 HG12 VAL A 14 9.290 -1.606 -4.601 1.00 0.00 H new ATOM 0 HG13 VAL A 14 9.752 -3.324 -4.556 1.00 0.00 H new ATOM 0 HG21 VAL A 14 7.143 -4.294 -3.265 1.00 0.00 H new ATOM 0 HG22 VAL A 14 8.748 -4.814 -2.700 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.599 -4.077 -1.559 1.00 0.00 H new ATOM 263 N LEU A 15 10.565 -0.115 -1.600 1.00 0.00 N ATOM 264 CA LEU A 15 11.258 1.117 -1.948 1.00 0.00 C ATOM 265 C LEU A 15 12.558 1.258 -1.160 1.00 0.00 C ATOM 266 O LEU A 15 13.631 0.995 -1.742 1.00 0.00 O ATOM 267 CB LEU A 15 10.342 2.306 -1.672 1.00 0.00 C ATOM 268 CG LEU A 15 10.340 3.387 -2.755 1.00 0.00 C ATOM 269 CD1 LEU A 15 9.625 2.891 -4.002 1.00 0.00 C ATOM 270 CD2 LEU A 15 9.689 4.660 -2.237 1.00 0.00 C ATOM 271 OXT LEU A 15 12.491 1.631 0.029 1.00 0.00 O ATOM 0 H LEU A 15 10.184 -0.129 -0.654 1.00 0.00 H new ATOM 0 HA LEU A 15 11.512 1.089 -3.008 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.324 1.939 -1.545 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.637 2.761 -0.727 1.00 0.00 H new ATOM 0 HG LEU A 15 11.374 3.612 -3.018 1.00 0.00 H new ATOM 0 HD11 LEU A 15 9.633 3.673 -4.761 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.134 2.007 -4.386 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.594 2.637 -3.754 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.697 5.417 -3.021 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.660 4.450 -1.946 1.00 0.00 H new ATOM 0 HD23 LEU A 15 10.243 5.026 -1.373 1.00 0.00 H new