USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 107 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 111 N VAL A 8 -6.464 -13.421 -1.078 1.00 0.00 N ATOM 112 CA VAL A 8 -5.549 -13.603 -2.200 1.00 0.00 C ATOM 113 C VAL A 8 -4.115 -13.225 -1.840 1.00 0.00 C ATOM 114 O VAL A 8 -3.184 -13.575 -2.564 1.00 0.00 O ATOM 115 CB VAL A 8 -6.062 -12.843 -3.427 1.00 0.00 C ATOM 116 CG1 VAL A 8 -5.234 -13.160 -4.673 1.00 0.00 C ATOM 117 CG2 VAL A 8 -7.516 -13.226 -3.712 1.00 0.00 C ATOM 0 HA VAL A 8 -5.522 -14.664 -2.449 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.980 -11.779 -3.204 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -5.628 -12.603 -5.523 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -4.196 -12.876 -4.502 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.288 -14.228 -4.883 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -7.871 -12.680 -4.586 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.579 -14.297 -3.903 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -8.134 -12.973 -2.851 1.00 0.00 H new ATOM 127 N LYS A 9 -3.916 -12.521 -0.719 1.00 0.00 N ATOM 128 CA LYS A 9 -2.570 -12.212 -0.240 1.00 0.00 C ATOM 129 C LYS A 9 -1.816 -13.497 0.102 1.00 0.00 C ATOM 130 O LYS A 9 -0.608 -13.468 0.309 1.00 0.00 O ATOM 131 CB LYS A 9 -2.642 -11.286 0.976 1.00 0.00 C ATOM 132 CG LYS A 9 -3.392 -9.994 0.636 1.00 0.00 C ATOM 133 CD LYS A 9 -3.398 -9.029 1.824 1.00 0.00 C ATOM 134 CE LYS A 9 -4.134 -9.645 3.016 1.00 0.00 C ATOM 135 NZ LYS A 9 -4.176 -8.712 4.157 1.00 0.00 N1+ ATOM 0 H LYS A 9 -4.667 -12.158 -0.132 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.025 -11.699 -1.033 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.144 -11.797 1.798 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.634 -11.047 1.317 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.924 -9.514 -0.223 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.417 -10.230 0.350 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.374 -8.787 2.108 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.879 -8.094 1.537 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.150 -9.910 2.722 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.638 -10.568 3.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.681 -9.156 4.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.206 -8.479 4.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.671 -7.842 3.876 1.00 0.00 H new ATOM 149 N LYS A 10 -2.526 -14.629 0.158 1.00 0.00 N ATOM 150 CA LYS A 10 -1.943 -15.946 0.372 1.00 0.00 C ATOM 151 C LYS A 10 -0.997 -16.307 -0.770 1.00 0.00 C ATOM 152 O LYS A 10 -0.011 -17.013 -0.555 1.00 0.00 O ATOM 153 CB LYS A 10 -3.096 -16.949 0.465 1.00 0.00 C ATOM 154 CG LYS A 10 -2.627 -18.401 0.515 1.00 0.00 C ATOM 155 CD LYS A 10 -3.831 -19.349 0.610 1.00 0.00 C ATOM 156 CE LYS A 10 -4.761 -19.181 -0.595 1.00 0.00 C ATOM 157 NZ LYS A 10 -5.879 -20.142 -0.537 1.00 0.00 N1+ ATOM 0 H LYS A 10 -3.540 -14.649 0.053 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.356 -15.960 1.290 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.686 -16.733 1.356 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.755 -16.816 -0.393 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.043 -18.632 -0.376 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.971 -18.549 1.373 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.482 -20.380 0.663 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.382 -19.151 1.529 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.152 -18.164 -0.618 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.198 -19.328 -1.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.495 -20.008 -1.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.504 -21.112 -0.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.428 -19.984 0.332 1.00 0.00 H new ATOM 171 N LEU A 11 -1.289 -15.824 -1.980 1.00 0.00 N ATOM 172 CA LEU A 11 -0.434 -16.049 -3.136 1.00 0.00 C ATOM 173 C LEU A 11 0.676 -15.007 -3.151 1.00 0.00 C ATOM 174 O LEU A 11 1.811 -15.320 -3.503 1.00 0.00 O ATOM 175 CB LEU A 11 -1.271 -15.916 -4.413 1.00 0.00 C ATOM 176 CG LEU A 11 -1.924 -17.229 -4.856 1.00 0.00 C ATOM 177 CD1 LEU A 11 -0.850 -18.221 -5.303 1.00 0.00 C ATOM 178 CD2 LEU A 11 -2.772 -17.845 -3.746 1.00 0.00 C ATOM 0 H LEU A 11 -2.121 -15.269 -2.180 1.00 0.00 H new ATOM 0 HA LEU A 11 0.002 -17.047 -3.083 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.048 -15.169 -4.252 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.635 -15.546 -5.218 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.586 -17.004 -5.692 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.322 -19.152 -5.616 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.290 -17.799 -6.138 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.171 -18.420 -4.474 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.217 -18.774 -4.101 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.143 -18.052 -2.880 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.562 -17.149 -3.463 1.00 0.00 H new ATOM 190 N THR A 12 0.353 -13.769 -2.772 1.00 0.00 N ATOM 191 CA THR A 12 1.322 -12.690 -2.837 1.00 0.00 C ATOM 192 C THR A 12 2.395 -12.709 -1.756 1.00 0.00 C ATOM 193 O THR A 12 3.506 -12.246 -2.001 1.00 0.00 O ATOM 194 CB THR A 12 0.645 -11.323 -2.968 1.00 0.00 C ATOM 195 OG1 THR A 12 0.352 -10.807 -1.692 1.00 0.00 O ATOM 196 CG2 THR A 12 -0.644 -11.394 -3.786 1.00 0.00 C ATOM 0 H THR A 12 -0.565 -13.497 -2.421 1.00 0.00 H new ATOM 0 HA THR A 12 1.878 -12.878 -3.755 1.00 0.00 H new ATOM 0 HB THR A 12 1.342 -10.668 -3.491 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.079 -9.932 -1.784 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.088 -10.401 -3.852 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.419 -11.758 -4.789 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.345 -12.074 -3.302 1.00 0.00 H new ATOM 204 N LYS A 13 2.090 -13.234 -0.563 1.00 0.00 N ATOM 205 CA LYS A 13 3.079 -13.281 0.510 1.00 0.00 C ATOM 206 C LYS A 13 4.237 -14.204 0.136 1.00 0.00 C ATOM 207 O LYS A 13 5.339 -14.052 0.657 1.00 0.00 O ATOM 208 CB LYS A 13 2.416 -13.737 1.811 1.00 0.00 C ATOM 209 CG LYS A 13 1.953 -15.193 1.748 1.00 0.00 C ATOM 210 CD LYS A 13 1.291 -15.580 3.069 1.00 0.00 C ATOM 211 CE LYS A 13 0.912 -17.062 3.036 1.00 0.00 C ATOM 212 NZ LYS A 13 0.283 -17.487 4.301 1.00 0.00 N1+ ATOM 0 H LYS A 13 1.179 -13.626 -0.322 1.00 0.00 H new ATOM 0 HA LYS A 13 3.485 -12.280 0.659 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.119 -13.617 2.636 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.561 -13.095 2.025 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.250 -15.326 0.925 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.803 -15.847 1.551 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.971 -15.386 3.899 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.403 -14.970 3.235 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.227 -17.245 2.208 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.803 -17.663 2.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.038 -18.496 4.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.947 -17.334 5.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.580 -16.930 4.464 1.00 0.00 H new ATOM 226 N ALA A 14 3.995 -15.160 -0.766 1.00 0.00 N ATOM 227 CA ALA A 14 5.036 -16.050 -1.248 1.00 0.00 C ATOM 228 C ALA A 14 5.857 -15.380 -2.346 1.00 0.00 C ATOM 229 O ALA A 14 7.048 -15.655 -2.478 1.00 0.00 O ATOM 230 CB ALA A 14 4.386 -17.328 -1.777 1.00 0.00 C ATOM 0 H ALA A 14 3.077 -15.332 -1.175 1.00 0.00 H new ATOM 0 HA ALA A 14 5.712 -16.291 -0.427 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.158 -18.005 -2.142 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.829 -17.812 -0.975 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.706 -17.080 -2.592 1.00 0.00 H new ATOM 236 N ILE A 15 5.237 -14.500 -3.136 1.00 0.00 N ATOM 237 CA ILE A 15 5.928 -13.804 -4.214 1.00 0.00 C ATOM 238 C ILE A 15 6.815 -12.692 -3.655 1.00 0.00 C ATOM 239 O ILE A 15 7.898 -12.440 -4.178 1.00 0.00 O ATOM 240 CB ILE A 15 4.898 -13.249 -5.208 1.00 0.00 C ATOM 241 CG1 ILE A 15 4.210 -14.423 -5.920 1.00 0.00 C ATOM 242 CG2 ILE A 15 5.562 -12.327 -6.235 1.00 0.00 C ATOM 243 CD1 ILE A 15 3.035 -13.953 -6.777 1.00 0.00 C ATOM 0 H ILE A 15 4.251 -14.254 -3.045 1.00 0.00 H new ATOM 0 HA ILE A 15 6.576 -14.506 -4.739 1.00 0.00 H new ATOM 0 HB ILE A 15 4.161 -12.661 -4.661 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.934 -14.943 -6.548 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.857 -15.141 -5.180 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.808 -11.949 -6.926 1.00 0.00 H new ATOM 0 HG22 ILE A 15 6.035 -11.490 -5.721 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.316 -12.884 -6.791 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.574 -14.812 -7.265 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.299 -13.456 -6.145 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.393 -13.255 -7.534 1.00 0.00 H new ATOM 255 N LEU A 16 6.373 -12.022 -2.587 1.00 0.00 N ATOM 256 CA LEU A 16 7.156 -10.970 -1.961 1.00 0.00 C ATOM 257 C LEU A 16 8.418 -11.537 -1.305 1.00 0.00 C ATOM 258 O LEU A 16 9.327 -10.780 -0.971 1.00 0.00 O ATOM 259 CB LEU A 16 6.287 -10.234 -0.936 1.00 0.00 C ATOM 260 CG LEU A 16 5.148 -9.457 -1.607 1.00 0.00 C ATOM 261 CD1 LEU A 16 4.171 -8.968 -0.543 1.00 0.00 C ATOM 262 CD2 LEU A 16 5.682 -8.244 -2.373 1.00 0.00 C ATOM 0 H LEU A 16 5.472 -12.196 -2.141 1.00 0.00 H new ATOM 0 HA LEU A 16 7.480 -10.265 -2.727 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.870 -10.953 -0.230 1.00 0.00 H new ATOM 0 HB3 LEU A 16 6.907 -9.546 -0.361 1.00 0.00 H new ATOM 0 HG LEU A 16 4.650 -10.127 -2.308 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.361 -8.416 -1.019 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.760 -9.823 -0.006 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.692 -8.316 0.157 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.851 -7.713 -2.838 1.00 0.00 H new ATOM 0 HD22 LEU A 16 6.199 -7.577 -1.683 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.377 -8.577 -3.144 1.00 0.00 H new ATOM 274 N ALA A 17 8.479 -12.859 -1.120 1.00 0.00 N ATOM 275 CA ALA A 17 9.672 -13.516 -0.610 1.00 0.00 C ATOM 276 C ALA A 17 10.633 -13.856 -1.749 1.00 0.00 C ATOM 277 O ALA A 17 11.826 -14.037 -1.515 1.00 0.00 O ATOM 278 CB ALA A 17 9.258 -14.788 0.126 1.00 0.00 C ATOM 0 H ALA A 17 7.706 -13.494 -1.320 1.00 0.00 H new ATOM 0 HA ALA A 17 10.188 -12.843 0.074 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.145 -15.289 0.513 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.597 -14.531 0.953 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.736 -15.453 -0.562 1.00 0.00 H new ATOM 284 N VAL A 18 10.117 -13.948 -2.979 1.00 0.00 N ATOM 285 CA VAL A 18 10.929 -14.270 -4.145 1.00 0.00 C ATOM 286 C VAL A 18 11.499 -12.980 -4.737 1.00 0.00 C ATOM 287 O VAL A 18 12.608 -12.983 -5.272 1.00 0.00 O ATOM 288 CB VAL A 18 10.049 -14.997 -5.171 1.00 0.00 C ATOM 289 CG1 VAL A 18 10.772 -15.177 -6.507 1.00 0.00 C ATOM 290 CG2 VAL A 18 9.673 -16.376 -4.633 1.00 0.00 C ATOM 0 H VAL A 18 9.130 -13.801 -3.188 1.00 0.00 H new ATOM 0 HA VAL A 18 11.760 -14.918 -3.865 1.00 0.00 H new ATOM 0 HB VAL A 18 9.159 -14.389 -5.335 1.00 0.00 H new ATOM 0 HG11 VAL A 18 10.118 -15.695 -7.208 1.00 0.00 H new ATOM 0 HG12 VAL A 18 11.036 -14.200 -6.912 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.678 -15.764 -6.354 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.048 -16.893 -5.361 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.578 -16.956 -4.455 1.00 0.00 H new ATOM 0 HG23 VAL A 18 9.124 -16.264 -3.698 1.00 0.00 H new