USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=2 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= -0.0125 USER MOD Single : A 13 LYS NZ :NH3+ -169:sc=-0.00421 (180deg=-0.139) USER MOD ----------------------------------------------------------------- ATOM 111 N VAL A 8 -6.445 -13.094 -1.860 1.00 0.00 N ATOM 112 CA VAL A 8 -5.319 -13.438 -2.722 1.00 0.00 C ATOM 113 C VAL A 8 -3.952 -13.243 -2.070 1.00 0.00 C ATOM 114 O VAL A 8 -2.949 -13.729 -2.590 1.00 0.00 O ATOM 115 CB VAL A 8 -5.427 -12.659 -4.040 1.00 0.00 C ATOM 116 CG1 VAL A 8 -4.488 -13.230 -5.107 1.00 0.00 C ATOM 117 CG2 VAL A 8 -6.852 -12.691 -4.592 1.00 0.00 C ATOM 0 HA VAL A 8 -5.384 -14.508 -2.917 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.143 -11.631 -3.813 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.590 -12.655 -6.027 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.458 -13.171 -4.755 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.746 -14.271 -5.300 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -6.893 -12.130 -5.526 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.148 -13.724 -4.776 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.533 -12.242 -3.869 1.00 0.00 H new ATOM 127 N LYS A 9 -3.880 -12.540 -0.935 1.00 0.00 N ATOM 128 CA LYS A 9 -2.602 -12.254 -0.290 1.00 0.00 C ATOM 129 C LYS A 9 -1.883 -13.527 0.151 1.00 0.00 C ATOM 130 O LYS A 9 -0.696 -13.474 0.470 1.00 0.00 O ATOM 131 CB LYS A 9 -2.796 -11.318 0.907 1.00 0.00 C ATOM 132 CG LYS A 9 -3.439 -9.995 0.505 1.00 0.00 C ATOM 133 CD LYS A 9 -3.518 -9.085 1.729 1.00 0.00 C ATOM 134 CE LYS A 9 -4.308 -7.831 1.362 1.00 0.00 C ATOM 135 NZ LYS A 9 -4.394 -6.902 2.505 1.00 0.00 N1+ ATOM 0 H LYS A 9 -4.692 -12.161 -0.448 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.975 -11.760 -1.032 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.419 -11.810 1.654 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.831 -11.124 1.374 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.855 -9.517 -0.282 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.436 -10.169 0.101 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.001 -9.606 2.556 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.516 -8.815 2.064 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.831 -7.331 0.519 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.311 -8.111 1.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.936 -6.059 2.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.870 -7.373 3.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.436 -6.618 2.794 1.00 0.00 H new ATOM 149 N LYS A 10 -2.577 -14.672 0.175 1.00 0.00 N ATOM 150 CA LYS A 10 -1.952 -15.944 0.515 1.00 0.00 C ATOM 151 C LYS A 10 -0.963 -16.361 -0.570 1.00 0.00 C ATOM 152 O LYS A 10 -0.054 -17.145 -0.301 1.00 0.00 O ATOM 153 CB LYS A 10 -3.034 -17.007 0.706 1.00 0.00 C ATOM 154 CG LYS A 10 -3.810 -17.276 -0.582 1.00 0.00 C ATOM 155 CD LYS A 10 -4.914 -18.291 -0.287 1.00 0.00 C ATOM 156 CE LYS A 10 -5.904 -18.269 -1.443 1.00 0.00 C ATOM 157 NZ LYS A 10 -6.987 -19.248 -1.242 1.00 0.00 N1+ ATOM 0 H LYS A 10 -3.572 -14.737 -0.038 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.397 -15.835 1.446 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.575 -17.933 1.052 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.725 -16.684 1.484 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.240 -16.350 -0.964 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.141 -17.659 -1.353 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.491 -19.289 -0.168 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.417 -18.044 0.648 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.328 -17.270 -1.542 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.382 -18.487 -2.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.645 -19.208 -2.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.583 -20.204 -1.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.499 -19.024 -0.365 1.00 0.00 H new ATOM 171 N LEU A 11 -1.127 -15.840 -1.794 1.00 0.00 N ATOM 172 CA LEU A 11 -0.187 -16.089 -2.875 1.00 0.00 C ATOM 173 C LEU A 11 0.877 -14.995 -2.895 1.00 0.00 C ATOM 174 O LEU A 11 2.049 -15.270 -3.131 1.00 0.00 O ATOM 175 CB LEU A 11 -0.951 -16.151 -4.201 1.00 0.00 C ATOM 176 CG LEU A 11 -0.024 -16.301 -5.411 1.00 0.00 C ATOM 177 CD1 LEU A 11 0.762 -17.607 -5.341 1.00 0.00 C ATOM 178 CD2 LEU A 11 -0.855 -16.292 -6.693 1.00 0.00 C ATOM 0 H LEU A 11 -1.911 -15.240 -2.053 1.00 0.00 H new ATOM 0 HA LEU A 11 0.317 -17.043 -2.723 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.647 -16.989 -4.176 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.547 -15.245 -4.315 1.00 0.00 H new ATOM 0 HG LEU A 11 0.679 -15.468 -5.407 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.412 -17.688 -6.212 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.367 -17.619 -4.434 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.069 -18.448 -5.326 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.196 -16.399 -7.555 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.563 -17.120 -6.673 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.399 -15.351 -6.767 1.00 0.00 H new ATOM 190 N THR A 12 0.471 -13.746 -2.644 1.00 0.00 N ATOM 191 CA THR A 12 1.409 -12.631 -2.634 1.00 0.00 C ATOM 192 C THR A 12 2.413 -12.667 -1.492 1.00 0.00 C ATOM 193 O THR A 12 3.497 -12.101 -1.612 1.00 0.00 O ATOM 194 CB THR A 12 0.708 -11.275 -2.771 1.00 0.00 C ATOM 195 OG1 THR A 12 0.322 -10.794 -1.503 1.00 0.00 O ATOM 196 CG2 THR A 12 -0.526 -11.363 -3.669 1.00 0.00 C ATOM 0 H THR A 12 -0.496 -13.488 -2.447 1.00 0.00 H new ATOM 0 HA THR A 12 2.014 -12.762 -3.531 1.00 0.00 H new ATOM 0 HB THR A 12 1.420 -10.589 -3.229 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.123 -9.927 -1.604 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.995 -10.381 -3.741 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.229 -11.697 -4.663 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.235 -12.073 -3.244 1.00 0.00 H new ATOM 204 N LYS A 13 2.074 -13.334 -0.384 1.00 0.00 N ATOM 205 CA LYS A 13 2.991 -13.493 0.736 1.00 0.00 C ATOM 206 C LYS A 13 4.182 -14.350 0.309 1.00 0.00 C ATOM 207 O LYS A 13 5.282 -14.179 0.838 1.00 0.00 O ATOM 208 CB LYS A 13 2.234 -14.127 1.908 1.00 0.00 C ATOM 209 CG LYS A 13 3.148 -14.367 3.110 1.00 0.00 C ATOM 210 CD LYS A 13 2.327 -14.911 4.282 1.00 0.00 C ATOM 211 CE LYS A 13 3.204 -15.111 5.523 1.00 0.00 C ATOM 212 NZ LYS A 13 4.264 -16.111 5.292 1.00 0.00 N1+ ATOM 0 H LYS A 13 1.164 -13.773 -0.244 1.00 0.00 H new ATOM 0 HA LYS A 13 3.376 -12.524 1.054 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.409 -13.478 2.202 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.797 -15.073 1.589 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.935 -15.074 2.846 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.638 -13.437 3.398 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.516 -14.221 4.513 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.868 -15.859 4.000 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.657 -14.160 5.805 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.582 -15.428 6.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.714 -16.355 6.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.849 -16.966 4.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.977 -15.718 4.645 1.00 0.00 H new ATOM 226 N ALA A 14 3.973 -15.263 -0.645 1.00 0.00 N ATOM 227 CA ALA A 14 5.043 -16.090 -1.175 1.00 0.00 C ATOM 228 C ALA A 14 5.800 -15.369 -2.293 1.00 0.00 C ATOM 229 O ALA A 14 6.999 -15.586 -2.463 1.00 0.00 O ATOM 230 CB ALA A 14 4.447 -17.396 -1.694 1.00 0.00 C ATOM 0 H ALA A 14 3.061 -15.443 -1.064 1.00 0.00 H new ATOM 0 HA ALA A 14 5.757 -16.299 -0.378 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.242 -18.025 -2.095 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.948 -17.918 -0.878 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.725 -17.179 -2.481 1.00 0.00 H new ATOM 236 N ILE A 15 5.114 -14.512 -3.054 1.00 0.00 N ATOM 237 CA ILE A 15 5.733 -13.784 -4.156 1.00 0.00 C ATOM 238 C ILE A 15 6.650 -12.679 -3.634 1.00 0.00 C ATOM 239 O ILE A 15 7.698 -12.421 -4.222 1.00 0.00 O ATOM 240 CB ILE A 15 4.640 -13.221 -5.077 1.00 0.00 C ATOM 241 CG1 ILE A 15 3.951 -14.387 -5.805 1.00 0.00 C ATOM 242 CG2 ILE A 15 5.221 -12.236 -6.092 1.00 0.00 C ATOM 243 CD1 ILE A 15 2.674 -13.941 -6.515 1.00 0.00 C ATOM 0 H ILE A 15 4.123 -14.307 -2.923 1.00 0.00 H new ATOM 0 HA ILE A 15 6.354 -14.469 -4.733 1.00 0.00 H new ATOM 0 HB ILE A 15 3.914 -12.679 -4.471 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.639 -14.818 -6.532 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.712 -15.172 -5.088 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.422 -11.856 -6.729 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.691 -11.406 -5.565 1.00 0.00 H new ATOM 0 HG23 ILE A 15 5.964 -12.743 -6.707 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.219 -14.795 -7.016 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.975 -13.534 -5.785 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.916 -13.175 -7.251 1.00 0.00 H new ATOM 255 N LEU A 16 6.271 -12.021 -2.534 1.00 0.00 N ATOM 256 CA LEU A 16 7.082 -10.959 -1.960 1.00 0.00 C ATOM 257 C LEU A 16 8.385 -11.518 -1.389 1.00 0.00 C ATOM 258 O LEU A 16 9.312 -10.754 -1.124 1.00 0.00 O ATOM 259 CB LEU A 16 6.275 -10.234 -0.876 1.00 0.00 C ATOM 260 CG LEU A 16 5.134 -9.409 -1.475 1.00 0.00 C ATOM 261 CD1 LEU A 16 4.177 -8.974 -0.366 1.00 0.00 C ATOM 262 CD2 LEU A 16 5.671 -8.162 -2.174 1.00 0.00 C ATOM 0 H LEU A 16 5.406 -12.210 -2.028 1.00 0.00 H new ATOM 0 HA LEU A 16 7.346 -10.248 -2.743 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.868 -10.964 -0.176 1.00 0.00 H new ATOM 0 HB3 LEU A 16 6.936 -9.581 -0.306 1.00 0.00 H new ATOM 0 HG LEU A 16 4.613 -10.030 -2.204 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.365 -8.387 -0.795 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.766 -9.855 0.126 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.716 -8.369 0.363 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.840 -7.593 -2.591 1.00 0.00 H new ATOM 0 HD22 LEU A 16 6.209 -7.545 -1.454 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.348 -8.457 -2.976 1.00 0.00 H new ATOM 274 N ALA A 17 8.470 -12.840 -1.199 1.00 0.00 N ATOM 275 CA ALA A 17 9.699 -13.491 -0.766 1.00 0.00 C ATOM 276 C ALA A 17 10.586 -13.818 -1.968 1.00 0.00 C ATOM 277 O ALA A 17 11.796 -13.976 -1.812 1.00 0.00 O ATOM 278 CB ALA A 17 9.343 -14.770 -0.008 1.00 0.00 C ATOM 0 H ALA A 17 7.689 -13.481 -1.342 1.00 0.00 H new ATOM 0 HA ALA A 17 10.253 -12.818 -0.111 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.257 -15.265 0.320 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.733 -14.521 0.860 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.784 -15.438 -0.664 1.00 0.00 H new ATOM 284 N VAL A 18 9.990 -13.925 -3.160 1.00 0.00 N ATOM 285 CA VAL A 18 10.730 -14.216 -4.382 1.00 0.00 C ATOM 286 C VAL A 18 11.289 -12.913 -4.948 1.00 0.00 C ATOM 287 O VAL A 18 12.333 -12.920 -5.596 1.00 0.00 O ATOM 288 CB VAL A 18 9.786 -14.887 -5.390 1.00 0.00 C ATOM 289 CG1 VAL A 18 10.430 -15.004 -6.772 1.00 0.00 C ATOM 290 CG2 VAL A 18 9.425 -16.291 -4.896 1.00 0.00 C ATOM 0 H VAL A 18 8.986 -13.812 -3.300 1.00 0.00 H new ATOM 0 HA VAL A 18 11.560 -14.892 -4.175 1.00 0.00 H new ATOM 0 HB VAL A 18 8.894 -14.267 -5.474 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.733 -15.484 -7.459 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.679 -14.010 -7.143 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.338 -15.602 -6.701 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.755 -16.767 -5.612 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.333 -16.886 -4.797 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.930 -16.220 -3.927 1.00 0.00 H new