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+ -173:sc= 0 (180deg=-0.0486) 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 -5.426 -0.618 -0.336 1.00 0.00 N ATOM 72 CA LEU A 4 -4.291 -0.052 -1.012 1.00 0.00 C ATOM 73 C LEU A 4 -3.347 0.512 0.026 1.00 0.00 C ATOM 74 O LEU A 4 -2.142 0.562 -0.185 1.00 0.00 O ATOM 75 CB LEU A 4 -4.699 1.025 -1.974 1.00 0.00 C ATOM 76 CG LEU A 4 -4.465 0.711 -3.451 1.00 0.00 C ATOM 77 CD1 LEU A 4 -5.582 1.292 -4.305 1.00 0.00 C ATOM 78 CD2 LEU A 4 -3.114 1.248 -3.902 1.00 0.00 C ATOM 0 HA LEU A 4 -3.800 -0.834 -1.591 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.759 1.235 -1.829 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.156 1.936 -1.724 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.465 -0.372 -3.577 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.398 1.058 -5.354 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.535 0.861 -3.999 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.614 2.374 -4.175 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.964 1.016 -4.956 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.086 2.329 -3.761 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.323 0.785 -3.312 1.00 0.00 H new ATOM 90 N PHE A 5 -3.897 0.869 1.192 1.00 0.00 N ATOM 91 CA PHE A 5 -3.070 1.353 2.280 1.00 0.00 C ATOM 92 C PHE A 5 -2.124 0.244 2.639 1.00 0.00 C ATOM 93 O PHE A 5 -1.015 0.452 3.134 1.00 0.00 O ATOM 94 CB PHE A 5 -3.935 1.704 3.475 1.00 0.00 C ATOM 95 CG PHE A 5 -3.160 1.854 4.752 1.00 0.00 C ATOM 96 CD1 PHE A 5 -2.960 0.770 5.591 1.00 0.00 C ATOM 97 CD2 PHE A 5 -2.614 3.075 5.096 1.00 0.00 C ATOM 98 CE1 PHE A 5 -2.227 0.904 6.753 1.00 0.00 C ATOM 99 CE2 PHE A 5 -1.881 3.218 6.260 1.00 0.00 C ATOM 100 CZ PHE A 5 -1.687 2.131 7.090 1.00 0.00 C ATOM 0 H PHE A 5 -4.896 0.830 1.396 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.525 2.250 1.985 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.465 2.634 3.269 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.691 0.929 3.607 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.382 -0.190 5.333 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.761 3.927 4.449 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.076 0.051 7.398 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.461 4.178 6.520 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.115 2.239 8.000 1.00 0.00 H new ATOM 110 N LYS A 6 -2.596 -0.945 2.332 1.00 0.00 N ATOM 111 CA LYS A 6 -1.859 -2.146 2.550 1.00 0.00 C ATOM 112 C LYS A 6 -0.951 -2.383 1.355 1.00 0.00 C ATOM 113 O LYS A 6 0.112 -2.990 1.479 1.00 0.00 O ATOM 114 CB LYS A 6 -2.821 -3.313 2.783 1.00 0.00 C ATOM 115 CG LYS A 6 -3.475 -3.848 1.522 1.00 0.00 C ATOM 116 CD LYS A 6 -3.514 -5.368 1.512 1.00 0.00 C ATOM 117 CE LYS A 6 -4.741 -5.900 2.234 1.00 0.00 C ATOM 118 NZ LYS A 6 -4.529 -5.982 3.705 1.00 0.00 N ATOM 0 H LYS A 6 -3.517 -1.094 1.919 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.238 -2.060 3.442 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.278 -4.124 3.268 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.601 -2.993 3.474 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.490 -3.457 1.444 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.928 -3.492 0.649 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.513 -5.726 0.482 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.614 -5.759 1.986 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.593 -5.253 2.026 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.989 -6.889 1.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.341 -6.458 4.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.662 -6.522 3.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.435 -5.023 4.096 1.00 0.00 H new ATOM 132 N LYS A 7 -1.365 -1.860 0.194 1.00 0.00 N ATOM 133 CA LYS A 7 -0.565 -1.984 -1.007 1.00 0.00 C ATOM 134 C LYS A 7 0.418 -0.846 -1.091 1.00 0.00 C ATOM 135 O LYS A 7 1.395 -0.903 -1.841 1.00 0.00 O ATOM 136 CB LYS A 7 -1.451 -2.025 -2.255 1.00 0.00 C ATOM 137 CG LYS A 7 -0.737 -2.548 -3.491 1.00 0.00 C ATOM 138 CD LYS A 7 -1.037 -1.696 -4.716 1.00 0.00 C ATOM 139 CE LYS A 7 0.210 -0.987 -5.222 1.00 0.00 C ATOM 140 NZ LYS A 7 0.918 -1.782 -6.263 1.00 0.00 N ATOM 0 H LYS A 7 -2.242 -1.354 0.072 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.014 -2.923 -0.959 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.319 -2.653 -2.054 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.824 -1.021 -2.459 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.338 -2.562 -3.312 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.042 -3.577 -3.680 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.445 -2.325 -5.507 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.801 -0.959 -4.469 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.066 -0.016 -5.633 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.885 -0.800 -4.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.762 -1.264 -6.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.204 -2.699 -5.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.283 -1.939 -7.071 1.00 0.00 H new ATOM 154 N ILE A 8 0.172 0.186 -0.305 1.00 0.00 N ATOM 155 CA ILE A 8 1.057 1.326 -0.303 1.00 0.00 C ATOM 156 C ILE A 8 2.103 1.195 0.787 1.00 0.00 C ATOM 157 O ILE A 8 3.233 1.661 0.646 1.00 0.00 O ATOM 158 CB ILE A 8 0.277 2.652 -0.153 1.00 0.00 C ATOM 159 CG1 ILE A 8 -0.428 3.000 -1.464 1.00 0.00 C ATOM 160 CG2 ILE A 8 1.202 3.785 0.272 1.00 0.00 C ATOM 161 CD1 ILE A 8 -1.788 3.634 -1.269 1.00 0.00 C ATOM 0 H ILE A 8 -0.623 0.255 0.330 1.00 0.00 H new ATOM 0 HA ILE A 8 1.564 1.348 -1.268 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.474 2.521 0.626 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.202 3.680 -2.037 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.541 2.093 -2.058 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.628 4.706 0.370 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.661 3.540 1.230 1.00 0.00 H new ATOM 0 HG23 ILE A 8 1.980 3.921 -0.479 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.230 3.854 -2.241 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.435 2.947 -0.724 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.680 4.558 -0.702 1.00 0.00 H new ATOM 173 N GLY A 9 1.719 0.538 1.858 1.00 0.00 N ATOM 174 CA GLY A 9 2.632 0.322 2.958 1.00 0.00 C ATOM 175 C GLY A 9 3.733 -0.638 2.571 1.00 0.00 C ATOM 176 O GLY A 9 4.882 -0.501 2.992 1.00 0.00 O ATOM 0 H GLY A 9 0.787 0.146 1.991 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.066 1.273 3.266 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.086 -0.072 3.815 1.00 0.00 H new ATOM 180 N ALA A 10 3.397 -1.615 1.745 1.00 0.00 N ATOM 181 CA ALA A 10 4.389 -2.570 1.315 1.00 0.00 C ATOM 182 C ALA A 10 5.331 -1.934 0.324 1.00 0.00 C ATOM 183 O ALA A 10 6.520 -2.242 0.315 1.00 0.00 O ATOM 184 CB ALA A 10 3.756 -3.824 0.738 1.00 0.00 C ATOM 0 H ALA A 10 2.461 -1.762 1.368 1.00 0.00 H new ATOM 0 HA ALA A 10 4.959 -2.876 2.192 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.538 -4.516 0.427 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.132 -4.298 1.496 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.143 -3.559 -0.123 1.00 0.00 H new ATOM 190 N VAL A 11 4.827 -1.007 -0.483 1.00 0.00 N ATOM 191 CA VAL A 11 5.700 -0.316 -1.411 1.00 0.00 C ATOM 192 C VAL A 11 6.838 0.289 -0.607 1.00 0.00 C ATOM 193 O VAL A 11 7.985 0.345 -1.053 1.00 0.00 O ATOM 194 CB VAL A 11 4.971 0.781 -2.199 1.00 0.00 C ATOM 195 CG1 VAL A 11 5.935 1.484 -3.141 1.00 0.00 C ATOM 196 CG2 VAL A 11 3.796 0.191 -2.960 1.00 0.00 C ATOM 0 H VAL A 11 3.847 -0.726 -0.512 1.00 0.00 H new ATOM 0 HA VAL A 11 6.068 -1.030 -2.147 1.00 0.00 H new ATOM 0 HB VAL A 11 4.584 1.520 -1.498 1.00 0.00 H new ATOM 0 HG11 VAL A 11 5.404 2.259 -3.693 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.742 1.937 -2.565 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.352 0.760 -3.842 1.00 0.00 H new ATOM 0 HG21 VAL A 11 3.288 0.980 -3.514 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.157 -0.567 -3.656 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.099 -0.265 -2.257 1.00 0.00 H new ATOM 206 N LEU A 12 6.504 0.668 0.626 1.00 0.00 N ATOM 207 CA LEU A 12 7.477 1.191 1.566 1.00 0.00 C ATOM 208 C LEU A 12 8.638 0.219 1.630 1.00 0.00 C ATOM 209 O LEU A 12 9.804 0.599 1.742 1.00 0.00 O ATOM 210 CB LEU A 12 6.835 1.283 2.947 1.00 0.00 C ATOM 211 CG LEU A 12 7.705 1.920 4.033 1.00 0.00 C ATOM 212 CD1 LEU A 12 7.835 3.417 3.803 1.00 0.00 C ATOM 213 CD2 LEU A 12 7.124 1.638 5.410 1.00 0.00 C ATOM 0 H LEU A 12 5.554 0.619 0.994 1.00 0.00 H new ATOM 0 HA LEU A 12 7.818 2.178 1.252 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.911 1.856 2.862 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.559 0.279 3.269 1.00 0.00 H new ATOM 0 HG LEU A 12 8.701 1.479 3.982 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.457 3.853 4.585 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.295 3.597 2.831 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.847 3.876 3.828 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.754 2.097 6.172 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.118 2.053 5.472 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.083 0.561 5.574 1.00 0.00 H new ATOM 225 N LYS A 13 8.272 -1.053 1.536 1.00 0.00 N ATOM 226 CA LYS A 13 9.219 -2.148 1.560 1.00 0.00 C ATOM 227 C LYS A 13 9.913 -2.265 0.215 1.00 0.00 C ATOM 228 O LYS A 13 11.098 -2.584 0.128 1.00 0.00 O ATOM 229 CB LYS A 13 8.487 -3.452 1.865 1.00 0.00 C ATOM 230 CG LYS A 13 9.412 -4.600 2.238 1.00 0.00 C ATOM 231 CD LYS A 13 8.976 -5.272 3.531 1.00 0.00 C ATOM 232 CE LYS A 13 9.940 -6.376 3.937 1.00 0.00 C ATOM 233 NZ LYS A 13 10.144 -6.424 5.412 1.00 0.00 N ATOM 0 H LYS A 13 7.301 -1.351 1.440 1.00 0.00 H new ATOM 0 HA LYS A 13 9.963 -1.955 2.333 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.786 -3.282 2.682 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.898 -3.740 0.994 1.00 0.00 H new ATOM 0 HG2 LYS A 13 9.425 -5.334 1.432 1.00 0.00 H new ATOM 0 HG3 LYS A 13 10.430 -4.227 2.346 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.916 -4.529 4.326 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.976 -5.688 3.407 1.00 0.00 H new ATOM 0 HE2 LYS A 13 9.557 -7.337 3.593 1.00 0.00 H new ATOM 0 HE3 LYS A 13 10.899 -6.220 3.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 10.807 -7.190 5.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 10.534 -5.517 5.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 9.233 -6.599 5.883 1.00 0.00 H new ATOM 247 N VAL A 14 9.145 -2.000 -0.832 1.00 0.00 N ATOM 248 CA VAL A 14 9.634 -2.064 -2.189 1.00 0.00 C ATOM 249 C VAL A 14 10.485 -0.842 -2.526 1.00 0.00 C ATOM 250 O VAL A 14 11.086 -0.760 -3.595 1.00 0.00 O ATOM 251 CB VAL A 14 8.444 -2.184 -3.169 1.00 0.00 C ATOM 252 CG1 VAL A 14 8.266 -0.922 -4.007 1.00 0.00 C ATOM 253 CG2 VAL A 14 8.603 -3.405 -4.062 1.00 0.00 C ATOM 0 H VAL A 14 8.163 -1.734 -0.757 1.00 0.00 H new ATOM 0 HA VAL A 14 10.267 -2.946 -2.287 1.00 0.00 H new ATOM 0 HB VAL A 14 7.542 -2.306 -2.570 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.419 -1.050 -4.682 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.082 -0.072 -3.350 1.00 0.00 H new ATOM 0 HG13 VAL A 14 9.170 -0.741 -4.589 1.00 0.00 H new ATOM 0 HG21 VAL A 14 7.755 -3.470 -4.744 1.00 0.00 H new ATOM 0 HG22 VAL A 14 9.525 -3.318 -4.637 1.00 0.00 H new ATOM 0 HG23 VAL A 14 8.643 -4.303 -3.446 1.00 0.00 H new ATOM 263 N LEU A 15 10.515 0.105 -1.598 1.00 0.00 N ATOM 264 CA LEU A 15 11.268 1.336 -1.770 1.00 0.00 C ATOM 265 C LEU A 15 12.662 1.217 -1.162 1.00 0.00 C ATOM 266 O LEU A 15 13.636 1.611 -1.836 1.00 0.00 O ATOM 267 CB LEU A 15 10.498 2.481 -1.115 1.00 0.00 C ATOM 268 CG LEU A 15 10.373 3.746 -1.966 1.00 0.00 C ATOM 269 CD1 LEU A 15 9.235 3.607 -2.965 1.00 0.00 C ATOM 270 CD2 LEU A 15 10.161 4.964 -1.079 1.00 0.00 C ATOM 271 OXT LEU A 15 12.768 0.730 -0.016 1.00 0.00 O ATOM 0 H LEU A 15 10.020 0.040 -0.709 1.00 0.00 H new ATOM 0 HA LEU A 15 11.390 1.534 -2.835 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.497 2.129 -0.865 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.989 2.739 -0.177 1.00 0.00 H new ATOM 0 HG LEU A 15 11.301 3.882 -2.521 1.00 0.00 H new ATOM 0 HD11 LEU A 15 9.161 4.516 -3.561 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.428 2.758 -3.621 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.299 3.447 -2.430 1.00 0.00 H new ATOM 0 HD21 LEU A 15 10.074 5.856 -1.700 1.00 0.00 H new ATOM 0 HD22 LEU A 15 9.248 4.836 -0.498 1.00 0.00 H new ATOM 0 HD23 LEU A 15 11.009 5.074 -0.403 1.00 0.00 H new