USER MOD reduce.3.24.130724 H: found=0, std=0, add=119, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 121 hydrogens (2 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 1 ILE N :NH3+ 157:sc= -0.909 (180deg=-1.8!) USER MOD Single : A 4 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 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -10.251 -3.820 -0.785 1.00 0.00 N ATOM 2 CA ILE A 1 -9.140 -3.574 0.180 1.00 0.00 C ATOM 3 C ILE A 1 -9.119 -2.100 0.597 1.00 0.00 C ATOM 4 O ILE A 1 -8.779 -1.230 -0.180 1.00 0.00 O ATOM 5 CB ILE A 1 -7.865 -3.933 -0.583 1.00 0.00 C ATOM 6 CG1 ILE A 1 -7.918 -3.319 -1.984 1.00 0.00 C ATOM 7 CG2 ILE A 1 -7.751 -5.454 -0.700 1.00 0.00 C ATOM 8 CD1 ILE A 1 -6.534 -3.401 -2.630 1.00 0.00 C ATOM 0 H1 ILE A 1 -10.040 -4.668 -1.348 1.00 0.00 H new ATOM 0 H2 ILE A 1 -11.139 -3.963 -0.263 1.00 0.00 H new ATOM 0 H3 ILE A 1 -10.349 -3.000 -1.417 1.00 0.00 H new ATOM 0 HA ILE A 1 -9.248 -4.161 1.092 1.00 0.00 H new ATOM 0 HB ILE A 1 -7.000 -3.543 -0.046 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -8.649 -3.847 -2.597 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -8.243 -2.280 -1.925 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -6.842 -5.710 -1.244 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -7.713 -5.894 0.297 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -8.616 -5.844 -1.236 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -6.572 -2.964 -3.628 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -5.815 -2.853 -2.021 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -6.228 -4.445 -2.703 1.00 0.00 H new ATOM 22 N LEU A 2 -9.481 -1.814 1.818 1.00 0.00 N ATOM 23 CA LEU A 2 -9.481 -0.396 2.281 1.00 0.00 C ATOM 24 C LEU A 2 -8.045 0.119 2.409 1.00 0.00 C ATOM 25 O LEU A 2 -7.810 1.302 2.555 1.00 0.00 O ATOM 26 CB LEU A 2 -10.164 -0.425 3.648 1.00 0.00 C ATOM 27 CG LEU A 2 -11.315 0.581 3.665 1.00 0.00 C ATOM 28 CD1 LEU A 2 -12.489 0.028 2.856 1.00 0.00 C ATOM 29 CD2 LEU A 2 -11.761 0.821 5.109 1.00 0.00 C ATOM 0 H LEU A 2 -9.776 -2.499 2.514 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.994 0.266 1.583 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.539 -1.427 3.857 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -9.445 -0.184 4.431 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.981 1.521 3.225 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -13.309 0.746 2.868 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -12.173 -0.144 1.827 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.823 -0.912 3.295 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -12.582 1.538 5.122 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -12.094 -0.119 5.548 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.925 1.215 5.687 1.00 0.00 H new ATOM 41 N GLY A 3 -7.081 -0.760 2.355 1.00 0.00 N ATOM 42 CA GLY A 3 -5.663 -0.318 2.473 1.00 0.00 C ATOM 43 C GLY A 3 -5.107 -0.006 1.087 1.00 0.00 C ATOM 44 O GLY A 3 -4.048 -0.469 0.712 1.00 0.00 O ATOM 0 H GLY A 3 -7.214 -1.764 2.234 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -5.598 0.565 3.109 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -5.067 -1.097 2.948 1.00 0.00 H new ATOM 48 N LYS A 4 -5.809 0.782 0.325 1.00 0.00 N ATOM 49 CA LYS A 4 -5.315 1.130 -1.036 1.00 0.00 C ATOM 50 C LYS A 4 -4.021 1.933 -0.917 1.00 0.00 C ATOM 51 O LYS A 4 -3.143 1.851 -1.751 1.00 0.00 O ATOM 52 CB LYS A 4 -6.425 1.978 -1.661 1.00 0.00 C ATOM 53 CG LYS A 4 -6.608 1.581 -3.127 1.00 0.00 C ATOM 54 CD LYS A 4 -8.081 1.260 -3.390 1.00 0.00 C ATOM 55 CE LYS A 4 -8.300 1.051 -4.891 1.00 0.00 C ATOM 56 NZ LYS A 4 -9.773 0.883 -5.045 1.00 0.00 N ATOM 0 H LYS A 4 -6.702 1.200 0.584 1.00 0.00 H new ATOM 0 HA LYS A 4 -5.097 0.251 -1.642 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -7.358 1.834 -1.115 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.173 3.036 -1.589 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -6.280 2.392 -3.778 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.989 0.715 -3.360 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -8.372 0.364 -2.841 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -8.711 2.073 -3.030 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -7.938 1.904 -5.465 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.763 0.173 -5.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -10.002 0.735 -6.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -10.088 0.060 -4.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -10.258 1.737 -4.701 1.00 0.00 H new ATOM 70 N ILE A 5 -3.897 2.702 0.128 1.00 0.00 N ATOM 71 CA ILE A 5 -2.662 3.505 0.325 1.00 0.00 C ATOM 72 C ILE A 5 -1.545 2.608 0.861 1.00 0.00 C ATOM 73 O ILE A 5 -0.373 2.881 0.685 1.00 0.00 O ATOM 74 CB ILE A 5 -3.050 4.562 1.356 1.00 0.00 C ATOM 75 CG1 ILE A 5 -3.967 5.597 0.700 1.00 0.00 C ATOM 76 CG2 ILE A 5 -1.790 5.252 1.884 1.00 0.00 C ATOM 77 CD1 ILE A 5 -3.149 6.496 -0.230 1.00 0.00 C ATOM 0 H ILE A 5 -4.602 2.808 0.857 1.00 0.00 H new ATOM 0 HA ILE A 5 -2.295 3.954 -0.598 1.00 0.00 H new ATOM 0 HB ILE A 5 -3.573 4.087 2.186 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -4.754 5.095 0.137 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -4.457 6.199 1.465 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -2.069 6.006 2.620 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -1.139 4.513 2.351 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -1.263 5.729 1.058 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -3.805 7.231 -0.695 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -2.379 7.010 0.345 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -2.680 5.888 -1.003 1.00 0.00 H new ATOM 89 N TRP A 6 -1.902 1.535 1.514 1.00 0.00 N ATOM 90 CA TRP A 6 -0.866 0.613 2.060 1.00 0.00 C ATOM 91 C TRP A 6 -0.303 -0.263 0.937 1.00 0.00 C ATOM 92 O TRP A 6 0.819 -0.725 1.001 1.00 0.00 O ATOM 93 CB TRP A 6 -1.606 -0.236 3.097 1.00 0.00 C ATOM 94 CG TRP A 6 -0.806 -1.461 3.411 1.00 0.00 C ATOM 95 CD1 TRP A 6 -1.200 -2.730 3.161 1.00 0.00 C ATOM 96 CD2 TRP A 6 0.510 -1.555 4.028 1.00 0.00 C ATOM 97 NE1 TRP A 6 -0.209 -3.598 3.584 1.00 0.00 N ATOM 98 CE2 TRP A 6 0.866 -2.921 4.126 1.00 0.00 C ATOM 99 CE3 TRP A 6 1.423 -0.597 4.508 1.00 0.00 C ATOM 100 CZ2 TRP A 6 2.081 -3.323 4.679 1.00 0.00 C ATOM 101 CZ3 TRP A 6 2.648 -0.998 5.066 1.00 0.00 C ATOM 102 CH2 TRP A 6 2.977 -2.358 5.152 1.00 0.00 C ATOM 0 H TRP A 6 -2.867 1.257 1.693 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.021 1.142 2.500 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.772 0.344 4.005 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -2.587 -0.519 2.716 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -2.136 -3.019 2.705 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -0.265 -4.613 3.505 1.00 0.00 H new ATOM 0 HE3 TRP A 6 1.180 0.453 4.447 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 2.329 -4.372 4.742 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.341 -0.254 5.431 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.920 -2.660 5.583 1.00 0.00 H new ATOM 113 N GLU A 7 -1.073 -0.491 -0.091 1.00 0.00 N ATOM 114 CA GLU A 7 -0.579 -1.334 -1.216 1.00 0.00 C ATOM 115 C GLU A 7 0.625 -0.667 -1.885 1.00 0.00 C ATOM 116 O GLU A 7 1.501 -1.324 -2.412 1.00 0.00 O ATOM 117 CB GLU A 7 -1.754 -1.422 -2.191 1.00 0.00 C ATOM 118 CG GLU A 7 -2.137 -2.888 -2.400 1.00 0.00 C ATOM 119 CD GLU A 7 -2.194 -3.193 -3.898 1.00 0.00 C ATOM 120 OE1 GLU A 7 -2.165 -2.252 -4.675 1.00 0.00 O ATOM 121 OE2 GLU A 7 -2.264 -4.361 -4.243 1.00 0.00 O ATOM 0 H GLU A 7 -2.021 -0.131 -0.201 1.00 0.00 H new ATOM 0 HA GLU A 7 -0.252 -2.319 -0.882 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.606 -0.865 -1.801 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.484 -0.966 -3.144 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.410 -3.538 -1.913 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.104 -3.091 -1.940 1.00 0.00 H new ATOM 128 N GLY A 8 0.675 0.636 -1.865 1.00 0.00 N ATOM 129 CA GLY A 8 1.821 1.349 -2.498 1.00 0.00 C ATOM 130 C GLY A 8 2.991 1.411 -1.516 1.00 0.00 C ATOM 131 O GLY A 8 4.141 1.400 -1.905 1.00 0.00 O ATOM 0 H GLY A 8 -0.028 1.239 -1.438 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.125 0.834 -3.409 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.521 2.356 -2.786 1.00 0.00 H new ATOM 135 N ILE A 9 2.708 1.473 -0.244 1.00 0.00 N ATOM 136 CA ILE A 9 3.807 1.534 0.762 1.00 0.00 C ATOM 137 C ILE A 9 4.633 0.246 0.717 1.00 0.00 C ATOM 138 O ILE A 9 5.798 0.255 0.372 1.00 0.00 O ATOM 139 CB ILE A 9 3.105 1.676 2.112 1.00 0.00 C ATOM 140 CG1 ILE A 9 2.373 3.018 2.166 1.00 0.00 C ATOM 141 CG2 ILE A 9 4.142 1.615 3.236 1.00 0.00 C ATOM 142 CD1 ILE A 9 1.762 3.211 3.555 1.00 0.00 C ATOM 0 H ILE A 9 1.764 1.484 0.143 1.00 0.00 H new ATOM 0 HA ILE A 9 4.494 2.359 0.574 1.00 0.00 H new ATOM 0 HB ILE A 9 2.388 0.865 2.236 1.00 0.00 H new ATOM 0 HG12 ILE A 9 3.065 3.831 1.945 1.00 0.00 H new ATOM 0 HG13 ILE A 9 1.592 3.049 1.406 1.00 0.00 H new ATOM 0 HG21 ILE A 9 3.641 1.716 4.199 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.665 0.659 3.197 1.00 0.00 H new ATOM 0 HG23 ILE A 9 4.860 2.426 3.113 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.240 4.167 3.593 1.00 0.00 H new ATOM 0 HD12 ILE A 9 1.057 2.405 3.758 1.00 0.00 H new ATOM 0 HD13 ILE A 9 2.553 3.199 4.305 1.00 0.00 H new ATOM 154 N LYS A 10 4.038 -0.863 1.063 1.00 0.00 N ATOM 155 CA LYS A 10 4.788 -2.151 1.038 1.00 0.00 C ATOM 156 C LYS A 10 5.374 -2.392 -0.355 1.00 0.00 C ATOM 157 O LYS A 10 6.323 -3.133 -0.521 1.00 0.00 O ATOM 158 CB LYS A 10 3.750 -3.221 1.376 1.00 0.00 C ATOM 159 CG LYS A 10 2.768 -3.365 0.212 1.00 0.00 C ATOM 160 CD LYS A 10 3.181 -4.550 -0.663 1.00 0.00 C ATOM 161 CE LYS A 10 1.981 -5.018 -1.491 1.00 0.00 C ATOM 162 NZ LYS A 10 1.286 -6.015 -0.631 1.00 0.00 N ATOM 0 H LYS A 10 3.065 -0.933 1.362 1.00 0.00 H new ATOM 0 HA LYS A 10 5.622 -2.158 1.740 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.244 -4.173 1.569 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.215 -2.949 2.286 1.00 0.00 H new ATOM 0 HG2 LYS A 10 1.757 -3.515 0.592 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.753 -2.450 -0.380 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.000 -4.261 -1.322 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.546 -5.366 -0.039 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.324 -4.185 -1.740 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.301 -5.464 -2.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.451 -6.382 -1.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.934 -6.800 -0.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.987 -5.560 0.255 1.00 0.00 H new ATOM 176 N SER A 11 4.817 -1.771 -1.359 1.00 0.00 N ATOM 177 CA SER A 11 5.341 -1.966 -2.740 1.00 0.00 C ATOM 178 C SER A 11 6.603 -1.124 -2.953 1.00 0.00 C ATOM 179 O SER A 11 7.401 -1.396 -3.829 1.00 0.00 O ATOM 180 CB SER A 11 4.218 -1.489 -3.659 1.00 0.00 C ATOM 181 OG SER A 11 4.681 -1.485 -5.003 1.00 0.00 O ATOM 0 H SER A 11 4.022 -1.137 -1.282 1.00 0.00 H new ATOM 0 HA SER A 11 5.616 -3.003 -2.934 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.351 -2.143 -3.563 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.896 -0.488 -3.370 1.00 0.00 H new ATOM 0 HG SER A 11 3.962 -1.181 -5.596 1.00 0.00 H new ATOM 187 N LEU A 12 6.790 -0.103 -2.162 1.00 0.00 N ATOM 188 CA LEU A 12 8.002 0.752 -2.325 1.00 0.00 C ATOM 189 C LEU A 12 9.161 0.189 -1.503 1.00 0.00 C ATOM 190 O LEU A 12 10.157 -0.259 -2.036 1.00 0.00 O ATOM 191 CB LEU A 12 7.591 2.128 -1.798 1.00 0.00 C ATOM 192 CG LEU A 12 7.129 3.005 -2.964 1.00 0.00 C ATOM 193 CD1 LEU A 12 6.050 3.974 -2.477 1.00 0.00 C ATOM 194 CD2 LEU A 12 8.319 3.799 -3.507 1.00 0.00 C ATOM 0 H LEU A 12 6.158 0.176 -1.411 1.00 0.00 H new ATOM 0 HA LEU A 12 8.339 0.796 -3.361 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.789 2.024 -1.067 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.430 2.598 -1.286 1.00 0.00 H new ATOM 0 HG LEU A 12 6.721 2.374 -3.754 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.721 4.599 -3.307 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.202 3.409 -2.089 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.457 4.605 -1.687 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.991 4.424 -4.338 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.726 4.430 -2.717 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.089 3.109 -3.854 1.00 0.00 H new ATOM 206 N PHE A 13 9.038 0.209 -0.208 1.00 0.00 N ATOM 207 CA PHE A 13 10.130 -0.323 0.657 1.00 0.00 C ATOM 208 C PHE A 13 9.762 -0.159 2.134 1.00 0.00 C ATOM 209 O PHE A 13 9.961 0.889 2.714 1.00 0.00 O ATOM 210 CB PHE A 13 11.355 0.525 0.313 1.00 0.00 C ATOM 211 CG PHE A 13 12.555 -0.374 0.137 1.00 0.00 C ATOM 212 CD1 PHE A 13 12.423 -1.587 -0.548 1.00 0.00 C ATOM 213 CD2 PHE A 13 13.797 0.002 0.662 1.00 0.00 C ATOM 214 CE1 PHE A 13 13.531 -2.424 -0.709 1.00 0.00 C ATOM 215 CE2 PHE A 13 14.907 -0.835 0.501 1.00 0.00 C ATOM 216 CZ PHE A 13 14.774 -2.049 -0.185 1.00 0.00 C ATOM 0 H PHE A 13 8.227 0.571 0.293 1.00 0.00 H new ATOM 0 HA PHE A 13 10.309 -1.385 0.490 1.00 0.00 H new ATOM 0 HB2 PHE A 13 11.174 1.091 -0.601 1.00 0.00 H new ATOM 0 HB3 PHE A 13 11.543 1.250 1.105 1.00 0.00 H new ATOM 0 HD1 PHE A 13 11.464 -1.877 -0.953 1.00 0.00 H new ATOM 0 HD2 PHE A 13 13.899 0.938 1.191 1.00 0.00 H new ATOM 0 HE1 PHE A 13 13.428 -3.360 -1.238 1.00 0.00 H new ATOM 0 HE2 PHE A 13 15.866 -0.545 0.905 1.00 0.00 H new ATOM 0 HZ PHE A 13 15.630 -2.696 -0.310 1.00 0.00 H new HETATM 226 N NH2 A 14 9.226 -1.164 2.774 1.00 0.00 N TER 229 NH2 A 14