USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 hydrogens (8 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 NoAdj-H: A 11 SET HG : A 11 SET OG : A 11 SET CB :(short bond) USER MOD NoAdj-H: A 11 SET HB3 : A 11 SET CB : A 12 THR N :(H bumps) USER MOD NoAdj-H: A 11 SET HB2 : A 11 SET CB : A 12 THR N :(H bumps) USER MOD NoAdj-H: A 11 SET HA : A 11 SET CA : A 11 SET CB :(H bumps) USER MOD NoAdj-H: A 11 SET H2 : A 11 SET NT : A 5 GLU CD :(H bumps) USER MOD NoAdj-H: A 11 SET H2 : A 11 SET N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 SET H : A 11 SET NT : A 11 SET C :(H bumps) USER MOD NoAdj-H: A 11 SET H : A 11 SET N : A 10 ILE C :(H bumps) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -56:sc= 0.106 USER MOD Single : A 13 THR OG1 : rot -150:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 1.877 1.205 -7.486 1.00 0.00 C HETATM 2 O ACE A 1 2.568 0.396 -6.862 1.00 0.00 O HETATM 3 CH3 ACE A 1 1.420 0.895 -8.908 1.00 0.00 C HETATM 0 H1 ACE A 1 0.331 0.891 -8.947 1.00 0.00 H new HETATM 0 H2 ACE A 1 1.805 1.655 -9.588 1.00 0.00 H new HETATM 0 H3 ACE A 1 1.798 -0.083 -9.207 1.00 0.00 H new ATOM 7 N ILE A 2 1.473 2.385 -6.997 1.00 0.00 N ATOM 8 CA ILE A 2 1.812 2.866 -5.628 1.00 0.00 C ATOM 9 C ILE A 2 0.590 2.693 -4.670 1.00 0.00 C ATOM 10 O ILE A 2 -0.577 2.803 -5.065 1.00 0.00 O ATOM 11 CB ILE A 2 2.366 4.338 -5.629 1.00 0.00 C ATOM 12 CG1 ILE A 2 1.391 5.434 -6.159 1.00 0.00 C ATOM 13 CG2 ILE A 2 3.756 4.444 -6.306 1.00 0.00 C ATOM 14 CD1 ILE A 2 1.620 6.825 -5.545 1.00 0.00 C ATOM 0 H ILE A 2 0.902 3.041 -7.530 1.00 0.00 H new ATOM 0 HA ILE A 2 2.624 2.245 -5.250 1.00 0.00 H new ATOM 0 HB ILE A 2 2.476 4.563 -4.568 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.494 5.505 -7.242 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.366 5.123 -5.956 1.00 0.00 H new ATOM 0 HG21 ILE A 2 4.095 5.480 -6.281 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.469 3.816 -5.772 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.683 4.111 -7.341 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.903 7.531 -5.965 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.487 6.772 -4.464 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.633 7.160 -5.770 1.00 0.00 H new ATOM 26 N TRP A 3 0.891 2.449 -3.386 1.00 0.00 N ATOM 27 CA TRP A 3 -0.120 2.273 -2.313 1.00 0.00 C ATOM 28 C TRP A 3 -0.648 3.649 -1.806 1.00 0.00 C ATOM 29 O TRP A 3 -0.040 4.319 -0.967 1.00 0.00 O ATOM 30 CB TRP A 3 0.389 1.353 -1.168 1.00 0.00 C ATOM 31 CG TRP A 3 1.848 1.452 -0.670 1.00 0.00 C ATOM 32 CD1 TRP A 3 2.481 2.577 -0.093 1.00 0.00 C ATOM 33 CD2 TRP A 3 2.825 0.467 -0.715 1.00 0.00 C ATOM 34 NE1 TRP A 3 3.825 2.318 0.228 1.00 0.00 N ATOM 35 CE2 TRP A 3 4.016 1.005 -0.162 1.00 0.00 C ATOM 36 CE3 TRP A 3 2.795 -0.874 -1.183 1.00 0.00 C ATOM 37 CZ2 TRP A 3 5.177 0.204 -0.060 1.00 0.00 C ATOM 38 CZ3 TRP A 3 3.953 -1.645 -1.067 1.00 0.00 C ATOM 39 CH2 TRP A 3 5.125 -1.114 -0.515 1.00 0.00 C ATOM 0 H TRP A 3 1.851 2.366 -3.052 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.974 1.751 -2.745 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -0.257 1.525 -0.307 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.228 0.323 -1.487 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.990 3.523 0.081 1.00 0.00 H new ATOM 0 HE1 TRP A 3 4.503 2.952 0.651 1.00 0.00 H new ATOM 0 HE3 TRP A 3 1.897 -1.287 -1.618 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 6.087 0.605 0.362 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 3.945 -2.669 -1.409 1.00 0.00 H new ATOM 0 HH2 TRP A 3 6.005 -1.736 -0.440 1.00 0.00 H new ATOM 50 N GLY A 4 -1.807 4.049 -2.342 1.00 0.00 N ATOM 51 CA GLY A 4 -2.470 5.329 -1.983 1.00 0.00 C ATOM 52 C GLY A 4 -3.409 5.241 -0.753 1.00 0.00 C ATOM 53 O GLY A 4 -4.623 5.393 -0.909 1.00 0.00 O ATOM 0 H GLY A 4 -2.318 3.503 -3.036 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.703 6.079 -1.787 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.046 5.679 -2.840 1.00 0.00 H new ATOM 57 N GLU A 5 -2.854 5.011 0.456 1.00 0.00 N ATOM 58 CA GLU A 5 -3.644 4.900 1.711 1.00 0.00 C ATOM 59 C GLU A 5 -2.733 5.298 2.907 1.00 0.00 C ATOM 60 O GLU A 5 -1.674 4.694 3.119 1.00 0.00 O ATOM 61 CB GLU A 5 -4.305 3.497 1.918 1.00 0.00 C ATOM 62 CG GLU A 5 -3.415 2.222 1.831 1.00 0.00 C ATOM 63 CD GLU A 5 -3.379 1.515 0.454 1.00 0.00 C ATOM 64 OE1 GLU A 5 -3.777 2.089 -0.564 1.00 0.00 O ATOM 0 H GLU A 5 -1.850 4.897 0.594 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.487 5.587 1.641 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.781 3.499 2.898 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -5.099 3.395 1.178 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.396 2.495 2.104 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.764 1.507 2.576 1.00 0.00 H new ATOM 71 N SER A 6 -3.151 6.308 3.701 1.00 0.00 N ATOM 72 CA SER A 6 -2.374 6.774 4.880 1.00 0.00 C ATOM 73 C SER A 6 -2.660 5.861 6.110 1.00 0.00 C ATOM 74 O SER A 6 -3.657 6.028 6.821 1.00 0.00 O ATOM 75 CB SER A 6 -2.703 8.263 5.131 1.00 0.00 C ATOM 76 OG SER A 6 -1.908 8.786 6.191 1.00 0.00 O ATOM 0 H SER A 6 -4.021 6.819 3.550 1.00 0.00 H new ATOM 0 HA SER A 6 -1.302 6.699 4.695 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.527 8.837 4.221 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.760 8.370 5.376 1.00 0.00 H new ATOM 0 HG SER A 6 -2.131 9.730 6.332 1.00 0.00 H new ATOM 82 N GLY A 7 -1.758 4.894 6.331 1.00 0.00 N ATOM 83 CA GLY A 7 -1.872 3.920 7.436 1.00 0.00 C ATOM 84 C GLY A 7 -0.977 2.710 7.129 1.00 0.00 C ATOM 85 O GLY A 7 0.174 2.670 7.571 1.00 0.00 O ATOM 0 H GLY A 7 -0.929 4.762 5.752 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.572 4.381 8.377 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.908 3.602 7.553 1.00 0.00 H new ATOM 89 N LYS A 8 -1.513 1.734 6.369 1.00 0.00 N ATOM 90 CA LYS A 8 -0.754 0.519 5.971 1.00 0.00 C ATOM 91 C LYS A 8 0.021 0.753 4.640 1.00 0.00 C ATOM 92 O LYS A 8 -0.543 1.259 3.663 1.00 0.00 O ATOM 93 CB LYS A 8 -1.674 -0.737 5.894 1.00 0.00 C ATOM 94 CG LYS A 8 -2.743 -0.797 4.770 1.00 0.00 C ATOM 95 CD LYS A 8 -3.419 -2.177 4.648 1.00 0.00 C ATOM 96 CE LYS A 8 -4.384 -2.252 3.450 1.00 0.00 C ATOM 97 NZ LYS A 8 -4.962 -3.605 3.319 1.00 0.00 N ATOM 0 H LYS A 8 -2.469 1.759 6.015 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.016 0.321 6.749 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.033 -1.613 5.791 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.190 -0.830 6.849 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.505 -0.042 4.962 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.275 -0.543 3.819 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.654 -2.946 4.544 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.965 -2.394 5.566 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.183 -1.522 3.576 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.854 -1.989 2.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.608 -3.629 2.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.198 -4.296 3.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.487 -3.844 4.185 1.00 0.00 H new ATOM 111 N LEU A 9 1.309 0.365 4.603 1.00 0.00 N ATOM 112 CA LEU A 9 2.148 0.495 3.373 1.00 0.00 C ATOM 113 C LEU A 9 2.193 -0.881 2.616 1.00 0.00 C ATOM 114 O LEU A 9 3.265 -1.428 2.341 1.00 0.00 O ATOM 115 CB LEU A 9 3.559 1.058 3.750 1.00 0.00 C ATOM 116 CG LEU A 9 3.737 2.574 4.084 1.00 0.00 C ATOM 117 CD1 LEU A 9 2.988 3.050 5.345 1.00 0.00 C ATOM 118 CD2 LEU A 9 5.238 2.895 4.241 1.00 0.00 C ATOM 0 H LEU A 9 1.799 -0.040 5.400 1.00 0.00 H new ATOM 0 HA LEU A 9 1.709 1.213 2.680 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.912 0.493 4.613 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.230 0.828 2.922 1.00 0.00 H new ATOM 0 HG LEU A 9 3.294 3.112 3.246 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.170 4.114 5.497 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.919 2.880 5.219 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.345 2.494 6.212 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.361 3.953 4.474 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.656 2.294 5.049 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.758 2.665 3.311 1.00 0.00 H new ATOM 130 N ILE A 10 1.005 -1.421 2.260 1.00 0.00 N ATOM 131 CA ILE A 10 0.842 -2.715 1.539 1.00 0.00 C ATOM 132 C ILE A 10 -0.626 -2.730 0.996 1.00 0.00 C ATOM 133 O ILE A 10 -1.511 -3.372 1.573 1.00 0.00 O ATOM 134 CB ILE A 10 1.293 -3.966 2.384 1.00 0.00 C ATOM 135 CG1 ILE A 10 1.514 -5.268 1.562 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.524 -4.226 3.705 1.00 0.00 C ATOM 137 CD1 ILE A 10 0.283 -5.935 0.926 1.00 0.00 C ATOM 0 H ILE A 10 0.115 -0.967 2.467 1.00 0.00 H new ATOM 0 HA ILE A 10 1.524 -2.796 0.692 1.00 0.00 H new ATOM 0 HB ILE A 10 2.280 -3.641 2.712 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.222 -5.044 0.764 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.990 -5.999 2.215 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.928 -5.113 4.193 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.635 -3.366 4.366 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.532 -4.381 3.486 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.592 -6.830 0.386 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.426 -6.209 1.707 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.191 -5.239 0.234 1.00 0.00 H new HETATM 149 N SET A 11 -0.885 -2.003 -0.109 1.00 0.00 N HETATM 150 CA SET A 11 -2.243 -1.936 -0.741 1.00 0.00 C HETATM 151 CB SET A 11 -2.289 -2.699 -2.103 1.00 0.00 C HETATM 152 OG SET A 11 -3.119 -3.603 -2.230 1.00 0.00 O HETATM 153 NT SET A 11 -2.904 0.259 0.417 1.00 0.00 N HETATM 154 C SET A 11 -2.827 -0.499 -0.857 1.00 0.00 C HETATM 0 HA SET A 11 -2.905 -2.453 -0.046 1.00 0.00 H new ATOM 160 N THR A 12 -1.447 -2.361 -3.113 1.00 0.00 N ATOM 161 CA THR A 12 -1.438 -3.047 -4.439 1.00 0.00 C ATOM 162 C THR A 12 -0.187 -3.985 -4.587 1.00 0.00 C ATOM 163 O THR A 12 0.592 -3.846 -5.536 1.00 0.00 O ATOM 164 CB THR A 12 -1.624 -1.969 -5.557 1.00 0.00 C ATOM 165 OG1 THR A 12 -1.719 -2.613 -6.823 1.00 0.00 O ATOM 166 CG2 THR A 12 -0.551 -0.866 -5.674 1.00 0.00 C ATOM 0 HA THR A 12 -2.277 -3.736 -4.538 1.00 0.00 H new ATOM 0 HB THR A 12 -2.533 -1.450 -5.253 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.931 -3.178 -6.962 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.810 -0.191 -6.490 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.503 -0.305 -4.741 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.419 -1.322 -5.874 1.00 0.00 H new ATOM 174 N THR A 13 -0.006 -4.962 -3.667 1.00 0.00 N ATOM 175 CA THR A 13 1.145 -5.907 -3.694 1.00 0.00 C ATOM 176 C THR A 13 0.591 -7.304 -3.287 1.00 0.00 C ATOM 177 O THR A 13 0.220 -7.523 -2.129 1.00 0.00 O ATOM 178 CB THR A 13 2.293 -5.399 -2.766 1.00 0.00 C ATOM 179 OG1 THR A 13 2.715 -4.099 -3.171 1.00 0.00 O ATOM 180 CG2 THR A 13 3.550 -6.286 -2.765 1.00 0.00 C ATOM 0 H THR A 13 -0.646 -5.120 -2.889 1.00 0.00 H new ATOM 0 HA THR A 13 1.591 -5.978 -4.686 1.00 0.00 H new ATOM 0 HB THR A 13 1.862 -5.410 -1.765 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.663 -3.981 -2.955 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.296 -5.859 -2.094 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.288 -7.288 -2.426 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.958 -6.340 -3.774 1.00 0.00 H new ATOM 188 N ALA A 14 0.557 -8.246 -4.249 1.00 0.00 N ATOM 189 CA ALA A 14 0.055 -9.624 -4.012 1.00 0.00 C ATOM 190 C ALA A 14 1.138 -10.554 -3.415 1.00 0.00 C ATOM 191 O ALA A 14 1.007 -11.121 -2.331 1.00 0.00 O ATOM 192 CB ALA A 14 -0.521 -10.177 -5.328 1.00 0.00 C ATOM 193 OXT ALA A 14 2.248 -10.676 -4.216 1.00 0.00 O ATOM 0 H ALA A 14 0.872 -8.081 -5.205 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.736 -9.585 -3.263 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.893 -11.189 -5.166 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.339 -9.539 -5.664 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.260 -10.195 -6.088 1.00 0.00 H new TER 200 ALA A 14