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 -24:sc= 0.0308 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.445 0.767 8.532 1.00 0.00 C HETATM 2 O ACE A 1 0.126 -0.233 8.090 1.00 0.00 O HETATM 3 CH3 ACE A 1 -0.419 1.073 10.026 1.00 0.00 C HETATM 0 H1 ACE A 1 0.051 2.042 10.191 1.00 0.00 H new HETATM 0 H2 ACE A 1 -1.439 1.094 10.411 1.00 0.00 H new HETATM 0 H3 ACE A 1 0.149 0.301 10.546 1.00 0.00 H new ATOM 7 N ILE A 2 -1.123 1.646 7.779 1.00 0.00 N ATOM 8 CA ILE A 2 -1.259 1.518 6.296 1.00 0.00 C ATOM 9 C ILE A 2 -0.450 2.674 5.630 1.00 0.00 C ATOM 10 O ILE A 2 -0.497 3.839 6.040 1.00 0.00 O ATOM 11 CB ILE A 2 -2.755 1.442 5.822 1.00 0.00 C ATOM 12 CG1 ILE A 2 -3.571 0.274 6.462 1.00 0.00 C ATOM 13 CG2 ILE A 2 -2.957 1.413 4.283 1.00 0.00 C ATOM 14 CD1 ILE A 2 -3.048 -1.151 6.192 1.00 0.00 C ATOM 0 H ILE A 2 -1.594 2.464 8.165 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.839 0.565 5.973 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.150 2.389 6.191 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.602 0.429 7.541 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -4.598 0.336 6.101 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.022 1.360 4.057 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.537 2.318 3.844 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.454 0.540 3.866 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -3.695 -1.876 6.686 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.045 -1.340 5.119 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.034 -1.246 6.580 1.00 0.00 H new ATOM 26 N TRP A 3 0.255 2.307 4.550 1.00 0.00 N ATOM 27 CA TRP A 3 1.106 3.246 3.761 1.00 0.00 C ATOM 28 C TRP A 3 0.322 4.273 2.891 1.00 0.00 C ATOM 29 O TRP A 3 0.453 5.483 3.094 1.00 0.00 O ATOM 30 CB TRP A 3 2.215 2.493 2.966 1.00 0.00 C ATOM 31 CG TRP A 3 3.217 1.663 3.784 1.00 0.00 C ATOM 32 CD1 TRP A 3 3.374 0.263 3.708 1.00 0.00 C ATOM 33 CD2 TRP A 3 4.152 2.090 4.713 1.00 0.00 C ATOM 34 NE1 TRP A 3 4.373 -0.200 4.582 1.00 0.00 N ATOM 35 CE2 TRP A 3 4.843 0.948 5.195 1.00 0.00 C ATOM 36 CE3 TRP A 3 4.481 3.383 5.197 1.00 0.00 C ATOM 37 CZ2 TRP A 3 5.861 1.091 6.167 1.00 0.00 C ATOM 38 CZ3 TRP A 3 5.487 3.499 6.156 1.00 0.00 C ATOM 39 CH2 TRP A 3 6.167 2.371 6.635 1.00 0.00 C ATOM 0 H TRP A 3 0.260 1.353 4.189 1.00 0.00 H new ATOM 0 HA TRP A 3 1.604 3.869 4.504 1.00 0.00 H new ATOM 0 HB2 TRP A 3 1.728 1.829 2.252 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.776 3.228 2.388 1.00 0.00 H new ATOM 0 HD1 TRP A 3 2.796 -0.376 3.057 1.00 0.00 H new ATOM 0 HE1 TRP A 3 4.681 -1.161 4.730 1.00 0.00 H new ATOM 0 HE3 TRP A 3 3.964 4.258 4.831 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 6.391 0.227 6.540 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 5.747 4.476 6.536 1.00 0.00 H new ATOM 0 HH2 TRP A 3 6.941 2.494 7.379 1.00 0.00 H new ATOM 50 N GLY A 4 -0.475 3.782 1.939 1.00 0.00 N ATOM 51 CA GLY A 4 -1.273 4.637 1.037 1.00 0.00 C ATOM 52 C GLY A 4 -2.114 3.795 0.056 1.00 0.00 C ATOM 53 O GLY A 4 -1.678 3.621 -1.086 1.00 0.00 O ATOM 0 H GLY A 4 -0.590 2.783 1.766 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.931 5.275 1.627 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.609 5.295 0.476 1.00 0.00 H new ATOM 57 N GLU A 5 -3.304 3.286 0.462 1.00 0.00 N ATOM 58 CA GLU A 5 -4.166 2.466 -0.440 1.00 0.00 C ATOM 59 C GLU A 5 -5.053 3.381 -1.342 1.00 0.00 C ATOM 60 O GLU A 5 -6.127 3.832 -0.927 1.00 0.00 O ATOM 61 CB GLU A 5 -5.022 1.429 0.366 1.00 0.00 C ATOM 62 CG GLU A 5 -4.829 -0.053 -0.053 1.00 0.00 C ATOM 63 CD GLU A 5 -4.093 -0.918 0.985 1.00 0.00 C ATOM 64 OE1 GLU A 5 -4.745 -1.572 1.803 1.00 0.00 O ATOM 0 H GLU A 5 -3.689 3.424 1.396 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.514 1.890 -1.097 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.779 1.526 1.424 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -6.075 1.687 0.256 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -5.807 -0.493 -0.246 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.275 -0.083 -0.991 1.00 0.00 H new ATOM 71 N SER A 6 -4.580 3.669 -2.569 1.00 0.00 N ATOM 72 CA SER A 6 -5.317 4.514 -3.545 1.00 0.00 C ATOM 73 C SER A 6 -4.746 4.219 -4.960 1.00 0.00 C ATOM 74 O SER A 6 -3.789 4.865 -5.403 1.00 0.00 O ATOM 75 CB SER A 6 -5.246 6.018 -3.168 1.00 0.00 C ATOM 76 OG SER A 6 -6.042 6.803 -4.050 1.00 0.00 O ATOM 0 H SER A 6 -3.683 3.328 -2.916 1.00 0.00 H new ATOM 0 HA SER A 6 -6.379 4.268 -3.532 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.589 6.156 -2.143 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.211 6.358 -3.207 1.00 0.00 H new ATOM 0 HG SER A 6 -5.983 7.747 -3.792 1.00 0.00 H new ATOM 82 N GLY A 7 -5.327 3.224 -5.661 1.00 0.00 N ATOM 83 CA GLY A 7 -4.870 2.836 -7.021 1.00 0.00 C ATOM 84 C GLY A 7 -3.719 1.810 -7.019 1.00 0.00 C ATOM 85 O GLY A 7 -3.931 0.633 -7.323 1.00 0.00 O ATOM 0 H GLY A 7 -6.112 2.673 -5.313 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.713 2.422 -7.574 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.547 3.730 -7.555 1.00 0.00 H new ATOM 89 N LYS A 8 -2.504 2.278 -6.681 1.00 0.00 N ATOM 90 CA LYS A 8 -1.286 1.425 -6.612 1.00 0.00 C ATOM 91 C LYS A 8 -1.285 0.530 -5.334 1.00 0.00 C ATOM 92 O LYS A 8 -1.725 0.951 -4.257 1.00 0.00 O ATOM 93 CB LYS A 8 -0.014 2.321 -6.633 1.00 0.00 C ATOM 94 CG LYS A 8 0.252 3.068 -7.961 1.00 0.00 C ATOM 95 CD LYS A 8 1.535 3.921 -7.917 1.00 0.00 C ATOM 96 CE LYS A 8 1.793 4.669 -9.238 1.00 0.00 C ATOM 97 NZ LYS A 8 3.026 5.479 -9.157 1.00 0.00 N ATOM 0 H LYS A 8 -2.331 3.255 -6.447 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.286 0.767 -7.481 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.096 3.056 -5.833 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.852 1.698 -6.407 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.330 2.343 -8.771 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.599 3.710 -8.189 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.460 4.643 -7.104 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.387 3.278 -7.695 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.878 3.952 -10.055 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.944 5.314 -9.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.177 5.973 -10.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.933 6.177 -8.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.837 4.858 -8.962 1.00 0.00 H new ATOM 111 N LEU A 9 -0.758 -0.703 -5.468 1.00 0.00 N ATOM 112 CA LEU A 9 -0.684 -1.680 -4.348 1.00 0.00 C ATOM 113 C LEU A 9 0.522 -1.349 -3.412 1.00 0.00 C ATOM 114 O LEU A 9 1.665 -1.736 -3.673 1.00 0.00 O ATOM 115 CB LEU A 9 -0.614 -3.114 -4.962 1.00 0.00 C ATOM 116 CG LEU A 9 -0.652 -4.323 -3.971 1.00 0.00 C ATOM 117 CD1 LEU A 9 -2.037 -5.002 -3.886 1.00 0.00 C ATOM 118 CD2 LEU A 9 0.406 -5.383 -4.338 1.00 0.00 C ATOM 0 H LEU A 9 -0.373 -1.054 -6.345 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.570 -1.622 -3.716 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.445 -3.223 -5.659 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.303 -3.186 -5.546 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.429 -3.899 -2.992 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.993 -5.832 -3.181 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.777 -4.277 -3.547 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.320 -5.376 -4.870 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.353 -6.210 -3.630 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.215 -5.755 -5.345 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.399 -4.935 -4.299 1.00 0.00 H new ATOM 130 N ILE A 10 0.235 -0.608 -2.328 1.00 0.00 N ATOM 131 CA ILE A 10 1.243 -0.195 -1.316 1.00 0.00 C ATOM 132 C ILE A 10 0.463 -0.013 0.023 1.00 0.00 C ATOM 133 O ILE A 10 0.046 1.101 0.355 1.00 0.00 O ATOM 134 CB ILE A 10 2.146 1.011 -1.773 1.00 0.00 C ATOM 135 CG1 ILE A 10 3.207 1.463 -0.729 1.00 0.00 C ATOM 136 CG2 ILE A 10 1.389 2.264 -2.284 1.00 0.00 C ATOM 137 CD1 ILE A 10 4.056 0.343 -0.107 1.00 0.00 C ATOM 0 H ILE A 10 -0.706 -0.273 -2.121 1.00 0.00 H new ATOM 0 HA ILE A 10 2.007 -0.960 -1.174 1.00 0.00 H new ATOM 0 HB ILE A 10 2.658 0.563 -2.625 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.877 2.178 -1.207 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.695 1.993 0.074 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.108 3.031 -2.572 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.781 1.995 -3.147 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.745 2.648 -1.493 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.760 0.773 0.605 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.405 -0.363 0.408 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.605 -0.176 -0.892 1.00 0.00 H new HETATM 149 N SET A 11 0.262 -1.114 0.783 1.00 0.00 N HETATM 150 CA SET A 11 -0.498 -1.075 2.074 1.00 0.00 C HETATM 151 CB SET A 11 0.281 -1.637 3.304 1.00 0.00 C HETATM 152 OG SET A 11 0.356 -0.916 4.303 1.00 0.00 O HETATM 153 NT SET A 11 -2.754 -0.908 0.953 1.00 0.00 N HETATM 154 C SET A 11 -1.928 -1.673 1.920 1.00 0.00 C HETATM 0 HA SET A 11 -0.619 -0.018 2.310 1.00 0.00 H new ATOM 160 N THR A 12 0.838 -2.873 3.291 1.00 0.00 N ATOM 161 CA THR A 12 1.601 -3.439 4.447 1.00 0.00 C ATOM 162 C THR A 12 2.978 -3.941 3.918 1.00 0.00 C ATOM 163 O THR A 12 3.975 -3.233 4.086 1.00 0.00 O ATOM 164 CB THR A 12 0.788 -4.476 5.289 1.00 0.00 C ATOM 165 OG1 THR A 12 0.279 -5.528 4.474 1.00 0.00 O ATOM 166 CG2 THR A 12 -0.386 -3.871 6.076 1.00 0.00 C ATOM 0 HA THR A 12 1.789 -2.659 5.184 1.00 0.00 H new ATOM 0 HB THR A 12 1.511 -4.859 6.009 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.201 -5.216 3.548 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.896 -4.658 6.632 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.010 -3.121 6.772 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.086 -3.404 5.383 1.00 0.00 H new ATOM 174 N THR A 13 3.049 -5.132 3.286 1.00 0.00 N ATOM 175 CA THR A 13 4.316 -5.687 2.721 1.00 0.00 C ATOM 176 C THR A 13 4.479 -5.253 1.230 1.00 0.00 C ATOM 177 O THR A 13 5.399 -4.488 0.926 1.00 0.00 O ATOM 178 CB THR A 13 4.467 -7.225 2.950 1.00 0.00 C ATOM 179 OG1 THR A 13 3.317 -7.939 2.503 1.00 0.00 O ATOM 180 CG2 THR A 13 4.752 -7.632 4.407 1.00 0.00 C ATOM 0 H THR A 13 2.241 -5.739 3.149 1.00 0.00 H new ATOM 0 HA THR A 13 5.149 -5.255 3.275 1.00 0.00 H new ATOM 0 HB THR A 13 5.342 -7.492 2.357 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.446 -8.898 2.660 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.841 -8.716 4.471 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.683 -7.171 4.738 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.934 -7.297 5.045 1.00 0.00 H new ATOM 188 N ALA A 14 3.598 -5.715 0.316 1.00 0.00 N ATOM 189 CA ALA A 14 3.660 -5.363 -1.123 1.00 0.00 C ATOM 190 C ALA A 14 2.863 -4.076 -1.444 1.00 0.00 C ATOM 191 O ALA A 14 1.718 -3.847 -1.047 1.00 0.00 O ATOM 192 CB ALA A 14 3.127 -6.556 -1.936 1.00 0.00 C ATOM 193 OXT ALA A 14 3.572 -3.224 -2.249 1.00 0.00 O ATOM 0 H ALA A 14 2.827 -6.340 0.551 1.00 0.00 H new ATOM 0 HA ALA A 14 4.696 -5.156 -1.392 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.164 -6.318 -2.999 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.742 -7.434 -1.739 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.097 -6.763 -1.646 1.00 0.00 H new TER 200 ALA A 14