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 5 SET HG : A 5 SET OG : A 5 SET CB :(short bond) USER MOD NoAdj-H: A 5 SET HB3 : A 5 SET CB : A 6 SER N :(H bumps) USER MOD NoAdj-H: A 5 SET HB2 : A 5 SET CB : A 6 SER N :(H bumps) USER MOD NoAdj-H: A 5 SET HA : A 5 SET CA : A 5 SET N :(H bumps) USER MOD NoAdj-H: A 5 SET H2 : A 5 SET NT : A 11 GLU CD :(H bumps) USER MOD NoAdj-H: A 5 SET H2 : A 5 SET N : A 4 GLY C :(H bumps) USER MOD NoAdj-H: A 5 SET H : A 5 SET NT : A 11 GLU CD :(H bumps) USER MOD NoAdj-H: A 5 SET H : A 5 SET N : A 4 GLY 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 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc=0.000821 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 5.755 -1.816 -1.871 1.00 0.00 C HETATM 2 O ACE A 1 4.597 -2.232 -1.825 1.00 0.00 O HETATM 3 CH3 ACE A 1 6.574 -1.952 -3.150 1.00 0.00 C HETATM 0 H1 ACE A 1 6.872 -0.963 -3.498 1.00 0.00 H new HETATM 0 H2 ACE A 1 7.464 -2.550 -2.951 1.00 0.00 H new HETATM 0 H3 ACE A 1 5.973 -2.441 -3.917 1.00 0.00 H new ATOM 7 N ILE A 2 6.392 -1.252 -0.840 1.00 0.00 N ATOM 8 CA ILE A 2 5.778 -1.014 0.493 1.00 0.00 C ATOM 9 C ILE A 2 6.318 0.384 0.935 1.00 0.00 C ATOM 10 O ILE A 2 7.526 0.532 1.156 1.00 0.00 O ATOM 11 CB ILE A 2 5.982 -2.186 1.531 1.00 0.00 C ATOM 12 CG1 ILE A 2 7.419 -2.603 1.986 1.00 0.00 C ATOM 13 CG2 ILE A 2 5.174 -3.448 1.132 1.00 0.00 C ATOM 14 CD1 ILE A 2 7.952 -1.885 3.239 1.00 0.00 C ATOM 0 H ILE A 2 7.361 -0.940 -0.897 1.00 0.00 H new ATOM 0 HA ILE A 2 4.689 -1.005 0.439 1.00 0.00 H new ATOM 0 HB ILE A 2 5.596 -1.700 2.427 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.424 -3.677 2.174 1.00 0.00 H new ATOM 0 HG13 ILE A 2 8.109 -2.420 1.163 1.00 0.00 H new ATOM 0 HG21 ILE A 2 5.339 -4.234 1.869 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.113 -3.203 1.094 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.502 -3.795 0.152 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.954 -2.247 3.467 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.988 -0.811 3.056 1.00 0.00 H new ATOM 0 HD13 ILE A 2 7.292 -2.087 4.083 1.00 0.00 H new ATOM 26 N TRP A 3 5.461 1.430 1.023 1.00 0.00 N ATOM 27 CA TRP A 3 5.897 2.796 1.454 1.00 0.00 C ATOM 28 C TRP A 3 5.926 2.875 3.010 1.00 0.00 C ATOM 29 O TRP A 3 4.978 3.317 3.670 1.00 0.00 O ATOM 30 CB TRP A 3 5.026 3.915 0.805 1.00 0.00 C ATOM 31 CG TRP A 3 5.636 4.529 -0.461 1.00 0.00 C ATOM 32 CD1 TRP A 3 5.534 4.007 -1.762 1.00 0.00 C ATOM 33 CD2 TRP A 3 6.430 5.660 -0.582 1.00 0.00 C ATOM 34 NE1 TRP A 3 6.214 4.796 -2.707 1.00 0.00 N ATOM 35 CE2 TRP A 3 6.768 5.814 -1.951 1.00 0.00 C ATOM 36 CE3 TRP A 3 6.931 6.567 0.385 1.00 0.00 C ATOM 37 CZ2 TRP A 3 7.588 6.891 -2.363 1.00 0.00 C ATOM 38 CZ3 TRP A 3 7.729 7.628 -0.045 1.00 0.00 C ATOM 39 CH2 TRP A 3 8.051 7.789 -1.398 1.00 0.00 C ATOM 0 H TRP A 3 4.467 1.362 0.804 1.00 0.00 H new ATOM 0 HA TRP A 3 6.911 2.972 1.095 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.047 3.502 0.560 1.00 0.00 H new ATOM 0 HB3 TRP A 3 4.865 4.706 1.538 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.995 3.104 -2.008 1.00 0.00 H new ATOM 0 HE1 TRP A 3 6.283 4.652 -3.714 1.00 0.00 H new ATOM 0 HE3 TRP A 3 6.700 6.440 1.432 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 7.851 7.016 -3.403 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 8.105 8.337 0.678 1.00 0.00 H new ATOM 0 HH2 TRP A 3 8.668 8.622 -1.701 1.00 0.00 H new ATOM 50 N GLY A 4 7.058 2.414 3.561 1.00 0.00 N ATOM 51 CA GLY A 4 7.305 2.385 5.021 1.00 0.00 C ATOM 52 C GLY A 4 6.839 1.084 5.703 1.00 0.00 C ATOM 53 O GLY A 4 7.648 0.198 5.988 1.00 0.00 O ATOM 0 H GLY A 4 7.834 2.048 3.010 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.371 2.518 5.203 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.795 3.230 5.484 1.00 0.00 H new HETATM 57 N SET A 5 5.527 0.999 5.960 1.00 0.00 N HETATM 58 CA SET A 5 4.885 -0.173 6.620 1.00 0.00 C HETATM 59 CB SET A 5 4.606 -1.356 5.642 1.00 0.00 C HETATM 60 OG SET A 5 4.018 -1.165 4.571 1.00 0.00 O HETATM 61 NT SET A 5 2.568 0.956 6.560 1.00 0.00 N HETATM 62 C SET A 5 3.598 0.264 7.381 1.00 0.00 C HETATM 0 HA SET A 5 5.602 -0.558 7.345 1.00 0.00 H new ATOM 68 N SER A 6 5.015 -2.578 6.039 1.00 0.00 N ATOM 69 CA SER A 6 4.804 -3.810 5.233 1.00 0.00 C ATOM 70 C SER A 6 3.372 -4.367 5.495 1.00 0.00 C ATOM 71 O SER A 6 2.973 -4.555 6.651 1.00 0.00 O ATOM 72 CB SER A 6 5.907 -4.830 5.583 1.00 0.00 C ATOM 73 OG SER A 6 5.838 -5.967 4.729 1.00 0.00 O ATOM 0 HA SER A 6 4.874 -3.594 4.167 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.886 -4.359 5.490 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.802 -5.144 6.622 1.00 0.00 H new ATOM 0 HG SER A 6 6.548 -6.599 4.968 1.00 0.00 H new ATOM 79 N GLY A 7 2.614 -4.631 4.417 1.00 0.00 N ATOM 80 CA GLY A 7 1.215 -5.125 4.522 1.00 0.00 C ATOM 81 C GLY A 7 0.215 -4.056 4.036 1.00 0.00 C ATOM 82 O GLY A 7 -0.472 -4.267 3.034 1.00 0.00 O ATOM 0 H GLY A 7 2.940 -4.513 3.458 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.100 -6.032 3.929 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.996 -5.390 5.556 1.00 0.00 H new ATOM 86 N LYS A 8 0.130 -2.922 4.760 1.00 0.00 N ATOM 87 CA LYS A 8 -0.745 -1.782 4.404 1.00 0.00 C ATOM 88 C LYS A 8 0.111 -0.835 3.513 1.00 0.00 C ATOM 89 O LYS A 8 0.878 0.004 3.999 1.00 0.00 O ATOM 90 CB LYS A 8 -1.264 -1.146 5.718 1.00 0.00 C ATOM 91 CG LYS A 8 -2.377 -0.093 5.518 1.00 0.00 C ATOM 92 CD LYS A 8 -3.040 0.364 6.834 1.00 0.00 C ATOM 93 CE LYS A 8 -2.195 1.347 7.666 1.00 0.00 C ATOM 94 NZ LYS A 8 -2.883 1.716 8.921 1.00 0.00 N ATOM 0 H LYS A 8 0.668 -2.768 5.613 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.633 -2.056 3.835 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.640 -1.937 6.367 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.427 -0.679 6.237 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.956 0.776 5.012 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.142 -0.506 4.860 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.996 0.833 6.601 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.256 -0.515 7.442 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.230 0.896 7.897 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.995 2.244 7.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.290 2.379 9.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.793 2.168 8.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.051 0.861 9.489 1.00 0.00 H new ATOM 108 N LEU A 9 -0.036 -1.009 2.192 1.00 0.00 N ATOM 109 CA LEU A 9 0.720 -0.232 1.168 1.00 0.00 C ATOM 110 C LEU A 9 0.478 1.314 1.111 1.00 0.00 C ATOM 111 O LEU A 9 1.416 2.006 0.703 1.00 0.00 O ATOM 112 CB LEU A 9 0.560 -0.885 -0.248 1.00 0.00 C ATOM 113 CG LEU A 9 1.453 -2.114 -0.583 1.00 0.00 C ATOM 114 CD1 LEU A 9 1.121 -3.394 0.205 1.00 0.00 C ATOM 115 CD2 LEU A 9 1.405 -2.429 -2.094 1.00 0.00 C ATOM 0 H LEU A 9 -0.680 -1.690 1.791 1.00 0.00 H new ATOM 0 HA LEU A 9 1.753 -0.299 1.510 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -0.481 -1.186 -0.363 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.754 -0.116 -0.996 1.00 0.00 H new ATOM 0 HG LEU A 9 2.455 -1.814 -0.276 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.797 -4.194 -0.098 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.238 -3.205 1.272 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.092 -3.691 0.000 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.036 -3.292 -2.306 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.379 -2.650 -2.387 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.766 -1.568 -2.657 1.00 0.00 H new ATOM 127 N ILE A 10 -0.694 1.871 1.505 1.00 0.00 N ATOM 128 CA ILE A 10 -0.952 3.342 1.439 1.00 0.00 C ATOM 129 C ILE A 10 -0.744 4.030 2.829 1.00 0.00 C ATOM 130 O ILE A 10 -1.692 4.481 3.478 1.00 0.00 O ATOM 131 CB ILE A 10 -2.304 3.609 0.677 1.00 0.00 C ATOM 132 CG1 ILE A 10 -2.434 5.026 0.038 1.00 0.00 C ATOM 133 CG2 ILE A 10 -3.600 3.184 1.414 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.537 6.244 0.971 1.00 0.00 C ATOM 0 H ILE A 10 -1.477 1.330 1.872 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.203 3.850 0.831 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.212 2.908 -0.152 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.572 5.177 -0.611 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.317 5.022 -0.601 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.465 3.417 0.793 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.572 2.112 1.610 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.675 3.724 2.358 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.621 7.153 0.375 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.418 6.143 1.605 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.645 6.301 1.595 1.00 0.00 H new ATOM 146 N GLU A 11 0.527 4.110 3.267 1.00 0.00 N ATOM 147 CA GLU A 11 0.913 4.774 4.553 1.00 0.00 C ATOM 148 C GLU A 11 1.629 6.162 4.404 1.00 0.00 C ATOM 149 O GLU A 11 1.653 6.900 5.394 1.00 0.00 O ATOM 150 CB GLU A 11 1.739 3.803 5.441 1.00 0.00 C ATOM 151 CG GLU A 11 0.892 2.697 6.122 1.00 0.00 C ATOM 152 CD GLU A 11 1.687 1.814 7.096 1.00 0.00 C ATOM 153 OE1 GLU A 11 1.512 1.934 8.311 1.00 0.00 O ATOM 0 H GLU A 11 1.319 3.723 2.753 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.030 5.011 5.046 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.508 3.332 4.829 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.253 4.379 6.211 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.068 3.164 6.661 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.451 2.065 5.351 1.00 0.00 H new ATOM 160 N THR A 12 2.206 6.536 3.237 1.00 0.00 N ATOM 161 CA THR A 12 2.897 7.840 3.034 1.00 0.00 C ATOM 162 C THR A 12 2.349 8.439 1.701 1.00 0.00 C ATOM 163 O THR A 12 1.503 9.335 1.765 1.00 0.00 O ATOM 164 CB THR A 12 4.445 7.673 3.150 1.00 0.00 C ATOM 165 OG1 THR A 12 4.792 7.132 4.422 1.00 0.00 O ATOM 166 CG2 THR A 12 5.243 8.977 2.993 1.00 0.00 C ATOM 0 H THR A 12 2.207 5.944 2.406 1.00 0.00 H new ATOM 0 HA THR A 12 2.682 8.568 3.816 1.00 0.00 H new ATOM 0 HB THR A 12 4.708 7.010 2.326 1.00 0.00 H new ATOM 0 HG1 THR A 12 5.765 7.031 4.480 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.308 8.765 3.088 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.045 9.409 2.012 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.943 9.683 3.768 1.00 0.00 H new ATOM 174 N THR A 13 2.800 7.957 0.519 1.00 0.00 N ATOM 175 CA THR A 13 2.330 8.458 -0.805 1.00 0.00 C ATOM 176 C THR A 13 1.533 7.335 -1.539 1.00 0.00 C ATOM 177 O THR A 13 0.299 7.358 -1.496 1.00 0.00 O ATOM 178 CB THR A 13 3.481 9.110 -1.638 1.00 0.00 C ATOM 179 OG1 THR A 13 4.585 8.224 -1.785 1.00 0.00 O ATOM 180 CG2 THR A 13 4.007 10.441 -1.075 1.00 0.00 C ATOM 0 H THR A 13 3.496 7.214 0.450 1.00 0.00 H new ATOM 0 HA THR A 13 1.632 9.282 -0.656 1.00 0.00 H new ATOM 0 HB THR A 13 3.019 9.321 -2.602 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.287 8.661 -2.311 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.803 10.819 -1.717 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.195 11.167 -1.038 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.397 10.282 -0.070 1.00 0.00 H new ATOM 188 N ALA A 14 2.206 6.360 -2.186 1.00 0.00 N ATOM 189 CA ALA A 14 1.535 5.258 -2.924 1.00 0.00 C ATOM 190 C ALA A 14 1.222 4.037 -2.030 1.00 0.00 C ATOM 191 O ALA A 14 0.092 3.563 -1.914 1.00 0.00 O ATOM 192 CB ALA A 14 2.403 4.869 -4.134 1.00 0.00 C ATOM 193 OXT ALA A 14 2.327 3.533 -1.397 1.00 0.00 O ATOM 0 H ALA A 14 3.224 6.310 -2.214 1.00 0.00 H new ATOM 0 HA ALA A 14 0.565 5.618 -3.269 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.920 4.061 -4.683 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.522 5.732 -4.789 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.382 4.538 -3.788 1.00 0.00 H new TER 200 ALA A 14