USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 99 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 N :(H bumps) USER MOD NoAdj-H: A 11 SET H2 : A 11 SET NT : A 5 ASP CG :(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 5 ASP CG :(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 -176:sc= 0.0312 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -22:sc= 0.0964 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -5.073 1.921 -4.988 1.00 0.00 C HETATM 2 O ACE A 1 -6.193 2.332 -5.294 1.00 0.00 O HETATM 3 CH3 ACE A 1 -4.375 2.457 -3.744 1.00 0.00 C HETATM 0 H1 ACE A 1 -4.175 1.635 -3.056 1.00 0.00 H new HETATM 0 H2 ACE A 1 -3.435 2.929 -4.029 1.00 0.00 H new HETATM 0 H3 ACE A 1 -5.015 3.191 -3.255 1.00 0.00 H new ATOM 7 N ILE A 2 -4.389 1.013 -5.700 1.00 0.00 N ATOM 8 CA ILE A 2 -4.929 0.375 -6.944 1.00 0.00 C ATOM 9 C ILE A 2 -5.880 -0.816 -6.598 1.00 0.00 C ATOM 10 O ILE A 2 -7.068 -0.763 -6.930 1.00 0.00 O ATOM 11 CB ILE A 2 -3.828 0.062 -8.026 1.00 0.00 C ATOM 12 CG1 ILE A 2 -2.604 -0.776 -7.542 1.00 0.00 C ATOM 13 CG2 ILE A 2 -3.358 1.365 -8.724 1.00 0.00 C ATOM 14 CD1 ILE A 2 -1.774 -1.434 -8.657 1.00 0.00 C ATOM 0 H ILE A 2 -3.454 0.692 -5.446 1.00 0.00 H new ATOM 0 HA ILE A 2 -5.552 1.114 -7.448 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.333 -0.591 -8.738 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.949 -0.128 -6.959 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.962 -1.556 -6.870 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.598 1.126 -9.467 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -4.207 1.842 -9.214 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.939 2.044 -7.982 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.948 -1.992 -8.215 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.406 -2.113 -9.229 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.378 -0.664 -9.319 1.00 0.00 H new ATOM 26 N TRP A 3 -5.372 -1.862 -5.922 1.00 0.00 N ATOM 27 CA TRP A 3 -6.177 -3.048 -5.503 1.00 0.00 C ATOM 28 C TRP A 3 -7.055 -2.760 -4.239 1.00 0.00 C ATOM 29 O TRP A 3 -8.260 -3.023 -4.250 1.00 0.00 O ATOM 30 CB TRP A 3 -5.257 -4.285 -5.275 1.00 0.00 C ATOM 31 CG TRP A 3 -4.366 -4.704 -6.456 1.00 0.00 C ATOM 32 CD1 TRP A 3 -4.824 -5.047 -7.742 1.00 0.00 C ATOM 33 CD2 TRP A 3 -2.985 -4.751 -6.528 1.00 0.00 C ATOM 34 NE1 TRP A 3 -3.761 -5.315 -8.624 1.00 0.00 N ATOM 35 CE2 TRP A 3 -2.628 -5.123 -7.849 1.00 0.00 C ATOM 36 CE3 TRP A 3 -1.981 -4.475 -5.563 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -1.264 -5.225 -8.213 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -0.643 -4.590 -5.945 1.00 0.00 C ATOM 39 CH2 TRP A 3 -0.290 -4.956 -7.249 1.00 0.00 C ATOM 0 H TRP A 3 -4.392 -1.919 -5.645 1.00 0.00 H new ATOM 0 HA TRP A 3 -6.866 -3.271 -6.318 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -4.614 -4.079 -4.419 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -5.886 -5.133 -5.005 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -5.867 -5.098 -8.019 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.812 -5.587 -9.606 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -2.246 -4.183 -4.557 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -0.982 -5.505 -9.217 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.134 -4.393 -5.221 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.754 -5.032 -7.514 1.00 0.00 H new ATOM 50 N GLY A 4 -6.435 -2.235 -3.168 1.00 0.00 N ATOM 51 CA GLY A 4 -7.120 -1.896 -1.904 1.00 0.00 C ATOM 52 C GLY A 4 -6.135 -1.106 -1.028 1.00 0.00 C ATOM 53 O GLY A 4 -6.105 0.127 -1.087 1.00 0.00 O ATOM 0 H GLY A 4 -5.436 -2.031 -3.153 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.014 -1.304 -2.102 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.444 -2.802 -1.391 1.00 0.00 H new ATOM 57 N ASP A 5 -5.336 -1.827 -0.220 1.00 0.00 N ATOM 58 CA ASP A 5 -4.301 -1.220 0.662 1.00 0.00 C ATOM 59 C ASP A 5 -3.104 -2.230 0.836 1.00 0.00 C ATOM 60 O ASP A 5 -3.277 -3.448 0.700 1.00 0.00 O ATOM 61 CB ASP A 5 -4.925 -0.785 2.026 1.00 0.00 C ATOM 62 CG ASP A 5 -4.005 0.077 2.914 1.00 0.00 C ATOM 63 OD1 ASP A 5 -3.396 -0.434 3.858 1.00 0.00 O ATOM 0 H ASP A 5 -5.383 -2.844 -0.154 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.907 -0.314 0.201 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.841 -0.229 1.829 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.208 -1.679 2.581 1.00 0.00 H new ATOM 68 N SER A 6 -1.885 -1.744 1.170 1.00 0.00 N ATOM 69 CA SER A 6 -0.689 -2.614 1.367 1.00 0.00 C ATOM 70 C SER A 6 -0.685 -3.430 2.700 1.00 0.00 C ATOM 71 O SER A 6 -0.485 -4.647 2.653 1.00 0.00 O ATOM 72 CB SER A 6 0.597 -1.763 1.237 1.00 0.00 C ATOM 73 OG SER A 6 0.681 -1.115 -0.028 1.00 0.00 O ATOM 0 H SER A 6 -1.698 -0.751 1.310 1.00 0.00 H new ATOM 0 HA SER A 6 -0.728 -3.368 0.581 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.619 -1.015 2.030 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.470 -2.401 1.376 1.00 0.00 H new ATOM 0 HG SER A 6 1.534 -0.636 -0.094 1.00 0.00 H new ATOM 79 N GLY A 7 -0.883 -2.780 3.867 1.00 0.00 N ATOM 80 CA GLY A 7 -0.885 -3.459 5.187 1.00 0.00 C ATOM 81 C GLY A 7 0.497 -3.548 5.874 1.00 0.00 C ATOM 82 O GLY A 7 0.937 -4.646 6.224 1.00 0.00 O ATOM 0 H GLY A 7 -1.045 -1.775 3.924 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.571 -2.931 5.850 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.277 -4.468 5.060 1.00 0.00 H new ATOM 86 N LYS A 8 1.163 -2.394 6.071 1.00 0.00 N ATOM 87 CA LYS A 8 2.501 -2.309 6.719 1.00 0.00 C ATOM 88 C LYS A 8 2.694 -0.844 7.220 1.00 0.00 C ATOM 89 O LYS A 8 2.604 -0.605 8.428 1.00 0.00 O ATOM 90 CB LYS A 8 3.637 -2.857 5.798 1.00 0.00 C ATOM 91 CG LYS A 8 5.023 -2.957 6.473 1.00 0.00 C ATOM 92 CD LYS A 8 6.106 -3.523 5.533 1.00 0.00 C ATOM 93 CE LYS A 8 7.485 -3.610 6.211 1.00 0.00 C ATOM 94 NZ LYS A 8 8.498 -4.158 5.285 1.00 0.00 N ATOM 0 H LYS A 8 0.793 -1.487 5.787 1.00 0.00 H new ATOM 0 HA LYS A 8 2.560 -2.965 7.588 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.350 -3.846 5.439 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.720 -2.212 4.923 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.327 -1.968 6.816 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.947 -3.592 7.356 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.807 -4.515 5.195 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.179 -2.893 4.647 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.792 -2.619 6.546 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.419 -4.241 7.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 9.419 -4.206 5.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.214 -5.112 4.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.576 -3.542 4.451 1.00 0.00 H new ATOM 108 N LEU A 9 2.966 0.117 6.310 1.00 0.00 N ATOM 109 CA LEU A 9 3.165 1.553 6.653 1.00 0.00 C ATOM 110 C LEU A 9 2.346 2.422 5.651 1.00 0.00 C ATOM 111 O LEU A 9 1.321 2.987 6.047 1.00 0.00 O ATOM 112 CB LEU A 9 4.677 1.938 6.732 1.00 0.00 C ATOM 113 CG LEU A 9 5.516 1.329 7.891 1.00 0.00 C ATOM 114 CD1 LEU A 9 7.018 1.592 7.669 1.00 0.00 C ATOM 115 CD2 LEU A 9 5.096 1.854 9.279 1.00 0.00 C ATOM 0 H LEU A 9 3.055 -0.076 5.312 1.00 0.00 H new ATOM 0 HA LEU A 9 2.788 1.748 7.657 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.146 1.651 5.791 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.744 3.024 6.803 1.00 0.00 H new ATOM 0 HG LEU A 9 5.322 0.256 7.878 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.589 1.158 8.490 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.332 1.138 6.729 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.197 2.666 7.630 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.718 1.392 10.046 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.222 2.936 9.312 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.051 1.605 9.461 1.00 0.00 H new ATOM 127 N ILE A 10 2.772 2.525 4.372 1.00 0.00 N ATOM 128 CA ILE A 10 2.067 3.323 3.328 1.00 0.00 C ATOM 129 C ILE A 10 0.994 2.437 2.619 1.00 0.00 C ATOM 130 O ILE A 10 1.333 1.492 1.900 1.00 0.00 O ATOM 131 CB ILE A 10 3.094 4.024 2.362 1.00 0.00 C ATOM 132 CG1 ILE A 10 2.450 5.017 1.348 1.00 0.00 C ATOM 133 CG2 ILE A 10 4.037 3.064 1.587 1.00 0.00 C ATOM 134 CD1 ILE A 10 1.749 6.236 1.969 1.00 0.00 C ATOM 0 H ILE A 10 3.613 2.060 4.029 1.00 0.00 H new ATOM 0 HA ILE A 10 1.519 4.145 3.788 1.00 0.00 H new ATOM 0 HB ILE A 10 3.700 4.588 3.071 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.227 5.372 0.671 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.725 4.472 0.743 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.704 3.645 0.950 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.627 2.482 2.296 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.443 2.390 0.970 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.336 6.861 1.177 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.944 5.899 2.622 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.469 6.813 2.549 1.00 0.00 H new HETATM 146 N SET A 11 -0.299 2.756 2.824 1.00 0.00 N HETATM 147 CA SET A 11 -1.425 2.001 2.201 1.00 0.00 C HETATM 148 CB SET A 11 -1.605 2.285 0.673 1.00 0.00 C HETATM 149 OG SET A 11 -1.669 1.327 -0.103 1.00 0.00 O HETATM 150 NT SET A 11 -3.864 1.359 2.549 1.00 0.00 N HETATM 151 C SET A 11 -2.727 2.199 3.036 1.00 0.00 C HETATM 0 HA SET A 11 -1.171 0.941 2.232 1.00 0.00 H new ATOM 157 N THR A 12 -1.686 3.565 0.247 1.00 0.00 N ATOM 158 CA THR A 12 -1.864 3.941 -1.191 1.00 0.00 C ATOM 159 C THR A 12 -0.802 3.476 -2.248 1.00 0.00 C ATOM 160 O THR A 12 -1.134 3.391 -3.434 1.00 0.00 O ATOM 161 CB THR A 12 -2.220 5.457 -1.287 1.00 0.00 C ATOM 162 OG1 THR A 12 -2.734 5.752 -2.581 1.00 0.00 O ATOM 163 CG2 THR A 12 -1.068 6.440 -1.000 1.00 0.00 C ATOM 0 HA THR A 12 -2.696 3.319 -1.521 1.00 0.00 H new ATOM 0 HB THR A 12 -2.955 5.608 -0.496 1.00 0.00 H new ATOM 0 HG1 THR A 12 -2.437 5.067 -3.215 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.431 7.463 -1.096 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.697 6.280 0.012 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.261 6.273 -1.713 1.00 0.00 H new ATOM 171 N THR A 13 0.442 3.177 -1.837 1.00 0.00 N ATOM 172 CA THR A 13 1.519 2.708 -2.754 1.00 0.00 C ATOM 173 C THR A 13 1.546 1.148 -2.676 1.00 0.00 C ATOM 174 O THR A 13 2.311 0.562 -1.902 1.00 0.00 O ATOM 175 CB THR A 13 2.865 3.408 -2.390 1.00 0.00 C ATOM 176 OG1 THR A 13 2.717 4.826 -2.417 1.00 0.00 O ATOM 177 CG2 THR A 13 4.026 3.069 -3.342 1.00 0.00 C ATOM 0 H THR A 13 0.739 3.250 -0.864 1.00 0.00 H new ATOM 0 HA THR A 13 1.337 2.980 -3.794 1.00 0.00 H new ATOM 0 HB THR A 13 3.108 3.036 -1.395 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.570 5.248 -2.185 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.925 3.595 -3.021 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.208 1.994 -3.325 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.768 3.377 -4.355 1.00 0.00 H new ATOM 185 N ALA A 14 0.691 0.500 -3.491 1.00 0.00 N ATOM 186 CA ALA A 14 0.569 -0.977 -3.545 1.00 0.00 C ATOM 187 C ALA A 14 1.012 -1.486 -4.932 1.00 0.00 C ATOM 188 O ALA A 14 0.424 -1.229 -5.983 1.00 0.00 O ATOM 189 CB ALA A 14 -0.887 -1.366 -3.226 1.00 0.00 C ATOM 190 OXT ALA A 14 2.137 -2.265 -4.863 1.00 0.00 O ATOM 0 H ALA A 14 0.063 0.983 -4.133 1.00 0.00 H new ATOM 0 HA ALA A 14 1.219 -1.444 -2.805 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.990 -2.450 -3.262 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.149 -1.010 -2.230 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.554 -0.913 -3.960 1.00 0.00 H new TER 197 ALA A 14