USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, 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 Single : A 6 SER OG : rot 17:sc= 0.634 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 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 8.360 6.771 0.113 1.00 0.00 C HETATM 2 O ACE A 1 7.205 6.381 -0.075 1.00 0.00 O HETATM 3 CH3 ACE A 1 8.934 7.916 -0.714 1.00 0.00 C HETATM 0 H1 ACE A 1 9.220 8.734 -0.053 1.00 0.00 H new HETATM 0 H2 ACE A 1 9.811 7.567 -1.260 1.00 0.00 H new HETATM 0 H3 ACE A 1 8.182 8.267 -1.421 1.00 0.00 H new ATOM 7 N ILE A 2 9.193 6.246 1.024 1.00 0.00 N ATOM 8 CA ILE A 2 8.797 5.126 1.934 1.00 0.00 C ATOM 9 C ILE A 2 8.562 5.782 3.329 1.00 0.00 C ATOM 10 O ILE A 2 9.485 5.923 4.139 1.00 0.00 O ATOM 11 CB ILE A 2 9.816 3.926 1.908 1.00 0.00 C ATOM 12 CG1 ILE A 2 10.024 3.268 0.507 1.00 0.00 C ATOM 13 CG2 ILE A 2 9.485 2.818 2.943 1.00 0.00 C ATOM 14 CD1 ILE A 2 8.778 2.697 -0.197 1.00 0.00 C ATOM 0 H ILE A 2 10.150 6.570 1.161 1.00 0.00 H new ATOM 0 HA ILE A 2 7.880 4.635 1.609 1.00 0.00 H new ATOM 0 HB ILE A 2 10.754 4.407 2.184 1.00 0.00 H new ATOM 0 HG12 ILE A 2 10.473 4.012 -0.152 1.00 0.00 H new ATOM 0 HG13 ILE A 2 10.749 2.461 0.617 1.00 0.00 H new ATOM 0 HG21 ILE A 2 10.226 2.021 2.872 1.00 0.00 H new ATOM 0 HG22 ILE A 2 9.502 3.241 3.947 1.00 0.00 H new ATOM 0 HG23 ILE A 2 8.495 2.412 2.737 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.066 2.271 -1.158 1.00 0.00 H new ATOM 0 HD12 ILE A 2 8.333 1.920 0.425 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.052 3.495 -0.356 1.00 0.00 H new ATOM 26 N TRP A 3 7.303 6.176 3.578 1.00 0.00 N ATOM 27 CA TRP A 3 6.881 6.842 4.850 1.00 0.00 C ATOM 28 C TRP A 3 6.288 5.940 5.984 1.00 0.00 C ATOM 29 O TRP A 3 5.975 6.452 7.064 1.00 0.00 O ATOM 30 CB TRP A 3 5.864 7.957 4.483 1.00 0.00 C ATOM 31 CG TRP A 3 6.381 9.094 3.591 1.00 0.00 C ATOM 32 CD1 TRP A 3 6.004 9.341 2.257 1.00 0.00 C ATOM 33 CD2 TRP A 3 7.300 10.073 3.906 1.00 0.00 C ATOM 34 NE1 TRP A 3 6.660 10.471 1.730 1.00 0.00 N ATOM 35 CE2 TRP A 3 7.458 10.910 2.774 1.00 0.00 C ATOM 36 CE3 TRP A 3 8.048 10.305 5.084 1.00 0.00 C ATOM 37 CZ2 TRP A 3 8.359 12.002 2.822 1.00 0.00 C ATOM 38 CZ3 TRP A 3 8.928 11.388 5.112 1.00 0.00 C ATOM 39 CH2 TRP A 3 9.079 12.226 3.998 1.00 0.00 C ATOM 0 H TRP A 3 6.540 6.048 2.913 1.00 0.00 H new ATOM 0 HA TRP A 3 7.804 7.214 5.294 1.00 0.00 H new ATOM 0 HB2 TRP A 3 5.014 7.492 3.983 1.00 0.00 H new ATOM 0 HB3 TRP A 3 5.489 8.394 5.409 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.298 8.738 1.705 1.00 0.00 H new ATOM 0 HE1 TRP A 3 6.569 10.873 0.797 1.00 0.00 H new ATOM 0 HE3 TRP A 3 7.941 9.659 5.942 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.487 12.649 1.966 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 9.502 11.584 6.006 1.00 0.00 H new ATOM 0 HH2 TRP A 3 9.764 13.059 4.050 1.00 0.00 H new ATOM 50 N GLY A 4 6.141 4.629 5.756 1.00 0.00 N ATOM 51 CA GLY A 4 5.591 3.670 6.733 1.00 0.00 C ATOM 52 C GLY A 4 4.629 2.702 6.028 1.00 0.00 C ATOM 53 O GLY A 4 3.420 2.944 6.015 1.00 0.00 O ATOM 0 H GLY A 4 6.405 4.193 4.872 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.401 3.113 7.205 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.067 4.204 7.526 1.00 0.00 H new HETATM 57 N SET A 5 5.175 1.615 5.456 1.00 0.00 N HETATM 58 CA SET A 5 4.374 0.595 4.727 1.00 0.00 C HETATM 59 CB SET A 5 4.817 -0.829 5.184 1.00 0.00 C HETATM 60 OG SET A 5 6.010 -1.156 5.179 1.00 0.00 O HETATM 61 NT SET A 5 4.156 1.888 2.389 1.00 0.00 N HETATM 62 C SET A 5 4.590 0.691 3.172 1.00 0.00 C HETATM 0 HA SET A 5 3.323 0.777 4.952 1.00 0.00 H new HETATM 0 H SET A 5 5.881 1.322 6.131 1.00 0.00 H new ATOM 68 N SER A 6 3.842 -1.678 5.563 1.00 0.00 N ATOM 69 CA SER A 6 4.094 -3.079 6.014 1.00 0.00 C ATOM 70 C SER A 6 2.757 -3.850 5.838 1.00 0.00 C ATOM 71 O SER A 6 1.816 -3.646 6.616 1.00 0.00 O ATOM 72 CB SER A 6 4.593 -3.152 7.480 1.00 0.00 C ATOM 73 OG SER A 6 5.925 -2.664 7.598 1.00 0.00 O ATOM 0 HA SER A 6 4.890 -3.523 5.417 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.932 -2.569 8.121 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.549 -4.183 7.831 1.00 0.00 H new ATOM 0 HG SER A 6 6.155 -2.144 6.800 1.00 0.00 H new ATOM 79 N GLY A 7 2.662 -4.725 4.813 1.00 0.00 N ATOM 80 CA GLY A 7 1.416 -5.491 4.530 1.00 0.00 C ATOM 81 C GLY A 7 0.439 -4.675 3.656 1.00 0.00 C ATOM 82 O GLY A 7 0.307 -4.919 2.455 1.00 0.00 O ATOM 0 H GLY A 7 3.427 -4.922 4.167 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.667 -6.423 4.024 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.930 -5.758 5.469 1.00 0.00 H new ATOM 86 N LYS A 8 -0.243 -3.710 4.298 1.00 0.00 N ATOM 87 CA LYS A 8 -1.183 -2.776 3.644 1.00 0.00 C ATOM 88 C LYS A 8 -0.324 -1.520 3.322 1.00 0.00 C ATOM 89 O LYS A 8 0.003 -0.718 4.205 1.00 0.00 O ATOM 90 CB LYS A 8 -2.342 -2.502 4.635 1.00 0.00 C ATOM 91 CG LYS A 8 -3.473 -1.601 4.088 1.00 0.00 C ATOM 92 CD LYS A 8 -4.502 -1.177 5.160 1.00 0.00 C ATOM 93 CE LYS A 8 -5.336 -2.303 5.808 1.00 0.00 C ATOM 94 NZ LYS A 8 -6.324 -2.892 4.877 1.00 0.00 N ATOM 0 H LYS A 8 -0.157 -3.553 5.302 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.644 -3.145 2.728 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.773 -3.456 4.938 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.931 -2.038 5.532 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.032 -0.707 3.646 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.992 -2.129 3.288 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.970 -0.650 5.952 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.189 -0.463 4.707 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.667 -3.086 6.164 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.856 -1.908 6.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.855 -3.642 5.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.982 -2.153 4.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.830 -3.295 4.056 1.00 0.00 H new ATOM 108 N LEU A 9 0.048 -1.390 2.041 1.00 0.00 N ATOM 109 CA LEU A 9 0.897 -0.273 1.542 1.00 0.00 C ATOM 110 C LEU A 9 0.158 1.102 1.586 1.00 0.00 C ATOM 111 O LEU A 9 -0.694 1.403 0.746 1.00 0.00 O ATOM 112 CB LEU A 9 1.445 -0.583 0.113 1.00 0.00 C ATOM 113 CG LEU A 9 2.684 -1.520 0.002 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.396 -2.998 0.329 1.00 0.00 C ATOM 115 CD2 LEU A 9 3.318 -1.424 -1.402 1.00 0.00 C ATOM 0 H LEU A 9 -0.225 -2.050 1.313 1.00 0.00 H new ATOM 0 HA LEU A 9 1.747 -0.189 2.219 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.636 -1.026 -0.468 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.697 0.365 -0.363 1.00 0.00 H new ATOM 0 HG LEU A 9 3.378 -1.161 0.762 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.313 -3.579 0.227 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.027 -3.079 1.351 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.644 -3.383 -0.360 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.182 -2.087 -1.457 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.585 -1.719 -2.153 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.635 -0.398 -1.589 1.00 0.00 H new ATOM 127 N ILE A 10 0.514 1.916 2.597 1.00 0.00 N ATOM 128 CA ILE A 10 -0.057 3.269 2.820 1.00 0.00 C ATOM 129 C ILE A 10 1.136 4.178 3.253 1.00 0.00 C ATOM 130 O ILE A 10 1.375 4.392 4.445 1.00 0.00 O ATOM 131 CB ILE A 10 -1.308 3.207 3.779 1.00 0.00 C ATOM 132 CG1 ILE A 10 -2.074 4.554 3.901 1.00 0.00 C ATOM 133 CG2 ILE A 10 -1.043 2.646 5.202 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.793 5.002 2.620 1.00 0.00 C ATOM 0 H ILE A 10 1.213 1.656 3.293 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.490 3.717 1.925 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.936 2.481 3.263 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.808 4.468 4.702 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.370 5.331 4.197 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.971 2.650 5.773 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.667 1.626 5.127 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.304 3.268 5.707 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.299 5.950 2.800 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.065 5.126 1.818 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.526 4.248 2.332 1.00 0.00 H new ATOM 146 N GLU A 11 1.888 4.719 2.270 1.00 0.00 N ATOM 147 CA GLU A 11 3.067 5.586 2.542 1.00 0.00 C ATOM 148 C GLU A 11 2.611 7.087 2.661 1.00 0.00 C ATOM 149 O GLU A 11 2.836 7.874 1.735 1.00 0.00 O ATOM 150 CB GLU A 11 4.164 5.379 1.451 1.00 0.00 C ATOM 151 CG GLU A 11 4.647 3.955 1.062 1.00 0.00 C ATOM 152 CD GLU A 11 4.970 2.956 2.202 1.00 0.00 C ATOM 153 OE1 GLU A 11 5.978 3.152 2.884 1.00 0.00 O ATOM 0 H GLU A 11 1.703 4.573 1.278 1.00 0.00 H new ATOM 0 HA GLU A 11 3.515 5.304 3.495 1.00 0.00 H new ATOM 0 HB2 GLU A 11 3.801 5.853 0.539 1.00 0.00 H new ATOM 0 HB3 GLU A 11 5.043 5.938 1.772 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.881 3.504 0.431 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.542 4.062 0.449 1.00 0.00 H new ATOM 160 N THR A 12 1.978 7.498 3.788 1.00 0.00 N ATOM 161 CA THR A 12 1.503 8.910 3.975 1.00 0.00 C ATOM 162 C THR A 12 2.638 9.805 4.568 1.00 0.00 C ATOM 163 O THR A 12 3.300 10.510 3.799 1.00 0.00 O ATOM 164 CB THR A 12 0.121 8.988 4.711 1.00 0.00 C ATOM 165 OG1 THR A 12 -0.824 8.127 4.081 1.00 0.00 O ATOM 166 CG2 THR A 12 -0.510 10.398 4.732 1.00 0.00 C ATOM 0 H THR A 12 1.782 6.885 4.579 1.00 0.00 H new ATOM 0 HA THR A 12 1.285 9.339 2.997 1.00 0.00 H new ATOM 0 HB THR A 12 0.338 8.692 5.737 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.682 8.184 4.551 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.463 10.362 5.260 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.161 11.089 5.241 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.674 10.738 3.710 1.00 0.00 H new ATOM 174 N THR A 13 2.865 9.790 5.898 1.00 0.00 N ATOM 175 CA THR A 13 3.912 10.620 6.563 1.00 0.00 C ATOM 176 C THR A 13 4.458 9.833 7.796 1.00 0.00 C ATOM 177 O THR A 13 3.690 9.285 8.597 1.00 0.00 O ATOM 178 CB THR A 13 3.334 12.016 6.967 1.00 0.00 C ATOM 179 OG1 THR A 13 2.774 12.680 5.837 1.00 0.00 O ATOM 180 CG2 THR A 13 4.374 12.981 7.559 1.00 0.00 C ATOM 0 H THR A 13 2.334 9.208 6.546 1.00 0.00 H new ATOM 0 HA THR A 13 4.736 10.811 5.875 1.00 0.00 H new ATOM 0 HB THR A 13 2.588 11.786 7.728 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.417 13.550 6.113 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.892 13.925 7.812 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.807 12.542 8.458 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.162 13.161 6.827 1.00 0.00 H new ATOM 188 N ALA A 14 5.795 9.821 7.963 1.00 0.00 N ATOM 189 CA ALA A 14 6.465 9.128 9.093 1.00 0.00 C ATOM 190 C ALA A 14 6.435 9.963 10.395 1.00 0.00 C ATOM 191 O ALA A 14 5.913 9.565 11.436 1.00 0.00 O ATOM 192 CB ALA A 14 7.906 8.765 8.690 1.00 0.00 C ATOM 193 OXT ALA A 14 7.048 11.186 10.270 1.00 0.00 O ATOM 0 H ALA A 14 6.441 10.286 7.326 1.00 0.00 H new ATOM 0 HA ALA A 14 5.913 8.213 9.308 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.398 8.256 9.519 1.00 0.00 H new ATOM 0 HB2 ALA A 14 7.886 8.107 7.821 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.455 9.674 8.444 1.00 0.00 H new TER 200 ALA A 14