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 5 GLU CD :(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 14:sc= 0.46 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 28:sc= 0.097 USER MOD Single : A 13 THR OG1 : rot 104:sc= 0.285 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 5.625 0.366 -1.631 1.00 0.00 C HETATM 2 O ACE A 1 4.526 0.860 -1.892 1.00 0.00 O HETATM 3 CH3 ACE A 1 6.850 0.718 -2.470 1.00 0.00 C HETATM 0 H1 ACE A 1 7.608 1.175 -1.834 1.00 0.00 H new HETATM 0 H2 ACE A 1 7.254 -0.188 -2.922 1.00 0.00 H new HETATM 0 H3 ACE A 1 6.565 1.419 -3.254 1.00 0.00 H new ATOM 7 N ILE A 2 5.839 -0.485 -0.617 1.00 0.00 N ATOM 8 CA ILE A 2 4.758 -0.932 0.310 1.00 0.00 C ATOM 9 C ILE A 2 4.732 0.045 1.523 1.00 0.00 C ATOM 10 O ILE A 2 5.647 0.046 2.352 1.00 0.00 O ATOM 11 CB ILE A 2 4.863 -2.450 0.706 1.00 0.00 C ATOM 12 CG1 ILE A 2 6.160 -2.899 1.457 1.00 0.00 C ATOM 13 CG2 ILE A 2 4.579 -3.394 -0.488 1.00 0.00 C ATOM 14 CD1 ILE A 2 5.955 -3.149 2.960 1.00 0.00 C ATOM 0 H ILE A 2 6.753 -0.887 -0.407 1.00 0.00 H new ATOM 0 HA ILE A 2 3.795 -0.884 -0.199 1.00 0.00 H new ATOM 0 HB ILE A 2 4.071 -2.544 1.449 1.00 0.00 H new ATOM 0 HG12 ILE A 2 6.538 -3.811 0.995 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.926 -2.135 1.327 1.00 0.00 H new ATOM 0 HG21 ILE A 2 4.664 -4.430 -0.161 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.571 -3.214 -0.863 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.301 -3.204 -1.282 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.899 -3.457 3.410 1.00 0.00 H new ATOM 0 HD12 ILE A 2 5.607 -2.233 3.437 1.00 0.00 H new ATOM 0 HD13 ILE A 2 5.213 -3.935 3.100 1.00 0.00 H new ATOM 26 N TRP A 3 3.692 0.895 1.596 1.00 0.00 N ATOM 27 CA TRP A 3 3.537 1.898 2.686 1.00 0.00 C ATOM 28 C TRP A 3 2.067 1.816 3.174 1.00 0.00 C ATOM 29 O TRP A 3 1.145 2.249 2.475 1.00 0.00 O ATOM 30 CB TRP A 3 3.898 3.340 2.228 1.00 0.00 C ATOM 31 CG TRP A 3 5.308 3.571 1.647 1.00 0.00 C ATOM 32 CD1 TRP A 3 6.528 3.124 2.204 1.00 0.00 C ATOM 33 CD2 TRP A 3 5.658 4.216 0.471 1.00 0.00 C ATOM 34 NE1 TRP A 3 7.630 3.454 1.394 1.00 0.00 N ATOM 35 CE2 TRP A 3 7.067 4.133 0.326 1.00 0.00 C ATOM 36 CE3 TRP A 3 4.877 4.891 -0.503 1.00 0.00 C ATOM 37 CZ2 TRP A 3 7.702 4.717 -0.795 1.00 0.00 C ATOM 38 CZ3 TRP A 3 5.529 5.472 -1.592 1.00 0.00 C ATOM 39 CH2 TRP A 3 6.918 5.379 -1.740 1.00 0.00 C ATOM 0 H TRP A 3 2.936 0.913 0.911 1.00 0.00 H new ATOM 0 HA TRP A 3 4.232 1.670 3.494 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.170 3.646 1.476 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.773 4.005 3.082 1.00 0.00 H new ATOM 0 HD1 TRP A 3 6.605 2.592 3.141 1.00 0.00 H new ATOM 0 HE1 TRP A 3 8.615 3.242 1.556 1.00 0.00 H new ATOM 0 HE3 TRP A 3 3.803 4.954 -0.404 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.773 4.652 -0.917 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 4.951 6.003 -2.334 1.00 0.00 H new ATOM 0 HH2 TRP A 3 7.391 5.828 -2.601 1.00 0.00 H new ATOM 50 N GLY A 4 1.856 1.251 4.374 1.00 0.00 N ATOM 51 CA GLY A 4 0.499 1.083 4.959 1.00 0.00 C ATOM 52 C GLY A 4 -0.346 -0.044 4.309 1.00 0.00 C ATOM 53 O GLY A 4 -1.441 0.246 3.819 1.00 0.00 O ATOM 0 H GLY A 4 2.607 0.898 4.967 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.599 0.876 6.024 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.042 2.025 4.867 1.00 0.00 H new ATOM 57 N GLU A 5 0.138 -1.306 4.317 1.00 0.00 N ATOM 58 CA GLU A 5 -0.590 -2.457 3.701 1.00 0.00 C ATOM 59 C GLU A 5 -1.098 -3.425 4.808 1.00 0.00 C ATOM 60 O GLU A 5 -0.539 -4.500 5.044 1.00 0.00 O ATOM 61 CB GLU A 5 0.340 -3.075 2.619 1.00 0.00 C ATOM 62 CG GLU A 5 -0.247 -4.209 1.740 1.00 0.00 C ATOM 63 CD GLU A 5 0.586 -4.402 0.454 1.00 0.00 C ATOM 64 OE1 GLU A 5 1.776 -4.716 0.519 1.00 0.00 O ATOM 0 H GLU A 5 1.030 -1.562 4.742 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.503 -2.157 3.186 1.00 0.00 H new ATOM 0 HB2 GLU A 5 0.669 -2.273 1.959 1.00 0.00 H new ATOM 0 HB3 GLU A 5 1.228 -3.461 3.119 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.267 -5.140 2.307 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -1.278 -3.973 1.477 1.00 0.00 H new ATOM 71 N SER A 6 -2.172 -2.993 5.493 1.00 0.00 N ATOM 72 CA SER A 6 -2.836 -3.757 6.581 1.00 0.00 C ATOM 73 C SER A 6 -4.290 -3.214 6.617 1.00 0.00 C ATOM 74 O SER A 6 -4.587 -2.229 7.303 1.00 0.00 O ATOM 75 CB SER A 6 -2.106 -3.605 7.939 1.00 0.00 C ATOM 76 OG SER A 6 -0.859 -4.292 7.930 1.00 0.00 O ATOM 0 H SER A 6 -2.614 -2.092 5.309 1.00 0.00 H new ATOM 0 HA SER A 6 -2.815 -4.831 6.394 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.941 -2.549 8.151 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.734 -3.996 8.739 1.00 0.00 H new ATOM 0 HG SER A 6 -0.622 -4.527 7.009 1.00 0.00 H new ATOM 82 N GLY A 7 -5.185 -3.857 5.846 1.00 0.00 N ATOM 83 CA GLY A 7 -6.604 -3.430 5.736 1.00 0.00 C ATOM 84 C GLY A 7 -6.857 -2.792 4.357 1.00 0.00 C ATOM 85 O GLY A 7 -7.484 -3.415 3.495 1.00 0.00 O ATOM 0 H GLY A 7 -4.956 -4.678 5.286 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.262 -4.288 5.875 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.840 -2.716 6.525 1.00 0.00 H new ATOM 89 N LYS A 8 -6.363 -1.552 4.156 1.00 0.00 N ATOM 90 CA LYS A 8 -6.488 -0.827 2.863 1.00 0.00 C ATOM 91 C LYS A 8 -5.412 -1.394 1.885 1.00 0.00 C ATOM 92 O LYS A 8 -4.208 -1.305 2.155 1.00 0.00 O ATOM 93 CB LYS A 8 -6.322 0.696 3.114 1.00 0.00 C ATOM 94 CG LYS A 8 -6.629 1.583 1.886 1.00 0.00 C ATOM 95 CD LYS A 8 -6.357 3.078 2.144 1.00 0.00 C ATOM 96 CE LYS A 8 -6.641 3.949 0.907 1.00 0.00 C ATOM 97 NZ LYS A 8 -6.355 5.372 1.183 1.00 0.00 N ATOM 0 H LYS A 8 -5.869 -1.024 4.876 1.00 0.00 H new ATOM 0 HA LYS A 8 -7.470 -0.972 2.412 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -6.978 0.991 3.933 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.300 0.889 3.440 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.025 1.249 1.043 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -7.673 1.452 1.602 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -6.975 3.419 2.974 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.318 3.208 2.446 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.032 3.608 0.070 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -7.683 3.835 0.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.555 5.937 0.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.955 5.701 1.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.354 5.481 1.444 1.00 0.00 H new ATOM 111 N LEU A 9 -5.863 -1.965 0.751 1.00 0.00 N ATOM 112 CA LEU A 9 -4.954 -2.580 -0.255 1.00 0.00 C ATOM 113 C LEU A 9 -4.362 -1.517 -1.230 1.00 0.00 C ATOM 114 O LEU A 9 -4.916 -1.235 -2.298 1.00 0.00 O ATOM 115 CB LEU A 9 -5.727 -3.744 -0.962 1.00 0.00 C ATOM 116 CG LEU A 9 -4.939 -4.846 -1.743 1.00 0.00 C ATOM 117 CD1 LEU A 9 -5.918 -5.935 -2.227 1.00 0.00 C ATOM 118 CD2 LEU A 9 -4.128 -4.337 -2.953 1.00 0.00 C ATOM 0 H LEU A 9 -6.851 -2.017 0.502 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.076 -3.006 0.231 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.320 -4.249 -0.200 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.428 -3.289 -1.662 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.211 -5.236 -1.032 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.368 -6.703 -2.771 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.415 -6.385 -1.368 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.664 -5.488 -2.884 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.618 -5.175 -3.428 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.801 -3.868 -3.671 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.391 -3.608 -2.616 1.00 0.00 H new ATOM 130 N ILE A 10 -3.224 -0.933 -0.824 1.00 0.00 N ATOM 131 CA ILE A 10 -2.461 0.071 -1.623 1.00 0.00 C ATOM 132 C ILE A 10 -0.944 -0.327 -1.539 1.00 0.00 C ATOM 133 O ILE A 10 -0.088 0.438 -1.087 1.00 0.00 O ATOM 134 CB ILE A 10 -2.817 1.560 -1.252 1.00 0.00 C ATOM 135 CG1 ILE A 10 -2.915 1.961 0.254 1.00 0.00 C ATOM 136 CG2 ILE A 10 -4.116 2.012 -1.964 1.00 0.00 C ATOM 137 CD1 ILE A 10 -1.593 1.992 1.026 1.00 0.00 C ATOM 0 H ILE A 10 -2.793 -1.139 0.077 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.752 0.046 -2.673 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.928 2.082 -1.606 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.374 2.948 0.318 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.588 1.263 0.753 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.340 3.043 -1.692 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.982 1.943 -3.044 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.941 1.368 -1.659 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.782 2.283 2.059 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.136 1.003 1.005 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.919 2.713 0.564 1.00 0.00 H new HETATM 149 N SET A 11 -0.610 -1.535 -2.042 1.00 0.00 N HETATM 150 CA SET A 11 0.774 -2.102 -2.005 1.00 0.00 C HETATM 151 CB SET A 11 1.748 -1.610 -3.121 1.00 0.00 C HETATM 152 OG SET A 11 2.959 -1.601 -2.884 1.00 0.00 O HETATM 153 NT SET A 11 -0.040 -4.119 -0.696 1.00 0.00 N HETATM 154 C SET A 11 0.690 -3.659 -1.912 1.00 0.00 C HETATM 0 HA SET A 11 1.243 -1.702 -1.106 1.00 0.00 H new ATOM 160 N THR A 12 1.255 -1.215 -4.313 1.00 0.00 N ATOM 161 CA THR A 12 2.109 -0.700 -5.423 1.00 0.00 C ATOM 162 C THR A 12 2.002 0.869 -5.375 1.00 0.00 C ATOM 163 O THR A 12 1.290 1.459 -6.194 1.00 0.00 O ATOM 164 CB THR A 12 1.653 -1.352 -6.767 1.00 0.00 C ATOM 165 OG1 THR A 12 1.715 -2.774 -6.671 1.00 0.00 O ATOM 166 CG2 THR A 12 2.517 -0.963 -7.980 1.00 0.00 C ATOM 0 HA THR A 12 3.162 -0.965 -5.326 1.00 0.00 H new ATOM 0 HB THR A 12 0.640 -0.983 -6.925 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.583 -3.045 -5.738 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.134 -1.457 -8.873 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.482 0.117 -8.120 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.548 -1.273 -7.807 1.00 0.00 H new ATOM 174 N THR A 13 2.683 1.546 -4.416 1.00 0.00 N ATOM 175 CA THR A 13 2.632 3.031 -4.271 1.00 0.00 C ATOM 176 C THR A 13 4.078 3.581 -4.444 1.00 0.00 C ATOM 177 O THR A 13 4.990 3.203 -3.702 1.00 0.00 O ATOM 178 CB THR A 13 1.993 3.434 -2.902 1.00 0.00 C ATOM 179 OG1 THR A 13 0.738 2.781 -2.726 1.00 0.00 O ATOM 180 CG2 THR A 13 1.715 4.941 -2.761 1.00 0.00 C ATOM 0 H THR A 13 3.278 1.088 -3.726 1.00 0.00 H new ATOM 0 HA THR A 13 1.995 3.472 -5.038 1.00 0.00 H new ATOM 0 HB THR A 13 2.730 3.136 -2.156 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.840 2.042 -2.091 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.272 5.140 -1.785 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.650 5.494 -2.855 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.026 5.259 -3.543 1.00 0.00 H new ATOM 188 N ALA A 14 4.268 4.485 -5.422 1.00 0.00 N ATOM 189 CA ALA A 14 5.585 5.107 -5.712 1.00 0.00 C ATOM 190 C ALA A 14 5.432 6.642 -5.701 1.00 0.00 C ATOM 191 O ALA A 14 4.788 7.279 -6.536 1.00 0.00 O ATOM 192 CB ALA A 14 6.110 4.588 -7.063 1.00 0.00 C ATOM 193 OXT ALA A 14 6.093 7.222 -4.649 1.00 0.00 O ATOM 0 H ALA A 14 3.519 4.808 -6.035 1.00 0.00 H new ATOM 0 HA ALA A 14 6.314 4.837 -4.948 1.00 0.00 H new ATOM 0 HB1 ALA A 14 7.077 5.044 -7.277 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.222 3.505 -7.018 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.404 4.848 -7.852 1.00 0.00 H new TER 200 ALA A 14