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 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 8.565 9.322 1.917 1.00 0.00 C HETATM 2 O ACE A 1 9.376 8.803 1.148 1.00 0.00 O HETATM 3 CH3 ACE A 1 8.146 10.776 1.736 1.00 0.00 C HETATM 0 H1 ACE A 1 7.070 10.827 1.572 1.00 0.00 H new HETATM 0 H2 ACE A 1 8.404 11.343 2.631 1.00 0.00 H new HETATM 0 H3 ACE A 1 8.664 11.200 0.876 1.00 0.00 H new ATOM 7 N ILE A 2 7.993 8.690 2.953 1.00 0.00 N ATOM 8 CA ILE A 2 8.269 7.259 3.286 1.00 0.00 C ATOM 9 C ILE A 2 6.981 6.491 2.873 1.00 0.00 C ATOM 10 O ILE A 2 5.938 6.622 3.519 1.00 0.00 O ATOM 11 CB ILE A 2 8.705 7.053 4.784 1.00 0.00 C ATOM 12 CG1 ILE A 2 9.979 7.842 5.223 1.00 0.00 C ATOM 13 CG2 ILE A 2 8.873 5.557 5.164 1.00 0.00 C ATOM 14 CD1 ILE A 2 11.278 7.579 4.438 1.00 0.00 C ATOM 0 H ILE A 2 7.331 9.139 3.586 1.00 0.00 H new ATOM 0 HA ILE A 2 9.130 6.870 2.743 1.00 0.00 H new ATOM 0 HB ILE A 2 7.866 7.477 5.336 1.00 0.00 H new ATOM 0 HG12 ILE A 2 9.755 8.907 5.158 1.00 0.00 H new ATOM 0 HG13 ILE A 2 10.168 7.619 6.273 1.00 0.00 H new ATOM 0 HG21 ILE A 2 9.174 5.479 6.209 1.00 0.00 H new ATOM 0 HG22 ILE A 2 7.926 5.036 5.019 1.00 0.00 H new ATOM 0 HG23 ILE A 2 9.636 5.104 4.531 1.00 0.00 H new ATOM 0 HD11 ILE A 2 12.081 8.192 4.848 1.00 0.00 H new ATOM 0 HD12 ILE A 2 11.546 6.526 4.521 1.00 0.00 H new ATOM 0 HD13 ILE A 2 11.127 7.833 3.389 1.00 0.00 H new ATOM 26 N TRP A 3 7.094 5.679 1.809 1.00 0.00 N ATOM 27 CA TRP A 3 5.945 4.896 1.248 1.00 0.00 C ATOM 28 C TRP A 3 5.970 3.342 1.445 1.00 0.00 C ATOM 29 O TRP A 3 5.111 2.655 0.881 1.00 0.00 O ATOM 30 CB TRP A 3 5.818 5.271 -0.263 1.00 0.00 C ATOM 31 CG TRP A 3 5.649 6.771 -0.577 1.00 0.00 C ATOM 32 CD1 TRP A 3 4.647 7.597 -0.039 1.00 0.00 C ATOM 33 CD2 TRP A 3 6.517 7.624 -1.234 1.00 0.00 C ATOM 34 NE1 TRP A 3 4.838 8.950 -0.378 1.00 0.00 N ATOM 35 CE2 TRP A 3 6.009 8.944 -1.116 1.00 0.00 C ATOM 36 CE3 TRP A 3 7.771 7.392 -1.856 1.00 0.00 C ATOM 37 CZ2 TRP A 3 6.741 10.035 -1.638 1.00 0.00 C ATOM 38 CZ3 TRP A 3 8.474 8.485 -2.366 1.00 0.00 C ATOM 39 CH2 TRP A 3 7.965 9.786 -2.260 1.00 0.00 C ATOM 0 H TRP A 3 7.970 5.537 1.306 1.00 0.00 H new ATOM 0 HA TRP A 3 5.070 5.183 1.831 1.00 0.00 H new ATOM 0 HB2 TRP A 3 6.706 4.910 -0.782 1.00 0.00 H new ATOM 0 HB3 TRP A 3 4.965 4.735 -0.679 1.00 0.00 H new ATOM 0 HD1 TRP A 3 3.827 7.236 0.564 1.00 0.00 H new ATOM 0 HE1 TRP A 3 4.251 9.748 -0.136 1.00 0.00 H new ATOM 0 HE3 TRP A 3 8.173 6.392 -1.933 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 6.360 11.042 -1.557 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 9.426 8.325 -2.850 1.00 0.00 H new ATOM 0 HH2 TRP A 3 8.530 10.611 -2.667 1.00 0.00 H new ATOM 50 N GLY A 4 6.892 2.786 2.255 1.00 0.00 N ATOM 51 CA GLY A 4 6.995 1.329 2.497 1.00 0.00 C ATOM 52 C GLY A 4 6.475 0.901 3.880 1.00 0.00 C ATOM 53 O GLY A 4 7.266 0.733 4.811 1.00 0.00 O ATOM 0 H GLY A 4 7.588 3.333 2.762 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.434 0.800 1.727 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.037 1.025 2.399 1.00 0.00 H new HETATM 57 N SET A 5 5.150 0.707 3.984 1.00 0.00 N HETATM 58 CA SET A 5 4.473 0.288 5.246 1.00 0.00 C HETATM 59 CB SET A 5 4.200 -1.246 5.173 1.00 0.00 C HETATM 60 OG SET A 5 3.722 -1.761 4.154 1.00 0.00 O HETATM 61 NT SET A 5 3.148 2.574 5.569 1.00 0.00 N HETATM 62 C SET A 5 3.130 1.080 5.487 1.00 0.00 C HETATM 0 HA SET A 5 5.125 0.517 6.089 1.00 0.00 H new ATOM 68 N SER A 6 4.473 -1.969 6.280 1.00 0.00 N ATOM 69 CA SER A 6 4.304 -3.446 6.360 1.00 0.00 C ATOM 70 C SER A 6 2.843 -3.950 6.146 1.00 0.00 C ATOM 71 O SER A 6 1.926 -3.549 6.871 1.00 0.00 O ATOM 72 CB SER A 6 4.868 -3.911 7.723 1.00 0.00 C ATOM 73 OG SER A 6 4.912 -5.333 7.802 1.00 0.00 O ATOM 0 HA SER A 6 4.855 -3.889 5.530 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.870 -3.505 7.863 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.249 -3.518 8.529 1.00 0.00 H new ATOM 0 HG SER A 6 5.274 -5.601 8.672 1.00 0.00 H new ATOM 79 N GLY A 7 2.648 -4.830 5.145 1.00 0.00 N ATOM 80 CA GLY A 7 1.318 -5.396 4.818 1.00 0.00 C ATOM 81 C GLY A 7 0.578 -4.598 3.728 1.00 0.00 C ATOM 82 O GLY A 7 0.578 -4.988 2.557 1.00 0.00 O ATOM 0 H GLY A 7 3.399 -5.168 4.543 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.439 -6.427 4.487 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.707 -5.421 5.721 1.00 0.00 H new ATOM 86 N LYS A 8 -0.059 -3.493 4.146 1.00 0.00 N ATOM 87 CA LYS A 8 -0.819 -2.592 3.261 1.00 0.00 C ATOM 88 C LYS A 8 -0.025 -1.260 3.171 1.00 0.00 C ATOM 89 O LYS A 8 0.021 -0.470 4.121 1.00 0.00 O ATOM 90 CB LYS A 8 -2.245 -2.435 3.856 1.00 0.00 C ATOM 91 CG LYS A 8 -3.250 -1.574 3.058 1.00 0.00 C ATOM 92 CD LYS A 8 -3.629 -2.098 1.656 1.00 0.00 C ATOM 93 CE LYS A 8 -2.800 -1.490 0.507 1.00 0.00 C ATOM 94 NZ LYS A 8 -3.308 -1.928 -0.809 1.00 0.00 N ATOM 0 H LYS A 8 -0.062 -3.195 5.121 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.938 -2.973 2.247 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.673 -3.430 3.976 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.150 -2.006 4.854 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.162 -1.477 3.647 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.833 -0.573 2.949 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.509 -3.181 1.641 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.684 -1.891 1.476 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.832 -0.402 0.568 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.756 -1.785 0.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.731 -1.503 -1.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.254 -2.965 -0.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.297 -1.625 -0.918 1.00 0.00 H new ATOM 108 N LEU A 9 0.587 -1.037 1.999 1.00 0.00 N ATOM 109 CA LEU A 9 1.393 0.181 1.706 1.00 0.00 C ATOM 110 C LEU A 9 0.434 1.383 1.423 1.00 0.00 C ATOM 111 O LEU A 9 -0.039 1.567 0.296 1.00 0.00 O ATOM 112 CB LEU A 9 2.377 -0.063 0.519 1.00 0.00 C ATOM 113 CG LEU A 9 3.644 -0.932 0.775 1.00 0.00 C ATOM 114 CD1 LEU A 9 3.363 -2.443 0.907 1.00 0.00 C ATOM 115 CD2 LEU A 9 4.687 -0.718 -0.344 1.00 0.00 C ATOM 0 H LEU A 9 0.543 -1.692 1.218 1.00 0.00 H new ATOM 0 HA LEU A 9 2.005 0.421 2.576 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.813 -0.528 -0.290 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.709 0.910 0.157 1.00 0.00 H new ATOM 0 HG LEU A 9 4.028 -0.593 1.737 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.299 -2.973 1.084 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.685 -2.615 1.743 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.906 -2.810 -0.012 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.564 -1.334 -0.146 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.254 -1.000 -1.304 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.980 0.332 -0.373 1.00 0.00 H new ATOM 127 N ILE A 10 0.130 2.175 2.472 1.00 0.00 N ATOM 128 CA ILE A 10 -0.772 3.354 2.379 1.00 0.00 C ATOM 129 C ILE A 10 -0.334 4.409 3.446 1.00 0.00 C ATOM 130 O ILE A 10 -0.905 4.499 4.537 1.00 0.00 O ATOM 131 CB ILE A 10 -2.292 2.922 2.399 1.00 0.00 C ATOM 132 CG1 ILE A 10 -3.278 4.059 2.012 1.00 0.00 C ATOM 133 CG2 ILE A 10 -2.777 2.248 3.710 1.00 0.00 C ATOM 134 CD1 ILE A 10 -3.147 4.554 0.564 1.00 0.00 C ATOM 0 H ILE A 10 0.500 2.020 3.410 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.676 3.852 1.414 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.312 2.160 1.620 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.297 3.708 2.171 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.123 4.902 2.686 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.832 1.991 3.618 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.198 1.342 3.889 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.642 2.936 4.544 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.873 5.346 0.383 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.141 4.940 0.401 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.334 3.727 -0.121 1.00 0.00 H new ATOM 146 N GLU A 11 0.702 5.208 3.124 1.00 0.00 N ATOM 147 CA GLU A 11 1.233 6.263 4.031 1.00 0.00 C ATOM 148 C GLU A 11 1.840 7.418 3.158 1.00 0.00 C ATOM 149 O GLU A 11 3.065 7.568 3.106 1.00 0.00 O ATOM 150 CB GLU A 11 2.185 5.688 5.126 1.00 0.00 C ATOM 151 CG GLU A 11 3.427 4.865 4.693 1.00 0.00 C ATOM 152 CD GLU A 11 3.225 3.354 4.473 1.00 0.00 C ATOM 153 OE1 GLU A 11 3.263 2.910 3.323 1.00 0.00 O ATOM 0 H GLU A 11 1.197 5.147 2.234 1.00 0.00 H new ATOM 0 HA GLU A 11 0.423 6.695 4.618 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.540 6.526 5.725 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.586 5.057 5.783 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.811 5.293 3.767 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.201 4.996 5.450 1.00 0.00 H new ATOM 160 N THR A 12 1.013 8.256 2.477 1.00 0.00 N ATOM 161 CA THR A 12 1.524 9.376 1.618 1.00 0.00 C ATOM 162 C THR A 12 1.836 10.641 2.495 1.00 0.00 C ATOM 163 O THR A 12 1.061 11.604 2.498 1.00 0.00 O ATOM 164 CB THR A 12 0.579 9.670 0.403 1.00 0.00 C ATOM 165 OG1 THR A 12 0.262 8.463 -0.286 1.00 0.00 O ATOM 166 CG2 THR A 12 1.176 10.630 -0.653 1.00 0.00 C ATOM 0 H THR A 12 -0.004 8.184 2.501 1.00 0.00 H new ATOM 0 HA THR A 12 2.466 9.064 1.168 1.00 0.00 H new ATOM 0 HB THR A 12 -0.296 10.142 0.849 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.330 8.663 -1.041 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.456 10.778 -1.458 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.402 11.589 -0.187 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.091 10.200 -1.059 1.00 0.00 H new ATOM 174 N THR A 13 2.974 10.649 3.230 1.00 0.00 N ATOM 175 CA THR A 13 3.375 11.801 4.096 1.00 0.00 C ATOM 176 C THR A 13 3.861 13.025 3.251 1.00 0.00 C ATOM 177 O THR A 13 3.203 14.069 3.286 1.00 0.00 O ATOM 178 CB THR A 13 4.386 11.342 5.199 1.00 0.00 C ATOM 179 OG1 THR A 13 3.895 10.195 5.891 1.00 0.00 O ATOM 180 CG2 THR A 13 4.670 12.410 6.270 1.00 0.00 C ATOM 0 H THR A 13 3.636 9.873 3.245 1.00 0.00 H new ATOM 0 HA THR A 13 2.493 12.161 4.626 1.00 0.00 H new ATOM 0 HB THR A 13 5.307 11.132 4.655 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.542 9.923 6.575 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.379 12.016 6.998 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.091 13.297 5.797 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.741 12.675 6.775 1.00 0.00 H new ATOM 188 N ALA A 14 4.985 12.902 2.513 1.00 0.00 N ATOM 189 CA ALA A 14 5.528 13.999 1.673 1.00 0.00 C ATOM 190 C ALA A 14 5.808 13.457 0.254 1.00 0.00 C ATOM 191 O ALA A 14 6.932 13.230 -0.194 1.00 0.00 O ATOM 192 CB ALA A 14 6.769 14.597 2.368 1.00 0.00 C ATOM 193 OXT ALA A 14 4.651 13.255 -0.457 1.00 0.00 O ATOM 0 H ALA A 14 5.540 12.047 2.480 1.00 0.00 H new ATOM 0 HA ALA A 14 4.811 14.812 1.560 1.00 0.00 H new ATOM 0 HB1 ALA A 14 7.174 15.404 1.758 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.486 14.988 3.345 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.525 13.822 2.493 1.00 0.00 H new TER 200 ALA A 14