USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 69 hydrogens (0 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 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 -7:sc= 1.05 USER MOD ----------------------------------------------------------------- ATOM 26 N TRP A 3 6.867 2.673 0.647 1.00 0.00 N ATOM 27 CA TRP A 3 5.795 2.944 1.659 1.00 0.00 C ATOM 28 C TRP A 3 6.200 2.943 3.166 1.00 0.00 C ATOM 29 O TRP A 3 5.497 3.556 3.976 1.00 0.00 O ATOM 30 CB TRP A 3 4.564 2.023 1.405 1.00 0.00 C ATOM 31 CG TRP A 3 3.718 2.413 0.183 1.00 0.00 C ATOM 32 CD1 TRP A 3 3.625 1.709 -1.034 1.00 0.00 C ATOM 33 CD2 TRP A 3 2.908 3.525 0.029 1.00 0.00 C ATOM 34 NE1 TRP A 3 2.774 2.358 -1.950 1.00 0.00 N ATOM 35 CE2 TRP A 3 2.344 3.485 -1.269 1.00 0.00 C ATOM 36 CE3 TRP A 3 2.627 4.606 0.900 1.00 0.00 C ATOM 37 CZ2 TRP A 3 1.491 4.526 -1.705 1.00 0.00 C ATOM 38 CZ3 TRP A 3 1.795 5.631 0.445 1.00 0.00 C ATOM 39 CH2 TRP A 3 1.230 5.588 -0.836 1.00 0.00 C ATOM 0 HA TRP A 3 5.545 3.991 1.486 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.913 0.998 1.277 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.928 2.035 2.290 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.143 0.784 -1.240 1.00 0.00 H new ATOM 0 HE1 TRP A 3 2.531 2.066 -2.896 1.00 0.00 H new ATOM 0 HE3 TRP A 3 3.047 4.637 1.894 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 1.050 4.500 -2.691 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.584 6.470 1.091 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.582 6.390 -1.157 1.00 0.00 H new ATOM 50 N GLY A 4 7.297 2.268 3.538 1.00 0.00 N ATOM 51 CA GLY A 4 7.780 2.193 4.936 1.00 0.00 C ATOM 52 C GLY A 4 7.269 0.941 5.672 1.00 0.00 C ATOM 53 O GLY A 4 8.003 -0.037 5.832 1.00 0.00 O ATOM 0 H GLY A 4 7.881 1.754 2.879 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.870 2.193 4.941 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.459 3.084 5.476 1.00 0.00 H new ATOM 68 N SER A 6 5.086 -2.440 6.042 1.00 0.00 N ATOM 69 CA SER A 6 4.635 -3.569 5.183 1.00 0.00 C ATOM 70 C SER A 6 3.174 -4.033 5.476 1.00 0.00 C ATOM 71 O SER A 6 2.659 -3.875 6.587 1.00 0.00 O ATOM 72 CB SER A 6 5.662 -4.711 5.372 1.00 0.00 C ATOM 73 OG SER A 6 5.433 -5.775 4.453 1.00 0.00 O ATOM 0 HA SER A 6 4.599 -3.244 4.143 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.671 -4.321 5.235 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.602 -5.090 6.392 1.00 0.00 H new ATOM 0 HG SER A 6 6.099 -6.480 4.596 1.00 0.00 H new ATOM 79 N GLY A 7 2.524 -4.622 4.454 1.00 0.00 N ATOM 80 CA GLY A 7 1.121 -5.101 4.563 1.00 0.00 C ATOM 81 C GLY A 7 0.141 -4.087 3.944 1.00 0.00 C ATOM 82 O GLY A 7 -0.419 -4.330 2.872 1.00 0.00 O ATOM 0 H GLY A 7 2.945 -4.781 3.538 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.021 -6.062 4.059 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.869 -5.263 5.611 1.00 0.00 H new ATOM 86 N LYS A 8 -0.057 -2.955 4.644 1.00 0.00 N ATOM 87 CA LYS A 8 -0.922 -1.847 4.194 1.00 0.00 C ATOM 88 C LYS A 8 -0.020 -0.913 3.338 1.00 0.00 C ATOM 89 O LYS A 8 0.709 -0.065 3.867 1.00 0.00 O ATOM 90 CB LYS A 8 -1.501 -1.153 5.454 1.00 0.00 C ATOM 91 CG LYS A 8 -2.483 0.006 5.161 1.00 0.00 C ATOM 92 CD LYS A 8 -2.894 0.808 6.411 1.00 0.00 C ATOM 93 CE LYS A 8 -1.802 1.764 6.937 1.00 0.00 C ATOM 94 NZ LYS A 8 -2.302 2.576 8.063 1.00 0.00 N ATOM 0 H LYS A 8 0.383 -2.781 5.548 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.770 -2.165 3.587 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.013 -1.900 6.060 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.675 -0.769 6.052 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.025 0.684 4.441 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.379 -0.400 4.691 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.788 1.388 6.179 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.163 0.110 7.204 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.934 1.188 7.258 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.470 2.419 6.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.547 3.209 8.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.115 3.143 7.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.596 1.949 8.839 1.00 0.00 H new ATOM 108 N LEU A 9 -0.088 -1.094 2.009 1.00 0.00 N ATOM 109 CA LEU A 9 0.708 -0.277 1.039 1.00 0.00 C ATOM 110 C LEU A 9 0.017 1.082 0.660 1.00 0.00 C ATOM 111 O LEU A 9 -0.214 1.417 -0.505 1.00 0.00 O ATOM 112 CB LEU A 9 1.123 -1.147 -0.186 1.00 0.00 C ATOM 113 CG LEU A 9 2.084 -2.352 0.058 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.306 -3.125 -1.256 1.00 0.00 C ATOM 115 CD2 LEU A 9 3.447 -1.952 0.660 1.00 0.00 C ATOM 0 H LEU A 9 -0.682 -1.796 1.568 1.00 0.00 H new ATOM 0 HA LEU A 9 1.628 0.034 1.534 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.212 -1.534 -0.643 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.592 -0.490 -0.918 1.00 0.00 H new ATOM 0 HG LEU A 9 1.592 -2.984 0.797 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.978 -3.964 -1.075 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.350 -3.498 -1.624 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.747 -2.460 -1.999 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.059 -2.843 0.800 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.956 -1.265 -0.016 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.291 -1.464 1.622 1.00 0.00 H new ATOM 127 N ILE A 10 -0.273 1.861 1.713 1.00 0.00 N ATOM 128 CA ILE A 10 -0.898 3.208 1.684 1.00 0.00 C ATOM 129 C ILE A 10 -0.691 3.732 3.147 1.00 0.00 C ATOM 130 O ILE A 10 -1.643 3.820 3.928 1.00 0.00 O ATOM 131 CB ILE A 10 -2.365 3.256 1.107 1.00 0.00 C ATOM 132 CG1 ILE A 10 -3.004 4.674 1.081 1.00 0.00 C ATOM 133 CG2 ILE A 10 -3.363 2.266 1.761 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.187 5.757 0.359 1.00 0.00 C ATOM 0 H ILE A 10 -0.069 1.558 2.665 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.433 3.877 0.960 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.199 2.933 0.079 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.982 4.604 0.605 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.173 4.996 2.109 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.343 2.376 1.296 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.008 1.245 1.621 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.442 2.480 2.827 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.723 6.705 0.400 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.218 5.867 0.846 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.040 5.468 -0.682 1.00 0.00 H new ATOM 146 N GLU A 11 0.568 4.074 3.507 1.00 0.00 N ATOM 147 CA GLU A 11 0.937 4.524 4.873 1.00 0.00 C ATOM 148 C GLU A 11 1.348 6.032 4.985 1.00 0.00 C ATOM 149 O GLU A 11 0.722 6.714 5.802 1.00 0.00 O ATOM 150 CB GLU A 11 1.947 3.474 5.438 1.00 0.00 C ATOM 151 CG GLU A 11 2.192 3.544 6.962 1.00 0.00 C ATOM 152 CD GLU A 11 3.363 2.681 7.463 1.00 0.00 C ATOM 153 OE1 GLU A 11 4.365 3.241 7.914 1.00 0.00 O ATOM 0 H GLU A 11 1.357 4.046 2.861 1.00 0.00 H new ATOM 0 HA GLU A 11 0.060 4.541 5.520 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.584 2.476 5.191 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.901 3.602 4.927 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.378 4.582 7.240 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.283 3.234 7.477 1.00 0.00 H new ATOM 160 N THR A 12 2.355 6.578 4.250 1.00 0.00 N ATOM 161 CA THR A 12 2.770 8.010 4.365 1.00 0.00 C ATOM 162 C THR A 12 3.498 8.403 3.036 1.00 0.00 C ATOM 163 O THR A 12 2.887 9.050 2.181 1.00 0.00 O ATOM 164 CB THR A 12 3.589 8.324 5.671 1.00 0.00 C ATOM 165 OG1 THR A 12 2.823 8.039 6.836 1.00 0.00 O ATOM 166 CG2 THR A 12 4.041 9.789 5.815 1.00 0.00 C ATOM 0 H THR A 12 2.898 6.048 3.568 1.00 0.00 H new ATOM 0 HA THR A 12 1.889 8.641 4.484 1.00 0.00 H new ATOM 0 HB THR A 12 4.470 7.689 5.577 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.904 7.816 6.577 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.598 9.908 6.745 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.679 10.057 4.973 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.167 10.440 5.830 1.00 0.00 H new