USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=3 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+ 158:sc= 0.189 (180deg=0.0731) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N TRP A 3 1.624 4.405 9.470 1.00 0.00 N ATOM 27 CA TRP A 3 1.796 3.638 10.738 1.00 0.00 C ATOM 28 C TRP A 3 2.025 2.153 10.330 1.00 0.00 C ATOM 29 O TRP A 3 1.128 1.306 10.369 1.00 0.00 O ATOM 30 CB TRP A 3 0.717 3.859 11.841 1.00 0.00 C ATOM 31 CG TRP A 3 -0.749 3.560 11.503 1.00 0.00 C ATOM 32 CD1 TRP A 3 -1.588 4.433 10.798 1.00 0.00 C ATOM 33 CD2 TRP A 3 -1.536 2.468 11.827 1.00 0.00 C ATOM 34 NE1 TRP A 3 -2.887 3.914 10.643 1.00 0.00 N ATOM 35 CE2 TRP A 3 -2.834 2.694 11.297 1.00 0.00 C ATOM 36 CE3 TRP A 3 -1.247 1.271 12.531 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -3.847 1.721 11.464 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -2.263 0.327 12.682 1.00 0.00 C ATOM 39 CH2 TRP A 3 -3.542 0.547 12.156 1.00 0.00 C ATOM 0 HA TRP A 3 2.664 4.029 11.269 1.00 0.00 H new ATOM 0 HB2 TRP A 3 0.991 3.246 12.700 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.778 4.899 12.160 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -1.274 5.394 10.417 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.681 4.337 10.162 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.263 1.095 12.941 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -4.837 1.883 11.064 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -2.059 -0.590 13.214 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -4.306 -0.205 12.288 1.00 0.00 H new ATOM 50 N GLY A 4 3.264 1.881 9.902 1.00 0.00 N ATOM 51 CA GLY A 4 3.699 0.544 9.445 1.00 0.00 C ATOM 52 C GLY A 4 3.519 0.383 7.924 1.00 0.00 C ATOM 53 O GLY A 4 2.415 0.068 7.470 1.00 0.00 O ATOM 0 H GLY A 4 4.002 2.584 9.861 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.746 0.391 9.707 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.125 -0.224 9.964 1.00 0.00 H new ATOM 68 N SER A 6 4.326 -1.930 5.372 1.00 0.00 N ATOM 69 CA SER A 6 4.637 -3.350 5.044 1.00 0.00 C ATOM 70 C SER A 6 3.290 -4.104 5.226 1.00 0.00 C ATOM 71 O SER A 6 2.771 -4.175 6.349 1.00 0.00 O ATOM 72 CB SER A 6 5.751 -3.955 5.937 1.00 0.00 C ATOM 73 OG SER A 6 6.027 -5.302 5.567 1.00 0.00 O ATOM 0 HA SER A 6 5.033 -3.436 4.032 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.658 -3.357 5.848 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.445 -3.917 6.982 1.00 0.00 H new ATOM 0 HG SER A 6 6.734 -5.661 6.143 1.00 0.00 H new ATOM 79 N GLY A 7 2.721 -4.676 4.145 1.00 0.00 N ATOM 80 CA GLY A 7 1.401 -5.367 4.220 1.00 0.00 C ATOM 81 C GLY A 7 0.263 -4.363 3.922 1.00 0.00 C ATOM 82 O GLY A 7 -0.385 -4.441 2.875 1.00 0.00 O ATOM 0 H GLY A 7 3.143 -4.678 3.216 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.370 -6.188 3.504 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.264 -5.802 5.210 1.00 0.00 H new ATOM 86 N LYS A 8 0.041 -3.424 4.865 1.00 0.00 N ATOM 87 CA LYS A 8 -0.944 -2.317 4.731 1.00 0.00 C ATOM 88 C LYS A 8 -0.124 -1.205 4.003 1.00 0.00 C ATOM 89 O LYS A 8 0.573 -0.398 4.628 1.00 0.00 O ATOM 90 CB LYS A 8 -1.447 -1.971 6.162 1.00 0.00 C ATOM 91 CG LYS A 8 -2.568 -0.911 6.298 1.00 0.00 C ATOM 92 CD LYS A 8 -2.181 0.577 6.115 1.00 0.00 C ATOM 93 CE LYS A 8 -1.071 1.148 7.027 1.00 0.00 C ATOM 94 NZ LYS A 8 -1.435 1.158 8.458 1.00 0.00 N ATOM 0 H LYS A 8 0.543 -3.408 5.753 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.851 -2.517 4.160 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.800 -2.893 6.625 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.591 -1.630 6.744 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.343 -1.148 5.569 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.015 -1.022 7.286 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.870 0.718 5.080 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.079 1.178 6.263 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.164 0.559 6.895 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.839 2.165 6.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.571 1.187 9.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.016 1.996 8.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.975 0.298 8.685 1.00 0.00 H new ATOM 108 N LEU A 9 -0.198 -1.218 2.659 1.00 0.00 N ATOM 109 CA LEU A 9 0.585 -0.296 1.800 1.00 0.00 C ATOM 110 C LEU A 9 -0.193 0.947 1.283 1.00 0.00 C ATOM 111 O LEU A 9 -0.969 0.893 0.324 1.00 0.00 O ATOM 112 CB LEU A 9 1.222 -1.097 0.624 1.00 0.00 C ATOM 113 CG LEU A 9 2.314 -2.151 0.983 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.660 -3.010 -0.247 1.00 0.00 C ATOM 115 CD2 LEU A 9 3.603 -1.521 1.554 1.00 0.00 C ATOM 0 H LEU A 9 -0.795 -1.860 2.137 1.00 0.00 H new ATOM 0 HA LEU A 9 1.362 0.125 2.437 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.420 -1.610 0.092 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.660 -0.382 -0.073 1.00 0.00 H new ATOM 0 HG LEU A 9 1.887 -2.776 1.767 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.424 -3.740 0.022 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.766 -3.530 -0.591 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.036 -2.369 -1.044 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.322 -2.308 1.783 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.032 -0.840 0.819 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.366 -0.970 2.464 1.00 0.00 H new ATOM 127 N ILE A 10 0.059 2.068 1.966 1.00 0.00 N ATOM 128 CA ILE A 10 -0.465 3.418 1.624 1.00 0.00 C ATOM 129 C ILE A 10 0.779 4.301 1.977 1.00 0.00 C ATOM 130 O ILE A 10 0.836 4.948 3.027 1.00 0.00 O ATOM 131 CB ILE A 10 -1.850 3.739 2.293 1.00 0.00 C ATOM 132 CG1 ILE A 10 -2.490 5.061 1.785 1.00 0.00 C ATOM 133 CG2 ILE A 10 -1.862 3.737 3.841 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.893 5.051 0.304 1.00 0.00 C ATOM 0 H ILE A 10 0.649 2.074 2.798 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.776 3.581 0.592 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.456 2.893 1.969 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.373 5.276 2.386 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.786 5.877 1.950 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.865 3.970 4.197 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.567 2.753 4.206 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.162 4.486 4.211 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.330 6.014 0.039 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.012 4.871 -0.312 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.624 4.261 0.131 1.00 0.00 H new ATOM 146 N GLU A 11 1.789 4.305 1.076 1.00 0.00 N ATOM 147 CA GLU A 11 3.088 4.988 1.309 1.00 0.00 C ATOM 148 C GLU A 11 3.170 6.399 0.640 1.00 0.00 C ATOM 149 O GLU A 11 3.966 6.600 -0.282 1.00 0.00 O ATOM 150 CB GLU A 11 4.238 4.008 0.884 1.00 0.00 C ATOM 151 CG GLU A 11 4.238 2.531 1.390 1.00 0.00 C ATOM 152 CD GLU A 11 4.174 2.323 2.923 1.00 0.00 C ATOM 153 OE1 GLU A 11 3.121 2.590 3.511 1.00 0.00 O ATOM 0 H GLU A 11 1.730 3.838 0.171 1.00 0.00 H new ATOM 0 HA GLU A 11 3.198 5.213 2.370 1.00 0.00 H new ATOM 0 HB2 GLU A 11 4.250 3.976 -0.205 1.00 0.00 H new ATOM 0 HB3 GLU A 11 5.179 4.458 1.200 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.388 2.017 0.941 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.139 2.043 1.017 1.00 0.00 H new ATOM 160 N THR A 12 2.363 7.388 1.102 1.00 0.00 N ATOM 161 CA THR A 12 2.392 8.780 0.540 1.00 0.00 C ATOM 162 C THR A 12 3.638 9.535 1.111 1.00 0.00 C ATOM 163 O THR A 12 4.588 9.768 0.359 1.00 0.00 O ATOM 164 CB THR A 12 1.029 9.532 0.694 1.00 0.00 C ATOM 165 OG1 THR A 12 -0.029 8.739 0.159 1.00 0.00 O ATOM 166 CG2 THR A 12 0.969 10.895 -0.031 1.00 0.00 C ATOM 0 H THR A 12 1.687 7.258 1.855 1.00 0.00 H new ATOM 0 HA THR A 12 2.514 8.733 -0.542 1.00 0.00 H new ATOM 0 HB THR A 12 0.926 9.707 1.765 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.879 9.216 0.261 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.010 11.348 0.127 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.742 11.553 0.366 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.132 10.747 -1.099 1.00 0.00 H new