USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 280 hydrogens (156 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 4 DLE H2 : A 4 DLE N : A 3 ALA C :(H bumps) USER MOD NoAdj-H: A 6 DVA H2 : A 6 DVA N : A 5 ALA C :(H bumps) USER MOD NoAdj-H: A 6 DVA H : A 6 DVA N : A 5 ALA C :(H bumps) USER MOD NoAdj-H: A 8 DVA H2 : A 8 DVA N : A 7 VAL C :(H bumps) USER MOD NoAdj-H: A 8 DVA H : A 8 DVA N : A 7 VAL C :(H bumps) USER MOD NoAdj-H: A 10 DLE H2 : A 10 DLE N : A 9 TRP C :(H bumps) USER MOD NoAdj-H: A 12 DLE H2 : A 12 DLE N : A 11 TRP C :(H bumps) USER MOD NoAdj-H: A 12 DLE H : A 12 DLE N : A 11 TRP C :(H bumps) USER MOD NoAdj-H: A 14 DLE H2 : A 14 DLE N : A 13 TRP C :(H bumps) USER MOD NoAdj-H: A 16 ETA HN2 : A 16 ETA N : A 15 TRP C :(H bumps) USER MOD NoAdj-H: A 16 ETA HN1 : A 16 ETA N : A 15 TRP C :(H bumps) USER MOD NoAdj-H: B 4 DLE H2 : B 4 DLE N : B 3 ALA C :(H bumps) USER MOD NoAdj-H: B 6 DVA H2 : B 6 DVA N : B 5 ALA C :(H bumps) USER MOD NoAdj-H: B 6 DVA H : B 6 DVA N : B 5 ALA C :(H bumps) USER MOD NoAdj-H: B 8 DVA H2 : B 8 DVA N : B 7 VAL C :(H bumps) USER MOD NoAdj-H: B 8 DVA H : B 8 DVA N : B 7 VAL C :(H bumps) USER MOD NoAdj-H: B 10 DLE H2 : B 10 DLE N : B 9 TRP C :(H bumps) USER MOD NoAdj-H: B 12 DLE H2 : B 12 DLE N : B 11 TRP C :(H bumps) USER MOD NoAdj-H: B 12 DLE H : B 12 DLE N : B 11 TRP C :(H bumps) USER MOD NoAdj-H: B 14 DLE H2 : B 14 DLE N : B 13 TRP C :(H bumps) USER MOD NoAdj-H: B 16 ETA HN2 : B 16 ETA N : B 15 TRP C :(H bumps) USER MOD Single : A 16 ETA O : rot 180:sc= 0 USER MOD Single : B 16 ETA O : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C FVA A 1 14.681 2.442 -2.233 1.00 0.00 C HETATM 2 N FVA A 1 14.405 3.890 -4.210 1.00 0.00 N HETATM 3 O FVA A 1 15.601 1.930 -1.625 1.00 0.00 O HETATM 4 CA FVA A 1 14.671 2.493 -3.762 1.00 0.00 C HETATM 5 CB FVA A 1 16.031 2.036 -4.294 1.00 0.00 C HETATM 6 CG1 FVA A 1 15.940 1.818 -5.806 1.00 0.00 C HETATM 7 CG2 FVA A 1 17.081 3.108 -3.997 1.00 0.00 C HETATM 14 O1 FVA A 1 12.639 4.737 -5.186 1.00 0.00 O HETATM 16 CN FVA A 1 13.506 3.886 -5.157 1.00 0.00 C HETATM 0 HG23 FVA A 1 16.796 4.041 -4.483 1.00 0.00 H new HETATM 0 HG22 FVA A 1 17.146 3.265 -2.920 1.00 0.00 H new HETATM 0 HG21 FVA A 1 18.050 2.783 -4.376 1.00 0.00 H new HETATM 0 HG13 FVA A 1 15.192 1.055 -6.019 1.00 0.00 H new HETATM 0 HG12 FVA A 1 15.655 2.751 -6.292 1.00 0.00 H new HETATM 0 HG11 FVA A 1 16.909 1.492 -6.186 1.00 0.00 H new HETATM 0 HN FVA A 1 13.533 3.114 -5.926 1.00 0.00 H new HETATM 0 HB FVA A 1 16.316 1.103 -3.808 1.00 0.00 H new HETATM 0 HA FVA A 1 13.891 1.835 -4.144 1.00 0.00 H new HETATM 0 H FVA A 1 14.857 4.723 -3.833 1.00 0.00 H new ATOM 20 N GLY A 2 13.663 2.969 -1.607 1.00 0.00 N ATOM 21 CA GLY A 2 13.609 2.951 -0.117 1.00 0.00 C ATOM 22 C GLY A 2 13.634 1.503 0.374 1.00 0.00 C ATOM 23 O GLY A 2 14.537 0.751 0.071 1.00 0.00 O ATOM 0 H GLY A 2 12.866 3.412 -2.064 1.00 0.00 H new ATOM 0 HA2 GLY A 2 14.455 3.501 0.295 1.00 0.00 H new ATOM 0 HA3 GLY A 2 12.704 3.449 0.231 1.00 0.00 H new ATOM 27 N ALA A 3 12.650 1.100 1.133 1.00 0.00 N ATOM 28 CA ALA A 3 12.635 -0.301 1.630 1.00 0.00 C ATOM 29 C ALA A 3 11.205 -0.847 1.637 1.00 0.00 C ATOM 30 O ALA A 3 10.240 -0.110 1.736 1.00 0.00 O ATOM 31 CB ALA A 3 13.204 -0.347 3.051 1.00 0.00 C ATOM 0 H ALA A 3 11.862 1.678 1.427 1.00 0.00 H new ATOM 0 HA ALA A 3 13.246 -0.915 0.969 1.00 0.00 H new ATOM 0 HB1 ALA A 3 13.193 -1.375 3.414 1.00 0.00 H new ATOM 0 HB2 ALA A 3 14.229 0.024 3.045 1.00 0.00 H new ATOM 0 HB3 ALA A 3 12.596 0.277 3.707 1.00 0.00 H new HETATM 37 N DLE A 4 11.066 -2.143 1.554 1.00 0.00 N HETATM 38 CA DLE A 4 9.710 -2.757 1.574 1.00 0.00 C HETATM 39 CB DLE A 4 9.697 -3.893 2.592 1.00 0.00 C HETATM 40 CG DLE A 4 9.830 -3.373 4.037 1.00 0.00 C HETATM 41 CD1 DLE A 4 10.248 -1.897 4.080 1.00 0.00 C HETATM 42 CD2 DLE A 4 8.487 -3.540 4.742 1.00 0.00 C HETATM 43 C DLE A 4 9.356 -3.334 0.202 1.00 0.00 C HETATM 44 O DLE A 4 9.957 -4.281 -0.264 1.00 0.00 O HETATM 0 HD23 DLE A 4 7.724 -2.969 4.212 1.00 0.00 H new HETATM 0 HD22 DLE A 4 8.210 -4.594 4.752 1.00 0.00 H new HETATM 0 HD21 DLE A 4 8.566 -3.176 5.766 1.00 0.00 H new HETATM 0 HD13 DLE A 4 11.212 -1.777 3.585 1.00 0.00 H new HETATM 0 HD12 DLE A 4 9.500 -1.292 3.568 1.00 0.00 H new HETATM 0 HD11 DLE A 4 10.330 -1.572 5.117 1.00 0.00 H new HETATM 0 HG DLE A 4 10.607 -3.950 4.538 1.00 0.00 H new HETATM 0 HB3 DLE A 4 8.770 -4.458 2.494 1.00 0.00 H new HETATM 0 HB2 DLE A 4 10.514 -4.582 2.378 1.00 0.00 H new HETATM 0 HA DLE A 4 8.983 -1.989 1.837 1.00 0.00 H new HETATM 0 H DLE A 4 11.798 -2.503 2.166 1.00 0.00 H new ATOM 56 N ALA A 5 8.365 -2.780 -0.431 1.00 0.00 N ATOM 57 CA ALA A 5 7.931 -3.287 -1.763 1.00 0.00 C ATOM 58 C ALA A 5 6.746 -2.450 -2.235 1.00 0.00 C ATOM 59 O ALA A 5 5.650 -2.944 -2.418 1.00 0.00 O ATOM 60 CB ALA A 5 7.503 -4.751 -1.642 1.00 0.00 C ATOM 0 H ALA A 5 7.829 -1.987 -0.080 1.00 0.00 H new ATOM 0 HA ALA A 5 8.753 -3.214 -2.476 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.186 -5.119 -2.618 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.343 -5.347 -1.284 1.00 0.00 H new ATOM 0 HB3 ALA A 5 6.675 -4.831 -0.938 1.00 0.00 H new HETATM 66 N DVA A 6 6.949 -1.178 -2.409 1.00 0.00 N HETATM 67 CA DVA A 6 5.831 -0.298 -2.842 1.00 0.00 C HETATM 68 CB DVA A 6 6.133 0.264 -4.222 1.00 0.00 C HETATM 69 CG1 DVA A 6 6.786 -0.815 -5.088 1.00 0.00 C HETATM 70 CG2 DVA A 6 4.831 0.731 -4.882 1.00 0.00 C HETATM 71 C DVA A 6 5.715 0.853 -1.838 1.00 0.00 C HETATM 72 O DVA A 6 6.698 1.478 -1.507 1.00 0.00 O HETATM 0 HG23 DVA A 6 4.148 -0.113 -4.976 1.00 0.00 H new HETATM 0 HG22 DVA A 6 4.369 1.505 -4.269 1.00 0.00 H new HETATM 0 HG21 DVA A 6 5.049 1.134 -5.871 1.00 0.00 H new HETATM 0 HG13 DVA A 6 7.715 -1.144 -4.621 1.00 0.00 H new HETATM 0 HG12 DVA A 6 6.109 -1.663 -5.185 1.00 0.00 H new HETATM 0 HG11 DVA A 6 7.001 -0.408 -6.076 1.00 0.00 H new HETATM 0 HB DVA A 6 6.815 1.109 -4.124 1.00 0.00 H new HETATM 0 HA DVA A 6 4.899 -0.862 -2.883 1.00 0.00 H new ATOM 82 N VAL A 7 4.541 1.149 -1.334 1.00 0.00 N ATOM 83 CA VAL A 7 4.442 2.257 -0.350 1.00 0.00 C ATOM 84 C VAL A 7 3.193 2.108 0.527 1.00 0.00 C ATOM 85 O VAL A 7 2.336 2.965 0.552 1.00 0.00 O ATOM 86 CB VAL A 7 4.393 3.609 -1.071 1.00 0.00 C ATOM 87 CG1 VAL A 7 4.960 4.696 -0.156 1.00 0.00 C ATOM 88 CG2 VAL A 7 5.222 3.549 -2.357 1.00 0.00 C ATOM 0 H VAL A 7 3.665 0.677 -1.560 1.00 0.00 H new ATOM 0 HA VAL A 7 5.326 2.213 0.286 1.00 0.00 H new ATOM 0 HB VAL A 7 3.358 3.840 -1.322 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.925 5.657 -0.668 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.366 4.750 0.757 1.00 0.00 H new ATOM 0 HG13 VAL A 7 5.993 4.457 0.097 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.181 4.514 -2.862 1.00 0.00 H new ATOM 0 HG22 VAL A 7 6.257 3.312 -2.112 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.819 2.778 -3.014 1.00 0.00 H new HETATM 98 N DVA A 8 3.130 1.061 1.298 1.00 0.00 N HETATM 99 CA DVA A 8 1.983 0.871 2.246 1.00 0.00 C HETATM 100 CB DVA A 8 2.523 1.153 3.636 1.00 0.00 C HETATM 101 CG1 DVA A 8 2.907 2.626 3.738 1.00 0.00 C HETATM 102 CG2 DVA A 8 1.471 0.806 4.689 1.00 0.00 C HETATM 103 C DVA A 8 1.432 -0.569 2.239 1.00 0.00 C HETATM 104 O DVA A 8 2.042 -1.474 2.774 1.00 0.00 O HETATM 0 HG23 DVA A 8 0.578 1.409 4.524 1.00 0.00 H new HETATM 0 HG22 DVA A 8 1.215 -0.251 4.613 1.00 0.00 H new HETATM 0 HG21 DVA A 8 1.869 1.012 5.683 1.00 0.00 H new HETATM 0 HG13 DVA A 8 3.672 2.855 2.996 1.00 0.00 H new HETATM 0 HG12 DVA A 8 2.028 3.245 3.556 1.00 0.00 H new HETATM 0 HG11 DVA A 8 3.295 2.833 4.735 1.00 0.00 H new HETATM 0 HB DVA A 8 3.405 0.538 3.814 1.00 0.00 H new HETATM 0 HA DVA A 8 1.170 1.533 1.948 1.00 0.00 H new ATOM 114 N TRP A 9 0.261 -0.792 1.699 1.00 0.00 N ATOM 115 CA TRP A 9 -0.301 -2.174 1.731 1.00 0.00 C ATOM 116 C TRP A 9 -1.467 -2.294 0.751 1.00 0.00 C ATOM 117 O TRP A 9 -2.593 -2.005 1.090 1.00 0.00 O ATOM 118 CB TRP A 9 -0.824 -2.469 3.139 1.00 0.00 C ATOM 119 CG TRP A 9 -0.701 -3.925 3.436 1.00 0.00 C ATOM 120 CD1 TRP A 9 -1.735 -4.785 3.454 1.00 0.00 C ATOM 121 CD2 TRP A 9 0.487 -4.700 3.767 1.00 0.00 C ATOM 122 NE1 TRP A 9 -1.265 -6.047 3.767 1.00 0.00 N ATOM 123 CE2 TRP A 9 0.101 -6.047 3.971 1.00 0.00 C ATOM 124 CE3 TRP A 9 1.846 -4.372 3.908 1.00 0.00 C ATOM 125 CZ2 TRP A 9 1.031 -7.032 4.301 1.00 0.00 C ATOM 126 CZ3 TRP A 9 2.786 -5.362 4.241 1.00 0.00 C ATOM 127 CH2 TRP A 9 2.378 -6.690 4.438 1.00 0.00 C ATOM 0 H TRP A 9 -0.322 -0.089 1.244 1.00 0.00 H new ATOM 0 HA TRP A 9 0.483 -2.879 1.454 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -0.262 -1.891 3.873 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -1.866 -2.160 3.221 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -2.766 -4.531 3.256 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.855 -6.876 3.838 1.00 0.00 H new ATOM 0 HE3 TRP A 9 2.170 -3.353 3.760 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 0.712 -8.053 4.450 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 3.828 -5.099 4.346 1.00 0.00 H new ATOM 0 HH2 TRP A 9 3.105 -7.447 4.695 1.00 0.00 H new HETATM 138 N DLE A 10 -1.224 -2.720 -0.453 1.00 0.00 N HETATM 139 CA DLE A 10 -2.355 -2.850 -1.416 1.00 0.00 C HETATM 140 CB DLE A 10 -2.205 -4.110 -2.295 1.00 0.00 C HETATM 141 CG DLE A 10 -0.770 -4.277 -2.815 1.00 0.00 C HETATM 142 CD1 DLE A 10 -0.575 -5.714 -3.302 1.00 0.00 C HETATM 143 CD2 DLE A 10 -0.532 -3.320 -3.981 1.00 0.00 C HETATM 144 C DLE A 10 -2.435 -1.594 -2.282 1.00 0.00 C HETATM 145 O DLE A 10 -1.490 -1.212 -2.943 1.00 0.00 O HETATM 0 HD23 DLE A 10 -1.236 -3.542 -4.783 1.00 0.00 H new HETATM 0 HD22 DLE A 10 -0.678 -2.293 -3.645 1.00 0.00 H new HETATM 0 HD21 DLE A 10 0.487 -3.440 -4.348 1.00 0.00 H new HETATM 0 HD13 DLE A 10 -0.747 -6.404 -2.476 1.00 0.00 H new HETATM 0 HD12 DLE A 10 -1.281 -5.925 -4.105 1.00 0.00 H new HETATM 0 HD11 DLE A 10 0.443 -5.838 -3.672 1.00 0.00 H new HETATM 0 HG DLE A 10 -0.066 -4.057 -2.012 1.00 0.00 H new HETATM 0 HB3 DLE A 10 -2.487 -4.991 -1.718 1.00 0.00 H new HETATM 0 HB2 DLE A 10 -2.892 -4.048 -3.139 1.00 0.00 H new HETATM 0 HA DLE A 10 -3.281 -2.957 -0.851 1.00 0.00 H new HETATM 0 H DLE A 10 -0.482 -3.420 -0.440 1.00 0.00 H new ATOM 157 N TRP A 11 -3.559 -0.935 -2.263 1.00 0.00 N ATOM 158 CA TRP A 11 -3.710 0.307 -3.063 1.00 0.00 C ATOM 159 C TRP A 11 -5.071 0.932 -2.766 1.00 0.00 C ATOM 160 O TRP A 11 -6.099 0.472 -3.223 1.00 0.00 O ATOM 161 CB TRP A 11 -3.603 -0.015 -4.550 1.00 0.00 C ATOM 162 CG TRP A 11 -3.231 1.230 -5.285 1.00 0.00 C ATOM 163 CD1 TRP A 11 -4.085 2.220 -5.602 1.00 0.00 C ATOM 164 CD2 TRP A 11 -1.931 1.637 -5.783 1.00 0.00 C ATOM 165 NE1 TRP A 11 -3.397 3.209 -6.277 1.00 0.00 N ATOM 166 CE2 TRP A 11 -2.062 2.895 -6.415 1.00 0.00 C ATOM 167 CE3 TRP A 11 -0.668 1.039 -5.752 1.00 0.00 C ATOM 168 CZ2 TRP A 11 -0.972 3.538 -6.996 1.00 0.00 C ATOM 169 CZ3 TRP A 11 0.438 1.681 -6.335 1.00 0.00 C ATOM 170 CH2 TRP A 11 0.285 2.929 -6.958 1.00 0.00 C ATOM 0 H TRP A 11 -4.382 -1.206 -1.725 1.00 0.00 H new ATOM 0 HA TRP A 11 -2.919 1.008 -2.797 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -2.854 -0.789 -4.716 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.551 -0.404 -4.921 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -5.139 2.238 -5.367 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -3.824 4.066 -6.630 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.541 0.077 -5.277 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.097 4.499 -7.472 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 1.410 1.212 -6.303 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.137 3.418 -7.407 1.00 0.00 H new HETATM 181 N DLE A 12 -5.076 1.976 -1.994 1.00 0.00 N HETATM 182 CA DLE A 12 -6.355 2.653 -1.638 1.00 0.00 C HETATM 183 CB DLE A 12 -6.282 4.154 -1.964 1.00 0.00 C HETATM 184 CG DLE A 12 -5.199 4.442 -3.014 1.00 0.00 C HETATM 185 CD1 DLE A 12 -5.788 4.287 -4.416 1.00 0.00 C HETATM 186 CD2 DLE A 12 -4.698 5.877 -2.837 1.00 0.00 C HETATM 187 C DLE A 12 -6.605 2.488 -0.137 1.00 0.00 C HETATM 188 O DLE A 12 -5.945 1.716 0.531 1.00 0.00 O HETATM 0 HD23 DLE A 12 -5.528 6.571 -2.968 1.00 0.00 H new HETATM 0 HD22 DLE A 12 -4.280 5.996 -1.837 1.00 0.00 H new HETATM 0 HD21 DLE A 12 -3.929 6.088 -3.580 1.00 0.00 H new HETATM 0 HD13 DLE A 12 -6.156 3.269 -4.546 1.00 0.00 H new HETATM 0 HD12 DLE A 12 -6.612 4.989 -4.544 1.00 0.00 H new HETATM 0 HD11 DLE A 12 -5.017 4.492 -5.159 1.00 0.00 H new HETATM 0 HG DLE A 12 -4.374 3.741 -2.887 1.00 0.00 H new HETATM 0 HB3 DLE A 12 -7.249 4.496 -2.332 1.00 0.00 H new HETATM 0 HB2 DLE A 12 -6.070 4.716 -1.055 1.00 0.00 H new HETATM 0 HA DLE A 12 -7.163 2.202 -2.215 1.00 0.00 H new ATOM 200 N TRP A 13 -7.545 3.216 0.400 1.00 0.00 N ATOM 201 CA TRP A 13 -7.829 3.112 1.860 1.00 0.00 C ATOM 202 C TRP A 13 -9.116 2.317 2.086 1.00 0.00 C ATOM 203 O TRP A 13 -10.118 2.540 1.436 1.00 0.00 O ATOM 204 CB TRP A 13 -7.993 4.517 2.443 1.00 0.00 C ATOM 205 CG TRP A 13 -8.349 4.422 3.893 1.00 0.00 C ATOM 206 CD1 TRP A 13 -9.570 4.682 4.411 1.00 0.00 C ATOM 207 CD2 TRP A 13 -7.498 4.048 5.016 1.00 0.00 C ATOM 208 NE1 TRP A 13 -9.525 4.493 5.780 1.00 0.00 N ATOM 209 CE2 TRP A 13 -8.270 4.102 6.202 1.00 0.00 C ATOM 210 CE3 TRP A 13 -6.147 3.671 5.120 1.00 0.00 C ATOM 211 CZ2 TRP A 13 -7.719 3.793 7.447 1.00 0.00 C ATOM 212 CZ3 TRP A 13 -5.591 3.360 6.372 1.00 0.00 C ATOM 213 CH2 TRP A 13 -6.375 3.422 7.532 1.00 0.00 C ATOM 0 H TRP A 13 -8.129 3.879 -0.109 1.00 0.00 H new ATOM 0 HA TRP A 13 -7.001 2.601 2.352 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -7.069 5.082 2.322 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -8.770 5.057 1.902 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -10.439 4.988 3.847 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -10.322 4.626 6.402 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -5.534 3.620 4.232 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -8.328 3.840 8.338 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -4.553 3.071 6.441 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -5.940 3.183 8.491 1.00 0.00 H new HETATM 224 N DLE A 14 -9.097 1.395 3.009 1.00 0.00 N HETATM 225 CA DLE A 14 -10.320 0.589 3.288 1.00 0.00 C HETATM 226 CB DLE A 14 -10.016 -0.420 4.396 1.00 0.00 C HETATM 227 CG DLE A 14 -9.641 0.326 5.678 1.00 0.00 C HETATM 228 CD1 DLE A 14 -10.914 0.750 6.412 1.00 0.00 C HETATM 229 CD2 DLE A 14 -8.817 -0.596 6.580 1.00 0.00 C HETATM 230 C DLE A 14 -10.751 -0.154 2.021 1.00 0.00 C HETATM 231 O DLE A 14 -10.049 -0.171 1.030 1.00 0.00 O HETATM 0 HD23 DLE A 14 -9.404 -1.479 6.832 1.00 0.00 H new HETATM 0 HD22 DLE A 14 -7.910 -0.900 6.058 1.00 0.00 H new HETATM 0 HD21 DLE A 14 -8.549 -0.066 7.494 1.00 0.00 H new HETATM 0 HD13 DLE A 14 -11.503 1.405 5.770 1.00 0.00 H new HETATM 0 HD12 DLE A 14 -11.500 -0.134 6.664 1.00 0.00 H new HETATM 0 HD11 DLE A 14 -10.647 1.282 7.325 1.00 0.00 H new HETATM 0 HG DLE A 14 -9.055 1.210 5.426 1.00 0.00 H new HETATM 0 HB3 DLE A 14 -10.885 -1.054 4.573 1.00 0.00 H new HETATM 0 HB2 DLE A 14 -9.200 -1.075 4.092 1.00 0.00 H new HETATM 0 HA DLE A 14 -11.126 1.250 3.605 1.00 0.00 H new HETATM 0 H DLE A 14 -8.240 1.220 3.534 1.00 0.00 H new ATOM 243 N TRP A 15 -11.906 -0.762 2.046 1.00 0.00 N ATOM 244 CA TRP A 15 -12.390 -1.496 0.843 1.00 0.00 C ATOM 245 C TRP A 15 -13.849 -1.917 1.054 1.00 0.00 C ATOM 246 O TRP A 15 -14.542 -1.382 1.898 1.00 0.00 O ATOM 247 CB TRP A 15 -11.506 -2.732 0.598 1.00 0.00 C ATOM 248 CG TRP A 15 -11.964 -3.882 1.442 1.00 0.00 C ATOM 249 CD1 TRP A 15 -12.742 -4.900 1.007 1.00 0.00 C ATOM 250 CD2 TRP A 15 -11.684 -4.154 2.847 1.00 0.00 C ATOM 251 NE1 TRP A 15 -12.963 -5.775 2.055 1.00 0.00 N ATOM 252 CE2 TRP A 15 -12.331 -5.359 3.210 1.00 0.00 C ATOM 253 CE3 TRP A 15 -10.942 -3.478 3.830 1.00 0.00 C ATOM 254 CZ2 TRP A 15 -12.245 -5.874 4.503 1.00 0.00 C ATOM 255 CZ3 TRP A 15 -10.852 -3.995 5.133 1.00 0.00 C ATOM 256 CH2 TRP A 15 -11.503 -5.191 5.469 1.00 0.00 C ATOM 0 H TRP A 15 -12.535 -0.782 2.848 1.00 0.00 H new ATOM 0 HA TRP A 15 -12.332 -0.846 -0.030 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -11.543 -3.009 -0.455 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -10.467 -2.495 0.829 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -13.128 -5.011 0.004 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -13.524 -6.624 1.983 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -10.438 -2.556 3.582 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -12.749 -6.795 4.756 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -10.278 -3.468 5.881 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -11.431 -5.583 6.473 1.00 0.00 H new HETATM 267 CA ETA A 16 -15.730 -3.323 0.458 1.00 0.00 C HETATM 268 N ETA A 16 -14.319 -2.870 0.297 1.00 0.00 N HETATM 269 CB ETA A 16 -16.609 -2.645 -0.593 1.00 0.00 C HETATM 270 O ETA A 16 -16.190 -3.053 -1.888 1.00 0.00 O HETATM 0 HO ETA A 16 -16.752 -2.622 -2.565 1.00 0.00 H new HETATM 0 HB2 ETA A 16 -17.654 -2.910 -0.436 1.00 0.00 H new HETATM 0 HB1 ETA A 16 -16.538 -1.561 -0.500 1.00 0.00 H new HETATM 0 HA2 ETA A 16 -15.789 -4.406 0.352 1.00 0.00 H new HETATM 0 HA1 ETA A 16 -16.089 -3.080 1.458 1.00 0.00 H new TER 277 ETA A 16 HETATM 278 C FVA B 1 14.369 -4.592 2.349 1.00 0.00 C HETATM 279 N FVA B 1 13.575 -5.699 4.411 1.00 0.00 N HETATM 280 O FVA B 1 15.354 -4.376 1.672 1.00 0.00 O HETATM 281 CA FVA B 1 14.447 -4.612 3.878 1.00 0.00 C HETATM 282 CB FVA B 1 15.899 -4.847 4.313 1.00 0.00 C HETATM 283 CG1 FVA B 1 16.181 -4.056 5.591 1.00 0.00 C HETATM 284 CG2 FVA B 1 16.132 -6.338 4.579 1.00 0.00 C HETATM 291 O1 FVA B 1 12.070 -5.285 5.944 1.00 0.00 O HETATM 293 CN FVA B 1 13.239 -5.419 5.642 1.00 0.00 C HETATM 0 HG23 FVA B 1 15.462 -6.676 5.370 1.00 0.00 H new HETATM 0 HG22 FVA B 1 15.934 -6.905 3.669 1.00 0.00 H new HETATM 0 HG21 FVA B 1 17.166 -6.495 4.887 1.00 0.00 H new HETATM 0 HG13 FVA B 1 16.025 -2.994 5.403 1.00 0.00 H new HETATM 0 HG12 FVA B 1 15.507 -4.388 6.380 1.00 0.00 H new HETATM 0 HG11 FVA B 1 17.213 -4.222 5.901 1.00 0.00 H new HETATM 0 HN FVA B 1 14.012 -5.305 6.402 1.00 0.00 H new HETATM 0 HB FVA B 1 16.567 -4.516 3.518 1.00 0.00 H new HETATM 0 HA FVA B 1 14.104 -3.655 4.272 1.00 0.00 H new HETATM 0 H FVA B 1 13.286 -6.530 3.895 1.00 0.00 H new ATOM 297 N GLY B 2 13.204 -4.806 1.799 1.00 0.00 N ATOM 298 CA GLY B 2 13.070 -4.790 0.313 1.00 0.00 C ATOM 299 C GLY B 2 13.323 -3.370 -0.196 1.00 0.00 C ATOM 300 O GLY B 2 14.321 -2.757 0.124 1.00 0.00 O ATOM 0 H GLY B 2 12.342 -4.991 2.312 1.00 0.00 H new ATOM 0 HA2 GLY B 2 13.781 -5.483 -0.136 1.00 0.00 H new ATOM 0 HA3 GLY B 2 12.074 -5.122 0.021 1.00 0.00 H new ATOM 304 N ALA B 3 12.427 -2.837 -0.983 1.00 0.00 N ATOM 305 CA ALA B 3 12.628 -1.456 -1.499 1.00 0.00 C ATOM 306 C ALA B 3 11.286 -0.719 -1.562 1.00 0.00 C ATOM 307 O ALA B 3 10.234 -1.319 -1.693 1.00 0.00 O ATOM 308 CB ALA B 3 13.245 -1.513 -2.898 1.00 0.00 C ATOM 0 H ALA B 3 11.569 -3.297 -1.289 1.00 0.00 H new ATOM 0 HA ALA B 3 13.299 -0.921 -0.827 1.00 0.00 H new ATOM 0 HB1 ALA B 3 13.391 -0.500 -3.273 1.00 0.00 H new ATOM 0 HB2 ALA B 3 14.206 -2.024 -2.851 1.00 0.00 H new ATOM 0 HB3 ALA B 3 12.578 -2.055 -3.568 1.00 0.00 H new HETATM 314 N DLE B 4 11.320 0.584 -1.487 1.00 0.00 N HETATM 315 CA DLE B 4 10.058 1.371 -1.560 1.00 0.00 C HETATM 316 CB DLE B 4 10.227 2.489 -2.584 1.00 0.00 C HETATM 317 CG DLE B 4 10.361 1.942 -4.021 1.00 0.00 C HETATM 318 CD1 DLE B 4 10.607 0.427 -4.037 1.00 0.00 C HETATM 319 CD2 DLE B 4 9.077 2.252 -4.785 1.00 0.00 C HETATM 320 C DLE B 4 9.739 1.997 -0.199 1.00 0.00 C HETATM 321 O DLE B 4 10.455 2.845 0.294 1.00 0.00 O HETATM 0 HD23 DLE B 4 8.233 1.777 -4.286 1.00 0.00 H new HETATM 0 HD22 DLE B 4 8.922 3.331 -4.813 1.00 0.00 H new HETATM 0 HD21 DLE B 4 9.158 1.871 -5.803 1.00 0.00 H new HETATM 0 HD13 DLE B 4 11.528 0.202 -3.500 1.00 0.00 H new HETATM 0 HD12 DLE B 4 9.772 -0.082 -3.555 1.00 0.00 H new HETATM 0 HD11 DLE B 4 10.695 0.084 -5.068 1.00 0.00 H new HETATM 0 HG DLE B 4 11.220 2.422 -4.490 1.00 0.00 H new HETATM 0 HB3 DLE B 4 9.371 3.162 -2.531 1.00 0.00 H new HETATM 0 HB2 DLE B 4 11.111 3.077 -2.336 1.00 0.00 H new HETATM 0 HA DLE B 4 9.244 0.706 -1.849 1.00 0.00 H new HETATM 0 H DLE B 4 12.114 0.838 -2.074 1.00 0.00 H new ATOM 333 N ALA B 5 8.653 1.596 0.396 1.00 0.00 N ATOM 334 CA ALA B 5 8.253 2.162 1.716 1.00 0.00 C ATOM 335 C ALA B 5 6.934 1.513 2.139 1.00 0.00 C ATOM 336 O ALA B 5 5.919 2.166 2.278 1.00 0.00 O ATOM 337 CB ALA B 5 8.065 3.676 1.591 1.00 0.00 C ATOM 0 H ALA B 5 8.017 0.892 0.021 1.00 0.00 H new ATOM 0 HA ALA B 5 9.025 1.963 2.459 1.00 0.00 H new ATOM 0 HB1 ALA B 5 7.773 4.087 2.557 1.00 0.00 H new ATOM 0 HB2 ALA B 5 9.001 4.134 1.270 1.00 0.00 H new ATOM 0 HB3 ALA B 5 7.287 3.887 0.857 1.00 0.00 H new HETATM 343 N DVA B 6 6.942 0.227 2.321 1.00 0.00 N HETATM 344 CA DVA B 6 5.691 -0.482 2.707 1.00 0.00 C HETATM 345 CB DVA B 6 5.861 -1.083 4.093 1.00 0.00 C HETATM 346 CG1 DVA B 6 6.717 -0.154 4.955 1.00 0.00 C HETATM 347 CG2 DVA B 6 4.488 -1.268 4.745 1.00 0.00 C HETATM 348 C DVA B 6 5.447 -1.599 1.688 1.00 0.00 C HETATM 349 O DVA B 6 6.349 -2.341 1.366 1.00 0.00 O HETATM 0 HG23 DVA B 6 3.992 -0.301 4.828 1.00 0.00 H new HETATM 0 HG22 DVA B 6 3.882 -1.936 4.133 1.00 0.00 H new HETATM 0 HG21 DVA B 6 4.612 -1.699 5.738 1.00 0.00 H new HETATM 0 HG13 DVA B 6 7.696 -0.028 4.493 1.00 0.00 H new HETATM 0 HG12 DVA B 6 6.229 0.817 5.039 1.00 0.00 H new HETATM 0 HG11 DVA B 6 6.837 -0.587 5.948 1.00 0.00 H new HETATM 0 HB DVA B 6 6.354 -2.051 4.008 1.00 0.00 H new HETATM 0 HA DVA B 6 4.847 0.208 2.721 1.00 0.00 H new ATOM 359 N VAL B 7 4.258 -1.733 1.159 1.00 0.00 N ATOM 360 CA VAL B 7 4.031 -2.802 0.154 1.00 0.00 C ATOM 361 C VAL B 7 2.845 -2.456 -0.756 1.00 0.00 C ATOM 362 O VAL B 7 1.844 -3.141 -0.785 1.00 0.00 O ATOM 363 CB VAL B 7 3.767 -4.140 0.848 1.00 0.00 C ATOM 364 CG1 VAL B 7 4.087 -5.284 -0.117 1.00 0.00 C ATOM 365 CG2 VAL B 7 4.653 -4.262 2.088 1.00 0.00 C ATOM 0 H VAL B 7 3.447 -1.155 1.379 1.00 0.00 H new ATOM 0 HA VAL B 7 4.931 -2.883 -0.456 1.00 0.00 H new ATOM 0 HB VAL B 7 2.720 -4.191 1.145 1.00 0.00 H new ATOM 0 HG11 VAL B 7 3.900 -6.238 0.375 1.00 0.00 H new ATOM 0 HG12 VAL B 7 3.455 -5.202 -1.001 1.00 0.00 H new ATOM 0 HG13 VAL B 7 5.134 -5.228 -0.413 1.00 0.00 H new ATOM 0 HG21 VAL B 7 4.462 -5.216 2.579 1.00 0.00 H new ATOM 0 HG22 VAL B 7 5.701 -4.209 1.793 1.00 0.00 H new ATOM 0 HG23 VAL B 7 4.429 -3.448 2.777 1.00 0.00 H new HETATM 375 N DVA B 8 2.995 -1.432 -1.543 1.00 0.00 N HETATM 376 CA DVA B 8 1.930 -1.050 -2.525 1.00 0.00 C HETATM 377 CB DVA B 8 2.480 -1.391 -3.903 1.00 0.00 C HETATM 378 CG1 DVA B 8 2.617 -2.906 -4.026 1.00 0.00 C HETATM 379 CG2 DVA B 8 1.552 -0.861 -4.997 1.00 0.00 C HETATM 380 C DVA B 8 1.610 0.459 -2.489 1.00 0.00 C HETATM 381 O DVA B 8 2.361 1.270 -2.994 1.00 0.00 O HETATM 0 HG23 DVA B 8 0.566 -1.313 -4.888 1.00 0.00 H new HETATM 0 HG22 DVA B 8 1.467 0.222 -4.909 1.00 0.00 H new HETATM 0 HG21 DVA B 8 1.961 -1.114 -5.975 1.00 0.00 H new HETATM 0 HG13 DVA B 8 3.298 -3.273 -3.259 1.00 0.00 H new HETATM 0 HG12 DVA B 8 1.640 -3.371 -3.896 1.00 0.00 H new HETATM 0 HG11 DVA B 8 3.011 -3.157 -5.011 1.00 0.00 H new HETATM 0 HB DVA B 8 3.456 -0.922 -4.024 1.00 0.00 H new HETATM 0 HA DVA B 8 1.009 -1.581 -2.284 1.00 0.00 H new ATOM 391 N TRP B 9 0.482 0.848 -1.949 1.00 0.00 N ATOM 392 CA TRP B 9 0.137 2.303 -1.943 1.00 0.00 C ATOM 393 C TRP B 9 -1.004 2.577 -0.963 1.00 0.00 C ATOM 394 O TRP B 9 -2.158 2.506 -1.323 1.00 0.00 O ATOM 395 CB TRP B 9 -0.328 2.716 -3.342 1.00 0.00 C ATOM 396 CG TRP B 9 -0.348 4.204 -3.455 1.00 0.00 C ATOM 397 CD1 TRP B 9 -1.465 4.942 -3.608 1.00 0.00 C ATOM 398 CD2 TRP B 9 0.767 5.144 -3.439 1.00 0.00 C ATOM 399 NE1 TRP B 9 -1.116 6.277 -3.682 1.00 0.00 N ATOM 400 CE2 TRP B 9 0.250 6.454 -3.583 1.00 0.00 C ATOM 401 CE3 TRP B 9 2.160 4.992 -3.312 1.00 0.00 C ATOM 402 CZ2 TRP B 9 1.084 7.573 -3.602 1.00 0.00 C ATOM 403 CZ3 TRP B 9 3.002 6.116 -3.331 1.00 0.00 C ATOM 404 CH2 TRP B 9 2.464 7.403 -3.475 1.00 0.00 C ATOM 0 H TRP B 9 -0.206 0.231 -1.518 1.00 0.00 H new ATOM 0 HA TRP B 9 1.020 2.868 -1.645 1.00 0.00 H new ATOM 0 HB2 TRP B 9 0.338 2.295 -4.095 1.00 0.00 H new ATOM 0 HB3 TRP B 9 -1.323 2.315 -3.537 1.00 0.00 H new ATOM 0 HD1 TRP B 9 -2.471 4.553 -3.664 1.00 0.00 H new ATOM 0 HE1 TRP B 9 -1.785 7.038 -3.796 1.00 0.00 H new ATOM 0 HE3 TRP B 9 2.584 4.005 -3.199 1.00 0.00 H new ATOM 0 HZ2 TRP B 9 0.665 8.562 -3.714 1.00 0.00 H new ATOM 0 HZ3 TRP B 9 4.070 5.988 -3.234 1.00 0.00 H new ATOM 0 HH2 TRP B 9 3.117 8.263 -3.488 1.00 0.00 H new HETATM 415 N DLE B 10 -0.707 2.895 0.265 1.00 0.00 N HETATM 416 CA DLE B 10 -1.809 3.174 1.230 1.00 0.00 C HETATM 417 CB DLE B 10 -1.505 4.425 2.081 1.00 0.00 C HETATM 418 CG DLE B 10 -0.056 4.423 2.588 1.00 0.00 C HETATM 419 CD1 DLE B 10 0.317 5.834 3.045 1.00 0.00 C HETATM 420 CD2 DLE B 10 0.074 3.465 3.772 1.00 0.00 C HETATM 421 C DLE B 10 -2.024 1.959 2.130 1.00 0.00 C HETATM 422 O DLE B 10 -1.111 1.457 2.755 1.00 0.00 O HETATM 0 HD23 DLE B 10 -0.589 3.787 4.575 1.00 0.00 H new HETATM 0 HD22 DLE B 10 -0.200 2.458 3.457 1.00 0.00 H new HETATM 0 HD21 DLE B 10 1.104 3.466 4.129 1.00 0.00 H new HETATM 0 HD13 DLE B 10 0.223 6.525 2.207 1.00 0.00 H new HETATM 0 HD12 DLE B 10 -0.351 6.145 3.848 1.00 0.00 H new HETATM 0 HD11 DLE B 10 1.345 5.839 3.406 1.00 0.00 H new HETATM 0 HG DLE B 10 0.608 4.102 1.785 1.00 0.00 H new HETATM 0 HB3 DLE B 10 -1.682 5.322 1.487 1.00 0.00 H new HETATM 0 HB2 DLE B 10 -2.188 4.464 2.929 1.00 0.00 H new HETATM 0 HA DLE B 10 -2.720 3.371 0.665 1.00 0.00 H new HETATM 0 H DLE B 10 0.111 3.504 0.235 1.00 0.00 H new ATOM 434 N TRP B 11 -3.232 1.475 2.185 1.00 0.00 N ATOM 435 CA TRP B 11 -3.529 0.291 3.025 1.00 0.00 C ATOM 436 C TRP B 11 -5.006 -0.068 2.866 1.00 0.00 C ATOM 437 O TRP B 11 -5.886 0.614 3.354 1.00 0.00 O ATOM 438 CB TRP B 11 -3.223 0.606 4.486 1.00 0.00 C ATOM 439 CG TRP B 11 -3.402 -0.633 5.295 1.00 0.00 C ATOM 440 CD1 TRP B 11 -4.588 -1.210 5.561 1.00 0.00 C ATOM 441 CD2 TRP B 11 -2.391 -1.460 5.932 1.00 0.00 C ATOM 442 NE1 TRP B 11 -4.377 -2.335 6.337 1.00 0.00 N ATOM 443 CE2 TRP B 11 -3.035 -2.532 6.592 1.00 0.00 C ATOM 444 CE3 TRP B 11 -0.993 -1.380 6.005 1.00 0.00 C ATOM 445 CZ2 TRP B 11 -2.314 -3.492 7.300 1.00 0.00 C ATOM 446 CZ3 TRP B 11 -0.261 -2.344 6.715 1.00 0.00 C ATOM 447 CH2 TRP B 11 -0.920 -3.399 7.363 1.00 0.00 C ATOM 0 H TRP B 11 -4.031 1.855 1.678 1.00 0.00 H new ATOM 0 HA TRP B 11 -2.911 -0.551 2.712 1.00 0.00 H new ATOM 0 HB2 TRP B 11 -2.203 0.977 4.586 1.00 0.00 H new ATOM 0 HB3 TRP B 11 -3.885 1.392 4.849 1.00 0.00 H new ATOM 0 HD1 TRP B 11 -5.549 -0.852 5.223 1.00 0.00 H new ATOM 0 HE1 TRP B 11 -5.121 -2.944 6.679 1.00 0.00 H new ATOM 0 HE3 TRP B 11 -0.476 -0.571 5.511 1.00 0.00 H new ATOM 0 HZ2 TRP B 11 -2.828 -4.302 7.796 1.00 0.00 H new ATOM 0 HZ3 TRP B 11 0.816 -2.273 6.763 1.00 0.00 H new ATOM 0 HH2 TRP B 11 -0.352 -4.138 7.909 1.00 0.00 H new HETATM 458 N DLE B 12 -5.276 -1.131 2.168 1.00 0.00 N HETATM 459 CA DLE B 12 -6.687 -1.554 1.940 1.00 0.00 C HETATM 460 CB DLE B 12 -6.881 -2.991 2.434 1.00 0.00 C HETATM 461 CG DLE B 12 -6.205 -3.165 3.794 1.00 0.00 C HETATM 462 CD1 DLE B 12 -7.145 -2.681 4.899 1.00 0.00 C HETATM 463 CD2 DLE B 12 -5.884 -4.646 4.014 1.00 0.00 C HETATM 464 C DLE B 12 -6.987 -1.496 0.439 1.00 0.00 C HETATM 465 O DLE B 12 -6.250 -0.908 -0.328 1.00 0.00 O HETATM 0 HD23 DLE B 12 -6.807 -5.226 3.989 1.00 0.00 H new HETATM 0 HD22 DLE B 12 -5.215 -4.994 3.227 1.00 0.00 H new HETATM 0 HD21 DLE B 12 -5.402 -4.774 4.983 1.00 0.00 H new HETATM 0 HD13 DLE B 12 -7.378 -1.628 4.743 1.00 0.00 H new HETATM 0 HD12 DLE B 12 -8.066 -3.264 4.875 1.00 0.00 H new HETATM 0 HD11 DLE B 12 -6.662 -2.806 5.868 1.00 0.00 H new HETATM 0 HG DLE B 12 -5.285 -2.582 3.819 1.00 0.00 H new HETATM 0 HB3 DLE B 12 -7.944 -3.218 2.514 1.00 0.00 H new HETATM 0 HB2 DLE B 12 -6.459 -3.693 1.715 1.00 0.00 H new HETATM 0 HA DLE B 12 -7.359 -0.890 2.483 1.00 0.00 H new ATOM 477 N TRP B 13 -8.057 -2.110 0.013 1.00 0.00 N ATOM 478 CA TRP B 13 -8.397 -2.096 -1.439 1.00 0.00 C ATOM 479 C TRP B 13 -9.475 -1.042 -1.706 1.00 0.00 C ATOM 480 O TRP B 13 -10.520 -1.040 -1.088 1.00 0.00 O ATOM 481 CB TRP B 13 -8.916 -3.475 -1.852 1.00 0.00 C ATOM 482 CG TRP B 13 -9.178 -3.495 -3.325 1.00 0.00 C ATOM 483 CD1 TRP B 13 -10.365 -3.207 -3.906 1.00 0.00 C ATOM 484 CD2 TRP B 13 -8.258 -3.816 -4.408 1.00 0.00 C ATOM 485 NE1 TRP B 13 -10.232 -3.331 -5.278 1.00 0.00 N ATOM 486 CE2 TRP B 13 -8.951 -3.703 -5.636 1.00 0.00 C ATOM 487 CE3 TRP B 13 -6.902 -4.190 -4.444 1.00 0.00 C ATOM 488 CZ2 TRP B 13 -8.322 -3.953 -6.857 1.00 0.00 C ATOM 489 CZ3 TRP B 13 -6.267 -4.442 -5.671 1.00 0.00 C ATOM 490 CH2 TRP B 13 -6.975 -4.324 -6.875 1.00 0.00 C ATOM 0 H TRP B 13 -8.710 -2.621 0.607 1.00 0.00 H new ATOM 0 HA TRP B 13 -7.506 -1.853 -2.018 1.00 0.00 H new ATOM 0 HB2 TRP B 13 -8.186 -4.242 -1.592 1.00 0.00 H new ATOM 0 HB3 TRP B 13 -9.831 -3.708 -1.307 1.00 0.00 H new ATOM 0 HD1 TRP B 13 -11.268 -2.926 -3.385 1.00 0.00 H new ATOM 0 HE1 TRP B 13 -10.988 -3.168 -5.943 1.00 0.00 H new ATOM 0 HE3 TRP B 13 -6.346 -4.284 -3.523 1.00 0.00 H new ATOM 0 HZ2 TRP B 13 -8.873 -3.860 -7.781 1.00 0.00 H new ATOM 0 HZ3 TRP B 13 -5.226 -4.729 -5.687 1.00 0.00 H new ATOM 0 HH2 TRP B 13 -6.480 -4.519 -7.815 1.00 0.00 H new HETATM 501 N DLE B 14 -9.229 -0.149 -2.626 1.00 0.00 N HETATM 502 CA DLE B 14 -10.240 0.901 -2.937 1.00 0.00 C HETATM 503 CB DLE B 14 -9.714 1.800 -4.058 1.00 0.00 C HETATM 504 CG DLE B 14 -9.336 0.942 -5.265 1.00 0.00 C HETATM 505 CD1 DLE B 14 -10.539 0.825 -6.204 1.00 0.00 C HETATM 506 CD2 DLE B 14 -8.171 1.595 -6.010 1.00 0.00 C HETATM 507 C DLE B 14 -10.506 1.746 -1.688 1.00 0.00 C HETATM 508 O DLE B 14 -9.781 1.680 -0.715 1.00 0.00 O HETATM 0 HD23 DLE B 14 -8.467 2.588 -6.349 1.00 0.00 H new HETATM 0 HD22 DLE B 14 -7.314 1.680 -5.342 1.00 0.00 H new HETATM 0 HD21 DLE B 14 -7.901 0.983 -6.871 1.00 0.00 H new HETATM 0 HD13 DLE B 14 -11.370 0.360 -5.674 1.00 0.00 H new HETATM 0 HD12 DLE B 14 -10.834 1.818 -6.542 1.00 0.00 H new HETATM 0 HD11 DLE B 14 -10.270 0.213 -7.065 1.00 0.00 H new HETATM 0 HG DLE B 14 -9.040 -0.051 -4.926 1.00 0.00 H new HETATM 0 HB3 DLE B 14 -10.473 2.529 -4.340 1.00 0.00 H new HETATM 0 HB2 DLE B 14 -8.846 2.361 -3.711 1.00 0.00 H new HETATM 0 HA DLE B 14 -11.168 0.426 -3.256 1.00 0.00 H new HETATM 0 H DLE B 14 -8.349 -0.178 -3.141 1.00 0.00 H new ATOM 520 N TRP B 15 -11.544 2.538 -1.708 1.00 0.00 N ATOM 521 CA TRP B 15 -11.858 3.381 -0.521 1.00 0.00 C ATOM 522 C TRP B 15 -13.211 4.074 -0.732 1.00 0.00 C ATOM 523 O TRP B 15 -13.765 4.057 -1.813 1.00 0.00 O ATOM 524 CB TRP B 15 -10.734 4.418 -0.318 1.00 0.00 C ATOM 525 CG TRP B 15 -11.074 5.720 -0.982 1.00 0.00 C ATOM 526 CD1 TRP B 15 -11.686 6.762 -0.374 1.00 0.00 C ATOM 527 CD2 TRP B 15 -10.832 6.134 -2.358 1.00 0.00 C ATOM 528 NE1 TRP B 15 -11.835 7.789 -1.288 1.00 0.00 N ATOM 529 CE2 TRP B 15 -11.325 7.451 -2.524 1.00 0.00 C ATOM 530 CE3 TRP B 15 -10.241 5.503 -3.467 1.00 0.00 C ATOM 531 CZ2 TRP B 15 -11.234 8.117 -3.748 1.00 0.00 C ATOM 532 CZ3 TRP B 15 -10.148 6.171 -4.700 1.00 0.00 C ATOM 533 CH2 TRP B 15 -10.643 7.475 -4.839 1.00 0.00 C ATOM 0 H TRP B 15 -12.187 2.637 -2.494 1.00 0.00 H new ATOM 0 HA TRP B 15 -11.922 2.760 0.373 1.00 0.00 H new ATOM 0 HB2 TRP B 15 -10.573 4.581 0.748 1.00 0.00 H new ATOM 0 HB3 TRP B 15 -9.800 4.031 -0.726 1.00 0.00 H new ATOM 0 HD1 TRP B 15 -12.006 6.788 0.657 1.00 0.00 H new ATOM 0 HE1 TRP B 15 -12.269 8.687 -1.074 1.00 0.00 H new ATOM 0 HE3 TRP B 15 -9.856 4.499 -3.371 1.00 0.00 H new ATOM 0 HZ2 TRP B 15 -11.618 9.121 -3.851 1.00 0.00 H new ATOM 0 HZ3 TRP B 15 -9.692 5.677 -5.545 1.00 0.00 H new ATOM 0 HH2 TRP B 15 -10.568 7.983 -5.789 1.00 0.00 H new HETATM 544 CA ETA B 16 -15.057 5.372 0.145 1.00 0.00 C HETATM 545 N ETA B 16 -13.745 4.682 0.292 1.00 0.00 N HETATM 546 CB ETA B 16 -15.831 5.285 1.460 1.00 0.00 C HETATM 547 O ETA B 16 -15.344 6.276 2.357 1.00 0.00 O HETATM 0 HO ETA B 16 -15.839 6.225 3.201 1.00 0.00 H new HETATM 0 HN1 ETA B 16 -13.494 4.247 1.180 1.00 0.00 H new HETATM 0 HB2 ETA B 16 -16.896 5.433 1.279 1.00 0.00 H new HETATM 0 HB1 ETA B 16 -15.717 4.293 1.898 1.00 0.00 H new HETATM 0 HA2 ETA B 16 -14.902 6.415 -0.129 1.00 0.00 H new HETATM 0 HA1 ETA B 16 -15.633 4.913 -0.659 1.00 0.00 H new TER 554 ETA B 16