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: 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 10 DLE H : 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 140:sc= -1.01 USER MOD ----------------------------------------------------------------- HETATM 1 C FVA A 1 14.576 2.338 -1.711 1.00 0.00 C HETATM 2 N FVA A 1 14.440 3.689 -3.770 1.00 0.00 N HETATM 3 O FVA A 1 15.364 1.751 -0.997 1.00 0.00 O HETATM 4 CA FVA A 1 14.727 2.329 -3.234 1.00 0.00 C HETATM 5 CB FVA A 1 16.157 1.929 -3.602 1.00 0.00 C HETATM 6 CG1 FVA A 1 17.144 2.901 -2.952 1.00 0.00 C HETATM 7 CG2 FVA A 1 16.434 0.511 -3.097 1.00 0.00 C HETATM 14 O1 FVA A 1 13.042 3.038 -5.322 1.00 0.00 O HETATM 16 CN FVA A 1 14.078 3.597 -5.021 1.00 0.00 C HETATM 0 HG23 FVA A 1 16.315 0.481 -2.014 1.00 0.00 H new HETATM 0 HG22 FVA A 1 15.732 -0.183 -3.559 1.00 0.00 H new HETATM 0 HG21 FVA A 1 17.453 0.224 -3.358 1.00 0.00 H new HETATM 0 HG13 FVA A 1 16.947 3.912 -3.309 1.00 0.00 H new HETATM 0 HG12 FVA A 1 17.026 2.869 -1.869 1.00 0.00 H new HETATM 0 HG11 FVA A 1 18.163 2.615 -3.215 1.00 0.00 H new HETATM 0 HN FVA A 1 14.709 4.024 -5.800 1.00 0.00 H new HETATM 0 HB FVA A 1 16.275 1.961 -4.685 1.00 0.00 H new HETATM 0 HA FVA A 1 14.026 1.613 -3.664 1.00 0.00 H new HETATM 0 H FVA A 1 14.515 4.558 -3.241 1.00 0.00 H new ATOM 20 N GLY A 2 13.568 2.998 -1.207 1.00 0.00 N ATOM 21 CA GLY A 2 13.371 3.037 0.270 1.00 0.00 C ATOM 22 C GLY A 2 13.461 1.617 0.831 1.00 0.00 C ATOM 23 O GLY A 2 14.533 1.130 1.130 1.00 0.00 O ATOM 0 H GLY A 2 12.875 3.510 -1.752 1.00 0.00 H new ATOM 0 HA2 GLY A 2 14.127 3.671 0.732 1.00 0.00 H new ATOM 0 HA3 GLY A 2 12.401 3.473 0.507 1.00 0.00 H new ATOM 27 N ALA A 3 12.351 0.941 0.975 1.00 0.00 N ATOM 28 CA ALA A 3 12.407 -0.444 1.512 1.00 0.00 C ATOM 29 C ALA A 3 11.003 -1.053 1.602 1.00 0.00 C ATOM 30 O ALA A 3 10.008 -0.358 1.725 1.00 0.00 O ATOM 31 CB ALA A 3 13.038 -0.421 2.906 1.00 0.00 C ATOM 0 H ALA A 3 11.419 1.286 0.746 1.00 0.00 H new ATOM 0 HA ALA A 3 13.008 -1.054 0.837 1.00 0.00 H new ATOM 0 HB1 ALA A 3 13.081 -1.435 3.303 1.00 0.00 H new ATOM 0 HB2 ALA A 3 14.047 -0.014 2.842 1.00 0.00 H new ATOM 0 HB3 ALA A 3 12.436 0.202 3.567 1.00 0.00 H new HETATM 37 N DLE A 4 10.927 -2.359 1.570 1.00 0.00 N HETATM 38 CA DLE A 4 9.612 -3.050 1.683 1.00 0.00 C HETATM 39 CB DLE A 4 9.764 -4.212 2.657 1.00 0.00 C HETATM 40 CG DLE A 4 9.838 -3.731 4.119 1.00 0.00 C HETATM 41 CD1 DLE A 4 10.065 -2.214 4.213 1.00 0.00 C HETATM 42 CD2 DLE A 4 8.532 -4.091 4.822 1.00 0.00 C HETATM 43 C DLE A 4 9.166 -3.612 0.329 1.00 0.00 C HETATM 44 O DLE A 4 9.781 -4.500 -0.226 1.00 0.00 O HETATM 0 HD23 DLE A 4 7.699 -3.604 4.315 1.00 0.00 H new HETATM 0 HD22 DLE A 4 8.390 -5.171 4.796 1.00 0.00 H new HETATM 0 HD21 DLE A 4 8.572 -3.756 5.858 1.00 0.00 H new HETATM 0 HD13 DLE A 4 11.003 -1.955 3.721 1.00 0.00 H new HETATM 0 HD12 DLE A 4 9.243 -1.692 3.724 1.00 0.00 H new HETATM 0 HD11 DLE A 4 10.111 -1.917 5.261 1.00 0.00 H new HETATM 0 HG DLE A 4 10.685 -4.223 4.597 1.00 0.00 H new HETATM 0 HB3 DLE A 4 8.922 -4.895 2.542 1.00 0.00 H new HETATM 0 HB2 DLE A 4 10.666 -4.774 2.414 1.00 0.00 H new HETATM 0 HA DLE A 4 8.867 -2.333 2.028 1.00 0.00 H new HETATM 0 H DLE A 4 11.728 -2.696 2.104 1.00 0.00 H new ATOM 56 N ALA A 5 8.084 -3.115 -0.185 1.00 0.00 N ATOM 57 CA ALA A 5 7.561 -3.615 -1.488 1.00 0.00 C ATOM 58 C ALA A 5 6.393 -2.730 -1.899 1.00 0.00 C ATOM 59 O ALA A 5 5.254 -3.154 -1.926 1.00 0.00 O ATOM 60 CB ALA A 5 7.069 -5.051 -1.324 1.00 0.00 C ATOM 0 H ALA A 5 7.529 -2.374 0.244 1.00 0.00 H new ATOM 0 HA ALA A 5 8.346 -3.590 -2.244 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.687 -5.416 -2.277 1.00 0.00 H new ATOM 0 HB2 ALA A 5 7.895 -5.684 -0.998 1.00 0.00 H new ATOM 0 HB3 ALA A 5 6.274 -5.080 -0.579 1.00 0.00 H new HETATM 66 N DVA A 6 6.655 -1.493 -2.187 1.00 0.00 N HETATM 67 CA DVA A 6 5.544 -0.582 -2.555 1.00 0.00 C HETATM 68 CB DVA A 6 5.827 0.103 -3.894 1.00 0.00 C HETATM 69 CG1 DVA A 6 6.813 -0.735 -4.712 1.00 0.00 C HETATM 70 CG2 DVA A 6 4.515 0.252 -4.674 1.00 0.00 C HETATM 71 C DVA A 6 5.423 0.466 -1.453 1.00 0.00 C HETATM 72 O DVA A 6 6.041 0.350 -0.417 1.00 0.00 O HETATM 0 HG23 DVA A 6 4.084 -0.733 -4.852 1.00 0.00 H new HETATM 0 HG22 DVA A 6 3.815 0.855 -4.096 1.00 0.00 H new HETATM 0 HG21 DVA A 6 4.713 0.740 -5.629 1.00 0.00 H new HETATM 0 HG13 DVA A 6 7.746 -0.841 -4.159 1.00 0.00 H new HETATM 0 HG12 DVA A 6 6.387 -1.721 -4.897 1.00 0.00 H new HETATM 0 HG11 DVA A 6 7.009 -0.240 -5.663 1.00 0.00 H new HETATM 0 HB DVA A 6 6.261 1.086 -3.710 1.00 0.00 H new HETATM 0 HA DVA A 6 4.617 -1.146 -2.659 1.00 0.00 H new ATOM 82 N VAL A 7 4.642 1.488 -1.650 1.00 0.00 N ATOM 83 CA VAL A 7 4.529 2.517 -0.585 1.00 0.00 C ATOM 84 C VAL A 7 3.216 2.393 0.206 1.00 0.00 C ATOM 85 O VAL A 7 2.329 3.220 0.099 1.00 0.00 O ATOM 86 CB VAL A 7 4.621 3.910 -1.206 1.00 0.00 C ATOM 87 CG1 VAL A 7 4.595 4.964 -0.097 1.00 0.00 C ATOM 88 CG2 VAL A 7 5.929 4.033 -1.990 1.00 0.00 C ATOM 0 H VAL A 7 4.085 1.654 -2.488 1.00 0.00 H new ATOM 0 HA VAL A 7 5.351 2.359 0.113 1.00 0.00 H new ATOM 0 HB VAL A 7 3.777 4.065 -1.878 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.661 5.958 -0.539 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.665 4.877 0.466 1.00 0.00 H new ATOM 0 HG13 VAL A 7 5.440 4.808 0.573 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.995 5.027 -2.433 1.00 0.00 H new ATOM 0 HG22 VAL A 7 6.772 3.879 -1.317 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.952 3.281 -2.779 1.00 0.00 H new HETATM 98 N DVA A 8 3.126 1.410 1.060 1.00 0.00 N HETATM 99 CA DVA A 8 1.918 1.277 1.941 1.00 0.00 C HETATM 100 CB DVA A 8 2.352 1.803 3.299 1.00 0.00 C HETATM 101 CG1 DVA A 8 2.755 3.270 3.175 1.00 0.00 C HETATM 102 CG2 DVA A 8 1.224 1.654 4.314 1.00 0.00 C HETATM 103 C DVA A 8 1.443 -0.184 2.128 1.00 0.00 C HETATM 104 O DVA A 8 2.031 -0.938 2.879 1.00 0.00 O HETATM 0 HG23 DVA A 8 0.354 2.218 3.977 1.00 0.00 H new HETATM 0 HG22 DVA A 8 0.958 0.601 4.411 1.00 0.00 H new HETATM 0 HG21 DVA A 8 1.552 2.036 5.281 1.00 0.00 H new HETATM 0 HG13 DVA A 8 3.581 3.362 2.470 1.00 0.00 H new HETATM 0 HG12 DVA A 8 1.906 3.852 2.816 1.00 0.00 H new HETATM 0 HG11 DVA A 8 3.066 3.646 4.150 1.00 0.00 H new HETATM 0 HB DVA A 8 3.207 1.222 3.646 1.00 0.00 H new HETATM 0 HA DVA A 8 1.087 1.817 1.487 1.00 0.00 H new ATOM 114 N TRP A 9 0.356 -0.585 1.511 1.00 0.00 N ATOM 115 CA TRP A 9 -0.133 -1.981 1.728 1.00 0.00 C ATOM 116 C TRP A 9 -1.333 -2.279 0.823 1.00 0.00 C ATOM 117 O TRP A 9 -2.441 -1.913 1.125 1.00 0.00 O ATOM 118 CB TRP A 9 -0.594 -2.135 3.185 1.00 0.00 C ATOM 119 CG TRP A 9 -0.848 -3.574 3.484 1.00 0.00 C ATOM 120 CD1 TRP A 9 -2.071 -4.110 3.651 1.00 0.00 C ATOM 121 CD2 TRP A 9 0.106 -4.660 3.663 1.00 0.00 C ATOM 122 NE1 TRP A 9 -1.938 -5.462 3.913 1.00 0.00 N ATOM 123 CE2 TRP A 9 -0.614 -5.849 3.931 1.00 0.00 C ATOM 124 CE3 TRP A 9 1.507 -4.730 3.615 1.00 0.00 C ATOM 125 CZ2 TRP A 9 0.036 -7.065 4.144 1.00 0.00 C ATOM 126 CZ3 TRP A 9 2.166 -5.952 3.831 1.00 0.00 C ATOM 127 CH2 TRP A 9 1.432 -7.117 4.094 1.00 0.00 C ATOM 0 H TRP A 9 -0.205 -0.016 0.877 1.00 0.00 H new ATOM 0 HA TRP A 9 0.681 -2.669 1.499 1.00 0.00 H new ATOM 0 HB2 TRP A 9 0.166 -1.742 3.860 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -1.501 -1.553 3.353 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -3.005 -3.572 3.590 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.722 -6.094 4.073 1.00 0.00 H new ATOM 0 HE3 TRP A 9 2.082 -3.839 3.411 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -0.535 -7.959 4.346 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 3.245 -5.994 3.794 1.00 0.00 H new ATOM 0 HH2 TRP A 9 1.944 -8.053 4.258 1.00 0.00 H new HETATM 138 N DLE A 10 -1.140 -2.949 -0.275 1.00 0.00 N HETATM 139 CA DLE A 10 -2.316 -3.253 -1.146 1.00 0.00 C HETATM 140 CB DLE A 10 -2.166 -4.621 -1.844 1.00 0.00 C HETATM 141 CG DLE A 10 -0.707 -4.909 -2.214 1.00 0.00 C HETATM 142 CD1 DLE A 10 -0.592 -6.345 -2.728 1.00 0.00 C HETATM 143 CD2 DLE A 10 -0.258 -3.947 -3.313 1.00 0.00 C HETATM 144 C DLE A 10 -2.495 -2.146 -2.184 1.00 0.00 C HETATM 145 O DLE A 10 -1.595 -1.823 -2.931 1.00 0.00 O HETATM 0 HD23 DLE A 10 -0.888 -4.080 -4.193 1.00 0.00 H new HETATM 0 HD22 DLE A 10 -0.345 -2.921 -2.956 1.00 0.00 H new HETATM 0 HD21 DLE A 10 0.780 -4.153 -3.575 1.00 0.00 H new HETATM 0 HD13 DLE A 10 -0.915 -7.037 -1.950 1.00 0.00 H new HETATM 0 HD12 DLE A 10 -1.223 -6.468 -3.608 1.00 0.00 H new HETATM 0 HD11 DLE A 10 0.444 -6.555 -2.993 1.00 0.00 H new HETATM 0 HG DLE A 10 -0.077 -4.778 -1.334 1.00 0.00 H new HETATM 0 HB3 DLE A 10 -2.537 -5.408 -1.187 1.00 0.00 H new HETATM 0 HB2 DLE A 10 -2.781 -4.640 -2.744 1.00 0.00 H new HETATM 0 HA DLE A 10 -3.201 -3.301 -0.512 1.00 0.00 H new HETATM 0 H DLE A 10 -0.372 -3.616 -0.204 1.00 0.00 H new ATOM 157 N TRP A 11 -3.656 -1.552 -2.222 1.00 0.00 N ATOM 158 CA TRP A 11 -3.900 -0.455 -3.197 1.00 0.00 C ATOM 159 C TRP A 11 -5.213 0.242 -2.848 1.00 0.00 C ATOM 160 O TRP A 11 -6.286 -0.217 -3.190 1.00 0.00 O ATOM 161 CB TRP A 11 -3.979 -1.025 -4.612 1.00 0.00 C ATOM 162 CG TRP A 11 -3.743 0.075 -5.596 1.00 0.00 C ATOM 163 CD1 TRP A 11 -4.684 0.936 -6.035 1.00 0.00 C ATOM 164 CD2 TRP A 11 -2.505 0.451 -6.262 1.00 0.00 C ATOM 165 NE1 TRP A 11 -4.107 1.814 -6.932 1.00 0.00 N ATOM 166 CE2 TRP A 11 -2.763 1.555 -7.107 1.00 0.00 C ATOM 167 CE3 TRP A 11 -1.199 -0.058 -6.216 1.00 0.00 C ATOM 168 CZ2 TRP A 11 -1.760 2.136 -7.880 1.00 0.00 C ATOM 169 CZ3 TRP A 11 -0.181 0.523 -6.993 1.00 0.00 C ATOM 170 CH2 TRP A 11 -0.463 1.617 -7.824 1.00 0.00 C ATOM 0 H TRP A 11 -4.446 -1.780 -1.619 1.00 0.00 H new ATOM 0 HA TRP A 11 -3.080 0.262 -3.150 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -3.236 -1.812 -4.742 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.956 -1.478 -4.781 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -5.721 0.939 -5.734 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.612 2.562 -7.407 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.974 -0.901 -5.580 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.982 2.980 -8.517 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.822 0.125 -6.950 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.322 2.058 -8.421 1.00 0.00 H new HETATM 181 N DLE A 12 -5.132 1.345 -2.162 1.00 0.00 N HETATM 182 CA DLE A 12 -6.370 2.081 -1.776 1.00 0.00 C HETATM 183 CB DLE A 12 -6.266 3.548 -2.220 1.00 0.00 C HETATM 184 CG DLE A 12 -5.341 3.665 -3.435 1.00 0.00 C HETATM 185 CD1 DLE A 12 -6.052 3.126 -4.676 1.00 0.00 C HETATM 186 CD2 DLE A 12 -4.977 5.134 -3.660 1.00 0.00 C HETATM 187 C DLE A 12 -6.526 2.023 -0.253 1.00 0.00 C HETATM 188 O DLE A 12 -5.927 1.200 0.408 1.00 0.00 O HETATM 0 HD23 DLE A 12 -5.885 5.711 -3.838 1.00 0.00 H new HETATM 0 HD22 DLE A 12 -4.468 5.522 -2.778 1.00 0.00 H new HETATM 0 HD21 DLE A 12 -4.319 5.217 -4.525 1.00 0.00 H new HETATM 0 HD13 DLE A 12 -6.313 2.079 -4.520 1.00 0.00 H new HETATM 0 HD12 DLE A 12 -6.959 3.703 -4.855 1.00 0.00 H new HETATM 0 HD11 DLE A 12 -5.392 3.210 -5.539 1.00 0.00 H new HETATM 0 HG DLE A 12 -4.435 3.086 -3.254 1.00 0.00 H new HETATM 0 HB3 DLE A 12 -7.255 3.932 -2.468 1.00 0.00 H new HETATM 0 HB2 DLE A 12 -5.883 4.158 -1.402 1.00 0.00 H new HETATM 0 HA DLE A 12 -7.233 1.622 -2.259 1.00 0.00 H new ATOM 200 N TRP A 13 -7.316 2.896 0.311 1.00 0.00 N ATOM 201 CA TRP A 13 -7.489 2.890 1.792 1.00 0.00 C ATOM 202 C TRP A 13 -8.884 2.381 2.164 1.00 0.00 C ATOM 203 O TRP A 13 -9.886 2.900 1.714 1.00 0.00 O ATOM 204 CB TRP A 13 -7.317 4.314 2.324 1.00 0.00 C ATOM 205 CG TRP A 13 -7.673 4.349 3.775 1.00 0.00 C ATOM 206 CD1 TRP A 13 -8.877 4.717 4.272 1.00 0.00 C ATOM 207 CD2 TRP A 13 -6.842 4.013 4.924 1.00 0.00 C ATOM 208 NE1 TRP A 13 -8.837 4.628 5.652 1.00 0.00 N ATOM 209 CE2 TRP A 13 -7.605 4.198 6.102 1.00 0.00 C ATOM 210 CE3 TRP A 13 -5.514 3.569 5.057 1.00 0.00 C ATOM 211 CZ2 TRP A 13 -7.070 3.951 7.366 1.00 0.00 C ATOM 212 CZ3 TRP A 13 -4.972 3.320 6.329 1.00 0.00 C ATOM 213 CH2 TRP A 13 -5.748 3.510 7.481 1.00 0.00 C ATOM 0 H TRP A 13 -7.847 3.610 -0.187 1.00 0.00 H new ATOM 0 HA TRP A 13 -6.741 2.230 2.233 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -6.288 4.645 2.183 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -7.952 5.002 1.766 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -9.729 5.029 3.687 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -9.622 4.853 6.263 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -4.907 3.419 4.176 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -7.673 4.099 8.250 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.951 2.980 6.420 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -5.325 3.316 8.456 1.00 0.00 H new HETATM 224 N DLE A 14 -8.958 1.378 2.998 1.00 0.00 N HETATM 225 CA DLE A 14 -10.289 0.849 3.417 1.00 0.00 C HETATM 226 CB DLE A 14 -10.234 0.436 4.889 1.00 0.00 C HETATM 227 CG DLE A 14 -9.522 1.519 5.704 1.00 0.00 C HETATM 228 CD1 DLE A 14 -10.547 2.542 6.199 1.00 0.00 C HETATM 229 CD2 DLE A 14 -8.827 0.876 6.905 1.00 0.00 C HETATM 230 C DLE A 14 -10.663 -0.367 2.565 1.00 0.00 C HETATM 231 O DLE A 14 -9.970 -1.365 2.552 1.00 0.00 O HETATM 0 HD23 DLE A 14 -9.568 0.378 7.530 1.00 0.00 H new HETATM 0 HD22 DLE A 14 -8.098 0.145 6.555 1.00 0.00 H new HETATM 0 HD21 DLE A 14 -8.319 1.646 7.487 1.00 0.00 H new HETATM 0 HD13 DLE A 14 -11.046 3.000 5.345 1.00 0.00 H new HETATM 0 HD12 DLE A 14 -11.286 2.043 6.826 1.00 0.00 H new HETATM 0 HD11 DLE A 14 -10.040 3.313 6.779 1.00 0.00 H new HETATM 0 HG DLE A 14 -8.783 2.018 5.078 1.00 0.00 H new HETATM 0 HB3 DLE A 14 -11.243 0.284 5.272 1.00 0.00 H new HETATM 0 HB2 DLE A 14 -9.708 -0.513 4.991 1.00 0.00 H new HETATM 0 HA DLE A 14 -11.039 1.628 3.280 1.00 0.00 H new HETATM 0 H DLE A 14 -8.190 1.417 3.669 1.00 0.00 H new ATOM 243 N TRP A 15 -11.762 -0.294 1.864 1.00 0.00 N ATOM 244 CA TRP A 15 -12.188 -1.448 1.020 1.00 0.00 C ATOM 245 C TRP A 15 -13.256 -0.986 0.027 1.00 0.00 C ATOM 246 O TRP A 15 -13.857 0.059 0.187 1.00 0.00 O ATOM 247 CB TRP A 15 -12.767 -2.545 1.916 1.00 0.00 C ATOM 248 CG TRP A 15 -11.947 -3.787 1.776 1.00 0.00 C ATOM 249 CD1 TRP A 15 -12.050 -4.676 0.763 1.00 0.00 C ATOM 250 CD2 TRP A 15 -10.904 -4.293 2.660 1.00 0.00 C ATOM 251 NE1 TRP A 15 -11.139 -5.696 0.967 1.00 0.00 N ATOM 252 CE2 TRP A 15 -10.408 -5.505 2.123 1.00 0.00 C ATOM 253 CE3 TRP A 15 -10.347 -3.824 3.862 1.00 0.00 C ATOM 254 CZ2 TRP A 15 -9.395 -6.225 2.756 1.00 0.00 C ATOM 255 CZ3 TRP A 15 -9.327 -4.545 4.503 1.00 0.00 C ATOM 256 CH2 TRP A 15 -8.851 -5.743 3.951 1.00 0.00 C ATOM 0 H TRP A 15 -12.383 0.514 1.839 1.00 0.00 H new ATOM 0 HA TRP A 15 -11.329 -1.838 0.474 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -12.773 -2.215 2.955 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -13.802 -2.747 1.640 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -12.733 -4.602 -0.070 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -11.021 -6.492 0.340 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -10.706 -2.902 4.296 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -9.033 -7.148 2.327 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -8.907 -4.175 5.426 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -8.065 -6.293 4.448 1.00 0.00 H new HETATM 267 CA ETA A 16 -14.532 -1.361 -1.999 1.00 0.00 C HETATM 268 N ETA A 16 -13.501 -1.758 -0.998 1.00 0.00 N HETATM 269 CB ETA A 16 -14.577 -2.393 -3.125 1.00 0.00 C HETATM 270 O ETA A 16 -14.996 -3.646 -2.600 1.00 0.00 O HETATM 0 HO ETA A 16 -15.027 -4.309 -3.321 1.00 0.00 H new HETATM 0 HN1 ETA A 16 -12.958 -2.611 -1.135 1.00 0.00 H new HETATM 0 HB2 ETA A 16 -15.263 -2.066 -3.906 1.00 0.00 H new HETATM 0 HB1 ETA A 16 -13.593 -2.489 -3.585 1.00 0.00 H new HETATM 0 HA2 ETA A 16 -15.509 -1.287 -1.520 1.00 0.00 H new HETATM 0 HA1 ETA A 16 -14.300 -0.376 -2.404 1.00 0.00 H new TER 277 ETA A 16 HETATM 278 C FVA B 1 14.372 -4.369 1.919 1.00 0.00 C HETATM 279 N FVA B 1 14.025 -5.435 4.116 1.00 0.00 N HETATM 280 O FVA B 1 15.206 -4.069 1.088 1.00 0.00 O HETATM 281 CA FVA B 1 14.680 -4.294 3.416 1.00 0.00 C HETATM 282 CB FVA B 1 16.193 -4.366 3.632 1.00 0.00 C HETATM 283 CG1 FVA B 1 16.726 -5.692 3.085 1.00 0.00 C HETATM 284 CG2 FVA B 1 16.869 -3.206 2.897 1.00 0.00 C HETATM 291 O1 FVA B 1 14.356 -6.004 6.202 1.00 0.00 O HETATM 293 CN FVA B 1 13.963 -5.185 5.395 1.00 0.00 C HETATM 0 HG23 FVA B 1 16.651 -3.274 1.831 1.00 0.00 H new HETATM 0 HG22 FVA B 1 16.491 -2.260 3.285 1.00 0.00 H new HETATM 0 HG21 FVA B 1 17.947 -3.257 3.051 1.00 0.00 H new HETATM 0 HG13 FVA B 1 16.246 -6.520 3.606 1.00 0.00 H new HETATM 0 HG12 FVA B 1 16.509 -5.760 2.019 1.00 0.00 H new HETATM 0 HG11 FVA B 1 17.804 -5.742 3.239 1.00 0.00 H new HETATM 0 HN FVA B 1 13.556 -4.235 5.742 1.00 0.00 H new HETATM 0 HB FVA B 1 16.410 -4.299 4.698 1.00 0.00 H new HETATM 0 HA FVA B 1 14.300 -3.354 3.817 1.00 0.00 H new HETATM 0 H FVA B 1 13.678 -6.281 3.665 1.00 0.00 H new ATOM 297 N GLY B 2 13.180 -4.770 1.568 1.00 0.00 N ATOM 298 CA GLY B 2 12.819 -4.864 0.125 1.00 0.00 C ATOM 299 C GLY B 2 13.125 -3.536 -0.568 1.00 0.00 C ATOM 300 O GLY B 2 14.258 -3.242 -0.894 1.00 0.00 O ATOM 0 H GLY B 2 12.441 -5.036 2.218 1.00 0.00 H new ATOM 0 HA2 GLY B 2 13.379 -5.670 -0.349 1.00 0.00 H new ATOM 0 HA3 GLY B 2 11.761 -5.106 0.019 1.00 0.00 H new ATOM 304 N ALA B 3 12.125 -2.725 -0.796 1.00 0.00 N ATOM 305 CA ALA B 3 12.370 -1.421 -1.466 1.00 0.00 C ATOM 306 C ALA B 3 11.064 -0.625 -1.576 1.00 0.00 C ATOM 307 O ALA B 3 9.984 -1.179 -1.686 1.00 0.00 O ATOM 308 CB ALA B 3 12.935 -1.667 -2.866 1.00 0.00 C ATOM 0 H ALA B 3 11.154 -2.911 -0.547 1.00 0.00 H new ATOM 0 HA ALA B 3 13.084 -0.848 -0.874 1.00 0.00 H new ATOM 0 HB1 ALA B 3 13.115 -0.712 -3.359 1.00 0.00 H new ATOM 0 HB2 ALA B 3 13.872 -2.218 -2.788 1.00 0.00 H new ATOM 0 HB3 ALA B 3 12.221 -2.247 -3.450 1.00 0.00 H new HETATM 314 N DLE B 4 11.168 0.677 -1.576 1.00 0.00 N HETATM 315 CA DLE B 4 9.956 1.533 -1.709 1.00 0.00 C HETATM 316 CB DLE B 4 10.227 2.581 -2.780 1.00 0.00 C HETATM 317 CG DLE B 4 10.296 1.958 -4.187 1.00 0.00 C HETATM 318 CD1 DLE B 4 10.455 0.433 -4.129 1.00 0.00 C HETATM 319 CD2 DLE B 4 9.019 2.307 -4.943 1.00 0.00 C HETATM 320 C DLE B 4 9.652 2.251 -0.391 1.00 0.00 C HETATM 321 O DLE B 4 10.420 3.063 0.081 1.00 0.00 O HETATM 0 HD23 DLE B 4 8.158 1.910 -4.406 1.00 0.00 H new HETATM 0 HD22 DLE B 4 8.928 3.390 -5.023 1.00 0.00 H new HETATM 0 HD21 DLE B 4 9.056 1.871 -5.941 1.00 0.00 H new HETATM 0 HD13 DLE B 4 11.374 0.183 -3.599 1.00 0.00 H new HETATM 0 HD12 DLE B 4 9.604 -0.002 -3.604 1.00 0.00 H new HETATM 0 HD11 DLE B 4 10.500 0.033 -5.142 1.00 0.00 H new HETATM 0 HG DLE B 4 11.170 2.362 -4.698 1.00 0.00 H new HETATM 0 HB3 DLE B 4 9.442 3.337 -2.755 1.00 0.00 H new HETATM 0 HB2 DLE B 4 11.166 3.089 -2.561 1.00 0.00 H new HETATM 0 HA DLE B 4 9.104 0.907 -1.974 1.00 0.00 H new HETATM 0 H DLE B 4 11.986 0.857 -2.159 1.00 0.00 H new ATOM 333 N ALA B 5 8.524 1.974 0.190 1.00 0.00 N ATOM 334 CA ALA B 5 8.149 2.646 1.468 1.00 0.00 C ATOM 335 C ALA B 5 6.855 2.025 1.996 1.00 0.00 C ATOM 336 O ALA B 5 5.832 2.676 2.092 1.00 0.00 O ATOM 337 CB ALA B 5 7.933 4.139 1.214 1.00 0.00 C ATOM 0 H ALA B 5 7.838 1.307 -0.164 1.00 0.00 H new ATOM 0 HA ALA B 5 8.945 2.517 2.201 1.00 0.00 H new ATOM 0 HB1 ALA B 5 7.659 4.631 2.147 1.00 0.00 H new ATOM 0 HB2 ALA B 5 8.852 4.579 0.828 1.00 0.00 H new ATOM 0 HB3 ALA B 5 7.133 4.272 0.485 1.00 0.00 H new HETATM 343 N DVA B 6 6.887 0.767 2.328 1.00 0.00 N HETATM 344 CA DVA B 6 5.653 0.103 2.834 1.00 0.00 C HETATM 345 CB DVA B 6 5.796 -0.198 4.322 1.00 0.00 C HETATM 346 CG1 DVA B 6 6.702 0.848 4.978 1.00 0.00 C HETATM 347 CG2 DVA B 6 4.412 -0.163 4.984 1.00 0.00 C HETATM 348 C DVA B 6 5.451 -1.204 2.064 1.00 0.00 C HETATM 349 O DVA B 6 6.341 -2.023 1.981 1.00 0.00 O HETATM 0 HG23 DVA B 6 3.971 0.825 4.853 1.00 0.00 H new HETATM 0 HG22 DVA B 6 3.768 -0.911 4.522 1.00 0.00 H new HETATM 0 HG21 DVA B 6 4.512 -0.378 6.048 1.00 0.00 H new HETATM 0 HG13 DVA B 6 7.686 0.823 4.509 1.00 0.00 H new HETATM 0 HG12 DVA B 6 6.265 1.839 4.851 1.00 0.00 H new HETATM 0 HG11 DVA B 6 6.801 0.628 6.041 1.00 0.00 H new HETATM 0 HB DVA B 6 6.238 -1.186 4.449 1.00 0.00 H new HETATM 0 HA DVA B 6 4.796 0.760 2.690 1.00 0.00 H new ATOM 359 N VAL B 7 4.295 -1.405 1.490 1.00 0.00 N ATOM 360 CA VAL B 7 4.049 -2.647 0.712 1.00 0.00 C ATOM 361 C VAL B 7 2.821 -2.456 -0.184 1.00 0.00 C ATOM 362 O VAL B 7 1.867 -3.203 -0.116 1.00 0.00 O ATOM 363 CB VAL B 7 3.812 -3.846 1.643 1.00 0.00 C ATOM 364 CG1 VAL B 7 4.517 -5.076 1.072 1.00 0.00 C ATOM 365 CG2 VAL B 7 4.361 -3.554 3.043 1.00 0.00 C ATOM 0 H VAL B 7 3.508 -0.757 1.529 1.00 0.00 H new ATOM 0 HA VAL B 7 4.931 -2.848 0.104 1.00 0.00 H new ATOM 0 HB VAL B 7 2.740 -4.029 1.715 1.00 0.00 H new ATOM 0 HG11 VAL B 7 4.351 -5.929 1.730 1.00 0.00 H new ATOM 0 HG12 VAL B 7 4.117 -5.298 0.083 1.00 0.00 H new ATOM 0 HG13 VAL B 7 5.586 -4.880 0.995 1.00 0.00 H new ATOM 0 HG21 VAL B 7 4.185 -4.414 3.690 1.00 0.00 H new ATOM 0 HG22 VAL B 7 5.432 -3.360 2.981 1.00 0.00 H new ATOM 0 HG23 VAL B 7 3.858 -2.680 3.456 1.00 0.00 H new HETATM 375 N DVA B 8 2.865 -1.481 -1.044 1.00 0.00 N HETATM 376 CA DVA B 8 1.736 -1.235 -1.992 1.00 0.00 C HETATM 377 CB DVA B 8 2.203 -1.703 -3.362 1.00 0.00 C HETATM 378 CG1 DVA B 8 2.457 -3.207 -3.327 1.00 0.00 C HETATM 379 CG2 DVA B 8 1.157 -1.362 -4.420 1.00 0.00 C HETATM 380 C DVA B 8 1.409 0.265 -2.087 1.00 0.00 C HETATM 381 O DVA B 8 2.175 1.099 -1.681 1.00 0.00 O HETATM 0 HG23 DVA B 8 0.217 -1.857 -4.175 1.00 0.00 H new HETATM 0 HG22 DVA B 8 1.003 -0.283 -4.445 1.00 0.00 H new HETATM 0 HG21 DVA B 8 1.503 -1.702 -5.396 1.00 0.00 H new HETATM 0 HG13 DVA B 8 3.225 -3.429 -2.586 1.00 0.00 H new HETATM 0 HG12 DVA B 8 1.536 -3.725 -3.061 1.00 0.00 H new HETATM 0 HG11 DVA B 8 2.792 -3.542 -4.309 1.00 0.00 H new HETATM 0 HB DVA B 8 3.131 -1.192 -3.621 1.00 0.00 H new HETATM 0 HA DVA B 8 0.846 -1.762 -1.648 1.00 0.00 H new ATOM 391 N TRP B 9 0.286 0.615 -2.655 1.00 0.00 N ATOM 392 CA TRP B 9 -0.052 2.061 -2.813 1.00 0.00 C ATOM 393 C TRP B 9 -1.170 2.460 -1.854 1.00 0.00 C ATOM 394 O TRP B 9 -2.294 2.683 -2.260 1.00 0.00 O ATOM 395 CB TRP B 9 -0.524 2.311 -4.245 1.00 0.00 C ATOM 396 CG TRP B 9 0.037 3.601 -4.745 1.00 0.00 C ATOM 397 CD1 TRP B 9 -0.699 4.647 -5.177 1.00 0.00 C ATOM 398 CD2 TRP B 9 1.433 4.000 -4.878 1.00 0.00 C ATOM 399 NE1 TRP B 9 0.152 5.666 -5.566 1.00 0.00 N ATOM 400 CE2 TRP B 9 1.477 5.315 -5.399 1.00 0.00 C ATOM 401 CE3 TRP B 9 2.651 3.356 -4.598 1.00 0.00 C ATOM 402 CZ2 TRP B 9 2.688 5.967 -5.635 1.00 0.00 C ATOM 403 CZ3 TRP B 9 3.872 4.010 -4.834 1.00 0.00 C ATOM 404 CH2 TRP B 9 3.889 5.312 -5.352 1.00 0.00 C ATOM 0 H TRP B 9 -0.411 -0.036 -3.016 1.00 0.00 H new ATOM 0 HA TRP B 9 0.836 2.653 -2.592 1.00 0.00 H new ATOM 0 HB2 TRP B 9 -0.207 1.492 -4.890 1.00 0.00 H new ATOM 0 HB3 TRP B 9 -1.613 2.340 -4.279 1.00 0.00 H new ATOM 0 HD1 TRP B 9 -1.778 4.683 -5.213 1.00 0.00 H new ATOM 0 HE1 TRP B 9 -0.161 6.566 -5.931 1.00 0.00 H new ATOM 0 HE3 TRP B 9 2.648 2.352 -4.199 1.00 0.00 H new ATOM 0 HZ2 TRP B 9 2.697 6.971 -6.034 1.00 0.00 H new ATOM 0 HZ3 TRP B 9 4.802 3.507 -4.615 1.00 0.00 H new ATOM 0 HH2 TRP B 9 4.831 5.809 -5.532 1.00 0.00 H new HETATM 415 N DLE B 10 -0.882 2.560 -0.592 1.00 0.00 N HETATM 416 CA DLE B 10 -1.948 2.954 0.368 1.00 0.00 C HETATM 417 CB DLE B 10 -1.693 4.363 0.924 1.00 0.00 C HETATM 418 CG DLE B 10 -0.193 4.647 1.037 1.00 0.00 C HETATM 419 CD1 DLE B 10 0.066 6.126 0.741 1.00 0.00 C HETATM 420 CD2 DLE B 10 0.266 4.331 2.456 1.00 0.00 C HETATM 421 C DLE B 10 -2.016 1.937 1.503 1.00 0.00 C HETATM 422 O DLE B 10 -1.036 1.637 2.156 1.00 0.00 O HETATM 0 HD23 DLE B 10 -0.281 4.955 3.163 1.00 0.00 H new HETATM 0 HD22 DLE B 10 0.073 3.281 2.675 1.00 0.00 H new HETATM 0 HD21 DLE B 10 1.334 4.530 2.546 1.00 0.00 H new HETATM 0 HD13 DLE B 10 -0.274 6.360 -0.268 1.00 0.00 H new HETATM 0 HD12 DLE B 10 -0.476 6.741 1.459 1.00 0.00 H new HETATM 0 HD11 DLE B 10 1.133 6.332 0.821 1.00 0.00 H new HETATM 0 HG DLE B 10 0.355 4.031 0.324 1.00 0.00 H new HETATM 0 HB3 DLE B 10 -2.159 5.104 0.274 1.00 0.00 H new HETATM 0 HB2 DLE B 10 -2.160 4.461 1.904 1.00 0.00 H new HETATM 0 HA DLE B 10 -2.903 2.970 -0.157 1.00 0.00 H new ATOM 434 N TRP B 11 -3.177 1.392 1.716 1.00 0.00 N ATOM 435 CA TRP B 11 -3.365 0.370 2.772 1.00 0.00 C ATOM 436 C TRP B 11 -4.829 -0.059 2.761 1.00 0.00 C ATOM 437 O TRP B 11 -5.714 0.675 3.156 1.00 0.00 O ATOM 438 CB TRP B 11 -2.989 0.926 4.140 1.00 0.00 C ATOM 439 CG TRP B 11 -3.055 -0.188 5.132 1.00 0.00 C ATOM 440 CD1 TRP B 11 -4.193 -0.774 5.539 1.00 0.00 C ATOM 441 CD2 TRP B 11 -1.974 -0.874 5.824 1.00 0.00 C ATOM 442 NE1 TRP B 11 -3.891 -1.763 6.457 1.00 0.00 N ATOM 443 CE2 TRP B 11 -2.532 -1.863 6.666 1.00 0.00 C ATOM 444 CE3 TRP B 11 -0.582 -0.728 5.810 1.00 0.00 C ATOM 445 CZ2 TRP B 11 -1.734 -2.680 7.466 1.00 0.00 C ATOM 446 CZ3 TRP B 11 0.231 -1.548 6.611 1.00 0.00 C ATOM 447 CH2 TRP B 11 -0.345 -2.522 7.439 1.00 0.00 C ATOM 0 H TRP B 11 -4.021 1.619 1.190 1.00 0.00 H new ATOM 0 HA TRP B 11 -2.718 -0.485 2.576 1.00 0.00 H new ATOM 0 HB2 TRP B 11 -1.986 1.353 4.114 1.00 0.00 H new ATOM 0 HB3 TRP B 11 -3.670 1.729 4.424 1.00 0.00 H new ATOM 0 HD1 TRP B 11 -5.186 -0.514 5.203 1.00 0.00 H new ATOM 0 HE1 TRP B 11 -4.587 -2.346 6.922 1.00 0.00 H new ATOM 0 HE3 TRP B 11 -0.129 0.021 5.178 1.00 0.00 H new ATOM 0 HZ2 TRP B 11 -2.185 -3.428 8.101 1.00 0.00 H new ATOM 0 HZ3 TRP B 11 1.304 -1.427 6.589 1.00 0.00 H new ATOM 0 HH2 TRP B 11 0.283 -3.149 8.055 1.00 0.00 H new HETATM 458 N DLE B 12 -5.086 -1.237 2.275 1.00 0.00 N HETATM 459 CA DLE B 12 -6.486 -1.731 2.187 1.00 0.00 C HETATM 460 CB DLE B 12 -6.602 -3.094 2.876 1.00 0.00 C HETATM 461 CG DLE B 12 -5.845 -3.067 4.205 1.00 0.00 C HETATM 462 CD1 DLE B 12 -6.749 -2.495 5.299 1.00 0.00 C HETATM 463 CD2 DLE B 12 -5.433 -4.492 4.583 1.00 0.00 C HETATM 464 C DLE B 12 -6.851 -1.876 0.706 1.00 0.00 C HETATM 465 O DLE B 12 -6.101 -2.433 -0.076 1.00 0.00 O HETATM 0 HD23 DLE B 12 -6.323 -5.114 4.683 1.00 0.00 H new HETATM 0 HD22 DLE B 12 -4.789 -4.903 3.805 1.00 0.00 H new HETATM 0 HD21 DLE B 12 -4.893 -4.476 5.530 1.00 0.00 H new HETATM 0 HD13 DLE B 12 -7.047 -1.481 5.032 1.00 0.00 H new HETATM 0 HD12 DLE B 12 -7.637 -3.119 5.401 1.00 0.00 H new HETATM 0 HD11 DLE B 12 -6.208 -2.477 6.245 1.00 0.00 H new HETATM 0 HG DLE B 12 -4.958 -2.442 4.104 1.00 0.00 H new HETATM 0 HB3 DLE B 12 -7.651 -3.337 3.049 1.00 0.00 H new HETATM 0 HB2 DLE B 12 -6.196 -3.874 2.231 1.00 0.00 H new HETATM 0 HA DLE B 12 -7.160 -1.030 2.679 1.00 0.00 H new ATOM 477 N TRP B 13 -7.988 -1.377 0.307 1.00 0.00 N ATOM 478 CA TRP B 13 -8.387 -1.490 -1.125 1.00 0.00 C ATOM 479 C TRP B 13 -9.500 -0.485 -1.430 1.00 0.00 C ATOM 480 O TRP B 13 -10.436 -0.331 -0.671 1.00 0.00 O ATOM 481 CB TRP B 13 -8.889 -2.910 -1.395 1.00 0.00 C ATOM 482 CG TRP B 13 -9.389 -3.007 -2.800 1.00 0.00 C ATOM 483 CD1 TRP B 13 -10.694 -3.021 -3.160 1.00 0.00 C ATOM 484 CD2 TRP B 13 -8.622 -3.105 -4.036 1.00 0.00 C ATOM 485 NE1 TRP B 13 -10.777 -3.121 -4.537 1.00 0.00 N ATOM 486 CE2 TRP B 13 -9.528 -3.177 -5.122 1.00 0.00 C ATOM 487 CE3 TRP B 13 -7.245 -3.141 -4.317 1.00 0.00 C ATOM 488 CZ2 TRP B 13 -9.082 -3.279 -6.440 1.00 0.00 C ATOM 489 CZ3 TRP B 13 -6.793 -3.243 -5.644 1.00 0.00 C ATOM 490 CH2 TRP B 13 -7.709 -3.312 -6.702 1.00 0.00 C ATOM 0 H TRP B 13 -8.657 -0.897 0.909 1.00 0.00 H new ATOM 0 HA TRP B 13 -7.529 -1.277 -1.762 1.00 0.00 H new ATOM 0 HB2 TRP B 13 -8.084 -3.628 -1.234 1.00 0.00 H new ATOM 0 HB3 TRP B 13 -9.686 -3.164 -0.696 1.00 0.00 H new ATOM 0 HD1 TRP B 13 -11.533 -2.963 -2.483 1.00 0.00 H new ATOM 0 HE1 TRP B 13 -11.654 -3.150 -5.057 1.00 0.00 H new ATOM 0 HE3 TRP B 13 -6.530 -3.090 -3.509 1.00 0.00 H new ATOM 0 HZ2 TRP B 13 -9.792 -3.332 -7.252 1.00 0.00 H new ATOM 0 HZ3 TRP B 13 -5.733 -3.268 -5.849 1.00 0.00 H new ATOM 0 HH2 TRP B 13 -7.355 -3.391 -7.719 1.00 0.00 H new HETATM 501 N DLE B 14 -9.408 0.199 -2.537 1.00 0.00 N HETATM 502 CA DLE B 14 -10.462 1.191 -2.891 1.00 0.00 C HETATM 503 CB DLE B 14 -10.107 1.858 -4.223 1.00 0.00 C HETATM 504 CG DLE B 14 -10.144 0.815 -5.342 1.00 0.00 C HETATM 505 CD1 DLE B 14 -11.598 0.466 -5.665 1.00 0.00 C HETATM 506 CD2 DLE B 14 -9.467 1.384 -6.591 1.00 0.00 C HETATM 507 C DLE B 14 -10.550 2.256 -1.797 1.00 0.00 C HETATM 508 O DLE B 14 -9.560 2.628 -1.199 1.00 0.00 O HETATM 0 HD23 DLE B 14 -9.994 2.282 -6.913 1.00 0.00 H new HETATM 0 HD22 DLE B 14 -8.431 1.634 -6.361 1.00 0.00 H new HETATM 0 HD21 DLE B 14 -9.493 0.642 -7.389 1.00 0.00 H new HETATM 0 HD13 DLE B 14 -12.081 0.062 -4.776 1.00 0.00 H new HETATM 0 HD12 DLE B 14 -12.125 1.364 -5.988 1.00 0.00 H new HETATM 0 HD11 DLE B 14 -11.625 -0.277 -6.462 1.00 0.00 H new HETATM 0 HG DLE B 14 -9.617 -0.083 -5.020 1.00 0.00 H new HETATM 0 HB3 DLE B 14 -10.810 2.662 -4.438 1.00 0.00 H new HETATM 0 HB2 DLE B 14 -9.116 2.308 -4.164 1.00 0.00 H new HETATM 0 HA DLE B 14 -11.422 0.683 -2.982 1.00 0.00 H new HETATM 0 H DLE B 14 -8.610 0.060 -3.157 1.00 0.00 H new ATOM 520 N TRP B 15 -11.729 2.750 -1.528 1.00 0.00 N ATOM 521 CA TRP B 15 -11.877 3.788 -0.469 1.00 0.00 C ATOM 522 C TRP B 15 -13.141 3.513 0.347 1.00 0.00 C ATOM 523 O TRP B 15 -14.237 3.487 -0.177 1.00 0.00 O ATOM 524 CB TRP B 15 -11.979 5.170 -1.116 1.00 0.00 C ATOM 525 CG TRP B 15 -10.773 5.975 -0.754 1.00 0.00 C ATOM 526 CD1 TRP B 15 -10.599 6.634 0.415 1.00 0.00 C ATOM 527 CD2 TRP B 15 -9.572 6.212 -1.540 1.00 0.00 C ATOM 528 NE1 TRP B 15 -9.367 7.262 0.394 1.00 0.00 N ATOM 529 CE2 TRP B 15 -8.696 7.031 -0.790 1.00 0.00 C ATOM 530 CE3 TRP B 15 -9.163 5.800 -2.820 1.00 0.00 C ATOM 531 CZ2 TRP B 15 -7.456 7.428 -1.294 1.00 0.00 C ATOM 532 CZ3 TRP B 15 -7.917 6.195 -3.330 1.00 0.00 C ATOM 533 CH2 TRP B 15 -7.065 7.007 -2.569 1.00 0.00 C ATOM 0 H TRP B 15 -12.594 2.480 -1.995 1.00 0.00 H new ATOM 0 HA TRP B 15 -11.008 3.758 0.188 1.00 0.00 H new ATOM 0 HB2 TRP B 15 -12.054 5.073 -2.199 1.00 0.00 H new ATOM 0 HB3 TRP B 15 -12.883 5.676 -0.778 1.00 0.00 H new ATOM 0 HD1 TRP B 15 -11.306 6.665 1.231 1.00 0.00 H new ATOM 0 HE1 TRP B 15 -8.999 7.827 1.160 1.00 0.00 H new ATOM 0 HE3 TRP B 15 -9.812 5.175 -3.415 1.00 0.00 H new ATOM 0 HZ2 TRP B 15 -6.804 8.055 -0.704 1.00 0.00 H new ATOM 0 HZ3 TRP B 15 -7.613 5.872 -4.314 1.00 0.00 H new ATOM 0 HH2 TRP B 15 -6.107 7.307 -2.967 1.00 0.00 H new HETATM 544 CA ETA B 16 -14.190 3.041 2.479 1.00 0.00 C HETATM 545 N ETA B 16 -12.997 3.312 1.628 1.00 0.00 N HETATM 546 CB ETA B 16 -13.770 3.001 3.947 1.00 0.00 C HETATM 547 O ETA B 16 -12.694 3.906 4.154 1.00 0.00 O HETATM 0 HO ETA B 16 -12.817 4.370 5.008 1.00 0.00 H new HETATM 0 HN1 ETA B 16 -12.081 3.437 2.059 1.00 0.00 H new HETATM 0 HB2 ETA B 16 -14.612 3.268 4.585 1.00 0.00 H new HETATM 0 HB1 ETA B 16 -13.468 1.991 4.223 1.00 0.00 H new HETATM 0 HA2 ETA B 16 -14.942 3.815 2.326 1.00 0.00 H new HETATM 0 HA1 ETA B 16 -14.645 2.093 2.194 1.00 0.00 H new TER 554 ETA B 16