USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, 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 10 DLE H : 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 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 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= 0.0254 USER MOD ----------------------------------------------------------------- HETATM 1 C FVA A 1 15.048 2.112 -2.005 1.00 0.00 C HETATM 2 N FVA A 1 14.652 3.014 -4.263 1.00 0.00 N HETATM 3 O FVA A 1 15.804 1.675 -1.161 1.00 0.00 O HETATM 4 CA FVA A 1 15.335 1.935 -3.496 1.00 0.00 C HETATM 5 CB FVA A 1 16.843 2.013 -3.739 1.00 0.00 C HETATM 6 CG1 FVA A 1 17.392 3.304 -3.130 1.00 0.00 C HETATM 7 CG2 FVA A 1 17.528 0.810 -3.085 1.00 0.00 C HETATM 14 O1 FVA A 1 15.073 2.019 -6.165 1.00 0.00 O HETATM 16 CN FVA A 1 14.271 2.552 -5.424 1.00 0.00 C HETATM 0 HG23 FVA A 1 17.332 0.818 -2.013 1.00 0.00 H new HETATM 0 HG22 FVA A 1 17.138 -0.111 -3.518 1.00 0.00 H new HETATM 0 HG21 FVA A 1 18.603 0.865 -3.258 1.00 0.00 H new HETATM 0 HG13 FVA A 1 16.905 4.161 -3.594 1.00 0.00 H new HETATM 0 HG12 FVA A 1 17.196 3.312 -2.058 1.00 0.00 H new HETATM 0 HG11 FVA A 1 18.467 3.360 -3.303 1.00 0.00 H new HETATM 0 HN FVA A 1 13.229 2.645 -5.729 1.00 0.00 H new HETATM 0 HB FVA A 1 17.039 2.005 -4.811 1.00 0.00 H new HETATM 0 HA FVA A 1 14.965 0.964 -3.825 1.00 0.00 H new HETATM 0 H FVA A 1 14.504 3.968 -3.932 1.00 0.00 H new ATOM 20 N GLY A 2 13.959 2.750 -1.674 1.00 0.00 N ATOM 21 CA GLY A 2 13.620 2.955 -0.237 1.00 0.00 C ATOM 22 C GLY A 2 13.666 1.613 0.495 1.00 0.00 C ATOM 23 O GLY A 2 14.715 1.147 0.893 1.00 0.00 O ATOM 0 H GLY A 2 13.289 3.139 -2.337 1.00 0.00 H new ATOM 0 HA2 GLY A 2 14.323 3.653 0.217 1.00 0.00 H new ATOM 0 HA3 GLY A 2 12.628 3.397 -0.146 1.00 0.00 H new ATOM 27 N ALA A 3 12.536 0.987 0.678 1.00 0.00 N ATOM 28 CA ALA A 3 12.514 -0.320 1.383 1.00 0.00 C ATOM 29 C ALA A 3 11.076 -0.846 1.470 1.00 0.00 C ATOM 30 O ALA A 3 10.124 -0.089 1.525 1.00 0.00 O ATOM 31 CB ALA A 3 13.080 -0.143 2.794 1.00 0.00 C ATOM 0 H ALA A 3 11.626 1.328 0.368 1.00 0.00 H new ATOM 0 HA ALA A 3 13.121 -1.037 0.830 1.00 0.00 H new ATOM 0 HB1 ALA A 3 13.065 -1.101 3.315 1.00 0.00 H new ATOM 0 HB2 ALA A 3 14.106 0.221 2.732 1.00 0.00 H new ATOM 0 HB3 ALA A 3 12.473 0.577 3.342 1.00 0.00 H new HETATM 37 N DLE A 4 10.916 -2.142 1.509 1.00 0.00 N HETATM 38 CA DLE A 4 9.552 -2.726 1.621 1.00 0.00 C HETATM 39 CB DLE A 4 9.568 -3.768 2.716 1.00 0.00 C HETATM 40 CG DLE A 4 9.764 -3.062 4.048 1.00 0.00 C HETATM 41 CD1 DLE A 4 9.361 -3.992 5.194 1.00 0.00 C HETATM 42 CD2 DLE A 4 11.230 -2.665 4.189 1.00 0.00 C HETATM 43 C DLE A 4 9.120 -3.395 0.313 1.00 0.00 C HETATM 44 O DLE A 4 9.666 -4.399 -0.101 1.00 0.00 O HETATM 0 HD23 DLE A 4 11.854 -3.558 4.151 1.00 0.00 H new HETATM 0 HD22 DLE A 4 11.506 -1.995 3.374 1.00 0.00 H new HETATM 0 HD21 DLE A 4 11.380 -2.158 5.142 1.00 0.00 H new HETATM 0 HD13 DLE A 4 8.313 -4.270 5.085 1.00 0.00 H new HETATM 0 HD12 DLE A 4 9.979 -4.890 5.169 1.00 0.00 H new HETATM 0 HD11 DLE A 4 9.504 -3.480 6.146 1.00 0.00 H new HETATM 0 HG DLE A 4 9.139 -2.170 4.086 1.00 0.00 H new HETATM 0 HB3 DLE A 4 8.634 -4.330 2.718 1.00 0.00 H new HETATM 0 HB2 DLE A 4 10.371 -4.485 2.545 1.00 0.00 H new HETATM 0 HA DLE A 4 8.848 -1.925 1.845 1.00 0.00 H new HETATM 0 H DLE A 4 11.662 -2.468 2.123 1.00 0.00 H new ATOM 56 N ALA A 5 8.124 -2.855 -0.323 1.00 0.00 N ATOM 57 CA ALA A 5 7.624 -3.448 -1.594 1.00 0.00 C ATOM 58 C ALA A 5 6.449 -2.609 -2.092 1.00 0.00 C ATOM 59 O ALA A 5 5.339 -3.086 -2.227 1.00 0.00 O ATOM 60 CB ALA A 5 7.158 -4.884 -1.343 1.00 0.00 C ATOM 0 H ALA A 5 7.628 -2.019 -0.015 1.00 0.00 H new ATOM 0 HA ALA A 5 8.419 -3.458 -2.339 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.792 -5.316 -2.275 1.00 0.00 H new ATOM 0 HB2 ALA A 5 7.993 -5.478 -0.971 1.00 0.00 H new ATOM 0 HB3 ALA A 5 6.356 -4.883 -0.605 1.00 0.00 H new HETATM 66 N DVA A 6 6.683 -1.355 -2.347 1.00 0.00 N HETATM 67 CA DVA A 6 5.583 -0.470 -2.816 1.00 0.00 C HETATM 68 CB DVA A 6 5.867 -0.017 -4.240 1.00 0.00 C HETATM 69 CG1 DVA A 6 6.575 -1.139 -5.002 1.00 0.00 C HETATM 70 CG2 DVA A 6 4.547 0.326 -4.942 1.00 0.00 C HETATM 71 C DVA A 6 5.525 0.751 -1.891 1.00 0.00 C HETATM 72 O DVA A 6 6.526 1.395 -1.659 1.00 0.00 O HETATM 0 HG23 DVA A 6 3.906 -0.556 -4.963 1.00 0.00 H new HETATM 0 HG22 DVA A 6 4.044 1.127 -4.400 1.00 0.00 H new HETATM 0 HG21 DVA A 6 4.751 0.651 -5.962 1.00 0.00 H new HETATM 0 HG13 DVA A 6 7.514 -1.381 -4.504 1.00 0.00 H new HETATM 0 HG12 DVA A 6 5.938 -2.023 -5.023 1.00 0.00 H new HETATM 0 HG11 DVA A 6 6.778 -0.814 -6.022 1.00 0.00 H new HETATM 0 HB DVA A 6 6.506 0.866 -4.219 1.00 0.00 H new HETATM 0 HA DVA A 6 4.633 -1.004 -2.797 1.00 0.00 H new ATOM 82 N VAL A 7 4.381 1.081 -1.346 1.00 0.00 N ATOM 83 CA VAL A 7 4.324 2.251 -0.434 1.00 0.00 C ATOM 84 C VAL A 7 3.094 2.168 0.484 1.00 0.00 C ATOM 85 O VAL A 7 2.225 3.014 0.459 1.00 0.00 O ATOM 86 CB VAL A 7 4.278 3.559 -1.233 1.00 0.00 C ATOM 87 CG1 VAL A 7 5.136 4.612 -0.529 1.00 0.00 C ATOM 88 CG2 VAL A 7 4.817 3.337 -2.651 1.00 0.00 C ATOM 0 H VAL A 7 3.497 0.594 -1.494 1.00 0.00 H new ATOM 0 HA VAL A 7 5.225 2.239 0.179 1.00 0.00 H new ATOM 0 HB VAL A 7 3.244 3.899 -1.295 1.00 0.00 H new ATOM 0 HG11 VAL A 7 5.106 5.543 -1.094 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.749 4.784 0.475 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.165 4.259 -0.466 1.00 0.00 H new ATOM 0 HG21 VAL A 7 4.778 4.274 -3.206 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.849 2.989 -2.598 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.208 2.589 -3.159 1.00 0.00 H new HETATM 98 N DVA A 8 3.068 1.184 1.334 1.00 0.00 N HETATM 99 CA DVA A 8 1.954 1.046 2.329 1.00 0.00 C HETATM 100 CB DVA A 8 2.540 1.423 3.680 1.00 0.00 C HETATM 101 CG1 DVA A 8 2.946 2.893 3.665 1.00 0.00 C HETATM 102 CG2 DVA A 8 1.519 1.166 4.788 1.00 0.00 C HETATM 103 C DVA A 8 1.423 -0.399 2.437 1.00 0.00 C HETATM 104 O DVA A 8 2.051 -1.250 3.036 1.00 0.00 O HETATM 0 HG23 DVA A 8 0.627 1.765 4.607 1.00 0.00 H new HETATM 0 HG22 DVA A 8 1.251 0.110 4.798 1.00 0.00 H new HETATM 0 HG21 DVA A 8 1.950 1.440 5.751 1.00 0.00 H new HETATM 0 HG13 DVA A 8 3.692 3.057 2.887 1.00 0.00 H new HETATM 0 HG12 DVA A 8 2.070 3.510 3.464 1.00 0.00 H new HETATM 0 HG11 DVA A 8 3.366 3.164 4.633 1.00 0.00 H new HETATM 0 HB DVA A 8 3.420 0.810 3.874 1.00 0.00 H new HETATM 0 HA DVA A 8 1.123 1.678 2.016 1.00 0.00 H new ATOM 114 N TRP A 9 0.254 -0.685 1.920 1.00 0.00 N ATOM 115 CA TRP A 9 -0.283 -2.076 2.063 1.00 0.00 C ATOM 116 C TRP A 9 -1.474 -2.291 1.134 1.00 0.00 C ATOM 117 O TRP A 9 -2.585 -2.455 1.582 1.00 0.00 O ATOM 118 CB TRP A 9 -0.761 -2.285 3.505 1.00 0.00 C ATOM 119 CG TRP A 9 -1.061 -3.731 3.736 1.00 0.00 C ATOM 120 CD1 TRP A 9 -2.255 -4.213 4.144 1.00 0.00 C ATOM 121 CD2 TRP A 9 -0.182 -4.884 3.589 1.00 0.00 C ATOM 122 NE1 TRP A 9 -2.169 -5.589 4.256 1.00 0.00 N ATOM 123 CE2 TRP A 9 -0.911 -6.050 3.923 1.00 0.00 C ATOM 124 CE3 TRP A 9 1.161 -5.030 3.201 1.00 0.00 C ATOM 125 CZ2 TRP A 9 -0.327 -7.316 3.874 1.00 0.00 C ATOM 126 CZ3 TRP A 9 1.753 -6.304 3.150 1.00 0.00 C ATOM 127 CH2 TRP A 9 1.010 -7.445 3.486 1.00 0.00 C ATOM 0 H TRP A 9 -0.343 -0.031 1.414 1.00 0.00 H new ATOM 0 HA TRP A 9 0.510 -2.780 1.808 1.00 0.00 H new ATOM 0 HB2 TRP A 9 0.004 -1.947 4.204 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -1.651 -1.685 3.693 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -3.134 -3.620 4.349 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.940 -6.189 4.549 1.00 0.00 H new ATOM 0 HE3 TRP A 9 1.742 -4.158 2.940 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -0.904 -8.191 4.134 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 2.786 -6.405 2.850 1.00 0.00 H new ATOM 0 HH2 TRP A 9 1.470 -8.421 3.445 1.00 0.00 H new HETATM 138 N DLE A 10 -1.267 -2.298 -0.147 1.00 0.00 N HETATM 139 CA DLE A 10 -2.423 -2.504 -1.064 1.00 0.00 C HETATM 140 CB DLE A 10 -2.298 -3.841 -1.809 1.00 0.00 C HETATM 141 CG DLE A 10 -0.838 -4.134 -2.157 1.00 0.00 C HETATM 142 CD1 DLE A 10 -0.628 -5.647 -2.239 1.00 0.00 C HETATM 143 CD2 DLE A 10 -0.510 -3.504 -3.510 1.00 0.00 C HETATM 144 C DLE A 10 -2.485 -1.345 -2.055 1.00 0.00 C HETATM 145 O DLE A 10 -1.575 -1.118 -2.827 1.00 0.00 O HETATM 0 HD23 DLE A 10 -1.161 -3.926 -4.275 1.00 0.00 H new HETATM 0 HD22 DLE A 10 -0.665 -2.426 -3.457 1.00 0.00 H new HETATM 0 HD21 DLE A 10 0.530 -3.709 -3.764 1.00 0.00 H new HETATM 0 HD13 DLE A 10 -0.871 -6.101 -1.278 1.00 0.00 H new HETATM 0 HD12 DLE A 10 -1.276 -6.063 -3.010 1.00 0.00 H new HETATM 0 HD11 DLE A 10 0.412 -5.857 -2.487 1.00 0.00 H new HETATM 0 HG DLE A 10 -0.187 -3.718 -1.388 1.00 0.00 H new HETATM 0 HB3 DLE A 10 -2.698 -4.645 -1.192 1.00 0.00 H new HETATM 0 HB2 DLE A 10 -2.895 -3.812 -2.720 1.00 0.00 H new HETATM 0 HA DLE A 10 -3.343 -2.534 -0.480 1.00 0.00 H new ATOM 157 N TRP A 11 -3.553 -0.597 -2.019 1.00 0.00 N ATOM 158 CA TRP A 11 -3.688 0.569 -2.929 1.00 0.00 C ATOM 159 C TRP A 11 -5.037 1.242 -2.677 1.00 0.00 C ATOM 160 O TRP A 11 -6.079 0.748 -3.063 1.00 0.00 O ATOM 161 CB TRP A 11 -3.595 0.122 -4.385 1.00 0.00 C ATOM 162 CG TRP A 11 -3.342 1.320 -5.239 1.00 0.00 C ATOM 163 CD1 TRP A 11 -4.264 2.250 -5.554 1.00 0.00 C ATOM 164 CD2 TRP A 11 -2.106 1.744 -5.875 1.00 0.00 C ATOM 165 NE1 TRP A 11 -3.681 3.208 -6.362 1.00 0.00 N ATOM 166 CE2 TRP A 11 -2.348 2.941 -6.586 1.00 0.00 C ATOM 167 CE3 TRP A 11 -0.815 1.205 -5.907 1.00 0.00 C ATOM 168 CZ2 TRP A 11 -1.342 3.582 -7.304 1.00 0.00 C ATOM 169 CZ3 TRP A 11 0.208 1.845 -6.628 1.00 0.00 C ATOM 170 CH2 TRP A 11 -0.057 3.032 -7.327 1.00 0.00 C ATOM 0 H TRP A 11 -4.343 -0.747 -1.392 1.00 0.00 H new ATOM 0 HA TRP A 11 -2.880 1.274 -2.734 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -2.792 -0.605 -4.506 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.519 -0.370 -4.689 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -5.294 2.248 -5.228 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.176 4.013 -6.745 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.603 0.290 -5.374 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.553 4.496 -7.839 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 1.201 1.421 -6.644 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.730 3.520 -7.882 1.00 0.00 H new HETATM 181 N DLE A 12 -5.018 2.364 -2.021 1.00 0.00 N HETATM 182 CA DLE A 12 -6.286 3.089 -1.719 1.00 0.00 C HETATM 183 CB DLE A 12 -6.203 4.539 -2.221 1.00 0.00 C HETATM 184 CG DLE A 12 -5.302 4.639 -3.458 1.00 0.00 C HETATM 185 CD1 DLE A 12 -6.136 4.417 -4.720 1.00 0.00 C HETATM 186 CD2 DLE A 12 -4.673 6.033 -3.509 1.00 0.00 C HETATM 187 C DLE A 12 -6.503 3.105 -0.201 1.00 0.00 C HETATM 188 O DLE A 12 -5.566 3.018 0.567 1.00 0.00 O HETATM 0 HD23 DLE A 12 -5.460 6.785 -3.567 1.00 0.00 H new HETATM 0 HD22 DLE A 12 -4.080 6.198 -2.610 1.00 0.00 H new HETATM 0 HD21 DLE A 12 -4.031 6.111 -4.386 1.00 0.00 H new HETATM 0 HD13 DLE A 12 -6.593 3.428 -4.685 1.00 0.00 H new HETATM 0 HD12 DLE A 12 -6.916 5.176 -4.779 1.00 0.00 H new HETATM 0 HD11 DLE A 12 -5.494 4.489 -5.598 1.00 0.00 H new HETATM 0 HG DLE A 12 -4.521 3.881 -3.402 1.00 0.00 H new HETATM 0 HB3 DLE A 12 -7.202 4.902 -2.463 1.00 0.00 H new HETATM 0 HB2 DLE A 12 -5.814 5.180 -1.430 1.00 0.00 H new HETATM 0 HA DLE A 12 -7.112 2.582 -2.218 1.00 0.00 H new ATOM 200 N TRP A 13 -7.728 3.226 0.239 1.00 0.00 N ATOM 201 CA TRP A 13 -7.990 3.259 1.708 1.00 0.00 C ATOM 202 C TRP A 13 -9.122 2.290 2.059 1.00 0.00 C ATOM 203 O TRP A 13 -10.200 2.351 1.504 1.00 0.00 O ATOM 204 CB TRP A 13 -8.395 4.677 2.117 1.00 0.00 C ATOM 205 CG TRP A 13 -8.174 4.861 3.585 1.00 0.00 C ATOM 206 CD1 TRP A 13 -9.150 5.082 4.495 1.00 0.00 C ATOM 207 CD2 TRP A 13 -6.919 4.846 4.325 1.00 0.00 C ATOM 208 NE1 TRP A 13 -8.574 5.205 5.747 1.00 0.00 N ATOM 209 CE2 TRP A 13 -7.201 5.065 5.694 1.00 0.00 C ATOM 210 CE3 TRP A 13 -5.577 4.665 3.945 1.00 0.00 C ATOM 211 CZ2 TRP A 13 -6.187 5.105 6.652 1.00 0.00 C ATOM 212 CZ3 TRP A 13 -4.553 4.703 4.908 1.00 0.00 C ATOM 213 CH2 TRP A 13 -4.859 4.922 6.257 1.00 0.00 C ATOM 0 H TRP A 13 -8.555 3.303 -0.353 1.00 0.00 H new ATOM 0 HA TRP A 13 -7.086 2.963 2.240 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -7.811 5.408 1.557 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -9.443 4.851 1.873 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -10.206 5.151 4.280 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -9.099 5.378 6.604 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -5.331 4.496 2.907 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -6.427 5.276 7.691 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.526 4.563 4.606 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -4.068 4.949 6.992 1.00 0.00 H new HETATM 224 N DLE A 14 -8.889 1.401 2.986 1.00 0.00 N HETATM 225 CA DLE A 14 -9.954 0.434 3.380 1.00 0.00 C HETATM 226 CB DLE A 14 -9.438 -0.459 4.510 1.00 0.00 C HETATM 227 CG DLE A 14 -9.695 0.222 5.855 1.00 0.00 C HETATM 228 CD1 DLE A 14 -11.195 0.228 6.149 1.00 0.00 C HETATM 229 CD2 DLE A 14 -8.963 -0.543 6.961 1.00 0.00 C HETATM 230 C DLE A 14 -10.332 -0.438 2.181 1.00 0.00 C HETATM 231 O DLE A 14 -9.693 -0.403 1.148 1.00 0.00 O HETATM 0 HD23 DLE A 14 -9.329 -1.569 6.997 1.00 0.00 H new HETATM 0 HD22 DLE A 14 -7.893 -0.547 6.754 1.00 0.00 H new HETATM 0 HD21 DLE A 14 -9.145 -0.059 7.920 1.00 0.00 H new HETATM 0 HD13 DLE A 14 -11.718 0.772 5.362 1.00 0.00 H new HETATM 0 HD12 DLE A 14 -11.562 -0.797 6.187 1.00 0.00 H new HETATM 0 HD11 DLE A 14 -11.376 0.714 7.108 1.00 0.00 H new HETATM 0 HG DLE A 14 -9.329 1.248 5.817 1.00 0.00 H new HETATM 0 HB3 DLE A 14 -9.937 -1.428 4.479 1.00 0.00 H new HETATM 0 HB2 DLE A 14 -8.372 -0.646 4.383 1.00 0.00 H new HETATM 0 HA DLE A 14 -10.832 0.985 3.717 1.00 0.00 H new HETATM 0 H DLE A 14 -7.986 1.387 3.461 1.00 0.00 H new ATOM 243 N TRP A 15 -11.366 -1.222 2.315 1.00 0.00 N ATOM 244 CA TRP A 15 -11.790 -2.101 1.189 1.00 0.00 C ATOM 245 C TRP A 15 -12.620 -1.289 0.194 1.00 0.00 C ATOM 246 O TRP A 15 -12.630 -0.075 0.222 1.00 0.00 O ATOM 247 CB TRP A 15 -12.630 -3.257 1.734 1.00 0.00 C ATOM 248 CG TRP A 15 -11.930 -4.548 1.460 1.00 0.00 C ATOM 249 CD1 TRP A 15 -12.224 -5.392 0.444 1.00 0.00 C ATOM 250 CD2 TRP A 15 -10.827 -5.155 2.191 1.00 0.00 C ATOM 251 NE1 TRP A 15 -11.372 -6.479 0.506 1.00 0.00 N ATOM 252 CE2 TRP A 15 -10.493 -6.380 1.566 1.00 0.00 C ATOM 253 CE3 TRP A 15 -10.091 -4.767 3.325 1.00 0.00 C ATOM 254 CZ2 TRP A 15 -9.464 -7.191 2.048 1.00 0.00 C ATOM 255 CZ3 TRP A 15 -9.055 -5.580 3.814 1.00 0.00 C ATOM 256 CH2 TRP A 15 -8.742 -6.790 3.176 1.00 0.00 C ATOM 0 H TRP A 15 -11.937 -1.292 3.157 1.00 0.00 H new ATOM 0 HA TRP A 15 -10.909 -2.499 0.686 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -12.786 -3.135 2.806 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -13.615 -3.258 1.267 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -12.998 -5.241 -0.294 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -11.391 -7.259 -0.151 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -10.324 -3.838 3.823 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -9.227 -8.121 1.553 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -8.496 -5.272 4.686 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -7.944 -7.411 3.556 1.00 0.00 H new HETATM 267 CA ETA A 16 -14.145 -1.217 -1.686 1.00 0.00 C HETATM 268 N ETA A 16 -13.317 -1.951 -0.688 1.00 0.00 N HETATM 269 CB ETA A 16 -15.616 -1.591 -1.504 1.00 0.00 C HETATM 270 O ETA A 16 -16.404 -0.853 -2.427 1.00 0.00 O HETATM 0 HO ETA A 16 -17.348 -1.091 -2.315 1.00 0.00 H new HETATM 0 HB2 ETA A 16 -15.754 -2.660 -1.664 1.00 0.00 H new HETATM 0 HB1 ETA A 16 -15.934 -1.377 -0.484 1.00 0.00 H new HETATM 0 HA2 ETA A 16 -14.014 -0.142 -1.562 1.00 0.00 H new HETATM 0 HA1 ETA A 16 -13.819 -1.463 -2.696 1.00 0.00 H new TER 277 ETA A 16 HETATM 278 C FVA B 1 14.329 -4.286 1.936 1.00 0.00 C HETATM 279 N FVA B 1 14.239 -5.410 4.132 1.00 0.00 N HETATM 280 O FVA B 1 15.143 -3.927 1.106 1.00 0.00 O HETATM 281 CA FVA B 1 14.608 -4.145 3.433 1.00 0.00 C HETATM 282 CB FVA B 1 16.096 -3.860 3.651 1.00 0.00 C HETATM 283 CG1 FVA B 1 16.357 -3.603 5.137 1.00 0.00 C HETATM 284 CG2 FVA B 1 16.917 -5.068 3.193 1.00 0.00 C HETATM 291 O1 FVA B 1 12.137 -6.015 4.176 1.00 0.00 O HETATM 293 CN FVA B 1 13.026 -5.309 4.606 1.00 0.00 C HETATM 0 HG23 FVA B 1 16.626 -5.946 3.770 1.00 0.00 H new HETATM 0 HG22 FVA B 1 16.733 -5.253 2.135 1.00 0.00 H new HETATM 0 HG21 FVA B 1 17.977 -4.867 3.347 1.00 0.00 H new HETATM 0 HG13 FVA B 1 15.772 -2.744 5.466 1.00 0.00 H new HETATM 0 HG12 FVA B 1 16.068 -4.481 5.714 1.00 0.00 H new HETATM 0 HG11 FVA B 1 17.417 -3.400 5.291 1.00 0.00 H new HETATM 0 HN FVA B 1 12.811 -4.586 5.393 1.00 0.00 H new HETATM 0 HB FVA B 1 16.385 -2.981 3.075 1.00 0.00 H new HETATM 0 HA FVA B 1 14.016 -3.322 3.834 1.00 0.00 H new HETATM 0 H FVA B 1 14.841 -6.228 4.225 1.00 0.00 H new ATOM 297 N GLY B 2 13.186 -4.806 1.580 1.00 0.00 N ATOM 298 CA GLY B 2 12.857 -4.968 0.135 1.00 0.00 C ATOM 299 C GLY B 2 13.154 -3.663 -0.606 1.00 0.00 C ATOM 300 O GLY B 2 14.273 -3.402 -0.999 1.00 0.00 O ATOM 0 H GLY B 2 12.466 -5.126 2.227 1.00 0.00 H new ATOM 0 HA2 GLY B 2 13.442 -5.783 -0.293 1.00 0.00 H new ATOM 0 HA3 GLY B 2 11.806 -5.234 0.018 1.00 0.00 H new ATOM 304 N ALA B 3 12.159 -2.839 -0.797 1.00 0.00 N ATOM 305 CA ALA B 3 12.386 -1.553 -1.506 1.00 0.00 C ATOM 306 C ALA B 3 11.070 -0.773 -1.608 1.00 0.00 C ATOM 307 O ALA B 3 9.998 -1.341 -1.711 1.00 0.00 O ATOM 308 CB ALA B 3 12.924 -1.832 -2.911 1.00 0.00 C ATOM 0 H ALA B 3 11.200 -3.003 -0.492 1.00 0.00 H new ATOM 0 HA ALA B 3 13.111 -0.960 -0.948 1.00 0.00 H new ATOM 0 HB1 ALA B 3 13.090 -0.889 -3.431 1.00 0.00 H new ATOM 0 HB2 ALA B 3 13.865 -2.377 -2.839 1.00 0.00 H new ATOM 0 HB3 ALA B 3 12.200 -2.429 -3.466 1.00 0.00 H new HETATM 314 N DLE B 4 11.150 0.530 -1.600 1.00 0.00 N HETATM 315 CA DLE B 4 9.918 1.358 -1.716 1.00 0.00 C HETATM 316 CB DLE B 4 10.140 2.428 -2.777 1.00 0.00 C HETATM 317 CG DLE B 4 10.243 1.825 -4.192 1.00 0.00 C HETATM 318 CD1 DLE B 4 10.446 0.304 -4.152 1.00 0.00 C HETATM 319 CD2 DLE B 4 8.962 2.143 -4.955 1.00 0.00 C HETATM 320 C DLE B 4 9.608 2.052 -0.387 1.00 0.00 C HETATM 321 O DLE B 4 10.321 2.935 0.050 1.00 0.00 O HETATM 0 HD23 DLE B 4 8.109 1.711 -4.431 1.00 0.00 H new HETATM 0 HD22 DLE B 4 8.837 3.224 -5.022 1.00 0.00 H new HETATM 0 HD21 DLE B 4 9.022 1.722 -5.958 1.00 0.00 H new HETATM 0 HD13 DLE B 4 11.366 0.074 -3.615 1.00 0.00 H new HETATM 0 HD12 DLE B 4 9.603 -0.162 -3.643 1.00 0.00 H new HETATM 0 HD11 DLE B 4 10.514 -0.081 -5.170 1.00 0.00 H new HETATM 0 HG DLE B 4 11.109 2.262 -4.688 1.00 0.00 H new HETATM 0 HB3 DLE B 4 9.319 3.144 -2.747 1.00 0.00 H new HETATM 0 HB2 DLE B 4 11.053 2.979 -2.551 1.00 0.00 H new HETATM 0 HA DLE B 4 9.084 0.709 -1.986 1.00 0.00 H new HETATM 0 H DLE B 4 11.959 0.734 -2.187 1.00 0.00 H new ATOM 333 N ALA B 5 8.540 1.673 0.242 1.00 0.00 N ATOM 334 CA ALA B 5 8.161 2.308 1.535 1.00 0.00 C ATOM 335 C ALA B 5 6.864 1.675 2.039 1.00 0.00 C ATOM 336 O ALA B 5 5.855 2.333 2.194 1.00 0.00 O ATOM 337 CB ALA B 5 7.954 3.810 1.329 1.00 0.00 C ATOM 0 H ALA B 5 7.904 0.944 -0.083 1.00 0.00 H new ATOM 0 HA ALA B 5 8.954 2.154 2.267 1.00 0.00 H new ATOM 0 HB1 ALA B 5 7.677 4.272 2.276 1.00 0.00 H new ATOM 0 HB2 ALA B 5 8.878 4.258 0.963 1.00 0.00 H new ATOM 0 HB3 ALA B 5 7.160 3.971 0.600 1.00 0.00 H new HETATM 343 N DVA B 6 6.883 0.396 2.282 1.00 0.00 N HETATM 344 CA DVA B 6 5.652 -0.293 2.763 1.00 0.00 C HETATM 345 CB DVA B 6 5.883 -0.815 4.176 1.00 0.00 C HETATM 346 CG1 DVA B 6 6.830 0.124 4.927 1.00 0.00 C HETATM 347 CG2 DVA B 6 4.547 -0.894 4.924 1.00 0.00 C HETATM 348 C DVA B 6 5.358 -1.471 1.828 1.00 0.00 C HETATM 349 O DVA B 6 6.226 -2.271 1.551 1.00 0.00 O HETATM 0 HG23 DVA B 6 4.099 0.098 4.975 1.00 0.00 H new HETATM 0 HG22 DVA B 6 3.874 -1.569 4.396 1.00 0.00 H new HETATM 0 HG21 DVA B 6 4.717 -1.268 5.934 1.00 0.00 H new HETATM 0 HG13 DVA B 6 7.784 0.176 4.402 1.00 0.00 H new HETATM 0 HG12 DVA B 6 6.390 1.120 4.978 1.00 0.00 H new HETATM 0 HG11 DVA B 6 6.992 -0.254 5.937 1.00 0.00 H new HETATM 0 HB DVA B 6 6.327 -1.809 4.120 1.00 0.00 H new HETATM 0 HA DVA B 6 4.812 0.401 2.769 1.00 0.00 H new ATOM 359 N VAL B 7 4.156 -1.594 1.325 1.00 0.00 N ATOM 360 CA VAL B 7 3.864 -2.721 0.402 1.00 0.00 C ATOM 361 C VAL B 7 2.642 -2.405 -0.471 1.00 0.00 C ATOM 362 O VAL B 7 1.623 -3.062 -0.404 1.00 0.00 O ATOM 363 CB VAL B 7 3.614 -4.015 1.182 1.00 0.00 C ATOM 364 CG1 VAL B 7 4.253 -5.187 0.433 1.00 0.00 C ATOM 365 CG2 VAL B 7 4.231 -3.916 2.581 1.00 0.00 C ATOM 0 H VAL B 7 3.374 -0.967 1.514 1.00 0.00 H new ATOM 0 HA VAL B 7 4.735 -2.857 -0.239 1.00 0.00 H new ATOM 0 HB VAL B 7 2.539 -4.172 1.276 1.00 0.00 H new ATOM 0 HG11 VAL B 7 4.078 -6.110 0.985 1.00 0.00 H new ATOM 0 HG12 VAL B 7 3.811 -5.268 -0.560 1.00 0.00 H new ATOM 0 HG13 VAL B 7 5.326 -5.018 0.340 1.00 0.00 H new ATOM 0 HG21 VAL B 7 4.047 -4.842 3.126 1.00 0.00 H new ATOM 0 HG22 VAL B 7 5.305 -3.754 2.494 1.00 0.00 H new ATOM 0 HG23 VAL B 7 3.780 -3.082 3.119 1.00 0.00 H new HETATM 375 N DVA B 8 2.781 -1.443 -1.332 1.00 0.00 N HETATM 376 CA DVA B 8 1.685 -1.091 -2.291 1.00 0.00 C HETATM 377 CB DVA B 8 2.150 -1.565 -3.657 1.00 0.00 C HETATM 378 CG1 DVA B 8 2.264 -3.086 -3.651 1.00 0.00 C HETATM 379 CG2 DVA B 8 1.165 -1.115 -4.734 1.00 0.00 C HETATM 380 C DVA B 8 1.433 0.429 -2.372 1.00 0.00 C HETATM 381 O DVA B 8 2.210 1.162 -2.953 1.00 0.00 O HETATM 0 HG23 DVA B 8 0.181 -1.536 -4.526 1.00 0.00 H new HETATM 0 HG22 DVA B 8 1.101 -0.027 -4.737 1.00 0.00 H new HETATM 0 HG21 DVA B 8 1.509 -1.461 -5.709 1.00 0.00 H new HETATM 0 HG13 DVA B 8 2.985 -3.394 -2.893 1.00 0.00 H new HETATM 0 HG12 DVA B 8 1.291 -3.523 -3.425 1.00 0.00 H new HETATM 0 HG11 DVA B 8 2.598 -3.430 -4.630 1.00 0.00 H new HETATM 0 HB DVA B 8 3.125 -1.131 -3.877 1.00 0.00 H new HETATM 0 HA DVA B 8 0.757 -1.556 -1.960 1.00 0.00 H new ATOM 391 N TRP B 9 0.336 0.914 -1.846 1.00 0.00 N ATOM 392 CA TRP B 9 0.062 2.381 -1.952 1.00 0.00 C ATOM 393 C TRP B 9 -1.037 2.794 -0.973 1.00 0.00 C ATOM 394 O TRP B 9 -2.130 3.121 -1.376 1.00 0.00 O ATOM 395 CB TRP B 9 -0.419 2.707 -3.370 1.00 0.00 C ATOM 396 CG TRP B 9 -0.401 4.186 -3.579 1.00 0.00 C ATOM 397 CD1 TRP B 9 -1.481 4.929 -3.906 1.00 0.00 C ATOM 398 CD2 TRP B 9 0.720 5.113 -3.486 1.00 0.00 C ATOM 399 NE1 TRP B 9 -1.097 6.253 -4.017 1.00 0.00 N ATOM 400 CE2 TRP B 9 0.250 6.418 -3.767 1.00 0.00 C ATOM 401 CE3 TRP B 9 2.084 4.950 -3.187 1.00 0.00 C ATOM 402 CZ2 TRP B 9 1.103 7.521 -3.751 1.00 0.00 C ATOM 403 CZ3 TRP B 9 2.946 6.060 -3.170 1.00 0.00 C ATOM 404 CH2 TRP B 9 2.455 7.342 -3.452 1.00 0.00 C ATOM 0 H TRP B 9 -0.372 0.368 -1.355 1.00 0.00 H new ATOM 0 HA TRP B 9 0.981 2.919 -1.720 1.00 0.00 H new ATOM 0 HB2 TRP B 9 0.222 2.218 -4.103 1.00 0.00 H new ATOM 0 HB3 TRP B 9 -1.427 2.321 -3.520 1.00 0.00 H new ATOM 0 HD1 TRP B 9 -2.481 4.551 -4.056 1.00 0.00 H new ATOM 0 HE1 TRP B 9 -1.732 7.015 -4.255 1.00 0.00 H new ATOM 0 HE3 TRP B 9 2.472 3.966 -2.969 1.00 0.00 H new ATOM 0 HZ2 TRP B 9 0.720 8.507 -3.968 1.00 0.00 H new ATOM 0 HZ3 TRP B 9 3.992 5.924 -2.938 1.00 0.00 H new ATOM 0 HH2 TRP B 9 3.122 8.191 -3.438 1.00 0.00 H new HETATM 415 N DLE B 10 -0.772 2.791 0.302 1.00 0.00 N HETATM 416 CA DLE B 10 -1.840 3.189 1.262 1.00 0.00 C HETATM 417 CB DLE B 10 -1.456 4.478 2.008 1.00 0.00 C HETATM 418 CG DLE B 10 0.040 4.495 2.327 1.00 0.00 C HETATM 419 CD1 DLE B 10 0.521 5.944 2.433 1.00 0.00 C HETATM 420 CD2 DLE B 10 0.277 3.786 3.658 1.00 0.00 C HETATM 421 C DLE B 10 -2.076 2.052 2.255 1.00 0.00 C HETATM 422 O DLE B 10 -1.198 1.658 2.994 1.00 0.00 O HETATM 0 HD23 DLE B 10 -0.271 4.301 4.447 1.00 0.00 H new HETATM 0 HD22 DLE B 10 -0.070 2.755 3.588 1.00 0.00 H new HETATM 0 HD21 DLE B 10 1.342 3.795 3.891 1.00 0.00 H new HETATM 0 HD13 DLE B 10 0.345 6.456 1.487 1.00 0.00 H new HETATM 0 HD12 DLE B 10 -0.026 6.452 3.227 1.00 0.00 H new HETATM 0 HD11 DLE B 10 1.587 5.958 2.660 1.00 0.00 H new HETATM 0 HG DLE B 10 0.589 3.986 1.535 1.00 0.00 H new HETATM 0 HB3 DLE B 10 -1.713 5.346 1.400 1.00 0.00 H new HETATM 0 HB2 DLE B 10 -2.030 4.554 2.931 1.00 0.00 H new HETATM 0 HA DLE B 10 -2.758 3.385 0.707 1.00 0.00 H new ATOM 434 N TRP B 11 -3.262 1.509 2.254 1.00 0.00 N ATOM 435 CA TRP B 11 -3.578 0.384 3.165 1.00 0.00 C ATOM 436 C TRP B 11 -5.030 -0.026 2.953 1.00 0.00 C ATOM 437 O TRP B 11 -5.952 0.686 3.299 1.00 0.00 O ATOM 438 CB TRP B 11 -3.368 0.791 4.619 1.00 0.00 C ATOM 439 CG TRP B 11 -3.332 -0.447 5.453 1.00 0.00 C ATOM 440 CD1 TRP B 11 -4.398 -1.228 5.726 1.00 0.00 C ATOM 441 CD2 TRP B 11 -2.193 -1.069 6.103 1.00 0.00 C ATOM 442 NE1 TRP B 11 -3.989 -2.282 6.522 1.00 0.00 N ATOM 443 CE2 TRP B 11 -2.636 -2.228 6.781 1.00 0.00 C ATOM 444 CE3 TRP B 11 -0.836 -0.737 6.173 1.00 0.00 C ATOM 445 CZ2 TRP B 11 -1.756 -3.030 7.507 1.00 0.00 C ATOM 446 CZ3 TRP B 11 0.058 -1.540 6.900 1.00 0.00 C ATOM 447 CH2 TRP B 11 -0.403 -2.686 7.568 1.00 0.00 C ATOM 0 H TRP B 11 -4.031 1.803 1.652 1.00 0.00 H new ATOM 0 HA TRP B 11 -2.914 -0.452 2.944 1.00 0.00 H new ATOM 0 HB2 TRP B 11 -2.437 1.348 4.726 1.00 0.00 H new ATOM 0 HB3 TRP B 11 -4.173 1.448 4.949 1.00 0.00 H new ATOM 0 HD1 TRP B 11 -5.407 -1.058 5.379 1.00 0.00 H new ATOM 0 HE1 TRP B 11 -4.611 -3.009 6.874 1.00 0.00 H new ATOM 0 HE3 TRP B 11 -0.473 0.144 5.664 1.00 0.00 H new ATOM 0 HZ2 TRP B 11 -2.117 -3.910 8.018 1.00 0.00 H new ATOM 0 HZ3 TRP B 11 1.104 -1.275 6.945 1.00 0.00 H new ATOM 0 HH2 TRP B 11 0.287 -3.300 8.128 1.00 0.00 H new HETATM 458 N DLE B 12 -5.230 -1.167 2.377 1.00 0.00 N HETATM 459 CA DLE B 12 -6.612 -1.653 2.114 1.00 0.00 C HETATM 460 CB DLE B 12 -6.754 -3.116 2.566 1.00 0.00 C HETATM 461 CG DLE B 12 -5.877 -3.394 3.796 1.00 0.00 C HETATM 462 CD1 DLE B 12 -6.722 -3.293 5.066 1.00 0.00 C HETATM 463 CD2 DLE B 12 -5.294 -4.805 3.688 1.00 0.00 C HETATM 464 C DLE B 12 -6.879 -1.564 0.608 1.00 0.00 C HETATM 465 O DLE B 12 -6.198 -0.857 -0.107 1.00 0.00 O HETATM 0 HD23 DLE B 12 -6.105 -5.532 3.645 1.00 0.00 H new HETATM 0 HD22 DLE B 12 -4.691 -4.881 2.783 1.00 0.00 H new HETATM 0 HD21 DLE B 12 -4.670 -5.009 4.558 1.00 0.00 H new HETATM 0 HD13 DLE B 12 -7.144 -2.291 5.143 1.00 0.00 H new HETATM 0 HD12 DLE B 12 -7.529 -4.025 5.025 1.00 0.00 H new HETATM 0 HD11 DLE B 12 -6.096 -3.491 5.936 1.00 0.00 H new HETATM 0 HG DLE B 12 -5.071 -2.662 3.840 1.00 0.00 H new HETATM 0 HB3 DLE B 12 -7.797 -3.329 2.801 1.00 0.00 H new HETATM 0 HB2 DLE B 12 -6.468 -3.782 1.752 1.00 0.00 H new HETATM 0 HA DLE B 12 -7.326 -1.042 2.666 1.00 0.00 H new HETATM 0 H DLE B 12 -4.542 -1.790 2.801 1.00 0.00 H new ATOM 477 N TRP B 13 -7.850 -2.283 0.116 1.00 0.00 N ATOM 478 CA TRP B 13 -8.137 -2.241 -1.348 1.00 0.00 C ATOM 479 C TRP B 13 -9.324 -1.314 -1.624 1.00 0.00 C ATOM 480 O TRP B 13 -10.389 -1.471 -1.063 1.00 0.00 O ATOM 481 CB TRP B 13 -8.466 -3.652 -1.841 1.00 0.00 C ATOM 482 CG TRP B 13 -8.493 -3.664 -3.336 1.00 0.00 C ATOM 483 CD1 TRP B 13 -9.542 -3.277 -4.097 1.00 0.00 C ATOM 484 CD2 TRP B 13 -7.446 -4.077 -4.260 1.00 0.00 C ATOM 485 NE1 TRP B 13 -9.206 -3.427 -5.430 1.00 0.00 N ATOM 486 CE2 TRP B 13 -7.924 -3.916 -5.583 1.00 0.00 C ATOM 487 CE3 TRP B 13 -6.140 -4.570 -4.082 1.00 0.00 C ATOM 488 CZ2 TRP B 13 -7.135 -4.233 -6.688 1.00 0.00 C ATOM 489 CZ3 TRP B 13 -5.344 -4.890 -5.193 1.00 0.00 C ATOM 490 CH2 TRP B 13 -5.840 -4.722 -6.494 1.00 0.00 C ATOM 0 H TRP B 13 -8.456 -2.896 0.661 1.00 0.00 H new ATOM 0 HA TRP B 13 -7.260 -1.862 -1.874 1.00 0.00 H new ATOM 0 HB2 TRP B 13 -7.722 -4.359 -1.474 1.00 0.00 H new ATOM 0 HB3 TRP B 13 -9.431 -3.971 -1.447 1.00 0.00 H new ATOM 0 HD1 TRP B 13 -10.487 -2.911 -3.725 1.00 0.00 H new ATOM 0 HE1 TRP B 13 -9.829 -3.204 -6.206 1.00 0.00 H new ATOM 0 HE3 TRP B 13 -5.748 -4.703 -3.085 1.00 0.00 H new ATOM 0 HZ2 TRP B 13 -7.522 -4.102 -7.688 1.00 0.00 H new ATOM 0 HZ3 TRP B 13 -4.343 -5.268 -5.045 1.00 0.00 H new ATOM 0 HH2 TRP B 13 -5.222 -4.970 -7.345 1.00 0.00 H new HETATM 501 N DLE B 14 -9.151 -0.352 -2.490 1.00 0.00 N HETATM 502 CA DLE B 14 -10.272 0.579 -2.805 1.00 0.00 C HETATM 503 CB DLE B 14 -9.805 1.606 -3.840 1.00 0.00 C HETATM 504 CG DLE B 14 -9.328 0.878 -5.097 1.00 0.00 C HETATM 505 CD1 DLE B 14 -10.538 0.429 -5.918 1.00 0.00 C HETATM 506 CD2 DLE B 14 -8.466 1.822 -5.938 1.00 0.00 C HETATM 507 C DLE B 14 -10.707 1.301 -1.530 1.00 0.00 C HETATM 508 O DLE B 14 -10.065 1.201 -0.504 1.00 0.00 O HETATM 0 HD23 DLE B 14 -9.054 2.694 -6.225 1.00 0.00 H new HETATM 0 HD22 DLE B 14 -7.603 2.143 -5.355 1.00 0.00 H new HETATM 0 HD21 DLE B 14 -8.126 1.303 -6.834 1.00 0.00 H new HETATM 0 HD13 DLE B 14 -11.153 -0.244 -5.321 1.00 0.00 H new HETATM 0 HD12 DLE B 14 -11.127 1.300 -6.205 1.00 0.00 H new HETATM 0 HD11 DLE B 14 -10.197 -0.090 -6.814 1.00 0.00 H new HETATM 0 HG DLE B 14 -8.740 0.007 -4.809 1.00 0.00 H new HETATM 0 HB3 DLE B 14 -10.620 2.286 -4.087 1.00 0.00 H new HETATM 0 HB2 DLE B 14 -8.998 2.212 -3.429 1.00 0.00 H new HETATM 0 HA DLE B 14 -11.113 0.014 -3.207 1.00 0.00 H new HETATM 0 H DLE B 14 -8.248 -0.237 -2.950 1.00 0.00 H new ATOM 520 N TRP B 15 -11.794 2.022 -1.582 1.00 0.00 N ATOM 521 CA TRP B 15 -12.265 2.742 -0.365 1.00 0.00 C ATOM 522 C TRP B 15 -13.724 3.176 -0.554 1.00 0.00 C ATOM 523 O TRP B 15 -14.379 2.791 -1.504 1.00 0.00 O ATOM 524 CB TRP B 15 -11.366 3.965 -0.114 1.00 0.00 C ATOM 525 CG TRP B 15 -11.860 5.154 -0.883 1.00 0.00 C ATOM 526 CD1 TRP B 15 -12.648 6.130 -0.378 1.00 0.00 C ATOM 527 CD2 TRP B 15 -11.610 5.509 -2.274 1.00 0.00 C ATOM 528 NE1 TRP B 15 -12.901 7.060 -1.368 1.00 0.00 N ATOM 529 CE2 TRP B 15 -12.282 6.723 -2.556 1.00 0.00 C ATOM 530 CE3 TRP B 15 -10.874 4.905 -3.309 1.00 0.00 C ATOM 531 CZ2 TRP B 15 -12.227 7.313 -3.818 1.00 0.00 C ATOM 532 CZ3 TRP B 15 -10.816 5.497 -4.581 1.00 0.00 C ATOM 533 CH2 TRP B 15 -11.491 6.700 -4.835 1.00 0.00 C ATOM 0 H TRP B 15 -12.375 2.143 -2.412 1.00 0.00 H new ATOM 0 HA TRP B 15 -12.208 2.080 0.499 1.00 0.00 H new ATOM 0 HB2 TRP B 15 -11.348 4.197 0.951 1.00 0.00 H new ATOM 0 HB3 TRP B 15 -10.342 3.736 -0.408 1.00 0.00 H new ATOM 0 HD1 TRP B 15 -13.019 6.175 0.635 1.00 0.00 H new ATOM 0 HE1 TRP B 15 -13.475 7.893 -1.238 1.00 0.00 H new ATOM 0 HE3 TRP B 15 -10.350 3.979 -3.124 1.00 0.00 H new ATOM 0 HZ2 TRP B 15 -12.750 8.238 -4.008 1.00 0.00 H new ATOM 0 HZ3 TRP B 15 -10.248 5.023 -5.368 1.00 0.00 H new ATOM 0 HH2 TRP B 15 -11.442 7.152 -5.815 1.00 0.00 H new HETATM 544 CA ETA B 16 -15.646 4.437 0.213 1.00 0.00 C HETATM 545 N ETA B 16 -14.235 3.976 0.341 1.00 0.00 N HETATM 546 CB ETA B 16 -15.906 5.570 1.207 1.00 0.00 C HETATM 547 O ETA B 16 -15.024 5.436 2.313 1.00 0.00 O HETATM 0 HO ETA B 16 -15.187 6.162 2.951 1.00 0.00 H new HETATM 0 HN1 ETA B 16 -13.615 4.416 1.021 1.00 0.00 H new HETATM 0 HB2 ETA B 16 -15.757 6.535 0.723 1.00 0.00 H new HETATM 0 HB1 ETA B 16 -16.941 5.541 1.547 1.00 0.00 H new HETATM 0 HA2 ETA B 16 -15.836 4.780 -0.804 1.00 0.00 H new HETATM 0 HA1 ETA B 16 -16.329 3.609 0.403 1.00 0.00 H new TER 554 ETA B 16