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 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 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 14.618 2.270 -2.240 1.00 0.00 C HETATM 2 N FVA A 1 14.048 3.494 -4.303 1.00 0.00 N HETATM 3 O FVA A 1 15.515 1.757 -1.601 1.00 0.00 O HETATM 4 CA FVA A 1 14.605 2.219 -3.770 1.00 0.00 C HETATM 5 CB FVA A 1 16.034 2.032 -4.286 1.00 0.00 C HETATM 6 CG1 FVA A 1 16.001 1.741 -5.788 1.00 0.00 C HETATM 7 CG2 FVA A 1 16.839 3.308 -4.033 1.00 0.00 C HETATM 14 O1 FVA A 1 12.708 4.133 -5.909 1.00 0.00 O HETATM 16 CN FVA A 1 13.357 3.250 -5.383 1.00 0.00 C HETATM 0 HG23 FVA A 1 16.371 4.143 -4.555 1.00 0.00 H new HETATM 0 HG22 FVA A 1 16.864 3.517 -2.963 1.00 0.00 H new HETATM 0 HG21 FVA A 1 17.857 3.175 -4.400 1.00 0.00 H new HETATM 0 HG13 FVA A 1 15.428 0.832 -5.970 1.00 0.00 H new HETATM 0 HG12 FVA A 1 15.533 2.576 -6.310 1.00 0.00 H new HETATM 0 HG11 FVA A 1 17.019 1.608 -6.155 1.00 0.00 H new HETATM 0 HN FVA A 1 13.362 2.249 -5.815 1.00 0.00 H new HETATM 0 HB FVA A 1 16.501 1.197 -3.764 1.00 0.00 H new HETATM 0 HA FVA A 1 13.987 1.385 -4.101 1.00 0.00 H new HETATM 0 H FVA A 1 14.186 4.415 -3.888 1.00 0.00 H new ATOM 20 N GLY A 2 13.628 2.884 -1.650 1.00 0.00 N ATOM 21 CA GLY A 2 13.583 2.965 -0.162 1.00 0.00 C ATOM 22 C GLY A 2 13.619 1.552 0.421 1.00 0.00 C ATOM 23 O GLY A 2 14.622 0.870 0.353 1.00 0.00 O ATOM 0 H GLY A 2 12.850 3.332 -2.133 1.00 0.00 H new ATOM 0 HA2 GLY A 2 14.428 3.545 0.208 1.00 0.00 H new ATOM 0 HA3 GLY A 2 12.678 3.480 0.159 1.00 0.00 H new ATOM 27 N ALA A 3 12.536 1.102 0.989 1.00 0.00 N ATOM 28 CA ALA A 3 12.522 -0.270 1.564 1.00 0.00 C ATOM 29 C ALA A 3 11.084 -0.781 1.658 1.00 0.00 C ATOM 30 O ALA A 3 10.137 -0.017 1.672 1.00 0.00 O ATOM 31 CB ALA A 3 13.147 -0.251 2.961 1.00 0.00 C ATOM 0 H ALA A 3 11.664 1.623 1.080 1.00 0.00 H new ATOM 0 HA ALA A 3 13.098 -0.931 0.917 1.00 0.00 H new ATOM 0 HB1 ALA A 3 13.135 -1.258 3.379 1.00 0.00 H new ATOM 0 HB2 ALA A 3 14.176 0.102 2.894 1.00 0.00 H new ATOM 0 HB3 ALA A 3 12.576 0.416 3.606 1.00 0.00 H new HETATM 37 N DLE A 4 10.914 -2.071 1.748 1.00 0.00 N HETATM 38 CA DLE A 4 9.548 -2.638 1.870 1.00 0.00 C HETATM 39 CB DLE A 4 9.537 -3.627 3.017 1.00 0.00 C HETATM 40 CG DLE A 4 9.818 -2.871 4.309 1.00 0.00 C HETATM 41 CD1 DLE A 4 9.494 -3.758 5.514 1.00 0.00 C HETATM 42 CD2 DLE A 4 11.290 -2.471 4.344 1.00 0.00 C HETATM 43 C DLE A 4 9.135 -3.363 0.587 1.00 0.00 C HETATM 44 O DLE A 4 9.691 -4.381 0.225 1.00 0.00 O HETATM 0 HD23 DLE A 4 11.911 -3.366 4.301 1.00 0.00 H new HETATM 0 HD22 DLE A 4 11.514 -1.832 3.490 1.00 0.00 H new HETATM 0 HD21 DLE A 4 11.498 -1.929 5.267 1.00 0.00 H new HETATM 0 HD13 DLE A 4 8.442 -4.041 5.485 1.00 0.00 H new HETATM 0 HD12 DLE A 4 10.112 -4.655 5.482 1.00 0.00 H new HETATM 0 HD11 DLE A 4 9.698 -3.210 6.434 1.00 0.00 H new HETATM 0 HG DLE A 4 9.194 -1.978 4.351 1.00 0.00 H new HETATM 0 HB3 DLE A 4 8.572 -4.130 3.075 1.00 0.00 H new HETATM 0 HB2 DLE A 4 10.290 -4.399 2.859 1.00 0.00 H new HETATM 0 HA DLE A 4 8.845 -1.824 2.048 1.00 0.00 H new HETATM 0 H DLE A 4 11.650 -2.371 2.387 1.00 0.00 H new ATOM 56 N ALA A 5 8.145 -2.855 -0.084 1.00 0.00 N ATOM 57 CA ALA A 5 7.663 -3.506 -1.334 1.00 0.00 C ATOM 58 C ALA A 5 6.487 -2.700 -1.890 1.00 0.00 C ATOM 59 O ALA A 5 5.377 -3.182 -1.990 1.00 0.00 O ATOM 60 CB ALA A 5 7.205 -4.933 -1.024 1.00 0.00 C ATOM 0 H ALA A 5 7.642 -2.008 0.181 1.00 0.00 H new ATOM 0 HA ALA A 5 8.468 -3.540 -2.068 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.852 -5.409 -1.939 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.040 -5.503 -0.617 1.00 0.00 H new ATOM 0 HB3 ALA A 5 6.396 -4.905 -0.295 1.00 0.00 H new HETATM 66 N DVA A 6 6.723 -1.468 -2.244 1.00 0.00 N HETATM 67 CA DVA A 6 5.623 -0.623 -2.784 1.00 0.00 C HETATM 68 CB DVA A 6 5.914 -0.301 -4.241 1.00 0.00 C HETATM 69 CG1 DVA A 6 6.499 -1.534 -4.932 1.00 0.00 C HETATM 70 CG2 DVA A 6 4.619 0.114 -4.945 1.00 0.00 C HETATM 71 C DVA A 6 5.561 0.680 -1.976 1.00 0.00 C HETATM 72 O DVA A 6 6.559 1.348 -1.807 1.00 0.00 O HETATM 0 HG23 DVA A 6 3.898 -0.702 -4.892 1.00 0.00 H new HETATM 0 HG22 DVA A 6 4.205 0.996 -4.456 1.00 0.00 H new HETATM 0 HG21 DVA A 6 4.830 0.344 -5.989 1.00 0.00 H new HETATM 0 HG13 DVA A 6 7.424 -1.826 -4.434 1.00 0.00 H new HETATM 0 HG12 DVA A 6 5.784 -2.355 -4.879 1.00 0.00 H new HETATM 0 HG11 DVA A 6 6.707 -1.301 -5.976 1.00 0.00 H new HETATM 0 HB DVA A 6 6.632 0.518 -4.292 1.00 0.00 H new HETATM 0 HA DVA A 6 4.672 -1.150 -2.710 1.00 0.00 H new ATOM 82 N VAL A 7 4.415 1.061 -1.466 1.00 0.00 N ATOM 83 CA VAL A 7 4.354 2.313 -0.672 1.00 0.00 C ATOM 84 C VAL A 7 3.127 2.311 0.250 1.00 0.00 C ATOM 85 O VAL A 7 2.272 3.170 0.176 1.00 0.00 O ATOM 86 CB VAL A 7 4.295 3.538 -1.593 1.00 0.00 C ATOM 87 CG1 VAL A 7 5.128 4.669 -0.987 1.00 0.00 C ATOM 88 CG2 VAL A 7 4.853 3.186 -2.976 1.00 0.00 C ATOM 0 H VAL A 7 3.532 0.561 -1.567 1.00 0.00 H new ATOM 0 HA VAL A 7 5.258 2.366 -0.065 1.00 0.00 H new ATOM 0 HB VAL A 7 3.257 3.855 -1.696 1.00 0.00 H new ATOM 0 HG11 VAL A 7 5.088 5.541 -1.640 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.728 4.931 -0.007 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.163 4.343 -0.881 1.00 0.00 H new ATOM 0 HG21 VAL A 7 4.806 4.063 -3.621 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.889 2.862 -2.879 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.261 2.382 -3.413 1.00 0.00 H new HETATM 98 N DVA A 8 3.087 1.384 1.159 1.00 0.00 N HETATM 99 CA DVA A 8 1.975 1.331 2.163 1.00 0.00 C HETATM 100 CB DVA A 8 2.578 1.839 3.464 1.00 0.00 C HETATM 101 CG1 DVA A 8 3.004 3.294 3.292 1.00 0.00 C HETATM 102 CG2 DVA A 8 1.569 1.724 4.602 1.00 0.00 C HETATM 103 C DVA A 8 1.455 -0.106 2.399 1.00 0.00 C HETATM 104 O DVA A 8 2.109 -0.907 3.034 1.00 0.00 O HETATM 0 HG23 DVA A 8 0.686 2.317 4.366 1.00 0.00 H new HETATM 0 HG22 DVA A 8 1.282 0.680 4.729 1.00 0.00 H new HETATM 0 HG21 DVA A 8 2.018 2.092 5.525 1.00 0.00 H new HETATM 0 HG13 DVA A 8 3.745 3.364 2.496 1.00 0.00 H new HETATM 0 HG12 DVA A 8 2.135 3.899 3.033 1.00 0.00 H new HETATM 0 HG11 DVA A 8 3.436 3.659 4.224 1.00 0.00 H new HETATM 0 HB DVA A 8 3.448 1.231 3.712 1.00 0.00 H new HETATM 0 HA DVA A 8 1.130 1.921 1.807 1.00 0.00 H new ATOM 114 N TRP A 9 0.269 -0.442 1.948 1.00 0.00 N ATOM 115 CA TRP A 9 -0.242 -1.826 2.216 1.00 0.00 C ATOM 116 C TRP A 9 -1.436 -2.159 1.323 1.00 0.00 C ATOM 117 O TRP A 9 -2.546 -2.278 1.795 1.00 0.00 O ATOM 118 CB TRP A 9 -0.699 -1.925 3.673 1.00 0.00 C ATOM 119 CG TRP A 9 -1.018 -3.345 4.005 1.00 0.00 C ATOM 120 CD1 TRP A 9 -2.230 -3.790 4.395 1.00 0.00 C ATOM 121 CD2 TRP A 9 -0.140 -4.508 3.985 1.00 0.00 C ATOM 122 NE1 TRP A 9 -2.158 -5.154 4.615 1.00 0.00 N ATOM 123 CE2 TRP A 9 -0.889 -5.643 4.375 1.00 0.00 C ATOM 124 CE3 TRP A 9 1.219 -4.686 3.671 1.00 0.00 C ATOM 125 CZ2 TRP A 9 -0.311 -6.911 4.450 1.00 0.00 C ATOM 126 CZ3 TRP A 9 1.805 -5.960 3.744 1.00 0.00 C ATOM 127 CH2 TRP A 9 1.041 -7.071 4.132 1.00 0.00 C ATOM 0 H TRP A 9 -0.355 0.166 1.418 1.00 0.00 H new ATOM 0 HA TRP A 9 0.567 -2.527 2.009 1.00 0.00 H new ATOM 0 HB2 TRP A 9 0.083 -1.553 4.335 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -1.576 -1.298 3.832 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -3.113 -3.180 4.516 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.945 -5.728 4.917 1.00 0.00 H new ATOM 0 HE3 TRP A 9 1.816 -3.837 3.372 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -0.904 -7.762 4.751 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 2.850 -6.085 3.500 1.00 0.00 H new ATOM 0 HH2 TRP A 9 1.497 -8.049 4.185 1.00 0.00 H new HETATM 138 N DLE A 10 -1.232 -2.327 0.048 1.00 0.00 N HETATM 139 CA DLE A 10 -2.389 -2.660 -0.832 1.00 0.00 C HETATM 140 CB DLE A 10 -2.226 -4.062 -1.438 1.00 0.00 C HETATM 141 CG DLE A 10 -0.768 -4.317 -1.821 1.00 0.00 C HETATM 142 CD1 DLE A 10 -0.491 -5.820 -1.798 1.00 0.00 C HETATM 143 CD2 DLE A 10 -0.519 -3.777 -3.227 1.00 0.00 C HETATM 144 C DLE A 10 -2.508 -1.613 -1.938 1.00 0.00 C HETATM 145 O DLE A 10 -1.649 -1.479 -2.786 1.00 0.00 O HETATM 0 HD23 DLE A 10 -1.177 -4.283 -3.933 1.00 0.00 H new HETATM 0 HD22 DLE A 10 -0.721 -2.706 -3.247 1.00 0.00 H new HETATM 0 HD21 DLE A 10 0.519 -3.956 -3.507 1.00 0.00 H new HETATM 0 HD13 DLE A 10 -0.677 -6.209 -0.797 1.00 0.00 H new HETATM 0 HD12 DLE A 10 -1.147 -6.322 -2.510 1.00 0.00 H new HETATM 0 HD11 DLE A 10 0.548 -6.003 -2.071 1.00 0.00 H new HETATM 0 HG DLE A 10 -0.109 -3.816 -1.112 1.00 0.00 H new HETATM 0 HB3 DLE A 10 -2.556 -4.814 -0.722 1.00 0.00 H new HETATM 0 HB2 DLE A 10 -2.861 -4.160 -2.318 1.00 0.00 H new HETATM 0 HA DLE A 10 -3.300 -2.655 -0.233 1.00 0.00 H new ATOM 157 N TRP A 11 -3.573 -0.862 -1.914 1.00 0.00 N ATOM 158 CA TRP A 11 -3.781 0.201 -2.935 1.00 0.00 C ATOM 159 C TRP A 11 -5.107 0.900 -2.648 1.00 0.00 C ATOM 160 O TRP A 11 -6.150 0.504 -3.125 1.00 0.00 O ATOM 161 CB TRP A 11 -3.821 -0.409 -4.332 1.00 0.00 C ATOM 162 CG TRP A 11 -3.440 0.637 -5.328 1.00 0.00 C ATOM 163 CD1 TRP A 11 -4.277 1.554 -5.848 1.00 0.00 C ATOM 164 CD2 TRP A 11 -2.140 0.893 -5.918 1.00 0.00 C ATOM 165 NE1 TRP A 11 -3.578 2.349 -6.739 1.00 0.00 N ATOM 166 CE2 TRP A 11 -2.252 1.979 -6.816 1.00 0.00 C ATOM 167 CE3 TRP A 11 -0.892 0.288 -5.763 1.00 0.00 C ATOM 168 CZ2 TRP A 11 -1.155 2.446 -7.539 1.00 0.00 C ATOM 169 CZ3 TRP A 11 0.221 0.752 -6.487 1.00 0.00 C ATOM 170 CH2 TRP A 11 0.088 1.829 -7.375 1.00 0.00 C ATOM 0 H TRP A 11 -4.317 -0.941 -1.221 1.00 0.00 H new ATOM 0 HA TRP A 11 -2.959 0.915 -2.889 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -3.137 -1.255 -4.394 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.819 -0.790 -4.549 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -5.325 1.653 -5.608 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -3.992 3.113 -7.272 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.780 -0.543 -5.082 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.265 3.277 -8.220 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 1.182 0.277 -6.358 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.944 2.181 -7.931 1.00 0.00 H new HETATM 181 N DLE A 12 -5.068 1.930 -1.857 1.00 0.00 N HETATM 182 CA DLE A 12 -6.323 2.662 -1.512 1.00 0.00 C HETATM 183 CB DLE A 12 -6.178 4.161 -1.821 1.00 0.00 C HETATM 184 CG DLE A 12 -4.906 4.419 -2.635 1.00 0.00 C HETATM 185 CD1 DLE A 12 -4.958 3.612 -3.933 1.00 0.00 C HETATM 186 CD2 DLE A 12 -4.810 5.911 -2.967 1.00 0.00 C HETATM 187 C DLE A 12 -6.608 2.484 -0.018 1.00 0.00 C HETATM 188 O DLE A 12 -5.940 1.732 0.663 1.00 0.00 O HETATM 0 HD23 DLE A 12 -5.682 6.211 -3.548 1.00 0.00 H new HETATM 0 HD22 DLE A 12 -4.774 6.488 -2.043 1.00 0.00 H new HETATM 0 HD21 DLE A 12 -3.906 6.097 -3.546 1.00 0.00 H new HETATM 0 HD13 DLE A 12 -5.030 2.550 -3.698 1.00 0.00 H new HETATM 0 HD12 DLE A 12 -5.829 3.914 -4.515 1.00 0.00 H new HETATM 0 HD11 DLE A 12 -4.053 3.796 -4.512 1.00 0.00 H new HETATM 0 HG DLE A 12 -4.035 4.117 -2.054 1.00 0.00 H new HETATM 0 HB3 DLE A 12 -7.049 4.510 -2.375 1.00 0.00 H new HETATM 0 HB2 DLE A 12 -6.143 4.729 -0.891 1.00 0.00 H new HETATM 0 HA DLE A 12 -7.142 2.259 -2.107 1.00 0.00 H new ATOM 200 N TRP A 13 -7.590 3.171 0.501 1.00 0.00 N ATOM 201 CA TRP A 13 -7.902 3.039 1.955 1.00 0.00 C ATOM 202 C TRP A 13 -9.122 2.134 2.149 1.00 0.00 C ATOM 203 O TRP A 13 -10.179 2.371 1.598 1.00 0.00 O ATOM 204 CB TRP A 13 -8.197 4.422 2.539 1.00 0.00 C ATOM 205 CG TRP A 13 -8.066 4.370 4.028 1.00 0.00 C ATOM 206 CD1 TRP A 13 -9.098 4.267 4.896 1.00 0.00 C ATOM 207 CD2 TRP A 13 -6.854 4.417 4.836 1.00 0.00 C ATOM 208 NE1 TRP A 13 -8.597 4.248 6.185 1.00 0.00 N ATOM 209 CE2 TRP A 13 -7.219 4.338 6.201 1.00 0.00 C ATOM 210 CE3 TRP A 13 -5.487 4.521 4.521 1.00 0.00 C ATOM 211 CZ2 TRP A 13 -6.263 4.359 7.216 1.00 0.00 C ATOM 212 CZ3 TRP A 13 -4.522 4.543 5.541 1.00 0.00 C ATOM 213 CH2 TRP A 13 -4.910 4.462 6.886 1.00 0.00 C ATOM 0 H TRP A 13 -8.188 3.816 -0.016 1.00 0.00 H new ATOM 0 HA TRP A 13 -7.046 2.599 2.466 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -7.506 5.158 2.127 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -9.202 4.739 2.262 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -10.142 4.209 4.627 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -9.175 4.176 7.022 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -5.178 4.584 3.488 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -6.567 4.296 8.250 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.475 4.623 5.288 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -4.163 4.479 7.666 1.00 0.00 H new HETATM 224 N DLE A 14 -8.987 1.103 2.939 1.00 0.00 N HETATM 225 CA DLE A 14 -10.138 0.187 3.180 1.00 0.00 C HETATM 226 CB DLE A 14 -9.808 -0.748 4.347 1.00 0.00 C HETATM 227 CG DLE A 14 -9.460 0.081 5.584 1.00 0.00 C HETATM 228 CD1 DLE A 14 -10.738 0.388 6.368 1.00 0.00 C HETATM 229 CD2 DLE A 14 -8.496 -0.710 6.471 1.00 0.00 C HETATM 230 C DLE A 14 -10.415 -0.645 1.926 1.00 0.00 C HETATM 231 O DLE A 14 -9.557 -0.826 1.085 1.00 0.00 O HETATM 0 HD23 DLE A 14 -8.968 -1.643 6.779 1.00 0.00 H new HETATM 0 HD22 DLE A 14 -7.586 -0.931 5.913 1.00 0.00 H new HETATM 0 HD21 DLE A 14 -8.247 -0.121 7.353 1.00 0.00 H new HETATM 0 HD13 DLE A 14 -11.426 0.949 5.736 1.00 0.00 H new HETATM 0 HD12 DLE A 14 -11.208 -0.545 6.677 1.00 0.00 H new HETATM 0 HD11 DLE A 14 -10.491 0.979 7.250 1.00 0.00 H new HETATM 0 HG DLE A 14 -8.989 1.015 5.276 1.00 0.00 H new HETATM 0 HB3 DLE A 14 -10.658 -1.397 4.558 1.00 0.00 H new HETATM 0 HB2 DLE A 14 -8.971 -1.395 4.083 1.00 0.00 H new HETATM 0 HA DLE A 14 -11.022 0.778 3.420 1.00 0.00 H new HETATM 0 H DLE A 14 -8.151 1.036 3.520 1.00 0.00 H new ATOM 243 N TRP A 15 -11.611 -1.154 1.799 1.00 0.00 N ATOM 244 CA TRP A 15 -11.954 -1.977 0.605 1.00 0.00 C ATOM 245 C TRP A 15 -13.162 -1.362 -0.105 1.00 0.00 C ATOM 246 O TRP A 15 -13.961 -0.673 0.496 1.00 0.00 O ATOM 247 CB TRP A 15 -12.296 -3.401 1.048 1.00 0.00 C ATOM 248 CG TRP A 15 -11.273 -4.353 0.516 1.00 0.00 C ATOM 249 CD1 TRP A 15 -11.216 -4.799 -0.760 1.00 0.00 C ATOM 250 CD2 TRP A 15 -10.166 -4.986 1.222 1.00 0.00 C ATOM 251 NE1 TRP A 15 -10.144 -5.664 -0.883 1.00 0.00 N ATOM 252 CE2 TRP A 15 -9.465 -5.812 0.311 1.00 0.00 C ATOM 253 CE3 TRP A 15 -9.706 -4.924 2.549 1.00 0.00 C ATOM 254 CZ2 TRP A 15 -8.349 -6.550 0.703 1.00 0.00 C ATOM 255 CZ3 TRP A 15 -8.582 -5.666 2.948 1.00 0.00 C ATOM 256 CH2 TRP A 15 -7.905 -6.477 2.026 1.00 0.00 C ATOM 0 H TRP A 15 -12.367 -1.034 2.473 1.00 0.00 H new ATOM 0 HA TRP A 15 -11.103 -2.003 -0.076 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -12.327 -3.456 2.136 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -13.287 -3.677 0.686 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -11.896 -4.524 -1.553 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -9.886 -6.135 -1.750 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -10.220 -4.302 3.266 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -7.831 -7.174 -0.011 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -8.237 -5.612 3.970 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -7.041 -7.045 2.338 1.00 0.00 H new HETATM 267 CA ETA A 16 -14.462 -1.039 -2.125 1.00 0.00 C HETATM 268 N ETA A 16 -13.303 -1.609 -1.379 1.00 0.00 N HETATM 269 CB ETA A 16 -14.667 0.420 -1.719 1.00 0.00 C HETATM 270 O ETA A 16 -15.297 1.119 -2.784 1.00 0.00 O HETATM 0 HO ETA A 16 -15.432 2.055 -2.527 1.00 0.00 H new HETATM 0 HN2 ETA A 16 -13.026 -2.579 -1.531 1.00 0.00 H new HETATM 0 HB2 ETA A 16 -15.279 0.477 -0.819 1.00 0.00 H new HETATM 0 HB1 ETA A 16 -13.709 0.882 -1.482 1.00 0.00 H new HETATM 0 HA2 ETA A 16 -14.285 -1.107 -3.198 1.00 0.00 H new HETATM 0 HA1 ETA A 16 -15.362 -1.616 -1.913 1.00 0.00 H new TER 277 ETA A 16 HETATM 278 C FVA B 1 14.008 -4.678 2.235 1.00 0.00 C HETATM 279 N FVA B 1 13.340 -5.719 4.370 1.00 0.00 N HETATM 280 O FVA B 1 14.962 -4.451 1.519 1.00 0.00 O HETATM 281 CA FVA B 1 14.129 -4.610 3.758 1.00 0.00 C HETATM 282 CB FVA B 1 15.599 -4.752 4.156 1.00 0.00 C HETATM 283 CG1 FVA B 1 15.722 -4.710 5.680 1.00 0.00 C HETATM 284 CG2 FVA B 1 16.140 -6.087 3.638 1.00 0.00 C HETATM 291 O1 FVA B 1 12.417 -4.572 5.988 1.00 0.00 O HETATM 293 CN FVA B 1 12.291 -5.233 4.977 1.00 0.00 C HETATM 0 HG23 FVA B 1 15.565 -6.905 4.072 1.00 0.00 H new HETATM 0 HG22 FVA B 1 16.053 -6.118 2.552 1.00 0.00 H new HETATM 0 HG21 FVA B 1 17.188 -6.189 3.921 1.00 0.00 H new HETATM 0 HG13 FVA B 1 15.336 -3.760 6.050 1.00 0.00 H new HETATM 0 HG12 FVA B 1 15.148 -5.529 6.114 1.00 0.00 H new HETATM 0 HG11 FVA B 1 16.770 -4.811 5.963 1.00 0.00 H new HETATM 0 HN FVA B 1 11.296 -5.422 4.574 1.00 0.00 H new HETATM 0 HB FVA B 1 16.173 -3.933 3.723 1.00 0.00 H new HETATM 0 HA FVA B 1 13.745 -3.653 4.112 1.00 0.00 H new HETATM 0 H FVA B 1 13.584 -6.708 4.321 1.00 0.00 H new ATOM 297 N GLY B 2 12.842 -4.985 1.734 1.00 0.00 N ATOM 298 CA GLY B 2 12.665 -5.058 0.256 1.00 0.00 C ATOM 299 C GLY B 2 13.034 -3.708 -0.358 1.00 0.00 C ATOM 300 O GLY B 2 14.177 -3.298 -0.335 1.00 0.00 O ATOM 0 H GLY B 2 12.007 -5.188 2.283 1.00 0.00 H new ATOM 0 HA2 GLY B 2 13.294 -5.845 -0.160 1.00 0.00 H new ATOM 0 HA3 GLY B 2 11.633 -5.313 0.013 1.00 0.00 H new ATOM 304 N ALA B 3 12.078 -3.006 -0.900 1.00 0.00 N ATOM 305 CA ALA B 3 12.389 -1.683 -1.498 1.00 0.00 C ATOM 306 C ALA B 3 11.102 -0.869 -1.661 1.00 0.00 C ATOM 307 O ALA B 3 10.019 -1.410 -1.772 1.00 0.00 O ATOM 308 CB ALA B 3 13.046 -1.877 -2.866 1.00 0.00 C ATOM 0 H ALA B 3 11.100 -3.291 -0.954 1.00 0.00 H new ATOM 0 HA ALA B 3 13.072 -1.147 -0.839 1.00 0.00 H new ATOM 0 HB1 ALA B 3 13.273 -0.904 -3.302 1.00 0.00 H new ATOM 0 HB2 ALA B 3 13.968 -2.446 -2.749 1.00 0.00 H new ATOM 0 HB3 ALA B 3 12.366 -2.419 -3.523 1.00 0.00 H new HETATM 314 N DLE B 4 11.220 0.432 -1.692 1.00 0.00 N HETATM 315 CA DLE B 4 10.014 1.287 -1.866 1.00 0.00 C HETATM 316 CB DLE B 4 10.275 2.298 -2.978 1.00 0.00 C HETATM 317 CG DLE B 4 10.393 1.621 -4.357 1.00 0.00 C HETATM 318 CD1 DLE B 4 10.538 0.097 -4.239 1.00 0.00 C HETATM 319 CD2 DLE B 4 9.147 1.945 -5.173 1.00 0.00 C HETATM 320 C DLE B 4 9.710 2.054 -0.577 1.00 0.00 C HETATM 321 O DLE B 4 10.457 2.918 -0.163 1.00 0.00 O HETATM 0 HD23 DLE B 4 8.265 1.572 -4.653 1.00 0.00 H new HETATM 0 HD22 DLE B 4 9.065 3.025 -5.298 1.00 0.00 H new HETATM 0 HD21 DLE B 4 9.220 1.471 -6.152 1.00 0.00 H new HETATM 0 HD13 DLE B 4 11.434 -0.140 -3.666 1.00 0.00 H new HETATM 0 HD12 DLE B 4 9.665 -0.313 -3.732 1.00 0.00 H new HETATM 0 HD11 DLE B 4 10.618 -0.339 -5.235 1.00 0.00 H new HETATM 0 HG DLE B 4 11.289 2.003 -4.846 1.00 0.00 H new HETATM 0 HB3 DLE B 4 9.467 3.029 -3.001 1.00 0.00 H new HETATM 0 HB2 DLE B 4 11.193 2.845 -2.763 1.00 0.00 H new HETATM 0 HA DLE B 4 9.166 0.649 -2.115 1.00 0.00 H new HETATM 0 H DLE B 4 12.041 0.583 -2.278 1.00 0.00 H new ATOM 333 N ALA B 5 8.607 1.756 0.045 1.00 0.00 N ATOM 334 CA ALA B 5 8.231 2.471 1.297 1.00 0.00 C ATOM 335 C ALA B 5 6.917 1.897 1.830 1.00 0.00 C ATOM 336 O ALA B 5 5.914 2.578 1.915 1.00 0.00 O ATOM 337 CB ALA B 5 8.050 3.961 1.000 1.00 0.00 C ATOM 0 H ALA B 5 7.944 1.044 -0.260 1.00 0.00 H new ATOM 0 HA ALA B 5 9.017 2.342 2.041 1.00 0.00 H new ATOM 0 HB1 ALA B 5 7.775 4.484 1.916 1.00 0.00 H new ATOM 0 HB2 ALA B 5 8.983 4.371 0.614 1.00 0.00 H new ATOM 0 HB3 ALA B 5 7.263 4.091 0.258 1.00 0.00 H new HETATM 343 N DVA B 6 6.915 0.647 2.188 1.00 0.00 N HETATM 344 CA DVA B 6 5.670 0.021 2.715 1.00 0.00 C HETATM 345 CB DVA B 6 5.886 -0.350 4.177 1.00 0.00 C HETATM 346 CG1 DVA B 6 6.793 0.685 4.844 1.00 0.00 C HETATM 347 CG2 DVA B 6 4.542 -0.394 4.909 1.00 0.00 C HETATM 348 C DVA B 6 5.375 -1.248 1.904 1.00 0.00 C HETATM 349 O DVA B 6 6.233 -2.089 1.744 1.00 0.00 O HETATM 0 HG23 DVA B 6 4.065 0.585 4.854 1.00 0.00 H new HETATM 0 HG22 DVA B 6 3.897 -1.138 4.442 1.00 0.00 H new HETATM 0 HG21 DVA B 6 4.705 -0.660 5.953 1.00 0.00 H new HETATM 0 HG13 DVA B 6 7.755 0.709 4.332 1.00 0.00 H new HETATM 0 HG12 DVA B 6 6.326 1.668 4.787 1.00 0.00 H new HETATM 0 HG11 DVA B 6 6.945 0.416 5.889 1.00 0.00 H new HETATM 0 HB DVA B 6 6.356 -1.332 4.227 1.00 0.00 H new HETATM 0 HA DVA B 6 4.833 0.714 2.633 1.00 0.00 H new ATOM 359 N VAL B 7 4.181 -1.407 1.385 1.00 0.00 N ATOM 360 CA VAL B 7 3.891 -2.624 0.586 1.00 0.00 C ATOM 361 C VAL B 7 2.695 -2.393 -0.350 1.00 0.00 C ATOM 362 O VAL B 7 1.690 -3.073 -0.278 1.00 0.00 O ATOM 363 CB VAL B 7 3.592 -3.815 1.504 1.00 0.00 C ATOM 364 CG1 VAL B 7 4.089 -5.103 0.844 1.00 0.00 C ATOM 365 CG2 VAL B 7 4.299 -3.634 2.850 1.00 0.00 C ATOM 0 H VAL B 7 3.406 -0.750 1.482 1.00 0.00 H new ATOM 0 HA VAL B 7 4.775 -2.844 -0.013 1.00 0.00 H new ATOM 0 HB VAL B 7 2.516 -3.873 1.669 1.00 0.00 H new ATOM 0 HG11 VAL B 7 3.877 -5.951 1.495 1.00 0.00 H new ATOM 0 HG12 VAL B 7 3.581 -5.243 -0.110 1.00 0.00 H new ATOM 0 HG13 VAL B 7 5.164 -5.034 0.676 1.00 0.00 H new ATOM 0 HG21 VAL B 7 4.079 -4.486 3.494 1.00 0.00 H new ATOM 0 HG22 VAL B 7 5.375 -3.568 2.690 1.00 0.00 H new ATOM 0 HG23 VAL B 7 3.946 -2.719 3.326 1.00 0.00 H new HETATM 375 N DVA B 8 2.836 -1.482 -1.265 1.00 0.00 N HETATM 376 CA DVA B 8 1.761 -1.227 -2.279 1.00 0.00 C HETATM 377 CB DVA B 8 2.279 -1.791 -3.596 1.00 0.00 C HETATM 378 CG1 DVA B 8 2.404 -3.308 -3.480 1.00 0.00 C HETATM 379 CG2 DVA B 8 1.338 -1.428 -4.745 1.00 0.00 C HETATM 380 C DVA B 8 1.474 0.277 -2.477 1.00 0.00 C HETATM 381 O DVA B 8 2.253 0.989 -3.081 1.00 0.00 O HETATM 0 HG23 DVA B 8 0.349 -1.841 -4.549 1.00 0.00 H new HETATM 0 HG22 DVA B 8 1.268 -0.344 -4.829 1.00 0.00 H new HETATM 0 HG21 DVA B 8 1.726 -1.840 -5.677 1.00 0.00 H new HETATM 0 HG13 DVA B 8 3.100 -3.556 -2.678 1.00 0.00 H new HETATM 0 HG12 DVA B 8 1.427 -3.738 -3.258 1.00 0.00 H new HETATM 0 HG11 DVA B 8 2.774 -3.716 -4.421 1.00 0.00 H new HETATM 0 HB DVA B 8 3.257 -1.359 -3.808 1.00 0.00 H new HETATM 0 HA DVA B 8 0.833 -1.689 -1.942 1.00 0.00 H new ATOM 391 N TRP B 9 0.338 0.766 -2.038 1.00 0.00 N ATOM 392 CA TRP B 9 0.030 2.212 -2.270 1.00 0.00 C ATOM 393 C TRP B 9 -1.071 2.694 -1.321 1.00 0.00 C ATOM 394 O TRP B 9 -2.195 2.899 -1.732 1.00 0.00 O ATOM 395 CB TRP B 9 -0.469 2.393 -3.707 1.00 0.00 C ATOM 396 CG TRP B 9 -0.452 3.843 -4.068 1.00 0.00 C ATOM 397 CD1 TRP B 9 -1.519 4.539 -4.516 1.00 0.00 C ATOM 398 CD2 TRP B 9 0.660 4.784 -4.023 1.00 0.00 C ATOM 399 NE1 TRP B 9 -1.136 5.846 -4.749 1.00 0.00 N ATOM 400 CE2 TRP B 9 0.198 6.048 -4.459 1.00 0.00 C ATOM 401 CE3 TRP B 9 2.011 4.665 -3.650 1.00 0.00 C ATOM 402 CZ2 TRP B 9 1.045 7.154 -4.523 1.00 0.00 C ATOM 403 CZ3 TRP B 9 2.867 5.776 -3.712 1.00 0.00 C ATOM 404 CH2 TRP B 9 2.384 7.019 -4.148 1.00 0.00 C ATOM 0 H TRP B 9 -0.377 0.237 -1.538 1.00 0.00 H new ATOM 0 HA TRP B 9 0.938 2.789 -2.093 1.00 0.00 H new ATOM 0 HB2 TRP B 9 0.162 1.830 -4.395 1.00 0.00 H new ATOM 0 HB3 TRP B 9 -1.480 1.996 -3.804 1.00 0.00 H new ATOM 0 HD1 TRP B 9 -2.511 4.139 -4.668 1.00 0.00 H new ATOM 0 HE1 TRP B 9 -1.763 6.573 -5.093 1.00 0.00 H new ATOM 0 HE3 TRP B 9 2.392 3.712 -3.314 1.00 0.00 H new ATOM 0 HZ2 TRP B 9 0.668 8.108 -4.860 1.00 0.00 H new ATOM 0 HZ3 TRP B 9 3.902 5.673 -3.423 1.00 0.00 H new ATOM 0 HH2 TRP B 9 3.047 7.871 -4.194 1.00 0.00 H new HETATM 415 N DLE B 10 -0.777 2.886 -0.065 1.00 0.00 N HETATM 416 CA DLE B 10 -1.846 3.356 0.866 1.00 0.00 C HETATM 417 CB DLE B 10 -1.501 4.730 1.466 1.00 0.00 C HETATM 418 CG DLE B 10 0.008 4.880 1.675 1.00 0.00 C HETATM 419 CD1 DLE B 10 0.389 6.358 1.560 1.00 0.00 C HETATM 420 CD2 DLE B 10 0.378 4.373 3.069 1.00 0.00 C HETATM 421 C DLE B 10 -2.042 2.326 1.976 1.00 0.00 C HETATM 422 O DLE B 10 -1.166 2.080 2.781 1.00 0.00 O HETATM 0 HD23 DLE B 10 -0.154 4.956 3.821 1.00 0.00 H new HETATM 0 HD22 DLE B 10 0.100 3.323 3.160 1.00 0.00 H new HETATM 0 HD21 DLE B 10 1.452 4.478 3.221 1.00 0.00 H new HETATM 0 HD13 DLE B 10 0.119 6.727 0.571 1.00 0.00 H new HETATM 0 HD12 DLE B 10 -0.143 6.931 2.319 1.00 0.00 H new HETATM 0 HD11 DLE B 10 1.463 6.469 1.708 1.00 0.00 H new HETATM 0 HG DLE B 10 0.541 4.302 0.920 1.00 0.00 H new HETATM 0 HB3 DLE B 10 -1.859 5.519 0.805 1.00 0.00 H new HETATM 0 HB2 DLE B 10 -2.017 4.854 2.418 1.00 0.00 H new HETATM 0 HA DLE B 10 -2.773 3.466 0.303 1.00 0.00 H new ATOM 434 N TRP B 11 -3.192 1.712 2.006 1.00 0.00 N ATOM 435 CA TRP B 11 -3.477 0.676 3.036 1.00 0.00 C ATOM 436 C TRP B 11 -4.884 0.133 2.818 1.00 0.00 C ATOM 437 O TRP B 11 -5.828 0.528 3.472 1.00 0.00 O ATOM 438 CB TRP B 11 -3.381 1.272 4.434 1.00 0.00 C ATOM 439 CG TRP B 11 -3.240 0.158 5.418 1.00 0.00 C ATOM 440 CD1 TRP B 11 -4.255 -0.571 5.920 1.00 0.00 C ATOM 441 CD2 TRP B 11 -2.030 -0.376 6.005 1.00 0.00 C ATOM 442 NE1 TRP B 11 -3.745 -1.506 6.802 1.00 0.00 N ATOM 443 CE2 TRP B 11 -2.370 -1.424 6.886 1.00 0.00 C ATOM 444 CE3 TRP B 11 -0.685 -0.041 5.859 1.00 0.00 C ATOM 445 CZ2 TRP B 11 -1.398 -2.120 7.604 1.00 0.00 C ATOM 446 CZ3 TRP B 11 0.305 -0.736 6.573 1.00 0.00 C ATOM 447 CH2 TRP B 11 -0.052 -1.774 7.447 1.00 0.00 C ATOM 0 H TRP B 11 -3.955 1.887 1.352 1.00 0.00 H new ATOM 0 HA TRP B 11 -2.744 -0.125 2.945 1.00 0.00 H new ATOM 0 HB2 TRP B 11 -2.527 1.946 4.500 1.00 0.00 H new ATOM 0 HB3 TRP B 11 -4.270 1.862 4.656 1.00 0.00 H new ATOM 0 HD1 TRP B 11 -5.299 -0.446 5.673 1.00 0.00 H new ATOM 0 HE1 TRP B 11 -4.314 -2.172 7.325 1.00 0.00 H new ATOM 0 HE3 TRP B 11 -0.402 0.759 5.192 1.00 0.00 H new ATOM 0 HZ2 TRP B 11 -1.682 -2.918 8.274 1.00 0.00 H new ATOM 0 HZ3 TRP B 11 1.344 -0.471 6.449 1.00 0.00 H new ATOM 0 HH2 TRP B 11 0.711 -2.305 7.997 1.00 0.00 H new HETATM 458 N DLE B 12 -5.027 -0.770 1.896 1.00 0.00 N HETATM 459 CA DLE B 12 -6.371 -1.351 1.612 1.00 0.00 C HETATM 460 CB DLE B 12 -6.392 -2.838 1.989 1.00 0.00 C HETATM 461 CG DLE B 12 -5.317 -3.133 3.039 1.00 0.00 C HETATM 462 CD1 DLE B 12 -5.744 -2.552 4.390 1.00 0.00 C HETATM 463 CD2 DLE B 12 -5.144 -4.648 3.171 1.00 0.00 C HETATM 464 C DLE B 12 -6.675 -1.208 0.119 1.00 0.00 C HETATM 465 O DLE B 12 -6.199 -0.304 -0.537 1.00 0.00 O HETATM 0 HD23 DLE B 12 -6.088 -5.097 3.479 1.00 0.00 H new HETATM 0 HD22 DLE B 12 -4.841 -5.065 2.211 1.00 0.00 H new HETATM 0 HD21 DLE B 12 -4.380 -4.863 3.918 1.00 0.00 H new HETATM 0 HD13 DLE B 12 -5.873 -1.474 4.298 1.00 0.00 H new HETATM 0 HD12 DLE B 12 -6.686 -3.005 4.700 1.00 0.00 H new HETATM 0 HD11 DLE B 12 -4.977 -2.763 5.136 1.00 0.00 H new HETATM 0 HG DLE B 12 -4.375 -2.679 2.732 1.00 0.00 H new HETATM 0 HB3 DLE B 12 -7.374 -3.108 2.377 1.00 0.00 H new HETATM 0 HB2 DLE B 12 -6.221 -3.448 1.102 1.00 0.00 H new HETATM 0 HA DLE B 12 -7.121 -0.821 2.199 1.00 0.00 H new ATOM 477 N TRP B 13 -7.459 -2.098 -0.426 1.00 0.00 N ATOM 478 CA TRP B 13 -7.783 -2.018 -1.880 1.00 0.00 C ATOM 479 C TRP B 13 -9.126 -1.310 -2.079 1.00 0.00 C ATOM 480 O TRP B 13 -10.177 -1.904 -1.950 1.00 0.00 O ATOM 481 CB TRP B 13 -7.864 -3.433 -2.457 1.00 0.00 C ATOM 482 CG TRP B 13 -8.046 -3.362 -3.939 1.00 0.00 C ATOM 483 CD1 TRP B 13 -9.239 -3.412 -4.578 1.00 0.00 C ATOM 484 CD2 TRP B 13 -7.032 -3.229 -4.976 1.00 0.00 C ATOM 485 NE1 TRP B 13 -9.020 -3.317 -5.941 1.00 0.00 N ATOM 486 CE2 TRP B 13 -7.676 -3.203 -6.236 1.00 0.00 C ATOM 487 CE3 TRP B 13 -5.629 -3.131 -4.947 1.00 0.00 C ATOM 488 CZ2 TRP B 13 -6.954 -3.083 -7.425 1.00 0.00 C ATOM 489 CZ3 TRP B 13 -4.899 -3.010 -6.142 1.00 0.00 C ATOM 490 CH2 TRP B 13 -5.560 -2.986 -7.377 1.00 0.00 C ATOM 0 H TRP B 13 -7.889 -2.877 0.072 1.00 0.00 H new ATOM 0 HA TRP B 13 -7.003 -1.454 -2.392 1.00 0.00 H new ATOM 0 HB2 TRP B 13 -6.956 -3.986 -2.218 1.00 0.00 H new ATOM 0 HB3 TRP B 13 -8.695 -3.974 -2.004 1.00 0.00 H new ATOM 0 HD1 TRP B 13 -10.203 -3.510 -4.102 1.00 0.00 H new ATOM 0 HE1 TRP B 13 -9.761 -3.330 -6.642 1.00 0.00 H new ATOM 0 HE3 TRP B 13 -5.109 -3.149 -4.000 1.00 0.00 H new ATOM 0 HZ2 TRP B 13 -7.468 -3.065 -8.375 1.00 0.00 H new ATOM 0 HZ3 TRP B 13 -3.822 -2.935 -6.108 1.00 0.00 H new ATOM 0 HH2 TRP B 13 -4.993 -2.893 -8.291 1.00 0.00 H new HETATM 501 N DLE B 14 -9.098 -0.045 -2.402 1.00 0.00 N HETATM 502 CA DLE B 14 -10.372 0.700 -2.618 1.00 0.00 C HETATM 503 CB DLE B 14 -10.305 1.447 -3.952 1.00 0.00 C HETATM 504 CG DLE B 14 -10.053 0.451 -5.084 1.00 0.00 C HETATM 505 CD1 DLE B 14 -11.335 -0.332 -5.368 1.00 0.00 C HETATM 506 CD2 DLE B 14 -9.628 1.207 -6.345 1.00 0.00 C HETATM 507 C DLE B 14 -10.578 1.705 -1.485 1.00 0.00 C HETATM 508 O DLE B 14 -9.717 1.906 -0.652 1.00 0.00 O HETATM 0 HD23 DLE B 14 -10.418 1.898 -6.639 1.00 0.00 H new HETATM 0 HD22 DLE B 14 -8.714 1.766 -6.144 1.00 0.00 H new HETATM 0 HD21 DLE B 14 -9.448 0.497 -7.152 1.00 0.00 H new HETATM 0 HD13 DLE B 14 -11.638 -0.871 -4.471 1.00 0.00 H new HETATM 0 HD12 DLE B 14 -12.126 0.359 -5.661 1.00 0.00 H new HETATM 0 HD11 DLE B 14 -11.156 -1.042 -6.175 1.00 0.00 H new HETATM 0 HG DLE B 14 -9.262 -0.239 -4.791 1.00 0.00 H new HETATM 0 HB3 DLE B 14 -11.237 1.984 -4.127 1.00 0.00 H new HETATM 0 HB2 DLE B 14 -9.509 2.191 -3.924 1.00 0.00 H new HETATM 0 HA DLE B 14 -11.204 -0.004 -2.634 1.00 0.00 H new HETATM 0 H DLE B 14 -8.355 0.002 -3.100 1.00 0.00 H new ATOM 520 N TRP B 15 -11.717 2.341 -1.451 1.00 0.00 N ATOM 521 CA TRP B 15 -11.984 3.337 -0.374 1.00 0.00 C ATOM 522 C TRP B 15 -12.976 2.747 0.631 1.00 0.00 C ATOM 523 O TRP B 15 -13.280 1.572 0.601 1.00 0.00 O ATOM 524 CB TRP B 15 -12.576 4.607 -0.991 1.00 0.00 C ATOM 525 CG TRP B 15 -11.631 5.747 -0.781 1.00 0.00 C ATOM 526 CD1 TRP B 15 -11.738 6.675 0.198 1.00 0.00 C ATOM 527 CD2 TRP B 15 -10.440 6.094 -1.546 1.00 0.00 C ATOM 528 NE1 TRP B 15 -10.690 7.570 0.081 1.00 0.00 N ATOM 529 CE2 TRP B 15 -9.863 7.256 -0.979 1.00 0.00 C ATOM 530 CE3 TRP B 15 -9.812 5.521 -2.667 1.00 0.00 C ATOM 531 CZ2 TRP B 15 -8.704 7.827 -1.504 1.00 0.00 C ATOM 532 CZ3 TRP B 15 -8.644 6.095 -3.198 1.00 0.00 C ATOM 533 CH2 TRP B 15 -8.092 7.246 -2.618 1.00 0.00 C ATOM 0 H TRP B 15 -12.474 2.214 -2.122 1.00 0.00 H new ATOM 0 HA TRP B 15 -11.052 3.581 0.136 1.00 0.00 H new ATOM 0 HB2 TRP B 15 -12.754 4.459 -2.056 1.00 0.00 H new ATOM 0 HB3 TRP B 15 -13.541 4.831 -0.535 1.00 0.00 H new ATOM 0 HD1 TRP B 15 -12.514 6.711 0.948 1.00 0.00 H new ATOM 0 HE1 TRP B 15 -10.546 8.366 0.703 1.00 0.00 H new ATOM 0 HE3 TRP B 15 -10.230 4.635 -3.122 1.00 0.00 H new ATOM 0 HZ2 TRP B 15 -8.282 8.713 -1.052 1.00 0.00 H new ATOM 0 HZ3 TRP B 15 -8.169 5.647 -4.058 1.00 0.00 H new ATOM 0 HH2 TRP B 15 -7.195 7.683 -3.032 1.00 0.00 H new HETATM 544 CA ETA B 16 -14.454 3.040 2.528 1.00 0.00 C HETATM 545 N ETA B 16 -13.482 3.555 1.521 1.00 0.00 N HETATM 546 CB ETA B 16 -14.965 4.199 3.384 1.00 0.00 C HETATM 547 O ETA B 16 -14.808 3.871 4.759 1.00 0.00 O HETATM 0 HO ETA B 16 -15.133 4.612 5.311 1.00 0.00 H new HETATM 0 HN1 ETA B 16 -13.259 4.550 1.490 1.00 0.00 H new HETATM 0 HB2 ETA B 16 -14.414 5.110 3.150 1.00 0.00 H new HETATM 0 HB1 ETA B 16 -16.014 4.395 3.162 1.00 0.00 H new HETATM 0 HA2 ETA B 16 -15.288 2.550 2.026 1.00 0.00 H new HETATM 0 HA1 ETA B 16 -13.977 2.291 3.159 1.00 0.00 H new TER 554 ETA B 16