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 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: 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 USER MOD ----------------------------------------------------------------- HETATM 1 C FVA A 1 14.696 2.291 -2.317 1.00 0.00 C HETATM 2 N FVA A 1 14.057 3.260 -4.495 1.00 0.00 N HETATM 3 O FVA A 1 15.635 1.960 -1.622 1.00 0.00 O HETATM 4 CA FVA A 1 14.727 2.103 -3.835 1.00 0.00 C HETATM 5 CB FVA A 1 16.179 2.017 -4.309 1.00 0.00 C HETATM 6 CG1 FVA A 1 16.243 1.230 -5.619 1.00 0.00 C HETATM 7 CG2 FVA A 1 16.724 3.430 -4.538 1.00 0.00 C HETATM 14 O1 FVA A 1 12.682 3.574 -6.166 1.00 0.00 O HETATM 16 CN FVA A 1 13.481 2.859 -5.596 1.00 0.00 C HETATM 0 HG23 FVA A 1 16.123 3.933 -5.296 1.00 0.00 H new HETATM 0 HG22 FVA A 1 16.678 3.993 -3.606 1.00 0.00 H new HETATM 0 HG21 FVA A 1 17.759 3.371 -4.876 1.00 0.00 H new HETATM 0 HG13 FVA A 1 15.854 0.225 -5.459 1.00 0.00 H new HETATM 0 HG12 FVA A 1 15.643 1.735 -6.376 1.00 0.00 H new HETATM 0 HG11 FVA A 1 17.278 1.169 -5.957 1.00 0.00 H new HETATM 0 HN FVA A 1 13.719 1.877 -6.006 1.00 0.00 H new HETATM 0 HB FVA A 1 16.779 1.512 -3.552 1.00 0.00 H new HETATM 0 HA FVA A 1 14.204 1.183 -4.097 1.00 0.00 H new HETATM 0 H FVA A 1 14.050 4.217 -4.141 1.00 0.00 H new ATOM 20 N GLY A 2 13.623 2.820 -1.797 1.00 0.00 N ATOM 21 CA GLY A 2 13.533 3.026 -0.323 1.00 0.00 C ATOM 22 C GLY A 2 13.659 1.680 0.391 1.00 0.00 C ATOM 23 O GLY A 2 14.745 1.218 0.680 1.00 0.00 O ATOM 0 H GLY A 2 12.805 3.119 -2.328 1.00 0.00 H new ATOM 0 HA2 GLY A 2 14.322 3.701 0.009 1.00 0.00 H new ATOM 0 HA3 GLY A 2 12.583 3.497 -0.069 1.00 0.00 H new ATOM 27 N ALA A 3 12.556 1.043 0.678 1.00 0.00 N ATOM 28 CA ALA A 3 12.612 -0.269 1.369 1.00 0.00 C ATOM 29 C ALA A 3 11.200 -0.845 1.530 1.00 0.00 C ATOM 30 O ALA A 3 10.231 -0.124 1.702 1.00 0.00 O ATOM 31 CB ALA A 3 13.246 -0.089 2.750 1.00 0.00 C ATOM 0 H ALA A 3 11.618 1.379 0.461 1.00 0.00 H new ATOM 0 HA ALA A 3 13.211 -0.958 0.773 1.00 0.00 H new ATOM 0 HB1 ALA A 3 13.288 -1.052 3.259 1.00 0.00 H new ATOM 0 HB2 ALA A 3 14.255 0.307 2.638 1.00 0.00 H new ATOM 0 HB3 ALA A 3 12.647 0.606 3.338 1.00 0.00 H new HETATM 37 N DLE A 4 11.081 -2.144 1.498 1.00 0.00 N HETATM 38 CA DLE A 4 9.747 -2.782 1.673 1.00 0.00 C HETATM 39 CB DLE A 4 9.854 -3.866 2.735 1.00 0.00 C HETATM 40 CG DLE A 4 10.114 -3.280 4.137 1.00 0.00 C HETATM 41 CD1 DLE A 4 10.523 -1.802 4.076 1.00 0.00 C HETATM 42 CD2 DLE A 4 8.843 -3.418 4.970 1.00 0.00 C HETATM 43 C DLE A 4 9.280 -3.434 0.368 1.00 0.00 C HETATM 44 O DLE A 4 9.834 -4.417 -0.085 1.00 0.00 O HETATM 0 HD23 DLE A 4 8.031 -2.875 4.487 1.00 0.00 H new HETATM 0 HD22 DLE A 4 8.575 -4.471 5.054 1.00 0.00 H new HETATM 0 HD21 DLE A 4 9.014 -3.007 5.965 1.00 0.00 H new HETATM 0 HD13 DLE A 4 11.437 -1.701 3.491 1.00 0.00 H new HETATM 0 HD12 DLE A 4 9.727 -1.223 3.608 1.00 0.00 H new HETATM 0 HD11 DLE A 4 10.696 -1.430 5.086 1.00 0.00 H new HETATM 0 HG DLE A 4 10.938 -3.832 4.589 1.00 0.00 H new HETATM 0 HB3 DLE A 4 8.933 -4.449 2.751 1.00 0.00 H new HETATM 0 HB2 DLE A 4 10.661 -4.551 2.473 1.00 0.00 H new HETATM 0 HA DLE A 4 9.031 -2.014 1.967 1.00 0.00 H new HETATM 0 H DLE A 4 11.875 -2.461 2.054 1.00 0.00 H new ATOM 56 N ALA A 5 8.254 -2.905 -0.223 1.00 0.00 N ATOM 57 CA ALA A 5 7.725 -3.488 -1.488 1.00 0.00 C ATOM 58 C ALA A 5 6.519 -2.667 -1.942 1.00 0.00 C ATOM 59 O ALA A 5 5.413 -3.162 -2.042 1.00 0.00 O ATOM 60 CB ALA A 5 7.299 -4.937 -1.246 1.00 0.00 C ATOM 0 H ALA A 5 7.751 -2.085 0.116 1.00 0.00 H new ATOM 0 HA ALA A 5 8.497 -3.468 -2.257 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.912 -5.362 -2.172 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.158 -5.518 -0.911 1.00 0.00 H new ATOM 0 HB3 ALA A 5 6.522 -4.965 -0.482 1.00 0.00 H new HETATM 66 N DVA A 6 6.725 -1.411 -2.206 1.00 0.00 N HETATM 67 CA DVA A 6 5.598 -0.542 -2.643 1.00 0.00 C HETATM 68 CB DVA A 6 5.849 -0.075 -4.073 1.00 0.00 C HETATM 69 CG1 DVA A 6 6.645 -1.137 -4.836 1.00 0.00 C HETATM 70 CG2 DVA A 6 4.515 0.166 -4.786 1.00 0.00 C HETATM 71 C DVA A 6 5.537 0.673 -1.710 1.00 0.00 C HETATM 72 O DVA A 6 6.531 1.333 -1.494 1.00 0.00 O HETATM 0 HG23 DVA A 6 3.941 -0.760 -4.807 1.00 0.00 H new HETATM 0 HG22 DVA A 6 3.950 0.931 -4.253 1.00 0.00 H new HETATM 0 HG21 DVA A 6 4.703 0.499 -5.807 1.00 0.00 H new HETATM 0 HG13 DVA A 6 7.601 -1.302 -4.339 1.00 0.00 H new HETATM 0 HG12 DVA A 6 6.081 -2.070 -4.856 1.00 0.00 H new HETATM 0 HG11 DVA A 6 6.821 -0.797 -5.857 1.00 0.00 H new HETATM 0 HB DVA A 6 6.418 0.854 -4.044 1.00 0.00 H new HETATM 0 HA DVA A 6 4.657 -1.091 -2.605 1.00 0.00 H new ATOM 82 N VAL A 7 4.398 0.982 -1.142 1.00 0.00 N ATOM 83 CA VAL A 7 4.337 2.147 -0.222 1.00 0.00 C ATOM 84 C VAL A 7 3.120 2.047 0.711 1.00 0.00 C ATOM 85 O VAL A 7 2.253 2.896 0.713 1.00 0.00 O ATOM 86 CB VAL A 7 4.260 3.459 -1.015 1.00 0.00 C ATOM 87 CG1 VAL A 7 5.086 4.531 -0.304 1.00 0.00 C ATOM 88 CG2 VAL A 7 4.809 3.256 -2.431 1.00 0.00 C ATOM 0 H VAL A 7 3.520 0.481 -1.276 1.00 0.00 H new ATOM 0 HA VAL A 7 5.247 2.141 0.378 1.00 0.00 H new ATOM 0 HB VAL A 7 3.218 3.773 -1.078 1.00 0.00 H new ATOM 0 HG11 VAL A 7 5.033 5.464 -0.866 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.691 4.689 0.700 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.124 4.206 -0.238 1.00 0.00 H new ATOM 0 HG21 VAL A 7 4.749 4.194 -2.983 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.849 2.934 -2.375 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.221 2.495 -2.944 1.00 0.00 H new HETATM 98 N DVA A 8 3.096 1.047 1.546 1.00 0.00 N HETATM 99 CA DVA A 8 1.987 0.900 2.549 1.00 0.00 C HETATM 100 CB DVA A 8 2.585 1.259 3.903 1.00 0.00 C HETATM 101 CG1 DVA A 8 2.964 2.736 3.906 1.00 0.00 C HETATM 102 CG2 DVA A 8 1.590 0.972 5.031 1.00 0.00 C HETATM 103 C DVA A 8 1.446 -0.544 2.625 1.00 0.00 C HETATM 104 O DVA A 8 2.072 -1.417 3.194 1.00 0.00 O HETATM 0 HG23 DVA A 8 0.687 1.563 4.879 1.00 0.00 H new HETATM 0 HG22 DVA A 8 1.335 -0.088 5.030 1.00 0.00 H new HETATM 0 HG21 DVA A 8 2.039 1.236 5.988 1.00 0.00 H new HETATM 0 HG13 DVA A 8 3.696 2.925 3.121 1.00 0.00 H new HETATM 0 HG12 DVA A 8 2.075 3.340 3.727 1.00 0.00 H new HETATM 0 HG11 DVA A 8 3.393 3.000 4.873 1.00 0.00 H new HETATM 0 HB DVA A 8 3.473 0.649 4.071 1.00 0.00 H new HETATM 0 HA DVA A 8 1.155 1.542 2.260 1.00 0.00 H new ATOM 114 N TRP A 9 0.265 -0.802 2.118 1.00 0.00 N ATOM 115 CA TRP A 9 -0.286 -2.188 2.227 1.00 0.00 C ATOM 116 C TRP A 9 -1.460 -2.381 1.264 1.00 0.00 C ATOM 117 O TRP A 9 -2.602 -2.335 1.665 1.00 0.00 O ATOM 118 CB TRP A 9 -0.797 -2.416 3.653 1.00 0.00 C ATOM 119 CG TRP A 9 -0.656 -3.853 4.020 1.00 0.00 C ATOM 120 CD1 TRP A 9 -1.680 -4.722 4.092 1.00 0.00 C ATOM 121 CD2 TRP A 9 0.544 -4.598 4.377 1.00 0.00 C ATOM 122 NE1 TRP A 9 -1.193 -5.962 4.462 1.00 0.00 N ATOM 123 CE2 TRP A 9 0.174 -5.936 4.652 1.00 0.00 C ATOM 124 CE3 TRP A 9 1.901 -4.248 4.487 1.00 0.00 C ATOM 125 CZ2 TRP A 9 1.118 -6.894 5.022 1.00 0.00 C ATOM 126 CZ3 TRP A 9 2.854 -5.211 4.860 1.00 0.00 C ATOM 127 CH2 TRP A 9 2.463 -6.531 5.126 1.00 0.00 C ATOM 0 H TRP A 9 -0.332 -0.126 1.642 1.00 0.00 H new ATOM 0 HA TRP A 9 0.507 -2.894 1.979 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -0.236 -1.797 4.353 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -1.842 -2.114 3.727 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -2.716 -4.489 3.893 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.772 -6.793 4.580 1.00 0.00 H new ATOM 0 HE3 TRP A 9 2.213 -3.234 4.284 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 0.811 -7.909 5.227 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 3.894 -4.933 4.942 1.00 0.00 H new ATOM 0 HH2 TRP A 9 3.201 -7.266 5.411 1.00 0.00 H new HETATM 138 N DLE A 10 -1.203 -2.596 0.005 1.00 0.00 N HETATM 139 CA DLE A 10 -2.337 -2.786 -0.945 1.00 0.00 C HETATM 140 CB DLE A 10 -2.234 -4.141 -1.669 1.00 0.00 C HETATM 141 CG DLE A 10 -0.781 -4.470 -2.020 1.00 0.00 C HETATM 142 CD1 DLE A 10 -0.640 -5.980 -2.221 1.00 0.00 C HETATM 143 CD2 DLE A 10 -0.396 -3.758 -3.316 1.00 0.00 C HETATM 144 C DLE A 10 -2.348 -1.640 -1.955 1.00 0.00 C HETATM 145 O DLE A 10 -1.395 -1.412 -2.672 1.00 0.00 O HETATM 0 HD23 DLE A 10 -1.049 -4.092 -4.122 1.00 0.00 H new HETATM 0 HD22 DLE A 10 -0.503 -2.681 -3.185 1.00 0.00 H new HETATM 0 HD21 DLE A 10 0.639 -3.992 -3.566 1.00 0.00 H new HETATM 0 HD13 DLE A 10 -0.920 -6.497 -1.303 1.00 0.00 H new HETATM 0 HD12 DLE A 10 -1.293 -6.302 -3.032 1.00 0.00 H new HETATM 0 HD11 DLE A 10 0.394 -6.219 -2.471 1.00 0.00 H new HETATM 0 HG DLE A 10 -0.129 -4.140 -1.211 1.00 0.00 H new HETATM 0 HB3 DLE A 10 -2.645 -4.927 -1.036 1.00 0.00 H new HETATM 0 HB2 DLE A 10 -2.835 -4.117 -2.578 1.00 0.00 H new HETATM 0 HA DLE A 10 -3.270 -2.783 -0.382 1.00 0.00 H new ATOM 157 N TRP A 11 -3.423 -0.905 -1.994 1.00 0.00 N ATOM 158 CA TRP A 11 -3.521 0.249 -2.924 1.00 0.00 C ATOM 159 C TRP A 11 -4.888 0.903 -2.747 1.00 0.00 C ATOM 160 O TRP A 11 -5.903 0.386 -3.172 1.00 0.00 O ATOM 161 CB TRP A 11 -3.351 -0.209 -4.370 1.00 0.00 C ATOM 162 CG TRP A 11 -3.154 0.995 -5.230 1.00 0.00 C ATOM 163 CD1 TRP A 11 -4.122 1.873 -5.563 1.00 0.00 C ATOM 164 CD2 TRP A 11 -1.935 1.478 -5.855 1.00 0.00 C ATOM 165 NE1 TRP A 11 -3.578 2.858 -6.368 1.00 0.00 N ATOM 166 CE2 TRP A 11 -2.230 2.658 -6.576 1.00 0.00 C ATOM 167 CE3 TRP A 11 -0.617 1.005 -5.869 1.00 0.00 C ATOM 168 CZ2 TRP A 11 -1.247 3.344 -7.288 1.00 0.00 C ATOM 169 CZ3 TRP A 11 0.380 1.693 -6.583 1.00 0.00 C ATOM 170 CH2 TRP A 11 0.064 2.860 -7.293 1.00 0.00 C ATOM 0 H TRP A 11 -4.247 -1.058 -1.413 1.00 0.00 H new ATOM 0 HA TRP A 11 -2.729 0.963 -2.698 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -2.496 -0.880 -4.456 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.229 -0.767 -4.696 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -5.155 1.816 -5.252 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.109 3.636 -6.759 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.364 0.105 -5.328 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.497 4.243 -7.832 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 1.394 1.321 -6.585 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.832 3.384 -7.843 1.00 0.00 H new HETATM 181 N DLE A 12 -4.917 2.032 -2.108 1.00 0.00 N HETATM 182 CA DLE A 12 -6.208 2.735 -1.873 1.00 0.00 C HETATM 183 CB DLE A 12 -6.093 4.207 -2.297 1.00 0.00 C HETATM 184 CG DLE A 12 -5.204 4.340 -3.540 1.00 0.00 C HETATM 185 CD1 DLE A 12 -6.078 4.387 -4.793 1.00 0.00 C HETATM 186 CD2 DLE A 12 -4.393 5.635 -3.440 1.00 0.00 C HETATM 187 C DLE A 12 -6.536 2.665 -0.378 1.00 0.00 C HETATM 188 O DLE A 12 -5.841 2.023 0.383 1.00 0.00 O HETATM 0 HD23 DLE A 12 -5.072 6.486 -3.382 1.00 0.00 H new HETATM 0 HD22 DLE A 12 -3.770 5.606 -2.546 1.00 0.00 H new HETATM 0 HD21 DLE A 12 -3.759 5.736 -4.321 1.00 0.00 H new HETATM 0 HD13 DLE A 12 -6.663 3.470 -4.863 1.00 0.00 H new HETATM 0 HD12 DLE A 12 -6.750 5.243 -4.736 1.00 0.00 H new HETATM 0 HD11 DLE A 12 -5.445 4.482 -5.675 1.00 0.00 H new HETATM 0 HG DLE A 12 -4.531 3.485 -3.600 1.00 0.00 H new HETATM 0 HB3 DLE A 12 -7.084 4.610 -2.507 1.00 0.00 H new HETATM 0 HB2 DLE A 12 -5.676 4.796 -1.480 1.00 0.00 H new HETATM 0 HA DLE A 12 -6.995 2.259 -2.459 1.00 0.00 H new ATOM 200 N TRP A 13 -7.577 3.323 0.054 1.00 0.00 N ATOM 201 CA TRP A 13 -7.923 3.290 1.505 1.00 0.00 C ATOM 202 C TRP A 13 -9.210 2.491 1.725 1.00 0.00 C ATOM 203 O TRP A 13 -10.182 2.653 1.017 1.00 0.00 O ATOM 204 CB TRP A 13 -8.121 4.720 2.011 1.00 0.00 C ATOM 205 CG TRP A 13 -8.094 4.726 3.505 1.00 0.00 C ATOM 206 CD1 TRP A 13 -9.171 4.542 4.303 1.00 0.00 C ATOM 207 CD2 TRP A 13 -6.954 4.917 4.393 1.00 0.00 C ATOM 208 NE1 TRP A 13 -8.765 4.611 5.624 1.00 0.00 N ATOM 209 CE2 TRP A 13 -7.408 4.841 5.731 1.00 0.00 C ATOM 210 CE3 TRP A 13 -5.586 5.149 4.167 1.00 0.00 C ATOM 211 CZ2 TRP A 13 -6.533 4.989 6.808 1.00 0.00 C ATOM 212 CZ3 TRP A 13 -4.702 5.299 5.248 1.00 0.00 C ATOM 213 CH2 TRP A 13 -5.175 5.219 6.567 1.00 0.00 C ATOM 0 H TRP A 13 -8.200 3.879 -0.531 1.00 0.00 H new ATOM 0 HA TRP A 13 -7.111 2.812 2.053 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -7.337 5.368 1.620 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -9.071 5.116 1.652 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -10.182 4.370 3.964 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -9.392 4.505 6.422 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -5.212 5.212 3.156 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -6.902 4.926 7.821 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.653 5.477 5.063 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -4.491 5.335 7.395 1.00 0.00 H new HETATM 224 N DLE A 14 -9.226 1.633 2.710 1.00 0.00 N HETATM 225 CA DLE A 14 -10.451 0.829 2.978 1.00 0.00 C HETATM 226 CB DLE A 14 -10.204 -0.102 4.167 1.00 0.00 C HETATM 227 CG DLE A 14 -10.631 0.593 5.462 1.00 0.00 C HETATM 228 CD1 DLE A 14 -12.150 0.506 5.613 1.00 0.00 C HETATM 229 CD2 DLE A 14 -9.961 -0.094 6.652 1.00 0.00 C HETATM 230 C DLE A 14 -10.792 -0.002 1.743 1.00 0.00 C HETATM 231 O DLE A 14 -10.029 -0.068 0.802 1.00 0.00 O HETATM 0 HD23 DLE A 14 -10.262 -1.141 6.685 1.00 0.00 H new HETATM 0 HD22 DLE A 14 -8.878 -0.031 6.546 1.00 0.00 H new HETATM 0 HD21 DLE A 14 -10.264 0.400 7.575 1.00 0.00 H new HETATM 0 HD13 DLE A 14 -12.629 0.995 4.765 1.00 0.00 H new HETATM 0 HD12 DLE A 14 -12.453 -0.541 5.647 1.00 0.00 H new HETATM 0 HD11 DLE A 14 -12.453 1.001 6.536 1.00 0.00 H new HETATM 0 HG DLE A 14 -10.330 1.640 5.428 1.00 0.00 H new HETATM 0 HB3 DLE A 14 -10.763 -1.029 4.038 1.00 0.00 H new HETATM 0 HB2 DLE A 14 -9.149 -0.371 4.218 1.00 0.00 H new HETATM 0 HA DLE A 14 -11.280 1.497 3.209 1.00 0.00 H new HETATM 0 H DLE A 14 -8.397 1.508 3.290 1.00 0.00 H new ATOM 243 N TRP A 15 -11.933 -0.633 1.736 1.00 0.00 N ATOM 244 CA TRP A 15 -12.320 -1.455 0.556 1.00 0.00 C ATOM 245 C TRP A 15 -13.774 -1.918 0.708 1.00 0.00 C ATOM 246 O TRP A 15 -14.380 -1.760 1.749 1.00 0.00 O ATOM 247 CB TRP A 15 -11.368 -2.661 0.442 1.00 0.00 C ATOM 248 CG TRP A 15 -11.911 -3.843 1.186 1.00 0.00 C ATOM 249 CD1 TRP A 15 -12.728 -4.781 0.657 1.00 0.00 C ATOM 250 CD2 TRP A 15 -11.687 -4.230 2.573 1.00 0.00 C ATOM 251 NE1 TRP A 15 -13.024 -5.718 1.630 1.00 0.00 N ATOM 252 CE2 TRP A 15 -12.406 -5.423 2.829 1.00 0.00 C ATOM 253 CE3 TRP A 15 -10.939 -3.668 3.624 1.00 0.00 C ATOM 254 CZ2 TRP A 15 -12.384 -6.036 4.082 1.00 0.00 C ATOM 255 CZ3 TRP A 15 -10.915 -4.283 4.888 1.00 0.00 C ATOM 256 CH2 TRP A 15 -11.637 -5.464 5.116 1.00 0.00 C ATOM 0 H TRP A 15 -12.614 -0.615 2.496 1.00 0.00 H new ATOM 0 HA TRP A 15 -12.242 -0.861 -0.355 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -11.227 -2.920 -0.607 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -10.388 -2.395 0.839 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -13.091 -4.796 -0.360 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -13.625 -6.528 1.480 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -10.380 -2.759 3.459 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -12.940 -6.946 4.252 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -10.337 -3.844 5.688 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -11.616 -5.931 6.090 1.00 0.00 H new HETATM 267 CA ETA A 16 -15.749 -2.956 -0.233 1.00 0.00 C HETATM 268 N ETA A 16 -14.337 -2.486 -0.323 1.00 0.00 N HETATM 269 CB ETA A 16 -16.279 -3.250 -1.636 1.00 0.00 C HETATM 270 O ETA A 16 -17.279 -2.296 -1.968 1.00 0.00 O HETATM 0 HO ETA A 16 -17.621 -2.480 -2.868 1.00 0.00 H new HETATM 0 HN1 ETA A 16 -13.883 -2.407 -1.233 1.00 0.00 H new HETATM 0 HB2 ETA A 16 -15.466 -3.209 -2.361 1.00 0.00 H new HETATM 0 HB1 ETA A 16 -16.693 -4.258 -1.678 1.00 0.00 H new HETATM 0 HA2 ETA A 16 -15.806 -3.853 0.384 1.00 0.00 H new HETATM 0 HA1 ETA A 16 -16.366 -2.197 0.249 1.00 0.00 H new TER 277 ETA A 16 HETATM 278 C FVA B 1 14.456 -4.188 1.766 1.00 0.00 C HETATM 279 N FVA B 1 14.306 -5.332 3.946 1.00 0.00 N HETATM 280 O FVA B 1 15.232 -3.754 0.939 1.00 0.00 O HETATM 281 CA FVA B 1 14.753 -4.085 3.264 1.00 0.00 C HETATM 282 CB FVA B 1 16.257 -3.900 3.473 1.00 0.00 C HETATM 283 CG1 FVA B 1 17.013 -5.048 2.800 1.00 0.00 C HETATM 284 CG2 FVA B 1 16.697 -2.570 2.855 1.00 0.00 C HETATM 291 O1 FVA B 1 12.894 -4.275 5.240 1.00 0.00 O HETATM 293 CN FVA B 1 13.835 -5.035 5.126 1.00 0.00 C HETATM 0 HG23 FVA B 1 16.476 -2.574 1.788 1.00 0.00 H new HETATM 0 HG22 FVA B 1 16.160 -1.751 3.334 1.00 0.00 H new HETATM 0 HG21 FVA B 1 17.769 -2.437 3.003 1.00 0.00 H new HETATM 0 HG13 FVA B 1 16.700 -5.996 3.238 1.00 0.00 H new HETATM 0 HG12 FVA B 1 16.793 -5.052 1.732 1.00 0.00 H new HETATM 0 HG11 FVA B 1 18.084 -4.915 2.950 1.00 0.00 H new HETATM 0 HN FVA B 1 14.289 -5.472 6.016 1.00 0.00 H new HETATM 0 HB FVA B 1 16.477 -3.897 4.541 1.00 0.00 H new HETATM 0 HA FVA B 1 14.220 -3.231 3.683 1.00 0.00 H new HETATM 0 H FVA B 1 14.360 -6.271 3.552 1.00 0.00 H new ATOM 297 N GLY B 2 13.336 -4.757 1.410 1.00 0.00 N ATOM 298 CA GLY B 2 12.991 -4.886 -0.034 1.00 0.00 C ATOM 299 C GLY B 2 13.245 -3.552 -0.739 1.00 0.00 C ATOM 300 O GLY B 2 14.347 -3.260 -1.161 1.00 0.00 O ATOM 0 H GLY B 2 12.645 -5.138 2.057 1.00 0.00 H new ATOM 0 HA2 GLY B 2 13.590 -5.672 -0.493 1.00 0.00 H new ATOM 0 HA3 GLY B 2 11.946 -5.175 -0.145 1.00 0.00 H new ATOM 304 N ALA B 3 12.233 -2.738 -0.869 1.00 0.00 N ATOM 305 CA ALA B 3 12.415 -1.426 -1.542 1.00 0.00 C ATOM 306 C ALA B 3 11.084 -0.668 -1.580 1.00 0.00 C ATOM 307 O ALA B 3 10.022 -1.256 -1.677 1.00 0.00 O ATOM 308 CB ALA B 3 12.916 -1.653 -2.970 1.00 0.00 C ATOM 0 H ALA B 3 11.287 -2.928 -0.537 1.00 0.00 H new ATOM 0 HA ALA B 3 13.145 -0.836 -0.987 1.00 0.00 H new ATOM 0 HB1 ALA B 3 13.050 -0.692 -3.466 1.00 0.00 H new ATOM 0 HB2 ALA B 3 13.868 -2.183 -2.942 1.00 0.00 H new ATOM 0 HB3 ALA B 3 12.187 -2.247 -3.521 1.00 0.00 H new HETATM 314 N DLE B 4 11.135 0.636 -1.529 1.00 0.00 N HETATM 315 CA DLE B 4 9.879 1.438 -1.587 1.00 0.00 C HETATM 316 CB DLE B 4 10.041 2.529 -2.637 1.00 0.00 C HETATM 317 CG DLE B 4 10.097 1.949 -4.063 1.00 0.00 C HETATM 318 CD1 DLE B 4 10.332 0.431 -4.056 1.00 0.00 C HETATM 319 CD2 DLE B 4 8.779 2.255 -4.769 1.00 0.00 C HETATM 320 C DLE B 4 9.591 2.103 -0.239 1.00 0.00 C HETATM 321 O DLE B 4 10.297 2.990 0.199 1.00 0.00 O HETATM 0 HD23 DLE B 4 7.956 1.800 -4.217 1.00 0.00 H new HETATM 0 HD22 DLE B 4 8.633 3.334 -4.814 1.00 0.00 H new HETATM 0 HD21 DLE B 4 8.805 1.850 -5.780 1.00 0.00 H new HETATM 0 HD13 DLE B 4 11.278 0.212 -3.561 1.00 0.00 H new HETATM 0 HD12 DLE B 4 9.520 -0.060 -3.520 1.00 0.00 H new HETATM 0 HD11 DLE B 4 10.365 0.063 -5.082 1.00 0.00 H new HETATM 0 HG DLE B 4 10.934 2.410 -4.587 1.00 0.00 H new HETATM 0 HB3 DLE B 4 9.210 3.231 -2.563 1.00 0.00 H new HETATM 0 HB2 DLE B 4 10.953 3.092 -2.438 1.00 0.00 H new HETATM 0 HA DLE B 4 9.053 0.772 -1.837 1.00 0.00 H new HETATM 0 H DLE B 4 11.917 0.868 -2.141 1.00 0.00 H new ATOM 333 N ALA B 5 8.541 1.695 0.405 1.00 0.00 N ATOM 334 CA ALA B 5 8.172 2.299 1.716 1.00 0.00 C ATOM 335 C ALA B 5 6.896 1.628 2.220 1.00 0.00 C ATOM 336 O ALA B 5 5.864 2.253 2.367 1.00 0.00 O ATOM 337 CB ALA B 5 7.925 3.799 1.538 1.00 0.00 C ATOM 0 H ALA B 5 7.913 0.961 0.079 1.00 0.00 H new ATOM 0 HA ALA B 5 8.979 2.153 2.434 1.00 0.00 H new ATOM 0 HB1 ALA B 5 7.655 4.240 2.498 1.00 0.00 H new ATOM 0 HB2 ALA B 5 8.831 4.275 1.162 1.00 0.00 H new ATOM 0 HB3 ALA B 5 7.113 3.952 0.827 1.00 0.00 H new HETATM 343 N DVA B 6 6.952 0.351 2.467 1.00 0.00 N HETATM 344 CA DVA B 6 5.737 -0.367 2.940 1.00 0.00 C HETATM 345 CB DVA B 6 5.974 -0.889 4.349 1.00 0.00 C HETATM 346 CG1 DVA B 6 6.838 0.105 5.126 1.00 0.00 C HETATM 347 CG2 DVA B 6 4.630 -1.066 5.064 1.00 0.00 C HETATM 348 C DVA B 6 5.471 -1.546 1.998 1.00 0.00 C HETATM 349 O DVA B 6 6.369 -2.294 1.681 1.00 0.00 O HETATM 0 HG23 DVA B 6 4.116 -0.106 5.115 1.00 0.00 H new HETATM 0 HG22 DVA B 6 4.016 -1.778 4.513 1.00 0.00 H new HETATM 0 HG21 DVA B 6 4.801 -1.440 6.073 1.00 0.00 H new HETATM 0 HG13 DVA B 6 7.795 0.228 4.620 1.00 0.00 H new HETATM 0 HG12 DVA B 6 6.329 1.067 5.178 1.00 0.00 H new HETATM 0 HG11 DVA B 6 7.007 -0.271 6.135 1.00 0.00 H new HETATM 0 HB DVA B 6 6.486 -1.850 4.296 1.00 0.00 H new HETATM 0 HA DVA B 6 4.881 0.308 2.947 1.00 0.00 H new ATOM 359 N VAL B 7 4.260 -1.725 1.536 1.00 0.00 N ATOM 360 CA VAL B 7 3.995 -2.854 0.611 1.00 0.00 C ATOM 361 C VAL B 7 2.765 -2.570 -0.261 1.00 0.00 C ATOM 362 O VAL B 7 1.780 -3.278 -0.216 1.00 0.00 O ATOM 363 CB VAL B 7 3.774 -4.144 1.403 1.00 0.00 C ATOM 364 CG1 VAL B 7 4.068 -5.350 0.509 1.00 0.00 C ATOM 365 CG2 VAL B 7 4.706 -4.174 2.614 1.00 0.00 C ATOM 0 H VAL B 7 3.454 -1.141 1.760 1.00 0.00 H new ATOM 0 HA VAL B 7 4.863 -2.970 -0.037 1.00 0.00 H new ATOM 0 HB VAL B 7 2.739 -4.183 1.742 1.00 0.00 H new ATOM 0 HG11 VAL B 7 3.910 -6.269 1.074 1.00 0.00 H new ATOM 0 HG12 VAL B 7 3.401 -5.335 -0.353 1.00 0.00 H new ATOM 0 HG13 VAL B 7 5.102 -5.307 0.168 1.00 0.00 H new ATOM 0 HG21 VAL B 7 4.545 -5.095 3.175 1.00 0.00 H new ATOM 0 HG22 VAL B 7 5.742 -4.131 2.277 1.00 0.00 H new ATOM 0 HG23 VAL B 7 4.497 -3.318 3.255 1.00 0.00 H new HETATM 375 N DVA B 8 2.859 -1.582 -1.099 1.00 0.00 N HETATM 376 CA DVA B 8 1.746 -1.265 -2.055 1.00 0.00 C HETATM 377 CB DVA B 8 2.210 -1.774 -3.409 1.00 0.00 C HETATM 378 CG1 DVA B 8 2.367 -3.291 -3.353 1.00 0.00 C HETATM 379 CG2 DVA B 8 1.209 -1.384 -4.496 1.00 0.00 C HETATM 380 C DVA B 8 1.480 0.251 -2.187 1.00 0.00 C HETATM 381 O DVA B 8 2.249 0.965 -2.796 1.00 0.00 O HETATM 0 HG23 DVA B 8 0.236 -1.819 -4.268 1.00 0.00 H new HETATM 0 HG22 DVA B 8 1.120 -0.298 -4.536 1.00 0.00 H new HETATM 0 HG21 DVA B 8 1.556 -1.756 -5.460 1.00 0.00 H new HETATM 0 HG13 DVA B 8 3.104 -3.553 -2.594 1.00 0.00 H new HETATM 0 HG12 DVA B 8 1.409 -3.747 -3.102 1.00 0.00 H new HETATM 0 HG11 DVA B 8 2.700 -3.658 -4.324 1.00 0.00 H new HETATM 0 HB DVA B 8 3.171 -1.321 -3.652 1.00 0.00 H new HETATM 0 HA DVA B 8 0.824 -1.723 -1.697 1.00 0.00 H new ATOM 391 N TRP B 9 0.381 0.757 -1.682 1.00 0.00 N ATOM 392 CA TRP B 9 0.112 2.222 -1.858 1.00 0.00 C ATOM 393 C TRP B 9 -0.996 2.700 -0.919 1.00 0.00 C ATOM 394 O TRP B 9 -2.087 3.002 -1.354 1.00 0.00 O ATOM 395 CB TRP B 9 -0.341 2.483 -3.297 1.00 0.00 C ATOM 396 CG TRP B 9 -0.346 3.955 -3.565 1.00 0.00 C ATOM 397 CD1 TRP B 9 -1.419 4.656 -3.991 1.00 0.00 C ATOM 398 CD2 TRP B 9 0.745 4.914 -3.435 1.00 0.00 C ATOM 399 NE1 TRP B 9 -1.060 5.985 -4.130 1.00 0.00 N ATOM 400 CE2 TRP B 9 0.264 6.194 -3.799 1.00 0.00 C ATOM 401 CE3 TRP B 9 2.091 4.799 -3.042 1.00 0.00 C ATOM 402 CZ2 TRP B 9 1.088 7.320 -3.773 1.00 0.00 C ATOM 403 CZ3 TRP B 9 2.922 5.932 -3.014 1.00 0.00 C ATOM 404 CH2 TRP B 9 2.421 7.189 -3.379 1.00 0.00 C ATOM 0 H TRP B 9 -0.328 0.235 -1.167 1.00 0.00 H new ATOM 0 HA TRP B 9 1.031 2.762 -1.630 1.00 0.00 H new ATOM 0 HB2 TRP B 9 0.326 1.979 -3.996 1.00 0.00 H new ATOM 0 HB3 TRP B 9 -1.338 2.071 -3.455 1.00 0.00 H new ATOM 0 HD1 TRP B 9 -2.398 4.246 -4.191 1.00 0.00 H new ATOM 0 HE1 TRP B 9 -1.696 6.720 -4.439 1.00 0.00 H new ATOM 0 HE3 TRP B 9 2.488 3.835 -2.760 1.00 0.00 H new ATOM 0 HZ2 TRP B 9 0.697 8.286 -4.056 1.00 0.00 H new ATOM 0 HZ3 TRP B 9 3.953 5.833 -2.709 1.00 0.00 H new ATOM 0 HH2 TRP B 9 3.065 8.055 -3.356 1.00 0.00 H new HETATM 415 N DLE B 10 -0.743 2.790 0.353 1.00 0.00 N HETATM 416 CA DLE B 10 -1.814 3.264 1.272 1.00 0.00 C HETATM 417 CB DLE B 10 -1.381 4.541 2.013 1.00 0.00 C HETATM 418 CG DLE B 10 0.089 4.461 2.433 1.00 0.00 C HETATM 419 CD1 DLE B 10 0.647 5.876 2.599 1.00 0.00 C HETATM 420 CD2 DLE B 10 0.195 3.719 3.764 1.00 0.00 C HETATM 421 C DLE B 10 -2.149 2.160 2.270 1.00 0.00 C HETATM 422 O DLE B 10 -1.342 1.779 3.093 1.00 0.00 O HETATM 0 HD23 DLE B 10 -0.373 4.254 4.525 1.00 0.00 H new HETATM 0 HD22 DLE B 10 -0.207 2.712 3.652 1.00 0.00 H new HETATM 0 HD21 DLE B 10 1.241 3.660 4.066 1.00 0.00 H new HETATM 0 HD13 DLE B 10 0.567 6.412 1.653 1.00 0.00 H new HETATM 0 HD12 DLE B 10 0.078 6.404 3.364 1.00 0.00 H new HETATM 0 HD11 DLE B 10 1.694 5.822 2.898 1.00 0.00 H new HETATM 0 HG DLE B 10 0.658 3.930 1.670 1.00 0.00 H new HETATM 0 HB3 DLE B 10 -1.532 5.408 1.370 1.00 0.00 H new HETATM 0 HB2 DLE B 10 -2.007 4.685 2.894 1.00 0.00 H new HETATM 0 HA DLE B 10 -2.700 3.505 0.684 1.00 0.00 H new ATOM 434 N TRP B 11 -3.337 1.635 2.186 1.00 0.00 N ATOM 435 CA TRP B 11 -3.741 0.545 3.106 1.00 0.00 C ATOM 436 C TRP B 11 -5.178 0.132 2.792 1.00 0.00 C ATOM 437 O TRP B 11 -6.124 0.820 3.123 1.00 0.00 O ATOM 438 CB TRP B 11 -3.644 1.018 4.551 1.00 0.00 C ATOM 439 CG TRP B 11 -3.530 -0.176 5.437 1.00 0.00 C ATOM 440 CD1 TRP B 11 -4.561 -0.956 5.813 1.00 0.00 C ATOM 441 CD2 TRP B 11 -2.341 -0.749 6.043 1.00 0.00 C ATOM 442 NE1 TRP B 11 -4.086 -1.968 6.626 1.00 0.00 N ATOM 443 CE2 TRP B 11 -2.721 -1.882 6.797 1.00 0.00 C ATOM 444 CE3 TRP B 11 -0.986 -0.394 6.013 1.00 0.00 C ATOM 445 CZ2 TRP B 11 -1.786 -2.638 7.501 1.00 0.00 C ATOM 446 CZ3 TRP B 11 -0.037 -1.151 6.719 1.00 0.00 C ATOM 447 CH2 TRP B 11 -0.436 -2.272 7.463 1.00 0.00 C ATOM 0 H TRP B 11 -4.049 1.918 1.513 1.00 0.00 H new ATOM 0 HA TRP B 11 -3.076 -0.308 2.971 1.00 0.00 H new ATOM 0 HB2 TRP B 11 -2.778 1.668 4.679 1.00 0.00 H new ATOM 0 HB3 TRP B 11 -4.524 1.604 4.817 1.00 0.00 H new ATOM 0 HD1 TRP B 11 -5.592 -0.814 5.526 1.00 0.00 H new ATOM 0 HE1 TRP B 11 -4.673 -2.689 7.047 1.00 0.00 H new ATOM 0 HE3 TRP B 11 -0.669 0.467 5.443 1.00 0.00 H new ATOM 0 HZ2 TRP B 11 -2.101 -3.499 8.071 1.00 0.00 H new ATOM 0 HZ3 TRP B 11 1.005 -0.869 6.689 1.00 0.00 H new ATOM 0 HH2 TRP B 11 0.297 -2.851 8.005 1.00 0.00 H new HETATM 458 N DLE B 12 -5.342 -0.985 2.148 1.00 0.00 N HETATM 459 CA DLE B 12 -6.712 -1.459 1.795 1.00 0.00 C HETATM 460 CB DLE B 12 -6.884 -2.933 2.195 1.00 0.00 C HETATM 461 CG DLE B 12 -5.921 -3.302 3.331 1.00 0.00 C HETATM 462 CD1 DLE B 12 -6.504 -2.844 4.669 1.00 0.00 C HETATM 463 CD2 DLE B 12 -5.732 -4.819 3.357 1.00 0.00 C HETATM 464 C DLE B 12 -6.913 -1.328 0.281 1.00 0.00 C HETATM 465 O DLE B 12 -6.099 -0.756 -0.415 1.00 0.00 O HETATM 0 HD23 DLE B 12 -6.695 -5.303 3.522 1.00 0.00 H new HETATM 0 HD22 DLE B 12 -5.318 -5.150 2.405 1.00 0.00 H new HETATM 0 HD21 DLE B 12 -5.048 -5.087 4.163 1.00 0.00 H new HETATM 0 HD13 DLE B 12 -6.647 -1.764 4.653 1.00 0.00 H new HETATM 0 HD12 DLE B 12 -7.463 -3.334 4.835 1.00 0.00 H new HETATM 0 HD11 DLE B 12 -5.818 -3.107 5.474 1.00 0.00 H new HETATM 0 HG DLE B 12 -4.961 -2.812 3.167 1.00 0.00 H new HETATM 0 HB3 DLE B 12 -7.912 -3.112 2.510 1.00 0.00 H new HETATM 0 HB2 DLE B 12 -6.699 -3.573 1.332 1.00 0.00 H new HETATM 0 HA DLE B 12 -7.446 -0.855 2.328 1.00 0.00 H new HETATM 0 H DLE B 12 -4.680 -1.622 2.591 1.00 0.00 H new ATOM 477 N TRP B 13 -7.985 -1.866 -0.236 1.00 0.00 N ATOM 478 CA TRP B 13 -8.228 -1.784 -1.706 1.00 0.00 C ATOM 479 C TRP B 13 -9.354 -0.788 -2.002 1.00 0.00 C ATOM 480 O TRP B 13 -10.391 -0.800 -1.371 1.00 0.00 O ATOM 481 CB TRP B 13 -8.628 -3.164 -2.229 1.00 0.00 C ATOM 482 CG TRP B 13 -8.732 -3.121 -3.720 1.00 0.00 C ATOM 483 CD1 TRP B 13 -9.779 -2.614 -4.409 1.00 0.00 C ATOM 484 CD2 TRP B 13 -7.775 -3.591 -4.713 1.00 0.00 C ATOM 485 NE1 TRP B 13 -9.527 -2.743 -5.763 1.00 0.00 N ATOM 486 CE2 TRP B 13 -8.304 -3.339 -6.002 1.00 0.00 C ATOM 487 CE3 TRP B 13 -6.514 -4.206 -4.623 1.00 0.00 C ATOM 488 CZ2 TRP B 13 -7.606 -3.684 -7.158 1.00 0.00 C ATOM 489 CZ3 TRP B 13 -5.808 -4.554 -5.786 1.00 0.00 C ATOM 490 CH2 TRP B 13 -6.354 -4.294 -7.051 1.00 0.00 C ATOM 0 H TRP B 13 -8.703 -2.359 0.296 1.00 0.00 H new ATOM 0 HA TRP B 13 -7.316 -1.448 -2.198 1.00 0.00 H new ATOM 0 HB2 TRP B 13 -7.890 -3.907 -1.927 1.00 0.00 H new ATOM 0 HB3 TRP B 13 -9.581 -3.467 -1.796 1.00 0.00 H new ATOM 0 HD1 TRP B 13 -10.667 -2.179 -3.974 1.00 0.00 H new ATOM 0 HE1 TRP B 13 -10.166 -2.435 -6.496 1.00 0.00 H new ATOM 0 HE3 TRP B 13 -6.086 -4.412 -3.653 1.00 0.00 H new ATOM 0 HZ2 TRP B 13 -8.030 -3.481 -8.130 1.00 0.00 H new ATOM 0 HZ3 TRP B 13 -4.839 -5.024 -5.706 1.00 0.00 H new ATOM 0 HH2 TRP B 13 -5.807 -4.565 -7.942 1.00 0.00 H new HETATM 501 N DLE B 14 -9.160 0.065 -2.972 1.00 0.00 N HETATM 502 CA DLE B 14 -10.218 1.055 -3.325 1.00 0.00 C HETATM 503 CB DLE B 14 -9.776 1.860 -4.548 1.00 0.00 C HETATM 504 CG DLE B 14 -9.656 0.930 -5.757 1.00 0.00 C HETATM 505 CD1 DLE B 14 -11.047 0.659 -6.335 1.00 0.00 C HETATM 506 CD2 DLE B 14 -8.783 1.594 -6.824 1.00 0.00 C HETATM 507 C DLE B 14 -10.450 2.007 -2.151 1.00 0.00 C HETATM 508 O DLE B 14 -9.728 1.992 -1.173 1.00 0.00 O HETATM 0 HD23 DLE B 14 -9.238 2.535 -7.133 1.00 0.00 H new HETATM 0 HD22 DLE B 14 -7.792 1.788 -6.414 1.00 0.00 H new HETATM 0 HD21 DLE B 14 -8.696 0.933 -7.686 1.00 0.00 H new HETATM 0 HD13 DLE B 14 -11.671 0.188 -5.576 1.00 0.00 H new HETATM 0 HD12 DLE B 14 -11.502 1.600 -6.645 1.00 0.00 H new HETATM 0 HD11 DLE B 14 -10.960 -0.004 -7.196 1.00 0.00 H new HETATM 0 HG DLE B 14 -9.202 -0.011 -5.447 1.00 0.00 H new HETATM 0 HB3 DLE B 14 -10.496 2.651 -4.755 1.00 0.00 H new HETATM 0 HB2 DLE B 14 -8.819 2.343 -4.352 1.00 0.00 H new HETATM 0 HA DLE B 14 -11.144 0.525 -3.549 1.00 0.00 H new HETATM 0 H DLE B 14 -8.306 0.012 -3.527 1.00 0.00 H new ATOM 520 N TRP B 15 -11.454 2.836 -2.242 1.00 0.00 N ATOM 521 CA TRP B 15 -11.736 3.791 -1.135 1.00 0.00 C ATOM 522 C TRP B 15 -12.894 3.259 -0.289 1.00 0.00 C ATOM 523 O TRP B 15 -13.785 2.599 -0.784 1.00 0.00 O ATOM 524 CB TRP B 15 -12.116 5.153 -1.721 1.00 0.00 C ATOM 525 CG TRP B 15 -11.124 6.178 -1.272 1.00 0.00 C ATOM 526 CD1 TRP B 15 -11.262 6.968 -0.183 1.00 0.00 C ATOM 527 CD2 TRP B 15 -9.848 6.534 -1.877 1.00 0.00 C ATOM 528 NE1 TRP B 15 -10.152 7.786 -0.081 1.00 0.00 N ATOM 529 CE2 TRP B 15 -9.252 7.558 -1.102 1.00 0.00 C ATOM 530 CE3 TRP B 15 -9.156 6.073 -3.012 1.00 0.00 C ATOM 531 CZ2 TRP B 15 -8.014 8.105 -1.443 1.00 0.00 C ATOM 532 CZ3 TRP B 15 -7.909 6.623 -3.357 1.00 0.00 C ATOM 533 CH2 TRP B 15 -7.341 7.637 -2.573 1.00 0.00 C ATOM 0 H TRP B 15 -12.091 2.893 -3.036 1.00 0.00 H new ATOM 0 HA TRP B 15 -10.849 3.899 -0.511 1.00 0.00 H new ATOM 0 HB2 TRP B 15 -12.135 5.101 -2.810 1.00 0.00 H new ATOM 0 HB3 TRP B 15 -13.118 5.434 -1.398 1.00 0.00 H new ATOM 0 HD1 TRP B 15 -12.102 6.961 0.496 1.00 0.00 H new ATOM 0 HE1 TRP B 15 -10.015 8.474 0.659 1.00 0.00 H new ATOM 0 HE3 TRP B 15 -9.585 5.292 -3.622 1.00 0.00 H new ATOM 0 HZ2 TRP B 15 -7.579 8.886 -0.836 1.00 0.00 H new ATOM 0 HZ3 TRP B 15 -7.386 6.263 -4.230 1.00 0.00 H new ATOM 0 HH2 TRP B 15 -6.383 8.056 -2.843 1.00 0.00 H new HETATM 544 CA ETA B 16 -13.989 3.049 1.861 1.00 0.00 C HETATM 545 N ETA B 16 -12.888 3.541 0.986 1.00 0.00 N HETATM 546 CB ETA B 16 -13.730 3.487 3.303 1.00 0.00 C HETATM 547 O ETA B 16 -14.879 3.208 4.091 1.00 0.00 O HETATM 0 HO ETA B 16 -14.716 3.486 5.017 1.00 0.00 H new HETATM 0 HN1 ETA B 16 -12.121 4.081 1.386 1.00 0.00 H new HETATM 0 HB2 ETA B 16 -12.863 2.962 3.705 1.00 0.00 H new HETATM 0 HB1 ETA B 16 -13.502 4.552 3.336 1.00 0.00 H new HETATM 0 HA2 ETA B 16 -14.945 3.443 1.516 1.00 0.00 H new HETATM 0 HA1 ETA B 16 -14.053 1.962 1.806 1.00 0.00 H new TER 554 ETA B 16