USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, 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 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 NoAdj-H: B 16 ETA HN1 : 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 14.750 2.507 -2.240 1.00 0.00 C HETATM 2 N FVA A 1 13.774 3.482 -4.285 1.00 0.00 N HETATM 3 O FVA A 1 15.653 2.035 -1.579 1.00 0.00 O HETATM 4 CA FVA A 1 14.841 2.581 -3.766 1.00 0.00 C HETATM 5 CB FVA A 1 16.212 3.126 -4.171 1.00 0.00 C HETATM 6 CG1 FVA A 1 16.555 2.652 -5.583 1.00 0.00 C HETATM 7 CG2 FVA A 1 16.179 4.656 -4.143 1.00 0.00 C HETATM 14 O1 FVA A 1 13.018 3.807 -6.312 1.00 0.00 O HETATM 16 CN FVA A 1 13.346 3.034 -5.433 1.00 0.00 C HETATM 0 HG23 FVA A 1 15.423 5.016 -4.841 1.00 0.00 H new HETATM 0 HG22 FVA A 1 15.935 4.996 -3.137 1.00 0.00 H new HETATM 0 HG21 FVA A 1 17.155 5.046 -4.431 1.00 0.00 H new HETATM 0 HG13 FVA A 1 16.577 1.562 -5.606 1.00 0.00 H new HETATM 0 HG12 FVA A 1 15.801 3.014 -6.282 1.00 0.00 H new HETATM 0 HG11 FVA A 1 17.532 3.041 -5.870 1.00 0.00 H new HETATM 0 HN FVA A 1 13.282 1.960 -5.605 1.00 0.00 H new HETATM 0 HB FVA A 1 16.967 2.763 -3.473 1.00 0.00 H new HETATM 0 HA FVA A 1 14.709 1.584 -4.186 1.00 0.00 H new HETATM 0 H FVA A 1 13.431 4.320 -3.815 1.00 0.00 H new ATOM 20 N GLY A 2 13.666 2.965 -1.676 1.00 0.00 N ATOM 21 CA GLY A 2 13.521 2.914 -0.193 1.00 0.00 C ATOM 22 C GLY A 2 13.559 1.457 0.268 1.00 0.00 C ATOM 23 O GLY A 2 14.435 0.703 -0.105 1.00 0.00 O ATOM 0 H GLY A 2 12.876 3.372 -2.177 1.00 0.00 H new ATOM 0 HA2 GLY A 2 14.323 3.479 0.282 1.00 0.00 H new ATOM 0 HA3 GLY A 2 12.582 3.379 0.108 1.00 0.00 H new ATOM 27 N ALA A 3 12.616 1.048 1.072 1.00 0.00 N ATOM 28 CA ALA A 3 12.613 -0.364 1.544 1.00 0.00 C ATOM 29 C ALA A 3 11.178 -0.894 1.600 1.00 0.00 C ATOM 30 O ALA A 3 10.226 -0.142 1.702 1.00 0.00 O ATOM 31 CB ALA A 3 13.237 -0.444 2.938 1.00 0.00 C ATOM 0 H ALA A 3 11.852 1.627 1.420 1.00 0.00 H new ATOM 0 HA ALA A 3 13.194 -0.970 0.849 1.00 0.00 H new ATOM 0 HB1 ALA A 3 13.233 -1.479 3.280 1.00 0.00 H new ATOM 0 HB2 ALA A 3 14.263 -0.079 2.899 1.00 0.00 H new ATOM 0 HB3 ALA A 3 12.660 0.169 3.631 1.00 0.00 H new HETATM 37 N DLE A 4 11.019 -2.188 1.550 1.00 0.00 N HETATM 38 CA DLE A 4 9.653 -2.775 1.617 1.00 0.00 C HETATM 39 CB DLE A 4 9.644 -3.903 2.645 1.00 0.00 C HETATM 40 CG DLE A 4 9.833 -3.375 4.081 1.00 0.00 C HETATM 41 CD1 DLE A 4 10.309 -1.917 4.096 1.00 0.00 C HETATM 42 CD2 DLE A 4 8.504 -3.479 4.823 1.00 0.00 C HETATM 43 C DLE A 4 9.252 -3.348 0.258 1.00 0.00 C HETATM 44 O DLE A 4 9.841 -4.290 -0.234 1.00 0.00 O HETATM 0 HD23 DLE A 4 7.752 -2.883 4.307 1.00 0.00 H new HETATM 0 HD22 DLE A 4 8.184 -4.521 4.852 1.00 0.00 H new HETATM 0 HD21 DLE A 4 8.626 -3.108 5.841 1.00 0.00 H new HETATM 0 HD13 DLE A 4 11.264 -1.841 3.576 1.00 0.00 H new HETATM 0 HD12 DLE A 4 9.572 -1.289 3.596 1.00 0.00 H new HETATM 0 HD11 DLE A 4 10.430 -1.584 5.127 1.00 0.00 H new HETATM 0 HG DLE A 4 10.598 -3.979 4.568 1.00 0.00 H new HETATM 0 HB3 DLE A 4 8.701 -4.446 2.579 1.00 0.00 H new HETATM 0 HB2 DLE A 4 10.438 -4.613 2.412 1.00 0.00 H new HETATM 0 HA DLE A 4 8.948 -1.994 1.900 1.00 0.00 H new HETATM 0 H DLE A 4 11.762 -2.557 2.143 1.00 0.00 H new ATOM 56 N ALA A 5 8.238 -2.795 -0.340 1.00 0.00 N ATOM 57 CA ALA A 5 7.767 -3.300 -1.660 1.00 0.00 C ATOM 58 C ALA A 5 6.568 -2.462 -2.103 1.00 0.00 C ATOM 59 O ALA A 5 5.463 -2.953 -2.232 1.00 0.00 O ATOM 60 CB ALA A 5 7.346 -4.765 -1.526 1.00 0.00 C ATOM 0 H ALA A 5 7.709 -2.006 0.032 1.00 0.00 H new ATOM 0 HA ALA A 5 8.567 -3.224 -2.396 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.001 -5.134 -2.492 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.197 -5.359 -1.193 1.00 0.00 H new ATOM 0 HB3 ALA A 5 6.539 -4.847 -0.798 1.00 0.00 H new HETATM 66 N DVA A 6 6.777 -1.197 -2.321 1.00 0.00 N HETATM 67 CA DVA A 6 5.654 -0.313 -2.738 1.00 0.00 C HETATM 68 CB DVA A 6 5.917 0.198 -4.146 1.00 0.00 C HETATM 69 CG1 DVA A 6 6.577 -0.903 -4.978 1.00 0.00 C HETATM 70 CG2 DVA A 6 4.595 0.613 -4.799 1.00 0.00 C HETATM 71 C DVA A 6 5.586 0.873 -1.770 1.00 0.00 C HETATM 72 O DVA A 6 6.580 1.523 -1.523 1.00 0.00 O HETATM 0 HG23 DVA A 6 3.927 -0.247 -4.846 1.00 0.00 H new HETATM 0 HG22 DVA A 6 4.130 1.403 -4.209 1.00 0.00 H new HETATM 0 HG21 DVA A 6 4.787 0.979 -5.808 1.00 0.00 H new HETATM 0 HG13 DVA A 6 7.521 -1.192 -4.516 1.00 0.00 H new HETATM 0 HG12 DVA A 6 5.916 -1.769 -5.025 1.00 0.00 H new HETATM 0 HG11 DVA A 6 6.764 -0.534 -5.986 1.00 0.00 H new HETATM 0 HB DVA A 6 6.581 1.061 -4.097 1.00 0.00 H new HETATM 0 HA DVA A 6 4.713 -0.863 -2.723 1.00 0.00 H new ATOM 82 N VAL A 7 4.443 1.172 -1.208 1.00 0.00 N ATOM 83 CA VAL A 7 4.381 2.310 -0.255 1.00 0.00 C ATOM 84 C VAL A 7 3.157 2.181 0.660 1.00 0.00 C ATOM 85 O VAL A 7 2.285 3.025 0.676 1.00 0.00 O ATOM 86 CB VAL A 7 4.316 3.645 -1.008 1.00 0.00 C ATOM 87 CG1 VAL A 7 5.169 4.682 -0.275 1.00 0.00 C ATOM 88 CG2 VAL A 7 4.843 3.476 -2.436 1.00 0.00 C ATOM 0 H VAL A 7 3.563 0.682 -1.367 1.00 0.00 H new ATOM 0 HA VAL A 7 5.286 2.287 0.352 1.00 0.00 H new ATOM 0 HB VAL A 7 3.279 3.978 -1.049 1.00 0.00 H new ATOM 0 HG11 VAL A 7 5.125 5.632 -0.808 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.789 4.816 0.738 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.202 4.338 -0.232 1.00 0.00 H new ATOM 0 HG21 VAL A 7 4.791 4.431 -2.958 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.878 3.136 -2.404 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.236 2.740 -2.963 1.00 0.00 H new HETATM 98 N DVA A 8 3.133 1.161 1.465 1.00 0.00 N HETATM 99 CA DVA A 8 2.019 0.981 2.451 1.00 0.00 C HETATM 100 CB DVA A 8 2.601 1.316 3.812 1.00 0.00 C HETATM 101 CG1 DVA A 8 2.984 2.793 3.848 1.00 0.00 C HETATM 102 CG2 DVA A 8 1.582 1.012 4.908 1.00 0.00 C HETATM 103 C DVA A 8 1.497 -0.471 2.505 1.00 0.00 C HETATM 104 O DVA A 8 2.141 -1.345 3.051 1.00 0.00 O HETATM 0 HG23 DVA A 8 0.685 1.609 4.746 1.00 0.00 H new HETATM 0 HG22 DVA A 8 1.323 -0.046 4.881 1.00 0.00 H new HETATM 0 HG21 DVA A 8 2.010 1.256 5.880 1.00 0.00 H new HETATM 0 HG13 DVA A 8 3.725 2.996 3.075 1.00 0.00 H new HETATM 0 HG12 DVA A 8 2.098 3.403 3.670 1.00 0.00 H new HETATM 0 HG11 DVA A 8 3.402 3.037 4.825 1.00 0.00 H new HETATM 0 HB DVA A 8 3.489 0.708 3.985 1.00 0.00 H new HETATM 0 HA DVA A 8 1.183 1.617 2.161 1.00 0.00 H new ATOM 114 N TRP A 9 0.319 -0.738 1.999 1.00 0.00 N ATOM 115 CA TRP A 9 -0.210 -2.136 2.089 1.00 0.00 C ATOM 116 C TRP A 9 -1.384 -2.334 1.130 1.00 0.00 C ATOM 117 O TRP A 9 -2.513 -2.461 1.551 1.00 0.00 O ATOM 118 CB TRP A 9 -0.712 -2.394 3.513 1.00 0.00 C ATOM 119 CG TRP A 9 -0.945 -3.857 3.707 1.00 0.00 C ATOM 120 CD1 TRP A 9 -2.125 -4.405 4.070 1.00 0.00 C ATOM 121 CD2 TRP A 9 -0.007 -4.963 3.562 1.00 0.00 C ATOM 122 NE1 TRP A 9 -1.975 -5.778 4.153 1.00 0.00 N ATOM 123 CE2 TRP A 9 -0.688 -6.170 3.849 1.00 0.00 C ATOM 124 CE3 TRP A 9 1.353 -5.037 3.210 1.00 0.00 C ATOM 125 CZ2 TRP A 9 -0.043 -7.405 3.789 1.00 0.00 C ATOM 126 CZ3 TRP A 9 2.005 -6.280 3.150 1.00 0.00 C ATOM 127 CH2 TRP A 9 1.308 -7.461 3.438 1.00 0.00 C ATOM 0 H TRP A 9 -0.290 -0.064 1.536 1.00 0.00 H new ATOM 0 HA TRP A 9 0.594 -2.824 1.827 1.00 0.00 H new ATOM 0 HB2 TRP A 9 0.018 -2.033 4.237 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -1.635 -1.842 3.689 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -3.037 -3.860 4.264 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.724 -6.421 4.408 1.00 0.00 H new ATOM 0 HE3 TRP A 9 1.899 -4.133 2.985 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -0.584 -8.312 4.012 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 3.050 -6.326 2.880 1.00 0.00 H new ATOM 0 HH2 TRP A 9 1.815 -8.413 3.389 1.00 0.00 H new HETATM 138 N DLE A 10 -1.142 -2.372 -0.149 1.00 0.00 N HETATM 139 CA DLE A 10 -2.277 -2.569 -1.093 1.00 0.00 C HETATM 140 CB DLE A 10 -2.129 -3.903 -1.841 1.00 0.00 C HETATM 141 CG DLE A 10 -0.673 -4.134 -2.247 1.00 0.00 C HETATM 142 CD1 DLE A 10 -0.423 -5.633 -2.415 1.00 0.00 C HETATM 143 CD2 DLE A 10 -0.402 -3.427 -3.574 1.00 0.00 C HETATM 144 C DLE A 10 -2.323 -1.409 -2.083 1.00 0.00 C HETATM 145 O DLE A 10 -1.399 -1.178 -2.837 1.00 0.00 O HETATM 0 HD23 DLE A 10 -1.063 -3.828 -4.342 1.00 0.00 H new HETATM 0 HD22 DLE A 10 -0.584 -2.358 -3.461 1.00 0.00 H new HETATM 0 HD21 DLE A 10 0.635 -3.589 -3.867 1.00 0.00 H new HETATM 0 HD13 DLE A 10 -0.623 -6.143 -1.473 1.00 0.00 H new HETATM 0 HD12 DLE A 10 -1.083 -6.028 -3.188 1.00 0.00 H new HETATM 0 HD11 DLE A 10 0.615 -5.799 -2.704 1.00 0.00 H new HETATM 0 HG DLE A 10 -0.012 -3.738 -1.476 1.00 0.00 H new HETATM 0 HB3 DLE A 10 -2.469 -4.721 -1.207 1.00 0.00 H new HETATM 0 HB2 DLE A 10 -2.763 -3.901 -2.727 1.00 0.00 H new HETATM 0 HA DLE A 10 -3.209 -2.596 -0.528 1.00 0.00 H new ATOM 157 N TRP A 11 -3.393 -0.663 -2.069 1.00 0.00 N ATOM 158 CA TRP A 11 -3.513 0.494 -2.983 1.00 0.00 C ATOM 159 C TRP A 11 -4.871 1.156 -2.762 1.00 0.00 C ATOM 160 O TRP A 11 -5.909 0.601 -3.062 1.00 0.00 O ATOM 161 CB TRP A 11 -3.380 0.043 -4.435 1.00 0.00 C ATOM 162 CG TRP A 11 -3.194 1.251 -5.292 1.00 0.00 C ATOM 163 CD1 TRP A 11 -4.150 2.163 -5.545 1.00 0.00 C ATOM 164 CD2 TRP A 11 -2.003 1.702 -5.992 1.00 0.00 C ATOM 165 NE1 TRP A 11 -3.631 3.142 -6.373 1.00 0.00 N ATOM 166 CE2 TRP A 11 -2.308 2.900 -6.676 1.00 0.00 C ATOM 167 CE3 TRP A 11 -0.707 1.187 -6.103 1.00 0.00 C ATOM 168 CZ2 TRP A 11 -1.356 3.567 -7.443 1.00 0.00 C ATOM 169 CZ3 TRP A 11 0.261 1.853 -6.874 1.00 0.00 C ATOM 170 CH2 TRP A 11 -0.064 3.042 -7.545 1.00 0.00 C ATOM 0 H TRP A 11 -4.194 -0.812 -1.455 1.00 0.00 H new ATOM 0 HA TRP A 11 -2.715 1.207 -2.774 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -2.532 -0.634 -4.545 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.269 -0.507 -4.744 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -5.160 2.135 -5.163 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.161 3.943 -6.717 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.449 0.271 -5.593 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.614 4.482 -7.955 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 1.259 1.448 -6.950 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.682 3.550 -8.138 1.00 0.00 H new HETATM 181 N DLE A 12 -4.858 2.336 -2.224 1.00 0.00 N HETATM 182 CA DLE A 12 -6.132 3.061 -1.953 1.00 0.00 C HETATM 183 CB DLE A 12 -6.060 4.487 -2.522 1.00 0.00 C HETATM 184 CG DLE A 12 -5.280 4.501 -3.842 1.00 0.00 C HETATM 185 CD1 DLE A 12 -6.250 4.336 -5.013 1.00 0.00 C HETATM 186 CD2 DLE A 12 -4.547 5.837 -3.979 1.00 0.00 C HETATM 187 C DLE A 12 -6.349 3.143 -0.438 1.00 0.00 C HETATM 188 O DLE A 12 -5.408 3.175 0.333 1.00 0.00 O HETATM 0 HD23 DLE A 12 -5.271 6.652 -3.974 1.00 0.00 H new HETATM 0 HD22 DLE A 12 -3.856 5.960 -3.145 1.00 0.00 H new HETATM 0 HD21 DLE A 12 -3.991 5.852 -4.916 1.00 0.00 H new HETATM 0 HD13 DLE A 12 -6.780 3.388 -4.916 1.00 0.00 H new HETATM 0 HD12 DLE A 12 -6.969 5.156 -5.009 1.00 0.00 H new HETATM 0 HD11 DLE A 12 -5.694 4.346 -5.950 1.00 0.00 H new HETATM 0 HG DLE A 12 -4.561 3.682 -3.848 1.00 0.00 H new HETATM 0 HB3 DLE A 12 -7.067 4.871 -2.684 1.00 0.00 H new HETATM 0 HB2 DLE A 12 -5.579 5.148 -1.802 1.00 0.00 H new HETATM 0 HA DLE A 12 -6.955 2.525 -2.426 1.00 0.00 H new ATOM 200 N TRP A 13 -7.581 3.189 -0.003 1.00 0.00 N ATOM 201 CA TRP A 13 -7.848 3.284 1.462 1.00 0.00 C ATOM 202 C TRP A 13 -9.017 2.370 1.843 1.00 0.00 C ATOM 203 O TRP A 13 -10.101 2.478 1.306 1.00 0.00 O ATOM 204 CB TRP A 13 -8.203 4.730 1.813 1.00 0.00 C ATOM 205 CG TRP A 13 -8.080 4.933 3.289 1.00 0.00 C ATOM 206 CD1 TRP A 13 -9.121 5.090 4.139 1.00 0.00 C ATOM 207 CD2 TRP A 13 -6.873 5.005 4.101 1.00 0.00 C ATOM 208 NE1 TRP A 13 -8.629 5.253 5.422 1.00 0.00 N ATOM 209 CE2 TRP A 13 -7.249 5.209 5.450 1.00 0.00 C ATOM 210 CE3 TRP A 13 -5.501 4.915 3.802 1.00 0.00 C ATOM 211 CZ2 TRP A 13 -6.299 5.319 6.466 1.00 0.00 C ATOM 212 CZ3 TRP A 13 -4.542 5.025 4.822 1.00 0.00 C ATOM 213 CH2 TRP A 13 -4.940 5.227 6.151 1.00 0.00 C ATOM 0 H TRP A 13 -8.410 3.165 -0.596 1.00 0.00 H new ATOM 0 HA TRP A 13 -6.959 2.974 2.011 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -7.541 5.416 1.285 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -9.219 4.955 1.488 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -10.165 5.088 3.862 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -9.214 5.389 6.246 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -5.183 4.760 2.781 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -6.611 5.474 7.488 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.492 4.954 4.581 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -4.197 5.311 6.931 1.00 0.00 H new HETATM 224 N DLE A 14 -8.808 1.477 2.771 1.00 0.00 N HETATM 225 CA DLE A 14 -9.909 0.565 3.194 1.00 0.00 C HETATM 226 CB DLE A 14 -9.400 -0.378 4.286 1.00 0.00 C HETATM 227 CG DLE A 14 -8.989 0.437 5.512 1.00 0.00 C HETATM 228 CD1 DLE A 14 -10.144 1.351 5.927 1.00 0.00 C HETATM 229 CD2 DLE A 14 -8.651 -0.513 6.664 1.00 0.00 C HETATM 230 C DLE A 14 -10.388 -0.256 1.994 1.00 0.00 C HETATM 231 O DLE A 14 -9.709 -0.361 0.993 1.00 0.00 O HETATM 0 HD23 DLE A 14 -9.525 -1.118 6.905 1.00 0.00 H new HETATM 0 HD22 DLE A 14 -7.829 -1.165 6.369 1.00 0.00 H new HETATM 0 HD21 DLE A 14 -8.358 0.066 7.539 1.00 0.00 H new HETATM 0 HD13 DLE A 14 -10.386 2.026 5.106 1.00 0.00 H new HETATM 0 HD12 DLE A 14 -11.018 0.746 6.169 1.00 0.00 H new HETATM 0 HD11 DLE A 14 -9.852 1.933 6.801 1.00 0.00 H new HETATM 0 HG DLE A 14 -8.115 1.043 5.271 1.00 0.00 H new HETATM 0 HB3 DLE A 14 -10.177 -1.093 4.555 1.00 0.00 H new HETATM 0 HB2 DLE A 14 -8.551 -0.954 3.917 1.00 0.00 H new HETATM 0 HA DLE A 14 -10.738 1.157 3.581 1.00 0.00 H new HETATM 0 H DLE A 14 -7.889 1.403 3.206 1.00 0.00 H new ATOM 243 N TRP A 15 -11.556 -0.835 2.085 1.00 0.00 N ATOM 244 CA TRP A 15 -12.078 -1.641 0.946 1.00 0.00 C ATOM 245 C TRP A 15 -13.518 -2.081 1.246 1.00 0.00 C ATOM 246 O TRP A 15 -14.101 -1.693 2.238 1.00 0.00 O ATOM 247 CB TRP A 15 -11.172 -2.867 0.726 1.00 0.00 C ATOM 248 CG TRP A 15 -11.615 -4.018 1.579 1.00 0.00 C ATOM 249 CD1 TRP A 15 -12.406 -5.032 1.159 1.00 0.00 C ATOM 250 CD2 TRP A 15 -11.306 -4.291 2.976 1.00 0.00 C ATOM 251 NE1 TRP A 15 -12.606 -5.909 2.211 1.00 0.00 N ATOM 252 CE2 TRP A 15 -11.948 -5.494 3.352 1.00 0.00 C ATOM 253 CE3 TRP A 15 -10.542 -3.617 3.944 1.00 0.00 C ATOM 254 CZ2 TRP A 15 -11.835 -6.011 4.644 1.00 0.00 C ATOM 255 CZ3 TRP A 15 -10.425 -4.134 5.245 1.00 0.00 C ATOM 256 CH2 TRP A 15 -11.071 -5.328 5.594 1.00 0.00 C ATOM 0 H TRP A 15 -12.169 -0.784 2.898 1.00 0.00 H new ATOM 0 HA TRP A 15 -12.079 -1.039 0.037 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -11.195 -3.157 -0.324 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -10.140 -2.609 0.963 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -12.815 -5.140 0.165 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -13.170 -6.757 2.151 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -10.041 -2.695 3.686 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -12.334 -6.932 4.907 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -9.834 -3.608 5.980 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -10.978 -5.720 6.596 1.00 0.00 H new HETATM 267 CA ETA A 16 -15.488 -3.349 0.628 1.00 0.00 C HETATM 268 N ETA A 16 -14.090 -2.887 0.394 1.00 0.00 N HETATM 269 CB ETA A 16 -16.338 -3.053 -0.607 1.00 0.00 C HETATM 270 O ETA A 16 -15.899 -3.868 -1.686 1.00 0.00 O HETATM 0 HO ETA A 16 -16.443 -3.682 -2.479 1.00 0.00 H new HETATM 0 HB2 ETA A 16 -17.389 -3.247 -0.394 1.00 0.00 H new HETATM 0 HB1 ETA A 16 -16.256 -2.000 -0.875 1.00 0.00 H new HETATM 0 HA2 ETA A 16 -15.498 -4.418 0.841 1.00 0.00 H new HETATM 0 HA1 ETA A 16 -15.907 -2.846 1.500 1.00 0.00 H new TER 277 ETA A 16 HETATM 278 C FVA B 1 13.938 -4.770 2.019 1.00 0.00 C HETATM 279 N FVA B 1 12.880 -5.886 3.954 1.00 0.00 N HETATM 280 O FVA B 1 14.943 -4.412 1.438 1.00 0.00 O HETATM 281 CA FVA B 1 13.901 -4.876 3.544 1.00 0.00 C HETATM 282 CB FVA B 1 15.280 -5.299 4.059 1.00 0.00 C HETATM 283 CG1 FVA B 1 16.262 -4.138 3.895 1.00 0.00 C HETATM 284 CG2 FVA B 1 15.179 -5.675 5.538 1.00 0.00 C HETATM 291 O1 FVA B 1 12.761 -7.383 2.361 1.00 0.00 O HETATM 293 CN FVA B 1 13.185 -7.053 3.452 1.00 0.00 C HETATM 0 HG23 FVA B 1 14.826 -4.816 6.109 1.00 0.00 H new HETATM 0 HG22 FVA B 1 14.478 -6.501 5.656 1.00 0.00 H new HETATM 0 HG21 FVA B 1 16.160 -5.976 5.905 1.00 0.00 H new HETATM 0 HG13 FVA B 1 16.334 -3.869 2.841 1.00 0.00 H new HETATM 0 HG12 FVA B 1 15.909 -3.279 4.466 1.00 0.00 H new HETATM 0 HG11 FVA B 1 17.244 -4.438 4.261 1.00 0.00 H new HETATM 0 HN FVA B 1 13.823 -7.735 4.014 1.00 0.00 H new HETATM 0 HB FVA B 1 15.633 -6.158 3.489 1.00 0.00 H new HETATM 0 HA FVA B 1 13.637 -3.907 3.968 1.00 0.00 H new HETATM 0 H FVA B 1 12.066 -5.694 4.538 1.00 0.00 H new ATOM 297 N GLY B 2 12.850 -5.075 1.364 1.00 0.00 N ATOM 298 CA GLY B 2 12.826 -4.987 -0.123 1.00 0.00 C ATOM 299 C GLY B 2 13.127 -3.548 -0.545 1.00 0.00 C ATOM 300 O GLY B 2 14.180 -3.017 -0.257 1.00 0.00 O ATOM 0 H GLY B 2 11.978 -5.381 1.795 1.00 0.00 H new ATOM 0 HA2 GLY B 2 13.563 -5.666 -0.552 1.00 0.00 H new ATOM 0 HA3 GLY B 2 11.851 -5.294 -0.502 1.00 0.00 H new ATOM 304 N ALA B 3 12.215 -2.909 -1.222 1.00 0.00 N ATOM 305 CA ALA B 3 12.467 -1.507 -1.647 1.00 0.00 C ATOM 306 C ALA B 3 11.152 -0.724 -1.681 1.00 0.00 C ATOM 307 O ALA B 3 10.080 -1.287 -1.801 1.00 0.00 O ATOM 308 CB ALA B 3 13.099 -1.501 -3.041 1.00 0.00 C ATOM 0 H ALA B 3 11.312 -3.295 -1.497 1.00 0.00 H new ATOM 0 HA ALA B 3 13.145 -1.036 -0.935 1.00 0.00 H new ATOM 0 HB1 ALA B 3 13.284 -0.473 -3.352 1.00 0.00 H new ATOM 0 HB2 ALA B 3 14.042 -2.047 -3.015 1.00 0.00 H new ATOM 0 HB3 ALA B 3 12.422 -1.979 -3.749 1.00 0.00 H new HETATM 314 N DLE B 4 11.233 0.576 -1.593 1.00 0.00 N HETATM 315 CA DLE B 4 9.999 1.406 -1.637 1.00 0.00 C HETATM 316 CB DLE B 4 10.192 2.528 -2.657 1.00 0.00 C HETATM 317 CG DLE B 4 10.278 1.989 -4.099 1.00 0.00 C HETATM 318 CD1 DLE B 4 10.486 0.468 -4.131 1.00 0.00 C HETATM 319 CD2 DLE B 4 8.986 2.335 -4.833 1.00 0.00 C HETATM 320 C DLE B 4 9.728 2.032 -0.266 1.00 0.00 C HETATM 321 O DLE B 4 10.489 2.843 0.222 1.00 0.00 O HETATM 0 HD23 DLE B 4 8.141 1.877 -4.318 1.00 0.00 H new HETATM 0 HD22 DLE B 4 8.857 3.417 -4.851 1.00 0.00 H new HETATM 0 HD21 DLE B 4 9.036 1.958 -5.855 1.00 0.00 H new HETATM 0 HD13 DLE B 4 11.414 0.217 -3.617 1.00 0.00 H new HETATM 0 HD12 DLE B 4 9.651 -0.024 -3.633 1.00 0.00 H new HETATM 0 HD11 DLE B 4 10.541 0.130 -5.166 1.00 0.00 H new HETATM 0 HG DLE B 4 11.137 2.453 -4.584 1.00 0.00 H new HETATM 0 HB3 DLE B 4 9.364 3.233 -2.582 1.00 0.00 H new HETATM 0 HB2 DLE B 4 11.102 3.080 -2.421 1.00 0.00 H new HETATM 0 HA DLE B 4 9.156 0.773 -1.916 1.00 0.00 H new HETATM 0 H DLE B 4 12.025 0.808 -2.192 1.00 0.00 H new ATOM 333 N ALA B 5 8.637 1.671 0.345 1.00 0.00 N ATOM 334 CA ALA B 5 8.290 2.244 1.677 1.00 0.00 C ATOM 335 C ALA B 5 6.981 1.616 2.158 1.00 0.00 C ATOM 336 O ALA B 5 5.975 2.280 2.310 1.00 0.00 O ATOM 337 CB ALA B 5 8.107 3.757 1.551 1.00 0.00 C ATOM 0 H ALA B 5 7.964 0.998 -0.022 1.00 0.00 H new ATOM 0 HA ALA B 5 9.089 2.035 2.388 1.00 0.00 H new ATOM 0 HB1 ALA B 5 7.853 4.175 2.525 1.00 0.00 H new ATOM 0 HB2 ALA B 5 9.033 4.207 1.193 1.00 0.00 H new ATOM 0 HB3 ALA B 5 7.304 3.969 0.845 1.00 0.00 H new HETATM 343 N DVA B 6 6.986 0.338 2.388 1.00 0.00 N HETATM 344 CA DVA B 6 5.746 -0.346 2.843 1.00 0.00 C HETATM 345 CB DVA B 6 5.961 -0.889 4.248 1.00 0.00 C HETATM 346 CG1 DVA B 6 6.836 0.079 5.044 1.00 0.00 C HETATM 347 CG2 DVA B 6 4.609 -1.054 4.953 1.00 0.00 C HETATM 348 C DVA B 6 5.460 -1.506 1.884 1.00 0.00 C HETATM 349 O DVA B 6 6.332 -2.300 1.603 1.00 0.00 O HETATM 0 HG23 DVA B 6 4.109 -0.087 5.013 1.00 0.00 H new HETATM 0 HG22 DVA B 6 3.987 -1.749 4.389 1.00 0.00 H new HETATM 0 HG21 DVA B 6 4.768 -1.443 5.959 1.00 0.00 H new HETATM 0 HG13 DVA B 6 7.800 0.190 4.548 1.00 0.00 H new HETATM 0 HG12 DVA B 6 6.344 1.050 5.103 1.00 0.00 H new HETATM 0 HG11 DVA B 6 6.989 -0.312 6.050 1.00 0.00 H new HETATM 0 HB DVA B 6 6.456 -1.858 4.185 1.00 0.00 H new HETATM 0 HA DVA B 6 4.907 0.350 2.852 1.00 0.00 H new ATOM 359 N VAL B 7 4.265 -1.624 1.365 1.00 0.00 N ATOM 360 CA VAL B 7 3.996 -2.736 0.419 1.00 0.00 C ATOM 361 C VAL B 7 2.784 -2.417 -0.464 1.00 0.00 C ATOM 362 O VAL B 7 1.784 -3.107 -0.447 1.00 0.00 O ATOM 363 CB VAL B 7 3.742 -4.043 1.179 1.00 0.00 C ATOM 364 CG1 VAL B 7 4.313 -5.215 0.378 1.00 0.00 C ATOM 365 CG2 VAL B 7 4.418 -3.992 2.553 1.00 0.00 C ATOM 0 H VAL B 7 3.477 -1.005 1.555 1.00 0.00 H new ATOM 0 HA VAL B 7 4.876 -2.855 -0.213 1.00 0.00 H new ATOM 0 HB VAL B 7 2.668 -4.174 1.313 1.00 0.00 H new ATOM 0 HG11 VAL B 7 4.134 -6.146 0.917 1.00 0.00 H new ATOM 0 HG12 VAL B 7 3.827 -5.260 -0.597 1.00 0.00 H new ATOM 0 HG13 VAL B 7 5.385 -5.075 0.243 1.00 0.00 H new ATOM 0 HG21 VAL B 7 4.232 -4.925 3.085 1.00 0.00 H new ATOM 0 HG22 VAL B 7 5.492 -3.855 2.425 1.00 0.00 H new ATOM 0 HG23 VAL B 7 4.012 -3.159 3.128 1.00 0.00 H new HETATM 375 N DVA B 8 2.905 -1.411 -1.277 1.00 0.00 N HETATM 376 CA DVA B 8 1.808 -1.054 -2.233 1.00 0.00 C HETATM 377 CB DVA B 8 2.294 -1.446 -3.618 1.00 0.00 C HETATM 378 CG1 DVA B 8 2.454 -2.961 -3.687 1.00 0.00 C HETATM 379 CG2 DVA B 8 1.298 -0.972 -4.674 1.00 0.00 C HETATM 380 C DVA B 8 1.501 0.455 -2.246 1.00 0.00 C HETATM 381 O DVA B 8 2.234 1.239 -2.817 1.00 0.00 O HETATM 0 HG23 DVA B 8 0.327 -1.432 -4.491 1.00 0.00 H new HETATM 0 HG22 DVA B 8 1.201 0.112 -4.622 1.00 0.00 H new HETATM 0 HG21 DVA B 8 1.654 -1.257 -5.664 1.00 0.00 H new HETATM 0 HG13 DVA B 8 3.180 -3.285 -2.941 1.00 0.00 H new HETATM 0 HG12 DVA B 8 1.494 -3.438 -3.489 1.00 0.00 H new HETATM 0 HG11 DVA B 8 2.803 -3.245 -4.680 1.00 0.00 H new HETATM 0 HB DVA B 8 3.257 -0.974 -3.812 1.00 0.00 H new HETATM 0 HA DVA B 8 0.897 -1.571 -1.932 1.00 0.00 H new ATOM 391 N TRP B 9 0.405 0.872 -1.668 1.00 0.00 N ATOM 392 CA TRP B 9 0.061 2.320 -1.694 1.00 0.00 C ATOM 393 C TRP B 9 -1.078 2.580 -0.712 1.00 0.00 C ATOM 394 O TRP B 9 -2.220 2.295 -0.992 1.00 0.00 O ATOM 395 CB TRP B 9 -0.403 2.712 -3.104 1.00 0.00 C ATOM 396 CG TRP B 9 -0.434 4.199 -3.231 1.00 0.00 C ATOM 397 CD1 TRP B 9 -1.541 4.924 -3.495 1.00 0.00 C ATOM 398 CD2 TRP B 9 0.661 5.152 -3.111 1.00 0.00 C ATOM 399 NE1 TRP B 9 -1.201 6.263 -3.541 1.00 0.00 N ATOM 400 CE2 TRP B 9 0.147 6.455 -3.311 1.00 0.00 C ATOM 401 CE3 TRP B 9 2.036 5.015 -2.850 1.00 0.00 C ATOM 402 CZ2 TRP B 9 0.966 7.582 -3.253 1.00 0.00 C ATOM 403 CZ3 TRP B 9 2.865 6.148 -2.792 1.00 0.00 C ATOM 404 CH2 TRP B 9 2.330 7.429 -2.993 1.00 0.00 C ATOM 0 H TRP B 9 -0.263 0.274 -1.182 1.00 0.00 H new ATOM 0 HA TRP B 9 0.937 2.906 -1.418 1.00 0.00 H new ATOM 0 HB2 TRP B 9 0.270 2.288 -3.849 1.00 0.00 H new ATOM 0 HB3 TRP B 9 -1.393 2.301 -3.298 1.00 0.00 H new ATOM 0 HD1 TRP B 9 -2.532 4.523 -3.646 1.00 0.00 H new ATOM 0 HE1 TRP B 9 -1.864 7.016 -3.722 1.00 0.00 H new ATOM 0 HE3 TRP B 9 2.457 4.033 -2.693 1.00 0.00 H new ATOM 0 HZ2 TRP B 9 0.549 8.566 -3.408 1.00 0.00 H new ATOM 0 HZ3 TRP B 9 3.920 6.032 -2.592 1.00 0.00 H new ATOM 0 HH2 TRP B 9 2.972 8.296 -2.947 1.00 0.00 H new HETATM 415 N DLE B 10 -0.785 3.105 0.439 1.00 0.00 N HETATM 416 CA DLE B 10 -1.876 3.365 1.419 1.00 0.00 C HETATM 417 CB DLE B 10 -1.568 4.602 2.288 1.00 0.00 C HETATM 418 CG DLE B 10 -0.129 4.575 2.824 1.00 0.00 C HETATM 419 CD1 DLE B 10 0.224 5.953 3.384 1.00 0.00 C HETATM 420 CD2 DLE B 10 -0.014 3.541 3.942 1.00 0.00 C HETATM 421 C DLE B 10 -2.068 2.128 2.295 1.00 0.00 C HETATM 422 O DLE B 10 -1.124 1.557 2.802 1.00 0.00 O HETATM 0 HD23 DLE B 10 -0.695 3.803 4.751 1.00 0.00 H new HETATM 0 HD22 DLE B 10 -0.273 2.556 3.554 1.00 0.00 H new HETATM 0 HD21 DLE B 10 1.009 3.525 4.319 1.00 0.00 H new HETATM 0 HD13 DLE B 10 0.142 6.699 2.593 1.00 0.00 H new HETATM 0 HD12 DLE B 10 -0.463 6.204 4.192 1.00 0.00 H new HETATM 0 HD11 DLE B 10 1.245 5.940 3.766 1.00 0.00 H new HETATM 0 HG DLE B 10 0.552 4.314 2.014 1.00 0.00 H new HETATM 0 HB3 DLE B 10 -1.720 5.507 1.700 1.00 0.00 H new HETATM 0 HB2 DLE B 10 -2.267 4.643 3.123 1.00 0.00 H new HETATM 0 HA DLE B 10 -2.796 3.573 0.873 1.00 0.00 H new HETATM 0 H DLE B 10 0.031 3.716 0.410 1.00 0.00 H new ATOM 434 N TRP B 11 -3.287 1.690 2.453 1.00 0.00 N ATOM 435 CA TRP B 11 -3.535 0.477 3.274 1.00 0.00 C ATOM 436 C TRP B 11 -4.968 -0.001 3.050 1.00 0.00 C ATOM 437 O TRP B 11 -5.912 0.529 3.602 1.00 0.00 O ATOM 438 CB TRP B 11 -3.324 0.793 4.752 1.00 0.00 C ATOM 439 CG TRP B 11 -3.281 -0.490 5.516 1.00 0.00 C ATOM 440 CD1 TRP B 11 -4.352 -1.250 5.811 1.00 0.00 C ATOM 441 CD2 TRP B 11 -2.129 -1.178 6.070 1.00 0.00 C ATOM 442 NE1 TRP B 11 -3.936 -2.355 6.531 1.00 0.00 N ATOM 443 CE2 TRP B 11 -2.571 -2.355 6.713 1.00 0.00 C ATOM 444 CE3 TRP B 11 -0.761 -0.890 6.080 1.00 0.00 C ATOM 445 CZ2 TRP B 11 -1.681 -3.220 7.347 1.00 0.00 C ATOM 446 CZ3 TRP B 11 0.145 -1.757 6.714 1.00 0.00 C ATOM 447 CH2 TRP B 11 -0.315 -2.921 7.347 1.00 0.00 C ATOM 0 H TRP B 11 -4.119 2.120 2.049 1.00 0.00 H new ATOM 0 HA TRP B 11 -2.837 -0.306 2.977 1.00 0.00 H new ATOM 0 HB2 TRP B 11 -2.395 1.347 4.891 1.00 0.00 H new ATOM 0 HB3 TRP B 11 -4.131 1.426 5.122 1.00 0.00 H new ATOM 0 HD1 TRP B 11 -5.372 -1.032 5.531 1.00 0.00 H new ATOM 0 HE1 TRP B 11 -4.562 -3.079 6.883 1.00 0.00 H new ATOM 0 HE3 TRP B 11 -0.398 0.005 5.597 1.00 0.00 H new ATOM 0 HZ2 TRP B 11 -2.043 -4.113 7.834 1.00 0.00 H new ATOM 0 HZ3 TRP B 11 1.200 -1.526 6.714 1.00 0.00 H new ATOM 0 HH2 TRP B 11 0.384 -3.585 7.833 1.00 0.00 H new HETATM 458 N DLE B 12 -5.127 -1.002 2.238 1.00 0.00 N HETATM 459 CA DLE B 12 -6.491 -1.538 1.955 1.00 0.00 C HETATM 460 CB DLE B 12 -6.591 -3.001 2.416 1.00 0.00 C HETATM 461 CG DLE B 12 -5.748 -3.234 3.675 1.00 0.00 C HETATM 462 CD1 DLE B 12 -6.595 -2.962 4.920 1.00 0.00 C HETATM 463 CD2 DLE B 12 -5.274 -4.690 3.698 1.00 0.00 C HETATM 464 C DLE B 12 -6.752 -1.476 0.446 1.00 0.00 C HETATM 465 O DLE B 12 -6.023 -0.846 -0.294 1.00 0.00 O HETATM 0 HD23 DLE B 12 -6.138 -5.354 3.708 1.00 0.00 H new HETATM 0 HD22 DLE B 12 -4.672 -4.891 2.812 1.00 0.00 H new HETATM 0 HD21 DLE B 12 -4.674 -4.863 4.591 1.00 0.00 H new HETATM 0 HD13 DLE B 12 -6.943 -1.929 4.905 1.00 0.00 H new HETATM 0 HD12 DLE B 12 -7.453 -3.634 4.930 1.00 0.00 H new HETATM 0 HD11 DLE B 12 -5.993 -3.129 5.813 1.00 0.00 H new HETATM 0 HG DLE B 12 -4.889 -2.562 3.667 1.00 0.00 H new HETATM 0 HB3 DLE B 12 -7.632 -3.253 2.618 1.00 0.00 H new HETATM 0 HB2 DLE B 12 -6.252 -3.662 1.618 1.00 0.00 H new HETATM 0 HA DLE B 12 -7.227 -0.939 2.492 1.00 0.00 H new ATOM 477 N TRP B 13 -7.780 -2.136 -0.015 1.00 0.00 N ATOM 478 CA TRP B 13 -8.082 -2.129 -1.478 1.00 0.00 C ATOM 479 C TRP B 13 -9.227 -1.158 -1.779 1.00 0.00 C ATOM 480 O TRP B 13 -10.251 -1.164 -1.124 1.00 0.00 O ATOM 481 CB TRP B 13 -8.488 -3.539 -1.913 1.00 0.00 C ATOM 482 CG TRP B 13 -8.733 -3.554 -3.389 1.00 0.00 C ATOM 483 CD1 TRP B 13 -9.923 -3.302 -3.980 1.00 0.00 C ATOM 484 CD2 TRP B 13 -7.791 -3.834 -4.464 1.00 0.00 C ATOM 485 NE1 TRP B 13 -9.771 -3.407 -5.352 1.00 0.00 N ATOM 486 CE2 TRP B 13 -8.475 -3.733 -5.699 1.00 0.00 C ATOM 487 CE3 TRP B 13 -6.424 -4.161 -4.488 1.00 0.00 C ATOM 488 CZ2 TRP B 13 -7.825 -3.950 -6.914 1.00 0.00 C ATOM 489 CZ3 TRP B 13 -5.766 -4.380 -5.709 1.00 0.00 C ATOM 490 CH2 TRP B 13 -6.466 -4.274 -6.920 1.00 0.00 C ATOM 0 H TRP B 13 -8.425 -2.681 0.558 1.00 0.00 H new ATOM 0 HA TRP B 13 -7.194 -1.809 -2.024 1.00 0.00 H new ATOM 0 HB2 TRP B 13 -7.703 -4.250 -1.657 1.00 0.00 H new ATOM 0 HB3 TRP B 13 -9.387 -3.851 -1.381 1.00 0.00 H new ATOM 0 HD1 TRP B 13 -10.841 -3.059 -3.466 1.00 0.00 H new ATOM 0 HE1 TRP B 13 -10.524 -3.261 -6.024 1.00 0.00 H new ATOM 0 HE3 TRP B 13 -5.876 -4.244 -3.561 1.00 0.00 H new ATOM 0 HZ2 TRP B 13 -8.369 -3.868 -7.844 1.00 0.00 H new ATOM 0 HZ3 TRP B 13 -4.716 -4.631 -5.716 1.00 0.00 H new ATOM 0 HH2 TRP B 13 -5.955 -4.443 -7.856 1.00 0.00 H new HETATM 501 N DLE B 14 -9.065 -0.330 -2.776 1.00 0.00 N HETATM 502 CA DLE B 14 -10.143 0.637 -3.135 1.00 0.00 C HETATM 503 CB DLE B 14 -9.692 1.478 -4.330 1.00 0.00 C HETATM 504 CG DLE B 14 -9.454 0.567 -5.535 1.00 0.00 C HETATM 505 CD1 DLE B 14 -10.794 0.026 -6.036 1.00 0.00 C HETATM 506 CD2 DLE B 14 -8.776 1.365 -6.651 1.00 0.00 C HETATM 507 C DLE B 14 -10.437 1.555 -1.949 1.00 0.00 C HETATM 508 O DLE B 14 -9.766 1.514 -0.936 1.00 0.00 O HETATM 0 HD23 DLE B 14 -9.417 2.196 -6.945 1.00 0.00 H new HETATM 0 HD22 DLE B 14 -7.822 1.752 -6.294 1.00 0.00 H new HETATM 0 HD21 DLE B 14 -8.606 0.716 -7.510 1.00 0.00 H new HETATM 0 HD13 DLE B 14 -11.277 -0.542 -5.241 1.00 0.00 H new HETATM 0 HD12 DLE B 14 -11.435 0.857 -6.330 1.00 0.00 H new HETATM 0 HD11 DLE B 14 -10.626 -0.624 -6.895 1.00 0.00 H new HETATM 0 HG DLE B 14 -8.813 -0.264 -5.242 1.00 0.00 H new HETATM 0 HB3 DLE B 14 -10.449 2.225 -4.569 1.00 0.00 H new HETATM 0 HB2 DLE B 14 -8.778 2.019 -4.083 1.00 0.00 H new HETATM 0 HA DLE B 14 -11.048 0.086 -3.393 1.00 0.00 H new HETATM 0 H DLE B 14 -8.196 -0.347 -3.310 1.00 0.00 H new ATOM 520 N TRP B 15 -11.438 2.384 -2.068 1.00 0.00 N ATOM 521 CA TRP B 15 -11.783 3.306 -0.949 1.00 0.00 C ATOM 522 C TRP B 15 -13.228 3.793 -1.112 1.00 0.00 C ATOM 523 O TRP B 15 -13.660 4.135 -2.194 1.00 0.00 O ATOM 524 CB TRP B 15 -10.820 4.504 -0.957 1.00 0.00 C ATOM 525 CG TRP B 15 -11.231 5.492 -2.004 1.00 0.00 C ATOM 526 CD1 TRP B 15 -11.987 6.592 -1.779 1.00 0.00 C ATOM 527 CD2 TRP B 15 -10.925 5.493 -3.429 1.00 0.00 C ATOM 528 NE1 TRP B 15 -12.165 7.265 -2.973 1.00 0.00 N ATOM 529 CE2 TRP B 15 -11.530 6.628 -4.019 1.00 0.00 C ATOM 530 CE3 TRP B 15 -10.189 4.628 -4.258 1.00 0.00 C ATOM 531 CZ2 TRP B 15 -11.410 6.894 -5.384 1.00 0.00 C ATOM 532 CZ3 TRP B 15 -10.066 4.893 -5.631 1.00 0.00 C ATOM 533 CH2 TRP B 15 -10.675 6.025 -6.193 1.00 0.00 C ATOM 0 H TRP B 15 -12.033 2.463 -2.893 1.00 0.00 H new ATOM 0 HA TRP B 15 -11.690 2.779 0.001 1.00 0.00 H new ATOM 0 HB2 TRP B 15 -10.815 4.982 0.022 1.00 0.00 H new ATOM 0 HB3 TRP B 15 -9.803 4.161 -1.149 1.00 0.00 H new ATOM 0 HD1 TRP B 15 -12.386 6.895 -0.822 1.00 0.00 H new ATOM 0 HE1 TRP B 15 -12.701 8.128 -3.069 1.00 0.00 H new ATOM 0 HE3 TRP B 15 -9.715 3.754 -3.836 1.00 0.00 H new ATOM 0 HZ2 TRP B 15 -11.882 7.766 -5.812 1.00 0.00 H new ATOM 0 HZ3 TRP B 15 -9.499 4.221 -6.259 1.00 0.00 H new ATOM 0 HH2 TRP B 15 -10.575 6.224 -7.250 1.00 0.00 H new HETATM 544 CA ETA B 16 -15.389 4.292 -0.138 1.00 0.00 C HETATM 545 N ETA B 16 -13.976 3.827 -0.043 1.00 0.00 N HETATM 546 CB ETA B 16 -16.120 3.493 -1.217 1.00 0.00 C HETATM 547 O ETA B 16 -17.044 2.606 -0.601 1.00 0.00 O HETATM 0 HO ETA B 16 -17.515 2.094 -1.291 1.00 0.00 H new HETATM 0 HB2 ETA B 16 -16.643 4.168 -1.894 1.00 0.00 H new HETATM 0 HB1 ETA B 16 -15.404 2.931 -1.817 1.00 0.00 H new HETATM 0 HA2 ETA B 16 -15.889 4.167 0.823 1.00 0.00 H new HETATM 0 HA1 ETA B 16 -15.417 5.355 -0.376 1.00 0.00 H new TER 554 ETA B 16