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 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 -97:sc= 1.39 USER MOD ----------------------------------------------------------------- HETATM 1 C FVA A 1 14.418 2.600 -2.556 1.00 0.00 C HETATM 2 N FVA A 1 13.987 3.957 -4.572 1.00 0.00 N HETATM 3 O FVA A 1 15.364 2.182 -1.920 1.00 0.00 O HETATM 4 CA FVA A 1 14.438 2.620 -4.086 1.00 0.00 C HETATM 5 CB FVA A 1 15.861 2.353 -4.578 1.00 0.00 C HETATM 6 CG1 FVA A 1 15.923 2.552 -6.093 1.00 0.00 C HETATM 7 CG2 FVA A 1 16.827 3.326 -3.898 1.00 0.00 C HETATM 14 O1 FVA A 1 13.066 3.868 -6.555 1.00 0.00 O HETATM 16 CN FVA A 1 12.944 3.820 -5.347 1.00 0.00 C HETATM 0 HG23 FVA A 1 16.544 4.350 -4.143 1.00 0.00 H new HETATM 0 HG22 FVA A 1 16.784 3.186 -2.818 1.00 0.00 H new HETATM 0 HG21 FVA A 1 17.841 3.136 -4.248 1.00 0.00 H new HETATM 0 HG13 FVA A 1 15.235 1.860 -6.579 1.00 0.00 H new HETATM 0 HG12 FVA A 1 15.641 3.576 -6.337 1.00 0.00 H new HETATM 0 HG11 FVA A 1 16.937 2.362 -6.444 1.00 0.00 H new HETATM 0 HN FVA A 1 11.959 3.662 -4.908 1.00 0.00 H new HETATM 0 HB FVA A 1 16.143 1.329 -4.333 1.00 0.00 H new HETATM 0 HA FVA A 1 13.769 1.850 -4.469 1.00 0.00 H new HETATM 0 H FVA A 1 14.428 4.846 -4.334 1.00 0.00 H new ATOM 20 N GLY A 2 13.344 3.046 -1.961 1.00 0.00 N ATOM 21 CA GLY A 2 13.263 3.046 -0.472 1.00 0.00 C ATOM 22 C GLY A 2 13.366 1.609 0.034 1.00 0.00 C ATOM 23 O GLY A 2 14.196 0.843 -0.415 1.00 0.00 O ATOM 0 H GLY A 2 12.521 3.410 -2.441 1.00 0.00 H new ATOM 0 HA2 GLY A 2 14.066 3.651 -0.052 1.00 0.00 H new ATOM 0 HA3 GLY A 2 12.324 3.493 -0.147 1.00 0.00 H new ATOM 27 N ALA A 3 12.534 1.227 0.963 1.00 0.00 N ATOM 28 CA ALA A 3 12.602 -0.168 1.479 1.00 0.00 C ATOM 29 C ALA A 3 11.196 -0.767 1.561 1.00 0.00 C ATOM 30 O ALA A 3 10.209 -0.064 1.669 1.00 0.00 O ATOM 31 CB ALA A 3 13.240 -0.170 2.869 1.00 0.00 C ATOM 0 H ALA A 3 11.815 1.816 1.384 1.00 0.00 H new ATOM 0 HA ALA A 3 13.206 -0.769 0.799 1.00 0.00 H new ATOM 0 HB1 ALA A 3 13.289 -1.192 3.245 1.00 0.00 H new ATOM 0 HB2 ALA A 3 14.247 0.243 2.808 1.00 0.00 H new ATOM 0 HB3 ALA A 3 12.639 0.438 3.546 1.00 0.00 H new HETATM 37 N DLE A 4 11.103 -2.070 1.522 1.00 0.00 N HETATM 38 CA DLE A 4 9.772 -2.730 1.610 1.00 0.00 C HETATM 39 CB DLE A 4 9.846 -3.875 2.618 1.00 0.00 C HETATM 40 CG DLE A 4 10.031 -3.359 4.059 1.00 0.00 C HETATM 41 CD1 DLE A 4 10.412 -1.871 4.087 1.00 0.00 C HETATM 42 CD2 DLE A 4 8.727 -3.562 4.823 1.00 0.00 C HETATM 43 C DLE A 4 9.372 -3.303 0.248 1.00 0.00 C HETATM 44 O DLE A 4 9.995 -4.210 -0.265 1.00 0.00 O HETATM 0 HD23 DLE A 4 7.927 -3.008 4.332 1.00 0.00 H new HETATM 0 HD22 DLE A 4 8.476 -4.623 4.839 1.00 0.00 H new HETATM 0 HD21 DLE A 4 8.844 -3.201 5.845 1.00 0.00 H new HETATM 0 HD13 DLE A 4 11.348 -1.725 3.548 1.00 0.00 H new HETATM 0 HD12 DLE A 4 9.625 -1.285 3.612 1.00 0.00 H new HETATM 0 HD11 DLE A 4 10.533 -1.546 5.120 1.00 0.00 H new HETATM 0 HG DLE A 4 10.843 -3.918 4.523 1.00 0.00 H new HETATM 0 HB3 DLE A 4 8.935 -4.470 2.559 1.00 0.00 H new HETATM 0 HB2 DLE A 4 10.674 -4.534 2.359 1.00 0.00 H new HETATM 0 HA DLE A 4 9.033 -1.992 1.923 1.00 0.00 H new HETATM 0 H DLE A 4 11.879 -2.409 2.091 1.00 0.00 H new ATOM 56 N ALA A 5 8.327 -2.786 -0.327 1.00 0.00 N ATOM 57 CA ALA A 5 7.859 -3.296 -1.648 1.00 0.00 C ATOM 58 C ALA A 5 6.634 -2.492 -2.081 1.00 0.00 C ATOM 59 O ALA A 5 5.550 -3.018 -2.232 1.00 0.00 O ATOM 60 CB ALA A 5 7.478 -4.771 -1.522 1.00 0.00 C ATOM 0 H ALA A 5 7.770 -2.025 0.062 1.00 0.00 H new ATOM 0 HA ALA A 5 8.654 -3.192 -2.386 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.136 -5.142 -2.488 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.347 -5.345 -1.199 1.00 0.00 H new ATOM 0 HB3 ALA A 5 6.679 -4.879 -0.788 1.00 0.00 H new HETATM 66 N DVA A 6 6.798 -1.216 -2.267 1.00 0.00 N HETATM 67 CA DVA A 6 5.645 -0.365 -2.674 1.00 0.00 C HETATM 68 CB DVA A 6 5.894 0.186 -4.068 1.00 0.00 C HETATM 69 CG1 DVA A 6 6.559 -0.885 -4.935 1.00 0.00 C HETATM 70 CG2 DVA A 6 4.563 0.603 -4.700 1.00 0.00 C HETATM 71 C DVA A 6 5.530 0.796 -1.679 1.00 0.00 C HETATM 72 O DVA A 6 6.501 1.472 -1.411 1.00 0.00 O HETATM 0 HG23 DVA A 6 3.904 -0.263 -4.765 1.00 0.00 H new HETATM 0 HG22 DVA A 6 4.093 1.371 -4.086 1.00 0.00 H new HETATM 0 HG21 DVA A 6 4.743 0.998 -5.700 1.00 0.00 H new HETATM 0 HG13 DVA A 6 7.509 -1.177 -4.487 1.00 0.00 H new HETATM 0 HG12 DVA A 6 5.906 -1.756 -5.002 1.00 0.00 H new HETATM 0 HG11 DVA A 6 6.736 -0.486 -5.934 1.00 0.00 H new HETATM 0 HB DVA A 6 6.551 1.053 -4.000 1.00 0.00 H new HETATM 0 HA DVA A 6 4.725 -0.950 -2.679 1.00 0.00 H new ATOM 82 N VAL A 7 4.374 1.044 -1.118 1.00 0.00 N ATOM 83 CA VAL A 7 4.272 2.158 -0.141 1.00 0.00 C ATOM 84 C VAL A 7 3.054 1.971 0.773 1.00 0.00 C ATOM 85 O VAL A 7 2.148 2.779 0.802 1.00 0.00 O ATOM 86 CB VAL A 7 4.167 3.508 -0.862 1.00 0.00 C ATOM 87 CG1 VAL A 7 4.986 4.552 -0.103 1.00 0.00 C ATOM 88 CG2 VAL A 7 4.705 3.387 -2.293 1.00 0.00 C ATOM 0 H VAL A 7 3.511 0.529 -1.293 1.00 0.00 H new ATOM 0 HA VAL A 7 5.177 2.149 0.466 1.00 0.00 H new ATOM 0 HB VAL A 7 3.120 3.810 -0.899 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.913 5.513 -0.613 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.600 4.650 0.912 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.029 4.239 -0.066 1.00 0.00 H new ATOM 0 HG21 VAL A 7 4.625 4.351 -2.794 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.750 3.079 -2.264 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.123 2.645 -2.839 1.00 0.00 H new HETATM 98 N DVA A 8 3.077 0.941 1.564 1.00 0.00 N HETATM 99 CA DVA A 8 1.981 0.696 2.554 1.00 0.00 C HETATM 100 CB DVA A 8 2.575 0.980 3.924 1.00 0.00 C HETATM 101 CG1 DVA A 8 2.936 2.459 4.025 1.00 0.00 C HETATM 102 CG2 DVA A 8 1.579 0.608 5.018 1.00 0.00 C HETATM 103 C DVA A 8 1.486 -0.763 2.543 1.00 0.00 C HETATM 104 O DVA A 8 2.147 -1.650 3.048 1.00 0.00 O HETATM 0 HG23 DVA A 8 0.668 1.195 4.896 1.00 0.00 H new HETATM 0 HG22 DVA A 8 1.339 -0.453 4.946 1.00 0.00 H new HETATM 0 HG21 DVA A 8 2.016 0.816 5.994 1.00 0.00 H new HETATM 0 HG13 DVA A 8 3.665 2.709 3.254 1.00 0.00 H new HETATM 0 HG12 DVA A 8 2.039 3.063 3.886 1.00 0.00 H new HETATM 0 HG11 DVA A 8 3.362 2.663 5.007 1.00 0.00 H new HETATM 0 HB DVA A 8 3.475 0.379 4.056 1.00 0.00 H new HETATM 0 HA DVA A 8 1.129 1.330 2.307 1.00 0.00 H new ATOM 114 N TRP A 9 0.312 -1.026 2.026 1.00 0.00 N ATOM 115 CA TRP A 9 -0.196 -2.432 2.048 1.00 0.00 C ATOM 116 C TRP A 9 -1.370 -2.601 1.085 1.00 0.00 C ATOM 117 O TRP A 9 -2.486 -2.815 1.505 1.00 0.00 O ATOM 118 CB TRP A 9 -0.685 -2.772 3.459 1.00 0.00 C ATOM 119 CG TRP A 9 -0.908 -4.244 3.575 1.00 0.00 C ATOM 120 CD1 TRP A 9 -2.088 -4.819 3.887 1.00 0.00 C ATOM 121 CD2 TRP A 9 0.043 -5.331 3.393 1.00 0.00 C ATOM 122 NE1 TRP A 9 -1.927 -6.192 3.904 1.00 0.00 N ATOM 123 CE2 TRP A 9 -0.629 -6.557 3.606 1.00 0.00 C ATOM 124 CE3 TRP A 9 1.410 -5.373 3.066 1.00 0.00 C ATOM 125 CZ2 TRP A 9 0.030 -7.782 3.499 1.00 0.00 C ATOM 126 CZ3 TRP A 9 2.078 -6.604 2.957 1.00 0.00 C ATOM 127 CH2 TRP A 9 1.388 -7.806 3.173 1.00 0.00 C ATOM 0 H TRP A 9 -0.308 -0.340 1.596 1.00 0.00 H new ATOM 0 HA TRP A 9 0.617 -3.093 1.748 1.00 0.00 H new ATOM 0 HB2 TRP A 9 0.049 -2.447 4.197 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -1.610 -2.237 3.672 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -3.009 -4.292 4.090 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.675 -6.854 4.111 1.00 0.00 H new ATOM 0 HE3 TRP A 9 1.950 -4.453 2.898 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -0.506 -8.705 3.667 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 3.128 -6.625 2.706 1.00 0.00 H new ATOM 0 HH2 TRP A 9 1.906 -8.750 3.087 1.00 0.00 H new HETATM 138 N DLE A 10 -1.143 -2.524 -0.193 1.00 0.00 N HETATM 139 CA DLE A 10 -2.280 -2.696 -1.142 1.00 0.00 C HETATM 140 CB DLE A 10 -2.134 -4.015 -1.912 1.00 0.00 C HETATM 141 CG DLE A 10 -0.671 -4.252 -2.294 1.00 0.00 C HETATM 142 CD1 DLE A 10 -0.425 -5.753 -2.458 1.00 0.00 C HETATM 143 CD2 DLE A 10 -0.373 -3.543 -3.616 1.00 0.00 C HETATM 144 C DLE A 10 -2.320 -1.521 -2.118 1.00 0.00 C HETATM 145 O DLE A 10 -1.403 -1.295 -2.881 1.00 0.00 O HETATM 0 HD23 DLE A 10 -1.023 -3.940 -4.396 1.00 0.00 H new HETATM 0 HD22 DLE A 10 -0.552 -2.474 -3.504 1.00 0.00 H new HETATM 0 HD21 DLE A 10 0.668 -3.709 -3.891 1.00 0.00 H new HETATM 0 HD13 DLE A 10 -0.643 -6.262 -1.519 1.00 0.00 H new HETATM 0 HD12 DLE A 10 -1.073 -6.144 -3.242 1.00 0.00 H new HETATM 0 HD11 DLE A 10 0.617 -5.923 -2.730 1.00 0.00 H new HETATM 0 HG DLE A 10 -0.021 -3.859 -1.512 1.00 0.00 H new HETATM 0 HB3 DLE A 10 -2.495 -4.842 -1.301 1.00 0.00 H new HETATM 0 HB2 DLE A 10 -2.751 -3.989 -2.810 1.00 0.00 H new HETATM 0 HA DLE A 10 -3.212 -2.724 -0.577 1.00 0.00 H new ATOM 157 N TRP A 11 -3.382 -0.763 -2.088 1.00 0.00 N ATOM 158 CA TRP A 11 -3.500 0.403 -2.990 1.00 0.00 C ATOM 159 C TRP A 11 -4.849 1.073 -2.748 1.00 0.00 C ATOM 160 O TRP A 11 -5.897 0.508 -2.995 1.00 0.00 O ATOM 161 CB TRP A 11 -3.385 -0.032 -4.447 1.00 0.00 C ATOM 162 CG TRP A 11 -3.178 1.180 -5.293 1.00 0.00 C ATOM 163 CD1 TRP A 11 -4.101 2.135 -5.504 1.00 0.00 C ATOM 164 CD2 TRP A 11 -1.993 1.590 -6.027 1.00 0.00 C ATOM 165 NE1 TRP A 11 -3.569 3.102 -6.336 1.00 0.00 N ATOM 166 CE2 TRP A 11 -2.270 2.809 -6.687 1.00 0.00 C ATOM 167 CE3 TRP A 11 -0.725 1.023 -6.185 1.00 0.00 C ATOM 168 CZ2 TRP A 11 -1.316 3.444 -7.479 1.00 0.00 C ATOM 169 CZ3 TRP A 11 0.245 1.657 -6.981 1.00 0.00 C ATOM 170 CH2 TRP A 11 -0.052 2.867 -7.629 1.00 0.00 C ATOM 0 H TRP A 11 -4.178 -0.909 -1.468 1.00 0.00 H new ATOM 0 HA TRP A 11 -2.693 1.106 -2.783 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -2.553 -0.725 -4.570 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.287 -0.559 -4.756 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -5.098 2.145 -5.090 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.075 3.930 -6.651 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.489 0.091 -5.692 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.551 4.375 -7.973 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 1.222 1.212 -7.095 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.695 3.350 -8.242 1.00 0.00 H new HETATM 181 N DLE A 12 -4.820 2.268 -2.250 1.00 0.00 N HETATM 182 CA DLE A 12 -6.085 3.003 -1.960 1.00 0.00 C HETATM 183 CB DLE A 12 -5.999 4.442 -2.489 1.00 0.00 C HETATM 184 CG DLE A 12 -5.205 4.489 -3.798 1.00 0.00 C HETATM 185 CD1 DLE A 12 -6.164 4.365 -4.984 1.00 0.00 C HETATM 186 CD2 DLE A 12 -4.461 5.823 -3.888 1.00 0.00 C HETATM 187 C DLE A 12 -6.294 3.050 -0.444 1.00 0.00 C HETATM 188 O DLE A 12 -5.358 2.942 0.323 1.00 0.00 O HETATM 0 HD23 DLE A 12 -5.179 6.642 -3.867 1.00 0.00 H new HETATM 0 HD22 DLE A 12 -3.779 5.917 -3.043 1.00 0.00 H new HETATM 0 HD21 DLE A 12 -3.894 5.861 -4.818 1.00 0.00 H new HETATM 0 HD13 DLE A 12 -6.701 3.419 -4.920 1.00 0.00 H new HETATM 0 HD12 DLE A 12 -6.877 5.189 -4.963 1.00 0.00 H new HETATM 0 HD11 DLE A 12 -5.598 4.399 -5.915 1.00 0.00 H new HETATM 0 HG DLE A 12 -4.491 3.666 -3.820 1.00 0.00 H new HETATM 0 HB3 DLE A 12 -7.002 4.836 -2.652 1.00 0.00 H new HETATM 0 HB2 DLE A 12 -5.523 5.081 -1.745 1.00 0.00 H new HETATM 0 HA DLE A 12 -6.914 2.490 -2.447 1.00 0.00 H new HETATM 0 H DLE A 12 -4.057 2.738 -2.737 1.00 0.00 H new ATOM 200 N TRP A 13 -7.511 3.220 -0.004 1.00 0.00 N ATOM 201 CA TRP A 13 -7.765 3.286 1.464 1.00 0.00 C ATOM 202 C TRP A 13 -8.961 2.406 1.834 1.00 0.00 C ATOM 203 O TRP A 13 -10.055 2.588 1.339 1.00 0.00 O ATOM 204 CB TRP A 13 -8.065 4.735 1.857 1.00 0.00 C ATOM 205 CG TRP A 13 -7.767 4.928 3.309 1.00 0.00 C ATOM 206 CD1 TRP A 13 -8.687 4.897 4.300 1.00 0.00 C ATOM 207 CD2 TRP A 13 -6.483 5.182 3.948 1.00 0.00 C ATOM 208 NE1 TRP A 13 -8.050 5.113 5.508 1.00 0.00 N ATOM 209 CE2 TRP A 13 -6.691 5.295 5.344 1.00 0.00 C ATOM 210 CE3 TRP A 13 -5.173 5.324 3.459 1.00 0.00 C ATOM 211 CZ2 TRP A 13 -5.635 5.539 6.222 1.00 0.00 C ATOM 212 CZ3 TRP A 13 -4.107 5.570 4.341 1.00 0.00 C ATOM 213 CH2 TRP A 13 -4.339 5.677 5.719 1.00 0.00 C ATOM 0 H TRP A 13 -8.337 3.316 -0.594 1.00 0.00 H new ATOM 0 HA TRP A 13 -6.883 2.929 1.995 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -7.463 5.418 1.257 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -9.110 4.969 1.655 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -9.746 4.731 4.169 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -8.526 5.135 6.410 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -4.984 5.244 2.399 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -5.818 5.621 7.283 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.104 5.677 3.955 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -3.516 5.866 6.392 1.00 0.00 H new HETATM 224 N DLE A 14 -8.762 1.459 2.711 1.00 0.00 N HETATM 225 CA DLE A 14 -9.890 0.575 3.122 1.00 0.00 C HETATM 226 CB DLE A 14 -9.388 -0.451 4.140 1.00 0.00 C HETATM 227 CG DLE A 14 -9.551 0.111 5.554 1.00 0.00 C HETATM 228 CD1 DLE A 14 -11.025 0.427 5.812 1.00 0.00 C HETATM 229 CD2 DLE A 14 -9.066 -0.925 6.571 1.00 0.00 C HETATM 230 C DLE A 14 -10.448 -0.152 1.899 1.00 0.00 C HETATM 231 O DLE A 14 -9.899 -0.082 0.818 1.00 0.00 O HETATM 0 HD23 DLE A 14 -9.655 -1.836 6.471 1.00 0.00 H new HETATM 0 HD22 DLE A 14 -8.015 -1.151 6.388 1.00 0.00 H new HETATM 0 HD21 DLE A 14 -9.181 -0.527 7.579 1.00 0.00 H new HETATM 0 HD13 DLE A 14 -11.372 1.163 5.087 1.00 0.00 H new HETATM 0 HD12 DLE A 14 -11.615 -0.484 5.714 1.00 0.00 H new HETATM 0 HD11 DLE A 14 -11.140 0.827 6.819 1.00 0.00 H new HETATM 0 HG DLE A 14 -8.962 1.023 5.653 1.00 0.00 H new HETATM 0 HB3 DLE A 14 -9.947 -1.381 4.040 1.00 0.00 H new HETATM 0 HB2 DLE A 14 -8.341 -0.686 3.949 1.00 0.00 H new HETATM 0 HA DLE A 14 -10.677 1.180 3.571 1.00 0.00 H new HETATM 0 H DLE A 14 -7.833 1.318 3.108 1.00 0.00 H new ATOM 243 N TRP A 15 -11.542 -0.845 2.061 1.00 0.00 N ATOM 244 CA TRP A 15 -12.145 -1.572 0.909 1.00 0.00 C ATOM 245 C TRP A 15 -13.625 -1.849 1.206 1.00 0.00 C ATOM 246 O TRP A 15 -14.154 -1.428 2.217 1.00 0.00 O ATOM 247 CB TRP A 15 -11.373 -2.886 0.669 1.00 0.00 C ATOM 248 CG TRP A 15 -12.038 -4.038 1.364 1.00 0.00 C ATOM 249 CD1 TRP A 15 -12.887 -4.910 0.776 1.00 0.00 C ATOM 250 CD2 TRP A 15 -11.926 -4.453 2.757 1.00 0.00 C ATOM 251 NE1 TRP A 15 -13.304 -5.834 1.716 1.00 0.00 N ATOM 252 CE2 TRP A 15 -12.739 -5.595 2.953 1.00 0.00 C ATOM 253 CE3 TRP A 15 -11.206 -3.957 3.859 1.00 0.00 C ATOM 254 CZ2 TRP A 15 -12.835 -6.222 4.195 1.00 0.00 C ATOM 255 CZ3 TRP A 15 -11.300 -4.585 5.112 1.00 0.00 C ATOM 256 CH2 TRP A 15 -12.113 -5.715 5.279 1.00 0.00 C ATOM 0 H TRP A 15 -12.045 -0.939 2.943 1.00 0.00 H new ATOM 0 HA TRP A 15 -12.079 -0.966 0.005 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -11.315 -3.087 -0.401 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -10.350 -2.781 1.030 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -13.190 -4.888 -0.260 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -13.950 -6.599 1.520 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -10.577 -3.087 3.741 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -13.462 -7.092 4.318 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -10.743 -4.195 5.951 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -12.181 -6.193 6.245 1.00 0.00 H new HETATM 267 CA ETA A 16 -15.736 -2.855 0.578 1.00 0.00 C HETATM 268 N ETA A 16 -14.295 -2.555 0.338 1.00 0.00 N HETATM 269 CB ETA A 16 -16.600 -1.768 -0.060 1.00 0.00 C HETATM 270 O ETA A 16 -17.971 -2.102 0.105 1.00 0.00 O HETATM 0 HO ETA A 16 -18.528 -1.406 -0.302 1.00 0.00 H new HETATM 0 HB2 ETA A 16 -16.391 -0.803 0.402 1.00 0.00 H new HETATM 0 HB1 ETA A 16 -16.362 -1.673 -1.119 1.00 0.00 H new HETATM 0 HA2 ETA A 16 -15.990 -3.828 0.158 1.00 0.00 H new HETATM 0 HA1 ETA A 16 -15.933 -2.908 1.649 1.00 0.00 H new TER 277 ETA A 16 HETATM 278 C FVA B 1 14.366 -4.334 2.241 1.00 0.00 C HETATM 279 N FVA B 1 13.794 -5.614 4.270 1.00 0.00 N HETATM 280 O FVA B 1 15.306 -3.944 1.577 1.00 0.00 O HETATM 281 CA FVA B 1 14.434 -4.365 3.768 1.00 0.00 C HETATM 282 CB FVA B 1 15.898 -4.327 4.210 1.00 0.00 C HETATM 283 CG1 FVA B 1 16.624 -5.567 3.684 1.00 0.00 C HETATM 284 CG2 FVA B 1 16.565 -3.071 3.647 1.00 0.00 C HETATM 291 O1 FVA B 1 12.680 -6.235 6.047 1.00 0.00 O HETATM 293 CN FVA B 1 13.448 -5.455 5.519 1.00 0.00 C HETATM 0 HG23 FVA B 1 16.514 -3.089 2.558 1.00 0.00 H new HETATM 0 HG22 FVA B 1 16.049 -2.186 4.020 1.00 0.00 H new HETATM 0 HG21 FVA B 1 17.608 -3.042 3.961 1.00 0.00 H new HETATM 0 HG13 FVA B 1 16.148 -6.463 4.082 1.00 0.00 H new HETATM 0 HG12 FVA B 1 16.574 -5.583 2.595 1.00 0.00 H new HETATM 0 HG11 FVA B 1 17.667 -5.539 3.999 1.00 0.00 H new HETATM 0 HN FVA B 1 13.850 -4.619 6.091 1.00 0.00 H new HETATM 0 HB FVA B 1 15.949 -4.312 5.299 1.00 0.00 H new HETATM 0 HA FVA B 1 13.908 -3.501 4.174 1.00 0.00 H new HETATM 0 H FVA B 1 13.649 -6.462 3.722 1.00 0.00 H new ATOM 297 N GLY B 2 13.259 -4.738 1.678 1.00 0.00 N ATOM 298 CA GLY B 2 13.131 -4.725 0.191 1.00 0.00 C ATOM 299 C GLY B 2 13.283 -3.290 -0.315 1.00 0.00 C ATOM 300 O GLY B 2 14.215 -2.593 0.038 1.00 0.00 O ATOM 0 H GLY B 2 12.439 -5.076 2.182 1.00 0.00 H new ATOM 0 HA2 GLY B 2 13.892 -5.364 -0.257 1.00 0.00 H new ATOM 0 HA3 GLY B 2 12.162 -5.127 -0.106 1.00 0.00 H new ATOM 304 N ALA B 3 12.379 -2.833 -1.137 1.00 0.00 N ATOM 305 CA ALA B 3 12.492 -1.440 -1.649 1.00 0.00 C ATOM 306 C ALA B 3 11.124 -0.753 -1.613 1.00 0.00 C ATOM 307 O ALA B 3 10.088 -1.391 -1.553 1.00 0.00 O ATOM 308 CB ALA B 3 13.013 -1.460 -3.087 1.00 0.00 C ATOM 0 H ALA B 3 11.573 -3.360 -1.474 1.00 0.00 H new ATOM 0 HA ALA B 3 13.187 -0.887 -1.016 1.00 0.00 H new ATOM 0 HB1 ALA B 3 13.094 -0.439 -3.459 1.00 0.00 H new ATOM 0 HB2 ALA B 3 13.994 -1.935 -3.112 1.00 0.00 H new ATOM 0 HB3 ALA B 3 12.322 -2.021 -3.716 1.00 0.00 H new HETATM 314 N DLE B 4 11.117 0.551 -1.670 1.00 0.00 N HETATM 315 CA DLE B 4 9.833 1.294 -1.660 1.00 0.00 C HETATM 316 CB DLE B 4 9.896 2.391 -2.709 1.00 0.00 C HETATM 317 CG DLE B 4 10.012 1.746 -4.084 1.00 0.00 C HETATM 318 CD1 DLE B 4 9.780 2.798 -5.170 1.00 0.00 C HETATM 319 CD2 DLE B 4 11.405 1.143 -4.240 1.00 0.00 C HETATM 320 C DLE B 4 9.585 1.928 -0.290 1.00 0.00 C HETATM 321 O DLE B 4 10.320 2.786 0.154 1.00 0.00 O HETATM 0 HD23 DLE B 4 12.155 1.928 -4.140 1.00 0.00 H new HETATM 0 HD22 DLE B 4 11.564 0.390 -3.468 1.00 0.00 H new HETATM 0 HD21 DLE B 4 11.493 0.680 -5.223 1.00 0.00 H new HETATM 0 HD13 DLE B 4 8.784 3.226 -5.055 1.00 0.00 H new HETATM 0 HD12 DLE B 4 10.526 3.587 -5.078 1.00 0.00 H new HETATM 0 HD11 DLE B 4 9.864 2.332 -6.152 1.00 0.00 H new HETATM 0 HG DLE B 4 9.262 0.962 -4.183 1.00 0.00 H new HETATM 0 HB3 DLE B 4 9.003 3.014 -2.658 1.00 0.00 H new HETATM 0 HB2 DLE B 4 10.750 3.042 -2.524 1.00 0.00 H new HETATM 0 HA DLE B 4 9.020 0.600 -1.876 1.00 0.00 H new HETATM 0 H DLE B 4 11.856 0.819 -2.320 1.00 0.00 H new ATOM 333 N ALA B 5 8.540 1.521 0.369 1.00 0.00 N ATOM 334 CA ALA B 5 8.213 2.095 1.704 1.00 0.00 C ATOM 335 C ALA B 5 6.930 1.437 2.211 1.00 0.00 C ATOM 336 O ALA B 5 5.924 2.084 2.427 1.00 0.00 O ATOM 337 CB ALA B 5 8.000 3.605 1.578 1.00 0.00 C ATOM 0 H ALA B 5 7.890 0.808 0.038 1.00 0.00 H new ATOM 0 HA ALA B 5 9.031 1.911 2.401 1.00 0.00 H new ATOM 0 HB1 ALA B 5 7.761 4.022 2.556 1.00 0.00 H new ATOM 0 HB2 ALA B 5 8.909 4.070 1.198 1.00 0.00 H new ATOM 0 HB3 ALA B 5 7.178 3.800 0.890 1.00 0.00 H new HETATM 343 N DVA B 6 6.955 0.148 2.381 1.00 0.00 N HETATM 344 CA DVA B 6 5.741 -0.572 2.849 1.00 0.00 C HETATM 345 CB DVA B 6 5.999 -1.147 4.232 1.00 0.00 C HETATM 346 CG1 DVA B 6 6.855 -0.173 5.043 1.00 0.00 C HETATM 347 CG2 DVA B 6 4.665 -1.379 4.950 1.00 0.00 C HETATM 348 C DVA B 6 5.453 -1.713 1.866 1.00 0.00 C HETATM 349 O DVA B 6 6.325 -2.498 1.562 1.00 0.00 O HETATM 0 HG23 DVA B 6 4.134 -0.432 5.045 1.00 0.00 H new HETATM 0 HG22 DVA B 6 4.059 -2.079 4.375 1.00 0.00 H new HETATM 0 HG21 DVA B 6 4.852 -1.791 5.941 1.00 0.00 H new HETATM 0 HG13 DVA B 6 7.806 -0.014 4.535 1.00 0.00 H new HETATM 0 HG12 DVA B 6 6.332 0.778 5.139 1.00 0.00 H new HETATM 0 HG11 DVA B 6 7.038 -0.588 6.034 1.00 0.00 H new HETATM 0 HB DVA B 6 6.527 -2.096 4.134 1.00 0.00 H new HETATM 0 HA DVA B 6 4.891 0.108 2.898 1.00 0.00 H new ATOM 359 N VAL B 7 4.254 -1.822 1.352 1.00 0.00 N ATOM 360 CA VAL B 7 3.979 -2.915 0.384 1.00 0.00 C ATOM 361 C VAL B 7 2.755 -2.578 -0.475 1.00 0.00 C ATOM 362 O VAL B 7 1.754 -3.264 -0.457 1.00 0.00 O ATOM 363 CB VAL B 7 3.741 -4.242 1.116 1.00 0.00 C ATOM 364 CG1 VAL B 7 4.388 -5.380 0.325 1.00 0.00 C ATOM 365 CG2 VAL B 7 4.357 -4.189 2.518 1.00 0.00 C ATOM 0 H VAL B 7 3.466 -1.208 1.560 1.00 0.00 H new ATOM 0 HA VAL B 7 4.852 -3.018 -0.261 1.00 0.00 H new ATOM 0 HB VAL B 7 2.668 -4.412 1.203 1.00 0.00 H new ATOM 0 HG11 VAL B 7 4.220 -6.324 0.843 1.00 0.00 H new ATOM 0 HG12 VAL B 7 3.946 -5.429 -0.670 1.00 0.00 H new ATOM 0 HG13 VAL B 7 5.459 -5.199 0.238 1.00 0.00 H new ATOM 0 HG21 VAL B 7 4.182 -5.136 3.028 1.00 0.00 H new ATOM 0 HG22 VAL B 7 5.430 -4.013 2.438 1.00 0.00 H new ATOM 0 HG23 VAL B 7 3.898 -3.380 3.087 1.00 0.00 H new HETATM 375 N DVA B 8 2.870 -1.557 -1.270 1.00 0.00 N HETATM 376 CA DVA B 8 1.768 -1.174 -2.207 1.00 0.00 C HETATM 377 CB DVA B 8 2.259 -1.508 -3.605 1.00 0.00 C HETATM 378 CG1 DVA B 8 2.409 -3.021 -3.739 1.00 0.00 C HETATM 379 CG2 DVA B 8 1.273 -0.984 -4.647 1.00 0.00 C HETATM 380 C DVA B 8 1.450 0.335 -2.158 1.00 0.00 C HETATM 381 O DVA B 8 2.172 1.144 -2.707 1.00 0.00 O HETATM 0 HG23 DVA B 8 0.298 -1.446 -4.491 1.00 0.00 H new HETATM 0 HG22 DVA B 8 1.181 0.098 -4.549 1.00 0.00 H new HETATM 0 HG21 DVA B 8 1.635 -1.229 -5.646 1.00 0.00 H new HETATM 0 HG13 DVA B 8 3.128 -3.382 -3.004 1.00 0.00 H new HETATM 0 HG12 DVA B 8 1.444 -3.499 -3.567 1.00 0.00 H new HETATM 0 HG11 DVA B 8 2.761 -3.264 -4.741 1.00 0.00 H new HETATM 0 HB DVA B 8 3.226 -1.033 -3.772 1.00 0.00 H new HETATM 0 HA DVA B 8 0.860 -1.708 -1.928 1.00 0.00 H new ATOM 391 N TRP B 9 0.360 0.724 -1.547 1.00 0.00 N ATOM 392 CA TRP B 9 0.011 2.172 -1.509 1.00 0.00 C ATOM 393 C TRP B 9 -1.172 2.383 -0.565 1.00 0.00 C ATOM 394 O TRP B 9 -2.300 2.113 -0.909 1.00 0.00 O ATOM 395 CB TRP B 9 -0.395 2.644 -2.912 1.00 0.00 C ATOM 396 CG TRP B 9 -0.453 4.135 -2.945 1.00 0.00 C ATOM 397 CD1 TRP B 9 -1.585 4.849 -3.097 1.00 0.00 C ATOM 398 CD2 TRP B 9 0.631 5.101 -2.834 1.00 0.00 C ATOM 399 NE1 TRP B 9 -1.272 6.196 -3.081 1.00 0.00 N ATOM 400 CE2 TRP B 9 0.083 6.403 -2.922 1.00 0.00 C ATOM 401 CE3 TRP B 9 2.021 4.977 -2.667 1.00 0.00 C ATOM 402 CZ2 TRP B 9 0.886 7.541 -2.844 1.00 0.00 C ATOM 403 CZ3 TRP B 9 2.833 6.120 -2.589 1.00 0.00 C ATOM 404 CH2 TRP B 9 2.266 7.400 -2.678 1.00 0.00 C ATOM 0 H TRP B 9 -0.299 0.104 -1.076 1.00 0.00 H new ATOM 0 HA TRP B 9 0.876 2.738 -1.163 1.00 0.00 H new ATOM 0 HB2 TRP B 9 0.322 2.282 -3.649 1.00 0.00 H new ATOM 0 HB3 TRP B 9 -1.366 2.227 -3.180 1.00 0.00 H new ATOM 0 HD1 TRP B 9 -2.576 4.436 -3.213 1.00 0.00 H new ATOM 0 HE1 TRP B 9 -1.958 6.945 -3.175 1.00 0.00 H new ATOM 0 HE3 TRP B 9 2.468 3.996 -2.598 1.00 0.00 H new ATOM 0 HZ2 TRP B 9 0.444 8.524 -2.911 1.00 0.00 H new ATOM 0 HZ3 TRP B 9 3.900 6.013 -2.460 1.00 0.00 H new ATOM 0 HH2 TRP B 9 2.896 8.275 -2.618 1.00 0.00 H new HETATM 415 N DLE B 10 -0.930 2.850 0.625 1.00 0.00 N HETATM 416 CA DLE B 10 -2.067 3.063 1.570 1.00 0.00 C HETATM 417 CB DLE B 10 -1.839 4.307 2.450 1.00 0.00 C HETATM 418 CG DLE B 10 -0.364 4.724 2.450 1.00 0.00 C HETATM 419 CD1 DLE B 10 -0.229 6.105 3.094 1.00 0.00 C HETATM 420 CD2 DLE B 10 0.461 3.717 3.253 1.00 0.00 C HETATM 421 C DLE B 10 -2.248 1.823 2.442 1.00 0.00 C HETATM 422 O DLE B 10 -1.357 1.408 3.155 1.00 0.00 O HETATM 0 HD23 DLE B 10 0.097 3.685 4.280 1.00 0.00 H new HETATM 0 HD22 DLE B 10 0.367 2.729 2.803 1.00 0.00 H new HETATM 0 HD21 DLE B 10 1.508 4.019 3.249 1.00 0.00 H new HETATM 0 HD13 DLE B 10 -0.813 6.830 2.527 1.00 0.00 H new HETATM 0 HD12 DLE B 10 -0.597 6.066 4.119 1.00 0.00 H new HETATM 0 HD11 DLE B 10 0.819 6.405 3.096 1.00 0.00 H new HETATM 0 HG DLE B 10 -0.001 4.754 1.423 1.00 0.00 H new HETATM 0 HB3 DLE B 10 -2.452 5.131 2.085 1.00 0.00 H new HETATM 0 HB2 DLE B 10 -2.160 4.098 3.470 1.00 0.00 H new HETATM 0 HA DLE B 10 -2.972 3.232 0.987 1.00 0.00 H new HETATM 0 H DLE B 10 -0.139 3.494 0.626 1.00 0.00 H new ATOM 434 N TRP B 11 -3.403 1.216 2.376 1.00 0.00 N ATOM 435 CA TRP B 11 -3.653 -0.007 3.184 1.00 0.00 C ATOM 436 C TRP B 11 -5.073 -0.508 2.922 1.00 0.00 C ATOM 437 O TRP B 11 -6.040 0.040 3.411 1.00 0.00 O ATOM 438 CB TRP B 11 -3.487 0.303 4.668 1.00 0.00 C ATOM 439 CG TRP B 11 -3.340 -0.982 5.417 1.00 0.00 C ATOM 440 CD1 TRP B 11 -4.347 -1.826 5.715 1.00 0.00 C ATOM 441 CD2 TRP B 11 -2.133 -1.585 5.949 1.00 0.00 C ATOM 442 NE1 TRP B 11 -3.837 -2.905 6.414 1.00 0.00 N ATOM 443 CE2 TRP B 11 -2.474 -2.802 6.581 1.00 0.00 C ATOM 444 CE3 TRP B 11 -0.791 -1.192 5.947 1.00 0.00 C ATOM 445 CZ2 TRP B 11 -1.514 -3.602 7.191 1.00 0.00 C ATOM 446 CZ3 TRP B 11 0.186 -1.995 6.560 1.00 0.00 C ATOM 447 CH2 TRP B 11 -0.175 -3.199 7.182 1.00 0.00 C ATOM 0 H TRP B 11 -4.185 1.518 1.795 1.00 0.00 H new ATOM 0 HA TRP B 11 -2.935 -0.776 2.900 1.00 0.00 H new ATOM 0 HB2 TRP B 11 -2.612 0.934 4.826 1.00 0.00 H new ATOM 0 HB3 TRP B 11 -4.350 0.857 5.036 1.00 0.00 H new ATOM 0 HD1 TRP B 11 -5.384 -1.683 5.451 1.00 0.00 H new ATOM 0 HE1 TRP B 11 -4.400 -3.681 6.762 1.00 0.00 H new ATOM 0 HE3 TRP B 11 -0.504 -0.266 5.472 1.00 0.00 H new ATOM 0 HZ2 TRP B 11 -1.800 -4.528 7.668 1.00 0.00 H new ATOM 0 HZ3 TRP B 11 1.220 -1.683 6.552 1.00 0.00 H new ATOM 0 HH2 TRP B 11 0.579 -3.813 7.653 1.00 0.00 H new HETATM 458 N DLE B 12 -5.196 -1.549 2.155 1.00 0.00 N HETATM 459 CA DLE B 12 -6.545 -2.107 1.848 1.00 0.00 C HETATM 460 CB DLE B 12 -6.641 -3.566 2.326 1.00 0.00 C HETATM 461 CG DLE B 12 -5.709 -3.819 3.520 1.00 0.00 C HETATM 462 CD1 DLE B 12 -6.486 -3.648 4.826 1.00 0.00 C HETATM 463 CD2 DLE B 12 -5.172 -5.250 3.439 1.00 0.00 C HETATM 464 C DLE B 12 -6.770 -2.070 0.334 1.00 0.00 C HETATM 465 O DLE B 12 -5.837 -2.138 -0.441 1.00 0.00 O HETATM 0 HD23 DLE B 12 -6.004 -5.953 3.467 1.00 0.00 H new HETATM 0 HD22 DLE B 12 -4.620 -5.379 2.508 1.00 0.00 H new HETATM 0 HD21 DLE B 12 -4.509 -5.438 4.283 1.00 0.00 H new HETATM 0 HD13 DLE B 12 -6.880 -2.634 4.885 1.00 0.00 H new HETATM 0 HD12 DLE B 12 -7.311 -4.360 4.855 1.00 0.00 H new HETATM 0 HD11 DLE B 12 -5.821 -3.828 5.671 1.00 0.00 H new HETATM 0 HG DLE B 12 -4.883 -3.108 3.495 1.00 0.00 H new HETATM 0 HB3 DLE B 12 -7.669 -3.792 2.609 1.00 0.00 H new HETATM 0 HB2 DLE B 12 -6.380 -4.238 1.508 1.00 0.00 H new HETATM 0 HA DLE B 12 -7.299 -1.510 2.361 1.00 0.00 H new ATOM 477 N TRP B 13 -7.999 -1.971 -0.097 1.00 0.00 N ATOM 478 CA TRP B 13 -8.269 -1.942 -1.562 1.00 0.00 C ATOM 479 C TRP B 13 -9.338 -0.893 -1.877 1.00 0.00 C ATOM 480 O TRP B 13 -10.410 -0.892 -1.308 1.00 0.00 O ATOM 481 CB TRP B 13 -8.763 -3.319 -2.012 1.00 0.00 C ATOM 482 CG TRP B 13 -9.109 -3.275 -3.466 1.00 0.00 C ATOM 483 CD1 TRP B 13 -10.366 -3.298 -3.965 1.00 0.00 C ATOM 484 CD2 TRP B 13 -8.213 -3.203 -4.614 1.00 0.00 C ATOM 485 NE1 TRP B 13 -10.300 -3.244 -5.347 1.00 0.00 N ATOM 486 CE2 TRP B 13 -8.995 -3.185 -5.794 1.00 0.00 C ATOM 487 CE3 TRP B 13 -6.814 -3.153 -4.744 1.00 0.00 C ATOM 488 CZ2 TRP B 13 -8.408 -3.120 -7.058 1.00 0.00 C ATOM 489 CZ3 TRP B 13 -6.220 -3.087 -6.016 1.00 0.00 C ATOM 490 CH2 TRP B 13 -7.016 -3.070 -7.170 1.00 0.00 C ATOM 0 H TRP B 13 -8.824 -1.909 0.500 1.00 0.00 H new ATOM 0 HA TRP B 13 -7.351 -1.686 -2.091 1.00 0.00 H new ATOM 0 HB2 TRP B 13 -7.993 -4.069 -1.833 1.00 0.00 H new ATOM 0 HB3 TRP B 13 -9.636 -3.612 -1.429 1.00 0.00 H new ATOM 0 HD1 TRP B 13 -11.273 -3.350 -3.381 1.00 0.00 H new ATOM 0 HE1 TRP B 13 -11.115 -3.247 -5.960 1.00 0.00 H new ATOM 0 HE3 TRP B 13 -6.192 -3.165 -3.861 1.00 0.00 H new ATOM 0 HZ2 TRP B 13 -9.025 -3.108 -7.944 1.00 0.00 H new ATOM 0 HZ3 TRP B 13 -5.144 -3.049 -6.105 1.00 0.00 H new ATOM 0 HH2 TRP B 13 -6.554 -3.018 -8.145 1.00 0.00 H new HETATM 501 N DLE B 14 -9.052 -0.002 -2.788 1.00 0.00 N HETATM 502 CA DLE B 14 -10.048 1.046 -3.151 1.00 0.00 C HETATM 503 CB DLE B 14 -9.470 1.938 -4.252 1.00 0.00 C HETATM 504 CG DLE B 14 -9.299 1.119 -5.534 1.00 0.00 C HETATM 505 CD1 DLE B 14 -10.673 0.709 -6.066 1.00 0.00 C HETATM 506 CD2 DLE B 14 -8.579 1.968 -6.586 1.00 0.00 C HETATM 507 C DLE B 14 -10.375 1.896 -1.921 1.00 0.00 C HETATM 508 O DLE B 14 -9.778 1.747 -0.873 1.00 0.00 O HETATM 0 HD23 DLE B 14 -9.168 2.860 -6.799 1.00 0.00 H new HETATM 0 HD22 DLE B 14 -7.600 2.262 -6.208 1.00 0.00 H new HETATM 0 HD21 DLE B 14 -8.456 1.387 -7.500 1.00 0.00 H new HETATM 0 HD13 DLE B 14 -11.188 0.107 -5.317 1.00 0.00 H new HETATM 0 HD12 DLE B 14 -11.261 1.601 -6.282 1.00 0.00 H new HETATM 0 HD11 DLE B 14 -10.551 0.126 -6.979 1.00 0.00 H new HETATM 0 HG DLE B 14 -8.712 0.226 -5.320 1.00 0.00 H new HETATM 0 HB3 DLE B 14 -10.132 2.785 -4.434 1.00 0.00 H new HETATM 0 HB2 DLE B 14 -8.509 2.346 -3.938 1.00 0.00 H new HETATM 0 HA DLE B 14 -10.960 0.569 -3.510 1.00 0.00 H new HETATM 0 H DLE B 14 -8.149 -0.034 -3.262 1.00 0.00 H new ATOM 520 N TRP B 15 -11.325 2.781 -2.042 1.00 0.00 N ATOM 521 CA TRP B 15 -11.701 3.639 -0.882 1.00 0.00 C ATOM 522 C TRP B 15 -13.116 4.185 -1.093 1.00 0.00 C ATOM 523 O TRP B 15 -13.686 4.061 -2.158 1.00 0.00 O ATOM 524 CB TRP B 15 -10.708 4.802 -0.757 1.00 0.00 C ATOM 525 CG TRP B 15 -10.988 5.828 -1.810 1.00 0.00 C ATOM 526 CD1 TRP B 15 -11.761 6.924 -1.638 1.00 0.00 C ATOM 527 CD2 TRP B 15 -10.512 5.875 -3.186 1.00 0.00 C ATOM 528 NE1 TRP B 15 -11.793 7.640 -2.822 1.00 0.00 N ATOM 529 CE2 TRP B 15 -11.038 7.034 -3.806 1.00 0.00 C ATOM 530 CE3 TRP B 15 -9.684 5.033 -3.951 1.00 0.00 C ATOM 531 CZ2 TRP B 15 -10.754 7.345 -5.135 1.00 0.00 C ATOM 532 CZ3 TRP B 15 -9.394 5.345 -5.289 1.00 0.00 C ATOM 533 CH2 TRP B 15 -9.928 6.499 -5.880 1.00 0.00 C ATOM 0 H TRP B 15 -11.858 2.948 -2.895 1.00 0.00 H new ATOM 0 HA TRP B 15 -11.674 3.048 0.033 1.00 0.00 H new ATOM 0 HB2 TRP B 15 -10.786 5.253 0.232 1.00 0.00 H new ATOM 0 HB3 TRP B 15 -9.688 4.433 -0.859 1.00 0.00 H new ATOM 0 HD1 TRP B 15 -12.270 7.196 -0.725 1.00 0.00 H new ATOM 0 HE1 TRP B 15 -12.311 8.509 -2.952 1.00 0.00 H new ATOM 0 HE3 TRP B 15 -9.269 4.141 -3.506 1.00 0.00 H new ATOM 0 HZ2 TRP B 15 -11.170 8.234 -5.586 1.00 0.00 H new ATOM 0 HZ3 TRP B 15 -8.756 4.692 -5.866 1.00 0.00 H new ATOM 0 HH2 TRP B 15 -9.701 6.734 -6.910 1.00 0.00 H new HETATM 544 CA ETA B 16 -15.063 5.340 -0.234 1.00 0.00 C HETATM 545 N ETA B 16 -13.687 4.787 -0.086 1.00 0.00 N HETATM 546 CB ETA B 16 -14.992 6.860 -0.378 1.00 0.00 C HETATM 547 O ETA B 16 -14.641 7.188 -1.716 1.00 0.00 O HETATM 0 HO ETA B 16 -13.677 7.354 -1.770 1.00 0.00 H new HETATM 0 HB2 ETA B 16 -15.953 7.307 -0.122 1.00 0.00 H new HETATM 0 HB1 ETA B 16 -14.256 7.269 0.314 1.00 0.00 H new HETATM 0 HA2 ETA B 16 -15.549 4.904 -1.107 1.00 0.00 H new HETATM 0 HA1 ETA B 16 -15.668 5.075 0.633 1.00 0.00 H new TER 554 ETA B 16