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 10 DLE H : B 10 DLE N : B 9 TRP C :(H bumps) USER MOD NoAdj-H: B 12 DLE H2 : B 12 DLE N : B 11 TRP C :(H bumps) USER MOD NoAdj-H: B 12 DLE H : B 12 DLE N : B 11 TRP C :(H bumps) USER MOD NoAdj-H: B 14 DLE H2 : B 14 DLE N : B 13 TRP C :(H bumps) USER MOD NoAdj-H: B 16 ETA HN2 : B 16 ETA N : B 15 TRP C :(H bumps) USER MOD Single : A 16 ETA O : rot 180:sc= 0 USER MOD Single : B 16 ETA O : rot 180:sc= 0.0787 USER MOD ----------------------------------------------------------------- HETATM 1 C FVA A 1 14.949 2.072 -2.301 1.00 0.00 C HETATM 2 N FVA A 1 15.224 3.062 -4.543 1.00 0.00 N HETATM 3 O FVA A 1 15.880 1.890 -1.540 1.00 0.00 O HETATM 4 CA FVA A 1 15.079 1.780 -3.797 1.00 0.00 C HETATM 5 CB FVA A 1 16.311 0.906 -4.040 1.00 0.00 C HETATM 6 CG1 FVA A 1 16.286 -0.289 -3.086 1.00 0.00 C HETATM 7 CG2 FVA A 1 16.301 0.404 -5.485 1.00 0.00 C HETATM 14 O1 FVA A 1 13.342 3.208 -5.647 1.00 0.00 O HETATM 16 CN FVA A 1 14.047 3.591 -4.735 1.00 0.00 C HETATM 0 HG23 FVA A 1 15.399 -0.182 -5.660 1.00 0.00 H new HETATM 0 HG22 FVA A 1 16.319 1.255 -6.166 1.00 0.00 H new HETATM 0 HG21 FVA A 1 17.178 -0.219 -5.660 1.00 0.00 H new HETATM 0 HG13 FVA A 1 16.292 0.068 -2.056 1.00 0.00 H new HETATM 0 HG12 FVA A 1 15.385 -0.876 -3.262 1.00 0.00 H new HETATM 0 HG11 FVA A 1 17.164 -0.911 -3.259 1.00 0.00 H new HETATM 0 HN FVA A 1 13.694 4.382 -4.073 1.00 0.00 H new HETATM 0 HB FVA A 1 17.213 1.492 -3.864 1.00 0.00 H new HETATM 0 HA FVA A 1 14.188 1.257 -4.144 1.00 0.00 H new HETATM 0 H FVA A 1 16.108 3.464 -4.855 1.00 0.00 H new ATOM 20 N GLY A 2 13.802 2.522 -1.872 1.00 0.00 N ATOM 21 CA GLY A 2 13.615 2.824 -0.424 1.00 0.00 C ATOM 22 C GLY A 2 13.642 1.520 0.376 1.00 0.00 C ATOM 23 O GLY A 2 14.690 0.975 0.658 1.00 0.00 O ATOM 0 H GLY A 2 12.987 2.694 -2.460 1.00 0.00 H new ATOM 0 HA2 GLY A 2 14.402 3.493 -0.076 1.00 0.00 H new ATOM 0 HA3 GLY A 2 12.667 3.339 -0.268 1.00 0.00 H new ATOM 27 N ALA A 3 12.495 1.015 0.743 1.00 0.00 N ATOM 28 CA ALA A 3 12.455 -0.251 1.519 1.00 0.00 C ATOM 29 C ALA A 3 11.022 -0.794 1.562 1.00 0.00 C ATOM 30 O ALA A 3 10.058 -0.050 1.554 1.00 0.00 O ATOM 31 CB ALA A 3 12.942 0.010 2.945 1.00 0.00 C ATOM 0 H ALA A 3 11.585 1.427 0.537 1.00 0.00 H new ATOM 0 HA ALA A 3 13.102 -0.985 1.038 1.00 0.00 H new ATOM 0 HB1 ALA A 3 12.913 -0.919 3.515 1.00 0.00 H new ATOM 0 HB2 ALA A 3 13.964 0.387 2.917 1.00 0.00 H new ATOM 0 HB3 ALA A 3 12.296 0.748 3.421 1.00 0.00 H new HETATM 37 N DLE A 4 10.877 -2.091 1.631 1.00 0.00 N HETATM 38 CA DLE A 4 9.518 -2.687 1.702 1.00 0.00 C HETATM 39 CB DLE A 4 9.512 -3.745 2.783 1.00 0.00 C HETATM 40 CG DLE A 4 9.682 -3.058 4.130 1.00 0.00 C HETATM 41 CD1 DLE A 4 9.284 -4.015 5.255 1.00 0.00 C HETATM 42 CD2 DLE A 4 11.140 -2.642 4.296 1.00 0.00 C HETATM 43 C DLE A 4 9.125 -3.337 0.373 1.00 0.00 C HETATM 44 O DLE A 4 9.673 -4.344 -0.031 1.00 0.00 O HETATM 0 HD23 DLE A 4 11.778 -3.525 4.251 1.00 0.00 H new HETATM 0 HD22 DLE A 4 11.416 -1.955 3.496 1.00 0.00 H new HETATM 0 HD21 DLE A 4 11.270 -2.149 5.259 1.00 0.00 H new HETATM 0 HD13 DLE A 4 8.242 -4.310 5.130 1.00 0.00 H new HETATM 0 HD12 DLE A 4 9.918 -4.901 5.220 1.00 0.00 H new HETATM 0 HD11 DLE A 4 9.408 -3.517 6.217 1.00 0.00 H new HETATM 0 HG DLE A 4 9.042 -2.177 4.175 1.00 0.00 H new HETATM 0 HB3 DLE A 4 8.578 -4.306 2.759 1.00 0.00 H new HETATM 0 HB2 DLE A 4 10.318 -4.460 2.618 1.00 0.00 H new HETATM 0 HA DLE A 4 8.802 -1.895 1.922 1.00 0.00 H new HETATM 0 H DLE A 4 11.611 -2.419 2.258 1.00 0.00 H new ATOM 56 N ALA A 5 8.160 -2.780 -0.289 1.00 0.00 N ATOM 57 CA ALA A 5 7.698 -3.353 -1.583 1.00 0.00 C ATOM 58 C ALA A 5 6.552 -2.493 -2.118 1.00 0.00 C ATOM 59 O ALA A 5 5.468 -2.974 -2.388 1.00 0.00 O ATOM 60 CB ALA A 5 7.208 -4.787 -1.366 1.00 0.00 C ATOM 0 H ALA A 5 7.663 -1.942 0.011 1.00 0.00 H new ATOM 0 HA ALA A 5 8.520 -3.364 -2.299 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.870 -5.204 -2.315 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.023 -5.394 -0.972 1.00 0.00 H new ATOM 0 HB3 ALA A 5 6.381 -4.785 -0.656 1.00 0.00 H new HETATM 66 N DVA A 6 6.781 -1.220 -2.258 1.00 0.00 N HETATM 67 CA DVA A 6 5.708 -0.319 -2.758 1.00 0.00 C HETATM 68 CB DVA A 6 6.070 0.163 -4.153 1.00 0.00 C HETATM 69 CG1 DVA A 6 6.633 -1.003 -4.966 1.00 0.00 C HETATM 70 CG2 DVA A 6 4.820 0.715 -4.846 1.00 0.00 C HETATM 71 C DVA A 6 5.594 0.881 -1.810 1.00 0.00 C HETATM 72 O DVA A 6 6.569 1.551 -1.545 1.00 0.00 O HETATM 0 HG23 DVA A 6 4.067 -0.070 -4.918 1.00 0.00 H new HETATM 0 HG22 DVA A 6 4.421 1.548 -4.267 1.00 0.00 H new HETATM 0 HG21 DVA A 6 5.081 1.060 -5.846 1.00 0.00 H new HETATM 0 HG13 DVA A 6 7.524 -1.393 -4.474 1.00 0.00 H new HETATM 0 HG12 DVA A 6 5.884 -1.792 -5.038 1.00 0.00 H new HETATM 0 HG11 DVA A 6 6.893 -0.657 -5.967 1.00 0.00 H new HETATM 0 HB DVA A 6 6.820 0.950 -4.081 1.00 0.00 H new HETATM 0 HA DVA A 6 4.757 -0.850 -2.797 1.00 0.00 H new ATOM 82 N VAL A 7 4.428 1.165 -1.284 1.00 0.00 N ATOM 83 CA VAL A 7 4.311 2.313 -0.348 1.00 0.00 C ATOM 84 C VAL A 7 3.067 2.161 0.534 1.00 0.00 C ATOM 85 O VAL A 7 2.217 3.026 0.590 1.00 0.00 O ATOM 86 CB VAL A 7 4.233 3.637 -1.117 1.00 0.00 C ATOM 87 CG1 VAL A 7 4.934 4.733 -0.313 1.00 0.00 C ATOM 88 CG2 VAL A 7 4.917 3.494 -2.479 1.00 0.00 C ATOM 0 H VAL A 7 3.563 0.654 -1.463 1.00 0.00 H new ATOM 0 HA VAL A 7 5.200 2.322 0.283 1.00 0.00 H new ATOM 0 HB VAL A 7 3.186 3.900 -1.268 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.880 5.675 -0.858 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.444 4.845 0.654 1.00 0.00 H new ATOM 0 HG13 VAL A 7 5.979 4.461 -0.161 1.00 0.00 H new ATOM 0 HG21 VAL A 7 4.856 4.440 -3.018 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.963 3.225 -2.334 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.419 2.715 -3.056 1.00 0.00 H new HETATM 98 N DVA A 8 3.003 1.090 1.266 1.00 0.00 N HETATM 99 CA DVA A 8 1.867 0.872 2.220 1.00 0.00 C HETATM 100 CB DVA A 8 2.418 1.168 3.605 1.00 0.00 C HETATM 101 CG1 DVA A 8 2.813 2.638 3.686 1.00 0.00 C HETATM 102 CG2 DVA A 8 1.375 0.843 4.674 1.00 0.00 C HETATM 103 C DVA A 8 1.356 -0.585 2.216 1.00 0.00 C HETATM 104 O DVA A 8 1.993 -1.468 2.755 1.00 0.00 O HETATM 0 HG23 DVA A 8 0.484 1.449 4.510 1.00 0.00 H new HETATM 0 HG22 DVA A 8 1.111 -0.213 4.616 1.00 0.00 H new HETATM 0 HG21 DVA A 8 1.785 1.060 5.660 1.00 0.00 H new HETATM 0 HG13 DVA A 8 3.575 2.852 2.937 1.00 0.00 H new HETATM 0 HG12 DVA A 8 1.938 3.261 3.501 1.00 0.00 H new HETATM 0 HG11 DVA A 8 3.209 2.854 4.678 1.00 0.00 H new HETATM 0 HB DVA A 8 3.295 0.546 3.782 1.00 0.00 H new HETATM 0 HA DVA A 8 1.032 1.510 1.932 1.00 0.00 H new ATOM 114 N TRP A 9 0.193 -0.849 1.672 1.00 0.00 N ATOM 115 CA TRP A 9 -0.323 -2.256 1.711 1.00 0.00 C ATOM 116 C TRP A 9 -1.476 -2.446 0.724 1.00 0.00 C ATOM 117 O TRP A 9 -2.606 -2.623 1.122 1.00 0.00 O ATOM 118 CB TRP A 9 -0.848 -2.559 3.118 1.00 0.00 C ATOM 119 CG TRP A 9 -1.133 -4.020 3.248 1.00 0.00 C ATOM 120 CD1 TRP A 9 -2.346 -4.545 3.525 1.00 0.00 C ATOM 121 CD2 TRP A 9 -0.218 -5.147 3.120 1.00 0.00 C ATOM 122 NE1 TRP A 9 -2.239 -5.924 3.570 1.00 0.00 N ATOM 123 CE2 TRP A 9 -0.946 -6.343 3.326 1.00 0.00 C ATOM 124 CE3 TRP A 9 1.156 -5.247 2.846 1.00 0.00 C ATOM 125 CZ2 TRP A 9 -0.331 -7.594 3.263 1.00 0.00 C ATOM 126 CZ3 TRP A 9 1.779 -6.504 2.781 1.00 0.00 C ATOM 127 CH2 TRP A 9 1.036 -7.675 2.988 1.00 0.00 C ATOM 0 H TRP A 9 -0.411 -0.169 1.212 1.00 0.00 H new ATOM 0 HA TRP A 9 0.494 -2.926 1.443 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -0.113 -2.255 3.864 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -1.754 -1.984 3.310 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -3.253 -3.980 3.685 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -3.019 -6.553 3.760 1.00 0.00 H new ATOM 0 HE3 TRP A 9 1.737 -4.351 2.684 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -0.908 -8.493 3.426 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 2.836 -6.569 2.570 1.00 0.00 H new ATOM 0 HH2 TRP A 9 1.520 -8.639 2.935 1.00 0.00 H new HETATM 138 N DLE A 10 -1.217 -2.425 -0.550 1.00 0.00 N HETATM 139 CA DLE A 10 -2.339 -2.618 -1.516 1.00 0.00 C HETATM 140 CB DLE A 10 -2.146 -3.905 -2.338 1.00 0.00 C HETATM 141 CG DLE A 10 -0.664 -4.157 -2.631 1.00 0.00 C HETATM 142 CD1 DLE A 10 -0.425 -5.659 -2.781 1.00 0.00 C HETATM 143 CD2 DLE A 10 -0.281 -3.453 -3.933 1.00 0.00 C HETATM 144 C DLE A 10 -2.433 -1.408 -2.444 1.00 0.00 C HETATM 145 O DLE A 10 -1.544 -1.131 -3.223 1.00 0.00 O HETATM 0 HD23 DLE A 10 -0.887 -3.845 -4.750 1.00 0.00 H new HETATM 0 HD22 DLE A 10 -0.456 -2.382 -3.833 1.00 0.00 H new HETATM 0 HD21 DLE A 10 0.773 -3.630 -4.146 1.00 0.00 H new HETATM 0 HD13 DLE A 10 -0.705 -6.166 -1.857 1.00 0.00 H new HETATM 0 HD12 DLE A 10 -1.029 -6.043 -3.603 1.00 0.00 H new HETATM 0 HD11 DLE A 10 0.629 -5.841 -2.990 1.00 0.00 H new HETATM 0 HG DLE A 10 -0.058 -3.770 -1.812 1.00 0.00 H new HETATM 0 HB3 DLE A 10 -2.561 -4.753 -1.794 1.00 0.00 H new HETATM 0 HB2 DLE A 10 -2.697 -3.827 -3.275 1.00 0.00 H new HETATM 0 HA DLE A 10 -3.267 -2.715 -0.953 1.00 0.00 H new ATOM 157 N TRP A 11 -3.511 -0.680 -2.350 1.00 0.00 N ATOM 158 CA TRP A 11 -3.687 0.525 -3.204 1.00 0.00 C ATOM 159 C TRP A 11 -5.039 1.166 -2.889 1.00 0.00 C ATOM 160 O TRP A 11 -6.079 0.682 -3.288 1.00 0.00 O ATOM 161 CB TRP A 11 -3.634 0.130 -4.678 1.00 0.00 C ATOM 162 CG TRP A 11 -3.217 1.317 -5.484 1.00 0.00 C ATOM 163 CD1 TRP A 11 -4.041 2.301 -5.888 1.00 0.00 C ATOM 164 CD2 TRP A 11 -1.896 1.663 -5.977 1.00 0.00 C ATOM 165 NE1 TRP A 11 -3.313 3.229 -6.611 1.00 0.00 N ATOM 166 CE2 TRP A 11 -1.983 2.879 -6.692 1.00 0.00 C ATOM 167 CE3 TRP A 11 -0.646 1.042 -5.875 1.00 0.00 C ATOM 168 CZ2 TRP A 11 -0.864 3.458 -7.288 1.00 0.00 C ATOM 169 CZ3 TRP A 11 0.487 1.620 -6.473 1.00 0.00 C ATOM 170 CH2 TRP A 11 0.378 2.827 -7.180 1.00 0.00 C ATOM 0 H TRP A 11 -4.284 -0.871 -1.712 1.00 0.00 H new ATOM 0 HA TRP A 11 -2.886 1.236 -3.001 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -2.931 -0.690 -4.823 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.610 -0.225 -5.008 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -5.100 2.357 -5.681 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -3.712 4.068 -7.032 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.551 0.113 -5.333 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -0.956 4.388 -7.830 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 1.447 1.132 -6.388 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.251 3.267 -7.639 1.00 0.00 H new HETATM 181 N DLE A 12 -5.027 2.245 -2.161 1.00 0.00 N HETATM 182 CA DLE A 12 -6.306 2.924 -1.794 1.00 0.00 C HETATM 183 CB DLE A 12 -6.287 4.406 -2.214 1.00 0.00 C HETATM 184 CG DLE A 12 -5.127 4.703 -3.176 1.00 0.00 C HETATM 185 CD1 DLE A 12 -5.579 4.465 -4.617 1.00 0.00 C HETATM 186 CD2 DLE A 12 -4.709 6.167 -3.017 1.00 0.00 C HETATM 187 C DLE A 12 -6.484 2.845 -0.276 1.00 0.00 C HETATM 188 O DLE A 12 -5.745 2.167 0.406 1.00 0.00 O HETATM 0 HD23 DLE A 12 -5.554 6.814 -3.251 1.00 0.00 H new HETATM 0 HD22 DLE A 12 -4.389 6.345 -1.990 1.00 0.00 H new HETATM 0 HD21 DLE A 12 -3.886 6.386 -3.697 1.00 0.00 H new HETATM 0 HD13 DLE A 12 -5.889 3.427 -4.734 1.00 0.00 H new HETATM 0 HD12 DLE A 12 -6.417 5.122 -4.849 1.00 0.00 H new HETATM 0 HD11 DLE A 12 -4.754 4.677 -5.297 1.00 0.00 H new HETATM 0 HG DLE A 12 -4.287 4.047 -2.947 1.00 0.00 H new HETATM 0 HB3 DLE A 12 -7.232 4.662 -2.692 1.00 0.00 H new HETATM 0 HB2 DLE A 12 -6.197 5.035 -1.329 1.00 0.00 H new HETATM 0 HA DLE A 12 -7.127 2.427 -2.311 1.00 0.00 H new ATOM 200 N TRP A 13 -7.449 3.540 0.261 1.00 0.00 N ATOM 201 CA TRP A 13 -7.651 3.506 1.739 1.00 0.00 C ATOM 202 C TRP A 13 -8.989 2.844 2.075 1.00 0.00 C ATOM 203 O TRP A 13 -10.042 3.419 1.889 1.00 0.00 O ATOM 204 CB TRP A 13 -7.642 4.936 2.282 1.00 0.00 C ATOM 205 CG TRP A 13 -7.623 4.899 3.776 1.00 0.00 C ATOM 206 CD1 TRP A 13 -8.715 4.986 4.570 1.00 0.00 C ATOM 207 CD2 TRP A 13 -6.478 4.767 4.667 1.00 0.00 C ATOM 208 NE1 TRP A 13 -8.312 4.917 5.891 1.00 0.00 N ATOM 209 CE2 TRP A 13 -6.943 4.781 6.002 1.00 0.00 C ATOM 210 CE3 TRP A 13 -5.095 4.638 4.446 1.00 0.00 C ATOM 211 CZ2 TRP A 13 -6.065 4.671 7.082 1.00 0.00 C ATOM 212 CZ3 TRP A 13 -4.209 4.527 5.530 1.00 0.00 C ATOM 213 CH2 TRP A 13 -4.694 4.544 6.846 1.00 0.00 C ATOM 0 H TRP A 13 -8.104 4.127 -0.256 1.00 0.00 H new ATOM 0 HA TRP A 13 -6.846 2.930 2.196 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -6.770 5.473 1.909 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -8.522 5.475 1.932 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -9.734 5.092 4.228 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -8.949 4.961 6.686 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -4.712 4.624 3.436 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -6.443 4.684 8.093 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.149 4.428 5.349 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -4.008 4.459 7.676 1.00 0.00 H new HETATM 224 N DLE A 14 -8.957 1.640 2.580 1.00 0.00 N HETATM 225 CA DLE A 14 -10.228 0.947 2.937 1.00 0.00 C HETATM 226 CB DLE A 14 -10.010 0.099 4.191 1.00 0.00 C HETATM 227 CG DLE A 14 -9.971 1.010 5.419 1.00 0.00 C HETATM 228 CD1 DLE A 14 -11.255 1.838 5.478 1.00 0.00 C HETATM 229 CD2 DLE A 14 -9.857 0.156 6.684 1.00 0.00 C HETATM 230 C DLE A 14 -10.665 0.048 1.777 1.00 0.00 C HETATM 231 O DLE A 14 -9.925 -0.174 0.840 1.00 0.00 O HETATM 0 HD23 DLE A 14 -10.718 -0.509 6.753 1.00 0.00 H new HETATM 0 HD22 DLE A 14 -8.943 -0.436 6.642 1.00 0.00 H new HETATM 0 HD21 DLE A 14 -9.829 0.805 7.560 1.00 0.00 H new HETATM 0 HD13 DLE A 14 -11.338 2.446 4.577 1.00 0.00 H new HETATM 0 HD12 DLE A 14 -12.115 1.172 5.547 1.00 0.00 H new HETATM 0 HD11 DLE A 14 -11.229 2.488 6.353 1.00 0.00 H new HETATM 0 HG DLE A 14 -9.111 1.676 5.351 1.00 0.00 H new HETATM 0 HB3 DLE A 14 -10.811 -0.633 4.293 1.00 0.00 H new HETATM 0 HB2 DLE A 14 -9.077 -0.459 4.109 1.00 0.00 H new HETATM 0 HA DLE A 14 -11.004 1.687 3.131 1.00 0.00 H new HETATM 0 H DLE A 14 -8.123 1.502 3.151 1.00 0.00 H new ATOM 243 N TRP A 15 -11.864 -0.466 1.831 1.00 0.00 N ATOM 244 CA TRP A 15 -12.347 -1.344 0.727 1.00 0.00 C ATOM 245 C TRP A 15 -13.827 -1.681 0.948 1.00 0.00 C ATOM 246 O TRP A 15 -14.438 -1.241 1.902 1.00 0.00 O ATOM 247 CB TRP A 15 -11.501 -2.629 0.685 1.00 0.00 C ATOM 248 CG TRP A 15 -12.058 -3.664 1.616 1.00 0.00 C ATOM 249 CD1 TRP A 15 -12.926 -4.639 1.260 1.00 0.00 C ATOM 250 CD2 TRP A 15 -11.798 -3.847 3.039 1.00 0.00 C ATOM 251 NE1 TRP A 15 -13.218 -5.407 2.373 1.00 0.00 N ATOM 252 CE2 TRP A 15 -12.548 -4.959 3.494 1.00 0.00 C ATOM 253 CE3 TRP A 15 -10.996 -3.164 3.970 1.00 0.00 C ATOM 254 CZ2 TRP A 15 -12.502 -5.377 4.825 1.00 0.00 C ATOM 255 CZ3 TRP A 15 -10.947 -3.583 5.311 1.00 0.00 C ATOM 256 CH2 TRP A 15 -11.700 -4.687 5.736 1.00 0.00 C ATOM 0 H TRP A 15 -12.529 -0.316 2.590 1.00 0.00 H new ATOM 0 HA TRP A 15 -12.246 -0.826 -0.227 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -11.479 -3.022 -0.331 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -10.472 -2.401 0.961 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -13.326 -4.793 0.269 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -13.851 -6.207 2.366 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -10.414 -2.312 3.653 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -13.083 -6.228 5.148 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -10.326 -3.052 6.017 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -11.660 -5.003 6.768 1.00 0.00 H new HETATM 267 CA ETA A 16 -15.842 -2.819 0.234 1.00 0.00 C HETATM 268 N ETA A 16 -14.407 -2.456 0.073 1.00 0.00 N HETATM 269 CB ETA A 16 -16.712 -1.804 -0.509 1.00 0.00 C HETATM 270 O ETA A 16 -16.638 -2.057 -1.906 1.00 0.00 O HETATM 0 HO ETA A 16 -17.196 -1.410 -2.386 1.00 0.00 H new HETATM 0 HB2 ETA A 16 -17.745 -1.875 -0.169 1.00 0.00 H new HETATM 0 HB1 ETA A 16 -16.374 -0.790 -0.293 1.00 0.00 H new HETATM 0 HA2 ETA A 16 -16.020 -3.821 -0.156 1.00 0.00 H new HETATM 0 HA1 ETA A 16 -16.107 -2.836 1.291 1.00 0.00 H new TER 277 ETA A 16 HETATM 278 C FVA B 1 14.160 -3.988 2.569 1.00 0.00 C HETATM 279 N FVA B 1 13.864 -5.040 4.778 1.00 0.00 N HETATM 280 O FVA B 1 15.084 -3.671 1.846 1.00 0.00 O HETATM 281 CA FVA B 1 14.226 -3.774 4.083 1.00 0.00 C HETATM 282 CB FVA B 1 15.645 -3.364 4.479 1.00 0.00 C HETATM 283 CG1 FVA B 1 15.651 -2.878 5.929 1.00 0.00 C HETATM 284 CG2 FVA B 1 16.578 -4.569 4.342 1.00 0.00 C HETATM 291 O1 FVA B 1 13.907 -5.343 6.944 1.00 0.00 O HETATM 293 CN FVA B 1 13.436 -4.771 5.982 1.00 0.00 C HETATM 0 HG23 FVA B 1 16.235 -5.371 4.996 1.00 0.00 H new HETATM 0 HG22 FVA B 1 16.574 -4.916 3.309 1.00 0.00 H new HETATM 0 HG21 FVA B 1 17.590 -4.279 4.624 1.00 0.00 H new HETATM 0 HG13 FVA B 1 14.985 -2.021 6.028 1.00 0.00 H new HETATM 0 HG12 FVA B 1 15.310 -3.680 6.583 1.00 0.00 H new HETATM 0 HG11 FVA B 1 16.663 -2.586 6.211 1.00 0.00 H new HETATM 0 HN FVA B 1 12.651 -4.028 6.124 1.00 0.00 H new HETATM 0 HB FVA B 1 15.987 -2.561 3.826 1.00 0.00 H new HETATM 0 HA FVA B 1 13.527 -2.988 4.370 1.00 0.00 H new HETATM 0 H FVA B 1 13.939 -5.974 4.375 1.00 0.00 H new ATOM 297 N GLY B 2 13.074 -4.525 2.084 1.00 0.00 N ATOM 298 CA GLY B 2 12.948 -4.762 0.618 1.00 0.00 C ATOM 299 C GLY B 2 13.238 -3.464 -0.139 1.00 0.00 C ATOM 300 O GLY B 2 14.377 -3.106 -0.362 1.00 0.00 O ATOM 0 H GLY B 2 12.268 -4.810 2.640 1.00 0.00 H new ATOM 0 HA2 GLY B 2 13.643 -5.541 0.304 1.00 0.00 H new ATOM 0 HA3 GLY B 2 11.945 -5.116 0.382 1.00 0.00 H new ATOM 304 N ALA B 3 12.215 -2.757 -0.535 1.00 0.00 N ATOM 305 CA ALA B 3 12.430 -1.487 -1.275 1.00 0.00 C ATOM 306 C ALA B 3 11.104 -0.730 -1.405 1.00 0.00 C ATOM 307 O ALA B 3 10.042 -1.318 -1.487 1.00 0.00 O ATOM 308 CB ALA B 3 12.980 -1.794 -2.669 1.00 0.00 C ATOM 0 H ALA B 3 11.239 -3.007 -0.376 1.00 0.00 H new ATOM 0 HA ALA B 3 13.144 -0.871 -0.729 1.00 0.00 H new ATOM 0 HB1 ALA B 3 13.137 -0.862 -3.211 1.00 0.00 H new ATOM 0 HB2 ALA B 3 13.927 -2.325 -2.577 1.00 0.00 H new ATOM 0 HB3 ALA B 3 12.267 -2.414 -3.213 1.00 0.00 H new HETATM 314 N DLE B 4 11.163 0.573 -1.443 1.00 0.00 N HETATM 315 CA DLE B 4 9.915 1.375 -1.586 1.00 0.00 C HETATM 316 CB DLE B 4 10.145 2.458 -2.629 1.00 0.00 C HETATM 317 CG DLE B 4 10.260 1.872 -4.049 1.00 0.00 C HETATM 318 CD1 DLE B 4 10.478 0.351 -4.020 1.00 0.00 C HETATM 319 CD2 DLE B 4 8.980 2.187 -4.817 1.00 0.00 C HETATM 320 C DLE B 4 9.548 2.049 -0.262 1.00 0.00 C HETATM 321 O DLE B 4 10.214 2.956 0.198 1.00 0.00 O HETATM 0 HD23 DLE B 4 8.128 1.742 -4.302 1.00 0.00 H new HETATM 0 HD22 DLE B 4 8.846 3.267 -4.874 1.00 0.00 H new HETATM 0 HD21 DLE B 4 9.050 1.777 -5.824 1.00 0.00 H new HETATM 0 HD13 DLE B 4 11.398 0.126 -3.480 1.00 0.00 H new HETATM 0 HD12 DLE B 4 9.637 -0.128 -3.519 1.00 0.00 H new HETATM 0 HD11 DLE B 4 10.554 -0.025 -5.040 1.00 0.00 H new HETATM 0 HG DLE B 4 11.124 2.323 -4.538 1.00 0.00 H new HETATM 0 HB3 DLE B 4 9.323 3.173 -2.597 1.00 0.00 H new HETATM 0 HB2 DLE B 4 11.055 3.007 -2.388 1.00 0.00 H new HETATM 0 HA DLE B 4 9.104 0.710 -1.884 1.00 0.00 H new HETATM 0 H DLE B 4 11.983 0.801 -2.005 1.00 0.00 H new ATOM 333 N ALA B 5 8.477 1.629 0.336 1.00 0.00 N ATOM 334 CA ALA B 5 8.037 2.243 1.619 1.00 0.00 C ATOM 335 C ALA B 5 6.747 1.565 2.079 1.00 0.00 C ATOM 336 O ALA B 5 5.735 2.202 2.298 1.00 0.00 O ATOM 337 CB ALA B 5 7.783 3.738 1.412 1.00 0.00 C ATOM 0 H ALA B 5 7.878 0.879 -0.009 1.00 0.00 H new ATOM 0 HA ALA B 5 8.812 2.112 2.374 1.00 0.00 H new ATOM 0 HB1 ALA B 5 7.461 4.186 2.352 1.00 0.00 H new ATOM 0 HB2 ALA B 5 8.701 4.220 1.076 1.00 0.00 H new ATOM 0 HB3 ALA B 5 7.006 3.874 0.660 1.00 0.00 H new HETATM 343 N DVA B 6 6.772 0.271 2.218 1.00 0.00 N HETATM 344 CA DVA B 6 5.546 -0.453 2.654 1.00 0.00 C HETATM 345 CB DVA B 6 5.762 -0.993 4.060 1.00 0.00 C HETATM 346 CG1 DVA B 6 6.590 0.006 4.869 1.00 0.00 C HETATM 347 CG2 DVA B 6 4.408 -1.208 4.744 1.00 0.00 C HETATM 348 C DVA B 6 5.288 -1.618 1.691 1.00 0.00 C HETATM 349 O DVA B 6 6.156 -2.433 1.459 1.00 0.00 O HETATM 0 HG23 DVA B 6 3.874 -0.260 4.799 1.00 0.00 H new HETATM 0 HG22 DVA B 6 3.819 -1.923 4.169 1.00 0.00 H new HETATM 0 HG21 DVA B 6 4.566 -1.595 5.751 1.00 0.00 H new HETATM 0 HG13 DVA B 6 7.555 0.155 4.385 1.00 0.00 H new HETATM 0 HG12 DVA B 6 6.061 0.957 4.923 1.00 0.00 H new HETATM 0 HG11 DVA B 6 6.745 -0.381 5.876 1.00 0.00 H new HETATM 0 HB DVA B 6 6.292 -1.944 4.004 1.00 0.00 H new HETATM 0 HA DVA B 6 4.690 0.222 2.651 1.00 0.00 H new ATOM 359 N VAL B 7 4.114 -1.711 1.117 1.00 0.00 N ATOM 360 CA VAL B 7 3.852 -2.822 0.167 1.00 0.00 C ATOM 361 C VAL B 7 2.697 -2.464 -0.778 1.00 0.00 C ATOM 362 O VAL B 7 1.702 -3.157 -0.860 1.00 0.00 O ATOM 363 CB VAL B 7 3.515 -4.112 0.923 1.00 0.00 C ATOM 364 CG1 VAL B 7 4.117 -5.306 0.181 1.00 0.00 C ATOM 365 CG2 VAL B 7 4.090 -4.058 2.341 1.00 0.00 C ATOM 0 H VAL B 7 3.336 -1.069 1.267 1.00 0.00 H new ATOM 0 HA VAL B 7 4.756 -2.981 -0.420 1.00 0.00 H new ATOM 0 HB VAL B 7 2.432 -4.217 0.980 1.00 0.00 H new ATOM 0 HG11 VAL B 7 3.879 -6.225 0.717 1.00 0.00 H new ATOM 0 HG12 VAL B 7 3.703 -5.355 -0.826 1.00 0.00 H new ATOM 0 HG13 VAL B 7 5.199 -5.190 0.123 1.00 0.00 H new ATOM 0 HG21 VAL B 7 3.844 -4.980 2.869 1.00 0.00 H new ATOM 0 HG22 VAL B 7 5.173 -3.946 2.290 1.00 0.00 H new ATOM 0 HG23 VAL B 7 3.662 -3.209 2.875 1.00 0.00 H new HETATM 375 N DVA B 8 2.868 -1.420 -1.530 1.00 0.00 N HETATM 376 CA DVA B 8 1.841 -1.014 -2.545 1.00 0.00 C HETATM 377 CB DVA B 8 2.426 -1.366 -3.905 1.00 0.00 C HETATM 378 CG1 DVA B 8 2.559 -2.880 -4.017 1.00 0.00 C HETATM 379 CG2 DVA B 8 1.539 -0.832 -5.029 1.00 0.00 C HETATM 380 C DVA B 8 1.559 0.503 -2.522 1.00 0.00 C HETATM 381 O DVA B 8 2.360 1.294 -2.980 1.00 0.00 O HETATM 0 HG23 DVA B 8 0.545 -1.272 -4.949 1.00 0.00 H new HETATM 0 HG22 DVA B 8 1.463 0.252 -4.948 1.00 0.00 H new HETATM 0 HG21 DVA B 8 1.975 -1.095 -5.993 1.00 0.00 H new HETATM 0 HG13 DVA B 8 3.218 -3.247 -3.230 1.00 0.00 H new HETATM 0 HG12 DVA B 8 1.577 -3.340 -3.912 1.00 0.00 H new HETATM 0 HG11 DVA B 8 2.978 -3.137 -4.990 1.00 0.00 H new HETATM 0 HB DVA B 8 3.409 -0.904 -4.000 1.00 0.00 H new HETATM 0 HA DVA B 8 0.902 -1.524 -2.331 1.00 0.00 H new ATOM 391 N TRP B 9 0.409 0.923 -2.054 1.00 0.00 N ATOM 392 CA TRP B 9 0.107 2.390 -2.072 1.00 0.00 C ATOM 393 C TRP B 9 -1.019 2.724 -1.094 1.00 0.00 C ATOM 394 O TRP B 9 -2.123 3.014 -1.500 1.00 0.00 O ATOM 395 CB TRP B 9 -0.351 2.790 -3.478 1.00 0.00 C ATOM 396 CG TRP B 9 -0.361 4.278 -3.602 1.00 0.00 C ATOM 397 CD1 TRP B 9 -1.452 5.017 -3.899 1.00 0.00 C ATOM 398 CD2 TRP B 9 0.741 5.218 -3.445 1.00 0.00 C ATOM 399 NE1 TRP B 9 -1.094 6.353 -3.933 1.00 0.00 N ATOM 400 CE2 TRP B 9 0.248 6.528 -3.659 1.00 0.00 C ATOM 401 CE3 TRP B 9 2.104 5.065 -3.140 1.00 0.00 C ATOM 402 CZ2 TRP B 9 1.078 7.645 -3.572 1.00 0.00 C ATOM 403 CZ3 TRP B 9 2.943 6.188 -3.053 1.00 0.00 C ATOM 404 CH2 TRP B 9 2.431 7.475 -3.268 1.00 0.00 C ATOM 0 H TRP B 9 -0.322 0.327 -1.667 1.00 0.00 H new ATOM 0 HA TRP B 9 1.009 2.930 -1.784 1.00 0.00 H new ATOM 0 HB2 TRP B 9 0.316 2.358 -4.224 1.00 0.00 H new ATOM 0 HB3 TRP B 9 -1.347 2.393 -3.673 1.00 0.00 H new ATOM 0 HD1 TRP B 9 -2.443 4.628 -4.080 1.00 0.00 H new ATOM 0 HE1 TRP B 9 -1.741 7.115 -4.135 1.00 0.00 H new ATOM 0 HE3 TRP B 9 2.509 4.078 -2.971 1.00 0.00 H new ATOM 0 HZ2 TRP B 9 0.678 8.634 -3.738 1.00 0.00 H new ATOM 0 HZ3 TRP B 9 3.989 6.059 -2.819 1.00 0.00 H new ATOM 0 HH2 TRP B 9 3.082 8.334 -3.199 1.00 0.00 H new HETATM 415 N DLE B 10 -0.768 2.695 0.185 1.00 0.00 N HETATM 416 CA DLE B 10 -1.861 3.021 1.144 1.00 0.00 C HETATM 417 CB DLE B 10 -1.528 4.290 1.946 1.00 0.00 C HETATM 418 CG DLE B 10 -0.046 4.321 2.318 1.00 0.00 C HETATM 419 CD1 DLE B 10 0.402 5.773 2.499 1.00 0.00 C HETATM 420 CD2 DLE B 10 0.163 3.563 3.626 1.00 0.00 C HETATM 421 C DLE B 10 -2.074 1.839 2.087 1.00 0.00 C HETATM 422 O DLE B 10 -1.178 1.412 2.787 1.00 0.00 O HETATM 0 HD23 DLE B 10 -0.421 4.034 4.417 1.00 0.00 H new HETATM 0 HD22 DLE B 10 -0.160 2.529 3.503 1.00 0.00 H new HETATM 0 HD21 DLE B 10 1.219 3.584 3.894 1.00 0.00 H new HETATM 0 HD13 DLE B 10 0.249 6.320 1.569 1.00 0.00 H new HETATM 0 HD12 DLE B 10 -0.182 6.238 3.293 1.00 0.00 H new HETATM 0 HD11 DLE B 10 1.459 5.797 2.764 1.00 0.00 H new HETATM 0 HG DLE B 10 0.539 3.853 1.526 1.00 0.00 H new HETATM 0 HB3 DLE B 10 -1.779 5.173 1.359 1.00 0.00 H new HETATM 0 HB2 DLE B 10 -2.136 4.325 2.850 1.00 0.00 H new HETATM 0 HA DLE B 10 -2.777 3.210 0.584 1.00 0.00 H new ATOM 434 N TRP B 11 -3.258 1.299 2.088 1.00 0.00 N ATOM 435 CA TRP B 11 -3.557 0.132 2.954 1.00 0.00 C ATOM 436 C TRP B 11 -5.017 -0.265 2.752 1.00 0.00 C ATOM 437 O TRP B 11 -5.929 0.410 3.189 1.00 0.00 O ATOM 438 CB TRP B 11 -3.309 0.478 4.419 1.00 0.00 C ATOM 439 CG TRP B 11 -3.346 -0.782 5.221 1.00 0.00 C ATOM 440 CD1 TRP B 11 -4.464 -1.474 5.516 1.00 0.00 C ATOM 441 CD2 TRP B 11 -2.242 -1.516 5.816 1.00 0.00 C ATOM 442 NE1 TRP B 11 -4.121 -2.580 6.271 1.00 0.00 N ATOM 443 CE2 TRP B 11 -2.761 -2.650 6.481 1.00 0.00 C ATOM 444 CE3 TRP B 11 -0.857 -1.306 5.848 1.00 0.00 C ATOM 445 CZ2 TRP B 11 -1.934 -3.545 7.155 1.00 0.00 C ATOM 446 CZ3 TRP B 11 -0.016 -2.205 6.524 1.00 0.00 C ATOM 447 CH2 TRP B 11 -0.554 -3.322 7.179 1.00 0.00 C ATOM 0 H TRP B 11 -4.040 1.622 1.518 1.00 0.00 H new ATOM 0 HA TRP B 11 -2.904 -0.698 2.685 1.00 0.00 H new ATOM 0 HB2 TRP B 11 -2.343 0.970 4.533 1.00 0.00 H new ATOM 0 HB3 TRP B 11 -4.066 1.176 4.776 1.00 0.00 H new ATOM 0 HD1 TRP B 11 -5.466 -1.208 5.212 1.00 0.00 H new ATOM 0 HE1 TRP B 11 -4.792 -3.260 6.628 1.00 0.00 H new ATOM 0 HE3 TRP B 11 -0.433 -0.447 5.349 1.00 0.00 H new ATOM 0 HZ2 TRP B 11 -2.355 -4.405 7.655 1.00 0.00 H new ATOM 0 HZ3 TRP B 11 1.050 -2.035 6.539 1.00 0.00 H new ATOM 0 HH2 TRP B 11 0.096 -4.009 7.701 1.00 0.00 H new HETATM 458 N DLE B 12 -5.238 -1.350 2.076 1.00 0.00 N HETATM 459 CA DLE B 12 -6.629 -1.807 1.812 1.00 0.00 C HETATM 460 CB DLE B 12 -6.792 -3.269 2.249 1.00 0.00 C HETATM 461 CG DLE B 12 -6.001 -3.533 3.537 1.00 0.00 C HETATM 462 CD1 DLE B 12 -6.887 -3.252 4.752 1.00 0.00 C HETATM 463 CD2 DLE B 12 -5.559 -4.999 3.565 1.00 0.00 C HETATM 464 C DLE B 12 -6.904 -1.699 0.309 1.00 0.00 C HETATM 465 O DLE B 12 -6.078 -1.226 -0.446 1.00 0.00 O HETATM 0 HD23 DLE B 12 -6.437 -5.644 3.536 1.00 0.00 H new HETATM 0 HD22 DLE B 12 -4.929 -5.206 2.700 1.00 0.00 H new HETATM 0 HD21 DLE B 12 -4.996 -5.192 4.478 1.00 0.00 H new HETATM 0 HD13 DLE B 12 -7.211 -2.211 4.733 1.00 0.00 H new HETATM 0 HD12 DLE B 12 -7.760 -3.904 4.724 1.00 0.00 H new HETATM 0 HD11 DLE B 12 -6.323 -3.440 5.665 1.00 0.00 H new HETATM 0 HG DLE B 12 -5.128 -2.881 3.566 1.00 0.00 H new HETATM 0 HB3 DLE B 12 -7.847 -3.492 2.410 1.00 0.00 H new HETATM 0 HB2 DLE B 12 -6.443 -3.933 1.458 1.00 0.00 H new HETATM 0 HA DLE B 12 -7.329 -1.187 2.372 1.00 0.00 H new ATOM 477 N TRP B 13 -8.050 -2.138 -0.135 1.00 0.00 N ATOM 478 CA TRP B 13 -8.358 -2.063 -1.593 1.00 0.00 C ATOM 479 C TRP B 13 -9.375 -0.950 -1.860 1.00 0.00 C ATOM 480 O TRP B 13 -10.451 -0.929 -1.296 1.00 0.00 O ATOM 481 CB TRP B 13 -8.938 -3.399 -2.059 1.00 0.00 C ATOM 482 CG TRP B 13 -9.145 -3.360 -3.540 1.00 0.00 C ATOM 483 CD1 TRP B 13 -10.326 -3.112 -4.152 1.00 0.00 C ATOM 484 CD2 TRP B 13 -8.168 -3.568 -4.601 1.00 0.00 C ATOM 485 NE1 TRP B 13 -10.137 -3.155 -5.521 1.00 0.00 N ATOM 486 CE2 TRP B 13 -8.824 -3.432 -5.848 1.00 0.00 C ATOM 487 CE3 TRP B 13 -6.791 -3.858 -4.605 1.00 0.00 C ATOM 488 CZ2 TRP B 13 -8.139 -3.579 -7.055 1.00 0.00 C ATOM 489 CZ3 TRP B 13 -6.098 -4.006 -5.817 1.00 0.00 C ATOM 490 CH2 TRP B 13 -6.772 -3.867 -7.039 1.00 0.00 C ATOM 0 H TRP B 13 -8.784 -2.544 0.445 1.00 0.00 H new ATOM 0 HA TRP B 13 -7.440 -1.847 -2.139 1.00 0.00 H new ATOM 0 HB2 TRP B 13 -8.262 -4.213 -1.796 1.00 0.00 H new ATOM 0 HB3 TRP B 13 -9.884 -3.594 -1.553 1.00 0.00 H new ATOM 0 HD1 TRP B 13 -11.263 -2.913 -3.653 1.00 0.00 H new ATOM 0 HE1 TRP B 13 -10.877 -3.001 -6.206 1.00 0.00 H new ATOM 0 HE3 TRP B 13 -6.263 -3.968 -3.669 1.00 0.00 H new ATOM 0 HZ2 TRP B 13 -8.662 -3.471 -7.994 1.00 0.00 H new ATOM 0 HZ3 TRP B 13 -5.041 -4.228 -5.808 1.00 0.00 H new ATOM 0 HH2 TRP B 13 -6.234 -3.983 -7.968 1.00 0.00 H new HETATM 501 N DLE B 14 -9.047 -0.030 -2.727 1.00 0.00 N HETATM 502 CA DLE B 14 -9.996 1.076 -3.042 1.00 0.00 C HETATM 503 CB DLE B 14 -9.381 1.987 -4.107 1.00 0.00 C HETATM 504 CG DLE B 14 -9.628 1.390 -5.492 1.00 0.00 C HETATM 505 CD1 DLE B 14 -11.009 1.819 -5.993 1.00 0.00 C HETATM 506 CD2 DLE B 14 -8.555 1.892 -6.461 1.00 0.00 C HETATM 507 C DLE B 14 -10.282 1.891 -1.780 1.00 0.00 C HETATM 508 O DLE B 14 -9.582 1.794 -0.792 1.00 0.00 O HETATM 0 HD23 DLE B 14 -8.599 2.979 -6.521 1.00 0.00 H new HETATM 0 HD22 DLE B 14 -7.571 1.588 -6.104 1.00 0.00 H new HETATM 0 HD21 DLE B 14 -8.730 1.467 -7.449 1.00 0.00 H new HETATM 0 HD13 DLE B 14 -11.773 1.463 -5.302 1.00 0.00 H new HETATM 0 HD12 DLE B 14 -11.053 2.906 -6.053 1.00 0.00 H new HETATM 0 HD11 DLE B 14 -11.186 1.394 -6.981 1.00 0.00 H new HETATM 0 HG DLE B 14 -9.585 0.302 -5.433 1.00 0.00 H new HETATM 0 HB3 DLE B 14 -9.819 2.983 -4.045 1.00 0.00 H new HETATM 0 HB2 DLE B 14 -8.311 2.098 -3.932 1.00 0.00 H new HETATM 0 HA DLE B 14 -10.929 0.653 -3.415 1.00 0.00 H new HETATM 0 H DLE B 14 -8.148 -0.082 -3.205 1.00 0.00 H new ATOM 520 N TRP B 15 -11.306 2.701 -1.809 1.00 0.00 N ATOM 521 CA TRP B 15 -11.641 3.526 -0.615 1.00 0.00 C ATOM 522 C TRP B 15 -12.641 2.773 0.263 1.00 0.00 C ATOM 523 O TRP B 15 -13.177 1.753 -0.125 1.00 0.00 O ATOM 524 CB TRP B 15 -12.255 4.852 -1.066 1.00 0.00 C ATOM 525 CG TRP B 15 -11.330 5.973 -0.718 1.00 0.00 C ATOM 526 CD1 TRP B 15 -11.376 6.693 0.426 1.00 0.00 C ATOM 527 CD2 TRP B 15 -10.225 6.515 -1.498 1.00 0.00 C ATOM 528 NE1 TRP B 15 -10.370 7.642 0.400 1.00 0.00 N ATOM 529 CE2 TRP B 15 -9.633 7.572 -0.766 1.00 0.00 C ATOM 530 CE3 TRP B 15 -9.683 6.194 -2.754 1.00 0.00 C ATOM 531 CZ2 TRP B 15 -8.543 8.285 -1.265 1.00 0.00 C ATOM 532 CZ3 TRP B 15 -8.587 6.910 -3.261 1.00 0.00 C ATOM 533 CH2 TRP B 15 -8.017 7.954 -2.517 1.00 0.00 C ATOM 0 H TRP B 15 -11.925 2.826 -2.610 1.00 0.00 H new ATOM 0 HA TRP B 15 -10.733 3.722 -0.044 1.00 0.00 H new ATOM 0 HB2 TRP B 15 -12.435 4.835 -2.141 1.00 0.00 H new ATOM 0 HB3 TRP B 15 -13.221 5.000 -0.584 1.00 0.00 H new ATOM 0 HD1 TRP B 15 -12.083 6.550 1.229 1.00 0.00 H new ATOM 0 HE1 TRP B 15 -10.194 8.311 1.150 1.00 0.00 H new ATOM 0 HE3 TRP B 15 -10.113 5.390 -3.334 1.00 0.00 H new ATOM 0 HZ2 TRP B 15 -8.108 9.088 -0.688 1.00 0.00 H new ATOM 0 HZ3 TRP B 15 -8.181 6.656 -4.229 1.00 0.00 H new ATOM 0 HH2 TRP B 15 -7.173 8.501 -2.911 1.00 0.00 H new HETATM 544 CA ETA B 16 -13.862 2.574 2.346 1.00 0.00 C HETATM 545 N ETA B 16 -12.895 3.264 1.444 1.00 0.00 N HETATM 546 CB ETA B 16 -13.911 3.293 3.695 1.00 0.00 C HETATM 547 O ETA B 16 -13.361 4.596 3.556 1.00 0.00 O HETATM 0 HO ETA B 16 -13.393 5.059 4.419 1.00 0.00 H new HETATM 0 HN1 ETA B 16 -12.390 4.087 1.772 1.00 0.00 H new HETATM 0 HB2 ETA B 16 -14.940 3.357 4.048 1.00 0.00 H new HETATM 0 HB1 ETA B 16 -13.352 2.728 4.441 1.00 0.00 H new HETATM 0 HA2 ETA B 16 -14.853 2.563 1.893 1.00 0.00 H new HETATM 0 HA1 ETA B 16 -13.565 1.535 2.487 1.00 0.00 H new TER 554 ETA B 16