USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 280 hydrogens (156 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 4 DLE H2 : A 4 DLE N : A 3 ALA C :(H bumps) USER MOD NoAdj-H: A 6 DVA H2 : A 6 DVA N : A 5 ALA C :(H bumps) USER MOD NoAdj-H: A 6 DVA H : A 6 DVA N : A 5 ALA C :(H bumps) USER MOD NoAdj-H: A 8 DVA H2 : A 8 DVA N : A 7 VAL C :(H bumps) USER MOD NoAdj-H: A 8 DVA H : A 8 DVA N : A 7 VAL C :(H bumps) USER MOD NoAdj-H: A 10 DLE H2 : A 10 DLE N : A 9 TRP C :(H bumps) USER MOD NoAdj-H: A 10 DLE H : A 10 DLE N : A 9 TRP C :(H bumps) USER MOD NoAdj-H: A 12 DLE H2 : A 12 DLE N : A 11 TRP C :(H bumps) USER MOD NoAdj-H: A 12 DLE H : A 12 DLE N : A 11 TRP C :(H bumps) USER MOD NoAdj-H: A 14 DLE H2 : A 14 DLE N : A 13 TRP C :(H bumps) USER MOD NoAdj-H: A 16 ETA HN2 : A 16 ETA N : A 15 TRP C :(H bumps) USER MOD NoAdj-H: B 4 DLE H2 : B 4 DLE N : B 3 ALA C :(H bumps) USER MOD NoAdj-H: B 6 DVA H2 : B 6 DVA N : B 5 ALA C :(H bumps) USER MOD NoAdj-H: B 6 DVA H : B 6 DVA N : B 5 ALA C :(H bumps) USER MOD NoAdj-H: B 8 DVA H2 : B 8 DVA N : B 7 VAL C :(H bumps) USER MOD NoAdj-H: B 8 DVA H : B 8 DVA N : B 7 VAL C :(H bumps) USER MOD NoAdj-H: B 10 DLE H2 : B 10 DLE N : B 9 TRP C :(H bumps) USER MOD NoAdj-H: B 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 14.496 2.583 -2.203 1.00 0.00 C HETATM 2 N FVA A 1 13.693 3.793 -4.202 1.00 0.00 N HETATM 3 O FVA A 1 15.425 2.100 -1.586 1.00 0.00 O HETATM 4 CA FVA A 1 14.500 2.628 -3.732 1.00 0.00 C HETATM 5 CB FVA A 1 15.940 2.763 -4.234 1.00 0.00 C HETATM 6 CG1 FVA A 1 16.679 1.439 -4.023 1.00 0.00 C HETATM 7 CG2 FVA A 1 15.930 3.109 -5.724 1.00 0.00 C HETATM 14 O1 FVA A 1 14.386 5.848 -4.490 1.00 0.00 O HETATM 16 CN FVA A 1 14.209 4.904 -3.747 1.00 0.00 C HETATM 0 HG23 FVA A 1 15.425 2.318 -6.278 1.00 0.00 H new HETATM 0 HG22 FVA A 1 15.403 4.051 -5.875 1.00 0.00 H new HETATM 0 HG21 FVA A 1 16.955 3.205 -6.082 1.00 0.00 H new HETATM 0 HG13 FVA A 1 16.686 1.191 -2.962 1.00 0.00 H new HETATM 0 HG12 FVA A 1 16.174 0.648 -4.577 1.00 0.00 H new HETATM 0 HG11 FVA A 1 17.704 1.534 -4.380 1.00 0.00 H new HETATM 0 HN FVA A 1 14.482 4.984 -2.695 1.00 0.00 H new HETATM 0 HB FVA A 1 16.446 3.554 -3.681 1.00 0.00 H new HETATM 0 HA FVA A 1 14.064 1.709 -4.123 1.00 0.00 H new HETATM 0 H FVA A 1 12.862 3.731 -4.791 1.00 0.00 H new ATOM 20 N GLY A 2 13.459 3.078 -1.585 1.00 0.00 N ATOM 21 CA GLY A 2 13.400 3.053 -0.096 1.00 0.00 C ATOM 22 C GLY A 2 13.448 1.602 0.379 1.00 0.00 C ATOM 23 O GLY A 2 14.384 0.881 0.100 1.00 0.00 O ATOM 0 H GLY A 2 12.651 3.498 -2.045 1.00 0.00 H new ATOM 0 HA2 GLY A 2 14.235 3.614 0.323 1.00 0.00 H new ATOM 0 HA3 GLY A 2 12.486 3.533 0.253 1.00 0.00 H new ATOM 27 N ALA A 3 12.446 1.159 1.087 1.00 0.00 N ATOM 28 CA ALA A 3 12.451 -0.250 1.559 1.00 0.00 C ATOM 29 C ALA A 3 11.024 -0.801 1.562 1.00 0.00 C ATOM 30 O ALA A 3 10.059 -0.065 1.485 1.00 0.00 O ATOM 31 CB ALA A 3 13.029 -0.323 2.975 1.00 0.00 C ATOM 0 H ALA A 3 11.630 1.709 1.357 1.00 0.00 H new ATOM 0 HA ALA A 3 13.068 -0.846 0.887 1.00 0.00 H new ATOM 0 HB1 ALA A 3 13.030 -1.359 3.315 1.00 0.00 H new ATOM 0 HB2 ALA A 3 14.050 0.058 2.971 1.00 0.00 H new ATOM 0 HB3 ALA A 3 12.419 0.279 3.648 1.00 0.00 H new HETATM 37 N DLE A 4 10.887 -2.093 1.668 1.00 0.00 N HETATM 38 CA DLE A 4 9.533 -2.701 1.695 1.00 0.00 C HETATM 39 CB DLE A 4 9.518 -3.803 2.737 1.00 0.00 C HETATM 40 CG DLE A 4 9.708 -3.177 4.114 1.00 0.00 C HETATM 41 CD1 DLE A 4 9.382 -4.202 5.202 1.00 0.00 C HETATM 42 CD2 DLE A 4 11.156 -2.718 4.255 1.00 0.00 C HETATM 43 C DLE A 4 9.177 -3.299 0.332 1.00 0.00 C HETATM 44 O DLE A 4 9.796 -4.236 -0.130 1.00 0.00 O HETATM 0 HD23 DLE A 4 11.821 -3.574 4.146 1.00 0.00 H new HETATM 0 HD22 DLE A 4 11.381 -1.983 3.483 1.00 0.00 H new HETATM 0 HD21 DLE A 4 11.301 -2.269 5.237 1.00 0.00 H new HETATM 0 HD13 DLE A 4 8.348 -4.529 5.096 1.00 0.00 H new HETATM 0 HD12 DLE A 4 10.046 -5.061 5.103 1.00 0.00 H new HETATM 0 HD11 DLE A 4 9.520 -3.748 6.183 1.00 0.00 H new HETATM 0 HG DLE A 4 9.039 -2.324 4.223 1.00 0.00 H new HETATM 0 HB3 DLE A 4 8.575 -4.348 2.697 1.00 0.00 H new HETATM 0 HB2 DLE A 4 10.311 -4.523 2.537 1.00 0.00 H new HETATM 0 HA DLE A 4 8.803 -1.929 1.937 1.00 0.00 H new HETATM 0 H DLE A 4 11.614 -2.440 2.294 1.00 0.00 H new ATOM 56 N ALA A 5 8.171 -2.773 -0.304 1.00 0.00 N ATOM 57 CA ALA A 5 7.748 -3.307 -1.629 1.00 0.00 C ATOM 58 C ALA A 5 6.539 -2.511 -2.118 1.00 0.00 C ATOM 59 O ALA A 5 5.446 -3.028 -2.242 1.00 0.00 O ATOM 60 CB ALA A 5 7.362 -4.780 -1.487 1.00 0.00 C ATOM 0 H ALA A 5 7.617 -1.988 0.039 1.00 0.00 H new ATOM 0 HA ALA A 5 8.567 -3.217 -2.343 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.053 -5.170 -2.457 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.219 -5.347 -1.124 1.00 0.00 H new ATOM 0 HB3 ALA A 5 6.539 -4.874 -0.779 1.00 0.00 H new HETATM 66 N DVA A 6 6.721 -1.249 -2.378 1.00 0.00 N HETATM 67 CA DVA A 6 5.581 -0.409 -2.838 1.00 0.00 C HETATM 68 CB DVA A 6 5.833 0.049 -4.266 1.00 0.00 C HETATM 69 CG1 DVA A 6 6.462 -1.091 -5.069 1.00 0.00 C HETATM 70 CG2 DVA A 6 4.508 0.464 -4.914 1.00 0.00 C HETATM 71 C DVA A 6 5.480 0.812 -1.919 1.00 0.00 C HETATM 72 O DVA A 6 6.459 1.485 -1.681 1.00 0.00 O HETATM 0 HG23 DVA A 6 3.825 -0.385 -4.921 1.00 0.00 H new HETATM 0 HG22 DVA A 6 4.065 1.281 -4.345 1.00 0.00 H new HETATM 0 HG21 DVA A 6 4.690 0.792 -5.937 1.00 0.00 H new HETATM 0 HG13 DVA A 6 7.407 -1.381 -4.610 1.00 0.00 H new HETATM 0 HG12 DVA A 6 5.786 -1.946 -5.078 1.00 0.00 H new HETATM 0 HG11 DVA A 6 6.641 -0.760 -6.092 1.00 0.00 H new HETATM 0 HB DVA A 6 6.513 0.901 -4.256 1.00 0.00 H new HETATM 0 HA DVA A 6 4.654 -0.981 -2.806 1.00 0.00 H new ATOM 82 N VAL A 7 4.324 1.110 -1.384 1.00 0.00 N ATOM 83 CA VAL A 7 4.227 2.277 -0.473 1.00 0.00 C ATOM 84 C VAL A 7 2.999 2.148 0.433 1.00 0.00 C ATOM 85 O VAL A 7 2.090 2.952 0.392 1.00 0.00 O ATOM 86 CB VAL A 7 4.141 3.585 -1.269 1.00 0.00 C ATOM 87 CG1 VAL A 7 4.919 4.677 -0.532 1.00 0.00 C ATOM 88 CG2 VAL A 7 4.741 3.395 -2.665 1.00 0.00 C ATOM 0 H VAL A 7 3.455 0.599 -1.539 1.00 0.00 H new ATOM 0 HA VAL A 7 5.127 2.297 0.142 1.00 0.00 H new ATOM 0 HB VAL A 7 3.094 3.873 -1.367 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.860 5.609 -1.095 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.489 4.824 0.459 1.00 0.00 H new ATOM 0 HG13 VAL A 7 5.962 4.377 -0.434 1.00 0.00 H new ATOM 0 HG21 VAL A 7 4.674 4.331 -3.220 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.787 3.101 -2.575 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.190 2.618 -3.195 1.00 0.00 H new HETATM 98 N DVA A 8 3.013 1.170 1.288 1.00 0.00 N HETATM 99 CA DVA A 8 1.903 0.983 2.275 1.00 0.00 C HETATM 100 CB DVA A 8 2.466 1.383 3.629 1.00 0.00 C HETATM 101 CG1 DVA A 8 2.840 2.863 3.617 1.00 0.00 C HETATM 102 CG2 DVA A 8 1.438 1.112 4.726 1.00 0.00 C HETATM 103 C DVA A 8 1.440 -0.484 2.376 1.00 0.00 C HETATM 104 O DVA A 8 2.118 -1.312 2.950 1.00 0.00 O HETATM 0 HG23 DVA A 8 0.535 1.690 4.529 1.00 0.00 H new HETATM 0 HG22 DVA A 8 1.193 0.050 4.741 1.00 0.00 H new HETATM 0 HG21 DVA A 8 1.852 1.402 5.692 1.00 0.00 H new HETATM 0 HG13 DVA A 8 3.591 3.042 2.848 1.00 0.00 H new HETATM 0 HG12 DVA A 8 1.953 3.461 3.405 1.00 0.00 H new HETATM 0 HG11 DVA A 8 3.243 3.144 4.590 1.00 0.00 H new HETATM 0 HB DVA A 8 3.359 0.791 3.831 1.00 0.00 H new HETATM 0 HA DVA A 8 1.046 1.578 1.961 1.00 0.00 H new ATOM 114 N TRP A 9 0.274 -0.816 1.881 1.00 0.00 N ATOM 115 CA TRP A 9 -0.196 -2.231 2.022 1.00 0.00 C ATOM 116 C TRP A 9 -1.358 -2.520 1.075 1.00 0.00 C ATOM 117 O TRP A 9 -2.476 -2.689 1.505 1.00 0.00 O ATOM 118 CB TRP A 9 -0.690 -2.451 3.455 1.00 0.00 C ATOM 119 CG TRP A 9 -0.894 -3.910 3.699 1.00 0.00 C ATOM 120 CD1 TRP A 9 -2.061 -4.469 4.089 1.00 0.00 C ATOM 121 CD2 TRP A 9 0.065 -5.001 3.584 1.00 0.00 C ATOM 122 NE1 TRP A 9 -1.882 -5.833 4.219 1.00 0.00 N ATOM 123 CE2 TRP A 9 -0.589 -6.211 3.919 1.00 0.00 C ATOM 124 CE3 TRP A 9 1.423 -5.060 3.224 1.00 0.00 C ATOM 125 CZ2 TRP A 9 0.081 -7.434 3.898 1.00 0.00 C ATOM 126 CZ3 TRP A 9 2.100 -6.290 3.201 1.00 0.00 C ATOM 127 CH2 TRP A 9 1.430 -7.475 3.538 1.00 0.00 C ATOM 0 H TRP A 9 -0.363 -0.184 1.395 1.00 0.00 H new ATOM 0 HA TRP A 9 0.637 -2.893 1.783 1.00 0.00 H new ATOM 0 HB2 TRP A 9 0.034 -2.052 4.165 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -1.624 -1.912 3.615 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -2.983 -3.937 4.270 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.616 -6.482 4.502 1.00 0.00 H new ATOM 0 HE3 TRP A 9 1.949 -4.153 2.963 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -0.440 -8.344 4.158 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 3.143 -6.324 2.922 1.00 0.00 H new ATOM 0 HH2 TRP A 9 1.956 -8.418 3.519 1.00 0.00 H new HETATM 138 N DLE A 10 -1.123 -2.588 -0.201 1.00 0.00 N HETATM 139 CA DLE A 10 -2.253 -2.871 -1.126 1.00 0.00 C HETATM 140 CB DLE A 10 -2.048 -4.216 -1.838 1.00 0.00 C HETATM 141 CG DLE A 10 -0.589 -4.384 -2.260 1.00 0.00 C HETATM 142 CD1 DLE A 10 -0.265 -5.873 -2.390 1.00 0.00 C HETATM 143 CD2 DLE A 10 -0.373 -3.700 -3.609 1.00 0.00 C HETATM 144 C DLE A 10 -2.360 -1.741 -2.146 1.00 0.00 C HETATM 145 O DLE A 10 -1.443 -1.473 -2.897 1.00 0.00 O HETATM 0 HD23 DLE A 10 -1.024 -4.155 -4.356 1.00 0.00 H new HETATM 0 HD22 DLE A 10 -0.608 -2.639 -3.521 1.00 0.00 H new HETATM 0 HD21 DLE A 10 0.667 -3.817 -3.914 1.00 0.00 H new HETATM 0 HD13 DLE A 10 -0.425 -6.365 -1.431 1.00 0.00 H new HETATM 0 HD12 DLE A 10 -0.915 -6.322 -3.141 1.00 0.00 H new HETATM 0 HD11 DLE A 10 0.776 -5.994 -2.691 1.00 0.00 H new HETATM 0 HG DLE A 10 0.062 -3.934 -1.511 1.00 0.00 H new HETATM 0 HB3 DLE A 10 -2.337 -5.032 -1.176 1.00 0.00 H new HETATM 0 HB2 DLE A 10 -2.694 -4.272 -2.714 1.00 0.00 H new HETATM 0 HA DLE A 10 -3.178 -2.933 -0.553 1.00 0.00 H new ATOM 157 N TRP A 11 -3.472 -1.061 -2.158 1.00 0.00 N ATOM 158 CA TRP A 11 -3.652 0.070 -3.098 1.00 0.00 C ATOM 159 C TRP A 11 -5.054 0.647 -2.908 1.00 0.00 C ATOM 160 O TRP A 11 -6.047 0.024 -3.225 1.00 0.00 O ATOM 161 CB TRP A 11 -3.464 -0.396 -4.538 1.00 0.00 C ATOM 162 CG TRP A 11 -3.326 0.810 -5.408 1.00 0.00 C ATOM 163 CD1 TRP A 11 -4.333 1.642 -5.724 1.00 0.00 C ATOM 164 CD2 TRP A 11 -2.138 1.341 -6.054 1.00 0.00 C ATOM 165 NE1 TRP A 11 -3.849 2.646 -6.542 1.00 0.00 N ATOM 166 CE2 TRP A 11 -2.499 2.504 -6.774 1.00 0.00 C ATOM 167 CE3 TRP A 11 -0.799 0.929 -6.092 1.00 0.00 C ATOM 168 CZ2 TRP A 11 -1.565 3.231 -7.505 1.00 0.00 C ATOM 169 CZ3 TRP A 11 0.151 1.659 -6.826 1.00 0.00 C ATOM 170 CH2 TRP A 11 -0.232 2.809 -7.533 1.00 0.00 C ATOM 0 H TRP A 11 -4.269 -1.246 -1.549 1.00 0.00 H new ATOM 0 HA TRP A 11 -2.905 0.837 -2.892 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -2.579 -1.027 -4.620 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.315 -0.998 -4.856 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -5.356 1.542 -5.392 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.421 3.398 -6.926 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.495 0.044 -5.553 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.867 4.115 -8.047 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 1.181 1.334 -6.846 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.501 3.367 -8.097 1.00 0.00 H new HETATM 181 N DLE A 12 -5.130 1.827 -2.375 1.00 0.00 N HETATM 182 CA DLE A 12 -6.452 2.467 -2.129 1.00 0.00 C HETATM 183 CB DLE A 12 -6.505 3.856 -2.786 1.00 0.00 C HETATM 184 CG DLE A 12 -5.683 3.876 -4.081 1.00 0.00 C HETATM 185 CD1 DLE A 12 -6.591 3.566 -5.272 1.00 0.00 C HETATM 186 CD2 DLE A 12 -5.070 5.265 -4.264 1.00 0.00 C HETATM 187 C DLE A 12 -6.637 2.623 -0.616 1.00 0.00 C HETATM 188 O DLE A 12 -5.845 2.135 0.166 1.00 0.00 O HETATM 0 HD23 DLE A 12 -5.865 6.009 -4.323 1.00 0.00 H new HETATM 0 HD22 DLE A 12 -4.423 5.492 -3.416 1.00 0.00 H new HETATM 0 HD21 DLE A 12 -4.484 5.286 -5.183 1.00 0.00 H new HETATM 0 HD13 DLE A 12 -7.037 2.580 -5.142 1.00 0.00 H new HETATM 0 HD12 DLE A 12 -7.380 4.316 -5.333 1.00 0.00 H new HETATM 0 HD11 DLE A 12 -6.004 3.581 -6.190 1.00 0.00 H new HETATM 0 HG DLE A 12 -4.894 3.126 -4.022 1.00 0.00 H new HETATM 0 HB3 DLE A 12 -7.540 4.122 -3.002 1.00 0.00 H new HETATM 0 HB2 DLE A 12 -6.121 4.606 -2.094 1.00 0.00 H new HETATM 0 HA DLE A 12 -7.241 1.847 -2.554 1.00 0.00 H new ATOM 200 N TRP A 13 -7.665 3.306 -0.195 1.00 0.00 N ATOM 201 CA TRP A 13 -7.877 3.495 1.269 1.00 0.00 C ATOM 202 C TRP A 13 -9.026 2.606 1.754 1.00 0.00 C ATOM 203 O TRP A 13 -10.133 2.680 1.260 1.00 0.00 O ATOM 204 CB TRP A 13 -8.214 4.962 1.545 1.00 0.00 C ATOM 205 CG TRP A 13 -8.219 5.205 3.020 1.00 0.00 C ATOM 206 CD1 TRP A 13 -9.280 5.008 3.835 1.00 0.00 C ATOM 207 CD2 TRP A 13 -7.136 5.686 3.868 1.00 0.00 C ATOM 208 NE1 TRP A 13 -8.918 5.337 5.129 1.00 0.00 N ATOM 209 CE2 TRP A 13 -7.606 5.761 5.200 1.00 0.00 C ATOM 210 CE3 TRP A 13 -5.803 6.062 3.614 1.00 0.00 C ATOM 211 CZ2 TRP A 13 -6.786 6.193 6.243 1.00 0.00 C ATOM 212 CZ3 TRP A 13 -4.975 6.497 4.662 1.00 0.00 C ATOM 213 CH2 TRP A 13 -5.466 6.561 5.973 1.00 0.00 C ATOM 0 H TRP A 13 -8.365 3.740 -0.797 1.00 0.00 H new ATOM 0 HA TRP A 13 -6.967 3.219 1.802 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -7.484 5.611 1.062 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -9.188 5.208 1.122 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -10.252 4.652 3.526 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -9.544 5.274 5.932 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -5.415 6.016 2.607 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -7.169 6.242 7.252 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.954 6.784 4.456 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -4.824 6.895 6.775 1.00 0.00 H new HETATM 224 N DLE A 14 -8.770 1.770 2.725 1.00 0.00 N HETATM 225 CA DLE A 14 -9.844 0.880 3.255 1.00 0.00 C HETATM 226 CB DLE A 14 -9.274 0.009 4.376 1.00 0.00 C HETATM 227 CG DLE A 14 -9.425 0.735 5.714 1.00 0.00 C HETATM 228 CD1 DLE A 14 -10.898 1.072 5.951 1.00 0.00 C HETATM 229 CD2 DLE A 14 -8.922 -0.170 6.840 1.00 0.00 C HETATM 230 C DLE A 14 -10.379 -0.019 2.139 1.00 0.00 C HETATM 231 O DLE A 14 -9.859 -0.045 1.041 1.00 0.00 O HETATM 0 HD23 DLE A 14 -9.507 -1.090 6.856 1.00 0.00 H new HETATM 0 HD22 DLE A 14 -7.872 -0.410 6.672 1.00 0.00 H new HETATM 0 HD21 DLE A 14 -9.028 0.344 7.795 1.00 0.00 H new HETATM 0 HD13 DLE A 14 -11.258 1.715 5.148 1.00 0.00 H new HETATM 0 HD12 DLE A 14 -11.483 0.153 5.970 1.00 0.00 H new HETATM 0 HD11 DLE A 14 -11.004 1.589 6.905 1.00 0.00 H new HETATM 0 HG DLE A 14 -8.842 1.656 5.696 1.00 0.00 H new HETATM 0 HB3 DLE A 14 -9.796 -0.948 4.408 1.00 0.00 H new HETATM 0 HB2 DLE A 14 -8.223 -0.207 4.184 1.00 0.00 H new HETATM 0 HA DLE A 14 -10.658 1.494 3.641 1.00 0.00 H new HETATM 0 H DLE A 14 -7.830 1.726 3.120 1.00 0.00 H new ATOM 243 N TRP A 15 -11.418 -0.760 2.418 1.00 0.00 N ATOM 244 CA TRP A 15 -11.996 -1.664 1.383 1.00 0.00 C ATOM 245 C TRP A 15 -13.032 -0.897 0.558 1.00 0.00 C ATOM 246 O TRP A 15 -13.764 -0.075 1.073 1.00 0.00 O ATOM 247 CB TRP A 15 -12.670 -2.856 2.066 1.00 0.00 C ATOM 248 CG TRP A 15 -11.935 -4.112 1.722 1.00 0.00 C ATOM 249 CD1 TRP A 15 -12.143 -4.853 0.610 1.00 0.00 C ATOM 250 CD2 TRP A 15 -10.881 -4.785 2.472 1.00 0.00 C ATOM 251 NE1 TRP A 15 -11.284 -5.938 0.628 1.00 0.00 N ATOM 252 CE2 TRP A 15 -10.487 -5.940 1.755 1.00 0.00 C ATOM 253 CE3 TRP A 15 -10.235 -4.510 3.691 1.00 0.00 C ATOM 254 CZ2 TRP A 15 -9.487 -6.792 2.230 1.00 0.00 C ATOM 255 CZ3 TRP A 15 -9.229 -5.366 4.172 1.00 0.00 C ATOM 256 CH2 TRP A 15 -8.857 -6.503 3.443 1.00 0.00 C ATOM 0 H TRP A 15 -11.892 -0.778 3.321 1.00 0.00 H new ATOM 0 HA TRP A 15 -11.202 -2.022 0.728 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -12.679 -2.712 3.146 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -13.709 -2.932 1.746 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -12.862 -4.634 -0.165 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -11.245 -6.649 -0.102 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -10.514 -3.636 4.261 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -9.203 -7.667 1.664 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -8.740 -5.146 5.109 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -8.083 -7.156 3.819 1.00 0.00 H new HETATM 267 CA ETA A 16 -14.091 -0.442 -1.573 1.00 0.00 C HETATM 268 N ETA A 16 -13.101 -1.157 -0.719 1.00 0.00 N HETATM 269 CB ETA A 16 -13.532 -0.291 -2.988 1.00 0.00 C HETATM 270 O ETA A 16 -14.608 -0.124 -3.904 1.00 0.00 O HETATM 0 HO ETA A 16 -14.252 -0.025 -4.812 1.00 0.00 H new HETATM 0 HN1 ETA A 16 -12.211 -1.460 -1.114 1.00 0.00 H new HETATM 0 HB2 ETA A 16 -12.861 0.567 -3.037 1.00 0.00 H new HETATM 0 HB1 ETA A 16 -12.945 -1.170 -3.255 1.00 0.00 H new HETATM 0 HA2 ETA A 16 -15.030 -0.994 -1.599 1.00 0.00 H new HETATM 0 HA1 ETA A 16 -14.310 0.539 -1.151 1.00 0.00 H new TER 277 ETA A 16 HETATM 278 C FVA B 1 14.025 -4.508 2.321 1.00 0.00 C HETATM 279 N FVA B 1 13.723 -5.848 4.370 1.00 0.00 N HETATM 280 O FVA B 1 14.981 -4.231 1.624 1.00 0.00 O HETATM 281 CA FVA B 1 14.135 -4.515 3.845 1.00 0.00 C HETATM 282 CB FVA B 1 15.582 -4.231 4.249 1.00 0.00 C HETATM 283 CG1 FVA B 1 16.021 -2.892 3.655 1.00 0.00 C HETATM 284 CG2 FVA B 1 15.683 -4.170 5.775 1.00 0.00 C HETATM 291 O1 FVA B 1 11.715 -6.556 3.869 1.00 0.00 O HETATM 293 CN FVA B 1 12.433 -5.861 4.561 1.00 0.00 C HETATM 0 HG23 FVA B 1 15.038 -3.375 6.151 1.00 0.00 H new HETATM 0 HG22 FVA B 1 15.368 -5.124 6.199 1.00 0.00 H new HETATM 0 HG21 FVA B 1 16.714 -3.968 6.064 1.00 0.00 H new HETATM 0 HG13 FVA B 1 15.948 -2.935 2.568 1.00 0.00 H new HETATM 0 HG12 FVA B 1 15.376 -2.098 4.031 1.00 0.00 H new HETATM 0 HG11 FVA B 1 17.052 -2.687 3.942 1.00 0.00 H new HETATM 0 HN FVA B 1 11.996 -5.245 5.346 1.00 0.00 H new HETATM 0 HB FVA B 1 16.228 -5.025 3.874 1.00 0.00 H new HETATM 0 HA FVA B 1 13.483 -3.747 4.261 1.00 0.00 H new HETATM 0 H FVA B 1 14.353 -6.629 4.552 1.00 0.00 H new ATOM 297 N GLY B 2 12.867 -4.801 1.794 1.00 0.00 N ATOM 298 CA GLY B 2 12.703 -4.798 0.313 1.00 0.00 C ATOM 299 C GLY B 2 12.974 -3.388 -0.208 1.00 0.00 C ATOM 300 O GLY B 2 13.944 -2.756 0.163 1.00 0.00 O ATOM 0 H GLY B 2 12.029 -5.042 2.324 1.00 0.00 H new ATOM 0 HA2 GLY B 2 13.391 -5.508 -0.145 1.00 0.00 H new ATOM 0 HA3 GLY B 2 11.695 -5.113 0.044 1.00 0.00 H new ATOM 304 N ALA B 3 12.130 -2.876 -1.060 1.00 0.00 N ATOM 305 CA ALA B 3 12.364 -1.503 -1.578 1.00 0.00 C ATOM 306 C ALA B 3 11.044 -0.734 -1.640 1.00 0.00 C ATOM 307 O ALA B 3 9.974 -1.309 -1.698 1.00 0.00 O ATOM 308 CB ALA B 3 12.978 -1.576 -2.978 1.00 0.00 C ATOM 0 H ALA B 3 11.297 -3.345 -1.416 1.00 0.00 H new ATOM 0 HA ALA B 3 13.049 -0.985 -0.907 1.00 0.00 H new ATOM 0 HB1 ALA B 3 13.148 -0.567 -3.354 1.00 0.00 H new ATOM 0 HB2 ALA B 3 13.927 -2.111 -2.932 1.00 0.00 H new ATOM 0 HB3 ALA B 3 12.297 -2.103 -3.647 1.00 0.00 H new HETATM 314 N DLE B 4 11.117 0.570 -1.650 1.00 0.00 N HETATM 315 CA DLE B 4 9.883 1.389 -1.733 1.00 0.00 C HETATM 316 CB DLE B 4 10.076 2.448 -2.803 1.00 0.00 C HETATM 317 CG DLE B 4 10.237 1.753 -4.148 1.00 0.00 C HETATM 318 CD1 DLE B 4 10.115 2.776 -5.279 1.00 0.00 C HETATM 319 CD2 DLE B 4 11.607 1.083 -4.204 1.00 0.00 C HETATM 320 C DLE B 4 9.592 2.079 -0.398 1.00 0.00 C HETATM 321 O DLE B 4 10.347 2.909 0.065 1.00 0.00 O HETATM 0 HD23 DLE B 4 12.386 1.837 -4.086 1.00 0.00 H new HETATM 0 HD22 DLE B 4 11.687 0.350 -3.401 1.00 0.00 H new HETATM 0 HD21 DLE B 4 11.729 0.583 -5.165 1.00 0.00 H new HETATM 0 HD13 DLE B 4 9.135 3.252 -5.235 1.00 0.00 H new HETATM 0 HD12 DLE B 4 10.892 3.533 -5.170 1.00 0.00 H new HETATM 0 HD11 DLE B 4 10.231 2.273 -6.239 1.00 0.00 H new HETATM 0 HG DLE B 4 9.457 1.001 -4.266 1.00 0.00 H new HETATM 0 HB3 DLE B 4 9.221 3.124 -2.826 1.00 0.00 H new HETATM 0 HB2 DLE B 4 10.955 3.054 -2.582 1.00 0.00 H new HETATM 0 HA DLE B 4 9.043 0.738 -1.977 1.00 0.00 H new HETATM 0 H DLE B 4 11.907 0.775 -2.262 1.00 0.00 H new ATOM 333 N ALA B 5 8.490 1.748 0.208 1.00 0.00 N ATOM 334 CA ALA B 5 8.116 2.382 1.503 1.00 0.00 C ATOM 335 C ALA B 5 6.823 1.742 2.007 1.00 0.00 C ATOM 336 O ALA B 5 5.803 2.389 2.139 1.00 0.00 O ATOM 337 CB ALA B 5 7.894 3.881 1.294 1.00 0.00 C ATOM 0 H ALA B 5 7.824 1.058 -0.141 1.00 0.00 H new ATOM 0 HA ALA B 5 8.913 2.236 2.232 1.00 0.00 H new ATOM 0 HB1 ALA B 5 7.620 4.344 2.242 1.00 0.00 H new ATOM 0 HB2 ALA B 5 8.811 4.336 0.919 1.00 0.00 H new ATOM 0 HB3 ALA B 5 7.092 4.033 0.571 1.00 0.00 H new HETATM 343 N DVA B 6 6.860 0.470 2.274 1.00 0.00 N HETATM 344 CA DVA B 6 5.639 -0.234 2.756 1.00 0.00 C HETATM 345 CB DVA B 6 5.869 -0.706 4.183 1.00 0.00 C HETATM 346 CG1 DVA B 6 6.720 0.320 4.933 1.00 0.00 C HETATM 347 CG2 DVA B 6 4.525 -0.874 4.898 1.00 0.00 C HETATM 348 C DVA B 6 5.394 -1.446 1.849 1.00 0.00 C HETATM 349 O DVA B 6 6.278 -2.251 1.647 1.00 0.00 O HETATM 0 HG23 DVA B 6 4.000 0.081 4.915 1.00 0.00 H new HETATM 0 HG22 DVA B 6 3.921 -1.611 4.368 1.00 0.00 H new HETATM 0 HG21 DVA B 6 4.696 -1.212 5.920 1.00 0.00 H new HETATM 0 HG13 DVA B 6 7.681 0.433 4.430 1.00 0.00 H new HETATM 0 HG12 DVA B 6 6.203 1.280 4.948 1.00 0.00 H new HETATM 0 HG11 DVA B 6 6.883 -0.021 5.955 1.00 0.00 H new HETATM 0 HB DVA B 6 6.388 -1.664 4.162 1.00 0.00 H new HETATM 0 HA DVA B 6 4.777 0.433 2.731 1.00 0.00 H new ATOM 359 N VAL B 7 4.219 -1.594 1.287 1.00 0.00 N ATOM 360 CA VAL B 7 3.985 -2.757 0.392 1.00 0.00 C ATOM 361 C VAL B 7 2.772 -2.509 -0.517 1.00 0.00 C ATOM 362 O VAL B 7 1.803 -3.240 -0.495 1.00 0.00 O ATOM 363 CB VAL B 7 3.756 -4.039 1.205 1.00 0.00 C ATOM 364 CG1 VAL B 7 4.470 -5.206 0.521 1.00 0.00 C ATOM 365 CG2 VAL B 7 4.306 -3.875 2.624 1.00 0.00 C ATOM 0 H VAL B 7 3.425 -0.966 1.410 1.00 0.00 H new ATOM 0 HA VAL B 7 4.876 -2.881 -0.224 1.00 0.00 H new ATOM 0 HB VAL B 7 2.685 -4.236 1.260 1.00 0.00 H new ATOM 0 HG11 VAL B 7 4.309 -6.118 1.096 1.00 0.00 H new ATOM 0 HG12 VAL B 7 4.072 -5.337 -0.485 1.00 0.00 H new ATOM 0 HG13 VAL B 7 5.538 -4.996 0.464 1.00 0.00 H new ATOM 0 HG21 VAL B 7 4.136 -4.792 3.188 1.00 0.00 H new ATOM 0 HG22 VAL B 7 5.376 -3.670 2.578 1.00 0.00 H new ATOM 0 HG23 VAL B 7 3.798 -3.046 3.117 1.00 0.00 H new HETATM 375 N DVA B 8 2.859 -1.517 -1.354 1.00 0.00 N HETATM 376 CA DVA B 8 1.759 -1.235 -2.333 1.00 0.00 C HETATM 377 CB DVA B 8 2.275 -1.652 -3.702 1.00 0.00 C HETATM 378 CG1 DVA B 8 2.476 -3.164 -3.724 1.00 0.00 C HETATM 379 CG2 DVA B 8 1.282 -1.239 -4.786 1.00 0.00 C HETATM 380 C DVA B 8 1.392 0.260 -2.395 1.00 0.00 C HETATM 381 O DVA B 8 2.099 1.056 -2.983 1.00 0.00 O HETATM 0 HG23 DVA B 8 0.322 -1.722 -4.604 1.00 0.00 H new HETATM 0 HG22 DVA B 8 1.152 -0.157 -4.768 1.00 0.00 H new HETATM 0 HG21 DVA B 8 1.661 -1.542 -5.762 1.00 0.00 H new HETATM 0 HG13 DVA B 8 3.200 -3.446 -2.959 1.00 0.00 H new HETATM 0 HG12 DVA B 8 1.526 -3.660 -3.525 1.00 0.00 H new HETATM 0 HG11 DVA B 8 2.846 -3.468 -4.703 1.00 0.00 H new HETATM 0 HB DVA B 8 3.226 -1.157 -3.897 1.00 0.00 H new HETATM 0 HA DVA B 8 0.866 -1.779 -2.026 1.00 0.00 H new ATOM 391 N TRP B 9 0.271 0.648 -1.845 1.00 0.00 N ATOM 392 CA TRP B 9 -0.130 2.082 -1.924 1.00 0.00 C ATOM 393 C TRP B 9 -1.282 2.345 -0.955 1.00 0.00 C ATOM 394 O TRP B 9 -2.420 2.073 -1.258 1.00 0.00 O ATOM 395 CB TRP B 9 -0.611 2.397 -3.346 1.00 0.00 C ATOM 396 CG TRP B 9 -0.698 3.875 -3.531 1.00 0.00 C ATOM 397 CD1 TRP B 9 -1.830 4.545 -3.832 1.00 0.00 C ATOM 398 CD2 TRP B 9 0.359 4.875 -3.441 1.00 0.00 C ATOM 399 NE1 TRP B 9 -1.542 5.894 -3.926 1.00 0.00 N ATOM 400 CE2 TRP B 9 -0.205 6.148 -3.694 1.00 0.00 C ATOM 401 CE3 TRP B 9 1.735 4.802 -3.165 1.00 0.00 C ATOM 402 CZ2 TRP B 9 0.570 7.308 -3.673 1.00 0.00 C ATOM 403 CZ3 TRP B 9 2.519 5.968 -3.144 1.00 0.00 C ATOM 404 CH2 TRP B 9 1.937 7.218 -3.397 1.00 0.00 C ATOM 0 H TRP B 9 -0.379 0.039 -1.348 1.00 0.00 H new ATOM 0 HA TRP B 9 0.725 2.707 -1.667 1.00 0.00 H new ATOM 0 HB2 TRP B 9 0.076 1.969 -4.076 1.00 0.00 H new ATOM 0 HB3 TRP B 9 -1.586 1.941 -3.520 1.00 0.00 H new ATOM 0 HD1 TRP B 9 -2.803 4.100 -3.976 1.00 0.00 H new ATOM 0 HE1 TRP B 9 -2.233 6.613 -4.140 1.00 0.00 H new ATOM 0 HE3 TRP B 9 2.193 3.844 -2.968 1.00 0.00 H new ATOM 0 HZ2 TRP B 9 0.117 8.269 -3.869 1.00 0.00 H new ATOM 0 HZ3 TRP B 9 3.576 5.901 -2.932 1.00 0.00 H new ATOM 0 HH2 TRP B 9 2.545 8.111 -3.379 1.00 0.00 H new HETATM 415 N DLE B 10 -1.009 2.861 0.208 1.00 0.00 N HETATM 416 CA DLE B 10 -2.124 3.120 1.166 1.00 0.00 C HETATM 417 CB DLE B 10 -1.923 4.450 1.912 1.00 0.00 C HETATM 418 CG DLE B 10 -0.467 4.908 1.827 1.00 0.00 C HETATM 419 CD1 DLE B 10 -0.368 6.368 2.273 1.00 0.00 C HETATM 420 CD2 DLE B 10 0.397 4.042 2.740 1.00 0.00 C HETATM 421 C DLE B 10 -2.221 1.964 2.158 1.00 0.00 C HETATM 422 O DLE B 10 -1.275 1.628 2.842 1.00 0.00 O HETATM 0 HD23 DLE B 10 0.048 4.136 3.768 1.00 0.00 H new HETATM 0 HD22 DLE B 10 0.327 3.000 2.427 1.00 0.00 H new HETATM 0 HD21 DLE B 10 1.435 4.370 2.678 1.00 0.00 H new HETATM 0 HD13 DLE B 10 -0.984 6.990 1.623 1.00 0.00 H new HETATM 0 HD12 DLE B 10 -0.719 6.459 3.301 1.00 0.00 H new HETATM 0 HD11 DLE B 10 0.669 6.697 2.213 1.00 0.00 H new HETATM 0 HG DLE B 10 -0.117 4.813 0.799 1.00 0.00 H new HETATM 0 HB3 DLE B 10 -2.574 5.213 1.485 1.00 0.00 H new HETATM 0 HB2 DLE B 10 -2.211 4.333 2.957 1.00 0.00 H new HETATM 0 HA DLE B 10 -3.054 3.196 0.603 1.00 0.00 H new HETATM 0 H DLE B 10 -0.246 3.533 0.119 1.00 0.00 H new ATOM 434 N TRP B 11 -3.364 1.341 2.222 1.00 0.00 N ATOM 435 CA TRP B 11 -3.548 0.191 3.142 1.00 0.00 C ATOM 436 C TRP B 11 -4.978 -0.328 3.006 1.00 0.00 C ATOM 437 O TRP B 11 -5.922 0.273 3.478 1.00 0.00 O ATOM 438 CB TRP B 11 -3.287 0.618 4.584 1.00 0.00 C ATOM 439 CG TRP B 11 -3.255 -0.601 5.446 1.00 0.00 C ATOM 440 CD1 TRP B 11 -4.335 -1.330 5.792 1.00 0.00 C ATOM 441 CD2 TRP B 11 -2.110 -1.255 6.061 1.00 0.00 C ATOM 442 NE1 TRP B 11 -3.931 -2.383 6.592 1.00 0.00 N ATOM 443 CE2 TRP B 11 -2.567 -2.379 6.787 1.00 0.00 C ATOM 444 CE3 TRP B 11 -0.737 -0.979 6.062 1.00 0.00 C ATOM 445 CZ2 TRP B 11 -1.690 -3.202 7.489 1.00 0.00 C ATOM 446 CZ3 TRP B 11 0.155 -1.805 6.768 1.00 0.00 C ATOM 447 CH2 TRP B 11 -0.322 -2.914 7.482 1.00 0.00 C ATOM 0 H TRP B 11 -4.186 1.584 1.669 1.00 0.00 H new ATOM 0 HA TRP B 11 -2.841 -0.597 2.882 1.00 0.00 H new ATOM 0 HB2 TRP B 11 -2.341 1.155 4.654 1.00 0.00 H new ATOM 0 HB3 TRP B 11 -4.067 1.300 4.923 1.00 0.00 H new ATOM 0 HD1 TRP B 11 -5.352 -1.125 5.493 1.00 0.00 H new ATOM 0 HE1 TRP B 11 -4.564 -3.077 6.989 1.00 0.00 H new ATOM 0 HE3 TRP B 11 -0.361 -0.126 5.517 1.00 0.00 H new ATOM 0 HZ2 TRP B 11 -2.064 -4.056 8.034 1.00 0.00 H new ATOM 0 HZ3 TRP B 11 1.212 -1.585 6.761 1.00 0.00 H new ATOM 0 HH2 TRP B 11 0.366 -3.544 8.025 1.00 0.00 H new HETATM 458 N DLE B 12 -5.134 -1.438 2.350 1.00 0.00 N HETATM 459 CA DLE B 12 -6.490 -2.020 2.151 1.00 0.00 C HETATM 460 CB DLE B 12 -6.551 -3.420 2.776 1.00 0.00 C HETATM 461 CG DLE B 12 -5.765 -3.451 4.091 1.00 0.00 C HETATM 462 CD1 DLE B 12 -6.689 -3.078 5.251 1.00 0.00 C HETATM 463 CD2 DLE B 12 -5.210 -4.859 4.317 1.00 0.00 C HETATM 464 C DLE B 12 -6.764 -2.126 0.649 1.00 0.00 C HETATM 465 O DLE B 12 -5.853 -2.230 -0.150 1.00 0.00 O HETATM 0 HD23 DLE B 12 -6.034 -5.571 4.368 1.00 0.00 H new HETATM 0 HD22 DLE B 12 -4.550 -5.127 3.492 1.00 0.00 H new HETATM 0 HD21 DLE B 12 -4.650 -4.884 5.252 1.00 0.00 H new HETATM 0 HD13 DLE B 12 -7.087 -2.076 5.091 1.00 0.00 H new HETATM 0 HD12 DLE B 12 -7.512 -3.791 5.305 1.00 0.00 H new HETATM 0 HD11 DLE B 12 -6.128 -3.101 6.185 1.00 0.00 H new HETATM 0 HG DLE B 12 -4.943 -2.737 4.039 1.00 0.00 H new HETATM 0 HB3 DLE B 12 -7.589 -3.699 2.958 1.00 0.00 H new HETATM 0 HB2 DLE B 12 -6.141 -4.154 2.082 1.00 0.00 H new HETATM 0 HA DLE B 12 -7.236 -1.383 2.626 1.00 0.00 H new ATOM 477 N TRP B 13 -8.008 -2.104 0.252 1.00 0.00 N ATOM 478 CA TRP B 13 -8.322 -2.210 -1.201 1.00 0.00 C ATOM 479 C TRP B 13 -9.389 -1.180 -1.580 1.00 0.00 C ATOM 480 O TRP B 13 -10.432 -1.096 -0.964 1.00 0.00 O ATOM 481 CB TRP B 13 -8.839 -3.617 -1.509 1.00 0.00 C ATOM 482 CG TRP B 13 -9.112 -3.736 -2.973 1.00 0.00 C ATOM 483 CD1 TRP B 13 -10.287 -3.431 -3.570 1.00 0.00 C ATOM 484 CD2 TRP B 13 -8.218 -4.185 -4.032 1.00 0.00 C ATOM 485 NE1 TRP B 13 -10.170 -3.663 -4.930 1.00 0.00 N ATOM 486 CE2 TRP B 13 -8.914 -4.129 -5.263 1.00 0.00 C ATOM 487 CE3 TRP B 13 -6.884 -4.631 -4.045 1.00 0.00 C ATOM 488 CZ2 TRP B 13 -8.308 -4.501 -6.464 1.00 0.00 C ATOM 489 CZ3 TRP B 13 -6.270 -5.006 -5.252 1.00 0.00 C ATOM 490 CH2 TRP B 13 -6.981 -4.941 -6.459 1.00 0.00 C ATOM 0 H TRP B 13 -8.816 -2.018 0.868 1.00 0.00 H new ATOM 0 HA TRP B 13 -7.418 -2.018 -1.778 1.00 0.00 H new ATOM 0 HB2 TRP B 13 -8.104 -4.361 -1.203 1.00 0.00 H new ATOM 0 HB3 TRP B 13 -9.748 -3.815 -0.941 1.00 0.00 H new ATOM 0 HD1 TRP B 13 -11.171 -3.066 -3.068 1.00 0.00 H new ATOM 0 HE1 TRP B 13 -10.920 -3.508 -5.604 1.00 0.00 H new ATOM 0 HE3 TRP B 13 -6.328 -4.686 -3.121 1.00 0.00 H new ATOM 0 HZ2 TRP B 13 -8.860 -4.449 -7.391 1.00 0.00 H new ATOM 0 HZ3 TRP B 13 -5.245 -5.346 -5.250 1.00 0.00 H new ATOM 0 HH2 TRP B 13 -6.504 -5.231 -7.384 1.00 0.00 H new HETATM 501 N DLE B 14 -9.136 -0.398 -2.593 1.00 0.00 N HETATM 502 CA DLE B 14 -10.137 0.624 -3.016 1.00 0.00 C HETATM 503 CB DLE B 14 -9.632 1.344 -4.268 1.00 0.00 C HETATM 504 CG DLE B 14 -10.063 0.567 -5.513 1.00 0.00 C HETATM 505 CD1 DLE B 14 -11.377 1.140 -6.045 1.00 0.00 C HETATM 506 CD2 DLE B 14 -8.983 0.689 -6.589 1.00 0.00 C HETATM 507 C DLE B 14 -10.340 1.640 -1.892 1.00 0.00 C HETATM 508 O DLE B 14 -9.643 1.628 -0.896 1.00 0.00 O HETATM 0 HD23 DLE B 14 -8.843 1.739 -6.846 1.00 0.00 H new HETATM 0 HD22 DLE B 14 -8.046 0.280 -6.212 1.00 0.00 H new HETATM 0 HD21 DLE B 14 -9.289 0.135 -7.477 1.00 0.00 H new HETATM 0 HD13 DLE B 14 -12.148 1.054 -5.279 1.00 0.00 H new HETATM 0 HD12 DLE B 14 -11.238 2.190 -6.303 1.00 0.00 H new HETATM 0 HD11 DLE B 14 -11.683 0.586 -6.932 1.00 0.00 H new HETATM 0 HG DLE B 14 -10.203 -0.482 -5.254 1.00 0.00 H new HETATM 0 HB3 DLE B 14 -10.031 2.358 -4.303 1.00 0.00 H new HETATM 0 HB2 DLE B 14 -8.546 1.430 -4.238 1.00 0.00 H new HETATM 0 HA DLE B 14 -11.085 0.133 -3.235 1.00 0.00 H new HETATM 0 H DLE B 14 -8.275 -0.520 -3.127 1.00 0.00 H new ATOM 520 N TRP B 15 -11.288 2.523 -2.046 1.00 0.00 N ATOM 521 CA TRP B 15 -11.536 3.544 -0.989 1.00 0.00 C ATOM 522 C TRP B 15 -12.415 2.944 0.110 1.00 0.00 C ATOM 523 O TRP B 15 -12.636 1.750 0.159 1.00 0.00 O ATOM 524 CB TRP B 15 -12.245 4.753 -1.604 1.00 0.00 C ATOM 525 CG TRP B 15 -11.321 5.927 -1.600 1.00 0.00 C ATOM 526 CD1 TRP B 15 -11.292 6.889 -0.649 1.00 0.00 C ATOM 527 CD2 TRP B 15 -10.295 6.282 -2.572 1.00 0.00 C ATOM 528 NE1 TRP B 15 -10.313 7.810 -0.975 1.00 0.00 N ATOM 529 CE2 TRP B 15 -9.670 7.479 -2.151 1.00 0.00 C ATOM 530 CE3 TRP B 15 -9.850 5.686 -3.765 1.00 0.00 C ATOM 531 CZ2 TRP B 15 -8.640 8.065 -2.888 1.00 0.00 C ATOM 532 CZ3 TRP B 15 -8.814 6.273 -4.510 1.00 0.00 C ATOM 533 CH2 TRP B 15 -8.209 7.459 -4.072 1.00 0.00 C ATOM 0 H TRP B 15 -11.902 2.582 -2.858 1.00 0.00 H new ATOM 0 HA TRP B 15 -10.584 3.858 -0.560 1.00 0.00 H new ATOM 0 HB2 TRP B 15 -12.557 4.526 -2.623 1.00 0.00 H new ATOM 0 HB3 TRP B 15 -13.148 4.985 -1.039 1.00 0.00 H new ATOM 0 HD1 TRP B 15 -11.929 6.931 0.222 1.00 0.00 H new ATOM 0 HE1 TRP B 15 -10.093 8.633 -0.415 1.00 0.00 H new ATOM 0 HE3 TRP B 15 -10.308 4.771 -4.111 1.00 0.00 H new ATOM 0 HZ2 TRP B 15 -8.179 8.980 -2.546 1.00 0.00 H new ATOM 0 HZ3 TRP B 15 -8.482 5.808 -5.426 1.00 0.00 H new ATOM 0 HH2 TRP B 15 -7.411 7.904 -4.648 1.00 0.00 H new HETATM 544 CA ETA B 16 -13.779 3.241 2.090 1.00 0.00 C HETATM 545 N ETA B 16 -12.916 3.763 0.993 1.00 0.00 N HETATM 546 CB ETA B 16 -15.211 3.744 1.900 1.00 0.00 C HETATM 547 O ETA B 16 -15.262 4.593 0.760 1.00 0.00 O HETATM 0 HO ETA B 16 -16.178 4.916 0.634 1.00 0.00 H new HETATM 0 HB2 ETA B 16 -15.891 2.902 1.771 1.00 0.00 H new HETATM 0 HB1 ETA B 16 -15.539 4.286 2.787 1.00 0.00 H new HETATM 0 HA2 ETA B 16 -13.763 2.151 2.092 1.00 0.00 H new HETATM 0 HA1 ETA B 16 -13.393 3.567 3.056 1.00 0.00 H new TER 554 ETA B 16