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 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= 0.122 USER MOD Single : B 16 ETA O : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C FVA A 1 14.595 2.342 -2.550 1.00 0.00 C HETATM 2 N FVA A 1 14.242 3.570 -4.657 1.00 0.00 N HETATM 3 O FVA A 1 15.498 1.963 -1.831 1.00 0.00 O HETATM 4 CA FVA A 1 14.719 2.286 -4.074 1.00 0.00 C HETATM 5 CB FVA A 1 16.183 2.061 -4.459 1.00 0.00 C HETATM 6 CG1 FVA A 1 16.703 0.794 -3.777 1.00 0.00 C HETATM 7 CG2 FVA A 1 16.292 1.902 -5.976 1.00 0.00 C HETATM 14 O1 FVA A 1 14.161 3.769 -6.833 1.00 0.00 O HETATM 16 CN FVA A 1 13.671 3.343 -5.807 1.00 0.00 C HETATM 0 HG23 FVA A 1 15.697 1.047 -6.296 1.00 0.00 H new HETATM 0 HG22 FVA A 1 15.923 2.804 -6.464 1.00 0.00 H new HETATM 0 HG21 FVA A 1 17.334 1.742 -6.251 1.00 0.00 H new HETATM 0 HG13 FVA A 1 16.626 0.905 -2.695 1.00 0.00 H new HETATM 0 HG12 FVA A 1 16.109 -0.062 -4.097 1.00 0.00 H new HETATM 0 HG11 FVA A 1 17.746 0.635 -4.052 1.00 0.00 H new HETATM 0 HN FVA A 1 12.747 2.766 -5.848 1.00 0.00 H new HETATM 0 HB FVA A 1 16.777 2.916 -4.138 1.00 0.00 H new HETATM 0 HA FVA A 1 14.113 1.466 -4.459 1.00 0.00 H new HETATM 0 H FVA A 1 14.346 4.487 -4.223 1.00 0.00 H new ATOM 20 N GLY A 2 13.482 2.811 -2.053 1.00 0.00 N ATOM 21 CA GLY A 2 13.301 2.886 -0.576 1.00 0.00 C ATOM 22 C GLY A 2 13.377 1.474 0.006 1.00 0.00 C ATOM 23 O GLY A 2 14.275 0.716 -0.301 1.00 0.00 O ATOM 0 H GLY A 2 12.692 3.145 -2.605 1.00 0.00 H new ATOM 0 HA2 GLY A 2 14.071 3.518 -0.134 1.00 0.00 H new ATOM 0 HA3 GLY A 2 12.340 3.341 -0.337 1.00 0.00 H new ATOM 27 N ALA A 3 12.444 1.108 0.838 1.00 0.00 N ATOM 28 CA ALA A 3 12.484 -0.260 1.419 1.00 0.00 C ATOM 29 C ALA A 3 11.069 -0.839 1.503 1.00 0.00 C ATOM 30 O ALA A 3 10.093 -0.121 1.587 1.00 0.00 O ATOM 31 CB ALA A 3 13.094 -0.202 2.820 1.00 0.00 C ATOM 0 H ALA A 3 11.663 1.691 1.138 1.00 0.00 H new ATOM 0 HA ALA A 3 13.093 -0.899 0.779 1.00 0.00 H new ATOM 0 HB1 ALA A 3 13.123 -1.205 3.246 1.00 0.00 H new ATOM 0 HB2 ALA A 3 14.107 0.196 2.760 1.00 0.00 H new ATOM 0 HB3 ALA A 3 12.487 0.444 3.455 1.00 0.00 H new HETATM 37 N DLE A 4 10.960 -2.141 1.496 1.00 0.00 N HETATM 38 CA DLE A 4 9.620 -2.783 1.591 1.00 0.00 C HETATM 39 CB DLE A 4 9.684 -3.924 2.600 1.00 0.00 C HETATM 40 CG DLE A 4 9.870 -3.408 4.041 1.00 0.00 C HETATM 41 CD1 DLE A 4 10.274 -1.926 4.067 1.00 0.00 C HETATM 42 CD2 DLE A 4 8.561 -3.587 4.801 1.00 0.00 C HETATM 43 C DLE A 4 9.205 -3.359 0.236 1.00 0.00 C HETATM 44 O DLE A 4 9.785 -4.307 -0.254 1.00 0.00 O HETATM 0 HD23 DLE A 4 7.772 -3.021 4.306 1.00 0.00 H new HETATM 0 HD22 DLE A 4 8.293 -4.643 4.819 1.00 0.00 H new HETATM 0 HD21 DLE A 4 8.681 -3.225 5.822 1.00 0.00 H new HETATM 0 HD13 DLE A 4 11.215 -1.796 3.533 1.00 0.00 H new HETATM 0 HD12 DLE A 4 9.499 -1.329 3.587 1.00 0.00 H new HETATM 0 HD11 DLE A 4 10.395 -1.600 5.100 1.00 0.00 H new HETATM 0 HG DLE A 4 10.671 -3.981 4.509 1.00 0.00 H new HETATM 0 HB3 DLE A 4 8.769 -4.513 2.541 1.00 0.00 H new HETATM 0 HB2 DLE A 4 10.508 -4.590 2.344 1.00 0.00 H new HETATM 0 HA DLE A 4 8.894 -2.032 1.902 1.00 0.00 H new HETATM 0 H DLE A 4 11.734 -2.489 2.063 1.00 0.00 H new ATOM 56 N ALA A 5 8.191 -2.807 -0.355 1.00 0.00 N ATOM 57 CA ALA A 5 7.713 -3.319 -1.669 1.00 0.00 C ATOM 58 C ALA A 5 6.511 -2.489 -2.115 1.00 0.00 C ATOM 59 O ALA A 5 5.414 -2.987 -2.273 1.00 0.00 O ATOM 60 CB ALA A 5 7.300 -4.786 -1.525 1.00 0.00 C ATOM 0 H ALA A 5 7.665 -2.016 0.016 1.00 0.00 H new ATOM 0 HA ALA A 5 8.509 -3.242 -2.410 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.950 -5.162 -2.487 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.156 -5.374 -1.196 1.00 0.00 H new ATOM 0 HB3 ALA A 5 6.499 -4.868 -0.790 1.00 0.00 H new HETATM 66 N DVA A 6 6.709 -1.218 -2.310 1.00 0.00 N HETATM 67 CA DVA A 6 5.582 -0.342 -2.734 1.00 0.00 C HETATM 68 CB DVA A 6 5.850 0.167 -4.141 1.00 0.00 C HETATM 69 CG1 DVA A 6 6.550 -0.920 -4.959 1.00 0.00 C HETATM 70 CG2 DVA A 6 4.525 0.540 -4.815 1.00 0.00 C HETATM 71 C DVA A 6 5.497 0.846 -1.768 1.00 0.00 C HETATM 72 O DVA A 6 6.479 1.514 -1.526 1.00 0.00 O HETATM 0 HG23 DVA A 6 3.882 -0.339 -4.865 1.00 0.00 H new HETATM 0 HG22 DVA A 6 4.029 1.320 -4.237 1.00 0.00 H new HETATM 0 HG21 DVA A 6 4.720 0.905 -5.824 1.00 0.00 H new HETATM 0 HG13 DVA A 6 7.495 -1.181 -4.484 1.00 0.00 H new HETATM 0 HG12 DVA A 6 5.914 -1.803 -5.010 1.00 0.00 H new HETATM 0 HG11 DVA A 6 6.740 -0.551 -5.967 1.00 0.00 H new HETATM 0 HB DVA A 6 6.490 1.047 -4.087 1.00 0.00 H new HETATM 0 HA DVA A 6 4.645 -0.899 -2.722 1.00 0.00 H new ATOM 82 N VAL A 7 4.350 1.124 -1.200 1.00 0.00 N ATOM 83 CA VAL A 7 4.268 2.262 -0.248 1.00 0.00 C ATOM 84 C VAL A 7 3.060 2.104 0.683 1.00 0.00 C ATOM 85 O VAL A 7 2.182 2.942 0.735 1.00 0.00 O ATOM 86 CB VAL A 7 4.157 3.593 -1.002 1.00 0.00 C ATOM 87 CG1 VAL A 7 4.877 4.687 -0.212 1.00 0.00 C ATOM 88 CG2 VAL A 7 4.799 3.469 -2.387 1.00 0.00 C ATOM 0 H VAL A 7 3.479 0.616 -1.355 1.00 0.00 H new ATOM 0 HA VAL A 7 5.181 2.263 0.347 1.00 0.00 H new ATOM 0 HB VAL A 7 3.104 3.849 -1.116 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.799 5.633 -0.747 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.418 4.787 0.772 1.00 0.00 H new ATOM 0 HG13 VAL A 7 5.928 4.421 -0.097 1.00 0.00 H new ATOM 0 HG21 VAL A 7 4.715 4.420 -2.914 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.851 3.207 -2.278 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.289 2.692 -2.956 1.00 0.00 H new HETATM 98 N DVA A 8 3.058 1.063 1.463 1.00 0.00 N HETATM 99 CA DVA A 8 1.964 0.846 2.464 1.00 0.00 C HETATM 100 CB DVA A 8 2.561 1.172 3.823 1.00 0.00 C HETATM 101 CG1 DVA A 8 2.944 2.648 3.866 1.00 0.00 C HETATM 102 CG2 DVA A 8 1.557 0.856 4.932 1.00 0.00 C HETATM 103 C DVA A 8 1.469 -0.616 2.499 1.00 0.00 C HETATM 104 O DVA A 8 2.136 -1.487 3.020 1.00 0.00 O HETATM 0 HG23 DVA A 8 0.656 1.451 4.787 1.00 0.00 H new HETATM 0 HG22 DVA A 8 1.301 -0.203 4.900 1.00 0.00 H new HETATM 0 HG21 DVA A 8 1.997 1.094 5.900 1.00 0.00 H new HETATM 0 HG13 DVA A 8 3.677 2.857 3.087 1.00 0.00 H new HETATM 0 HG12 DVA A 8 2.056 3.259 3.702 1.00 0.00 H new HETATM 0 HG11 DVA A 8 3.373 2.884 4.840 1.00 0.00 H new HETATM 0 HB DVA A 8 3.451 0.563 3.980 1.00 0.00 H new HETATM 0 HA DVA A 8 1.111 1.471 2.199 1.00 0.00 H new ATOM 114 N TRP A 9 0.289 -0.895 2.004 1.00 0.00 N ATOM 115 CA TRP A 9 -0.218 -2.303 2.072 1.00 0.00 C ATOM 116 C TRP A 9 -1.397 -2.493 1.120 1.00 0.00 C ATOM 117 O TRP A 9 -2.513 -2.690 1.549 1.00 0.00 O ATOM 118 CB TRP A 9 -0.702 -2.595 3.496 1.00 0.00 C ATOM 119 CG TRP A 9 -0.925 -4.063 3.667 1.00 0.00 C ATOM 120 CD1 TRP A 9 -2.094 -4.624 4.048 1.00 0.00 C ATOM 121 CD2 TRP A 9 0.014 -5.162 3.476 1.00 0.00 C ATOM 122 NE1 TRP A 9 -1.935 -5.996 4.102 1.00 0.00 N ATOM 123 CE2 TRP A 9 -0.654 -6.378 3.757 1.00 0.00 C ATOM 124 CE3 TRP A 9 1.365 -5.222 3.089 1.00 0.00 C ATOM 125 CZ2 TRP A 9 -0.005 -7.609 3.658 1.00 0.00 C ATOM 126 CZ3 TRP A 9 2.020 -6.461 2.988 1.00 0.00 C ATOM 127 CH2 TRP A 9 1.337 -7.651 3.271 1.00 0.00 C ATOM 0 H TRP A 9 -0.338 -0.222 1.562 1.00 0.00 H new ATOM 0 HA TRP A 9 0.591 -2.977 1.791 1.00 0.00 H new ATOM 0 HB2 TRP A 9 0.034 -2.244 4.219 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -1.627 -2.053 3.694 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -3.004 -4.088 4.273 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.675 -6.647 4.365 1.00 0.00 H new ATOM 0 HE3 TRP A 9 1.902 -4.311 2.868 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -0.536 -8.523 3.879 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 3.057 -6.496 2.690 1.00 0.00 H new ATOM 0 HH2 TRP A 9 1.847 -8.600 3.190 1.00 0.00 H new HETATM 138 N DLE A 10 -1.176 -2.443 -0.161 1.00 0.00 N HETATM 139 CA DLE A 10 -2.317 -2.626 -1.100 1.00 0.00 C HETATM 140 CB DLE A 10 -2.169 -3.936 -1.885 1.00 0.00 C HETATM 141 CG DLE A 10 -0.706 -4.182 -2.253 1.00 0.00 C HETATM 142 CD1 DLE A 10 -0.462 -5.686 -2.378 1.00 0.00 C HETATM 143 CD2 DLE A 10 -0.404 -3.507 -3.589 1.00 0.00 C HETATM 144 C DLE A 10 -2.378 -1.439 -2.057 1.00 0.00 C HETATM 145 O DLE A 10 -1.446 -1.160 -2.784 1.00 0.00 O HETATM 0 HD23 DLE A 10 -1.050 -3.924 -4.361 1.00 0.00 H new HETATM 0 HD22 DLE A 10 -0.584 -2.435 -3.504 1.00 0.00 H new HETATM 0 HD21 DLE A 10 0.639 -3.679 -3.856 1.00 0.00 H new HETATM 0 HD13 DLE A 10 -0.685 -6.171 -1.428 1.00 0.00 H new HETATM 0 HD12 DLE A 10 -1.107 -6.096 -3.155 1.00 0.00 H new HETATM 0 HD11 DLE A 10 0.581 -5.865 -2.640 1.00 0.00 H new HETATM 0 HG DLE A 10 -0.058 -3.770 -1.479 1.00 0.00 H new HETATM 0 HB3 DLE A 10 -2.544 -4.768 -1.289 1.00 0.00 H new HETATM 0 HB2 DLE A 10 -2.775 -3.894 -2.790 1.00 0.00 H new HETATM 0 HA DLE A 10 -3.243 -2.679 -0.528 1.00 0.00 H new ATOM 157 N TRP A 11 -3.469 -0.730 -2.045 1.00 0.00 N ATOM 158 CA TRP A 11 -3.605 0.454 -2.928 1.00 0.00 C ATOM 159 C TRP A 11 -4.985 1.072 -2.717 1.00 0.00 C ATOM 160 O TRP A 11 -5.995 0.534 -3.126 1.00 0.00 O ATOM 161 CB TRP A 11 -3.433 0.050 -4.390 1.00 0.00 C ATOM 162 CG TRP A 11 -3.291 1.288 -5.212 1.00 0.00 C ATOM 163 CD1 TRP A 11 -4.294 2.138 -5.500 1.00 0.00 C ATOM 164 CD2 TRP A 11 -2.099 1.835 -5.839 1.00 0.00 C ATOM 165 NE1 TRP A 11 -3.802 3.169 -6.278 1.00 0.00 N ATOM 166 CE2 TRP A 11 -2.452 3.026 -6.514 1.00 0.00 C ATOM 167 CE3 TRP A 11 -0.763 1.416 -5.890 1.00 0.00 C ATOM 168 CZ2 TRP A 11 -1.511 3.775 -7.217 1.00 0.00 C ATOM 169 CZ3 TRP A 11 0.193 2.167 -6.595 1.00 0.00 C ATOM 170 CH2 TRP A 11 -0.182 3.344 -7.260 1.00 0.00 C ATOM 0 H TRP A 11 -4.279 -0.923 -1.455 1.00 0.00 H new ATOM 0 HA TRP A 11 -2.832 1.181 -2.680 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -2.554 -0.584 -4.506 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.292 -0.531 -4.726 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -5.319 2.032 -5.175 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.368 3.940 -6.633 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.466 0.509 -5.384 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.806 4.681 -7.725 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 1.221 1.837 -6.625 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.555 3.916 -7.804 1.00 0.00 H new HETATM 181 N DLE A 12 -5.029 2.195 -2.067 1.00 0.00 N HETATM 182 CA DLE A 12 -6.333 2.864 -1.802 1.00 0.00 C HETATM 183 CB DLE A 12 -6.333 4.282 -2.392 1.00 0.00 C HETATM 184 CG DLE A 12 -5.529 4.324 -3.698 1.00 0.00 C HETATM 185 CD1 DLE A 12 -6.470 4.138 -4.890 1.00 0.00 C HETATM 186 CD2 DLE A 12 -4.830 5.681 -3.816 1.00 0.00 C HETATM 187 C DLE A 12 -6.542 2.946 -0.286 1.00 0.00 C HETATM 188 O DLE A 12 -5.683 2.570 0.487 1.00 0.00 O HETATM 0 HD23 DLE A 12 -5.576 6.475 -3.821 1.00 0.00 H new HETATM 0 HD22 DLE A 12 -4.158 5.819 -2.969 1.00 0.00 H new HETATM 0 HD21 DLE A 12 -4.257 5.716 -4.743 1.00 0.00 H new HETATM 0 HD13 DLE A 12 -6.975 3.176 -4.808 1.00 0.00 H new HETATM 0 HD12 DLE A 12 -7.211 4.937 -4.897 1.00 0.00 H new HETATM 0 HD11 DLE A 12 -5.895 4.168 -5.816 1.00 0.00 H new HETATM 0 HG DLE A 12 -4.789 3.524 -3.693 1.00 0.00 H new HETATM 0 HB3 DLE A 12 -7.357 4.604 -2.579 1.00 0.00 H new HETATM 0 HB2 DLE A 12 -5.906 4.981 -1.673 1.00 0.00 H new HETATM 0 HA DLE A 12 -7.136 2.291 -2.266 1.00 0.00 H new ATOM 200 N TRP A 13 -7.670 3.440 0.148 1.00 0.00 N ATOM 201 CA TRP A 13 -7.917 3.546 1.615 1.00 0.00 C ATOM 202 C TRP A 13 -9.050 2.599 2.019 1.00 0.00 C ATOM 203 O TRP A 13 -10.195 2.802 1.673 1.00 0.00 O ATOM 204 CB TRP A 13 -8.305 4.984 1.965 1.00 0.00 C ATOM 205 CG TRP A 13 -7.829 5.306 3.345 1.00 0.00 C ATOM 206 CD1 TRP A 13 -8.606 5.321 4.453 1.00 0.00 C ATOM 207 CD2 TRP A 13 -6.485 5.659 3.784 1.00 0.00 C ATOM 208 NE1 TRP A 13 -7.825 5.660 5.543 1.00 0.00 N ATOM 209 CE2 TRP A 13 -6.510 5.877 5.182 1.00 0.00 C ATOM 210 CE3 TRP A 13 -5.258 5.808 3.111 1.00 0.00 C ATOM 211 CZ2 TRP A 13 -5.359 6.233 5.885 1.00 0.00 C ATOM 212 CZ3 TRP A 13 -4.098 6.165 3.817 1.00 0.00 C ATOM 213 CH2 TRP A 13 -4.149 6.377 5.201 1.00 0.00 C ATOM 0 H TRP A 13 -8.428 3.774 -0.447 1.00 0.00 H new ATOM 0 HA TRP A 13 -7.010 3.272 2.153 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -7.866 5.676 1.246 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -9.387 5.105 1.904 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -9.664 5.104 4.481 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -8.177 5.740 6.497 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -5.208 5.647 2.044 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -5.403 6.396 6.952 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.162 6.277 3.291 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -3.254 6.652 5.739 1.00 0.00 H new HETATM 224 N DLE A 14 -8.741 1.567 2.754 1.00 0.00 N HETATM 225 CA DLE A 14 -9.802 0.611 3.183 1.00 0.00 C HETATM 226 CB DLE A 14 -9.282 -0.241 4.342 1.00 0.00 C HETATM 227 CG DLE A 14 -9.337 0.572 5.637 1.00 0.00 C HETATM 228 CD1 DLE A 14 -10.795 0.768 6.057 1.00 0.00 C HETATM 229 CD2 DLE A 14 -8.588 -0.179 6.741 1.00 0.00 C HETATM 230 C DLE A 14 -10.175 -0.300 2.011 1.00 0.00 C HETATM 231 O DLE A 14 -9.505 -0.333 0.999 1.00 0.00 O HETATM 0 HD23 DLE A 14 -9.055 -1.151 6.901 1.00 0.00 H new HETATM 0 HD22 DLE A 14 -7.549 -0.321 6.444 1.00 0.00 H new HETATM 0 HD21 DLE A 14 -8.626 0.399 7.664 1.00 0.00 H new HETATM 0 HD13 DLE A 14 -11.331 1.301 5.272 1.00 0.00 H new HETATM 0 HD12 DLE A 14 -11.261 -0.204 6.219 1.00 0.00 H new HETATM 0 HD11 DLE A 14 -10.833 1.347 6.980 1.00 0.00 H new HETATM 0 HG DLE A 14 -8.872 1.544 5.475 1.00 0.00 H new HETATM 0 HB3 DLE A 14 -9.883 -1.145 4.442 1.00 0.00 H new HETATM 0 HB2 DLE A 14 -8.259 -0.559 4.143 1.00 0.00 H new HETATM 0 HA DLE A 14 -10.682 1.168 3.505 1.00 0.00 H new HETATM 0 H DLE A 14 -7.838 1.572 3.227 1.00 0.00 H new ATOM 243 N TRP A 15 -11.240 -1.043 2.144 1.00 0.00 N ATOM 244 CA TRP A 15 -11.654 -1.953 1.039 1.00 0.00 C ATOM 245 C TRP A 15 -12.515 -1.180 0.038 1.00 0.00 C ATOM 246 O TRP A 15 -12.617 0.030 0.096 1.00 0.00 O ATOM 247 CB TRP A 15 -12.460 -3.118 1.615 1.00 0.00 C ATOM 248 CG TRP A 15 -11.743 -4.402 1.341 1.00 0.00 C ATOM 249 CD1 TRP A 15 -11.935 -5.183 0.254 1.00 0.00 C ATOM 250 CD2 TRP A 15 -10.727 -5.066 2.148 1.00 0.00 C ATOM 251 NE1 TRP A 15 -11.102 -6.284 0.341 1.00 0.00 N ATOM 252 CE2 TRP A 15 -10.337 -6.257 1.490 1.00 0.00 C ATOM 253 CE3 TRP A 15 -10.111 -4.753 3.372 1.00 0.00 C ATOM 254 CZ2 TRP A 15 -9.372 -7.107 2.031 1.00 0.00 C ATOM 255 CZ3 TRP A 15 -9.138 -5.606 3.919 1.00 0.00 C ATOM 256 CH2 TRP A 15 -8.770 -6.781 3.249 1.00 0.00 C ATOM 0 H TRP A 15 -11.840 -1.059 2.969 1.00 0.00 H new ATOM 0 HA TRP A 15 -10.769 -2.339 0.533 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -12.595 -2.986 2.689 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -13.455 -3.142 1.170 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -12.626 -4.980 -0.551 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -11.058 -7.025 -0.358 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -10.388 -3.850 3.896 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -9.092 -8.011 1.511 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -8.671 -5.355 4.860 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -8.022 -7.434 3.674 1.00 0.00 H new HETATM 267 CA ETA A 16 -13.987 -1.172 -1.885 1.00 0.00 C HETATM 268 N ETA A 16 -13.135 -1.869 -0.880 1.00 0.00 N HETATM 269 CB ETA A 16 -15.278 -1.962 -2.098 1.00 0.00 C HETATM 270 O ETA A 16 -15.339 -3.026 -1.157 1.00 0.00 O HETATM 0 HO ETA A 16 -16.167 -3.533 -1.290 1.00 0.00 H new HETATM 0 HN1 ETA A 16 -13.456 -2.739 -0.455 1.00 0.00 H new HETATM 0 HB2 ETA A 16 -16.142 -1.308 -1.981 1.00 0.00 H new HETATM 0 HB1 ETA A 16 -15.313 -2.357 -3.113 1.00 0.00 H new HETATM 0 HA2 ETA A 16 -14.218 -0.163 -1.544 1.00 0.00 H new HETATM 0 HA1 ETA A 16 -13.449 -1.074 -2.828 1.00 0.00 H new TER 277 ETA A 16 HETATM 278 C FVA B 1 14.313 -4.239 2.419 1.00 0.00 C HETATM 279 N FVA B 1 13.976 -5.467 4.532 1.00 0.00 N HETATM 280 O FVA B 1 15.283 -3.959 1.741 1.00 0.00 O HETATM 281 CA FVA B 1 14.361 -4.151 3.945 1.00 0.00 C HETATM 282 CB FVA B 1 15.779 -3.787 4.392 1.00 0.00 C HETATM 283 CG1 FVA B 1 16.745 -4.904 3.993 1.00 0.00 C HETATM 284 CG2 FVA B 1 16.206 -2.481 3.720 1.00 0.00 C HETATM 291 O1 FVA B 1 12.336 -4.607 5.696 1.00 0.00 O HETATM 293 CN FVA B 1 12.723 -5.434 4.894 1.00 0.00 C HETATM 0 HG23 FVA B 1 16.187 -2.606 2.637 1.00 0.00 H new HETATM 0 HG22 FVA B 1 15.520 -1.684 4.005 1.00 0.00 H new HETATM 0 HG21 FVA B 1 17.216 -2.221 4.038 1.00 0.00 H new HETATM 0 HG13 FVA B 1 16.442 -5.835 4.472 1.00 0.00 H new HETATM 0 HG12 FVA B 1 16.728 -5.030 2.910 1.00 0.00 H new HETATM 0 HG11 FVA B 1 17.754 -4.643 4.312 1.00 0.00 H new HETATM 0 HN FVA B 1 12.019 -6.153 4.475 1.00 0.00 H new HETATM 0 HB FVA B 1 15.796 -3.662 5.475 1.00 0.00 H new HETATM 0 HA FVA B 1 13.665 -3.384 4.286 1.00 0.00 H new HETATM 0 H FVA B 1 14.597 -6.270 4.635 1.00 0.00 H new ATOM 297 N GLY B 2 13.191 -4.622 1.873 1.00 0.00 N ATOM 298 CA GLY B 2 13.082 -4.727 0.389 1.00 0.00 C ATOM 299 C GLY B 2 13.256 -3.340 -0.230 1.00 0.00 C ATOM 300 O GLY B 2 14.259 -2.683 -0.029 1.00 0.00 O ATOM 0 H GLY B 2 12.346 -4.867 2.389 1.00 0.00 H new ATOM 0 HA2 GLY B 2 13.842 -5.407 0.004 1.00 0.00 H new ATOM 0 HA3 GLY B 2 12.113 -5.142 0.113 1.00 0.00 H new ATOM 304 N ALA B 3 12.291 -2.886 -0.982 1.00 0.00 N ATOM 305 CA ALA B 3 12.413 -1.541 -1.605 1.00 0.00 C ATOM 306 C ALA B 3 11.052 -0.836 -1.621 1.00 0.00 C ATOM 307 O ALA B 3 10.007 -1.462 -1.597 1.00 0.00 O ATOM 308 CB ALA B 3 12.927 -1.686 -3.040 1.00 0.00 C ATOM 0 H ALA B 3 11.427 -3.387 -1.190 1.00 0.00 H new ATOM 0 HA ALA B 3 13.114 -0.945 -1.021 1.00 0.00 H new ATOM 0 HB1 ALA B 3 13.016 -0.700 -3.496 1.00 0.00 H new ATOM 0 HB2 ALA B 3 13.903 -2.171 -3.030 1.00 0.00 H new ATOM 0 HB3 ALA B 3 12.228 -2.291 -3.618 1.00 0.00 H new HETATM 314 N DLE B 4 11.063 0.467 -1.687 1.00 0.00 N HETATM 315 CA DLE B 4 9.789 1.229 -1.733 1.00 0.00 C HETATM 316 CB DLE B 4 9.891 2.271 -2.829 1.00 0.00 C HETATM 317 CG DLE B 4 10.027 1.559 -4.169 1.00 0.00 C HETATM 318 CD1 DLE B 4 9.812 2.555 -5.310 1.00 0.00 C HETATM 319 CD2 DLE B 4 11.425 0.953 -4.272 1.00 0.00 C HETATM 320 C DLE B 4 9.524 1.934 -0.401 1.00 0.00 C HETATM 321 O DLE B 4 10.248 2.823 0.000 1.00 0.00 O HETATM 0 HD23 DLE B 4 12.171 1.745 -4.200 1.00 0.00 H new HETATM 0 HD22 DLE B 4 11.573 0.240 -3.461 1.00 0.00 H new HETATM 0 HD21 DLE B 4 11.530 0.441 -5.229 1.00 0.00 H new HETATM 0 HD13 DLE B 4 8.815 2.988 -5.232 1.00 0.00 H new HETATM 0 HD12 DLE B 4 10.557 3.348 -5.246 1.00 0.00 H new HETATM 0 HD11 DLE B 4 9.910 2.040 -6.266 1.00 0.00 H new HETATM 0 HG DLE B 4 9.278 0.771 -4.241 1.00 0.00 H new HETATM 0 HB3 DLE B 4 9.007 2.908 -2.828 1.00 0.00 H new HETATM 0 HB2 DLE B 4 10.751 2.918 -2.656 1.00 0.00 H new HETATM 0 HA DLE B 4 8.970 0.537 -1.927 1.00 0.00 H new HETATM 0 H DLE B 4 11.817 0.694 -2.336 1.00 0.00 H new ATOM 333 N ALA B 5 8.476 1.558 0.269 1.00 0.00 N ATOM 334 CA ALA B 5 8.131 2.204 1.568 1.00 0.00 C ATOM 335 C ALA B 5 6.853 1.561 2.103 1.00 0.00 C ATOM 336 O ALA B 5 5.854 2.217 2.329 1.00 0.00 O ATOM 337 CB ALA B 5 7.906 3.703 1.358 1.00 0.00 C ATOM 0 H ALA B 5 7.834 0.823 -0.028 1.00 0.00 H new ATOM 0 HA ALA B 5 8.945 2.068 2.280 1.00 0.00 H new ATOM 0 HB1 ALA B 5 7.654 4.170 2.310 1.00 0.00 H new ATOM 0 HB2 ALA B 5 8.815 4.155 0.961 1.00 0.00 H new ATOM 0 HB3 ALA B 5 7.088 3.853 0.653 1.00 0.00 H new HETATM 343 N DVA B 6 6.878 0.275 2.287 1.00 0.00 N HETATM 344 CA DVA B 6 5.673 -0.438 2.786 1.00 0.00 C HETATM 345 CB DVA B 6 5.952 -0.978 4.181 1.00 0.00 C HETATM 346 CG1 DVA B 6 6.857 -0.003 4.938 1.00 0.00 C HETATM 347 CG2 DVA B 6 4.633 -1.152 4.942 1.00 0.00 C HETATM 348 C DVA B 6 5.385 -1.604 1.833 1.00 0.00 C HETATM 349 O DVA B 6 6.253 -2.406 1.563 1.00 0.00 O HETATM 0 HG23 DVA B 6 4.129 -0.189 5.022 1.00 0.00 H new HETATM 0 HG22 DVA B 6 3.993 -1.852 4.405 1.00 0.00 H new HETATM 0 HG21 DVA B 6 4.837 -1.539 5.940 1.00 0.00 H new HETATM 0 HG13 DVA B 6 7.798 0.113 4.400 1.00 0.00 H new HETATM 0 HG12 DVA B 6 6.363 0.965 5.017 1.00 0.00 H new HETATM 0 HG11 DVA B 6 7.056 -0.392 5.937 1.00 0.00 H new HETATM 0 HB DVA B 6 6.450 -1.944 4.099 1.00 0.00 H new HETATM 0 HA DVA B 6 4.818 0.236 2.829 1.00 0.00 H new ATOM 359 N VAL B 7 4.195 -1.711 1.304 1.00 0.00 N ATOM 360 CA VAL B 7 3.921 -2.822 0.361 1.00 0.00 C ATOM 361 C VAL B 7 2.703 -2.497 -0.512 1.00 0.00 C ATOM 362 O VAL B 7 1.711 -3.198 -0.509 1.00 0.00 O ATOM 363 CB VAL B 7 3.672 -4.134 1.117 1.00 0.00 C ATOM 364 CG1 VAL B 7 4.363 -5.282 0.378 1.00 0.00 C ATOM 365 CG2 VAL B 7 4.227 -4.042 2.542 1.00 0.00 C ATOM 0 H VAL B 7 3.412 -1.083 1.484 1.00 0.00 H new ATOM 0 HA VAL B 7 4.798 -2.943 -0.275 1.00 0.00 H new ATOM 0 HB VAL B 7 2.598 -4.315 1.167 1.00 0.00 H new ATOM 0 HG11 VAL B 7 4.188 -6.216 0.912 1.00 0.00 H new ATOM 0 HG12 VAL B 7 3.959 -5.360 -0.631 1.00 0.00 H new ATOM 0 HG13 VAL B 7 5.434 -5.089 0.326 1.00 0.00 H new ATOM 0 HG21 VAL B 7 4.043 -4.980 3.066 1.00 0.00 H new ATOM 0 HG22 VAL B 7 5.300 -3.853 2.503 1.00 0.00 H new ATOM 0 HG23 VAL B 7 3.734 -3.228 3.073 1.00 0.00 H new HETATM 375 N DVA B 8 2.812 -1.470 -1.303 1.00 0.00 N HETATM 376 CA DVA B 8 1.712 -1.103 -2.250 1.00 0.00 C HETATM 377 CB DVA B 8 2.196 -1.494 -3.635 1.00 0.00 C HETATM 378 CG1 DVA B 8 2.354 -3.009 -3.707 1.00 0.00 C HETATM 379 CG2 DVA B 8 1.203 -1.014 -4.696 1.00 0.00 C HETATM 380 C DVA B 8 1.420 0.411 -2.265 1.00 0.00 C HETATM 381 O DVA B 8 2.179 1.186 -2.814 1.00 0.00 O HETATM 0 HG23 DVA B 8 0.230 -1.470 -4.516 1.00 0.00 H new HETATM 0 HG22 DVA B 8 1.110 0.071 -4.643 1.00 0.00 H new HETATM 0 HG21 DVA B 8 1.561 -1.300 -5.685 1.00 0.00 H new HETATM 0 HG13 DVA B 8 3.080 -3.335 -2.962 1.00 0.00 H new HETATM 0 HG12 DVA B 8 1.393 -3.485 -3.510 1.00 0.00 H new HETATM 0 HG11 DVA B 8 2.701 -3.292 -4.701 1.00 0.00 H new HETATM 0 HB DVA B 8 3.160 -1.023 -3.827 1.00 0.00 H new HETATM 0 HA DVA B 8 0.797 -1.610 -1.944 1.00 0.00 H new ATOM 391 N TRP B 9 0.308 0.846 -1.728 1.00 0.00 N ATOM 392 CA TRP B 9 -0.002 2.310 -1.785 1.00 0.00 C ATOM 393 C TRP B 9 -1.101 2.673 -0.786 1.00 0.00 C ATOM 394 O TRP B 9 -2.210 2.971 -1.170 1.00 0.00 O ATOM 395 CB TRP B 9 -0.501 2.660 -3.191 1.00 0.00 C ATOM 396 CG TRP B 9 -0.574 4.142 -3.349 1.00 0.00 C ATOM 397 CD1 TRP B 9 -1.698 4.829 -3.646 1.00 0.00 C ATOM 398 CD2 TRP B 9 0.490 5.130 -3.232 1.00 0.00 C ATOM 399 NE1 TRP B 9 -1.396 6.176 -3.716 1.00 0.00 N ATOM 400 CE2 TRP B 9 -0.058 6.413 -3.469 1.00 0.00 C ATOM 401 CE3 TRP B 9 1.864 5.038 -2.946 1.00 0.00 C ATOM 402 CZ2 TRP B 9 0.728 7.564 -3.421 1.00 0.00 C ATOM 403 CZ3 TRP B 9 2.658 6.195 -2.898 1.00 0.00 C ATOM 404 CH2 TRP B 9 2.091 7.455 -3.135 1.00 0.00 C ATOM 0 H TRP B 9 -0.388 0.265 -1.261 1.00 0.00 H new ATOM 0 HA TRP B 9 0.904 2.864 -1.540 1.00 0.00 H new ATOM 0 HB2 TRP B 9 0.169 2.238 -3.940 1.00 0.00 H new ATOM 0 HB3 TRP B 9 -1.484 2.219 -3.358 1.00 0.00 H new ATOM 0 HD1 TRP B 9 -2.675 4.396 -3.803 1.00 0.00 H new ATOM 0 HE1 TRP B 9 -2.078 6.906 -3.925 1.00 0.00 H new ATOM 0 HE3 TRP B 9 2.311 4.072 -2.762 1.00 0.00 H new ATOM 0 HZ2 TRP B 9 0.286 8.532 -3.604 1.00 0.00 H new ATOM 0 HZ3 TRP B 9 3.712 6.114 -2.677 1.00 0.00 H new ATOM 0 HH2 TRP B 9 2.708 8.341 -3.096 1.00 0.00 H new HETATM 415 N DLE B 10 -0.821 2.662 0.484 1.00 0.00 N HETATM 416 CA DLE B 10 -1.891 3.015 1.461 1.00 0.00 C HETATM 417 CB DLE B 10 -1.522 4.280 2.251 1.00 0.00 C HETATM 418 CG DLE B 10 -0.028 4.303 2.579 1.00 0.00 C HETATM 419 CD1 DLE B 10 0.429 5.753 2.754 1.00 0.00 C HETATM 420 CD2 DLE B 10 0.213 3.540 3.881 1.00 0.00 C HETATM 421 C DLE B 10 -2.116 1.838 2.408 1.00 0.00 C HETATM 422 O DLE B 10 -1.240 1.442 3.151 1.00 0.00 O HETATM 0 HD23 DLE B 10 -0.346 4.013 4.689 1.00 0.00 H new HETATM 0 HD22 DLE B 10 -0.120 2.509 3.765 1.00 0.00 H new HETATM 0 HD21 DLE B 10 1.277 3.554 4.119 1.00 0.00 H new HETATM 0 HD13 DLE B 10 0.250 6.305 1.831 1.00 0.00 H new HETATM 0 HD12 DLE B 10 -0.130 6.215 3.568 1.00 0.00 H new HETATM 0 HD11 DLE B 10 1.493 5.773 2.988 1.00 0.00 H new HETATM 0 HG DLE B 10 0.533 3.836 1.769 1.00 0.00 H new HETATM 0 HB3 DLE B 10 -1.785 5.165 1.671 1.00 0.00 H new HETATM 0 HB2 DLE B 10 -2.101 4.319 3.173 1.00 0.00 H new HETATM 0 HA DLE B 10 -2.812 3.224 0.917 1.00 0.00 H new ATOM 434 N TRP B 11 -3.287 1.267 2.365 1.00 0.00 N ATOM 435 CA TRP B 11 -3.593 0.098 3.233 1.00 0.00 C ATOM 436 C TRP B 11 -5.034 -0.340 2.976 1.00 0.00 C ATOM 437 O TRP B 11 -5.976 0.294 3.405 1.00 0.00 O ATOM 438 CB TRP B 11 -3.414 0.463 4.701 1.00 0.00 C ATOM 439 CG TRP B 11 -3.314 -0.798 5.494 1.00 0.00 C ATOM 440 CD1 TRP B 11 -4.354 -1.596 5.809 1.00 0.00 C ATOM 441 CD2 TRP B 11 -2.133 -1.430 6.055 1.00 0.00 C ATOM 442 NE1 TRP B 11 -3.890 -2.670 6.547 1.00 0.00 N ATOM 443 CE2 TRP B 11 -2.525 -2.612 6.723 1.00 0.00 C ATOM 444 CE3 TRP B 11 -0.776 -1.089 6.053 1.00 0.00 C ATOM 445 CZ2 TRP B 11 -1.599 -3.427 7.368 1.00 0.00 C ATOM 446 CZ3 TRP B 11 0.166 -1.907 6.700 1.00 0.00 C ATOM 447 CH2 TRP B 11 -0.246 -3.076 7.357 1.00 0.00 C ATOM 0 H TRP B 11 -4.052 1.564 1.759 1.00 0.00 H new ATOM 0 HA TRP B 11 -2.909 -0.717 2.999 1.00 0.00 H new ATOM 0 HB2 TRP B 11 -2.516 1.067 4.834 1.00 0.00 H new ATOM 0 HB3 TRP B 11 -4.256 1.063 5.048 1.00 0.00 H new ATOM 0 HD1 TRP B 11 -5.383 -1.424 5.530 1.00 0.00 H new ATOM 0 HE1 TRP B 11 -4.485 -3.413 6.915 1.00 0.00 H new ATOM 0 HE3 TRP B 11 -0.450 -0.190 5.550 1.00 0.00 H new ATOM 0 HZ2 TRP B 11 -1.924 -4.324 7.874 1.00 0.00 H new ATOM 0 HZ3 TRP B 11 1.211 -1.635 6.691 1.00 0.00 H new ATOM 0 HH2 TRP B 11 0.480 -3.703 7.853 1.00 0.00 H new HETATM 458 N DLE B 12 -5.204 -1.414 2.265 1.00 0.00 N HETATM 459 CA DLE B 12 -6.578 -1.902 1.950 1.00 0.00 C HETATM 460 CB DLE B 12 -6.723 -3.381 2.339 1.00 0.00 C HETATM 461 CG DLE B 12 -5.804 -3.723 3.518 1.00 0.00 C HETATM 462 CD1 DLE B 12 -6.493 -3.349 4.832 1.00 0.00 C HETATM 463 CD2 DLE B 12 -5.515 -5.225 3.509 1.00 0.00 C HETATM 464 C DLE B 12 -6.817 -1.756 0.445 1.00 0.00 C HETATM 465 O DLE B 12 -6.051 -1.122 -0.254 1.00 0.00 O HETATM 0 HD23 DLE B 12 -6.451 -5.776 3.602 1.00 0.00 H new HETATM 0 HD22 DLE B 12 -5.026 -5.496 2.573 1.00 0.00 H new HETATM 0 HD21 DLE B 12 -4.862 -5.475 4.345 1.00 0.00 H new HETATM 0 HD13 DLE B 12 -6.708 -2.280 4.839 1.00 0.00 H new HETATM 0 HD12 DLE B 12 -7.425 -3.907 4.926 1.00 0.00 H new HETATM 0 HD11 DLE B 12 -5.838 -3.593 5.668 1.00 0.00 H new HETATM 0 HG DLE B 12 -4.872 -3.166 3.427 1.00 0.00 H new HETATM 0 HB3 DLE B 12 -7.759 -3.592 2.605 1.00 0.00 H new HETATM 0 HB2 DLE B 12 -6.478 -4.013 1.485 1.00 0.00 H new HETATM 0 HA DLE B 12 -7.305 -1.316 2.512 1.00 0.00 H new ATOM 477 N TRP B 13 -7.864 -2.344 -0.066 1.00 0.00 N ATOM 478 CA TRP B 13 -8.136 -2.243 -1.529 1.00 0.00 C ATOM 479 C TRP B 13 -9.351 -1.342 -1.776 1.00 0.00 C ATOM 480 O TRP B 13 -10.465 -1.680 -1.430 1.00 0.00 O ATOM 481 CB TRP B 13 -8.414 -3.641 -2.088 1.00 0.00 C ATOM 482 CG TRP B 13 -8.954 -3.528 -3.478 1.00 0.00 C ATOM 483 CD1 TRP B 13 -10.259 -3.640 -3.816 1.00 0.00 C ATOM 484 CD2 TRP B 13 -8.229 -3.284 -4.718 1.00 0.00 C ATOM 485 NE1 TRP B 13 -10.382 -3.481 -5.184 1.00 0.00 N ATOM 486 CE2 TRP B 13 -9.158 -3.259 -5.785 1.00 0.00 C ATOM 487 CE3 TRP B 13 -6.870 -3.085 -5.017 1.00 0.00 C ATOM 488 CZ2 TRP B 13 -8.752 -3.043 -7.102 1.00 0.00 C ATOM 489 CZ3 TRP B 13 -6.458 -2.866 -6.342 1.00 0.00 C ATOM 490 CH2 TRP B 13 -7.398 -2.846 -7.382 1.00 0.00 C ATOM 0 H TRP B 13 -8.543 -2.890 0.465 1.00 0.00 H new ATOM 0 HA TRP B 13 -7.268 -1.812 -2.027 1.00 0.00 H new ATOM 0 HB2 TRP B 13 -7.498 -4.232 -2.090 1.00 0.00 H new ATOM 0 HB3 TRP B 13 -9.128 -4.163 -1.451 1.00 0.00 H new ATOM 0 HD1 TRP B 13 -11.072 -3.824 -3.129 1.00 0.00 H new ATOM 0 HE1 TRP B 13 -11.268 -3.523 -5.688 1.00 0.00 H new ATOM 0 HE3 TRP B 13 -6.138 -3.101 -4.223 1.00 0.00 H new ATOM 0 HZ2 TRP B 13 -9.480 -3.028 -7.900 1.00 0.00 H new ATOM 0 HZ3 TRP B 13 -5.412 -2.712 -6.561 1.00 0.00 H new ATOM 0 HH2 TRP B 13 -7.075 -2.678 -8.399 1.00 0.00 H new HETATM 501 N DLE B 14 -9.147 -0.203 -2.383 1.00 0.00 N HETATM 502 CA DLE B 14 -10.294 0.710 -2.660 1.00 0.00 C HETATM 503 CB DLE B 14 -9.921 1.672 -3.790 1.00 0.00 C HETATM 504 CG DLE B 14 -10.180 1.002 -5.142 1.00 0.00 C HETATM 505 CD1 DLE B 14 -11.672 0.693 -5.283 1.00 0.00 C HETATM 506 CD2 DLE B 14 -9.749 1.949 -6.265 1.00 0.00 C HETATM 507 C DLE B 14 -10.631 1.513 -1.402 1.00 0.00 C HETATM 508 O DLE B 14 -9.918 1.477 -0.419 1.00 0.00 O HETATM 0 HD23 DLE B 14 -10.321 2.874 -6.200 1.00 0.00 H new HETATM 0 HD22 DLE B 14 -8.687 2.172 -6.165 1.00 0.00 H new HETATM 0 HD21 DLE B 14 -9.932 1.476 -7.230 1.00 0.00 H new HETATM 0 HD13 DLE B 14 -11.982 0.023 -4.481 1.00 0.00 H new HETATM 0 HD12 DLE B 14 -12.243 1.620 -5.223 1.00 0.00 H new HETATM 0 HD11 DLE B 14 -11.855 0.216 -6.246 1.00 0.00 H new HETATM 0 HG DLE B 14 -9.611 0.075 -5.204 1.00 0.00 H new HETATM 0 HB3 DLE B 14 -10.506 2.588 -3.709 1.00 0.00 H new HETATM 0 HB2 DLE B 14 -8.872 1.955 -3.708 1.00 0.00 H new HETATM 0 HA DLE B 14 -11.160 0.118 -2.955 1.00 0.00 H new HETATM 0 H DLE B 14 -8.285 -0.118 -2.922 1.00 0.00 H new ATOM 520 N TRP B 15 -11.718 2.239 -1.428 1.00 0.00 N ATOM 521 CA TRP B 15 -12.108 3.044 -0.237 1.00 0.00 C ATOM 522 C TRP B 15 -13.576 3.461 -0.362 1.00 0.00 C ATOM 523 O TRP B 15 -14.296 2.987 -1.218 1.00 0.00 O ATOM 524 CB TRP B 15 -11.218 4.292 -0.142 1.00 0.00 C ATOM 525 CG TRP B 15 -11.666 5.326 -1.127 1.00 0.00 C ATOM 526 CD1 TRP B 15 -12.606 6.271 -0.888 1.00 0.00 C ATOM 527 CD2 TRP B 15 -11.213 5.539 -2.496 1.00 0.00 C ATOM 528 NE1 TRP B 15 -12.757 7.049 -2.021 1.00 0.00 N ATOM 529 CE2 TRP B 15 -11.921 6.637 -3.040 1.00 0.00 C ATOM 530 CE3 TRP B 15 -10.266 4.892 -3.309 1.00 0.00 C ATOM 531 CZ2 TRP B 15 -11.696 7.077 -4.345 1.00 0.00 C ATOM 532 CZ3 TRP B 15 -10.037 5.331 -4.623 1.00 0.00 C ATOM 533 CH2 TRP B 15 -10.751 6.423 -5.139 1.00 0.00 C ATOM 0 H TRP B 15 -12.352 2.308 -2.224 1.00 0.00 H new ATOM 0 HA TRP B 15 -11.979 2.445 0.664 1.00 0.00 H new ATOM 0 HB2 TRP B 15 -11.259 4.700 0.868 1.00 0.00 H new ATOM 0 HB3 TRP B 15 -10.180 4.022 -0.335 1.00 0.00 H new ATOM 0 HD1 TRP B 15 -13.149 6.397 0.037 1.00 0.00 H new ATOM 0 HE1 TRP B 15 -13.407 7.832 -2.095 1.00 0.00 H new ATOM 0 HE3 TRP B 15 -9.711 4.051 -2.920 1.00 0.00 H new ATOM 0 HZ2 TRP B 15 -12.249 7.917 -4.738 1.00 0.00 H new ATOM 0 HZ3 TRP B 15 -9.308 4.826 -5.239 1.00 0.00 H new ATOM 0 HH2 TRP B 15 -10.570 6.758 -6.150 1.00 0.00 H new HETATM 544 CA ETA B 16 -15.442 4.794 0.419 1.00 0.00 C HETATM 545 N ETA B 16 -14.023 4.345 0.486 1.00 0.00 N HETATM 546 CB ETA B 16 -15.823 5.468 1.736 1.00 0.00 C HETATM 547 O ETA B 16 -15.240 6.764 1.785 1.00 0.00 O HETATM 0 HO ETA B 16 -15.484 7.201 2.628 1.00 0.00 H new HETATM 0 HN1 ETA B 16 -13.475 4.511 1.330 1.00 0.00 H new HETATM 0 HB2 ETA B 16 -16.907 5.541 1.821 1.00 0.00 H new HETATM 0 HB1 ETA B 16 -15.477 4.869 2.578 1.00 0.00 H new HETATM 0 HA2 ETA B 16 -15.577 5.489 -0.410 1.00 0.00 H new HETATM 0 HA1 ETA B 16 -16.096 3.943 0.231 1.00 0.00 H new TER 554 ETA B 16