USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, 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 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 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 USER MOD ----------------------------------------------------------------- HETATM 1 C FVA A 1 14.289 1.944 -2.238 1.00 0.00 C HETATM 2 N FVA A 1 13.571 3.255 -4.211 1.00 0.00 N HETATM 3 O FVA A 1 15.091 1.222 -1.683 1.00 0.00 O HETATM 4 CA FVA A 1 14.157 1.957 -3.764 1.00 0.00 C HETATM 5 CB FVA A 1 15.536 1.757 -4.412 1.00 0.00 C HETATM 6 CG1 FVA A 1 16.600 2.589 -3.685 1.00 0.00 C HETATM 7 CG2 FVA A 1 15.916 0.277 -4.336 1.00 0.00 C HETATM 14 O1 FVA A 1 15.250 4.609 -4.573 1.00 0.00 O HETATM 16 CN FVA A 1 14.344 4.242 -3.851 1.00 0.00 C HETATM 0 HG23 FVA A 1 15.953 -0.036 -3.293 1.00 0.00 H new HETATM 0 HG22 FVA A 1 15.172 -0.317 -4.867 1.00 0.00 H new HETATM 0 HG21 FVA A 1 16.894 0.128 -4.794 1.00 0.00 H new HETATM 0 HG13 FVA A 1 16.335 3.645 -3.738 1.00 0.00 H new HETATM 0 HG12 FVA A 1 16.653 2.280 -2.641 1.00 0.00 H new HETATM 0 HG11 FVA A 1 17.569 2.434 -4.159 1.00 0.00 H new HETATM 0 HN FVA A 1 14.176 4.741 -2.896 1.00 0.00 H new HETATM 0 HB FVA A 1 15.487 2.081 -5.452 1.00 0.00 H new HETATM 0 HA FVA A 1 13.499 1.143 -4.070 1.00 0.00 H new HETATM 0 H FVA A 1 12.695 3.355 -4.723 1.00 0.00 H new ATOM 20 N GLY A 2 13.507 2.740 -1.558 1.00 0.00 N ATOM 21 CA GLY A 2 13.587 2.774 -0.069 1.00 0.00 C ATOM 22 C GLY A 2 13.667 1.348 0.477 1.00 0.00 C ATOM 23 O GLY A 2 14.729 0.765 0.564 1.00 0.00 O ATOM 0 H GLY A 2 12.817 3.368 -1.970 1.00 0.00 H new ATOM 0 HA2 GLY A 2 14.462 3.343 0.245 1.00 0.00 H new ATOM 0 HA3 GLY A 2 12.713 3.282 0.340 1.00 0.00 H new ATOM 27 N ALA A 3 12.552 0.778 0.848 1.00 0.00 N ATOM 28 CA ALA A 3 12.570 -0.609 1.385 1.00 0.00 C ATOM 29 C ALA A 3 11.140 -1.147 1.474 1.00 0.00 C ATOM 30 O ALA A 3 10.190 -0.403 1.625 1.00 0.00 O ATOM 31 CB ALA A 3 13.203 -0.609 2.777 1.00 0.00 C ATOM 0 H ALA A 3 11.631 1.214 0.802 1.00 0.00 H new ATOM 0 HA ALA A 3 13.153 -1.245 0.720 1.00 0.00 H new ATOM 0 HB1 ALA A 3 13.216 -1.625 3.171 1.00 0.00 H new ATOM 0 HB2 ALA A 3 14.223 -0.231 2.713 1.00 0.00 H new ATOM 0 HB3 ALA A 3 12.621 0.030 3.441 1.00 0.00 H new HETATM 37 N DLE A 4 10.982 -2.441 1.400 1.00 0.00 N HETATM 38 CA DLE A 4 9.621 -3.036 1.501 1.00 0.00 C HETATM 39 CB DLE A 4 9.666 -4.203 2.475 1.00 0.00 C HETATM 40 CG DLE A 4 9.892 -3.732 3.924 1.00 0.00 C HETATM 41 CD1 DLE A 4 10.376 -2.276 3.982 1.00 0.00 C HETATM 42 CD2 DLE A 4 8.580 -3.858 4.691 1.00 0.00 C HETATM 43 C DLE A 4 9.151 -3.559 0.141 1.00 0.00 C HETATM 44 O DLE A 4 9.658 -4.535 -0.377 1.00 0.00 O HETATM 0 HD23 DLE A 4 7.820 -3.238 4.215 1.00 0.00 H new HETATM 0 HD22 DLE A 4 8.255 -4.898 4.687 1.00 0.00 H new HETATM 0 HD21 DLE A 4 8.726 -3.527 5.719 1.00 0.00 H new HETATM 0 HD13 DLE A 4 11.318 -2.184 3.442 1.00 0.00 H new HETATM 0 HD12 DLE A 4 9.630 -1.626 3.524 1.00 0.00 H new HETATM 0 HD11 DLE A 4 10.523 -1.983 5.021 1.00 0.00 H new HETATM 0 HG DLE A 4 10.665 -4.357 4.371 1.00 0.00 H new HETATM 0 HB3 DLE A 4 8.732 -4.761 2.416 1.00 0.00 H new HETATM 0 HB2 DLE A 4 10.465 -4.886 2.186 1.00 0.00 H new HETATM 0 HA DLE A 4 8.930 -2.266 1.844 1.00 0.00 H new HETATM 0 H DLE A 4 11.752 -2.833 1.943 1.00 0.00 H new ATOM 56 N ALA A 5 8.167 -2.929 -0.425 1.00 0.00 N ATOM 57 CA ALA A 5 7.635 -3.384 -1.741 1.00 0.00 C ATOM 58 C ALA A 5 6.482 -2.469 -2.155 1.00 0.00 C ATOM 59 O ALA A 5 5.346 -2.887 -2.257 1.00 0.00 O ATOM 60 CB ALA A 5 7.125 -4.821 -1.618 1.00 0.00 C ATOM 0 H ALA A 5 7.702 -2.111 -0.032 1.00 0.00 H new ATOM 0 HA ALA A 5 8.426 -3.345 -2.490 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.736 -5.153 -2.581 1.00 0.00 H new ATOM 0 HB2 ALA A 5 7.944 -5.473 -1.313 1.00 0.00 H new ATOM 0 HB3 ALA A 5 6.331 -4.863 -0.872 1.00 0.00 H new HETATM 66 N DVA A 6 6.762 -1.219 -2.385 1.00 0.00 N HETATM 67 CA DVA A 6 5.678 -0.277 -2.781 1.00 0.00 C HETATM 68 CB DVA A 6 5.945 0.238 -4.188 1.00 0.00 C HETATM 69 CG1 DVA A 6 6.604 -0.861 -5.023 1.00 0.00 C HETATM 70 CG2 DVA A 6 4.622 0.655 -4.842 1.00 0.00 C HETATM 71 C DVA A 6 5.664 0.900 -1.802 1.00 0.00 C HETATM 72 O DVA A 6 6.693 1.461 -1.497 1.00 0.00 O HETATM 0 HG23 DVA A 6 3.954 -0.205 -4.892 1.00 0.00 H new HETATM 0 HG22 DVA A 6 4.156 1.443 -4.250 1.00 0.00 H new HETATM 0 HG21 DVA A 6 4.814 1.024 -5.850 1.00 0.00 H new HETATM 0 HG13 DVA A 6 7.547 -1.153 -4.561 1.00 0.00 H new HETATM 0 HG12 DVA A 6 5.942 -1.725 -5.075 1.00 0.00 H new HETATM 0 HG11 DVA A 6 6.794 -0.489 -6.030 1.00 0.00 H new HETATM 0 HB DVA A 6 6.611 1.099 -4.135 1.00 0.00 H new HETATM 0 HA DVA A 6 4.716 -0.788 -2.760 1.00 0.00 H new ATOM 82 N VAL A 7 4.520 1.284 -1.299 1.00 0.00 N ATOM 83 CA VAL A 7 4.490 2.414 -0.339 1.00 0.00 C ATOM 84 C VAL A 7 3.260 2.325 0.571 1.00 0.00 C ATOM 85 O VAL A 7 2.391 3.174 0.554 1.00 0.00 O ATOM 86 CB VAL A 7 4.476 3.743 -1.095 1.00 0.00 C ATOM 87 CG1 VAL A 7 4.976 4.856 -0.172 1.00 0.00 C ATOM 88 CG2 VAL A 7 5.389 3.647 -2.317 1.00 0.00 C ATOM 0 H VAL A 7 3.615 0.865 -1.512 1.00 0.00 H new ATOM 0 HA VAL A 7 5.385 2.358 0.281 1.00 0.00 H new ATOM 0 HB VAL A 7 3.460 3.966 -1.420 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.967 5.805 -0.708 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.325 4.926 0.700 1.00 0.00 H new ATOM 0 HG13 VAL A 7 5.992 4.631 0.151 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.378 4.595 -2.855 1.00 0.00 H new ATOM 0 HG22 VAL A 7 6.406 3.425 -1.995 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.035 2.853 -2.974 1.00 0.00 H new HETATM 98 N DVA A 8 3.229 1.333 1.411 1.00 0.00 N HETATM 99 CA DVA A 8 2.113 1.191 2.400 1.00 0.00 C HETATM 100 CB DVA A 8 2.703 1.547 3.752 1.00 0.00 C HETATM 101 CG1 DVA A 8 3.097 3.021 3.758 1.00 0.00 C HETATM 102 CG2 DVA A 8 1.684 1.271 4.853 1.00 0.00 C HETATM 103 C DVA A 8 1.563 -0.249 2.487 1.00 0.00 C HETATM 104 O DVA A 8 2.200 -1.130 3.030 1.00 0.00 O HETATM 0 HG23 DVA A 8 0.791 1.872 4.681 1.00 0.00 H new HETATM 0 HG22 DVA A 8 1.417 0.214 4.845 1.00 0.00 H new HETATM 0 HG21 DVA A 8 2.115 1.529 5.820 1.00 0.00 H new HETATM 0 HG13 DVA A 8 3.836 3.203 2.978 1.00 0.00 H new HETATM 0 HG12 DVA A 8 2.215 3.634 3.572 1.00 0.00 H new HETATM 0 HG11 DVA A 8 3.521 3.280 4.728 1.00 0.00 H new HETATM 0 HB DVA A 8 3.588 0.937 3.935 1.00 0.00 H new HETATM 0 HA DVA A 8 1.286 1.832 2.095 1.00 0.00 H new ATOM 114 N TRP A 9 0.366 -0.492 2.014 1.00 0.00 N ATOM 115 CA TRP A 9 -0.204 -1.869 2.127 1.00 0.00 C ATOM 116 C TRP A 9 -1.399 -2.015 1.185 1.00 0.00 C ATOM 117 O TRP A 9 -2.502 -1.664 1.528 1.00 0.00 O ATOM 118 CB TRP A 9 -0.695 -2.102 3.561 1.00 0.00 C ATOM 119 CG TRP A 9 -0.956 -3.559 3.774 1.00 0.00 C ATOM 120 CD1 TRP A 9 -2.137 -4.078 4.178 1.00 0.00 C ATOM 121 CD2 TRP A 9 -0.048 -4.688 3.610 1.00 0.00 C ATOM 122 NE1 TRP A 9 -2.016 -5.452 4.268 1.00 0.00 N ATOM 123 CE2 TRP A 9 -0.748 -5.877 3.929 1.00 0.00 C ATOM 124 CE3 TRP A 9 1.298 -4.798 3.217 1.00 0.00 C ATOM 125 CZ2 TRP A 9 -0.134 -7.129 3.862 1.00 0.00 C ATOM 126 CZ3 TRP A 9 1.919 -6.057 3.148 1.00 0.00 C ATOM 127 CH2 TRP A 9 1.204 -7.219 3.470 1.00 0.00 C ATOM 0 H TRP A 9 -0.235 0.195 1.559 1.00 0.00 H new ATOM 0 HA TRP A 9 0.569 -2.592 1.866 1.00 0.00 H new ATOM 0 HB2 TRP A 9 0.051 -1.748 4.273 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -1.605 -1.529 3.742 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -3.030 -3.511 4.395 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.772 -6.076 4.551 1.00 0.00 H new ATOM 0 HE3 TRP A 9 1.858 -3.909 2.967 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -0.689 -8.021 4.111 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 2.953 -6.130 2.845 1.00 0.00 H new ATOM 0 HH2 TRP A 9 1.687 -8.183 3.415 1.00 0.00 H new HETATM 138 N DLE A 10 -1.203 -2.522 0.004 1.00 0.00 N HETATM 139 CA DLE A 10 -2.361 -2.664 -0.924 1.00 0.00 C HETATM 140 CB DLE A 10 -2.323 -4.017 -1.658 1.00 0.00 C HETATM 141 CG DLE A 10 -0.929 -4.646 -1.582 1.00 0.00 C HETATM 142 CD1 DLE A 10 -1.027 -6.134 -1.927 1.00 0.00 C HETATM 143 CD2 DLE A 10 0.001 -3.960 -2.579 1.00 0.00 C HETATM 144 C DLE A 10 -2.362 -1.507 -1.922 1.00 0.00 C HETATM 145 O DLE A 10 -1.406 -1.276 -2.633 1.00 0.00 O HETATM 0 HD23 DLE A 10 -0.394 -4.080 -3.588 1.00 0.00 H new HETATM 0 HD22 DLE A 10 0.071 -2.899 -2.341 1.00 0.00 H new HETATM 0 HD21 DLE A 10 0.992 -4.411 -2.522 1.00 0.00 H new HETATM 0 HD13 DLE A 10 -1.690 -6.629 -1.217 1.00 0.00 H new HETATM 0 HD12 DLE A 10 -1.424 -6.248 -2.936 1.00 0.00 H new HETATM 0 HD11 DLE A 10 -0.036 -6.586 -1.874 1.00 0.00 H new HETATM 0 HG DLE A 10 -0.533 -4.524 -0.574 1.00 0.00 H new HETATM 0 HB3 DLE A 10 -3.055 -4.694 -1.218 1.00 0.00 H new HETATM 0 HB2 DLE A 10 -2.606 -3.876 -2.701 1.00 0.00 H new HETATM 0 HA DLE A 10 -3.281 -2.634 -0.341 1.00 0.00 H new HETATM 0 H DLE A 10 -0.518 -3.273 0.083 1.00 0.00 H new ATOM 157 N TRP A 11 -3.434 -0.766 -1.956 1.00 0.00 N ATOM 158 CA TRP A 11 -3.523 0.396 -2.877 1.00 0.00 C ATOM 159 C TRP A 11 -4.894 1.053 -2.709 1.00 0.00 C ATOM 160 O TRP A 11 -5.901 0.544 -3.158 1.00 0.00 O ATOM 161 CB TRP A 11 -3.343 -0.062 -4.320 1.00 0.00 C ATOM 162 CG TRP A 11 -3.282 1.141 -5.202 1.00 0.00 C ATOM 163 CD1 TRP A 11 -4.336 1.921 -5.510 1.00 0.00 C ATOM 164 CD2 TRP A 11 -2.134 1.722 -5.880 1.00 0.00 C ATOM 165 NE1 TRP A 11 -3.915 2.939 -6.346 1.00 0.00 N ATOM 166 CE2 TRP A 11 -2.563 2.857 -6.604 1.00 0.00 C ATOM 167 CE3 TRP A 11 -0.779 1.371 -5.939 1.00 0.00 C ATOM 168 CZ2 TRP A 11 -1.674 3.621 -7.362 1.00 0.00 C ATOM 169 CZ3 TRP A 11 0.123 2.135 -6.699 1.00 0.00 C ATOM 170 CH2 TRP A 11 -0.326 3.258 -7.411 1.00 0.00 C ATOM 0 H TRP A 11 -4.260 -0.919 -1.378 1.00 0.00 H new ATOM 0 HA TRP A 11 -2.736 1.112 -2.640 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -2.430 -0.649 -4.419 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.170 -0.707 -4.617 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -5.347 1.775 -5.160 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.528 3.661 -6.725 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.425 0.507 -5.396 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -2.025 4.485 -7.906 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 1.166 1.857 -6.735 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.370 3.841 -7.996 1.00 0.00 H new HETATM 181 N DLE A 12 -4.935 2.175 -2.050 1.00 0.00 N HETATM 182 CA DLE A 12 -6.236 2.872 -1.831 1.00 0.00 C HETATM 183 CB DLE A 12 -6.172 4.289 -2.410 1.00 0.00 C HETATM 184 CG DLE A 12 -5.478 4.265 -3.774 1.00 0.00 C HETATM 185 CD1 DLE A 12 -6.523 4.076 -4.877 1.00 0.00 C HETATM 186 CD2 DLE A 12 -4.745 5.590 -3.992 1.00 0.00 C HETATM 187 C DLE A 12 -6.508 2.955 -0.326 1.00 0.00 C HETATM 188 O DLE A 12 -5.739 2.469 0.478 1.00 0.00 O HETATM 0 HD23 DLE A 12 -5.461 6.411 -3.962 1.00 0.00 H new HETATM 0 HD22 DLE A 12 -4.001 5.728 -3.207 1.00 0.00 H new HETATM 0 HD21 DLE A 12 -4.249 5.576 -4.963 1.00 0.00 H new HETATM 0 HD13 DLE A 12 -7.050 3.134 -4.722 1.00 0.00 H new HETATM 0 HD12 DLE A 12 -7.236 4.900 -4.848 1.00 0.00 H new HETATM 0 HD11 DLE A 12 -6.028 4.059 -5.848 1.00 0.00 H new HETATM 0 HG DLE A 12 -4.765 3.441 -3.805 1.00 0.00 H new HETATM 0 HB3 DLE A 12 -7.178 4.695 -2.512 1.00 0.00 H new HETATM 0 HB2 DLE A 12 -5.631 4.945 -1.729 1.00 0.00 H new HETATM 0 HA DLE A 12 -7.033 2.318 -2.327 1.00 0.00 H new ATOM 200 N TRP A 13 -7.589 3.575 0.064 1.00 0.00 N ATOM 201 CA TRP A 13 -7.892 3.691 1.521 1.00 0.00 C ATOM 202 C TRP A 13 -9.194 2.951 1.842 1.00 0.00 C ATOM 203 O TRP A 13 -10.276 3.471 1.656 1.00 0.00 O ATOM 204 CB TRP A 13 -8.040 5.169 1.890 1.00 0.00 C ATOM 205 CG TRP A 13 -8.617 5.289 3.265 1.00 0.00 C ATOM 206 CD1 TRP A 13 -9.888 5.661 3.544 1.00 0.00 C ATOM 207 CD2 TRP A 13 -7.971 5.044 4.548 1.00 0.00 C ATOM 208 NE1 TRP A 13 -10.062 5.659 4.915 1.00 0.00 N ATOM 209 CE2 TRP A 13 -8.910 5.285 5.578 1.00 0.00 C ATOM 210 CE3 TRP A 13 -6.674 4.639 4.914 1.00 0.00 C ATOM 211 CZ2 TRP A 13 -8.575 5.131 6.924 1.00 0.00 C ATOM 212 CZ3 TRP A 13 -6.334 4.482 6.268 1.00 0.00 C ATOM 213 CH2 TRP A 13 -7.282 4.728 7.271 1.00 0.00 C ATOM 0 H TRP A 13 -8.273 4.004 -0.559 1.00 0.00 H new ATOM 0 HA TRP A 13 -7.078 3.248 2.096 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -7.070 5.663 1.848 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -8.685 5.671 1.169 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -10.642 5.917 2.815 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -10.936 5.904 5.381 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -5.936 4.448 4.149 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -9.310 5.322 7.692 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -5.336 4.170 6.538 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -7.014 4.606 8.310 1.00 0.00 H new HETATM 224 N DLE A 14 -9.098 1.743 2.329 1.00 0.00 N HETATM 225 CA DLE A 14 -10.332 0.976 2.666 1.00 0.00 C HETATM 226 CB DLE A 14 -10.096 0.159 3.937 1.00 0.00 C HETATM 227 CG DLE A 14 -10.006 1.100 5.139 1.00 0.00 C HETATM 228 CD1 DLE A 14 -11.275 1.949 5.220 1.00 0.00 C HETATM 229 CD2 DLE A 14 -9.862 0.278 6.422 1.00 0.00 C HETATM 230 C DLE A 14 -10.677 0.036 1.509 1.00 0.00 C HETATM 231 O DLE A 14 -9.901 -0.147 0.594 1.00 0.00 O HETATM 0 HD23 DLE A 14 -10.728 -0.374 6.536 1.00 0.00 H new HETATM 0 HD22 DLE A 14 -8.957 -0.327 6.367 1.00 0.00 H new HETATM 0 HD21 DLE A 14 -9.798 0.949 7.279 1.00 0.00 H new HETATM 0 HD13 DLE A 14 -11.379 2.536 4.307 1.00 0.00 H new HETATM 0 HD12 DLE A 14 -12.142 1.298 5.334 1.00 0.00 H new HETATM 0 HD11 DLE A 14 -11.210 2.619 6.077 1.00 0.00 H new HETATM 0 HG DLE A 14 -9.139 1.751 5.024 1.00 0.00 H new HETATM 0 HB3 DLE A 14 -10.908 -0.554 4.080 1.00 0.00 H new HETATM 0 HB2 DLE A 14 -9.177 -0.419 3.845 1.00 0.00 H new HETATM 0 HA DLE A 14 -11.157 1.668 2.831 1.00 0.00 H new HETATM 0 H DLE A 14 -8.272 1.666 2.922 1.00 0.00 H new ATOM 243 N TRP A 15 -11.838 -0.560 1.544 1.00 0.00 N ATOM 244 CA TRP A 15 -12.234 -1.484 0.443 1.00 0.00 C ATOM 245 C TRP A 15 -13.659 -1.994 0.690 1.00 0.00 C ATOM 246 O TRP A 15 -14.339 -1.552 1.594 1.00 0.00 O ATOM 247 CB TRP A 15 -11.249 -2.662 0.385 1.00 0.00 C ATOM 248 CG TRP A 15 -11.613 -3.697 1.403 1.00 0.00 C ATOM 249 CD1 TRP A 15 -12.392 -4.777 1.164 1.00 0.00 C ATOM 250 CD2 TRP A 15 -11.228 -3.773 2.807 1.00 0.00 C ATOM 251 NE1 TRP A 15 -12.513 -5.509 2.331 1.00 0.00 N ATOM 252 CE2 TRP A 15 -11.813 -4.931 3.373 1.00 0.00 C ATOM 253 CE3 TRP A 15 -10.438 -2.957 3.636 1.00 0.00 C ATOM 254 CZ2 TRP A 15 -11.621 -5.267 4.713 1.00 0.00 C ATOM 255 CZ3 TRP A 15 -10.242 -3.292 4.986 1.00 0.00 C ATOM 256 CH2 TRP A 15 -10.832 -4.445 5.523 1.00 0.00 C ATOM 0 H TRP A 15 -12.528 -0.447 2.286 1.00 0.00 H new ATOM 0 HA TRP A 15 -12.209 -0.954 -0.509 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -11.259 -3.104 -0.611 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -10.235 -2.306 0.566 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -12.845 -5.027 0.216 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -13.053 -6.370 2.413 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -9.979 -2.067 3.232 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -12.079 -6.156 5.122 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -9.633 -2.658 5.614 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -10.677 -4.698 6.561 1.00 0.00 H new HETATM 267 CA ETA A 16 -15.492 -3.459 0.084 1.00 0.00 C HETATM 268 N ETA A 16 -14.114 -2.922 -0.107 1.00 0.00 N HETATM 269 CB ETA A 16 -16.502 -2.540 -0.604 1.00 0.00 C HETATM 270 O ETA A 16 -17.718 -2.546 0.131 1.00 0.00 O HETATM 0 HO ETA A 16 -18.367 -1.956 -0.306 1.00 0.00 H new HETATM 0 HB2 ETA A 16 -16.106 -1.526 -0.666 1.00 0.00 H new HETATM 0 HB1 ETA A 16 -16.679 -2.876 -1.626 1.00 0.00 H new HETATM 0 HA2 ETA A 16 -15.561 -4.465 -0.329 1.00 0.00 H new HETATM 0 HA1 ETA A 16 -15.719 -3.534 1.147 1.00 0.00 H new TER 277 ETA A 16 HETATM 278 C FVA B 1 14.556 -4.665 2.093 1.00 0.00 C HETATM 279 N FVA B 1 14.148 -5.580 4.347 1.00 0.00 N HETATM 280 O FVA B 1 15.439 -4.615 1.259 1.00 0.00 O HETATM 281 CA FVA B 1 14.862 -4.515 3.584 1.00 0.00 C HETATM 282 CB FVA B 1 16.370 -4.650 3.808 1.00 0.00 C HETATM 283 CG1 FVA B 1 17.091 -3.469 3.158 1.00 0.00 C HETATM 284 CG2 FVA B 1 16.661 -4.659 5.310 1.00 0.00 C HETATM 291 O1 FVA B 1 13.717 -5.173 6.454 1.00 0.00 O HETATM 293 CN FVA B 1 13.416 -5.040 5.284 1.00 0.00 C HETATM 0 HG23 FVA B 1 16.309 -3.728 5.754 1.00 0.00 H new HETATM 0 HG22 FVA B 1 16.147 -5.500 5.775 1.00 0.00 H new HETATM 0 HG21 FVA B 1 17.735 -4.755 5.472 1.00 0.00 H new HETATM 0 HG13 FVA B 1 16.883 -3.460 2.088 1.00 0.00 H new HETATM 0 HG12 FVA B 1 16.740 -2.538 3.604 1.00 0.00 H new HETATM 0 HG11 FVA B 1 18.165 -3.566 3.318 1.00 0.00 H new HETATM 0 HN FVA B 1 12.529 -4.466 5.015 1.00 0.00 H new HETATM 0 HB FVA B 1 16.722 -5.580 3.362 1.00 0.00 H new HETATM 0 HA FVA B 1 14.529 -3.536 3.929 1.00 0.00 H new HETATM 0 H FVA B 1 14.221 -6.581 4.164 1.00 0.00 H new ATOM 297 N GLY B 2 13.310 -4.851 1.749 1.00 0.00 N ATOM 298 CA GLY B 2 12.948 -5.005 0.311 1.00 0.00 C ATOM 299 C GLY B 2 13.252 -3.704 -0.434 1.00 0.00 C ATOM 300 O GLY B 2 14.395 -3.352 -0.648 1.00 0.00 O ATOM 0 H GLY B 2 12.528 -4.903 2.401 1.00 0.00 H new ATOM 0 HA2 GLY B 2 13.509 -5.829 -0.130 1.00 0.00 H new ATOM 0 HA3 GLY B 2 11.891 -5.253 0.216 1.00 0.00 H new ATOM 304 N ALA B 3 12.236 -2.986 -0.830 1.00 0.00 N ATOM 305 CA ALA B 3 12.467 -1.711 -1.558 1.00 0.00 C ATOM 306 C ALA B 3 11.167 -0.902 -1.625 1.00 0.00 C ATOM 307 O ALA B 3 10.079 -1.446 -1.701 1.00 0.00 O ATOM 308 CB ALA B 3 12.951 -2.016 -2.977 1.00 0.00 C ATOM 0 H ALA B 3 11.257 -3.229 -0.680 1.00 0.00 H new ATOM 0 HA ALA B 3 13.222 -1.129 -1.029 1.00 0.00 H new ATOM 0 HB1 ALA B 3 13.121 -1.082 -3.512 1.00 0.00 H new ATOM 0 HB2 ALA B 3 13.881 -2.582 -2.930 1.00 0.00 H new ATOM 0 HB3 ALA B 3 12.196 -2.602 -3.501 1.00 0.00 H new HETATM 314 N DLE B 4 11.274 0.400 -1.619 1.00 0.00 N HETATM 315 CA DLE B 4 10.053 1.250 -1.706 1.00 0.00 C HETATM 316 CB DLE B 4 10.249 2.289 -2.804 1.00 0.00 C HETATM 317 CG DLE B 4 10.286 1.648 -4.206 1.00 0.00 C HETATM 318 CD1 DLE B 4 10.447 0.123 -4.136 1.00 0.00 C HETATM 319 CD2 DLE B 4 8.989 1.986 -4.935 1.00 0.00 C HETATM 320 C DLE B 4 9.801 1.982 -0.385 1.00 0.00 C HETATM 321 O DLE B 4 10.547 2.856 0.011 1.00 0.00 O HETATM 0 HD23 DLE B 4 8.142 1.594 -4.372 1.00 0.00 H new HETATM 0 HD22 DLE B 4 8.894 3.068 -5.026 1.00 0.00 H new HETATM 0 HD21 DLE B 4 9.003 1.538 -5.929 1.00 0.00 H new HETATM 0 HD13 DLE B 4 11.378 -0.121 -3.625 1.00 0.00 H new HETATM 0 HD12 DLE B 4 9.609 -0.307 -3.587 1.00 0.00 H new HETATM 0 HD11 DLE B 4 10.468 -0.287 -5.146 1.00 0.00 H new HETATM 0 HG DLE B 4 11.148 2.047 -4.741 1.00 0.00 H new HETATM 0 HB3 DLE B 4 9.441 3.019 -2.760 1.00 0.00 H new HETATM 0 HB2 DLE B 4 11.178 2.831 -2.629 1.00 0.00 H new HETATM 0 HA DLE B 4 9.200 0.608 -1.925 1.00 0.00 H new HETATM 0 H DLE B 4 12.061 0.572 -2.244 1.00 0.00 H new ATOM 333 N ALA B 5 8.736 1.645 0.278 1.00 0.00 N ATOM 334 CA ALA B 5 8.391 2.315 1.563 1.00 0.00 C ATOM 335 C ALA B 5 7.078 1.725 2.081 1.00 0.00 C ATOM 336 O ALA B 5 6.092 2.417 2.246 1.00 0.00 O ATOM 337 CB ALA B 5 8.221 3.817 1.328 1.00 0.00 C ATOM 0 H ALA B 5 8.078 0.924 -0.018 1.00 0.00 H new ATOM 0 HA ALA B 5 9.185 2.157 2.293 1.00 0.00 H new ATOM 0 HB1 ALA B 5 7.969 4.306 2.269 1.00 0.00 H new ATOM 0 HB2 ALA B 5 9.152 4.232 0.941 1.00 0.00 H new ATOM 0 HB3 ALA B 5 7.421 3.984 0.606 1.00 0.00 H new HETATM 343 N DVA B 6 7.054 0.447 2.316 1.00 0.00 N HETATM 344 CA DVA B 6 5.806 -0.207 2.800 1.00 0.00 C HETATM 345 CB DVA B 6 6.029 -0.746 4.206 1.00 0.00 C HETATM 346 CG1 DVA B 6 6.996 0.168 4.964 1.00 0.00 C HETATM 347 CG2 DVA B 6 4.691 -0.808 4.951 1.00 0.00 C HETATM 348 C DVA B 6 5.486 -1.371 1.855 1.00 0.00 C HETATM 349 O DVA B 6 6.337 -2.192 1.585 1.00 0.00 O HETATM 0 HG23 DVA B 6 4.261 0.192 5.011 1.00 0.00 H new HETATM 0 HG22 DVA B 6 4.007 -1.466 4.415 1.00 0.00 H new HETATM 0 HG21 DVA B 6 4.852 -1.194 5.957 1.00 0.00 H new HETATM 0 HG13 DVA B 6 7.949 0.206 4.437 1.00 0.00 H new HETATM 0 HG12 DVA B 6 6.575 1.172 5.025 1.00 0.00 H new HETATM 0 HG11 DVA B 6 7.152 -0.222 5.970 1.00 0.00 H new HETATM 0 HB DVA B 6 6.456 -1.747 4.143 1.00 0.00 H new HETATM 0 HA DVA B 6 4.984 0.508 2.819 1.00 0.00 H new ATOM 359 N VAL B 7 4.287 -1.467 1.335 1.00 0.00 N ATOM 360 CA VAL B 7 3.995 -2.588 0.407 1.00 0.00 C ATOM 361 C VAL B 7 2.786 -2.265 -0.483 1.00 0.00 C ATOM 362 O VAL B 7 1.798 -2.966 -0.484 1.00 0.00 O ATOM 363 CB VAL B 7 3.718 -3.881 1.187 1.00 0.00 C ATOM 364 CG1 VAL B 7 4.312 -5.070 0.430 1.00 0.00 C ATOM 365 CG2 VAL B 7 4.353 -3.805 2.579 1.00 0.00 C ATOM 0 H VAL B 7 3.513 -0.826 1.512 1.00 0.00 H new ATOM 0 HA VAL B 7 4.873 -2.728 -0.224 1.00 0.00 H new ATOM 0 HB VAL B 7 2.640 -4.006 1.290 1.00 0.00 H new ATOM 0 HG11 VAL B 7 4.116 -5.988 0.983 1.00 0.00 H new ATOM 0 HG12 VAL B 7 3.856 -5.137 -0.558 1.00 0.00 H new ATOM 0 HG13 VAL B 7 5.388 -4.933 0.324 1.00 0.00 H new ATOM 0 HG21 VAL B 7 4.150 -4.728 3.123 1.00 0.00 H new ATOM 0 HG22 VAL B 7 5.430 -3.672 2.481 1.00 0.00 H new ATOM 0 HG23 VAL B 7 3.931 -2.961 3.126 1.00 0.00 H new HETATM 375 N DVA B 8 2.899 -1.247 -1.287 1.00 0.00 N HETATM 376 CA DVA B 8 1.800 -0.897 -2.248 1.00 0.00 C HETATM 377 CB DVA B 8 2.283 -1.330 -3.624 1.00 0.00 C HETATM 378 CG1 DVA B 8 2.460 -2.845 -3.645 1.00 0.00 C HETATM 379 CG2 DVA B 8 1.280 -0.903 -4.693 1.00 0.00 C HETATM 380 C DVA B 8 1.514 0.620 -2.301 1.00 0.00 C HETATM 381 O DVA B 8 2.249 1.371 -2.909 1.00 0.00 O HETATM 0 HG23 DVA B 8 0.314 -1.367 -4.492 1.00 0.00 H new HETATM 0 HG22 DVA B 8 1.172 0.182 -4.678 1.00 0.00 H new HETATM 0 HG21 DVA B 8 1.637 -1.218 -5.673 1.00 0.00 H new HETATM 0 HG13 DVA B 8 3.194 -3.136 -2.894 1.00 0.00 H new HETATM 0 HG12 DVA B 8 1.507 -3.326 -3.426 1.00 0.00 H new HETATM 0 HG11 DVA B 8 2.806 -3.157 -4.630 1.00 0.00 H new HETATM 0 HB DVA B 8 3.239 -0.852 -3.836 1.00 0.00 H new HETATM 0 HA DVA B 8 0.881 -1.390 -1.931 1.00 0.00 H new ATOM 391 N TRP B 9 0.430 1.082 -1.723 1.00 0.00 N ATOM 392 CA TRP B 9 0.132 2.548 -1.810 1.00 0.00 C ATOM 393 C TRP B 9 -0.987 2.938 -0.838 1.00 0.00 C ATOM 394 O TRP B 9 -2.105 3.169 -1.245 1.00 0.00 O ATOM 395 CB TRP B 9 -0.339 2.885 -3.229 1.00 0.00 C ATOM 396 CG TRP B 9 0.073 4.273 -3.583 1.00 0.00 C ATOM 397 CD1 TRP B 9 -0.759 5.328 -3.605 1.00 0.00 C ATOM 398 CD2 TRP B 9 1.385 4.774 -3.974 1.00 0.00 C ATOM 399 NE1 TRP B 9 -0.050 6.455 -3.976 1.00 0.00 N ATOM 400 CE2 TRP B 9 1.279 6.165 -4.214 1.00 0.00 C ATOM 401 CE3 TRP B 9 2.643 4.168 -4.138 1.00 0.00 C ATOM 402 CZ2 TRP B 9 2.380 6.927 -4.604 1.00 0.00 C ATOM 403 CZ3 TRP B 9 3.754 4.932 -4.531 1.00 0.00 C ATOM 404 CH2 TRP B 9 3.624 6.308 -4.763 1.00 0.00 C ATOM 0 H TRP B 9 -0.248 0.522 -1.206 1.00 0.00 H new ATOM 0 HA TRP B 9 1.041 3.094 -1.557 1.00 0.00 H new ATOM 0 HB2 TRP B 9 0.086 2.177 -3.941 1.00 0.00 H new ATOM 0 HB3 TRP B 9 -1.423 2.790 -3.294 1.00 0.00 H new ATOM 0 HD1 TRP B 9 -1.813 5.300 -3.370 1.00 0.00 H new ATOM 0 HE1 TRP B 9 -0.458 7.386 -4.063 1.00 0.00 H new ATOM 0 HE3 TRP B 9 2.756 3.109 -3.961 1.00 0.00 H new ATOM 0 HZ2 TRP B 9 2.273 7.987 -4.782 1.00 0.00 H new ATOM 0 HZ3 TRP B 9 4.715 4.456 -4.655 1.00 0.00 H new ATOM 0 HH2 TRP B 9 4.483 6.889 -5.064 1.00 0.00 H new HETATM 415 N DLE B 10 -0.712 3.026 0.433 1.00 0.00 N HETATM 416 CA DLE B 10 -1.800 3.414 1.380 1.00 0.00 C HETATM 417 CB DLE B 10 -1.422 4.678 2.173 1.00 0.00 C HETATM 418 CG DLE B 10 0.057 4.658 2.567 1.00 0.00 C HETATM 419 CD1 DLE B 10 0.525 6.085 2.854 1.00 0.00 C HETATM 420 CD2 DLE B 10 0.235 3.808 3.824 1.00 0.00 C HETATM 421 C DLE B 10 -2.090 2.258 2.338 1.00 0.00 C HETATM 422 O DLE B 10 -1.248 1.839 3.107 1.00 0.00 O HETATM 0 HD23 DLE B 10 -0.353 4.234 4.637 1.00 0.00 H new HETATM 0 HD22 DLE B 10 -0.103 2.791 3.626 1.00 0.00 H new HETATM 0 HD21 DLE B 10 1.288 3.792 4.107 1.00 0.00 H new HETATM 0 HD13 DLE B 10 0.394 6.697 1.962 1.00 0.00 H new HETATM 0 HD12 DLE B 10 -0.063 6.504 3.670 1.00 0.00 H new HETATM 0 HD11 DLE B 10 1.578 6.073 3.135 1.00 0.00 H new HETATM 0 HG DLE B 10 0.645 4.236 1.752 1.00 0.00 H new HETATM 0 HB3 DLE B 10 -1.630 5.564 1.573 1.00 0.00 H new HETATM 0 HB2 DLE B 10 -2.039 4.748 3.069 1.00 0.00 H new HETATM 0 HA DLE B 10 -2.696 3.636 0.800 1.00 0.00 H new ATOM 434 N TRP B 11 -3.282 1.733 2.279 1.00 0.00 N ATOM 435 CA TRP B 11 -3.655 0.599 3.158 1.00 0.00 C ATOM 436 C TRP B 11 -5.106 0.212 2.876 1.00 0.00 C ATOM 437 O TRP B 11 -6.033 0.924 3.210 1.00 0.00 O ATOM 438 CB TRP B 11 -3.498 0.990 4.622 1.00 0.00 C ATOM 439 CG TRP B 11 -3.352 -0.255 5.431 1.00 0.00 C ATOM 440 CD1 TRP B 11 -4.360 -1.087 5.749 1.00 0.00 C ATOM 441 CD2 TRP B 11 -2.152 -0.833 6.006 1.00 0.00 C ATOM 442 NE1 TRP B 11 -3.860 -2.134 6.502 1.00 0.00 N ATOM 443 CE2 TRP B 11 -2.500 -2.021 6.686 1.00 0.00 C ATOM 444 CE3 TRP B 11 -0.812 -0.438 6.004 1.00 0.00 C ATOM 445 CZ2 TRP B 11 -1.544 -2.792 7.345 1.00 0.00 C ATOM 446 CZ3 TRP B 11 0.159 -1.208 6.664 1.00 0.00 C ATOM 447 CH2 TRP B 11 -0.207 -2.384 7.335 1.00 0.00 C ATOM 0 H TRP B 11 -4.020 2.048 1.650 1.00 0.00 H new ATOM 0 HA TRP B 11 -2.999 -0.248 2.956 1.00 0.00 H new ATOM 0 HB2 TRP B 11 -2.626 1.631 4.752 1.00 0.00 H new ATOM 0 HB3 TRP B 11 -4.365 1.560 4.957 1.00 0.00 H new ATOM 0 HD1 TRP B 11 -5.393 -0.958 5.463 1.00 0.00 H new ATOM 0 HE1 TRP B 11 -4.428 -2.895 6.875 1.00 0.00 H new ATOM 0 HE3 TRP B 11 -0.521 0.467 5.491 1.00 0.00 H new ATOM 0 HZ2 TRP B 11 -1.834 -3.697 7.859 1.00 0.00 H new ATOM 0 HZ3 TRP B 11 1.192 -0.893 6.655 1.00 0.00 H new ATOM 0 HH2 TRP B 11 0.542 -2.973 7.843 1.00 0.00 H new HETATM 458 N DLE B 12 -5.301 -0.907 2.247 1.00 0.00 N HETATM 459 CA DLE B 12 -6.681 -1.361 1.909 1.00 0.00 C HETATM 460 CB DLE B 12 -6.891 -2.827 2.330 1.00 0.00 C HETATM 461 CG DLE B 12 -5.887 -3.243 3.413 1.00 0.00 C HETATM 462 CD1 DLE B 12 -6.453 -2.912 4.794 1.00 0.00 C HETATM 463 CD2 DLE B 12 -5.645 -4.751 3.319 1.00 0.00 C HETATM 464 C DLE B 12 -6.875 -1.252 0.393 1.00 0.00 C HETATM 465 O DLE B 12 -6.151 -0.548 -0.284 1.00 0.00 O HETATM 0 HD23 DLE B 12 -6.586 -5.281 3.469 1.00 0.00 H new HETATM 0 HD22 DLE B 12 -5.244 -4.995 2.335 1.00 0.00 H new HETATM 0 HD21 DLE B 12 -4.932 -5.054 4.086 1.00 0.00 H new HETATM 0 HD13 DLE B 12 -6.637 -1.840 4.864 1.00 0.00 H new HETATM 0 HD12 DLE B 12 -7.389 -3.451 4.943 1.00 0.00 H new HETATM 0 HD11 DLE B 12 -5.738 -3.209 5.561 1.00 0.00 H new HETATM 0 HG DLE B 12 -4.951 -2.705 3.266 1.00 0.00 H new HETATM 0 HB3 DLE B 12 -7.907 -2.959 2.702 1.00 0.00 H new HETATM 0 HB2 DLE B 12 -6.783 -3.477 1.461 1.00 0.00 H new HETATM 0 HA DLE B 12 -7.399 -0.736 2.440 1.00 0.00 H new HETATM 0 H DLE B 12 -4.649 -1.549 2.697 1.00 0.00 H new ATOM 477 N TRP B 13 -7.836 -1.952 -0.149 1.00 0.00 N ATOM 478 CA TRP B 13 -8.058 -1.897 -1.625 1.00 0.00 C ATOM 479 C TRP B 13 -9.230 -0.968 -1.953 1.00 0.00 C ATOM 480 O TRP B 13 -10.329 -1.139 -1.465 1.00 0.00 O ATOM 481 CB TRP B 13 -8.370 -3.302 -2.142 1.00 0.00 C ATOM 482 CG TRP B 13 -8.104 -3.361 -3.613 1.00 0.00 C ATOM 483 CD1 TRP B 13 -8.788 -2.667 -4.552 1.00 0.00 C ATOM 484 CD2 TRP B 13 -7.100 -4.138 -4.329 1.00 0.00 C ATOM 485 NE1 TRP B 13 -8.268 -2.969 -5.798 1.00 0.00 N ATOM 486 CE2 TRP B 13 -7.227 -3.871 -5.713 1.00 0.00 C ATOM 487 CE3 TRP B 13 -6.102 -5.040 -3.917 1.00 0.00 C ATOM 488 CZ2 TRP B 13 -6.394 -4.476 -6.655 1.00 0.00 C ATOM 489 CZ3 TRP B 13 -5.262 -5.651 -4.862 1.00 0.00 C ATOM 490 CH2 TRP B 13 -5.407 -5.370 -6.228 1.00 0.00 C ATOM 0 H TRP B 13 -8.476 -2.558 0.364 1.00 0.00 H new ATOM 0 HA TRP B 13 -7.157 -1.514 -2.104 1.00 0.00 H new ATOM 0 HB2 TRP B 13 -7.757 -4.038 -1.621 1.00 0.00 H new ATOM 0 HB3 TRP B 13 -9.411 -3.553 -1.939 1.00 0.00 H new ATOM 0 HD1 TRP B 13 -9.606 -1.988 -4.360 1.00 0.00 H new ATOM 0 HE1 TRP B 13 -8.612 -2.573 -6.673 1.00 0.00 H new ATOM 0 HE3 TRP B 13 -5.981 -5.264 -2.867 1.00 0.00 H new ATOM 0 HZ2 TRP B 13 -6.511 -4.256 -7.706 1.00 0.00 H new ATOM 0 HZ3 TRP B 13 -4.499 -6.342 -4.534 1.00 0.00 H new ATOM 0 HH2 TRP B 13 -4.757 -5.843 -6.949 1.00 0.00 H new HETATM 501 N DLE B 14 -9.005 0.010 -2.791 1.00 0.00 N HETATM 502 CA DLE B 14 -10.105 0.945 -3.164 1.00 0.00 C HETATM 503 CB DLE B 14 -9.613 1.899 -4.255 1.00 0.00 C HETATM 504 CG DLE B 14 -9.960 1.326 -5.631 1.00 0.00 C HETATM 505 CD1 DLE B 14 -11.473 1.136 -5.740 1.00 0.00 C HETATM 506 CD2 DLE B 14 -9.489 2.293 -6.719 1.00 0.00 C HETATM 507 C DLE B 14 -10.535 1.751 -1.937 1.00 0.00 C HETATM 508 O DLE B 14 -9.833 1.820 -0.948 1.00 0.00 O HETATM 0 HD23 DLE B 14 -9.985 3.255 -6.590 1.00 0.00 H new HETATM 0 HD22 DLE B 14 -8.410 2.428 -6.643 1.00 0.00 H new HETATM 0 HD21 DLE B 14 -9.736 1.886 -7.699 1.00 0.00 H new HETATM 0 HD13 DLE B 14 -11.810 0.447 -4.965 1.00 0.00 H new HETATM 0 HD12 DLE B 14 -11.971 2.097 -5.612 1.00 0.00 H new HETATM 0 HD11 DLE B 14 -11.719 0.728 -6.720 1.00 0.00 H new HETATM 0 HG DLE B 14 -9.464 0.364 -5.758 1.00 0.00 H new HETATM 0 HB3 DLE B 14 -10.074 2.879 -4.131 1.00 0.00 H new HETATM 0 HB2 DLE B 14 -8.536 2.041 -4.170 1.00 0.00 H new HETATM 0 HA DLE B 14 -10.956 0.373 -3.535 1.00 0.00 H new HETATM 0 H DLE B 14 -8.098 0.079 -3.253 1.00 0.00 H new ATOM 520 N TRP B 15 -11.687 2.364 -1.995 1.00 0.00 N ATOM 521 CA TRP B 15 -12.164 3.167 -0.835 1.00 0.00 C ATOM 522 C TRP B 15 -13.359 2.465 -0.186 1.00 0.00 C ATOM 523 O TRP B 15 -13.915 1.533 -0.732 1.00 0.00 O ATOM 524 CB TRP B 15 -12.586 4.557 -1.315 1.00 0.00 C ATOM 525 CG TRP B 15 -11.677 5.586 -0.720 1.00 0.00 C ATOM 526 CD1 TRP B 15 -11.788 6.087 0.532 1.00 0.00 C ATOM 527 CD2 TRP B 15 -10.528 6.246 -1.325 1.00 0.00 C ATOM 528 NE1 TRP B 15 -10.780 7.013 0.733 1.00 0.00 N ATOM 529 CE2 TRP B 15 -9.977 7.146 -0.382 1.00 0.00 C ATOM 530 CE3 TRP B 15 -9.915 6.153 -2.588 1.00 0.00 C ATOM 531 CZ2 TRP B 15 -8.860 7.925 -0.680 1.00 0.00 C ATOM 532 CZ3 TRP B 15 -8.789 6.937 -2.892 1.00 0.00 C ATOM 533 CH2 TRP B 15 -8.263 7.821 -1.940 1.00 0.00 C ATOM 0 H TRP B 15 -12.318 2.343 -2.796 1.00 0.00 H new ATOM 0 HA TRP B 15 -11.360 3.265 -0.105 1.00 0.00 H new ATOM 0 HB2 TRP B 15 -12.545 4.606 -2.403 1.00 0.00 H new ATOM 0 HB3 TRP B 15 -13.618 4.756 -1.025 1.00 0.00 H new ATOM 0 HD1 TRP B 15 -12.540 5.810 1.256 1.00 0.00 H new ATOM 0 HE1 TRP B 15 -10.646 7.534 1.600 1.00 0.00 H new ATOM 0 HE3 TRP B 15 -10.312 5.475 -3.329 1.00 0.00 H new ATOM 0 HZ2 TRP B 15 -8.458 8.604 0.057 1.00 0.00 H new ATOM 0 HZ3 TRP B 15 -8.326 6.858 -3.865 1.00 0.00 H new ATOM 0 HH2 TRP B 15 -7.398 8.421 -2.179 1.00 0.00 H new HETATM 544 CA ETA B 16 -14.915 2.260 1.660 1.00 0.00 C HETATM 545 N ETA B 16 -13.757 2.904 0.977 1.00 0.00 N HETATM 546 CB ETA B 16 -15.256 3.039 2.930 1.00 0.00 C HETATM 547 O ETA B 16 -15.051 2.203 4.061 1.00 0.00 O HETATM 0 HO ETA B 16 -15.267 2.699 4.878 1.00 0.00 H new HETATM 0 HN1 ETA B 16 -13.327 3.737 1.379 1.00 0.00 H new HETATM 0 HB2 ETA B 16 -14.632 3.929 3.003 1.00 0.00 H new HETATM 0 HB1 ETA B 16 -16.292 3.378 2.896 1.00 0.00 H new HETATM 0 HA2 ETA B 16 -15.777 2.236 0.993 1.00 0.00 H new HETATM 0 HA1 ETA B 16 -14.675 1.226 1.908 1.00 0.00 H new TER 554 ETA B 16