*HEADER DE NOVO PROTEIN, ANTIMICROBIAL PROTEIN 01-DEC-08 SMS20061 *TITLE SOLUTION STRUCTURE OF DESIGNED PEPTIDE GG8WF IN THE PRESENCE OF LPS *TITLE 2 BILAYER *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: GG8WF; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT; *SOURCE 4 ORGANISM_TAXID: 32630; *SOURCE 5 OTHER_DETAILS: CHEMICAL SYNTHESIS *KEYWDS DESIGNED PEPTIDE, LPS, TRNOE, ANTIMICROBIAL PEPTIDE, DE NOVO PROTEIN, *KEYWDS 2 ANTIMICROBIAL PROTEIN *EXPDTA SOLUTION NMR *NUMMDL 20 *AUTHOR A.BHUNIA, S.BHATTACHARJYA 1 GLY QA 2 TRP H 3.0 2.0 2 TRP QB 2 TRP H 3.5 2.0 2 TRP HA 3 LYS H 3.0 2.0 2 TRP H 3 LYS H 2.8 2.0 2 TRP QB 3 LYS H 4.0 2.0 1 GLY QA 3 LYS H 4.5 2.0 3 LYS QB 3 LYS H 3.0 2.0 3 LYS QG 3 LYS H 3.8 2.0 3 LYS QD 3 LYS H 4.0 2.0 3 LYS QE 3 LYS H 4.2 2.0 3 LYS HA 4 ARG H 3.4 2.0 2 TRP HA 4 ARG H 4.0 2.0 3 LYS H 4 ARG H 2.7 2.0 3 LYS QB 4 ARG H 3.5 2.0 3 LYS QG 4 ARG H 4.0 2.0 3 LYS QD 4 ARG H 4.5 2.0 4 ARG QB 4 ARG H 3.0 2.0 4 ARG QG 4 ARG H 3.5 2.0 4 ARG QD 4 ARG H 4.0 2.0 4 ARG QB 5 LYS H 3.0 2.0 4 ARG HA 5 LYS H 3.4 2.0 4 ARG QD 5 LYS H 3.4 2.0 4 ARG H 5 LYS H 2.7 2.0 2 TRP HA 5 LYS H 4.8 2.0 4 ARG QG 5 LYS H 3.8 2.0 3 LYS QG 5 LYS H 4.4 2.0 5 LYS QB 5 LYS H 3.0 2.0 5 LYS QG 5 LYS H 4.0 2.0 5 LYS QE 5 LYS H 4.3 2.0 4 ARG QD 5 LYS H 4.8 2.0 5 LYS HA 6 ARG H 3.0 2.0 5 LYS H 6 ARG H 2.4 2.0 4 ARG HA 6 ARG H 4.7 2.0 5 LYS QE 6 ARG H 4.4 2.0 5 LYS QB 6 ARG H 3.8 2.0 5 LYS QG 6 ARG H 3.2 2.0 5 LYS QD 6 ARG H 3.5 2.0 6 ARG QB 6 ARG H 3.0 2.0 4 ARG QG 6 ARG H 3.8 2.0 6 ARG QG 6 ARG H 3.9 2.0 6 ARG HA 7 PHE H 3.3 2.0 6 ARG H 7 PHE H 3.0 2.0 7 PHE QB 7 PHE H 3.0 2.0 5 LYS QE 7 PHE H 5.0 2.0 6 ARG QB 7 PHE H 3.0 2.0 6 ARG QG 7 PHE H 4.0 2.0 7 PHE H 8 GLY H 2.4 2.0 7 PHE HA 8 GLY H 3.4 2.0 2 TRP QB 8 GLY H 4.5 2.0 7 PHE QB 8 GLY H 3.2 2.0 8 GLY QA 2 TRP HZ3 4.0 2.0 7 PHE QB 2 TRP HE3 3.9 2.0 7 PHE QB 2 TRP HZ2 3.4 2.0 2 TRP HA 7 PHE QE 4.5 2.0 2 TRP QB 7 PHE QE 4.8 2.0 7 PHE QB 2 TRP HD1 4.5 2.0 7 PHE HA 2 TRP HZ3 4.4 2.0 7 PHE QB 2 TRP HH2 4.0 2.0 7 PHE QB 2 TRP HE1 4.0 2.0 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 GLY 1 H GLY 1 1.811 -0.001 0.854 2 HA2 GLY 1 2HA GLY 1 3.084 0.320 -1.051 3 HA3 GLY 1 3HA GLY 1 2.092 -1.004 -1.642 4 H TRP 2 H TRP 2 2.994 0.601 -3.526 5 HA TRP 2 HA TRP 2 1.062 2.717 -4.042 6 HB2 TRP 2 2HB TRP 2 3.376 1.805 -5.763 7 HB3 TRP 2 3HB TRP 2 2.461 3.301 -5.930 8 HD1 TRP 2 HD1 TRP 2 4.680 1.617 -3.215 9 HE1 TRP 2 HE1 TRP 2 6.034 3.470 -2.050 10 HE3 TRP 2 HE3 TRP 2 2.778 5.679 -5.669 11 HZ2 TRP 2 HZ2 TRP 2 6.265 6.281 -2.155 12 HZ3 TRP 2 HZ3 TRP 2 3.619 7.915 -5.077 13 HH2 TRP 2 HH2 TRP 2 5.326 8.207 -3.356 14 H LYS 3 H LYS 3 0.159 -0.043 -3.993 15 HA LYS 3 HA LYS 3 -0.148 -1.304 -6.402 16 HB2 LYS 3 2HB LYS 3 -2.466 -1.962 -5.498 17 HB3 LYS 3 3HB LYS 3 -1.055 -2.408 -4.549 18 HG2 LYS 3 2HG LYS 3 -1.430 -0.566 -3.041 19 HG3 LYS 3 3HG LYS 3 -2.770 0.013 -4.034 20 HD2 LYS 3 2HD LYS 3 -3.602 -1.203 -2.097 21 HD3 LYS 3 3HD LYS 3 -3.988 -2.071 -3.585 22 HE2 LYS 3 2HE LYS 3 -1.420 -2.868 -2.512 23 HE3 LYS 3 3HE LYS 3 -2.713 -3.092 -1.335 24 HZ1 LYS 3 3HZ LYS 3 -2.338 -5.040 -2.781 25 HZ2 LYS 3 1HZ LYS 3 -2.797 -4.114 -4.121 26 HZ3 LYS 3 2HZ LYS 3 -3.913 -4.432 -2.890 27 H ARG 4 H ARG 4 -2.065 1.406 -5.155 28 HA ARG 4 HA ARG 4 -3.060 1.841 -7.893 29 HB2 ARG 4 2HB ARG 4 -4.996 3.009 -6.425 30 HB3 ARG 4 3HB ARG 4 -5.071 1.341 -6.976 31 HG2 ARG 4 2HG ARG 4 -4.579 0.487 -4.888 32 HG3 ARG 4 3HG ARG 4 -3.825 1.986 -4.341 33 HD2 ARG 4 2HD ARG 4 -5.771 2.298 -3.261 34 HD3 ARG 4 3HD ARG 4 -6.349 2.834 -4.839 35 HE ARG 4 HE ARG 4 -6.640 0.027 -4.554 36 HH11 ARG 4 1HH1 ARG 4 -8.027 3.061 -3.557 37 HH12 ARG 4 2HH1 ARG 4 -9.615 2.409 -3.325 38 HH21 ARG 4 1HH2 ARG 4 -8.727 -0.844 -4.252 39 HH22 ARG 4 2HH2 ARG 4 -10.012 0.187 -3.720 40 H LYS 5 H LYS 5 -3.708 3.855 -5.100 41 HA LYS 5 HA LYS 5 -1.823 5.872 -6.106 42 HB2 LYS 5 2HB LYS 5 -3.561 7.616 -5.616 43 HB3 LYS 5 3HB LYS 5 -3.933 6.572 -6.982 44 HG2 LYS 5 2HG LYS 5 -5.952 6.658 -5.897 45 HG3 LYS 5 3HG LYS 5 -5.251 5.187 -5.218 46 HD2 LYS 5 2HD LYS 5 -4.320 7.196 -3.556 47 HD3 LYS 5 3HD LYS 5 -5.980 7.679 -3.912 48 HE2 LYS 5 2HE LYS 5 -6.311 5.035 -3.432 49 HE3 LYS 5 3HE LYS 5 -4.957 5.394 -2.362 50 HZ1 LYS 5 3HZ LYS 5 -7.605 6.737 -2.380 51 HZ2 LYS 5 1HZ LYS 5 -6.293 7.226 -1.430 52 HZ3 LYS 5 2HZ LYS 5 -6.998 5.709 -1.182 53 H ARG 6 H ARG 6 -2.542 3.954 -3.635 54 HA ARG 6 HA ARG 6 -2.902 5.106 -1.290 55 HB2 ARG 6 2HB ARG 6 -1.768 2.792 -1.953 56 HB3 ARG 6 3HB ARG 6 -0.311 3.644 -1.459 57 HG2 ARG 6 2HG ARG 6 -0.820 3.496 0.708 58 HG3 ARG 6 3HG ARG 6 -2.513 3.913 0.434 59 HD2 ARG 6 2HD ARG 6 -1.525 1.229 -0.408 60 HD3 ARG 6 3HD ARG 6 -1.827 1.529 1.303 61 HE ARG 6 HE ARG 6 -4.033 2.352 -0.282 62 HH11 ARG 6 1HH1 ARG 6 -2.462 -0.467 1.023 63 HH12 ARG 6 2HH1 ARG 6 -3.911 -1.417 1.061 64 HH21 ARG 6 1HH2 ARG 6 -5.946 1.111 -0.238 65 HH22 ARG 6 2HH2 ARG 6 -5.892 -0.519 0.343 66 H PHE 7 H PHE 7 0.219 5.375 -2.990 67 HA PHE 7 HA PHE 7 0.734 7.829 -1.441 68 HB2 PHE 7 2HB PHE 7 2.944 6.093 -2.507 69 HB3 PHE 7 3HB PHE 7 3.007 7.294 -1.221 70 HD1 PHE 7 HD1 PHE 7 1.342 6.724 0.806 71 HD2 PHE 7 HD2 PHE 7 3.054 3.898 -1.878 72 HE1 PHE 7 HE1 PHE 7 1.030 4.949 2.481 73 HE2 PHE 7 HE2 PHE 7 2.744 2.119 -0.207 74 HZ PHE 7 HZ PHE 7 1.730 2.643 1.975 75 H GLY 8 H GLY 8 0.309 6.437 -4.483 76 HA2 GLY 8 2HA GLY 8 1.795 8.577 -5.846 77 HA3 GLY 8 3HA GLY 8 1.194 7.109 -6.600 Start of MODEL 2 1 H1 GLY 1 H GLY 1 2.349 -2.093 -1.152 2 HA2 GLY 1 2HA GLY 1 1.390 0.069 -0.381 3 HA3 GLY 1 3HA GLY 1 2.990 0.280 -1.077 4 H TRP 2 H TRP 2 2.973 0.628 -3.520 5 HA TRP 2 HA TRP 2 1.064 2.758 -4.061 6 HB2 TRP 2 2HB TRP 2 3.434 1.876 -5.719 7 HB3 TRP 2 3HB TRP 2 2.528 3.377 -5.887 8 HD1 TRP 2 HD1 TRP 2 4.648 1.635 -3.131 9 HE1 TRP 2 HE1 TRP 2 5.965 3.460 -1.883 10 HE3 TRP 2 HE3 TRP 2 2.841 5.749 -5.570 11 HZ2 TRP 2 HZ2 TRP 2 6.205 6.273 -1.926 12 HZ3 TRP 2 HZ3 TRP 2 3.666 7.970 -4.905 13 HH2 TRP 2 HH2 TRP 2 5.312 8.224 -3.121 14 H LYS 3 H LYS 3 0.155 0.000 -4.097 15 HA LYS 3 HA LYS 3 -0.070 -1.213 -6.540 16 HB2 LYS 3 2HB LYS 3 -2.420 -1.883 -5.729 17 HB3 LYS 3 3HB LYS 3 -1.043 -2.351 -4.741 18 HG2 LYS 3 2HG LYS 3 -1.467 -0.538 -3.211 19 HG3 LYS 3 3HG LYS 3 -2.770 0.064 -4.238 20 HD2 LYS 3 2HD LYS 3 -3.677 -1.185 -2.360 21 HD3 LYS 3 3HD LYS 3 -4.004 -2.030 -3.875 22 HE2 LYS 3 2HE LYS 3 -2.132 -3.530 -3.457 23 HE3 LYS 3 3HE LYS 3 -1.752 -2.664 -1.970 24 HZ1 LYS 3 3HZ LYS 3 -4.422 -3.380 -1.808 25 HZ2 LYS 3 1HZ LYS 3 -3.130 -4.025 -0.927 26 HZ3 LYS 3 2HZ LYS 3 -3.610 -4.750 -2.377 27 H ARG 4 H ARG 4 -2.025 1.477 -5.307 28 HA ARG 4 HA ARG 4 -2.924 1.967 -8.070 29 HB2 ARG 4 2HB ARG 4 -4.907 3.111 -6.646 30 HB3 ARG 4 3HB ARG 4 -4.966 1.454 -7.232 31 HG2 ARG 4 2HG ARG 4 -4.579 0.558 -5.149 32 HG3 ARG 4 3HG ARG 4 -3.794 2.021 -4.551 33 HD2 ARG 4 2HD ARG 4 -5.720 2.838 -3.787 34 HD3 ARG 4 3HD ARG 4 -6.531 2.532 -5.322 35 HE ARG 4 HE ARG 4 -6.222 0.113 -3.908 36 HH11 ARG 4 1HH1 ARG 4 -8.044 3.080 -3.847 37 HH12 ARG 4 2HH1 ARG 4 -9.414 2.375 -3.055 38 HH21 ARG 4 1HH2 ARG 4 -8.021 -0.827 -2.865 39 HH22 ARG 4 2HH2 ARG 4 -9.400 0.153 -2.497 40 H LYS 5 H LYS 5 -3.665 3.928 -5.262 41 HA LYS 5 HA LYS 5 -1.742 5.960 -6.163 42 HB2 LYS 5 2HB LYS 5 -3.494 7.699 -5.699 43 HB3 LYS 5 3HB LYS 5 -3.820 6.682 -7.097 44 HG2 LYS 5 2HG LYS 5 -5.876 6.751 -6.081 45 HG3 LYS 5 3HG LYS 5 -5.201 5.266 -5.407 46 HD2 LYS 5 2HD LYS 5 -4.324 7.240 -3.675 47 HD3 LYS 5 3HD LYS 5 -5.970 7.734 -4.079 48 HE2 LYS 5 2HE LYS 5 -6.324 5.083 -3.662 49 HE3 LYS 5 3HE LYS 5 -5.005 5.416 -2.541 50 HZ1 LYS 5 3HZ LYS 5 -6.397 6.421 -1.159 51 HZ2 LYS 5 1HZ LYS 5 -7.680 5.880 -2.120 52 HZ3 LYS 5 2HZ LYS 5 -7.018 7.415 -2.379 53 H ARG 6 H ARG 6 -2.550 3.996 -3.756 54 HA ARG 6 HA ARG 6 -2.988 5.103 -1.403 55 HB2 ARG 6 2HB ARG 6 -1.801 2.806 -2.096 56 HB3 ARG 6 3HB ARG 6 -0.394 3.655 -1.470 57 HG2 ARG 6 2HG ARG 6 -1.099 3.530 0.663 58 HG3 ARG 6 3HG ARG 6 -2.796 3.745 0.228 59 HD2 ARG 6 2HD ARG 6 -1.703 1.233 -0.743 60 HD3 ARG 6 3HD ARG 6 -1.587 1.386 1.010 61 HE ARG 6 HE ARG 6 -4.168 2.132 0.180 62 HH11 ARG 6 1HH1 ARG 6 -2.141 -0.683 0.471 63 HH12 ARG 6 2HH1 ARG 6 -3.467 -1.776 0.696 64 HH21 ARG 6 1HH2 ARG 6 -5.922 0.704 0.475 65 HH22 ARG 6 2HH2 ARG 6 -5.617 -0.986 0.697 66 H PHE 7 H PHE 7 0.189 5.398 -2.988 67 HA PHE 7 HA PHE 7 0.654 7.820 -1.376 68 HB2 PHE 7 2HB PHE 7 2.898 6.101 -2.396 69 HB3 PHE 7 3HB PHE 7 2.917 7.277 -1.087 70 HD1 PHE 7 HD1 PHE 7 1.184 6.671 0.870 71 HD2 PHE 7 HD2 PHE 7 2.981 3.893 -1.807 72 HE1 PHE 7 HE1 PHE 7 0.810 4.865 2.499 73 HE2 PHE 7 HE2 PHE 7 2.609 2.083 -0.184 74 HZ PHE 7 HZ PHE 7 1.522 2.567 1.973 75 H GLY 8 H GLY 8 0.334 6.488 -4.457 76 HA2 GLY 8 2HA GLY 8 1.915 8.595 -5.745 77 HA3 GLY 8 3HA GLY 8 1.221 7.191 -6.543 Start of MODEL 3 1 H1 GLY 1 H GLY 1 3.928 -0.792 -1.807 2 HA2 GLY 1 2HA GLY 1 1.640 -1.045 -1.504 3 HA3 GLY 1 3HA GLY 1 1.679 0.273 -0.342 4 H TRP 2 H TRP 2 3.012 0.624 -3.544 5 HA TRP 2 HA TRP 2 1.069 2.722 -4.089 6 HB2 TRP 2 2HB TRP 2 3.468 1.888 -5.733 7 HB3 TRP 2 3HB TRP 2 2.535 3.373 -5.904 8 HD1 TRP 2 HD1 TRP 2 4.673 1.662 -3.142 9 HE1 TRP 2 HE1 TRP 2 5.943 3.509 -1.877 10 HE3 TRP 2 HE3 TRP 2 2.791 5.750 -5.568 11 HZ2 TRP 2 HZ2 TRP 2 6.123 6.326 -1.903 12 HZ3 TRP 2 HZ3 TRP 2 3.564 7.985 -4.887 13 HH2 TRP 2 HH2 TRP 2 5.195 8.264 -3.092 14 H LYS 3 H LYS 3 0.205 -0.047 -4.143 15 HA LYS 3 HA LYS 3 0.019 -1.253 -6.594 16 HB2 LYS 3 2HB LYS 3 -2.257 -2.052 -5.822 17 HB3 LYS 3 3HB LYS 3 -0.921 -2.364 -4.722 18 HG2 LYS 3 2HG LYS 3 -1.894 0.110 -3.932 19 HG3 LYS 3 3HG LYS 3 -3.336 -0.835 -4.311 20 HD2 LYS 3 2HD LYS 3 -1.101 -1.741 -2.497 21 HD3 LYS 3 3HD LYS 3 -2.631 -1.052 -1.949 22 HE2 LYS 3 2HE LYS 3 -3.162 -3.171 -3.789 23 HE3 LYS 3 3HE LYS 3 -2.039 -3.748 -2.559 24 HZ1 LYS 3 3HZ LYS 3 -4.080 -4.142 -1.603 25 HZ2 LYS 3 1HZ LYS 3 -4.784 -2.738 -2.231 26 HZ3 LYS 3 2HZ LYS 3 -3.693 -2.634 -0.944 27 H ARG 4 H ARG 4 -1.997 1.388 -5.354 28 HA ARG 4 HA ARG 4 -2.891 1.879 -8.118 29 HB2 ARG 4 2HB ARG 4 -4.903 2.975 -6.696 30 HB3 ARG 4 3HB ARG 4 -4.927 1.322 -7.294 31 HG2 ARG 4 2HG ARG 4 -4.581 0.418 -5.221 32 HG3 ARG 4 3HG ARG 4 -3.752 1.853 -4.614 33 HD2 ARG 4 2HD ARG 4 -5.822 1.843 -3.512 34 HD3 ARG 4 3HD ARG 4 -6.002 3.030 -4.803 35 HE ARG 4 HE ARG 4 -6.902 0.670 -5.869 36 HH11 ARG 4 1HH1 ARG 4 -7.711 2.633 -3.109 37 HH12 ARG 4 2HH1 ARG 4 -9.380 2.167 -3.103 38 HH21 ARG 4 1HH2 ARG 4 -9.097 0.049 -5.871 39 HH22 ARG 4 2HH2 ARG 4 -10.167 0.697 -4.674 40 H LYS 5 H LYS 5 -3.681 3.807 -5.299 41 HA LYS 5 HA LYS 5 -1.795 5.882 -6.179 42 HB2 LYS 5 2HB LYS 5 -3.583 7.583 -5.713 43 HB3 LYS 5 3HB LYS 5 -3.882 6.569 -7.119 44 HG2 LYS 5 2HG LYS 5 -5.944 6.592 -6.112 45 HG3 LYS 5 3HG LYS 5 -5.243 5.116 -5.444 46 HD2 LYS 5 2HD LYS 5 -4.413 7.096 -3.696 47 HD3 LYS 5 3HD LYS 5 -6.066 7.561 -4.105 48 HE2 LYS 5 2HE LYS 5 -6.372 4.902 -3.706 49 HE3 LYS 5 3HE LYS 5 -5.064 5.251 -2.577 50 HZ1 LYS 5 3HZ LYS 5 -7.222 7.156 -2.486 51 HZ2 LYS 5 1HZ LYS 5 -6.433 6.352 -1.223 52 HZ3 LYS 5 2HZ LYS 5 -7.689 5.587 -2.059 53 H ARG 6 H ARG 6 -2.577 3.887 -3.788 54 HA ARG 6 HA ARG 6 -3.047 4.971 -1.431 55 HB2 ARG 6 2HB ARG 6 -1.861 2.693 -2.098 56 HB3 ARG 6 3HB ARG 6 -0.428 3.552 -1.550 57 HG2 ARG 6 2HG ARG 6 -0.948 3.190 0.571 58 HG3 ARG 6 3HG ARG 6 -2.562 3.867 0.346 59 HD2 ARG 6 2HD ARG 6 -3.356 1.719 -0.492 60 HD3 ARG 6 3HD ARG 6 -1.739 1.040 -0.311 61 HE ARG 6 HE ARG 6 -2.469 2.021 2.172 62 HH11 ARG 6 1HH1 ARG 6 -3.591 -0.393 -0.071 63 HH12 ARG 6 2HH1 ARG 6 -4.245 -1.421 1.161 64 HH21 ARG 6 1HH2 ARG 6 -3.327 0.677 3.803 65 HH22 ARG 6 2HH2 ARG 6 -4.095 -0.811 3.364 66 H PHE 7 H PHE 7 0.131 5.337 -3.000 67 HA PHE 7 HA PHE 7 0.544 7.756 -1.369 68 HB2 PHE 7 2HB PHE 7 2.822 6.085 -2.393 69 HB3 PHE 7 3HB PHE 7 2.816 7.254 -1.077 70 HD1 PHE 7 HD2 PHE 7 1.078 6.602 0.867 71 HD2 PHE 7 HD1 PHE 7 2.953 3.878 -1.813 72 HE1 PHE 7 HE2 PHE 7 0.734 4.779 2.484 73 HE2 PHE 7 HE1 PHE 7 2.611 2.051 -0.201 74 HZ PHE 7 HZ PHE 7 1.501 2.501 1.951 75 H GLY 8 H GLY 8 0.260 6.440 -4.461 76 HA2 GLY 8 2HA GLY 8 1.624 8.765 -5.666 77 HA3 GLY 8 3HA GLY 8 1.390 7.223 -6.476 Start of MODEL 4 1 H1 GLY 1 H GLY 1 4.032 -0.801 -0.967 2 HA2 GLY 1 2HA GLY 1 1.720 -1.101 -1.621 3 HA3 GLY 1 3HA GLY 1 1.769 0.193 -0.432 4 H TRP 2 H TRP 2 3.052 0.606 -3.649 5 HA TRP 2 HA TRP 2 1.101 2.715 -4.121 6 HB2 TRP 2 2HB TRP 2 3.470 1.911 -5.821 7 HB3 TRP 2 3HB TRP 2 2.535 3.398 -5.949 8 HD1 TRP 2 HD1 TRP 2 4.720 1.636 -3.257 9 HE1 TRP 2 HE1 TRP 2 6.013 3.459 -1.980 10 HE3 TRP 2 HE3 TRP 2 2.799 5.769 -5.573 11 HZ2 TRP 2 HZ2 TRP 2 6.194 6.276 -1.957 12 HZ3 TRP 2 HZ3 TRP 2 3.584 7.991 -4.864 13 HH2 TRP 2 HH2 TRP 2 5.246 8.236 -3.093 14 H LYS 3 H LYS 3 0.234 -0.053 -4.211 15 HA LYS 3 HA LYS 3 0.005 -1.212 -6.681 16 HB2 LYS 3 2HB LYS 3 -2.258 -2.026 -5.884 17 HB3 LYS 3 3HB LYS 3 -0.903 -2.358 -4.813 18 HG2 LYS 3 2HG LYS 3 -1.861 0.101 -3.961 19 HG3 LYS 3 3HG LYS 3 -3.310 -0.836 -4.331 20 HD2 LYS 3 2HD LYS 3 -1.043 -1.801 -2.589 21 HD3 LYS 3 3HD LYS 3 -2.538 -1.083 -1.982 22 HE2 LYS 3 2HE LYS 3 -3.743 -2.904 -3.304 23 HE3 LYS 3 3HE LYS 3 -2.167 -3.680 -3.450 24 HZ1 LYS 3 3HZ LYS 3 -3.844 -3.311 -1.078 25 HZ2 LYS 3 1HZ LYS 3 -2.165 -3.317 -0.871 26 HZ3 LYS 3 2HZ LYS 3 -2.937 -4.655 -1.559 27 H ARG 4 H ARG 4 -1.988 1.406 -5.356 28 HA ARG 4 HA ARG 4 -2.930 1.949 -8.095 29 HB2 ARG 4 2HB ARG 4 -4.915 3.018 -6.618 30 HB3 ARG 4 3HB ARG 4 -4.951 1.376 -7.246 31 HG2 ARG 4 2HG ARG 4 -4.569 0.434 -5.196 32 HG3 ARG 4 3HG ARG 4 -3.729 1.857 -4.578 33 HD2 ARG 4 2HD ARG 4 -5.630 2.820 -3.860 34 HD3 ARG 4 3HD ARG 4 -6.543 2.302 -5.277 35 HE ARG 4 HE ARG 4 -5.997 0.088 -3.612 36 HH11 ARG 4 1HH1 ARG 4 -7.980 2.944 -3.787 37 HH12 ARG 4 2HH1 ARG 4 -9.253 2.278 -2.819 38 HH21 ARG 4 1HH2 ARG 4 -7.666 -0.801 -2.337 39 HH22 ARG 4 2HH2 ARG 4 -9.073 0.148 -1.994 40 H LYS 5 H LYS 5 -3.669 3.823 -5.228 41 HA LYS 5 HA LYS 5 -1.798 5.914 -6.102 42 HB2 LYS 5 2HB LYS 5 -3.576 7.607 -5.573 43 HB3 LYS 5 3HB LYS 5 -3.900 6.619 -6.991 44 HG2 LYS 5 2HG LYS 5 -5.944 6.624 -5.949 45 HG3 LYS 5 3HG LYS 5 -5.233 5.136 -5.320 46 HD2 LYS 5 2HD LYS 5 -4.371 7.082 -3.551 47 HD3 LYS 5 3HD LYS 5 -6.031 7.555 -3.922 48 HE2 LYS 5 2HE LYS 5 -6.324 4.885 -3.568 49 HE3 LYS 5 3HE LYS 5 -5.005 5.223 -2.449 50 HZ1 LYS 5 3HZ LYS 5 -6.985 5.491 -1.238 51 HZ2 LYS 5 1HZ LYS 5 -7.723 6.397 -2.461 52 HZ3 LYS 5 2HZ LYS 5 -6.452 7.062 -1.566 53 H ARG 6 H ARG 6 -2.539 3.875 -3.735 54 HA ARG 6 HA ARG 6 -2.967 4.915 -1.350 55 HB2 ARG 6 2HB ARG 6 -1.766 2.655 -2.101 56 HB3 ARG 6 3HB ARG 6 -0.349 3.509 -1.507 57 HG2 ARG 6 2HG ARG 6 -0.876 2.933 0.560 58 HG3 ARG 6 3HG ARG 6 -2.397 3.817 0.419 59 HD2 ARG 6 2HD ARG 6 -2.246 1.126 -0.821 60 HD3 ARG 6 3HD ARG 6 -2.304 1.210 0.939 61 HE ARG 6 HE ARG 6 -4.319 2.855 -0.091 62 HH11 ARG 6 1HH1 ARG 6 -3.489 -0.521 0.106 63 HH12 ARG 6 2HH1 ARG 6 -5.135 -1.061 0.079 64 HH21 ARG 6 1HH2 ARG 6 -6.490 2.156 -0.128 65 HH22 ARG 6 2HH2 ARG 6 -6.841 0.463 -0.055 66 H PHE 7 H PHE 7 0.183 5.309 -2.967 67 HA PHE 7 HA PHE 7 0.626 7.697 -1.299 68 HB2 PHE 7 2HB PHE 7 2.886 6.045 -2.394 69 HB3 PHE 7 3HB PHE 7 2.903 7.189 -1.055 70 HD1 PHE 7 HD1 PHE 7 1.199 6.502 0.906 71 HD2 PHE 7 HD2 PHE 7 3.025 3.828 -1.857 72 HE1 PHE 7 HE1 PHE 7 0.882 4.649 2.494 73 HE2 PHE 7 HE2 PHE 7 2.710 1.971 -0.274 74 HZ PHE 7 HZ PHE 7 1.636 2.380 1.905 75 H GLY 8 H GLY 8 0.287 6.440 -4.409 76 HA2 GLY 8 2HA GLY 8 1.810 8.610 -5.662 77 HA3 GLY 8 3HA GLY 8 1.134 7.213 -6.487 Start of MODEL 5 1 H1 GLY 1 H GLY 1 3.669 -0.650 -2.049 2 HA2 GLY 1 2HA GLY 1 1.345 -1.199 -1.668 3 HA3 GLY 1 3HA GLY 1 1.300 0.064 -0.447 4 H TRP 2 H TRP 2 2.855 0.534 -3.536 5 HA TRP 2 HA TRP 2 0.977 2.681 -4.118 6 HB2 TRP 2 2HB TRP 2 3.467 1.879 -5.636 7 HB3 TRP 2 3HB TRP 2 2.566 3.383 -5.805 8 HD1 TRP 2 HD1 TRP 2 4.498 1.530 -2.985 9 HE1 TRP 2 HE1 TRP 2 5.705 3.304 -1.564 10 HE3 TRP 2 HE3 TRP 2 2.829 5.741 -5.355 11 HZ2 TRP 2 HZ2 TRP 2 5.921 6.116 -1.461 12 HZ3 TRP 2 HZ3 TRP 2 3.583 7.934 -4.533 13 HH2 TRP 2 HH2 TRP 2 5.096 8.116 -2.626 14 H LYS 3 H LYS 3 0.084 -0.071 -4.342 15 HA LYS 3 HA LYS 3 0.045 -1.173 -6.849 16 HB2 LYS 3 2HB LYS 3 -2.287 -1.969 -6.259 17 HB3 LYS 3 3HB LYS 3 -1.029 -2.345 -5.089 18 HG2 LYS 3 2HG LYS 3 -2.022 0.109 -4.262 19 HG3 LYS 3 3HG LYS 3 -3.448 -0.798 -4.772 20 HD2 LYS 3 2HD LYS 3 -2.344 -2.726 -3.384 21 HD3 LYS 3 3HD LYS 3 -1.489 -1.396 -2.598 22 HE2 LYS 3 2HE LYS 3 -3.294 -0.830 -1.422 23 HE3 LYS 3 3HE LYS 3 -4.310 -0.826 -2.863 24 HZ1 LYS 3 3HZ LYS 3 -3.529 -3.384 -1.639 25 HZ2 LYS 3 1HZ LYS 3 -4.894 -3.014 -2.567 26 HZ3 LYS 3 2HZ LYS 3 -4.794 -2.488 -0.963 27 H ARG 4 H ARG 4 -2.016 1.445 -5.633 28 HA ARG 4 HA ARG 4 -2.721 2.062 -8.427 29 HB2 ARG 4 2HB ARG 4 -4.808 3.129 -7.095 30 HB3 ARG 4 3HB ARG 4 -4.813 1.501 -7.761 31 HG2 ARG 4 2HG ARG 4 -4.614 0.509 -5.709 32 HG3 ARG 4 3HG ARG 4 -3.810 1.905 -4.990 33 HD2 ARG 4 2HD ARG 4 -5.824 3.083 -4.755 34 HD3 ARG 4 3HD ARG 4 -6.674 2.021 -5.876 35 HE ARG 4 HE ARG 4 -5.899 0.406 -3.798 36 HH11 ARG 4 1HH1 ARG 4 -7.814 3.293 -4.144 37 HH12 ARG 4 2HH1 ARG 4 -8.841 2.930 -2.797 38 HH21 ARG 4 1HH2 ARG 4 -7.245 -0.083 -2.023 39 HH22 ARG 4 2HH2 ARG 4 -8.516 1.010 -1.590 40 H LYS 5 H LYS 5 -3.670 3.884 -5.588 41 HA LYS 5 HA LYS 5 -1.706 5.965 -6.257 42 HB2 LYS 5 2HB LYS 5 -3.499 7.672 -5.837 43 HB3 LYS 5 3HB LYS 5 -3.718 6.721 -7.300 44 HG2 LYS 5 2HG LYS 5 -5.841 6.734 -6.430 45 HG3 LYS 5 3HG LYS 5 -5.203 5.222 -5.779 46 HD2 LYS 5 2HD LYS 5 -4.465 7.116 -3.900 47 HD3 LYS 5 3HD LYS 5 -6.082 7.622 -4.395 48 HE2 LYS 5 2HE LYS 5 -6.437 4.948 -4.128 49 HE3 LYS 5 3HE LYS 5 -5.212 5.244 -2.895 50 HZ1 LYS 5 3HZ LYS 5 -7.660 5.451 -2.243 51 HZ2 LYS 5 1HZ LYS 5 -7.629 6.929 -3.065 52 HZ3 LYS 5 2HZ LYS 5 -6.605 6.675 -1.743 53 H ARG 6 H ARG 6 -2.666 3.887 -4.006 54 HA ARG 6 HA ARG 6 -3.276 4.881 -1.641 55 HB2 ARG 6 2HB ARG 6 -2.053 2.618 -2.340 56 HB3 ARG 6 3HB ARG 6 -0.673 3.438 -1.622 57 HG2 ARG 6 2HG ARG 6 -1.629 3.475 0.490 58 HG3 ARG 6 3HG ARG 6 -3.261 3.244 -0.139 59 HD2 ARG 6 2HD ARG 6 -2.442 0.959 -0.931 60 HD3 ARG 6 3HD ARG 6 -1.048 1.229 0.114 61 HE ARG 6 HE ARG 6 -3.578 1.581 1.434 62 HH11 ARG 6 1HH1 ARG 6 -1.116 -0.701 0.510 63 HH12 ARG 6 2HH1 ARG 6 -1.516 -1.836 1.757 64 HH21 ARG 6 1HH2 ARG 6 -4.115 0.094 3.079 65 HH22 ARG 6 2HH2 ARG 6 -3.223 -1.383 3.217 66 H PHE 7 H PHE 7 0.002 5.262 -2.984 67 HA PHE 7 HA PHE 7 0.337 7.607 -1.231 68 HB2 PHE 7 2HB PHE 7 2.657 5.945 -2.174 69 HB3 PHE 7 3HB PHE 7 2.578 7.059 -0.813 70 HD1 PHE 7 HD1 PHE 7 0.710 6.355 0.985 71 HD2 PHE 7 HD2 PHE 7 2.722 3.715 -1.678 72 HE1 PHE 7 HE1 PHE 7 0.238 4.474 2.499 73 HE2 PHE 7 HE2 PHE 7 2.253 1.829 -0.170 74 HZ PHE 7 HZ PHE 7 1.008 2.207 1.922 75 H GLY 8 H GLY 8 0.240 6.422 -4.387 76 HA2 GLY 8 2HA GLY 8 1.786 8.707 -5.423 77 HA3 GLY 8 3HA GLY 8 1.415 7.246 -6.325 Start of MODEL 6 1 H1 GLY 1 H GLY 1 1.654 -1.261 0.103 2 HA2 GLY 1 2HA GLY 1 3.387 0.192 -1.362 3 HA3 GLY 1 3HA GLY 1 2.457 -1.122 -2.066 4 H TRP 2 H TRP 2 3.077 0.603 -3.866 5 HA TRP 2 HA TRP 2 1.072 2.713 -4.031 6 HB2 TRP 2 2HB TRP 2 3.248 2.025 -6.015 7 HB3 TRP 2 3HB TRP 2 2.298 3.507 -5.955 8 HD1 TRP 2 HD1 TRP 2 4.675 1.632 -3.506 9 HE1 TRP 2 HE1 TRP 2 6.137 3.395 -2.332 10 HE3 TRP 2 HE3 TRP 2 2.740 5.849 -5.652 11 HZ2 TRP 2 HZ2 TRP 2 6.430 6.203 -2.317 12 HZ3 TRP 2 HZ3 TRP 2 3.667 8.034 -5.003 13 HH2 TRP 2 HH2 TRP 2 5.474 8.205 -3.370 14 H LYS 3 H LYS 3 0.185 -0.022 -4.126 15 HA LYS 3 HA LYS 3 -0.268 -1.148 -6.572 16 HB2 LYS 3 2HB LYS 3 -2.545 -1.833 -5.584 17 HB3 LYS 3 3HB LYS 3 -1.091 -2.339 -4.734 18 HG2 LYS 3 2HG LYS 3 -1.367 -0.570 -3.118 19 HG3 LYS 3 3HG LYS 3 -2.755 0.063 -4.007 20 HD2 LYS 3 2HD LYS 3 -3.482 -1.247 -2.086 21 HD3 LYS 3 3HD LYS 3 -3.967 -2.028 -3.593 22 HE2 LYS 3 2HE LYS 3 -2.210 -3.629 -3.415 23 HE3 LYS 3 3HE LYS 3 -1.469 -2.755 -2.075 24 HZ1 LYS 3 3HZ LYS 3 -2.583 -4.328 -0.913 25 HZ2 LYS 3 1HZ LYS 3 -3.789 -4.525 -2.083 26 HZ3 LYS 3 2HZ LYS 3 -3.840 -3.202 -1.031 27 H ARG 4 H ARG 4 -2.091 1.511 -5.096 28 HA ARG 4 HA ARG 4 -3.227 2.085 -7.753 29 HB2 ARG 4 2HB ARG 4 -5.064 3.203 -6.128 30 HB3 ARG 4 3HB ARG 4 -5.190 1.562 -6.748 31 HG2 ARG 4 2HG ARG 4 -4.624 0.610 -4.732 32 HG3 ARG 4 3HG ARG 4 -3.777 2.053 -4.169 33 HD2 ARG 4 2HD ARG 4 -5.615 2.808 -3.173 34 HD3 ARG 4 3HD ARG 4 -6.540 2.656 -4.666 35 HE ARG 4 HE ARG 4 -6.524 0.835 -2.442 36 HH11 ARG 4 1HH1 ARG 4 -7.119 1.186 -5.854 37 HH12 ARG 4 2HH1 ARG 4 -8.196 -0.169 -5.938 38 HH21 ARG 4 1HH2 ARG 4 -7.940 -0.951 -2.540 39 HH22 ARG 4 2HH2 ARG 4 -8.662 -1.383 -4.052 40 H LYS 5 H LYS 5 -3.705 3.978 -4.845 41 HA LYS 5 HA LYS 5 -1.847 6.019 -5.857 42 HB2 LYS 5 2HB LYS 5 -3.537 7.756 -5.196 43 HB3 LYS 5 3HB LYS 5 -3.991 6.781 -6.587 44 HG2 LYS 5 2HG LYS 5 -5.950 6.836 -5.395 45 HG3 LYS 5 3HG LYS 5 -5.234 5.327 -4.824 46 HD2 LYS 5 2HD LYS 5 -4.193 7.247 -3.121 47 HD3 LYS 5 3HD LYS 5 -5.865 7.759 -3.365 48 HE2 LYS 5 2HE LYS 5 -6.195 5.097 -2.994 49 HE3 LYS 5 3HE LYS 5 -4.783 5.395 -1.982 50 HZ1 LYS 5 3HZ LYS 5 -7.456 6.657 -1.778 51 HZ2 LYS 5 1HZ LYS 5 -6.097 7.255 -0.966 52 HZ3 LYS 5 2HZ LYS 5 -6.669 5.700 -0.626 53 H ARG 6 H ARG 6 -2.448 3.996 -3.443 54 HA ARG 6 HA ARG 6 -2.675 5.030 -1.031 55 HB2 ARG 6 2HB ARG 6 -0.228 3.419 -1.775 56 HB3 ARG 6 3HB ARG 6 -0.959 3.539 -0.180 57 HG2 ARG 6 2HG ARG 6 -2.162 2.257 -2.623 58 HG3 ARG 6 3HG ARG 6 -1.554 1.439 -1.183 59 HD2 ARG 6 2HD ARG 6 -3.334 3.141 -0.072 60 HD3 ARG 6 3HD ARG 6 -4.099 2.851 -1.634 61 HE ARG 6 HE ARG 6 -3.304 0.402 -0.482 62 HH11 ARG 6 1HH1 ARG 6 -5.670 2.931 -0.132 63 HH12 ARG 6 2HH1 ARG 6 -6.867 1.893 0.568 64 HH21 ARG 6 1HH2 ARG 6 -4.872 -0.975 0.439 65 HH22 ARG 6 2HH2 ARG 6 -6.412 -0.329 0.893 66 H PHE 7 H PHE 7 0.355 5.386 -2.872 67 HA PHE 7 HA PHE 7 0.943 7.772 -1.247 68 HB2 PHE 7 2HB PHE 7 3.103 6.087 -2.482 69 HB3 PHE 7 3HB PHE 7 3.223 7.233 -1.151 70 HD1 PHE 7 HD2 PHE 7 1.916 6.612 1.006 71 HD2 PHE 7 HD1 PHE 7 2.976 3.830 -2.036 72 HE1 PHE 7 HE2 PHE 7 1.681 4.767 2.616 73 HE2 PHE 7 HE1 PHE 7 2.741 1.980 -0.431 74 HZ PHE 7 HZ PHE 7 2.094 2.447 1.899 75 H GLY 8 H GLY 8 0.379 6.507 -4.321 76 HA2 GLY 8 2HA GLY 8 1.758 8.752 -5.639 77 HA3 GLY 8 3HA GLY 8 1.235 7.276 -6.436 Start of MODEL 7 1 H1 GLY 1 H GLY 1 0.727 -1.304 -0.220 2 HA2 GLY 1 2HA GLY 1 3.036 0.085 -1.228 3 HA3 GLY 1 3HA GLY 1 2.179 -1.229 -2.020 4 H TRP 2 H TRP 2 2.934 0.513 -3.747 5 HA TRP 2 HA TRP 2 0.936 2.614 -4.062 6 HB2 TRP 2 2HB TRP 2 3.274 1.956 -5.863 7 HB3 TRP 2 3HB TRP 2 2.313 3.433 -5.869 8 HD1 TRP 2 HD1 TRP 2 4.489 1.547 -3.248 9 HE1 TRP 2 HE1 TRP 2 5.838 3.306 -1.940 10 HE3 TRP 2 HE3 TRP 2 2.714 5.775 -5.508 11 HZ2 TRP 2 HZ2 TRP 2 6.113 6.114 -1.875 12 HZ3 TRP 2 HZ3 TRP 2 3.571 7.958 -4.764 13 HH2 TRP 2 HH2 TRP 2 5.235 8.122 -2.985 14 H LYS 3 H LYS 3 0.081 -0.128 -4.255 15 HA LYS 3 HA LYS 3 -0.159 -1.227 -6.746 16 HB2 LYS 3 2HB LYS 3 -2.503 -1.945 -5.946 17 HB3 LYS 3 3HB LYS 3 -1.111 -2.458 -5.003 18 HG2 LYS 3 2HG LYS 3 -2.050 0.070 -4.040 19 HG3 LYS 3 3HG LYS 3 -3.384 -1.084 -4.112 20 HD2 LYS 3 2HD LYS 3 -0.733 -1.783 -2.880 21 HD3 LYS 3 3HD LYS 3 -2.018 -1.002 -1.955 22 HE2 LYS 3 2HE LYS 3 -3.528 -2.882 -2.678 23 HE3 LYS 3 3HE LYS 3 -2.097 -3.685 -3.324 24 HZ1 LYS 3 3HZ LYS 3 -2.725 -4.396 -1.049 25 HZ2 LYS 3 1HZ LYS 3 -2.380 -2.835 -0.494 26 HZ3 LYS 3 2HZ LYS 3 -1.149 -3.789 -1.156 27 H ARG 4 H ARG 4 -2.108 1.402 -5.385 28 HA ARG 4 HA ARG 4 -3.050 1.993 -8.113 29 HB2 ARG 4 2HB ARG 4 -5.011 3.081 -6.617 30 HB3 ARG 4 3HB ARG 4 -5.078 1.448 -7.265 31 HG2 ARG 4 2HG ARG 4 -4.684 0.473 -5.226 32 HG3 ARG 4 3HG ARG 4 -3.851 1.892 -4.589 33 HD2 ARG 4 2HD ARG 4 -5.919 1.817 -3.466 34 HD3 ARG 4 3HD ARG 4 -6.092 3.074 -4.690 35 HE ARG 4 HE ARG 4 -7.008 0.740 -5.845 36 HH11 ARG 4 1HH1 ARG 4 -7.828 2.721 -3.102 37 HH12 ARG 4 2HH1 ARG 4 -9.510 2.311 -3.144 38 HH21 ARG 4 1HH2 ARG 4 -9.221 0.192 -5.910 39 HH22 ARG 4 2HH2 ARG 4 -10.301 0.871 -4.741 40 H LYS 5 H LYS 5 -3.767 3.856 -5.237 41 HA LYS 5 HA LYS 5 -1.849 5.917 -6.081 42 HB2 LYS 5 2HB LYS 5 -3.598 7.639 -5.546 43 HB3 LYS 5 3HB LYS 5 -3.931 6.671 -6.976 44 HG2 LYS 5 2HG LYS 5 -5.981 6.704 -5.947 45 HG3 LYS 5 3HG LYS 5 -5.303 5.196 -5.331 46 HD2 LYS 5 2HD LYS 5 -4.417 7.109 -3.535 47 HD3 LYS 5 3HD LYS 5 -6.067 7.612 -3.910 48 HE2 LYS 5 2HE LYS 5 -6.405 4.944 -3.587 49 HE3 LYS 5 3HE LYS 5 -5.086 5.247 -2.458 50 HZ1 LYS 5 3HZ LYS 5 -7.793 5.736 -2.075 51 HZ2 LYS 5 1HZ LYS 5 -7.045 7.250 -2.172 52 HZ3 LYS 5 2HZ LYS 5 -6.517 6.117 -1.032 53 H ARG 6 H ARG 6 -2.631 3.872 -3.738 54 HA ARG 6 HA ARG 6 -3.059 4.886 -1.345 55 HB2 ARG 6 2HB ARG 6 -0.548 3.295 -1.894 56 HB3 ARG 6 3HB ARG 6 -1.416 3.395 -0.368 57 HG2 ARG 6 2HG ARG 6 -3.334 2.536 -2.165 58 HG3 ARG 6 3HG ARG 6 -1.870 1.677 -2.651 59 HD2 ARG 6 2HD ARG 6 -3.139 0.395 -1.009 60 HD3 ARG 6 3HD ARG 6 -1.572 0.881 -0.363 61 HE ARG 6 HE ARG 6 -3.613 2.746 0.314 62 HH11 ARG 6 1HH1 ARG 6 -2.284 -0.361 1.150 63 HH12 ARG 6 2HH1 ARG 6 -2.817 -0.292 2.797 64 HH21 ARG 6 1HH2 ARG 6 -4.320 2.849 2.480 65 HH22 ARG 6 2HH2 ARG 6 -3.976 1.534 3.553 66 H PHE 7 H PHE 7 0.108 5.272 -2.933 67 HA PHE 7 HA PHE 7 0.550 7.647 -1.247 68 HB2 PHE 7 2HB PHE 7 2.812 5.984 -2.317 69 HB3 PHE 7 3HB PHE 7 2.817 7.118 -0.971 70 HD1 PHE 7 HD2 PHE 7 1.341 6.469 1.067 71 HD2 PHE 7 HD1 PHE 7 2.665 3.722 -1.902 72 HE1 PHE 7 HE2 PHE 7 0.986 4.608 2.636 73 HE2 PHE 7 HE1 PHE 7 2.312 1.856 -0.337 74 HZ PHE 7 HZ PHE 7 1.473 2.298 1.936 75 H GLY 8 H GLY 8 0.243 6.404 -4.366 76 HA2 GLY 8 2HA GLY 8 1.830 8.527 -5.606 77 HA3 GLY 8 3HA GLY 8 1.076 7.176 -6.438 Start of MODEL 8 1 H1 GLY 1 H GLY 1 3.566 0.105 -0.731 2 HA2 GLY 1 2HA GLY 1 1.292 -1.276 -1.826 3 HA3 GLY 1 3HA GLY 1 1.264 -0.054 -0.563 4 H TRP 2 H TRP 2 2.785 0.504 -3.656 5 HA TRP 2 HA TRP 2 0.918 2.683 -4.145 6 HB2 TRP 2 2HB TRP 2 3.376 1.908 -5.727 7 HB3 TRP 2 3HB TRP 2 2.488 3.425 -5.830 8 HD1 TRP 2 HD1 TRP 2 4.438 1.459 -3.100 9 HE1 TRP 2 HE1 TRP 2 5.690 3.172 -1.643 10 HE3 TRP 2 HE3 TRP 2 2.795 5.763 -5.316 11 HZ2 TRP 2 HZ2 TRP 2 5.947 5.976 -1.457 12 HZ3 TRP 2 HZ3 TRP 2 3.591 7.920 -4.437 13 HH2 TRP 2 HH2 TRP 2 5.134 8.022 -2.548 14 H LYS 3 H LYS 3 0.010 -0.063 -4.443 15 HA LYS 3 HA LYS 3 -0.080 -1.072 -6.989 16 HB2 LYS 3 2HB LYS 3 -2.446 -1.834 -6.361 17 HB3 LYS 3 3HB LYS 3 -1.125 -2.351 -5.323 18 HG2 LYS 3 2HG LYS 3 -2.088 0.119 -4.327 19 HG3 LYS 3 3HG LYS 3 -3.477 -0.927 -4.630 20 HD2 LYS 3 2HD LYS 3 -1.032 -1.775 -3.082 21 HD3 LYS 3 3HD LYS 3 -2.498 -1.135 -2.337 22 HE2 LYS 3 2HE LYS 3 -3.061 -3.273 -4.216 23 HE3 LYS 3 3HE LYS 3 -1.967 -3.788 -2.933 24 HZ1 LYS 3 3HZ LYS 3 -4.090 -4.182 -2.097 25 HZ2 LYS 3 1HZ LYS 3 -4.713 -2.724 -2.687 26 HZ3 LYS 3 2HZ LYS 3 -3.647 -2.718 -1.374 27 H ARG 4 H ARG 4 -2.111 1.498 -5.630 28 HA ARG 4 HA ARG 4 -2.892 2.208 -8.381 29 HB2 ARG 4 2HB ARG 4 -4.919 3.252 -6.920 30 HB3 ARG 4 3HB ARG 4 -4.972 1.668 -7.682 31 HG2 ARG 4 2HG ARG 4 -4.287 0.620 -5.599 32 HG3 ARG 4 3HG ARG 4 -4.172 2.204 -4.829 33 HD2 ARG 4 2HD ARG 4 -6.727 2.093 -5.971 34 HD3 ARG 4 3HD ARG 4 -6.472 0.519 -5.219 35 HE ARG 4 HE ARG 4 -5.745 2.696 -3.510 36 HH11 ARG 4 1HH1 ARG 4 -8.403 0.766 -4.662 37 HH12 ARG 4 2HH1 ARG 4 -9.385 1.050 -3.264 38 HH21 ARG 4 1HH2 ARG 4 -7.029 3.077 -1.664 39 HH22 ARG 4 2HH2 ARG 4 -8.603 2.366 -1.559 40 H LYS 5 H LYS 5 -3.750 3.958 -5.472 41 HA LYS 5 HA LYS 5 -1.782 6.039 -6.129 42 HB2 LYS 5 2HB LYS 5 -3.550 7.751 -5.626 43 HB3 LYS 5 3HB LYS 5 -3.810 6.840 -7.108 44 HG2 LYS 5 2HG LYS 5 -5.912 6.850 -6.190 45 HG3 LYS 5 3HG LYS 5 -5.276 5.314 -5.596 46 HD2 LYS 5 2HD LYS 5 -4.478 7.154 -3.685 47 HD3 LYS 5 3HD LYS 5 -6.105 7.678 -4.126 48 HE2 LYS 5 2HE LYS 5 -5.250 4.970 -3.123 49 HE3 LYS 5 3HE LYS 5 -6.296 6.135 -2.313 50 HZ1 LYS 5 3HZ LYS 5 -7.810 4.678 -3.195 51 HZ2 LYS 5 1HZ LYS 5 -6.894 4.369 -4.584 52 HZ3 LYS 5 2HZ LYS 5 -7.736 5.828 -4.434 53 H ARG 6 H ARG 6 -2.715 3.911 -3.913 54 HA ARG 6 HA ARG 6 -3.264 4.847 -1.511 55 HB2 ARG 6 2HB ARG 6 -2.103 2.588 -2.277 56 HB3 ARG 6 3HB ARG 6 -0.674 3.372 -1.615 57 HG2 ARG 6 2HG ARG 6 -1.342 3.074 0.497 58 HG3 ARG 6 3HG ARG 6 -3.016 3.495 0.131 59 HD2 ARG 6 2HD ARG 6 -3.612 1.353 -0.002 60 HD3 ARG 6 3HD ARG 6 -2.264 0.976 -1.074 61 HE ARG 6 HE ARG 6 -1.192 0.068 0.715 62 HH11 ARG 6 1HH1 ARG 6 -3.558 2.335 1.889 63 HH12 ARG 6 2HH1 ARG 6 -3.267 1.974 3.558 64 HH21 ARG 6 1HH2 ARG 6 -0.799 -0.416 2.909 65 HH22 ARG 6 2HH2 ARG 6 -1.697 0.410 4.137 66 H PHE 7 H PHE 7 -0.008 5.230 -2.907 67 HA PHE 7 HA PHE 7 0.382 7.530 -1.108 68 HB2 PHE 7 2HB PHE 7 2.672 5.872 -2.127 69 HB3 PHE 7 3HB PHE 7 2.621 6.947 -0.734 70 HD1 PHE 7 HD1 PHE 7 0.791 6.209 1.080 71 HD2 PHE 7 HD2 PHE 7 2.707 3.625 -1.707 72 HE1 PHE 7 HE1 PHE 7 0.324 4.289 2.545 73 HE2 PHE 7 HE2 PHE 7 2.243 1.700 -0.246 74 HZ PHE 7 HZ PHE 7 1.049 2.031 1.883 75 H GLY 8 H GLY 8 0.221 6.416 -4.287 76 HA2 GLY 8 2HA GLY 8 1.818 8.664 -5.314 77 HA3 GLY 8 3HA GLY 8 1.311 7.262 -6.245 Start of MODEL 9 1 H1 GLY 1 H GLY 1 3.685 -1.096 -2.007 2 HA2 GLY 1 2HA GLY 1 1.399 -1.162 -1.700 3 HA3 GLY 1 3HA GLY 1 1.571 0.106 -0.496 4 H TRP 2 H TRP 2 2.793 0.492 -3.738 5 HA TRP 2 HA TRP 2 0.972 2.729 -4.126 6 HB2 TRP 2 2HB TRP 2 3.241 1.802 -5.899 7 HB3 TRP 2 3HB TRP 2 2.400 3.348 -5.982 8 HD1 TRP 2 HD1 TRP 2 4.544 1.408 -3.382 9 HE1 TRP 2 HE1 TRP 2 5.977 3.125 -2.108 10 HE3 TRP 2 HE3 TRP 2 2.809 5.693 -5.565 11 HZ2 TRP 2 HZ2 TRP 2 6.326 5.925 -2.038 12 HZ3 TRP 2 HZ3 TRP 2 3.744 7.849 -4.838 13 HH2 TRP 2 HH2 TRP 2 5.466 7.961 -3.110 14 H LYS 3 H LYS 3 -0.071 0.020 -4.238 15 HA LYS 3 HA LYS 3 -0.439 -1.070 -6.724 16 HB2 LYS 3 2HB LYS 3 -2.768 -1.701 -5.852 17 HB3 LYS 3 3HB LYS 3 -1.377 -2.245 -4.923 18 HG2 LYS 3 2HG LYS 3 -2.139 0.301 -3.936 19 HG3 LYS 3 3HG LYS 3 -3.589 -0.697 -4.064 20 HD2 LYS 3 2HD LYS 3 -1.068 -1.728 -2.797 21 HD3 LYS 3 3HD LYS 3 -2.257 -0.802 -1.877 22 HE2 LYS 3 2HE LYS 3 -3.817 -2.467 -1.958 23 HE3 LYS 3 3HE LYS 3 -3.238 -3.084 -3.504 24 HZ1 LYS 3 3HZ LYS 3 -1.154 -3.621 -1.940 25 HZ2 LYS 3 1HZ LYS 3 -2.420 -4.711 -2.211 26 HZ3 LYS 3 2HZ LYS 3 -2.404 -3.763 -0.810 27 H ARG 4 H ARG 4 -2.229 1.632 -5.284 28 HA ARG 4 HA ARG 4 -3.223 2.288 -7.979 29 HB2 ARG 4 2HB ARG 4 -5.075 3.452 -6.377 30 HB3 ARG 4 3HB ARG 4 -5.256 1.857 -7.095 31 HG2 ARG 4 2HG ARG 4 -4.421 0.828 -5.052 32 HG3 ARG 4 3HG ARG 4 -4.207 2.424 -4.330 33 HD2 ARG 4 2HD ARG 4 -6.252 1.805 -3.473 34 HD3 ARG 4 3HD ARG 4 -6.733 2.711 -4.907 35 HE ARG 4 HE ARG 4 -6.534 0.121 -5.756 36 HH11 ARG 4 1HH1 ARG 4 -8.306 1.777 -3.259 37 HH12 ARG 4 2HH1 ARG 4 -9.645 0.679 -3.299 38 HH21 ARG 4 1HH2 ARG 4 -8.291 -1.332 -5.818 39 HH22 ARG 4 2HH2 ARG 4 -9.635 -1.090 -4.754 40 H LYS 5 H LYS 5 -3.748 4.144 -5.052 41 HA LYS 5 HA LYS 5 -1.778 6.131 -5.945 42 HB2 LYS 5 2HB LYS 5 -3.287 7.926 -5.779 43 HB3 LYS 5 3HB LYS 5 -4.179 6.679 -6.640 44 HG2 LYS 5 2HG LYS 5 -4.411 7.033 -3.671 45 HG3 LYS 5 3HG LYS 5 -5.406 7.943 -4.810 46 HD2 LYS 5 2HD LYS 5 -6.787 6.213 -5.012 47 HD3 LYS 5 3HD LYS 5 -5.453 5.190 -5.551 48 HE2 LYS 5 2HE LYS 5 -6.515 4.213 -3.607 49 HE3 LYS 5 3HE LYS 5 -4.881 4.735 -3.202 50 HZ1 LYS 5 3HZ LYS 5 -7.283 6.383 -2.656 51 HZ2 LYS 5 1HZ LYS 5 -5.714 6.613 -2.065 52 HZ3 LYS 5 2HZ LYS 5 -6.635 5.298 -1.531 53 H ARG 6 H ARG 6 -2.580 4.099 -3.595 54 HA ARG 6 HA ARG 6 -2.880 5.121 -1.181 55 HB2 ARG 6 2HB ARG 6 -1.872 2.798 -1.984 56 HB3 ARG 6 3HB ARG 6 -0.366 3.543 -1.463 57 HG2 ARG 6 2HG ARG 6 -0.923 3.466 0.730 58 HG3 ARG 6 3HG ARG 6 -2.645 3.685 0.415 59 HD2 ARG 6 2HD ARG 6 -2.461 1.302 -0.635 60 HD3 ARG 6 3HD ARG 6 -1.002 1.191 0.350 61 HE ARG 6 HE ARG 6 -2.317 1.007 2.214 62 HH11 ARG 6 1HH1 ARG 6 -4.247 2.186 -0.433 63 HH12 ARG 6 2HH1 ARG 6 -5.745 2.054 0.429 64 HH21 ARG 6 1HH2 ARG 6 -4.282 0.829 3.359 65 HH22 ARG 6 2HH2 ARG 6 -5.763 1.282 2.586 66 H PHE 7 H PHE 7 0.240 5.349 -2.886 67 HA PHE 7 HA PHE 7 0.885 7.666 -1.185 68 HB2 PHE 7 2HB PHE 7 2.999 5.898 -2.386 69 HB3 PHE 7 3HB PHE 7 3.133 7.011 -1.028 70 HD1 PHE 7 HD2 PHE 7 1.438 6.391 0.970 71 HD2 PHE 7 HD1 PHE 7 3.027 3.668 -1.890 72 HE1 PHE 7 HE2 PHE 7 1.053 4.530 2.533 73 HE2 PHE 7 HE1 PHE 7 2.643 1.803 -0.332 74 HZ PHE 7 HZ PHE 7 1.657 2.233 1.884 75 H GLY 8 H GLY 8 0.370 6.504 -4.307 76 HA2 GLY 8 2HA GLY 8 1.897 8.716 -5.515 77 HA3 GLY 8 3HA GLY 8 1.352 7.279 -6.368 Start of MODEL 10 1 H1 GLY 1 H GLY 1 3.489 -1.227 -1.349 2 HA2 GLY 1 2HA GLY 1 1.192 -1.272 -1.979 3 HA3 GLY 1 3HA GLY 1 1.278 -0.066 -0.704 4 H TRP 2 H TRP 2 2.706 0.489 -3.835 5 HA TRP 2 HA TRP 2 0.899 2.737 -4.227 6 HB2 TRP 2 2HB TRP 2 3.284 1.910 -5.894 7 HB3 TRP 2 3HB TRP 2 2.442 3.456 -5.950 8 HD1 TRP 2 HD1 TRP 2 4.418 1.387 -3.317 9 HE1 TRP 2 HE1 TRP 2 5.760 3.037 -1.868 10 HE3 TRP 2 HE3 TRP 2 2.818 5.776 -5.393 11 HZ2 TRP 2 HZ2 TRP 2 6.095 5.830 -1.635 12 HZ3 TRP 2 HZ3 TRP 2 3.697 7.893 -4.499 13 HH2 TRP 2 HH2 TRP 2 5.301 7.917 -2.658 14 H LYS 3 H LYS 3 -0.109 0.028 -4.546 15 HA LYS 3 HA LYS 3 -0.309 -0.925 -7.108 16 HB2 LYS 3 2HB LYS 3 -2.681 -1.622 -6.417 17 HB3 LYS 3 3HB LYS 3 -1.341 -2.209 -5.440 18 HG2 LYS 3 2HG LYS 3 -2.190 0.270 -4.356 19 HG3 LYS 3 3HG LYS 3 -3.617 -0.733 -4.624 20 HD2 LYS 3 2HD LYS 3 -1.203 -1.934 -3.342 21 HD3 LYS 3 3HD LYS 3 -2.270 -0.906 -2.383 22 HE2 LYS 3 2HE LYS 3 -4.123 -2.449 -3.485 23 HE3 LYS 3 3HE LYS 3 -2.771 -3.574 -3.593 24 HZ1 LYS 3 3HZ LYS 3 -2.438 -3.370 -1.221 25 HZ2 LYS 3 1HZ LYS 3 -4.030 -3.845 -1.537 26 HZ3 LYS 3 2HZ LYS 3 -3.696 -2.245 -1.103 27 H ARG 4 H ARG 4 -2.221 1.672 -5.632 28 HA ARG 4 HA ARG 4 -3.065 2.465 -8.341 29 HB2 ARG 4 2HB ARG 4 -5.009 3.539 -6.787 30 HB3 ARG 4 3HB ARG 4 -5.138 1.979 -7.590 31 HG2 ARG 4 2HG ARG 4 -4.375 0.869 -5.545 32 HG3 ARG 4 3HG ARG 4 -4.272 2.437 -4.743 33 HD2 ARG 4 2HD ARG 4 -6.760 2.668 -5.466 34 HD3 ARG 4 3HD ARG 4 -6.688 0.913 -5.627 35 HE ARG 4 HE ARG 4 -6.721 2.430 -3.188 36 HH11 ARG 4 1HH1 ARG 4 -5.781 -0.575 -4.673 37 HH12 ARG 4 2HH1 ARG 4 -5.807 -1.468 -3.188 38 HH21 ARG 4 1HH2 ARG 4 -6.758 1.266 -1.227 39 HH22 ARG 4 2HH2 ARG 4 -6.363 -0.420 -1.229 40 H LYS 5 H LYS 5 -3.767 4.174 -5.364 41 HA LYS 5 HA LYS 5 -1.759 6.208 -6.042 42 HB2 LYS 5 2HB LYS 5 -3.286 7.988 -5.882 43 HB3 LYS 5 3HB LYS 5 -4.116 6.782 -6.856 44 HG2 LYS 5 2HG LYS 5 -4.533 6.986 -3.893 45 HG3 LYS 5 3HG LYS 5 -5.459 7.953 -5.043 46 HD2 LYS 5 2HD LYS 5 -6.816 6.235 -5.426 47 HD3 LYS 5 3HD LYS 5 -5.446 5.239 -5.923 48 HE2 LYS 5 2HE LYS 5 -6.576 4.135 -4.119 49 HE3 LYS 5 3HE LYS 5 -5.025 4.728 -3.527 50 HZ1 LYS 5 3HZ LYS 5 -6.155 6.607 -2.529 51 HZ2 LYS 5 1HZ LYS 5 -6.815 5.158 -1.956 52 HZ3 LYS 5 2HZ LYS 5 -7.645 6.065 -3.117 53 H ARG 6 H ARG 6 -2.690 4.064 -3.843 54 HA ARG 6 HA ARG 6 -3.141 4.969 -1.407 55 HB2 ARG 6 2HB ARG 6 -2.068 2.691 -2.259 56 HB3 ARG 6 3HB ARG 6 -0.605 3.416 -1.605 57 HG2 ARG 6 2HG ARG 6 -1.203 2.926 0.471 58 HG3 ARG 6 3HG ARG 6 -2.790 3.666 0.254 59 HD2 ARG 6 2HD ARG 6 -3.659 1.638 -0.709 60 HD3 ARG 6 3HD ARG 6 -2.059 0.898 -0.687 61 HE ARG 6 HE ARG 6 -2.406 0.343 1.496 62 HH11 ARG 6 1HH1 ARG 6 -4.589 2.917 0.642 63 HH12 ARG 6 2HH1 ARG 6 -5.430 2.882 2.156 64 HH21 ARG 6 1HH2 ARG 6 -3.506 0.287 3.494 65 HH22 ARG 6 2HH2 ARG 6 -4.813 1.386 3.778 66 H PHE 7 H PHE 7 0.077 5.284 -2.902 67 HA PHE 7 HA PHE 7 0.600 7.524 -1.061 68 HB2 PHE 7 2HB PHE 7 2.798 5.822 -2.201 69 HB3 PHE 7 3HB PHE 7 2.834 6.867 -0.785 70 HD1 PHE 7 HD2 PHE 7 1.030 6.145 1.071 71 HD2 PHE 7 HD1 PHE 7 2.795 3.569 -1.822 72 HE1 PHE 7 HE2 PHE 7 0.556 4.208 2.512 73 HE2 PHE 7 HE1 PHE 7 2.323 1.627 -0.385 74 HZ PHE 7 HZ PHE 7 1.203 1.945 1.785 75 H GLY 8 H GLY 8 0.293 6.500 -4.259 76 HA2 GLY 8 2HA GLY 8 1.905 8.743 -5.278 77 HA3 GLY 8 3HA GLY 8 1.366 7.365 -6.226 Start of MODEL 11 1 H1 GLY 1 H GLY 1 1.597 -2.118 -0.956 2 HA2 GLY 1 2HA GLY 1 1.763 0.129 -0.381 3 HA3 GLY 1 3HA GLY 1 3.155 0.004 -1.446 4 H TRP 2 H TRP 2 2.884 0.572 -3.690 5 HA TRP 2 HA TRP 2 0.973 2.752 -3.994 6 HB2 TRP 2 2HB TRP 2 3.187 1.915 -5.876 7 HB3 TRP 2 3HB TRP 2 2.298 3.436 -5.894 8 HD1 TRP 2 HD1 TRP 2 4.511 1.543 -3.310 9 HE1 TRP 2 HE1 TRP 2 6.002 3.281 -2.135 10 HE3 TRP 2 HE3 TRP 2 2.821 5.768 -5.639 11 HZ2 TRP 2 HZ2 TRP 2 6.407 6.074 -2.189 12 HZ3 TRP 2 HZ3 TRP 2 3.812 7.933 -5.020 13 HH2 TRP 2 HH2 TRP 2 5.567 8.081 -3.329 14 H LYS 3 H LYS 3 -0.018 0.050 -4.039 15 HA LYS 3 HA LYS 3 -0.430 -1.122 -6.475 16 HB2 LYS 3 2HB LYS 3 -2.737 -1.739 -5.545 17 HB3 LYS 3 3HB LYS 3 -1.330 -2.232 -4.613 18 HG2 LYS 3 2HG LYS 3 -2.103 0.343 -3.717 19 HG3 LYS 3 3HG LYS 3 -3.547 -0.670 -3.788 20 HD2 LYS 3 2HD LYS 3 -0.974 -1.489 -2.446 21 HD3 LYS 3 3HD LYS 3 -2.334 -0.745 -1.603 22 HE2 LYS 3 2HE LYS 3 -2.904 -3.119 -3.284 23 HE3 LYS 3 3HE LYS 3 -2.020 -3.387 -1.782 24 HZ1 LYS 3 3HZ LYS 3 -4.489 -3.556 -1.604 25 HZ2 LYS 3 1HZ LYS 3 -4.580 -1.896 -1.919 26 HZ3 LYS 3 2HZ LYS 3 -3.784 -2.451 -0.534 27 H ARG 4 H ARG 4 -2.197 1.631 -5.109 28 HA ARG 4 HA ARG 4 -3.256 2.172 -7.805 29 HB2 ARG 4 2HB ARG 4 -5.066 3.410 -6.213 30 HB3 ARG 4 3HB ARG 4 -5.265 1.782 -6.848 31 HG2 ARG 4 2HG ARG 4 -4.376 0.854 -4.779 32 HG3 ARG 4 3HG ARG 4 -4.146 2.484 -4.142 33 HD2 ARG 4 2HD ARG 4 -6.168 1.917 -3.204 34 HD3 ARG 4 3HD ARG 4 -6.689 2.738 -4.675 35 HE ARG 4 HE ARG 4 -6.473 0.071 -5.332 36 HH11 ARG 4 1HH1 ARG 4 -8.291 1.986 -3.064 37 HH12 ARG 4 2HH1 ARG 4 -9.651 0.913 -3.049 38 HH21 ARG 4 1HH2 ARG 4 -8.257 -1.350 -5.321 39 HH22 ARG 4 2HH2 ARG 4 -9.631 -0.985 -4.332 40 H LYS 5 H LYS 5 -3.722 4.167 -4.965 41 HA LYS 5 HA LYS 5 -1.760 6.102 -5.986 42 HB2 LYS 5 2HB LYS 5 -3.262 7.906 -5.882 43 HB3 LYS 5 3HB LYS 5 -4.174 6.621 -6.663 44 HG2 LYS 5 2HG LYS 5 -4.348 7.126 -3.711 45 HG3 LYS 5 3HG LYS 5 -5.363 7.979 -4.876 46 HD2 LYS 5 2HD LYS 5 -6.750 6.244 -4.964 47 HD3 LYS 5 3HD LYS 5 -5.428 5.191 -5.474 48 HE2 LYS 5 2HE LYS 5 -6.445 4.311 -3.466 49 HE3 LYS 5 3HE LYS 5 -4.811 4.869 -3.109 50 HZ1 LYS 5 3HZ LYS 5 -5.891 6.995 -2.345 51 HZ2 LYS 5 1HZ LYS 5 -6.163 5.640 -1.369 52 HZ3 LYS 5 2HZ LYS 5 -7.373 6.182 -2.418 53 H ARG 6 H ARG 6 -2.513 4.185 -3.530 54 HA ARG 6 HA ARG 6 -2.774 5.310 -1.160 55 HB2 ARG 6 2HB ARG 6 -0.372 3.578 -1.765 56 HB3 ARG 6 3HB ARG 6 -1.158 3.776 -0.205 57 HG2 ARG 6 2HG ARG 6 -3.208 2.944 -1.849 58 HG3 ARG 6 3HG ARG 6 -1.817 2.015 -2.412 59 HD2 ARG 6 2HD ARG 6 -1.576 0.909 -0.422 60 HD3 ARG 6 3HD ARG 6 -2.280 2.225 0.517 61 HE ARG 6 HE ARG 6 -4.256 1.097 -1.138 62 HH11 ARG 6 1HH1 ARG 6 -2.359 0.357 1.686 63 HH12 ARG 6 2HH1 ARG 6 -3.547 -0.704 2.367 64 HH21 ARG 6 1HH2 ARG 6 -5.828 -0.298 -0.252 65 HH22 ARG 6 2HH2 ARG 6 -5.520 -1.076 1.263 66 H PHE 7 H PHE 7 0.318 5.485 -2.921 67 HA PHE 7 HA PHE 7 0.960 7.893 -1.350 68 HB2 PHE 7 2HB PHE 7 3.081 6.085 -2.473 69 HB3 PHE 7 3HB PHE 7 3.212 7.266 -1.174 70 HD1 PHE 7 HD2 PHE 7 1.810 6.763 0.959 71 HD2 PHE 7 HD1 PHE 7 2.861 3.850 -1.961 72 HE1 PHE 7 HE2 PHE 7 1.455 4.979 2.616 73 HE2 PHE 7 HE1 PHE 7 2.507 2.061 -0.309 74 HZ PHE 7 HZ PHE 7 1.804 2.625 1.983 75 H GLY 8 H GLY 8 0.416 6.567 -4.398 76 HA2 GLY 8 2HA GLY 8 2.141 7.885 -6.106 77 HA3 GLY 8 3HA GLY 8 0.474 7.494 -6.499 Start of MODEL 12 1 H1 GLY 1 H GLY 1 2.195 -1.746 -3.074 2 HA2 GLY 1 2HA GLY 1 1.021 -0.476 -0.684 3 HA3 GLY 1 3HA GLY 1 2.649 -0.070 -1.205 4 H TRP 2 H TRP 2 2.516 0.274 -3.834 5 HA TRP 2 HA TRP 2 0.771 2.602 -4.076 6 HB2 TRP 2 2HB TRP 2 2.956 1.687 -5.955 7 HB3 TRP 2 3HB TRP 2 2.166 3.262 -5.934 8 HD1 TRP 2 HD1 TRP 2 4.217 1.144 -3.390 9 HE1 TRP 2 HE1 TRP 2 5.795 2.744 -2.135 10 HE3 TRP 2 HE3 TRP 2 2.827 5.547 -5.587 11 HZ2 TRP 2 HZ2 TRP 2 6.374 5.506 -2.082 12 HZ3 TRP 2 HZ3 TRP 2 3.942 7.622 -4.877 13 HH2 TRP 2 HH2 TRP 2 5.678 7.600 -3.161 14 H LYS 3 H LYS 3 -0.407 -0.011 -4.223 15 HA LYS 3 HA LYS 3 -0.852 -1.086 -6.698 16 HB2 LYS 3 2HB LYS 3 -3.218 -1.556 -5.829 17 HB3 LYS 3 3HB LYS 3 -1.870 -2.176 -4.884 18 HG2 LYS 3 2HG LYS 3 -2.380 0.373 -3.862 19 HG3 LYS 3 3HG LYS 3 -3.963 -0.366 -4.115 20 HD2 LYS 3 2HD LYS 3 -3.209 -0.900 -1.896 21 HD3 LYS 3 3HD LYS 3 -3.162 -2.368 -2.876 22 HE2 LYS 3 2HE LYS 3 -0.693 -1.695 -3.304 23 HE3 LYS 3 3HE LYS 3 -0.899 -0.679 -1.878 24 HZ1 LYS 3 3HZ LYS 3 -0.050 -3.115 -1.653 25 HZ2 LYS 3 1HZ LYS 3 -1.695 -3.501 -1.736 26 HZ3 LYS 3 2HZ LYS 3 -1.126 -2.482 -0.512 27 H ARG 4 H ARG 4 -2.474 1.735 -5.283 28 HA ARG 4 HA ARG 4 -3.408 2.437 -7.988 29 HB2 ARG 4 2HB ARG 4 -5.192 3.729 -6.415 30 HB3 ARG 4 3HB ARG 4 -5.467 2.135 -7.104 31 HG2 ARG 4 2HG ARG 4 -4.852 1.063 -5.069 32 HG3 ARG 4 3HG ARG 4 -4.287 2.585 -4.376 33 HD2 ARG 4 2HD ARG 4 -6.349 2.473 -3.407 34 HD3 ARG 4 3HD ARG 4 -6.771 3.325 -4.892 35 HE ARG 4 HE ARG 4 -8.003 1.511 -5.528 36 HH11 ARG 4 1HH1 ARG 4 -5.799 0.547 -3.012 37 HH12 ARG 4 2HH1 ARG 4 -6.468 -1.043 -2.855 38 HH21 ARG 4 1HH2 ARG 4 -8.893 -0.580 -5.330 39 HH22 ARG 4 2HH2 ARG 4 -8.228 -1.684 -4.175 40 H LYS 5 H LYS 5 -3.814 4.339 -5.070 41 HA LYS 5 HA LYS 5 -1.727 6.195 -5.983 42 HB2 LYS 5 2HB LYS 5 -3.119 8.079 -5.811 43 HB3 LYS 5 3HB LYS 5 -4.101 6.887 -6.652 44 HG2 LYS 5 2HG LYS 5 -4.266 7.291 -3.682 45 HG3 LYS 5 3HG LYS 5 -5.231 8.228 -4.825 46 HD2 LYS 5 2HD LYS 5 -6.706 6.570 -4.945 47 HD3 LYS 5 3HD LYS 5 -5.444 5.481 -5.528 48 HE2 LYS 5 2HE LYS 5 -5.215 4.481 -3.527 49 HE3 LYS 5 3HE LYS 5 -5.376 5.996 -2.641 50 HZ1 LYS 5 3HZ LYS 5 -7.198 4.210 -2.417 51 HZ2 LYS 5 1HZ LYS 5 -7.732 4.776 -3.920 52 HZ3 LYS 5 2HZ LYS 5 -7.661 5.828 -2.597 53 H ARG 6 H ARG 6 -2.613 4.216 -3.625 54 HA ARG 6 HA ARG 6 -2.835 5.239 -1.207 55 HB2 ARG 6 2HB ARG 6 -1.905 2.882 -2.052 56 HB3 ARG 6 3HB ARG 6 -0.389 3.568 -1.483 57 HG2 ARG 6 2HG ARG 6 -0.916 2.982 0.581 58 HG3 ARG 6 3HG ARG 6 -2.324 4.044 0.517 59 HD2 ARG 6 2HD ARG 6 -3.444 2.078 -0.740 60 HD3 ARG 6 3HD ARG 6 -2.138 1.111 -0.056 61 HE ARG 6 HE ARG 6 -3.142 2.422 2.092 62 HH11 ARG 6 1HH1 ARG 6 -4.560 0.453 -0.405 63 HH12 ARG 6 2HH1 ARG 6 -5.834 -0.143 0.608 64 HH21 ARG 6 1HH2 ARG 6 -4.814 1.645 3.435 65 HH22 ARG 6 2HH2 ARG 6 -5.978 0.536 2.791 66 H PHE 7 H PHE 7 0.285 5.322 -2.926 67 HA PHE 7 HA PHE 7 1.032 7.626 -1.248 68 HB2 PHE 7 2HB PHE 7 3.065 5.738 -2.407 69 HB3 PHE 7 3HB PHE 7 3.247 6.869 -1.071 70 HD1 PHE 7 HD2 PHE 7 1.784 6.385 1.028 71 HD2 PHE 7 HD1 PHE 7 2.715 3.506 -1.965 72 HE1 PHE 7 HE2 PHE 7 1.304 4.576 2.625 73 HE2 PHE 7 HE1 PHE 7 2.236 1.692 -0.373 74 HZ PHE 7 HZ PHE 7 1.530 2.226 1.925 75 H GLY 8 H GLY 8 0.478 6.445 -4.356 76 HA2 GLY 8 2HA GLY 8 2.187 8.470 -5.622 77 HA3 GLY 8 3HA GLY 8 1.389 7.138 -6.445 Start of MODEL 13 1 H1 GLY 1 H GLY 1 1.913 -1.166 0.156 2 HA2 GLY 1 2HA GLY 1 3.428 0.230 -1.430 3 HA3 GLY 1 3HA GLY 1 2.544 -1.121 -2.125 4 H TRP 2 H TRP 2 3.204 0.696 -3.887 5 HA TRP 2 HA TRP 2 1.079 2.674 -4.135 6 HB2 TRP 2 2HB TRP 2 3.392 2.150 -6.011 7 HB3 TRP 2 3HB TRP 2 2.348 3.568 -5.987 8 HD1 TRP 2 HD1 TRP 2 4.741 1.816 -3.465 9 HE1 TRP 2 HE1 TRP 2 6.013 3.653 -2.188 10 HE3 TRP 2 HE3 TRP 2 2.580 5.930 -5.595 11 HZ2 TRP 2 HZ2 TRP 2 6.090 6.473 -2.096 12 HZ3 TRP 2 HZ3 TRP 2 3.308 8.161 -4.856 13 HH2 TRP 2 HH2 TRP 2 5.027 8.425 -3.142 14 H LYS 3 H LYS 3 0.397 -0.127 -4.313 15 HA LYS 3 HA LYS 3 0.129 -1.221 -6.802 16 HB2 LYS 3 2HB LYS 3 -2.125 -2.101 -5.924 17 HB3 LYS 3 3HB LYS 3 -0.670 -2.519 -5.028 18 HG2 LYS 3 2HG LYS 3 -1.143 -0.819 -3.384 19 HG3 LYS 3 3HG LYS 3 -2.541 -0.270 -4.312 20 HD2 LYS 3 2HD LYS 3 -3.845 -1.852 -3.432 21 HD3 LYS 3 3HD LYS 3 -2.662 -3.114 -3.783 22 HE2 LYS 3 2HE LYS 3 -1.401 -2.366 -1.751 23 HE3 LYS 3 3HE LYS 3 -2.757 -1.305 -1.374 24 HZ1 LYS 3 3HZ LYS 3 -2.477 -3.977 -0.708 25 HZ2 LYS 3 1HZ LYS 3 -3.689 -3.922 -1.887 26 HZ3 LYS 3 2HZ LYS 3 -3.838 -2.999 -0.477 27 H ARG 4 H ARG 4 -1.952 1.249 -5.337 28 HA ARG 4 HA ARG 4 -3.019 1.811 -8.025 29 HB2 ARG 4 2HB ARG 4 -5.005 2.733 -6.452 30 HB3 ARG 4 3HB ARG 4 -4.975 1.108 -7.124 31 HG2 ARG 4 2HG ARG 4 -4.422 0.139 -5.112 32 HG3 ARG 4 3HG ARG 4 -3.713 1.623 -4.472 33 HD2 ARG 4 2HD ARG 4 -5.791 1.198 -3.339 34 HD3 ARG 4 3HD ARG 4 -5.983 2.610 -4.378 35 HE ARG 4 HE ARG 4 -6.787 0.257 -5.733 36 HH11 ARG 4 1HH1 ARG 4 -7.798 2.481 -3.253 37 HH12 ARG 4 2HH1 ARG 4 -9.488 2.193 -3.502 38 HH21 ARG 4 1HH2 ARG 4 -9.009 -0.130 -6.071 39 HH22 ARG 4 2HH2 ARG 4 -10.176 0.708 -5.104 40 H LYS 5 H LYS 5 -3.756 3.569 -5.085 41 HA LYS 5 HA LYS 5 -2.034 5.781 -5.968 42 HB2 LYS 5 2HB LYS 5 -3.892 7.349 -5.289 43 HB3 LYS 5 3HB LYS 5 -4.187 6.420 -6.753 44 HG2 LYS 5 2HG LYS 5 -6.204 6.284 -5.637 45 HG3 LYS 5 3HG LYS 5 -5.411 4.772 -5.191 46 HD2 LYS 5 2HD LYS 5 -6.489 5.917 -3.274 47 HD3 LYS 5 3HD LYS 5 -4.751 5.690 -3.062 48 HE2 LYS 5 2HE LYS 5 -4.347 7.899 -3.043 49 HE3 LYS 5 3HE LYS 5 -5.488 8.216 -4.349 50 HZ1 LYS 5 3HZ LYS 5 -6.225 9.270 -2.329 51 HZ2 LYS 5 1HZ LYS 5 -6.167 7.803 -1.487 52 HZ3 LYS 5 2HZ LYS 5 -7.296 8.023 -2.727 53 H ARG 6 H ARG 6 -2.530 3.639 -3.643 54 HA ARG 6 HA ARG 6 -2.926 4.574 -1.208 55 HB2 ARG 6 2HB ARG 6 -1.563 2.441 -2.118 56 HB3 ARG 6 3HB ARG 6 -0.225 3.378 -1.466 57 HG2 ARG 6 2HG ARG 6 -0.698 2.522 0.520 58 HG3 ARG 6 3HG ARG 6 -2.192 3.461 0.505 59 HD2 ARG 6 2HD ARG 6 -3.189 1.514 -0.819 60 HD3 ARG 6 3HD ARG 6 -1.763 0.605 -0.319 61 HE ARG 6 HE ARG 6 -2.708 1.568 2.016 62 HH11 ARG 6 1HH1 ARG 6 -4.198 -0.163 -0.611 63 HH12 ARG 6 2HH1 ARG 6 -5.366 -0.950 0.399 64 HH21 ARG 6 1HH2 ARG 6 -4.241 0.539 3.355 65 HH22 ARG 6 2HH2 ARG 6 -5.390 -0.550 2.654 66 H PHE 7 H PHE 7 0.126 5.226 -2.929 67 HA PHE 7 HA PHE 7 0.463 7.602 -1.218 68 HB2 PHE 7 2HB PHE 7 2.791 6.122 -2.412 69 HB3 PHE 7 3HB PHE 7 2.776 7.243 -1.054 70 HD1 PHE 7 HD2 PHE 7 1.401 6.465 1.027 71 HD2 PHE 7 HD1 PHE 7 2.872 3.860 -2.002 72 HE1 PHE 7 HE2 PHE 7 1.255 4.570 2.590 73 HE2 PHE 7 HE1 PHE 7 2.726 1.961 -0.444 74 HZ PHE 7 HZ PHE 7 1.918 2.315 1.856 75 H GLY 8 H GLY 8 0.112 6.387 -4.343 76 HA2 GLY 8 2HA GLY 8 1.350 8.775 -5.546 77 HA3 GLY 8 3HA GLY 8 0.988 7.283 -6.402 Start of MODEL 14 1 H1 GLY 1 H GLY 1 1.753 -0.648 0.350 2 HA2 GLY 1 2HA GLY 1 3.019 -0.033 -1.486 3 HA3 GLY 1 3HA GLY 1 2.090 -1.312 -2.252 4 H TRP 2 H TRP 2 2.897 0.512 -3.937 5 HA TRP 2 HA TRP 2 0.894 2.614 -4.185 6 HB2 TRP 2 2HB TRP 2 3.228 2.012 -6.011 7 HB3 TRP 2 3HB TRP 2 2.265 3.486 -5.974 8 HD1 TRP 2 HD1 TRP 2 4.481 1.530 -3.441 9 HE1 TRP 2 HE1 TRP 2 5.816 3.255 -2.075 10 HE3 TRP 2 HE3 TRP 2 2.617 5.819 -5.505 11 HZ2 TRP 2 HZ2 TRP 2 6.048 6.062 -1.895 12 HZ3 TRP 2 HZ3 TRP 2 3.448 7.983 -4.680 13 HH2 TRP 2 HH2 TRP 2 5.128 8.100 -2.912 14 H LYS 3 H LYS 3 0.061 -0.138 -4.466 15 HA LYS 3 HA LYS 3 -0.195 -1.144 -6.993 16 HB2 LYS 3 2HB LYS 3 -2.519 -1.919 -6.204 17 HB3 LYS 3 3HB LYS 3 -1.117 -2.444 -5.281 18 HG2 LYS 3 2HG LYS 3 -1.542 -0.766 -3.600 19 HG3 LYS 3 3HG LYS 3 -2.879 -0.113 -4.550 20 HD2 LYS 3 2HD LYS 3 -4.211 -2.010 -4.181 21 HD3 LYS 3 3HD LYS 3 -2.835 -2.979 -3.651 22 HE2 LYS 3 2HE LYS 3 -3.302 -0.573 -2.049 23 HE3 LYS 3 3HE LYS 3 -4.624 -1.738 -2.000 24 HZ1 LYS 3 3HZ LYS 3 -2.510 -3.336 -1.679 25 HZ2 LYS 3 1HZ LYS 3 -3.380 -2.660 -0.395 26 HZ3 LYS 3 2HZ LYS 3 -1.944 -1.935 -0.918 27 H ARG 4 H ARG 4 -2.176 1.398 -5.513 28 HA ARG 4 HA ARG 4 -3.131 2.096 -8.211 29 HB2 ARG 4 2HB ARG 4 -5.107 3.085 -6.667 30 HB3 ARG 4 3HB ARG 4 -5.148 1.480 -7.385 31 HG2 ARG 4 2HG ARG 4 -4.720 0.424 -5.390 32 HG3 ARG 4 3HG ARG 4 -3.932 1.840 -4.689 33 HD2 ARG 4 2HD ARG 4 -5.932 1.851 -3.560 34 HD3 ARG 4 3HD ARG 4 -6.311 2.903 -4.923 35 HE ARG 4 HE ARG 4 -7.833 1.356 -5.631 36 HH11 ARG 4 1HH1 ARG 4 -5.622 -0.176 -3.421 37 HH12 ARG 4 2HH1 ARG 4 -6.495 -1.671 -3.379 38 HH21 ARG 4 1HH2 ARG 4 -8.992 -0.608 -5.584 39 HH22 ARG 4 2HH2 ARG 4 -8.412 -1.916 -4.610 40 H LYS 5 H LYS 5 -3.853 3.809 -5.241 41 HA LYS 5 HA LYS 5 -1.985 5.944 -6.009 42 HB2 LYS 5 2HB LYS 5 -3.771 7.595 -5.335 43 HB3 LYS 5 3HB LYS 5 -4.075 6.726 -6.834 44 HG2 LYS 5 2HG LYS 5 -6.128 6.674 -5.779 45 HG3 LYS 5 3HG LYS 5 -5.434 5.107 -5.356 46 HD2 LYS 5 2HD LYS 5 -6.502 6.257 -3.437 47 HD3 LYS 5 3HD LYS 5 -4.787 5.925 -3.183 48 HE2 LYS 5 2HE LYS 5 -4.253 8.108 -3.105 49 HE3 LYS 5 3HE LYS 5 -5.361 8.527 -4.411 50 HZ1 LYS 5 3HZ LYS 5 -5.711 9.066 -1.754 51 HZ2 LYS 5 1HZ LYS 5 -6.748 7.760 -2.038 52 HZ3 LYS 5 2HZ LYS 5 -6.894 9.171 -2.959 53 H ARG 6 H ARG 6 -2.668 3.769 -3.764 54 HA ARG 6 HA ARG 6 -3.082 4.655 -1.314 55 HB2 ARG 6 2HB ARG 6 -1.835 2.469 -2.236 56 HB3 ARG 6 3HB ARG 6 -0.446 3.308 -1.557 57 HG2 ARG 6 2HG ARG 6 -1.054 2.851 0.538 58 HG3 ARG 6 3HG ARG 6 -2.744 3.256 0.233 59 HD2 ARG 6 2HD ARG 6 -3.203 1.097 -0.618 60 HD3 ARG 6 3HD ARG 6 -1.490 0.697 -0.726 61 HE ARG 6 HE ARG 6 -1.508 0.139 1.499 62 HH11 ARG 6 1HH1 ARG 6 -4.418 1.883 0.717 63 HH12 ARG 6 2HH1 ARG 6 -5.173 1.569 2.245 64 HH21 ARG 6 1HH2 ARG 6 -2.491 -0.282 3.515 65 HH22 ARG 6 2HH2 ARG 6 -4.075 0.338 3.836 66 H PHE 7 H PHE 7 0.050 5.181 -2.930 67 HA PHE 7 HA PHE 7 0.470 7.484 -1.140 68 HB2 PHE 7 2HB PHE 7 2.746 5.908 -2.313 69 HB3 PHE 7 3HB PHE 7 2.754 6.989 -0.923 70 HD1 PHE 7 HD2 PHE 7 1.277 6.232 1.094 71 HD2 PHE 7 HD1 PHE 7 2.688 3.635 -1.968 72 HE1 PHE 7 HE2 PHE 7 0.978 4.306 2.595 73 HE2 PHE 7 HE1 PHE 7 2.391 1.704 -0.472 74 HZ PHE 7 HZ PHE 7 1.536 2.038 1.813 75 H GLY 8 H GLY 8 0.143 6.380 -4.309 76 HA2 GLY 8 2HA GLY 8 1.621 8.654 -5.438 77 HA3 GLY 8 3HA GLY 8 1.024 7.267 -6.338 Start of MODEL 15 1 H1 GLY 1 H GLY 1 2.940 -2.283 -1.834 2 HA2 GLY 1 2HA GLY 1 2.073 -0.099 -0.609 3 HA3 GLY 1 3HA GLY 1 3.484 -0.017 -1.653 4 H TRP 2 H TRP 2 3.186 0.643 -3.866 5 HA TRP 2 HA TRP 2 1.060 2.622 -4.093 6 HB2 TRP 2 2HB TRP 2 3.371 2.116 -5.976 7 HB3 TRP 2 3HB TRP 2 2.326 3.534 -5.938 8 HD1 TRP 2 HD1 TRP 2 4.723 1.759 -3.436 9 HE1 TRP 2 HE1 TRP 2 5.996 3.585 -2.143 10 HE3 TRP 2 HE3 TRP 2 2.557 5.892 -5.524 11 HZ2 TRP 2 HZ2 TRP 2 6.071 6.404 -2.023 12 HZ3 TRP 2 HZ3 TRP 2 3.285 8.116 -4.765 13 HH2 TRP 2 HH2 TRP 2 5.005 8.365 -3.050 14 H LYS 3 H LYS 3 0.379 -0.178 -4.297 15 HA LYS 3 HA LYS 3 0.110 -1.248 -6.797 16 HB2 LYS 3 2HB LYS 3 -2.143 -2.138 -5.924 17 HB3 LYS 3 3HB LYS 3 -0.687 -2.564 -5.034 18 HG2 LYS 3 2HG LYS 3 -1.160 -0.879 -3.373 19 HG3 LYS 3 3HG LYS 3 -2.559 -0.323 -4.295 20 HD2 LYS 3 2HD LYS 3 -3.261 -1.750 -2.454 21 HD3 LYS 3 3HD LYS 3 -3.610 -2.523 -4.002 22 HE2 LYS 3 2HE LYS 3 -2.113 -4.185 -3.658 23 HE3 LYS 3 3HE LYS 3 -0.982 -3.135 -2.807 24 HZ1 LYS 3 3HZ LYS 3 -2.332 -4.996 -1.564 25 HZ2 LYS 3 1HZ LYS 3 -3.507 -3.782 -1.481 26 HZ3 LYS 3 2HZ LYS 3 -1.974 -3.521 -0.815 27 H ARG 4 H ARG 4 -1.972 1.206 -5.306 28 HA ARG 4 HA ARG 4 -3.042 1.793 -7.988 29 HB2 ARG 4 2HB ARG 4 -5.026 2.699 -6.404 30 HB3 ARG 4 3HB ARG 4 -4.996 1.081 -7.091 31 HG2 ARG 4 2HG ARG 4 -4.430 0.094 -5.088 32 HG3 ARG 4 3HG ARG 4 -3.739 1.579 -4.432 33 HD2 ARG 4 2HD ARG 4 -5.744 1.330 -3.267 34 HD3 ARG 4 3HD ARG 4 -6.128 2.502 -4.527 35 HE ARG 4 HE ARG 4 -6.701 -0.150 -5.372 36 HH11 ARG 4 1HH1 ARG 4 -7.891 2.449 -3.384 37 HH12 ARG 4 2HH1 ARG 4 -9.549 1.965 -3.516 38 HH21 ARG 4 1HH2 ARG 4 -8.881 -0.797 -5.553 39 HH22 ARG 4 2HH2 ARG 4 -10.111 0.118 -4.749 40 H LYS 5 H LYS 5 -3.777 3.523 -5.030 41 HA LYS 5 HA LYS 5 -2.057 5.744 -5.894 42 HB2 LYS 5 2HB LYS 5 -3.915 7.305 -5.198 43 HB3 LYS 5 3HB LYS 5 -4.211 6.389 -6.670 44 HG2 LYS 5 2HG LYS 5 -6.227 6.242 -5.554 45 HG3 LYS 5 3HG LYS 5 -5.432 4.726 -5.123 46 HD2 LYS 5 2HD LYS 5 -6.509 5.852 -3.194 47 HD3 LYS 5 3HD LYS 5 -4.771 5.624 -2.986 48 HE2 LYS 5 2HE LYS 5 -4.361 7.835 -2.966 49 HE3 LYS 5 3HE LYS 5 -5.531 8.164 -4.244 50 HZ1 LYS 5 3HZ LYS 5 -6.471 9.183 -2.423 51 HZ2 LYS 5 1HZ LYS 5 -5.965 7.987 -1.338 52 HZ3 LYS 5 2HZ LYS 5 -7.246 7.679 -2.398 53 H ARG 6 H ARG 6 -2.550 3.580 -3.588 54 HA ARG 6 HA ARG 6 -2.944 4.491 -1.145 55 HB2 ARG 6 2HB ARG 6 -1.600 2.361 -2.061 56 HB3 ARG 6 3HB ARG 6 -0.243 3.292 -1.442 57 HG2 ARG 6 2HG ARG 6 -0.676 2.492 0.573 58 HG3 ARG 6 3HG ARG 6 -2.206 3.371 0.556 59 HD2 ARG 6 2HD ARG 6 -2.893 1.235 -0.918 60 HD3 ARG 6 3HD ARG 6 -1.649 0.505 0.096 61 HE ARG 6 HE ARG 6 -3.101 0.598 1.851 62 HH11 ARG 6 1HH1 ARG 6 -4.161 2.840 -0.591 63 HH12 ARG 6 2HH1 ARG 6 -5.634 3.240 0.229 64 HH21 ARG 6 1HH2 ARG 6 -5.037 1.115 2.941 65 HH22 ARG 6 2HH2 ARG 6 -6.131 2.259 2.239 66 H PHE 7 H PHE 7 0.106 5.162 -2.862 67 HA PHE 7 HA PHE 7 0.444 7.521 -1.130 68 HB2 PHE 7 2HB PHE 7 2.772 6.054 -2.339 69 HB3 PHE 7 3HB PHE 7 2.757 7.162 -0.971 70 HD1 PHE 7 HD2 PHE 7 1.384 6.363 1.103 71 HD2 PHE 7 HD1 PHE 7 2.855 3.788 -1.950 72 HE1 PHE 7 HE2 PHE 7 1.240 4.454 2.648 73 HE2 PHE 7 HE1 PHE 7 2.712 1.875 -0.410 74 HZ PHE 7 HZ PHE 7 1.905 2.206 1.893 75 H GLY 8 H GLY 8 0.090 6.336 -4.265 76 HA2 GLY 8 2HA GLY 8 1.458 8.604 -5.512 77 HA3 GLY 8 3HA GLY 8 0.772 7.219 -6.349 Start of MODEL 16 1 H1 GLY 1 H GLY 1 2.693 -2.130 -2.276 2 HA2 GLY 1 2HA GLY 1 1.583 -0.185 -0.479 3 HA3 GLY 1 3HA GLY 1 3.091 -0.042 -1.369 4 H TRP 2 H TRP 2 2.939 0.542 -3.664 5 HA TRP 2 HA TRP 2 0.876 2.569 -4.026 6 HB2 TRP 2 2HB TRP 2 3.267 1.980 -5.781 7 HB3 TRP 2 3HB TRP 2 2.258 3.423 -5.816 8 HD1 TRP 2 HD1 TRP 2 4.482 1.627 -3.174 9 HE1 TRP 2 HE1 TRP 2 5.730 3.439 -1.839 10 HE3 TRP 2 HE3 TRP 2 2.520 5.781 -5.416 11 HZ2 TRP 2 HZ2 TRP 2 5.865 6.258 -1.749 12 HZ3 TRP 2 HZ3 TRP 2 3.261 7.998 -4.647 13 HH2 TRP 2 HH2 TRP 2 4.899 8.229 -2.851 14 H LYS 3 H LYS 3 0.133 -0.214 -4.229 15 HA LYS 3 HA LYS 3 -0.034 -1.310 -6.728 16 HB2 LYS 3 2HB LYS 3 -2.279 -2.219 -5.983 17 HB3 LYS 3 3HB LYS 3 -0.928 -2.531 -4.902 18 HG2 LYS 3 2HG LYS 3 -1.980 -0.129 -4.002 19 HG3 LYS 3 3HG LYS 3 -3.391 -1.104 -4.418 20 HD2 LYS 3 2HD LYS 3 -2.218 -2.979 -3.100 21 HD3 LYS 3 3HD LYS 3 -1.210 -1.689 -2.441 22 HE2 LYS 3 2HE LYS 3 -2.854 -1.679 -0.871 23 HE3 LYS 3 3HE LYS 3 -3.588 -0.575 -2.032 24 HZ1 LYS 3 3HZ LYS 3 -5.283 -1.960 -2.245 25 HZ2 LYS 3 1HZ LYS 3 -4.602 -2.994 -1.092 26 HZ3 LYS 3 2HZ LYS 3 -4.255 -3.212 -2.733 27 H ARG 4 H ARG 4 -2.130 1.207 -5.366 28 HA ARG 4 HA ARG 4 -3.056 1.785 -8.103 29 HB2 ARG 4 2HB ARG 4 -5.092 2.756 -6.627 30 HB3 ARG 4 3HB ARG 4 -5.067 1.129 -7.292 31 HG2 ARG 4 2HG ARG 4 -4.680 0.151 -5.260 32 HG3 ARG 4 3HG ARG 4 -3.892 1.586 -4.599 33 HD2 ARG 4 2HD ARG 4 -5.995 1.366 -3.507 34 HD3 ARG 4 3HD ARG 4 -6.127 2.716 -4.633 35 HE ARG 4 HE ARG 4 -7.011 0.206 -5.721 36 HH11 ARG 4 1HH1 ARG 4 -7.925 3.013 -3.875 37 HH12 ARG 4 2HH1 ARG 4 -9.612 2.864 -4.240 38 HH21 ARG 4 1HH2 ARG 4 -9.230 -0.001 -6.208 39 HH22 ARG 4 2HH2 ARG 4 -10.353 1.149 -5.566 40 H LYS 5 H LYS 5 -3.890 3.568 -5.204 41 HA LYS 5 HA LYS 5 -2.079 5.738 -6.009 42 HB2 LYS 5 2HB LYS 5 -3.931 7.350 -5.423 43 HB3 LYS 5 3HB LYS 5 -4.177 6.422 -6.897 44 HG2 LYS 5 2HG LYS 5 -6.248 6.337 -5.879 45 HG3 LYS 5 3HG LYS 5 -5.511 4.808 -5.392 46 HD2 LYS 5 2HD LYS 5 -6.653 5.984 -3.531 47 HD3 LYS 5 3HD LYS 5 -4.933 5.718 -3.236 48 HE2 LYS 5 2HE LYS 5 -4.479 7.918 -3.205 49 HE3 LYS 5 3HE LYS 5 -5.552 8.256 -4.562 50 HZ1 LYS 5 3HZ LYS 5 -6.876 9.185 -3.054 51 HZ2 LYS 5 1HZ LYS 5 -6.038 8.505 -1.751 52 HZ3 LYS 5 2HZ LYS 5 -7.248 7.619 -2.533 53 H ARG 6 H ARG 6 -2.735 3.616 -3.705 54 HA ARG 6 HA ARG 6 -3.225 4.568 -1.295 55 HB2 ARG 6 2HB ARG 6 -1.924 2.386 -2.094 56 HB3 ARG 6 3HB ARG 6 -0.543 3.288 -1.485 57 HG2 ARG 6 2HG ARG 6 -1.052 2.758 0.602 58 HG3 ARG 6 3HG ARG 6 -2.687 3.395 0.412 59 HD2 ARG 6 2HD ARG 6 -3.265 1.245 0.786 60 HD3 ARG 6 3HD ARG 6 -2.935 1.087 -0.939 61 HE ARG 6 HE ARG 6 -1.111 -0.201 -0.436 62 HH11 ARG 6 1HH1 ARG 6 -2.152 1.475 2.432 63 HH12 ARG 6 2HH1 ARG 6 -1.076 0.615 3.483 64 HH21 ARG 6 1HH2 ARG 6 0.310 -1.341 0.937 65 HH22 ARG 6 2HH2 ARG 6 0.325 -0.986 2.631 66 H PHE 7 H PHE 7 -0.080 5.144 -2.869 67 HA PHE 7 HA PHE 7 0.231 7.516 -1.150 68 HB2 PHE 7 2HB PHE 7 2.579 5.979 -2.227 69 HB3 PHE 7 3HB PHE 7 2.524 7.104 -0.874 70 HD1 PHE 7 HD1 PHE 7 1.026 6.364 1.136 71 HD2 PHE 7 HD2 PHE 7 2.595 3.718 -1.806 72 HE1 PHE 7 HE1 PHE 7 0.760 4.478 2.695 73 HE2 PHE 7 HE2 PHE 7 2.331 1.828 -0.252 74 HZ PHE 7 HZ PHE 7 1.412 2.207 2.001 75 H GLY 8 H GLY 8 0.001 6.299 -4.285 76 HA2 GLY 8 2HA GLY 8 1.452 8.553 -5.475 77 HA3 GLY 8 3HA GLY 8 0.853 7.143 -6.335 Start of MODEL 17 1 H1 GLY 1 H GLY 1 1.909 -0.526 0.550 2 HA2 GLY 1 2HA GLY 1 3.120 0.106 -1.334 3 HA3 GLY 1 3HA GLY 1 2.169 -1.202 -2.022 4 H TRP 2 H TRP 2 2.933 0.566 -3.793 5 HA TRP 2 HA TRP 2 0.914 2.650 -4.066 6 HB2 TRP 2 2HB TRP 2 3.206 1.993 -5.927 7 HB3 TRP 2 3HB TRP 2 2.237 3.464 -5.917 8 HD1 TRP 2 HD1 TRP 2 4.525 1.605 -3.374 9 HE1 TRP 2 HE1 TRP 2 5.886 3.382 -2.103 10 HE3 TRP 2 HE3 TRP 2 2.589 5.813 -5.538 11 HZ2 TRP 2 HZ2 TRP 2 6.108 6.195 -2.026 12 HZ3 TRP 2 HZ3 TRP 2 3.429 8.008 -4.809 13 HH2 TRP 2 HH2 TRP 2 5.152 8.193 -3.089 14 H LYS 3 H LYS 3 0.086 -0.111 -4.228 15 HA LYS 3 HA LYS 3 -0.225 -1.204 -6.715 16 HB2 LYS 3 2HB LYS 3 -2.455 -2.053 -5.866 17 HB3 LYS 3 3HB LYS 3 -1.065 -2.401 -4.847 18 HG2 LYS 3 2HG LYS 3 -2.011 0.029 -3.905 19 HG3 LYS 3 3HG LYS 3 -3.465 -0.909 -4.253 20 HD2 LYS 3 2HD LYS 3 -1.139 -1.838 -2.569 21 HD3 LYS 3 3HD LYS 3 -2.681 -1.242 -1.948 22 HE2 LYS 3 2HE LYS 3 -3.459 -3.187 -3.717 23 HE3 LYS 3 3HE LYS 3 -1.975 -3.859 -3.041 24 HZ1 LYS 3 3HZ LYS 3 -3.187 -4.478 -1.308 25 HZ2 LYS 3 1HZ LYS 3 -4.540 -3.614 -1.844 26 HZ3 LYS 3 2HZ LYS 3 -3.368 -2.847 -0.896 27 H ARG 4 H ARG 4 -2.186 1.370 -5.262 28 HA ARG 4 HA ARG 4 -3.224 1.970 -7.954 29 HB2 ARG 4 2HB ARG 4 -5.159 3.000 -6.385 30 HB3 ARG 4 3HB ARG 4 -5.211 1.371 -7.046 31 HG2 ARG 4 2HG ARG 4 -4.754 0.387 -5.031 32 HG3 ARG 4 3HG ARG 4 -3.897 1.800 -4.413 33 HD2 ARG 4 2HD ARG 4 -5.751 2.629 -3.495 34 HD3 ARG 4 3HD ARG 4 -6.671 2.395 -4.981 35 HE ARG 4 HE ARG 4 -6.622 0.671 -2.681 36 HH11 ARG 4 1HH1 ARG 4 -7.216 0.862 -6.106 37 HH12 ARG 4 2HH1 ARG 4 -8.264 -0.517 -6.133 38 HH21 ARG 4 1HH2 ARG 4 -8.000 -1.146 -2.704 39 HH22 ARG 4 2HH2 ARG 4 -8.710 -1.658 -4.198 40 H LYS 5 H LYS 5 -3.870 3.781 -5.025 41 HA LYS 5 HA LYS 5 -2.039 5.897 -5.921 42 HB2 LYS 5 2HB LYS 5 -3.816 7.562 -5.255 43 HB3 LYS 5 3HB LYS 5 -4.155 6.639 -6.713 44 HG2 LYS 5 2HG LYS 5 -6.178 6.613 -5.599 45 HG3 LYS 5 3HG LYS 5 -5.463 5.066 -5.142 46 HD2 LYS 5 2HD LYS 5 -6.484 6.277 -3.235 47 HD3 LYS 5 3HD LYS 5 -4.761 5.964 -3.018 48 HE2 LYS 5 2HE LYS 5 -4.243 8.150 -3.017 49 HE3 LYS 5 3HE LYS 5 -5.371 8.516 -4.322 50 HZ1 LYS 5 3HZ LYS 5 -5.697 9.216 -1.730 51 HZ2 LYS 5 1HZ LYS 5 -6.665 7.833 -1.848 52 HZ3 LYS 5 2HZ LYS 5 -6.933 9.145 -2.882 53 H ARG 6 H ARG 6 -2.646 3.799 -3.581 54 HA ARG 6 HA ARG 6 -2.997 4.770 -1.154 55 HB2 ARG 6 2HB ARG 6 -1.815 2.546 -1.990 56 HB3 ARG 6 3HB ARG 6 -0.367 3.407 -1.487 57 HG2 ARG 6 2HG ARG 6 -0.954 3.380 0.733 58 HG3 ARG 6 3HG ARG 6 -2.678 3.233 0.384 59 HD2 ARG 6 2HD ARG 6 -1.666 0.935 -0.702 60 HD3 ARG 6 3HD ARG 6 -0.637 1.163 0.711 61 HE ARG 6 HE ARG 6 -2.399 0.539 2.008 62 HH11 ARG 6 1HH1 ARG 6 -3.627 1.664 -1.049 63 HH12 ARG 6 2HH1 ARG 6 -5.273 1.266 -0.683 64 HH21 ARG 6 1HH2 ARG 6 -4.563 0.010 2.502 65 HH22 ARG 6 2HH2 ARG 6 -5.804 0.326 1.338 66 H PHE 7 H PHE 7 0.086 5.253 -2.875 67 HA PHE 7 HA PHE 7 0.544 7.619 -1.180 68 HB2 PHE 7 2HB PHE 7 2.794 6.013 -2.359 69 HB3 PHE 7 3HB PHE 7 2.835 7.143 -1.010 70 HD1 PHE 7 HD1 PHE 7 1.416 6.452 1.073 71 HD2 PHE 7 HD2 PHE 7 2.761 3.753 -1.931 72 HE1 PHE 7 HE1 PHE 7 1.170 4.579 2.650 73 HE2 PHE 7 HE2 PHE 7 2.516 1.876 -0.360 74 HZ PHE 7 HZ PHE 7 1.719 2.288 1.934 75 H GLY 8 H GLY 8 0.124 6.408 -4.295 76 HA2 GLY 8 2HA GLY 8 1.771 7.925 -5.914 77 HA3 GLY 8 3HA GLY 8 0.139 7.437 -6.349 Start of MODEL 18 1 H1 GLY 1 H GLY 1 2.313 -2.200 -3.232 2 HA2 GLY 1 2HA GLY 1 1.154 -0.739 -0.953 3 HA3 GLY 1 3HA GLY 1 2.739 -0.439 -1.650 4 H TRP 2 H TRP 2 2.675 0.284 -4.004 5 HA TRP 2 HA TRP 2 0.719 2.444 -4.188 6 HB2 TRP 2 2HB TRP 2 3.126 1.955 -5.950 7 HB3 TRP 2 3HB TRP 2 2.190 3.441 -5.810 8 HD1 TRP 2 HD1 TRP 2 4.173 1.209 -3.309 9 HE1 TRP 2 HE1 TRP 2 5.524 2.769 -1.771 10 HE3 TRP 2 HE3 TRP 2 2.701 5.713 -5.228 11 HZ2 TRP 2 HZ2 TRP 2 5.914 5.542 -1.419 12 HZ3 TRP 2 HZ3 TRP 2 3.609 7.772 -4.234 13 HH2 TRP 2 HH2 TRP 2 5.182 7.686 -2.368 14 H LYS 3 H LYS 3 -0.166 -0.236 -4.693 15 HA LYS 3 HA LYS 3 -0.282 -1.095 -7.284 16 HB2 LYS 3 2HB LYS 3 -2.674 -1.838 -6.691 17 HB3 LYS 3 3HB LYS 3 -1.352 -2.455 -5.709 18 HG2 LYS 3 2HG LYS 3 -1.842 -0.861 -3.968 19 HG3 LYS 3 3HG LYS 3 -3.089 -0.110 -4.966 20 HD2 LYS 3 2HD LYS 3 -4.605 -1.645 -4.385 21 HD3 LYS 3 3HD LYS 3 -3.483 -2.974 -4.687 22 HE2 LYS 3 2HE LYS 3 -3.400 -1.261 -2.211 23 HE3 LYS 3 3HE LYS 3 -4.317 -2.763 -2.319 24 HZ1 LYS 3 3HZ LYS 3 -1.784 -3.356 -3.232 25 HZ2 LYS 3 1HZ LYS 3 -2.464 -3.808 -1.750 26 HZ3 LYS 3 2HZ LYS 3 -1.544 -2.393 -1.862 27 H ARG 4 H ARG 4 -2.276 1.430 -5.794 28 HA ARG 4 HA ARG 4 -3.045 2.293 -8.505 29 HB2 ARG 4 2HB ARG 4 -5.066 3.287 -7.025 30 HB3 ARG 4 3HB ARG 4 -5.126 1.718 -7.818 31 HG2 ARG 4 2HG ARG 4 -4.871 0.560 -5.857 32 HG3 ARG 4 3HG ARG 4 -4.038 1.892 -5.053 33 HD2 ARG 4 2HD ARG 4 -6.019 2.176 -4.022 34 HD3 ARG 4 3HD ARG 4 -6.447 3.022 -5.509 35 HE ARG 4 HE ARG 4 -7.861 1.296 -6.055 36 HH11 ARG 4 1HH1 ARG 4 -5.811 0.336 -3.410 37 HH12 ARG 4 2HH1 ARG 4 -6.690 -1.122 -3.087 38 HH21 ARG 4 1HH2 ARG 4 -9.026 -0.620 -5.640 39 HH22 ARG 4 2HH2 ARG 4 -8.518 -1.665 -4.357 40 H LYS 5 H LYS 5 -3.876 3.900 -5.506 41 HA LYS 5 HA LYS 5 -1.894 5.995 -6.076 42 HB2 LYS 5 2HB LYS 5 -3.636 7.684 -5.427 43 HB3 LYS 5 3HB LYS 5 -3.937 6.867 -6.955 44 HG2 LYS 5 2HG LYS 5 -6.018 6.840 -5.984 45 HG3 LYS 5 3HG LYS 5 -5.382 5.262 -5.512 46 HD2 LYS 5 2HD LYS 5 -4.523 6.982 -3.507 47 HD3 LYS 5 3HD LYS 5 -6.167 7.513 -3.863 48 HE2 LYS 5 2HE LYS 5 -6.492 4.824 -3.823 49 HE3 LYS 5 3HE LYS 5 -5.201 5.018 -2.639 50 HZ1 LYS 5 3HZ LYS 5 -7.502 6.810 -2.441 51 HZ2 LYS 5 1HZ LYS 5 -6.546 6.139 -1.217 52 HZ3 LYS 5 2HZ LYS 5 -7.728 5.199 -1.977 53 H ARG 6 H ARG 6 -2.780 3.744 -3.969 54 HA ARG 6 HA ARG 6 -3.272 4.507 -1.503 55 HB2 ARG 6 2HB ARG 6 -2.056 2.337 -2.451 56 HB3 ARG 6 3HB ARG 6 -0.648 3.115 -1.740 57 HG2 ARG 6 2HG ARG 6 -3.159 2.220 -0.356 58 HG3 ARG 6 3HG ARG 6 -1.512 1.633 -0.116 59 HD2 ARG 6 2HD ARG 6 -1.030 4.121 0.516 60 HD3 ARG 6 3HD ARG 6 -2.771 4.187 0.786 61 HE ARG 6 HE ARG 6 -1.494 1.975 2.096 62 HH11 ARG 6 1HH1 ARG 6 -2.313 5.350 2.337 63 HH12 ARG 6 2HH1 ARG 6 -2.276 5.369 4.069 64 HH21 ARG 6 1HH2 ARG 6 -1.443 1.987 4.376 65 HH22 ARG 6 2HH2 ARG 6 -1.781 3.456 5.228 66 H PHE 7 H PHE 7 0.006 4.962 -2.841 67 HA PHE 7 HA PHE 7 0.340 7.217 -0.974 68 HB2 PHE 7 2HB PHE 7 2.654 5.605 -2.014 69 HB3 PHE 7 3HB PHE 7 2.582 6.643 -0.593 70 HD1 PHE 7 HD2 PHE 7 1.429 5.871 1.444 71 HD2 PHE 7 HD1 PHE 7 2.002 3.325 -1.919 72 HE1 PHE 7 HE2 PHE 7 0.956 3.909 2.852 73 HE2 PHE 7 HE1 PHE 7 1.529 1.360 -0.516 74 HZ PHE 7 HZ PHE 7 1.007 1.650 1.873 75 H GLY 8 H GLY 8 0.214 6.225 -4.188 76 HA2 GLY 8 2HA GLY 8 1.873 8.449 -5.142 77 HA3 GLY 8 3HA GLY 8 1.245 7.136 -6.126 Start of MODEL 19 1 H1 GLY 1 H GLY 1 0.474 -0.554 -0.118 2 HA2 GLY 1 2HA GLY 1 3.168 0.299 -0.971 3 HA3 GLY 1 3HA GLY 1 2.368 -1.071 -1.727 4 H TRP 2 H TRP 2 3.054 0.621 -3.516 5 HA TRP 2 HA TRP 2 0.986 2.642 -3.904 6 HB2 TRP 2 2HB TRP 2 3.355 2.012 -5.674 7 HB3 TRP 2 3HB TRP 2 2.341 3.452 -5.731 8 HD1 TRP 2 HD1 TRP 2 4.556 1.735 -3.027 9 HE1 TRP 2 HE1 TRP 2 5.840 3.583 -1.780 10 HE3 TRP 2 HE3 TRP 2 2.678 5.815 -5.468 11 HZ2 TRP 2 HZ2 TRP 2 6.032 6.399 -1.824 12 HZ3 TRP 2 HZ3 TRP 2 3.464 8.051 -4.805 13 HH2 TRP 2 HH2 TRP 2 5.105 8.335 -3.020 14 H LYS 3 H LYS 3 0.218 -0.123 -4.005 15 HA LYS 3 HA LYS 3 0.036 -1.329 -6.447 16 HB2 LYS 3 2HB LYS 3 -2.227 -2.162 -5.673 17 HB3 LYS 3 3HB LYS 3 -0.888 -2.443 -4.568 18 HG2 LYS 3 2HG LYS 3 -1.905 0.018 -3.796 19 HG3 LYS 3 3HG LYS 3 -3.331 -0.952 -4.173 20 HD2 LYS 3 2HD LYS 3 -1.091 -1.759 -2.318 21 HD3 LYS 3 3HD LYS 3 -2.680 -1.175 -1.820 22 HE2 LYS 3 2HE LYS 3 -2.070 -3.702 -3.348 23 HE3 LYS 3 3HE LYS 3 -2.630 -3.582 -1.681 24 HZ1 LYS 3 3HZ LYS 3 -4.140 -3.544 -4.100 25 HZ2 LYS 3 1HZ LYS 3 -4.487 -2.198 -3.136 26 HZ3 LYS 3 2HZ LYS 3 -4.669 -3.758 -2.508 27 H ARG 4 H ARG 4 -2.016 1.291 -5.222 28 HA ARG 4 HA ARG 4 -2.922 1.750 -7.988 29 HB2 ARG 4 2HB ARG 4 -4.943 2.834 -6.573 30 HB3 ARG 4 3HB ARG 4 -4.947 1.173 -7.152 31 HG2 ARG 4 2HG ARG 4 -4.588 0.297 -5.069 32 HG3 ARG 4 3HG ARG 4 -3.771 1.747 -4.482 33 HD2 ARG 4 2HD ARG 4 -5.691 2.706 -3.813 34 HD3 ARG 4 3HD ARG 4 -6.576 2.148 -5.233 35 HE ARG 4 HE ARG 4 -6.101 -0.064 -3.608 36 HH11 ARG 4 1HH1 ARG 4 -7.881 2.927 -3.509 37 HH12 ARG 4 2HH1 ARG 4 -9.112 2.310 -2.458 38 HH21 ARG 4 1HH2 ARG 4 -7.717 -0.887 -2.224 39 HH22 ARG 4 2HH2 ARG 4 -9.018 0.141 -1.727 40 H LYS 5 H LYS 5 -3.740 3.697 -5.195 41 HA LYS 5 HA LYS 5 -1.875 5.784 -6.092 42 HB2 LYS 5 2HB LYS 5 -3.699 7.462 -5.612 43 HB3 LYS 5 3HB LYS 5 -3.947 6.465 -7.039 44 HG2 LYS 5 2HG LYS 5 -6.030 6.473 -6.044 45 HG3 LYS 5 3HG LYS 5 -5.331 4.958 -5.469 46 HD2 LYS 5 2HD LYS 5 -6.470 6.250 -3.687 47 HD3 LYS 5 3HD LYS 5 -4.760 5.968 -3.356 48 HE2 LYS 5 2HE LYS 5 -4.260 8.157 -3.442 49 HE3 LYS 5 3HE LYS 5 -5.322 8.446 -4.819 50 HZ1 LYS 5 3HZ LYS 5 -6.277 9.635 -3.080 51 HZ2 LYS 5 1HZ LYS 5 -6.008 8.409 -1.946 52 HZ3 LYS 5 2HZ LYS 5 -7.197 8.217 -3.133 53 H ARG 6 H ARG 6 -2.595 3.800 -3.688 54 HA ARG 6 HA ARG 6 -3.093 4.883 -1.336 55 HB2 ARG 6 2HB ARG 6 -0.521 3.365 -1.806 56 HB3 ARG 6 3HB ARG 6 -1.406 3.489 -0.291 57 HG2 ARG 6 2HG ARG 6 -3.332 2.473 -1.864 58 HG3 ARG 6 3HG ARG 6 -1.902 1.791 -2.643 59 HD2 ARG 6 2HD ARG 6 -1.627 0.315 -1.001 60 HD3 ARG 6 3HD ARG 6 -1.706 1.581 0.224 61 HE ARG 6 HE ARG 6 -4.306 1.115 -0.606 62 HH11 ARG 6 1HH1 ARG 6 -1.737 -0.663 0.930 63 HH12 ARG 6 2HH1 ARG 6 -2.807 -1.697 1.818 64 HH21 ARG 6 1HH2 ARG 6 -5.725 -0.240 0.557 65 HH22 ARG 6 2HH2 ARG 6 -5.075 -1.456 1.604 66 H PHE 7 H PHE 7 0.076 5.326 -2.905 67 HA PHE 7 HA PHE 7 0.412 7.777 -1.304 68 HB2 PHE 7 2HB PHE 7 2.745 6.155 -2.284 69 HB3 PHE 7 3HB PHE 7 2.693 7.341 -0.983 70 HD1 PHE 7 HD1 PHE 7 1.259 6.727 1.076 71 HD2 PHE 7 HD2 PHE 7 2.630 3.901 -1.796 72 HE1 PHE 7 HE1 PHE 7 0.951 4.917 2.715 73 HE2 PHE 7 HE2 PHE 7 2.324 2.087 -0.163 74 HZ PHE 7 HZ PHE 7 1.482 2.593 2.095 75 H GLY 8 H GLY 8 0.189 6.408 -4.377 76 HA2 GLY 8 2HA GLY 8 1.627 8.641 -5.642 77 HA3 GLY 8 3HA GLY 8 1.157 7.147 -6.439 Start of MODEL 20 1 H1 GLY 1 H GLY 1 4.041 -0.660 -1.660 2 HA2 GLY 1 2HA GLY 1 1.826 -1.283 -1.783 3 HA3 GLY 1 3HA GLY 1 1.504 -0.203 -0.434 4 H TRP 2 H TRP 2 2.817 0.512 -3.653 5 HA TRP 2 HA TRP 2 0.800 2.597 -3.952 6 HB2 TRP 2 2HB TRP 2 3.130 1.964 -5.772 7 HB3 TRP 2 3HB TRP 2 2.158 3.433 -5.765 8 HD1 TRP 2 HD1 TRP 2 4.345 1.558 -3.143 9 HE1 TRP 2 HE1 TRP 2 5.700 3.324 -1.851 10 HE3 TRP 2 HE3 TRP 2 2.579 5.774 -5.433 11 HZ2 TRP 2 HZ2 TRP 2 5.983 6.132 -1.808 12 HZ3 TRP 2 HZ3 TRP 2 3.442 7.960 -4.707 13 HH2 TRP 2 HH2 TRP 2 5.109 8.133 -2.931 14 H LYS 3 H LYS 3 -0.038 -0.146 -4.138 15 HA LYS 3 HA LYS 3 -0.281 -1.253 -6.624 16 HB2 LYS 3 2HB LYS 3 -2.544 -2.076 -5.844 17 HB3 LYS 3 3HB LYS 3 -1.193 -2.424 -4.773 18 HG2 LYS 3 2HG LYS 3 -2.156 0.025 -3.892 19 HG3 LYS 3 3HG LYS 3 -3.602 -0.911 -4.279 20 HD2 LYS 3 2HD LYS 3 -2.247 -2.794 -2.972 21 HD3 LYS 3 3HD LYS 3 -1.528 -1.375 -2.207 22 HE2 LYS 3 2HE LYS 3 -3.304 -1.652 -0.817 23 HE3 LYS 3 3HE LYS 3 -4.082 -0.655 -2.045 24 HZ1 LYS 3 3HZ LYS 3 -4.845 -3.174 -1.207 25 HZ2 LYS 3 1HZ LYS 3 -4.218 -3.389 -2.764 26 HZ3 LYS 3 2HZ LYS 3 -5.479 -2.293 -2.504 27 H ARG 4 H ARG 4 -2.245 1.364 -5.262 28 HA ARG 4 HA ARG 4 -3.205 1.938 -7.988 29 HB2 ARG 4 2HB ARG 4 -5.158 3.030 -6.488 30 HB3 ARG 4 3HB ARG 4 -5.223 1.388 -7.115 31 HG2 ARG 4 2HG ARG 4 -4.830 0.441 -5.069 32 HG3 ARG 4 3HG ARG 4 -3.965 1.853 -4.461 33 HD2 ARG 4 2HD ARG 4 -6.026 1.800 -3.307 34 HD3 ARG 4 3HD ARG 4 -6.175 3.074 -4.517 35 HE ARG 4 HE ARG 4 -7.848 1.877 -5.508 36 HH11 ARG 4 1HH1 ARG 4 -6.041 -0.235 -3.411 37 HH12 ARG 4 2HH1 ARG 4 -7.128 -1.570 -3.603 38 HH21 ARG 4 1HH2 ARG 4 -9.287 0.126 -5.768 39 HH22 ARG 4 2HH2 ARG 4 -8.973 -1.364 -4.945 40 H LYS 5 H LYS 5 -3.911 3.823 -5.126 41 HA LYS 5 HA LYS 5 -2.001 5.881 -5.994 42 HB2 LYS 5 2HB LYS 5 -3.769 7.596 -5.439 43 HB3 LYS 5 3HB LYS 5 -4.066 6.648 -6.890 44 HG2 LYS 5 2HG LYS 5 -6.134 6.687 -5.863 45 HG3 LYS 5 3HG LYS 5 -5.471 5.136 -5.341 46 HD2 LYS 5 2HD LYS 5 -6.546 6.409 -3.506 47 HD3 LYS 5 3HD LYS 5 -4.839 6.069 -3.210 48 HE2 LYS 5 2HE LYS 5 -4.277 8.245 -3.242 49 HE3 LYS 5 3HE LYS 5 -5.351 8.603 -4.594 50 HZ1 LYS 5 3HZ LYS 5 -6.727 9.537 -3.154 51 HZ2 LYS 5 1HZ LYS 5 -5.757 9.080 -1.845 52 HZ3 LYS 5 2HZ LYS 5 -6.964 8.037 -2.408 53 H ARG 6 H ARG 6 -2.747 3.851 -3.635 54 HA ARG 6 HA ARG 6 -3.177 4.882 -1.247 55 HB2 ARG 6 2HB ARG 6 -0.699 3.262 -1.862 56 HB3 ARG 6 3HB ARG 6 -1.440 3.442 -0.278 57 HG2 ARG 6 2HG ARG 6 -3.453 2.543 -2.041 58 HG3 ARG 6 3HG ARG 6 -2.020 1.552 -2.322 59 HD2 ARG 6 2HD ARG 6 -3.228 2.094 0.387 60 HD3 ARG 6 3HD ARG 6 -3.537 0.649 -0.574 61 HE ARG 6 HE ARG 6 -0.773 0.926 -0.281 62 HH11 ARG 6 1HH1 ARG 6 -3.585 0.281 1.666 63 HH12 ARG 6 2HH1 ARG 6 -2.722 -0.666 2.832 64 HH21 ARG 6 1HH2 ARG 6 0.375 -0.319 1.247 65 HH22 ARG 6 2HH2 ARG 6 -0.469 -1.006 2.593 66 H PHE 7 H PHE 7 -0.018 5.273 -2.850 67 HA PHE 7 HA PHE 7 0.414 7.668 -1.189 68 HB2 PHE 7 2HB PHE 7 2.685 6.008 -2.246 69 HB3 PHE 7 3HB PHE 7 2.683 7.153 -0.909 70 HD1 PHE 7 HD1 PHE 7 1.276 6.519 1.156 71 HD2 PHE 7 HD2 PHE 7 2.490 3.742 -1.832 72 HE1 PHE 7 HE1 PHE 7 0.935 4.670 2.742 73 HE2 PHE 7 HE2 PHE 7 2.150 1.887 -0.251 74 HZ PHE 7 HZ PHE 7 1.371 2.350 2.039 75 H GLY 8 H GLY 8 0.097 6.397 -4.292 76 HA2 GLY 8 2HA GLY 8 1.832 7.848 -5.877 77 HA3 GLY 8 3HA GLY 8 0.208 7.384 -6.364