*HEADER DE NOVO PROTEIN 21-AUG-08 SMS20036 *TITLE CYCLIC PSEUDOTETRAPEPTIDE L-PHE-L-TRP-L-LYS-L-THR *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: SOMATOSTATIN-14; *COMPND 3 CHAIN: A; *COMPND 4 FRAGMENT: UNP RESIDUES 109-112; *COMPND 5 SYNONYM: 14FWKT, GROWTH HORMONE RELEASE-INHIBITING FACTOR, *COMPND 6 SOMATOSTATIN-14; *COMPND 7 ENGINEERED: YES; *COMPND 8 OTHER_DETAILS: MODIFIED SOMATOSTATIN-14, RECEPTOR-SELECTIVE *COMPND 9 SOMATOSTATIN ANALOGUES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: HOMO SAPIENS; *SOURCE 4 ORGANISM_COMMON: HUMAN; *SOURCE 5 ORGANISM_TAXID: 9606; *SOURCE 6 OTHER_DETAILS: CHEMICAL SYNTHESIS *KEYWDS CYCLIC TETRAPEPTIDE, TRIAZOLE, CYCLIC PSEUDOTETRAPEPTIDE, SAR, *KEYWDS 2 SOMATOSTATIN, HORMONE/GROWTH FACTOR, DE NOVO PROTEIN *EXPDTA SOLUTION NMR *NUMMDL 30 *AUTHOR J.M.BEIERLE assign,,(resid,4,and name,HB,),,(resid,4,and name,HG1,),,2.7,1.13,0.00 assign,,(resid,1,and name,HB#,),,(resid,1,and name,HA,),,2.7,1.13,0.00 assign,,(resid,1,and name,HB#,),,(resid,2,and name,HN,),,2.7,1.13,0.00 assign,,(resid,2,and name,HB#,),,(resid,2,and name,HA,),,2.7,1.13,0.00 assign,,(resid,1,and name,HB#,),,(resid,1,and name,HA,),,2.7,1.13,0.00 assign,,(resid,3,and name,HA,),,(resid,3,and name,HN,),,2.7,1.13,0.00 assign,,(resid,2,and name,HB#,),,(resid,2,and name,HE3,),,2.7,1.13,0.00 assign,,(resid,1,and name,HB#,),,(resid,2,and name,HN,),,2.7,1.13,0.00 assign,,(resid,3,and name,HB#,),,(resid,3,and name,HA,),,2.7,1.13,0.00 assign,,(resid,2,and name,HN,),,(resid,3,and name,HN,),,2.7,1.13,0.00 assign,,(resid,3,and name,HA,),,(resid,4,and name,HN,),,2.7,1.13,0.00 assign,,(resid,4,and name,HT5,),,(resid,2,and name,HN,),,2.7,1.13,0.00 assign,,(resid,2,and name,HA,),,(resid,3,and name,HN,),,2.7,1.13,0.00 assign,,(resid,3,and name,HB#,),,(resid,3,and name,HA,),,2.7,1.13,0.00 assign,,(resid,4,and name,HG2#,),,(resid,4,and name,HB,),,2.7,1.13,0.00 assign,,(resid,2,and name,HA,),,(resid,2,and name,HD1,),,2.7,1.13,0.00 assign,,(resid,2,and name,HA,),,(resid,2,and name,HE3,),,2.7,1.13,0.00 assign,,(resid,4,and name,HA,),,(resid,4,and name,HN,),,2.7,1.13,0.00 assign,,(resid,1,and name,HB#,),,(resid,4,and name,HT5,),,2.7,1.13,0.00 assign,,(resid,1,and name,HB#,),,(resid,4,and name,HT5,),,2.7,1.13,0.00 assign,,(resid,3,and name,HG#,),,(resid,3,and name,HA,),,2.7,1.13,0.00 assign,,(resid,2,and name,HB#,),,(resid,2,and name,HN,),,2.7,1.13,0.00 assign,,(resid,1,and name,HA,),,(resid,1,and name,HD#,),,2.7,1.13,0.00 assign,,(resid,1,and name,HA,),,(resid,4,and name,HT5,),,2.7,1.13,0.00 assign,,(resid,4,and name,HG2#,),,(resid,4,and name,HA,),,2.7,1.13,0.00 assign,,(resid,2,and name,HA,),,(resid,2,and name,HN,),,2.7,1.13,0.00 assign,,(resid,1,and name,HB#,),,(resid,1,and name,HD#,),,2.7,1.13,0.00 assign,,(resid,4,and name,HT5,),,(resid,3,and name,HN,),,2.7,1.13,0.00 assign,,(resid,1,and name,HB#,),,(resid,1,and name,HD#,),,2.7,1.13,0.00 assign,,(resid,2,and name,HB#,),,(resid,3,and name,HN,),,2.7,1.13,0.00 assign,,(resid,2,and name,HB#,),,(resid,2,and name,HD1,),,2.7,1.13,0.00 assign,,(resid,4,and name,HG2#,),,(resid,4,and name,HG1,),,2.7,1.13,0.00 assign,,(resid,3,and name,HE#,),,(resid,3,and name,HZ#,),,3.5,1.93,0.00 assign,,(resid,3,and name,HB#,),,(resid,4,and name,HN,),,3.5,1.93,0.00 assign,,(resid,3,and name,HB#,),,(resid,3,and name,HN,),,3.5,1.93,0.00 assign,,(resid,3,and name,HD#,),,(resid,3,and name,HA,),,3.5,1.93,0.00 assign,,(resid,3,and name,HB#,),,(resid,4,and name,HN,),,3.5,1.93,0.00 assign,,(resid,4,and name,HA,),,(resid,4,and name,HG1,),,3.5,1.93,0.00 assign,,(resid,4,and name,HB,),,(resid,4,and name,HN,),,3.5,1.93,0.00 assign,,(resid,4,and name,HT5,),,(resid,4,and name,HN,),,3.5,1.93,0.00 assign,,(resid,3,and name,HD#,),,(resid,3,and name,HZ#,),,3.5,1.93,0.00 assign,,(resid,3,and name,HB#,),,(resid,3,and name,HN,),,3.5,1.93,0.00 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 HA UVR 1 HA UVR 1 4.892 1.722 -1.912 2 HB1 UVR 1 HB1 UVR 1 6.428 -0.838 -1.350 3 HB2 UVR 1 HB2 UVR 1 5.463 -0.510 -2.784 4 HD1 UVR 1 HD1 UVR 1 5.377 -2.579 -0.260 5 HD2 UVR 1 HD2 UVR 1 3.051 0.692 -1.675 6 HE1 UVR 1 HE1 UVR 1 3.395 -3.510 0.862 7 HE2 UVR 1 HE2 UVR 1 1.065 -0.232 -0.555 8 HZ UVR 1 HZ UVR 1 1.235 -2.335 0.715 9 H TRP 2 HN TRP 2 7.264 0.118 0.229 10 HA TRP 2 HA TRP 2 6.683 1.915 2.416 11 HB2 TRP 2 HB2 TRP 2 5.252 -0.051 2.732 12 HB3 TRP 2 HB1 TRP 2 6.672 -1.082 2.606 13 HD1 TRP 2 HD1 TRP 2 7.871 -1.651 4.815 14 HE1 TRP 2 HE1 TRP 2 7.714 -0.816 7.245 15 HE3 TRP 2 HE3 TRP 2 4.688 2.278 4.110 16 HZ2 TRP 2 HZ2 TRP 2 6.409 1.241 8.675 17 HZ3 TRP 2 HZ3 TRP 2 4.032 3.634 6.059 18 HH2 TRP 2 HH2 TRP 2 4.876 3.123 8.294 19 H LYS 3 HN LYS 3 8.745 1.831 0.688 20 HA LYS 3 HA LYS 3 11.088 2.430 1.551 21 HB2 LYS 3 HB2 LYS 3 10.837 -0.512 2.080 22 HB3 LYS 3 HB1 LYS 3 12.384 0.219 1.701 23 HG2 LYS 3 HG2 LYS 3 10.846 1.513 3.854 24 HG3 LYS 3 HG1 LYS 3 11.470 -0.099 4.207 25 HD2 LYS 3 HD2 LYS 3 13.709 0.588 3.801 26 HD3 LYS 3 HD1 LYS 3 13.182 2.117 3.096 27 HE2 LYS 3 HE2 LYS 3 14.086 2.186 5.476 28 HE3 LYS 3 HE1 LYS 3 12.542 2.983 5.181 29 HZ1 LYS 3 HZ1 LYS 3 12.759 1.475 7.218 30 HZ2 LYS 3 HZ2 LYS 3 12.644 0.188 6.126 31 HZ3 LYS 3 HZ3 LYS 3 11.380 1.303 6.252 32 HT5 UVR 4 HT5 UVR 4 8.543 0.400 -1.273 33 HN UVR 4 HN UVR 4 10.310 2.958 -0.428 34 HA UVR 4 HA UVR 4 10.950 3.128 -2.754 35 HB UVR 4 HB UVR 4 10.741 0.092 -2.617 36 HG1 UVR 4 HG1 UVR 4 12.867 1.711 -2.216 37 HG21 UVR 4 HG21 UVR 4 12.059 1.237 -4.945 38 HG22 UVR 4 HG22 UVR 4 10.345 1.632 -4.828 39 HG23 UVR 4 HG23 UVR 4 10.863 -0.054 -4.835 Start of MODEL 2 1 HA UVR 1 HA UVR 1 4.846 1.635 -1.947 2 HB1 UVR 1 HB1 UVR 1 4.962 -0.796 -0.937 3 HB2 UVR 1 HB2 UVR 1 6.535 -0.846 -1.723 4 HD1 UVR 1 HD1 UVR 1 6.626 -1.725 -3.831 5 HD2 UVR 1 HD2 UVR 1 3.029 0.142 -2.533 6 HE1 UVR 1 HE1 UVR 1 5.551 -2.323 -5.963 7 HE2 UVR 1 HE2 UVR 1 1.947 -0.453 -4.660 8 HZ UVR 1 HZ UVR 1 3.208 -1.687 -6.379 9 H TRP 2 HN TRP 2 7.343 0.230 0.207 10 HA TRP 2 HA TRP 2 6.719 2.036 2.344 11 HB2 TRP 2 HB2 TRP 2 6.160 -0.871 2.369 12 HB3 TRP 2 HB1 TRP 2 6.837 -0.169 3.830 13 HD1 TRP 2 HD1 TRP 2 3.662 -0.190 1.711 14 HE1 TRP 2 HE1 TRP 2 1.755 0.892 3.059 15 HE3 TRP 2 HE3 TRP 2 6.363 1.545 5.691 16 HZ2 TRP 2 HZ2 TRP 2 1.438 2.294 5.488 17 HZ3 TRP 2 HZ3 TRP 2 5.181 2.746 7.484 18 HH2 TRP 2 HH2 TRP 2 2.769 3.113 7.383 19 H LYS 3 HN LYS 3 8.826 1.742 0.621 20 HA LYS 3 HA LYS 3 11.181 2.268 1.689 21 HB2 LYS 3 HB2 LYS 3 10.564 -0.451 2.420 22 HB3 LYS 3 HB1 LYS 3 11.963 -0.407 1.376 23 HG2 LYS 3 HG2 LYS 3 13.031 -0.178 3.357 24 HG3 LYS 3 HG1 LYS 3 12.684 1.522 3.045 25 HD2 LYS 3 HD2 LYS 3 10.720 -0.160 4.546 26 HD3 LYS 3 HD1 LYS 3 12.133 0.500 5.370 27 HE2 LYS 3 HE2 LYS 3 10.766 2.478 3.735 28 HE3 LYS 3 HE1 LYS 3 9.720 1.785 4.973 29 HZ1 LYS 3 HZ1 LYS 3 10.679 3.428 6.177 30 HZ2 LYS 3 HZ2 LYS 3 12.105 3.442 5.268 31 HZ3 LYS 3 HZ3 LYS 3 11.856 2.240 6.433 32 HT5 UVR 4 HT5 UVR 4 8.527 0.382 -1.311 33 HN UVR 4 HN UVR 4 10.071 2.799 -0.330 34 HA UVR 4 HA UVR 4 10.866 3.225 -2.632 35 HB UVR 4 HB UVR 4 10.791 0.176 -2.664 36 HG1 UVR 4 HG1 UVR 4 13.056 0.549 -3.348 37 HG21 UVR 4 HG21 UVR 4 11.894 0.646 -4.993 38 HG22 UVR 4 HG22 UVR 4 10.998 2.161 -4.869 39 HG23 UVR 4 HG23 UVR 4 10.140 0.621 -4.812 Start of MODEL 3 1 HA UVR 1 HA UVR 1 4.852 1.660 -1.939 2 HB1 UVR 1 HB1 UVR 1 4.967 -0.780 -0.932 3 HB2 UVR 1 HB2 UVR 1 6.522 -0.833 -1.751 4 HD1 UVR 1 HD1 UVR 1 3.561 -2.157 -2.141 5 HD2 UVR 1 HD2 UVR 1 6.009 0.644 -4.207 6 HE1 UVR 1 HE1 UVR 1 2.432 -2.732 -4.250 7 HE2 UVR 1 HE2 UVR 1 4.884 0.075 -6.320 8 HZ UVR 1 HZ UVR 1 3.093 -1.617 -6.343 9 H TRP 2 HN TRP 2 7.330 0.211 0.206 10 HA TRP 2 HA TRP 2 6.713 2.008 2.360 11 HB2 TRP 2 HB2 TRP 2 5.366 -0.259 2.424 12 HB3 TRP 2 HB1 TRP 2 6.897 -0.880 3.020 13 HD1 TRP 2 HD1 TRP 2 7.770 0.109 5.402 14 HE1 TRP 2 HE1 TRP 2 6.459 1.082 7.392 15 HE3 TRP 2 HE3 TRP 2 3.329 1.068 3.058 16 HZ2 TRP 2 HZ2 TRP 2 3.884 2.120 7.900 17 HZ3 TRP 2 HZ3 TRP 2 1.492 2.051 4.367 18 HH2 TRP 2 HH2 TRP 2 1.765 2.566 6.739 19 H LYS 3 HN LYS 3 8.816 1.772 0.635 20 HA LYS 3 HA LYS 3 11.169 2.304 1.665 21 HB2 LYS 3 HB2 LYS 3 10.590 -0.482 2.325 22 HB3 LYS 3 HB1 LYS 3 12.086 -0.280 1.445 23 HG2 LYS 3 HG2 LYS 3 12.343 -0.278 3.924 24 HG3 LYS 3 HG1 LYS 3 12.990 1.150 3.113 25 HD2 LYS 3 HD2 LYS 3 10.632 2.154 3.619 26 HD3 LYS 3 HD1 LYS 3 10.560 0.877 4.835 27 HE2 LYS 3 HE2 LYS 3 13.083 2.342 4.843 28 HE3 LYS 3 HE1 LYS 3 11.684 3.363 5.172 29 HZ1 LYS 3 HZ1 LYS 3 11.043 1.877 6.951 30 HZ2 LYS 3 HZ2 LYS 3 12.625 2.422 7.198 31 HZ3 LYS 3 HZ3 LYS 3 12.352 0.856 6.619 32 HT5 UVR 4 HT5 UVR 4 8.525 0.387 -1.299 33 HN UVR 4 HN UVR 4 10.102 2.824 -0.346 34 HA UVR 4 HA UVR 4 10.882 3.201 -2.656 35 HB UVR 4 HB UVR 4 10.776 0.153 -2.651 36 HG1 UVR 4 HG1 UVR 4 13.053 0.496 -3.323 37 HG21 UVR 4 HG21 UVR 4 10.445 1.926 -4.819 38 HG22 UVR 4 HG22 UVR 4 10.603 0.170 -4.855 39 HG23 UVR 4 HG23 UVR 4 12.038 1.188 -4.980 Start of MODEL 4 1 HA UVR 1 HA UVR 1 4.849 1.602 -1.955 2 HB1 UVR 1 HB1 UVR 1 6.423 -0.893 -1.228 3 HB2 UVR 1 HB2 UVR 1 5.653 -0.626 -2.788 4 HD1 UVR 1 HD1 UVR 1 5.253 -2.732 -0.400 5 HD2 UVR 1 HD2 UVR 1 3.105 0.630 -1.887 6 HE1 UVR 1 HE1 UVR 1 3.160 -3.687 0.471 7 HE2 UVR 1 HE2 UVR 1 1.009 -0.320 -1.018 8 HZ UVR 1 HZ UVR 1 1.034 -2.481 0.163 9 H TRP 2 HN TRP 2 7.364 0.254 0.210 10 HA TRP 2 HA TRP 2 6.715 2.050 2.343 11 HB2 TRP 2 HB2 TRP 2 5.293 -0.099 2.498 12 HB3 TRP 2 HB1 TRP 2 6.810 -0.882 2.917 13 HD1 TRP 2 HD1 TRP 2 7.538 -0.767 5.398 14 HE1 TRP 2 HE1 TRP 2 6.654 0.433 7.496 15 HE3 TRP 2 HE3 TRP 2 4.035 2.234 3.198 16 HZ2 TRP 2 HZ2 TRP 2 4.724 2.394 8.133 17 HZ3 TRP 2 HZ3 TRP 2 2.712 3.744 4.621 18 HH2 TRP 2 HH2 TRP 2 3.049 3.820 7.038 19 H LYS 3 HN LYS 3 8.823 1.693 0.600 20 HA LYS 3 HA LYS 3 11.181 2.237 1.699 21 HB2 LYS 3 HB2 LYS 3 10.540 -0.471 2.409 22 HB3 LYS 3 HB1 LYS 3 11.928 -0.451 1.349 23 HG2 LYS 3 HG2 LYS 3 13.061 -0.210 3.278 24 HG3 LYS 3 HG1 LYS 3 12.649 1.490 3.047 25 HD2 LYS 3 HD2 LYS 3 10.723 -0.262 4.488 26 HD3 LYS 3 HD1 LYS 3 12.180 0.266 5.331 27 HE2 LYS 3 HE2 LYS 3 10.541 2.280 3.869 28 HE3 LYS 3 HE1 LYS 3 9.974 1.687 5.428 29 HZ1 LYS 3 HZ1 LYS 3 11.257 3.340 6.203 30 HZ2 LYS 3 HZ2 LYS 3 12.213 3.419 4.810 31 HZ3 LYS 3 HZ3 LYS 3 12.524 2.240 5.983 32 HT5 UVR 4 HT5 UVR 4 8.533 0.365 -1.348 33 HN UVR 4 HN UVR 4 10.066 2.793 -0.319 34 HA UVR 4 HA UVR 4 10.859 3.249 -2.616 35 HB UVR 4 HB UVR 4 10.779 0.200 -2.694 36 HG1 UVR 4 HG1 UVR 4 12.843 1.954 -2.348 37 HG21 UVR 4 HG21 UVR 4 11.806 0.554 -4.999 38 HG22 UVR 4 HG22 UVR 4 11.189 2.202 -4.879 39 HG23 UVR 4 HG23 UVR 4 10.075 0.836 -4.822 Start of MODEL 5 1 HA UVR 1 HA UVR 1 4.852 1.660 -1.939 2 HB1 UVR 1 HB1 UVR 1 4.711 -0.720 -1.176 3 HB2 UVR 1 HB2 UVR 1 6.448 -0.868 -1.405 4 HD1 UVR 1 HD1 UVR 1 7.201 -1.762 -3.376 5 HD2 UVR 1 HD2 UVR 1 3.420 0.189 -3.307 6 HE1 UVR 1 HE1 UVR 1 6.840 -2.388 -5.729 7 HE2 UVR 1 HE2 UVR 1 3.052 -0.433 -5.659 8 HZ UVR 1 HZ UVR 1 4.763 -1.724 -6.873 9 H TRP 2 HN TRP 2 7.349 0.235 0.198 10 HA TRP 2 HA TRP 2 6.707 1.999 2.367 11 HB2 TRP 2 HB2 TRP 2 5.241 0.010 2.638 12 HB3 TRP 2 HB1 TRP 2 6.689 -0.988 2.669 13 HD1 TRP 2 HD1 TRP 2 5.007 1.807 4.742 14 HE1 TRP 2 HE1 TRP 2 5.725 1.523 7.199 15 HE3 TRP 2 HE3 TRP 2 8.318 -2.046 4.180 16 HZ2 TRP 2 HZ2 TRP 2 7.464 -0.120 8.699 17 HZ3 TRP 2 HZ3 TRP 2 9.466 -2.917 6.174 18 HH2 TRP 2 HH2 TRP 2 9.047 -1.973 8.386 19 H LYS 3 HN LYS 3 8.811 1.757 0.629 20 HA LYS 3 HA LYS 3 11.162 2.310 1.659 21 HB2 LYS 3 HB2 LYS 3 10.593 -0.476 2.332 22 HB3 LYS 3 HB1 LYS 3 12.091 -0.268 1.458 23 HG2 LYS 3 HG2 LYS 3 12.099 -0.218 4.055 24 HG3 LYS 3 HG1 LYS 3 13.094 0.917 3.145 25 HD2 LYS 3 HD2 LYS 3 11.969 2.688 3.925 26 HD3 LYS 3 HD1 LYS 3 10.403 1.922 3.659 27 HE2 LYS 3 HE2 LYS 3 10.822 0.572 5.732 28 HE3 LYS 3 HE1 LYS 3 12.240 1.578 6.021 29 HZ1 LYS 3 HZ1 LYS 3 9.393 2.379 6.027 30 HZ2 LYS 3 HZ2 LYS 3 10.635 3.518 5.881 31 HZ3 LYS 3 HZ3 LYS 3 10.537 2.549 7.263 32 HT5 UVR 4 HT5 UVR 4 8.524 0.372 -1.328 33 HN UVR 4 HN UVR 4 10.111 2.828 -0.347 34 HA UVR 4 HA UVR 4 10.885 3.199 -2.657 35 HB UVR 4 HB UVR 4 10.756 0.151 -2.654 36 HG1 UVR 4 HG1 UVR 4 12.839 1.849 -2.278 37 HG21 UVR 4 HG21 UVR 4 12.026 1.248 -4.975 38 HG22 UVR 4 HG22 UVR 4 10.386 1.876 -4.816 39 HG23 UVR 4 HG23 UVR 4 10.663 0.135 -4.863 Start of MODEL 6 1 HA UVR 1 HA UVR 1 4.856 1.655 -1.937 2 HB1 UVR 1 HB1 UVR 1 6.415 -0.870 -1.285 3 HB2 UVR 1 HB2 UVR 1 5.535 -0.580 -2.782 4 HD1 UVR 1 HD1 UVR 1 5.374 -2.180 0.274 5 HD2 UVR 1 HD2 UVR 1 2.992 0.185 -2.343 6 HE1 UVR 1 HE1 UVR 1 3.337 -3.112 1.291 7 HE2 UVR 1 HE2 UVR 1 0.951 -0.742 -1.329 8 HZ UVR 1 HZ UVR 1 1.122 -2.393 0.491 9 H TRP 2 HN TRP 2 7.308 0.187 0.213 10 HA TRP 2 HA TRP 2 6.718 2.001 2.363 11 HB2 TRP 2 HB2 TRP 2 5.913 -0.783 2.285 12 HB3 TRP 2 HB1 TRP 2 6.948 -0.433 3.659 13 HD1 TRP 2 HD1 TRP 2 5.893 0.858 5.668 14 HE1 TRP 2 HE1 TRP 2 3.535 1.756 6.180 15 HE3 TRP 2 HE3 TRP 2 3.781 0.278 1.048 16 HZ2 TRP 2 HZ2 TRP 2 1.102 2.164 4.808 17 HZ3 TRP 2 HZ3 TRP 2 1.434 0.946 0.732 18 HH2 TRP 2 HH2 TRP 2 0.124 1.869 2.574 19 H LYS 3 HN LYS 3 8.809 1.811 0.651 20 HA LYS 3 HA LYS 3 11.166 2.315 1.657 21 HB2 LYS 3 HB2 LYS 3 10.658 -0.589 2.071 22 HB3 LYS 3 HB1 LYS 3 12.264 -0.079 1.594 23 HG2 LYS 3 HG2 LYS 3 11.312 1.542 3.763 24 HG3 LYS 3 HG1 LYS 3 11.207 -0.168 4.180 25 HD2 LYS 3 HD2 LYS 3 13.432 -0.375 4.335 26 HD3 LYS 3 HD1 LYS 3 13.705 0.539 2.850 27 HE2 LYS 3 HE2 LYS 3 14.634 1.545 4.981 28 HE3 LYS 3 HE1 LYS 3 13.633 2.602 3.986 29 HZ1 LYS 3 HZ1 LYS 3 12.025 2.691 5.541 30 HZ2 LYS 3 HZ2 LYS 3 13.287 2.300 6.597 31 HZ3 LYS 3 HZ3 LYS 3 12.245 1.090 6.044 32 HT5 UVR 4 HT5 UVR 4 8.526 0.390 -1.289 33 HN UVR 4 HN UVR 4 10.126 2.843 -0.356 34 HA UVR 4 HA UVR 4 10.891 3.191 -2.667 35 HB UVR 4 HB UVR 4 10.770 0.145 -2.648 36 HG1 UVR 4 HG1 UVR 4 13.055 0.469 -3.301 37 HG21 UVR 4 HG21 UVR 4 12.045 0.900 -4.970 38 HG22 UVR 4 HG22 UVR 4 10.703 2.036 -4.842 39 HG23 UVR 4 HG23 UVR 4 10.392 0.300 -4.833 Start of MODEL 7 1 HA UVR 1 HA UVR 1 4.837 1.586 -1.962 2 HB1 UVR 1 HB1 UVR 1 6.390 -0.901 -1.178 3 HB2 UVR 1 HB2 UVR 1 5.736 -0.638 -2.791 4 HD1 UVR 1 HD1 UVR 1 5.157 -2.280 0.162 5 HD2 UVR 1 HD2 UVR 1 3.137 0.162 -2.678 6 HE1 UVR 1 HE1 UVR 1 3.005 -3.232 0.880 7 HE2 UVR 1 HE2 UVR 1 0.981 -0.785 -1.965 8 HZ UVR 1 HZ UVR 1 0.913 -2.485 -0.184 9 H TRP 2 HN TRP 2 7.389 0.294 0.198 10 HA TRP 2 HA TRP 2 6.727 2.077 2.328 11 HB2 TRP 2 HB2 TRP 2 5.853 -0.678 2.281 12 HB3 TRP 2 HB1 TRP 2 6.915 -0.370 3.646 13 HD1 TRP 2 HD1 TRP 2 6.053 1.380 5.507 14 HE1 TRP 2 HE1 TRP 2 3.686 2.189 6.114 15 HE3 TRP 2 HE3 TRP 2 3.572 -0.136 1.301 16 HZ2 TRP 2 HZ2 TRP 2 1.109 2.184 4.963 17 HZ3 TRP 2 HZ3 TRP 2 1.157 0.304 1.134 18 HH2 TRP 2 HH2 TRP 2 -0.048 1.440 2.928 19 H LYS 3 HN LYS 3 8.837 1.679 0.593 20 HA LYS 3 HA LYS 3 11.203 2.200 1.728 21 HB2 LYS 3 HB2 LYS 3 10.664 -0.197 2.801 22 HB3 LYS 3 HB1 LYS 3 11.390 -0.721 1.300 23 HG2 LYS 3 HG2 LYS 3 13.078 -0.672 3.000 24 HG3 LYS 3 HG1 LYS 3 13.393 0.622 1.842 25 HD2 LYS 3 HD2 LYS 3 13.710 1.428 4.111 26 HD3 LYS 3 HD1 LYS 3 12.322 2.226 3.370 27 HE2 LYS 3 HE2 LYS 3 10.790 0.943 4.614 28 HE3 LYS 3 HE1 LYS 3 12.027 -0.221 5.088 29 HZ1 LYS 3 HZ1 LYS 3 13.104 1.668 6.318 30 HZ2 LYS 3 HZ2 LYS 3 11.630 1.133 6.954 31 HZ3 LYS 3 HZ3 LYS 3 11.692 2.561 6.048 32 HT5 UVR 4 HT5 UVR 4 8.525 0.357 -1.368 33 HN UVR 4 HN UVR 4 10.014 2.752 -0.303 34 HA UVR 4 HA UVR 4 10.846 3.262 -2.590 35 HB UVR 4 HB UVR 4 10.808 0.212 -2.676 36 HG1 UVR 4 HG1 UVR 4 13.046 0.617 -3.392 37 HG21 UVR 4 HG21 UVR 4 10.059 0.739 -4.796 38 HG22 UVR 4 HG22 UVR 4 11.806 0.653 -5.020 39 HG23 UVR 4 HG23 UVR 4 11.012 2.221 -4.875 Start of MODEL 8 1 HA UVR 1 HA UVR 1 4.855 1.655 -1.937 2 HB1 UVR 1 HB1 UVR 1 6.388 -0.870 -1.234 3 HB2 UVR 1 HB2 UVR 1 5.604 -0.584 -2.784 4 HD1 UVR 1 HD1 UVR 1 5.214 -2.619 -0.276 5 HD2 UVR 1 HD2 UVR 1 3.074 0.647 -1.969 6 HE1 UVR 1 HE1 UVR 1 3.113 -3.538 0.617 7 HE2 UVR 1 HE2 UVR 1 0.969 -0.266 -1.079 8 HZ UVR 1 HZ UVR 1 0.987 -2.361 0.216 9 H TRP 2 HN TRP 2 7.308 0.188 0.212 10 HA TRP 2 HA TRP 2 6.717 1.999 2.364 11 HB2 TRP 2 HB2 TRP 2 6.092 -0.877 2.329 12 HB3 TRP 2 HB1 TRP 2 6.895 -0.290 3.776 13 HD1 TRP 2 HD1 TRP 2 3.558 -0.265 2.000 14 HE1 TRP 2 HE1 TRP 2 1.809 0.899 3.487 15 HE3 TRP 2 HE3 TRP 2 6.670 1.627 5.588 16 HZ2 TRP 2 HZ2 TRP 2 1.756 2.418 5.866 17 HZ3 TRP 2 HZ3 TRP 2 5.691 2.924 7.435 18 HH2 TRP 2 HH2 TRP 2 3.284 3.310 7.570 19 H LYS 3 HN LYS 3 8.810 1.811 0.651 20 HA LYS 3 HA LYS 3 11.166 2.316 1.657 21 HB2 LYS 3 HB2 LYS 3 10.655 -0.587 2.074 22 HB3 LYS 3 HB1 LYS 3 12.261 -0.082 1.591 23 HG2 LYS 3 HG2 LYS 3 11.269 1.519 3.780 24 HG3 LYS 3 HG1 LYS 3 11.263 -0.199 4.178 25 HD2 LYS 3 HD2 LYS 3 13.647 1.217 3.002 26 HD3 LYS 3 HD1 LYS 3 13.383 1.047 4.738 27 HE2 LYS 3 HE2 LYS 3 13.860 -1.107 2.698 28 HE3 LYS 3 HE1 LYS 3 14.811 -0.729 4.134 29 HZ1 LYS 3 HZ1 LYS 3 13.564 -2.643 4.638 30 HZ2 LYS 3 HZ2 LYS 3 12.134 -1.992 4.011 31 HZ3 LYS 3 HZ3 LYS 3 12.785 -1.376 5.445 32 HT5 UVR 4 HT5 UVR 4 8.524 0.387 -1.293 33 HN UVR 4 HN UVR 4 10.127 2.844 -0.357 34 HA UVR 4 HA UVR 4 10.890 3.189 -2.669 35 HB UVR 4 HB UVR 4 10.760 0.143 -2.649 36 HG1 UVR 4 HG1 UVR 4 12.857 1.862 -2.331 37 HG21 UVR 4 HG21 UVR 4 10.228 0.468 -4.816 38 HG22 UVR 4 HG22 UVR 4 11.975 0.659 -4.962 39 HG23 UVR 4 HG23 UVR 4 10.939 2.082 -4.861 Start of MODEL 9 1 HA UVR 1 HA UVR 1 4.853 1.663 -1.936 2 HB1 UVR 1 HB1 UVR 1 4.807 -0.734 -1.032 3 HB2 UVR 1 HB2 UVR 1 6.492 -0.853 -1.522 4 HD1 UVR 1 HD1 UVR 1 6.296 0.749 -4.077 5 HD2 UVR 1 HD2 UVR 1 3.852 -2.335 -2.456 6 HE1 UVR 1 HE1 UVR 1 5.594 0.116 -6.349 7 HE2 UVR 1 HE2 UVR 1 3.145 -2.974 -4.724 8 HZ UVR 1 HZ UVR 1 4.016 -1.748 -6.674 9 H TRP 2 HN TRP 2 7.298 0.177 0.213 10 HA TRP 2 HA TRP 2 6.714 1.995 2.364 11 HB2 TRP 2 HB2 TRP 2 6.006 -0.838 2.300 12 HB3 TRP 2 HB1 TRP 2 6.933 -0.371 3.715 13 HD1 TRP 2 HD1 TRP 2 3.473 -0.276 2.303 14 HE1 TRP 2 HE1 TRP 2 1.899 0.966 3.917 15 HE3 TRP 2 HE3 TRP 2 6.961 1.724 5.459 16 HZ2 TRP 2 HZ2 TRP 2 2.109 2.580 6.224 17 HZ3 TRP 2 HZ3 TRP 2 6.192 3.105 7.345 18 HH2 TRP 2 HH2 TRP 2 3.816 3.524 7.717 19 H LYS 3 HN LYS 3 8.811 1.811 0.650 20 HA LYS 3 HA LYS 3 11.168 2.314 1.664 21 HB2 LYS 3 HB2 LYS 3 10.650 -0.585 2.075 22 HB3 LYS 3 HB1 LYS 3 12.257 -0.090 1.588 23 HG2 LYS 3 HG2 LYS 3 11.545 1.607 3.698 24 HG3 LYS 3 HG1 LYS 3 11.043 -0.012 4.187 25 HD2 LYS 3 HD2 LYS 3 13.788 0.672 3.141 26 HD3 LYS 3 HD1 LYS 3 13.372 0.581 4.854 27 HE2 LYS 3 HE2 LYS 3 12.621 -1.774 4.453 28 HE3 LYS 3 HE1 LYS 3 13.285 -1.644 2.825 29 HZ1 LYS 3 HZ1 LYS 3 14.679 -1.794 5.395 30 HZ2 LYS 3 HZ2 LYS 3 15.402 -0.902 4.153 31 HZ3 LYS 3 HZ3 LYS 3 15.050 -2.540 3.922 32 HT5 UVR 4 HT5 UVR 4 8.524 0.400 -1.276 33 HN UVR 4 HN UVR 4 10.107 2.832 -0.357 34 HA UVR 4 HA UVR 4 10.888 3.186 -2.667 35 HB UVR 4 HB UVR 4 10.779 0.139 -2.632 36 HG1 UVR 4 HG1 UVR 4 13.049 0.466 -3.317 37 HG21 UVR 4 HG21 UVR 4 10.044 0.760 -4.779 38 HG22 UVR 4 HG22 UVR 4 11.752 0.359 -4.954 39 HG23 UVR 4 HG23 UVR 4 11.244 2.047 -4.902 Start of MODEL 10 1 HA UVR 1 HA UVR 1 4.840 1.693 -1.938 2 HB1 UVR 1 HB1 UVR 1 4.872 -0.756 -1.036 3 HB2 UVR 1 HB2 UVR 1 6.485 -0.826 -1.731 4 HD1 UVR 1 HD1 UVR 1 3.188 0.529 -2.836 5 HD2 UVR 1 HD2 UVR 1 6.549 -1.923 -3.731 6 HE1 UVR 1 HE1 UVR 1 2.215 0.004 -5.033 7 HE2 UVR 1 HE2 UVR 1 5.582 -2.454 -5.931 8 HZ UVR 1 HZ UVR 1 3.412 -1.489 -6.584 9 H TRP 2 HN TRP 2 7.387 0.289 0.173 10 HA TRP 2 HA TRP 2 6.677 1.977 2.374 11 HB2 TRP 2 HB2 TRP 2 5.230 0.079 2.738 12 HB3 TRP 2 HB1 TRP 2 6.569 -1.025 2.461 13 HD1 TRP 2 HD1 TRP 2 5.576 1.704 5.023 14 HE1 TRP 2 HE1 TRP 2 6.429 0.969 7.342 15 HE3 TRP 2 HE3 TRP 2 7.980 -2.597 3.672 16 HZ2 TRP 2 HZ2 TRP 2 7.922 -1.161 8.447 17 HZ3 TRP 2 HZ3 TRP 2 9.095 -3.928 5.417 18 HH2 TRP 2 HH2 TRP 2 9.066 -3.223 7.755 19 H LYS 3 HN LYS 3 8.815 1.654 0.580 20 HA LYS 3 HA LYS 3 11.155 2.280 1.720 21 HB2 LYS 3 HB2 LYS 3 10.841 0.100 3.012 22 HB3 LYS 3 HB1 LYS 3 11.151 -0.703 1.490 23 HG2 LYS 3 HG2 LYS 3 13.245 -0.739 2.389 24 HG3 LYS 3 HG1 LYS 3 13.308 0.796 1.519 25 HD2 LYS 3 HD2 LYS 3 12.262 1.547 3.929 26 HD3 LYS 3 HD1 LYS 3 13.367 0.254 4.396 27 HE2 LYS 3 HE2 LYS 3 14.471 2.137 2.443 28 HE3 LYS 3 HE1 LYS 3 14.072 2.860 4.001 29 HZ1 LYS 3 HZ1 LYS 3 15.337 0.815 4.923 30 HZ2 LYS 3 HZ2 LYS 3 16.210 2.139 4.337 31 HZ3 LYS 3 HZ3 LYS 3 16.029 0.756 3.380 32 HT5 UVR 4 HT5 UVR 4 8.504 0.349 -1.385 33 HN UVR 4 HN UVR 4 9.975 2.728 -0.336 34 HA UVR 4 HA UVR 4 10.876 3.202 -2.626 35 HB UVR 4 HB UVR 4 10.925 0.148 -2.537 36 HG1 UVR 4 HG1 UVR 4 12.936 1.662 -3.707 37 HG21 UVR 4 HG21 UVR 4 9.856 0.513 -4.591 38 HG22 UVR 4 HG22 UVR 4 11.559 0.270 -4.977 39 HG23 UVR 4 HG23 UVR 4 10.880 1.898 -4.969 Start of MODEL 11 1 HA UVR 1 HA UVR 1 4.885 1.766 -1.890 2 HB1 UVR 1 HB1 UVR 1 4.592 -0.580 -1.177 3 HB2 UVR 1 HB2 UVR 1 6.331 -0.835 -1.275 4 HD1 UVR 1 HD1 UVR 1 7.001 -2.054 -3.083 5 HD2 UVR 1 HD2 UVR 1 3.688 0.584 -3.501 6 HE1 UVR 1 HE1 UVR 1 6.781 -2.711 -5.444 7 HE2 UVR 1 HE2 UVR 1 3.461 -0.069 -5.862 8 HZ UVR 1 HZ UVR 1 5.009 -1.718 -6.836 9 H TRP 2 HN TRP 2 7.157 0.038 0.231 10 HA TRP 2 HA TRP 2 6.779 1.917 2.391 11 HB2 TRP 2 HB2 TRP 2 6.109 -0.960 2.388 12 HB3 TRP 2 HB1 TRP 2 6.938 -0.339 3.806 13 HD1 TRP 2 HD1 TRP 2 5.633 1.672 5.171 14 HE1 TRP 2 HE1 TRP 2 3.109 2.080 5.470 15 HE3 TRP 2 HE3 TRP 2 3.883 -1.200 1.320 16 HZ2 TRP 2 HZ2 TRP 2 0.697 1.290 4.237 17 HZ3 TRP 2 HZ3 TRP 2 1.454 -1.320 0.948 18 HH2 TRP 2 HH2 TRP 2 -0.106 -0.101 2.378 19 H LYS 3 HN LYS 3 8.757 2.117 0.911 20 HA LYS 3 HA LYS 3 11.119 2.499 1.522 21 HB2 LYS 3 HB2 LYS 3 10.968 -0.472 2.016 22 HB3 LYS 3 HB1 LYS 3 12.460 0.426 1.829 23 HG2 LYS 3 HG2 LYS 3 10.805 1.651 3.833 24 HG3 LYS 3 HG1 LYS 3 11.062 -0.056 4.198 25 HD2 LYS 3 HD2 LYS 3 12.968 0.685 5.143 26 HD3 LYS 3 HD1 LYS 3 13.565 0.690 3.483 27 HE2 LYS 3 HE2 LYS 3 12.121 3.108 4.380 28 HE3 LYS 3 HE1 LYS 3 13.702 2.821 5.105 29 HZ1 LYS 3 HZ1 LYS 3 14.151 4.082 3.223 30 HZ2 LYS 3 HZ2 LYS 3 13.034 3.253 2.261 31 HZ3 LYS 3 HZ3 LYS 3 14.481 2.503 2.711 32 HT5 UVR 4 HT5 UVR 4 8.518 0.450 -1.152 33 HN UVR 4 HN UVR 4 10.397 3.003 -0.477 34 HA UVR 4 HA UVR 4 10.955 3.047 -2.810 35 HB UVR 4 HB UVR 4 10.745 0.024 -2.551 36 HG1 UVR 4 HG1 UVR 4 12.893 1.684 -2.301 37 HG21 UVR 4 HG21 UVR 4 10.099 0.613 -4.755 38 HG22 UVR 4 HG22 UVR 4 11.751 -0.001 -4.835 39 HG23 UVR 4 HG23 UVR 4 11.451 1.735 -4.912 Start of MODEL 12 1 HA UVR 1 HA UVR 1 4.853 1.647 -1.942 2 HB1 UVR 1 HB1 UVR 1 4.709 -0.725 -1.171 3 HB2 UVR 1 HB2 UVR 1 6.449 -0.875 -1.384 4 HD1 UVR 1 HD1 UVR 1 3.403 0.102 -3.294 5 HD2 UVR 1 HD2 UVR 1 7.252 -1.711 -3.369 6 HE1 UVR 1 HE1 UVR 1 3.056 -0.529 -5.646 7 HE2 UVR 1 HE2 UVR 1 6.912 -2.346 -5.722 8 HZ UVR 1 HZ UVR 1 4.811 -1.753 -6.864 9 H TRP 2 HN TRP 2 7.335 0.215 0.210 10 HA TRP 2 HA TRP 2 6.711 2.016 2.355 11 HB2 TRP 2 HB2 TRP 2 5.771 -0.674 2.270 12 HB3 TRP 2 HB1 TRP 2 6.974 -0.536 3.542 13 HD1 TRP 2 HD1 TRP 2 3.574 0.951 2.502 14 HE1 TRP 2 HE1 TRP 2 2.422 1.887 4.605 15 HE3 TRP 2 HE3 TRP 2 7.358 0.266 5.871 16 HZ2 TRP 2 HZ2 TRP 2 3.038 2.281 7.332 17 HZ3 TRP 2 HZ3 TRP 2 6.995 0.949 8.207 18 HH2 TRP 2 HH2 TRP 2 4.879 1.936 8.920 19 H LYS 3 HN LYS 3 8.815 1.746 0.623 20 HA LYS 3 HA LYS 3 11.167 2.286 1.676 21 HB2 LYS 3 HB2 LYS 3 10.582 -0.523 2.260 22 HB3 LYS 3 HB1 LYS 3 12.112 -0.267 1.452 23 HG2 LYS 3 HG2 LYS 3 13.053 0.310 3.367 24 HG3 LYS 3 HG1 LYS 3 11.910 1.645 3.528 25 HD2 LYS 3 HD2 LYS 3 10.567 0.500 4.960 26 HD3 LYS 3 HD1 LYS 3 10.931 -1.061 4.224 27 HE2 LYS 3 HE2 LYS 3 13.225 -0.882 5.243 28 HE3 LYS 3 HE1 LYS 3 12.637 0.518 6.137 29 HZ1 LYS 3 HZ1 LYS 3 10.750 -1.258 6.717 30 HZ2 LYS 3 HZ2 LYS 3 12.140 -1.045 7.655 31 HZ3 LYS 3 HZ3 LYS 3 12.068 -2.302 6.525 32 HT5 UVR 4 HT5 UVR 4 8.528 0.378 -1.314 33 HN UVR 4 HN UVR 4 10.094 2.819 -0.344 34 HA UVR 4 HA UVR 4 10.877 3.214 -2.648 35 HB UVR 4 HB UVR 4 10.782 0.168 -2.665 36 HG1 UVR 4 HG1 UVR 4 13.063 1.617 -3.333 37 HG21 UVR 4 HG21 UVR 4 10.047 1.323 -4.795 38 HG22 UVR 4 HG22 UVR 4 11.356 0.149 -4.934 39 HG23 UVR 4 HG23 UVR 4 11.716 1.876 -4.939 Start of MODEL 13 1 HA UVR 1 HA UVR 1 4.860 1.669 -1.933 2 HB1 UVR 1 HB1 UVR 1 6.334 -0.866 -1.162 3 HB2 UVR 1 HB2 UVR 1 5.711 -0.575 -2.783 4 HD1 UVR 1 HD1 UVR 1 5.055 -2.431 -0.087 5 HD2 UVR 1 HD2 UVR 1 3.122 0.525 -2.460 6 HE1 UVR 1 HE1 UVR 1 2.866 -3.323 0.594 7 HE2 UVR 1 HE2 UVR 1 0.928 -0.359 -1.782 8 HZ UVR 1 HZ UVR 1 0.798 -2.286 -0.253 9 H TRP 2 HN TRP 2 7.316 0.193 0.207 10 HA TRP 2 HA TRP 2 6.701 1.973 2.381 11 HB2 TRP 2 HB2 TRP 2 5.243 -0.002 2.678 12 HB3 TRP 2 HB1 TRP 2 6.677 -1.019 2.638 13 HD1 TRP 2 HD1 TRP 2 7.869 -1.450 4.889 14 HE1 TRP 2 HE1 TRP 2 7.587 -0.570 7.291 15 HE3 TRP 2 HE3 TRP 2 4.499 2.287 3.994 16 HZ2 TRP 2 HZ2 TRP 2 6.128 1.443 8.631 17 HZ3 TRP 2 HZ3 TRP 2 3.709 3.642 5.889 18 HH2 TRP 2 HH2 TRP 2 4.506 3.228 8.159 19 H LYS 3 HN LYS 3 8.795 1.792 0.646 20 HA LYS 3 HA LYS 3 11.145 2.341 1.640 21 HB2 LYS 3 HB2 LYS 3 10.678 -0.562 2.103 22 HB3 LYS 3 HB1 LYS 3 12.275 -0.040 1.607 23 HG2 LYS 3 HG2 LYS 3 10.893 1.205 3.953 24 HG3 LYS 3 HG1 LYS 3 11.822 -0.287 4.115 25 HD2 LYS 3 HD2 LYS 3 13.821 0.799 3.373 26 HD3 LYS 3 HD1 LYS 3 12.928 2.257 2.936 27 HE2 LYS 3 HE2 LYS 3 14.003 2.703 5.004 28 HE3 LYS 3 HE1 LYS 3 12.292 2.465 5.360 29 HZ1 LYS 3 HZ1 LYS 3 13.969 0.095 5.502 30 HZ2 LYS 3 HZ2 LYS 3 12.704 0.590 6.509 31 HZ3 LYS 3 HZ3 LYS 3 14.244 1.263 6.695 32 HT5 UVR 4 HT5 UVR 4 8.522 0.378 -1.315 33 HN UVR 4 HN UVR 4 10.137 2.853 -0.367 34 HA UVR 4 HA UVR 4 10.903 3.175 -2.680 35 HB UVR 4 HB UVR 4 10.766 0.130 -2.623 36 HG1 UVR 4 HG1 UVR 4 13.035 0.434 -3.330 37 HG21 UVR 4 HG21 UVR 4 11.876 0.522 -4.970 38 HG22 UVR 4 HG22 UVR 4 10.984 2.042 -4.885 39 HG23 UVR 4 HG23 UVR 4 10.122 0.507 -4.779 Start of MODEL 14 1 HA UVR 1 HA UVR 1 4.883 1.760 -1.890 2 HB1 UVR 1 HB1 UVR 1 4.781 -0.637 -0.949 3 HB2 UVR 1 HB2 UVR 1 6.431 -0.816 -1.534 4 HD1 UVR 1 HD1 UVR 1 3.638 -2.152 -2.316 5 HD2 UVR 1 HD2 UVR 1 6.201 0.756 -4.074 6 HE1 UVR 1 HE1 UVR 1 2.785 -2.752 -4.545 7 HE2 UVR 1 HE2 UVR 1 5.352 0.161 -6.304 8 HZ UVR 1 HZ UVR 1 3.642 -1.595 -6.542 9 H TRP 2 HN TRP 2 7.151 0.036 0.230 10 HA TRP 2 HA TRP 2 6.786 1.921 2.386 11 HB2 TRP 2 HB2 TRP 2 6.511 -1.062 2.615 12 HB3 TRP 2 HB1 TRP 2 6.673 0.023 3.987 13 HD1 TRP 2 HD1 TRP 2 4.585 1.794 4.361 14 HE1 TRP 2 HE1 TRP 2 2.078 1.493 3.865 15 HE3 TRP 2 HE3 TRP 2 4.865 -2.149 1.118 16 HZ2 TRP 2 HZ2 TRP 2 0.435 -0.195 2.307 17 HZ3 TRP 2 HZ3 TRP 2 2.780 -3.048 0.171 18 HH2 TRP 2 HH2 TRP 2 0.612 -2.090 0.754 19 H LYS 3 HN LYS 3 8.757 2.126 0.921 20 HA LYS 3 HA LYS 3 11.121 2.499 1.523 21 HB2 LYS 3 HB2 LYS 3 10.966 -0.471 2.018 22 HB3 LYS 3 HB1 LYS 3 12.460 0.423 1.827 23 HG2 LYS 3 HG2 LYS 3 10.994 1.767 3.810 24 HG3 LYS 3 HG1 LYS 3 10.877 0.046 4.180 25 HD2 LYS 3 HD2 LYS 3 13.566 0.642 3.428 26 HD3 LYS 3 HD1 LYS 3 13.047 1.802 4.652 27 HE2 LYS 3 HE2 LYS 3 14.070 -0.177 5.664 28 HE3 LYS 3 HE1 LYS 3 12.373 -0.021 6.117 29 HZ1 LYS 3 HZ1 LYS 3 13.384 -1.790 3.957 30 HZ2 LYS 3 HZ2 LYS 3 11.791 -1.696 4.518 31 HZ3 LYS 3 HZ3 LYS 3 13.007 -2.305 5.525 32 HT5 UVR 4 HT5 UVR 4 8.519 0.459 -1.140 33 HN UVR 4 HN UVR 4 10.397 3.003 -0.475 34 HA UVR 4 HA UVR 4 10.953 3.046 -2.809 35 HB UVR 4 HB UVR 4 10.768 0.024 -2.535 36 HG1 UVR 4 HG1 UVR 4 13.065 0.243 -3.210 37 HG21 UVR 4 HG21 UVR 4 11.973 0.302 -4.879 38 HG22 UVR 4 HG22 UVR 4 11.023 1.788 -4.894 39 HG23 UVR 4 HG23 UVR 4 10.218 0.228 -4.724 Start of MODEL 15 1 HA UVR 1 HA UVR 1 4.855 1.650 -1.939 2 HB1 UVR 1 HB1 UVR 1 6.304 -0.879 -1.117 3 HB2 UVR 1 HB2 UVR 1 5.764 -0.601 -2.769 4 HD1 UVR 1 HD1 UVR 1 3.245 0.013 -3.046 5 HD2 UVR 1 HD2 UVR 1 4.887 -1.928 0.367 6 HE1 UVR 1 HE1 UVR 1 1.014 -0.853 -2.470 7 HE2 UVR 1 HE2 UVR 1 2.661 -2.798 0.949 8 HZ UVR 1 HZ UVR 1 0.720 -2.261 -0.470 9 H TRP 2 HN TRP 2 7.323 0.205 0.210 10 HA TRP 2 HA TRP 2 6.714 2.002 2.367 11 HB2 TRP 2 HB2 TRP 2 5.421 -0.342 2.378 12 HB3 TRP 2 HB1 TRP 2 6.938 -0.847 3.108 13 HD1 TRP 2 HD1 TRP 2 7.449 -0.037 5.575 14 HE1 TRP 2 HE1 TRP 2 6.003 1.082 7.386 15 HE3 TRP 2 HE3 TRP 2 3.467 1.359 2.689 16 HZ2 TRP 2 HZ2 TRP 2 3.505 2.383 7.568 17 HZ3 TRP 2 HZ3 TRP 2 1.590 2.535 3.759 18 HH2 TRP 2 HH2 TRP 2 1.609 3.037 6.148 19 H LYS 3 HN LYS 3 8.809 1.791 0.642 20 HA LYS 3 HA LYS 3 11.165 2.307 1.659 21 HB2 LYS 3 HB2 LYS 3 10.651 -0.595 2.068 22 HB3 LYS 3 HB1 LYS 3 12.257 -0.094 1.585 23 HG2 LYS 3 HG2 LYS 3 11.097 1.386 3.846 24 HG3 LYS 3 HG1 LYS 3 11.461 -0.314 4.149 25 HD2 LYS 3 HD2 LYS 3 13.391 0.955 4.751 26 HD3 LYS 3 HD1 LYS 3 13.760 0.107 3.248 27 HE2 LYS 3 HE2 LYS 3 13.884 2.017 2.043 28 HE3 LYS 3 HE1 LYS 3 12.602 2.804 2.962 29 HZ1 LYS 3 HZ1 LYS 3 14.238 3.048 4.803 30 HZ2 LYS 3 HZ2 LYS 3 14.625 3.932 3.414 31 HZ3 LYS 3 HZ3 LYS 3 15.444 2.492 3.753 32 HT5 UVR 4 HT5 UVR 4 8.524 0.380 -1.309 33 HN UVR 4 HN UVR 4 10.124 2.841 -0.353 34 HA UVR 4 HA UVR 4 10.889 3.196 -2.663 35 HB UVR 4 HB UVR 4 10.756 0.150 -2.657 36 HG1 UVR 4 HG1 UVR 4 12.852 1.857 -2.306 37 HG21 UVR 4 HG21 UVR 4 11.651 0.270 -4.947 38 HG22 UVR 4 HG22 UVR 4 11.450 2.022 -4.903 39 HG23 UVR 4 HG23 UVR 4 10.039 0.969 -4.800 Start of MODEL 16 1 HA UVR 1 HA UVR 1 4.851 1.642 -1.945 2 HB1 UVR 1 HB1 UVR 1 6.368 -0.881 -1.218 3 HB2 UVR 1 HB2 UVR 1 5.670 -0.587 -2.807 4 HD1 UVR 1 HD1 UVR 1 5.144 -2.627 -0.322 5 HD2 UVR 1 HD2 UVR 1 3.099 0.634 -2.135 6 HE1 UVR 1 HE1 UVR 1 2.997 -3.547 0.455 7 HE2 UVR 1 HE2 UVR 1 0.948 -0.278 -1.360 8 HZ UVR 1 HZ UVR 1 0.897 -2.371 -0.062 9 H TRP 2 HN TRP 2 7.367 0.259 0.196 10 HA TRP 2 HA TRP 2 6.710 2.012 2.364 11 HB2 TRP 2 HB2 TRP 2 5.258 -0.039 2.570 12 HB3 TRP 2 HB1 TRP 2 6.743 -0.964 2.748 13 HD1 TRP 2 HD1 TRP 2 7.720 -1.155 5.135 14 HE1 TRP 2 HE1 TRP 2 7.143 -0.124 7.421 15 HE3 TRP 2 HE3 TRP 2 4.260 2.287 3.619 16 HZ2 TRP 2 HZ2 TRP 2 5.442 1.885 8.446 17 HZ3 TRP 2 HZ3 TRP 2 3.202 3.724 5.315 18 HH2 TRP 2 HH2 TRP 2 3.782 3.525 7.678 19 H LYS 3 HN LYS 3 8.814 1.742 0.622 20 HA LYS 3 HA LYS 3 11.166 2.292 1.667 21 HB2 LYS 3 HB2 LYS 3 10.579 -0.488 2.328 22 HB3 LYS 3 HB1 LYS 3 12.073 -0.299 1.445 23 HG2 LYS 3 HG2 LYS 3 12.189 -0.277 3.999 24 HG3 LYS 3 HG1 LYS 3 13.069 0.969 3.118 25 HD2 LYS 3 HD2 LYS 3 10.451 1.952 3.598 26 HD3 LYS 3 HD1 LYS 3 11.046 1.267 5.110 27 HE2 LYS 3 HE2 LYS 3 12.586 3.230 3.417 28 HE3 LYS 3 HE1 LYS 3 11.573 3.688 4.786 29 HZ1 LYS 3 HZ1 LYS 3 13.539 1.622 5.320 30 HZ2 LYS 3 HZ2 LYS 3 13.086 2.954 6.257 31 HZ3 LYS 3 HZ3 LYS 3 14.175 3.153 4.980 32 HT5 UVR 4 HT5 UVR 4 8.523 0.362 -1.349 33 HN UVR 4 HN UVR 4 10.099 2.820 -0.337 34 HA UVR 4 HA UVR 4 10.880 3.213 -2.644 35 HB UVR 4 HB UVR 4 10.756 0.164 -2.662 36 HG1 UVR 4 HG1 UVR 4 12.838 1.864 -2.291 37 HG21 UVR 4 HG21 UVR 4 11.986 1.385 -4.978 38 HG22 UVR 4 HG22 UVR 4 10.288 1.825 -4.804 39 HG23 UVR 4 HG23 UVR 4 10.754 0.126 -4.880 Start of MODEL 17 1 HA UVR 1 HA UVR 1 4.855 1.673 -1.936 2 HB1 UVR 1 HB1 UVR 1 4.896 -0.755 -0.969 3 HB2 UVR 1 HB2 UVR 1 6.502 -0.840 -1.682 4 HD1 UVR 1 HD1 UVR 1 3.607 -2.177 -2.270 5 HD2 UVR 1 HD2 UVR 1 6.120 0.689 -4.165 6 HE1 UVR 1 HE1 UVR 1 2.610 -2.747 -4.446 7 HE2 UVR 1 HE2 UVR 1 5.127 0.124 -6.344 8 HZ UVR 1 HZ UVR 1 3.369 -1.596 -6.487 9 H TRP 2 HN TRP 2 7.314 0.194 0.208 10 HA TRP 2 HA TRP 2 6.713 2.000 2.361 11 HB2 TRP 2 HB2 TRP 2 5.912 -0.785 2.280 12 HB3 TRP 2 HB1 TRP 2 6.946 -0.436 3.656 13 HD1 TRP 2 HD1 TRP 2 3.423 -0.057 2.445 14 HE1 TRP 2 HE1 TRP 2 2.021 1.191 4.207 15 HE3 TRP 2 HE3 TRP 2 7.196 1.535 5.506 16 HZ2 TRP 2 HZ2 TRP 2 2.457 2.657 6.580 17 HZ3 TRP 2 HZ3 TRP 2 6.619 2.855 7.501 18 HH2 TRP 2 HH2 TRP 2 4.298 3.404 8.026 19 H LYS 3 HN LYS 3 8.812 1.792 0.645 20 HA LYS 3 HA LYS 3 11.163 2.323 1.654 21 HB2 LYS 3 HB2 LYS 3 10.609 -0.471 2.323 22 HB3 LYS 3 HB1 LYS 3 12.116 -0.237 1.471 23 HG2 LYS 3 HG2 LYS 3 12.086 -0.195 4.069 24 HG3 LYS 3 HG1 LYS 3 13.077 0.957 3.177 25 HD2 LYS 3 HD2 LYS 3 10.363 1.917 3.658 26 HD3 LYS 3 HD1 LYS 3 11.251 1.576 5.143 27 HE2 LYS 3 HE2 LYS 3 12.707 3.271 4.813 28 HE3 LYS 3 HE1 LYS 3 12.743 3.040 3.066 29 HZ1 LYS 3 HZ1 LYS 3 10.512 4.083 2.989 30 HZ2 LYS 3 HZ2 LYS 3 11.726 5.128 3.535 31 HZ3 LYS 3 HZ3 LYS 3 10.648 4.434 4.639 32 HT5 UVR 4 HT5 UVR 4 8.524 0.391 -1.287 33 HN UVR 4 HN UVR 4 10.112 2.831 -0.354 34 HA UVR 4 HA UVR 4 10.886 3.190 -2.664 35 HB UVR 4 HB UVR 4 10.771 0.144 -2.647 36 HG1 UVR 4 HG1 UVR 4 13.053 0.476 -3.312 37 HG21 UVR 4 HG21 UVR 4 11.276 2.069 -4.894 38 HG22 UVR 4 HG22 UVR 4 10.065 0.790 -4.797 39 HG23 UVR 4 HG23 UVR 4 11.772 0.378 -4.956 Start of MODEL 18 1 HA UVR 1 HA UVR 1 4.850 1.631 -1.945 2 HB1 UVR 1 HB1 UVR 1 6.414 -0.882 -1.256 3 HB2 UVR 1 HB2 UVR 1 5.587 -0.603 -2.785 4 HD1 UVR 1 HD1 UVR 1 3.050 0.527 -2.019 5 HD2 UVR 1 HD2 UVR 1 5.301 -2.565 -0.151 6 HE1 UVR 1 HE1 UVR 1 0.979 -0.403 -1.071 7 HE2 UVR 1 HE2 UVR 1 3.232 -3.500 0.800 8 HZ UVR 1 HZ UVR 1 1.068 -2.419 0.341 9 H TRP 2 HN TRP 2 7.332 0.217 0.212 10 HA TRP 2 HA TRP 2 6.718 2.027 2.351 11 HB2 TRP 2 HB2 TRP 2 6.040 -0.828 2.323 12 HB3 TRP 2 HB1 TRP 2 6.894 -0.286 3.760 13 HD1 TRP 2 HD1 TRP 2 3.518 -0.134 2.065 14 HE1 TRP 2 HE1 TRP 2 1.842 1.060 3.608 15 HE3 TRP 2 HE3 TRP 2 6.772 1.608 5.604 16 HZ2 TRP 2 HZ2 TRP 2 1.891 2.544 6.010 17 HZ3 TRP 2 HZ3 TRP 2 5.875 2.906 7.492 18 HH2 TRP 2 HH2 TRP 2 3.485 3.365 7.688 19 H LYS 3 HN LYS 3 8.819 1.759 0.627 20 HA LYS 3 HA LYS 3 11.174 2.278 1.677 21 HB2 LYS 3 HB2 LYS 3 10.578 -0.532 2.252 22 HB3 LYS 3 HB1 LYS 3 12.112 -0.275 1.450 23 HG2 LYS 3 HG2 LYS 3 13.044 0.287 3.376 24 HG3 LYS 3 HG1 LYS 3 11.912 1.631 3.529 25 HD2 LYS 3 HD2 LYS 3 10.550 0.501 4.954 26 HD3 LYS 3 HD1 LYS 3 10.903 -1.065 4.222 27 HE2 LYS 3 HE2 LYS 3 13.111 -1.055 5.288 28 HE3 LYS 3 HE1 LYS 3 12.742 0.501 6.030 29 HZ1 LYS 3 HZ1 LYS 3 10.926 -0.537 7.232 30 HZ2 LYS 3 HZ2 LYS 3 12.382 -1.330 7.566 31 HZ3 LYS 3 HZ3 LYS 3 11.261 -2.029 6.510 32 HT5 UVR 4 HT5 UVR 4 8.528 0.377 -1.317 33 HN UVR 4 HN UVR 4 10.098 2.821 -0.338 34 HA UVR 4 HA UVR 4 10.872 3.220 -2.643 35 HB UVR 4 HB UVR 4 10.778 0.175 -2.672 36 HG1 UVR 4 HG1 UVR 4 13.068 1.587 -3.358 37 HG21 UVR 4 HG21 UVR 4 10.025 1.068 -4.802 38 HG22 UVR 4 HG22 UVR 4 11.600 0.289 -4.962 39 HG23 UVR 4 HG23 UVR 4 11.488 2.049 -4.912 Start of MODEL 19 1 HA UVR 1 HA UVR 1 4.854 1.655 -1.937 2 HB1 UVR 1 HB1 UVR 1 6.336 -0.875 -1.160 3 HB2 UVR 1 HB2 UVR 1 5.693 -0.595 -2.774 4 HD1 UVR 1 HD1 UVR 1 3.120 0.302 -2.652 5 HD2 UVR 1 HD2 UVR 1 5.059 -2.229 0.166 6 HE1 UVR 1 HE1 UVR 1 0.933 -0.575 -1.941 7 HE2 UVR 1 HE2 UVR 1 2.876 -3.111 0.882 8 HZ UVR 1 HZ UVR 1 0.810 -2.285 -0.172 9 H TRP 2 HN TRP 2 7.308 0.189 0.212 10 HA TRP 2 HA TRP 2 6.718 1.999 2.365 11 HB2 TRP 2 HB2 TRP 2 6.235 -0.932 2.386 12 HB3 TRP 2 HB1 TRP 2 6.833 -0.172 3.853 13 HD1 TRP 2 HD1 TRP 2 3.689 -0.771 1.924 14 HE1 TRP 2 HE1 TRP 2 1.711 0.408 3.074 15 HE3 TRP 2 HE3 TRP 2 6.286 2.108 5.258 16 HZ2 TRP 2 HZ2 TRP 2 1.306 2.307 5.123 17 HZ3 TRP 2 HZ3 TRP 2 5.027 3.579 6.777 18 HH2 TRP 2 HH2 TRP 2 2.588 3.675 6.710 19 H LYS 3 HN LYS 3 8.810 1.814 0.652 20 HA LYS 3 HA LYS 3 11.167 2.315 1.656 21 HB2 LYS 3 HB2 LYS 3 10.656 -0.588 2.073 22 HB3 LYS 3 HB1 LYS 3 12.263 -0.081 1.593 23 HG2 LYS 3 HG2 LYS 3 11.066 1.375 3.859 24 HG3 LYS 3 HG1 LYS 3 11.495 -0.312 4.150 25 HD2 LYS 3 HD2 LYS 3 13.706 0.108 4.072 26 HD3 LYS 3 HD1 LYS 3 13.540 1.249 2.735 27 HE2 LYS 3 HE2 LYS 3 12.814 1.858 5.597 28 HE3 LYS 3 HE1 LYS 3 14.359 2.272 4.854 29 HZ1 LYS 3 HZ1 LYS 3 11.674 3.308 4.148 30 HZ2 LYS 3 HZ2 LYS 3 13.027 3.529 3.159 31 HZ3 LYS 3 HZ3 LYS 3 13.006 4.180 4.720 32 HT5 UVR 4 HT5 UVR 4 8.523 0.387 -1.294 33 HN UVR 4 HN UVR 4 10.130 2.846 -0.356 34 HA UVR 4 HA UVR 4 10.889 3.192 -2.668 35 HB UVR 4 HB UVR 4 10.762 0.148 -2.655 36 HG1 UVR 4 HG1 UVR 4 13.062 1.588 -3.295 37 HG21 UVR 4 HG21 UVR 4 10.600 0.164 -4.857 38 HG22 UVR 4 HG22 UVR 4 12.060 1.147 -4.968 39 HG23 UVR 4 HG23 UVR 4 10.484 1.924 -4.826 Start of MODEL 20 1 HA UVR 1 HA UVR 1 4.858 1.666 -1.935 2 HB1 UVR 1 HB1 UVR 1 4.777 -0.728 -1.078 3 HB2 UVR 1 HB2 UVR 1 6.481 -0.858 -1.488 4 HD1 UVR 1 HD1 UVR 1 6.107 0.958 -4.040 5 HD2 UVR 1 HD2 UVR 1 4.183 -2.540 -2.562 6 HE1 UVR 1 HE1 UVR 1 5.503 0.325 -6.337 7 HE2 UVR 1 HE2 UVR 1 3.576 -3.179 -4.859 8 HZ UVR 1 HZ UVR 1 4.237 -1.747 -6.750 9 H TRP 2 HN TRP 2 7.310 0.187 0.213 10 HA TRP 2 HA TRP 2 6.715 1.997 2.366 11 HB2 TRP 2 HB2 TRP 2 5.505 -0.450 2.337 12 HB3 TRP 2 HB1 TRP 2 6.976 -0.779 3.240 13 HD1 TRP 2 HD1 TRP 2 3.801 1.389 3.415 14 HE1 TRP 2 HE1 TRP 2 3.422 2.076 5.866 15 HE3 TRP 2 HE3 TRP 2 8.104 -0.474 5.456 16 HZ2 TRP 2 HZ2 TRP 2 4.769 1.859 8.338 17 HZ3 TRP 2 HZ3 TRP 2 8.482 -0.192 7.871 18 HH2 TRP 2 HH2 TRP 2 6.848 0.951 9.280 19 H LYS 3 HN LYS 3 8.807 1.806 0.650 20 HA LYS 3 HA LYS 3 11.164 2.319 1.652 21 HB2 LYS 3 HB2 LYS 3 10.660 -0.585 2.076 22 HB3 LYS 3 HB1 LYS 3 12.264 -0.074 1.596 23 HG2 LYS 3 HG2 LYS 3 10.966 1.276 3.905 24 HG3 LYS 3 HG1 LYS 3 11.643 -0.338 4.129 25 HD2 LYS 3 HD2 LYS 3 13.812 0.375 3.612 26 HD3 LYS 3 HD1 LYS 3 13.238 1.863 2.858 27 HE2 LYS 3 HE2 LYS 3 12.633 1.420 5.735 28 HE3 LYS 3 HE1 LYS 3 14.286 1.840 5.289 29 HZ1 LYS 3 HZ1 LYS 3 12.399 3.642 5.767 30 HZ2 LYS 3 HZ2 LYS 3 12.190 3.463 4.098 31 HZ3 LYS 3 HZ3 LYS 3 13.696 3.921 4.716 32 HT5 UVR 4 HT5 UVR 4 8.528 0.393 -1.286 33 HN UVR 4 HN UVR 4 10.136 2.849 -0.358 34 HA UVR 4 HA UVR 4 10.890 3.190 -2.671 35 HB UVR 4 HB UVR 4 10.757 0.145 -2.657 36 HG1 UVR 4 HG1 UVR 4 12.858 1.855 -2.318 37 HG21 UVR 4 HG21 UVR 4 10.232 0.495 -4.825 38 HG22 UVR 4 HG22 UVR 4 11.984 0.653 -4.960 39 HG23 UVR 4 HG23 UVR 4 10.973 2.095 -4.860 Start of MODEL 21 1 HA UVR 1 HA UVR 1 4.854 1.657 -1.936 2 HB1 UVR 1 HB1 UVR 1 6.396 -0.870 -1.255 3 HB2 UVR 1 HB2 UVR 1 5.565 -0.583 -2.779 4 HD1 UVR 1 HD1 UVR 1 3.059 0.644 -1.886 5 HD2 UVR 1 HD2 UVR 1 5.254 -2.619 -0.261 6 HE1 UVR 1 HE1 UVR 1 0.985 -0.269 -0.930 7 HE2 UVR 1 HE2 UVR 1 3.184 -3.539 0.698 8 HZ UVR 1 HZ UVR 1 1.045 -2.364 0.363 9 H TRP 2 HN TRP 2 7.301 0.181 0.213 10 HA TRP 2 HA TRP 2 6.718 1.998 2.363 11 HB2 TRP 2 HB2 TRP 2 6.180 -0.913 2.365 12 HB3 TRP 2 HB1 TRP 2 6.860 -0.216 3.826 13 HD1 TRP 2 HD1 TRP 2 3.624 -0.649 2.006 14 HE1 TRP 2 HE1 TRP 2 1.735 0.560 3.269 15 HE3 TRP 2 HE3 TRP 2 6.448 2.033 5.319 16 HZ2 TRP 2 HZ2 TRP 2 1.476 2.406 5.389 17 HZ3 TRP 2 HZ3 TRP 2 5.301 3.497 6.931 18 HH2 TRP 2 HH2 TRP 2 2.867 3.679 6.963 19 H LYS 3 HN LYS 3 8.811 1.818 0.655 20 HA LYS 3 HA LYS 3 11.168 2.317 1.658 21 HB2 LYS 3 HB2 LYS 3 10.657 -0.587 2.071 22 HB3 LYS 3 HB1 LYS 3 12.264 -0.078 1.596 23 HG2 LYS 3 HG2 LYS 3 10.943 1.240 3.918 24 HG3 LYS 3 HG1 LYS 3 11.667 -0.356 4.120 25 HD2 LYS 3 HD2 LYS 3 13.686 0.561 4.284 26 HD3 LYS 3 HD1 LYS 3 13.499 1.293 2.688 27 HE2 LYS 3 HE2 LYS 3 12.116 2.601 4.962 28 HE3 LYS 3 HE1 LYS 3 13.872 2.736 4.898 29 HZ1 LYS 3 HZ1 LYS 3 11.859 3.910 3.166 30 HZ2 LYS 3 HZ2 LYS 3 13.245 3.332 2.386 31 HZ3 LYS 3 HZ3 LYS 3 13.385 4.494 3.607 32 HT5 UVR 4 HT5 UVR 4 8.523 0.391 -1.285 33 HN UVR 4 HN UVR 4 10.123 2.842 -0.358 34 HA UVR 4 HA UVR 4 10.890 3.187 -2.669 35 HB UVR 4 HB UVR 4 10.770 0.141 -2.643 36 HG1 UVR 4 HG1 UVR 4 13.056 0.474 -3.309 37 HG21 UVR 4 HG21 UVR 4 10.537 1.953 -4.828 38 HG22 UVR 4 HG22 UVR 4 10.533 0.190 -4.841 39 HG23 UVR 4 HG23 UVR 4 12.057 1.068 -4.969 Start of MODEL 22 1 HA UVR 1 HA UVR 1 4.858 1.666 -1.934 2 HB1 UVR 1 HB1 UVR 1 6.445 -0.863 -1.376 3 HB2 UVR 1 HB2 UVR 1 5.426 -0.564 -2.778 4 HD1 UVR 1 HD1 UVR 1 5.428 -2.701 -0.378 5 HD2 UVR 1 HD2 UVR 1 3.069 0.675 -1.452 6 HE1 UVR 1 HE1 UVR 1 3.508 -3.667 0.819 7 HE2 UVR 1 HE2 UVR 1 1.145 -0.285 -0.256 8 HZ UVR 1 HZ UVR 1 1.363 -2.458 0.881 9 H TRP 2 HN TRP 2 7.296 0.173 0.216 10 HA TRP 2 HA TRP 2 6.713 1.991 2.367 11 HB2 TRP 2 HB2 TRP 2 5.634 -0.585 2.289 12 HB3 TRP 2 HB1 TRP 2 6.995 -0.682 3.393 13 HD1 TRP 2 HD1 TRP 2 6.638 0.239 5.796 14 HE1 TRP 2 HE1 TRP 2 4.703 1.428 7.008 15 HE3 TRP 2 HE3 TRP 2 3.616 1.172 1.780 16 HZ2 TRP 2 HZ2 TRP 2 2.223 2.605 6.348 17 HZ3 TRP 2 HZ3 TRP 2 1.480 2.332 2.155 18 HH2 TRP 2 HH2 TRP 2 0.799 3.034 4.392 19 H LYS 3 HN LYS 3 8.806 1.813 0.654 20 HA LYS 3 HA LYS 3 11.162 2.324 1.652 21 HB2 LYS 3 HB2 LYS 3 10.667 -0.581 2.072 22 HB3 LYS 3 HB1 LYS 3 12.271 -0.061 1.601 23 HG2 LYS 3 HG2 LYS 3 11.026 1.364 3.867 24 HG3 LYS 3 HG1 LYS 3 11.519 -0.307 4.149 25 HD2 LYS 3 HD2 LYS 3 13.770 0.334 3.184 26 HD3 LYS 3 HD1 LYS 3 13.229 2.012 3.279 27 HE2 LYS 3 HE2 LYS 3 13.682 0.062 5.518 28 HE3 LYS 3 HE1 LYS 3 14.450 1.628 5.257 29 HZ1 LYS 3 HZ1 LYS 3 11.637 1.124 6.054 30 HZ2 LYS 3 HZ2 LYS 3 12.227 2.646 5.610 31 HZ3 LYS 3 HZ3 LYS 3 12.846 1.865 6.977 32 HT5 UVR 4 HT5 UVR 4 8.526 0.399 -1.276 33 HN UVR 4 HN UVR 4 10.130 2.849 -0.363 34 HA UVR 4 HA UVR 4 10.894 3.185 -2.675 35 HB UVR 4 HB UVR 4 10.772 0.139 -2.643 36 HG1 UVR 4 HG1 UVR 4 13.064 0.468 -3.295 37 HG21 UVR 4 HG21 UVR 4 11.803 0.372 -4.944 38 HG22 UVR 4 HG22 UVR 4 11.290 2.058 -4.889 39 HG23 UVR 4 HG23 UVR 4 10.090 0.768 -4.801 Start of MODEL 23 1 HA UVR 1 HA UVR 1 4.857 1.658 -1.936 2 HB1 UVR 1 HB1 UVR 1 6.413 -0.869 -1.287 3 HB2 UVR 1 HB2 UVR 1 5.535 -0.577 -2.784 4 HD1 UVR 1 HD1 UVR 1 5.357 -1.938 0.463 5 HD2 UVR 1 HD2 UVR 1 3.005 -0.048 -2.539 6 HE1 UVR 1 HE1 UVR 1 3.320 -2.868 1.480 7 HE2 UVR 1 HE2 UVR 1 0.963 -0.975 -1.525 8 HZ UVR 1 HZ UVR 1 1.119 -2.386 0.486 9 H TRP 2 HN TRP 2 7.310 0.189 0.212 10 HA TRP 2 HA TRP 2 6.714 1.997 2.366 11 HB2 TRP 2 HB2 TRP 2 5.662 -0.605 2.276 12 HB3 TRP 2 HB1 TRP 2 6.991 -0.654 3.423 13 HD1 TRP 2 HD1 TRP 2 3.423 0.417 3.096 14 HE1 TRP 2 HE1 TRP 2 2.641 1.545 5.274 15 HE3 TRP 2 HE3 TRP 2 7.953 0.946 5.408 16 HZ2 TRP 2 HZ2 TRP 2 3.792 2.528 7.656 17 HZ3 TRP 2 HZ3 TRP 2 8.025 1.990 7.634 18 HH2 TRP 2 HH2 TRP 2 5.988 2.765 8.734 19 H LYS 3 HN LYS 3 8.807 1.805 0.648 20 HA LYS 3 HA LYS 3 11.163 2.318 1.653 21 HB2 LYS 3 HB2 LYS 3 10.661 -0.587 2.073 22 HB3 LYS 3 HB1 LYS 3 12.266 -0.074 1.593 23 HG2 LYS 3 HG2 LYS 3 10.938 1.233 3.920 24 HG3 LYS 3 HG1 LYS 3 11.692 -0.351 4.116 25 HD2 LYS 3 HD2 LYS 3 13.777 0.490 3.970 26 HD3 LYS 3 HD1 LYS 3 13.334 1.628 2.697 27 HE2 LYS 3 HE2 LYS 3 14.049 2.630 4.913 28 HE3 LYS 3 HE1 LYS 3 12.521 3.204 4.245 29 HZ1 LYS 3 HZ1 LYS 3 11.313 2.130 5.844 30 HZ2 LYS 3 HZ2 LYS 3 12.699 2.513 6.734 31 HZ3 LYS 3 HZ3 LYS 3 12.492 0.949 6.125 32 HT5 UVR 4 HT5 UVR 4 8.526 0.388 -1.293 33 HN UVR 4 HN UVR 4 10.132 2.847 -0.359 34 HA UVR 4 HA UVR 4 10.892 3.190 -2.671 35 HB UVR 4 HB UVR 4 10.758 0.144 -2.654 36 HG1 UVR 4 HG1 UVR 4 12.852 1.846 -2.293 37 HG21 UVR 4 HG21 UVR 4 10.388 0.312 -4.837 38 HG22 UVR 4 HG22 UVR 4 12.054 0.875 -4.962 39 HG23 UVR 4 HG23 UVR 4 10.737 2.041 -4.844 Start of MODEL 24 1 HA UVR 1 HA UVR 1 4.843 1.615 -1.952 2 HB1 UVR 1 HB1 UVR 1 4.609 -0.717 -1.438 3 HB2 UVR 1 HB2 UVR 1 6.334 -0.891 -1.130 4 HD1 UVR 1 HD1 UVR 1 4.444 0.611 -3.970 5 HD2 UVR 1 HD2 UVR 1 7.218 -2.343 -2.670 6 HE1 UVR 1 HE1 UVR 1 4.792 -0.084 -6.305 7 HE2 UVR 1 HE2 UVR 1 7.572 -3.044 -5.002 8 HZ UVR 1 HZ UVR 1 6.358 -1.913 -6.824 9 H TRP 2 HN TRP 2 7.362 0.257 0.201 10 HA TRP 2 HA TRP 2 6.722 2.043 2.343 11 HB2 TRP 2 HB2 TRP 2 6.174 -0.871 2.368 12 HB3 TRP 2 HB1 TRP 2 6.815 -0.149 3.837 13 HD1 TRP 2 HD1 TRP 2 3.769 0.165 1.482 14 HE1 TRP 2 HE1 TRP 2 1.790 1.088 2.845 15 HE3 TRP 2 HE3 TRP 2 6.172 1.044 5.907 16 HZ2 TRP 2 HZ2 TRP 2 1.312 2.060 5.452 17 HZ3 TRP 2 HZ3 TRP 2 4.882 1.970 7.787 18 HH2 TRP 2 HH2 TRP 2 2.503 2.468 7.562 19 H LYS 3 HN LYS 3 8.829 1.740 0.619 20 HA LYS 3 HA LYS 3 11.187 2.258 1.691 21 HB2 LYS 3 HB2 LYS 3 10.555 -0.474 2.388 22 HB3 LYS 3 HB1 LYS 3 11.975 -0.406 1.375 23 HG2 LYS 3 HG2 LYS 3 13.022 -0.183 3.358 24 HG3 LYS 3 HG1 LYS 3 12.621 1.516 3.103 25 HD2 LYS 3 HD2 LYS 3 10.640 1.286 4.482 26 HD3 LYS 3 HD1 LYS 3 10.948 -0.441 4.677 27 HE2 LYS 3 HE2 LYS 3 12.457 1.888 5.810 28 HE3 LYS 3 HE1 LYS 3 11.760 0.504 6.650 29 HZ1 LYS 3 HZ1 LYS 3 13.444 -0.903 5.582 30 HZ2 LYS 3 HZ2 LYS 3 14.140 0.296 6.552 31 HZ3 LYS 3 HZ3 LYS 3 14.137 0.467 4.870 32 HT5 UVR 4 HT5 UVR 4 8.523 0.366 -1.343 33 HN UVR 4 HN UVR 4 10.068 2.797 -0.325 34 HA UVR 4 HA UVR 4 10.867 3.228 -2.627 35 HB UVR 4 HB UVR 4 10.784 0.177 -2.655 36 HG1 UVR 4 HG1 UVR 4 12.821 0.324 -2.278 37 HG21 UVR 4 HG21 UVR 4 10.170 0.517 -4.803 38 HG22 UVR 4 HG22 UVR 4 11.910 0.729 -4.999 39 HG23 UVR 4 HG23 UVR 4 10.859 2.139 -4.862 Start of MODEL 25 1 HA UVR 1 HA UVR 1 4.857 1.671 -1.936 2 HB1 UVR 1 HB1 UVR 1 6.421 -0.864 -1.336 3 HB2 UVR 1 HB2 UVR 1 5.505 -0.553 -2.805 4 HD1 UVR 1 HD1 UVR 1 5.353 -2.634 -0.306 5 HD2 UVR 1 HD2 UVR 1 3.042 0.631 -1.759 6 HE1 UVR 1 HE1 UVR 1 3.346 -3.593 0.745 7 HE2 UVR 1 HE2 UVR 1 1.029 -0.321 -0.708 8 HZ UVR 1 HZ UVR 1 1.181 -2.436 0.545 9 H TRP 2 HN TRP 2 7.332 0.217 0.201 10 HA TRP 2 HA TRP 2 6.708 1.983 2.379 11 HB2 TRP 2 HB2 TRP 2 5.252 -0.030 2.627 12 HB3 TRP 2 HB1 TRP 2 6.716 -1.003 2.687 13 HD1 TRP 2 HD1 TRP 2 4.928 1.751 4.723 14 HE1 TRP 2 HE1 TRP 2 5.632 1.508 7.188 15 HE3 TRP 2 HE3 TRP 2 8.382 -1.982 4.214 16 HZ2 TRP 2 HZ2 TRP 2 7.417 -0.061 8.714 17 HZ3 TRP 2 HZ3 TRP 2 9.543 -2.797 6.224 18 HH2 TRP 2 HH2 TRP 2 9.070 -1.856 8.426 19 H LYS 3 HN LYS 3 8.803 1.793 0.646 20 HA LYS 3 HA LYS 3 11.156 2.326 1.649 21 HB2 LYS 3 HB2 LYS 3 10.675 -0.582 2.074 22 HB3 LYS 3 HB1 LYS 3 12.276 -0.054 1.599 23 HG2 LYS 3 HG2 LYS 3 11.447 1.613 3.719 24 HG3 LYS 3 HG1 LYS 3 11.091 -0.049 4.188 25 HD2 LYS 3 HD2 LYS 3 13.728 0.422 2.942 26 HD3 LYS 3 HD1 LYS 3 13.489 1.115 4.547 27 HE2 LYS 3 HE2 LYS 3 13.233 -1.771 3.729 28 HE3 LYS 3 HE1 LYS 3 14.414 -1.065 4.830 29 HZ1 LYS 3 HZ1 LYS 3 12.902 -1.956 6.279 30 HZ2 LYS 3 HZ2 LYS 3 11.571 -1.647 5.282 31 HZ3 LYS 3 HZ3 LYS 3 12.294 -0.382 6.142 32 HT5 UVR 4 HT5 UVR 4 8.524 0.381 -1.309 33 HN UVR 4 HN UVR 4 10.135 2.851 -0.361 34 HA UVR 4 HA UVR 4 10.899 3.181 -2.675 35 HB UVR 4 HB UVR 4 10.753 0.134 -2.637 36 HG1 UVR 4 HG1 UVR 4 12.852 1.834 -2.303 37 HG21 UVR 4 HG21 UVR 4 11.493 1.953 -4.913 38 HG22 UVR 4 HG22 UVR 4 10.023 0.986 -4.785 39 HG23 UVR 4 HG23 UVR 4 11.592 0.193 -4.927 Start of MODEL 26 1 HA UVR 1 HA UVR 1 4.879 1.753 -1.894 2 HB1 UVR 1 HB1 UVR 1 6.366 -0.836 -1.329 3 HB2 UVR 1 HB2 UVR 1 5.375 -0.503 -2.743 4 HD1 UVR 1 HD1 UVR 1 5.221 -2.681 -0.440 5 HD2 UVR 1 HD2 UVR 1 3.094 0.892 -1.348 6 HE1 UVR 1 HE1 UVR 1 3.245 -3.563 0.730 7 HE2 UVR 1 HE2 UVR 1 1.116 0.016 -0.177 8 HZ UVR 1 HZ UVR 1 1.190 -2.214 0.865 9 H TRP 2 HN TRP 2 7.164 0.049 0.228 10 HA TRP 2 HA TRP 2 6.794 1.936 2.378 11 HB2 TRP 2 HB2 TRP 2 6.252 -0.996 2.470 12 HB3 TRP 2 HB1 TRP 2 6.841 -0.165 3.901 13 HD1 TRP 2 HD1 TRP 2 3.703 -0.880 2.012 14 HE1 TRP 2 HE1 TRP 2 1.721 0.354 3.092 15 HE3 TRP 2 HE3 TRP 2 6.288 2.199 5.168 16 HZ2 TRP 2 HZ2 TRP 2 1.307 2.369 5.027 17 HZ3 TRP 2 HZ3 TRP 2 5.024 3.751 6.600 18 HH2 TRP 2 HH2 TRP 2 2.586 3.833 6.529 19 H LYS 3 HN LYS 3 8.768 2.128 0.923 20 HA LYS 3 HA LYS 3 11.132 2.491 1.527 21 HB2 LYS 3 HB2 LYS 3 10.838 -0.407 2.225 22 HB3 LYS 3 HB1 LYS 3 12.365 0.215 1.646 23 HG2 LYS 3 HG2 LYS 3 12.144 0.076 4.142 24 HG3 LYS 3 HG1 LYS 3 12.616 1.650 3.504 25 HD2 LYS 3 HD2 LYS 3 10.075 2.167 3.577 26 HD3 LYS 3 HD1 LYS 3 9.997 0.790 4.678 27 HE2 LYS 3 HE2 LYS 3 10.605 2.134 6.336 28 HE3 LYS 3 HE1 LYS 3 12.158 2.369 5.536 29 HZ1 LYS 3 HZ1 LYS 3 9.722 4.036 5.294 30 HZ2 LYS 3 HZ2 LYS 3 11.025 4.168 4.224 31 HZ3 LYS 3 HZ3 LYS 3 11.246 4.496 5.869 32 HT5 UVR 4 HT5 UVR 4 8.516 0.444 -1.159 33 HN UVR 4 HN UVR 4 10.392 2.997 -0.468 34 HA UVR 4 HA UVR 4 10.947 3.053 -2.802 35 HB UVR 4 HB UVR 4 10.760 0.030 -2.543 36 HG1 UVR 4 HG1 UVR 4 13.058 0.247 -3.210 37 HG21 UVR 4 HG21 UVR 4 12.043 0.502 -4.901 38 HG22 UVR 4 HG22 UVR 4 10.828 1.780 -4.873 39 HG23 UVR 4 HG23 UVR 4 10.336 0.092 -4.734 Start of MODEL 27 1 HA UVR 1 HA UVR 1 4.884 1.771 -1.887 2 HB1 UVR 1 HB1 UVR 1 4.840 -0.646 -0.897 3 HB2 UVR 1 HB2 UVR 1 6.433 -0.803 -1.627 4 HD1 UVR 1 HD1 UVR 1 6.623 -1.501 -3.815 5 HD2 UVR 1 HD2 UVR 1 2.942 0.165 -2.478 6 HE1 UVR 1 HE1 UVR 1 5.587 -2.065 -5.974 7 HE2 UVR 1 HE2 UVR 1 1.899 -0.398 -4.634 8 HZ UVR 1 HZ UVR 1 3.223 -1.514 -6.386 9 H TRP 2 HN TRP 2 7.152 0.041 0.226 10 HA TRP 2 HA TRP 2 6.791 1.916 2.387 11 HB2 TRP 2 HB2 TRP 2 6.662 -1.064 2.731 12 HB3 TRP 2 HB1 TRP 2 6.520 0.141 4.002 13 HD1 TRP 2 HD1 TRP 2 4.209 1.606 4.028 14 HE1 TRP 2 HE1 TRP 2 1.845 0.998 3.209 15 HE3 TRP 2 HE3 TRP 2 5.385 -2.353 1.016 16 HZ2 TRP 2 HZ2 TRP 2 0.640 -0.908 1.511 17 HZ3 TRP 2 HZ3 TRP 2 3.569 -3.515 -0.169 18 HH2 TRP 2 HH2 TRP 2 1.246 -2.806 0.075 19 H LYS 3 HN LYS 3 8.757 2.147 0.948 20 HA LYS 3 HA LYS 3 11.116 2.519 1.512 21 HB2 LYS 3 HB2 LYS 3 10.839 -0.348 2.308 22 HB3 LYS 3 HB1 LYS 3 12.352 0.221 1.639 23 HG2 LYS 3 HG2 LYS 3 12.925 0.798 3.704 24 HG3 LYS 3 HG1 LYS 3 11.762 2.114 3.549 25 HD2 LYS 3 HD2 LYS 3 11.423 0.823 5.607 26 HD3 LYS 3 HD1 LYS 3 10.028 0.727 4.536 27 HE2 LYS 3 HE2 LYS 3 11.585 -1.415 3.756 28 HE3 LYS 3 HE1 LYS 3 11.796 -1.375 5.506 29 HZ1 LYS 3 HZ1 LYS 3 9.199 -1.099 5.418 30 HZ2 LYS 3 HZ2 LYS 3 9.923 -2.627 5.360 31 HZ3 LYS 3 HZ3 LYS 3 9.384 -1.891 3.935 32 HT5 UVR 4 HT5 UVR 4 8.515 0.454 -1.141 33 HN UVR 4 HN UVR 4 10.404 3.003 -0.482 34 HA UVR 4 HA UVR 4 10.956 3.032 -2.815 35 HB UVR 4 HB UVR 4 10.750 0.012 -2.530 36 HG1 UVR 4 HG1 UVR 4 13.049 0.206 -3.190 37 HG21 UVR 4 HG21 UVR 4 11.036 1.769 -4.892 38 HG22 UVR 4 HG22 UVR 4 10.212 0.219 -4.723 39 HG23 UVR 4 HG23 UVR 4 11.968 0.271 -4.868 Start of MODEL 28 1 HA UVR 1 HA UVR 1 4.860 1.669 -1.934 2 HB1 UVR 1 HB1 UVR 1 6.407 -0.867 -1.301 3 HB2 UVR 1 HB2 UVR 1 5.518 -0.566 -2.790 4 HD1 UVR 1 HD1 UVR 1 5.288 -2.648 -0.318 5 HD2 UVR 1 HD2 UVR 1 3.064 0.687 -1.748 6 HE1 UVR 1 HE1 UVR 1 3.252 -3.567 0.714 7 HE2 UVR 1 HE2 UVR 1 1.025 -0.225 -0.717 8 HZ UVR 1 HZ UVR 1 1.117 -2.355 0.516 9 H TRP 2 HN TRP 2 7.315 0.191 0.210 10 HA TRP 2 HA TRP 2 6.705 1.983 2.376 11 HB2 TRP 2 HB2 TRP 2 5.247 -0.015 2.654 12 HB3 TRP 2 HB1 TRP 2 6.701 -1.003 2.686 13 HD1 TRP 2 HD1 TRP 2 4.995 1.776 4.756 14 HE1 TRP 2 HE1 TRP 2 5.727 1.513 7.210 15 HE3 TRP 2 HE3 TRP 2 8.365 -2.024 4.190 16 HZ2 TRP 2 HZ2 TRP 2 7.500 -0.096 8.707 17 HZ3 TRP 2 HZ3 TRP 2 9.538 -2.868 6.183 18 HH2 TRP 2 HH2 TRP 2 9.113 -1.922 8.393 19 H LYS 3 HN LYS 3 8.799 1.786 0.643 20 HA LYS 3 HA LYS 3 11.151 2.329 1.648 21 HB2 LYS 3 HB2 LYS 3 10.677 -0.579 2.081 22 HB3 LYS 3 HB1 LYS 3 12.277 -0.049 1.606 23 HG2 LYS 3 HG2 LYS 3 10.953 1.295 3.904 24 HG3 LYS 3 HG1 LYS 3 11.639 -0.312 4.139 25 HD2 LYS 3 HD2 LYS 3 13.801 0.408 3.728 26 HD3 LYS 3 HD1 LYS 3 13.265 1.821 2.816 27 HE2 LYS 3 HE2 LYS 3 12.362 2.754 4.953 28 HE3 LYS 3 HE1 LYS 3 13.121 1.407 5.798 29 HZ1 LYS 3 HZ1 LYS 3 14.622 3.300 4.081 30 HZ2 LYS 3 HZ2 LYS 3 15.257 2.152 5.146 31 HZ3 LYS 3 HZ3 LYS 3 14.441 3.504 5.751 32 HT5 UVR 4 HT5 UVR 4 8.526 0.382 -1.303 33 HN UVR 4 HN UVR 4 10.130 2.848 -0.363 34 HA UVR 4 HA UVR 4 10.895 3.186 -2.675 35 HB UVR 4 HB UVR 4 10.754 0.139 -2.653 36 HG1 UVR 4 HG1 UVR 4 12.847 1.824 -2.264 37 HG21 UVR 4 HG21 UVR 4 10.547 0.187 -4.851 38 HG22 UVR 4 HG22 UVR 4 12.072 1.065 -4.963 39 HG23 UVR 4 HG23 UVR 4 10.553 1.951 -4.832 Start of MODEL 29 1 HA UVR 1 HA UVR 1 4.879 1.722 -1.916 2 HB1 UVR 1 HB1 UVR 1 4.817 -0.693 -1.015 3 HB2 UVR 1 HB2 UVR 1 6.473 -0.828 -1.593 4 HD1 UVR 1 HD1 UVR 1 3.707 -2.196 -2.419 5 HD2 UVR 1 HD2 UVR 1 6.231 0.789 -4.101 6 HE1 UVR 1 HE1 UVR 1 2.876 -2.764 -4.665 7 HE2 UVR 1 HE2 UVR 1 5.405 0.228 -6.349 8 HZ UVR 1 HZ UVR 1 3.725 -1.550 -6.633 9 H TRP 2 HN TRP 2 7.275 0.138 0.218 10 HA TRP 2 HA TRP 2 6.684 1.927 2.404 11 HB2 TRP 2 HB2 TRP 2 5.258 -0.067 2.689 12 HB3 TRP 2 HB1 TRP 2 6.702 -1.067 2.626 13 HD1 TRP 2 HD1 TRP 2 5.122 1.659 4.865 14 HE1 TRP 2 HE1 TRP 2 5.924 1.271 7.282 15 HE3 TRP 2 HE3 TRP 2 8.362 -2.203 4.031 16 HZ2 TRP 2 HZ2 TRP 2 7.698 -0.451 8.652 17 HZ3 TRP 2 HZ3 TRP 2 9.572 -3.165 5.945 18 HH2 TRP 2 HH2 TRP 2 9.246 -2.306 8.207 19 H LYS 3 HN LYS 3 8.767 1.813 0.668 20 HA LYS 3 HA LYS 3 11.110 2.401 1.592 21 HB2 LYS 3 HB2 LYS 3 10.735 -0.500 2.159 22 HB3 LYS 3 HB1 LYS 3 12.306 0.062 1.627 23 HG2 LYS 3 HG2 LYS 3 10.844 1.139 4.026 24 HG3 LYS 3 HG1 LYS 3 12.099 -0.099 4.091 25 HD2 LYS 3 HD2 LYS 3 12.437 2.707 3.033 26 HD3 LYS 3 HD1 LYS 3 12.997 2.121 4.600 27 HE2 LYS 3 HE2 LYS 3 14.395 0.446 3.397 28 HE3 LYS 3 HE1 LYS 3 13.919 1.206 1.878 29 HZ1 LYS 3 HZ1 LYS 3 15.790 2.378 2.240 30 HZ2 LYS 3 HZ2 LYS 3 15.775 2.131 3.913 31 HZ3 LYS 3 HZ3 LYS 3 14.788 3.320 3.226 32 HT5 UVR 4 HT5 UVR 4 8.533 0.400 -1.269 33 HN UVR 4 HN UVR 4 10.217 2.905 -0.405 34 HA UVR 4 HA UVR 4 10.928 3.143 -2.724 35 HB UVR 4 HB UVR 4 10.741 0.106 -2.645 36 HG1 UVR 4 HG1 UVR 4 13.121 1.369 -3.290 37 HG21 UVR 4 HG21 UVR 4 10.917 1.998 -4.860 38 HG22 UVR 4 HG22 UVR 4 10.371 0.321 -4.837 39 HG23 UVR 4 HG23 UVR 4 12.095 0.686 -4.924 Start of MODEL 30 1 HA UVR 1 HA UVR 1 4.851 1.644 -1.941 2 HB1 UVR 1 HB1 UVR 1 4.619 -0.697 -1.345 3 HB2 UVR 1 HB2 UVR 1 6.364 -0.879 -1.200 4 HD1 UVR 1 HD1 UVR 1 6.937 -2.453 -2.799 5 HD2 UVR 1 HD2 UVR 1 4.384 0.779 -3.872 6 HE1 UVR 1 HE1 UVR 1 7.068 -3.138 -5.158 7 HE2 UVR 1 HE2 UVR 1 4.510 0.099 -6.234 8 HZ UVR 1 HZ UVR 1 5.853 -1.862 -6.879 9 H TRP 2 HN TRP 2 7.329 0.210 0.209 10 HA TRP 2 HA TRP 2 6.716 2.015 2.354 11 HB2 TRP 2 HB2 TRP 2 5.598 -0.533 2.292 12 HB3 TRP 2 HB1 TRP 2 6.978 -0.676 3.369 13 HD1 TRP 2 HD1 TRP 2 6.878 0.654 5.685 14 HE1 TRP 2 HE1 TRP 2 4.926 1.718 6.983 15 HE3 TRP 2 HE3 TRP 2 3.361 0.694 1.974 16 HZ2 TRP 2 HZ2 TRP 2 2.250 2.474 6.498 17 HZ3 TRP 2 HZ3 TRP 2 1.131 1.605 2.474 18 HH2 TRP 2 HH2 TRP 2 0.588 2.476 4.690 19 H LYS 3 HN LYS 3 8.816 1.770 0.634 20 HA LYS 3 HA LYS 3 11.170 2.301 1.663 21 HB2 LYS 3 HB2 LYS 3 10.583 -0.484 2.324 22 HB3 LYS 3 HB1 LYS 3 12.081 -0.285 1.449 23 HG2 LYS 3 HG2 LYS 3 12.235 -0.276 3.979 24 HG3 LYS 3 HG1 LYS 3 13.039 1.039 3.123 25 HD2 LYS 3 HD2 LYS 3 11.905 2.480 4.381 26 HD3 LYS 3 HD1 LYS 3 10.416 1.925 3.620 27 HE2 LYS 3 HE2 LYS 3 9.832 1.409 5.733 28 HE3 LYS 3 HE1 LYS 3 10.794 -0.038 5.431 29 HZ1 LYS 3 HZ1 LYS 3 11.748 0.665 7.350 30 HZ2 LYS 3 HZ2 LYS 3 11.415 2.298 7.072 31 HZ3 LYS 3 HZ3 LYS 3 12.703 1.550 6.270 32 HT5 UVR 4 HT5 UVR 4 8.522 0.379 -1.314 33 HN UVR 4 HN UVR 4 10.109 2.827 -0.344 34 HA UVR 4 HA UVR 4 10.880 3.206 -2.651 35 HB UVR 4 HB UVR 4 10.767 0.160 -2.665 36 HG1 UVR 4 HG1 UVR 4 13.051 0.501 -3.322 37 HG21 UVR 4 HG21 UVR 4 10.991 2.140 -4.861 38 HG22 UVR 4 HG22 UVR 4 10.183 0.573 -4.825 39 HG23 UVR 4 HG23 UVR 4 11.938 0.657 -4.979