*HEADER DE NOVO PROTEIN 21-AUG-08 SMS20037 *TITLE CYCLIC PSEUDOTETRAPEPTIDE D-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: 14DFWKT, 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 28 *AUTHOR J.M.BEIERLE assign,,(resid,3,and name,HB#,),,(resid,3,and name,HB#,),,2.7,1.1,0.0 assign,,(resid,1,and name,HA,),,(resid,2,and name,HN,),,2.7,1.1,0.0 assign,,(resid,4,and name,HB,),,(resid,4,and name,HA,),,2.7,1.1,0.0 assign,,(resid,4,and name,HB,),,(resid,4,and name,HE3,),,2.7,1.1,0.0 assign,,(resid,1,and name,HA,),,(resid,4,and name,HT5,),,2.7,1.1,0.0 assign,,(resid,3,and name,HA,),,(resid,3,and name,HN,),,2.7,1.1,0.0 assign,,(resid,2,and name,HA,),,(resid,3,and name,HN,),,2.7,1.1,0.0 assign,,(resid,1,and name,HB#,),,(resid,1,and name,HA,),,2.7,1.1,0.0 assign,,(resid,2,and name,HB#,),,(resid,2,and name,HA,),,2.7,1.1,0.0 assign,,(resid,2,and name,HB#,),,(resid,2,and name,HA,),,2.7,1.1,0.0 assign,,(resid,2,and name,HA,),,(resid,2,and name,HD1,),,2.7,1.1,0.0 assign,,(resid,2,and name,HB#,),,(resid,2,and name,HN,),,2.7,1.1,0.0 assign,,(resid,4,and name,HA,),,(resid,4,and name,HN,),,2.7,1.1,0.0 assign,,(resid,4,and name,HG2#,),,(resid,4,and name,HB,),,2.7,1.1,0.0 assign,,(resid,3,and name,HB#,),,(resid,3,and name,HA,),,2.7,1.1,0.0 assign,,(resid,3,and name,HB#,),,(resid,3,and name,HA,),,2.7,1.1,0.0 assign,,(resid,2,and name,HB#,),,(resid,2,and name,HD1,),,2.7,1.1,0.0 assign,,(resid,4,and name,HN,),,(resid,4,and name,HT5,),,2.7,1.1,0.0 assign,,(resid,3,and name,HB#,),,(resid,4,and name,HN,),,2.7,1.1,0.0 assign,,(resid,3,and name,HB#,),,(resid,4,and name,HN,),,2.7,1.1,0.0 assign,,(resid,2,and name,HB#,),,(resid,2,and name,HE3,),,2.7,1.1,0.0 assign,,(resid,4,and name,HT5,),,(resid,2,and name,HN,),,2.7,1.1,0.0 assign,,(resid,2,and name,HB#,),,(resid,2,and name,HN,),,2.7,1.1,0.0 assign,,(resid,1,and name,HA,),,(resid,1,and name,HD#,),,2.7,1.1,0.0 assign,,(resid,2,and name,HD1,),,(resid,2,and name,HE1,),,2.7,1.1,0.0 assign,,(resid,1,and name,HB#,),,(resid,1,and name,HD#,),,2.7,1.1,0.0 assign,,(resid,4,and name,HG2#,),,(resid,4,and name,HA,),,2.7,1.1,0.0 assign,,(resid,2,and name,HA,),,(resid,2,and name,HE3,),,2.7,1.1,0.0 assign,,(resid,2,and name,HA,),,(resid,2,and name,HN,),,2.7,1.1,0.0 assign,,(resid,3,and name,HN,),,(resid,2,and name,HN,),,3.5,1.9,0.0 assign,,(resid,3,and name,HG#,),,(resid,3,and name,HA,),,3.5,1.9,0.0 assign,,(resid,3,and name,HD#,),,(resid,3,and name,HE#,),,3.5,1.9,0.0 assign,,(resid,4,and name,HN,),,(resid,3,and name,HN,),,3.5,1.9,0.0 assign,,(resid,3,and name,HA,),,(resid,4,and name,HN,),,3.5,1.9,0.0 assign,,(resid,4,and name,HB,),,(resid,4,and name,HN,),,3.5,1.9,0.0 assign,,(resid,3,and name,HN,),,(resid,4,and name,HT5,),,3.5,1.9,0.0 assign,,(resid,2,and name,HB#,),,(resid,2,and name,HE3,),,3.5,1.9,0.0 assign,,(resid,3,and name,HG#,),,(resid,3,and name,HB#,),,3.5,1.9,0.0 assign,,(resid,2,and name,HB#,),,(resid,2,and name,HD1,),,3.5,1.9,0.0 assign,,(resid,3,and name,HG#,),,(resid,3,and name,HB#,),,3.5,1.9,0.0 assign,,(resid,3,and name,HG#,),,(resid,3,and name,HD#,),,3.5,1.9,0.0 assign,,(resid,4,and name,HB,),,(resid,4,and name,HT5,),,3.5,1.9,0.0 assign,,(resid,3,and name,HG#,),,(resid,3,and name,HE#,),,3.5,1.9,0.0 assign,,(resid,3,and name,HE#,),,(resid,3,and name,HZ#,),,3.5,1.9,0.0 assign,,(resid,4,and name,HG2#,),,(resid,4,and name,HE3,),,3.5,1.9,0.0 assign,,(resid,3,and name,HD#,),,(resid,3,and name,HA,),,3.5,1.9,0.0 assign,,(resid,4,and name,HE3,),,(resid,4,and name,HT5,),,3.5,1.9,0.0 assign,,(resid,2,and name,HZ2,),,(resid,2,and name,HE1,),,3.5,1.9,0.0 assign,,(resid,1,and name,HB#,),,(resid,4,and name,HT5,),,4.5,2.9,0.0 assign,,(resid,4,and name,HA,),,(resid,4,and name,HT5,),,4.5,2.9,0.0 assign,,(resid,3,and name,HD#,),,(resid,3,and name,HZ#,),,4.5,2.9,0.0 assign,,(resid,2,and name,HB#,),,(resid,3,and name,HN,),,4.5,2.9,0.0 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 HA UVR 1 HA UVR 1 4.898 -0.719 -0.401 2 HB1 UVR 1 HB1 UVR 1 3.263 1.354 -1.176 3 HB2 UVR 1 HB2 UVR 1 3.696 1.838 0.460 4 HD1 UVR 1 HD1 UVR 1 3.033 -1.508 -1.047 5 HD2 UVR 1 HD2 UVR 1 1.905 1.411 1.839 6 HE1 UVR 1 HE1 UVR 1 1.343 -3.055 -0.149 7 HE2 UVR 1 HE2 UVR 1 0.214 -0.132 2.742 8 HZ UVR 1 HZ UVR 1 -0.069 -2.368 1.748 9 H TRP 2 HN TRP 2 7.093 -0.802 0.425 10 HA TRP 2 HA TRP 2 7.692 1.115 2.530 11 HB2 TRP 2 HB2 TRP 2 7.669 -1.782 2.537 12 HB3 TRP 2 HB1 TRP 2 9.266 -1.170 2.965 13 HD1 TRP 2 HD1 TRP 2 5.808 -1.646 4.353 14 HE1 TRP 2 HE1 TRP 2 5.721 -0.779 6.775 15 HE3 TRP 2 HE3 TRP 2 10.315 0.763 4.514 16 HZ2 TRP 2 HZ2 TRP 2 7.347 0.732 8.522 17 HZ3 TRP 2 HZ3 TRP 2 10.974 1.896 6.596 18 HH2 TRP 2 HH2 TRP 2 9.520 1.880 8.558 19 H LYS 3 HN LYS 3 8.337 2.102 0.378 20 HA LYS 3 HA LYS 3 10.656 3.080 -0.083 21 HB2 LYS 3 HB2 LYS 3 11.956 1.036 0.149 22 HB3 LYS 3 HB1 LYS 3 10.922 0.187 -0.990 23 HG2 LYS 3 HG2 LYS 3 12.252 0.770 -2.658 24 HG3 LYS 3 HG1 LYS 3 11.995 2.476 -2.292 25 HD2 LYS 3 HD2 LYS 3 14.369 1.932 -2.250 26 HD3 LYS 3 HD1 LYS 3 13.807 2.393 -0.643 27 HE2 LYS 3 HE2 LYS 3 13.585 -0.032 -0.104 28 HE3 LYS 3 HE1 LYS 3 14.317 -0.398 -1.666 29 HZ1 LYS 3 HZ1 LYS 3 15.848 -0.369 0.320 30 HZ2 LYS 3 HZ2 LYS 3 15.659 1.312 0.344 31 HZ3 LYS 3 HZ3 LYS 3 16.340 0.558 -1.008 32 HT5 UVR 4 HT5 UVR 4 7.652 0.008 -1.498 33 HN UVR 4 HN UVR 4 9.789 0.644 -2.487 34 HA UVR 4 HA UVR 4 8.538 2.603 -4.193 35 HB UVR 4 HB UVR 4 7.753 0.168 -5.192 36 HG1 UVR 4 HG1 UVR 4 10.367 -0.310 -4.250 37 HG21 UVR 4 HG21 UVR 4 9.501 2.130 -6.026 38 HG22 UVR 4 HG22 UVR 4 8.955 0.735 -6.955 39 HG23 UVR 4 HG23 UVR 4 10.465 0.654 -6.049 Start of MODEL 2 1 HA UVR 1 HA UVR 1 4.940 -0.711 -0.450 2 HB1 UVR 1 HB1 UVR 1 3.208 1.187 -1.208 3 HB2 UVR 1 HB2 UVR 1 3.738 1.920 0.303 4 HD1 UVR 1 HD1 UVR 1 2.926 -1.562 -0.775 5 HD2 UVR 1 HD2 UVR 1 2.237 1.595 1.993 6 HE1 UVR 1 HE1 UVR 1 1.367 -3.000 0.471 7 HE2 UVR 1 HE2 UVR 1 0.677 0.163 3.245 8 HZ UVR 1 HZ UVR 1 0.241 -2.138 2.485 9 H TRP 2 HN TRP 2 7.155 -0.781 0.412 10 HA TRP 2 HA TRP 2 7.623 1.047 2.626 11 HB2 TRP 2 HB2 TRP 2 7.942 -1.867 2.339 12 HB3 TRP 2 HB1 TRP 2 9.285 -1.054 3.139 13 HD1 TRP 2 HD1 TRP 2 8.622 0.376 5.408 14 HE1 TRP 2 HE1 TRP 2 6.812 -0.112 7.171 15 HE3 TRP 2 HE3 TRP 2 5.699 -2.828 2.703 16 HZ2 TRP 2 HZ2 TRP 2 4.456 -1.652 7.387 17 HZ3 TRP 2 HZ3 TRP 2 3.684 -3.765 3.761 18 HH2 TRP 2 HH2 TRP 2 3.077 -3.190 6.055 19 H LYS 3 HN LYS 3 8.234 1.780 0.122 20 HA LYS 3 HA LYS 3 10.604 2.999 -0.040 21 HB2 LYS 3 HB2 LYS 3 11.107 0.161 -0.321 22 HB3 LYS 3 HB1 LYS 3 11.438 0.956 -1.853 23 HG2 LYS 3 HG2 LYS 3 13.467 1.276 -0.972 24 HG3 LYS 3 HG1 LYS 3 12.691 2.635 -0.157 25 HD2 LYS 3 HD2 LYS 3 12.493 0.000 1.169 26 HD3 LYS 3 HD1 LYS 3 14.088 0.752 1.138 27 HE2 LYS 3 HE2 LYS 3 13.262 2.708 2.236 28 HE3 LYS 3 HE1 LYS 3 11.594 2.155 2.083 29 HZ1 LYS 3 HZ1 LYS 3 11.973 0.444 3.644 30 HZ2 LYS 3 HZ2 LYS 3 12.638 1.844 4.321 31 HZ3 LYS 3 HZ3 LYS 3 13.649 0.678 3.628 32 HT5 UVR 4 HT5 UVR 4 7.664 0.025 -1.553 33 HN UVR 4 HN UVR 4 9.761 0.652 -2.544 34 HA UVR 4 HA UVR 4 8.553 2.680 -4.197 35 HB UVR 4 HB UVR 4 7.771 0.468 -5.442 36 HG1 UVR 4 HG1 UVR 4 10.011 -0.563 -4.067 37 HG21 UVR 4 HG21 UVR 4 10.732 0.901 -5.474 38 HG22 UVR 4 HG22 UVR 4 9.612 2.060 -6.190 39 HG23 UVR 4 HG23 UVR 4 9.669 0.402 -6.789 Start of MODEL 3 1 HA UVR 1 HA UVR 1 4.919 -0.708 -0.416 2 HB1 UVR 1 HB1 UVR 1 3.754 2.088 -0.190 3 HB2 UVR 1 HB2 UVR 1 3.206 0.671 0.700 4 HD1 UVR 1 HD1 UVR 1 3.046 -1.411 -1.264 5 HD2 UVR 1 HD2 UVR 1 2.096 2.719 -1.649 6 HE1 UVR 1 HE1 UVR 1 1.470 -1.946 -3.077 7 HE2 UVR 1 HE2 UVR 1 0.518 2.191 -3.463 8 HZ UVR 1 HZ UVR 1 0.204 -0.144 -4.179 9 H TRP 2 HN TRP 2 7.110 -0.807 0.436 10 HA TRP 2 HA TRP 2 7.673 1.078 2.581 11 HB2 TRP 2 HB2 TRP 2 7.313 -1.184 3.435 12 HB3 TRP 2 HB1 TRP 2 8.498 -1.819 2.298 13 HD1 TRP 2 HD1 TRP 2 8.328 0.463 5.412 14 HE1 TRP 2 HE1 TRP 2 10.601 0.342 6.617 15 HE3 TRP 2 HE3 TRP 2 10.874 -2.429 2.053 16 HZ2 TRP 2 HZ2 TRP 2 13.137 -0.826 6.197 17 HZ3 TRP 2 HZ3 TRP 2 13.219 -3.003 2.529 18 HH2 TRP 2 HH2 TRP 2 14.326 -2.217 4.558 19 H LYS 3 HN LYS 3 8.279 2.001 0.302 20 HA LYS 3 HA LYS 3 10.628 3.052 -0.074 21 HB2 LYS 3 HB2 LYS 3 10.921 0.126 -0.690 22 HB3 LYS 3 HB1 LYS 3 11.707 1.265 -1.775 23 HG2 LYS 3 HG2 LYS 3 12.421 2.148 0.750 24 HG3 LYS 3 HG1 LYS 3 12.481 0.388 0.873 25 HD2 LYS 3 HD2 LYS 3 13.758 1.847 -1.420 26 HD3 LYS 3 HD1 LYS 3 14.604 1.613 0.111 27 HE2 LYS 3 HE2 LYS 3 13.348 -0.804 -0.983 28 HE3 LYS 3 HE1 LYS 3 14.643 -0.136 -1.975 29 HZ1 LYS 3 HZ1 LYS 3 15.199 -0.325 0.870 30 HZ2 LYS 3 HZ2 LYS 3 16.196 -0.662 -0.454 31 HZ3 LYS 3 HZ3 LYS 3 15.055 -1.801 0.055 32 HT5 UVR 4 HT5 UVR 4 7.678 0.039 -1.507 33 HN UVR 4 HN UVR 4 9.814 0.660 -2.537 34 HA UVR 4 HA UVR 4 8.550 2.633 -4.209 35 HB UVR 4 HB UVR 4 7.793 0.391 -5.411 36 HG1 UVR 4 HG1 UVR 4 10.050 -0.590 -4.028 37 HG21 UVR 4 HG21 UVR 4 9.308 1.548 -6.678 38 HG22 UVR 4 HG22 UVR 4 10.210 0.076 -6.317 39 HG23 UVR 4 HG23 UVR 4 10.531 1.554 -5.408 Start of MODEL 4 1 HA UVR 1 HA UVR 1 4.934 -0.708 -0.447 2 HB1 UVR 1 HB1 UVR 1 3.666 2.020 -0.588 3 HB2 UVR 1 HB2 UVR 1 3.379 0.986 0.808 4 HD1 UVR 1 HD1 UVR 1 2.442 1.739 -2.549 5 HD2 UVR 1 HD2 UVR 1 2.427 -1.333 0.395 6 HE1 UVR 1 HE1 UVR 1 0.666 0.568 -3.786 7 HE2 UVR 1 HE2 UVR 1 0.652 -2.511 -0.836 8 HZ UVR 1 HZ UVR 1 -0.231 -1.561 -2.930 9 H TRP 2 HN TRP 2 7.153 -0.780 0.407 10 HA TRP 2 HA TRP 2 7.626 1.041 2.627 11 HB2 TRP 2 HB2 TRP 2 7.897 -1.868 2.347 12 HB3 TRP 2 HB1 TRP 2 9.292 -1.093 3.089 13 HD1 TRP 2 HD1 TRP 2 8.778 0.335 5.391 14 HE1 TRP 2 HE1 TRP 2 7.021 -0.091 7.223 15 HE3 TRP 2 HE3 TRP 2 5.620 -2.730 2.789 16 HZ2 TRP 2 HZ2 TRP 2 4.614 -1.536 7.525 17 HZ3 TRP 2 HZ3 TRP 2 3.613 -3.592 3.922 18 HH2 TRP 2 HH2 TRP 2 3.121 -3.007 6.241 19 H LYS 3 HN LYS 3 8.234 1.786 0.126 20 HA LYS 3 HA LYS 3 10.598 3.010 -0.042 21 HB2 LYS 3 HB2 LYS 3 11.152 0.194 -0.261 22 HB3 LYS 3 HB1 LYS 3 11.405 0.915 -1.841 23 HG2 LYS 3 HG2 LYS 3 13.488 1.055 -0.854 24 HG3 LYS 3 HG1 LYS 3 12.812 2.664 -0.599 25 HD2 LYS 3 HD2 LYS 3 12.571 0.489 1.461 26 HD3 LYS 3 HD1 LYS 3 13.981 1.546 1.379 27 HE2 LYS 3 HE2 LYS 3 12.460 3.501 1.561 28 HE3 LYS 3 HE1 LYS 3 11.114 2.384 1.791 29 HZ1 LYS 3 HZ1 LYS 3 12.804 1.517 3.653 30 HZ2 LYS 3 HZ2 LYS 3 11.618 2.686 3.946 31 HZ3 LYS 3 HZ3 LYS 3 13.212 3.158 3.637 32 HT5 UVR 4 HT5 UVR 4 7.665 0.024 -1.548 33 HN UVR 4 HN UVR 4 9.761 0.650 -2.538 34 HA UVR 4 HA UVR 4 8.555 2.673 -4.198 35 HB UVR 4 HB UVR 4 7.774 0.460 -5.439 36 HG1 UVR 4 HG1 UVR 4 10.011 -0.570 -4.057 37 HG21 UVR 4 HG21 UVR 4 9.367 1.783 -6.557 38 HG22 UVR 4 HG22 UVR 4 10.034 0.152 -6.497 39 HG23 UVR 4 HG23 UVR 4 10.626 1.388 -5.387 Start of MODEL 5 1 HA UVR 1 HA UVR 1 4.910 -0.706 -0.411 2 HB1 UVR 1 HB1 UVR 1 3.650 2.001 -0.689 3 HB2 UVR 1 HB2 UVR 1 3.435 1.135 0.828 4 HD1 UVR 1 HD1 UVR 1 2.894 -1.516 0.327 5 HD2 UVR 1 HD2 UVR 1 1.887 1.811 -2.128 6 HE1 UVR 1 HE1 UVR 1 1.054 -2.812 -0.668 7 HE2 UVR 1 HE2 UVR 1 0.045 0.522 -3.127 8 HZ UVR 1 HZ UVR 1 -0.374 -1.793 -2.396 9 H TRP 2 HN TRP 2 7.103 -0.810 0.438 10 HA TRP 2 HA TRP 2 7.677 1.081 2.574 11 HB2 TRP 2 HB2 TRP 2 7.334 -1.132 3.494 12 HB3 TRP 2 HB1 TRP 2 8.421 -1.836 2.301 13 HD1 TRP 2 HD1 TRP 2 8.552 0.533 5.353 14 HE1 TRP 2 HE1 TRP 2 10.874 0.307 6.444 15 HE3 TRP 2 HE3 TRP 2 10.725 -2.627 1.976 16 HZ2 TRP 2 HZ2 TRP 2 13.306 -1.038 5.936 17 HZ3 TRP 2 HZ3 TRP 2 13.051 -3.336 2.350 18 HH2 TRP 2 HH2 TRP 2 14.313 -2.557 4.289 19 H LYS 3 HN LYS 3 8.285 2.020 0.317 20 HA LYS 3 HA LYS 3 10.630 3.059 -0.077 21 HB2 LYS 3 HB2 LYS 3 10.917 0.132 -0.722 22 HB3 LYS 3 HB1 LYS 3 11.734 1.292 -1.760 23 HG2 LYS 3 HG2 LYS 3 12.121 1.611 1.152 24 HG3 LYS 3 HG1 LYS 3 12.873 0.208 0.389 25 HD2 LYS 3 HD2 LYS 3 14.002 1.661 -1.206 26 HD3 LYS 3 HD1 LYS 3 13.215 3.073 -0.497 27 HE2 LYS 3 HE2 LYS 3 14.320 2.128 1.711 28 HE3 LYS 3 HE1 LYS 3 15.433 1.394 0.558 29 HZ1 LYS 3 HZ1 LYS 3 16.047 3.663 1.442 30 HZ2 LYS 3 HZ2 LYS 3 14.787 4.282 0.500 31 HZ3 LYS 3 HZ3 LYS 3 16.081 3.484 -0.240 32 HT5 UVR 4 HT5 UVR 4 7.681 0.047 -1.495 33 HN UVR 4 HN UVR 4 9.815 0.659 -2.531 34 HA UVR 4 HA UVR 4 8.550 2.627 -4.209 35 HB UVR 4 HB UVR 4 7.809 0.386 -5.415 36 HG1 UVR 4 HG1 UVR 4 8.942 -1.384 -4.865 37 HG21 UVR 4 HG21 UVR 4 9.574 1.930 -6.267 38 HG22 UVR 4 HG22 UVR 4 9.810 0.231 -6.675 39 HG23 UVR 4 HG23 UVR 4 10.755 0.966 -5.380 Start of MODEL 6 1 HA UVR 1 HA UVR 1 4.938 -0.720 -0.428 2 HB1 UVR 1 HB1 UVR 1 3.730 2.056 -0.195 3 HB2 UVR 1 HB2 UVR 1 3.193 0.622 0.674 4 HD1 UVR 1 HD1 UVR 1 3.488 -1.295 -1.708 5 HD2 UVR 1 HD2 UVR 1 1.669 2.529 -1.279 6 HE1 UVR 1 HE1 UVR 1 1.939 -1.831 -3.541 7 HE2 UVR 1 HE2 UVR 1 0.115 1.999 -3.113 8 HZ UVR 1 HZ UVR 1 0.248 -0.184 -4.246 9 H TRP 2 HN TRP 2 7.133 -0.785 0.421 10 HA TRP 2 HA TRP 2 7.663 1.086 2.588 11 HB2 TRP 2 HB2 TRP 2 7.298 -1.155 3.456 12 HB3 TRP 2 HB1 TRP 2 8.448 -1.820 2.301 13 HD1 TRP 2 HD1 TRP 2 8.405 0.515 5.385 14 HE1 TRP 2 HE1 TRP 2 10.679 0.303 6.574 15 HE3 TRP 2 HE3 TRP 2 10.769 -2.573 2.067 16 HZ2 TRP 2 HZ2 TRP 2 13.149 -1.003 6.158 17 HZ3 TRP 2 HZ3 TRP 2 13.085 -3.256 2.535 18 HH2 TRP 2 HH2 TRP 2 14.249 -2.487 4.539 19 H LYS 3 HN LYS 3 8.271 1.962 0.270 20 HA LYS 3 HA LYS 3 10.633 3.032 -0.071 21 HB2 LYS 3 HB2 LYS 3 11.897 0.953 0.142 22 HB3 LYS 3 HB1 LYS 3 10.878 0.160 -1.050 23 HG2 LYS 3 HG2 LYS 3 12.758 0.627 -2.279 24 HG3 LYS 3 HG1 LYS 3 11.749 2.028 -2.640 25 HD2 LYS 3 HD2 LYS 3 13.277 3.405 -1.790 26 HD3 LYS 3 HD1 LYS 3 13.283 2.519 -0.264 27 HE2 LYS 3 HE2 LYS 3 14.935 1.956 -2.719 28 HE3 LYS 3 HE1 LYS 3 15.508 2.508 -1.145 29 HZ1 LYS 3 HZ1 LYS 3 14.780 -0.159 -2.021 30 HZ2 LYS 3 HZ2 LYS 3 14.255 0.258 -0.468 31 HZ3 LYS 3 HZ3 LYS 3 15.901 0.330 -0.851 32 HT5 UVR 4 HT5 UVR 4 7.688 0.060 -1.507 33 HN UVR 4 HN UVR 4 9.817 0.665 -2.563 34 HA UVR 4 HA UVR 4 8.539 2.652 -4.208 35 HB UVR 4 HB UVR 4 7.757 0.125 -5.119 36 HG1 UVR 4 HG1 UVR 4 10.498 -0.006 -4.441 37 HG21 UVR 4 HG21 UVR 4 8.522 0.977 -6.994 38 HG22 UVR 4 HG22 UVR 4 10.175 0.730 -6.430 39 HG23 UVR 4 HG23 UVR 4 9.347 2.250 -6.094 Start of MODEL 7 1 HA UVR 1 HA UVR 1 4.893 -0.705 -0.402 2 HB1 UVR 1 HB1 UVR 1 2.995 0.751 -1.051 3 HB2 UVR 1 HB2 UVR 1 3.750 2.103 -0.216 4 HD1 UVR 1 HD1 UVR 1 2.390 2.637 1.565 5 HD2 UVR 1 HD2 UVR 1 3.319 -1.447 0.813 6 HE1 UVR 1 HE1 UVR 1 1.246 1.997 3.647 7 HE2 UVR 1 HE2 UVR 1 2.177 -2.094 2.893 8 HZ UVR 1 HZ UVR 1 1.138 -0.371 4.313 9 H TRP 2 HN TRP 2 7.094 -0.807 0.430 10 HA TRP 2 HA TRP 2 7.692 1.092 2.551 11 HB2 TRP 2 HB2 TRP 2 7.364 -1.060 3.553 12 HB3 TRP 2 HB1 TRP 2 8.328 -1.851 2.310 13 HD1 TRP 2 HD1 TRP 2 10.820 -2.233 2.865 14 HE1 TRP 2 HE1 TRP 2 12.404 -1.482 4.750 15 HE3 TRP 2 HE3 TRP 2 7.749 1.104 5.217 16 HZ2 TRP 2 HZ2 TRP 2 12.356 0.295 6.947 17 HZ3 TRP 2 HZ3 TRP 2 8.592 2.290 7.204 18 HH2 TRP 2 HH2 TRP 2 10.848 1.891 8.050 19 H LYS 3 HN LYS 3 8.315 2.078 0.365 20 HA LYS 3 HA LYS 3 10.634 3.082 -0.082 21 HB2 LYS 3 HB2 LYS 3 11.935 1.034 0.153 22 HB3 LYS 3 HB1 LYS 3 10.915 0.197 -1.008 23 HG2 LYS 3 HG2 LYS 3 13.098 0.823 -1.938 24 HG3 LYS 3 HG1 LYS 3 11.756 1.574 -2.803 25 HD2 LYS 3 HD2 LYS 3 12.440 3.640 -2.274 26 HD3 LYS 3 HD1 LYS 3 12.736 3.200 -0.592 27 HE2 LYS 3 HE2 LYS 3 14.890 2.273 -1.173 28 HE3 LYS 3 HE1 LYS 3 14.586 2.562 -2.886 29 HZ1 LYS 3 HZ1 LYS 3 16.009 4.268 -1.971 30 HZ2 LYS 3 HZ2 LYS 3 14.861 4.647 -0.788 31 HZ3 LYS 3 HZ3 LYS 3 14.524 4.943 -2.419 32 HT5 UVR 4 HT5 UVR 4 7.664 0.019 -1.494 33 HN UVR 4 HN UVR 4 9.801 0.649 -2.499 34 HA UVR 4 HA UVR 4 8.550 2.603 -4.203 35 HB UVR 4 HB UVR 4 7.812 0.364 -5.397 36 HG1 UVR 4 HG1 UVR 4 8.349 -1.057 -3.763 37 HG21 UVR 4 HG21 UVR 4 9.379 0.970 -6.825 38 HG22 UVR 4 HG22 UVR 4 10.576 0.147 -5.824 39 HG23 UVR 4 HG23 UVR 4 10.231 1.857 -5.562 Start of MODEL 8 1 HA UVR 1 HA UVR 1 4.921 -0.708 -0.418 2 HB1 UVR 1 HB1 UVR 1 3.291 1.381 -1.181 3 HB2 UVR 1 HB2 UVR 1 3.715 1.835 0.466 4 HD1 UVR 1 HD1 UVR 1 3.798 -0.588 1.946 5 HD2 UVR 1 HD2 UVR 1 1.175 0.502 -1.222 6 HE1 UVR 1 HE1 UVR 1 2.104 -2.147 2.817 7 HE2 UVR 1 HE2 UVR 1 -0.524 -1.053 -0.357 8 HZ UVR 1 HZ UVR 1 -0.060 -2.380 1.665 9 H TRP 2 HN TRP 2 7.111 -0.806 0.436 10 HA TRP 2 HA TRP 2 7.676 1.083 2.577 11 HB2 TRP 2 HB2 TRP 2 7.311 -1.174 3.441 12 HB3 TRP 2 HB1 TRP 2 8.490 -1.818 2.304 13 HD1 TRP 2 HD1 TRP 2 8.335 0.462 5.419 14 HE1 TRP 2 HE1 TRP 2 10.611 0.338 6.616 15 HE3 TRP 2 HE3 TRP 2 10.868 -2.426 2.047 16 HZ2 TRP 2 HZ2 TRP 2 13.144 -0.833 6.188 17 HZ3 TRP 2 HZ3 TRP 2 13.214 -3.004 2.516 18 HH2 TRP 2 HH2 TRP 2 14.326 -2.223 4.544 19 H LYS 3 HN LYS 3 8.281 2.007 0.310 20 HA LYS 3 HA LYS 3 10.628 3.053 -0.076 21 HB2 LYS 3 HB2 LYS 3 10.916 0.127 -0.706 22 HB3 LYS 3 HB1 LYS 3 11.721 1.275 -1.765 23 HG2 LYS 3 HG2 LYS 3 12.153 1.698 1.113 24 HG3 LYS 3 HG1 LYS 3 12.833 0.212 0.446 25 HD2 LYS 3 HD2 LYS 3 13.261 2.852 -0.910 26 HD3 LYS 3 HD1 LYS 3 14.280 2.349 0.441 27 HE2 LYS 3 HE2 LYS 3 15.466 1.607 -1.411 28 HE3 LYS 3 HE1 LYS 3 14.589 0.167 -0.899 29 HZ1 LYS 3 HZ1 LYS 3 13.220 0.246 -2.701 30 HZ2 LYS 3 HZ2 LYS 3 14.604 0.934 -3.389 31 HZ3 LYS 3 HZ3 LYS 3 13.333 1.924 -2.876 32 HT5 UVR 4 HT5 UVR 4 7.676 0.035 -1.511 33 HN UVR 4 HN UVR 4 9.816 0.660 -2.539 34 HA UVR 4 HA UVR 4 8.551 2.632 -4.211 35 HB UVR 4 HB UVR 4 7.797 0.395 -5.417 36 HG1 UVR 4 HG1 UVR 4 8.386 -1.001 -3.747 37 HG21 UVR 4 HG21 UVR 4 9.498 0.592 -6.858 38 HG22 UVR 4 HG22 UVR 4 10.722 0.505 -5.592 39 HG23 UVR 4 HG23 UVR 4 9.883 2.025 -5.903 Start of MODEL 9 1 HA UVR 1 HA UVR 1 4.894 -0.695 -0.405 2 HB1 UVR 1 HB1 UVR 1 3.592 1.937 -0.824 3 HB2 UVR 1 HB2 UVR 1 3.515 1.318 0.821 4 HD1 UVR 1 HD1 UVR 1 2.904 -1.316 0.880 5 HD2 UVR 1 HD2 UVR 1 1.808 1.447 -2.165 6 HE1 UVR 1 HE1 UVR 1 1.013 -2.761 0.255 7 HE2 UVR 1 HE2 UVR 1 -0.085 0.009 -2.796 8 HZ UVR 1 HZ UVR 1 -0.486 -2.098 -1.584 9 H TRP 2 HN TRP 2 7.094 -0.813 0.431 10 HA TRP 2 HA TRP 2 7.684 1.068 2.572 11 HB2 TRP 2 HB2 TRP 2 7.303 -1.253 3.352 12 HB3 TRP 2 HB1 TRP 2 8.590 -1.805 2.286 13 HD1 TRP 2 HD1 TRP 2 8.096 0.402 5.418 14 HE1 TRP 2 HE1 TRP 2 10.290 0.391 6.762 15 HE3 TRP 2 HE3 TRP 2 11.018 -2.268 2.181 16 HZ2 TRP 2 HZ2 TRP 2 12.911 -0.617 6.488 17 HZ3 TRP 2 HZ3 TRP 2 13.359 -2.712 2.798 18 HH2 TRP 2 HH2 TRP 2 14.284 -1.902 4.907 19 H LYS 3 HN LYS 3 8.292 2.036 0.334 20 HA LYS 3 HA LYS 3 10.607 3.089 -0.076 21 HB2 LYS 3 HB2 LYS 3 11.842 0.944 0.201 22 HB3 LYS 3 HB1 LYS 3 10.960 0.260 -1.156 23 HG2 LYS 3 HG2 LYS 3 12.477 2.765 -1.619 24 HG3 LYS 3 HG1 LYS 3 13.392 1.271 -1.405 25 HD2 LYS 3 HD2 LYS 3 11.676 0.332 -3.147 26 HD3 LYS 3 HD1 LYS 3 11.472 2.036 -3.558 27 HE2 LYS 3 HE2 LYS 3 14.084 0.527 -3.534 28 HE3 LYS 3 HE1 LYS 3 13.158 0.956 -4.971 29 HZ1 LYS 3 HZ1 LYS 3 13.507 3.268 -4.515 30 HZ2 LYS 3 HZ2 LYS 3 15.009 2.490 -4.510 31 HZ3 LYS 3 HZ3 LYS 3 14.276 2.922 -3.047 32 HT5 UVR 4 HT5 UVR 4 7.674 0.043 -1.487 33 HN UVR 4 HN UVR 4 9.807 0.653 -2.511 34 HA UVR 4 HA UVR 4 8.554 2.606 -4.212 35 HB UVR 4 HB UVR 4 7.834 0.403 -5.440 36 HG1 UVR 4 HG1 UVR 4 8.256 -1.252 -4.206 37 HG21 UVR 4 HG21 UVR 4 10.166 1.898 -5.641 38 HG22 UVR 4 HG22 UVR 4 9.527 0.749 -6.816 39 HG23 UVR 4 HG23 UVR 4 10.696 0.217 -5.608 Start of MODEL 10 1 HA UVR 1 HA UVR 1 4.914 -0.703 -0.414 2 HB1 UVR 1 HB1 UVR 1 3.749 2.097 -0.264 3 HB2 UVR 1 HB2 UVR 1 3.239 0.741 0.736 4 HD1 UVR 1 HD1 UVR 1 2.349 -1.338 -0.480 5 HD2 UVR 1 HD2 UVR 1 2.723 2.489 -2.305 6 HE1 UVR 1 HE1 UVR 1 0.721 -2.004 -2.202 7 HE2 UVR 1 HE2 UVR 1 1.095 1.830 -4.030 8 HZ UVR 1 HZ UVR 1 0.092 -0.419 -3.979 9 H TRP 2 HN TRP 2 7.108 -0.806 0.433 10 HA TRP 2 HA TRP 2 7.674 1.074 2.581 11 HB2 TRP 2 HB2 TRP 2 7.605 -1.786 2.556 12 HB3 TRP 2 HB1 TRP 2 9.263 -1.275 2.854 13 HD1 TRP 2 HD1 TRP 2 9.628 0.360 5.049 14 HE1 TRP 2 HE1 TRP 2 8.361 0.390 7.289 15 HE3 TRP 2 HE3 TRP 2 5.414 -2.161 3.629 16 HZ2 TRP 2 HZ2 TRP 2 5.898 -0.534 8.317 17 HZ3 TRP 2 HZ3 TRP 2 3.650 -2.548 5.301 18 HH2 TRP 2 HH2 TRP 2 3.889 -1.750 7.596 19 H LYS 3 HN LYS 3 8.278 2.001 0.303 20 HA LYS 3 HA LYS 3 10.620 3.060 -0.074 21 HB2 LYS 3 HB2 LYS 3 10.946 0.137 -0.651 22 HB3 LYS 3 HB1 LYS 3 11.687 1.255 -1.785 23 HG2 LYS 3 HG2 LYS 3 12.206 1.181 1.180 24 HG3 LYS 3 HG1 LYS 3 13.259 0.515 -0.069 25 HD2 LYS 3 HD2 LYS 3 13.392 2.818 -1.052 26 HD3 LYS 3 HD1 LYS 3 12.532 3.407 0.372 27 HE2 LYS 3 HE2 LYS 3 15.143 1.899 0.445 28 HE3 LYS 3 HE1 LYS 3 15.000 3.656 0.519 29 HZ1 LYS 3 HZ1 LYS 3 13.424 2.138 2.441 30 HZ2 LYS 3 HZ2 LYS 3 14.258 3.596 2.637 31 HZ3 LYS 3 HZ3 LYS 3 15.101 2.130 2.673 32 HT5 UVR 4 HT5 UVR 4 7.679 0.043 -1.501 33 HN UVR 4 HN UVR 4 9.818 0.661 -2.535 34 HA UVR 4 HA UVR 4 8.551 2.628 -4.213 35 HB UVR 4 HB UVR 4 7.800 0.388 -5.413 36 HG1 UVR 4 HG1 UVR 4 8.335 -1.180 -4.059 37 HG21 UVR 4 HG21 UVR 4 9.638 0.379 -6.786 38 HG22 UVR 4 HG22 UVR 4 10.758 0.723 -5.467 39 HG23 UVR 4 HG23 UVR 4 9.712 1.999 -6.092 Start of MODEL 11 1 HA UVR 1 HA UVR 1 4.914 -0.707 -0.414 2 HB1 UVR 1 HB1 UVR 1 3.649 2.003 -0.669 3 HB2 UVR 1 HB2 UVR 1 3.422 1.106 0.828 4 HD1 UVR 1 HD1 UVR 1 1.642 1.938 -1.801 5 HD2 UVR 1 HD2 UVR 1 3.155 -1.637 -0.059 6 HE1 UVR 1 HE1 UVR 1 -0.187 0.662 -2.841 7 HE2 UVR 1 HE2 UVR 1 1.329 -2.919 -1.095 8 HZ UVR 1 HZ UVR 1 -0.345 -1.770 -2.488 9 H TRP 2 HN TRP 2 7.107 -0.806 0.434 10 HA TRP 2 HA TRP 2 7.677 1.080 2.576 11 HB2 TRP 2 HB2 TRP 2 7.796 -1.839 2.438 12 HB3 TRP 2 HB1 TRP 2 9.290 -1.126 3.035 13 HD1 TRP 2 HD1 TRP 2 5.682 -1.759 4.010 14 HE1 TRP 2 HE1 TRP 2 5.351 -1.120 6.481 15 HE3 TRP 2 HE3 TRP 2 10.173 0.529 4.865 16 HZ2 TRP 2 HZ2 TRP 2 6.802 0.181 8.522 17 HZ3 TRP 2 HZ3 TRP 2 10.622 1.445 7.104 18 HH2 TRP 2 HH2 TRP 2 8.971 1.274 8.894 19 H LYS 3 HN LYS 3 8.284 2.018 0.315 20 HA LYS 3 HA LYS 3 10.627 3.059 -0.076 21 HB2 LYS 3 HB2 LYS 3 11.929 1.017 0.142 22 HB3 LYS 3 HB1 LYS 3 10.893 0.172 -0.998 23 HG2 LYS 3 HG2 LYS 3 12.565 0.618 -2.430 24 HG3 LYS 3 HG1 LYS 3 11.764 2.185 -2.559 25 HD2 LYS 3 HD2 LYS 3 13.594 2.051 -0.303 26 HD3 LYS 3 HD1 LYS 3 14.398 1.744 -1.843 27 HE2 LYS 3 HE2 LYS 3 13.846 3.834 -2.692 28 HE3 LYS 3 HE1 LYS 3 12.521 4.055 -1.551 29 HZ1 LYS 3 HZ1 LYS 3 15.394 4.472 -1.165 30 HZ2 LYS 3 HZ2 LYS 3 14.478 3.973 0.166 31 HZ3 LYS 3 HZ3 LYS 3 14.087 5.409 -0.637 32 HT5 UVR 4 HT5 UVR 4 7.676 0.038 -1.503 33 HN UVR 4 HN UVR 4 9.815 0.660 -2.534 34 HA UVR 4 HA UVR 4 8.550 2.628 -4.209 35 HB UVR 4 HB UVR 4 7.799 0.387 -5.411 36 HG1 UVR 4 HG1 UVR 4 8.341 -1.143 -3.984 37 HG21 UVR 4 HG21 UVR 4 9.620 1.966 -6.197 38 HG22 UVR 4 HG22 UVR 4 9.724 0.289 -6.730 39 HG23 UVR 4 HG23 UVR 4 10.755 0.863 -5.419 Start of MODEL 12 1 HA UVR 1 HA UVR 1 4.916 -0.705 -0.414 2 HB1 UVR 1 HB1 UVR 1 3.275 1.354 -1.184 3 HB2 UVR 1 HB2 UVR 1 3.725 1.865 0.438 4 HD1 UVR 1 HD1 UVR 1 1.073 0.658 -1.007 5 HD2 UVR 1 HD2 UVR 1 3.922 -0.695 1.850 6 HE1 UVR 1 HE1 UVR 1 -0.608 -0.869 -0.059 7 HE2 UVR 1 HE2 UVR 1 2.247 -2.225 2.802 8 HZ UVR 1 HZ UVR 1 -0.022 -2.314 1.847 9 H TRP 2 HN TRP 2 7.106 -0.807 0.434 10 HA TRP 2 HA TRP 2 7.678 1.077 2.576 11 HB2 TRP 2 HB2 TRP 2 7.324 -1.152 3.469 12 HB3 TRP 2 HB1 TRP 2 8.439 -1.835 2.290 13 HD1 TRP 2 HD1 TRP 2 8.481 0.486 5.382 14 HE1 TRP 2 HE1 TRP 2 10.790 0.281 6.502 15 HE3 TRP 2 HE3 TRP 2 10.769 -2.558 1.973 16 HZ2 TRP 2 HZ2 TRP 2 13.255 -1.002 6.004 17 HZ3 TRP 2 HZ3 TRP 2 13.103 -3.228 2.368 18 HH2 TRP 2 HH2 TRP 2 14.319 -2.465 4.343 19 H LYS 3 HN LYS 3 8.285 2.019 0.317 20 HA LYS 3 HA LYS 3 10.623 3.063 -0.075 21 HB2 LYS 3 HB2 LYS 3 11.928 1.021 0.143 22 HB3 LYS 3 HB1 LYS 3 10.898 0.178 -1.004 23 HG2 LYS 3 HG2 LYS 3 12.725 0.631 -2.302 24 HG3 LYS 3 HG1 LYS 3 11.717 2.035 -2.652 25 HD2 LYS 3 HD2 LYS 3 13.361 2.488 -0.318 26 HD3 LYS 3 HD1 LYS 3 14.345 2.037 -1.712 27 HE2 LYS 3 HE2 LYS 3 12.241 3.970 -2.329 28 HE3 LYS 3 HE1 LYS 3 13.422 4.557 -1.159 29 HZ1 LYS 3 HZ1 LYS 3 13.751 3.949 -3.978 30 HZ2 LYS 3 HZ2 LYS 3 15.030 3.477 -2.977 31 HZ3 LYS 3 HZ3 LYS 3 14.541 5.096 -3.017 32 HT5 UVR 4 HT5 UVR 4 7.675 0.034 -1.506 33 HN UVR 4 HN UVR 4 9.815 0.659 -2.532 34 HA UVR 4 HA UVR 4 8.552 2.625 -4.211 35 HB UVR 4 HB UVR 4 7.794 0.384 -5.408 36 HG1 UVR 4 HG1 UVR 4 10.036 -0.609 -4.009 37 HG21 UVR 4 HG21 UVR 4 9.354 1.625 -6.602 38 HG22 UVR 4 HG22 UVR 4 10.127 0.055 -6.387 39 HG23 UVR 4 HG23 UVR 4 10.601 1.418 -5.372 Start of MODEL 13 1 HA UVR 1 HA UVR 1 4.949 -0.716 -0.461 2 HB1 UVR 1 HB1 UVR 1 3.116 0.957 -1.189 3 HB2 UVR 1 HB2 UVR 1 3.742 2.000 0.084 4 HD1 UVR 1 HD1 UVR 1 2.981 1.768 2.258 5 HD2 UVR 1 HD2 UVR 1 2.414 -1.421 -0.502 6 HE1 UVR 1 HE1 UVR 1 1.599 0.586 3.914 7 HE2 UVR 1 HE2 UVR 1 1.030 -2.609 1.149 8 HZ UVR 1 HZ UVR 1 0.621 -1.606 3.360 9 H TRP 2 HN TRP 2 7.171 -0.771 0.403 10 HA TRP 2 HA TRP 2 7.612 1.047 2.632 11 HB2 TRP 2 HB2 TRP 2 8.128 -1.867 2.282 12 HB3 TRP 2 HB1 TRP 2 9.234 -0.949 3.300 13 HD1 TRP 2 HD1 TRP 2 5.895 -2.619 3.350 14 HE1 TRP 2 HE1 TRP 2 4.751 -2.226 5.622 15 HE3 TRP 2 HE3 TRP 2 9.001 0.990 5.212 16 HZ2 TRP 2 HZ2 TRP 2 5.116 -0.602 7.901 17 HZ3 TRP 2 HZ3 TRP 2 8.533 1.911 7.444 18 HH2 TRP 2 HH2 TRP 2 6.630 1.131 8.760 19 H LYS 3 HN LYS 3 8.234 1.734 0.092 20 HA LYS 3 HA LYS 3 10.599 2.989 -0.037 21 HB2 LYS 3 HB2 LYS 3 11.498 0.476 0.083 22 HB3 LYS 3 HB1 LYS 3 11.091 0.472 -1.621 23 HG2 LYS 3 HG2 LYS 3 12.975 2.388 -0.268 24 HG3 LYS 3 HG1 LYS 3 13.436 1.002 -1.258 25 HD2 LYS 3 HD2 LYS 3 11.760 3.302 -2.253 26 HD3 LYS 3 HD1 LYS 3 13.511 3.200 -2.448 27 HE2 LYS 3 HE2 LYS 3 13.291 1.180 -3.748 28 HE3 LYS 3 HE1 LYS 3 11.552 1.143 -3.460 29 HZ1 LYS 3 HZ1 LYS 3 12.856 3.425 -4.814 30 HZ2 LYS 3 HZ2 LYS 3 11.220 2.996 -4.820 31 HZ3 LYS 3 HZ3 LYS 3 12.342 2.060 -5.671 32 HT5 UVR 4 HT5 UVR 4 7.656 0.007 -1.578 33 HN UVR 4 HN UVR 4 9.757 0.654 -2.559 34 HA UVR 4 HA UVR 4 8.551 2.696 -4.195 35 HB UVR 4 HB UVR 4 7.756 0.499 -5.452 36 HG1 UVR 4 HG1 UVR 4 9.988 -0.560 -4.086 37 HG21 UVR 4 HG21 UVR 4 9.608 2.078 -6.194 38 HG22 UVR 4 HG22 UVR 4 9.655 0.422 -6.800 39 HG23 UVR 4 HG23 UVR 4 10.720 0.910 -5.483 Start of MODEL 14 1 HA UVR 1 HA UVR 1 4.922 -0.700 -0.429 2 HB1 UVR 1 HB1 UVR 1 3.562 1.880 -0.879 3 HB2 UVR 1 HB2 UVR 1 3.536 1.342 0.796 4 HD1 UVR 1 HD1 UVR 1 3.422 -0.731 -2.280 5 HD2 UVR 1 HD2 UVR 1 1.325 0.716 1.129 6 HE1 UVR 1 HE1 UVR 1 1.551 -2.246 -2.792 7 HE2 UVR 1 HE2 UVR 1 -0.548 -0.796 0.624 8 HZ UVR 1 HZ UVR 1 -0.437 -2.280 -1.339 9 H TRP 2 HN TRP 2 7.125 -0.798 0.424 10 HA TRP 2 HA TRP 2 7.655 1.046 2.611 11 HB2 TRP 2 HB2 TRP 2 7.622 -1.808 2.516 12 HB3 TRP 2 HB1 TRP 2 9.273 -1.290 2.833 13 HD1 TRP 2 HD1 TRP 2 9.722 0.040 5.135 14 HE1 TRP 2 HE1 TRP 2 8.402 0.101 7.344 15 HE3 TRP 2 HE3 TRP 2 5.280 -1.879 3.483 16 HZ2 TRP 2 HZ2 TRP 2 5.822 -0.574 8.264 17 HZ3 TRP 2 HZ3 TRP 2 3.438 -2.140 5.092 18 HH2 TRP 2 HH2 TRP 2 3.704 -1.501 7.433 19 H LYS 3 HN LYS 3 8.245 1.899 0.221 20 HA LYS 3 HA LYS 3 10.598 3.042 -0.058 21 HB2 LYS 3 HB2 LYS 3 11.019 0.148 -0.475 22 HB3 LYS 3 HB1 LYS 3 11.559 1.126 -1.831 23 HG2 LYS 3 HG2 LYS 3 13.421 1.615 -0.751 24 HG3 LYS 3 HG1 LYS 3 12.483 2.368 0.541 25 HD2 LYS 3 HD2 LYS 3 12.565 0.505 1.870 26 HD3 LYS 3 HD1 LYS 3 12.710 -0.599 0.501 27 HE2 LYS 3 HE2 LYS 3 14.829 -0.699 1.400 28 HE3 LYS 3 HE1 LYS 3 15.023 0.556 0.176 29 HZ1 LYS 3 HZ1 LYS 3 15.081 0.765 3.075 30 HZ2 LYS 3 HZ2 LYS 3 14.307 2.029 2.261 31 HZ3 LYS 3 HZ3 LYS 3 15.919 1.658 1.907 32 HT5 UVR 4 HT5 UVR 4 7.679 0.046 -1.517 33 HN UVR 4 HN UVR 4 9.801 0.659 -2.539 34 HA UVR 4 HA UVR 4 8.556 2.645 -4.210 35 HB UVR 4 HB UVR 4 7.791 0.411 -5.422 36 HG1 UVR 4 HG1 UVR 4 10.044 -0.582 -4.041 37 HG21 UVR 4 HG21 UVR 4 10.549 1.540 -5.410 38 HG22 UVR 4 HG22 UVR 4 9.315 1.593 -6.669 39 HG23 UVR 4 HG23 UVR 4 10.186 0.094 -6.353 Start of MODEL 15 1 HA UVR 1 HA UVR 1 4.912 -0.705 -0.413 2 HB1 UVR 1 HB1 UVR 1 3.202 1.203 -1.193 3 HB2 UVR 1 HB2 UVR 1 3.758 1.963 0.294 4 HD1 UVR 1 HD1 UVR 1 4.106 -0.334 2.070 5 HD2 UVR 1 HD2 UVR 1 1.038 0.511 -0.756 6 HE1 UVR 1 HE1 UVR 1 2.535 -1.715 3.368 7 HE2 UVR 1 HE2 UVR 1 -0.538 -0.867 0.537 8 HZ UVR 1 HZ UVR 1 0.210 -1.981 2.602 9 H TRP 2 HN TRP 2 7.105 -0.808 0.435 10 HA TRP 2 HA TRP 2 7.676 1.077 2.576 11 HB2 TRP 2 HB2 TRP 2 7.410 -1.660 2.773 12 HB3 TRP 2 HB1 TRP 2 9.152 -1.457 2.626 13 HD1 TRP 2 HD1 TRP 2 6.363 -1.222 5.095 14 HE1 TRP 2 HE1 TRP 2 7.257 -0.372 7.354 15 HE3 TRP 2 HE3 TRP 2 11.017 0.287 3.611 16 HZ2 TRP 2 HZ2 TRP 2 9.622 0.786 8.373 17 HZ3 TRP 2 HZ3 TRP 2 12.534 1.255 5.289 18 HH2 TRP 2 HH2 TRP 2 11.849 1.500 7.620 19 H LYS 3 HN LYS 3 8.283 2.015 0.313 20 HA LYS 3 HA LYS 3 10.625 3.061 -0.075 21 HB2 LYS 3 HB2 LYS 3 11.932 1.023 0.140 22 HB3 LYS 3 HB1 LYS 3 10.896 0.174 -0.998 23 HG2 LYS 3 HG2 LYS 3 12.847 0.649 -2.192 24 HG3 LYS 3 HG1 LYS 3 11.685 1.863 -2.730 25 HD2 LYS 3 HD2 LYS 3 13.871 2.865 -2.315 26 HD3 LYS 3 HD1 LYS 3 12.665 3.488 -1.187 27 HE2 LYS 3 HE2 LYS 3 14.927 2.882 -0.211 28 HE3 LYS 3 HE1 LYS 3 13.514 2.200 0.593 29 HZ1 LYS 3 HZ1 LYS 3 15.219 0.777 -1.380 30 HZ2 LYS 3 HZ2 LYS 3 13.885 0.124 -0.570 31 HZ3 LYS 3 HZ3 LYS 3 15.271 0.559 0.297 32 HT5 UVR 4 HT5 UVR 4 7.677 0.039 -1.501 33 HN UVR 4 HN UVR 4 9.812 0.657 -2.532 34 HA UVR 4 HA UVR 4 8.551 2.626 -4.210 35 HB UVR 4 HB UVR 4 7.799 0.385 -5.410 36 HG1 UVR 4 HG1 UVR 4 8.388 -1.281 -4.289 37 HG21 UVR 4 HG21 UVR 4 10.002 1.998 -5.780 38 HG22 UVR 4 HG22 UVR 4 9.420 0.744 -6.874 39 HG23 UVR 4 HG23 UVR 4 10.675 0.371 -5.693 Start of MODEL 16 1 HA UVR 1 HA UVR 1 4.914 -0.706 -0.414 2 HB1 UVR 1 HB1 UVR 1 3.001 0.724 -1.049 3 HB2 UVR 1 HB2 UVR 1 3.751 2.095 -0.238 4 HD1 UVR 1 HD1 UVR 1 2.319 2.627 1.499 5 HD2 UVR 1 HD2 UVR 1 3.438 -1.433 0.889 6 HE1 UVR 1 HE1 UVR 1 1.195 2.006 3.598 7 HE2 UVR 1 HE2 UVR 1 2.316 -2.062 2.986 8 HZ UVR 1 HZ UVR 1 1.192 -0.342 4.343 9 H TRP 2 HN TRP 2 7.109 -0.806 0.435 10 HA TRP 2 HA TRP 2 7.674 1.077 2.581 11 HB2 TRP 2 HB2 TRP 2 7.321 -1.167 3.456 12 HB3 TRP 2 HB1 TRP 2 8.468 -1.827 2.295 13 HD1 TRP 2 HD1 TRP 2 8.420 0.503 5.380 14 HE1 TRP 2 HE1 TRP 2 10.710 0.335 6.545 15 HE3 TRP 2 HE3 TRP 2 10.813 -2.530 2.032 16 HZ2 TRP 2 HZ2 TRP 2 13.201 -0.920 6.102 17 HZ3 TRP 2 HZ3 TRP 2 13.147 -3.168 2.477 18 HH2 TRP 2 HH2 TRP 2 14.315 -2.379 4.470 19 H LYS 3 HN LYS 3 8.277 1.997 0.298 20 HA LYS 3 HA LYS 3 10.624 3.055 -0.075 21 HB2 LYS 3 HB2 LYS 3 10.946 0.132 -0.632 22 HB3 LYS 3 HB1 LYS 3 11.665 1.232 -1.798 23 HG2 LYS 3 HG2 LYS 3 12.260 1.094 1.150 24 HG3 LYS 3 HG1 LYS 3 13.314 0.592 -0.173 25 HD2 LYS 3 HD2 LYS 3 14.174 2.645 -0.176 26 HD3 LYS 3 HD1 LYS 3 12.611 3.243 -0.740 27 HE2 LYS 3 HE2 LYS 3 12.079 3.053 1.873 28 HE3 LYS 3 HE1 LYS 3 13.819 3.319 1.963 29 HZ1 LYS 3 HZ1 LYS 3 12.078 5.064 0.334 30 HZ2 LYS 3 HZ2 LYS 3 13.630 5.380 0.927 31 HZ3 LYS 3 HZ3 LYS 3 12.311 5.349 1.986 32 HT5 UVR 4 HT5 UVR 4 7.682 0.047 -1.500 33 HN UVR 4 HN UVR 4 9.815 0.661 -2.536 34 HA UVR 4 HA UVR 4 8.550 2.632 -4.209 35 HB UVR 4 HB UVR 4 7.799 0.393 -5.415 36 HG1 UVR 4 HG1 UVR 4 10.045 -0.596 -4.021 37 HG21 UVR 4 HG21 UVR 4 9.685 0.339 -6.765 38 HG22 UVR 4 HG22 UVR 4 10.756 0.828 -5.451 39 HG23 UVR 4 HG23 UVR 4 9.643 1.997 -6.163 Start of MODEL 17 1 HA UVR 1 HA UVR 1 4.920 -0.707 -0.419 2 HB1 UVR 1 HB1 UVR 1 3.034 0.799 -1.095 3 HB2 UVR 1 HB2 UVR 1 3.759 2.083 -0.134 4 HD1 UVR 1 HD1 UVR 1 3.332 -1.534 0.619 5 HD2 UVR 1 HD2 UVR 1 2.314 2.474 1.623 6 HE1 UVR 1 HE1 UVR 1 2.128 -2.342 2.607 7 HE2 UVR 1 HE2 UVR 1 1.110 1.673 3.613 8 HZ UVR 1 HZ UVR 1 1.015 -0.737 4.108 9 H TRP 2 HN TRP 2 7.113 -0.805 0.435 10 HA TRP 2 HA TRP 2 7.669 1.078 2.584 11 HB2 TRP 2 HB2 TRP 2 7.876 -1.853 2.402 12 HB3 TRP 2 HB1 TRP 2 9.285 -1.070 3.113 13 HD1 TRP 2 HD1 TRP 2 8.797 0.447 5.363 14 HE1 TRP 2 HE1 TRP 2 7.042 0.110 7.214 15 HE3 TRP 2 HE3 TRP 2 5.592 -2.673 2.885 16 HZ2 TRP 2 HZ2 TRP 2 4.618 -1.292 7.577 17 HZ3 TRP 2 HZ3 TRP 2 3.579 -3.467 4.056 18 HH2 TRP 2 HH2 TRP 2 3.104 -2.790 6.353 19 H LYS 3 HN LYS 3 8.273 1.982 0.286 20 HA LYS 3 HA LYS 3 10.624 3.049 -0.072 21 HB2 LYS 3 HB2 LYS 3 10.947 0.127 -0.622 22 HB3 LYS 3 HB1 LYS 3 11.655 1.219 -1.802 23 HG2 LYS 3 HG2 LYS 3 12.275 1.093 1.141 24 HG3 LYS 3 HG1 LYS 3 13.321 0.600 -0.191 25 HD2 LYS 3 HD2 LYS 3 14.179 2.658 -0.125 26 HD3 LYS 3 HD1 LYS 3 12.648 3.222 -0.796 27 HE2 LYS 3 HE2 LYS 3 12.098 2.974 1.889 28 HE3 LYS 3 HE1 LYS 3 13.763 3.556 1.878 29 HZ1 LYS 3 HZ1 LYS 3 12.696 5.530 1.758 30 HZ2 LYS 3 HZ2 LYS 3 11.322 4.891 1.007 31 HZ3 LYS 3 HZ3 LYS 3 12.717 5.192 0.100 32 HT5 UVR 4 HT5 UVR 4 7.679 0.042 -1.508 33 HN UVR 4 HN UVR 4 9.814 0.661 -2.541 34 HA UVR 4 HA UVR 4 8.550 2.637 -4.211 35 HB UVR 4 HB UVR 4 7.797 0.399 -5.418 36 HG1 UVR 4 HG1 UVR 4 8.387 -1.014 -3.780 37 HG21 UVR 4 HG21 UVR 4 10.503 1.606 -5.410 38 HG22 UVR 4 HG22 UVR 4 9.316 1.485 -6.710 39 HG23 UVR 4 HG23 UVR 4 10.269 0.073 -6.252 Start of MODEL 18 1 HA UVR 1 HA UVR 1 4.921 -0.707 -0.427 2 HB1 UVR 1 HB1 UVR 1 3.045 0.824 -1.114 3 HB2 UVR 1 HB2 UVR 1 3.758 2.076 -0.103 4 HD1 UVR 1 HD1 UVR 1 2.431 2.420 1.736 5 HD2 UVR 1 HD2 UVR 1 3.166 -1.566 0.438 6 HE1 UVR 1 HE1 UVR 1 1.192 1.562 3.681 7 HE2 UVR 1 HE2 UVR 1 1.929 -2.431 2.380 8 HZ UVR 1 HZ UVR 1 0.940 -0.866 4.005 9 H TRP 2 HN TRP 2 7.126 -0.796 0.424 10 HA TRP 2 HA TRP 2 7.656 1.069 2.595 11 HB2 TRP 2 HB2 TRP 2 8.069 -1.870 2.321 12 HB3 TRP 2 HB1 TRP 2 9.244 -0.965 3.270 13 HD1 TRP 2 HD1 TRP 2 8.219 0.400 5.442 14 HE1 TRP 2 HE1 TRP 2 6.258 -0.232 6.985 15 HE3 TRP 2 HE3 TRP 2 5.875 -2.999 2.426 16 HZ2 TRP 2 HZ2 TRP 2 4.015 -1.945 6.931 17 HZ3 TRP 2 HZ3 TRP 2 3.828 -4.089 3.247 18 HH2 TRP 2 HH2 TRP 2 2.918 -3.572 5.454 19 H LYS 3 HN LYS 3 8.260 1.928 0.237 20 HA LYS 3 HA LYS 3 10.615 3.041 -0.063 21 HB2 LYS 3 HB2 LYS 3 11.056 0.157 -0.406 22 HB3 LYS 3 HB1 LYS 3 11.507 1.057 -1.843 23 HG2 LYS 3 HG2 LYS 3 13.375 0.686 -0.266 24 HG3 LYS 3 HG1 LYS 3 13.065 2.385 -0.619 25 HD2 LYS 3 HD2 LYS 3 13.133 2.641 1.611 26 HD3 LYS 3 HD1 LYS 3 11.495 1.987 1.575 27 HE2 LYS 3 HE2 LYS 3 12.346 0.513 3.057 28 HE3 LYS 3 HE1 LYS 3 12.911 -0.300 1.599 29 HZ1 LYS 3 HZ1 LYS 3 14.910 1.400 2.023 30 HZ2 LYS 3 HZ2 LYS 3 14.878 -0.168 2.654 31 HZ3 LYS 3 HZ3 LYS 3 14.416 1.141 3.620 32 HT5 UVR 4 HT5 UVR 4 7.675 0.039 -1.516 33 HN UVR 4 HN UVR 4 9.793 0.654 -2.536 34 HA UVR 4 HA UVR 4 8.551 2.647 -4.205 35 HB UVR 4 HB UVR 4 7.787 0.417 -5.423 36 HG1 UVR 4 HG1 UVR 4 10.034 -0.583 -4.037 37 HG21 UVR 4 HG21 UVR 4 9.831 2.061 -5.944 38 HG22 UVR 4 HG22 UVR 4 9.494 0.598 -6.870 39 HG23 UVR 4 HG23 UVR 4 10.718 0.577 -5.600 Start of MODEL 19 1 HA UVR 1 HA UVR 1 4.921 -0.707 -0.428 2 HB1 UVR 1 HB1 UVR 1 3.008 0.736 -1.065 3 HB2 UVR 1 HB2 UVR 1 3.747 2.086 -0.209 4 HD1 UVR 1 HD1 UVR 1 2.664 -1.429 0.405 5 HD2 UVR 1 HD2 UVR 1 3.069 2.519 1.939 6 HE1 UVR 1 HE1 UVR 1 1.525 -2.121 2.472 7 HE2 UVR 1 HE2 UVR 1 1.930 1.835 4.010 8 HZ UVR 1 HZ UVR 1 1.157 -0.488 4.280 9 H TRP 2 HN TRP 2 7.127 -0.795 0.422 10 HA TRP 2 HA TRP 2 7.655 1.067 2.595 11 HB2 TRP 2 HB2 TRP 2 8.076 -1.871 2.317 12 HB3 TRP 2 HB1 TRP 2 9.241 -0.963 3.273 13 HD1 TRP 2 HD1 TRP 2 8.204 0.382 5.449 14 HE1 TRP 2 HE1 TRP 2 6.233 -0.257 6.975 15 HE3 TRP 2 HE3 TRP 2 5.876 -2.994 2.397 16 HZ2 TRP 2 HZ2 TRP 2 3.988 -1.966 6.896 17 HZ3 TRP 2 HZ3 TRP 2 3.821 -4.087 3.197 18 HH2 TRP 2 HH2 TRP 2 2.899 -3.583 5.402 19 H LYS 3 HN LYS 3 8.259 1.922 0.233 20 HA LYS 3 HA LYS 3 10.614 3.041 -0.062 21 HB2 LYS 3 HB2 LYS 3 11.068 0.163 -0.389 22 HB3 LYS 3 HB1 LYS 3 11.497 1.045 -1.844 23 HG2 LYS 3 HG2 LYS 3 13.380 0.696 -0.264 24 HG3 LYS 3 HG1 LYS 3 13.074 2.384 -0.673 25 HD2 LYS 3 HD2 LYS 3 13.062 2.782 1.523 26 HD3 LYS 3 HD1 LYS 3 11.506 1.953 1.570 27 HE2 LYS 3 HE2 LYS 3 14.233 0.905 2.235 28 HE3 LYS 3 HE1 LYS 3 12.759 0.860 3.200 29 HZ1 LYS 3 HZ1 LYS 3 13.573 -0.873 0.973 30 HZ2 LYS 3 HZ2 LYS 3 11.923 -0.625 1.255 31 HZ3 LYS 3 HZ3 LYS 3 12.898 -1.290 2.467 32 HT5 UVR 4 HT5 UVR 4 7.673 0.036 -1.519 33 HN UVR 4 HN UVR 4 9.790 0.654 -2.533 34 HA UVR 4 HA UVR 4 8.552 2.647 -4.204 35 HB UVR 4 HB UVR 4 7.786 0.416 -5.421 36 HG1 UVR 4 HG1 UVR 4 10.033 -0.584 -4.036 37 HG21 UVR 4 HG21 UVR 4 9.684 0.347 -6.766 38 HG22 UVR 4 HG22 UVR 4 10.743 0.871 -5.457 39 HG23 UVR 4 HG23 UVR 4 9.614 2.011 -6.188 Start of MODEL 20 1 HA UVR 1 HA UVR 1 4.913 -0.706 -0.410 2 HB1 UVR 1 HB1 UVR 1 3.350 1.516 -1.136 3 HB2 UVR 1 HB2 UVR 1 3.678 1.740 0.579 4 HD1 UVR 1 HD1 UVR 1 3.552 -0.737 1.838 5 HD2 UVR 1 HD2 UVR 1 1.307 0.578 -1.530 6 HE1 UVR 1 HE1 UVR 1 1.782 -2.354 2.392 7 HE2 UVR 1 HE2 UVR 1 -0.468 -1.035 -0.981 8 HZ UVR 1 HZ UVR 1 -0.232 -2.503 0.982 9 H TRP 2 HN TRP 2 7.098 -0.810 0.438 10 HA TRP 2 HA TRP 2 7.681 1.083 2.568 11 HB2 TRP 2 HB2 TRP 2 7.343 -1.103 3.519 12 HB3 TRP 2 HB1 TRP 2 8.378 -1.845 2.302 13 HD1 TRP 2 HD1 TRP 2 10.850 -2.177 2.961 14 HE1 TRP 2 HE1 TRP 2 12.339 -1.396 4.910 15 HE3 TRP 2 HE3 TRP 2 7.607 1.071 5.199 16 HZ2 TRP 2 HZ2 TRP 2 12.160 0.370 7.108 17 HZ3 TRP 2 HZ3 TRP 2 8.340 2.269 7.222 18 HH2 TRP 2 HH2 TRP 2 10.571 1.923 8.155 19 H LYS 3 HN LYS 3 8.293 2.037 0.331 20 HA LYS 3 HA LYS 3 10.629 3.066 -0.078 21 HB2 LYS 3 HB2 LYS 3 10.922 0.141 -0.735 22 HB3 LYS 3 HB1 LYS 3 11.753 1.312 -1.749 23 HG2 LYS 3 HG2 LYS 3 12.070 1.386 1.223 24 HG3 LYS 3 HG1 LYS 3 13.006 0.258 0.240 25 HD2 LYS 3 HD2 LYS 3 13.366 2.555 -1.146 26 HD3 LYS 3 HD1 LYS 3 13.219 3.185 0.496 27 HE2 LYS 3 HE2 LYS 3 14.888 0.998 0.778 28 HE3 LYS 3 HE1 LYS 3 15.395 1.713 -0.753 29 HZ1 LYS 3 HZ1 LYS 3 15.335 3.900 0.608 30 HZ2 LYS 3 HZ2 LYS 3 16.660 2.860 0.761 31 HZ3 LYS 3 HZ3 LYS 3 15.457 2.873 1.948 32 HT5 UVR 4 HT5 UVR 4 7.672 0.033 -1.500 33 HN UVR 4 HN UVR 4 9.810 0.657 -2.519 34 HA UVR 4 HA UVR 4 8.552 2.618 -4.209 35 HB UVR 4 HB UVR 4 7.802 0.375 -5.404 36 HG1 UVR 4 HG1 UVR 4 10.037 -0.614 -3.992 37 HG21 UVR 4 HG21 UVR 4 9.573 0.454 -6.814 38 HG22 UVR 4 HG22 UVR 4 10.751 0.607 -5.510 39 HG23 UVR 4 HG23 UVR 4 9.790 2.003 -6.000 Start of MODEL 21 1 HA UVR 1 HA UVR 1 4.948 -0.711 -0.453 2 HB1 UVR 1 HB1 UVR 1 3.039 0.775 -1.105 3 HB2 UVR 1 HB2 UVR 1 3.743 2.055 -0.120 4 HD1 UVR 1 HD1 UVR 1 3.366 -1.584 0.558 5 HD2 UVR 1 HD2 UVR 1 2.305 2.389 1.652 6 HE1 UVR 1 HE1 UVR 1 2.179 -2.450 2.531 7 HE2 UVR 1 HE2 UVR 1 1.116 1.530 3.628 8 HZ UVR 1 HZ UVR 1 1.052 -0.892 4.070 9 H TRP 2 HN TRP 2 7.158 -0.782 0.413 10 HA TRP 2 HA TRP 2 7.619 1.044 2.630 11 HB2 TRP 2 HB2 TRP 2 8.130 -1.873 2.282 12 HB3 TRP 2 HB1 TRP 2 9.230 -0.953 3.305 13 HD1 TRP 2 HD1 TRP 2 8.071 0.301 5.473 14 HE1 TRP 2 HE1 TRP 2 6.069 -0.442 6.912 15 HE3 TRP 2 HE3 TRP 2 5.964 -3.070 2.257 16 HZ2 TRP 2 HZ2 TRP 2 3.888 -2.220 6.710 17 HZ3 TRP 2 HZ3 TRP 2 3.921 -4.251 2.958 18 HH2 TRP 2 HH2 TRP 2 2.906 -3.834 5.139 19 H LYS 3 HN LYS 3 8.230 1.762 0.116 20 HA LYS 3 HA LYS 3 10.591 3.003 -0.041 21 HB2 LYS 3 HB2 LYS 3 11.591 0.590 0.131 22 HB3 LYS 3 HB1 LYS 3 11.030 0.391 -1.518 23 HG2 LYS 3 HG2 LYS 3 13.045 2.380 -0.506 24 HG3 LYS 3 HG1 LYS 3 13.337 0.996 -1.558 25 HD2 LYS 3 HD2 LYS 3 11.936 2.032 -3.290 26 HD3 LYS 3 HD1 LYS 3 11.678 3.425 -2.236 27 HE2 LYS 3 HE2 LYS 3 14.491 2.692 -2.667 28 HE3 LYS 3 HE1 LYS 3 13.639 3.248 -4.106 29 HZ1 LYS 3 HZ1 LYS 3 14.494 5.175 -3.169 30 HZ2 LYS 3 HZ2 LYS 3 14.135 4.702 -1.585 31 HZ3 LYS 3 HZ3 LYS 3 12.890 5.172 -2.629 32 HT5 UVR 4 HT5 UVR 4 7.665 0.021 -1.564 33 HN UVR 4 HN UVR 4 9.780 0.661 -2.567 34 HA UVR 4 HA UVR 4 8.553 2.685 -4.206 35 HB UVR 4 HB UVR 4 7.767 0.467 -5.444 36 HG1 UVR 4 HG1 UVR 4 8.855 -1.322 -4.923 37 HG21 UVR 4 HG21 UVR 4 9.788 0.290 -6.709 38 HG22 UVR 4 HG22 UVR 4 10.706 1.096 -5.437 39 HG23 UVR 4 HG23 UVR 4 9.490 1.989 -6.348 Start of MODEL 22 1 HA UVR 1 HA UVR 1 4.933 -0.717 -0.418 2 HB1 UVR 1 HB1 UVR 1 3.436 1.671 -1.037 3 HB2 UVR 1 HB2 UVR 1 3.600 1.525 0.710 4 HD1 UVR 1 HD1 UVR 1 3.458 -1.266 1.260 5 HD2 UVR 1 HD2 UVR 1 1.338 0.984 -1.665 6 HE1 UVR 1 HE1 UVR 1 1.650 -2.934 1.293 7 HE2 UVR 1 HE2 UVR 1 -0.475 -0.680 -1.637 8 HZ UVR 1 HZ UVR 1 -0.320 -2.643 -0.156 9 H TRP 2 HN TRP 2 7.109 -0.807 0.442 10 HA TRP 2 HA TRP 2 7.671 1.092 2.576 11 HB2 TRP 2 HB2 TRP 2 8.137 -1.857 2.337 12 HB3 TRP 2 HB1 TRP 2 9.220 -0.899 3.340 13 HD1 TRP 2 HD1 TRP 2 5.864 -2.553 3.371 14 HE1 TRP 2 HE1 TRP 2 4.689 -2.104 5.616 15 HE3 TRP 2 HE3 TRP 2 8.975 1.065 5.210 16 HZ2 TRP 2 HZ2 TRP 2 5.034 -0.437 7.868 17 HZ3 TRP 2 HZ3 TRP 2 8.482 2.035 7.415 18 HH2 TRP 2 HH2 TRP 2 6.551 1.299 8.717 19 H LYS 3 HN LYS 3 8.286 2.013 0.307 20 HA LYS 3 HA LYS 3 10.641 3.044 -0.078 21 HB2 LYS 3 HB2 LYS 3 10.908 0.116 -0.715 22 HB3 LYS 3 HB1 LYS 3 11.732 1.264 -1.760 23 HG2 LYS 3 HG2 LYS 3 12.138 1.627 1.138 24 HG3 LYS 3 HG1 LYS 3 12.842 0.176 0.423 25 HD2 LYS 3 HD2 LYS 3 14.572 1.520 -0.072 26 HD3 LYS 3 HD1 LYS 3 13.547 2.072 -1.398 27 HE2 LYS 3 HE2 LYS 3 12.631 3.781 0.272 28 HE3 LYS 3 HE1 LYS 3 14.024 3.364 1.269 29 HZ1 LYS 3 HZ1 LYS 3 15.366 3.859 -0.835 30 HZ2 LYS 3 HZ2 LYS 3 14.744 5.170 0.034 31 HZ3 LYS 3 HZ3 LYS 3 13.977 4.656 -1.383 32 HT5 UVR 4 HT5 UVR 4 7.680 0.050 -1.503 33 HN UVR 4 HN UVR 4 9.809 0.658 -2.540 34 HA UVR 4 HA UVR 4 8.544 2.647 -4.199 35 HB UVR 4 HB UVR 4 7.759 0.331 -5.349 36 HG1 UVR 4 HG1 UVR 4 10.191 -0.433 -4.127 37 HG21 UVR 4 HG21 UVR 4 10.568 0.530 -5.933 38 HG22 UVR 4 HG22 UVR 4 9.810 2.123 -5.887 39 HG23 UVR 4 HG23 UVR 4 9.173 0.873 -6.957 Start of MODEL 23 1 HA UVR 1 HA UVR 1 4.917 -0.706 -0.413 2 HB1 UVR 1 HB1 UVR 1 3.446 1.695 -1.036 3 HB2 UVR 1 HB2 UVR 1 3.621 1.567 0.709 4 HD1 UVR 1 HD1 UVR 1 3.297 -1.049 1.494 5 HD2 UVR 1 HD2 UVR 1 1.475 0.867 -1.840 6 HE1 UVR 1 HE1 UVR 1 1.460 -2.684 1.565 7 HE2 UVR 1 HE2 UVR 1 -0.366 -0.764 -1.775 8 HZ UVR 1 HZ UVR 1 -0.376 -2.541 -0.071 9 H TRP 2 HN TRP 2 7.102 -0.813 0.442 10 HA TRP 2 HA TRP 2 7.677 1.077 2.579 11 HB2 TRP 2 HB2 TRP 2 7.348 -1.584 2.894 12 HB3 TRP 2 HB1 TRP 2 9.070 -1.540 2.529 13 HD1 TRP 2 HD1 TRP 2 10.613 -0.036 4.251 14 HE1 TRP 2 HE1 TRP 2 10.312 0.387 6.772 15 HE3 TRP 2 HE3 TRP 2 5.685 -1.318 4.705 16 HZ2 TRP 2 HZ2 TRP 2 8.257 0.200 8.699 17 HZ3 TRP 2 HZ3 TRP 2 4.627 -1.169 6.922 18 HH2 TRP 2 HH2 TRP 2 5.888 -0.425 8.876 19 H LYS 3 HN LYS 3 8.281 2.011 0.310 20 HA LYS 3 HA LYS 3 10.626 3.057 -0.076 21 HB2 LYS 3 HB2 LYS 3 10.918 0.132 -0.715 22 HB3 LYS 3 HB1 LYS 3 11.730 1.288 -1.760 23 HG2 LYS 3 HG2 LYS 3 12.133 1.657 1.136 24 HG3 LYS 3 HG1 LYS 3 12.850 0.211 0.424 25 HD2 LYS 3 HD2 LYS 3 13.853 1.726 -1.332 26 HD3 LYS 3 HD1 LYS 3 13.332 3.085 -0.335 27 HE2 LYS 3 HE2 LYS 3 14.856 2.638 1.313 28 HE3 LYS 3 HE1 LYS 3 14.900 0.913 0.954 29 HZ1 LYS 3 HZ1 LYS 3 16.458 3.083 -0.181 30 HZ2 LYS 3 HZ2 LYS 3 15.937 1.908 -1.282 31 HZ3 LYS 3 HZ3 LYS 3 16.872 1.459 0.055 32 HT5 UVR 4 HT5 UVR 4 7.681 0.051 -1.496 33 HN UVR 4 HN UVR 4 9.816 0.660 -2.534 34 HA UVR 4 HA UVR 4 8.551 2.629 -4.211 35 HB UVR 4 HB UVR 4 7.805 0.388 -5.415 36 HG1 UVR 4 HG1 UVR 4 8.354 -1.222 -4.154 37 HG21 UVR 4 HG21 UVR 4 10.461 0.120 -6.022 38 HG22 UVR 4 HG22 UVR 4 10.338 1.801 -5.504 39 HG23 UVR 4 HG23 UVR 4 9.320 1.205 -6.816 Start of MODEL 24 1 HA UVR 1 HA UVR 1 4.920 -0.707 -0.418 2 HB1 UVR 1 HB1 UVR 1 3.608 1.943 -0.775 3 HB2 UVR 1 HB2 UVR 1 3.479 1.216 0.823 4 HD1 UVR 1 HD1 UVR 1 3.460 -0.357 -2.550 5 HD2 UVR 1 HD2 UVR 1 1.308 0.469 1.028 6 HE1 UVR 1 HE1 UVR 1 1.608 -1.770 -3.342 7 HE2 UVR 1 HE2 UVR 1 -0.548 -0.943 0.243 8 HZ UVR 1 HZ UVR 1 -0.399 -2.065 -1.945 9 H TRP 2 HN TRP 2 7.112 -0.805 0.436 10 HA TRP 2 HA TRP 2 7.668 1.076 2.584 11 HB2 TRP 2 HB2 TRP 2 7.419 -1.671 2.755 12 HB3 TRP 2 HB1 TRP 2 9.162 -1.443 2.647 13 HD1 TRP 2 HD1 TRP 2 6.178 -0.687 4.925 14 HE1 TRP 2 HE1 TRP 2 7.066 -0.064 7.260 15 HE3 TRP 2 HE3 TRP 2 11.176 -0.477 3.865 16 HZ2 TRP 2 HZ2 TRP 2 9.554 0.449 8.489 17 HZ3 TRP 2 HZ3 TRP 2 12.743 0.087 5.677 18 HH2 TRP 2 HH2 TRP 2 11.947 0.540 7.941 19 H LYS 3 HN LYS 3 8.273 1.984 0.287 20 HA LYS 3 HA LYS 3 10.624 3.049 -0.072 21 HB2 LYS 3 HB2 LYS 3 10.940 0.127 -0.640 22 HB3 LYS 3 HB1 LYS 3 11.672 1.232 -1.794 23 HG2 LYS 3 HG2 LYS 3 12.213 1.218 1.169 24 HG3 LYS 3 HG1 LYS 3 13.243 0.485 -0.062 25 HD2 LYS 3 HD2 LYS 3 14.227 2.440 -0.458 26 HD3 LYS 3 HD1 LYS 3 12.667 3.196 -0.789 27 HE2 LYS 3 HE2 LYS 3 12.548 4.136 1.253 28 HE3 LYS 3 HE1 LYS 3 13.240 2.726 2.053 29 HZ1 LYS 3 HZ1 LYS 3 14.912 4.525 0.414 30 HZ2 LYS 3 HZ2 LYS 3 15.393 3.445 1.624 31 HZ3 LYS 3 HZ3 LYS 3 14.587 4.874 2.038 32 HT5 UVR 4 HT5 UVR 4 7.681 0.045 -1.505 33 HN UVR 4 HN UVR 4 9.814 0.660 -2.539 34 HA UVR 4 HA UVR 4 8.551 2.635 -4.210 35 HB UVR 4 HB UVR 4 7.796 0.397 -5.416 36 HG1 UVR 4 HG1 UVR 4 8.403 -0.990 -3.737 37 HG21 UVR 4 HG21 UVR 4 9.726 2.023 -6.068 38 HG22 UVR 4 HG22 UVR 4 9.607 0.428 -6.810 39 HG23 UVR 4 HG23 UVR 4 10.751 0.706 -5.498 Start of MODEL 25 1 HA UVR 1 HA UVR 1 4.908 -0.704 -0.409 2 HB1 UVR 1 HB1 UVR 1 3.751 2.099 -0.226 3 HB2 UVR 1 HB2 UVR 1 3.219 0.715 0.723 4 HD1 UVR 1 HD1 UVR 1 2.824 -1.442 -0.972 5 HD2 UVR 1 HD2 UVR 1 2.274 2.680 -1.870 6 HE1 UVR 1 HE1 UVR 1 1.224 -2.046 -2.740 7 HE2 UVR 1 HE2 UVR 1 0.671 2.084 -3.640 8 HZ UVR 1 HZ UVR 1 0.144 -0.282 -4.076 9 H TRP 2 HN TRP 2 7.099 -0.808 0.433 10 HA TRP 2 HA TRP 2 7.682 1.078 2.571 11 HB2 TRP 2 HB2 TRP 2 7.344 -1.114 3.510 12 HB3 TRP 2 HB1 TRP 2 8.374 -1.850 2.289 13 HD1 TRP 2 HD1 TRP 2 8.665 0.535 5.320 14 HE1 TRP 2 HE1 TRP 2 11.004 0.232 6.352 15 HE3 TRP 2 HE3 TRP 2 10.632 -2.732 1.919 16 HZ2 TRP 2 HZ2 TRP 2 13.372 -1.205 5.795 17 HZ3 TRP 2 HZ3 TRP 2 12.939 -3.525 2.239 18 HH2 TRP 2 HH2 TRP 2 14.280 -2.776 4.138 19 H LYS 3 HN LYS 3 8.293 2.037 0.331 20 HA LYS 3 HA LYS 3 10.625 3.071 -0.077 21 HB2 LYS 3 HB2 LYS 3 11.937 1.035 0.145 22 HB3 LYS 3 HB1 LYS 3 10.905 0.185 -0.996 23 HG2 LYS 3 HG2 LYS 3 13.022 0.756 -2.019 24 HG3 LYS 3 HG1 LYS 3 11.706 1.636 -2.798 25 HD2 LYS 3 HD2 LYS 3 13.110 3.391 -2.523 26 HD3 LYS 3 HD1 LYS 3 12.389 3.422 -0.912 27 HE2 LYS 3 HE2 LYS 3 14.724 1.647 -1.297 28 HE3 LYS 3 HE1 LYS 3 15.034 3.382 -1.335 29 HZ1 LYS 3 HZ1 LYS 3 15.183 3.087 0.878 30 HZ2 LYS 3 HZ2 LYS 3 14.230 1.690 0.885 31 HZ3 LYS 3 HZ3 LYS 3 13.496 3.212 0.822 32 HT5 UVR 4 HT5 UVR 4 7.675 0.037 -1.496 33 HN UVR 4 HN UVR 4 9.810 0.656 -2.519 34 HA UVR 4 HA UVR 4 8.552 2.615 -4.210 35 HB UVR 4 HB UVR 4 7.804 0.377 -5.408 36 HG1 UVR 4 HG1 UVR 4 10.024 -0.630 -3.989 37 HG21 UVR 4 HG21 UVR 4 9.447 0.696 -6.861 38 HG22 UVR 4 HG22 UVR 4 10.689 0.356 -5.656 39 HG23 UVR 4 HG23 UVR 4 10.004 1.976 -5.784 Start of MODEL 26 1 HA UVR 1 HA UVR 1 4.906 -0.705 -0.405 2 HB1 UVR 1 HB1 UVR 1 3.435 1.686 -1.041 3 HB2 UVR 1 HB2 UVR 1 3.632 1.594 0.705 4 HD1 UVR 1 HD1 UVR 1 3.474 -1.209 1.308 5 HD2 UVR 1 HD2 UVR 1 1.289 1.053 -1.559 6 HE1 UVR 1 HE1 UVR 1 1.631 -2.835 1.435 7 HE2 UVR 1 HE2 UVR 1 -0.557 -0.568 -1.437 8 HZ UVR 1 HZ UVR 1 -0.388 -2.515 0.062 9 H TRP 2 HN TRP 2 7.094 -0.817 0.441 10 HA TRP 2 HA TRP 2 7.680 1.079 2.568 11 HB2 TRP 2 HB2 TRP 2 7.319 -1.172 3.441 12 HB3 TRP 2 HB1 TRP 2 8.488 -1.822 2.297 13 HD1 TRP 2 HD1 TRP 2 8.364 0.474 5.402 14 HE1 TRP 2 HE1 TRP 2 10.646 0.344 6.585 15 HE3 TRP 2 HE3 TRP 2 10.860 -2.447 2.031 16 HZ2 TRP 2 HZ2 TRP 2 13.171 -0.842 6.148 17 HZ3 TRP 2 HZ3 TRP 2 13.205 -3.035 2.488 18 HH2 TRP 2 HH2 TRP 2 14.336 -2.248 4.504 19 H LYS 3 HN LYS 3 8.291 2.032 0.327 20 HA LYS 3 HA LYS 3 10.617 3.075 -0.080 21 HB2 LYS 3 HB2 LYS 3 10.950 0.150 -0.701 22 HB3 LYS 3 HB1 LYS 3 11.731 1.304 -1.768 23 HG2 LYS 3 HG2 LYS 3 12.312 0.674 1.089 24 HG3 LYS 3 HG1 LYS 3 13.410 0.807 -0.280 25 HD2 LYS 3 HD2 LYS 3 12.044 3.069 1.178 26 HD3 LYS 3 HD1 LYS 3 13.761 2.668 1.210 27 HE2 LYS 3 HE2 LYS 3 14.148 3.548 -0.856 28 HE3 LYS 3 HE1 LYS 3 12.527 3.178 -1.440 29 HZ1 LYS 3 HZ1 LYS 3 13.334 5.413 0.333 30 HZ2 LYS 3 HZ2 LYS 3 11.720 4.991 0.048 31 HZ3 LYS 3 HZ3 LYS 3 12.695 5.516 -1.231 32 HT5 UVR 4 HT5 UVR 4 7.680 0.057 -1.483 33 HN UVR 4 HN UVR 4 9.816 0.657 -2.523 34 HA UVR 4 HA UVR 4 8.549 2.621 -4.204 35 HB UVR 4 HB UVR 4 7.793 0.366 -5.394 36 HG1 UVR 4 HG1 UVR 4 10.077 -0.583 -4.035 37 HG21 UVR 4 HG21 UVR 4 10.209 0.079 -6.321 38 HG22 UVR 4 HG22 UVR 4 10.511 1.571 -5.430 39 HG23 UVR 4 HG23 UVR 4 9.275 1.529 -6.687 Start of MODEL 27 1 HA UVR 1 HA UVR 1 4.915 -0.706 -0.413 2 HB1 UVR 1 HB1 UVR 1 3.668 2.026 -0.616 3 HB2 UVR 1 HB2 UVR 1 3.399 1.053 0.827 4 HD1 UVR 1 HD1 UVR 1 3.641 -0.011 -2.726 5 HD2 UVR 1 HD2 UVR 1 1.179 0.411 0.719 6 HE1 UVR 1 HE1 UVR 1 1.832 -1.216 -3.877 7 HE2 UVR 1 HE2 UVR 1 -0.634 -0.795 -0.424 8 HZ UVR 1 HZ UVR 1 -0.310 -1.611 -2.726 9 H TRP 2 HN TRP 2 7.104 -0.809 0.438 10 HA TRP 2 HA TRP 2 7.677 1.078 2.579 11 HB2 TRP 2 HB2 TRP 2 7.375 -1.622 2.835 12 HB3 TRP 2 HB1 TRP 2 9.112 -1.502 2.572 13 HD1 TRP 2 HD1 TRP 2 10.567 -0.313 4.475 14 HE1 TRP 2 HE1 TRP 2 10.074 0.201 6.948 15 HE3 TRP 2 HE3 TRP 2 5.494 -0.953 4.441 16 HZ2 TRP 2 HZ2 TRP 2 7.831 0.319 8.659 17 HZ3 TRP 2 HZ3 TRP 2 4.250 -0.621 6.538 18 HH2 TRP 2 HH2 TRP 2 5.395 0.001 8.602 19 H LYS 3 HN LYS 3 8.282 2.014 0.312 20 HA LYS 3 HA LYS 3 10.626 3.058 -0.075 21 HB2 LYS 3 HB2 LYS 3 11.928 1.017 0.141 22 HB3 LYS 3 HB1 LYS 3 10.891 0.172 -0.999 23 HG2 LYS 3 HG2 LYS 3 12.457 0.641 -2.510 24 HG3 LYS 3 HG1 LYS 3 11.806 2.281 -2.489 25 HD2 LYS 3 HD2 LYS 3 13.739 3.051 -1.706 26 HD3 LYS 3 HD1 LYS 3 13.598 2.003 -0.294 27 HE2 LYS 3 HE2 LYS 3 15.692 1.620 -1.508 28 HE3 LYS 3 HE1 LYS 3 14.664 0.188 -1.508 29 HZ1 LYS 3 HZ1 LYS 3 14.213 0.400 -3.729 30 HZ2 LYS 3 HZ2 LYS 3 15.798 0.987 -3.688 31 HZ3 LYS 3 HZ3 LYS 3 14.498 2.067 -3.759 32 HT5 UVR 4 HT5 UVR 4 7.679 0.042 -1.502 33 HN UVR 4 HN UVR 4 9.815 0.659 -2.534 34 HA UVR 4 HA UVR 4 8.550 2.630 -4.209 35 HB UVR 4 HB UVR 4 7.796 0.389 -5.412 36 HG1 UVR 4 HG1 UVR 4 10.044 -0.599 -4.020 37 HG21 UVR 4 HG21 UVR 4 9.983 2.013 -5.796 38 HG22 UVR 4 HG22 UVR 4 9.414 0.745 -6.883 39 HG23 UVR 4 HG23 UVR 4 10.675 0.393 -5.702 Start of MODEL 28 1 HA UVR 1 HA UVR 1 4.912 -0.704 -0.413 2 HB1 UVR 1 HB1 UVR 1 3.210 1.215 -1.198 3 HB2 UVR 1 HB2 UVR 1 3.760 1.962 0.299 4 HD1 UVR 1 HD1 UVR 1 4.099 -0.385 2.038 5 HD2 UVR 1 HD2 UVR 1 1.031 0.562 -0.756 6 HE1 UVR 1 HE1 UVR 1 2.515 -1.766 3.316 7 HE2 UVR 1 HE2 UVR 1 -0.559 -0.818 0.517 8 HZ UVR 1 HZ UVR 1 0.182 -1.983 2.557 9 H TRP 2 HN TRP 2 7.105 -0.810 0.438 10 HA TRP 2 HA TRP 2 7.676 1.075 2.580 11 HB2 TRP 2 HB2 TRP 2 7.284 -1.297 3.296 12 HB3 TRP 2 HB1 TRP 2 8.672 -1.768 2.321 13 HD1 TRP 2 HD1 TRP 2 11.096 -1.156 3.254 14 HE1 TRP 2 HE1 TRP 2 11.925 -0.484 5.596 15 HE3 TRP 2 HE3 TRP 2 6.605 0.008 5.401 16 HZ2 TRP 2 HZ2 TRP 2 10.821 0.419 8.032 17 HZ3 TRP 2 HZ3 TRP 2 6.579 0.768 7.741 18 HH2 TRP 2 HH2 TRP 2 8.644 0.968 9.028 19 H LYS 3 HN LYS 3 8.280 2.008 0.309 20 HA LYS 3 HA LYS 3 10.623 3.058 -0.075 21 HB2 LYS 3 HB2 LYS 3 10.922 0.133 -0.706 22 HB3 LYS 3 HB1 LYS 3 11.725 1.286 -1.762 23 HG2 LYS 3 HG2 LYS 3 12.101 1.380 1.207 24 HG3 LYS 3 HG1 LYS 3 13.050 0.296 0.190 25 HD2 LYS 3 HD2 LYS 3 14.139 2.030 -0.873 26 HD3 LYS 3 HD1 LYS 3 12.847 3.183 -0.539 27 HE2 LYS 3 HE2 LYS 3 14.244 2.059 1.807 28 HE3 LYS 3 HE1 LYS 3 15.184 3.146 0.786 29 HZ1 LYS 3 HZ1 LYS 3 13.765 4.081 2.730 30 HZ2 LYS 3 HZ2 LYS 3 12.486 3.946 1.632 31 HZ3 LYS 3 HZ3 LYS 3 13.823 4.912 1.257 32 HT5 UVR 4 HT5 UVR 4 7.680 0.044 -1.500 33 HN UVR 4 HN UVR 4 9.816 0.660 -2.534 34 HA UVR 4 HA UVR 4 8.551 2.627 -4.212 35 HB UVR 4 HB UVR 4 7.804 0.387 -5.414 36 HG1 UVR 4 HG1 UVR 4 8.379 -1.270 -4.265 37 HG21 UVR 4 HG21 UVR 4 10.009 1.999 -5.778 38 HG22 UVR 4 HG22 UVR 4 9.432 0.742 -6.873 39 HG23 UVR 4 HG23 UVR 4 10.682 0.371 -5.686