*HEADER DE NOVO PROTEIN 21-AUG-08 SMS20038 *TITLE CYCLIC PSEUDOTETRAPEPTIDE L-PHE-D-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: 14FDWKT, 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 18 *AUTHOR J.M.BEIERLE assign,,(resid,1,and name,HB#,),,(resid,1,and name,HB#,),,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,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,3,and name,HB#,),,(resid,3,and name,HA,),,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,4,and name,HN,),,(resid,4,and name,HT5,),,2.7,1.1,0.0 assign,,(resid,4,and name,HB,),,(resid,4,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,4,and name,HN,),,(resid,3,and name,HN,),,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,HA,),,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,3,and name,HB#,),,(resid,3,and name,HN,),,3.5,1.9,0.0 assign,,(resid,2,and name,HA,),,(resid,2,and name,HE3,),,3.5,1.9,0.0 assign,,(resid,2,and name,HA,),,(resid,2,and name,HD1,),,3.5,1.9,0.0 assign,,(resid,3,and name,HB#,),,(resid,4,and name,HN,),,3.5,1.9,0.0 assign,,(resid,3,and name,HB#,),,(resid,4,and name,HN,),,3.5,1.9,0.0 assign,,(resid,2,and name,HD1,),,(resid,2,and name,HE1,),,3.5,1.9,0.0 assign,,(resid,2,and name,HA,),,(resid,2,and name,HN,),,3.5,1.9,0.0 assign,,(resid,4,and name,HG2#,),,(resid,4,and name,HA,),,3.5,1.9,0.0 assign,,(resid,2,and name,HA,),,(resid,4,and name,HT5,),,3.5,1.9,0.0 assign,,(resid,2,and name,HB#,),,(resid,2,and name,HN,),,3.5,1.9,0.0 assign,,(resid,1,and name,HA,),,(resid,1,and name,HD#,),,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,HB#,),,(resid,3,and name,HN,),,3.5,1.9,0.0 assign,,(resid,2,and name,HB#,),,(resid,2,and name,HN,),,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,1,and name,HA,),,(resid,4,and name,HT5,),,3.5,1.9,0.0 assign,,(resid,4,and name,HT5,),,(resid,3,and name,HN,),,3.5,1.9,0.0 assign,,(resid,1,and name,HB#,),,(resid,1,and name,HD#,),,3.5,1.9,0.0 assign,,(resid,1,and name,HB#,),,(resid,1,and name,HD#,),,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,1,and name,HB#,),,(resid,4,and name,HT5,),,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,4,and name,HB,),,(resid,4,and name,HT5,),,3.5,1.9,0.0 assign,,(resid,3,and name,HB#,),,(resid,3,and name,HN,),,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,HE#,),,3.5,1.9,0.0 assign,,(resid,1,and name,HB#,),,(resid,4,and name,HT5,),,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,2,and name,HZ2,),,(resid,2,and name,HE1,),,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,4,and name,HT5,),,(resid,2,and name,HN,),,4.5,2.9,0.0 assign,,(resid,4,and name,HG2#,),,(resid,4,and name,HN,),,4.5,2.9,0.0 assign,,(resid,3,and name,HG#,),,(resid,3,and name,HZ#,),,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 4.060 1.168 0.435 2 HB1 UVR 1 HB1 UVR 1 4.304 -1.230 -1.277 3 HB2 UVR 1 HB2 UVR 1 3.884 0.242 -2.145 4 HD1 UVR 1 HD1 UVR 1 1.649 0.097 -2.681 5 HD2 UVR 1 HD2 UVR 1 2.912 -0.939 1.249 6 HE1 UVR 1 HE1 UVR 1 -0.700 -0.161 -1.999 7 HE2 UVR 1 HE2 UVR 1 0.565 -1.200 1.938 8 HZ UVR 1 HZ UVR 1 -1.245 -0.812 0.313 9 H DTR 2 HN DTR 2 6.692 1.193 1.123 10 HA DTR 2 HA DTR 2 7.676 -1.449 1.784 11 HB2 DTR 2 HB2 DTR 2 7.912 0.160 4.153 12 HB3 DTR 2 HB1 DTR 2 6.211 0.058 3.704 13 HD1 DTR 2 HD1 DTR 2 9.076 -2.027 5.026 14 HE1 DTR 2 HE1 DTR 2 8.182 -4.335 5.746 15 HZ2 DTR 2 HZ2 DTR 2 5.781 -5.813 5.510 16 HH2 DTR 2 HH2 DTR 2 3.526 -5.606 4.556 17 HZ3 DTR 2 HZ3 DTR 2 2.835 -3.582 3.375 18 HE3 DTR 2 HE3 DTR 2 4.379 -1.682 3.097 19 H LYS 3 HN LYS 3 9.282 -0.790 0.274 20 HA LYS 3 HA LYS 3 11.300 1.067 1.299 21 HB2 LYS 3 HB2 LYS 3 11.129 -0.869 -0.998 22 HB3 LYS 3 HB1 LYS 3 12.245 0.483 -1.132 23 HG2 LYS 3 HG2 LYS 3 13.605 -1.141 -0.264 24 HG3 LYS 3 HG1 LYS 3 13.065 -0.329 1.206 25 HD2 LYS 3 HD2 LYS 3 11.111 -2.196 0.863 26 HD3 LYS 3 HD1 LYS 3 12.525 -3.048 0.241 27 HE2 LYS 3 HE2 LYS 3 13.702 -2.326 2.378 28 HE3 LYS 3 HE1 LYS 3 12.107 -1.873 2.977 29 HZ1 LYS 3 HZ1 LYS 3 11.542 -4.300 2.217 30 HZ2 LYS 3 HZ2 LYS 3 12.244 -4.003 3.728 31 HZ3 LYS 3 HZ3 LYS 3 13.204 -4.535 2.442 32 HT5 UVR 4 HT5 UVR 4 7.338 0.082 -1.388 33 HN UVR 4 HN UVR 4 9.648 0.557 -1.772 34 HA UVR 4 HA UVR 4 9.233 3.388 -2.177 35 HB UVR 4 HB UVR 4 8.271 1.275 -4.015 36 HG1 UVR 4 HG1 UVR 4 10.414 0.723 -3.716 37 HG21 UVR 4 HG21 UVR 4 7.652 3.118 -5.103 38 HG22 UVR 4 HG22 UVR 4 9.349 3.196 -5.576 39 HG23 UVR 4 HG23 UVR 4 8.773 4.136 -4.199 Start of MODEL 2 1 HA UVR 1 HA UVR 1 4.059 1.168 0.434 2 HB1 UVR 1 HB1 UVR 1 4.471 -1.065 -1.551 3 HB2 UVR 1 HB2 UVR 1 3.580 0.383 -2.006 4 HD1 UVR 1 HD1 UVR 1 3.390 -2.810 -0.469 5 HD2 UVR 1 HD2 UVR 1 1.586 1.043 -0.540 6 HE1 UVR 1 HE1 UVR 1 1.348 -3.753 0.526 7 HE2 UVR 1 HE2 UVR 1 -0.462 0.107 0.456 8 HZ UVR 1 HZ UVR 1 -0.582 -2.294 0.990 9 H DTR 2 HN DTR 2 6.693 1.193 1.122 10 HA DTR 2 HA DTR 2 7.675 -1.450 1.784 11 HB2 DTR 2 HB2 DTR 2 7.924 0.137 4.158 12 HB3 DTR 2 HB1 DTR 2 6.221 0.082 3.706 13 HD1 DTR 2 HD1 DTR 2 9.022 -2.077 5.039 14 HE1 DTR 2 HE1 DTR 2 8.069 -4.369 5.734 15 HZ2 DTR 2 HZ2 DTR 2 5.640 -5.794 5.461 16 HH2 DTR 2 HH2 DTR 2 3.402 -5.533 4.480 17 HZ3 DTR 2 HZ3 DTR 2 2.769 -3.488 3.304 18 HE3 DTR 2 HE3 DTR 2 4.357 -1.620 3.055 19 H LYS 3 HN LYS 3 9.280 -0.786 0.271 20 HA LYS 3 HA LYS 3 11.298 1.068 1.300 21 HB2 LYS 3 HB2 LYS 3 11.153 -0.608 -1.236 22 HB3 LYS 3 HB1 LYS 3 12.485 0.476 -0.862 23 HG2 LYS 3 HG2 LYS 3 13.424 -1.376 -0.020 24 HG3 LYS 3 HG1 LYS 3 12.424 -1.012 1.387 25 HD2 LYS 3 HD2 LYS 3 10.763 -2.568 0.720 26 HD3 LYS 3 HD1 LYS 3 11.480 -2.751 -0.882 27 HE2 LYS 3 HE2 LYS 3 12.709 -3.621 1.732 28 HE3 LYS 3 HE1 LYS 3 11.979 -4.678 0.525 29 HZ1 LYS 3 HZ1 LYS 3 14.615 -3.657 0.633 30 HZ2 LYS 3 HZ2 LYS 3 13.877 -3.169 -0.808 31 HZ3 LYS 3 HZ3 LYS 3 13.964 -4.811 -0.419 32 HT5 UVR 4 HT5 UVR 4 7.338 0.082 -1.388 33 HN UVR 4 HN UVR 4 9.643 0.556 -1.769 34 HA UVR 4 HA UVR 4 9.233 3.388 -2.177 35 HB UVR 4 HB UVR 4 8.272 1.274 -4.015 36 HG1 UVR 4 HG1 UVR 4 10.464 0.788 -3.619 37 HG21 UVR 4 HG21 UVR 4 9.093 3.015 -5.715 38 HG22 UVR 4 HG22 UVR 4 9.091 4.112 -4.335 39 HG23 UVR 4 HG23 UVR 4 7.598 3.318 -4.832 Start of MODEL 3 1 HA UVR 1 HA UVR 1 4.061 1.168 0.435 2 HB1 UVR 1 HB1 UVR 1 4.114 -1.288 -1.077 3 HB2 UVR 1 HB2 UVR 1 4.103 0.076 -2.190 4 HD1 UVR 1 HD1 UVR 1 2.111 1.112 -2.727 5 HD2 UVR 1 HD2 UVR 1 2.344 -1.250 0.806 6 HE1 UVR 1 HE1 UVR 1 -0.314 1.368 -2.400 7 HE2 UVR 1 HE2 UVR 1 -0.081 -0.999 1.138 8 HZ UVR 1 HZ UVR 1 -1.413 0.311 -0.466 9 H DTR 2 HN DTR 2 6.693 1.192 1.122 10 HA DTR 2 HA DTR 2 7.676 -1.449 1.786 11 HB2 DTR 2 HB2 DTR 2 7.907 0.170 4.153 12 HB3 DTR 2 HB1 DTR 2 6.207 0.052 3.703 13 HD1 DTR 2 HD1 DTR 2 9.092 -2.010 5.024 14 HE1 DTR 2 HE1 DTR 2 8.213 -4.320 5.754 15 HZ2 DTR 2 HZ2 DTR 2 5.822 -5.815 5.532 16 HH2 DTR 2 HH2 DTR 2 3.561 -5.624 4.586 17 HZ3 DTR 2 HZ3 DTR 2 2.853 -3.608 3.402 18 HE3 DTR 2 HE3 DTR 2 4.385 -1.700 3.111 19 H LYS 3 HN LYS 3 9.280 -0.788 0.273 20 HA LYS 3 HA LYS 3 11.299 1.066 1.299 21 HB2 LYS 3 HB2 LYS 3 11.337 -1.172 -0.471 22 HB3 LYS 3 HB1 LYS 3 11.741 0.238 -1.442 23 HG2 LYS 3 HG2 LYS 3 13.722 -0.892 -0.536 24 HG3 LYS 3 HG1 LYS 3 13.579 0.775 0.026 25 HD2 LYS 3 HD2 LYS 3 12.274 -1.196 1.759 26 HD3 LYS 3 HD1 LYS 3 14.024 -1.390 1.629 27 HE2 LYS 3 HE2 LYS 3 14.413 0.427 2.866 28 HE3 LYS 3 HE1 LYS 3 13.241 1.387 1.964 29 HZ1 LYS 3 HZ1 LYS 3 11.587 -0.109 3.359 30 HZ2 LYS 3 HZ2 LYS 3 12.211 1.343 3.962 31 HZ3 LYS 3 HZ3 LYS 3 12.896 -0.130 4.432 32 HT5 UVR 4 HT5 UVR 4 7.339 0.083 -1.388 33 HN UVR 4 HN UVR 4 9.648 0.558 -1.773 34 HA UVR 4 HA UVR 4 9.233 3.388 -2.177 35 HB UVR 4 HB UVR 4 8.270 1.276 -4.015 36 HG1 UVR 4 HG1 UVR 4 10.461 0.785 -3.619 37 HG21 UVR 4 HG21 UVR 4 9.120 4.108 -4.349 38 HG22 UVR 4 HG22 UVR 4 7.600 3.341 -4.810 39 HG23 UVR 4 HG23 UVR 4 9.071 3.003 -5.723 Start of MODEL 4 1 HA UVR 1 HA UVR 1 4.062 1.170 0.435 2 HB1 UVR 1 HB1 UVR 1 4.108 -1.287 -1.072 3 HB2 UVR 1 HB2 UVR 1 4.107 0.073 -2.190 4 HD1 UVR 1 HD1 UVR 1 1.974 0.162 -3.068 5 HD2 UVR 1 HD2 UVR 1 2.480 -0.279 1.135 6 HE1 UVR 1 HE1 UVR 1 -0.451 0.431 -2.751 7 HE2 UVR 1 HE2 UVR 1 0.056 -0.012 1.459 8 HZ UVR 1 HZ UVR 1 -1.414 0.343 -0.485 9 H DTR 2 HN DTR 2 6.695 1.192 1.123 10 HA DTR 2 HA DTR 2 7.674 -1.452 1.786 11 HB2 DTR 2 HB2 DTR 2 7.964 0.057 4.173 12 HB3 DTR 2 HB1 DTR 2 6.264 0.157 3.716 13 HD1 DTR 2 HD1 DTR 2 4.825 -2.040 3.871 14 HE1 DTR 2 HE1 DTR 2 5.242 -4.343 4.950 15 HZ2 DTR 2 HZ2 DTR 2 7.438 -5.809 5.969 16 HH2 DTR 2 HH2 DTR 2 9.865 -5.589 6.291 17 HZ3 DTR 2 HZ3 DTR 2 11.049 -3.560 5.620 18 HE3 DTR 2 HE3 DTR 2 9.850 -1.668 4.591 19 H LYS 3 HN LYS 3 9.274 -0.782 0.268 20 HA LYS 3 HA LYS 3 11.297 1.067 1.299 21 HB2 LYS 3 HB2 LYS 3 11.134 -0.670 -1.189 22 HB3 LYS 3 HB1 LYS 3 12.431 0.487 -0.931 23 HG2 LYS 3 HG2 LYS 3 13.517 -1.211 0.014 24 HG3 LYS 3 HG1 LYS 3 12.462 -0.937 1.401 25 HD2 LYS 3 HD2 LYS 3 10.955 -2.509 -0.335 26 HD3 LYS 3 HD1 LYS 3 12.581 -3.189 -0.415 27 HE2 LYS 3 HE2 LYS 3 12.560 -3.151 2.123 28 HE3 LYS 3 HE1 LYS 3 10.834 -2.817 2.005 29 HZ1 LYS 3 HZ1 LYS 3 10.490 -4.879 0.888 30 HZ2 LYS 3 HZ2 LYS 3 11.389 -5.200 2.284 31 HZ3 LYS 3 HZ3 LYS 3 12.153 -5.173 0.776 32 HT5 UVR 4 HT5 UVR 4 7.341 0.083 -1.386 33 HN UVR 4 HN UVR 4 9.649 0.558 -1.773 34 HA UVR 4 HA UVR 4 9.234 3.389 -2.178 35 HB UVR 4 HB UVR 4 8.279 1.269 -4.016 36 HG1 UVR 4 HG1 UVR 4 10.904 2.303 -4.059 37 HG21 UVR 4 HG21 UVR 4 7.694 3.033 -5.213 38 HG22 UVR 4 HG22 UVR 4 9.415 3.288 -5.502 39 HG23 UVR 4 HG23 UVR 4 8.612 4.121 -4.171 Start of MODEL 5 1 HA UVR 1 HA UVR 1 4.057 1.173 0.438 2 HB1 UVR 1 HB1 UVR 1 4.498 -0.974 -1.654 3 HB2 UVR 1 HB2 UVR 1 3.457 0.419 -1.927 4 HD1 UVR 1 HD1 UVR 1 1.438 0.739 -0.501 5 HD2 UVR 1 HD2 UVR 1 3.753 -2.831 -0.412 6 HE1 UVR 1 HE1 UVR 1 -0.437 -0.446 0.563 7 HE2 UVR 1 HE2 UVR 1 1.881 -4.023 0.652 8 HZ UVR 1 HZ UVR 1 -0.218 -2.831 1.140 9 H DTR 2 HN DTR 2 6.696 1.192 1.116 10 HA DTR 2 HA DTR 2 7.675 -1.452 1.774 11 HB2 DTR 2 HB2 DTR 2 7.985 0.000 4.173 12 HB3 DTR 2 HB1 DTR 2 6.292 0.192 3.717 13 HD1 DTR 2 HD1 DTR 2 8.731 -2.321 5.082 14 HE1 DTR 2 HE1 DTR 2 7.491 -4.511 5.637 15 HZ2 DTR 2 HZ2 DTR 2 4.944 -5.650 5.164 16 HH2 DTR 2 HH2 DTR 2 2.816 -5.114 4.059 17 HZ3 DTR 2 HZ3 DTR 2 2.487 -2.979 2.918 18 HE3 DTR 2 HE3 DTR 2 4.283 -1.293 2.833 19 H LYS 3 HN LYS 3 9.282 -0.780 0.264 20 HA LYS 3 HA LYS 3 11.293 1.077 1.309 21 HB2 LYS 3 HB2 LYS 3 11.339 -0.244 -1.417 22 HB3 LYS 3 HB1 LYS 3 12.703 0.332 -0.468 23 HG2 LYS 3 HG2 LYS 3 12.726 -1.528 0.883 24 HG3 LYS 3 HG1 LYS 3 11.026 -1.897 0.585 25 HD2 LYS 3 HD2 LYS 3 11.873 -3.484 -0.775 26 HD3 LYS 3 HD1 LYS 3 12.032 -2.144 -1.913 27 HE2 LYS 3 HE2 LYS 3 14.260 -2.519 -0.012 28 HE3 LYS 3 HE1 LYS 3 14.062 -3.773 -1.235 29 HZ1 LYS 3 HZ1 LYS 3 13.889 -1.716 -2.809 30 HZ2 LYS 3 HZ2 LYS 3 15.400 -2.304 -2.330 31 HZ3 LYS 3 HZ3 LYS 3 14.745 -0.942 -1.571 32 HT5 UVR 4 HT5 UVR 4 7.325 0.078 -1.396 33 HN UVR 4 HN UVR 4 9.621 0.549 -1.749 34 HA UVR 4 HA UVR 4 9.231 3.381 -2.180 35 HB UVR 4 HB UVR 4 8.268 1.258 -4.008 36 HG1 UVR 4 HG1 UVR 4 10.911 2.249 -4.004 37 HG21 UVR 4 HG21 UVR 4 7.977 3.864 -4.261 38 HG22 UVR 4 HG22 UVR 4 8.221 2.809 -5.653 39 HG23 UVR 4 HG23 UVR 4 9.579 3.712 -4.981 Start of MODEL 6 1 HA UVR 1 HA UVR 1 4.059 1.167 0.435 2 HB1 UVR 1 HB1 UVR 1 3.402 -1.059 -0.649 3 HB2 UVR 1 HB2 UVR 1 4.519 -0.645 -1.946 4 HD1 UVR 1 HD1 UVR 1 1.238 -0.155 -0.580 5 HD2 UVR 1 HD2 UVR 1 4.113 1.435 -3.286 6 HE1 UVR 1 HE1 UVR 1 -0.532 1.147 -1.689 7 HE2 UVR 1 HE2 UVR 1 2.348 2.742 -4.398 8 HZ UVR 1 HZ UVR 1 0.022 2.598 -3.600 9 H DTR 2 HN DTR 2 6.690 1.194 1.125 10 HA DTR 2 HA DTR 2 7.678 -1.449 1.785 11 HB2 DTR 2 HB2 DTR 2 7.799 0.309 4.121 12 HB3 DTR 2 HB1 DTR 2 6.144 -0.121 3.690 13 HD1 DTR 2 HD1 DTR 2 5.343 -2.507 4.288 14 HE1 DTR 2 HE1 DTR 2 6.432 -4.546 5.429 15 HZ2 DTR 2 HZ2 DTR 2 9.026 -5.368 6.212 16 HH2 DTR 2 HH2 DTR 2 11.347 -4.562 6.177 17 HZ3 DTR 2 HZ3 DTR 2 11.915 -2.383 5.230 18 HE3 DTR 2 HE3 DTR 2 10.176 -0.921 4.273 19 H LYS 3 HN LYS 3 9.280 -0.789 0.275 20 HA LYS 3 HA LYS 3 11.299 1.065 1.299 21 HB2 LYS 3 HB2 LYS 3 12.150 -0.939 0.182 22 HB3 LYS 3 HB1 LYS 3 11.145 -0.625 -1.226 23 HG2 LYS 3 HG2 LYS 3 12.641 0.763 -2.123 24 HG3 LYS 3 HG1 LYS 3 12.934 1.583 -0.588 25 HD2 LYS 3 HD2 LYS 3 14.959 0.485 -1.408 26 HD3 LYS 3 HD1 LYS 3 14.411 -0.237 0.107 27 HE2 LYS 3 HE2 LYS 3 15.152 -1.842 -1.711 28 HE3 LYS 3 HE1 LYS 3 13.575 -2.147 -0.985 29 HZ1 LYS 3 HZ1 LYS 3 12.481 -1.520 -2.874 30 HZ2 LYS 3 HZ2 LYS 3 13.882 -2.176 -3.560 31 HZ3 LYS 3 HZ3 LYS 3 13.721 -0.499 -3.409 32 HT5 UVR 4 HT5 UVR 4 7.338 0.083 -1.386 33 HN UVR 4 HN UVR 4 9.642 0.556 -1.770 34 HA UVR 4 HA UVR 4 9.233 3.388 -2.176 35 HB UVR 4 HB UVR 4 8.269 1.276 -4.015 36 HG1 UVR 4 HG1 UVR 4 10.460 0.786 -3.616 37 HG21 UVR 4 HG21 UVR 4 7.879 2.930 -5.420 38 HG22 UVR 4 HG22 UVR 4 9.556 3.463 -5.305 39 HG23 UVR 4 HG23 UVR 4 8.361 4.061 -4.156 Start of MODEL 7 1 HA UVR 1 HA UVR 1 4.060 1.167 0.434 2 HB1 UVR 1 HB1 UVR 1 4.530 -0.895 -1.744 3 HB2 UVR 1 HB2 UVR 1 3.371 0.425 -1.860 4 HD1 UVR 1 HD1 UVR 1 1.784 0.550 0.335 5 HD2 UVR 1 HD2 UVR 1 3.657 -2.940 -1.219 6 HE1 UVR 1 HE1 UVR 1 0.078 -0.847 1.427 7 HE2 UVR 1 HE2 UVR 1 1.954 -4.344 -0.131 8 HZ UVR 1 HZ UVR 1 0.161 -3.297 1.195 9 H DTR 2 HN DTR 2 6.693 1.193 1.124 10 HA DTR 2 HA DTR 2 7.675 -1.450 1.785 11 HB2 DTR 2 HB2 DTR 2 7.961 0.068 4.169 12 HB3 DTR 2 HB1 DTR 2 6.260 0.150 3.715 13 HD1 DTR 2 HD1 DTR 2 4.841 -2.057 3.886 14 HE1 DTR 2 HE1 DTR 2 5.283 -4.353 4.969 15 HZ2 DTR 2 HZ2 DTR 2 7.494 -5.799 5.980 16 HH2 DTR 2 HH2 DTR 2 9.920 -5.558 6.289 17 HZ3 DTR 2 HZ3 DTR 2 11.086 -3.522 5.607 18 HE3 DTR 2 HE3 DTR 2 9.866 -1.643 4.579 19 H LYS 3 HN LYS 3 9.278 -0.787 0.271 20 HA LYS 3 HA LYS 3 11.299 1.065 1.298 21 HB2 LYS 3 HB2 LYS 3 11.121 -0.824 -1.049 22 HB3 LYS 3 HB1 LYS 3 12.290 0.489 -1.089 23 HG2 LYS 3 HG2 LYS 3 13.328 -0.346 0.944 24 HG3 LYS 3 HG1 LYS 3 12.132 -1.642 1.033 25 HD2 LYS 3 HD2 LYS 3 13.561 -1.448 -1.528 26 HD3 LYS 3 HD1 LYS 3 14.572 -1.868 -0.144 27 HE2 LYS 3 HE2 LYS 3 13.892 -3.957 -0.750 28 HE3 LYS 3 HE1 LYS 3 12.575 -3.535 0.343 29 HZ1 LYS 3 HZ1 LYS 3 12.272 -2.817 -2.472 30 HZ2 LYS 3 HZ2 LYS 3 11.108 -3.328 -1.356 31 HZ3 LYS 3 HZ3 LYS 3 12.144 -4.456 -2.074 32 HT5 UVR 4 HT5 UVR 4 7.340 0.083 -1.387 33 HN UVR 4 HN UVR 4 9.649 0.558 -1.774 34 HA UVR 4 HA UVR 4 9.234 3.389 -2.178 35 HB UVR 4 HB UVR 4 8.270 1.276 -4.016 36 HG1 UVR 4 HG1 UVR 4 10.900 2.288 -4.098 37 HG21 UVR 4 HG21 UVR 4 9.385 3.226 -5.550 38 HG22 UVR 4 HG22 UVR 4 8.726 4.134 -4.188 39 HG23 UVR 4 HG23 UVR 4 7.674 3.093 -5.146 Start of MODEL 8 1 HA UVR 1 HA UVR 1 4.059 1.167 0.432 2 HB1 UVR 1 HB1 UVR 1 3.682 -1.221 -0.750 3 HB2 UVR 1 HB2 UVR 1 4.431 -0.372 -2.098 4 HD1 UVR 1 HD1 UVR 1 1.397 -1.208 -0.682 5 HD2 UVR 1 HD2 UVR 1 3.420 2.103 -2.431 6 HE1 UVR 1 HE1 UVR 1 -0.769 -0.183 -1.238 7 HE2 UVR 1 HE2 UVR 1 1.257 3.135 -2.989 8 HZ UVR 1 HZ UVR 1 -0.842 1.992 -2.392 9 H DTR 2 HN DTR 2 6.693 1.194 1.122 10 HA DTR 2 HA DTR 2 7.672 -1.450 1.786 11 HB2 DTR 2 HB2 DTR 2 7.988 0.005 4.178 12 HB3 DTR 2 HB1 DTR 2 6.299 0.212 3.723 13 HD1 DTR 2 HD1 DTR 2 8.708 -2.317 5.103 14 HE1 DTR 2 HE1 DTR 2 7.446 -4.493 5.661 15 HZ2 DTR 2 HZ2 DTR 2 4.891 -5.612 5.184 16 HH2 DTR 2 HH2 DTR 2 2.771 -5.061 4.068 17 HZ3 DTR 2 HZ3 DTR 2 2.467 -2.928 2.918 18 HE3 DTR 2 HE3 DTR 2 4.277 -1.258 2.833 19 H LYS 3 HN LYS 3 9.273 -0.781 0.266 20 HA LYS 3 HA LYS 3 11.296 1.067 1.301 21 HB2 LYS 3 HB2 LYS 3 11.483 -0.011 -1.479 22 HB3 LYS 3 HB1 LYS 3 12.746 0.169 -0.270 23 HG2 LYS 3 HG2 LYS 3 12.656 -2.052 -0.120 24 HG3 LYS 3 HG1 LYS 3 11.191 -1.788 0.827 25 HD2 LYS 3 HD2 LYS 3 10.765 -3.428 -0.903 26 HD3 LYS 3 HD1 LYS 3 9.858 -1.954 -1.241 27 HE2 LYS 3 HE2 LYS 3 11.047 -3.046 -3.205 28 HE3 LYS 3 HE1 LYS 3 11.322 -1.321 -2.967 29 HZ1 LYS 3 HZ1 LYS 3 13.427 -1.796 -1.947 30 HZ2 LYS 3 HZ2 LYS 3 13.368 -2.566 -3.451 31 HZ3 LYS 3 HZ3 LYS 3 13.154 -3.464 -2.034 32 HT5 UVR 4 HT5 UVR 4 7.339 0.083 -1.386 33 HN UVR 4 HN UVR 4 9.637 0.556 -1.766 34 HA UVR 4 HA UVR 4 9.232 3.388 -2.175 35 HB UVR 4 HB UVR 4 8.273 1.275 -4.016 36 HG1 UVR 4 HG1 UVR 4 10.465 0.791 -3.619 37 HG21 UVR 4 HG21 UVR 4 7.612 3.426 -4.703 38 HG22 UVR 4 HG22 UVR 4 8.949 2.950 -5.750 39 HG23 UVR 4 HG23 UVR 4 9.225 4.078 -4.423 Start of MODEL 9 1 HA UVR 1 HA UVR 1 4.059 1.166 0.435 2 HB1 UVR 1 HB1 UVR 1 4.301 -1.233 -1.275 3 HB2 UVR 1 HB2 UVR 1 3.885 0.240 -2.145 4 HD1 UVR 1 HD1 UVR 1 2.894 -1.562 0.969 5 HD2 UVR 1 HD2 UVR 1 1.663 0.726 -2.402 6 HE1 UVR 1 HE1 UVR 1 0.547 -1.819 1.657 7 HE2 UVR 1 HE2 UVR 1 -0.687 0.472 -1.720 8 HZ UVR 1 HZ UVR 1 -1.248 -0.801 0.312 9 H DTR 2 HN DTR 2 6.691 1.194 1.122 10 HA DTR 2 HA DTR 2 7.678 -1.448 1.785 11 HB2 DTR 2 HB2 DTR 2 7.904 0.176 4.150 12 HB3 DTR 2 HB1 DTR 2 6.204 0.049 3.701 13 HD1 DTR 2 HD1 DTR 2 5.027 -2.259 4.047 14 HE1 DTR 2 HE1 DTR 2 5.741 -4.472 5.159 15 HZ2 DTR 2 HZ2 DTR 2 8.130 -5.672 6.085 16 HH2 DTR 2 HH2 DTR 2 10.534 -5.194 6.261 17 HZ3 DTR 2 HZ3 DTR 2 11.463 -3.077 5.469 18 HE3 DTR 2 HE3 DTR 2 10.019 -1.351 4.464 19 H LYS 3 HN LYS 3 9.287 -0.795 0.278 20 HA LYS 3 HA LYS 3 11.301 1.067 1.299 21 HB2 LYS 3 HB2 LYS 3 11.135 -0.894 -0.970 22 HB3 LYS 3 HB1 LYS 3 12.219 0.478 -1.158 23 HG2 LYS 3 HG2 LYS 3 13.227 -0.206 1.071 24 HG3 LYS 3 HG1 LYS 3 12.326 -1.713 0.890 25 HD2 LYS 3 HD2 LYS 3 13.655 -2.463 -0.790 26 HD3 LYS 3 HD1 LYS 3 13.926 -0.845 -1.441 27 HE2 LYS 3 HE2 LYS 3 15.098 -1.215 1.198 28 HE3 LYS 3 HE1 LYS 3 15.734 -2.346 0.005 29 HZ1 LYS 3 HZ1 LYS 3 16.196 -0.426 -1.444 30 HZ2 LYS 3 HZ2 LYS 3 17.058 -0.367 0.008 31 HZ3 LYS 3 HZ3 LYS 3 15.699 0.615 -0.206 32 HT5 UVR 4 HT5 UVR 4 7.338 0.081 -1.389 33 HN UVR 4 HN UVR 4 9.648 0.557 -1.773 34 HA UVR 4 HA UVR 4 9.231 3.388 -2.176 35 HB UVR 4 HB UVR 4 8.268 1.277 -4.015 36 HG1 UVR 4 HG1 UVR 4 10.908 2.272 -4.036 37 HG21 UVR 4 HG21 UVR 4 7.622 3.185 -5.014 38 HG22 UVR 4 HG22 UVR 4 9.274 3.135 -5.629 39 HG23 UVR 4 HG23 UVR 4 8.883 4.138 -4.233 Start of MODEL 10 1 HA UVR 1 HA UVR 1 4.058 1.170 0.433 2 HB1 UVR 1 HB1 UVR 1 3.835 -1.266 -0.852 3 HB2 UVR 1 HB2 UVR 1 4.344 -0.203 -2.159 4 HD1 UVR 1 HD1 UVR 1 1.588 -1.676 -1.097 5 HD2 UVR 1 HD2 UVR 1 3.032 2.295 -1.606 6 HE1 UVR 1 HE1 UVR 1 -0.725 -0.871 -1.338 7 HE2 UVR 1 HE2 UVR 1 0.723 3.107 -1.847 8 HZ UVR 1 HZ UVR 1 -1.160 1.525 -1.711 9 H DTR 2 HN DTR 2 6.698 1.193 1.122 10 HA DTR 2 HA DTR 2 7.672 -1.453 1.780 11 HB2 DTR 2 HB2 DTR 2 8.041 -0.177 4.192 12 HB3 DTR 2 HB1 DTR 2 6.411 0.332 3.751 13 HD1 DTR 2 HD1 DTR 2 4.550 -1.580 3.552 14 HE1 DTR 2 HE1 DTR 2 4.413 -3.950 4.558 15 HZ2 DTR 2 HZ2 DTR 2 6.180 -5.833 5.719 16 HH2 DTR 2 HH2 DTR 2 8.558 -6.085 6.287 17 HZ3 DTR 2 HZ3 DTR 2 10.162 -4.300 5.829 18 HE3 DTR 2 HE3 DTR 2 9.449 -2.189 4.778 19 H LYS 3 HN LYS 3 9.269 -0.773 0.261 20 HA LYS 3 HA LYS 3 11.291 1.073 1.304 21 HB2 LYS 3 HB2 LYS 3 11.240 -0.406 -1.354 22 HB3 LYS 3 HB1 LYS 3 12.624 0.403 -0.633 23 HG2 LYS 3 HG2 LYS 3 11.246 -2.027 0.489 24 HG3 LYS 3 HG1 LYS 3 12.761 -2.027 -0.415 25 HD2 LYS 3 HD2 LYS 3 13.349 -0.217 1.491 26 HD3 LYS 3 HD1 LYS 3 12.211 -1.236 2.375 27 HE2 LYS 3 HE2 LYS 3 13.538 -3.194 1.920 28 HE3 LYS 3 HE1 LYS 3 14.617 -2.267 0.878 29 HZ1 LYS 3 HZ1 LYS 3 14.946 -0.866 3.025 30 HZ2 LYS 3 HZ2 LYS 3 15.787 -2.319 2.829 31 HZ3 LYS 3 HZ3 LYS 3 14.409 -2.267 3.808 32 HT5 UVR 4 HT5 UVR 4 7.334 0.084 -1.392 33 HN UVR 4 HN UVR 4 9.634 0.555 -1.765 34 HA UVR 4 HA UVR 4 9.236 3.386 -2.178 35 HB UVR 4 HB UVR 4 8.274 1.271 -4.016 36 HG1 UVR 4 HG1 UVR 4 10.409 0.712 -3.743 37 HG21 UVR 4 HG21 UVR 4 8.382 4.066 -4.154 38 HG22 UVR 4 HG22 UVR 4 7.846 2.933 -5.395 39 HG23 UVR 4 HG23 UVR 4 9.534 3.440 -5.334 Start of MODEL 11 1 HA UVR 1 HA UVR 1 4.055 1.170 0.438 2 HB1 UVR 1 HB1 UVR 1 4.505 -0.961 -1.672 3 HB2 UVR 1 HB2 UVR 1 3.441 0.420 -1.916 4 HD1 UVR 1 HD1 UVR 1 1.644 0.764 -0.015 5 HD2 UVR 1 HD2 UVR 1 3.590 -2.917 -0.894 6 HE1 UVR 1 HE1 UVR 1 -0.203 -0.463 1.054 7 HE2 UVR 1 HE2 UVR 1 1.747 -4.150 0.173 8 HZ UVR 1 HZ UVR 1 -0.152 -2.923 1.149 9 H DTR 2 HN DTR 2 6.693 1.192 1.117 10 HA DTR 2 HA DTR 2 7.677 -1.449 1.775 11 HB2 DTR 2 HB2 DTR 2 7.911 0.152 4.150 12 HB3 DTR 2 HB1 DTR 2 6.210 0.052 3.699 13 HD1 DTR 2 HD1 DTR 2 9.075 -2.039 5.017 14 HE1 DTR 2 HE1 DTR 2 8.178 -4.347 5.728 15 HZ2 DTR 2 HZ2 DTR 2 5.778 -5.826 5.487 16 HH2 DTR 2 HH2 DTR 2 3.523 -5.615 4.531 17 HZ3 DTR 2 HZ3 DTR 2 2.833 -3.587 3.357 18 HE3 DTR 2 HE3 DTR 2 4.379 -1.687 3.085 19 H LYS 3 HN LYS 3 9.289 -0.787 0.271 20 HA LYS 3 HA LYS 3 11.297 1.075 1.307 21 HB2 LYS 3 HB2 LYS 3 11.270 -0.368 -1.369 22 HB3 LYS 3 HB1 LYS 3 12.651 0.395 -0.595 23 HG2 LYS 3 HG2 LYS 3 11.250 -1.853 0.775 24 HG3 LYS 3 HG1 LYS 3 12.378 -2.189 -0.540 25 HD2 LYS 3 HD2 LYS 3 13.363 -0.287 1.470 26 HD3 LYS 3 HD1 LYS 3 13.080 -1.921 2.075 27 HE2 LYS 3 HE2 LYS 3 14.687 -1.305 -0.397 28 HE3 LYS 3 HE1 LYS 3 15.395 -1.488 1.207 29 HZ1 LYS 3 HZ1 LYS 3 15.445 -3.526 -0.194 30 HZ2 LYS 3 HZ2 LYS 3 13.758 -3.583 -0.106 31 HZ3 LYS 3 HZ3 LYS 3 14.682 -3.736 1.302 32 HT5 UVR 4 HT5 UVR 4 7.325 0.078 -1.397 33 HN UVR 4 HN UVR 4 9.623 0.550 -1.750 34 HA UVR 4 HA UVR 4 9.230 3.381 -2.178 35 HB UVR 4 HB UVR 4 8.266 1.261 -4.008 36 HG1 UVR 4 HG1 UVR 4 10.459 0.776 -3.605 37 HG21 UVR 4 HG21 UVR 4 8.678 4.113 -4.181 38 HG22 UVR 4 HG22 UVR 4 7.690 3.049 -5.183 39 HG23 UVR 4 HG23 UVR 4 9.412 3.233 -5.522 Start of MODEL 12 1 HA UVR 1 HA UVR 1 4.059 1.176 0.441 2 HB1 UVR 1 HB1 UVR 1 3.792 -1.252 -0.828 3 HB2 UVR 1 HB2 UVR 1 4.335 -0.218 -2.146 4 HD1 UVR 1 HD1 UVR 1 1.704 -0.705 0.386 5 HD2 UVR 1 HD2 UVR 1 2.910 1.408 -3.106 6 HE1 UVR 1 HE1 UVR 1 -0.585 0.153 0.119 7 HE2 UVR 1 HE2 UVR 1 0.622 2.271 -3.378 8 HZ UVR 1 HZ UVR 1 -1.129 1.644 -1.764 9 H DTR 2 HN DTR 2 6.694 1.191 1.117 10 HA DTR 2 HA DTR 2 7.679 -1.453 1.773 11 HB2 DTR 2 HB2 DTR 2 7.818 0.271 4.122 12 HB3 DTR 2 HB1 DTR 2 6.151 -0.102 3.684 13 HD1 DTR 2 HD1 DTR 2 9.350 -1.741 4.930 14 HE1 DTR 2 HE1 DTR 2 8.794 -4.108 5.786 15 HZ2 DTR 2 HZ2 DTR 2 6.583 -5.873 5.769 16 HH2 DTR 2 HH2 DTR 2 4.262 -5.977 4.970 17 HZ3 DTR 2 HZ3 DTR 2 3.251 -4.100 3.776 18 HE3 DTR 2 HE3 DTR 2 4.529 -2.041 3.327 19 H LYS 3 HN LYS 3 9.287 -0.782 0.266 20 HA LYS 3 HA LYS 3 11.293 1.081 1.310 21 HB2 LYS 3 HB2 LYS 3 11.352 -0.232 -1.418 22 HB3 LYS 3 HB1 LYS 3 12.709 0.328 -0.451 23 HG2 LYS 3 HG2 LYS 3 11.690 -1.566 1.181 24 HG3 LYS 3 HG1 LYS 3 11.278 -2.234 -0.399 25 HD2 LYS 3 HD2 LYS 3 14.012 -1.176 -0.167 26 HD3 LYS 3 HD1 LYS 3 13.667 -2.581 0.843 27 HE2 LYS 3 HE2 LYS 3 12.699 -2.750 -1.931 28 HE3 LYS 3 HE1 LYS 3 14.451 -2.713 -1.745 29 HZ1 LYS 3 HZ1 LYS 3 14.477 -4.713 -0.701 30 HZ2 LYS 3 HZ2 LYS 3 13.091 -4.949 -1.641 31 HZ3 LYS 3 HZ3 LYS 3 12.944 -4.520 -0.011 32 HT5 UVR 4 HT5 UVR 4 7.323 0.077 -1.397 33 HN UVR 4 HN UVR 4 9.621 0.547 -1.747 34 HA UVR 4 HA UVR 4 9.232 3.378 -2.183 35 HB UVR 4 HB UVR 4 8.263 1.257 -4.007 36 HG1 UVR 4 HG1 UVR 4 10.414 0.707 -3.669 37 HG21 UVR 4 HG21 UVR 4 7.695 3.050 -5.180 38 HG22 UVR 4 HG22 UVR 4 9.416 3.210 -5.532 39 HG23 UVR 4 HG23 UVR 4 8.702 4.107 -4.191 Start of MODEL 13 1 HA UVR 1 HA UVR 1 4.055 1.167 0.436 2 HB1 UVR 1 HB1 UVR 1 4.524 -0.881 -1.756 3 HB2 UVR 1 HB2 UVR 1 3.343 0.422 -1.841 4 HD1 UVR 1 HD1 UVR 1 3.404 -2.879 -1.587 5 HD2 UVR 1 HD2 UVR 1 2.072 0.436 0.724 6 HE1 UVR 1 HE1 UVR 1 1.737 -4.319 -0.490 7 HE2 UVR 1 HE2 UVR 1 0.404 -0.997 1.826 8 HZ UVR 1 HZ UVR 1 0.234 -3.378 1.220 9 H DTR 2 HN DTR 2 6.690 1.194 1.118 10 HA DTR 2 HA DTR 2 7.678 -1.447 1.782 11 HB2 DTR 2 HB2 DTR 2 7.826 0.288 4.121 12 HB3 DTR 2 HB1 DTR 2 6.157 -0.082 3.690 13 HD1 DTR 2 HD1 DTR 2 9.357 -1.726 4.932 14 HE1 DTR 2 HE1 DTR 2 8.797 -4.088 5.800 15 HZ2 DTR 2 HZ2 DTR 2 6.580 -5.845 5.799 16 HH2 DTR 2 HH2 DTR 2 4.255 -5.945 5.008 17 HZ3 DTR 2 HZ3 DTR 2 3.246 -4.071 3.811 18 HE3 DTR 2 HE3 DTR 2 4.529 -2.018 3.348 19 H LYS 3 HN LYS 3 9.293 -0.795 0.277 20 HA LYS 3 HA LYS 3 11.300 1.070 1.303 21 HB2 LYS 3 HB2 LYS 3 11.221 -0.449 -1.334 22 HB3 LYS 3 HB1 LYS 3 12.601 0.427 -0.690 23 HG2 LYS 3 HG2 LYS 3 13.276 -1.361 0.422 24 HG3 LYS 3 HG1 LYS 3 11.714 -1.495 1.233 25 HD2 LYS 3 HD2 LYS 3 10.998 -3.126 -0.147 26 HD3 LYS 3 HD1 LYS 3 11.737 -2.385 -1.568 27 HE2 LYS 3 HE2 LYS 3 13.955 -3.147 -0.302 28 HE3 LYS 3 HE1 LYS 3 12.847 -4.352 0.353 29 HZ1 LYS 3 HZ1 LYS 3 13.271 -3.829 -2.540 30 HZ2 LYS 3 HZ2 LYS 3 12.289 -5.035 -1.875 31 HZ3 LYS 3 HZ3 LYS 3 13.967 -5.105 -1.673 32 HT5 UVR 4 HT5 UVR 4 7.331 0.078 -1.389 33 HN UVR 4 HN UVR 4 9.629 0.552 -1.757 34 HA UVR 4 HA UVR 4 9.231 3.384 -2.171 35 HB UVR 4 HB UVR 4 8.265 1.277 -4.013 36 HG1 UVR 4 HG1 UVR 4 10.425 0.732 -3.650 37 HG21 UVR 4 HG21 UVR 4 8.881 4.133 -4.218 38 HG22 UVR 4 HG22 UVR 4 7.653 3.172 -5.043 39 HG23 UVR 4 HG23 UVR 4 9.324 3.141 -5.607 Start of MODEL 14 1 HA UVR 1 HA UVR 1 4.055 1.172 0.442 2 HB1 UVR 1 HB1 UVR 1 3.765 -1.247 -0.810 3 HB2 UVR 1 HB2 UVR 1 4.360 -0.254 -2.136 4 HD1 UVR 1 HD1 UVR 1 1.733 -0.396 0.482 5 HD2 UVR 1 HD2 UVR 1 2.923 1.150 -3.300 6 HE1 UVR 1 HE1 UVR 1 -0.532 0.506 0.142 7 HE2 UVR 1 HE2 UVR 1 0.662 2.054 -3.647 8 HZ UVR 1 HZ UVR 1 -1.069 1.733 -1.925 9 H DTR 2 HN DTR 2 6.691 1.192 1.116 10 HA DTR 2 HA DTR 2 7.680 -1.449 1.772 11 HB2 DTR 2 HB2 DTR 2 7.835 0.260 4.124 12 HB3 DTR 2 HB1 DTR 2 6.161 -0.078 3.686 13 HD1 DTR 2 HD1 DTR 2 9.324 -1.779 4.938 14 HE1 DTR 2 HE1 DTR 2 8.724 -4.140 5.777 15 HZ2 DTR 2 HZ2 DTR 2 6.487 -5.869 5.736 16 HH2 DTR 2 HH2 DTR 2 4.169 -5.934 4.920 17 HZ3 DTR 2 HZ3 DTR 2 3.196 -4.037 3.729 18 HE3 DTR 2 HE3 DTR 2 4.509 -1.996 3.299 19 H LYS 3 HN LYS 3 9.296 -0.791 0.275 20 HA LYS 3 HA LYS 3 11.295 1.078 1.309 21 HB2 LYS 3 HB2 LYS 3 11.303 -0.313 -1.389 22 HB3 LYS 3 HB1 LYS 3 12.679 0.373 -0.537 23 HG2 LYS 3 HG2 LYS 3 11.221 -1.796 0.839 24 HG3 LYS 3 HG1 LYS 3 12.148 -2.241 -0.596 25 HD2 LYS 3 HD2 LYS 3 13.526 -0.470 1.313 26 HD3 LYS 3 HD1 LYS 3 13.188 -2.100 1.895 27 HE2 LYS 3 HE2 LYS 3 14.669 -3.049 0.490 28 HE3 LYS 3 HE1 LYS 3 14.272 -1.952 -0.832 29 HZ1 LYS 3 HZ1 LYS 3 15.509 -0.264 0.754 30 HZ2 LYS 3 HZ2 LYS 3 16.349 -1.224 -0.355 31 HZ3 LYS 3 HZ3 LYS 3 16.278 -1.679 1.272 32 HT5 UVR 4 HT5 UVR 4 7.321 0.076 -1.401 33 HN UVR 4 HN UVR 4 9.622 0.548 -1.749 34 HA UVR 4 HA UVR 4 9.230 3.379 -2.179 35 HB UVR 4 HB UVR 4 8.253 1.267 -4.008 36 HG1 UVR 4 HG1 UVR 4 10.288 1.286 -5.060 37 HG21 UVR 4 HG21 UVR 4 8.094 2.844 -5.577 38 HG22 UVR 4 HG22 UVR 4 9.622 3.589 -5.111 39 HG23 UVR 4 HG23 UVR 4 8.153 3.956 -4.209 Start of MODEL 15 1 HA UVR 1 HA UVR 1 4.054 1.169 0.436 2 HB1 UVR 1 HB1 UVR 1 4.267 -1.245 -1.237 3 HB2 UVR 1 HB2 UVR 1 3.922 0.216 -2.157 4 HD1 UVR 1 HD1 UVR 1 1.700 0.072 -2.766 5 HD2 UVR 1 HD2 UVR 1 2.815 -0.776 1.252 6 HE1 UVR 1 HE1 UVR 1 -0.675 -0.088 -2.146 7 HE2 UVR 1 HE2 UVR 1 0.441 -0.939 1.880 8 HZ UVR 1 HZ UVR 1 -1.307 -0.595 0.180 9 H DTR 2 HN DTR 2 6.694 1.192 1.115 10 HA DTR 2 HA DTR 2 7.677 -1.449 1.777 11 HB2 DTR 2 HB2 DTR 2 7.897 0.177 4.146 12 HB3 DTR 2 HB1 DTR 2 6.198 0.033 3.696 13 HD1 DTR 2 HD1 DTR 2 9.117 -1.988 5.011 14 HE1 DTR 2 HE1 DTR 2 8.273 -4.309 5.747 15 HZ2 DTR 2 HZ2 DTR 2 5.902 -5.836 5.535 16 HH2 DTR 2 HH2 DTR 2 3.636 -5.678 4.597 17 HZ3 DTR 2 HZ3 DTR 2 2.894 -3.673 3.415 18 HE3 DTR 2 HE3 DTR 2 4.398 -1.743 3.117 19 H LYS 3 HN LYS 3 9.285 -0.785 0.270 20 HA LYS 3 HA LYS 3 11.297 1.072 1.305 21 HB2 LYS 3 HB2 LYS 3 11.437 -0.090 -1.461 22 HB3 LYS 3 HB1 LYS 3 12.742 0.230 -0.329 23 HG2 LYS 3 HG2 LYS 3 12.781 -1.971 -0.008 24 HG3 LYS 3 HG1 LYS 3 11.319 -1.730 0.951 25 HD2 LYS 3 HD2 LYS 3 10.430 -3.236 -0.467 26 HD3 LYS 3 HD1 LYS 3 10.278 -1.851 -1.549 27 HE2 LYS 3 HE2 LYS 3 12.859 -2.687 -1.983 28 HE3 LYS 3 HE1 LYS 3 11.994 -4.203 -1.739 29 HZ1 LYS 3 HZ1 LYS 3 10.328 -2.940 -3.384 30 HZ2 LYS 3 HZ2 LYS 3 11.566 -3.962 -3.919 31 HZ3 LYS 3 HZ3 LYS 3 11.798 -2.286 -3.909 32 HT5 UVR 4 HT5 UVR 4 7.327 0.078 -1.397 33 HN UVR 4 HN UVR 4 9.625 0.551 -1.753 34 HA UVR 4 HA UVR 4 9.230 3.382 -2.176 35 HB UVR 4 HB UVR 4 8.265 1.265 -4.008 36 HG1 UVR 4 HG1 UVR 4 10.191 0.872 -4.811 37 HG21 UVR 4 HG21 UVR 4 7.874 3.794 -4.317 38 HG22 UVR 4 HG22 UVR 4 8.354 2.813 -5.701 39 HG23 UVR 4 HG23 UVR 4 9.552 3.801 -4.863 Start of MODEL 16 1 HA UVR 1 HA UVR 1 4.054 1.168 0.442 2 HB1 UVR 1 HB1 UVR 1 4.521 -0.817 -1.811 3 HB2 UVR 1 HB2 UVR 1 3.281 0.431 -1.789 4 HD1 UVR 1 HD1 UVR 1 2.306 0.195 0.993 5 HD2 UVR 1 HD2 UVR 1 3.306 -2.798 -1.865 6 HE1 UVR 1 HE1 UVR 1 0.751 -1.366 2.087 7 HE2 UVR 1 HE2 UVR 1 1.752 -4.363 -0.775 8 HZ UVR 1 HZ UVR 1 0.472 -3.648 1.205 9 H DTR 2 HN DTR 2 6.689 1.196 1.119 10 HA DTR 2 HA DTR 2 7.678 -1.447 1.770 11 HB2 DTR 2 HB2 DTR 2 7.945 0.099 4.156 12 HB3 DTR 2 HB1 DTR 2 6.241 0.105 3.705 13 HD1 DTR 2 HD1 DTR 2 4.912 -2.144 3.933 14 HE1 DTR 2 HE1 DTR 2 5.459 -4.422 5.007 15 HZ2 DTR 2 HZ2 DTR 2 7.743 -5.786 5.969 16 HH2 DTR 2 HH2 DTR 2 10.165 -5.458 6.227 17 HZ3 DTR 2 HZ3 DTR 2 11.242 -3.383 5.518 18 HE3 DTR 2 HE3 DTR 2 9.934 -1.550 4.517 19 H LYS 3 HN LYS 3 9.299 -0.795 0.277 20 HA LYS 3 HA LYS 3 11.298 1.077 1.308 21 HB2 LYS 3 HB2 LYS 3 11.343 -0.243 -1.416 22 HB3 LYS 3 HB1 LYS 3 12.706 0.338 -0.471 23 HG2 LYS 3 HG2 LYS 3 12.957 -1.621 0.546 24 HG3 LYS 3 HG1 LYS 3 11.235 -1.740 0.913 25 HD2 LYS 3 HD2 LYS 3 10.810 -3.032 -0.887 26 HD3 LYS 3 HD1 LYS 3 11.946 -2.152 -1.912 27 HE2 LYS 3 HE2 LYS 3 13.700 -3.494 -1.359 28 HE3 LYS 3 HE1 LYS 3 13.086 -3.809 0.264 29 HZ1 LYS 3 HZ1 LYS 3 12.075 -5.008 -2.260 30 HZ2 LYS 3 HZ2 LYS 3 11.404 -5.269 -0.728 31 HZ3 LYS 3 HZ3 LYS 3 12.976 -5.797 -1.063 32 HT5 UVR 4 HT5 UVR 4 7.319 0.077 -1.400 33 HN UVR 4 HN UVR 4 9.619 0.547 -1.747 34 HA UVR 4 HA UVR 4 9.228 3.379 -2.177 35 HB UVR 4 HB UVR 4 8.261 1.259 -4.004 36 HG1 UVR 4 HG1 UVR 4 10.360 0.653 -3.794 37 HG21 UVR 4 HG21 UVR 4 7.704 3.029 -5.208 38 HG22 UVR 4 HG22 UVR 4 9.429 3.250 -5.501 39 HG23 UVR 4 HG23 UVR 4 8.642 4.107 -4.175 Start of MODEL 17 1 HA UVR 1 HA UVR 1 4.043 1.170 0.442 2 HB1 UVR 1 HB1 UVR 1 4.226 -0.026 -2.208 3 HB2 UVR 1 HB2 UVR 1 2.816 0.184 -1.183 4 HD1 UVR 1 HD1 UVR 1 2.106 -1.582 0.351 5 HD2 UVR 1 HD2 UVR 1 5.370 -2.120 -2.326 6 HE1 UVR 1 HE1 UVR 1 1.979 -4.015 0.692 7 HE2 UVR 1 HE2 UVR 1 5.249 -4.555 -1.990 8 HZ UVR 1 HZ UVR 1 3.551 -5.505 -0.480 9 H DTR 2 HN DTR 2 6.694 1.188 1.079 10 HA DTR 2 HA DTR 2 7.688 -1.436 1.771 11 HB2 DTR 2 HB2 DTR 2 7.891 0.225 4.121 12 HB3 DTR 2 HB1 DTR 2 6.196 0.036 3.678 13 HD1 DTR 2 HD1 DTR 2 9.172 -1.905 4.996 14 HE1 DTR 2 HE1 DTR 2 8.381 -4.230 5.775 15 HZ2 DTR 2 HZ2 DTR 2 6.037 -5.805 5.616 16 HH2 DTR 2 HH2 DTR 2 3.757 -5.703 4.704 17 HZ3 DTR 2 HZ3 DTR 2 2.964 -3.731 3.502 18 HE3 DTR 2 HE3 DTR 2 4.428 -1.779 3.155 19 H LYS 3 HN LYS 3 9.336 -0.821 0.301 20 HA LYS 3 HA LYS 3 11.313 1.077 1.310 21 HB2 LYS 3 HB2 LYS 3 11.399 -0.171 -1.436 22 HB3 LYS 3 HB1 LYS 3 12.741 0.297 -0.402 23 HG2 LYS 3 HG2 LYS 3 12.297 -1.584 1.067 24 HG3 LYS 3 HG1 LYS 3 10.905 -2.040 0.083 25 HD2 LYS 3 HD2 LYS 3 13.408 -1.736 -1.417 26 HD3 LYS 3 HD1 LYS 3 13.427 -3.031 -0.219 27 HE2 LYS 3 HE2 LYS 3 11.806 -4.236 -1.291 28 HE3 LYS 3 HE1 LYS 3 11.057 -2.805 -1.998 29 HZ1 LYS 3 HZ1 LYS 3 12.098 -4.020 -3.733 30 HZ2 LYS 3 HZ2 LYS 3 13.553 -4.144 -2.879 31 HZ3 LYS 3 HZ3 LYS 3 13.044 -2.642 -3.465 32 HT5 UVR 4 HT5 UVR 4 7.296 0.065 -1.419 33 HN UVR 4 HN UVR 4 9.613 0.541 -1.732 34 HA UVR 4 HA UVR 4 9.221 3.372 -2.165 35 HB UVR 4 HB UVR 4 8.249 1.251 -3.988 36 HG1 UVR 4 HG1 UVR 4 10.880 2.259 -4.079 37 HG21 UVR 4 HG21 UVR 4 9.048 2.971 -5.706 38 HG22 UVR 4 HG22 UVR 4 9.098 4.081 -4.337 39 HG23 UVR 4 HG23 UVR 4 7.578 3.312 -4.792 Start of MODEL 18 1 HA UVR 1 HA UVR 1 4.059 1.173 0.435 2 HB1 UVR 1 HB1 UVR 1 3.672 -1.210 -0.760 3 HB2 UVR 1 HB2 UVR 1 4.423 -0.356 -2.104 4 HD1 UVR 1 HD1 UVR 1 3.322 2.390 -1.543 5 HD2 UVR 1 HD2 UVR 1 1.483 -1.449 -1.575 6 HE1 UVR 1 HE1 UVR 1 1.162 3.434 -2.089 7 HE2 UVR 1 HE2 UVR 1 -0.680 -0.412 -2.122 8 HZ UVR 1 HZ UVR 1 -0.844 2.033 -2.380 9 H DTR 2 HN DTR 2 6.698 1.190 1.116 10 HA DTR 2 HA DTR 2 7.676 -1.453 1.780 11 HB2 DTR 2 HB2 DTR 2 8.000 -0.056 4.185 12 HB3 DTR 2 HB1 DTR 2 6.324 0.239 3.729 13 HD1 DTR 2 HD1 DTR 2 4.679 -1.852 3.689 14 HE1 DTR 2 HE1 DTR 2 4.842 -4.199 4.739 15 HZ2 DTR 2 HZ2 DTR 2 6.846 -5.859 5.854 16 HH2 DTR 2 HH2 DTR 2 9.259 -5.843 6.327 17 HZ3 DTR 2 HZ3 DTR 2 10.640 -3.906 5.771 18 HE3 DTR 2 HE3 DTR 2 9.662 -1.907 4.713 19 H LYS 3 HN LYS 3 9.278 -0.780 0.267 20 HA LYS 3 HA LYS 3 11.295 1.074 1.304 21 HB2 LYS 3 HB2 LYS 3 11.864 -1.116 0.053 22 HB3 LYS 3 HB1 LYS 3 11.290 -0.309 -1.399 23 HG2 LYS 3 HG2 LYS 3 13.456 0.850 0.323 24 HG3 LYS 3 HG1 LYS 3 13.789 -0.294 -0.979 25 HD2 LYS 3 HD2 LYS 3 12.558 1.262 -2.523 26 HD3 LYS 3 HD1 LYS 3 12.526 2.433 -1.203 27 HE2 LYS 3 HE2 LYS 3 14.778 2.828 -1.317 28 HE3 LYS 3 HE1 LYS 3 15.137 1.220 -1.947 29 HZ1 LYS 3 HZ1 LYS 3 14.213 3.613 -3.390 30 HZ2 LYS 3 HZ2 LYS 3 13.877 2.078 -4.017 31 HZ3 LYS 3 HZ3 LYS 3 15.480 2.558 -3.770 32 HT5 UVR 4 HT5 UVR 4 7.331 0.081 -1.397 33 HN UVR 4 HN UVR 4 9.637 0.555 -1.765 34 HA UVR 4 HA UVR 4 9.233 3.385 -2.185 35 HB UVR 4 HB UVR 4 8.255 1.268 -4.008 36 HG1 UVR 4 HG1 UVR 4 10.168 0.706 -4.611 37 HG21 UVR 4 HG21 UVR 4 9.483 3.898 -4.721 38 HG22 UVR 4 HG22 UVR 4 7.756 3.680 -4.428 39 HG23 UVR 4 HG23 UVR 4 8.542 2.822 -5.754