*HEADER ANTIMICROBIAL PROTEIN 18-AUG-09 SMS20095 *TITLE EFFECTS OF PEPTOID RESIDUE SUBSTITUTIONS ON STRUCTURAL FLEXIBILITY AND *TITLE 2 BACTERIAL-CELL SELECTIVITY OF PISCIDIN 1 *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: MORONECIDIN; *COMPND 3 CHAIN: A; *COMPND 4 SYNONYM: CIS PIS-1[NKG], PISCIDIN-1; *COMPND 5 ENGINEERED: YES; *COMPND 6 OTHER_DETAILS: PISCIDIN 1 ANALOGUE, CIS FORM *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: MORONE SAXATILIS; *SOURCE 4 ORGANISM_COMMON: STRIPED BASS; *SOURCE 5 ORGANISM_TAXID: 34816; *SOURCE 6 OTHER_DETAILS: SYNTHESIZED BY THE STANDARD FMOC-BASED SOLID-PHASE *SOURCE 7 METHOD *KEYWDS PIS-1 NKG(CIS FORM), ANTIMICROBIAL PEPTIDE, PISCIDIN 1, PEPTOID, CELL *KEYWDS 2 SELECTIVITY, ANTIMICROBIAL PROTEIN *EXPDTA SOLUTION NMR *NUMMDL 20 *AUTHOR J.-K.KIM, S.-A.LEE, J.-Y.LEE, Y.KIM !Pis-1 [NkG] (cis) in 150mM DPC set message=off echo=off end restraints dihedral reset !! 4 assign (resid 3 and name c ) (resid 4 and name n ) (resid 4 and name ca) (resid 4 and name c ) 1.0 -60.0 25.0 2 !! 5 assign (resid 4 and name c ) (resid 5 and name n ) (resid 5 and name ca) (resid 5 and name c ) 1.0 -60.0 25.0 2 !! 6 assign (resid 5 and name c ) (resid 6 and name n ) (resid 6 and name ca) (resid 6 and name c ) 1.0 -60.0 25.0 2 !! 7 assign (resid 6 and name c ) (resid 7 and name n ) (resid 7 and name ca) (resid 7 and name c ) 1.0 -60.0 45.0 2 !! 9 assign (resid 8 and name c ) (resid 9 and name n ) (resid 9 and name ca) (resid 9 and name c ) 1.0 -60.0 45.0 2 !! 10 assign (resid 9 and name c ) (resid 10 and name n ) (resid 10 and name ca) (resid 10 and name c ) 1.0 -60.0 45.0 2 !! 11 assign (resid 10 and name c ) (resid 11 and name n ) (resid 11 and name ca) (resid 11 and name c ) 1.0 -60.0 45.0 2 !! 12 assign (resid 11 and name c ) (resid 12 and name n ) (resid 12 and name ca) (resid 12 and name c ) 1.0 -60.0 45.0 2 !! 13 assign (resid 12 and name c ) (resid 13 and name n ) (resid 13 and name ca) (resid 13 and name c ) 1.0 -60.0 45.0 2 !! 14 assign (resid 13 and name c ) (resid 14 and name n ) (resid 14 and name ca) (resid 14 and name c ) 1.0 -80.0 45.0 2 !! 15 assign (resid 14 and name c ) (resid 15 and name n ) (resid 15 and name ca) (resid 15 and name c ) 1.0 -60.0 25.0 2 !! 16 assign (resid 15 and name c ) (resid 16 and name n ) (resid 16 and name ca) (resid 16 and name c ) 1.0 -80.0 25.0 2 !! 17 assign (resid 16 and name c ) (resid 17 and name n ) (resid 17 and name ca) (resid 17 and name c ) 1.0 -60.0 25.0 2 !! 18 assign (resid 17 and name c ) (resid 18 and name n ) (resid 18 and name ca) (resid 18 and name c ) 1.0 -80.0 45.0 2 !! 19 assign (resid 18 and name c ) (resid 19 and name n ) (resid 19 and name ca) (resid 19 and name c ) 1.0 -60.0 25.0 2 !! 20 assign (resid 19 and name c ) (resid 20 and name n ) (resid 20 and name ca) (resid 20 and name c ) 1.0 -80.0 25.0 2 !! 21 assign (resid 20 and name c ) (resid 21 and name n ) (resid 21 and name ca) (resid 21 and name c ) 1.0 -80.0 45.0 2 end set message=on echo=on end ! Pis-1[NkG](cis) in 150mM DPC at 313K set message=off end ! w 4.0 2.2 1.0 ! m 3.0 1.2 0.3 ! s 2.5 0.7 0.2 !H-bond assign (resid15 and name N)(resid11 andname O ) 3.3 0.8 0.2 assign (resid18 and name N)(resid14 andname O ) 3.3 0.8 0.2 assign (resid19 and name N)(resid15 andname O ) 3.3 0.8 0.2 assign (resid20 and name N)(resid16 andname O ) 3.3 0.8 0.2 assign (resid21 and name N)(resid17 andname O ) 3.3 0.8 0.2 ! intra assign (residue 2 and name HB1) (residue 2 and name HA) 4.0 2.2 1.0 ! W assign (residue 2 and name HB2) (residue 2 and name HA) 4.0 2.2 1.0 ! W assign (residue 2 and name HN) (residue 2 and name HA) 4.0 2.2 1.0 ! W assign (residue 2 and name HN) (residue 2 and name HD#) 4.0 2.2 1.0 ! W assign (residue 2 and name HD#) (residue 2 and name HA) 3.0 1.2 0.8 ! M assign (residue 2 and name HD#) (residue 2 and name HB1) 3.0 1.2 0.3 ! M assign (residue 2 and name HD#) (residue 2 and name HB2) 3.0 1.2 0.3 ! M assign (residue 3 and name HB1) (residue 3 and name HA) 4.0 2.2 1.0 ! W assign (residue 3 and name HB2) (residue 3 and name HA) 4.0 2.2 1.0 ! W assign (residue 3 and name HD#) (residue 3 and name HA) 4.0 2.2 1.0 ! W assign (residue 3 and name HD#) (residue 3 and name HB1) 4.0 2.2 1.0 ! W assign (residue 3 and name HD#) (residue 3 and name HB2) 4.0 2.2 1.0 ! W assign (residue 3 and name HN) (residue 3 and name HA) 4.0 2.2 1.0 ! W assign (residue 3 and name HN) (residue 3 and name HB1) 4.0 2.2 1.0 ! W assign (residue 3 and name HN) (residue 3 and name HB2) 4.0 2.2 1.0 ! W assign (residue 4 and name HB2) (residue 4 and name HA) 3.0 1.2 0.3 ! M assign (residue 4 and name HD#) (residue 4 and name HB1) 3.0 1.2 0.8 ! M assign (residue 4 and name HD#) (residue 4 and name HB2) 3.0 1.2 0.8 ! M assign (residue 4 and name HB1) (residue 4 and name HA) 3.0 1.2 0.3 ! M assign (residue 4 and name HD#) (residue 4 and name HA) 3.0 1.2 0.3 ! M assign (residue 4 and name HN) (residue 4 and name HA) 2.5 0.7 0.2 ! S assign (residue 4 and name HN) (residue 4 and name HB1) 4.0 2.2 1.0 ! W assign (residue 4 and name HN) (residue 4 and name HB2) 4.0 2.2 1.0 ! W assign (residue 5 and name HN) (residue 5 and name HD#) 4.0 2.2 1.0 ! W assign (residue 5 and name HN) (residue 5 and name HG11) 4.0 2.2 1.0 ! W assign (residue 5 and name HN) (residue 5 and name HG12) 4.0 2.2 1.0 ! W assign (residue 5 and name HN) (residue 5 and name HA) 3.0 1.2 0.3 ! M assign (residue 5 and name HN) (residue 5 and name HB) 3.0 1.2 0.3 ! M assign (residue 5 and name HN) (residue 5 and name HG2#) 3.0 1.2 0.3 ! M assign (residue 6 and name HD#) (residue 6 and name HB1) 3.0 1.2 0.3 ! M assign (residue 6 and name HD#) (residue 6 and name HB2) 3.0 1.2 0.3 ! M assign (residue 6 and name HN) (residue 6 and name HB1) 4.0 2.2 1.0 ! W assign (residue 6 and name HN) (residue 6 and name HB2) 4.0 2.2 1.0 ! W assign (residue 7 and name HN) (residue 7 and name HB#) 4.0 2.2 1.0 ! W assign (residue 7 and name HN) (residue 7 and name HG#) 4.0 2.2 1.0 ! W assign (residue 7 and name HB#) (residue 7 and name HA) 4.0 2.2 1.0 ! W assign (residue 7 and name HD#) (residue 7 and name HA) 4.0 2.2 1.0 ! W assign (residue 7 and name HD#) (residue 7 and name HB#) 4.0 2.2 1.0 ! W assign (residue 7 and name HE#) (residue 7 and name HD#) 4.0 2.2 1.0 ! W assign (residue 7 and name HG#) (residue 7 and name HA) 4.0 2.2 1.0 ! W assign (residue 7 and name HB#) (residue 7 and name HD#) 3.0 1.2 0.3 ! M assign (residue 7 and name HD#) (residue 7 and name HG#) 3.0 1.2 0.3 ! M assign (residue 7 and name HG#) (residue 7 and name HD#) 3.0 1.2 0.3 ! M assign (residue 8 and name #HE) (residue 8 and name #HD) 3.0 1.2 0.3 ! M assign (residue 8 and name #HG) (residue 8 and name #HA) 3.0 1.2 0.3 ! M assign (residue 8 and name #HG) (residue 8 and name 1HB) 3.0 1.2 0.3 ! M assign (residue 8 and name #HG) (residue 8 and name #HE) 3.0 1.2 0.3 ! M assign (residue 8 and name #HA) (residue 8 and name 1HB) 4.0 2.2 1.0 ! W assign (residue 8 and name 1HB) (residue 8 and name #HA) 4.0 2.2 1.0 ! W assign (residue 8 and name 1HB) (residue 8 and name 2HB) 4.0 2.2 1.0 ! W assign (residue 8 and name 1HB) (residue 8 and name #HG) 4.0 2.2 1.0 ! W assign (residue 8 and name 2HB) (residue 8 and name #HA) 4.0 2.2 1.0 ! W assign (residue 8 and name #HD) (residue 8 and name 1HB) 4.0 2.2 1.0 ! W assign (residue 8 and name #HE) (residue 8 and name 1HB) 4.0 2.2 1.0 ! W assign (residue 8 and name #HE) (residue 8 and name #HG) 4.0 2.2 1.0 ! W assign (residue 8 and name #HG) (residue 8 and name 2HB) 4.0 2.2 1.0 ! W assign (residue 9 and name HB) (residue 9 and name HA) 2.5 0.7 0.2 ! S assign (residue 9 and name HD#) (residue 9 and name HA) 2.5 0.7 1.2 !S assign (residue 9 and name HD#) (residue 9 and name HB) 2.5 0.7 1.2 !S assign (residue 9 and name HN) (residue 9 and name HA) 4.0 2.2 1.0 ! W assign (residue 9 and name HN) (residue 9 and name HB) 4.0 2.2 1.0 ! W assign (residue 9 and name HN) (residue 9 and name HG11) 4.0 2.2 1.0 ! W assign (residue 9 and name HN) (residue 9 and name HD#) 4.0 2.2 1.0 ! W assign (residue 10 and name HN) (residue 10 and name HB) 4.0 2.2 1.0 ! W assign (residue 10 and name HG#) (residue 10 and name HA) 2.5 0.7 0.2! S assign (residue 10 and name HG#) (residue 10 and name HB) 2.5 0.7 0.2! S assign (residue 10 and name HN) (residue 10 and name HG#) 4.0 2.2 1.0 !W assign (residue 10 and name HN) (residue 10 and name HA) 4.0 2.2 1.0 ! W assign (residue 11 and name HD#) (residue 11 and name HB1) 4.0 2.2 1.0 !W assign (residue 11 and name HD#) (residue 11 and name HB2) 4.0 2.2 1.0 !W assign (residue 11 and name HN) (residue 11 and name HA) 3.0 1.2 0.3 ! M assign (residue 11 and name HN) (residue 11 and name HB1) 4.0 2.2 1.0 !W assign (residue 11 and name HN) (residue 11 and name HB2) 4.0 2.2 1.0 !W assign (residue 11 and name HD#) (residue 11 and name HA) 4.0 2.2 1.0 !W assign (residue 11 and name HD#) (residue 11 and name HN) 4.0 2.2 1.0 !W assign (residue 12 and name HG1#) (residue 12 and name HA) 2.5 0.7 0.2 !S assign (residue 12 and name HN) (residue 12 and name HG1#) 3.0 1.2 1.3 !M assign (residue 12 and name HN) (residue 12 and name HA) 3.0 1.2 0.3 ! M assign (residue 12 and name HN) (residue 12 and name HB) 3.0 1.2 0.8 ! M assign (residue 12 and name HN) (residue 12 and name HG2#) 3.0 1.2 1.3 !M assign (residue 12 and name HA) (residue 12 and name HB) 4.0 2.2 1.0 ! W assign (residue 12 and name HA) (residue 12 and name HG1#) 4.0 2.2 1.0 !W assign (residue 13 and name HN) (residue 13 and name HA1) 2.5 0.7 0.2! S assign (residue 13 and name HN) (residue 13 and name HA2) 3.0 1.2 0.3 !M assign (residue 14 and name HN) (residue 14 and name HA) 2.5 0.7 0.2 !S assign (residue 14 and name HN) (residue 14 and name HB1) 3.0 1.2 0.3 !S assign (residue 14 and name HN) (residue 14 and name HB2) 3.0 1.2 0.3 !M assign (residue 14 and name HN) (residue 14 and name HD#) 4.0 2.2 1.0 !W assign (residue 14 and name HN) (residue 14 and name HG#) 4.0 2.2 1.0 !W assign (residue 15 and name HA) (residue 15 and name HG#) 4.0 2.2 1.0 !W assign (residue 15 and name HB) (residue 15 and name HG#) 3.0 1.2 0.3 !M assign (residue 15 and name HG#) (residue 15 and name HA) 3.0 1.2 0.3 !M assign (residue 15 and name HN) (residue 15 and name HA) 2.5 0.7 0.2 !S assign (residue 15 and name HN) (residue 15 and name HB) 3.0 1.2 0.3 !M assign (residue 15 and name HN) (residue 15 and name HG#) 3.0 1.2 0.3 !M assign (residue 16 and name HN) (residue 16 and name HA) 2.5 0.7 0.2 !S assign (residue 16 and name HN) (residue 16 and name HB) 3.0 1.2 0.3 ! M assign (residue 16 and name HN) (residue 16 and name HD#) 3.0 1.2 0.3 !M assign (residue 16 and name HN) (residue 16 and name HG2#) 3.0 1.2 0.8 !M assign (residue 17 and name HN) (residue 17 and name HA) 2.5 0.7 0.2 !S assign (residue 17 and name HN) (residue 17 and name HB1) 3.0 1.2 0.3 !M assign (residue 17 and name HN) (residue 17 and name HB2) 3.0 1.2 0.3 !M assign (residue 17 and name HD#) (residue 17 and name HA) 3.0 1.2 0.3 !M assign (residue 17 and name HD#) (residue 17 and name HB1) 4.0 2.2 1.0 !W assign (residue 17 and name HD#) (residue 17 and name HB2) 4.0 2.2 1.0 !W assign (residue 18 and name HE#) (residue 18 and name HB#) 4.0 2.2 1.0 !W assign (residue 18 and name HE#) (residue 18 and name HD#) 4.0 2.2 1.0 !W assign (residue 18 and name HE#) (residue 18 and name HG1) 4.0 2.2 1.0 !W assign (residue 18 and name HE#) (residue 18 and name HG2) 4.0 2.2 1.0 !W assign (residue 18 and name HG1) (residue 18 and name HD#) 4.0 2.2 1.0 !W assign (residue 18 and name HG2) (residue 18 and name HD#) 4.0 2.2 1.0 !W assign (residue 18 and name HN) (residue 18 and name HG1) 3.0 1.2 0.3 !M assign (residue 18 and name HN) (residue 18 and name HG2) 3.0 1.2 0.3 !M assign (residue 18 and name HG2) (residue 18 and name HA) 2.5 0.7 0.2! S assign (residue 18 and name HN) (residue 18 and name HA) 2.5 0.7 0.2 !S assign (residue 18 and name HN) (residue 18 and name HB#) 2.5 0.7 0.2! S assign (residue 19 and name HD#) (residue 19 and name HA) 4.0 2.2 1.0! W assign (residue 19 and name HN) (residue 19 and name HA) 2.5 0.7 0.2 !S assign (residue 19 and name HN) (residue 19 and name HB#) 2.5 0.7 0.2! S assign (residue 19 and name HN) (residue 19 and name HD#) 4.0 2.2 1.0 !W assign (residue 19 and name HG#) (residue 19 and name HA) 3.0 1.2 0.8 !M assign (residue 19 and name HN) (residue 19 and name HG#) 3.0 1.2 0.8 !M assign (residue 19 and name HA) (residue 19 and name HB#) 4.0 2.2 1.0 !W assign (residue 20 and name HN) (residue 20 and name HA) 2.5 0.7 0.2 !S assign (residue 20 and name HN) (residue 20 and name HG1#) 3.0 1.2 0.3! M assign (residue 20 and name HN) (residue 20 and name HB) 3.0 1.2 0.3 ! M assign (residue 20 and name HN) (residue 20 and name HG2#) 3.0 1.2 1.3 !M assign (residue 20 and name HA) (residue 20 and name HG1#) 4.0 2.2 1.0 !W assign (residue 20 and name HA) (residue 20 and name HG2#) 4.0 2.2 1.0 !W assign (residue 21 and name HN) (residue 21 and name HA) 2.5 0.7 0.2 !S assign (residue 21 and name HN) (residue 21 and name HG#) 4.0 2.2 1.0 !W assign (residue 21 and name HA) (residue 21 and name HG#) 4.0 2.2 1.0 !W assign (residue 21 and name HB) (residue 21 and name HA) 4.0 2.2 1.0 ! W assign (residue 21 and name HN) (residue 21 and name HB) 3.0 1.2 0.3 ! M assign (residue 21 and name HB) (residue 21 and name HG#) 4.0 2.2 1.0 !W assign (residue 22 and name HN) (residue 22 and name HA1) 2.5 0.7 0.2! S assign (residue 22 and name HN) (residue 22 and name HA2) 2.5 0.7 0.2! S ! i+1 assign (residue 3 and name HN) (residue 2 and name HB2) 4.0 2.2 1.0 ! W assign (residue 4 and name HB1) (residue 5 and name HA) 4.0 2.2 1.0 ! W assign (residue 4 and name HB2) (residue 5 and name HA) 4.0 2.2 1.0 ! W assign (residue 4 and name HN) (residue 3 and name HA) 4.0 2.2 1.0 ! W assign (residue 5 and name HN) (residue 4 and name HB1) 4.0 2.2 1.0 ! W assign (residue 5 and name HN) (residue 4 and name HB2) 4.0 2.2 1.0 ! W assign (residue 5 and name HN) (residue 4 and name HN) 4.0 2.2 1.0 ! W assign (residue 5 and name HD#) (residue 6 and name HB1) 4.0 2.2 1.0 ! W assign (residue 5 and name HG2#) (residue 6 and name HB1) 4.0 2.2 1.0 ! W assign (residue 6 and name HN) (residue 5 and name HB) 4.0 2.2 1.0 ! W assign (residue 6 and name HN) (residue 5 and name HD#) 4.0 2.2 1.0 ! W assign (residue 6 and name HN) (residue 5 and name HG12) 4.0 2.2 1.0 ! W assign (residue 6 and name HN) (residue 5 and name HN) 4.0 2.2 1.0 ! W assign (residue 6 and name HN) (residue 7 and name HN) 4.0 2.2 1.0 ! W assign (residue 6 and name HN) (residue 5 and name HA) 3.0 1.2 0.3! M assign (residue 7 and name HN) (residue 6 and name HB1) 4.0 2.2 1.0 ! W assign (residue 7 and name HN) (residue 6 and name HB2) 4.0 2.2 1.0 ! W assign (residue 9 and name HB) (residue 8 and name #HA) 4.0 2.2 1.5 ! W assign (residue 9 and name HD#) (residue 8 and name #HA) 4.0 2.2 1.0 ! W assign (residue 9 and name HN) (residue 8 and name #HA) 4.0 2.2 1.0 ! W assign (residue 10 and name HN) (residue 9 and name HG11) 4.0 2.2 1.0 ! W assign (residue 10 and name HN) (residue 9 and name HA) 2.5 0.7 0.2 ! S assign (residue 11 and name HN) (residue 10 and name HB) 4.0 2.2 1.0 ! W assign (residue 11 and name HN) (residue 10 and name HN) 4.0 2.2 1.0 ! W assign (residue 11 and name HN) (residue 10 and name HA) 3.0 1.2 0.3! M assign (residue 11 and name HN) (residue 10 and name HG#) 4.0 2.2 1.0 ! W assign (residue 12 and name HN) (residue 11 and name HB2) 4.0 2.2 1.0 ! W assign (residue 12 and name HN) (residue 13 and name HN) 3.0 1.2 0.3! M assign (residue 12 and name HN) (residue 11 and name HA) 3.0 1.2 0.3! M assign (residue 12 and name HB) (residue 11 and name HB1) 4.0 2.2 1.0 ! W assign (residue 12 and name HB) (residue 13 and name HA2) 4.0 2.2 1.0 ! W assign (residue 12 and name HN) (residue 11 and name HN) 4.0 2.2 1.0 ! W assign (residue 13 and name HA1) (residue 14 and name HA) 4.0 2.2 1.0 ! W assign (residue 13 and name HN) (residue 12 and name HB) 4.0 2.2 1.0 ! W assign (residue 13 and name HN) (residue 12 and name HA) 3.0 1.2 0.3! M assign (residue 13 and name HN) (residue 12 and name HG1#) 4.0 2.2 1.0 !W assign (residue 13 and name HN) (residue 12 and name HG2#) 4.0 2.2 1.0 !W assign (residue 14 and name HB1) (residue 13 and name HA1) 4.0 2.2 1.0 !W assign (residue 14 and name HB1) (residue 15 and name HB) 4.0 2.2 1.0 ! W assign (residue 14 and name HN) (residue 13 and name HA1) 3.0 1.2 0.3! M assign (residue 14 and name HN) (residue 13 and name HN) 3.0 1.2 0.3! M assign (residue 14 and name HN) (residue 15 and name HN) 2.5 0.7 0.2 !S assign (residue 15 and name HN) (residue 14 and name HB1) 2.5 0.7 0.2 !S assign (residue 15 and name HN) (residue 16 and name HN) 2.5 0.7 0.2 !S assign (residue 16 and name HG2#) (residue 17 and name HA) 3.0 1.2 0.3! M assign (residue 16 and name HN) (residue 15 and name HA) 3.0 1.2 0.3! M assign (residue 16 and name HN) (residue 15 and name HB) 3.0 1.2 0.3! M assign (residue 17 and name HB2) (residue 18 and name HA) 4.0 2.2 1.0 ! W assign (residue 17 and name HN) (residue 16 and name HA) 3.0 1.2 0.3! M assign (residue 17 and name HN) (residue 16 and name HB) 3.0 1.2 0.3! M assign (residue 17 and name HN) (residue 18 and name HN) 3.0 1.2 0.3! M assign (residue 17 and name HN) (residue 16 and name HN) 4.0 2.2 1.0 ! W assign (residue 18 and name HB#) (residue 17 and name HB1) 4.0 2.2 1.5 !W assign (residue 18 and name HB#) (residue 17 and name HB2) 4.0 2.2 1.5 !W assign (residue 18 and name HN) (residue 17 and name HB1) 4.0 2.2 1.0 ! W assign (residue 18 and name HN) (residue 17 and name HA) 3.0 1.2 0.3! M assign (residue 18 and name HN) (residue 17 and name HB2) 3.0 1.2 0.3! M assign (residue 19 and name HN) (residue 18 and name HB#) 3.0 1.2 0.3! M assign (residue 19 and name HN) (residue 18 and name HN) 3.0 1.2 0.3! M assign (residue 19 and name HN) (residue 20 and name HN) 3.0 1.2 0.3! M assign (residue 19 and name HN) (residue 18 and name HA) 3.0 1.2 0.3! M assign (residue 19 and name HA) (residue 18 and name HB#) 4.0 2.2 1.0 ! W assign (residue 19 and name HN) (residue 18 and name HG2) 4.0 2.2 1.0 ! W assign (residue 20 and name HN) (residue 19 and name HB#) 4.0 2.2 1.0 ! W assign (residue 20 and name HN) (residue 19 and name HG#) 4.0 2.2 1.0 ! W assign (residue 20 and name HB) (residue 21 and name HA) 4.0 2.2 1.5 ! W assign (residue 20 and name HN) (residue 19 and name HA) 3.0 1.2 0.3! M assign (residue 20 and name HN) (residue 19 and name HD#) 4.0 2.2 1.0 ! W assign (residue 20 and name HG2#) (residue 21 and name HA) 4.0 2.2 1.0 !W assign (residue 20 and name HN) (residue 21 and name HN) 3.0 1.2 0.3! M assign (residue 21 and name HA) (residue 20 and name HG1#) 4.0 2.2 2.5 !W assign (residue 21 and name HN) (residue 20 and name HA) 3.0 1.2 0.3! M assign (residue 21 and name HN) (residue 22 and name HN) 3.0 1.2 0.3! M assign (residue 21 and name HN) (residue 20 and name HB) 3.0 1.2 1.3 ! M assign (residue 21 and name HN) (residue 20 and name HG1#) 3.0 1.2 1.3 !M assign (residue 21 and name HN) (residue 20 and name HG2#) 3.0 1.2 1.3 !M assign (residue 22 and name HN) (residue 21 and name HA) 3.0 1.2 0.3! M assign (residue 22 and name HN) (residue 21 and name HB) 4.0 2.2 1.0 ! W assign (residue 22 and name HN) (residue 21 and name HG#) 4.0 2.2 1.0 ! W ! i+2,3,4 assign (residue 4 and name HD#) (residue 2 and name HB2) 4.0 2.2 2.5 ! W assign (residue 7 and name HN) (residue 5 and name HB) 4.0 2.2 1.0 ! W assign (residue 11 and name HN) (residue 9 and name HA) 4.0 2.2 2.0 ! W assign (residue 12 and name HG2#) (residue 10 and name HA) 4.0 2.2 2.0 !W assign (residue 12 and name HN) (residue 10 and name HA) 4.0 2.2 2.0 ! W assign (residue 13 and name HN) (residue 11 and name HA) 4.0 2.2 1.0 ! W assign (residue 13 and name HN) (residue 11 and name HB1) 4.0 2.2 2.5 ! W assign (residue 13 and name HN) (residue 11 and name HB2) 4.0 2.2 2.5 ! W assign (residue 15 and name HN) (residue 13 and name HN) 4.0 2.2 1.5 ! W assign (residue 14 and name HN) (residue 12 and name HA) 4.0 2.2 2.0 ! W assign (residue 14 and name HN) (residue 12 and name HN) 4.0 2.2 1.0 ! W assign (residue 17 and name HN) (residue 15 and name HB) 4.0 2.2 1.0 ! W assign (residue 17 and name HN) (residue 19 and name HN) 4.0 2.2 2.0 ! W assign (residue 18 and name HN) (residue 16 and name HA) 4.0 2.2 1.5 ! W assign (residue 19 and name HN) (residue 17 and name HA) 4.0 2.2 2.0 ! W assign (residue 20 and name HN) (residue 18 and name HB#) 4.0 2.2 2.0 ! W assign (residue 20 and name HN) (residue 18 and name HA) 4.0 2.2 2.0! W assign (residue 21 and name HN) (residue 19 and name HB#) 4.0 2.2 2.5 ! W assign (residue 22 and name HN) (residue 20 and name HB) 4.0 2.2 2.0 ! W assign (residue 12 and name HN) (residue 9 and name HA) 4.0 2.2 2.0 ! W assign (residue 12 and name HN) (residue 9 and name HB) 4.0 2.2 2.0 ! W assign (residue 12 and name HA) (residue 15 and name HA) 4.0 2.2 2.5 ! W assign (residue 14 and name HN) (residue 11 and name HA) 4.0 2.2 2.0 ! W assign (residue 14 and name HB1) (residue 17 and name HB2) 4.0 2.2 1.0 !W assign (residue 14 and name HB2) (residue 17 and name HB2) 4.0 2.2 1.0 !W assign (residue 14 and name HD#) (residue 17 and name HB1) 4.0 2.2 1.0 !W assign (residue 14 and name HG#) (residue 17 and name HB2) 4.0 2.2 1.0 !W assign (residue 15 and name HN) (residue 12 and name HA) 4.0 2.2 2.5 ! W assign (residue 16 and name HN) (residue 13 and name HA1) 4.0 2.2 1.0 ! W assign (residue 16 and name HB) (residue 13 and name HA1) 4.0 2.2 1.0 ! W assign (residue 16 and name HN) (residue 13 and name HA2) 4.0 2.2 1.0 ! W assign (residue 17 and name HN) (residue 14 and name HA) 4.0 2.2 1.0 ! W assign (residue 17 and name HB2) (residue 14 and name HB1) 4.0 2.2 1.0 !W assign (residue 18 and name HB#) (residue 21 and name HA) 4.0 2.2 2.0 ! W assign (residue 18 and name HA) (residue 15 and name HA) 4.0 2.2 1.5 ! W assign (residue 19 and name HB#) (residue 16 and name HA) 4.0 2.2 2.0 ! W assign (residue 19 and name HN) (residue 16 and name HA) 4.0 2.2 2.0 ! W assign (residue 20 and name HN) (residue 17 and name HA) 4.0 2.2 1.5 ! W assign (residue 21 and name HN) (residue 18 and name HA) 4.0 2.2 2.0 ! W assign (residue 21 and name HN) (residue 18 and name HB#) 4.0 2.2 2.5 ! W assign (residue 13 and name HN) (residue 9 and name HA) 4.0 2.2 2.0 ! W assign (residue 13 and name HN) (residue 9 and name HB) 4.0 2.2 2.0 ! W assign (residue 15 and name HN) (residue 11 and name HA) 4.0 2.2 2.0 ! W assign (residue 16 and name HN) (residue 12 and name HA) 4.0 2.2 2.5 ! W assign (residue 20 and name HN) (residue 16 and name HA) 4.0 2.2 1.5 ! W assign (residue 21 and name HN) (residue 17 and name HD#) 4.0 2.2 2.5 ! W assign (residue 22 and name HN) (residue 18 and name HA) 4.0 2.2 2.0 ! W Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 PHE 1 1HT PHE 1 -13.000 6.357 -0.124 2 H2 PHE 1 2HT PHE 1 -12.886 5.985 -1.777 3 H3 PHE 1 3HT PHE 1 -13.672 7.406 -1.275 4 HA PHE 1 HA PHE 1 -11.524 7.990 -2.113 5 HB2 PHE 1 2HB PHE 1 -11.434 8.042 0.915 6 HB3 PHE 1 1HB PHE 1 -10.699 9.196 -0.199 7 HD1 PHE 1 1HD PHE 1 -12.318 10.420 -1.844 8 HD2 PHE 1 2HD PHE 1 -13.586 8.448 1.755 9 HE1 PHE 1 1HE PHE 1 -14.414 11.746 -1.856 10 HE2 PHE 1 2HE PHE 1 -15.682 9.774 1.743 11 HZ PHE 1 HZ PHE 1 -16.096 11.423 -0.062 12 H PHE 2 H PHE 2 -11.172 5.859 0.737 13 HA PHE 2 HA PHE 2 -9.035 4.401 -0.611 14 HB2 PHE 2 2HB PHE 2 -7.941 6.346 0.545 15 HB3 PHE 2 1HB PHE 2 -8.534 5.699 2.075 16 HD1 PHE 2 2HD PHE 2 -6.605 4.686 -0.973 17 HD2 PHE 2 1HD PHE 2 -7.256 4.114 3.234 18 HE1 PHE 2 2HE PHE 2 -4.676 3.131 -0.887 19 HE2 PHE 2 1HE PHE 2 -5.326 2.558 3.321 20 HZ PHE 2 HZ PHE 2 -4.036 2.067 1.260 21 H HIS 3 H HIS 3 -11.565 3.510 0.026 22 HA HIS 3 HA HIS 3 -11.570 2.165 2.576 23 HB2 HIS 3 2HB HIS 3 -13.469 0.961 0.877 24 HB3 HIS 3 1HB HIS 3 -13.761 2.182 2.116 25 HD2 HIS 3 2HD HIS 3 -12.729 2.237 -1.739 26 HE1 HIS 3 1HE HIS 3 -14.918 5.729 -0.824 27 HE2 HIS 3 2HE HIS 3 -13.777 4.433 -2.686 28 H HIS 4 H HIS 4 -9.919 1.620 -0.243 29 HA HIS 4 HA HIS 4 -10.072 -0.971 -0.997 30 HB2 HIS 4 2HB HIS 4 -7.504 0.482 -0.315 31 HB3 HIS 4 1HB HIS 4 -7.634 -0.948 -1.340 32 HD2 HIS 4 2HD HIS 4 -10.618 1.104 -2.254 33 HE1 HIS 4 1HE HIS 4 -7.556 2.567 -4.766 34 HE2 HIS 4 2HE HIS 4 -10.064 2.537 -4.365 35 H ILE 5 H ILE 5 -10.954 -2.170 0.779 36 HA ILE 5 HA ILE 5 -9.283 -2.637 3.104 37 HB ILE 5 HB ILE 5 -11.635 -2.523 3.510 38 HG12 ILE 5 2HG1 ILE 5 -10.101 -4.562 4.404 39 HG13 ILE 5 1HG1 ILE 5 -11.786 -4.360 4.874 40 HG21 ILE 5 1HG2 ILE 5 -13.140 -4.270 2.394 41 HG22 ILE 5 2HG2 ILE 5 -11.809 -4.541 1.270 42 HG23 ILE 5 3HG2 ILE 5 -12.571 -2.954 1.366 43 HD11 ILE 5 3HD1 ILE 5 -11.002 -6.686 3.974 44 HD12 ILE 5 1HD1 ILE 5 -11.097 -5.918 2.391 45 HD13 ILE 5 2HD1 ILE 5 -12.534 -6.027 3.405 46 H PHE 6 H PHE 6 -9.531 -3.896 -0.003 47 HA PHE 6 HA PHE 6 -9.033 -6.647 0.508 48 HB2 PHE 6 2HB PHE 6 -8.893 -6.882 -1.767 49 HB3 PHE 6 1HB PHE 6 -9.717 -5.326 -1.704 50 HD1 PHE 6 2HD PHE 6 -8.288 -3.196 -1.777 51 HD2 PHE 6 1HD PHE 6 -6.767 -7.088 -2.771 52 HE1 PHE 6 2HE PHE 6 -6.400 -2.147 -2.995 53 HE2 PHE 6 1HE PHE 6 -4.879 -6.039 -3.990 54 HZ PHE 6 HZ PHE 6 -4.697 -3.569 -4.104 55 H ARG 7 H ARG 7 -7.370 -4.795 2.051 56 HA ARG 7 HA ARG 7 -4.676 -5.149 0.996 57 HB2 ARG 7 2HB ARG 7 -5.831 -3.814 3.439 58 HB3 ARG 7 1HB ARG 7 -4.094 -4.054 3.258 59 HG2 ARG 7 2HG ARG 7 -5.710 -2.786 1.050 60 HG3 ARG 7 1HG ARG 7 -5.130 -1.819 2.405 61 HD2 ARG 7 2HD ARG 7 -3.155 -1.639 1.346 62 HD3 ARG 7 1HD ARG 7 -2.919 -3.365 1.589 63 HE ARG 7 HE ARG 7 -3.417 -3.696 -0.653 64 HH11 ARG 7 1HH2 ARG 7 -4.411 -0.552 0.397 65 HH12 ARG 7 2HH2 ARG 7 -4.803 0.007 -1.195 66 HH21 ARG 7 1HH1 ARG 7 -3.925 -2.970 -2.741 67 HH22 ARG 7 2HH1 ARG 7 -4.531 -1.364 -2.972 68 2HA UVR 8 2HA UVR 8 -1.832 -5.479 3.023 69 1HA UVR 8 1HA UVR 8 -2.899 -5.058 1.684 70 1HB UVR 8 1HB UVR 8 -4.354 -8.621 3.369 71 2HB UVR 8 2HB UVR 8 -3.578 -8.659 1.783 72 1HG UVR 8 1HG UVR 8 -1.388 -8.135 3.393 73 2HG UVR 8 2HG UVR 8 -2.389 -9.016 4.572 74 1HD UVR 8 1HD UVR 8 -2.385 -10.375 1.946 75 2HD UVR 8 2HD UVR 8 -0.707 -10.128 2.483 76 1HE UVR 8 1HE UVR 8 -0.989 -12.045 3.693 77 2HE UVR 8 2HE UVR 8 -1.989 -11.103 4.839 78 2HZ UVR 8 2HZ UVR 8 -2.871 -12.721 2.506 79 1HZ UVR 8 1HZ UVR 8 -3.257 -12.941 4.080 80 H ILE 9 H ILE 9 -2.100 -5.427 -0.208 81 HA ILE 9 HA ILE 9 -0.591 -7.753 -0.988 82 HB ILE 9 HB ILE 9 -1.810 -5.461 -2.311 83 HG12 ILE 9 2HG1 ILE 9 -2.234 -7.213 -4.026 84 HG13 ILE 9 1HG1 ILE 9 -1.232 -8.326 -3.093 85 HG21 ILE 9 1HG2 ILE 9 0.727 -6.690 -3.419 86 HG22 ILE 9 2HG2 ILE 9 0.487 -4.997 -2.987 87 HG23 ILE 9 3HG2 ILE 9 -0.386 -5.690 -4.351 88 HD11 ILE 9 3HD1 ILE 9 -3.581 -6.906 -1.839 89 HD12 ILE 9 1HD1 ILE 9 -2.752 -8.359 -1.280 90 HD13 ILE 9 2HD1 ILE 9 -3.785 -8.427 -2.708 91 H VAL 10 H VAL 10 1.517 -8.038 -0.696 92 HA VAL 10 HA VAL 10 3.280 -6.305 0.490 93 HB VAL 10 HB VAL 10 4.542 -7.968 -1.577 94 HG11 VAL 10 1HG1 VAL 10 5.822 -7.157 0.297 95 HG12 VAL 10 2HG1 VAL 10 5.615 -8.893 0.527 96 HG13 VAL 10 3HG1 VAL 10 4.625 -7.757 1.444 97 HG21 VAL 10 3HG2 VAL 10 3.824 -10.074 -0.298 98 HG22 VAL 10 1HG2 VAL 10 2.615 -9.367 -1.370 99 HG23 VAL 10 2HG2 VAL 10 2.517 -9.096 0.370 100 H HIS 11 H HIS 11 1.856 -5.851 -2.483 101 HA HIS 11 HA HIS 11 4.077 -4.384 -3.677 102 HB2 HIS 11 2HB HIS 11 2.179 -5.858 -4.854 103 HB3 HIS 11 1HB HIS 11 1.360 -4.298 -4.876 104 HD2 HIS 11 2HD HIS 11 5.207 -5.044 -5.627 105 HE1 HIS 11 1HE HIS 11 3.542 -2.881 -8.848 106 HE2 HIS 11 2HE HIS 11 5.679 -3.900 -7.927 107 H VAL 12 H VAL 12 0.712 -3.453 -3.617 108 HA VAL 12 HA VAL 12 1.078 -0.719 -3.514 109 HB VAL 12 HB VAL 12 -1.233 -0.592 -2.689 110 HG11 VAL 12 1HG1 VAL 12 -2.157 -1.444 -4.626 111 HG12 VAL 12 2HG1 VAL 12 -1.274 -2.965 -4.502 112 HG13 VAL 12 3HG1 VAL 12 -0.452 -1.513 -5.073 113 HG21 VAL 12 3HG2 VAL 12 -2.172 -3.139 -2.476 114 HG22 VAL 12 1HG2 VAL 12 -1.671 -2.170 -1.089 115 HG23 VAL 12 2HG2 VAL 12 -0.555 -3.339 -1.798 116 H GLY 13 H GLY 13 2.045 -2.884 -1.209 117 HA2 GLY 13 2HA GLY 13 1.661 -1.026 1.047 118 HA3 GLY 13 1HA GLY 13 2.093 -2.728 1.182 119 H LYS 14 H LYS 14 4.230 -3.199 -0.156 120 HA LYS 14 HA LYS 14 6.349 -2.062 1.218 121 HB2 LYS 14 2HB LYS 14 6.603 -4.171 0.062 122 HB3 LYS 14 1HB LYS 14 6.308 -3.395 -1.494 123 HG2 LYS 14 2HG LYS 14 8.721 -3.735 -1.151 124 HG3 LYS 14 1HG LYS 14 8.341 -2.013 -1.178 125 HD2 LYS 14 2HD LYS 14 8.565 -1.801 1.162 126 HD3 LYS 14 1HD LYS 14 8.421 -3.540 1.422 127 HE2 LYS 14 2HE LYS 14 10.723 -3.196 1.668 128 HE3 LYS 14 1HE LYS 14 10.601 -3.675 -0.024 129 HZ1 LYS 14 3HZ LYS 14 10.714 -1.426 -0.709 130 HZ2 LYS 14 1HZ LYS 14 11.973 -1.655 0.405 131 HZ3 LYS 14 2HZ LYS 14 10.553 -0.852 0.882 132 H THR 15 H THR 15 4.887 -1.143 -1.854 133 HA THR 15 HA THR 15 6.800 0.740 -2.654 134 HB THR 15 HB THR 15 3.887 0.366 -3.257 135 HG1 THR 15 1HG THR 15 4.972 -0.921 -4.534 136 HG21 THR 15 3HG2 THR 15 5.687 2.656 -4.050 137 HG22 THR 15 1HG2 THR 15 4.062 2.730 -3.367 138 HG23 THR 15 2HG2 THR 15 4.297 2.181 -5.027 139 H ILE 16 H ILE 16 3.742 1.178 -0.984 140 HA ILE 16 HA ILE 16 3.900 3.906 -0.516 141 HB ILE 16 HB ILE 16 2.176 1.820 0.210 142 HG12 ILE 16 2HG1 ILE 16 0.701 3.697 0.907 143 HG13 ILE 16 1HG1 ILE 16 2.090 4.783 0.856 144 HG21 ILE 16 1HG2 ILE 16 2.999 3.379 2.676 145 HG22 ILE 16 2HG2 ILE 16 3.485 1.713 2.365 146 HG23 ILE 16 3HG2 ILE 16 1.779 2.110 2.578 147 HD11 ILE 16 3HD1 ILE 16 1.777 5.074 -1.351 148 HD12 ILE 16 1HD1 ILE 16 0.407 3.963 -1.311 149 HD13 ILE 16 2HD1 ILE 16 2.033 3.347 -1.609 150 H HIS 17 H HIS 17 5.284 1.219 1.179 151 HA HIS 17 HA HIS 17 6.167 2.519 3.482 152 HB2 HIS 17 2HB HIS 17 6.544 -0.041 2.212 153 HB3 HIS 17 1HB HIS 17 8.070 0.546 2.868 154 HD2 HIS 17 2HD HIS 17 7.687 1.457 5.741 155 HE1 HIS 17 1HE HIS 17 4.675 -1.439 6.350 156 HE2 HIS 17 2HE HIS 17 6.264 0.168 7.510 157 H ARG 18 H ARG 18 7.698 1.987 0.386 158 HA ARG 18 HA ARG 18 10.173 3.153 0.992 159 HB2 ARG 18 2HB ARG 18 8.732 2.621 -1.582 160 HB3 ARG 18 1HB ARG 18 10.297 3.437 -1.556 161 HG2 ARG 18 2HG ARG 18 10.183 1.013 0.112 162 HG3 ARG 18 1HG ARG 18 9.963 0.709 -1.611 163 HD2 ARG 18 2HD ARG 18 12.075 1.483 -2.160 164 HD3 ARG 18 1HD ARG 18 12.155 2.561 -0.770 165 HE ARG 18 HE ARG 18 12.823 0.723 0.574 166 HH11 ARG 18 1HH2 ARG 18 12.180 -0.110 -2.724 167 HH12 ARG 18 2HH2 ARG 18 12.985 -1.641 -2.638 168 HH21 ARG 18 1HH1 ARG 18 13.878 -1.283 0.693 169 HH22 ARG 18 2HH1 ARG 18 13.945 -2.306 -0.703 170 H LEU 19 H LEU 19 7.240 4.458 -0.409 171 HA LEU 19 HA LEU 19 7.980 6.958 -1.188 172 HB2 LEU 19 2HB LEU 19 5.517 5.830 -0.003 173 HB3 LEU 19 1HB LEU 19 5.666 7.587 0.055 174 HG LEU 19 HG LEU 19 4.558 6.628 -2.040 175 HD11 LEU 19 1HD1 LEU 19 5.378 8.394 -3.315 176 HD12 LEU 19 2HD1 LEU 19 7.043 8.129 -2.796 177 HD13 LEU 19 3HD1 LEU 19 5.889 8.891 -1.702 178 HD21 LEU 19 3HD2 LEU 19 5.747 5.312 -3.496 179 HD22 LEU 19 1HD2 LEU 19 6.627 4.879 -2.030 180 HD23 LEU 19 2HD2 LEU 19 7.277 6.104 -3.121 181 H VAL 20 H VAL 20 7.250 5.921 2.067 182 HA VAL 20 HA VAL 20 7.795 8.395 3.317 183 HB VAL 20 HB VAL 20 7.046 7.355 5.158 184 HG11 VAL 20 1HG1 VAL 20 6.600 4.888 3.511 185 HG12 VAL 20 2HG1 VAL 20 5.760 6.387 3.112 186 HG13 VAL 20 3HG1 VAL 20 5.526 5.639 4.691 187 HG21 VAL 20 3HG2 VAL 20 8.967 5.149 4.423 188 HG22 VAL 20 1HG2 VAL 20 7.835 4.980 5.765 189 HG23 VAL 20 2HG2 VAL 20 9.054 6.254 5.794 190 H THR 21 H THR 21 9.778 6.159 1.881 191 HA THR 21 HA THR 21 11.978 5.709 3.380 192 HB THR 21 HB THR 21 11.880 6.647 0.511 193 HG1 THR 21 1HG THR 21 11.011 4.680 0.631 194 HG21 THR 21 3HG2 THR 21 14.203 5.380 0.588 195 HG22 THR 21 1HG2 THR 21 14.172 5.885 2.278 196 HG23 THR 21 2HG2 THR 21 14.100 7.093 0.995 197 H GLY 22 H GLY 22 10.683 8.751 2.715 198 HA2 GLY 22 2HA GLY 22 11.532 10.923 2.854 199 HA3 GLY 22 1HA GLY 22 12.052 10.302 4.418 Start of MODEL 2 1 H1 PHE 1 1HT PHE 1 -17.783 -4.629 4.084 2 H2 PHE 1 2HT PHE 1 -19.105 -5.691 4.167 3 H3 PHE 1 3HT PHE 1 -18.756 -4.660 5.473 4 HA PHE 1 HA PHE 1 -20.011 -4.049 2.895 5 HB2 PHE 1 2HB PHE 1 -20.428 -3.008 5.713 6 HB3 PHE 1 1HB PHE 1 -21.482 -2.727 4.327 7 HD1 PHE 1 1HD PHE 1 -22.736 -4.625 3.298 8 HD2 PHE 1 2HD PHE 1 -20.479 -5.083 6.924 9 HE1 PHE 1 1HE PHE 1 -23.934 -6.742 3.777 10 HE2 PHE 1 2HE PHE 1 -21.677 -7.201 7.402 11 HZ PHE 1 HZ PHE 1 -23.405 -8.031 5.828 12 H PHE 2 H PHE 2 -17.146 -3.345 4.217 13 HA PHE 2 HA PHE 2 -16.888 -0.859 2.795 14 HB2 PHE 2 2HB PHE 2 -17.906 -0.441 5.230 15 HB3 PHE 2 1HB PHE 2 -16.201 -0.542 5.674 16 HD1 PHE 2 2HD PHE 2 -18.497 1.103 3.214 17 HD2 PHE 2 1HD PHE 2 -14.804 1.321 5.396 18 HE1 PHE 2 2HE PHE 2 -18.140 3.411 2.379 19 HE2 PHE 2 1HE PHE 2 -14.446 3.628 4.561 20 HZ PHE 2 HZ PHE 2 -16.114 4.673 3.052 21 H HIS 3 H HIS 3 -15.411 -2.601 1.919 22 HA HIS 3 HA HIS 3 -13.133 -3.441 3.399 23 HB2 HIS 3 2HB HIS 3 -14.201 -3.828 0.770 24 HB3 HIS 3 1HB HIS 3 -12.509 -3.355 0.620 25 HD2 HIS 3 2HD HIS 3 -13.782 -5.599 3.617 26 HE1 HIS 3 1HE HIS 3 -11.176 -7.901 1.222 27 HE2 HIS 3 2HE HIS 3 -12.512 -7.869 3.381 28 H HIS 4 H HIS 4 -11.751 -2.001 4.245 29 HA HIS 4 HA HIS 4 -11.300 0.604 3.602 30 HB2 HIS 4 2HB HIS 4 -9.104 -1.318 4.391 31 HB3 HIS 4 1HB HIS 4 -9.139 0.424 4.660 32 HD2 HIS 4 2HD HIS 4 -12.614 -0.553 5.482 33 HE1 HIS 4 1HE HIS 4 -10.517 -1.242 9.081 34 HE2 HIS 4 2HE HIS 4 -12.823 -0.999 8.046 35 H ILE 5 H ILE 5 -10.480 1.704 1.945 36 HA ILE 5 HA ILE 5 -9.464 0.285 -0.347 37 HB ILE 5 HB ILE 5 -10.302 2.045 -1.455 38 HG12 ILE 5 2HG1 ILE 5 -8.622 3.725 0.430 39 HG13 ILE 5 1HG1 ILE 5 -8.275 3.336 -1.256 40 HG21 ILE 5 1HG2 ILE 5 -11.850 3.449 -0.279 41 HG22 ILE 5 2HG2 ILE 5 -10.971 3.242 1.237 42 HG23 ILE 5 3HG2 ILE 5 -11.857 1.887 0.540 43 HD11 ILE 5 3HD1 ILE 5 -10.805 4.505 -1.337 44 HD12 ILE 5 1HD1 ILE 5 -9.286 5.286 -1.776 45 HD13 ILE 5 2HD1 ILE 5 -9.928 5.464 -0.143 46 H PHE 6 H PHE 6 -8.265 2.354 2.155 47 HA PHE 6 HA PHE 6 -5.739 2.943 1.012 48 HB2 PHE 6 2HB PHE 6 -5.260 4.004 3.014 49 HB3 PHE 6 1HB PHE 6 -7.025 4.026 3.021 50 HD1 PHE 6 1HD PHE 6 -7.335 0.988 3.550 51 HD2 PHE 6 2HD PHE 6 -4.974 4.050 5.419 52 HE1 PHE 6 1HE PHE 6 -7.335 -0.304 5.669 53 HE2 PHE 6 2HE PHE 6 -4.975 2.759 7.536 54 HZ PHE 6 HZ PHE 6 -6.157 0.583 7.661 55 H ARG 7 H ARG 7 -6.050 0.281 0.528 56 HA ARG 7 HA ARG 7 -5.039 -1.538 2.380 57 HB2 ARG 7 2HB ARG 7 -4.463 -1.561 -0.592 58 HB3 ARG 7 1HB ARG 7 -4.508 -2.948 0.496 59 HG2 ARG 7 2HG ARG 7 -6.960 -1.315 0.527 60 HG3 ARG 7 1HG ARG 7 -6.632 -2.098 -1.019 61 HD2 ARG 7 2HD ARG 7 -6.298 -4.258 0.230 62 HD3 ARG 7 1HD ARG 7 -6.842 -3.436 1.689 63 HE ARG 7 HE ARG 7 -9.027 -3.341 0.782 64 HH11 ARG 7 1HH2 ARG 7 -6.693 -4.736 -1.357 65 HH12 ARG 7 2HH2 ARG 7 -7.873 -5.422 -2.422 66 HH21 ARG 7 1HH1 ARG 7 -10.583 -4.237 -0.610 67 HH22 ARG 7 2HH1 ARG 7 -10.077 -5.140 -2.000 68 2HA UVR 8 2HA UVR 8 -3.925 -3.232 2.182 69 1HA UVR 8 1HA UVR 8 -3.050 -3.109 3.714 70 1HB UVR 8 1HB UVR 8 -1.002 -0.213 2.406 71 2HB UVR 8 2HB UVR 8 -1.769 -0.690 3.923 72 1HG UVR 8 1HG UVR 8 -0.386 -3.004 3.360 73 2HG UVR 8 2HG UVR 8 0.666 -1.862 2.489 74 1HD UVR 8 1HD UVR 8 0.036 -0.691 5.070 75 2HD UVR 8 2HD UVR 8 0.477 -2.382 5.398 76 1HE UVR 8 1HE UVR 8 2.468 -1.618 3.575 77 2HE UVR 8 2HE UVR 8 2.195 -0.080 4.447 78 2HZ UVR 8 2HZ UVR 8 2.368 -2.527 6.055 79 1HZ UVR 8 1HZ UVR 8 3.753 -2.060 5.322 80 H ILE 9 H ILE 9 -2.656 -4.083 0.356 81 HA ILE 9 HA ILE 9 -1.540 -6.647 1.035 82 HB ILE 9 HB ILE 9 -2.430 -5.284 -1.398 83 HG12 ILE 9 2HG1 ILE 9 -3.334 -7.582 -1.813 84 HG13 ILE 9 1HG1 ILE 9 -2.557 -8.107 -0.319 85 HG21 ILE 9 1HG2 ILE 9 -1.273 -6.990 -2.841 86 HG22 ILE 9 2HG2 ILE 9 -0.291 -7.425 -1.443 87 HG23 ILE 9 3HG2 ILE 9 -0.177 -5.805 -2.130 88 HD11 ILE 9 3HD1 ILE 9 -4.277 -5.680 -0.158 89 HD12 ILE 9 1HD1 ILE 9 -4.048 -6.977 1.016 90 HD13 ILE 9 2HD1 ILE 9 -5.098 -7.226 -0.380 91 H VAL 10 H VAL 10 0.520 -7.459 0.336 92 HA VAL 10 HA VAL 10 2.729 -6.046 1.121 93 HB VAL 10 HB VAL 10 2.504 -8.215 -0.962 94 HG11 VAL 10 1HG1 VAL 10 5.052 -8.384 -0.041 95 HG12 VAL 10 2HG1 VAL 10 4.823 -6.636 0.005 96 HG13 VAL 10 3HG1 VAL 10 4.611 -7.512 -1.510 97 HG21 VAL 10 3HG2 VAL 10 1.964 -9.258 1.023 98 HG22 VAL 10 1HG2 VAL 10 2.819 -8.067 2.002 99 HG23 VAL 10 2HG2 VAL 10 3.721 -9.328 1.162 100 H HIS 11 H HIS 11 2.589 -6.860 -2.258 101 HA HIS 11 HA HIS 11 4.184 -5.133 -3.438 102 HB2 HIS 11 2HB HIS 11 1.742 -6.401 -4.255 103 HB3 HIS 11 1HB HIS 11 1.830 -4.792 -4.971 104 HD2 HIS 11 2HD HIS 11 4.513 -7.740 -4.608 105 HE1 HIS 11 1HE HIS 11 4.861 -5.974 -8.427 106 HE2 HIS 11 2HE HIS 11 5.780 -7.775 -6.891 107 H VAL 12 H VAL 12 0.931 -3.966 -3.744 108 HA VAL 12 HA VAL 12 1.462 -1.296 -3.948 109 HB VAL 12 HB VAL 12 -0.841 -0.876 -3.289 110 HG11 VAL 12 1HG1 VAL 12 -0.980 -3.557 -4.612 111 HG12 VAL 12 2HG1 VAL 12 -0.089 -2.265 -5.417 112 HG13 VAL 12 3HG1 VAL 12 -1.799 -2.054 -5.039 113 HG21 VAL 12 3HG2 VAL 12 -0.601 -3.651 -2.114 114 HG22 VAL 12 1HG2 VAL 12 -2.168 -2.931 -2.487 115 HG23 VAL 12 2HG2 VAL 12 -1.105 -2.168 -1.304 116 H GLY 13 H GLY 13 2.104 -3.167 -1.266 117 HA2 GLY 13 2HA GLY 13 1.768 -1.015 0.691 118 HA3 GLY 13 1HA GLY 13 2.252 -2.674 1.034 119 H LYS 14 H LYS 14 4.340 -3.001 -0.743 120 HA LYS 14 HA LYS 14 6.512 -1.955 0.643 121 HB2 LYS 14 2HB LYS 14 6.949 -3.870 -0.636 122 HB3 LYS 14 1HB LYS 14 6.194 -3.191 -2.075 123 HG2 LYS 14 2HG LYS 14 8.679 -3.219 -2.240 124 HG3 LYS 14 1HG LYS 14 8.030 -1.582 -2.314 125 HD2 LYS 14 2HD LYS 14 8.990 -0.982 -0.341 126 HD3 LYS 14 1HD LYS 14 8.619 -2.532 0.416 127 HE2 LYS 14 2HE LYS 14 10.793 -2.197 -1.662 128 HE3 LYS 14 1HE LYS 14 11.093 -2.067 0.071 129 HZ1 LYS 14 3HZ LYS 14 9.572 -4.392 -0.610 130 HZ2 LYS 14 1HZ LYS 14 10.992 -4.262 0.309 131 HZ3 LYS 14 2HZ LYS 14 11.084 -4.368 -1.385 132 H THR 15 H THR 15 4.951 -0.857 -2.343 133 HA THR 15 HA THR 15 6.712 1.189 -3.014 134 HB THR 15 HB THR 15 3.748 0.887 -3.454 135 HG1 THR 15 1HG THR 15 5.983 -0.011 -4.621 136 HG21 THR 15 3HG2 THR 15 4.502 2.708 -5.308 137 HG22 THR 15 1HG2 THR 15 5.556 3.181 -3.975 138 HG23 THR 15 2HG2 THR 15 3.807 3.153 -3.750 139 H ILE 16 H ILE 16 3.821 1.269 -1.036 140 HA ILE 16 HA ILE 16 3.877 3.968 -0.348 141 HB ILE 16 HB ILE 16 2.313 1.725 0.307 142 HG12 ILE 16 2HG1 ILE 16 0.812 3.478 1.282 143 HG13 ILE 16 1HG1 ILE 16 2.133 4.638 1.131 144 HG21 ILE 16 1HG2 ILE 16 3.761 1.528 2.356 145 HG22 ILE 16 2HG2 ILE 16 2.062 1.837 2.716 146 HG23 ILE 16 3HG2 ILE 16 3.239 3.146 2.821 147 HD11 ILE 16 3HD1 ILE 16 1.437 5.025 -0.977 148 HD12 ILE 16 1HD1 ILE 16 0.304 3.674 -0.909 149 HD13 ILE 16 2HD1 ILE 16 1.981 3.395 -1.379 150 H HIS 17 H HIS 17 5.478 1.198 0.998 151 HA HIS 17 HA HIS 17 6.489 2.316 3.337 152 HB2 HIS 17 2HB HIS 17 6.929 -0.068 1.750 153 HB3 HIS 17 1HB HIS 17 8.436 0.535 2.433 154 HD2 HIS 17 2HD HIS 17 7.234 1.574 5.352 155 HE1 HIS 17 1HE HIS 17 5.917 -2.415 5.775 156 HE2 HIS 17 2HE HIS 17 6.394 -0.253 7.019 157 H ARG 18 H ARG 18 7.784 2.174 0.094 158 HA ARG 18 HA ARG 18 10.241 3.418 0.609 159 HB2 ARG 18 2HB ARG 18 8.592 3.159 -1.893 160 HB3 ARG 18 1HB ARG 18 10.172 3.945 -1.876 161 HG2 ARG 18 2HG ARG 18 10.549 1.539 -0.482 162 HG3 ARG 18 1HG ARG 18 9.536 1.110 -1.861 163 HD2 ARG 18 2HD ARG 18 11.209 2.546 -3.241 164 HD3 ARG 18 1HD ARG 18 12.277 2.357 -1.853 165 HE ARG 18 HE ARG 18 11.144 -0.119 -2.876 166 HH11 ARG 18 1HH2 ARG 18 13.724 2.187 -2.947 167 HH12 ARG 18 2HH2 ARG 18 14.889 1.072 -3.579 168 HH21 ARG 18 1HH1 ARG 18 12.667 -1.588 -3.704 169 HH22 ARG 18 2HH1 ARG 18 14.290 -1.066 -4.007 170 H LEU 19 H LEU 19 7.059 4.645 0.015 171 HA LEU 19 HA LEU 19 7.577 7.268 -0.683 172 HB2 LEU 19 2HB LEU 19 5.323 5.810 0.039 173 HB3 LEU 19 1HB LEU 19 5.414 7.092 1.247 174 HG LEU 19 HG LEU 19 5.581 7.551 -1.745 175 HD11 LEU 19 1HD1 LEU 19 3.319 7.874 -1.810 176 HD12 LEU 19 2HD1 LEU 19 3.263 8.523 -0.172 177 HD13 LEU 19 3HD1 LEU 19 3.333 6.779 -0.428 178 HD21 LEU 19 3HD2 LEU 19 5.752 9.809 -1.263 179 HD22 LEU 19 1HD2 LEU 19 6.589 9.150 0.142 180 HD23 LEU 19 2HD2 LEU 19 4.904 9.652 0.274 181 H VAL 20 H VAL 20 7.327 5.845 2.504 182 HA VAL 20 HA VAL 20 7.910 8.204 3.941 183 HB VAL 20 HB VAL 20 7.548 6.922 5.767 184 HG11 VAL 20 1HG1 VAL 20 5.824 6.319 3.991 185 HG12 VAL 20 2HG1 VAL 20 5.988 5.175 5.325 186 HG13 VAL 20 3HG1 VAL 20 6.732 4.823 3.764 187 HG21 VAL 20 3HG2 VAL 20 8.347 4.445 5.802 188 HG22 VAL 20 1HG2 VAL 20 9.565 5.715 5.918 189 HG23 VAL 20 2HG2 VAL 20 9.288 4.897 4.381 190 H THR 21 H THR 21 9.800 6.258 2.029 191 HA THR 21 HA THR 21 12.178 5.728 3.134 192 HB THR 21 HB THR 21 11.681 7.144 0.520 193 HG1 THR 21 1HG THR 21 12.291 4.484 1.284 194 HG21 THR 21 3HG2 THR 21 13.912 7.704 0.854 195 HG22 THR 21 1HG2 THR 21 14.071 6.125 0.085 196 HG23 THR 21 2HG2 THR 21 14.228 6.273 1.836 197 H GLY 22 H GLY 22 10.756 8.825 2.975 198 HA2 GLY 22 2HA GLY 22 11.666 10.975 3.304 199 HA3 GLY 22 1HA GLY 22 12.021 10.197 4.843 Start of MODEL 3 1 H1 PHE 1 1HT PHE 1 3.739 -21.821 -1.754 2 H2 PHE 1 2HT PHE 1 5.377 -21.688 -2.189 3 H3 PHE 1 3HT PHE 1 4.824 -21.008 -0.734 4 HA PHE 1 HA PHE 1 4.508 -23.894 -1.192 5 HB2 PHE 1 2HB PHE 1 6.754 -24.126 -0.000 6 HB3 PHE 1 1HB PHE 1 6.833 -23.611 -1.685 7 HD1 PHE 1 2HD PHE 1 6.826 -22.339 1.823 8 HD2 PHE 1 1HD PHE 1 7.798 -21.534 -2.283 9 HE1 PHE 1 2HE PHE 1 8.006 -20.267 2.509 10 HE2 PHE 1 1HE PHE 1 8.976 -19.463 -1.598 11 HZ PHE 1 HZ PHE 1 9.081 -18.830 0.798 12 H PHE 2 H PHE 2 4.004 -21.071 0.493 13 HA PHE 2 HA PHE 2 2.804 -22.400 2.712 14 HB2 PHE 2 2HB PHE 2 5.076 -22.659 3.501 15 HB3 PHE 2 1HB PHE 2 5.418 -20.955 3.198 16 HD1 PHE 2 1HD PHE 2 3.668 -23.351 5.379 17 HD2 PHE 2 2HD PHE 2 4.508 -19.204 4.641 18 HE1 PHE 2 1HE PHE 2 2.823 -22.779 7.638 19 HE2 PHE 2 2HE PHE 2 3.662 -18.631 6.900 20 HZ PHE 2 HZ PHE 2 2.820 -20.418 8.399 21 H HIS 3 H HIS 3 3.114 -19.903 0.643 22 HA HIS 3 HA HIS 3 2.466 -17.640 2.241 23 HB2 HIS 3 2HB HIS 3 2.291 -18.278 -0.687 24 HB3 HIS 3 1HB HIS 3 1.557 -16.803 -0.058 25 HD2 HIS 3 2HD HIS 3 4.316 -16.565 -1.913 26 HE1 HIS 3 1HE HIS 3 6.203 -15.667 1.755 27 HE2 HIS 3 2HE HIS 3 6.431 -15.544 -0.770 28 H HIS 4 H HIS 4 0.720 -17.689 3.525 29 HA HIS 4 HA HIS 4 -1.585 -19.171 3.261 30 HB2 HIS 4 2HB HIS 4 -1.323 -16.403 4.454 31 HB3 HIS 4 1HB HIS 4 -2.641 -17.534 4.763 32 HD2 HIS 4 2HD HIS 4 0.322 -19.765 4.691 33 HE1 HIS 4 1HE HIS 4 0.237 -18.355 8.670 34 HE2 HIS 4 2HE HIS 4 1.232 -20.099 7.116 35 H ILE 5 H ILE 5 -3.746 -17.405 3.324 36 HA ILE 5 HA ILE 5 -4.436 -17.231 0.614 37 HB ILE 5 HB ILE 5 -6.023 -17.312 2.558 38 HG12 ILE 5 2HG1 ILE 5 -7.205 -15.046 1.327 39 HG13 ILE 5 1HG1 ILE 5 -6.218 -15.832 0.092 40 HG21 ILE 5 1HG2 ILE 5 -4.646 -14.876 3.215 41 HG22 ILE 5 2HG2 ILE 5 -5.864 -15.740 4.150 42 HG23 ILE 5 3HG2 ILE 5 -6.356 -14.525 2.973 43 HD11 ILE 5 3HD1 ILE 5 -8.489 -16.778 0.116 44 HD12 ILE 5 1HD1 ILE 5 -8.305 -17.194 1.821 45 HD13 ILE 5 2HD1 ILE 5 -7.306 -17.991 0.604 46 H PHE 6 H PHE 6 -5.602 -14.449 0.826 47 HA PHE 6 HA PHE 6 -3.332 -13.098 -0.376 48 HB2 PHE 6 2HB PHE 6 -4.863 -11.822 -1.463 49 HB3 PHE 6 1HB PHE 6 -5.975 -13.104 -0.986 50 HD1 PHE 6 1HD PHE 6 -6.248 -12.611 1.919 51 HD2 PHE 6 2HD PHE 6 -6.140 -9.844 -1.362 52 HE1 PHE 6 1HE PHE 6 -7.553 -10.980 3.254 53 HE2 PHE 6 2HE PHE 6 -7.445 -8.211 -0.028 54 HZ PHE 6 HZ PHE 6 -8.151 -8.779 2.281 55 H ARG 7 H ARG 7 -3.371 -13.634 2.538 56 HA ARG 7 HA ARG 7 -3.397 -10.872 3.584 57 HB2 ARG 7 2HB ARG 7 -4.774 -12.719 4.706 58 HB3 ARG 7 1HB ARG 7 -3.230 -13.389 5.235 59 HG2 ARG 7 2HG ARG 7 -2.726 -11.511 6.559 60 HG3 ARG 7 1HG ARG 7 -3.879 -10.485 5.705 61 HD2 ARG 7 2HD ARG 7 -5.637 -11.193 6.963 62 HD3 ARG 7 1HD ARG 7 -5.066 -12.858 6.997 63 HE ARG 7 HE ARG 7 -3.301 -11.529 8.610 64 HH11 ARG 7 1HH2 ARG 7 -6.745 -11.813 8.420 65 HH12 ARG 7 2HH2 ARG 7 -6.992 -11.621 10.123 66 HH21 ARG 7 1HH1 ARG 7 -3.618 -11.278 10.843 67 HH22 ARG 7 2HH1 ARG 7 -5.221 -11.318 11.497 68 2HA UVR 8 2HA UVR 8 -2.132 -9.844 2.054 69 1HA UVR 8 1HA UVR 8 -1.921 -11.319 1.105 70 1HB UVR 8 1HB UVR 8 1.180 -11.436 2.076 71 2HB UVR 8 2HB UVR 8 1.039 -12.086 3.713 72 1HG UVR 8 1HG UVR 8 -0.599 -13.389 1.504 73 2HG UVR 8 2HG UVR 8 1.161 -13.646 1.430 74 1HD UVR 8 1HD UVR 8 -0.064 -14.055 4.144 75 2HD UVR 8 2HD UVR 8 -0.676 -15.202 2.928 76 1HE UVR 8 1HE UVR 8 1.426 -15.862 4.346 77 2HE UVR 8 2HE UVR 8 1.539 -16.163 2.585 78 2HZ UVR 8 2HZ UVR 8 3.151 -14.614 2.429 79 1HZ UVR 8 1HZ UVR 8 2.359 -13.501 3.329 80 H ILE 9 H ILE 9 -1.986 -9.243 -0.292 81 HA ILE 9 HA ILE 9 0.246 -9.069 -1.881 82 HB ILE 9 HB ILE 9 -1.916 -7.074 -1.411 83 HG12 ILE 9 2HG1 ILE 9 -2.540 -7.894 -3.739 84 HG13 ILE 9 1HG1 ILE 9 -1.314 -9.145 -3.524 85 HG21 ILE 9 1HG2 ILE 9 0.523 -6.932 -3.121 86 HG22 ILE 9 2HG2 ILE 9 -0.340 -5.635 -2.296 87 HG23 ILE 9 3HG2 ILE 9 -0.989 -6.313 -3.787 88 HD11 ILE 9 3HD1 ILE 9 -3.459 -8.717 -1.452 89 HD12 ILE 9 1HD1 ILE 9 -2.481 -10.154 -1.743 90 HD13 ILE 9 2HD1 ILE 9 -3.761 -9.716 -2.873 91 H VAL 10 H VAL 10 2.254 -8.472 -1.414 92 HA VAL 10 HA VAL 10 2.681 -6.335 0.573 93 HB VAL 10 HB VAL 10 5.154 -7.432 0.017 94 HG11 VAL 10 1HG1 VAL 10 4.013 -6.874 2.220 95 HG12 VAL 10 2HG1 VAL 10 4.981 -8.350 2.230 96 HG13 VAL 10 3HG1 VAL 10 3.223 -8.447 2.116 97 HG21 VAL 10 3HG2 VAL 10 3.853 -9.171 -1.333 98 HG22 VAL 10 1HG2 VAL 10 3.169 -9.710 0.201 99 HG23 VAL 10 2HG2 VAL 10 4.908 -9.812 -0.073 100 H HIS 11 H HIS 11 2.125 -6.331 -2.509 101 HA HIS 11 HA HIS 11 4.492 -4.944 -3.478 102 HB2 HIS 11 2HB HIS 11 2.643 -6.545 -4.715 103 HB3 HIS 11 1HB HIS 11 2.112 -4.933 -5.189 104 HD2 HIS 11 2HD HIS 11 5.725 -6.644 -5.076 105 HE1 HIS 11 1HE HIS 11 5.354 -4.356 -8.604 106 HE2 HIS 11 2HE HIS 11 6.903 -5.865 -7.273 107 H VAL 12 H VAL 12 1.175 -4.060 -4.111 108 HA VAL 12 HA VAL 12 1.590 -1.316 -4.215 109 HB VAL 12 HB VAL 12 -0.887 -1.142 -3.804 110 HG11 VAL 12 1HG1 VAL 12 -1.459 -2.453 -5.867 111 HG12 VAL 12 2HG1 VAL 12 0.153 -3.167 -5.803 112 HG13 VAL 12 3HG1 VAL 12 -0.033 -1.432 -6.054 113 HG21 VAL 12 3HG2 VAL 12 -0.586 -3.459 -2.416 114 HG22 VAL 12 1HG2 VAL 12 -1.113 -4.095 -3.972 115 HG23 VAL 12 2HG2 VAL 12 -2.122 -2.938 -3.105 116 H GLY 13 H GLY 13 1.861 -3.288 -1.553 117 HA2 GLY 13 2HA GLY 13 0.900 -1.370 0.420 118 HA3 GLY 13 1HA GLY 13 1.622 -2.943 0.752 119 H LYS 14 H LYS 14 4.014 -3.009 -0.180 120 HA LYS 14 HA LYS 14 5.614 -1.457 1.451 121 HB2 LYS 14 2HB LYS 14 6.447 -3.483 0.428 122 HB3 LYS 14 1HB LYS 14 6.256 -2.785 -1.183 123 HG2 LYS 14 2HG LYS 14 8.077 -1.368 -0.936 124 HG3 LYS 14 1HG LYS 14 7.937 -1.325 0.822 125 HD2 LYS 14 2HD LYS 14 8.565 -3.942 -0.479 126 HD3 LYS 14 1HD LYS 14 9.852 -2.741 -0.358 127 HE2 LYS 14 2HE LYS 14 9.481 -2.573 2.070 128 HE3 LYS 14 1HE LYS 14 8.178 -3.756 1.958 129 HZ1 LYS 14 3HZ LYS 14 10.340 -4.709 2.640 130 HZ2 LYS 14 1HZ LYS 14 10.978 -4.280 1.128 131 HZ3 LYS 14 2HZ LYS 14 9.711 -5.408 1.225 132 H THR 15 H THR 15 4.447 -0.851 -1.799 133 HA THR 15 HA THR 15 6.013 1.174 -2.717 134 HB THR 15 HB THR 15 3.060 0.719 -2.848 135 HG1 THR 15 1HG THR 15 4.992 -0.212 -4.147 136 HG21 THR 15 3HG2 THR 15 3.151 2.651 -4.597 137 HG22 THR 15 1HG2 THR 15 4.574 3.177 -3.696 138 HG23 THR 15 2HG2 THR 15 3.011 3.065 -2.888 139 H ILE 16 H ILE 16 3.728 1.248 -0.132 140 HA ILE 16 HA ILE 16 3.737 4.063 0.253 141 HB ILE 16 HB ILE 16 2.350 1.820 1.323 142 HG12 ILE 16 2HG1 ILE 16 0.826 3.586 2.151 143 HG13 ILE 16 1HG1 ILE 16 2.063 4.800 1.822 144 HG21 ILE 16 1HG2 ILE 16 3.983 1.943 3.199 145 HG22 ILE 16 2HG2 ILE 16 2.343 2.341 3.713 146 HG23 ILE 16 3HG2 ILE 16 3.524 3.627 3.459 147 HD11 ILE 16 3HD1 ILE 16 1.744 3.213 -0.534 148 HD12 ILE 16 1HD1 ILE 16 1.374 4.924 -0.315 149 HD13 ILE 16 2HD1 ILE 16 0.141 3.706 0.010 150 H HIS 17 H HIS 17 5.475 1.350 1.539 151 HA HIS 17 HA HIS 17 6.846 2.617 3.613 152 HB2 HIS 17 2HB HIS 17 6.979 0.090 2.200 153 HB3 HIS 17 1HB HIS 17 8.583 0.681 2.616 154 HD2 HIS 17 2HD HIS 17 7.837 2.012 5.568 155 HE1 HIS 17 1HE HIS 17 6.444 -1.859 6.518 156 HE2 HIS 17 2HE HIS 17 7.167 0.374 7.488 157 H ARG 18 H ARG 18 7.725 2.040 0.276 158 HA ARG 18 HA ARG 18 10.247 3.155 0.220 159 HB2 ARG 18 2HB ARG 18 8.090 3.083 -1.874 160 HB3 ARG 18 1HB ARG 18 9.724 3.664 -2.199 161 HG2 ARG 18 2HG ARG 18 10.577 1.451 -1.305 162 HG3 ARG 18 1HG ARG 18 8.904 0.895 -1.294 163 HD2 ARG 18 2HD ARG 18 9.253 0.281 -3.441 164 HD3 ARG 18 1HD ARG 18 9.166 1.998 -3.816 165 HE ARG 18 HE ARG 18 11.540 2.061 -3.913 166 HH11 ARG 18 1HH2 ARG 18 10.237 -1.054 -3.147 167 HH12 ARG 18 2HH2 ARG 18 11.706 -1.904 -3.493 168 HH21 ARG 18 1HH1 ARG 18 13.466 0.952 -4.366 169 HH22 ARG 18 2HH1 ARG 18 13.533 -0.769 -4.183 170 H LEU 19 H LEU 19 7.163 4.732 -0.391 171 HA LEU 19 HA LEU 19 7.856 7.272 -0.999 172 HB2 LEU 19 2HB LEU 19 5.639 6.088 0.533 173 HB3 LEU 19 1HB LEU 19 5.913 7.803 0.828 174 HG LEU 19 HG LEU 19 4.327 7.190 -1.103 175 HD11 LEU 19 1HD1 LEU 19 4.818 9.394 -1.347 176 HD12 LEU 19 2HD1 LEU 19 5.920 8.855 -2.615 177 HD13 LEU 19 3HD1 LEU 19 6.524 9.142 -0.983 178 HD21 LEU 19 3HD2 LEU 19 6.711 6.925 -2.845 179 HD22 LEU 19 1HD2 LEU 19 5.136 6.142 -2.967 180 HD23 LEU 19 2HD2 LEU 19 6.346 5.519 -1.847 181 H VAL 20 H VAL 20 7.540 6.101 2.302 182 HA VAL 20 HA VAL 20 8.603 8.377 3.550 183 HB VAL 20 HB VAL 20 8.127 7.275 5.441 184 HG11 VAL 20 1HG1 VAL 20 6.362 5.766 5.185 185 HG12 VAL 20 2HG1 VAL 20 7.114 4.986 3.794 186 HG13 VAL 20 3HG1 VAL 20 6.388 6.583 3.623 187 HG21 VAL 20 3HG2 VAL 20 10.072 5.941 5.639 188 HG22 VAL 20 1HG2 VAL 20 9.648 4.976 4.226 189 HG23 VAL 20 2HG2 VAL 20 8.747 4.781 5.727 190 H THR 21 H THR 21 10.098 6.197 1.591 191 HA THR 21 HA THR 21 12.436 5.340 2.549 192 HB THR 21 HB THR 21 11.907 6.785 -0.032 193 HG1 THR 21 1HG THR 21 11.246 4.823 -0.362 194 HG21 THR 21 3HG2 THR 21 14.516 5.677 1.012 195 HG22 THR 21 1HG2 THR 21 14.208 7.277 0.337 196 HG23 THR 21 2HG2 THR 21 14.192 5.859 -0.712 197 H GLY 22 H GLY 22 11.460 8.611 2.468 198 HA2 GLY 22 2HA GLY 22 13.711 10.138 2.420 199 HA3 GLY 22 1HA GLY 22 12.381 10.457 3.527 Start of MODEL 4 1 H1 PHE 1 1HT PHE 1 -12.238 -13.752 6.684 2 H2 PHE 1 2HT PHE 1 -13.040 -12.533 5.813 3 H3 PHE 1 3HT PHE 1 -13.930 -13.770 6.564 4 HA PHE 1 HA PHE 1 -13.376 -11.308 7.611 5 HB2 PHE 1 2HB PHE 1 -14.566 -13.874 8.469 6 HB3 PHE 1 1HB PHE 1 -14.052 -12.819 9.786 7 HD1 PHE 1 2HD PHE 1 -15.513 -12.175 6.386 8 HD2 PHE 1 1HD PHE 1 -15.866 -11.625 10.632 9 HE1 PHE 1 2HE PHE 1 -17.517 -10.757 6.036 10 HE2 PHE 1 1HE PHE 1 -17.869 -10.205 10.282 11 HZ PHE 1 HZ PHE 1 -18.695 -9.771 7.983 12 H PHE 2 H PHE 2 -11.874 -14.422 8.483 13 HA PHE 2 HA PHE 2 -9.566 -12.944 9.548 14 HB2 PHE 2 2HB PHE 2 -11.028 -13.455 11.474 15 HB3 PHE 2 1HB PHE 2 -10.977 -15.166 11.046 16 HD1 PHE 2 2HD PHE 2 -8.651 -12.289 11.681 17 HD2 PHE 2 1HD PHE 2 -9.342 -16.515 12.021 18 HE1 PHE 2 2HE PHE 2 -6.517 -12.538 12.920 19 HE2 PHE 2 1HE PHE 2 -7.208 -16.764 13.260 20 HZ PHE 2 HZ PHE 2 -5.796 -14.775 13.710 21 H HIS 3 H HIS 3 -10.196 -14.617 7.143 22 HA HIS 3 HA HIS 3 -8.000 -16.563 7.489 23 HB2 HIS 3 2HB HIS 3 -10.045 -17.852 7.468 24 HB3 HIS 3 1HB HIS 3 -10.622 -16.994 6.039 25 HD2 HIS 3 2HD HIS 3 -8.112 -19.862 6.951 26 HE1 HIS 3 1HE HIS 3 -8.120 -19.434 2.750 27 HE2 HIS 3 2HE HIS 3 -7.298 -20.864 4.681 28 H HIS 4 H HIS 4 -6.715 -14.804 6.585 29 HA HIS 4 HA HIS 4 -6.977 -13.402 4.293 30 HB2 HIS 4 2HB HIS 4 -4.442 -14.950 4.805 31 HB3 HIS 4 1HB HIS 4 -4.622 -13.346 4.094 32 HD2 HIS 4 2HD HIS 4 -6.895 -12.947 6.913 33 HE1 HIS 4 1HE HIS 4 -3.123 -12.392 8.724 34 HE2 HIS 4 2HE HIS 4 -5.625 -12.078 9.022 35 H ILE 5 H ILE 5 -6.697 -13.702 2.083 36 HA ILE 5 HA ILE 5 -7.371 -16.328 1.106 37 HB ILE 5 HB ILE 5 -8.127 -13.943 0.297 38 HG12 ILE 5 2HG1 ILE 5 -7.557 -16.408 -1.330 39 HG13 ILE 5 1HG1 ILE 5 -9.105 -15.767 -0.782 40 HG21 ILE 5 1HG2 ILE 5 -6.772 -12.812 -1.156 41 HG22 ILE 5 2HG2 ILE 5 -6.017 -14.278 -1.775 42 HG23 ILE 5 3HG2 ILE 5 -5.505 -13.608 -0.227 43 HD11 ILE 5 3HD1 ILE 5 -8.353 -13.693 -2.276 44 HD12 ILE 5 1HD1 ILE 5 -9.192 -15.077 -2.978 45 HD13 ILE 5 2HD1 ILE 5 -7.437 -14.946 -3.113 46 H PHE 6 H PHE 6 -5.898 -15.922 -1.436 47 HA PHE 6 HA PHE 6 -3.588 -17.443 -0.831 48 HB2 PHE 6 2HB PHE 6 -4.963 -16.526 -3.177 49 HB3 PHE 6 1HB PHE 6 -3.244 -16.178 -3.352 50 HD1 PHE 6 1HD PHE 6 -5.228 -18.949 -1.768 51 HD2 PHE 6 2HD PHE 6 -2.129 -17.848 -4.531 52 HE1 PHE 6 1HE PHE 6 -4.793 -21.345 -2.234 53 HE2 PHE 6 2HE PHE 6 -1.694 -20.245 -4.997 54 HZ PHE 6 HZ PHE 6 -3.024 -21.993 -3.848 55 H ARG 7 H ARG 7 -3.825 -14.123 -2.139 56 HA ARG 7 HA ARG 7 -1.096 -13.588 -1.214 57 HB2 ARG 7 2HB ARG 7 -2.650 -11.445 -2.534 58 HB3 ARG 7 1HB ARG 7 -0.998 -11.987 -2.828 59 HG2 ARG 7 2HG ARG 7 -2.146 -14.142 -3.773 60 HG3 ARG 7 1HG ARG 7 -3.570 -13.109 -3.906 61 HD2 ARG 7 2HD ARG 7 -2.113 -13.179 -5.976 62 HD3 ARG 7 1HD ARG 7 -2.426 -11.566 -5.341 63 HE ARG 7 HE ARG 7 0.021 -12.837 -4.396 64 HH11 ARG 7 1HH2 ARG 7 -1.542 -10.744 -6.666 65 HH12 ARG 7 2HH2 ARG 7 -0.092 -9.899 -7.094 66 HH21 ARG 7 1HH1 ARG 7 1.925 -11.733 -4.952 67 HH22 ARG 7 2HH1 ARG 7 1.870 -10.459 -6.125 68 2HA UVR 8 2HA UVR 8 -0.086 -11.931 -1.194 69 1HA UVR 8 1HA UVR 8 0.605 -11.334 0.322 70 1HB UVR 8 1HB UVR 8 -1.053 -10.384 2.056 71 2HB UVR 8 2HB UVR 8 -2.690 -11.047 2.028 72 1HG UVR 8 1HG UVR 8 -1.972 -13.190 2.640 73 2HG UVR 8 2HG UVR 8 -0.383 -13.051 1.850 74 1HD UVR 8 1HD UVR 8 0.606 -12.331 3.768 75 2HD UVR 8 2HD UVR 8 -0.628 -11.093 4.096 76 1HE UVR 8 1HE UVR 8 -1.274 -12.391 5.856 77 2HE UVR 8 2HE UVR 8 -1.961 -13.567 4.695 78 2HZ UVR 8 2HZ UVR 8 -0.382 -14.647 6.115 79 1HZ UVR 8 1HZ UVR 8 0.278 -14.604 4.619 80 H ILE 9 H ILE 9 -1.335 -9.006 0.089 81 HA ILE 9 HA ILE 9 -0.591 -7.473 -2.223 82 HB ILE 9 HB ILE 9 -2.008 -6.817 0.311 83 HG12 ILE 9 2HG1 ILE 9 -3.785 -6.264 -1.504 84 HG13 ILE 9 1HG1 ILE 9 -2.738 -7.189 -2.580 85 HG21 ILE 9 1HG2 ILE 9 -2.440 -4.648 -1.281 86 HG22 ILE 9 2HG2 ILE 9 -0.754 -5.010 -1.653 87 HG23 ILE 9 3HG2 ILE 9 -1.241 -4.694 0.012 88 HD11 ILE 9 3HD1 ILE 9 -2.967 -9.167 -1.269 89 HD12 ILE 9 1HD1 ILE 9 -4.596 -8.507 -1.412 90 HD13 ILE 9 2HD1 ILE 9 -3.679 -8.277 0.077 91 H VAL 10 H VAL 10 1.784 -7.837 -1.916 92 HA VAL 10 HA VAL 10 2.973 -6.101 0.140 93 HB VAL 10 HB VAL 10 4.090 -8.269 -1.636 94 HG11 VAL 10 1HG1 VAL 10 5.492 -6.088 -0.107 95 HG12 VAL 10 2HG1 VAL 10 5.845 -6.716 -1.717 96 HG13 VAL 10 3HG1 VAL 10 6.252 -7.669 -0.291 97 HG21 VAL 10 3HG2 VAL 10 3.125 -8.083 1.070 98 HG22 VAL 10 1HG2 VAL 10 4.849 -8.456 1.101 99 HG23 VAL 10 2HG2 VAL 10 3.736 -9.501 0.219 100 H HIS 11 H HIS 11 1.920 -5.907 -2.988 101 HA HIS 11 HA HIS 11 4.033 -4.408 -4.194 102 HB2 HIS 11 2HB HIS 11 1.706 -5.603 -5.088 103 HB3 HIS 11 1HB HIS 11 1.360 -3.880 -5.233 104 HD2 HIS 11 2HD HIS 11 4.536 -6.094 -6.245 105 HE1 HIS 11 1HE HIS 11 3.774 -3.249 -9.270 106 HE2 HIS 11 2HE HIS 11 5.285 -5.165 -8.568 107 H VAL 12 H VAL 12 0.773 -3.257 -3.655 108 HA VAL 12 HA VAL 12 1.555 -0.533 -3.440 109 HB VAL 12 HB VAL 12 -0.831 -0.218 -2.651 110 HG11 VAL 12 1HG1 VAL 12 0.163 -1.238 -5.199 111 HG12 VAL 12 2HG1 VAL 12 -0.995 0.054 -4.888 112 HG13 VAL 12 3HG1 VAL 12 -1.540 -1.622 -4.954 113 HG21 VAL 12 3HG2 VAL 12 -1.297 -3.079 -3.399 114 HG22 VAL 12 1HG2 VAL 12 -2.243 -2.032 -2.342 115 HG23 VAL 12 2HG2 VAL 12 -0.727 -2.726 -1.768 116 H GLY 13 H GLY 13 1.819 -3.063 -1.295 117 HA2 GLY 13 2HA GLY 13 1.322 -1.576 1.148 118 HA3 GLY 13 1HA GLY 13 1.940 -3.221 1.027 119 H LYS 14 H LYS 14 4.202 -3.350 0.028 120 HA LYS 14 HA LYS 14 6.007 -2.017 1.692 121 HB2 LYS 14 2HB LYS 14 6.483 -4.172 0.583 122 HB3 LYS 14 1HB LYS 14 6.563 -3.336 -0.967 123 HG2 LYS 14 2HG LYS 14 8.825 -3.533 -0.205 124 HG3 LYS 14 1HG LYS 14 8.360 -1.853 0.070 125 HD2 LYS 14 2HD LYS 14 8.112 -2.169 2.390 126 HD3 LYS 14 1HD LYS 14 7.992 -3.922 2.230 127 HE2 LYS 14 2HE LYS 14 10.249 -2.788 3.049 128 HE3 LYS 14 1HE LYS 14 10.280 -4.198 1.990 129 HZ1 LYS 14 3HZ LYS 14 11.381 -2.977 0.530 130 HZ2 LYS 14 1HZ LYS 14 11.225 -1.586 1.487 131 HZ3 LYS 14 2HZ LYS 14 10.020 -1.977 0.355 132 H THR 15 H THR 15 4.951 -1.333 -1.611 133 HA THR 15 HA THR 15 6.790 0.612 -2.309 134 HB THR 15 HB THR 15 3.900 0.222 -3.023 135 HG1 THR 15 1HG THR 15 5.814 -1.046 -3.808 136 HG21 THR 15 3HG2 THR 15 4.373 1.976 -4.818 137 HG22 THR 15 1HG2 THR 15 5.768 2.448 -3.849 138 HG23 THR 15 2HG2 THR 15 4.142 2.590 -3.181 139 H ILE 16 H ILE 16 3.892 0.853 -0.387 140 HA ILE 16 HA ILE 16 3.773 3.628 -0.124 141 HB ILE 16 HB ILE 16 2.371 1.412 0.901 142 HG12 ILE 16 2HG1 ILE 16 0.736 3.161 1.567 143 HG13 ILE 16 1HG1 ILE 16 1.972 4.392 1.303 144 HG21 ILE 16 1HG2 ILE 16 3.246 3.278 3.127 145 HG22 ILE 16 2HG2 ILE 16 3.822 1.623 2.930 146 HG23 ILE 16 3HG2 ILE 16 2.118 1.929 3.269 147 HD11 ILE 16 3HD1 ILE 16 1.818 2.665 -1.004 148 HD12 ILE 16 1HD1 ILE 16 1.550 4.406 -0.908 149 HD13 ILE 16 2HD1 ILE 16 0.214 3.291 -0.621 150 H HIS 17 H HIS 17 5.532 1.192 1.621 151 HA HIS 17 HA HIS 17 6.513 2.757 3.710 152 HB2 HIS 17 2HB HIS 17 6.984 0.120 2.631 153 HB3 HIS 17 1HB HIS 17 8.501 0.876 3.112 154 HD2 HIS 17 2HD HIS 17 7.638 2.385 5.852 155 HE1 HIS 17 1HE HIS 17 5.983 -1.310 7.051 156 HE2 HIS 17 2HE HIS 17 6.768 0.965 7.863 157 H ARG 18 H ARG 18 8.004 1.866 0.654 158 HA ARG 18 HA ARG 18 10.333 3.364 0.914 159 HB2 ARG 18 2HB ARG 18 8.810 2.458 -1.516 160 HB3 ARG 18 1HB ARG 18 10.341 3.328 -1.631 161 HG2 ARG 18 2HG ARG 18 10.751 1.301 0.292 162 HG3 ARG 18 1HG ARG 18 9.886 0.534 -1.039 163 HD2 ARG 18 2HD ARG 18 12.237 0.381 -1.537 164 HD3 ARG 18 1HD ARG 18 11.549 1.591 -2.616 165 HE ARG 18 HE ARG 18 12.426 3.008 -0.417 166 HH11 ARG 18 1HH2 ARG 18 13.778 0.811 -2.724 167 HH12 ARG 18 2HH2 ARG 18 15.361 1.511 -2.669 168 HH21 ARG 18 1HH1 ARG 18 14.500 3.932 -0.340 169 HH22 ARG 18 2HH1 ARG 18 15.770 3.279 -1.321 170 H LEU 19 H LEU 19 7.167 4.228 -0.261 171 HA LEU 19 HA LEU 19 7.561 6.647 -1.453 172 HB2 LEU 19 2HB LEU 19 5.357 5.311 -0.532 173 HB3 LEU 19 1HB LEU 19 5.385 6.730 0.515 174 HG LEU 19 HG LEU 19 5.525 6.800 -2.513 175 HD11 LEU 19 1HD1 LEU 19 3.309 6.114 -1.411 176 HD12 LEU 19 2HD1 LEU 19 3.253 7.508 -2.490 177 HD13 LEU 19 3HD1 LEU 19 3.265 7.745 -0.742 178 HD21 LEU 19 3HD2 LEU 19 5.319 8.990 -0.420 179 HD22 LEU 19 1HD2 LEU 19 5.192 9.246 -2.161 180 HD23 LEU 19 2HD2 LEU 19 6.706 8.672 -1.461 181 H VAL 20 H VAL 20 7.339 6.024 1.989 182 HA VAL 20 HA VAL 20 7.782 8.685 2.807 183 HB VAL 20 HB VAL 20 7.508 7.874 4.903 184 HG11 VAL 20 1HG1 VAL 20 6.746 5.315 3.513 185 HG12 VAL 20 2HG1 VAL 20 5.807 6.795 3.314 186 HG13 VAL 20 3HG1 VAL 20 5.979 6.067 4.912 187 HG21 VAL 20 3HG2 VAL 20 9.545 6.798 5.335 188 HG22 VAL 20 1HG2 VAL 20 9.334 5.667 3.998 189 HG23 VAL 20 2HG2 VAL 20 8.389 5.474 5.474 190 H THR 21 H THR 21 9.806 6.382 1.475 191 HA THR 21 HA THR 21 12.207 6.420 2.727 192 HB THR 21 HB THR 21 11.726 6.797 -0.234 193 HG1 THR 21 1HG THR 21 12.664 4.421 0.529 194 HG21 THR 21 3HG2 THR 21 14.212 6.372 1.388 195 HG22 THR 21 1HG2 THR 21 13.965 7.396 -0.027 196 HG23 THR 21 2HG2 THR 21 14.092 5.647 -0.216 197 H GLY 22 H GLY 22 10.521 9.152 1.718 198 HA2 GLY 22 2HA GLY 22 12.362 10.971 2.783 199 HA3 GLY 22 1HA GLY 22 12.528 10.960 1.034 Start of MODEL 5 1 H1 PHE 1 1HT PHE 1 -8.687 -17.853 -2.371 2 H2 PHE 1 2HT PHE 1 -7.184 -17.829 -1.581 3 H3 PHE 1 3HT PHE 1 -7.757 -16.436 -2.367 4 HA PHE 1 HA PHE 1 -9.103 -15.844 -0.686 5 HB2 PHE 1 2HB PHE 1 -10.474 -17.922 -1.084 6 HB3 PHE 1 1HB PHE 1 -9.420 -18.768 0.049 7 HD1 PHE 1 2HD PHE 1 -11.228 -15.474 -0.106 8 HD2 PHE 1 1HD PHE 1 -10.222 -18.942 2.222 9 HE1 PHE 1 2HE PHE 1 -12.551 -14.583 1.792 10 HE2 PHE 1 1HE PHE 1 -11.545 -18.051 4.121 11 HZ PHE 1 HZ PHE 1 -12.709 -15.870 3.907 12 H PHE 2 H PHE 2 -8.804 -18.083 1.653 13 HA PHE 2 HA PHE 2 -7.471 -18.330 3.507 14 HB2 PHE 2 2HB PHE 2 -5.584 -17.975 1.276 15 HB3 PHE 2 1HB PHE 2 -4.926 -17.560 2.859 16 HD1 PHE 2 2HD PHE 2 -6.468 -20.249 0.836 17 HD2 PHE 2 1HD PHE 2 -4.592 -19.236 4.565 18 HE1 PHE 2 2HE PHE 2 -6.229 -22.660 1.371 19 HE2 PHE 2 1HE PHE 2 -4.353 -21.646 5.100 20 HZ PHE 2 HZ PHE 2 -5.172 -23.357 3.503 21 H HIS 3 H HIS 3 -5.359 -16.887 4.503 22 HA HIS 3 HA HIS 3 -6.297 -14.089 4.526 23 HB2 HIS 3 2HB HIS 3 -5.465 -15.542 7.033 24 HB3 HIS 3 1HB HIS 3 -6.292 -13.990 6.891 25 HD2 HIS 3 2HD HIS 3 -7.225 -17.728 5.817 26 HE1 HIS 3 1HE HIS 3 -10.704 -15.726 7.121 27 HE2 HIS 3 2HE HIS 3 -9.790 -17.931 6.258 28 H HIS 4 H HIS 4 -3.781 -16.244 4.146 29 HA HIS 4 HA HIS 4 -1.590 -15.086 5.383 30 HB2 HIS 4 2HB HIS 4 -1.606 -16.299 2.613 31 HB3 HIS 4 1HB HIS 4 -0.231 -16.181 3.712 32 HD2 HIS 4 2HD HIS 4 -3.011 -17.172 5.970 33 HE1 HIS 4 1HE HIS 4 -1.594 -20.846 4.447 34 HE2 HIS 4 2HE HIS 4 -3.037 -19.769 6.239 35 H ILE 5 H ILE 5 -0.015 -14.585 2.892 36 HA ILE 5 HA ILE 5 -0.530 -11.735 2.744 37 HB ILE 5 HB ILE 5 1.748 -12.209 2.912 38 HG12 ILE 5 2HG1 ILE 5 0.846 -10.848 0.762 39 HG13 ILE 5 1HG1 ILE 5 2.563 -11.074 1.090 40 HG21 ILE 5 1HG2 ILE 5 1.850 -14.545 2.569 41 HG22 ILE 5 2HG2 ILE 5 2.794 -13.884 1.235 42 HG23 ILE 5 3HG2 ILE 5 1.137 -14.425 0.959 43 HD11 ILE 5 3HD1 ILE 5 1.638 -11.662 -1.287 44 HD12 ILE 5 1HD1 ILE 5 1.062 -13.135 -0.508 45 HD13 ILE 5 2HD1 ILE 5 2.784 -12.761 -0.520 46 H PHE 6 H PHE 6 -0.613 -14.527 0.666 47 HA PHE 6 HA PHE 6 -1.172 -13.140 -1.753 48 HB2 PHE 6 2HB PHE 6 -0.509 -15.705 -1.141 49 HB3 PHE 6 1HB PHE 6 -2.233 -15.879 -1.461 50 HD1 PHE 6 1HD PHE 6 -2.656 -13.752 -3.497 51 HD2 PHE 6 2HD PHE 6 0.527 -16.604 -3.064 52 HE1 PHE 6 1HE PHE 6 -2.214 -13.626 -5.932 53 HE2 PHE 6 2HE PHE 6 0.971 -16.476 -5.501 54 HZ PHE 6 HZ PHE 6 -0.399 -14.987 -6.935 55 H ARG 7 H ARG 7 -2.789 -12.365 0.580 56 HA ARG 7 HA ARG 7 -5.452 -13.349 0.242 57 HB2 ARG 7 2HB ARG 7 -4.154 -11.828 2.139 58 HB3 ARG 7 1HB ARG 7 -5.214 -10.653 1.361 59 HG2 ARG 7 2HG ARG 7 -7.142 -12.146 1.708 60 HG3 ARG 7 1HG ARG 7 -6.089 -13.337 2.470 61 HD2 ARG 7 2HD ARG 7 -7.356 -11.827 4.076 62 HD3 ARG 7 1HD ARG 7 -5.611 -11.878 4.304 63 HE ARG 7 HE ARG 7 -6.399 -9.751 2.545 64 HH11 ARG 7 1HH2 ARG 7 -6.167 -10.768 5.844 65 HH12 ARG 7 2HH2 ARG 7 -6.027 -9.162 6.474 66 HH21 ARG 7 1HH1 ARG 7 -6.217 -7.641 3.364 67 HH22 ARG 7 2HH1 ARG 7 -6.056 -7.390 5.069 68 2HA UVR 8 2HA UVR 8 -2.932 -10.950 -0.090 69 1HA UVR 8 1HA UVR 8 -3.632 -9.400 0.392 70 1HB UVR 8 1HB UVR 8 -5.007 -8.483 -2.079 71 2HB UVR 8 2HB UVR 8 -6.287 -9.659 -2.395 72 1HG UVR 8 1HG UVR 8 -6.981 -9.513 0.029 73 2HG UVR 8 2HG UVR 8 -5.692 -8.331 0.356 74 1HD UVR 8 1HD UVR 8 -7.245 -7.434 -1.954 75 2HD UVR 8 2HD UVR 8 -8.405 -7.854 -0.672 76 1HE UVR 8 1HE UVR 8 -6.042 -6.285 0.311 77 2HE UVR 8 2HE UVR 8 -7.003 -5.397 -0.910 78 2HZ UVR 8 2HZ UVR 8 -7.670 -6.163 1.794 79 1HZ UVR 8 1HZ UVR 8 -8.264 -4.937 0.889 80 H ILE 9 H ILE 9 -3.557 -7.827 -1.634 81 HA ILE 9 HA ILE 9 -1.255 -7.937 -3.340 82 HB ILE 9 HB ILE 9 -3.360 -5.955 -2.746 83 HG12 ILE 9 2HG1 ILE 9 -3.440 -5.995 -5.272 84 HG13 ILE 9 1HG1 ILE 9 -2.189 -7.237 -5.219 85 HG21 ILE 9 1HG2 ILE 9 -2.107 -4.375 -4.328 86 HG22 ILE 9 2HG2 ILE 9 -0.674 -5.344 -3.977 87 HG23 ILE 9 3HG2 ILE 9 -1.493 -4.478 -2.678 88 HD11 ILE 9 3HD1 ILE 9 -4.634 -8.045 -5.338 89 HD12 ILE 9 1HD1 ILE 9 -4.760 -7.517 -3.660 90 HD13 ILE 9 2HD1 ILE 9 -3.607 -8.776 -4.105 91 H VAL 10 H VAL 10 0.746 -7.845 -2.521 92 HA VAL 10 HA VAL 10 1.263 -6.020 -0.262 93 HB VAL 10 HB VAL 10 1.879 -8.596 -0.344 94 HG11 VAL 10 1HG1 VAL 10 4.039 -9.063 -1.232 95 HG12 VAL 10 2HG1 VAL 10 4.392 -7.352 -1.473 96 HG13 VAL 10 3HG1 VAL 10 3.208 -8.161 -2.498 97 HG21 VAL 10 3HG2 VAL 10 2.591 -7.734 1.632 98 HG22 VAL 10 1HG2 VAL 10 3.086 -6.215 0.887 99 HG23 VAL 10 2HG2 VAL 10 4.166 -7.609 0.848 100 H HIS 11 H HIS 11 1.337 -5.915 -3.508 101 HA HIS 11 HA HIS 11 3.933 -4.975 -4.111 102 HB2 HIS 11 2HB HIS 11 1.912 -5.681 -5.666 103 HB3 HIS 11 1HB HIS 11 1.574 -3.951 -5.614 104 HD2 HIS 11 2HD HIS 11 3.228 -5.930 -8.103 105 HE1 HIS 11 1HE HIS 11 6.029 -2.818 -7.554 106 HE2 HIS 11 2HE HIS 11 5.322 -4.716 -9.086 107 H VAL 12 H VAL 12 0.951 -3.302 -3.322 108 HA VAL 12 HA VAL 12 2.198 -0.705 -3.345 109 HB VAL 12 HB VAL 12 -0.431 -1.100 -2.031 110 HG11 VAL 12 1HG1 VAL 12 0.658 0.750 -4.166 111 HG12 VAL 12 2HG1 VAL 12 0.485 1.128 -2.453 112 HG13 VAL 12 3HG1 VAL 12 -0.948 0.870 -3.447 113 HG21 VAL 12 3HG2 VAL 12 -1.007 -2.590 -3.692 114 HG22 VAL 12 1HG2 VAL 12 0.240 -2.007 -4.793 115 HG23 VAL 12 2HG2 VAL 12 -1.255 -1.095 -4.591 116 H GLY 13 H GLY 13 1.734 -3.223 -1.104 117 HA2 GLY 13 2HA GLY 13 1.608 -1.867 1.343 118 HA3 GLY 13 1HA GLY 13 2.301 -3.470 1.113 119 H LYS 14 H LYS 14 4.543 -3.488 0.155 120 HA LYS 14 HA LYS 14 6.307 -2.073 1.799 121 HB2 LYS 14 2HB LYS 14 6.809 -4.237 0.672 122 HB3 LYS 14 1HB LYS 14 6.924 -3.367 -0.857 123 HG2 LYS 14 2HG LYS 14 8.518 -2.263 1.391 124 HG3 LYS 14 1HG LYS 14 9.061 -3.811 0.744 125 HD2 LYS 14 2HD LYS 14 8.915 -2.762 -1.570 126 HD3 LYS 14 1HD LYS 14 8.691 -1.211 -0.760 127 HE2 LYS 14 2HE LYS 14 10.835 -1.382 0.326 128 HE3 LYS 14 1HE LYS 14 11.034 -3.050 -0.214 129 HZ1 LYS 14 3HZ LYS 14 10.781 -0.732 -2.050 130 HZ2 LYS 14 1HZ LYS 14 11.176 -2.329 -2.465 131 HZ3 LYS 14 2HZ LYS 14 12.267 -1.394 -1.558 132 H THR 15 H THR 15 5.335 -1.534 -1.571 133 HA THR 15 HA THR 15 7.069 0.476 -2.287 134 HB THR 15 HB THR 15 4.130 0.246 -2.932 135 HG1 THR 15 1HG THR 15 6.047 -1.331 -3.515 136 HG21 THR 15 3HG2 THR 15 4.896 2.497 -3.417 137 HG22 THR 15 1HG2 THR 15 4.753 1.614 -4.936 138 HG23 THR 15 2HG2 THR 15 6.340 1.873 -4.213 139 H ILE 16 H ILE 16 4.312 0.597 -0.202 140 HA ILE 16 HA ILE 16 4.012 3.378 -0.020 141 HB ILE 16 HB ILE 16 2.806 1.093 1.113 142 HG12 ILE 16 2HG1 ILE 16 1.133 2.861 1.890 143 HG13 ILE 16 1HG1 ILE 16 2.246 4.063 1.235 144 HG21 ILE 16 1HG2 ILE 16 3.593 3.106 3.242 145 HG22 ILE 16 2HG2 ILE 16 4.301 1.498 3.084 146 HG23 ILE 16 3HG2 ILE 16 2.587 1.673 3.465 147 HD11 ILE 16 3HD1 ILE 16 1.264 3.734 -0.769 148 HD12 ILE 16 1HD1 ILE 16 0.379 2.331 -0.171 149 HD13 ILE 16 2HD1 ILE 16 2.020 2.141 -0.788 150 H HIS 17 H HIS 17 6.034 1.105 1.656 151 HA HIS 17 HA HIS 17 6.950 2.775 3.703 152 HB2 HIS 17 2HB HIS 17 7.619 0.170 2.625 153 HB3 HIS 17 1HB HIS 17 9.062 1.056 3.101 154 HD2 HIS 17 2HD HIS 17 8.552 2.285 5.890 155 HE1 HIS 17 1HE HIS 17 6.407 -1.173 7.013 156 HE2 HIS 17 2HE HIS 17 7.571 0.910 7.882 157 H ARG 18 H ARG 18 7.875 2.402 0.396 158 HA ARG 18 HA ARG 18 10.295 3.889 0.602 159 HB2 ARG 18 2HB ARG 18 8.684 2.796 -1.666 160 HB3 ARG 18 1HB ARG 18 10.010 3.920 -1.975 161 HG2 ARG 18 2HG ARG 18 10.836 1.883 -0.086 162 HG3 ARG 18 1HG ARG 18 10.208 1.138 -1.557 163 HD2 ARG 18 2HD ARG 18 12.717 1.764 -1.511 164 HD3 ARG 18 1HD ARG 18 11.782 2.229 -2.930 165 HE ARG 18 HE ARG 18 11.629 4.376 -1.177 166 HH11 ARG 18 1HH2 ARG 18 14.068 2.556 -2.823 167 HH12 ARG 18 2HH2 ARG 18 15.166 3.888 -2.960 168 HH21 ARG 18 1HH1 ARG 18 13.063 6.129 -1.355 169 HH22 ARG 18 2HH1 ARG 18 14.597 5.911 -2.130 170 H LEU 19 H LEU 19 6.984 4.576 -0.194 171 HA LEU 19 HA LEU 19 7.182 7.053 -1.391 172 HB2 LEU 19 2HB LEU 19 5.150 5.670 0.242 173 HB3 LEU 19 1HB LEU 19 5.006 7.426 0.184 174 HG LEU 19 HG LEU 19 3.785 6.095 -1.649 175 HD11 LEU 19 1HD1 LEU 19 4.507 8.588 -1.632 176 HD12 LEU 19 2HD1 LEU 19 4.084 7.863 -3.183 177 HD13 LEU 19 3HD1 LEU 19 5.779 8.076 -2.741 178 HD21 LEU 19 3HD2 LEU 19 6.170 4.828 -1.929 179 HD22 LEU 19 1HD2 LEU 19 6.334 6.072 -3.167 180 HD23 LEU 19 2HD2 LEU 19 4.981 4.943 -3.224 181 H VAL 20 H VAL 20 7.122 6.251 2.003 182 HA VAL 20 HA VAL 20 7.489 8.920 2.915 183 HB VAL 20 HB VAL 20 7.119 8.046 4.971 184 HG11 VAL 20 1HG1 VAL 20 5.598 6.190 4.854 185 HG12 VAL 20 2HG1 VAL 20 6.343 5.616 3.362 186 HG13 VAL 20 3HG1 VAL 20 5.411 7.113 3.363 187 HG21 VAL 20 3HG2 VAL 20 7.914 5.631 5.521 188 HG22 VAL 20 1HG2 VAL 20 9.131 6.903 5.407 189 HG23 VAL 20 2HG2 VAL 20 8.886 5.792 4.059 190 H THR 21 H THR 21 9.537 6.755 1.491 191 HA THR 21 HA THR 21 11.865 6.502 2.778 192 HB THR 21 HB THR 21 11.683 5.881 0.438 193 HG1 THR 21 1HG THR 21 13.683 7.155 -0.255 194 HG21 THR 21 3HG2 THR 21 10.476 8.246 0.034 195 HG22 THR 21 1HG2 THR 21 11.256 7.357 -1.274 196 HG23 THR 21 2HG2 THR 21 12.105 8.684 -0.480 197 H GLY 22 H GLY 22 10.387 9.494 2.037 198 HA2 GLY 22 2HA GLY 22 12.029 10.989 3.740 199 HA3 GLY 22 1HA GLY 22 12.548 11.252 2.082 Start of MODEL 6 1 H1 PHE 1 1HT PHE 1 3.011 -23.800 -7.011 2 H2 PHE 1 2HT PHE 1 2.052 -24.812 -7.982 3 H3 PHE 1 3HT PHE 1 1.899 -24.857 -6.291 4 HA PHE 1 HA PHE 1 1.500 -22.223 -7.301 5 HB2 PHE 1 2HB PHE 1 0.534 -24.243 -8.981 6 HB3 PHE 1 1HB PHE 1 -0.863 -23.774 -8.012 7 HD1 PHE 1 2HD PHE 1 2.063 -22.039 -9.619 8 HD2 PHE 1 1HD PHE 1 -2.178 -22.102 -8.942 9 HE1 PHE 1 2HE PHE 1 1.816 -19.973 -10.968 10 HE2 PHE 1 1HE PHE 1 -2.425 -20.036 -10.291 11 HZ PHE 1 HZ PHE 1 -0.428 -18.971 -11.304 12 H PHE 2 H PHE 2 1.541 -21.959 -5.015 13 HA PHE 2 HA PHE 2 -0.986 -22.757 -3.719 14 HB2 PHE 2 2HB PHE 2 0.873 -24.242 -2.950 15 HB3 PHE 2 1HB PHE 2 1.716 -22.811 -2.357 16 HD1 PHE 2 1HD PHE 2 -1.392 -24.825 -2.007 17 HD2 PHE 2 2HD PHE 2 1.092 -21.760 -0.308 18 HE1 PHE 2 1HE PHE 2 -2.726 -24.902 0.081 19 HE2 PHE 2 2HE PHE 2 -0.243 -21.838 1.782 20 HZ PHE 2 HZ PHE 2 -2.152 -23.408 1.976 21 H HIS 3 H HIS 3 -2.013 -20.870 -3.476 22 HA HIS 3 HA HIS 3 -0.474 -18.486 -2.694 23 HB2 HIS 3 2HB HIS 3 -2.345 -17.190 -3.438 24 HB3 HIS 3 1HB HIS 3 -2.056 -18.417 -4.672 25 HD2 HIS 3 2HD HIS 3 -5.139 -17.063 -3.607 26 HE1 HIS 3 1HE HIS 3 -5.890 -21.168 -2.968 27 HE2 HIS 3 2HE HIS 3 -6.969 -18.882 -3.206 28 H HIS 4 H HIS 4 -0.331 -18.142 -0.570 29 HA HIS 4 HA HIS 4 -1.665 -19.380 1.471 30 HB2 HIS 4 2HB HIS 4 -0.804 -16.480 1.502 31 HB3 HIS 4 1HB HIS 4 -1.001 -17.537 2.900 32 HD2 HIS 4 2HD HIS 4 0.667 -19.641 0.270 33 HE1 HIS 4 1HE HIS 4 3.853 -17.838 2.373 34 HE2 HIS 4 2HE HIS 4 3.241 -19.658 0.712 35 H ILE 5 H ILE 5 -3.019 -17.825 3.127 36 HA ILE 5 HA ILE 5 -5.611 -17.650 1.939 37 HB ILE 5 HB ILE 5 -5.264 -18.273 4.301 38 HG12 ILE 5 2HG1 ILE 5 -6.801 -16.099 5.082 39 HG13 ILE 5 1HG1 ILE 5 -7.055 -16.161 3.338 40 HG21 ILE 5 1HG2 ILE 5 -4.943 -15.728 5.503 41 HG22 ILE 5 2HG2 ILE 5 -3.692 -15.856 4.266 42 HG23 ILE 5 3HG2 ILE 5 -3.809 -17.079 5.532 43 HD11 ILE 5 3HD1 ILE 5 -7.394 -18.493 5.248 44 HD12 ILE 5 1HD1 ILE 5 -7.647 -18.550 3.503 45 HD13 ILE 5 2HD1 ILE 5 -8.706 -17.569 4.515 46 H PHE 6 H PHE 6 -5.466 -15.085 4.008 47 HA PHE 6 HA PHE 6 -5.915 -13.178 1.898 48 HB2 PHE 6 2HB PHE 6 -6.690 -11.768 3.555 49 HB3 PHE 6 1HB PHE 6 -6.934 -13.331 4.333 50 HD1 PHE 6 2HD PHE 6 -4.511 -10.509 4.022 51 HD2 PHE 6 1HD PHE 6 -5.822 -13.873 6.350 52 HE1 PHE 6 2HE PHE 6 -2.987 -9.833 5.858 53 HE2 PHE 6 1HE PHE 6 -4.297 -13.197 8.185 54 HZ PHE 6 HZ PHE 6 -2.880 -11.177 7.939 55 H ARG 7 H ARG 7 -3.234 -14.122 3.900 56 HA ARG 7 HA ARG 7 -1.687 -11.725 3.407 57 HB2 ARG 7 2HB ARG 7 0.078 -12.857 4.622 58 HB3 ARG 7 1HB ARG 7 -1.446 -13.064 5.486 59 HG2 ARG 7 2HG ARG 7 -1.564 -15.251 3.931 60 HG3 ARG 7 1HG ARG 7 0.190 -15.076 4.017 61 HD2 ARG 7 2HD ARG 7 -1.617 -15.081 6.442 62 HD3 ARG 7 1HD ARG 7 -0.787 -16.510 5.839 63 HE ARG 7 HE ARG 7 1.333 -15.300 6.268 64 HH11 ARG 7 1HH2 ARG 7 -1.591 -14.208 7.799 65 HH12 ARG 7 2HH2 ARG 7 -0.764 -13.399 9.085 66 HH21 ARG 7 1HH1 ARG 7 2.399 -14.236 7.953 67 HH22 ARG 7 2HH1 ARG 7 1.485 -13.414 9.172 68 2HA UVR 8 2HA UVR 8 -1.375 -10.527 1.967 69 1HA UVR 8 1HA UVR 8 -2.590 -11.043 0.788 70 1HB UVR 8 1HB UVR 8 -0.866 -12.476 -1.142 71 2HB UVR 8 2HB UVR 8 -0.087 -13.846 -0.345 72 1HG UVR 8 1HG UVR 8 -2.202 -14.872 0.180 73 2HG UVR 8 2HG UVR 8 -3.134 -13.377 -0.080 74 1HD UVR 8 1HD UVR 8 -2.387 -13.513 -2.563 75 2HD UVR 8 2HD UVR 8 -1.772 -15.150 -2.240 76 1HE UVR 8 1HE UVR 8 -3.868 -15.925 -2.679 77 2HE UVR 8 2HE UVR 8 -4.465 -15.145 -1.184 78 2HZ UVR 8 2HZ UVR 8 -4.593 -13.056 -2.652 79 1HZ UVR 8 1HZ UVR 8 -4.376 -14.036 -3.943 80 H ILE 9 H ILE 9 -2.473 -8.814 0.208 81 HA ILE 9 HA ILE 9 -0.871 -8.306 -2.121 82 HB ILE 9 HB ILE 9 -2.719 -6.478 -0.647 83 HG12 ILE 9 2HG1 ILE 9 -4.237 -7.103 -2.610 84 HG13 ILE 9 1HG1 ILE 9 -3.106 -8.420 -2.922 85 HG21 ILE 9 1HG2 ILE 9 -1.460 -6.338 -3.389 86 HG22 ILE 9 2HG2 ILE 9 -1.225 -5.206 -2.057 87 HG23 ILE 9 3HG2 ILE 9 -2.788 -5.301 -2.869 88 HD11 ILE 9 3HD1 ILE 9 -5.217 -8.774 -1.342 89 HD12 ILE 9 1HD1 ILE 9 -4.132 -8.083 -0.134 90 HD13 ILE 9 2HD1 ILE 9 -3.676 -9.556 -0.991 91 H VAL 10 H VAL 10 1.271 -8.405 -1.169 92 HA VAL 10 HA VAL 10 2.021 -6.281 0.678 93 HB VAL 10 HB VAL 10 4.364 -7.458 -0.161 94 HG11 VAL 10 1HG1 VAL 10 4.313 -8.549 1.981 95 HG12 VAL 10 2HG1 VAL 10 2.550 -8.538 2.009 96 HG13 VAL 10 3HG1 VAL 10 3.443 -7.026 2.163 97 HG21 VAL 10 3HG2 VAL 10 2.818 -9.022 -1.512 98 HG22 VAL 10 1HG2 VAL 10 2.322 -9.678 0.048 99 HG23 VAL 10 2HG2 VAL 10 4.007 -9.791 -0.460 100 H HIS 11 H HIS 11 1.444 -6.416 -2.549 101 HA HIS 11 HA HIS 11 3.608 -5.218 -3.821 102 HB2 HIS 11 2HB HIS 11 1.527 -6.076 -4.925 103 HB3 HIS 11 1HB HIS 11 0.697 -4.622 -4.368 104 HD2 HIS 11 2HD HIS 11 2.880 -5.724 -7.312 105 HE1 HIS 11 1HE HIS 11 2.915 -1.502 -7.351 106 HE2 HIS 11 2HE HIS 11 3.518 -3.586 -8.671 107 H VAL 12 H VAL 12 0.978 -3.097 -3.960 108 HA VAL 12 HA VAL 12 2.216 -0.738 -3.670 109 HB VAL 12 HB VAL 12 0.075 0.178 -2.790 110 HG11 VAL 12 1HG1 VAL 12 0.606 -0.938 -5.242 111 HG12 VAL 12 2HG1 VAL 12 -0.836 0.003 -4.863 112 HG13 VAL 12 3HG1 VAL 12 -0.886 -1.758 -4.786 113 HG21 VAL 12 3HG2 VAL 12 -0.560 -1.600 -1.272 114 HG22 VAL 12 1HG2 VAL 12 -0.595 -2.771 -2.591 115 HG23 VAL 12 2HG2 VAL 12 -1.799 -1.485 -2.520 116 H GLY 13 H GLY 13 1.861 -3.064 -1.221 117 HA2 GLY 13 2HA GLY 13 1.916 -1.497 1.115 118 HA3 GLY 13 1HA GLY 13 2.538 -3.140 0.978 119 H LYS 14 H LYS 14 4.630 -3.114 -0.536 120 HA LYS 14 HA LYS 14 6.656 -1.881 0.964 121 HB2 LYS 14 2HB LYS 14 7.040 -3.927 -0.309 122 HB3 LYS 14 1HB LYS 14 6.740 -3.062 -1.816 123 HG2 LYS 14 2HG LYS 14 8.933 -2.549 -1.882 124 HG3 LYS 14 1HG LYS 14 8.690 -1.551 -0.450 125 HD2 LYS 14 2HD LYS 14 10.430 -3.113 0.094 126 HD3 LYS 14 1HD LYS 14 8.979 -3.660 0.936 127 HE2 LYS 14 2HE LYS 14 9.135 -4.758 -1.759 128 HE3 LYS 14 1HE LYS 14 10.550 -5.185 -0.798 129 HZ1 LYS 14 3HZ LYS 14 9.343 -6.602 0.376 130 HZ2 LYS 14 1HZ LYS 14 8.038 -6.325 -0.671 131 HZ3 LYS 14 2HZ LYS 14 8.192 -5.410 0.753 132 H THR 15 H THR 15 5.103 -1.015 -2.096 133 HA THR 15 HA THR 15 6.793 1.061 -2.859 134 HB THR 15 HB THR 15 3.828 0.730 -3.310 135 HG1 THR 15 1HG THR 15 4.546 -0.715 -4.631 136 HG21 THR 15 3HG2 THR 15 5.826 2.564 -4.666 137 HG22 THR 15 1HG2 THR 15 4.516 3.075 -3.602 138 HG23 THR 15 2HG2 THR 15 4.147 2.336 -5.161 139 H ILE 16 H ILE 16 3.855 1.142 -0.943 140 HA ILE 16 HA ILE 16 3.826 3.882 -0.413 141 HB ILE 16 HB ILE 16 2.285 1.645 0.315 142 HG12 ILE 16 2HG1 ILE 16 0.719 3.430 1.145 143 HG13 ILE 16 1HG1 ILE 16 2.023 4.601 0.933 144 HG21 ILE 16 1HG2 ILE 16 1.912 1.998 2.723 145 HG22 ILE 16 2HG2 ILE 16 3.188 3.215 2.752 146 HG23 ILE 16 3HG2 ILE 16 3.584 1.529 2.420 147 HD11 ILE 16 3HD1 ILE 16 0.251 3.460 -1.062 148 HD12 ILE 16 1HD1 ILE 16 1.939 3.164 -1.478 149 HD13 ILE 16 2HD1 ILE 16 1.371 4.813 -1.213 150 H HIS 17 H HIS 17 5.325 1.211 1.257 151 HA HIS 17 HA HIS 17 6.271 2.526 3.506 152 HB2 HIS 17 2HB HIS 17 6.789 0.018 2.125 153 HB3 HIS 17 1HB HIS 17 8.230 0.669 2.895 154 HD2 HIS 17 2HD HIS 17 6.799 1.908 5.619 155 HE1 HIS 17 1HE HIS 17 5.383 -2.028 6.194 156 HE2 HIS 17 2HE HIS 17 5.785 0.210 7.325 157 H ARG 18 H ARG 18 7.639 2.163 0.318 158 HA ARG 18 HA ARG 18 10.093 3.445 0.865 159 HB2 ARG 18 2HB ARG 18 8.625 2.921 -1.712 160 HB3 ARG 18 1HB ARG 18 10.226 3.660 -1.644 161 HG2 ARG 18 2HG ARG 18 10.413 1.417 0.024 162 HG3 ARG 18 1HG ARG 18 9.485 0.861 -1.369 163 HD2 ARG 18 2HD ARG 18 11.741 0.524 -1.998 164 HD3 ARG 18 1HD ARG 18 11.278 2.018 -2.807 165 HE ARG 18 HE ARG 18 12.691 3.204 -1.349 166 HH11 ARG 18 1HH2 ARG 18 12.390 -0.135 -0.493 167 HH12 ARG 18 2HH2 ARG 18 13.717 -0.111 0.620 168 HH21 ARG 18 1HH1 ARG 18 14.433 3.243 0.105 169 HH22 ARG 18 2HH1 ARG 18 14.873 1.801 0.959 170 H LEU 19 H LEU 19 6.936 4.542 0.001 171 HA LEU 19 HA LEU 19 7.428 7.072 -0.985 172 HB2 LEU 19 2HB LEU 19 5.178 5.693 -0.217 173 HB3 LEU 19 1HB LEU 19 5.243 6.998 0.967 174 HG LEU 19 HG LEU 19 5.395 7.364 -2.038 175 HD11 LEU 19 1HD1 LEU 19 3.143 8.244 -1.874 176 HD12 LEU 19 2HD1 LEU 19 3.161 8.082 -0.119 177 HD13 LEU 19 3HD1 LEU 19 3.155 6.643 -1.136 178 HD21 LEU 19 3HD2 LEU 19 6.322 9.344 -1.445 179 HD22 LEU 19 1HD2 LEU 19 5.953 9.087 0.261 180 HD23 LEU 19 2HD2 LEU 19 4.732 9.772 -0.812 181 H VAL 20 H VAL 20 7.462 5.883 2.274 182 HA VAL 20 HA VAL 20 7.923 8.427 3.478 183 HB VAL 20 HB VAL 20 7.520 7.348 5.422 184 HG11 VAL 20 1HG1 VAL 20 6.793 4.921 3.826 185 HG12 VAL 20 2HG1 VAL 20 5.938 6.437 3.538 186 HG13 VAL 20 3HG1 VAL 20 5.905 5.697 5.138 187 HG21 VAL 20 3HG2 VAL 20 9.302 5.192 4.301 188 HG22 VAL 20 1HG2 VAL 20 8.368 4.924 5.773 189 HG23 VAL 20 2HG2 VAL 20 9.575 6.209 5.715 190 H THR 21 H THR 21 9.799 6.100 1.923 191 HA THR 21 HA THR 21 12.187 5.892 3.175 192 HB THR 21 HB THR 21 11.636 5.044 0.863 193 HG1 THR 21 1HG THR 21 13.990 6.051 1.810 194 HG21 THR 21 3HG2 THR 21 12.821 7.491 -0.309 195 HG22 THR 21 1HG2 THR 21 11.165 7.653 0.276 196 HG23 THR 21 2HG2 THR 21 11.554 6.439 -0.942 197 H GLY 22 H GLY 22 10.687 8.788 2.312 198 HA2 GLY 22 2HA GLY 22 12.465 10.661 1.623 199 HA3 GLY 22 1HA GLY 22 11.334 10.946 2.944 Start of MODEL 7 1 H1 PHE 1 1HT PHE 1 -16.837 -11.163 4.767 2 H2 PHE 1 2HT PHE 1 -16.479 -10.501 3.243 3 H3 PHE 1 3HT PHE 1 -18.077 -10.926 3.634 4 HA PHE 1 HA PHE 1 -17.627 -8.499 3.733 5 HB2 PHE 1 2HB PHE 1 -18.357 -9.790 6.378 6 HB3 PHE 1 1HB PHE 1 -18.855 -8.197 5.808 7 HD1 PHE 1 2HD PHE 1 -20.529 -7.949 4.045 8 HD2 PHE 1 1HD PHE 1 -19.317 -11.831 5.428 9 HE1 PHE 1 2HE PHE 1 -22.480 -8.966 2.900 10 HE2 PHE 1 1HE PHE 1 -21.268 -12.848 4.282 11 HZ PHE 1 HZ PHE 1 -22.849 -11.415 3.019 12 H PHE 2 H PHE 2 -15.728 -7.438 3.798 13 HA PHE 2 HA PHE 2 -14.494 -6.578 6.077 14 HB2 PHE 2 2HB PHE 2 -12.336 -8.137 5.785 15 HB3 PHE 2 1HB PHE 2 -13.650 -8.543 6.889 16 HD1 PHE 2 2HD PHE 2 -13.972 -8.625 3.213 17 HD2 PHE 2 1HD PHE 2 -13.382 -10.947 6.775 18 HE1 PHE 2 2HE PHE 2 -14.410 -10.703 1.930 19 HE2 PHE 2 1HE PHE 2 -13.818 -13.026 5.494 20 HZ PHE 2 HZ PHE 2 -14.334 -12.904 3.071 21 H HIS 3 H HIS 3 -14.431 -4.802 4.628 22 HA HIS 3 HA HIS 3 -12.390 -4.979 2.499 23 HB2 HIS 3 2HB HIS 3 -14.927 -4.113 2.242 24 HB3 HIS 3 1HB HIS 3 -14.150 -2.598 2.701 25 HD2 HIS 3 2HD HIS 3 -15.064 -3.853 -0.522 26 HE1 HIS 3 1HE HIS 3 -11.033 -2.793 -1.190 27 HE2 HIS 3 2HE HIS 3 -13.234 -3.367 -2.319 28 H HIS 4 H HIS 4 -10.960 -4.869 4.573 29 HA HIS 4 HA HIS 4 -10.669 -2.598 6.118 30 HB2 HIS 4 2HB HIS 4 -8.142 -3.826 5.230 31 HB3 HIS 4 1HB HIS 4 -8.753 -3.562 6.857 32 HD2 HIS 4 2HD HIS 4 -10.779 -5.542 7.616 33 HE1 HIS 4 1HE HIS 4 -9.362 -8.403 4.859 34 HE2 HIS 4 2HE HIS 4 -10.850 -8.051 6.888 35 H ILE 5 H ILE 5 -7.935 -1.849 5.562 36 HA ILE 5 HA ILE 5 -8.265 0.476 4.107 37 HB ILE 5 HB ILE 5 -6.331 -0.073 5.595 38 HG12 ILE 5 2HG1 ILE 5 -4.685 1.174 4.298 39 HG13 ILE 5 1HG1 ILE 5 -5.528 0.793 2.799 40 HG21 ILE 5 1HG2 ILE 5 -6.042 -2.360 4.388 41 HG22 ILE 5 2HG2 ILE 5 -4.596 -1.495 4.906 42 HG23 ILE 5 3HG2 ILE 5 -5.097 -1.443 3.216 43 HD11 ILE 5 3HD1 ILE 5 -5.942 3.103 4.042 44 HD12 ILE 5 1HD1 ILE 5 -7.066 2.131 4.990 45 HD13 ILE 5 2HD1 ILE 5 -7.268 2.258 3.243 46 H PHE 6 H PHE 6 -7.172 1.064 2.024 47 HA PHE 6 HA PHE 6 -8.293 -0.031 -0.174 48 HB2 PHE 6 2HB PHE 6 -7.003 1.991 -0.357 49 HB3 PHE 6 1HB PHE 6 -5.517 1.141 0.063 50 HD1 PHE 6 2HD PHE 6 -8.340 0.826 -2.399 51 HD2 PHE 6 1HD PHE 6 -4.113 0.541 -1.690 52 HE1 PHE 6 2HE PHE 6 -7.977 0.273 -4.789 53 HE2 PHE 6 1HE PHE 6 -3.749 -0.012 -4.080 54 HZ PHE 6 HZ PHE 6 -5.681 -0.146 -5.629 55 H ARG 7 H ARG 7 -5.977 -1.575 1.783 56 HA ARG 7 HA ARG 7 -4.331 -3.161 0.546 57 HB2 ARG 7 2HB ARG 7 -5.116 -3.606 2.837 58 HB3 ARG 7 1HB ARG 7 -6.589 -4.322 2.185 59 HG2 ARG 7 2HG ARG 7 -5.373 -6.256 2.360 60 HG3 ARG 7 1HG ARG 7 -4.756 -5.739 0.792 61 HD2 ARG 7 2HD ARG 7 -2.727 -5.950 1.802 62 HD3 ARG 7 1HD ARG 7 -3.100 -4.356 2.450 63 HE ARG 7 HE ARG 7 -3.442 -5.335 4.543 64 HH11 ARG 7 1HH2 ARG 7 -3.217 -7.706 2.032 65 HH12 ARG 7 2HH2 ARG 7 -3.131 -9.051 3.120 66 HH21 ARG 7 1HH1 ARG 7 -3.328 -7.094 5.976 67 HH22 ARG 7 2HH1 ARG 7 -3.194 -8.704 5.353 68 2HA UVR 8 2HA UVR 8 -3.593 -3.017 -1.198 69 1HA UVR 8 1HA UVR 8 -3.574 -3.645 -2.852 70 1HB UVR 8 1HB UVR 8 -7.098 -4.681 -2.467 71 2HB UVR 8 2HB UVR 8 -6.340 -3.198 -3.058 72 1HG UVR 8 1HG UVR 8 -4.619 -5.319 -3.917 73 2HG UVR 8 2HG UVR 8 -6.254 -5.983 -4.148 74 1HD UVR 8 1HD UVR 8 -6.554 -4.732 -6.011 75 2HD UVR 8 2HD UVR 8 -6.200 -3.206 -5.168 76 1HE UVR 8 1HE UVR 8 -3.776 -4.896 -5.739 77 2HE UVR 8 2HE UVR 8 -4.627 -4.351 -7.216 78 2HZ UVR 8 2HZ UVR 8 -3.821 -2.308 -6.854 79 1HZ UVR 8 1HZ UVR 8 -4.456 -2.219 -5.350 80 H ILE 9 H ILE 9 -2.952 -5.851 -3.115 81 HA ILE 9 HA ILE 9 -1.912 -7.683 -1.356 82 HB ILE 9 HB ILE 9 -0.145 -7.512 -3.601 83 HG12 ILE 9 2HG1 ILE 9 -2.034 -6.072 -4.478 84 HG13 ILE 9 1HG1 ILE 9 -1.708 -7.525 -5.423 85 HG21 ILE 9 1HG2 ILE 9 -1.345 -9.667 -4.159 86 HG22 ILE 9 2HG2 ILE 9 -2.382 -9.359 -2.766 87 HG23 ILE 9 3HG2 ILE 9 -0.651 -9.603 -2.539 88 HD11 ILE 9 3HD1 ILE 9 -4.165 -7.074 -4.877 89 HD12 ILE 9 1HD1 ILE 9 -3.759 -7.482 -3.211 90 HD13 ILE 9 2HD1 ILE 9 -3.559 -8.682 -4.485 91 H VAL 10 H VAL 10 0.562 -8.264 -1.308 92 HA VAL 10 HA VAL 10 1.824 -6.362 0.355 93 HB VAL 10 HB VAL 10 3.121 -8.653 -1.137 94 HG11 VAL 10 1HG1 VAL 10 4.347 -8.478 1.274 95 HG12 VAL 10 2HG1 VAL 10 3.933 -6.782 1.022 96 HG13 VAL 10 3HG1 VAL 10 4.925 -7.634 -0.163 97 HG21 VAL 10 3HG2 VAL 10 1.378 -8.520 1.304 98 HG22 VAL 10 1HG2 VAL 10 2.681 -9.708 1.249 99 HG23 VAL 10 2HG2 VAL 10 1.413 -9.733 0.025 100 H HIS 11 H HIS 11 1.330 -6.195 -2.890 101 HA HIS 11 HA HIS 11 3.872 -5.260 -3.805 102 HB2 HIS 11 2HB HIS 11 1.672 -6.115 -5.086 103 HB3 HIS 11 1HB HIS 11 1.413 -4.374 -5.195 104 HD2 HIS 11 2HD HIS 11 4.721 -3.657 -5.546 105 HE1 HIS 11 1HE HIS 11 4.295 -5.924 -9.081 106 HE2 HIS 11 2HE HIS 11 5.760 -4.242 -7.868 107 H VAL 12 H VAL 12 0.928 -3.382 -3.937 108 HA VAL 12 HA VAL 12 2.161 -0.881 -3.786 109 HB VAL 12 HB VAL 12 -0.126 -0.045 -3.167 110 HG11 VAL 12 1HG1 VAL 12 -0.247 -0.052 -5.418 111 HG12 VAL 12 2HG1 VAL 12 -1.046 -1.620 -5.296 112 HG13 VAL 12 3HG1 VAL 12 0.701 -1.536 -5.523 113 HG21 VAL 12 3HG2 VAL 12 -1.411 -1.530 -2.036 114 HG22 VAL 12 1HG2 VAL 12 -0.417 -2.893 -2.548 115 HG23 VAL 12 2HG2 VAL 12 -1.700 -2.294 -3.598 116 H GLY 13 H GLY 13 1.923 -3.201 -1.419 117 HA2 GLY 13 2HA GLY 13 1.510 -1.567 0.897 118 HA3 GLY 13 1HA GLY 13 2.148 -3.209 0.876 119 H LYS 14 H LYS 14 4.411 -3.246 -0.311 120 HA LYS 14 HA LYS 14 6.235 -1.978 1.387 121 HB2 LYS 14 2HB LYS 14 6.736 -4.044 0.158 122 HB3 LYS 14 1HB LYS 14 6.691 -3.145 -1.359 123 HG2 LYS 14 2HG LYS 14 8.888 -2.720 -1.070 124 HG3 LYS 14 1HG LYS 14 8.434 -1.687 0.286 125 HD2 LYS 14 2HD LYS 14 8.708 -3.463 1.858 126 HD3 LYS 14 1HD LYS 14 8.799 -4.674 0.580 127 HE2 LYS 14 2HE LYS 14 11.033 -4.047 1.584 128 HE3 LYS 14 1HE LYS 14 10.934 -3.839 -0.165 129 HZ1 LYS 14 3HZ LYS 14 10.035 -1.475 0.913 130 HZ2 LYS 14 1HZ LYS 14 11.532 -1.746 0.164 131 HZ3 LYS 14 2HZ LYS 14 11.390 -1.891 1.850 132 H THR 15 H THR 15 5.109 -1.150 -1.866 133 HA THR 15 HA THR 15 6.863 0.886 -2.497 134 HB THR 15 HB THR 15 3.912 0.651 -3.081 135 HG1 THR 15 1HG THR 15 5.261 -0.975 -3.937 136 HG21 THR 15 3HG2 THR 15 5.987 2.640 -3.948 137 HG22 THR 15 1HG2 THR 15 4.305 2.914 -3.494 138 HG23 THR 15 2HG2 THR 15 4.691 2.193 -5.057 139 H ILE 16 H ILE 16 4.157 0.874 -0.332 140 HA ILE 16 HA ILE 16 3.918 3.641 0.064 141 HB ILE 16 HB ILE 16 2.680 1.301 1.051 142 HG12 ILE 16 2HG1 ILE 16 0.961 2.889 1.786 143 HG13 ILE 16 1HG1 ILE 16 2.113 4.219 1.661 144 HG21 ILE 16 1HG2 ILE 16 3.555 3.138 3.302 145 HG22 ILE 16 2HG2 ILE 16 4.224 1.532 3.014 146 HG23 ILE 16 3HG2 ILE 16 2.523 1.715 3.444 147 HD11 ILE 16 3HD1 ILE 16 1.700 4.429 -0.540 148 HD12 ILE 16 1HD1 ILE 16 0.445 3.200 -0.385 149 HD13 ILE 16 2HD1 ILE 16 2.091 2.730 -0.809 150 H HIS 17 H HIS 17 5.883 1.183 1.533 151 HA HIS 17 HA HIS 17 6.921 2.634 3.672 152 HB2 HIS 17 2HB HIS 17 7.467 0.129 2.363 153 HB3 HIS 17 1HB HIS 17 8.977 0.950 2.744 154 HD2 HIS 17 2HD HIS 17 8.000 2.292 5.644 155 HE1 HIS 17 1HE HIS 17 7.268 -1.713 6.761 156 HE2 HIS 17 2HE HIS 17 7.608 0.647 7.633 157 H ARG 18 H ARG 18 8.011 2.282 0.370 158 HA ARG 18 HA ARG 18 10.322 3.871 0.624 159 HB2 ARG 18 2HB ARG 18 8.697 2.973 -1.735 160 HB3 ARG 18 1HB ARG 18 10.093 4.035 -1.923 161 HG2 ARG 18 2HG ARG 18 10.975 1.979 -0.222 162 HG3 ARG 18 1HG ARG 18 10.022 1.167 -1.464 163 HD2 ARG 18 2HD ARG 18 11.317 2.382 -3.208 164 HD3 ARG 18 1HD ARG 18 12.307 3.101 -1.943 165 HE ARG 18 HE ARG 18 12.543 0.436 -2.981 166 HH11 ARG 18 1HH2 ARG 18 12.868 2.424 -0.168 167 HH12 ARG 18 2HH2 ARG 18 14.064 1.418 0.576 168 HH21 ARG 18 1HH1 ARG 18 14.114 -0.888 -2.015 169 HH22 ARG 18 2HH1 ARG 18 14.771 -0.458 -0.471 170 H LEU 19 H LEU 19 6.990 4.556 0.032 171 HA LEU 19 HA LEU 19 7.077 7.072 -1.088 172 HB2 LEU 19 2HB LEU 19 5.098 5.492 -0.022 173 HB3 LEU 19 1HB LEU 19 5.130 6.860 1.089 174 HG LEU 19 HG LEU 19 5.032 7.171 -1.920 175 HD11 LEU 19 1HD1 LEU 19 2.916 6.347 -1.664 176 HD12 LEU 19 2HD1 LEU 19 2.584 7.965 -1.046 177 HD13 LEU 19 3HD1 LEU 19 2.903 6.640 0.074 178 HD21 LEU 19 3HD2 LEU 19 3.950 9.410 -0.809 179 HD22 LEU 19 1HD2 LEU 19 5.660 9.255 -1.213 180 HD23 LEU 19 2HD2 LEU 19 5.116 8.966 0.440 181 H VAL 20 H VAL 20 7.518 6.092 2.221 182 HA VAL 20 HA VAL 20 7.836 8.741 3.227 183 HB VAL 20 HB VAL 20 7.677 7.759 5.244 184 HG11 VAL 20 1HG1 VAL 20 6.069 6.538 3.630 185 HG12 VAL 20 2HG1 VAL 20 6.345 5.820 5.217 186 HG13 VAL 20 3HG1 VAL 20 7.172 5.173 3.800 187 HG21 VAL 20 3HG2 VAL 20 9.908 6.938 5.414 188 HG22 VAL 20 1HG2 VAL 20 9.628 5.724 4.167 189 HG23 VAL 20 2HG2 VAL 20 8.877 5.548 5.753 190 H THR 21 H THR 21 9.789 6.561 1.584 191 HA THR 21 HA THR 21 12.293 6.644 2.617 192 HB THR 21 HB THR 21 11.639 5.627 0.408 193 HG1 THR 21 1HG THR 21 13.946 7.130 0.876 194 HG21 THR 21 3HG2 THR 21 11.299 6.908 -1.467 195 HG22 THR 21 1HG2 THR 21 12.410 8.168 -0.933 196 HG23 THR 21 2HG2 THR 21 10.780 8.089 -0.264 197 H GLY 22 H GLY 22 10.427 9.336 1.875 198 HA2 GLY 22 2HA GLY 22 11.756 11.389 0.915 199 HA3 GLY 22 1HA GLY 22 10.983 11.549 2.489 Start of MODEL 8 1 H1 PHE 1 1HT PHE 1 2.552 2.286 15.085 2 H2 PHE 1 2HT PHE 1 3.267 3.251 13.882 3 H3 PHE 1 3HT PHE 1 3.970 1.766 14.315 4 HA PHE 1 HA PHE 1 1.339 2.135 12.991 5 HB2 PHE 1 2HB PHE 1 3.474 0.546 11.718 6 HB3 PHE 1 1HB PHE 1 2.382 1.736 11.009 7 HD1 PHE 1 1HD PHE 1 5.432 1.385 13.133 8 HD2 PHE 1 2HD PHE 1 3.095 3.956 10.607 9 HE1 PHE 1 1HE PHE 1 7.243 3.080 13.181 10 HE2 PHE 1 2HE PHE 1 4.904 5.649 10.656 11 HZ PHE 1 HZ PHE 1 6.979 5.212 11.943 12 H PHE 2 H PHE 2 0.090 0.305 12.827 13 HA PHE 2 HA PHE 2 0.919 -1.965 14.507 14 HB2 PHE 2 2HB PHE 2 -1.625 -0.639 13.917 15 HB3 PHE 2 1HB PHE 2 -1.718 -2.397 13.810 16 HD1 PHE 2 2HD PHE 2 0.339 -0.146 15.990 17 HD2 PHE 2 1HD PHE 2 -2.684 -3.191 15.792 18 HE1 PHE 2 2HE PHE 2 0.329 -0.298 18.465 19 HE2 PHE 2 1HE PHE 2 -2.694 -3.344 18.266 20 HZ PHE 2 HZ PHE 2 -1.187 -1.898 19.604 21 H HIS 3 H HIS 3 0.606 -4.129 13.772 22 HA HIS 3 HA HIS 3 0.029 -4.580 10.955 23 HB2 HIS 3 2HB HIS 3 2.190 -5.751 10.569 24 HB3 HIS 3 1HB HIS 3 2.392 -4.021 10.843 25 HD2 HIS 3 2HD HIS 3 4.266 -6.951 11.938 26 HE1 HIS 3 1HE HIS 3 4.089 -4.629 15.459 27 HE2 HIS 3 2HE HIS 3 5.245 -6.589 14.332 28 H HIS 4 H HIS 4 -0.292 -5.432 14.070 29 HA HIS 4 HA HIS 4 0.133 -8.047 14.529 30 HB2 HIS 4 2HB HIS 4 -2.451 -6.540 14.969 31 HB3 HIS 4 1HB HIS 4 -2.114 -8.129 15.655 32 HD2 HIS 4 2HD HIS 4 1.133 -6.215 15.750 33 HE1 HIS 4 1HE HIS 4 -0.728 -5.384 19.447 34 HE2 HIS 4 2HE HIS 4 1.449 -5.230 18.147 35 H ILE 5 H ILE 5 -2.960 -7.078 13.042 36 HA ILE 5 HA ILE 5 -3.820 -9.530 12.175 37 HB ILE 5 HB ILE 5 -5.059 -7.344 11.989 38 HG12 ILE 5 2HG1 ILE 5 -5.203 -8.569 9.283 39 HG13 ILE 5 1HG1 ILE 5 -5.409 -9.669 10.647 40 HG21 ILE 5 1HG2 ILE 5 -3.269 -6.063 10.876 41 HG22 ILE 5 2HG2 ILE 5 -4.740 -6.060 9.902 42 HG23 ILE 5 3HG2 ILE 5 -3.393 -7.111 9.463 43 HD11 ILE 5 3HD1 ILE 5 -7.352 -8.635 11.369 44 HD12 ILE 5 1HD1 ILE 5 -7.487 -8.373 9.630 45 HD13 ILE 5 2HD1 ILE 5 -6.904 -7.076 10.674 46 H PHE 6 H PHE 6 -4.088 -9.931 9.624 47 HA PHE 6 HA PHE 6 -1.484 -10.745 8.736 48 HB2 PHE 6 2HB PHE 6 -3.120 -12.261 8.099 49 HB3 PHE 6 1HB PHE 6 -4.285 -10.998 7.704 50 HD1 PHE 6 2HD PHE 6 -1.015 -12.452 6.609 51 HD2 PHE 6 1HD PHE 6 -4.526 -10.246 5.487 52 HE1 PHE 6 2HE PHE 6 -0.311 -12.540 4.232 53 HE2 PHE 6 1HE PHE 6 -3.822 -10.334 3.110 54 HZ PHE 6 HZ PHE 6 -1.715 -11.481 2.483 55 H ARG 7 H ARG 7 -3.962 -8.628 7.275 56 HA ARG 7 HA ARG 7 -2.495 -7.641 5.152 57 HB2 ARG 7 2HB ARG 7 -4.201 -6.137 4.891 58 HB3 ARG 7 1HB ARG 7 -4.979 -7.179 6.079 59 HG2 ARG 7 2HG ARG 7 -3.984 -5.676 7.876 60 HG3 ARG 7 1HG ARG 7 -3.547 -4.563 6.582 61 HD2 ARG 7 2HD ARG 7 -5.777 -4.100 6.048 62 HD3 ARG 7 1HD ARG 7 -6.366 -5.583 6.793 63 HE ARG 7 HE ARG 7 -5.539 -4.384 8.966 64 HH11 ARG 7 1HH2 ARG 7 -6.992 -2.952 6.167 65 HH12 ARG 7 2HH2 ARG 7 -7.686 -1.625 7.038 66 HH21 ARG 7 1HH1 ARG 7 -6.449 -2.646 10.110 67 HH22 ARG 7 2HH1 ARG 7 -7.379 -1.453 9.268 68 2HA UVR 8 2HA UVR 8 -1.840 -4.074 4.119 69 1HA UVR 8 1HA UVR 8 -2.774 -5.563 4.280 70 1HB UVR 8 1HB UVR 8 0.243 -4.993 7.209 71 2HB UVR 8 2HB UVR 8 0.741 -6.079 5.909 72 1HG UVR 8 1HG UVR 8 1.779 -4.347 4.881 73 2HG UVR 8 2HG UVR 8 0.249 -3.459 4.697 74 1HD UVR 8 1HD UVR 8 0.606 -2.701 7.182 75 2HD UVR 8 2HD UVR 8 2.277 -3.296 7.041 76 1HE UVR 8 1HE UVR 8 2.712 -1.158 6.319 77 2HE UVR 8 2HE UVR 8 2.085 -1.694 4.732 78 2HZ UVR 8 2HZ UVR 8 0.939 0.271 5.432 79 1HZ UVR 8 1HZ UVR 8 -0.142 -0.954 5.516 80 H ILE 9 H ILE 9 -2.325 -5.415 1.986 81 HA ILE 9 HA ILE 9 -0.734 -7.419 0.985 82 HB ILE 9 HB ILE 9 -0.823 -5.540 -1.073 83 HG12 ILE 9 2HG1 ILE 9 -3.058 -4.614 -0.958 84 HG13 ILE 9 1HG1 ILE 9 -3.372 -5.463 0.554 85 HG21 ILE 9 1HG2 ILE 9 -2.799 -6.949 -1.796 86 HG22 ILE 9 2HG2 ILE 9 -2.683 -7.776 -0.242 87 HG23 ILE 9 3HG2 ILE 9 -1.348 -7.865 -1.392 88 HD11 ILE 9 3HD1 ILE 9 -0.957 -3.959 0.858 89 HD12 ILE 9 1HD1 ILE 9 -2.484 -3.757 1.714 90 HD13 ILE 9 2HD1 ILE 9 -2.199 -2.889 0.206 91 H VAL 10 H VAL 10 1.191 -7.393 -0.337 92 HA VAL 10 HA VAL 10 3.238 -5.688 0.828 93 HB VAL 10 HB VAL 10 3.261 -8.134 -0.904 94 HG11 VAL 10 1HG1 VAL 10 4.989 -7.033 -1.992 95 HG12 VAL 10 2HG1 VAL 10 5.872 -7.740 -0.640 96 HG13 VAL 10 3HG1 VAL 10 5.385 -6.046 -0.585 97 HG21 VAL 10 3HG2 VAL 10 3.858 -9.147 1.030 98 HG22 VAL 10 1HG2 VAL 10 3.424 -7.643 1.843 99 HG23 VAL 10 2HG2 VAL 10 5.096 -7.934 1.359 100 H HIS 11 H HIS 11 2.744 -6.770 -2.472 101 HA HIS 11 HA HIS 11 4.067 -5.104 -4.011 102 HB2 HIS 11 2HB HIS 11 1.464 -6.341 -4.269 103 HB3 HIS 11 1HB HIS 11 1.529 -4.815 -5.147 104 HD2 HIS 11 2HD HIS 11 4.557 -7.374 -4.870 105 HE1 HIS 11 1HE HIS 11 3.510 -6.920 -8.935 106 HE2 HIS 11 2HE HIS 11 5.166 -7.989 -7.334 107 H VAL 12 H VAL 12 0.799 -3.975 -3.718 108 HA VAL 12 HA VAL 12 1.475 -1.248 -3.986 109 HB VAL 12 HB VAL 12 -0.884 -0.821 -3.364 110 HG11 VAL 12 1HG1 VAL 12 -1.566 -1.520 -5.415 111 HG12 VAL 12 2HG1 VAL 12 -1.187 -3.207 -5.064 112 HG13 VAL 12 3HG1 VAL 12 0.088 -2.108 -5.590 113 HG21 VAL 12 3HG2 VAL 12 -0.594 -3.125 -1.847 114 HG22 VAL 12 1HG2 VAL 12 -1.584 -3.666 -3.202 115 HG23 VAL 12 2HG2 VAL 12 -2.124 -2.321 -2.197 116 H GLY 13 H GLY 13 1.999 -3.241 -1.403 117 HA2 GLY 13 2HA GLY 13 1.445 -1.266 0.681 118 HA3 GLY 13 1HA GLY 13 2.039 -2.906 0.924 119 H LYS 14 H LYS 14 4.271 -3.194 -0.323 120 HA LYS 14 HA LYS 14 6.224 -1.886 1.118 121 HB2 LYS 14 2HB LYS 14 6.692 -3.930 -0.095 122 HB3 LYS 14 1HB LYS 14 6.384 -3.124 -1.634 123 HG2 LYS 14 2HG LYS 14 8.799 -3.266 -1.231 124 HG3 LYS 14 1HG LYS 14 8.279 -1.581 -1.181 125 HD2 LYS 14 2HD LYS 14 8.431 -1.468 1.167 126 HD3 LYS 14 1HD LYS 14 8.395 -3.222 1.344 127 HE2 LYS 14 2HE LYS 14 10.656 -2.832 1.661 128 HE3 LYS 14 1HE LYS 14 10.633 -3.072 -0.085 129 HZ1 LYS 14 3HZ LYS 14 11.514 -0.845 1.270 130 HZ2 LYS 14 1HZ LYS 14 10.037 -0.379 0.578 131 HZ3 LYS 14 2HZ LYS 14 11.279 -0.993 -0.406 132 H THR 15 H THR 15 4.708 -0.993 -1.917 133 HA THR 15 HA THR 15 6.436 1.006 -2.767 134 HB THR 15 HB THR 15 3.526 0.469 -3.147 135 HG1 THR 15 1HG THR 15 4.889 -0.577 -4.506 136 HG21 THR 15 3HG2 THR 15 3.572 2.504 -4.728 137 HG22 THR 15 1HG2 THR 15 4.969 3.039 -3.793 138 HG23 THR 15 2HG2 THR 15 3.406 2.830 -3.002 139 H ILE 16 H ILE 16 3.688 1.185 -0.604 140 HA ILE 16 HA ILE 16 3.759 3.936 -0.116 141 HB ILE 16 HB ILE 16 2.251 1.729 0.779 142 HG12 ILE 16 2HG1 ILE 16 0.826 3.608 1.761 143 HG13 ILE 16 1HG1 ILE 16 2.094 4.716 1.235 144 HG21 ILE 16 1HG2 ILE 16 3.751 1.684 2.770 145 HG22 ILE 16 2HG2 ILE 16 2.089 2.102 3.189 146 HG23 ILE 16 3HG2 ILE 16 3.321 3.362 3.102 147 HD11 ILE 16 3HD1 ILE 16 1.064 4.752 -0.774 148 HD12 ILE 16 1HD1 ILE 16 0.032 3.387 -0.345 149 HD13 ILE 16 2HD1 ILE 16 1.647 3.101 -0.995 150 H HIS 17 H HIS 17 5.384 1.250 1.382 151 HA HIS 17 HA HIS 17 6.532 2.545 3.558 152 HB2 HIS 17 2HB HIS 17 6.812 0.013 2.212 153 HB3 HIS 17 1HB HIS 17 8.393 0.635 2.679 154 HD2 HIS 17 2HD HIS 17 8.563 1.261 5.562 155 HE1 HIS 17 1HE HIS 17 5.359 -1.303 6.552 156 HE2 HIS 17 2HE HIS 17 7.297 0.043 7.493 157 H ARG 18 H ARG 18 7.747 2.032 0.312 158 HA ARG 18 HA ARG 18 10.232 3.239 0.577 159 HB2 ARG 18 2HB ARG 18 8.386 2.850 -1.748 160 HB3 ARG 18 1HB ARG 18 9.879 3.769 -1.939 161 HG2 ARG 18 2HG ARG 18 10.442 1.349 -0.482 162 HG3 ARG 18 1HG ARG 18 9.573 0.948 -1.963 163 HD2 ARG 18 2HD ARG 18 11.891 0.985 -2.548 164 HD3 ARG 18 1HD ARG 18 11.199 2.472 -3.190 165 HE ARG 18 HE ARG 18 12.088 3.291 -0.788 166 HH11 ARG 18 1HH2 ARG 18 13.511 1.333 -3.262 167 HH12 ARG 18 2HH2 ARG 18 15.133 1.828 -2.912 168 HH21 ARG 18 1HH1 ARG 18 14.212 3.942 -0.322 169 HH22 ARG 18 2HH1 ARG 18 15.531 3.306 -1.247 170 H LEU 19 H LEU 19 7.136 4.630 -0.300 171 HA LEU 19 HA LEU 19 7.744 7.188 -0.953 172 HB2 LEU 19 2HB LEU 19 5.435 5.922 -0.272 173 HB3 LEU 19 1HB LEU 19 5.623 7.035 1.082 174 HG LEU 19 HG LEU 19 5.628 7.769 -1.859 175 HD11 LEU 19 1HD1 LEU 19 3.475 7.279 -0.264 176 HD12 LEU 19 2HD1 LEU 19 3.463 8.446 -1.587 177 HD13 LEU 19 3HD1 LEU 19 3.738 8.991 0.068 178 HD21 LEU 19 3HD2 LEU 19 7.102 9.324 -0.935 179 HD22 LEU 19 1HD2 LEU 19 6.317 9.281 0.644 180 HD23 LEU 19 2HD2 LEU 19 5.555 10.136 -0.696 181 H VAL 20 H VAL 20 7.419 5.971 2.326 182 HA VAL 20 HA VAL 20 8.177 8.345 3.626 183 HB VAL 20 HB VAL 20 7.781 7.181 5.508 184 HG11 VAL 20 1HG1 VAL 20 6.134 6.405 3.620 185 HG12 VAL 20 2HG1 VAL 20 6.109 5.597 5.188 186 HG13 VAL 20 3HG1 VAL 20 6.945 4.852 3.827 187 HG21 VAL 20 3HG2 VAL 20 8.557 4.707 5.715 188 HG22 VAL 20 1HG2 VAL 20 9.789 5.968 5.737 189 HG23 VAL 20 2HG2 VAL 20 9.498 5.045 4.264 190 H THR 21 H THR 21 9.961 6.293 1.741 191 HA THR 21 HA THR 21 12.342 5.705 2.802 192 HB THR 21 HB THR 21 12.093 5.390 0.455 193 HG1 THR 21 1HG THR 21 13.937 6.809 -0.293 194 HG21 THR 21 3HG2 THR 21 10.802 7.820 0.491 195 HG22 THR 21 1HG2 THR 21 11.256 6.945 -0.969 196 HG23 THR 21 2HG2 THR 21 12.306 8.213 -0.340 197 H GLY 22 H GLY 22 11.029 8.851 2.589 198 HA2 GLY 22 2HA GLY 22 12.984 10.678 2.559 199 HA3 GLY 22 1HA GLY 22 11.708 10.752 3.771 Start of MODEL 9 1 H1 PHE 1 1HT PHE 1 -11.399 2.102 8.319 2 H2 PHE 1 2HT PHE 1 -11.748 1.215 6.912 3 H3 PHE 1 3HT PHE 1 -10.175 1.210 7.554 4 HA PHE 1 HA PHE 1 -12.054 0.372 9.508 5 HB2 PHE 1 2HB PHE 1 -11.903 -1.245 6.945 6 HB3 PHE 1 1HB PHE 1 -12.721 -1.732 8.431 7 HD1 PHE 1 2HD PHE 1 -14.428 0.102 9.382 8 HD2 PHE 1 1HD PHE 1 -13.186 -0.237 5.284 9 HE1 PHE 1 2HE PHE 1 -16.462 1.325 8.665 10 HE2 PHE 1 1HE PHE 1 -15.221 0.985 4.567 11 HZ PHE 1 HZ PHE 1 -16.859 1.766 6.257 12 H PHE 2 H PHE 2 -9.815 0.755 10.347 13 HA PHE 2 HA PHE 2 -7.820 -0.043 11.160 14 HB2 PHE 2 2HB PHE 2 -8.866 -2.755 10.321 15 HB3 PHE 2 1HB PHE 2 -7.657 -2.412 11.560 16 HD1 PHE 2 2HD PHE 2 -8.303 -1.342 13.693 17 HD2 PHE 2 1HD PHE 2 -11.228 -2.419 10.738 18 HE1 PHE 2 2HE PHE 2 -10.101 -1.092 15.383 19 HE2 PHE 2 1HE PHE 2 -13.027 -2.170 12.427 20 HZ PHE 2 HZ PHE 2 -12.464 -1.507 14.750 21 H HIS 3 H HIS 3 -5.857 -1.471 10.520 22 HA HIS 3 HA HIS 3 -5.400 -1.064 7.632 23 HB2 HIS 3 2HB HIS 3 -3.958 0.101 9.441 24 HB3 HIS 3 1HB HIS 3 -3.232 -1.489 9.675 25 HD2 HIS 3 2HD HIS 3 -3.949 0.704 6.405 26 HE1 HIS 3 1HE HIS 3 -0.174 -1.155 6.060 27 HE2 HIS 3 2HE HIS 3 -1.829 0.391 4.912 28 H HIS 4 H HIS 4 -6.318 -3.061 6.983 29 HA HIS 4 HA HIS 4 -6.008 -5.581 7.910 30 HB2 HIS 4 2HB HIS 4 -5.721 -4.713 5.027 31 HB3 HIS 4 1HB HIS 4 -6.019 -6.365 5.556 32 HD2 HIS 4 2HD HIS 4 -8.647 -6.886 6.371 33 HE1 HIS 4 1HE HIS 4 -10.161 -3.005 5.695 34 HE2 HIS 4 2HE HIS 4 -10.793 -5.399 6.267 35 H ILE 5 H ILE 5 -4.033 -5.739 9.073 36 HA ILE 5 HA ILE 5 -1.528 -5.619 7.609 37 HB ILE 5 HB ILE 5 -1.168 -4.838 9.740 38 HG12 ILE 5 2HG1 ILE 5 0.207 -6.993 9.224 39 HG13 ILE 5 1HG1 ILE 5 0.211 -6.364 10.866 40 HG21 ILE 5 1HG2 ILE 5 -2.234 -6.071 11.759 41 HG22 ILE 5 2HG2 ILE 5 -3.270 -6.834 10.552 42 HG23 ILE 5 3HG2 ILE 5 -3.278 -5.080 10.740 43 HD11 ILE 5 3HD1 ILE 5 -0.836 -8.193 11.688 44 HD12 ILE 5 1HD1 ILE 5 -0.414 -8.963 10.161 45 HD13 ILE 5 2HD1 ILE 5 -2.003 -8.235 10.370 46 H PHE 6 H PHE 6 -3.909 -7.917 8.336 47 HA PHE 6 HA PHE 6 -2.338 -10.276 8.459 48 HB2 PHE 6 2HB PHE 6 -4.333 -11.404 8.513 49 HB3 PHE 6 1HB PHE 6 -4.924 -9.795 8.926 50 HD1 PHE 6 2HD PHE 6 -5.382 -8.244 6.763 51 HD2 PHE 6 1HD PHE 6 -5.445 -12.540 6.814 52 HE1 PHE 6 2HE PHE 6 -6.807 -8.249 4.732 53 HE2 PHE 6 1HE PHE 6 -6.869 -12.543 4.784 54 HZ PHE 6 HZ PHE 6 -7.550 -10.398 3.744 55 H ARG 7 H ARG 7 -1.920 -8.252 6.180 56 HA ARG 7 HA ARG 7 -2.622 -9.478 3.740 57 HB2 ARG 7 2HB ARG 7 -0.404 -7.570 4.493 58 HB3 ARG 7 1HB ARG 7 -0.672 -8.111 2.835 59 HG2 ARG 7 2HG ARG 7 -3.212 -7.364 3.746 60 HG3 ARG 7 1HG ARG 7 -2.131 -6.121 4.377 61 HD2 ARG 7 2HD ARG 7 -1.120 -6.142 1.964 62 HD3 ARG 7 1HD ARG 7 -2.644 -6.906 1.520 63 HE ARG 7 HE ARG 7 -3.270 -4.642 3.035 64 HH11 ARG 7 1HH2 ARG 7 -1.714 -5.472 0.058 65 HH12 ARG 7 2HH2 ARG 7 -2.143 -3.994 -0.739 66 HH21 ARG 7 1HH1 ARG 7 -3.837 -2.702 1.998 67 HH22 ARG 7 2HH1 ARG 7 -3.345 -2.427 0.359 68 2HA UVR 8 2HA UVR 8 -2.129 -9.749 2.004 69 1HA UVR 8 1HA UVR 8 -1.822 -11.257 1.132 70 1HB UVR 8 1HB UVR 8 0.304 -12.490 3.903 71 2HB UVR 8 2HB UVR 8 -1.258 -12.905 3.188 72 1HG UVR 8 1HG UVR 8 -0.211 -13.851 1.413 73 2HG UVR 8 2HG UVR 8 0.631 -12.338 1.000 74 1HD UVR 8 1HD UVR 8 2.409 -13.827 1.350 75 2HD UVR 8 2HD UVR 8 2.344 -13.045 2.947 76 1HE UVR 8 1HE UVR 8 0.557 -15.159 3.312 77 2HE UVR 8 2HE UVR 8 1.701 -15.902 2.154 78 2HZ UVR 8 2HZ UVR 8 3.475 -15.492 3.648 79 1HZ UVR 8 1HZ UVR 8 2.646 -14.400 4.540 80 H ILE 9 H ILE 9 -2.200 -8.877 -0.082 81 HA ILE 9 HA ILE 9 -0.173 -8.689 -1.983 82 HB ILE 9 HB ILE 9 -2.299 -6.742 -1.218 83 HG12 ILE 9 2HG1 ILE 9 -3.207 -7.569 -3.457 84 HG13 ILE 9 1HG1 ILE 9 -1.967 -8.822 -3.379 85 HG21 ILE 9 1HG2 ILE 9 -0.124 -6.581 -3.255 86 HG22 ILE 9 2HG2 ILE 9 -0.858 -5.291 -2.301 87 HG23 ILE 9 3HG2 ILE 9 -1.717 -5.961 -3.687 88 HD11 ILE 9 3HD1 ILE 9 -4.400 -9.236 -2.380 89 HD12 ILE 9 1HD1 ILE 9 -3.708 -8.417 -0.981 90 HD13 ILE 9 2HD1 ILE 9 -2.967 -9.896 -1.590 91 H VAL 10 H VAL 10 1.889 -8.176 -1.543 92 HA VAL 10 HA VAL 10 2.439 -6.009 0.369 93 HB VAL 10 HB VAL 10 3.566 -8.305 0.524 94 HG11 VAL 10 1HG1 VAL 10 3.989 -8.227 -2.045 95 HG12 VAL 10 2HG1 VAL 10 5.267 -8.856 -1.005 96 HG13 VAL 10 3HG1 VAL 10 5.368 -7.209 -1.628 97 HG21 VAL 10 3HG2 VAL 10 4.366 -5.831 1.288 98 HG22 VAL 10 1HG2 VAL 10 5.708 -6.267 0.231 99 HG23 VAL 10 2HG2 VAL 10 5.307 -7.286 1.613 100 H HIS 11 H HIS 11 1.938 -6.354 -2.861 101 HA HIS 11 HA HIS 11 4.049 -4.990 -4.094 102 HB2 HIS 11 2HB HIS 11 1.514 -5.978 -4.849 103 HB3 HIS 11 1HB HIS 11 1.546 -4.280 -5.316 104 HD2 HIS 11 2HD HIS 11 2.128 -7.148 -7.310 105 HE1 HIS 11 1HE HIS 11 5.671 -4.981 -8.068 106 HE2 HIS 11 2HE HIS 11 4.198 -6.883 -8.879 107 H VAL 12 H VAL 12 0.936 -3.438 -3.959 108 HA VAL 12 HA VAL 12 1.978 -0.827 -3.850 109 HB VAL 12 HB VAL 12 -0.386 -0.196 -3.200 110 HG11 VAL 12 1HG1 VAL 12 -1.293 -0.804 -5.373 111 HG12 VAL 12 2HG1 VAL 12 -0.128 -2.117 -5.532 112 HG13 VAL 12 3HG1 VAL 12 0.423 -0.443 -5.561 113 HG21 VAL 12 3HG2 VAL 12 -0.675 -2.504 -2.033 114 HG22 VAL 12 1HG2 VAL 12 -1.008 -3.114 -3.654 115 HG23 VAL 12 2HG2 VAL 12 -2.037 -1.865 -2.952 116 H GLY 13 H GLY 13 1.888 -3.169 -1.482 117 HA2 GLY 13 2HA GLY 13 1.381 -1.530 0.824 118 HA3 GLY 13 1HA GLY 13 2.064 -3.154 0.825 119 H LYS 14 H LYS 14 4.353 -3.158 -0.303 120 HA LYS 14 HA LYS 14 6.136 -1.843 1.375 121 HB2 LYS 14 2HB LYS 14 6.813 -3.800 0.124 122 HB3 LYS 14 1HB LYS 14 6.549 -2.958 -1.401 123 HG2 LYS 14 2HG LYS 14 8.939 -2.966 -0.857 124 HG3 LYS 14 1HG LYS 14 8.310 -1.319 -0.782 125 HD2 LYS 14 2HD LYS 14 8.445 -1.223 1.529 126 HD3 LYS 14 1HD LYS 14 8.272 -2.969 1.716 127 HE2 LYS 14 2HE LYS 14 10.514 -3.375 1.301 128 HE3 LYS 14 1HE LYS 14 10.699 -1.931 0.306 129 HZ1 LYS 14 3HZ LYS 14 11.441 -2.180 2.911 130 HZ2 LYS 14 1HZ LYS 14 9.979 -1.327 3.009 131 HZ3 LYS 14 2HZ LYS 14 11.254 -0.718 2.066 132 H THR 15 H THR 15 4.811 -0.911 -1.749 133 HA THR 15 HA THR 15 6.450 1.197 -2.431 134 HB THR 15 HB THR 15 3.501 0.758 -2.819 135 HG1 THR 15 1HG THR 15 4.797 -0.527 -4.061 136 HG21 THR 15 3HG2 THR 15 3.698 3.141 -2.807 137 HG22 THR 15 1HG2 THR 15 3.708 2.659 -4.504 138 HG23 THR 15 2HG2 THR 15 5.217 3.086 -3.700 139 H ILE 16 H ILE 16 3.760 1.104 -0.214 140 HA ILE 16 HA ILE 16 3.600 3.825 0.387 141 HB ILE 16 HB ILE 16 2.363 1.455 1.272 142 HG12 ILE 16 2HG1 ILE 16 0.790 3.093 2.348 143 HG13 ILE 16 1HG1 ILE 16 1.948 4.373 1.986 144 HG21 ILE 16 1HG2 ILE 16 3.948 1.422 3.170 145 HG22 ILE 16 2HG2 ILE 16 2.306 1.767 3.717 146 HG23 ILE 16 3HG2 ILE 16 3.483 3.073 3.584 147 HD11 ILE 16 3HD1 ILE 16 1.059 4.547 -0.072 148 HD12 ILE 16 1HD1 ILE 16 -0.015 3.186 0.247 149 HD13 ILE 16 2HD1 ILE 16 1.596 2.902 -0.412 150 H HIS 17 H HIS 17 5.502 1.246 1.748 151 HA HIS 17 HA HIS 17 6.698 2.661 3.838 152 HB2 HIS 17 2HB HIS 17 7.005 0.083 2.556 153 HB3 HIS 17 1HB HIS 17 8.566 0.770 2.998 154 HD2 HIS 17 2HD HIS 17 7.893 2.116 5.874 155 HE1 HIS 17 1HE HIS 17 6.229 -1.618 6.928 156 HE2 HIS 17 2HE HIS 17 7.108 0.584 7.837 157 H ARG 18 H ARG 18 7.992 1.817 0.678 158 HA ARG 18 HA ARG 18 10.317 3.352 0.849 159 HB2 ARG 18 2HB ARG 18 8.760 2.476 -1.581 160 HB3 ARG 18 1HB ARG 18 10.391 3.150 -1.625 161 HG2 ARG 18 2HG ARG 18 9.968 0.890 0.255 162 HG3 ARG 18 1HG ARG 18 9.897 0.490 -1.461 163 HD2 ARG 18 2HD ARG 18 12.126 2.263 -0.617 164 HD3 ARG 18 1HD ARG 18 12.213 0.590 -0.073 165 HE ARG 18 HE ARG 18 11.730 0.184 -2.642 166 HH11 ARG 18 1HH2 ARG 18 13.740 2.550 -1.114 167 HH12 ARG 18 2HH2 ARG 18 14.860 2.651 -2.432 168 HH21 ARG 18 1HH1 ARG 18 13.193 0.311 -4.374 169 HH22 ARG 18 2HH1 ARG 18 14.549 1.383 -4.278 170 H LEU 19 H LEU 19 7.059 4.149 0.042 171 HA LEU 19 HA LEU 19 7.312 6.509 -1.350 172 HB2 LEU 19 2HB LEU 19 5.226 5.176 -0.179 173 HB3 LEU 19 1HB LEU 19 5.321 6.639 0.802 174 HG LEU 19 HG LEU 19 5.234 6.617 -2.227 175 HD11 LEU 19 1HD1 LEU 19 3.026 6.214 -1.965 176 HD12 LEU 19 2HD1 LEU 19 2.920 7.820 -1.242 177 HD13 LEU 19 3HD1 LEU 19 3.130 6.402 -0.214 178 HD21 LEU 19 3HD2 LEU 19 6.340 8.587 -1.318 179 HD22 LEU 19 1HD2 LEU 19 5.043 8.817 -0.145 180 HD23 LEU 19 2HD2 LEU 19 4.728 9.051 -1.864 181 H VAL 20 H VAL 20 7.584 5.917 2.073 182 HA VAL 20 HA VAL 20 8.026 8.627 2.787 183 HB VAL 20 HB VAL 20 7.954 7.869 4.931 184 HG11 VAL 20 1HG1 VAL 20 7.032 5.229 3.907 185 HG12 VAL 20 2HG1 VAL 20 6.181 6.667 3.345 186 HG13 VAL 20 3HG1 VAL 20 6.265 6.310 5.069 187 HG21 VAL 20 3HG2 VAL 20 8.831 5.452 5.448 188 HG22 VAL 20 1HG2 VAL 20 9.998 6.748 5.179 189 HG23 VAL 20 2HG2 VAL 20 9.631 5.607 3.885 190 H THR 21 H THR 21 9.935 6.162 1.473 191 HA THR 21 HA THR 21 12.431 6.389 2.540 192 HB THR 21 HB THR 21 11.738 4.994 0.528 193 HG1 THR 21 1HG THR 21 13.829 4.853 0.960 194 HG21 THR 21 3HG2 THR 21 11.159 7.409 -0.603 195 HG22 THR 21 1HG2 THR 21 11.479 5.942 -1.528 196 HG23 THR 21 2HG2 THR 21 12.769 7.112 -1.256 197 H GLY 22 H GLY 22 10.609 8.914 1.313 198 HA2 GLY 22 2HA GLY 22 12.152 10.680 -0.011 199 HA3 GLY 22 1HA GLY 22 11.114 11.187 1.319 Start of MODEL 10 1 H1 PHE 1 1HT PHE 1 -2.789 2.619 15.279 2 H2 PHE 1 2HT PHE 1 -2.618 4.084 16.122 3 H3 PHE 1 3HT PHE 1 -2.406 2.605 16.931 4 HA PHE 1 HA PHE 1 -0.657 3.764 14.835 5 HB2 PHE 1 2HB PHE 1 -0.711 4.151 17.584 6 HB3 PHE 1 1HB PHE 1 0.498 2.883 17.378 7 HD1 PHE 1 1HD PHE 1 -0.450 6.335 16.425 8 HD2 PHE 1 2HD PHE 1 2.594 3.308 16.268 9 HE1 PHE 1 1HE PHE 1 1.183 8.019 15.622 10 HE2 PHE 1 2HE PHE 1 4.227 4.992 15.466 11 HZ PHE 1 HZ PHE 1 3.522 7.349 15.142 12 H PHE 2 H PHE 2 -2.235 1.124 15.081 13 HA PHE 2 HA PHE 2 -0.028 -0.801 15.221 14 HB2 PHE 2 2HB PHE 2 -2.981 -1.305 14.792 15 HB3 PHE 2 1HB PHE 2 -1.747 -2.505 15.181 16 HD1 PHE 2 1HD PHE 2 -0.419 -2.175 17.377 17 HD2 PHE 2 2HD PHE 2 -4.117 -0.170 16.511 18 HE1 PHE 2 1HE PHE 2 -0.739 -1.720 19.795 19 HE2 PHE 2 2HE PHE 2 -4.438 0.286 18.928 20 HZ PHE 2 HZ PHE 2 -2.748 -0.489 20.570 21 H HIS 3 H HIS 3 -2.040 -2.351 13.333 22 HA HIS 3 HA HIS 3 -1.102 -1.186 10.792 23 HB2 HIS 3 2HB HIS 3 -0.685 -3.981 11.811 24 HB3 HIS 3 1HB HIS 3 -0.804 -3.673 10.078 25 HD2 HIS 3 2HD HIS 3 0.979 -0.971 9.791 26 HE1 HIS 3 1HE HIS 3 3.980 -3.063 11.899 27 HE2 HIS 3 2HE HIS 3 3.516 -1.063 10.406 28 H HIS 4 H HIS 4 -2.572 -1.229 9.173 29 HA HIS 4 HA HIS 4 -5.267 -1.498 9.601 30 HB2 HIS 4 2HB HIS 4 -3.708 -1.942 7.049 31 HB3 HIS 4 1HB HIS 4 -5.463 -1.789 7.116 32 HD2 HIS 4 2HD HIS 4 -4.676 0.681 9.646 33 HE1 HIS 4 1HE HIS 4 -3.908 2.812 6.084 34 HE2 HIS 4 2HE HIS 4 -4.297 3.036 8.583 35 H ILE 5 H ILE 5 -6.466 -3.192 7.881 36 HA ILE 5 HA ILE 5 -6.121 -5.751 9.203 37 HB ILE 5 HB ILE 5 -8.298 -4.332 8.338 38 HG12 ILE 5 2HG1 ILE 5 -8.266 -6.113 10.032 39 HG13 ILE 5 1HG1 ILE 5 -9.587 -6.349 8.890 40 HG21 ILE 5 1HG2 ILE 5 -9.230 -5.161 6.405 41 HG22 ILE 5 2HG2 ILE 5 -8.330 -6.670 6.474 42 HG23 ILE 5 3HG2 ILE 5 -7.529 -5.184 5.962 43 HD11 ILE 5 3HD1 ILE 5 -8.311 -8.449 9.416 44 HD12 ILE 5 1HD1 ILE 5 -6.895 -7.719 8.662 45 HD13 ILE 5 2HD1 ILE 5 -8.340 -8.046 7.702 46 H PHE 6 H PHE 6 -6.981 -7.412 7.020 47 HA PHE 6 HA PHE 6 -4.756 -8.467 5.985 48 HB2 PHE 6 2HB PHE 6 -6.735 -9.548 5.361 49 HB3 PHE 6 1HB PHE 6 -7.443 -8.076 4.695 50 HD1 PHE 6 1HD PHE 6 -4.550 -10.410 4.205 51 HD2 PHE 6 2HD PHE 6 -7.311 -7.661 2.393 52 HE1 PHE 6 1HE PHE 6 -3.660 -10.993 1.965 53 HE2 PHE 6 2HE PHE 6 -6.421 -8.245 0.154 54 HZ PHE 6 HZ PHE 6 -4.595 -9.910 -0.060 55 H ARG 7 H ARG 7 -6.283 -5.502 4.816 56 HA ARG 7 HA ARG 7 -4.310 -5.207 2.688 57 HB2 ARG 7 2HB ARG 7 -5.608 -2.885 2.585 58 HB3 ARG 7 1HB ARG 7 -6.301 -4.359 1.905 59 HG2 ARG 7 2HG ARG 7 -7.673 -4.717 3.824 60 HG3 ARG 7 1HG ARG 7 -6.794 -3.510 4.763 61 HD2 ARG 7 2HD ARG 7 -7.669 -2.128 2.494 62 HD3 ARG 7 1HD ARG 7 -9.032 -3.151 2.940 63 HE ARG 7 HE ARG 7 -7.911 -1.803 5.213 64 HH11 ARG 7 1HH2 ARG 7 -9.965 -1.475 2.446 65 HH12 ARG 7 2HH2 ARG 7 -10.930 -0.215 3.141 66 HH21 ARG 7 1HH1 ARG 7 -9.171 -0.153 6.129 67 HH22 ARG 7 2HH1 ARG 7 -10.480 0.533 5.226 68 2HA UVR 8 2HA UVR 8 -2.551 -2.061 1.530 69 1HA UVR 8 1HA UVR 8 -4.065 -2.974 1.545 70 1HB UVR 8 1HB UVR 8 -1.973 -3.052 5.219 71 2HB UVR 8 2HB UVR 8 -1.051 -3.674 3.847 72 1HG UVR 8 1HG UVR 8 -0.157 -1.528 4.774 73 2HG UVR 8 2HG UVR 8 -0.593 -1.336 3.059 74 1HD UVR 8 1HD UVR 8 -2.552 -0.635 5.319 75 2HD UVR 8 2HD UVR 8 -1.319 0.550 4.829 76 1HE UVR 8 1HE UVR 8 -2.247 0.707 2.573 77 2HE UVR 8 2HE UVR 8 -3.311 -0.713 2.808 78 2HZ UVR 8 2HZ UVR 8 -4.620 0.523 4.327 79 1HZ UVR 8 1HZ UVR 8 -3.490 1.683 4.560 80 H ILE 9 H ILE 9 -3.287 -3.860 -0.380 81 HA ILE 9 HA ILE 9 -2.358 -6.460 -0.322 82 HB ILE 9 HB ILE 9 -2.641 -4.424 -2.426 83 HG12 ILE 9 2HG1 ILE 9 -3.908 -6.388 -3.448 84 HG13 ILE 9 1HG1 ILE 9 -3.602 -7.243 -1.937 85 HG21 ILE 9 1HG2 ILE 9 -0.493 -5.324 -3.072 86 HG22 ILE 9 2HG2 ILE 9 -1.713 -6.060 -4.111 87 HG23 ILE 9 3HG2 ILE 9 -1.041 -6.970 -2.757 88 HD11 ILE 9 3HD1 ILE 9 -4.750 -4.483 -1.796 89 HD12 ILE 9 1HD1 ILE 9 -4.984 -5.849 -0.705 90 HD13 ILE 9 2HD1 ILE 9 -5.814 -5.810 -2.260 91 H VAL 10 H VAL 10 -0.410 -7.475 -0.424 92 HA VAL 10 HA VAL 10 1.870 -6.546 0.648 93 HB VAL 10 HB VAL 10 1.602 -8.420 -1.700 94 HG11 VAL 10 1HG1 VAL 10 3.944 -9.112 -0.523 95 HG12 VAL 10 2HG1 VAL 10 3.985 -7.366 -0.276 96 HG13 VAL 10 3HG1 VAL 10 3.847 -8.023 -1.907 97 HG21 VAL 10 3HG2 VAL 10 2.409 -9.836 0.520 98 HG22 VAL 10 1HG2 VAL 10 0.736 -9.683 -0.018 99 HG23 VAL 10 2HG2 VAL 10 1.362 -8.608 1.231 100 H HIS 11 H HIS 11 2.165 -7.014 -2.773 101 HA HIS 11 HA HIS 11 4.120 -5.476 -3.562 102 HB2 HIS 11 2HB HIS 11 1.516 -6.029 -4.763 103 HB3 HIS 11 1HB HIS 11 2.249 -4.543 -5.366 104 HD2 HIS 11 2HD HIS 11 5.412 -5.577 -5.375 105 HE1 HIS 11 1HE HIS 11 3.976 -8.639 -7.901 106 HE2 HIS 11 2HE HIS 11 6.058 -7.421 -7.106 107 H VAL 12 H VAL 12 1.263 -3.683 -4.233 108 HA VAL 12 HA VAL 12 2.224 -1.166 -4.023 109 HB VAL 12 HB VAL 12 -0.052 -0.398 -3.629 110 HG11 VAL 12 1HG1 VAL 12 -0.882 -1.197 -5.627 111 HG12 VAL 12 2HG1 VAL 12 -0.477 -2.871 -5.245 112 HG13 VAL 12 3HG1 VAL 12 0.786 -1.756 -5.770 113 HG21 VAL 12 3HG2 VAL 12 -0.983 -1.683 -1.930 114 HG22 VAL 12 1HG2 VAL 12 -0.338 -3.190 -2.579 115 HG23 VAL 12 2HG2 VAL 12 -1.738 -2.431 -3.337 116 H GLY 13 H GLY 13 1.999 -3.346 -1.479 117 HA2 GLY 13 2HA GLY 13 1.575 -1.547 0.703 118 HA3 GLY 13 1HA GLY 13 2.239 -3.176 0.809 119 H LYS 14 H LYS 14 4.505 -3.235 -0.433 120 HA LYS 14 HA LYS 14 6.351 -1.925 1.176 121 HB2 LYS 14 2HB LYS 14 6.954 -3.901 -0.093 122 HB3 LYS 14 1HB LYS 14 6.666 -3.050 -1.611 123 HG2 LYS 14 2HG LYS 14 8.782 -2.282 -1.588 124 HG3 LYS 14 1HG LYS 14 8.475 -1.476 -0.049 125 HD2 LYS 14 2HD LYS 14 9.064 -3.481 1.185 126 HD3 LYS 14 1HD LYS 14 9.220 -4.402 -0.312 127 HE2 LYS 14 2HE LYS 14 10.962 -2.543 -0.951 128 HE3 LYS 14 1HE LYS 14 11.022 -2.265 0.790 129 HZ1 LYS 14 3HZ LYS 14 11.972 -4.523 -0.759 130 HZ2 LYS 14 1HZ LYS 14 11.182 -4.924 0.687 131 HZ3 LYS 14 2HZ LYS 14 12.537 -3.899 0.716 132 H THR 15 H THR 15 4.964 -1.012 -1.932 133 HA THR 15 HA THR 15 6.608 1.091 -2.637 134 HB THR 15 HB THR 15 3.641 0.715 -2.989 135 HG1 THR 15 1HG THR 15 5.110 -0.685 -4.085 136 HG21 THR 15 3HG2 THR 15 3.674 2.982 -3.330 137 HG22 THR 15 1HG2 THR 15 4.274 2.488 -4.912 138 HG23 THR 15 2HG2 THR 15 5.405 3.011 -3.665 139 H ILE 16 H ILE 16 4.078 0.937 -0.267 140 HA ILE 16 HA ILE 16 3.835 3.682 0.267 141 HB ILE 16 HB ILE 16 2.702 1.285 1.242 142 HG12 ILE 16 2HG1 ILE 16 1.067 2.864 2.256 143 HG13 ILE 16 1HG1 ILE 16 2.180 4.194 1.929 144 HG21 ILE 16 1HG2 ILE 16 2.723 1.600 3.658 145 HG22 ILE 16 2HG2 ILE 16 3.737 3.034 3.495 146 HG23 ILE 16 3HG2 ILE 16 4.387 1.446 3.088 147 HD11 ILE 16 3HD1 ILE 16 1.932 2.755 -0.497 148 HD12 ILE 16 1HD1 ILE 16 1.302 4.363 -0.136 149 HD13 ILE 16 2HD1 ILE 16 0.297 2.940 0.140 150 H HIS 17 H HIS 17 5.938 1.196 1.470 151 HA HIS 17 HA HIS 17 7.115 2.562 3.595 152 HB2 HIS 17 2HB HIS 17 7.578 0.128 2.150 153 HB3 HIS 17 1HB HIS 17 9.112 0.952 2.407 154 HD2 HIS 17 2HD HIS 17 9.137 1.934 5.363 155 HE1 HIS 17 1HE HIS 17 7.312 -1.690 6.529 156 HE2 HIS 17 2HE HIS 17 8.586 0.343 7.360 157 H ARG 18 H ARG 18 8.039 2.321 0.231 158 HA ARG 18 HA ARG 18 10.343 3.884 0.326 159 HB2 ARG 18 2HB ARG 18 8.403 3.241 -1.868 160 HB3 ARG 18 1HB ARG 18 9.792 4.293 -2.148 161 HG2 ARG 18 2HG ARG 18 10.486 1.841 -0.697 162 HG3 ARG 18 1HG ARG 18 9.823 1.528 -2.302 163 HD2 ARG 18 2HD ARG 18 11.460 3.031 -3.312 164 HD3 ARG 18 1HD ARG 18 12.081 3.465 -1.722 165 HE ARG 18 HE ARG 18 12.500 0.854 -1.651 166 HH11 ARG 18 1HH2 ARG 18 12.881 3.087 -4.267 167 HH12 ARG 18 2HH2 ARG 18 14.161 2.196 -5.023 168 HH21 ARG 18 1HH1 ARG 18 14.177 -0.319 -2.636 169 HH22 ARG 18 2HH1 ARG 18 14.894 0.268 -4.099 170 H LEU 19 H LEU 19 6.988 4.735 -0.168 171 HA LEU 19 HA LEU 19 7.093 7.350 -0.913 172 HB2 LEU 19 2HB LEU 19 5.117 5.729 0.058 173 HB3 LEU 19 1HB LEU 19 5.263 6.929 1.343 174 HG LEU 19 HG LEU 19 5.021 7.665 -1.584 175 HD11 LEU 19 1HD1 LEU 19 2.906 6.817 -1.313 176 HD12 LEU 19 2HD1 LEU 19 2.639 8.376 -0.534 177 HD13 LEU 19 3HD1 LEU 19 2.967 6.946 0.445 178 HD21 LEU 19 3HD2 LEU 19 4.433 9.297 0.898 179 HD22 LEU 19 1HD2 LEU 19 4.612 9.877 -0.759 180 HD23 LEU 19 2HD2 LEU 19 6.018 9.283 0.125 181 H VAL 20 H VAL 20 7.387 6.123 2.358 182 HA VAL 20 HA VAL 20 7.878 8.606 3.587 183 HB VAL 20 HB VAL 20 7.912 7.407 5.495 184 HG11 VAL 20 1HG1 VAL 20 7.247 4.977 3.876 185 HG12 VAL 20 2HG1 VAL 20 6.178 6.379 3.826 186 HG13 VAL 20 3HG1 VAL 20 6.491 5.564 5.358 187 HG21 VAL 20 3HG2 VAL 20 9.087 5.089 5.567 188 HG22 VAL 20 1HG2 VAL 20 10.100 6.528 5.447 189 HG23 VAL 20 2HG2 VAL 20 9.768 5.561 4.010 190 H THR 21 H THR 21 9.743 6.759 1.534 191 HA THR 21 HA THR 21 12.305 6.675 2.354 192 HB THR 21 HB THR 21 11.284 7.682 -0.303 193 HG1 THR 21 1HG THR 21 10.824 5.561 -0.003 194 HG21 THR 21 3HG2 THR 21 13.585 7.209 -1.130 195 HG22 THR 21 1HG2 THR 21 14.103 6.955 0.536 196 HG23 THR 21 2HG2 THR 21 13.542 8.545 0.020 197 H GLY 22 H GLY 22 10.402 9.478 2.180 198 HA2 GLY 22 2HA GLY 22 12.090 11.573 1.691 199 HA3 GLY 22 1HA GLY 22 10.823 11.629 2.911 Start of MODEL 11 1 H1 PHE 1 1HT PHE 1 -2.489 9.395 -1.060 2 H2 PHE 1 2HT PHE 1 -1.038 8.543 -1.296 3 H3 PHE 1 3HT PHE 1 -1.368 9.262 0.207 4 HA PHE 1 HA PHE 1 -1.836 6.672 -0.428 5 HB2 PHE 1 2HB PHE 1 -2.637 6.552 1.752 6 HB3 PHE 1 1HB PHE 1 -1.789 8.096 1.805 7 HD1 PHE 1 1HD PHE 1 -3.576 9.899 0.362 8 HD2 PHE 1 2HD PHE 1 -4.516 6.764 3.143 9 HE1 PHE 1 1HE PHE 1 -5.700 11.044 0.933 10 HE2 PHE 1 2HE PHE 1 -6.641 7.908 3.714 11 HZ PHE 1 HZ PHE 1 -7.233 10.048 2.609 12 H PHE 2 H PHE 2 -3.957 5.480 -0.270 13 HA PHE 2 HA PHE 2 -6.197 6.924 -1.511 14 HB2 PHE 2 2HB PHE 2 -4.736 4.561 -2.651 15 HB3 PHE 2 1HB PHE 2 -6.454 4.786 -2.984 16 HD1 PHE 2 1HD PHE 2 -7.020 7.433 -3.481 17 HD2 PHE 2 2HD PHE 2 -3.308 5.423 -4.269 18 HE1 PHE 2 1HE PHE 2 -6.467 9.131 -5.201 19 HE2 PHE 2 2HE PHE 2 -2.754 7.120 -5.991 20 HZ PHE 2 HZ PHE 2 -4.334 8.974 -6.457 21 H HIS 3 H HIS 3 -7.158 6.725 0.575 22 HA HIS 3 HA HIS 3 -8.212 5.617 2.332 23 HB2 HIS 3 2HB HIS 3 -9.846 5.787 0.408 24 HB3 HIS 3 1HB HIS 3 -9.445 4.115 0.019 25 HD2 HIS 3 2HD HIS 3 -9.309 3.334 3.408 26 HE1 HIS 3 1HE HIS 3 -13.452 4.076 3.082 27 HE2 HIS 3 2HE HIS 3 -11.650 3.011 4.519 28 H HIS 4 H HIS 4 -5.842 4.531 2.455 29 HA HIS 4 HA HIS 4 -5.228 1.970 1.808 30 HB2 HIS 4 2HB HIS 4 -4.904 3.323 4.489 31 HB3 HIS 4 1HB HIS 4 -4.148 1.785 4.079 32 HD2 HIS 4 2HD HIS 4 -3.752 3.329 0.842 33 HE1 HIS 4 1HE HIS 4 -0.650 5.163 3.043 34 HE2 HIS 4 2HE HIS 4 -1.540 4.711 0.707 35 H ILE 5 H ILE 5 -7.245 0.823 1.544 36 HA ILE 5 HA ILE 5 -8.930 0.313 3.793 37 HB ILE 5 HB ILE 5 -9.714 0.265 1.434 38 HG12 ILE 5 2HG1 ILE 5 -10.105 -2.496 2.550 39 HG13 ILE 5 1HG1 ILE 5 -10.690 -1.104 3.464 40 HG21 ILE 5 1HG2 ILE 5 -8.896 -2.441 0.848 41 HG22 ILE 5 2HG2 ILE 5 -7.475 -1.433 1.121 42 HG23 ILE 5 3HG2 ILE 5 -8.653 -0.981 -0.109 43 HD11 ILE 5 3HD1 ILE 5 -12.056 -2.358 1.407 44 HD12 ILE 5 1HD1 ILE 5 -11.349 -0.948 0.617 45 HD13 ILE 5 2HD1 ILE 5 -12.392 -0.741 2.023 46 H PHE 6 H PHE 6 -9.466 -2.137 4.192 47 HA PHE 6 HA PHE 6 -7.701 -3.285 5.842 48 HB2 PHE 6 2HB PHE 6 -9.986 -4.160 5.289 49 HB3 PHE 6 1HB PHE 6 -9.289 -4.925 3.860 50 HD1 PHE 6 1HD PHE 6 -8.677 -4.633 7.553 51 HD2 PHE 6 2HD PHE 6 -8.478 -7.105 4.045 52 HE1 PHE 6 1HE PHE 6 -7.919 -6.541 8.941 53 HE2 PHE 6 2HE PHE 6 -7.721 -9.014 5.435 54 HZ PHE 6 HZ PHE 6 -7.441 -8.732 7.883 55 H ARG 7 H ARG 7 -7.268 -3.052 2.422 56 HA ARG 7 HA ARG 7 -5.733 -5.100 1.611 57 HB2 ARG 7 2HB ARG 7 -5.412 -2.152 1.211 58 HB3 ARG 7 1HB ARG 7 -4.156 -3.231 0.607 59 HG2 ARG 7 2HG ARG 7 -6.039 -4.571 -0.495 60 HG3 ARG 7 1HG ARG 7 -7.086 -3.201 -0.132 61 HD2 ARG 7 2HD ARG 7 -5.700 -1.712 -1.438 62 HD3 ARG 7 1HD ARG 7 -4.487 -2.969 -1.665 63 HE ARG 7 HE ARG 7 -5.897 -3.999 -3.250 64 HH11 ARG 7 1HH2 ARG 7 -7.357 -1.271 -1.699 65 HH12 ARG 7 2HH2 ARG 7 -8.655 -1.144 -2.839 66 HH21 ARG 7 1HH1 ARG 7 -7.597 -3.838 -4.748 67 HH22 ARG 7 2HH1 ARG 7 -8.791 -2.596 -4.565 68 2HA UVR 8 2HA UVR 8 -3.558 -4.995 0.278 69 1HA UVR 8 1HA UVR 8 -4.020 -6.520 1.043 70 1HB UVR 8 1HB UVR 8 -1.490 -6.027 3.239 71 2HB UVR 8 2HB UVR 8 -2.464 -5.118 4.400 72 1HG UVR 8 1HG UVR 8 -4.279 -6.877 4.190 73 2HG UVR 8 2HG UVR 8 -3.275 -7.802 3.048 74 1HD UVR 8 1HD UVR 8 -1.788 -8.514 4.710 75 2HD UVR 8 2HD UVR 8 -2.025 -7.097 5.760 76 1HE UVR 8 1HE UVR 8 -3.576 -8.227 6.989 77 2HE UVR 8 2HE UVR 8 -4.578 -8.589 5.550 78 2HZ UVR 8 2HZ UVR 8 -2.853 -10.400 5.109 79 1HZ UVR 8 1HZ UVR 8 -2.244 -10.115 6.600 80 H ILE 9 H ILE 9 -2.690 -6.360 -1.309 81 HA ILE 9 HA ILE 9 -0.675 -8.235 -1.173 82 HB ILE 9 HB ILE 9 -1.598 -6.336 -3.200 83 HG12 ILE 9 2HG1 ILE 9 -1.600 -8.430 -4.544 84 HG13 ILE 9 1HG1 ILE 9 -0.861 -9.271 -3.181 85 HG21 ILE 9 1HG2 ILE 9 0.768 -5.893 -3.428 86 HG22 ILE 9 2HG2 ILE 9 0.298 -6.984 -4.732 87 HG23 ILE 9 3HG2 ILE 9 1.143 -7.613 -3.316 88 HD11 ILE 9 3HD1 ILE 9 -2.808 -8.647 -1.767 89 HD12 ILE 9 1HD1 ILE 9 -3.286 -9.623 -3.156 90 HD13 ILE 9 2HD1 ILE 9 -3.556 -7.880 -3.169 91 H VAL 10 H VAL 10 1.345 -8.226 -0.432 92 HA VAL 10 HA VAL 10 2.589 -6.081 0.792 93 HB VAL 10 HB VAL 10 4.749 -7.475 0.227 94 HG11 VAL 10 1HG1 VAL 10 2.562 -8.818 1.821 95 HG12 VAL 10 2HG1 VAL 10 3.344 -7.338 2.377 96 HG13 VAL 10 3HG1 VAL 10 4.295 -8.805 2.144 97 HG21 VAL 10 3HG2 VAL 10 2.556 -9.482 -0.367 98 HG22 VAL 10 1HG2 VAL 10 4.297 -9.748 -0.436 99 HG23 VAL 10 2HG2 VAL 10 3.518 -8.703 -1.623 100 H HIS 11 H HIS 11 2.051 -6.462 -2.488 101 HA HIS 11 HA HIS 11 4.430 -5.128 -3.435 102 HB2 HIS 11 2HB HIS 11 2.689 -6.777 -4.659 103 HB3 HIS 11 1HB HIS 11 2.025 -5.220 -5.155 104 HD2 HIS 11 2HD HIS 11 5.355 -4.006 -5.131 105 HE1 HIS 11 1HE HIS 11 5.470 -6.423 -8.590 106 HE2 HIS 11 2HE HIS 11 6.649 -4.561 -7.329 107 H VAL 12 H VAL 12 1.136 -4.203 -4.151 108 HA VAL 12 HA VAL 12 1.630 -1.477 -4.449 109 HB VAL 12 HB VAL 12 -0.800 -1.180 -4.241 110 HG11 VAL 12 1HG1 VAL 12 -0.552 -3.814 -5.624 111 HG12 VAL 12 2HG1 VAL 12 0.479 -2.500 -6.188 112 HG13 VAL 12 3HG1 VAL 12 -1.274 -2.310 -6.195 113 HG21 VAL 12 3HG2 VAL 12 -0.563 -3.907 -2.993 114 HG22 VAL 12 1HG2 VAL 12 -2.050 -3.456 -3.827 115 HG23 VAL 12 2HG2 VAL 12 -1.494 -2.512 -2.445 116 H GLY 13 H GLY 13 1.882 -3.258 -1.670 117 HA2 GLY 13 2HA GLY 13 0.997 -1.128 0.146 118 HA3 GLY 13 1HA GLY 13 1.505 -2.750 0.609 119 H LYS 14 H LYS 14 3.905 -3.111 -0.400 120 HA LYS 14 HA LYS 14 5.696 -1.858 1.259 121 HB2 LYS 14 2HB LYS 14 6.344 -3.824 0.042 122 HB3 LYS 14 1HB LYS 14 6.088 -3.008 -1.502 123 HG2 LYS 14 2HG LYS 14 7.935 -1.561 0.252 124 HG3 LYS 14 1HG LYS 14 8.509 -3.178 -0.159 125 HD2 LYS 14 2HD LYS 14 7.438 -1.295 -2.264 126 HD3 LYS 14 1HD LYS 14 9.134 -1.274 -1.777 127 HE2 LYS 14 2HE LYS 14 7.957 -3.935 -2.406 128 HE3 LYS 14 1HE LYS 14 8.229 -2.846 -3.767 129 HZ1 LYS 14 3HZ LYS 14 10.469 -2.721 -2.113 130 HZ2 LYS 14 1HZ LYS 14 10.366 -3.353 -3.683 131 HZ3 LYS 14 2HZ LYS 14 10.110 -4.366 -2.343 132 H THR 15 H THR 15 4.462 -0.826 -1.838 133 HA THR 15 HA THR 15 6.209 1.151 -2.587 134 HB THR 15 HB THR 15 3.228 0.923 -2.790 135 HG1 THR 15 1HG THR 15 5.136 -0.122 -4.088 136 HG21 THR 15 3HG2 THR 15 4.992 3.223 -3.631 137 HG22 THR 15 1HG2 THR 15 3.479 3.279 -2.727 138 HG23 THR 15 2HG2 THR 15 3.465 2.880 -4.445 139 H ILE 16 H ILE 16 3.825 1.188 -0.073 140 HA ILE 16 HA ILE 16 3.878 3.942 0.500 141 HB ILE 16 HB ILE 16 2.532 1.659 1.476 142 HG12 ILE 16 2HG1 ILE 16 1.094 3.372 2.549 143 HG13 ILE 16 1HG1 ILE 16 2.336 4.587 2.244 144 HG21 ILE 16 1HG2 ILE 16 2.665 1.908 3.888 145 HG22 ILE 16 2HG2 ILE 16 3.800 3.249 3.727 146 HG23 ILE 16 3HG2 ILE 16 4.291 1.618 3.267 147 HD11 ILE 16 3HD1 ILE 16 1.521 4.898 0.172 148 HD12 ILE 16 1HD1 ILE 16 0.291 3.670 0.466 149 HD13 ILE 16 2HD1 ILE 16 1.853 3.208 -0.208 150 H HIS 17 H HIS 17 5.772 1.239 1.575 151 HA HIS 17 HA HIS 17 7.133 2.476 3.682 152 HB2 HIS 17 2HB HIS 17 7.336 0.011 2.176 153 HB3 HIS 17 1HB HIS 17 8.925 0.657 2.563 154 HD2 HIS 17 2HD HIS 17 8.961 1.461 5.532 155 HE1 HIS 17 1HE HIS 17 6.473 -1.817 6.471 156 HE2 HIS 17 2HE HIS 17 8.036 -0.065 7.439 157 H ARG 18 H ARG 18 7.715 2.331 0.263 158 HA ARG 18 HA ARG 18 10.255 3.561 0.283 159 HB2 ARG 18 2HB ARG 18 8.188 3.139 -1.850 160 HB3 ARG 18 1HB ARG 18 9.703 3.986 -2.170 161 HG2 ARG 18 2HG ARG 18 10.733 1.838 -0.969 162 HG3 ARG 18 1HG ARG 18 9.235 1.102 -1.539 163 HD2 ARG 18 2HD ARG 18 10.019 2.490 -3.758 164 HD3 ARG 18 1HD ARG 18 11.577 2.038 -3.072 165 HE ARG 18 HE ARG 18 9.555 0.222 -4.142 166 HH11 ARG 18 1HH2 ARG 18 12.462 0.703 -2.328 167 HH12 ARG 18 2HH2 ARG 18 13.012 -0.929 -2.515 168 HH21 ARG 18 1HH1 ARG 18 10.271 -1.919 -4.393 169 HH22 ARG 18 2HH1 ARG 18 11.773 -2.412 -3.686 170 H LEU 19 H LEU 19 6.987 4.743 -0.147 171 HA LEU 19 HA LEU 19 7.340 7.329 -0.911 172 HB2 LEU 19 2HB LEU 19 5.394 5.949 0.816 173 HB3 LEU 19 1HB LEU 19 5.496 7.692 1.061 174 HG LEU 19 HG LEU 19 3.847 6.846 -0.728 175 HD11 LEU 19 1HD1 LEU 19 5.874 9.013 -0.922 176 HD12 LEU 19 2HD1 LEU 19 4.114 9.120 -0.892 177 HD13 LEU 19 3HD1 LEU 19 4.945 8.672 -2.382 178 HD21 LEU 19 3HD2 LEU 19 6.008 5.432 -1.608 179 HD22 LEU 19 1HD2 LEU 19 6.092 6.848 -2.656 180 HD23 LEU 19 2HD2 LEU 19 4.634 5.856 -2.628 181 H VAL 20 H VAL 20 7.771 5.987 2.272 182 HA VAL 20 HA VAL 20 8.536 8.417 3.518 183 HB VAL 20 HB VAL 20 8.383 7.223 5.411 184 HG11 VAL 20 1HG1 VAL 20 6.528 6.362 3.924 185 HG12 VAL 20 2HG1 VAL 20 6.975 5.287 5.251 186 HG13 VAL 20 3HG1 VAL 20 7.539 4.950 3.613 187 HG21 VAL 20 3HG2 VAL 20 9.413 4.876 5.595 188 HG22 VAL 20 1HG2 VAL 20 10.539 6.209 5.341 189 HG23 VAL 20 2HG2 VAL 20 10.082 5.172 3.990 190 H THR 21 H THR 21 10.112 6.254 1.488 191 HA THR 21 HA THR 21 12.669 5.931 2.292 192 HB THR 21 HB THR 21 11.838 5.271 0.052 193 HG1 THR 21 1HG THR 21 13.861 5.160 -0.411 194 HG21 THR 21 3HG2 THR 21 11.022 7.861 -0.176 195 HG22 THR 21 1HG2 THR 21 11.239 6.778 -1.550 196 HG23 THR 21 2HG2 THR 21 12.519 7.906 -1.105 197 H GLY 22 H GLY 22 11.091 8.903 1.988 198 HA2 GLY 22 2HA GLY 22 12.666 10.882 1.237 199 HA3 GLY 22 1HA GLY 22 11.905 10.951 2.824 Start of MODEL 12 1 H1 PHE 1 1HT PHE 1 -7.088 -20.798 -5.220 2 H2 PHE 1 2HT PHE 1 -8.786 -20.793 -5.282 3 H3 PHE 1 3HT PHE 1 -7.944 -19.373 -4.881 4 HA PHE 1 HA PHE 1 -6.994 -20.296 -7.356 5 HB2 PHE 1 2HB PHE 1 -9.952 -20.395 -6.922 6 HB3 PHE 1 1HB PHE 1 -9.358 -19.750 -8.451 7 HD1 PHE 1 1HD PHE 1 -7.464 -21.175 -9.621 8 HD2 PHE 1 2HD PHE 1 -10.215 -22.705 -6.699 9 HE1 PHE 1 1HE PHE 1 -7.046 -23.480 -10.435 10 HE2 PHE 1 2HE PHE 1 -9.796 -25.010 -7.513 11 HZ PHE 1 HZ PHE 1 -8.212 -25.397 -9.380 12 H PHE 2 H PHE 2 -9.776 -18.249 -7.376 13 HA PHE 2 HA PHE 2 -8.009 -15.886 -7.505 14 HB2 PHE 2 2HB PHE 2 -10.520 -16.667 -8.907 15 HB3 PHE 2 1HB PHE 2 -10.276 -14.955 -8.561 16 HD1 PHE 2 2HD PHE 2 -7.803 -17.644 -9.381 17 HD2 PHE 2 1HD PHE 2 -9.636 -13.951 -10.586 18 HE1 PHE 2 2HE PHE 2 -6.225 -17.482 -11.287 19 HE2 PHE 2 1HE PHE 2 -8.058 -13.789 -12.492 20 HZ PHE 2 HZ PHE 2 -6.353 -15.555 -12.843 21 H HIS 3 H HIS 3 -8.950 -13.844 -6.697 22 HA HIS 3 HA HIS 3 -10.180 -12.570 -5.189 23 HB2 HIS 3 2HB HIS 3 -11.889 -14.647 -5.557 24 HB3 HIS 3 1HB HIS 3 -11.484 -14.860 -3.853 25 HD2 HIS 3 2HD HIS 3 -11.663 -12.086 -2.491 26 HE1 HIS 3 1HE HIS 3 -15.032 -11.159 -4.859 27 HE2 HIS 3 2HE HIS 3 -13.716 -10.502 -2.789 28 H HIS 4 H HIS 4 -7.606 -13.277 -4.695 29 HA HIS 4 HA HIS 4 -6.842 -14.684 -2.502 30 HB2 HIS 4 2HB HIS 4 -5.879 -11.855 -2.893 31 HB3 HIS 4 1HB HIS 4 -4.975 -13.250 -2.304 32 HD2 HIS 4 2HD HIS 4 -6.644 -14.783 -5.177 33 HE1 HIS 4 1HE HIS 4 -3.368 -12.808 -6.961 34 HE2 HIS 4 2HE HIS 4 -5.171 -14.558 -7.321 35 H ILE 5 H ILE 5 -6.330 -13.947 -0.267 36 HA ILE 5 HA ILE 5 -8.701 -12.755 0.918 37 HB ILE 5 HB ILE 5 -7.598 -14.785 1.879 38 HG12 ILE 5 2HG1 ILE 5 -7.773 -14.057 4.203 39 HG13 ILE 5 1HG1 ILE 5 -7.576 -12.373 3.721 40 HG21 ILE 5 1HG2 ILE 5 -5.269 -13.443 1.447 41 HG22 ILE 5 2HG2 ILE 5 -5.429 -14.793 2.571 42 HG23 ILE 5 3HG2 ILE 5 -5.512 -13.135 3.167 43 HD11 ILE 5 3HD1 ILE 5 -9.771 -13.936 2.433 44 HD12 ILE 5 1HD1 ILE 5 -9.713 -12.225 2.860 45 HD13 ILE 5 2HD1 ILE 5 -9.994 -13.438 4.109 46 H PHE 6 H PHE 6 -8.456 -11.111 2.643 47 HA PHE 6 HA PHE 6 -7.665 -8.682 1.862 48 HB2 PHE 6 2HB PHE 6 -8.529 -9.682 4.226 49 HB3 PHE 6 1HB PHE 6 -6.882 -9.226 4.658 50 HD1 PHE 6 2HD PHE 6 -6.205 -6.857 3.355 51 HD2 PHE 6 1HD PHE 6 -10.102 -8.044 4.716 52 HE1 PHE 6 2HE PHE 6 -6.893 -4.476 3.463 53 HE2 PHE 6 1HE PHE 6 -10.789 -5.665 4.825 54 HZ PHE 6 HZ PHE 6 -9.185 -3.881 4.198 55 H ARG 7 H ARG 7 -5.483 -10.687 3.873 56 HA ARG 7 HA ARG 7 -3.215 -9.146 2.783 57 HB2 ARG 7 2HB ARG 7 -1.974 -10.136 4.748 58 HB3 ARG 7 1HB ARG 7 -3.298 -9.055 5.180 59 HG2 ARG 7 2HG ARG 7 -4.318 -11.731 4.876 60 HG3 ARG 7 1HG ARG 7 -2.943 -11.751 5.981 61 HD2 ARG 7 2HD ARG 7 -5.410 -10.004 6.191 62 HD3 ARG 7 1HD ARG 7 -4.964 -11.329 7.261 63 HE ARG 7 HE ARG 7 -3.051 -9.127 7.051 64 HH11 ARG 7 1HH2 ARG 7 -5.645 -10.679 8.738 65 HH12 ARG 7 2HH2 ARG 7 -5.325 -9.885 10.244 66 HH21 ARG 7 1HH1 ARG 7 -2.624 -8.084 9.023 67 HH22 ARG 7 2HH1 ARG 7 -3.614 -8.416 10.406 68 2HA UVR 8 2HA UVR 8 0.183 -10.301 2.985 69 1HA UVR 8 1HA UVR 8 -1.254 -9.282 3.084 70 1HB UVR 8 1HB UVR 8 -2.181 -12.815 0.972 71 2HB UVR 8 2HB UVR 8 -1.917 -11.343 0.033 72 1HG UVR 8 1HG UVR 8 0.579 -12.241 1.344 73 2HG UVR 8 2HG UVR 8 -0.122 -13.589 0.416 74 1HD UVR 8 1HD UVR 8 -0.345 -11.818 -1.539 75 2HD UVR 8 2HD UVR 8 0.802 -10.817 -0.618 76 1HE UVR 8 1HE UVR 8 1.755 -13.617 -0.791 77 2HE UVR 8 2HE UVR 8 1.412 -12.988 -2.431 78 2HZ UVR 8 2HZ UVR 8 3.042 -11.562 -0.376 79 1HZ UVR 8 1HZ UVR 8 3.685 -12.530 -1.527 80 H ILE 9 H ILE 9 -1.888 -8.162 1.185 81 HA ILE 9 HA ILE 9 -0.550 -8.059 -1.278 82 HB ILE 9 HB ILE 9 -2.361 -6.259 0.192 83 HG12 ILE 9 2HG1 ILE 9 -3.524 -6.397 -2.062 84 HG13 ILE 9 1HG1 ILE 9 -2.261 -7.529 -2.547 85 HG21 ILE 9 1HG2 ILE 9 -2.091 -4.699 -1.907 86 HG22 ILE 9 2HG2 ILE 9 -0.472 -5.394 -1.971 87 HG23 ILE 9 3HG2 ILE 9 -0.996 -4.509 -0.538 88 HD11 ILE 9 3HD1 ILE 9 -4.522 -8.414 -1.485 89 HD12 ILE 9 1HD1 ILE 9 -3.710 -8.017 0.029 90 HD13 ILE 9 2HD1 ILE 9 -2.985 -9.178 -1.084 91 H VAL 10 H VAL 10 1.653 -7.957 -1.231 92 HA VAL 10 HA VAL 10 2.936 -5.874 0.392 93 HB VAL 10 HB VAL 10 3.666 -8.410 0.143 94 HG11 VAL 10 1HG1 VAL 10 5.221 -8.826 -1.600 95 HG12 VAL 10 2HG1 VAL 10 5.330 -7.117 -2.020 96 HG13 VAL 10 3HG1 VAL 10 3.867 -8.026 -2.399 97 HG21 VAL 10 3HG2 VAL 10 5.832 -7.755 0.903 98 HG22 VAL 10 1HG2 VAL 10 4.743 -6.468 1.422 99 HG23 VAL 10 2HG2 VAL 10 5.767 -6.238 0.005 100 H HIS 11 H HIS 11 1.680 -6.184 -2.656 101 HA HIS 11 HA HIS 11 3.663 -4.989 -4.281 102 HB2 HIS 11 2HB HIS 11 1.457 -6.188 -4.951 103 HB3 HIS 11 1HB HIS 11 0.730 -4.594 -4.754 104 HD2 HIS 11 2HD HIS 11 3.644 -6.200 -6.938 105 HE1 HIS 11 1HE HIS 11 2.236 -2.714 -8.859 106 HE2 HIS 11 2HE HIS 11 3.821 -4.689 -9.060 107 H VAL 12 H VAL 12 0.623 -3.426 -3.554 108 HA VAL 12 HA VAL 12 1.760 -0.804 -3.716 109 HB VAL 12 HB VAL 12 -0.539 -0.095 -2.957 110 HG11 VAL 12 1HG1 VAL 12 -1.467 -1.713 -5.054 111 HG12 VAL 12 2HG1 VAL 12 0.256 -1.506 -5.370 112 HG13 VAL 12 3HG1 VAL 12 -0.786 -0.093 -5.199 113 HG21 VAL 12 3HG2 VAL 12 -2.012 -1.605 -2.125 114 HG22 VAL 12 1HG2 VAL 12 -0.628 -2.686 -1.955 115 HG23 VAL 12 2HG2 VAL 12 -1.646 -2.774 -3.393 116 H GLY 13 H GLY 13 1.818 -3.098 -1.323 117 HA2 GLY 13 2HA GLY 13 1.465 -1.382 0.976 118 HA3 GLY 13 1HA GLY 13 2.033 -3.050 0.986 119 H LYS 14 H LYS 14 4.271 -3.288 -0.121 120 HA LYS 14 HA LYS 14 6.177 -2.020 1.446 121 HB2 LYS 14 2HB LYS 14 6.569 -4.137 0.261 122 HB3 LYS 14 1HB LYS 14 6.544 -3.275 -1.278 123 HG2 LYS 14 2HG LYS 14 8.773 -3.003 -1.008 124 HG3 LYS 14 1HG LYS 14 8.368 -1.830 0.246 125 HD2 LYS 14 2HD LYS 14 8.345 -3.657 1.925 126 HD3 LYS 14 1HD LYS 14 8.812 -4.801 0.667 127 HE2 LYS 14 2HE LYS 14 10.569 -2.484 0.680 128 HE3 LYS 14 1HE LYS 14 10.544 -3.275 2.257 129 HZ1 LYS 14 3HZ LYS 14 11.327 -4.382 -0.358 130 HZ2 LYS 14 1HZ LYS 14 10.781 -5.416 0.870 131 HZ3 LYS 14 2HZ LYS 14 12.153 -4.447 1.125 132 H THR 15 H THR 15 4.930 -1.183 -1.743 133 HA THR 15 HA THR 15 6.790 0.765 -2.448 134 HB THR 15 HB THR 15 3.906 0.330 -3.137 135 HG1 THR 15 1HG THR 15 5.101 -0.890 -4.397 136 HG21 THR 15 3HG2 THR 15 4.232 2.210 -4.818 137 HG22 THR 15 1HG2 THR 15 5.648 2.688 -3.882 138 HG23 THR 15 2HG2 THR 15 4.049 2.720 -3.139 139 H ILE 16 H ILE 16 3.903 0.970 -0.495 140 HA ILE 16 HA ILE 16 3.828 3.739 -0.142 141 HB ILE 16 HB ILE 16 2.390 1.508 0.807 142 HG12 ILE 16 2HG1 ILE 16 0.833 3.344 1.624 143 HG13 ILE 16 1HG1 ILE 16 2.076 4.500 1.144 144 HG21 ILE 16 1HG2 ILE 16 2.135 1.947 3.183 145 HG22 ILE 16 2HG2 ILE 16 3.259 3.304 3.092 146 HG23 ILE 16 3HG2 ILE 16 3.843 1.658 2.848 147 HD11 ILE 16 3HD1 ILE 16 0.113 3.253 -0.508 148 HD12 ILE 16 1HD1 ILE 16 1.694 2.653 -1.011 149 HD13 ILE 16 2HD1 ILE 16 1.374 4.388 -0.989 150 H HIS 17 H HIS 17 5.550 1.212 1.503 151 HA HIS 17 HA HIS 17 6.552 2.655 3.664 152 HB2 HIS 17 2HB HIS 17 7.034 0.089 2.399 153 HB3 HIS 17 1HB HIS 17 8.525 0.806 3.002 154 HD2 HIS 17 2HD HIS 17 7.653 2.050 5.826 155 HE1 HIS 17 1HE HIS 17 5.762 -1.636 6.635 156 HE2 HIS 17 2HE HIS 17 6.642 0.507 7.674 157 H ARG 18 H ARG 18 7.955 1.977 0.520 158 HA ARG 18 HA ARG 18 10.306 3.466 0.881 159 HB2 ARG 18 2HB ARG 18 8.872 2.689 -1.653 160 HB3 ARG 18 1HB ARG 18 10.509 3.344 -1.583 161 HG2 ARG 18 2HG ARG 18 10.734 1.337 0.223 162 HG3 ARG 18 1HG ARG 18 9.519 0.644 -0.852 163 HD2 ARG 18 2HD ARG 18 12.299 1.591 -1.559 164 HD3 ARG 18 1HD ARG 18 11.625 -0.026 -1.746 165 HE ARG 18 HE ARG 18 11.095 2.288 -3.471 166 HH11 ARG 18 1HH2 ARG 18 10.493 -0.998 -2.569 167 HH12 ARG 18 2HH2 ARG 18 9.757 -1.423 -4.078 168 HH21 ARG 18 1HH1 ARG 18 10.131 1.738 -5.453 169 HH22 ARG 18 2HH1 ARG 18 9.552 0.127 -5.710 170 H LEU 19 H LEU 19 7.086 4.356 0.148 171 HA LEU 19 HA LEU 19 7.459 6.761 -1.208 172 HB2 LEU 19 2HB LEU 19 5.283 5.385 -0.186 173 HB3 LEU 19 1HB LEU 19 5.302 6.881 0.747 174 HG LEU 19 HG LEU 19 5.470 6.769 -2.278 175 HD11 LEU 19 1HD1 LEU 19 3.055 7.923 -1.116 176 HD12 LEU 19 2HD1 LEU 19 3.240 6.222 -0.690 177 HD13 LEU 19 3HD1 LEU 19 3.214 6.709 -2.385 178 HD21 LEU 19 3HD2 LEU 19 6.075 8.798 -0.422 179 HD22 LEU 19 1HD2 LEU 19 4.487 9.217 -1.065 180 HD23 LEU 19 2HD2 LEU 19 5.851 8.991 -2.161 181 H VAL 20 H VAL 20 7.470 5.996 2.190 182 HA VAL 20 HA VAL 20 7.871 8.666 3.074 183 HB VAL 20 HB VAL 20 7.617 7.800 5.160 184 HG11 VAL 20 1HG1 VAL 20 5.973 6.140 5.115 185 HG12 VAL 20 2HG1 VAL 20 6.762 5.270 3.799 186 HG13 VAL 20 3HG1 VAL 20 5.908 6.778 3.472 187 HG21 VAL 20 3HG2 VAL 20 9.620 6.643 5.522 188 HG22 VAL 20 1HG2 VAL 20 9.358 5.575 4.143 189 HG23 VAL 20 2HG2 VAL 20 8.426 5.350 5.623 190 H THR 21 H THR 21 9.847 6.331 1.700 191 HA THR 21 HA THR 21 12.250 6.303 2.934 192 HB THR 21 HB THR 21 11.767 5.290 0.698 193 HG1 THR 21 1HG THR 21 13.945 5.823 1.669 194 HG21 THR 21 3HG2 THR 21 11.651 6.552 -1.236 195 HG22 THR 21 1HG2 THR 21 12.641 7.851 -0.570 196 HG23 THR 21 2HG2 THR 21 10.950 7.696 -0.092 197 H GLY 22 H GLY 22 10.619 9.081 1.913 198 HA2 GLY 22 2HA GLY 22 12.188 11.030 1.104 199 HA3 GLY 22 1HA GLY 22 11.205 11.281 2.543 Start of MODEL 13 1 H1 PHE 1 1HT PHE 1 -7.308 -19.880 0.115 2 H2 PHE 1 2HT PHE 1 -6.862 -20.494 -1.404 3 H3 PHE 1 3HT PHE 1 -7.614 -18.976 -1.286 4 HA PHE 1 HA PHE 1 -5.667 -18.199 0.040 5 HB2 PHE 1 2HB PHE 1 -5.089 -20.931 0.029 6 HB3 PHE 1 1HB PHE 1 -3.919 -20.240 -1.094 7 HD1 PHE 1 1HD PHE 1 -5.504 -19.134 2.131 8 HD2 PHE 1 2HD PHE 1 -1.882 -19.741 -0.095 9 HE1 PHE 1 1HE PHE 1 -4.184 -18.262 4.041 10 HE2 PHE 1 2HE PHE 1 -0.562 -18.868 1.814 11 HZ PHE 1 HZ PHE 1 -1.712 -18.129 3.883 12 H PHE 2 H PHE 2 -6.125 -16.659 -1.580 13 HA PHE 2 HA PHE 2 -4.323 -16.781 -3.861 14 HB2 PHE 2 2HB PHE 2 -7.129 -16.058 -4.553 15 HB3 PHE 2 1HB PHE 2 -5.874 -16.787 -5.554 16 HD1 PHE 2 1HD PHE 2 -8.097 -17.500 -2.629 17 HD2 PHE 2 2HD PHE 2 -5.835 -19.112 -5.907 18 HE1 PHE 2 1HE PHE 2 -9.030 -19.752 -2.167 19 HE2 PHE 2 2HE PHE 2 -6.769 -21.362 -5.445 20 HZ PHE 2 HZ PHE 2 -8.367 -21.682 -3.575 21 H HIS 3 H HIS 3 -5.137 -14.629 -5.280 22 HA HIS 3 HA HIS 3 -4.846 -12.452 -3.319 23 HB2 HIS 3 2HB HIS 3 -4.484 -12.107 -6.276 24 HB3 HIS 3 1HB HIS 3 -3.723 -11.228 -4.949 25 HD2 HIS 3 2HD HIS 3 -3.155 -14.473 -7.039 26 HE1 HIS 3 1HE HIS 3 -0.078 -14.260 -4.157 27 HE2 HIS 3 2HE HIS 3 -0.892 -15.489 -6.225 28 H HIS 4 H HIS 4 -7.341 -13.932 -4.559 29 HA HIS 4 HA HIS 4 -8.848 -12.170 -6.068 30 HB2 HIS 4 2HB HIS 4 -9.947 -13.934 -3.875 31 HB3 HIS 4 1HB HIS 4 -10.783 -13.382 -5.327 32 HD2 HIS 4 2HD HIS 4 -7.588 -14.230 -6.848 33 HE1 HIS 4 1HE HIS 4 -9.430 -18.011 -6.478 34 HE2 HIS 4 2HE HIS 4 -7.546 -16.731 -7.600 35 H ILE 5 H ILE 5 -11.183 -11.803 -4.431 36 HA ILE 5 HA ILE 5 -11.027 -9.214 -3.636 37 HB ILE 5 HB ILE 5 -13.167 -10.166 -3.644 38 HG12 ILE 5 2HG1 ILE 5 -12.451 -8.709 -1.518 39 HG13 ILE 5 1HG1 ILE 5 -14.063 -9.399 -1.663 40 HG21 ILE 5 1HG2 ILE 5 -12.033 -12.246 -1.757 41 HG22 ILE 5 2HG2 ILE 5 -12.565 -12.493 -3.420 42 HG23 ILE 5 3HG2 ILE 5 -13.745 -12.118 -2.163 43 HD11 ILE 5 3HD1 ILE 5 -12.633 -9.761 0.544 44 HD12 ILE 5 1HD1 ILE 5 -11.924 -11.074 -0.395 45 HD13 ILE 5 2HD1 ILE 5 -13.659 -11.047 -0.087 46 H PHE 6 H PHE 6 -9.495 -11.844 -2.136 47 HA PHE 6 HA PHE 6 -9.339 -11.104 0.536 48 HB2 PHE 6 2HB PHE 6 -8.034 -12.923 0.593 49 HB3 PHE 6 1HB PHE 6 -8.052 -12.964 -1.168 50 HD1 PHE 6 2HD PHE 6 -6.464 -10.999 -2.230 51 HD2 PHE 6 1HD PHE 6 -5.928 -12.916 1.576 52 HE1 PHE 6 2HE PHE 6 -4.059 -10.394 -2.264 53 HE2 PHE 6 1HE PHE 6 -3.524 -12.310 1.544 54 HZ PHE 6 HZ PHE 6 -2.589 -11.048 -0.376 55 H ARG 7 H ARG 7 -8.568 -9.154 -1.975 56 HA ARG 7 HA ARG 7 -6.182 -7.964 -1.718 57 HB2 ARG 7 2HB ARG 7 -7.151 -5.908 -2.402 58 HB3 ARG 7 1HB ARG 7 -8.209 -7.157 -3.052 59 HG2 ARG 7 2HG ARG 7 -9.716 -5.633 -2.072 60 HG3 ARG 7 1HG ARG 7 -9.548 -6.891 -0.849 61 HD2 ARG 7 2HD ARG 7 -7.504 -4.829 -0.560 62 HD3 ARG 7 1HD ARG 7 -9.128 -4.156 -0.472 63 HE ARG 7 HE ARG 7 -9.245 -6.348 1.158 64 HH11 ARG 7 1HH2 ARG 7 -7.194 -3.575 0.878 65 HH12 ARG 7 2HH2 ARG 7 -6.801 -3.523 2.563 66 HH21 ARG 7 1HH1 ARG 7 -8.735 -6.288 3.368 67 HH22 ARG 7 2HH1 ARG 7 -7.673 -5.061 3.974 68 2HA UVR 8 2HA UVR 8 -4.686 -4.711 -0.606 69 1HA UVR 8 1HA UVR 8 -5.600 -5.707 -1.744 70 1HB UVR 8 1HB UVR 8 -6.078 -6.988 2.253 71 2HB UVR 8 2HB UVR 8 -4.462 -7.228 1.580 72 1HG UVR 8 1HG UVR 8 -3.751 -5.067 2.178 73 2HG UVR 8 2HG UVR 8 -5.375 -4.343 2.089 74 1HD UVR 8 1HD UVR 8 -5.770 -4.725 4.299 75 2HD UVR 8 2HD UVR 8 -5.233 -6.420 4.243 76 1HE UVR 8 1HE UVR 8 -3.628 -3.865 4.772 77 2HE UVR 8 2HE UVR 8 -3.658 -5.364 5.747 78 2HZ UVR 8 2HZ UVR 8 -2.118 -6.309 4.380 79 1HZ UVR 8 1HZ UVR 8 -2.709 -5.655 3.003 80 H ILE 9 H ILE 9 -3.434 -5.515 -2.696 81 HA ILE 9 HA ILE 9 -1.980 -7.987 -2.474 82 HB ILE 9 HB ILE 9 -0.581 -6.079 -4.057 83 HG12 ILE 9 2HG1 ILE 9 -2.639 -4.766 -4.083 84 HG13 ILE 9 1HG1 ILE 9 -2.409 -5.534 -5.654 85 HG21 ILE 9 1HG2 ILE 9 -0.524 -8.428 -4.539 86 HG22 ILE 9 2HG2 ILE 9 -1.359 -7.648 -5.883 87 HG23 ILE 9 3HG2 ILE 9 -2.284 -8.501 -4.646 88 HD11 ILE 9 3HD1 ILE 9 -3.824 -7.367 -3.992 89 HD12 ILE 9 1HD1 ILE 9 -4.397 -6.554 -5.449 90 HD13 ILE 9 2HD1 ILE 9 -4.624 -5.800 -3.871 91 H VAL 10 H VAL 10 0.426 -8.026 -2.353 92 HA VAL 10 HA VAL 10 1.282 -6.454 -0.039 93 HB VAL 10 HB VAL 10 2.783 -8.682 -1.421 94 HG11 VAL 10 1HG1 VAL 10 3.042 -7.115 1.103 95 HG12 VAL 10 2HG1 VAL 10 4.298 -7.791 0.065 96 HG13 VAL 10 3HG1 VAL 10 3.422 -8.835 1.186 97 HG21 VAL 10 3HG2 VAL 10 1.730 -9.894 0.728 98 HG22 VAL 10 1HG2 VAL 10 0.893 -9.866 -0.824 99 HG23 VAL 10 2HG2 VAL 10 0.446 -8.719 0.439 100 H HIS 11 H HIS 11 1.430 -6.250 -3.354 101 HA HIS 11 HA HIS 11 4.081 -5.361 -3.802 102 HB2 HIS 11 2HB HIS 11 1.833 -5.837 -5.369 103 HB3 HIS 11 1HB HIS 11 2.103 -4.101 -5.524 104 HD2 HIS 11 2HD HIS 11 4.348 -7.377 -5.931 105 HE1 HIS 11 1HE HIS 11 5.805 -4.357 -8.497 106 HE2 HIS 11 2HE HIS 11 6.099 -6.772 -7.771 107 H VAL 12 H VAL 12 1.315 -3.285 -4.232 108 HA VAL 12 HA VAL 12 2.583 -0.873 -3.776 109 HB VAL 12 HB VAL 12 0.174 -0.142 -3.049 110 HG11 VAL 12 1HG1 VAL 12 0.871 0.477 -5.200 111 HG12 VAL 12 2HG1 VAL 12 -0.535 -0.535 -5.531 112 HG13 VAL 12 3HG1 VAL 12 1.091 -1.197 -5.712 113 HG21 VAL 12 3HG2 VAL 12 -0.675 -2.633 -4.444 114 HG22 VAL 12 1HG2 VAL 12 -1.516 -1.696 -3.210 115 HG23 VAL 12 2HG2 VAL 12 -0.214 -2.792 -2.749 116 H GLY 13 H GLY 13 1.680 -3.287 -1.562 117 HA2 GLY 13 2HA GLY 13 1.246 -1.892 0.812 118 HA3 GLY 13 1HA GLY 13 1.974 -3.494 0.712 119 H LYS 14 H LYS 14 4.336 -3.342 -0.222 120 HA LYS 14 HA LYS 14 5.904 -2.048 1.716 121 HB2 LYS 14 2HB LYS 14 6.649 -4.067 0.551 122 HB3 LYS 14 1HB LYS 14 6.705 -3.171 -0.969 123 HG2 LYS 14 2HG LYS 14 8.184 -1.843 1.184 124 HG3 LYS 14 1HG LYS 14 8.816 -3.447 0.810 125 HD2 LYS 14 2HD LYS 14 8.802 -2.784 -1.631 126 HD3 LYS 14 1HD LYS 14 8.419 -1.141 -1.113 127 HE2 LYS 14 2HE LYS 14 10.976 -2.565 -1.032 128 HE3 LYS 14 1HE LYS 14 10.653 -0.834 -0.935 129 HZ1 LYS 14 3HZ LYS 14 10.422 -2.796 1.280 130 HZ2 LYS 14 1HZ LYS 14 9.997 -1.158 1.392 131 HZ3 LYS 14 2HZ LYS 14 11.615 -1.598 1.114 132 H THR 15 H THR 15 5.016 -1.187 -1.578 133 HA THR 15 HA THR 15 6.754 0.820 -2.193 134 HB THR 15 HB THR 15 3.798 0.585 -2.656 135 HG1 THR 15 1HG THR 15 5.889 -0.515 -3.715 136 HG21 THR 15 3HG2 THR 15 4.244 2.402 -4.422 137 HG22 THR 15 1HG2 THR 15 5.706 2.764 -3.504 138 HG23 THR 15 2HG2 THR 15 4.123 2.932 -2.744 139 H ILE 16 H ILE 16 4.177 0.851 0.110 140 HA ILE 16 HA ILE 16 3.954 3.586 0.585 141 HB ILE 16 HB ILE 16 2.892 1.234 1.690 142 HG12 ILE 16 2HG1 ILE 16 1.322 2.816 2.766 143 HG13 ILE 16 1HG1 ILE 16 2.431 4.141 2.415 144 HG21 ILE 16 1HG2 ILE 16 3.082 1.536 4.088 145 HG22 ILE 16 2HG2 ILE 16 4.047 2.996 3.872 146 HG23 ILE 16 3HG2 ILE 16 4.712 1.426 3.422 147 HD11 ILE 16 3HD1 ILE 16 1.971 2.623 0.010 148 HD12 ILE 16 1HD1 ILE 16 1.617 4.323 0.327 149 HD13 ILE 16 2HD1 ILE 16 0.422 3.085 0.719 150 H HIS 17 H HIS 17 6.184 1.213 1.793 151 HA HIS 17 HA HIS 17 7.401 2.776 3.778 152 HB2 HIS 17 2HB HIS 17 7.868 0.213 2.517 153 HB3 HIS 17 1HB HIS 17 9.379 1.065 2.798 154 HD2 HIS 17 2HD HIS 17 8.699 2.447 5.704 155 HE1 HIS 17 1HE HIS 17 7.800 -1.480 6.969 156 HE2 HIS 17 2HE HIS 17 8.349 0.870 7.758 157 H ARG 18 H ARG 18 7.871 2.493 0.364 158 HA ARG 18 HA ARG 18 10.276 4.036 0.339 159 HB2 ARG 18 2HB ARG 18 8.505 2.933 -1.820 160 HB3 ARG 18 1HB ARG 18 9.885 3.974 -2.177 161 HG2 ARG 18 2HG ARG 18 10.763 1.988 -0.326 162 HG3 ARG 18 1HG ARG 18 9.884 1.165 -1.615 163 HD2 ARG 18 2HD ARG 18 12.202 3.085 -1.946 164 HD3 ARG 18 1HD ARG 18 12.216 1.354 -2.268 165 HE ARG 18 HE ARG 18 11.165 3.419 -3.993 166 HH11 ARG 18 1HH2 ARG 18 11.007 0.096 -3.036 167 HH12 ARG 18 2HH2 ARG 18 10.360 -0.450 -4.547 168 HH21 ARG 18 1HH1 ARG 18 10.312 2.710 -5.972 169 HH22 ARG 18 2HH1 ARG 18 9.964 1.030 -6.209 170 H LEU 19 H LEU 19 6.907 4.626 0.157 171 HA LEU 19 HA LEU 19 6.873 7.061 -1.216 172 HB2 LEU 19 2HB LEU 19 4.663 7.079 -0.720 173 HB3 LEU 19 1HB LEU 19 4.964 5.466 -0.076 174 HG LEU 19 HG LEU 19 5.555 6.631 2.136 175 HD11 LEU 19 1HD1 LEU 19 3.877 8.884 1.812 176 HD12 LEU 19 2HD1 LEU 19 4.998 8.910 0.452 177 HD13 LEU 19 3HD1 LEU 19 5.616 8.880 2.103 178 HD21 LEU 19 3HD2 LEU 19 2.738 7.306 1.779 179 HD22 LEU 19 1HD2 LEU 19 3.466 6.041 2.769 180 HD23 LEU 19 2HD2 LEU 19 3.128 5.741 1.065 181 H VAL 20 H VAL 20 7.704 6.235 2.025 182 HA VAL 20 HA VAL 20 7.902 8.989 2.878 183 HB VAL 20 HB VAL 20 7.096 7.610 4.599 184 HG11 VAL 20 1HG1 VAL 20 7.715 5.459 3.480 185 HG12 VAL 20 2HG1 VAL 20 8.068 5.466 5.207 186 HG13 VAL 20 3HG1 VAL 20 9.370 5.698 4.041 187 HG21 VAL 20 3HG2 VAL 20 9.065 9.104 5.181 188 HG22 VAL 20 1HG2 VAL 20 10.069 7.656 5.097 189 HG23 VAL 20 2HG2 VAL 20 8.780 7.767 6.295 190 H THR 21 H THR 21 9.757 6.674 1.351 191 HA THR 21 HA THR 21 12.237 6.657 2.263 192 HB THR 21 HB THR 21 11.577 5.754 0.048 193 HG1 THR 21 1HG THR 21 13.580 6.300 -0.961 194 HG21 THR 21 3HG2 THR 21 11.137 7.092 -1.777 195 HG22 THR 21 1HG2 THR 21 12.177 8.395 -1.202 196 HG23 THR 21 2HG2 THR 21 10.577 8.168 -0.497 197 H GLY 22 H GLY 22 10.570 9.479 1.277 198 HA2 GLY 22 2HA GLY 22 12.236 11.405 0.548 199 HA3 GLY 22 1HA GLY 22 11.127 11.685 1.886 Start of MODEL 14 1 H1 PHE 1 1HT PHE 1 -9.227 -19.565 9.424 2 H2 PHE 1 2HT PHE 1 -8.128 -18.577 8.589 3 H3 PHE 1 3HT PHE 1 -7.823 -20.239 8.755 4 HA PHE 1 HA PHE 1 -8.774 -19.300 6.538 5 HB2 PHE 1 2HB PHE 1 -10.305 -21.674 7.435 6 HB3 PHE 1 1HB PHE 1 -9.233 -21.483 6.047 7 HD1 PHE 1 1HD PHE 1 -6.817 -21.804 6.256 8 HD2 PHE 1 2HD PHE 1 -9.425 -22.272 9.637 9 HE1 PHE 1 1HE PHE 1 -4.989 -22.914 7.512 10 HE2 PHE 1 2HE PHE 1 -7.597 -23.382 10.893 11 HZ PHE 1 HZ PHE 1 -5.379 -23.702 9.832 12 H PHE 2 H PHE 2 -10.304 -18.470 9.273 13 HA PHE 2 HA PHE 2 -12.810 -17.874 7.846 14 HB2 PHE 2 2HB PHE 2 -12.701 -19.850 9.746 15 HB3 PHE 2 1HB PHE 2 -13.155 -18.443 10.709 16 HD1 PHE 2 1HD PHE 2 -14.666 -16.868 8.670 17 HD2 PHE 2 2HD PHE 2 -14.734 -21.063 9.592 18 HE1 PHE 2 1HE PHE 2 -16.984 -17.020 7.802 19 HE2 PHE 2 2HE PHE 2 -17.053 -21.215 8.725 20 HZ PHE 2 HZ PHE 2 -18.177 -19.194 7.830 21 H HIS 3 H HIS 3 -10.475 -16.258 8.405 22 HA HIS 3 HA HIS 3 -11.793 -13.984 9.576 23 HB2 HIS 3 2HB HIS 3 -9.352 -14.229 11.072 24 HB3 HIS 3 1HB HIS 3 -11.004 -14.075 11.671 25 HD2 HIS 3 2HD HIS 3 -8.990 -17.160 10.108 26 HE1 HIS 3 1HE HIS 3 -11.292 -18.489 13.388 27 HE2 HIS 3 2HE HIS 3 -9.662 -19.211 11.579 28 H HIS 4 H HIS 4 -10.324 -14.928 7.135 29 HA HIS 4 HA HIS 4 -7.838 -14.011 6.672 30 HB2 HIS 4 2HB HIS 4 -10.170 -13.264 4.897 31 HB3 HIS 4 1HB HIS 4 -8.487 -13.481 4.413 32 HD2 HIS 4 2HD HIS 4 -9.121 -16.304 6.773 33 HE1 HIS 4 1HE HIS 4 -10.361 -17.802 3.027 34 HE2 HIS 4 2HE HIS 4 -9.781 -18.435 5.417 35 H ILE 5 H ILE 5 -6.726 -12.167 6.829 36 HA ILE 5 HA ILE 5 -8.086 -9.791 7.798 37 HB ILE 5 HB ILE 5 -5.820 -10.711 8.623 38 HG12 ILE 5 2HG1 ILE 5 -4.941 -8.308 8.834 39 HG13 ILE 5 1HG1 ILE 5 -6.335 -7.828 7.865 40 HG21 ILE 5 1HG2 ILE 5 -3.871 -10.011 7.377 41 HG22 ILE 5 2HG2 ILE 5 -4.869 -9.151 6.205 42 HG23 ILE 5 3HG2 ILE 5 -4.911 -10.913 6.276 43 HD11 ILE 5 3HD1 ILE 5 -6.223 -8.473 10.680 44 HD12 ILE 5 1HD1 ILE 5 -7.343 -9.558 9.855 45 HD13 ILE 5 2HD1 ILE 5 -7.566 -7.811 9.750 46 H PHE 6 H PHE 6 -7.979 -7.737 6.802 47 HA PHE 6 HA PHE 6 -8.590 -7.569 4.133 48 HB2 PHE 6 2HB PHE 6 -9.024 -5.605 5.282 49 HB3 PHE 6 1HB PHE 6 -7.457 -5.608 6.090 50 HD1 PHE 6 1HD PHE 6 -9.192 -4.959 2.874 51 HD2 PHE 6 2HD PHE 6 -5.516 -4.620 5.070 52 HE1 PHE 6 1HE PHE 6 -8.277 -3.471 1.115 53 HE2 PHE 6 2HE PHE 6 -4.601 -3.131 3.311 54 HZ PHE 6 HZ PHE 6 -5.981 -2.557 1.332 55 H ARG 7 H ARG 7 -5.371 -7.014 5.578 56 HA ARG 7 HA ARG 7 -3.976 -6.519 3.228 57 HB2 ARG 7 2HB ARG 7 -3.112 -6.279 5.589 58 HB3 ARG 7 1HB ARG 7 -2.873 -8.026 5.607 59 HG2 ARG 7 2HG ARG 7 -1.322 -7.899 3.755 60 HG3 ARG 7 1HG ARG 7 -1.670 -6.185 3.523 61 HD2 ARG 7 2HD ARG 7 0.476 -6.748 4.808 62 HD3 ARG 7 1HD ARG 7 -0.607 -5.580 5.554 63 HE ARG 7 HE ARG 7 -1.251 -7.248 7.137 64 HH11 ARG 7 1HH2 ARG 7 1.155 -8.275 4.863 65 HH12 ARG 7 2HH2 ARG 7 1.664 -9.631 5.811 66 HH21 ARG 7 1HH1 ARG 7 -0.584 -9.025 8.378 67 HH22 ARG 7 2HH1 ARG 7 0.681 -10.056 7.797 68 2HA UVR 8 2HA UVR 8 -2.281 -6.810 2.082 69 1HA UVR 8 1HA UVR 8 -3.408 -6.984 0.732 70 1HB UVR 8 1HB UVR 8 -3.261 -9.938 0.257 71 2HB UVR 8 2HB UVR 8 -3.921 -10.728 1.692 72 1HG UVR 8 1HG UVR 8 -5.775 -8.746 1.445 73 2HG UVR 8 2HG UVR 8 -5.243 -8.754 -0.255 74 1HD UVR 8 1HD UVR 8 -6.226 -11.208 1.339 75 2HD UVR 8 2HD UVR 8 -7.272 -10.281 0.238 76 1HE UVR 8 1HE UVR 8 -5.118 -10.870 -1.438 77 2HE UVR 8 2HE UVR 8 -5.111 -12.318 -0.387 78 2HZ UVR 8 2HZ UVR 8 -7.048 -12.991 -1.298 79 1HZ UVR 8 1HZ UVR 8 -7.758 -11.519 -1.225 80 H ILE 9 H ILE 9 -2.185 -6.467 -0.894 81 HA ILE 9 HA ILE 9 -0.160 -8.226 -1.926 82 HB ILE 9 HB ILE 9 -1.613 -5.855 -2.867 83 HG12 ILE 9 2HG1 ILE 9 -1.698 -7.299 -4.927 84 HG13 ILE 9 1HG1 ILE 9 -0.762 -8.506 -4.043 85 HG21 ILE 9 1HG2 ILE 9 -0.002 -5.733 -4.850 86 HG22 ILE 9 2HG2 ILE 9 1.147 -6.603 -3.832 87 HG23 ILE 9 3HG2 ILE 9 0.565 -5.010 -3.345 88 HD11 ILE 9 3HD1 ILE 9 -3.179 -8.991 -3.907 89 HD12 ILE 9 1HD1 ILE 9 -3.457 -7.404 -3.193 90 HD13 ILE 9 2HD1 ILE 9 -2.519 -8.613 -2.317 91 H VAL 10 H VAL 10 1.965 -8.150 -1.552 92 HA VAL 10 HA VAL 10 3.156 -6.262 0.172 93 HB VAL 10 HB VAL 10 5.289 -7.322 -1.137 94 HG11 VAL 10 1HG1 VAL 10 3.628 -8.857 0.876 95 HG12 VAL 10 2HG1 VAL 10 4.590 -7.443 1.305 96 HG13 VAL 10 3HG1 VAL 10 5.381 -8.890 0.680 97 HG21 VAL 10 3HG2 VAL 10 3.300 -9.569 -1.200 98 HG22 VAL 10 1HG2 VAL 10 4.814 -9.395 -2.088 99 HG23 VAL 10 2HG2 VAL 10 3.392 -8.476 -2.581 100 H HIS 11 H HIS 11 2.007 -5.635 -2.773 101 HA HIS 11 HA HIS 11 4.235 -4.032 -3.761 102 HB2 HIS 11 2HB HIS 11 2.487 -5.452 -5.153 103 HB3 HIS 11 1HB HIS 11 1.541 -3.968 -5.029 104 HD2 HIS 11 2HD HIS 11 5.438 -4.399 -5.807 105 HE1 HIS 11 1HE HIS 11 3.692 -1.888 -8.717 106 HE2 HIS 11 2HE HIS 11 5.866 -2.933 -7.925 107 H VAL 12 H VAL 12 0.836 -3.218 -3.721 108 HA VAL 12 HA VAL 12 1.165 -0.475 -3.386 109 HB VAL 12 HB VAL 12 -1.205 -0.431 -2.753 110 HG11 VAL 12 1HG1 VAL 12 -0.131 -1.313 -5.122 111 HG12 VAL 12 2HG1 VAL 12 -1.838 -0.946 -4.874 112 HG13 VAL 12 3HG1 VAL 12 -1.265 -2.608 -4.738 113 HG21 VAL 12 3HG2 VAL 12 -2.209 -2.170 -1.715 114 HG22 VAL 12 1HG2 VAL 12 -0.614 -2.915 -1.593 115 HG23 VAL 12 2HG2 VAL 12 -1.666 -3.301 -2.955 116 H GLY 13 H GLY 13 1.972 -2.844 -1.233 117 HA2 GLY 13 2HA GLY 13 1.391 -1.224 1.160 118 HA3 GLY 13 1HA GLY 13 1.870 -2.920 1.157 119 H LYS 14 H LYS 14 4.096 -3.261 0.031 120 HA LYS 14 HA LYS 14 6.065 -2.041 1.589 121 HB2 LYS 14 2HB LYS 14 6.378 -4.221 0.512 122 HB3 LYS 14 1HB LYS 14 6.346 -3.446 -1.071 123 HG2 LYS 14 2HG LYS 14 8.666 -3.822 -0.398 124 HG3 LYS 14 1HG LYS 14 8.330 -2.090 -0.418 125 HD2 LYS 14 2HD LYS 14 8.647 -1.894 1.817 126 HD3 LYS 14 1HD LYS 14 7.726 -3.359 2.160 127 HE2 LYS 14 2HE LYS 14 10.611 -3.220 1.235 128 HE3 LYS 14 1HE LYS 14 10.043 -3.706 2.832 129 HZ1 LYS 14 3HZ LYS 14 8.763 -5.185 0.762 130 HZ2 LYS 14 1HZ LYS 14 9.627 -5.747 2.109 131 HZ3 LYS 14 2HZ LYS 14 10.451 -5.346 0.678 132 H THR 15 H THR 15 4.988 -1.388 -1.725 133 HA THR 15 HA THR 15 6.888 0.508 -2.437 134 HB THR 15 HB THR 15 3.973 0.360 -3.211 135 HG1 THR 15 1HG THR 15 5.187 -1.451 -3.791 136 HG21 THR 15 3HG2 THR 15 6.176 2.195 -3.958 137 HG22 THR 15 1HG2 THR 15 4.431 2.448 -4.011 138 HG23 THR 15 2HG2 THR 15 5.232 1.546 -5.299 139 H ILE 16 H ILE 16 3.929 0.832 -0.622 140 HA ILE 16 HA ILE 16 3.868 3.626 -0.433 141 HB ILE 16 HB ILE 16 2.340 1.462 0.539 142 HG12 ILE 16 2HG1 ILE 16 0.718 3.297 1.069 143 HG13 ILE 16 1HG1 ILE 16 2.003 4.467 0.766 144 HG21 ILE 16 1HG2 ILE 16 1.919 2.091 2.866 145 HG22 ILE 16 2HG2 ILE 16 3.124 3.373 2.761 146 HG23 ILE 16 3HG2 ILE 16 3.623 1.685 2.662 147 HD11 ILE 16 3HD1 ILE 16 1.495 4.393 -1.425 148 HD12 ILE 16 1HD1 ILE 16 0.313 3.116 -1.141 149 HD13 ILE 16 2HD1 ILE 16 2.000 2.704 -1.450 150 H HIS 17 H HIS 17 5.388 1.153 1.481 151 HA HIS 17 HA HIS 17 6.302 2.681 3.613 152 HB2 HIS 17 2HB HIS 17 6.808 0.050 2.501 153 HB3 HIS 17 1HB HIS 17 8.279 0.774 3.145 154 HD2 HIS 17 2HD HIS 17 7.145 2.234 5.824 155 HE1 HIS 17 1HE HIS 17 5.409 -1.496 6.775 156 HE2 HIS 17 2HE HIS 17 6.096 0.764 7.710 157 H ARG 18 H ARG 18 7.832 1.862 0.572 158 HA ARG 18 HA ARG 18 10.221 3.267 0.968 159 HB2 ARG 18 2HB ARG 18 8.797 2.504 -1.579 160 HB3 ARG 18 1HB ARG 18 10.439 3.148 -1.516 161 HG2 ARG 18 2HG ARG 18 11.029 1.251 0.044 162 HG3 ARG 18 1HG ARG 18 9.437 0.568 -0.286 163 HD2 ARG 18 2HD ARG 18 11.470 1.229 -2.430 164 HD3 ARG 18 1HD ARG 18 11.262 -0.375 -1.733 165 HE ARG 18 HE ARG 18 8.792 0.702 -2.732 166 HH11 ARG 18 1HH2 ARG 18 11.766 -0.855 -3.564 167 HH12 ARG 18 2HH2 ARG 18 11.136 -1.599 -4.996 168 HH21 ARG 18 1HH1 ARG 18 7.959 -0.269 -4.610 169 HH22 ARG 18 2HH1 ARG 18 8.982 -1.268 -5.588 170 H LEU 19 H LEU 19 7.079 4.232 -0.109 171 HA LEU 19 HA LEU 19 7.568 6.634 -1.364 172 HB2 LEU 19 2HB LEU 19 5.319 5.333 -0.489 173 HB3 LEU 19 1HB LEU 19 5.350 6.757 0.551 174 HG LEU 19 HG LEU 19 5.539 6.794 -2.475 175 HD11 LEU 19 1HD1 LEU 19 3.297 8.150 -1.150 176 HD12 LEU 19 2HD1 LEU 19 3.294 6.404 -0.905 177 HD13 LEU 19 3HD1 LEU 19 3.288 7.064 -2.540 178 HD21 LEU 19 3HD2 LEU 19 5.157 9.290 -2.035 179 HD22 LEU 19 1HD2 LEU 19 6.751 8.665 -1.610 180 HD23 LEU 19 2HD2 LEU 19 5.551 8.950 -0.350 181 H VAL 20 H VAL 20 7.446 5.896 2.038 182 HA VAL 20 HA VAL 20 7.864 8.562 2.920 183 HB VAL 20 HB VAL 20 7.504 7.717 4.991 184 HG11 VAL 20 1HG1 VAL 20 6.726 5.126 3.734 185 HG12 VAL 20 2HG1 VAL 20 5.932 6.598 3.174 186 HG13 VAL 20 3HG1 VAL 20 5.829 6.131 4.871 187 HG21 VAL 20 3HG2 VAL 20 9.292 5.475 4.091 188 HG22 VAL 20 1HG2 VAL 20 8.312 5.293 5.546 189 HG23 VAL 20 2HG2 VAL 20 9.509 6.583 5.446 190 H THR 21 H THR 21 9.858 6.161 1.660 191 HA THR 21 HA THR 21 12.210 6.111 2.955 192 HB THR 21 HB THR 21 11.869 5.112 0.716 193 HG1 THR 21 1HG THR 21 13.973 5.344 1.479 194 HG21 THR 21 3HG2 THR 21 12.652 7.646 -0.619 195 HG22 THR 21 1HG2 THR 21 10.988 7.556 -0.040 196 HG23 THR 21 2HG2 THR 21 11.590 6.356 -1.185 197 H GLY 22 H GLY 22 10.707 8.921 1.738 198 HA2 GLY 22 2HA GLY 22 12.322 10.720 3.103 199 HA3 GLY 22 1HA GLY 22 12.918 10.628 1.451 Start of MODEL 15 1 H1 PHE 1 1HT PHE 1 -11.540 -18.701 -11.088 2 H2 PHE 1 2HT PHE 1 -10.140 -17.862 -10.618 3 H3 PHE 1 3HT PHE 1 -11.670 -17.306 -10.132 4 HA PHE 1 HA PHE 1 -12.005 -19.230 -8.757 5 HB2 PHE 1 2HB PHE 1 -9.363 -20.042 -9.984 6 HB3 PHE 1 1HB PHE 1 -9.966 -20.764 -8.491 7 HD1 PHE 1 2HD PHE 1 -10.914 -20.082 -12.043 8 HD2 PHE 1 1HD PHE 1 -11.551 -22.507 -8.556 9 HE1 PHE 1 2HE PHE 1 -12.374 -21.593 -13.361 10 HE2 PHE 1 1HE PHE 1 -13.011 -24.018 -9.873 11 HZ PHE 1 HZ PHE 1 -13.422 -23.561 -12.275 12 H PHE 2 H PHE 2 -9.672 -16.842 -9.337 13 HA PHE 2 HA PHE 2 -9.016 -16.709 -6.455 14 HB2 PHE 2 2HB PHE 2 -7.174 -17.127 -8.356 15 HB3 PHE 2 1HB PHE 2 -7.249 -15.366 -8.433 16 HD1 PHE 2 2HD PHE 2 -7.021 -18.160 -5.941 17 HD2 PHE 2 1HD PHE 2 -6.008 -14.099 -6.908 18 HE1 PHE 2 2HE PHE 2 -5.651 -18.010 -3.878 19 HE2 PHE 2 1HE PHE 2 -4.640 -13.949 -4.845 20 HZ PHE 2 HZ PHE 2 -4.461 -15.904 -3.330 21 H HIS 3 H HIS 3 -8.123 -14.300 -6.061 22 HA HIS 3 HA HIS 3 -10.390 -12.576 -6.741 23 HB2 HIS 3 2HB HIS 3 -8.185 -11.626 -4.982 24 HB3 HIS 3 1HB HIS 3 -9.928 -11.407 -4.825 25 HD2 HIS 3 2HD HIS 3 -7.651 -12.988 -2.605 26 HE1 HIS 3 1HE HIS 3 -10.499 -16.067 -3.090 27 HE2 HIS 3 2HE HIS 3 -8.578 -15.236 -1.653 28 H HIS 4 H HIS 4 -9.257 -12.760 -9.027 29 HA HIS 4 HA HIS 4 -6.946 -11.284 -9.587 30 HB2 HIS 4 2HB HIS 4 -9.344 -12.029 -11.245 31 HB3 HIS 4 1HB HIS 4 -8.009 -11.095 -11.912 32 HD2 HIS 4 2HD HIS 4 -5.669 -12.553 -12.381 33 HE1 HIS 4 1HE HIS 4 -7.097 -16.271 -10.987 34 HE2 HIS 4 2HE HIS 4 -5.179 -15.111 -12.183 35 H ILE 5 H ILE 5 -8.346 -9.767 -7.726 36 HA ILE 5 HA ILE 5 -9.704 -7.602 -9.100 37 HB ILE 5 HB ILE 5 -10.312 -8.436 -6.785 38 HG12 ILE 5 2HG1 ILE 5 -10.809 -6.213 -5.927 39 HG13 ILE 5 1HG1 ILE 5 -9.555 -5.500 -6.937 40 HG21 ILE 5 1HG2 ILE 5 -7.737 -8.427 -6.208 41 HG22 ILE 5 2HG2 ILE 5 -8.924 -8.050 -4.959 42 HG23 ILE 5 3HG2 ILE 5 -8.051 -6.748 -5.768 43 HD11 ILE 5 3HD1 ILE 5 -10.802 -5.708 -8.875 44 HD12 ILE 5 1HD1 ILE 5 -12.104 -5.498 -7.704 45 HD13 ILE 5 2HD1 ILE 5 -11.687 -7.112 -8.277 46 H PHE 6 H PHE 6 -8.980 -5.306 -8.524 47 HA PHE 6 HA PHE 6 -6.765 -4.507 -9.795 48 HB2 PHE 6 2HB PHE 6 -8.297 -2.911 -8.779 49 HB3 PHE 6 1HB PHE 6 -7.748 -3.368 -7.167 50 HD1 PHE 6 2HD PHE 6 -5.257 -3.060 -6.611 51 HD2 PHE 6 1HD PHE 6 -7.160 -1.250 -10.010 52 HE1 PHE 6 2HE PHE 6 -3.406 -1.415 -6.772 53 HE2 PHE 6 1HE PHE 6 -5.310 0.394 -10.171 54 HZ PHE 6 HZ PHE 6 -3.434 0.311 -8.552 55 H ARG 7 H ARG 7 -6.815 -5.881 -6.549 56 HA ARG 7 HA ARG 7 -3.966 -5.459 -6.171 57 HB2 ARG 7 2HB ARG 7 -5.726 -7.217 -4.471 58 HB3 ARG 7 1HB ARG 7 -4.273 -6.334 -4.003 59 HG2 ARG 7 2HG ARG 7 -5.774 -4.260 -4.833 60 HG3 ARG 7 1HG ARG 7 -7.065 -5.352 -4.330 61 HD2 ARG 7 2HD ARG 7 -5.639 -5.667 -2.175 62 HD3 ARG 7 1HD ARG 7 -4.836 -4.183 -2.678 63 HE ARG 7 HE ARG 7 -7.442 -3.483 -2.805 64 HH11 ARG 7 1HH2 ARG 7 -5.540 -5.127 -0.427 65 HH12 ARG 7 2HH2 ARG 7 -6.467 -4.546 0.917 66 HH21 ARG 7 1HH1 ARG 7 -8.662 -2.717 -1.048 67 HH22 ARG 7 2HH1 ARG 7 -8.234 -3.182 0.565 68 2HA UVR 8 2HA UVR 8 -2.657 -6.298 -4.908 69 1HA UVR 8 1HA UVR 8 -1.302 -6.579 -6.012 70 1HB UVR 8 1HB UVR 8 -1.498 -9.247 -7.022 71 2HB UVR 8 2HB UVR 8 -3.092 -9.436 -7.762 72 1HG UVR 8 1HG UVR 8 -2.782 -7.239 -8.952 73 2HG UVR 8 2HG UVR 8 -1.192 -7.007 -8.186 74 1HD UVR 8 1HD UVR 8 -1.706 -9.589 -9.717 75 2HD UVR 8 2HD UVR 8 -1.503 -8.117 -10.697 76 1HE UVR 8 1HE UVR 8 0.646 -7.930 -8.886 77 2HE UVR 8 2HE UVR 8 0.542 -9.699 -9.137 78 2HZ UVR 8 2HZ UVR 8 0.866 -7.562 -11.181 79 1HZ UVR 8 1HZ UVR 8 1.920 -8.759 -10.819 80 H ILE 9 H ILE 9 0.378 -7.166 -5.026 81 HA ILE 9 HA ILE 9 0.388 -9.063 -2.742 82 HB ILE 9 HB ILE 9 2.997 -8.547 -3.686 83 HG12 ILE 9 2HG1 ILE 9 1.802 -7.703 -5.737 84 HG13 ILE 9 1HG1 ILE 9 2.858 -9.085 -6.031 85 HG21 ILE 9 1HG2 ILE 9 2.852 -10.960 -4.338 86 HG22 ILE 9 2HG2 ILE 9 1.123 -10.899 -3.991 87 HG23 ILE 9 3HG2 ILE 9 2.293 -10.645 -2.695 88 HD11 ILE 9 3HD1 ILE 9 1.129 -10.435 -6.578 89 HD12 ILE 9 1HD1 ILE 9 0.202 -8.945 -6.754 90 HD13 ILE 9 2HD1 ILE 9 0.141 -9.848 -5.241 91 H VAL 10 H VAL 10 2.593 -8.615 -1.430 92 HA VAL 10 HA VAL 10 2.132 -6.437 0.210 93 HB VAL 10 HB VAL 10 3.823 -8.495 0.363 94 HG11 VAL 10 1HG1 VAL 10 5.271 -7.436 -1.438 95 HG12 VAL 10 2HG1 VAL 10 6.114 -7.841 0.057 96 HG13 VAL 10 3HG1 VAL 10 5.658 -6.170 -0.273 97 HG21 VAL 10 3HG2 VAL 10 3.572 -5.893 1.732 98 HG22 VAL 10 1HG2 VAL 10 5.102 -6.722 2.021 99 HG23 VAL 10 2HG2 VAL 10 3.578 -7.523 2.406 100 H HIS 11 H HIS 11 3.052 -6.347 -2.971 101 HA HIS 11 HA HIS 11 4.910 -4.220 -3.044 102 HB2 HIS 11 2HB HIS 11 4.139 -5.836 -4.932 103 HB3 HIS 11 1HB HIS 11 2.863 -4.646 -5.190 104 HD2 HIS 11 2HD HIS 11 6.631 -5.089 -5.943 105 HE1 HIS 11 1HE HIS 11 5.636 -1.114 -6.957 106 HE2 HIS 11 2HE HIS 11 7.438 -2.896 -7.109 107 H VAL 12 H VAL 12 1.648 -3.919 -4.280 108 HA VAL 12 HA VAL 12 1.274 -1.260 -4.215 109 HB VAL 12 HB VAL 12 -0.978 -2.720 -2.971 110 HG11 VAL 12 1HG1 VAL 12 -1.015 -1.426 -5.665 111 HG12 VAL 12 2HG1 VAL 12 -0.779 -0.393 -4.255 112 HG13 VAL 12 3HG1 VAL 12 -2.229 -1.389 -4.386 113 HG21 VAL 12 3HG2 VAL 12 0.402 -3.607 -5.498 114 HG22 VAL 12 1HG2 VAL 12 -1.343 -3.793 -5.326 115 HG23 VAL 12 2HG2 VAL 12 -0.254 -4.594 -4.193 116 H GLY 13 H GLY 13 1.687 -3.301 -1.502 117 HA2 GLY 13 2HA GLY 13 0.815 -1.283 0.428 118 HA3 GLY 13 1HA GLY 13 1.375 -2.912 0.800 119 H LYS 14 H LYS 14 3.779 -3.148 -0.249 120 HA LYS 14 HA LYS 14 5.515 -1.834 1.462 121 HB2 LYS 14 2HB LYS 14 6.258 -3.821 0.368 122 HB3 LYS 14 1HB LYS 14 5.966 -3.120 -1.227 123 HG2 LYS 14 2HG LYS 14 7.930 -1.972 -1.223 124 HG3 LYS 14 1HG LYS 14 7.790 -1.551 0.485 125 HD2 LYS 14 2HD LYS 14 8.617 -3.687 1.176 126 HD3 LYS 14 1HD LYS 14 8.471 -4.346 -0.454 127 HE2 LYS 14 2HE LYS 14 10.358 -3.244 -1.220 128 HE3 LYS 14 1HE LYS 14 10.192 -1.930 -0.055 129 HZ1 LYS 14 3HZ LYS 14 11.976 -3.157 0.737 130 HZ2 LYS 14 1HZ LYS 14 11.257 -4.650 0.371 131 HZ3 LYS 14 2HZ LYS 14 10.678 -3.726 1.674 132 H THR 15 H THR 15 4.387 -0.950 -1.737 133 HA THR 15 HA THR 15 6.118 1.011 -2.516 134 HB THR 15 HB THR 15 3.146 0.753 -2.755 135 HG1 THR 15 1HG THR 15 3.998 -0.419 -4.286 136 HG21 THR 15 3HG2 THR 15 4.866 3.106 -3.493 137 HG22 THR 15 1HG2 THR 15 3.268 3.094 -2.744 138 HG23 THR 15 2HG2 THR 15 3.444 2.707 -4.457 139 H ILE 16 H ILE 16 3.696 1.135 -0.041 140 HA ILE 16 HA ILE 16 3.748 3.901 0.453 141 HB ILE 16 HB ILE 16 2.411 1.650 1.507 142 HG12 ILE 16 2HG1 ILE 16 0.960 3.375 2.505 143 HG13 ILE 16 1HG1 ILE 16 2.208 4.589 2.229 144 HG21 ILE 16 1HG2 ILE 16 3.698 3.305 3.700 145 HG22 ILE 16 2HG2 ILE 16 4.179 1.660 3.289 146 HG23 ILE 16 3HG2 ILE 16 2.558 1.975 3.914 147 HD11 ILE 16 3HD1 ILE 16 0.200 3.702 0.411 148 HD12 ILE 16 1HD1 ILE 16 1.761 3.188 -0.229 149 HD13 ILE 16 2HD1 ILE 16 1.470 4.891 0.127 150 H HIS 17 H HIS 17 5.650 1.238 1.615 151 HA HIS 17 HA HIS 17 7.022 2.567 3.661 152 HB2 HIS 17 2HB HIS 17 7.177 0.018 2.327 153 HB3 HIS 17 1HB HIS 17 8.790 0.673 2.582 154 HD2 HIS 17 2HD HIS 17 8.343 2.052 5.541 155 HE1 HIS 17 1HE HIS 17 7.029 -1.777 6.736 156 HE2 HIS 17 2HE HIS 17 7.861 0.474 7.564 157 H ARG 18 H ARG 18 7.833 2.002 0.303 158 HA ARG 18 HA ARG 18 10.305 3.279 0.251 159 HB2 ARG 18 2HB ARG 18 8.233 2.816 -1.873 160 HB3 ARG 18 1HB ARG 18 9.769 3.611 -2.223 161 HG2 ARG 18 2HG ARG 18 10.464 1.339 -0.730 162 HG3 ARG 18 1HG ARG 18 9.212 0.784 -1.840 163 HD2 ARG 18 2HD ARG 18 11.243 0.540 -3.044 164 HD3 ARG 18 1HD ARG 18 10.513 2.013 -3.675 165 HE ARG 18 HE ARG 18 12.150 2.832 -1.600 166 HH11 ARG 18 1HH2 ARG 18 12.460 1.065 -4.560 167 HH12 ARG 18 2HH2 ARG 18 14.092 1.568 -4.851 168 HH21 ARG 18 1HH1 ARG 18 14.293 3.497 -1.976 169 HH22 ARG 18 2HH1 ARG 18 15.129 2.943 -3.389 170 H LEU 19 H LEU 19 7.079 4.529 -0.321 171 HA LEU 19 HA LEU 19 7.521 7.069 -1.168 172 HB2 LEU 19 2HB LEU 19 5.482 5.806 0.534 173 HB3 LEU 19 1HB LEU 19 5.623 7.553 0.729 174 HG LEU 19 HG LEU 19 4.014 6.688 -1.095 175 HD11 LEU 19 1HD1 LEU 19 5.987 8.859 -1.130 176 HD12 LEU 19 2HD1 LEU 19 4.258 8.908 -1.477 177 HD13 LEU 19 3HD1 LEU 19 5.398 8.432 -2.737 178 HD21 LEU 19 3HD2 LEU 19 6.191 5.215 -1.862 179 HD22 LEU 19 1HD2 LEU 19 6.310 6.595 -2.954 180 HD23 LEU 19 2HD2 LEU 19 4.843 5.614 -2.926 181 H VAL 20 H VAL 20 7.588 6.017 2.178 182 HA VAL 20 HA VAL 20 8.408 8.455 3.288 183 HB VAL 20 HB VAL 20 8.312 7.346 5.248 184 HG11 VAL 20 1HG1 VAL 20 7.387 4.912 3.777 185 HG12 VAL 20 2HG1 VAL 20 6.486 6.418 3.599 186 HG13 VAL 20 3HG1 VAL 20 6.685 5.693 5.193 187 HG21 VAL 20 3HG2 VAL 20 9.227 4.913 5.421 188 HG22 VAL 20 1HG2 VAL 20 10.386 6.232 5.263 189 HG23 VAL 20 2HG2 VAL 20 9.967 5.251 3.859 190 H THR 21 H THR 21 10.037 6.320 1.318 191 HA THR 21 HA THR 21 12.576 5.965 2.112 192 HB THR 21 HB THR 21 11.618 6.993 -0.555 193 HG1 THR 21 1HG THR 21 11.980 4.577 0.693 194 HG21 THR 21 3HG2 THR 21 14.398 6.344 0.400 195 HG22 THR 21 1HG2 THR 21 13.854 7.712 -0.571 196 HG23 THR 21 2HG2 THR 21 13.946 6.103 -1.288 197 H GLY 22 H GLY 22 11.040 8.988 1.812 198 HA2 GLY 22 2HA GLY 22 13.085 10.404 3.107 199 HA3 GLY 22 1HA GLY 22 13.163 10.732 1.381 Start of MODEL 16 1 H1 PHE 1 1HT PHE 1 11.438 -15.338 15.887 2 H2 PHE 1 2HT PHE 1 11.577 -13.679 15.553 3 H3 PHE 1 3HT PHE 1 12.718 -14.772 14.928 4 HA PHE 1 HA PHE 1 10.695 -13.848 13.504 5 HB2 PHE 1 2HB PHE 1 12.039 -16.554 13.471 6 HB3 PHE 1 1HB PHE 1 10.930 -16.048 12.197 7 HD1 PHE 1 1HD PHE 1 11.492 -14.214 10.680 8 HD2 PHE 1 2HD PHE 1 14.199 -15.450 13.778 9 HE1 PHE 1 1HE PHE 1 13.312 -12.917 9.606 10 HE2 PHE 1 2HE PHE 1 16.020 -14.153 12.704 11 HZ PHE 1 HZ PHE 1 15.576 -12.886 10.619 12 H PHE 2 H PHE 2 9.925 -17.025 13.156 13 HA PHE 2 HA PHE 2 7.952 -18.181 13.408 14 HB2 PHE 2 2HB PHE 2 7.675 -17.068 16.171 15 HB3 PHE 2 1HB PHE 2 7.435 -18.719 15.598 16 HD1 PHE 2 1HD PHE 2 10.040 -18.817 13.935 17 HD2 PHE 2 2HD PHE 2 9.201 -17.623 17.974 18 HE1 PHE 2 1HE PHE 2 12.365 -19.384 14.586 19 HE2 PHE 2 2HE PHE 2 11.526 -18.190 18.625 20 HZ PHE 2 HZ PHE 2 13.109 -19.070 16.931 21 H HIS 3 H HIS 3 5.611 -17.990 13.734 22 HA HIS 3 HA HIS 3 3.734 -16.836 12.958 23 HB2 HIS 3 2HB HIS 3 4.426 -16.286 15.651 24 HB3 HIS 3 1HB HIS 3 3.842 -14.773 14.960 25 HD2 HIS 3 2HD HIS 3 1.952 -16.681 17.049 26 HE1 HIS 3 1HE HIS 3 -0.378 -17.245 13.572 27 HE2 HIS 3 2HE HIS 3 -0.364 -17.433 16.105 28 H HIS 4 H HIS 4 4.512 -15.971 10.980 29 HA HIS 4 HA HIS 4 6.055 -13.786 10.484 30 HB2 HIS 4 2HB HIS 4 3.438 -14.330 9.067 31 HB3 HIS 4 1HB HIS 4 4.843 -13.486 8.416 32 HD2 HIS 4 2HD HIS 4 6.581 -16.206 10.103 33 HE1 HIS 4 1HE HIS 4 5.287 -18.049 6.533 34 HE2 HIS 4 2HE HIS 4 6.857 -18.261 8.516 35 H ILE 5 H ILE 5 5.067 -11.622 9.529 36 HA ILE 5 HA ILE 5 3.992 -10.209 11.780 37 HB ILE 5 HB ILE 5 5.578 -9.423 9.796 38 HG12 ILE 5 2HG1 ILE 5 4.911 -7.085 10.333 39 HG13 ILE 5 1HG1 ILE 5 3.451 -7.699 11.107 40 HG21 ILE 5 1HG2 ILE 5 3.463 -9.834 8.260 41 HG22 ILE 5 2HG2 ILE 5 4.522 -8.454 7.969 42 HG23 ILE 5 3HG2 ILE 5 3.001 -8.232 8.835 43 HD11 ILE 5 3HD1 ILE 5 4.571 -8.372 12.964 44 HD12 ILE 5 1HD1 ILE 5 5.832 -7.273 12.404 45 HD13 ILE 5 2HD1 ILE 5 5.932 -8.992 12.028 46 H PHE 6 H PHE 6 2.099 -8.663 11.420 47 HA PHE 6 HA PHE 6 -0.254 -10.148 11.050 48 HB2 PHE 6 2HB PHE 6 -1.372 -8.226 11.645 49 HB3 PHE 6 1HB PHE 6 0.239 -7.826 12.240 50 HD1 PHE 6 1HD PHE 6 -1.938 -7.524 9.209 51 HD2 PHE 6 2HD PHE 6 1.347 -5.906 11.456 52 HE1 PHE 6 1HE PHE 6 -1.861 -5.566 7.689 53 HE2 PHE 6 2HE PHE 6 1.423 -3.949 9.936 54 HZ PHE 6 HZ PHE 6 -0.181 -3.778 8.052 55 H ARG 7 H ARG 7 1.339 -7.794 8.907 56 HA ARG 7 HA ARG 7 -0.430 -7.576 6.849 57 HB2 ARG 7 2HB ARG 7 2.571 -7.930 6.701 58 HB3 ARG 7 1HB ARG 7 1.578 -7.435 5.330 59 HG2 ARG 7 2HG ARG 7 0.755 -5.499 6.638 60 HG3 ARG 7 1HG ARG 7 1.790 -5.980 7.983 61 HD2 ARG 7 2HD ARG 7 2.541 -4.809 5.338 62 HD3 ARG 7 1HD ARG 7 3.178 -4.452 6.941 63 HE ARG 7 HE ARG 7 4.050 -6.965 6.582 64 HH11 ARG 7 1HH2 ARG 7 4.007 -4.200 4.500 65 HH12 ARG 7 2HH2 ARG 7 5.435 -4.657 3.634 66 HH21 ARG 7 1HH1 ARG 7 5.924 -7.570 5.449 67 HH22 ARG 7 2HH1 ARG 7 6.521 -6.564 4.172 68 2HA UVR 8 2HA UVR 8 -0.483 -7.413 4.959 69 1HA UVR 8 1HA UVR 8 -1.833 -8.271 4.204 70 1HB UVR 8 1HB UVR 8 -1.485 -10.828 3.857 71 2HB UVR 8 2HB UVR 8 -0.525 -11.664 5.081 72 1HG UVR 8 1HG UVR 8 -2.057 -10.469 6.839 73 2HG UVR 8 2HG UVR 8 -3.114 -10.003 5.485 74 1HD UVR 8 1HD UVR 8 -2.721 -12.751 5.040 75 2HD UVR 8 2HD UVR 8 -2.740 -12.696 6.818 76 1HE UVR 8 1HE UVR 8 -5.018 -12.887 6.498 77 2HE UVR 8 2HE UVR 8 -4.973 -11.112 6.271 78 2HZ UVR 8 2HZ UVR 8 -5.831 -11.614 4.269 79 1HZ UVR 8 1HZ UVR 8 -4.327 -12.066 3.812 80 H ILE 9 H ILE 9 -1.774 -7.173 2.359 81 HA ILE 9 HA ILE 9 -0.257 -8.006 0.179 82 HB ILE 9 HB ILE 9 -2.205 -5.919 0.706 83 HG12 ILE 9 2HG1 ILE 9 -2.908 -6.639 -1.614 84 HG13 ILE 9 1HG1 ILE 9 -1.532 -7.743 -1.607 85 HG21 ILE 9 1HG2 ILE 9 -0.125 -5.503 -1.455 86 HG22 ILE 9 2HG2 ILE 9 -0.471 -4.419 -0.108 87 HG23 ILE 9 3HG2 ILE 9 -1.666 -4.647 -1.386 88 HD11 ILE 9 3HD1 ILE 9 -2.411 -8.805 0.453 89 HD12 ILE 9 1HD1 ILE 9 -3.561 -8.919 -0.880 90 HD13 ILE 9 2HD1 ILE 9 -3.807 -7.729 0.399 91 H VAL 10 H VAL 10 1.786 -7.647 -0.412 92 HA VAL 10 HA VAL 10 3.242 -5.436 0.871 93 HB VAL 10 HB VAL 10 4.408 -7.739 -0.700 94 HG11 VAL 10 1HG1 VAL 10 5.436 -5.422 0.799 95 HG12 VAL 10 2HG1 VAL 10 6.227 -6.405 -0.434 96 HG13 VAL 10 3HG1 VAL 10 6.191 -6.953 1.241 97 HG21 VAL 10 3HG2 VAL 10 3.289 -8.829 1.074 98 HG22 VAL 10 1HG2 VAL 10 3.600 -7.506 2.199 99 HG23 VAL 10 2HG2 VAL 10 4.915 -8.572 1.708 100 H HIS 11 H HIS 11 1.710 -6.179 -1.998 101 HA HIS 11 HA HIS 11 3.462 -5.100 -3.930 102 HB2 HIS 11 2HB HIS 11 0.948 -6.273 -3.957 103 HB3 HIS 11 1HB HIS 11 0.643 -4.622 -4.495 104 HD2 HIS 11 2HD HIS 11 3.307 -7.427 -5.510 105 HE1 HIS 11 1HE HIS 11 2.225 -5.204 -8.933 106 HE2 HIS 11 2HE HIS 11 3.632 -7.141 -8.086 107 H VAL 12 H VAL 12 0.425 -3.545 -3.196 108 HA VAL 12 HA VAL 12 1.426 -0.936 -3.725 109 HB VAL 12 HB VAL 12 -0.772 -0.168 -2.917 110 HG11 VAL 12 1HG1 VAL 12 -1.621 -2.568 -4.382 111 HG12 VAL 12 2HG1 VAL 12 -0.240 -1.754 -5.117 112 HG13 VAL 12 3HG1 VAL 12 -1.742 -0.870 -4.843 113 HG21 VAL 12 3HG2 VAL 12 -2.120 -2.604 -2.464 114 HG22 VAL 12 1HG2 VAL 12 -1.759 -1.356 -1.271 115 HG23 VAL 12 2HG2 VAL 12 -0.641 -2.700 -1.507 116 H GLY 13 H GLY 13 1.949 -2.929 -1.147 117 HA2 GLY 13 2HA GLY 13 1.923 -0.844 0.910 118 HA3 GLY 13 1HA GLY 13 2.251 -2.556 1.159 119 H LYS 14 H LYS 14 4.241 -3.126 -0.543 120 HA LYS 14 HA LYS 14 6.547 -2.285 0.731 121 HB2 LYS 14 2HB LYS 14 6.648 -4.252 -0.597 122 HB3 LYS 14 1HB LYS 14 6.079 -3.399 -2.030 123 HG2 LYS 14 2HG LYS 14 8.528 -3.806 -2.110 124 HG3 LYS 14 1HG LYS 14 8.154 -2.083 -2.094 125 HD2 LYS 14 2HD LYS 14 8.679 -1.909 0.247 126 HD3 LYS 14 1HD LYS 14 8.792 -3.662 0.409 127 HE2 LYS 14 2HE LYS 14 10.628 -1.895 -1.234 128 HE3 LYS 14 1HE LYS 14 11.040 -2.706 0.277 129 HZ1 LYS 14 3HZ LYS 14 10.472 -4.832 -0.875 130 HZ2 LYS 14 1HZ LYS 14 11.849 -4.046 -1.476 131 HZ3 LYS 14 2HZ LYS 14 10.383 -3.959 -2.329 132 H THR 15 H THR 15 4.918 -0.963 -2.101 133 HA THR 15 HA THR 15 6.932 0.928 -2.729 134 HB THR 15 HB THR 15 4.848 -0.032 -4.091 135 HG1 THR 15 1HG THR 15 6.714 1.559 -4.559 136 HG21 THR 15 3HG2 THR 15 3.137 1.697 -4.357 137 HG22 THR 15 1HG2 THR 15 3.921 2.688 -3.130 138 HG23 THR 15 2HG2 THR 15 3.191 1.144 -2.688 139 H ILE 16 H ILE 16 3.804 1.195 -1.163 140 HA ILE 16 HA ILE 16 3.875 3.894 -0.520 141 HB ILE 16 HB ILE 16 2.215 1.699 0.054 142 HG12 ILE 16 2HG1 ILE 16 0.676 3.512 0.874 143 HG13 ILE 16 1HG1 ILE 16 2.032 4.636 0.781 144 HG21 ILE 16 1HG2 ILE 16 1.762 1.875 2.433 145 HG22 ILE 16 2HG2 ILE 16 2.957 3.160 2.606 146 HG23 ILE 16 3HG2 ILE 16 3.478 1.519 2.222 147 HD11 ILE 16 3HD1 ILE 16 2.043 3.334 -1.692 148 HD12 ILE 16 1HD1 ILE 16 1.471 4.972 -1.377 149 HD13 ILE 16 2HD1 ILE 16 0.336 3.622 -1.356 150 H HIS 17 H HIS 17 5.431 1.156 0.822 151 HA HIS 17 HA HIS 17 6.217 2.209 3.296 152 HB2 HIS 17 2HB HIS 17 6.765 -0.150 1.712 153 HB3 HIS 17 1HB HIS 17 8.220 0.432 2.517 154 HD2 HIS 17 2HD HIS 17 7.389 1.145 5.448 155 HE1 HIS 17 1HE HIS 17 4.995 -2.331 5.537 156 HE2 HIS 17 2HE HIS 17 6.105 -0.549 6.966 157 H ARG 18 H ARG 18 7.974 1.902 0.270 158 HA ARG 18 HA ARG 18 10.301 3.218 1.016 159 HB2 ARG 18 2HB ARG 18 8.972 3.001 -1.679 160 HB3 ARG 18 1HB ARG 18 10.586 3.671 -1.437 161 HG2 ARG 18 2HG ARG 18 9.986 1.001 -0.236 162 HG3 ARG 18 1HG ARG 18 10.237 1.085 -1.980 163 HD2 ARG 18 2HD ARG 18 12.178 2.491 -0.189 164 HD3 ARG 18 1HD ARG 18 12.285 0.741 -0.330 165 HE ARG 18 HE ARG 18 12.622 1.046 -2.735 166 HH11 ARG 18 1HH2 ARG 18 12.875 3.858 -0.708 167 HH12 ARG 18 2HH2 ARG 18 13.832 4.746 -1.842 168 HH21 ARG 18 1HH1 ARG 18 13.873 2.218 -4.210 169 HH22 ARG 18 2HH1 ARG 18 14.395 3.824 -3.819 170 H LEU 19 H LEU 19 7.359 4.471 -0.417 171 HA LEU 19 HA LEU 19 7.902 7.065 -0.934 172 HB2 LEU 19 2HB LEU 19 5.532 5.691 0.193 173 HB3 LEU 19 1HB LEU 19 5.563 7.449 0.325 174 HG LEU 19 HG LEU 19 5.989 7.616 -2.106 175 HD11 LEU 19 1HD1 LEU 19 7.079 5.282 -2.158 176 HD12 LEU 19 2HD1 LEU 19 6.043 5.709 -3.520 177 HD13 LEU 19 3HD1 LEU 19 5.434 4.651 -2.248 178 HD21 LEU 19 3HD2 LEU 19 3.674 7.688 -1.321 179 HD22 LEU 19 1HD2 LEU 19 3.594 5.926 -1.318 180 HD23 LEU 19 2HD2 LEU 19 3.744 6.799 -2.843 181 H VAL 20 H VAL 20 6.972 5.881 2.236 182 HA VAL 20 HA VAL 20 7.439 8.241 3.655 183 HB VAL 20 HB VAL 20 6.761 7.039 5.435 184 HG11 VAL 20 1HG1 VAL 20 5.520 6.214 3.274 185 HG12 VAL 20 2HG1 VAL 20 5.248 5.385 4.807 186 HG13 VAL 20 3HG1 VAL 20 6.351 4.698 3.615 187 HG21 VAL 20 3HG2 VAL 20 7.604 4.612 5.787 188 HG22 VAL 20 1HG2 VAL 20 8.770 5.919 5.991 189 HG23 VAL 20 2HG2 VAL 20 8.751 4.979 4.499 190 H THR 21 H THR 21 9.615 6.218 2.158 191 HA THR 21 HA THR 21 11.783 5.788 3.685 192 HB THR 21 HB THR 21 11.692 6.962 0.910 193 HG1 THR 21 1HG THR 21 11.153 4.649 1.752 194 HG21 THR 21 3HG2 THR 21 13.809 7.674 1.743 195 HG22 THR 21 1HG2 THR 21 14.128 6.196 0.834 196 HG23 THR 21 2HG2 THR 21 14.066 6.152 2.596 197 H GLY 22 H GLY 22 10.370 8.832 3.142 198 HA2 GLY 22 2HA GLY 22 12.222 10.769 3.260 199 HA3 GLY 22 1HA GLY 22 10.801 10.816 4.299 Start of MODEL 17 1 H1 PHE 1 1HT PHE 1 -6.409 -28.649 -0.075 2 H2 PHE 1 2HT PHE 1 -6.691 -27.025 0.334 3 H3 PHE 1 3HT PHE 1 -5.690 -27.987 1.311 4 HA PHE 1 HA PHE 1 -3.924 -27.394 0.150 5 HB2 PHE 1 2HB PHE 1 -4.037 -29.209 -1.299 6 HB3 PHE 1 1HB PHE 1 -5.588 -28.707 -1.972 7 HD1 PHE 1 2HD PHE 1 -1.972 -27.773 -1.825 8 HD2 PHE 1 1HD PHE 1 -5.688 -27.431 -3.954 9 HE1 PHE 1 2HE PHE 1 -0.798 -26.640 -3.693 10 HE2 PHE 1 1HE PHE 1 -4.514 -26.298 -5.822 11 HZ PHE 1 HZ PHE 1 -2.069 -25.902 -5.691 12 H PHE 2 H PHE 2 -6.993 -26.307 -1.175 13 HA PHE 2 HA PHE 2 -6.536 -24.353 -2.913 14 HB2 PHE 2 2HB PHE 2 -8.186 -24.130 -0.393 15 HB3 PHE 2 1HB PHE 2 -8.220 -22.919 -1.676 16 HD1 PHE 2 1HD PHE 2 -9.018 -26.412 -0.788 17 HD2 PHE 2 2HD PHE 2 -9.205 -23.400 -3.844 18 HE1 PHE 2 1HE PHE 2 -10.603 -27.818 -2.076 19 HE2 PHE 2 2HE PHE 2 -10.790 -24.805 -5.132 20 HZ PHE 2 HZ PHE 2 -11.489 -27.016 -4.249 21 H HIS 3 H HIS 3 -5.629 -22.340 -3.063 22 HA HIS 3 HA HIS 3 -3.405 -21.714 -1.498 23 HB2 HIS 3 2HB HIS 3 -5.119 -19.964 -3.271 24 HB3 HIS 3 1HB HIS 3 -3.595 -19.436 -2.557 25 HD2 HIS 3 2HD HIS 3 -3.467 -23.122 -3.650 26 HE1 HIS 3 1HE HIS 3 -1.664 -20.893 -6.750 27 HE2 HIS 3 2HE HIS 3 -2.063 -23.233 -5.849 28 H HIS 4 H HIS 4 -3.031 -20.100 0.067 29 HA HIS 4 HA HIS 4 -4.804 -19.954 2.177 30 HB2 HIS 4 2HB HIS 4 -2.752 -17.848 1.475 31 HB3 HIS 4 1HB HIS 4 -3.401 -18.206 3.077 32 HD2 HIS 4 2HD HIS 4 -2.895 -21.593 1.670 33 HE1 HIS 4 1HE HIS 4 0.898 -20.599 3.233 34 HE2 HIS 4 2HE HIS 4 -0.547 -22.498 2.365 35 H ILE 5 H ILE 5 -4.826 -17.117 2.745 36 HA ILE 5 HA ILE 5 -7.287 -16.440 1.364 37 HB ILE 5 HB ILE 5 -6.693 -16.071 3.880 38 HG12 ILE 5 2HG1 ILE 5 -8.175 -14.058 3.899 39 HG13 ILE 5 1HG1 ILE 5 -7.991 -13.943 2.148 40 HG21 ILE 5 1HG2 ILE 5 -4.637 -14.637 2.899 41 HG22 ILE 5 2HG2 ILE 5 -5.397 -14.257 4.445 42 HG23 ILE 5 3HG2 ILE 5 -5.844 -13.355 2.997 43 HD11 ILE 5 3HD1 ILE 5 -10.002 -15.319 3.338 44 HD12 ILE 5 1HD1 ILE 5 -8.801 -16.602 3.186 45 HD13 ILE 5 2HD1 ILE 5 -9.354 -15.735 1.752 46 H PHE 6 H PHE 6 -7.628 -14.366 0.337 47 HA PHE 6 HA PHE 6 -6.126 -13.743 -1.796 48 HB2 PHE 6 2HB PHE 6 -8.109 -12.511 -1.582 49 HB3 PHE 6 1HB PHE 6 -7.685 -11.929 0.028 50 HD1 PHE 6 1HD PHE 6 -6.497 -11.800 -3.525 51 HD2 PHE 6 2HD PHE 6 -6.732 -9.805 0.272 52 HE1 PHE 6 1HE PHE 6 -5.480 -9.771 -4.527 53 HE2 PHE 6 2HE PHE 6 -5.715 -7.778 -0.729 54 HZ PHE 6 HZ PHE 6 -5.090 -7.762 -3.130 55 H ARG 7 H ARG 7 -5.721 -11.960 1.276 56 HA ARG 7 HA ARG 7 -3.496 -10.484 0.694 57 HB2 ARG 7 2HB ARG 7 -4.180 -11.911 3.274 58 HB3 ARG 7 1HB ARG 7 -2.915 -10.690 3.135 59 HG2 ARG 7 2HG ARG 7 -4.929 -9.340 1.967 60 HG3 ARG 7 1HG ARG 7 -5.873 -10.373 3.042 61 HD2 ARG 7 2HD ARG 7 -5.401 -8.439 4.331 62 HD3 ARG 7 1HD ARG 7 -4.251 -9.647 4.895 63 HE ARG 7 HE ARG 7 -2.802 -8.423 3.009 64 HH11 ARG 7 1HH2 ARG 7 -4.893 -7.177 5.469 65 HH12 ARG 7 2HH2 ARG 7 -4.015 -5.695 5.658 66 HH21 ARG 7 1HH1 ARG 7 -1.647 -6.483 3.251 67 HH22 ARG 7 2HH1 ARG 7 -2.179 -5.302 4.401 68 2HA UVR 8 2HA UVR 8 -0.209 -10.151 2.230 69 1HA UVR 8 1HA UVR 8 -1.879 -9.812 1.772 70 1HB UVR 8 1HB UVR 8 -0.577 -13.575 0.320 71 2HB UVR 8 2HB UVR 8 -0.598 -12.253 -0.852 72 1HG UVR 8 1HG UVR 8 1.594 -11.730 -0.446 73 2HG UVR 8 2HG UVR 8 1.430 -11.816 1.324 74 1HD UVR 8 1HD UVR 8 1.269 -14.463 -0.091 75 2HD UVR 8 2HD UVR 8 2.846 -13.662 -0.298 76 1HE UVR 8 1HE UVR 8 3.024 -15.091 1.644 77 2HE UVR 8 2HE UVR 8 2.923 -13.437 2.318 78 2HZ UVR 8 2HZ UVR 8 0.453 -15.006 1.882 79 1HZ UVR 8 1HZ UVR 8 1.399 -15.377 3.164 80 H ILE 9 H ILE 9 -1.970 -8.242 0.484 81 HA ILE 9 HA ILE 9 -0.644 -8.015 -2.029 82 HB ILE 9 HB ILE 9 -1.678 -5.510 -1.396 83 HG12 ILE 9 2HG1 ILE 9 -3.879 -6.018 -0.455 84 HG13 ILE 9 1HG1 ILE 9 -3.445 -7.726 -0.342 85 HG21 ILE 9 1HG2 ILE 9 -3.529 -6.235 -2.905 86 HG22 ILE 9 2HG2 ILE 9 -2.919 -7.887 -2.802 87 HG23 ILE 9 3HG2 ILE 9 -1.934 -6.627 -3.547 88 HD11 ILE 9 3HD1 ILE 9 -2.630 -7.291 1.713 89 HD12 ILE 9 1HD1 ILE 9 -2.809 -5.553 1.478 90 HD13 ILE 9 2HD1 ILE 9 -1.347 -6.371 0.928 91 H VAL 10 H VAL 10 1.537 -8.275 -0.944 92 HA VAL 10 HA VAL 10 2.676 -6.157 0.546 93 HB VAL 10 HB VAL 10 3.548 -8.555 0.247 94 HG11 VAL 10 1HG1 VAL 10 3.596 -7.887 -2.397 95 HG12 VAL 10 2HG1 VAL 10 4.592 -9.159 -1.690 96 HG13 VAL 10 3HG1 VAL 10 5.266 -7.549 -1.944 97 HG21 VAL 10 3HG2 VAL 10 5.649 -7.855 0.966 98 HG22 VAL 10 1HG2 VAL 10 4.706 -6.386 1.225 99 HG23 VAL 10 2HG2 VAL 10 5.724 -6.539 -0.207 100 H HIS 11 H HIS 11 1.694 -6.274 -2.647 101 HA HIS 11 HA HIS 11 3.659 -4.843 -4.034 102 HB2 HIS 11 2HB HIS 11 1.626 -5.896 -5.053 103 HB3 HIS 11 1HB HIS 11 0.666 -4.572 -4.388 104 HD2 HIS 11 2HD HIS 11 4.145 -3.532 -5.769 105 HE1 HIS 11 1HE HIS 11 1.273 -2.417 -8.657 106 HE2 HIS 11 2HE HIS 11 3.713 -2.213 -7.980 107 H VAL 12 H VAL 12 0.856 -2.990 -4.034 108 HA VAL 12 HA VAL 12 1.906 -0.531 -3.616 109 HB VAL 12 HB VAL 12 -0.379 0.082 -2.672 110 HG11 VAL 12 1HG1 VAL 12 -0.407 -1.610 -5.184 111 HG12 VAL 12 2HG1 VAL 12 0.243 0.028 -5.120 112 HG13 VAL 12 3HG1 VAL 12 -1.469 -0.255 -4.802 113 HG21 VAL 12 3HG2 VAL 12 -0.418 -2.620 -2.026 114 HG22 VAL 12 1HG2 VAL 12 -1.467 -2.527 -3.442 115 HG23 VAL 12 2HG2 VAL 12 -1.818 -1.544 -2.020 116 H GLY 13 H GLY 13 1.772 -3.021 -1.350 117 HA2 GLY 13 2HA GLY 13 1.578 -1.520 1.068 118 HA3 GLY 13 1HA GLY 13 2.193 -3.163 0.912 119 H LYS 14 H LYS 14 4.380 -3.116 -0.459 120 HA LYS 14 HA LYS 14 6.307 -1.935 1.206 121 HB2 LYS 14 2HB LYS 14 6.778 -3.948 -0.082 122 HB3 LYS 14 1HB LYS 14 6.575 -3.053 -1.586 123 HG2 LYS 14 2HG LYS 14 8.762 -2.520 -1.505 124 HG3 LYS 14 1HG LYS 14 8.434 -1.576 -0.051 125 HD2 LYS 14 2HD LYS 14 8.785 -3.554 1.348 126 HD3 LYS 14 1HD LYS 14 9.045 -4.546 -0.088 127 HE2 LYS 14 2HE LYS 14 10.890 -2.712 1.273 128 HE3 LYS 14 1HE LYS 14 11.239 -4.051 0.179 129 HZ1 LYS 14 3HZ LYS 14 11.735 -1.637 -0.557 130 HZ2 LYS 14 1HZ LYS 14 10.071 -1.566 -0.877 131 HZ3 LYS 14 2HZ LYS 14 11.037 -2.720 -1.665 132 H THR 15 H THR 15 5.181 -1.071 -2.059 133 HA THR 15 HA THR 15 6.864 1.054 -2.572 134 HB THR 15 HB THR 15 3.940 0.770 -3.290 135 HG1 THR 15 1HG THR 15 5.974 -0.632 -4.001 136 HG21 THR 15 3HG2 THR 15 6.047 2.768 -4.020 137 HG22 THR 15 1HG2 THR 15 4.321 3.010 -3.747 138 HG23 THR 15 2HG2 THR 15 4.883 2.282 -5.253 139 H ILE 16 H ILE 16 4.026 0.893 -0.577 140 HA ILE 16 HA ILE 16 3.712 3.642 -0.087 141 HB ILE 16 HB ILE 16 2.457 1.243 0.732 142 HG12 ILE 16 2HG1 ILE 16 0.721 2.862 1.566 143 HG13 ILE 16 1HG1 ILE 16 1.867 4.169 1.265 144 HG21 ILE 16 1HG2 ILE 16 3.876 1.411 2.790 145 HG22 ILE 16 2HG2 ILE 16 2.151 1.569 3.129 146 HG23 ILE 16 3HG2 ILE 16 3.179 3.002 3.098 147 HD11 ILE 16 3HD1 ILE 16 0.155 2.793 -0.614 148 HD12 ILE 16 1HD1 ILE 16 1.845 2.609 -1.088 149 HD13 ILE 16 2HD1 ILE 16 1.159 4.220 -0.872 150 H HIS 17 H HIS 17 5.597 1.136 1.393 151 HA HIS 17 HA HIS 17 6.529 2.548 3.620 152 HB2 HIS 17 2HB HIS 17 7.040 0.013 2.350 153 HB3 HIS 17 1HB HIS 17 8.555 0.762 2.848 154 HD2 HIS 17 2HD HIS 17 8.505 1.554 5.724 155 HE1 HIS 17 1HE HIS 17 5.612 -1.373 6.669 156 HE2 HIS 17 2HE HIS 17 7.316 0.241 7.642 157 H ARG 18 H ARG 18 8.158 1.820 0.589 158 HA ARG 18 HA ARG 18 10.384 3.443 0.968 159 HB2 ARG 18 2HB ARG 18 9.036 2.560 -1.579 160 HB3 ARG 18 1HB ARG 18 10.599 3.376 -1.528 161 HG2 ARG 18 2HG ARG 18 10.801 1.316 0.366 162 HG3 ARG 18 1HG ARG 18 9.972 0.586 -1.010 163 HD2 ARG 18 2HD ARG 18 12.419 0.388 -1.250 164 HD3 ARG 18 1HD ARG 18 11.737 1.402 -2.518 165 HE ARG 18 HE ARG 18 12.791 2.731 -0.120 166 HH11 ARG 18 1HH2 ARG 18 13.077 1.853 -3.457 167 HH12 ARG 18 2HH2 ARG 18 14.288 3.039 -3.807 168 HH21 ARG 18 1HH1 ARG 18 14.378 4.290 -0.574 169 HH22 ARG 18 2HH1 ARG 18 15.025 4.420 -2.177 170 H LEU 19 H LEU 19 7.161 4.206 0.057 171 HA LEU 19 HA LEU 19 7.492 6.633 -1.250 172 HB2 LEU 19 2HB LEU 19 5.334 5.168 -0.303 173 HB3 LEU 19 1HB LEU 19 5.256 6.677 0.609 174 HG LEU 19 HG LEU 19 5.579 6.559 -2.401 175 HD11 LEU 19 1HD1 LEU 19 3.372 6.160 -2.573 176 HD12 LEU 19 2HD1 LEU 19 3.033 7.579 -1.583 177 HD13 LEU 19 3HD1 LEU 19 3.263 6.006 -0.820 178 HD21 LEU 19 3HD2 LEU 19 5.316 8.885 -2.353 179 HD22 LEU 19 1HD2 LEU 19 6.262 8.602 -0.891 180 HD23 LEU 19 2HD2 LEU 19 4.521 8.862 -0.778 181 H VAL 20 H VAL 20 7.253 5.916 2.162 182 HA VAL 20 HA VAL 20 7.532 8.580 3.057 183 HB VAL 20 HB VAL 20 7.257 7.693 5.131 184 HG11 VAL 20 1HG1 VAL 20 5.759 5.868 5.036 185 HG12 VAL 20 2HG1 VAL 20 6.586 5.163 3.648 186 HG13 VAL 20 3HG1 VAL 20 5.623 6.627 3.450 187 HG21 VAL 20 3HG2 VAL 20 8.187 5.313 5.649 188 HG22 VAL 20 1HG2 VAL 20 9.330 6.650 5.526 189 HG23 VAL 20 2HG2 VAL 20 9.124 5.539 4.172 190 H THR 21 H THR 21 9.681 6.415 1.708 191 HA THR 21 HA THR 21 12.043 6.454 2.996 192 HB THR 21 HB THR 21 11.606 7.067 0.070 193 HG1 THR 21 1HG THR 21 12.034 4.745 1.615 194 HG21 THR 21 3HG2 THR 21 14.058 5.909 0.218 195 HG22 THR 21 1HG2 THR 21 14.057 6.845 1.713 196 HG23 THR 21 2HG2 THR 21 13.805 7.653 0.166 197 H GLY 22 H GLY 22 10.310 9.202 2.013 198 HA2 GLY 22 2HA GLY 22 12.249 11.137 1.598 199 HA3 GLY 22 1HA GLY 22 10.672 11.451 2.311 Start of MODEL 18 1 H1 PHE 1 1HT PHE 1 -9.047 -18.191 1.142 2 H2 PHE 1 2HT PHE 1 -9.968 -17.683 2.475 3 H3 PHE 1 3HT PHE 1 -8.898 -18.994 2.629 4 HA PHE 1 HA PHE 1 -7.225 -17.669 3.152 5 HB2 PHE 1 2HB PHE 1 -6.308 -16.215 1.555 6 HB3 PHE 1 1HB PHE 1 -7.239 -17.334 0.558 7 HD1 PHE 1 2HD PHE 1 -9.981 -16.505 0.845 8 HD2 PHE 1 1HD PHE 1 -6.445 -14.076 0.622 9 HE1 PHE 1 2HE PHE 1 -11.334 -14.614 -0.015 10 HE2 PHE 1 1HE PHE 1 -7.799 -12.184 -0.238 11 HZ PHE 1 HZ PHE 1 -10.244 -12.453 -0.555 12 H PHE 2 H PHE 2 -9.906 -17.246 4.194 13 HA PHE 2 HA PHE 2 -10.313 -14.405 4.484 14 HB2 PHE 2 2HB PHE 2 -11.533 -16.437 6.319 15 HB3 PHE 2 1HB PHE 2 -12.235 -14.957 5.667 16 HD1 PHE 2 1HD PHE 2 -11.407 -15.319 2.776 17 HD2 PHE 2 2HD PHE 2 -13.162 -18.038 5.601 18 HE1 PHE 2 1HE PHE 2 -12.407 -16.612 0.910 19 HE2 PHE 2 2HE PHE 2 -14.162 -19.331 3.736 20 HZ PHE 2 HZ PHE 2 -13.784 -18.618 1.390 21 H HIS 3 H HIS 3 -7.887 -16.185 5.557 22 HA HIS 3 HA HIS 3 -7.869 -15.152 8.312 23 HB2 HIS 3 2HB HIS 3 -6.121 -17.177 6.899 24 HB3 HIS 3 1HB HIS 3 -5.851 -16.625 8.552 25 HD2 HIS 3 2HD HIS 3 -8.563 -18.702 6.552 26 HE1 HIS 3 1HE HIS 3 -9.188 -19.288 10.687 27 HE2 HIS 3 2HE HIS 3 -9.917 -20.008 8.363 28 H HIS 4 H HIS 4 -7.410 -12.973 7.922 29 HA HIS 4 HA HIS 4 -5.441 -11.975 6.212 30 HB2 HIS 4 2HB HIS 4 -6.572 -10.855 8.781 31 HB3 HIS 4 1HB HIS 4 -5.512 -9.951 7.698 32 HD2 HIS 4 2HD HIS 4 -7.650 -11.959 5.389 33 HE1 HIS 4 1HE HIS 4 -9.898 -8.452 6.082 34 HE2 HIS 4 2HE HIS 4 -9.677 -10.508 4.608 35 H ILE 5 H ILE 5 -4.025 -14.003 7.003 36 HA ILE 5 HA ILE 5 -2.457 -13.555 9.360 37 HB ILE 5 HB ILE 5 -2.958 -15.788 8.318 38 HG12 ILE 5 2HG1 ILE 5 -0.069 -15.001 8.810 39 HG13 ILE 5 1HG1 ILE 5 -1.217 -15.637 9.984 40 HG21 ILE 5 1HG2 ILE 5 -0.741 -15.844 6.498 41 HG22 ILE 5 2HG2 ILE 5 -1.821 -14.525 6.041 42 HG23 ILE 5 3HG2 ILE 5 -2.443 -16.168 6.175 43 HD11 ILE 5 3HD1 ILE 5 -0.503 -17.704 9.462 44 HD12 ILE 5 1HD1 ILE 5 0.470 -17.082 8.128 45 HD13 ILE 5 2HD1 ILE 5 -1.229 -17.486 7.868 46 H PHE 6 H PHE 6 -0.201 -14.445 7.158 47 HA PHE 6 HA PHE 6 1.592 -12.475 7.422 48 HB2 PHE 6 2HB PHE 6 2.127 -14.392 6.074 49 HB3 PHE 6 1HB PHE 6 0.917 -13.950 4.871 50 HD1 PHE 6 2HD PHE 6 1.194 -11.714 3.640 51 HD2 PHE 6 1HD PHE 6 4.325 -13.540 5.946 52 HE1 PHE 6 2HE PHE 6 2.875 -10.318 2.465 53 HE2 PHE 6 1HE PHE 6 6.005 -12.144 4.772 54 HZ PHE 6 HZ PHE 6 5.280 -10.533 3.030 55 H ARG 7 H ARG 7 -1.413 -12.203 5.726 56 HA ARG 7 HA ARG 7 -1.096 -10.174 3.938 57 HB2 ARG 7 2HB ARG 7 -3.277 -10.916 5.821 58 HB3 ARG 7 1HB ARG 7 -3.383 -9.330 5.056 59 HG2 ARG 7 2HG ARG 7 -4.517 -10.863 3.601 60 HG3 ARG 7 1HG ARG 7 -2.971 -10.497 2.836 61 HD2 ARG 7 2HD ARG 7 -3.088 -12.822 4.709 62 HD3 ARG 7 1HD ARG 7 -3.816 -13.008 3.115 63 HE ARG 7 HE ARG 7 -1.098 -11.940 3.162 64 HH11 ARG 7 1HH2 ARG 7 -3.217 -14.658 2.851 65 HH12 ARG 7 2HH2 ARG 7 -2.062 -15.637 2.011 66 HH21 ARG 7 1HH1 ARG 7 0.421 -13.218 2.060 67 HH22 ARG 7 2HH1 ARG 7 -0.003 -14.822 1.562 68 2HA UVR 8 2HA UVR 8 -2.395 -6.655 3.566 69 1HA UVR 8 1HA UVR 8 -2.651 -8.405 3.581 70 1HB UVR 8 1HB UVR 8 0.463 -7.301 6.183 71 2HB UVR 8 2HB UVR 8 0.659 -6.804 4.499 72 1HG UVR 8 1HG UVR 8 0.515 -4.799 5.805 73 2HG UVR 8 2HG UVR 8 -1.066 -4.896 4.994 74 1HD UVR 8 1HD UVR 8 -2.049 -4.714 7.023 75 2HD UVR 8 2HD UVR 8 -1.424 -6.313 7.491 76 1HE UVR 8 1HE UVR 8 0.255 -3.740 7.749 77 2HE UVR 8 2HE UVR 8 -0.853 -4.256 9.055 78 2HZ UVR 8 2HZ UVR 8 1.298 -5.967 7.892 79 1HZ UVR 8 1HZ UVR 8 1.508 -5.038 9.223 80 H ILE 9 H ILE 9 -2.241 -6.796 1.364 81 HA ILE 9 HA ILE 9 -0.316 -8.266 -0.114 82 HB ILE 9 HB ILE 9 -2.159 -6.038 -0.664 83 HG12 ILE 9 2HG1 ILE 9 -2.651 -7.569 -2.619 84 HG13 ILE 9 1HG1 ILE 9 -1.474 -8.690 -1.935 85 HG21 ILE 9 1HG2 ILE 9 -0.146 -5.138 -1.675 86 HG22 ILE 9 2HG2 ILE 9 -1.165 -5.786 -2.960 87 HG23 ILE 9 3HG2 ILE 9 0.230 -6.703 -2.397 88 HD11 ILE 9 3HD1 ILE 9 -3.402 -7.728 0.048 89 HD12 ILE 9 1HD1 ILE 9 -2.907 -9.379 -0.327 90 HD13 ILE 9 2HD1 ILE 9 -4.166 -8.597 -1.283 91 H VAL 10 H VAL 10 1.823 -7.994 -0.210 92 HA VAL 10 HA VAL 10 3.051 -5.659 0.970 93 HB VAL 10 HB VAL 10 5.131 -6.994 -0.107 94 HG11 VAL 10 1HG1 VAL 10 3.578 -7.195 2.421 95 HG12 VAL 10 2HG1 VAL 10 5.272 -6.767 2.171 96 HG13 VAL 10 3HG1 VAL 10 4.776 -8.460 2.130 97 HG21 VAL 10 3HG2 VAL 10 4.718 -9.315 -0.296 98 HG22 VAL 10 1HG2 VAL 10 3.345 -8.581 -1.126 99 HG23 VAL 10 2HG2 VAL 10 3.159 -9.192 0.518 100 H HIS 11 H HIS 11 1.845 -6.400 -2.056 101 HA HIS 11 HA HIS 11 3.738 -5.237 -3.791 102 HB2 HIS 11 2HB HIS 11 1.733 -6.641 -4.447 103 HB3 HIS 11 1HB HIS 11 0.748 -5.200 -4.188 104 HD2 HIS 11 2HD HIS 11 3.552 -6.452 -6.671 105 HE1 HIS 11 1HE HIS 11 1.878 -2.900 -8.224 106 HE2 HIS 11 2HE HIS 11 3.481 -4.811 -8.702 107 H VAL 12 H VAL 12 0.634 -3.725 -3.590 108 HA VAL 12 HA VAL 12 1.569 -1.116 -3.943 109 HB VAL 12 HB VAL 12 -0.727 -0.465 -3.138 110 HG11 VAL 12 1HG1 VAL 12 -0.206 -1.088 -5.502 111 HG12 VAL 12 2HG1 VAL 12 -1.862 -1.481 -5.039 112 HG13 VAL 12 3HG1 VAL 12 -0.644 -2.754 -5.122 113 HG21 VAL 12 3HG2 VAL 12 -1.713 -3.206 -3.147 114 HG22 VAL 12 1HG2 VAL 12 -2.004 -1.922 -1.974 115 HG23 VAL 12 2HG2 VAL 12 -0.566 -2.936 -1.834 116 H GLY 13 H GLY 13 1.922 -3.075 -1.287 117 HA2 GLY 13 2HA GLY 13 1.684 -0.999 0.745 118 HA3 GLY 13 1HA GLY 13 2.145 -2.678 1.010 119 H LYS 14 H LYS 14 4.266 -3.079 -0.560 120 HA LYS 14 HA LYS 14 6.408 -1.993 0.824 121 HB2 LYS 14 2HB LYS 14 6.770 -3.992 -0.404 122 HB3 LYS 14 1HB LYS 14 6.209 -3.255 -1.905 123 HG2 LYS 14 2HG LYS 14 8.690 -3.437 -1.820 124 HG3 LYS 14 1HG LYS 14 8.151 -1.762 -1.931 125 HD2 LYS 14 2HD LYS 14 8.886 -1.249 0.170 126 HD3 LYS 14 1HD LYS 14 8.435 -2.826 0.820 127 HE2 LYS 14 2HE LYS 14 10.395 -3.795 -0.477 128 HE3 LYS 14 1HE LYS 14 10.901 -2.136 -0.792 129 HZ1 LYS 14 3HZ LYS 14 10.606 -3.462 1.843 130 HZ2 LYS 14 1HZ LYS 14 10.828 -1.789 1.663 131 HZ3 LYS 14 2HZ LYS 14 12.032 -2.866 1.137 132 H THR 15 H THR 15 4.841 -0.925 -2.146 133 HA THR 15 HA THR 15 6.686 1.033 -2.905 134 HB THR 15 HB THR 15 3.717 0.813 -3.360 135 HG1 THR 15 1HG THR 15 5.623 -0.530 -4.322 136 HG21 THR 15 3HG2 THR 15 3.979 3.088 -3.696 137 HG22 THR 15 1HG2 THR 15 4.437 2.485 -5.289 138 HG23 THR 15 2HG2 THR 15 5.683 2.934 -4.124 139 H ILE 16 H ILE 16 3.722 1.319 -1.047 140 HA ILE 16 HA ILE 16 3.898 4.030 -0.440 141 HB ILE 16 HB ILE 16 2.185 1.897 0.213 142 HG12 ILE 16 2HG1 ILE 16 0.762 3.792 1.104 143 HG13 ILE 16 1HG1 ILE 16 2.149 4.856 0.866 144 HG21 ILE 16 1HG2 ILE 16 3.502 1.684 2.334 145 HG22 ILE 16 2HG2 ILE 16 1.820 2.139 2.607 146 HG23 ILE 16 3HG2 ILE 16 3.090 3.357 2.714 147 HD11 ILE 16 3HD1 ILE 16 1.496 5.112 -1.275 148 HD12 ILE 16 1HD1 ILE 16 0.251 3.877 -1.091 149 HD13 ILE 16 2HD1 ILE 16 1.893 3.414 -1.540 150 H HIS 17 H HIS 17 5.255 1.227 1.100 151 HA HIS 17 HA HIS 17 6.220 2.391 3.435 152 HB2 HIS 17 2HB HIS 17 6.634 -0.080 1.936 153 HB3 HIS 17 1HB HIS 17 8.063 0.442 2.819 154 HD2 HIS 17 2HD HIS 17 6.513 1.641 5.511 155 HE1 HIS 17 1HE HIS 17 4.896 -2.247 5.812 156 HE2 HIS 17 2HE HIS 17 5.321 -0.083 7.070 157 H ARG 18 H ARG 18 7.489 2.250 0.210 158 HA ARG 18 HA ARG 18 10.064 3.256 0.837 159 HB2 ARG 18 2HB ARG 18 8.540 2.974 -1.735 160 HB3 ARG 18 1HB ARG 18 10.151 3.691 -1.669 161 HG2 ARG 18 2HG ARG 18 10.243 1.288 -0.148 162 HG3 ARG 18 1HG ARG 18 9.434 0.909 -1.668 163 HD2 ARG 18 2HD ARG 18 12.098 2.331 -1.405 164 HD3 ARG 18 1HD ARG 18 11.882 0.644 -1.867 165 HE ARG 18 HE ARG 18 10.349 2.125 -3.647 166 HH11 ARG 18 1HH2 ARG 18 13.656 1.904 -2.651 167 HH12 ARG 18 2HH2 ARG 18 14.295 2.371 -4.191 168 HH21 ARG 18 1HH1 ARG 18 11.181 2.737 -5.672 169 HH22 ARG 18 2HH1 ARG 18 12.895 2.842 -5.901 170 H LEU 19 H LEU 19 7.028 4.658 -0.136 171 HA LEU 19 HA LEU 19 7.773 7.209 -0.832 172 HB2 LEU 19 2HB LEU 19 5.528 7.252 -1.015 173 HB3 LEU 19 1HB LEU 19 5.355 5.914 0.118 174 HG LEU 19 HG LEU 19 5.590 7.494 2.007 175 HD11 LEU 19 1HD1 LEU 19 6.626 9.188 -0.009 176 HD12 LEU 19 2HD1 LEU 19 6.403 9.574 1.697 177 HD13 LEU 19 3HD1 LEU 19 5.127 9.937 0.537 178 HD21 LEU 19 3HD2 LEU 19 3.370 6.976 0.706 179 HD22 LEU 19 1HD2 LEU 19 3.499 8.656 0.186 180 HD23 LEU 19 2HD2 LEU 19 3.385 8.271 1.903 181 H VAL 20 H VAL 20 7.585 5.727 2.292 182 HA VAL 20 HA VAL 20 8.139 8.120 3.752 183 HB VAL 20 HB VAL 20 7.549 6.903 5.548 184 HG11 VAL 20 1HG1 VAL 20 5.930 6.222 3.760 185 HG12 VAL 20 2HG1 VAL 20 6.096 5.038 5.056 186 HG13 VAL 20 3HG1 VAL 20 6.901 4.772 3.510 187 HG21 VAL 20 3HG2 VAL 20 9.352 4.770 4.407 188 HG22 VAL 20 1HG2 VAL 20 8.356 4.476 5.833 189 HG23 VAL 20 2HG2 VAL 20 9.594 5.730 5.866 190 H THR 21 H THR 21 9.921 5.834 2.036 191 HA THR 21 HA THR 21 12.254 5.369 3.328 192 HB THR 21 HB THR 21 11.733 4.725 0.956 193 HG1 THR 21 1HG THR 21 13.784 4.353 1.629 194 HG21 THR 21 3HG2 THR 21 11.689 6.252 -0.727 195 HG22 THR 21 1HG2 THR 21 13.047 7.162 -0.064 196 HG23 THR 21 2HG2 THR 21 11.422 7.417 0.570 197 H GLY 22 H GLY 22 10.955 8.413 2.737 198 HA2 GLY 22 2HA GLY 22 12.772 10.266 2.211 199 HA3 GLY 22 1HA GLY 22 11.756 10.432 3.640 Start of MODEL 19 1 H1 PHE 1 1HT PHE 1 -15.229 -4.129 -10.297 2 H2 PHE 1 2HT PHE 1 -14.484 -4.168 -8.771 3 H3 PHE 1 3HT PHE 1 -15.747 -5.246 -9.131 4 HA PHE 1 HA PHE 1 -14.212 -6.725 -9.694 5 HB2 PHE 1 2HB PHE 1 -13.545 -6.639 -11.934 6 HB3 PHE 1 1HB PHE 1 -14.920 -5.535 -11.921 7 HD1 PHE 1 1HD PHE 1 -14.046 -3.065 -10.881 8 HD2 PHE 1 2HD PHE 1 -11.809 -5.849 -13.268 9 HE1 PHE 1 1HE PHE 1 -12.578 -1.223 -11.652 10 HE2 PHE 1 2HE PHE 1 -10.339 -4.006 -14.039 11 HZ PHE 1 HZ PHE 1 -10.725 -1.693 -13.231 12 H PHE 2 H PHE 2 -13.309 -3.883 -8.412 13 HA PHE 2 HA PHE 2 -10.671 -4.815 -7.740 14 HB2 PHE 2 2HB PHE 2 -10.777 -3.398 -10.086 15 HB3 PHE 2 1HB PHE 2 -10.453 -2.125 -8.908 16 HD1 PHE 2 2HD PHE 2 -9.373 -5.665 -9.575 17 HD2 PHE 2 1HD PHE 2 -8.221 -1.684 -8.442 18 HE1 PHE 2 2HE PHE 2 -7.004 -6.388 -9.442 19 HE2 PHE 2 1HE PHE 2 -5.853 -2.408 -8.310 20 HZ PHE 2 HZ PHE 2 -5.244 -4.760 -8.809 21 H HIS 3 H HIS 3 -13.050 -4.144 -6.315 22 HA HIS 3 HA HIS 3 -12.499 -1.568 -5.038 23 HB2 HIS 3 2HB HIS 3 -14.581 -2.412 -3.654 24 HB3 HIS 3 1HB HIS 3 -14.791 -1.776 -5.286 25 HD2 HIS 3 2HD HIS 3 -16.873 -3.511 -6.055 26 HE1 HIS 3 1HE HIS 3 -14.760 -7.115 -5.445 27 HE2 HIS 3 2HE HIS 3 -16.896 -6.103 -6.375 28 H HIS 4 H HIS 4 -10.393 -3.160 -4.583 29 HA HIS 4 HA HIS 4 -10.246 -5.007 -2.615 30 HB2 HIS 4 2HB HIS 4 -8.448 -2.579 -2.676 31 HB3 HIS 4 1HB HIS 4 -8.055 -4.184 -2.063 32 HD2 HIS 4 2HD HIS 4 -9.927 -4.761 -5.272 33 HE1 HIS 4 1HE HIS 4 -5.883 -4.449 -6.442 34 HE2 HIS 4 2HE HIS 4 -8.208 -5.135 -7.200 35 H ILE 5 H ILE 5 -10.635 -5.174 -0.484 36 HA ILE 5 HA ILE 5 -11.987 -3.004 0.851 37 HB ILE 5 HB ILE 5 -12.705 -5.352 1.131 38 HG12 ILE 5 2HG1 ILE 5 -12.064 -5.108 3.861 39 HG13 ILE 5 1HG1 ILE 5 -12.114 -3.454 3.248 40 HG21 ILE 5 1HG2 ILE 5 -11.081 -6.902 1.339 41 HG22 ILE 5 2HG2 ILE 5 -10.863 -6.342 2.996 42 HG23 ILE 5 3HG2 ILE 5 -9.871 -5.671 1.702 43 HD11 ILE 5 3HD1 ILE 5 -14.317 -4.195 2.087 44 HD12 ILE 5 1HD1 ILE 5 -14.353 -3.871 3.821 45 HD13 ILE 5 2HD1 ILE 5 -14.288 -5.533 3.235 46 H PHE 6 H PHE 6 -10.487 -4.523 3.277 47 HA PHE 6 HA PHE 6 -8.738 -2.288 3.814 48 HB2 PHE 6 2HB PHE 6 -9.571 -2.914 5.829 49 HB3 PHE 6 1HB PHE 6 -9.860 -4.572 5.307 50 HD1 PHE 6 1HD PHE 6 -7.004 -2.243 6.029 51 HD2 PHE 6 2HD PHE 6 -8.511 -6.261 6.185 52 HE1 PHE 6 1HE PHE 6 -4.944 -2.969 7.203 53 HE2 PHE 6 2HE PHE 6 -6.452 -6.988 7.359 54 HZ PHE 6 HZ PHE 6 -4.668 -5.341 7.869 55 H ARG 7 H ARG 7 -8.384 -5.741 3.092 56 HA ARG 7 HA ARG 7 -5.463 -5.409 2.977 57 HB2 ARG 7 2HB ARG 7 -5.409 -7.881 2.881 58 HB3 ARG 7 1HB ARG 7 -6.282 -7.300 4.296 59 HG2 ARG 7 2HG ARG 7 -7.724 -8.951 3.464 60 HG3 ARG 7 1HG ARG 7 -8.395 -7.473 2.777 61 HD2 ARG 7 2HD ARG 7 -8.061 -8.253 0.697 62 HD3 ARG 7 1HD ARG 7 -6.345 -8.469 1.022 63 HE ARG 7 HE ARG 7 -8.390 -10.523 1.089 64 HH11 ARG 7 1HH2 ARG 7 -5.254 -9.492 2.129 65 HH12 ARG 7 2HH2 ARG 7 -4.667 -11.098 2.405 66 HH21 ARG 7 1HH1 ARG 7 -7.627 -12.629 1.448 67 HH22 ARG 7 2HH1 ARG 7 -6.010 -12.874 2.019 68 2HA UVR 8 2HA UVR 8 -3.989 -7.201 2.142 69 1HA UVR 8 1HA UVR 8 -3.434 -5.569 1.752 70 1HB UVR 8 1HB UVR 8 -3.997 -5.817 -1.292 71 2HB UVR 8 2HB UVR 8 -5.755 -5.831 -1.459 72 1HG UVR 8 1HG UVR 8 -5.898 -3.705 -0.141 73 2HG UVR 8 2HG UVR 8 -4.138 -3.699 0.129 74 1HD UVR 8 1HD UVR 8 -3.809 -3.580 -2.394 75 2HD UVR 8 2HD UVR 8 -5.569 -3.456 -2.628 76 1HE UVR 8 1HE UVR 8 -4.650 -1.483 -0.624 77 2HE UVR 8 2HE UVR 8 -3.693 -1.306 -2.126 78 2HZ UVR 8 2HZ UVR 8 -6.311 -1.667 -2.941 79 1HZ UVR 8 1HZ UVR 8 -6.460 -0.725 -1.612 80 H ILE 9 H ILE 9 -2.807 -5.807 -0.883 81 HA ILE 9 HA ILE 9 -1.074 -8.079 -1.410 82 HB ILE 9 HB ILE 9 -2.007 -5.718 -2.902 83 HG12 ILE 9 2HG1 ILE 9 -2.311 -7.468 -4.645 84 HG13 ILE 9 1HG1 ILE 9 -1.591 -8.644 -3.545 85 HG21 ILE 9 1HG2 ILE 9 0.383 -5.464 -3.212 86 HG22 ILE 9 2HG2 ILE 9 -0.288 -6.179 -4.678 87 HG23 ILE 9 3HG2 ILE 9 0.561 -7.194 -3.512 88 HD11 ILE 9 3HD1 ILE 9 -3.378 -8.392 -1.966 89 HD12 ILE 9 1HD1 ILE 9 -4.133 -8.584 -3.548 90 HD13 ILE 9 2HD1 ILE 9 -4.014 -6.983 -2.816 91 H VAL 10 H VAL 10 1.096 -8.176 -1.132 92 HA VAL 10 HA VAL 10 2.389 -6.268 0.521 93 HB VAL 10 HB VAL 10 4.472 -7.600 -0.146 94 HG11 VAL 10 1HG1 VAL 10 3.938 -8.784 1.693 95 HG12 VAL 10 2HG1 VAL 10 2.711 -9.687 0.805 96 HG13 VAL 10 3HG1 VAL 10 2.296 -8.152 1.569 97 HG21 VAL 10 3HG2 VAL 10 2.622 -9.679 -1.200 98 HG22 VAL 10 1HG2 VAL 10 4.300 -9.349 -1.627 99 HG23 VAL 10 2HG2 VAL 10 3.008 -8.348 -2.290 100 H HIS 11 H HIS 11 1.775 -6.316 -2.787 101 HA HIS 11 HA HIS 11 4.085 -4.983 -3.772 102 HB2 HIS 11 2HB HIS 11 2.121 -6.233 -5.023 103 HB3 HIS 11 1HB HIS 11 1.422 -4.615 -5.064 104 HD2 HIS 11 2HD HIS 11 4.849 -3.550 -5.341 105 HE1 HIS 11 1HE HIS 11 4.090 -4.939 -9.255 106 HE2 HIS 11 2HE HIS 11 5.663 -3.553 -7.821 107 H VAL 12 H VAL 12 0.891 -3.583 -3.907 108 HA VAL 12 HA VAL 12 1.709 -0.919 -3.833 109 HB VAL 12 HB VAL 12 -0.662 -0.433 -3.213 110 HG11 VAL 12 1HG1 VAL 12 -1.570 -1.228 -5.279 111 HG12 VAL 12 2HG1 VAL 12 -0.475 -2.610 -5.305 112 HG13 VAL 12 3HG1 VAL 12 0.152 -0.982 -5.568 113 HG21 VAL 12 3HG2 VAL 12 -0.672 -2.697 -1.834 114 HG22 VAL 12 1HG2 VAL 12 -1.201 -3.380 -3.371 115 HG23 VAL 12 2HG2 VAL 12 -2.151 -2.112 -2.595 116 H GLY 13 H GLY 13 1.965 -3.168 -1.416 117 HA2 GLY 13 2HA GLY 13 1.422 -1.404 0.833 118 HA3 GLY 13 1HA GLY 13 2.022 -3.058 0.915 119 H LYS 14 H LYS 14 4.283 -3.240 -0.243 120 HA LYS 14 HA LYS 14 6.152 -1.935 1.350 121 HB2 LYS 14 2HB LYS 14 6.636 -4.028 0.189 122 HB3 LYS 14 1HB LYS 14 6.521 -3.206 -1.368 123 HG2 LYS 14 2HG LYS 14 8.386 -2.010 0.613 124 HG3 LYS 14 1HG LYS 14 8.867 -3.562 -0.074 125 HD2 LYS 14 2HD LYS 14 7.832 -1.507 -1.968 126 HD3 LYS 14 1HD LYS 14 9.435 -1.234 -1.284 127 HE2 LYS 14 2HE LYS 14 9.379 -2.564 -3.460 128 HE3 LYS 14 1HE LYS 14 10.250 -3.319 -2.126 129 HZ1 LYS 14 3HZ LYS 14 7.609 -3.997 -3.232 130 HZ2 LYS 14 1HZ LYS 14 7.972 -4.382 -1.622 131 HZ3 LYS 14 2HZ LYS 14 8.919 -5.019 -2.880 132 H THR 15 H THR 15 4.871 -1.114 -1.828 133 HA THR 15 HA THR 15 6.667 0.855 -2.586 134 HB THR 15 HB THR 15 3.713 0.570 -3.089 135 HG1 THR 15 1HG THR 15 4.615 -0.853 -4.351 136 HG21 THR 15 3HG2 THR 15 3.823 2.801 -3.573 137 HG22 THR 15 1HG2 THR 15 4.560 2.216 -5.064 138 HG23 THR 15 2HG2 THR 15 5.578 2.782 -3.740 139 H ILE 16 H ILE 16 3.962 0.997 -0.403 140 HA ILE 16 HA ILE 16 3.893 3.782 -0.043 141 HB ILE 16 HB ILE 16 2.484 1.537 0.937 142 HG12 ILE 16 2HG1 ILE 16 0.957 3.384 1.811 143 HG13 ILE 16 1HG1 ILE 16 2.175 4.531 1.250 144 HG21 ILE 16 1HG2 ILE 16 3.994 1.692 2.935 145 HG22 ILE 16 2HG2 ILE 16 2.298 1.987 3.320 146 HG23 ILE 16 3HG2 ILE 16 3.420 3.341 3.190 147 HD11 ILE 16 3HD1 ILE 16 1.805 2.758 -0.896 148 HD12 ILE 16 1HD1 ILE 16 1.219 4.418 -0.788 149 HD13 ILE 16 2HD1 ILE 16 0.182 3.083 -0.286 150 H HIS 17 H HIS 17 5.682 1.221 1.466 151 HA HIS 17 HA HIS 17 6.753 2.636 3.622 152 HB2 HIS 17 2HB HIS 17 7.201 0.085 2.291 153 HB3 HIS 17 1HB HIS 17 8.684 0.783 2.928 154 HD2 HIS 17 2HD HIS 17 7.521 2.068 5.727 155 HE1 HIS 17 1HE HIS 17 6.083 -1.823 6.510 156 HE2 HIS 17 2HE HIS 17 6.632 0.426 7.552 157 H ARG 18 H ARG 18 7.774 2.234 0.324 158 HA ARG 18 HA ARG 18 10.273 3.536 0.610 159 HB2 ARG 18 2HB ARG 18 8.621 2.921 -1.832 160 HB3 ARG 18 1HB ARG 18 10.269 3.552 -1.875 161 HG2 ARG 18 2HG ARG 18 10.930 1.556 -0.431 162 HG3 ARG 18 1HG ARG 18 9.331 0.897 -0.773 163 HD2 ARG 18 2HD ARG 18 11.094 0.063 -2.342 164 HD3 ARG 18 1HD ARG 18 9.775 0.898 -3.156 165 HE ARG 18 HE ARG 18 12.502 1.941 -2.759 166 HH11 ARG 18 1HH2 ARG 18 9.298 2.224 -4.050 167 HH12 ARG 18 2HH2 ARG 18 9.708 3.499 -5.147 168 HH21 ARG 18 1HH1 ARG 18 13.038 3.611 -4.195 169 HH22 ARG 18 2HH1 ARG 18 11.822 4.285 -5.228 170 H LEU 19 H LEU 19 7.047 4.613 0.137 171 HA LEU 19 HA LEU 19 7.543 7.087 -1.082 172 HB2 LEU 19 2HB LEU 19 5.296 6.886 -1.120 173 HB3 LEU 19 1HB LEU 19 5.298 5.786 0.254 174 HG LEU 19 HG LEU 19 5.497 7.678 1.800 175 HD11 LEU 19 1HD1 LEU 19 4.930 9.828 -0.040 176 HD12 LEU 19 2HD1 LEU 19 6.423 9.019 -0.516 177 HD13 LEU 19 3HD1 LEU 19 6.260 9.681 1.110 178 HD21 LEU 19 3HD2 LEU 19 3.323 8.745 0.137 179 HD22 LEU 19 1HD2 LEU 19 3.255 8.026 1.747 180 HD23 LEU 19 2HD2 LEU 19 3.261 6.991 0.319 181 H VAL 20 H VAL 20 7.452 6.071 2.250 182 HA VAL 20 HA VAL 20 7.963 8.641 3.346 183 HB VAL 20 HB VAL 20 7.661 7.626 5.350 184 HG11 VAL 20 1HG1 VAL 20 6.099 5.795 5.183 185 HG12 VAL 20 2HG1 VAL 20 6.719 5.360 3.591 186 HG13 VAL 20 3HG1 VAL 20 5.830 6.867 3.810 187 HG21 VAL 20 3HG2 VAL 20 8.405 5.140 5.661 188 HG22 VAL 20 1HG2 VAL 20 9.643 6.397 5.619 189 HG23 VAL 20 2HG2 VAL 20 9.331 5.418 4.186 190 H THR 21 H THR 21 9.842 6.458 1.702 191 HA THR 21 HA THR 21 12.229 6.075 2.838 192 HB THR 21 HB THR 21 11.850 5.539 0.496 193 HG1 THR 21 1HG THR 21 13.980 5.665 0.972 194 HG21 THR 21 3HG2 THR 21 11.485 7.111 -1.166 195 HG22 THR 21 1HG2 THR 21 12.339 8.384 -0.294 196 HG23 THR 21 2HG2 THR 21 10.714 7.915 0.202 197 H GLY 22 H GLY 22 10.814 9.137 2.298 198 HA2 GLY 22 2HA GLY 22 11.733 11.308 2.350 199 HA3 GLY 22 1HA GLY 22 12.096 10.727 3.973 Start of MODEL 20 1 H1 PHE 1 1HT PHE 1 5.154 -8.224 11.309 2 H2 PHE 1 2HT PHE 1 5.271 -9.836 10.786 3 H3 PHE 1 3HT PHE 1 4.378 -9.455 12.180 4 HA PHE 1 HA PHE 1 2.739 -9.759 10.593 5 HB2 PHE 1 2HB PHE 1 3.495 -6.953 11.182 6 HB3 PHE 1 1HB PHE 1 2.348 -7.173 9.862 7 HD1 PHE 1 2HD PHE 1 2.995 -8.416 13.345 8 HD2 PHE 1 1HD PHE 1 0.081 -7.357 10.372 9 HE1 PHE 1 2HE PHE 1 1.178 -8.813 14.985 10 HE2 PHE 1 1HE PHE 1 -1.736 -7.753 12.012 11 HZ PHE 1 HZ PHE 1 -1.188 -8.480 14.319 12 H PHE 2 H PHE 2 4.875 -10.640 9.177 13 HA PHE 2 HA PHE 2 4.585 -9.275 6.566 14 HB2 PHE 2 2HB PHE 2 6.959 -10.949 6.823 15 HB3 PHE 2 1HB PHE 2 6.816 -9.277 6.277 16 HD1 PHE 2 2HD PHE 2 5.874 -7.721 8.414 17 HD2 PHE 2 1HD PHE 2 8.422 -11.172 8.618 18 HE1 PHE 2 2HE PHE 2 6.769 -6.931 10.587 19 HE2 PHE 2 1HE PHE 2 9.318 -10.382 10.793 20 HZ PHE 2 HZ PHE 2 8.491 -8.261 11.776 21 H HIS 3 H HIS 3 3.249 -10.473 5.364 22 HA HIS 3 HA HIS 3 3.902 -13.265 4.882 23 HB2 HIS 3 2HB HIS 3 1.235 -12.432 6.046 24 HB3 HIS 3 1HB HIS 3 1.560 -14.011 5.328 25 HD2 HIS 3 2HD HIS 3 4.285 -14.935 6.695 26 HE1 HIS 3 1HE HIS 3 2.640 -13.730 10.393 27 HE2 HIS 3 2HE HIS 3 4.468 -15.111 9.294 28 H HIS 4 H HIS 4 4.025 -13.245 2.727 29 HA HIS 4 HA HIS 4 2.838 -11.424 1.000 30 HB2 HIS 4 2HB HIS 4 3.736 -14.265 0.490 31 HB3 HIS 4 1HB HIS 4 3.308 -13.117 -0.779 32 HD2 HIS 4 2HD HIS 4 5.060 -11.023 1.764 33 HE1 HIS 4 1HE HIS 4 8.176 -12.512 -0.663 34 HE2 HIS 4 2HE HIS 4 7.578 -10.795 1.109 35 H ILE 5 H ILE 5 1.211 -13.465 2.939 36 HA ILE 5 HA ILE 5 -0.667 -14.848 1.497 37 HB ILE 5 HB ILE 5 -0.482 -14.726 4.003 38 HG12 ILE 5 2HG1 ILE 5 -3.334 -14.133 3.470 39 HG13 ILE 5 1HG1 ILE 5 -2.618 -15.367 2.429 40 HG21 ILE 5 1HG2 ILE 5 -2.016 -12.148 3.548 41 HG22 ILE 5 2HG2 ILE 5 -0.410 -12.298 4.258 42 HG23 ILE 5 3HG2 ILE 5 -1.815 -12.934 5.113 43 HD11 ILE 5 3HD1 ILE 5 -1.958 -16.693 4.315 44 HD12 ILE 5 1HD1 ILE 5 -3.640 -16.234 4.582 45 HD13 ILE 5 2HD1 ILE 5 -2.349 -15.394 5.442 46 H PHE 6 H PHE 6 -3.160 -13.969 1.734 47 HA PHE 6 HA PHE 6 -3.337 -11.916 -0.301 48 HB2 PHE 6 2HB PHE 6 -4.911 -13.514 -0.768 49 HB3 PHE 6 1HB PHE 6 -5.146 -13.928 0.931 50 HD1 PHE 6 1HD PHE 6 -6.599 -12.544 2.378 51 HD2 PHE 6 2HD PHE 6 -6.185 -11.744 -1.822 52 HE1 PHE 6 1HE PHE 6 -8.618 -11.105 2.454 53 HE2 PHE 6 2HE PHE 6 -8.205 -10.306 -1.747 54 HZ PHE 6 HZ PHE 6 -9.422 -9.986 0.391 55 H ARG 7 H ARG 7 -3.647 -12.152 3.133 56 HA ARG 7 HA ARG 7 -5.405 -10.359 4.013 57 HB2 ARG 7 2HB ARG 7 -3.607 -11.438 5.392 58 HB3 ARG 7 1HB ARG 7 -2.507 -10.172 4.853 59 HG2 ARG 7 2HG ARG 7 -3.366 -9.382 6.920 60 HG3 ARG 7 1HG ARG 7 -4.277 -8.507 5.690 61 HD2 ARG 7 2HD ARG 7 -6.197 -9.348 6.497 62 HD3 ARG 7 1HD ARG 7 -5.617 -10.983 6.192 63 HE ARG 7 HE ARG 7 -5.474 -11.150 8.489 64 HH11 ARG 7 1HH2 ARG 7 -4.699 -7.938 7.466 65 HH12 ARG 7 2HH2 ARG 7 -4.334 -7.369 9.061 66 HH21 ARG 7 1HH1 ARG 7 -4.997 -10.413 10.585 67 HH22 ARG 7 2HH1 ARG 7 -4.502 -8.771 10.827 68 2HA UVR 8 2HA UVR 8 -2.289 -10.614 2.011 69 1HA UVR 8 1HA UVR 8 -1.379 -9.898 3.348 70 1HB UVR 8 1HB UVR 8 -1.644 -6.963 2.101 71 2HB UVR 8 2HB UVR 8 -3.307 -6.523 2.504 72 1HG UVR 8 1HG UVR 8 -2.815 -6.349 4.728 73 2HG UVR 8 2HG UVR 8 -1.938 -7.898 4.790 74 1HD UVR 8 1HD UVR 8 0.113 -6.893 4.540 75 2HD UVR 8 2HD UVR 8 -0.436 -5.708 3.331 76 1HE UVR 8 1HE UVR 8 -0.620 -5.587 6.399 77 2HE UVR 8 2HE UVR 8 0.169 -4.407 5.310 78 2HZ UVR 8 2HZ UVR 8 -2.244 -4.142 4.405 79 1HZ UVR 8 1HZ UVR 8 -2.720 -4.873 5.789 80 H ILE 9 H ILE 9 -1.943 -8.357 0.263 81 HA ILE 9 HA ILE 9 0.490 -9.109 -1.019 82 HB ILE 9 HB ILE 9 -1.607 -7.081 -1.546 83 HG12 ILE 9 2HG1 ILE 9 -1.494 -8.394 -3.786 84 HG13 ILE 9 1HG1 ILE 9 -0.540 -9.562 -2.874 85 HG21 ILE 9 1HG2 ILE 9 -0.298 -6.491 -3.633 86 HG22 ILE 9 2HG2 ILE 9 1.086 -7.291 -2.894 87 HG23 ILE 9 3HG2 ILE 9 0.381 -5.866 -2.130 88 HD11 ILE 9 3HD1 ILE 9 -2.444 -9.532 -1.151 89 HD12 ILE 9 1HD1 ILE 9 -2.787 -10.321 -2.690 90 HD13 ILE 9 2HD1 ILE 9 -3.392 -8.693 -2.379 91 H VAL 10 H VAL 10 2.471 -8.186 -1.019 92 HA VAL 10 HA VAL 10 2.880 -5.923 0.821 93 HB VAL 10 HB VAL 10 5.077 -7.591 -0.376 94 HG11 VAL 10 1HG1 VAL 10 5.265 -6.825 2.418 95 HG12 VAL 10 2HG1 VAL 10 4.942 -5.418 1.404 96 HG13 VAL 10 3HG1 VAL 10 6.348 -6.431 1.081 97 HG21 VAL 10 3HG2 VAL 10 3.049 -8.348 1.684 98 HG22 VAL 10 1HG2 VAL 10 4.726 -8.804 1.986 99 HG23 VAL 10 2HG2 VAL 10 3.908 -9.368 0.529 100 H HIS 11 H HIS 11 2.515 -6.526 -2.422 101 HA HIS 11 HA HIS 11 4.526 -4.846 -3.539 102 HB2 HIS 11 2HB HIS 11 2.416 -6.507 -4.502 103 HB3 HIS 11 1HB HIS 11 2.239 -4.914 -5.236 104 HD2 HIS 11 2HD HIS 11 3.637 -7.763 -6.707 105 HE1 HIS 11 1HE HIS 11 6.949 -5.161 -6.992 106 HE2 HIS 11 2HE HIS 11 5.939 -7.323 -7.859 107 H VAL 12 H VAL 12 1.174 -4.175 -4.138 108 HA VAL 12 HA VAL 12 1.397 -1.426 -4.310 109 HB VAL 12 HB VAL 12 -1.070 -1.384 -3.853 110 HG11 VAL 12 1HG1 VAL 12 0.380 -2.829 -5.916 111 HG12 VAL 12 2HG1 VAL 12 -1.037 -1.791 -6.070 112 HG13 VAL 12 3HG1 VAL 12 -1.235 -3.499 -5.684 113 HG21 VAL 12 3HG2 VAL 12 -0.770 -3.424 -2.231 114 HG22 VAL 12 1HG2 VAL 12 -0.913 -4.385 -3.703 115 HG23 VAL 12 2HG2 VAL 12 -2.230 -3.320 -3.215 116 H GLY 13 H GLY 13 1.847 -3.285 -1.587 117 HA2 GLY 13 2HA GLY 13 0.913 -1.259 0.317 118 HA3 GLY 13 1HA GLY 13 1.544 -2.855 0.716 119 H LYS 14 H LYS 14 3.917 -3.077 -0.289 120 HA LYS 14 HA LYS 14 5.652 -1.648 1.301 121 HB2 LYS 14 2HB LYS 14 6.329 -3.683 0.177 122 HB3 LYS 14 1HB LYS 14 6.123 -2.917 -1.398 123 HG2 LYS 14 2HG LYS 14 8.169 -1.973 -1.299 124 HG3 LYS 14 1HG LYS 14 7.867 -1.347 0.322 125 HD2 LYS 14 2HD LYS 14 9.694 -2.859 0.562 126 HD3 LYS 14 1HD LYS 14 8.283 -3.732 1.159 127 HE2 LYS 14 2HE LYS 14 9.711 -5.104 -0.378 128 HE3 LYS 14 1HE LYS 14 8.055 -4.912 -0.956 129 HZ1 LYS 14 3HZ LYS 14 9.819 -4.537 -2.659 130 HZ2 LYS 14 1HZ LYS 14 10.290 -3.154 -1.796 131 HZ3 LYS 14 2HZ LYS 14 8.733 -3.244 -2.470 132 H THR 15 H THR 15 4.363 -0.870 -1.854 133 HA THR 15 HA THR 15 6.019 1.109 -2.761 134 HB THR 15 HB THR 15 3.048 0.760 -2.887 135 HG1 THR 15 1HG THR 15 3.907 -0.426 -4.411 136 HG21 THR 15 3HG2 THR 15 4.666 3.111 -3.884 137 HG22 THR 15 1HG2 THR 15 3.234 3.145 -2.854 138 HG23 THR 15 2HG2 THR 15 3.089 2.687 -4.551 139 H ILE 16 H ILE 16 3.649 1.257 -0.232 140 HA ILE 16 HA ILE 16 3.760 4.049 0.198 141 HB ILE 16 HB ILE 16 2.301 1.847 1.229 142 HG12 ILE 16 2HG1 ILE 16 0.895 3.703 2.182 143 HG13 ILE 16 1HG1 ILE 16 2.154 4.838 1.697 144 HG21 ILE 16 1HG2 ILE 16 3.518 3.553 3.421 145 HG22 ILE 16 2HG2 ILE 16 3.947 1.871 3.108 146 HG23 ILE 16 3HG2 ILE 16 2.312 2.283 3.628 147 HD11 ILE 16 3HD1 ILE 16 1.549 3.124 -0.527 148 HD12 ILE 16 1HD1 ILE 16 1.354 4.872 -0.403 149 HD13 ILE 16 2HD1 ILE 16 0.046 3.802 0.099 150 H HIS 17 H HIS 17 5.429 1.304 1.519 151 HA HIS 17 HA HIS 17 6.797 2.551 3.601 152 HB2 HIS 17 2HB HIS 17 6.929 0.027 2.163 153 HB3 HIS 17 1HB HIS 17 8.519 0.591 2.664 154 HD2 HIS 17 2HD HIS 17 8.056 1.706 5.613 155 HE1 HIS 17 1HE HIS 17 5.867 -1.813 6.415 156 HE2 HIS 17 2HE HIS 17 7.070 0.158 7.470 157 H ARG 18 H ARG 18 7.570 2.136 0.229 158 HA ARG 18 HA ARG 18 10.168 3.141 0.235 159 HB2 ARG 18 2HB ARG 18 8.035 3.056 -1.875 160 HB3 ARG 18 1HB ARG 18 9.637 3.722 -2.196 161 HG2 ARG 18 2HG ARG 18 10.133 1.286 -0.901 162 HG3 ARG 18 1HG ARG 18 8.805 0.939 -2.009 163 HD2 ARG 18 2HD ARG 18 10.883 0.593 -3.199 164 HD3 ARG 18 1HD ARG 18 10.119 2.047 -3.835 165 HE ARG 18 HE ARG 18 11.843 2.837 -1.772 166 HH11 ARG 18 1HH2 ARG 18 11.940 1.336 -4.887 167 HH12 ARG 18 2HH2 ARG 18 13.517 1.935 -5.280 168 HH21 ARG 18 1HH1 ARG 18 13.913 3.627 -2.279 169 HH22 ARG 18 2HH1 ARG 18 14.634 3.231 -3.804 170 H LEU 19 H LEU 19 7.106 4.772 -0.322 171 HA LEU 19 HA LEU 19 7.857 7.309 -0.921 172 HB2 LEU 19 2HB LEU 19 5.615 6.172 0.638 173 HB3 LEU 19 1HB LEU 19 5.912 7.897 0.851 174 HG LEU 19 HG LEU 19 4.315 7.251 -1.044 175 HD11 LEU 19 1HD1 LEU 19 6.034 8.735 -2.645 176 HD12 LEU 19 2HD1 LEU 19 6.557 9.132 -1.008 177 HD13 LEU 19 3HD1 LEU 19 4.880 9.396 -1.486 178 HD21 LEU 19 3HD2 LEU 19 6.190 5.422 -1.691 179 HD22 LEU 19 1HD2 LEU 19 6.725 6.749 -2.723 180 HD23 LEU 19 2HD2 LEU 19 5.089 6.110 -2.885 181 H VAL 20 H VAL 20 7.635 5.981 2.318 182 HA VAL 20 HA VAL 20 8.645 8.232 3.667 183 HB VAL 20 HB VAL 20 8.210 7.022 5.498 184 HG11 VAL 20 1HG1 VAL 20 6.635 5.239 5.174 185 HG12 VAL 20 2HG1 VAL 20 7.295 4.880 3.578 186 HG13 VAL 20 3HG1 VAL 20 6.407 6.379 3.849 187 HG21 VAL 20 3HG2 VAL 20 8.973 4.574 5.703 188 HG22 VAL 20 1HG2 VAL 20 10.242 5.794 5.599 189 HG23 VAL 20 2HG2 VAL 20 9.819 4.838 4.179 190 H THR 21 H THR 21 10.126 6.119 1.601 191 HA THR 21 HA THR 21 12.517 5.317 2.461 192 HB THR 21 HB THR 21 11.865 6.782 -0.081 193 HG1 THR 21 1HG THR 21 12.687 4.117 0.382 194 HG21 THR 21 3HG2 THR 21 14.191 7.271 0.287 195 HG22 THR 21 1HG2 THR 21 14.111 5.956 -0.885 196 HG23 THR 21 2HG2 THR 21 14.514 5.613 0.798 197 H GLY 22 H GLY 22 11.461 8.563 2.471 198 HA2 GLY 22 2HA GLY 22 13.607 10.191 2.324 199 HA3 GLY 22 1HA GLY 22 12.394 10.382 3.586