*HEADER LIPID TRANSPORT 14-AUG-08 SMS20034 *TITLE SOLUTION NMR STRUCTURE OF 4F ASSOCIATED WITH DMPC DISC *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: 4F; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT; *SOURCE 4 ORGANISM_TAXID: 32630; *SOURCE 5 OTHER_DETAILS: CHEMICAL SYNTHESIS *KEYWDS AMPHIPATHIC HELIX, CLASS A HELIX, 4F, LIPID TRANSPORT *EXPDTA SOLUTION NMR *NUMMDL 71 *AUTHOR V.K.MISHRA set message=off echo=off end !CaH(i)-NH(i+1) assign (resid 2 and name HA )(resid 3 and name HN ) 4.0 2.0 0.0 assign (resid 3 and name HA )(resid 4 and name HN ) 4.0 2.0 0.0 assign (resid 4 and name HA )(resid 5 and name HN ) 4.0 2.0 0.0 assign (resid 5 and name HA )(resid 6 and name HN ) 4.0 2.0 0.0 assign (resid 6 and name HA )(resid 7 and name HN ) 4.0 2.0 0.0 assign (resid 7 and name HA )(resid 8 and name HN ) 4.0 2.0 0.0 assign (resid 8 and name HA )(resid 9 and name HN ) 4.0 2.0 0.0 assign (resid 9 and name HA )(resid 10 and name HN ) 4.0 2.0 0.0 assign (resid 10 and name HA )(resid 11 and name HN ) 4.0 2.0 0.0 assign (resid 11 and name HA )(resid 12 and name HN ) 4.0 2.0 0.0 assign (resid 12 and name HA )(resid 13 and name HN ) 4.0 2.0 0.0 assign (resid 13 and name HA )(resid 14 and name HN ) 4.0 2.0 0.0 assign (resid 14 and name HA )(resid 15 and name HN ) 4.0 2.0 0.0 assign (resid 15 and name HA )(resid 16 and name HN ) 4.0 2.0 0.0 assign (resid 16 and name HA )(resid 17 and name HN ) 4.0 2.0 0.0 assign (resid 17 and name HA )(resid 18 and name HN ) 4.0 2.0 0.0 assign (resid 18 and name HA )(resid 19 and name HN ) 4.0 2.0 0.0 !NH(i)-NH(i+1) assign (resid 2 and name HN )(resid 3 and name HN ) 2.5 0.5 0.0 assign (resid 3 and name HN )(resid 4 and name HN ) 2.5 0.5 0.0 assign (resid 4 and name HN )(resid 5 and name HN ) 2.5 0.5 0.0 assign (resid 5 and name HN )(resid 6 and name HN ) 3.0 1.0 0.0 assign (resid 6 and name HN )(resid 7 and name HN ) 2.5 0.5 0.0 assign (resid 7 and name HN )(resid 8 and name HN ) 2.5 0.5 0.0 assign (resid 8 and name HN )(resid 9 and name HN ) 3.0 1.0 0.0 assign (resid 9 and name HN )(resid 10 and name HN ) 3.0 1.0 0.0 assign (resid 10 and name HN )(resid 11 and name HN ) 3.0 1.0 0.0 assign (resid 11 and name HN )(resid 12 and name HN ) 3.0 1.0 0.0 assign (resid 12 and name HN )(resid 13 and name HN ) 3.0 1.0 0.0 assign (resid 13 and name HN )(resid 14 and name HN ) 3.0 1.0 0.0 assign (resid 14 and name HN )(resid 15 and name HN ) 2.5 0.5 0.0 assign (resid 15 and name HN )(resid 16 and name HN ) 2.5 0.5 0.0 assign (resid 16 and name HN )(resid 17 and name HN ) 3.0 1.0 0.0 assign (resid 17 and name HN )(resid 18 and name HN ) 3.0 1.0 0.0 assign (resid 18 and name HN )(resid 19 and name HN ) 4.0 2.0 0.0 !NH(i)-NH(i+2) assign (resid 2 and name HN )(resid 4 and name HN ) 4.0 2.0 0.0 assign (resid 4 and name HN )(resid 6 and name HN ) 4.0 2.0 0.0 assign (resid 7 and name HN )(resid 9 and name HN ) 4.0 2.0 0.0 assign (resid 14 and name HN )(resid 16 and name HN ) 4.0 2.0 0.0 !CaH(i)-NH(i+2) assign (resid 2 and name HA )(resid 4 and name HN ) 4.0 2.0 0.0 assign (resid 7 and name HA )(resid 9 and name HN ) 4.0 2.0 0.0 !assign (resid 8 and name HA )(resid 10 and name HN ) 4.0 2.0 0.0 assign (resid 11 and name HA )(resid 13 and name HN ) 4.0 2.0 0.0 assign (resid 12 and name HA )(resid 14 and name HN ) 4.0 2.0 0.0 assign (resid 13 and name HA )(resid 15 and name HN ) 4.0 2.0 0.0 assign (resid 14 and name HA )(resid 16 and name HN ) 4.0 2.0 0.0 assign (resid 15 and name HA )(resid 17 and name HN ) 4.0 2.0 0.0 assign (resid 17 and name HA )(resid 19 and name HN ) 4.0 2.0 0.0 !CaH(i)-NH(i+3) assign (resid 2 and name HA )(resid 5 and name HN ) 3.5 1.5 0.0 assign (resid 3 and name HA )(resid 6 and name HN ) 3.5 1.5 0.0 assign (resid 5 and name HA )(resid 8 and name HN ) 3.5 1.5 0.0 assign (resid 6 and name HA )(resid 9 and name HN ) 3.5 1.5 0.0 assign (resid 7 and name HA )(resid 10 and name HN ) 3.5 1.5 0.0 assign (resid 8 and name HA )(resid 11 and name HN ) 3.5 1.5 0.0 assign (resid 12 and name HA )(resid 15 and name HN ) 3.5 1.5 0.0 assign (resid 13 and name HA )(resid 16 and name HN ) 3.5 1.5 0.0 assign (resid 14 and name HA )(resid 17 and name HN ) 3.5 1.5 0.0 assign (resid 15 and name HA )(resid 18 and name HN ) 3.5 1.5 0.0 assign (resid 16 and name HA )(resid 19 and name HN ) 3.5 1.5 0.0 !CaH(i)-NH(i+4) assign (resid 5 and name HA )(resid 9 and name HN ) 4.0 2.0 0.0 assign (resid 6 and name HA )(resid 10 and name HN ) 4.0 2.0 0.0 assign (resid 7 and name HA )(resid 11 and name HN ) 4.0 2.0 0.0 assign (resid 12 and name HA )(resid 16 and name HN ) 4.0 2.0 0.0 assign (resid 15 and name HA )(resid 19 and name HN ) 4.0 2.0 0.0 ! CbH(i)-NH(i+1) assign (resid 2 and name HB# )(resid 3 and name HN ) 4.0 2.0 0.0 !assign (resid 3 and name HB# )(resid 4 and name HN ) 4.0 2.0 0.0 assign (resid 4 and name HB# )(resid 5 and name HN ) 3.5 1.5 0.0 assign (resid 5 and name HB# )(resid 6 and name HN ) 4.0 2.0 0.0 !assign (resid 6 and name HB# )(resid 7 and name HN ) 3.5 1.5 0.0 assign (resid 7 and name HB# )(resid 8 and name HN ) 4.0 2.0 0.0 !assign (resid 8 and name HB# )(resid 9 and name HN ) 4.0 2.0 0.0 assign (resid 9 and name HB# )(resid 10 and name HN ) 4.0 2.0 0.0 assign (resid 10 and name HB# )(resid 11 and name HN ) 3.5 1.5 0.0 assign (resid 11 and name HB# )(resid 12 and name HN ) 3.5 1.5 0.0 assign (resid 12 and name HB# )(resid 13 and name HN ) 3.5 1.5 0.0 !assign (resid 13 and name HB# )(resid 14 and name HN ) 3.5 1.5 0.0 assign (resid 14 and name HB# )(resid 15 and name HN ) 4.0 2.0 0.0 !assign (resid 15 and name HB# )(resid 16 and name HN ) 4.0 2.0 0.0 assign (resid 16 and name HB# )(resid 17 and name HN ) 4.0 2.0 0.0 assign (resid 17 and name HB# )(resid 18 and name HN ) 4.0 2.0 0.0 assign (resid 18 and name HB# )(resid 19 and name HN ) 3.5 1.5 0.0 !CaH(i)-CbH(i+3) assign (resid 2 and name HA )(resid 5 and name HB# ) 5.0 3.0 0.0 assign (resid 3 and name HA )(resid 6 and name HB# ) 5.0 3.0 0.0 assign (resid 4 and name HA )(resid 7 and name HB# ) 5.0 3.0 0.0 assign (resid 5 and name HA )(resid 8 and name HB# ) 5.0 3.0 0.0 assign (resid 6 and name HA )(resid 9 and name HB# ) 5.0 3.0 0.0 assign (resid 7 and name HA )(resid 10 and name HB# ) 5.0 3.0 0.0 assign (resid 8 and name HA )(resid 11 and name HB# ) 5.0 3.0 0.0 assign (resid 9 and name HA )(resid 12 and name HB# ) 5.0 3.0 0.0 assign (resid 10 and name HA )(resid 13 and name HB# ) 5.0 3.0 0.0 assign (resid 11 and name HA )(resid 14 and name HB# ) 5.0 3.0 0.0 assign (resid 12 and name HA )(resid 15 and name HB# ) 5.0 3.0 0.0 assign (resid 13 and name HA )(resid 16 and name HB# ) 5.0 3.0 0.0 assign (resid 14 and name HA )(resid 17 and name HB# ) 5.0 3.0 0.0 assign (resid 15 and name HA )(resid 18 and name HB# ) 5.0 3.0 0.0 assign (resid 16 and name HA )(resid 19 and name HB# ) 5.0 3.0 0.0 !Other NOEs assign (resid 1 and name HA# )(resid 2 and name HN ) 6.0 4.0 0.0 assign (resid 1 and name HA# )(resid 2 and name HA ) 6.0 4.0 0.0 assign (resid 1 and name HA# )(resid 2 and name HB# ) 7.0 5.0 0.0 assign (resid 1 and name HA# )(resid 3 and name HE1 ) 6.0 4.0 0.0 assign (resid 1 and name HA# )(resid 3 and name HD1 ) 6.0 4.0 0.0 assign (resid 1 and name HA# )(resid 3 and name HZ2 ) 6.0 4.0 0.0 assign (resid 1 and name HA# )(resid 3 and name HN ) 6.0 4.0 0.0 assign (resid 1 and name HA# )(resid 3 and name HA ) 6.0 4.0 0.0 assign (resid 1 and name HA# )(resid 3 and name HB# ) 7.0 5.0 0.0 assign (resid 1 and name HA# )(resid 4 and name HN ) 6.0 4.0 0.0 assign (resid 1 and name HA# )(resid 4 and name HA ) 6.0 4.0 0.0 assign (resid 1 and name HA# )(resid 4 and name HB# ) 7.0 5.0 0.0 assign (resid 2 and name HN )(resid 3 and name HE1 ) 5.0 3.0 0.0 assign (resid 2 and name HN )(resid 6 and name HB# ) 6.0 4.0 0.0 assign (resid 2 and name HA )(resid 6 and name HB# ) 6.0 4.0 0.0 assign (resid 3 and name HN )(resid 6 and name HB# ) 6.0 4.0 0.0 assign (resid 3 and name HA )(resid 6 and name HB# ) 6.0 4.0 0.0 assign (resid 3 and name HB# )(resid 6 and name HB# ) 7.0 5.0 0.0 assign (resid 3 and name HE1 )(resid 6 and name HN ) 6.0 4.0 0.0 assign (resid 3 and name HE1 )(resid 7 and name HD# ) 7.0 4.0 0.0 assign (resid 3 and name HE1 )(resid 7 and name HE# ) 7.0 4.0 0.0 assign (resid 7 and name HN )(resid 11 and name HG# ) 7.4 5.4 0.0 assign (resid 7 and name HD# )(resid 11 and name HG# ) 8.4 6.4 0.0 assign (resid 7 and name HE# )(resid 11 and name HG# ) 8.4 6.4 0.0 assign (resid 8 and name HN )(resid 11 and name HG# ) 7.4 5.4 0.0 assign (resid 8 and name HA )(resid 11 and name HG# ) 7.4 5.4 0.0 assign (resid 8 and name HD# )(resid 12 and name HB# ) 7.0 5.0 0.0 assign (resid 8 and name HE# )(resid 12 and name HB# ) 7.0 5.0 0.0 assign (resid 8 and name HD# )(resid 11 and name HG# ) 8.4 6.4 0.0 assign (resid 8 and name HE# )(resid 11 and name HG# ) 8.4 6.4 0.0 assign (resid 9 and name HN )(resid 12 and name HB# ) 6.0 4.0 0.0 assign (resid 10 and name HN )(resid 11 and name HG# ) 7.4 5.4 0.0 assign (resid 12 and name HN )(resid 11 and name HG# ) 7.4 5.4 0.0 assign (resid 12 and name HA )(resid 11 and name HG# ) 7.4 5.4 0.0 assign (resid 14 and name HN )(resid 18 and name HB# ) 6.0 4.0 0.0 assign (resid 15 and name HN )(resid 18 and name HB# ) 6.0 4.0 0.0 assign (resid 15 and name HN )(resid 11 and name HG# ) 7.4 5.4 0.0 assign (resid 19 and name HD# )(resid 18 and name HB# ) 7.0 5.0 0.0 assign (resid 19 and name HE# )(resid 18 and name HB# ) 7.0 5.0 0.0 !Hbonds assign (resid 1 and name O )(resid 5 and name HN ) 2.2 0.2 0.0 assign (resid 2 and name O )(resid 6 and name HN ) 2.2 0.2 0.0 assign (resid 3 and name O )(resid 7 and name HN ) 2.5 0.2 0.0 assign (resid 4 and name O )(resid 8 and name HN ) 2.4 0.2 0.0 assign (resid 5 and name O )(resid 9 and name HN ) 2.4 0.2 0.0 assign (resid 6 and name O )(resid 10 and name HN ) 2.5 0.2 0.0 assign (resid 7 and name O )(resid 11 and name HN ) 2.1 0.2 0.0 assign (resid 8 and name O )(resid 12 and name HN ) 2.4 0.2 0.0 assign (resid 9 and name O )(resid 13 and name HN ) 2.4 0.2 0.0 assign (resid 10 and name O )(resid 14 and name HN ) 2.4 0.2 0.0 assign (resid 11 and name O )(resid 15 and name HN ) 2.1 0.2 0.0 assign (resid 12 and name O )(resid 16 and name HN ) 2.4 0.2 0.0 assign (resid 13 and name O )(resid 17 and name HN ) 2.3 0.2 0.0 assign (resid 14 and name O )(resid 18 and name HN ) 2.1 0.2 0.0 assign (resid 15 and name O )(resid 19 and name HN ) 2.4 0.2 0.0 !Intraresidue NOEs assign (resid 2 and name HN )(resid 2 and name HA ) 2.8 0.8 0.0 assign (resid 2 and name HN )(resid 2 and name HB# ) 3.9 1.9 0.0 assign (resid 2 and name HA )(resid 2 and name HB# ) 2.6 0.6 0.0 assign (resid 3 and name HN )(resid 3 and name HE1 ) 5.0 3.0 0.0 assign (resid 3 and name HN )(resid 3 and name HD1 ) 6.2 4.2 0.0 assign (resid 3 and name HN )(resid 3 and name HE3 ) 6.4 4.4 0.0 assign (resid 3 and name HE1 )(resid 3 and name HA ) 6.0 4.0 0.0 assign (resid 3 and name HE1 )(resid 3 and name HB# ) 6.0 4.0 0.0 assign (resid 3 and name HN )(resid 3 and name HA ) 2.8 0.8 0.0 assign (resid 3 and name HN )(resid 3 and name HB# ) 3.9 1.9 0.0 assign (resid 3 and name HD1 )(resid 3 and name HA ) 4.9 2.9 0.0 assign (resid 3 and name HD1 )(resid 3 and name HB# ) 4.0 2.0 0.0 assign (resid 3 and name HE3 )(resid 3 and name HA ) 5.1 3.1 0.0 assign (resid 3 and name HE3 )(resid 3 and name HB# ) 4.0 2.0 0.0 assign (resid 3 and name HZ3 )(resid 3 and name HA ) 7.4 5.4 0.0 assign (resid 3 and name HZ3 )(resid 3 and name HB# ) 6.0 4.0 0.0 assign (resid 3 and name HA )(resid 3 and name HB# ) 2.6 0.6 0.0 assign (resid 4 and name HN )(resid 4 and name HA ) 2.8 0.8 0.0 assign (resid 4 and name HN )(resid 4 and name HB# ) 3.9 1.9 0.0 assign (resid 4 and name HA )(resid 4 and name HB# ) 2.6 0.6 0.0 assign (resid 5 and name HN )(resid 5 and name HA ) 2.8 0.8 0.0 assign (resid 5 and name HN )(resid 5 and name HB# ) 3.9 1.9 0.0 assign (resid 5 and name HA )(resid 5 and name HB# ) 2.6 0.6 0.0 assign (resid 6 and name HN )(resid 6 and name HA ) 2.8 0.8 0.0 assign (resid 6 and name HN )(resid 6 and name HB# ) 3.9 1.9 0.0 assign (resid 6 and name HA )(resid 6 and name HB# ) 2.3 0.3 0.0 assign (resid 7 and name HN )(resid 7 and name HD# ) 5.2 3.2 0.0 assign (resid 7 and name HN )(resid 7 and name HA ) 2.8 0.8 0.0 assign (resid 7 and name HN )(resid 7 and name HB# ) 3.9 1.9 0.0 assign (resid 7 and name HA )(resid 7 and name HB# ) 2.6 0.6 0.0 assign (resid 7 and name HE# )(resid 7 and name HA ) 6.3 4.3 0.0 assign (resid 7 and name HD# )(resid 7 and name HA ) 4.1 2.1 0.0 assign (resid 7 and name HD# )(resid 7 and name HB# ) 3.0 1.0 0.0 assign (resid 8 and name HN )(resid 8 and name HD# ) 5.2 3.2 0.0 assign (resid 8 and name HN )(resid 8 and name HE# ) 7.4 5.4 0.0 assign (resid 8 and name HN )(resid 8 and name HA ) 2.8 0.8 0.0 assign (resid 8 and name HN )(resid 8 and name HB# ) 3.9 1.9 0.0 assign (resid 8 and name HA )(resid 8 and name HB# ) 2.6 0.6 0.0 assign (resid 8 and name HD# )(resid 8 and name HA ) 4.1 2.1 0.0 assign (resid 8 and name HD# )(resid 8 and name HB# ) 3.0 1.0 0.0 assign (resid 8 and name HE# )(resid 8 and name HA ) 6.3 4.3 0.0 assign (resid 8 and name HE# )(resid 8 and name HB# ) 7.4 5.4 0.0 assign (resid 9 and name HN )(resid 9 and name HA ) 2.8 0.8 0.0 assign (resid 9 and name HN )(resid 9 and name HB# ) 3.9 1.9 0.0 assign (resid 9 and name HA )(resid 9 and name HB# ) 2.6 0.6 0.0 assign (resid 10 and name HN )(resid 10 and name HA ) 2.8 0.8 0.0 assign (resid 10 and name HN )(resid 10 and name HB# ) 3.9 1.9 0.0 assign (resid 10 and name HA )(resid 10 and name HB# ) 2.6 0.6 0.0 assign (resid 11 and name HN )(resid 11 and name HA ) 2.8 0.8 0.0 assign (resid 11 and name HN )(resid 11 and name HB ) 3.9 1.9 0.0 assign (resid 11 and name HA )(resid 11 and name HB ) 2.6 0.6 0.0 assign (resid 12 and name HA )(resid 12 and name HB# ) 2.3 0.3 0.0 assign (resid 12 and name HN )(resid 12 and name HB# ) 3.9 1.9 0.0 assign (resid 12 and name HN )(resid 12 and name HA ) 2.8 0.8 0.0 assign (resid 13 and name HN )(resid 13 and name HA ) 2.8 0.8 0.0 assign (resid 13 and name HN )(resid 13 and name HB# ) 3.9 1.9 0.0 assign (resid 13 and name HN )(resid 13 and name HG# ) 5.2 3.2 0.0 assign (resid 13 and name HA )(resid 13 and name HB# ) 2.6 0.6 0.0 assign (resid 14 and name HN )(resid 14 and name HA ) 2.8 0.8 0.0 assign (resid 14 and name HN )(resid 14 and name HB# ) 3.9 1.9 0.0 assign (resid 14 and name HA )(resid 14 and name HB# ) 2.6 0.6 0.0 assign (resid 15 and name HN )(resid 15 and name HA ) 2.8 0.8 0.0 assign (resid 15 and name HN )(resid 15 and name HB# ) 3.9 1.9 0.0 assign (resid 15 and name HA )(resid 15 and name HB# ) 2.6 0.6 0.0 assign (resid 16 and name HN )(resid 16 and name HA ) 2.8 0.8 0.0 assign (resid 16 and name HN )(resid 16 and name HB# ) 3.9 1.9 0.0 assign (resid 16 and name HN )(resid 16 and name HG# ) 5.2 3.2 0.0 assign (resid 16 and name HA )(resid 16 and name HB# ) 2.6 0.6 0.0 assign (resid 17 and name HN )(resid 17 and name HA ) 2.8 0.8 0.0 assign (resid 17 and name HN )(resid 17 and name HB# ) 3.9 1.9 0.0 assign (resid 17 and name HA )(resid 17 and name HB# ) 2.6 0.6 0.0 assign (resid 18 and name HN )(resid 18 and name HA ) 2.8 0.8 0.0 assign (resid 18 and name HN )(resid 18 and name HB# ) 3.9 1.9 0.0 assign (resid 18 and name HA )(resid 18 and name HB# ) 2.6 0.6 0.0 assign (resid 19 and name HN )(resid 19 and name HA ) 2.8 0.8 0.0 assign (resid 19 and name HN )(resid 19 and name HB# ) 3.9 1.9 0.0 assign (resid 19 and name HA )(resid 19 and name HB# ) 2.6 0.6 0.0 assign (resid 19 and name HD# )(resid 19 and name HA ) 4.1 2.1 0.0 assign (resid 19 and name HD# )(resid 19 and name HB# ) 3.0 1.0 0.0 assign (resid 19 and name HZ )(resid 19 and name HA ) 7.1 5.1 0.0 assign (resid 19 and name HZ )(resid 19 and name HB# ) 8.4 6.4 0.0 set message=on echo=on end set message=off echo=off end restraints dihedral reset !! !! Phi restraints: minimum deviation = 40 degrees !! 2 assign (resid 1 and name c ) (resid 2 and name n ) (resid 2 and name ca) (resid 2 and name c ) 1.0 -60.0 40.0 2 !! 3 assign (resid 2 and name c ) (resid 3 and name n ) (resid 3 and name ca) (resid 3 and name c ) 1.0 -60.0 40.0 2 !! 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 40.0 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 40.0 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 40.0 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 40.0 2 !! 8 assign (resid 7 and name c ) (resid 8 and name n ) (resid 8 and name ca) (resid 8 and name c ) 1.0 -60.0 40.0 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 40.0 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 40.0 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 40.0 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 40.0 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 40.0 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 -60.0 40.0 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 40.0 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 -60.0 40.0 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 40.0 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 -60.0 40.0 2 !! Psi restraints: minimum deviation = 40 degrees !! 2 assign (resid 2 and name n ) (resid 2 and name ca ) (resid 2 and name c ) (resid 3 and name n ) 1.0 -40.0 40.0 2 !! 3 assign (resid 3 and name n ) (resid 3 and name ca ) (resid 3 and name c ) (resid 4 and name n ) 1.0 -40.0 40.0 2 !! 4 assign (resid 4 and name n ) (resid 4 and name ca ) (resid 4 and name c ) (resid 5 and name n ) 1.0 -40.0 40.0 2 !! 5 assign (resid 5 and name n ) (resid 5 and name ca ) (resid 5 and name c ) (resid 6 and name n ) 1.0 -40.0 40.0 2 !! 6 assign (resid 6 and name n ) (resid 6 and name ca ) (resid 6 and name c ) (resid 7 and name n ) 1.0 -40.0 40.0 2 !! 7 assign (resid 7 and name n ) (resid 7 and name ca ) (resid 7 and name c ) (resid 8 and name n ) 1.0 -40.0 40.0 2 !! 8 assign (resid 8 and name n ) (resid 8 and name ca ) (resid 8 and name c ) (resid 9 and name n ) 1.0 -40.0 40.0 2 !! 9 assign (resid 9 and name n ) (resid 9 and name ca ) (resid 9 and name c ) (resid 10 and name n ) 1.0 -40.0 40.0 2 !! 10 assign (resid 10 and name n ) (resid 10 and name ca ) (resid 10 and name c ) (resid 11 and name n ) 1.0 -40.0 40.0 2 !! 11 assign (resid 11 and name n ) (resid 11 and name ca ) (resid 11 and name c ) (resid 12 and name n ) 1.0 -40.0 40.0 2 !! 12 assign (resid 12 and name n ) (resid 12 and name ca ) (resid 12 and name c ) (resid 13 and name n ) 1.0 -40.0 40.0 2 !! 13 assign (resid 13 and name n ) (resid 13 and name ca ) (resid 13 and name c ) (resid 14 and name n ) 1.0 -40.0 40.0 2 !! 14 assign (resid 14 and name n ) (resid 14 and name ca ) (resid 14 and name c ) (resid 15 and name n ) 1.0 -40.0 40.0 2 !! 15 assign (resid 15 and name n ) (resid 15 and name ca ) (resid 15 and name c ) (resid 16 and name n ) 1.0 -40.0 40.0 2 !! 16 assign (resid 16 and name n ) (resid 16 and name ca ) (resid 16 and name c ) (resid 17 and name n ) 1.0 -40.0 40.0 2 !! 17 assign (resid 17 and name n ) (resid 17 and name ca ) (resid 17 and name c ) (resid 18 and name n ) 1.0 -40.0 40.0 2 end set message=on echo=on end Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ACE 1 H1 ACE 1 12.946 -0.215 1.476 2 H2 ACE 1 H2 ACE 1 14.163 -0.016 0.214 3 H3 ACE 1 H3 ACE 1 13.641 -1.632 0.687 4 H ASP 2 H ASP 2 13.275 -1.667 -1.767 5 HA ASP 2 HA ASP 2 11.078 -0.222 -2.909 6 HB2 ASP 2 HB2 ASP 2 12.071 -2.999 -3.632 7 HB3 ASP 2 HB3 ASP 2 11.367 -1.796 -4.713 8 H TRP 3 H TRP 3 11.577 -3.193 -1.141 9 HA TRP 3 HA TRP 3 8.956 -4.282 -1.281 10 HB2 TRP 3 HB2 TRP 3 9.817 -5.788 0.338 11 HB3 TRP 3 HB3 TRP 3 11.288 -5.213 -0.458 12 HD1 TRP 3 HD1 TRP 3 11.631 -2.450 0.715 13 HE1 TRP 3 HE1 TRP 3 12.062 -2.012 3.176 14 HE3 TRP 3 HE3 TRP 3 10.040 -6.885 2.660 15 HZ2 TRP 3 HZ2 TRP 3 11.863 -3.396 5.698 16 HZ3 TRP 3 HZ3 TRP 3 10.190 -7.309 5.098 17 HH2 TRP 3 HH2 TRP 3 11.099 -5.572 6.618 18 H PHE 4 H PHE 4 10.216 -1.510 0.250 19 HA PHE 4 HA PHE 4 8.335 -1.407 2.487 20 HB2 PHE 4 HB2 PHE 4 10.749 -0.562 2.402 21 HB3 PHE 4 HB3 PHE 4 10.142 0.754 1.397 22 HD1 PHE 4 HD1 PHE 4 8.364 2.293 2.305 23 HD2 PHE 4 HD2 PHE 4 10.407 -0.577 4.763 24 HE1 PHE 4 HE1 PHE 4 7.621 3.504 4.338 25 HE2 PHE 4 HE2 PHE 4 9.664 0.634 6.795 26 HZ PHE 4 HZ PHE 4 8.271 2.675 6.583 27 H LYS 5 H LYS 5 9.028 0.631 -0.357 28 HA LYS 5 HA LYS 5 6.451 1.958 -0.200 29 HB2 LYS 5 HB2 LYS 5 8.442 1.732 -2.486 30 HB3 LYS 5 HB3 LYS 5 7.215 2.984 -2.288 31 HG2 LYS 5 HG2 LYS 5 8.324 3.674 -0.157 32 HG3 LYS 5 HG3 LYS 5 9.598 2.497 -0.478 33 HD2 LYS 5 HD2 LYS 5 10.111 4.877 -1.218 34 HD3 LYS 5 HD3 LYS 5 10.279 3.646 -2.470 35 HE2 LYS 5 HE2 LYS 5 8.376 4.351 -3.611 36 HE3 LYS 5 HE3 LYS 5 7.626 5.021 -2.149 37 HZ1 LYS 5 HZ1 LYS 5 8.988 6.863 -2.179 38 HZ2 LYS 5 HZ2 LYS 5 8.736 6.620 -3.841 39 HZ3 LYS 5 HZ3 LYS 5 10.185 6.110 -3.115 40 H ALA 6 H ALA 6 7.530 -1.106 -1.134 41 HA ALA 6 HA ALA 6 5.610 -1.508 -3.321 42 HB1 ALA 6 HB1 ALA 6 6.584 -3.866 -3.080 43 HB2 ALA 6 HB2 ALA 6 7.635 -3.169 -1.849 44 HB3 ALA 6 HB3 ALA 6 7.715 -2.583 -3.509 45 H PHE 7 H PHE 7 5.981 -2.497 0.075 46 HA PHE 7 HA PHE 7 3.503 -4.031 0.006 47 HB2 PHE 7 HB2 PHE 7 4.200 -4.784 2.096 48 HB3 PHE 7 HB3 PHE 7 5.746 -4.297 1.412 49 HD1 PHE 7 HD1 PHE 7 6.681 -2.011 1.986 50 HD2 PHE 7 HD2 PHE 7 3.302 -3.701 4.012 51 HE1 PHE 7 HE1 PHE 7 6.995 -0.402 3.844 52 HE2 PHE 7 HE2 PHE 7 3.611 -2.094 5.874 53 HZ PHE 7 HZ PHE 7 5.460 -0.443 5.790 54 H TYR 8 H TYR 8 4.569 -0.831 0.914 55 HA TYR 8 HA TYR 8 2.090 -0.129 2.274 56 HB2 TYR 8 HB2 TYR 8 4.208 0.885 2.922 57 HB3 TYR 8 HB3 TYR 8 4.489 1.430 1.268 58 HD1 TYR 8 HD1 TYR 8 2.141 1.777 4.153 59 HD2 TYR 8 HD2 TYR 8 3.641 3.503 0.516 60 HE1 TYR 8 HE1 TYR 8 0.887 3.864 4.626 61 HE2 TYR 8 HE2 TYR 8 2.387 5.590 0.989 62 HH TYR 8 HH TYR 8 1.010 6.258 4.019 63 H ASP 9 H ASP 9 3.392 -0.071 -0.961 64 HA ASP 9 HA ASP 9 1.487 1.858 -2.023 65 HB2 ASP 9 HB2 ASP 9 3.589 1.604 -3.130 66 HB3 ASP 9 HB3 ASP 9 3.441 -0.153 -3.156 67 H LYS 10 H LYS 10 1.814 -1.675 -1.938 68 HA LYS 10 HA LYS 10 -0.563 -2.245 -3.456 69 HB2 LYS 10 HB2 LYS 10 1.365 -3.690 -1.689 70 HB3 LYS 10 HB3 LYS 10 -0.143 -4.496 -2.124 71 HG2 LYS 10 HG2 LYS 10 0.431 -3.819 -4.556 72 HG3 LYS 10 HG3 LYS 10 2.060 -3.532 -3.944 73 HD2 LYS 10 HD2 LYS 10 2.021 -5.796 -4.741 74 HD3 LYS 10 HD3 LYS 10 1.991 -5.883 -2.980 75 HE2 LYS 10 HE2 LYS 10 0.290 -7.405 -3.698 76 HE3 LYS 10 HE3 LYS 10 -0.595 -5.941 -3.222 77 HZ1 LYS 10 HZ1 LYS 10 -0.938 -7.013 -5.584 78 HZ2 LYS 10 HZ2 LYS 10 0.450 -6.105 -5.954 79 HZ3 LYS 10 HZ3 LYS 10 -0.948 -5.330 -5.376 80 H VAL 11 H VAL 11 0.129 -2.127 0.065 81 HA VAL 11 HA VAL 11 -2.456 -2.952 0.935 82 HB VAL 11 HB VAL 11 -1.740 -1.881 3.057 83 HG11 VAL 11 HG11 VAL 11 -0.735 -3.954 2.954 84 HG12 VAL 11 HG12 VAL 11 0.714 -2.948 2.937 85 HG13 VAL 11 HG13 VAL 11 0.076 -3.600 1.428 86 HG21 VAL 11 HG21 VAL 11 0.439 -0.739 1.285 87 HG22 VAL 11 HG22 VAL 11 0.489 -0.716 3.048 88 HG23 VAL 11 HG23 VAL 11 -0.773 0.167 2.190 89 H ALA 12 H ALA 12 -1.142 0.324 0.362 90 HA ALA 12 HA ALA 12 -3.522 1.739 1.070 91 HB1 ALA 12 HB1 ALA 12 -1.220 2.374 -0.778 92 HB2 ALA 12 HB2 ALA 12 -1.331 2.771 0.937 93 HB3 ALA 12 HB3 ALA 12 -2.403 3.558 -0.222 94 H GLU 13 H GLU 13 -2.579 0.007 -1.801 95 HA GLU 13 HA GLU 13 -4.446 1.269 -3.597 96 HB2 GLU 13 HB2 GLU 13 -2.512 0.002 -4.382 97 HB3 GLU 13 HB3 GLU 13 -3.089 -1.444 -3.553 98 HG2 GLU 13 HG2 GLU 13 -4.890 -1.732 -5.048 99 HG3 GLU 13 HG3 GLU 13 -4.792 -0.068 -5.625 100 H LYS 14 H LYS 14 -4.597 -1.402 -1.310 101 HA LYS 14 HA LYS 14 -7.267 -2.206 -2.140 102 HB2 LYS 14 HB2 LYS 14 -5.814 -3.913 -1.294 103 HB3 LYS 14 HB3 LYS 14 -5.342 -2.918 0.084 104 HG2 LYS 14 HG2 LYS 14 -7.668 -3.037 0.944 105 HG3 LYS 14 HG3 LYS 14 -8.097 -4.086 -0.407 106 HD2 LYS 14 HD2 LYS 14 -5.765 -5.197 0.751 107 HD3 LYS 14 HD3 LYS 14 -6.841 -4.791 2.089 108 HE2 LYS 14 HE2 LYS 14 -8.614 -6.134 1.206 109 HE3 LYS 14 HE3 LYS 14 -7.797 -6.301 -0.361 110 HZ1 LYS 14 HZ1 LYS 14 -5.937 -7.377 0.808 111 HZ2 LYS 14 HZ2 LYS 14 -7.381 -8.259 0.954 112 HZ3 LYS 14 HZ3 LYS 14 -6.821 -7.321 2.254 113 H PHE 15 H PHE 15 -5.712 -0.035 0.078 114 HA PHE 15 HA PHE 15 -7.930 0.339 1.874 115 HB2 PHE 15 HB2 PHE 15 -5.346 0.969 1.932 116 HB3 PHE 15 HB3 PHE 15 -5.947 2.487 1.266 117 HD1 PHE 15 HD1 PHE 15 -8.024 3.535 2.493 118 HD2 PHE 15 HD2 PHE 15 -5.375 0.645 4.248 119 HE1 PHE 15 HE1 PHE 15 -8.757 4.237 4.756 120 HE2 PHE 15 HE2 PHE 15 -6.109 1.347 6.511 121 HZ PHE 15 HZ PHE 15 -7.800 3.143 6.765 122 H LYS 16 H LYS 16 -6.937 1.728 -1.184 123 HA LYS 16 HA LYS 16 -8.961 3.822 -1.164 124 HB2 LYS 16 HB2 LYS 16 -6.835 4.050 -2.376 125 HB3 LYS 16 HB3 LYS 16 -7.208 2.613 -3.329 126 HG2 LYS 16 HG2 LYS 16 -8.283 3.912 -4.817 127 HG3 LYS 16 HG3 LYS 16 -9.438 4.356 -3.559 128 HD2 LYS 16 HD2 LYS 16 -8.295 6.314 -3.011 129 HD3 LYS 16 HD3 LYS 16 -6.763 5.717 -3.650 130 HE2 LYS 16 HE2 LYS 16 -7.418 6.097 -5.900 131 HE3 LYS 16 HE3 LYS 16 -9.132 6.235 -5.461 132 HZ1 LYS 16 HZ1 LYS 16 -6.963 8.073 -4.592 133 HZ2 LYS 16 HZ2 LYS 16 -8.594 8.186 -4.130 134 HZ3 LYS 16 HZ3 LYS 16 -8.149 8.426 -5.752 135 H GLU 17 H GLU 17 -8.654 0.501 -2.189 136 HA GLU 17 HA GLU 17 -11.245 0.579 -3.615 137 HB2 GLU 17 HB2 GLU 17 -9.422 -0.611 -4.678 138 HB3 GLU 17 HB3 GLU 17 -9.090 -1.510 -3.197 139 HG2 GLU 17 HG2 GLU 17 -11.868 -1.801 -4.010 140 HG3 GLU 17 HG3 GLU 17 -10.766 -2.322 -5.285 141 H ALA 18 H ALA 18 -10.022 0.071 -0.523 142 HA ALA 18 HA ALA 18 -12.142 -1.813 0.305 143 HB1 ALA 18 HB1 ALA 18 -9.650 -0.658 1.590 144 HB2 ALA 18 HB2 ALA 18 -9.859 -2.299 0.981 145 HB3 ALA 18 HB3 ALA 18 -10.738 -1.774 2.417 146 H PHE 19 H PHE 19 -11.277 1.522 0.322 147 HA PHE 19 HA PHE 19 -13.725 2.190 1.815 148 HB2 PHE 19 HB2 PHE 19 -10.916 2.916 2.676 149 HB3 PHE 19 HB3 PHE 19 -12.369 3.646 3.359 150 HD1 PHE 19 HD1 PHE 19 -13.898 2.353 4.763 151 HD2 PHE 19 HD2 PHE 19 -10.354 0.576 3.109 152 HE1 PHE 19 HE1 PHE 19 -14.141 0.429 6.309 153 HE2 PHE 19 HE2 PHE 19 -10.597 -1.348 4.655 154 HZ PHE 19 HZ PHE 19 -12.490 -1.421 6.255 155 HN1 NH2 20 HN1 NH2 20 -12.646 4.301 -1.213 156 HN2 NH2 20 HN2 NH2 20 -12.659 2.619 -0.987 Start of MODEL 2 1 H1 ACE 1 H1 ACE 1 13.945 0.065 0.275 2 H2 ACE 1 H2 ACE 1 13.785 -1.686 0.429 3 H3 ACE 1 H3 ACE 1 12.734 -0.621 1.360 4 H ASP 2 H ASP 2 13.227 -2.155 -1.688 5 HA ASP 2 HA ASP 2 11.206 -0.699 -3.158 6 HB2 ASP 2 HB2 ASP 2 13.204 -2.570 -3.663 7 HB3 ASP 2 HB3 ASP 2 11.718 -3.495 -3.872 8 H TRP 3 H TRP 3 11.546 -3.470 -1.103 9 HA TRP 3 HA TRP 3 8.894 -4.528 -1.277 10 HB2 TRP 3 HB2 TRP 3 9.677 -5.706 0.803 11 HB3 TRP 3 HB3 TRP 3 10.880 -5.778 -0.492 12 HD1 TRP 3 HD1 TRP 3 9.964 -3.362 2.363 13 HE1 TRP 3 HE1 TRP 3 12.088 -2.348 3.289 14 HE3 TRP 3 HE3 TRP 3 13.399 -5.747 -0.559 15 HZ2 TRP 3 HZ2 TRP 3 14.945 -2.578 2.946 16 HZ3 TRP 3 HZ3 TRP 3 15.823 -5.351 -0.217 17 HH2 TRP 3 HH2 TRP 3 16.599 -3.771 1.531 18 H PHE 4 H PHE 4 10.356 -1.833 0.322 19 HA PHE 4 HA PHE 4 8.464 -1.562 2.508 20 HB2 PHE 4 HB2 PHE 4 10.803 -0.785 2.583 21 HB3 PHE 4 HB3 PHE 4 10.490 0.301 1.233 22 HD1 PHE 4 HD1 PHE 4 8.782 2.160 1.518 23 HD2 PHE 4 HD2 PHE 4 10.280 -0.156 4.811 24 HE1 PHE 4 HE1 PHE 4 8.023 3.915 3.097 25 HE2 PHE 4 HE2 PHE 4 9.518 1.598 6.391 26 HZ PHE 4 HZ PHE 4 8.392 3.634 5.533 27 H LYS 5 H LYS 5 9.179 0.390 -0.379 28 HA LYS 5 HA LYS 5 6.673 1.826 -0.256 29 HB2 LYS 5 HB2 LYS 5 9.101 2.060 -1.550 30 HB3 LYS 5 HB3 LYS 5 8.016 1.577 -2.855 31 HG2 LYS 5 HG2 LYS 5 6.655 3.464 -2.601 32 HG3 LYS 5 HG3 LYS 5 7.187 3.742 -0.942 33 HD2 LYS 5 HD2 LYS 5 9.395 3.850 -2.861 34 HD3 LYS 5 HD3 LYS 5 8.152 5.059 -3.185 35 HE2 LYS 5 HE2 LYS 5 8.871 6.303 -1.435 36 HE3 LYS 5 HE3 LYS 5 8.655 4.923 -0.338 37 HZ1 LYS 5 HZ1 LYS 5 10.759 4.011 -1.207 38 HZ2 LYS 5 HZ2 LYS 5 10.976 5.498 -0.416 39 HZ3 LYS 5 HZ3 LYS 5 10.986 5.425 -2.114 40 H ALA 6 H ALA 6 7.576 -1.335 -1.072 41 HA ALA 6 HA ALA 6 5.639 -1.790 -3.209 42 HB1 ALA 6 HB1 ALA 6 6.398 -4.215 -2.481 43 HB2 ALA 6 HB2 ALA 6 7.601 -3.309 -1.569 44 HB3 ALA 6 HB3 ALA 6 7.518 -3.139 -3.319 45 H PHE 7 H PHE 7 5.815 -2.496 0.286 46 HA PHE 7 HA PHE 7 3.194 -3.778 0.258 47 HB2 PHE 7 HB2 PHE 7 3.674 -4.269 2.526 48 HB3 PHE 7 HB3 PHE 7 5.252 -4.291 1.748 49 HD1 PHE 7 HD1 PHE 7 2.926 -1.895 3.472 50 HD2 PHE 7 HD2 PHE 7 6.992 -3.055 2.716 51 HE1 PHE 7 HE1 PHE 7 3.716 -0.157 5.051 52 HE2 PHE 7 HE2 PHE 7 7.778 -1.312 4.288 53 HZ PHE 7 HZ PHE 7 6.142 0.136 5.457 54 H TYR 8 H TYR 8 4.588 -0.672 1.177 55 HA TYR 8 HA TYR 8 2.213 0.439 2.361 56 HB2 TYR 8 HB2 TYR 8 4.467 1.301 2.769 57 HB3 TYR 8 HB3 TYR 8 4.667 1.656 1.054 58 HD1 TYR 8 HD1 TYR 8 1.342 2.176 2.388 59 HD2 TYR 8 HD2 TYR 8 5.172 4.033 1.804 60 HE1 TYR 8 HE1 TYR 8 0.314 4.404 2.736 61 HE2 TYR 8 HE2 TYR 8 4.143 6.262 2.152 62 HH TYR 8 HH TYR 8 1.975 7.102 3.450 63 H ASP 9 H ASP 9 3.415 0.063 -0.901 64 HA ASP 9 HA ASP 9 1.649 1.977 -2.163 65 HB2 ASP 9 HB2 ASP 9 3.628 1.403 -3.322 66 HB3 ASP 9 HB3 ASP 9 3.414 -0.318 -3.005 67 H LYS 10 H LYS 10 1.699 -1.605 -2.103 68 HA LYS 10 HA LYS 10 -0.788 -2.077 -3.341 69 HB2 LYS 10 HB2 LYS 10 1.202 -3.459 -1.799 70 HB3 LYS 10 HB3 LYS 10 -0.405 -3.993 -1.303 71 HG2 LYS 10 HG2 LYS 10 0.427 -5.354 -3.183 72 HG3 LYS 10 HG3 LYS 10 -0.992 -4.420 -3.661 73 HD2 LYS 10 HD2 LYS 10 0.394 -2.751 -4.741 74 HD3 LYS 10 HD3 LYS 10 1.862 -3.521 -4.138 75 HE2 LYS 10 HE2 LYS 10 1.813 -4.482 -6.243 76 HE3 LYS 10 HE3 LYS 10 0.753 -5.638 -5.413 77 HZ1 LYS 10 HZ1 LYS 10 -0.970 -4.937 -6.604 78 HZ2 LYS 10 HZ2 LYS 10 0.072 -3.950 -7.511 79 HZ3 LYS 10 HZ3 LYS 10 -0.711 -3.328 -6.138 80 H VAL 11 H VAL 11 -0.133 -1.835 0.182 81 HA VAL 11 HA VAL 11 -2.751 -2.158 1.136 82 HB VAL 11 HB VAL 11 -1.909 -0.833 3.074 83 HG11 VAL 11 HG11 VAL 11 -0.388 -3.014 1.749 84 HG12 VAL 11 HG12 VAL 11 -1.095 -2.956 3.364 85 HG13 VAL 11 HG13 VAL 11 0.450 -2.166 3.049 86 HG21 VAL 11 HG21 VAL 11 0.304 -0.205 1.110 87 HG22 VAL 11 HG22 VAL 11 0.472 0.021 2.849 88 HG23 VAL 11 HG23 VAL 11 -0.735 0.942 1.952 89 H ALA 12 H ALA 12 -1.185 0.915 0.127 90 HA ALA 12 HA ALA 12 -3.359 2.640 0.668 91 HB1 ALA 12 HB1 ALA 12 -1.878 3.226 -1.778 92 HB2 ALA 12 HB2 ALA 12 -0.828 2.767 -0.438 93 HB3 ALA 12 HB3 ALA 12 -1.938 4.128 -0.263 94 H GLU 13 H GLU 13 -2.810 0.407 -1.983 95 HA GLU 13 HA GLU 13 -5.000 1.453 -3.594 96 HB2 GLU 13 HB2 GLU 13 -3.609 -1.230 -3.780 97 HB3 GLU 13 HB3 GLU 13 -4.379 -0.328 -5.085 98 HG2 GLU 13 HG2 GLU 13 -2.483 1.434 -3.984 99 HG3 GLU 13 HG3 GLU 13 -1.667 -0.127 -4.089 100 H LYS 14 H LYS 14 -4.580 -0.831 -1.022 101 HA LYS 14 HA LYS 14 -7.118 -2.176 -1.512 102 HB2 LYS 14 HB2 LYS 14 -4.705 -2.755 -0.254 103 HB3 LYS 14 HB3 LYS 14 -5.842 -2.551 1.078 104 HG2 LYS 14 HG2 LYS 14 -7.391 -4.067 -0.453 105 HG3 LYS 14 HG3 LYS 14 -5.841 -4.583 -1.119 106 HD2 LYS 14 HD2 LYS 14 -5.317 -5.765 0.735 107 HD3 LYS 14 HD3 LYS 14 -5.827 -4.460 1.806 108 HE2 LYS 14 HE2 LYS 14 -7.271 -6.415 2.167 109 HE3 LYS 14 HE3 LYS 14 -8.220 -5.134 1.389 110 HZ1 LYS 14 HZ1 LYS 14 -8.530 -6.435 -0.368 111 HZ2 LYS 14 HZ2 LYS 14 -7.694 -7.694 0.406 112 HZ3 LYS 14 HZ3 LYS 14 -6.856 -6.602 -0.589 113 H PHE 15 H PHE 15 -5.839 0.488 0.290 114 HA PHE 15 HA PHE 15 -8.145 0.627 2.079 115 HB2 PHE 15 HB2 PHE 15 -5.809 1.319 2.684 116 HB3 PHE 15 HB3 PHE 15 -5.937 2.618 1.499 117 HD1 PHE 15 HD1 PHE 15 -8.103 4.133 1.733 118 HD2 PHE 15 HD2 PHE 15 -6.414 1.766 4.894 119 HE1 PHE 15 HE1 PHE 15 -9.249 5.556 3.410 120 HE2 PHE 15 HE2 PHE 15 -7.562 3.189 6.571 121 HZ PHE 15 HZ PHE 15 -8.979 5.084 5.829 122 H LYS 16 H LYS 16 -7.037 1.963 -0.941 123 HA LYS 16 HA LYS 16 -9.163 3.977 -1.060 124 HB2 LYS 16 HB2 LYS 16 -6.801 3.114 -2.640 125 HB3 LYS 16 HB3 LYS 16 -8.093 3.922 -3.526 126 HG2 LYS 16 HG2 LYS 16 -8.004 5.685 -1.621 127 HG3 LYS 16 HG3 LYS 16 -6.427 4.986 -1.252 128 HD2 LYS 16 HD2 LYS 16 -6.219 5.269 -3.949 129 HD3 LYS 16 HD3 LYS 16 -7.265 6.635 -3.565 130 HE2 LYS 16 HE2 LYS 16 -5.043 6.361 -1.664 131 HE3 LYS 16 HE3 LYS 16 -4.495 6.635 -3.327 132 HZ1 LYS 16 HZ1 LYS 16 -5.069 8.753 -3.046 133 HZ2 LYS 16 HZ2 LYS 16 -5.827 8.435 -1.560 134 HZ3 LYS 16 HZ3 LYS 16 -6.691 8.262 -3.011 135 H GLU 17 H GLU 17 -8.630 0.688 -2.015 136 HA GLU 17 HA GLU 17 -11.003 0.727 -3.789 137 HB2 GLU 17 HB2 GLU 17 -8.589 -0.342 -4.168 138 HB3 GLU 17 HB3 GLU 17 -9.332 -1.692 -3.310 139 HG2 GLU 17 HG2 GLU 17 -10.824 -0.398 -5.567 140 HG3 GLU 17 HG3 GLU 17 -9.528 -1.536 -5.934 141 H ALA 18 H ALA 18 -9.633 -1.234 -1.147 142 HA ALA 18 HA ALA 18 -12.081 -2.618 -0.553 143 HB1 ALA 18 HB1 ALA 18 -9.946 -2.104 1.484 144 HB2 ALA 18 HB2 ALA 18 -9.498 -2.975 0.017 145 HB3 ALA 18 HB3 ALA 18 -10.753 -3.619 1.076 146 H PHE 19 H PHE 19 -10.826 0.527 0.257 147 HA PHE 19 HA PHE 19 -13.145 0.953 2.071 148 HB2 PHE 19 HB2 PHE 19 -10.278 1.218 2.485 149 HB3 PHE 19 HB3 PHE 19 -11.148 2.703 2.872 150 HD1 PHE 19 HD1 PHE 19 -10.847 -0.907 3.636 151 HD2 PHE 19 HD2 PHE 19 -12.687 2.821 4.720 152 HE1 PHE 19 HE1 PHE 19 -11.640 -1.915 5.759 153 HE2 PHE 19 HE2 PHE 19 -13.480 1.813 6.841 154 HZ PHE 19 HZ PHE 19 -12.957 -0.555 7.361 155 HN1 NH2 20 HN1 NH2 20 -13.264 3.267 -0.898 156 HN2 NH2 20 HN2 NH2 20 -13.302 1.580 -0.708 Start of MODEL 3 1 H1 ACE 1 H1 ACE 1 14.106 -0.574 0.145 2 H2 ACE 1 H2 ACE 1 13.088 -1.633 1.114 3 H3 ACE 1 H3 ACE 1 12.797 0.102 1.117 4 H ASP 2 H ASP 2 13.198 -2.401 -1.399 5 HA ASP 2 HA ASP 2 11.300 -1.163 -3.173 6 HB2 ASP 2 HB2 ASP 2 13.235 -3.080 -3.362 7 HB3 ASP 2 HB3 ASP 2 11.788 -4.086 -3.286 8 H TRP 3 H TRP 3 11.368 -3.649 -0.737 9 HA TRP 3 HA TRP 3 8.644 -4.508 -0.885 10 HB2 TRP 3 HB2 TRP 3 9.242 -5.487 1.336 11 HB3 TRP 3 HB3 TRP 3 10.498 -5.792 0.127 12 HD1 TRP 3 HD1 TRP 3 9.652 -2.971 2.621 13 HE1 TRP 3 HE1 TRP 3 11.808 -2.051 3.554 14 HE3 TRP 3 HE3 TRP 3 12.992 -6.004 0.238 15 HZ2 TRP 3 HZ2 TRP 3 14.638 -2.578 3.441 16 HZ3 TRP 3 HZ3 TRP 3 15.421 -5.787 0.693 17 HH2 TRP 3 HH2 TRP 3 16.246 -4.078 2.291 18 H PHE 4 H PHE 4 10.239 -1.725 0.395 19 HA PHE 4 HA PHE 4 8.411 -1.068 2.525 20 HB2 PHE 4 HB2 PHE 4 10.899 -0.279 1.556 21 HB3 PHE 4 HB3 PHE 4 9.870 1.128 1.290 22 HD1 PHE 4 HD1 PHE 4 9.947 -1.500 3.968 23 HD2 PHE 4 HD2 PHE 4 10.200 2.680 3.003 24 HE1 PHE 4 HE1 PHE 4 10.080 -0.950 6.383 25 HE2 PHE 4 HE2 PHE 4 10.334 3.228 5.417 26 HZ PHE 4 HZ PHE 4 10.275 1.414 7.108 27 H LYS 5 H LYS 5 9.052 0.471 -0.598 28 HA LYS 5 HA LYS 5 6.512 1.879 -0.567 29 HB2 LYS 5 HB2 LYS 5 8.834 2.365 -1.729 30 HB3 LYS 5 HB3 LYS 5 8.156 1.371 -3.020 31 HG2 LYS 5 HG2 LYS 5 6.074 3.094 -2.322 32 HG3 LYS 5 HG3 LYS 5 7.515 4.113 -2.275 33 HD2 LYS 5 HD2 LYS 5 7.065 4.271 -4.525 34 HD3 LYS 5 HD3 LYS 5 8.027 2.792 -4.554 35 HE2 LYS 5 HE2 LYS 5 5.889 1.472 -4.323 36 HE3 LYS 5 HE3 LYS 5 4.997 2.993 -4.523 37 HZ1 LYS 5 HZ1 LYS 5 7.062 2.792 -6.456 38 HZ2 LYS 5 HZ2 LYS 5 5.390 2.965 -6.697 39 HZ3 LYS 5 HZ3 LYS 5 6.071 1.418 -6.535 40 H ALA 6 H ALA 6 7.507 -1.305 -1.147 41 HA ALA 6 HA ALA 6 5.586 -1.941 -3.267 42 HB1 ALA 6 HB1 ALA 6 7.515 -3.229 -3.274 43 HB2 ALA 6 HB2 ALA 6 6.392 -4.293 -2.423 44 HB3 ALA 6 HB3 ALA 6 7.548 -3.326 -1.519 45 H PHE 7 H PHE 7 5.710 -2.115 0.248 46 HA PHE 7 HA PHE 7 3.164 -3.577 0.339 47 HB2 PHE 7 HB2 PHE 7 3.841 -4.182 2.472 48 HB3 PHE 7 HB3 PHE 7 5.413 -3.835 1.762 49 HD1 PHE 7 HD1 PHE 7 2.619 -2.139 3.604 50 HD2 PHE 7 HD2 PHE 7 6.841 -2.309 2.833 51 HE1 PHE 7 HE1 PHE 7 3.007 -0.415 5.342 52 HE2 PHE 7 HE2 PHE 7 7.228 -0.589 4.570 53 HZ PHE 7 HZ PHE 7 5.312 0.360 5.825 54 H TYR 8 H TYR 8 4.532 -0.448 1.234 55 HA TYR 8 HA TYR 8 2.152 0.626 2.425 56 HB2 TYR 8 HB2 TYR 8 4.705 1.314 2.411 57 HB3 TYR 8 HB3 TYR 8 4.215 2.274 1.017 58 HD1 TYR 8 HD1 TYR 8 2.033 3.724 1.346 59 HD2 TYR 8 HD2 TYR 8 4.461 2.211 4.548 60 HE1 TYR 8 HE1 TYR 8 1.115 5.461 2.861 61 HE2 TYR 8 HE2 TYR 8 3.547 3.947 6.062 62 HH TYR 8 HH TYR 8 2.498 6.158 5.903 63 H ASP 9 H ASP 9 3.342 0.353 -0.878 64 HA ASP 9 HA ASP 9 1.377 2.232 -1.957 65 HB2 ASP 9 HB2 ASP 9 3.726 1.723 -2.810 66 HB3 ASP 9 HB3 ASP 9 3.069 0.204 -3.420 67 H LYS 10 H LYS 10 1.949 -1.287 -2.334 68 HA LYS 10 HA LYS 10 -0.446 -1.933 -3.683 69 HB2 LYS 10 HB2 LYS 10 1.711 -3.264 -3.037 70 HB3 LYS 10 HB3 LYS 10 0.799 -3.690 -1.589 71 HG2 LYS 10 HG2 LYS 10 -0.743 -3.977 -4.074 72 HG3 LYS 10 HG3 LYS 10 0.662 -5.043 -3.985 73 HD2 LYS 10 HD2 LYS 10 -0.096 -6.079 -2.007 74 HD3 LYS 10 HD3 LYS 10 -1.221 -4.769 -1.647 75 HE2 LYS 10 HE2 LYS 10 -1.632 -6.237 -4.218 76 HE3 LYS 10 HE3 LYS 10 -2.079 -7.070 -2.715 77 HZ1 LYS 10 HZ1 LYS 10 -3.638 -5.524 -2.200 78 HZ2 LYS 10 HZ2 LYS 10 -3.696 -5.348 -3.889 79 HZ3 LYS 10 HZ3 LYS 10 -2.802 -4.251 -2.949 80 H VAL 11 H VAL 11 0.218 -1.795 -0.172 81 HA VAL 11 HA VAL 11 -2.349 -2.666 0.709 82 HB VAL 11 HB VAL 11 -0.105 -2.349 1.934 83 HG11 VAL 11 HG11 VAL 11 0.219 0.013 1.310 84 HG12 VAL 11 HG12 VAL 11 0.178 -0.183 3.062 85 HG13 VAL 11 HG13 VAL 11 -1.232 0.447 2.213 86 HG21 VAL 11 HG21 VAL 11 -2.695 -1.393 3.180 87 HG22 VAL 11 HG22 VAL 11 -1.271 -1.891 4.093 88 HG23 VAL 11 HG23 VAL 11 -2.133 -3.062 3.093 89 H ALA 12 H ALA 12 -1.056 0.590 0.081 90 HA ALA 12 HA ALA 12 -3.378 2.043 0.865 91 HB1 ALA 12 HB1 ALA 12 -0.952 2.484 -0.797 92 HB2 ALA 12 HB2 ALA 12 -1.510 3.360 0.628 93 HB3 ALA 12 HB3 ALA 12 -2.262 3.656 -0.940 94 H GLU 13 H GLU 13 -2.636 0.259 -2.046 95 HA GLU 13 HA GLU 13 -4.675 1.490 -3.686 96 HB2 GLU 13 HB2 GLU 13 -2.826 0.321 -4.712 97 HB3 GLU 13 HB3 GLU 13 -3.157 -1.135 -3.771 98 HG2 GLU 13 HG2 GLU 13 -5.428 -0.153 -5.391 99 HG3 GLU 13 HG3 GLU 13 -4.049 -0.736 -6.320 100 H LYS 14 H LYS 14 -4.532 -1.190 -1.413 101 HA LYS 14 HA LYS 14 -7.217 -2.131 -2.019 102 HB2 LYS 14 HB2 LYS 14 -5.104 -3.382 -1.113 103 HB3 LYS 14 HB3 LYS 14 -5.607 -2.734 0.448 104 HG2 LYS 14 HG2 LYS 14 -7.972 -3.735 -0.554 105 HG3 LYS 14 HG3 LYS 14 -6.790 -4.902 -1.151 106 HD2 LYS 14 HD2 LYS 14 -6.415 -4.063 1.662 107 HD3 LYS 14 HD3 LYS 14 -7.877 -5.002 1.347 108 HE2 LYS 14 HE2 LYS 14 -5.202 -5.901 0.258 109 HE3 LYS 14 HE3 LYS 14 -5.721 -6.334 1.901 110 HZ1 LYS 14 HZ1 LYS 14 -6.598 -8.021 0.566 111 HZ2 LYS 14 HZ2 LYS 14 -7.058 -6.946 -0.668 112 HZ3 LYS 14 HZ3 LYS 14 -7.909 -6.973 0.802 113 H PHE 15 H PHE 15 -5.662 0.173 0.054 114 HA PHE 15 HA PHE 15 -7.853 0.387 1.935 115 HB2 PHE 15 HB2 PHE 15 -5.199 1.214 1.721 116 HB3 PHE 15 HB3 PHE 15 -6.126 2.712 1.656 117 HD1 PHE 15 HD1 PHE 15 -7.050 -0.435 3.425 118 HD2 PHE 15 HD2 PHE 15 -5.722 3.632 3.813 119 HE1 PHE 15 HE1 PHE 15 -7.408 -0.552 5.877 120 HE2 PHE 15 HE2 PHE 15 -6.080 3.516 6.263 121 HZ PHE 15 HZ PHE 15 -6.923 1.425 7.295 122 H LYS 16 H LYS 16 -6.931 1.850 -1.090 123 HA LYS 16 HA LYS 16 -8.903 3.982 -0.964 124 HB2 LYS 16 HB2 LYS 16 -6.710 3.085 -2.610 125 HB3 LYS 16 HB3 LYS 16 -8.104 3.477 -3.616 126 HG2 LYS 16 HG2 LYS 16 -8.276 5.683 -2.529 127 HG3 LYS 16 HG3 LYS 16 -6.885 5.293 -1.516 128 HD2 LYS 16 HD2 LYS 16 -6.158 6.645 -3.421 129 HD3 LYS 16 HD3 LYS 16 -5.503 5.014 -3.568 130 HE2 LYS 16 HE2 LYS 16 -7.050 4.418 -5.267 131 HE3 LYS 16 HE3 LYS 16 -8.115 5.787 -4.888 132 HZ1 LYS 16 HZ1 LYS 16 -6.200 5.835 -6.785 133 HZ2 LYS 16 HZ2 LYS 16 -5.380 6.519 -5.465 134 HZ3 LYS 16 HZ3 LYS 16 -6.827 7.213 -6.021 135 H GLU 17 H GLU 17 -8.745 0.681 -2.108 136 HA GLU 17 HA GLU 17 -11.374 0.925 -3.449 137 HB2 GLU 17 HB2 GLU 17 -9.399 -0.258 -4.471 138 HB3 GLU 17 HB3 GLU 17 -9.506 -1.441 -3.166 139 HG2 GLU 17 HG2 GLU 17 -12.070 -0.931 -4.513 140 HG3 GLU 17 HG3 GLU 17 -10.841 -1.624 -5.570 141 H ALA 18 H ALA 18 -9.818 -1.310 -1.152 142 HA ALA 18 HA ALA 18 -12.113 -2.561 -0.120 143 HB1 ALA 18 HB1 ALA 18 -9.761 -1.756 1.593 144 HB2 ALA 18 HB2 ALA 18 -9.531 -2.868 0.244 145 HB3 ALA 18 HB3 ALA 18 -10.625 -3.296 1.560 146 H PHE 19 H PHE 19 -10.897 0.690 0.427 147 HA PHE 19 HA PHE 19 -13.269 1.239 2.112 148 HB2 PHE 19 HB2 PHE 19 -10.367 1.708 2.780 149 HB3 PHE 19 HB3 PHE 19 -11.664 2.575 3.599 150 HD1 PHE 19 HD1 PHE 19 -13.749 0.394 3.674 151 HD2 PHE 19 HD2 PHE 19 -9.535 0.316 4.511 152 HE1 PHE 19 HE1 PHE 19 -14.084 -1.542 5.186 153 HE2 PHE 19 HE2 PHE 19 -9.874 -1.619 6.023 154 HZ PHE 19 HZ PHE 19 -12.148 -2.548 6.361 155 HN1 NH2 20 HN1 NH2 20 -13.431 4.422 0.575 156 HN2 NH2 20 HN2 NH2 20 -14.182 3.275 1.575 Start of MODEL 4 1 H1 ACE 1 H1 ACE 1 13.168 0.316 0.673 2 H2 ACE 1 H2 ACE 1 14.220 -0.609 -0.401 3 H3 ACE 1 H3 ACE 1 13.042 -1.443 0.610 4 H ASP 2 H ASP 2 13.175 -1.725 -2.211 5 HA ASP 2 HA ASP 2 11.101 -0.122 -3.452 6 HB2 ASP 2 HB2 ASP 2 13.066 -1.373 -4.555 7 HB3 ASP 2 HB3 ASP 2 12.151 -2.850 -4.254 8 H TRP 3 H TRP 3 11.567 -3.183 -1.880 9 HA TRP 3 HA TRP 3 8.899 -4.202 -2.102 10 HB2 TRP 3 HB2 TRP 3 9.804 -5.776 -0.375 11 HB3 TRP 3 HB3 TRP 3 10.936 -5.560 -1.718 12 HD1 TRP 3 HD1 TRP 3 10.171 -3.916 1.671 13 HE1 TRP 3 HE1 TRP 3 12.338 -3.032 2.658 14 HE3 TRP 3 HE3 TRP 3 13.419 -5.285 -2.011 15 HZ2 TRP 3 HZ2 TRP 3 15.150 -2.986 2.042 16 HZ3 TRP 3 HZ3 TRP 3 15.843 -4.827 -1.777 17 HH2 TRP 3 HH2 TRP 3 16.712 -3.681 0.242 18 H PHE 4 H PHE 4 10.520 -1.906 -0.060 19 HA PHE 4 HA PHE 4 8.764 -2.072 2.231 20 HB2 PHE 4 HB2 PHE 4 11.209 -0.922 1.496 21 HB3 PHE 4 HB3 PHE 4 10.143 0.441 1.844 22 HD1 PHE 4 HD1 PHE 4 10.455 -3.010 3.286 23 HD2 PHE 4 HD2 PHE 4 10.511 1.224 4.008 24 HE1 PHE 4 HE1 PHE 4 10.717 -3.429 5.716 25 HE2 PHE 4 HE2 PHE 4 10.776 0.806 6.439 26 HZ PHE 4 HZ PHE 4 10.880 -1.521 7.292 27 H LYS 5 H LYS 5 9.322 0.448 -0.190 28 HA LYS 5 HA LYS 5 6.847 1.819 0.335 29 HB2 LYS 5 HB2 LYS 5 9.185 2.291 -1.027 30 HB3 LYS 5 HB3 LYS 5 8.049 2.015 -2.349 31 HG2 LYS 5 HG2 LYS 5 7.896 4.341 -1.922 32 HG3 LYS 5 HG3 LYS 5 6.491 3.650 -1.111 33 HD2 LYS 5 HD2 LYS 5 7.233 4.758 0.723 34 HD3 LYS 5 HD3 LYS 5 8.428 3.466 0.837 35 HE2 LYS 5 HE2 LYS 5 9.901 5.242 0.775 36 HE3 LYS 5 HE3 LYS 5 9.655 5.092 -0.977 37 HZ1 LYS 5 HZ1 LYS 5 7.939 6.731 0.810 38 HZ2 LYS 5 HZ2 LYS 5 7.878 6.663 -0.886 39 HZ3 LYS 5 HZ3 LYS 5 9.216 7.362 -0.109 40 H ALA 6 H ALA 6 7.689 -1.110 -1.213 41 HA ALA 6 HA ALA 6 5.560 -1.149 -3.207 42 HB1 ALA 6 HB1 ALA 6 6.342 -3.676 -3.016 43 HB2 ALA 6 HB2 ALA 6 7.644 -2.935 -2.093 44 HB3 ALA 6 HB3 ALA 6 7.373 -2.456 -3.763 45 H PHE 7 H PHE 7 5.948 -2.303 0.120 46 HA PHE 7 HA PHE 7 3.387 -3.719 -0.015 47 HB2 PHE 7 HB2 PHE 7 4.037 -4.639 2.062 48 HB3 PHE 7 HB3 PHE 7 5.565 -4.417 1.215 49 HD1 PHE 7 HD1 PHE 7 3.251 -2.698 3.596 50 HD2 PHE 7 HD2 PHE 7 7.280 -3.148 2.195 51 HE1 PHE 7 HE1 PHE 7 4.051 -1.245 5.440 52 HE2 PHE 7 HE2 PHE 7 8.085 -1.694 4.034 53 HZ PHE 7 HZ PHE 7 6.471 -0.744 5.660 54 H TYR 8 H TYR 8 4.758 -0.836 1.540 55 HA TYR 8 HA TYR 8 2.457 -0.102 3.043 56 HB2 TYR 8 HB2 TYR 8 4.933 0.788 2.918 57 HB3 TYR 8 HB3 TYR 8 4.256 1.904 1.732 58 HD1 TYR 8 HD1 TYR 8 2.293 3.360 2.385 59 HD2 TYR 8 HD2 TYR 8 4.526 1.068 5.251 60 HE1 TYR 8 HE1 TYR 8 1.364 4.748 4.218 61 HE2 TYR 8 HE2 TYR 8 3.597 2.456 7.084 62 HH TYR 8 HH TYR 8 0.971 4.251 6.880 63 H ASP 9 H ASP 9 3.343 0.372 -0.356 64 HA ASP 9 HA ASP 9 1.074 2.131 -0.882 65 HB2 ASP 9 HB2 ASP 9 2.151 2.454 -2.878 66 HB3 ASP 9 HB3 ASP 9 3.492 1.668 -2.054 67 H LYS 10 H LYS 10 1.914 -1.277 -1.434 68 HA LYS 10 HA LYS 10 -0.333 -2.135 -2.897 69 HB2 LYS 10 HB2 LYS 10 1.685 -3.460 -2.307 70 HB3 LYS 10 HB3 LYS 10 1.135 -3.521 -0.630 71 HG2 LYS 10 HG2 LYS 10 -1.044 -4.349 -2.261 72 HG3 LYS 10 HG3 LYS 10 0.383 -5.226 -2.810 73 HD2 LYS 10 HD2 LYS 10 0.698 -6.275 -0.762 74 HD3 LYS 10 HD3 LYS 10 -0.117 -4.993 0.135 75 HE2 LYS 10 HE2 LYS 10 -2.014 -6.231 0.099 76 HE3 LYS 10 HE3 LYS 10 -2.031 -6.091 -1.671 77 HZ1 LYS 10 HZ1 LYS 10 -1.874 -8.416 -0.914 78 HZ2 LYS 10 HZ2 LYS 10 -0.402 -8.054 -0.145 79 HZ3 LYS 10 HZ3 LYS 10 -0.531 -7.945 -1.837 80 H VAL 11 H VAL 11 0.036 -2.236 0.680 81 HA VAL 11 HA VAL 11 -2.598 -2.973 1.342 82 HB VAL 11 HB VAL 11 -2.066 -1.653 3.477 83 HG11 VAL 11 HG11 VAL 11 -1.485 -3.953 3.454 84 HG12 VAL 11 HG12 VAL 11 -0.012 -3.122 3.956 85 HG13 VAL 11 HG13 VAL 11 -0.182 -3.697 2.296 86 HG21 VAL 11 HG21 VAL 11 0.636 -1.210 3.231 87 HG22 VAL 11 HG22 VAL 11 -0.595 0.047 3.132 88 HG23 VAL 11 HG23 VAL 11 0.046 -0.677 1.659 89 H ALA 12 H ALA 12 -1.272 0.313 0.814 90 HA ALA 12 HA ALA 12 -3.697 1.738 1.288 91 HB1 ALA 12 HB1 ALA 12 -1.116 2.343 0.820 92 HB2 ALA 12 HB2 ALA 12 -2.417 3.522 0.654 93 HB3 ALA 12 HB3 ALA 12 -1.794 2.687 -0.770 94 H GLU 13 H GLU 13 -2.656 -0.224 -1.357 95 HA GLU 13 HA GLU 13 -4.418 0.926 -3.342 96 HB2 GLU 13 HB2 GLU 13 -2.368 -1.046 -3.142 97 HB3 GLU 13 HB3 GLU 13 -3.784 -1.803 -3.872 98 HG2 GLU 13 HG2 GLU 13 -3.820 -0.289 -5.672 99 HG3 GLU 13 HG3 GLU 13 -2.825 0.891 -4.816 100 H LYS 14 H LYS 14 -4.619 -1.563 -0.881 101 HA LYS 14 HA LYS 14 -7.163 -2.620 -1.778 102 HB2 LYS 14 HB2 LYS 14 -5.662 -2.744 0.863 103 HB3 LYS 14 HB3 LYS 14 -7.042 -3.757 0.436 104 HG2 LYS 14 HG2 LYS 14 -4.577 -3.673 -1.301 105 HG3 LYS 14 HG3 LYS 14 -4.677 -4.753 0.091 106 HD2 LYS 14 HD2 LYS 14 -7.077 -5.254 -1.071 107 HD3 LYS 14 HD3 LYS 14 -6.115 -4.873 -2.499 108 HE2 LYS 14 HE2 LYS 14 -4.524 -6.608 -2.003 109 HE3 LYS 14 HE3 LYS 14 -5.214 -6.861 -0.388 110 HZ1 LYS 14 HZ1 LYS 14 -7.052 -6.995 -2.646 111 HZ2 LYS 14 HZ2 LYS 14 -7.028 -7.907 -1.213 112 HZ3 LYS 14 HZ3 LYS 14 -5.968 -8.288 -2.484 113 H PHE 15 H PHE 15 -5.905 -0.131 0.322 114 HA PHE 15 HA PHE 15 -8.386 0.529 1.639 115 HB2 PHE 15 HB2 PHE 15 -5.636 1.597 1.341 116 HB3 PHE 15 HB3 PHE 15 -6.877 2.764 1.793 117 HD1 PHE 15 HD1 PHE 15 -5.800 -0.728 2.679 118 HD2 PHE 15 HD2 PHE 15 -7.333 3.043 4.052 119 HE1 PHE 15 HE1 PHE 15 -5.741 -1.554 5.016 120 HE2 PHE 15 HE2 PHE 15 -7.274 2.216 6.387 121 HZ PHE 15 HZ PHE 15 -6.477 -0.082 6.870 122 H LYS 16 H LYS 16 -6.828 1.377 -1.355 123 HA LYS 16 HA LYS 16 -8.456 3.678 -1.977 124 HB2 LYS 16 HB2 LYS 16 -6.362 3.446 -3.081 125 HB3 LYS 16 HB3 LYS 16 -6.678 1.759 -3.487 126 HG2 LYS 16 HG2 LYS 16 -8.096 2.303 -5.244 127 HG3 LYS 16 HG3 LYS 16 -8.522 3.868 -4.549 128 HD2 LYS 16 HD2 LYS 16 -5.888 4.275 -4.916 129 HD3 LYS 16 HD3 LYS 16 -6.172 3.110 -6.211 130 HE2 LYS 16 HE2 LYS 16 -7.814 5.635 -5.796 131 HE3 LYS 16 HE3 LYS 16 -6.506 5.466 -6.985 132 HZ1 LYS 16 HZ1 LYS 16 -8.906 3.719 -6.795 133 HZ2 LYS 16 HZ2 LYS 16 -7.646 3.554 -7.924 134 HZ3 LYS 16 HZ3 LYS 16 -8.658 4.918 -7.969 135 H GLU 17 H GLU 17 -8.689 0.201 -2.466 136 HA GLU 17 HA GLU 17 -11.229 0.528 -3.957 137 HB2 GLU 17 HB2 GLU 17 -9.001 -1.318 -3.913 138 HB3 GLU 17 HB3 GLU 17 -10.539 -2.172 -3.760 139 HG2 GLU 17 HG2 GLU 17 -11.130 -0.349 -5.713 140 HG3 GLU 17 HG3 GLU 17 -9.434 -0.686 -6.057 141 H ALA 18 H ALA 18 -10.080 -0.015 -0.834 142 HA ALA 18 HA ALA 18 -12.340 -1.687 0.040 143 HB1 ALA 18 HB1 ALA 18 -9.899 -0.482 1.369 144 HB2 ALA 18 HB2 ALA 18 -10.125 -2.164 0.899 145 HB3 ALA 18 HB3 ALA 18 -11.069 -1.485 2.226 146 H PHE 19 H PHE 19 -11.350 1.634 -0.079 147 HA PHE 19 HA PHE 19 -13.568 2.417 1.738 148 HB2 PHE 19 HB2 PHE 19 -10.914 3.598 0.988 149 HB3 PHE 19 HB3 PHE 19 -12.180 4.622 1.665 150 HD1 PHE 19 HD1 PHE 19 -10.030 1.667 2.298 151 HD2 PHE 19 HD2 PHE 19 -12.810 4.476 3.982 152 HE1 PHE 19 HE1 PHE 19 -9.459 0.867 4.574 153 HE2 PHE 19 HE2 PHE 19 -12.238 3.674 6.259 154 HZ PHE 19 HZ PHE 19 -10.562 1.871 6.555 155 HN1 NH2 20 HN1 NH2 20 -13.932 3.357 -2.119 156 HN2 NH2 20 HN2 NH2 20 -12.979 2.086 -1.520 Start of MODEL 5 1 H1 ACE 1 H1 ACE 1 13.694 -1.993 0.611 2 H2 ACE 1 H2 ACE 1 13.292 -0.457 1.379 3 H3 ACE 1 H3 ACE 1 14.442 -0.499 0.043 4 H ASP 2 H ASP 2 13.345 -1.752 -1.955 5 HA ASP 2 HA ASP 2 11.154 -0.114 -2.823 6 HB2 ASP 2 HB2 ASP 2 12.534 -0.938 -4.544 7 HB3 ASP 2 HB3 ASP 2 12.688 -2.522 -3.786 8 H TRP 3 H TRP 3 11.634 -3.226 -1.345 9 HA TRP 3 HA TRP 3 9.009 -4.294 -1.593 10 HB2 TRP 3 HB2 TRP 3 9.850 -5.952 -0.113 11 HB3 TRP 3 HB3 TRP 3 11.300 -5.355 -0.927 12 HD1 TRP 3 HD1 TRP 3 11.891 -2.757 0.487 13 HE1 TRP 3 HE1 TRP 3 12.456 -2.597 2.955 14 HE3 TRP 3 HE3 TRP 3 10.025 -7.228 2.083 15 HZ2 TRP 3 HZ2 TRP 3 12.231 -4.191 5.342 16 HZ3 TRP 3 HZ3 TRP 3 10.230 -7.890 4.465 17 HH2 TRP 3 HH2 TRP 3 11.330 -6.380 6.093 18 H PHE 4 H PHE 4 10.366 -1.820 0.420 19 HA PHE 4 HA PHE 4 8.332 -1.984 2.514 20 HB2 PHE 4 HB2 PHE 4 10.775 -1.223 2.717 21 HB3 PHE 4 HB3 PHE 4 10.264 0.260 1.910 22 HD1 PHE 4 HD1 PHE 4 9.169 -1.972 4.728 23 HD2 PHE 4 HD2 PHE 4 9.572 2.040 3.245 24 HE1 PHE 4 HE1 PHE 4 8.316 -1.089 6.885 25 HE2 PHE 4 HE2 PHE 4 8.718 2.922 5.401 26 HZ PHE 4 HZ PHE 4 8.090 1.357 7.219 27 H LYS 5 H LYS 5 9.304 0.509 0.153 28 HA LYS 5 HA LYS 5 6.839 1.968 0.289 29 HB2 LYS 5 HB2 LYS 5 7.713 3.088 -1.659 30 HB3 LYS 5 HB3 LYS 5 9.122 2.648 -0.696 31 HG2 LYS 5 HG2 LYS 5 8.988 0.424 -2.152 32 HG3 LYS 5 HG3 LYS 5 8.157 1.494 -3.281 33 HD2 LYS 5 HD2 LYS 5 10.932 1.871 -2.122 34 HD3 LYS 5 HD3 LYS 5 10.518 1.557 -3.808 35 HE2 LYS 5 HE2 LYS 5 10.312 3.782 -4.162 36 HE3 LYS 5 HE3 LYS 5 9.036 3.857 -2.931 37 HZ1 LYS 5 HZ1 LYS 5 11.870 3.629 -2.144 38 HZ2 LYS 5 HZ2 LYS 5 10.557 4.224 -1.244 39 HZ3 LYS 5 HZ3 LYS 5 11.209 5.147 -2.511 40 H ALA 6 H ALA 6 7.777 -1.071 -1.020 41 HA ALA 6 HA ALA 6 5.724 -1.260 -3.081 42 HB1 ALA 6 HB1 ALA 6 6.475 -3.747 -2.775 43 HB2 ALA 6 HB2 ALA 6 7.699 -3.048 -1.720 44 HB3 ALA 6 HB3 ALA 6 7.629 -2.576 -3.415 45 H PHE 7 H PHE 7 5.988 -1.894 0.348 46 HA PHE 7 HA PHE 7 3.640 -3.591 0.530 47 HB2 PHE 7 HB2 PHE 7 5.416 -2.109 2.463 48 HB3 PHE 7 HB3 PHE 7 4.018 -3.028 3.011 49 HD1 PHE 7 HD1 PHE 7 4.178 -5.285 0.961 50 HD2 PHE 7 HD2 PHE 7 7.169 -3.410 3.410 51 HE1 PHE 7 HE1 PHE 7 5.524 -7.361 0.905 52 HE2 PHE 7 HE2 PHE 7 8.515 -5.489 3.353 53 HZ PHE 7 HZ PHE 7 7.695 -7.465 2.099 54 H TYR 8 H TYR 8 4.401 -0.276 1.575 55 HA TYR 8 HA TYR 8 1.744 0.430 2.337 56 HB2 TYR 8 HB2 TYR 8 3.575 1.733 3.119 57 HB3 TYR 8 HB3 TYR 8 4.207 1.959 1.487 58 HD1 TYR 8 HD1 TYR 8 1.556 2.950 3.869 59 HD2 TYR 8 HD2 TYR 8 3.266 3.613 -0.017 60 HE1 TYR 8 HE1 TYR 8 0.217 5.025 3.634 61 HE2 TYR 8 HE2 TYR 8 1.929 5.688 -0.250 62 HH TYR 8 HH TYR 8 0.837 7.394 1.643 63 H ASP 9 H ASP 9 3.326 0.250 -0.759 64 HA ASP 9 HA ASP 9 1.532 1.986 -2.207 65 HB2 ASP 9 HB2 ASP 9 3.741 0.111 -2.691 66 HB3 ASP 9 HB3 ASP 9 2.588 0.224 -4.021 67 H LYS 10 H LYS 10 1.870 -1.574 -2.382 68 HA LYS 10 HA LYS 10 -0.557 -2.057 -3.751 69 HB2 LYS 10 HB2 LYS 10 -0.003 -4.292 -3.386 70 HB3 LYS 10 HB3 LYS 10 1.553 -3.510 -3.129 71 HG2 LYS 10 HG2 LYS 10 1.236 -3.556 -0.717 72 HG3 LYS 10 HG3 LYS 10 -0.401 -4.184 -0.912 73 HD2 LYS 10 HD2 LYS 10 1.383 -5.914 -0.348 74 HD3 LYS 10 HD3 LYS 10 0.389 -6.266 -1.762 75 HE2 LYS 10 HE2 LYS 10 2.182 -5.289 -3.217 76 HE3 LYS 10 HE3 LYS 10 3.194 -5.096 -1.773 77 HZ1 LYS 10 HZ1 LYS 10 3.677 -7.252 -1.804 78 HZ2 LYS 10 HZ2 LYS 10 2.847 -7.405 -3.278 79 HZ3 LYS 10 HZ3 LYS 10 2.035 -7.679 -1.811 80 H VAL 11 H VAL 11 0.078 -2.175 -0.224 81 HA VAL 11 HA VAL 11 -2.508 -2.954 0.602 82 HB VAL 11 HB VAL 11 -1.838 -1.958 2.747 83 HG11 VAL 11 HG11 VAL 11 -0.728 -3.970 2.567 84 HG12 VAL 11 HG12 VAL 11 0.664 -2.890 2.637 85 HG13 VAL 11 HG13 VAL 11 0.099 -3.502 1.081 86 HG21 VAL 11 HG21 VAL 11 -0.953 0.164 2.152 87 HG22 VAL 11 HG22 VAL 11 0.193 -0.546 1.014 88 HG23 VAL 11 HG23 VAL 11 0.427 -0.755 2.750 89 H ALA 12 H ALA 12 -1.217 0.337 0.090 90 HA ALA 12 HA ALA 12 -3.543 1.787 0.791 91 HB1 ALA 12 HB1 ALA 12 -1.138 2.525 0.244 92 HB2 ALA 12 HB2 ALA 12 -2.450 3.584 -0.275 93 HB3 ALA 12 HB3 ALA 12 -1.664 2.515 -1.439 94 H GLU 13 H GLU 13 -2.793 -0.071 -2.067 95 HA GLU 13 HA GLU 13 -4.881 1.071 -3.717 96 HB2 GLU 13 HB2 GLU 13 -2.705 -0.687 -3.954 97 HB3 GLU 13 HB3 GLU 13 -4.129 -1.655 -4.336 98 HG2 GLU 13 HG2 GLU 13 -3.567 -0.725 -6.418 99 HG3 GLU 13 HG3 GLU 13 -4.814 0.373 -5.826 100 H LYS 14 H LYS 14 -4.612 -1.525 -1.369 101 HA LYS 14 HA LYS 14 -7.199 -2.691 -1.934 102 HB2 LYS 14 HB2 LYS 14 -5.221 -3.879 -0.937 103 HB3 LYS 14 HB3 LYS 14 -5.386 -2.863 0.496 104 HG2 LYS 14 HG2 LYS 14 -7.476 -3.814 1.070 105 HG3 LYS 14 HG3 LYS 14 -7.695 -4.512 -0.536 106 HD2 LYS 14 HD2 LYS 14 -5.436 -5.329 1.303 107 HD3 LYS 14 HD3 LYS 14 -6.999 -6.147 1.296 108 HE2 LYS 14 HE2 LYS 14 -6.674 -7.042 -0.832 109 HE3 LYS 14 HE3 LYS 14 -5.559 -5.749 -1.314 110 HZ1 LYS 14 HZ1 LYS 14 -4.557 -7.055 0.978 111 HZ2 LYS 14 HZ2 LYS 14 -3.855 -6.931 -0.563 112 HZ3 LYS 14 HZ3 LYS 14 -4.903 -8.219 -0.205 113 H PHE 15 H PHE 15 -5.798 -0.187 0.039 114 HA PHE 15 HA PHE 15 -8.161 0.227 1.688 115 HB2 PHE 15 HB2 PHE 15 -5.654 1.853 1.186 116 HB3 PHE 15 HB3 PHE 15 -6.819 2.172 2.473 117 HD1 PHE 15 HD1 PHE 15 -7.431 -0.823 3.017 118 HD2 PHE 15 HD2 PHE 15 -3.771 1.394 2.649 119 HE1 PHE 15 HE1 PHE 15 -6.284 -2.480 4.457 120 HE2 PHE 15 HE2 PHE 15 -2.623 -0.265 4.092 121 HZ PHE 15 HZ PHE 15 -3.879 -2.202 4.995 122 H LYS 16 H LYS 16 -6.975 1.225 -1.381 123 HA LYS 16 HA LYS 16 -8.486 3.672 -1.651 124 HB2 LYS 16 HB2 LYS 16 -6.468 3.037 -2.973 125 HB3 LYS 16 HB3 LYS 16 -7.393 1.729 -3.713 126 HG2 LYS 16 HG2 LYS 16 -8.284 3.146 -5.216 127 HG3 LYS 16 HG3 LYS 16 -8.868 4.201 -3.928 128 HD2 LYS 16 HD2 LYS 16 -7.337 5.717 -4.584 129 HD3 LYS 16 HD3 LYS 16 -6.089 4.611 -4.011 130 HE2 LYS 16 HE2 LYS 16 -7.297 4.248 -6.755 131 HE3 LYS 16 HE3 LYS 16 -5.961 5.385 -6.495 132 HZ1 LYS 16 HZ1 LYS 16 -5.934 2.514 -6.450 133 HZ2 LYS 16 HZ2 LYS 16 -5.230 3.191 -5.060 134 HZ3 LYS 16 HZ3 LYS 16 -4.643 3.601 -6.602 135 H GLU 17 H GLU 17 -9.035 0.253 -2.327 136 HA GLU 17 HA GLU 17 -11.742 0.844 -3.383 137 HB2 GLU 17 HB2 GLU 17 -10.159 -0.715 -4.543 138 HB3 GLU 17 HB3 GLU 17 -10.223 -1.765 -3.127 139 HG2 GLU 17 HG2 GLU 17 -12.700 -0.914 -4.644 140 HG3 GLU 17 HG3 GLU 17 -11.807 -2.388 -5.024 141 H ALA 18 H ALA 18 -10.063 -0.507 -0.647 142 HA ALA 18 HA ALA 18 -12.329 -1.800 0.596 143 HB1 ALA 18 HB1 ALA 18 -10.015 -2.464 1.006 144 HB2 ALA 18 HB2 ALA 18 -10.697 -1.867 2.518 145 HB3 ALA 18 HB3 ALA 18 -9.621 -0.844 1.570 146 H PHE 19 H PHE 19 -11.119 1.440 0.440 147 HA PHE 19 HA PHE 19 -13.164 2.298 2.418 148 HB2 PHE 19 HB2 PHE 19 -10.244 2.847 2.207 149 HB3 PHE 19 HB3 PHE 19 -11.285 4.141 2.801 150 HD1 PHE 19 HD1 PHE 19 -12.674 3.804 4.839 151 HD2 PHE 19 HD2 PHE 19 -9.835 0.868 3.509 152 HE1 PHE 19 HE1 PHE 19 -12.774 2.702 7.059 153 HE2 PHE 19 HE2 PHE 19 -9.935 -0.235 5.729 154 HZ PHE 19 HZ PHE 19 -11.405 0.683 7.504 155 HN1 NH2 20 HN1 NH2 20 -12.123 5.223 -0.215 156 HN2 NH2 20 HN2 NH2 20 -11.016 4.603 0.912 Start of MODEL 6 1 H1 ACE 1 H1 ACE 1 13.970 -1.307 0.692 2 H2 ACE 1 H2 ACE 1 12.661 -2.005 1.646 3 H3 ACE 1 H3 ACE 1 12.922 -0.262 1.654 4 H ASP 2 H ASP 2 13.080 -2.258 -1.244 5 HA ASP 2 HA ASP 2 11.187 -0.598 -2.638 6 HB2 ASP 2 HB2 ASP 2 11.448 -2.395 -4.358 7 HB3 ASP 2 HB3 ASP 2 13.018 -1.891 -3.729 8 H TRP 3 H TRP 3 11.252 -3.601 -0.870 9 HA TRP 3 HA TRP 3 8.571 -4.450 -1.344 10 HB2 TRP 3 HB2 TRP 3 9.122 -6.114 0.253 11 HB3 TRP 3 HB3 TRP 3 10.699 -5.669 -0.409 12 HD1 TRP 3 HD1 TRP 3 11.166 -2.971 1.003 13 HE1 TRP 3 HE1 TRP 3 11.524 -2.800 3.511 14 HE3 TRP 3 HE3 TRP 3 9.200 -7.448 2.449 15 HZ2 TRP 3 HZ2 TRP 3 11.109 -4.389 5.873 16 HZ3 TRP 3 HZ3 TRP 3 9.211 -8.104 4.841 17 HH2 TRP 3 HH2 TRP 3 10.162 -6.583 6.552 18 H PHE 4 H PHE 4 9.922 -1.891 0.456 19 HA PHE 4 HA PHE 4 7.843 -1.719 2.504 20 HB2 PHE 4 HB2 PHE 4 10.481 -0.779 2.035 21 HB3 PHE 4 HB3 PHE 4 9.444 0.639 2.195 22 HD1 PHE 4 HD1 PHE 4 7.355 -0.406 4.041 23 HD2 PHE 4 HD2 PHE 4 11.628 -0.866 4.102 24 HE1 PHE 4 HE1 PHE 4 7.284 -0.749 6.496 25 HE2 PHE 4 HE2 PHE 4 11.556 -1.207 6.556 26 HZ PHE 4 HZ PHE 4 9.385 -1.148 7.754 27 H LYS 5 H LYS 5 9.041 0.489 -0.030 28 HA LYS 5 HA LYS 5 6.611 2.017 -0.129 29 HB2 LYS 5 HB2 LYS 5 8.532 3.047 -1.047 30 HB3 LYS 5 HB3 LYS 5 9.004 1.587 -1.919 31 HG2 LYS 5 HG2 LYS 5 7.664 2.064 -3.695 32 HG3 LYS 5 HG3 LYS 5 6.356 2.653 -2.668 33 HD2 LYS 5 HD2 LYS 5 8.164 4.618 -2.250 34 HD3 LYS 5 HD3 LYS 5 8.621 4.143 -3.885 35 HE2 LYS 5 HE2 LYS 5 6.959 5.773 -4.273 36 HE3 LYS 5 HE3 LYS 5 6.024 4.267 -4.345 37 HZ1 LYS 5 HZ1 LYS 5 5.284 6.171 -2.750 38 HZ2 LYS 5 HZ2 LYS 5 6.499 5.542 -1.742 39 HZ3 LYS 5 HZ3 LYS 5 5.207 4.556 -2.238 40 H ALA 6 H ALA 6 7.539 -1.127 -1.156 41 HA ALA 6 HA ALA 6 5.668 -1.414 -3.371 42 HB1 ALA 6 HB1 ALA 6 7.501 -2.865 -3.393 43 HB2 ALA 6 HB2 ALA 6 6.229 -3.896 -2.733 44 HB3 ALA 6 HB3 ALA 6 7.400 -3.140 -1.658 45 H PHE 7 H PHE 7 5.628 -1.850 0.104 46 HA PHE 7 HA PHE 7 3.099 -3.277 0.177 47 HB2 PHE 7 HB2 PHE 7 4.976 -1.986 2.140 48 HB3 PHE 7 HB3 PHE 7 3.418 -2.615 2.671 49 HD1 PHE 7 HD1 PHE 7 4.379 -4.544 -0.092 50 HD2 PHE 7 HD2 PHE 7 5.318 -3.970 4.063 51 HE1 PHE 7 HE1 PHE 7 5.339 -6.824 0.009 52 HE2 PHE 7 HE2 PHE 7 6.283 -6.250 4.155 53 HZ PHE 7 HZ PHE 7 6.294 -7.677 2.131 54 H TYR 8 H TYR 8 4.164 0.038 1.008 55 HA TYR 8 HA TYR 8 1.572 1.021 1.647 56 HB2 TYR 8 HB2 TYR 8 4.219 2.122 0.850 57 HB3 TYR 8 HB3 TYR 8 2.834 3.214 0.780 58 HD1 TYR 8 HD1 TYR 8 1.260 3.221 2.874 59 HD2 TYR 8 HD2 TYR 8 5.299 1.763 2.888 60 HE1 TYR 8 HE1 TYR 8 1.337 3.468 5.339 61 HE2 TYR 8 HE2 TYR 8 5.381 2.014 5.349 62 HH TYR 8 HH TYR 8 3.280 2.029 7.269 63 H ASP 9 H ASP 9 3.165 0.443 -1.419 64 HA ASP 9 HA ASP 9 1.409 2.070 -3.024 65 HB2 ASP 9 HB2 ASP 9 3.760 1.048 -3.475 66 HB3 ASP 9 HB3 ASP 9 2.861 -0.387 -3.965 67 H LYS 10 H LYS 10 1.645 -1.505 -2.875 68 HA LYS 10 HA LYS 10 -0.963 -1.868 -4.042 69 HB2 LYS 10 HB2 LYS 10 1.158 -3.548 -2.777 70 HB3 LYS 10 HB3 LYS 10 -0.424 -4.266 -3.083 71 HG2 LYS 10 HG2 LYS 10 0.141 -2.871 -5.429 72 HG3 LYS 10 HG3 LYS 10 1.692 -3.583 -4.978 73 HD2 LYS 10 HD2 LYS 10 0.133 -5.716 -4.531 74 HD3 LYS 10 HD3 LYS 10 -0.861 -4.922 -5.751 75 HE2 LYS 10 HE2 LYS 10 2.047 -5.759 -6.039 76 HE3 LYS 10 HE3 LYS 10 0.652 -6.399 -6.930 77 HZ1 LYS 10 HZ1 LYS 10 1.996 -3.815 -7.196 78 HZ2 LYS 10 HZ2 LYS 10 0.309 -3.834 -7.391 79 HZ3 LYS 10 HZ3 LYS 10 1.293 -4.793 -8.390 80 H VAL 11 H VAL 11 0.229 -2.037 -0.660 81 HA VAL 11 HA VAL 11 -2.255 -2.927 0.432 82 HB VAL 11 HB VAL 11 0.249 -2.641 1.358 83 HG11 VAL 11 HG11 VAL 11 0.191 -0.915 3.181 84 HG12 VAL 11 HG12 VAL 11 -1.300 -0.288 2.480 85 HG13 VAL 11 HG13 VAL 11 0.204 -0.215 1.566 86 HG21 VAL 11 HG21 VAL 11 -0.803 -2.946 3.666 87 HG22 VAL 11 HG22 VAL 11 -1.322 -4.078 2.415 88 HG23 VAL 11 HG23 VAL 11 -2.362 -2.726 2.868 89 H ALA 12 H ALA 12 -0.876 0.397 0.247 90 HA ALA 12 HA ALA 12 -3.197 1.724 1.247 91 HB1 ALA 12 HB1 ALA 12 -2.123 3.679 0.439 92 HB2 ALA 12 HB2 ALA 12 -1.294 2.782 -0.832 93 HB3 ALA 12 HB3 ALA 12 -0.815 2.574 0.854 94 H GLU 13 H GLU 13 -2.459 0.252 -1.812 95 HA GLU 13 HA GLU 13 -4.537 1.591 -3.328 96 HB2 GLU 13 HB2 GLU 13 -2.616 0.485 -4.400 97 HB3 GLU 13 HB3 GLU 13 -3.094 -1.058 -3.694 98 HG2 GLU 13 HG2 GLU 13 -5.275 0.233 -5.154 99 HG3 GLU 13 HG3 GLU 13 -3.886 -0.124 -6.179 100 H LYS 14 H LYS 14 -4.322 -0.983 -1.017 101 HA LYS 14 HA LYS 14 -6.922 -2.156 -1.590 102 HB2 LYS 14 HB2 LYS 14 -4.541 -2.665 0.000 103 HB3 LYS 14 HB3 LYS 14 -6.006 -2.879 0.958 104 HG2 LYS 14 HG2 LYS 14 -6.173 -4.035 -1.738 105 HG3 LYS 14 HG3 LYS 14 -4.944 -4.782 -0.717 106 HD2 LYS 14 HD2 LYS 14 -7.811 -4.327 0.159 107 HD3 LYS 14 HD3 LYS 14 -7.220 -5.846 -0.515 108 HE2 LYS 14 HE2 LYS 14 -6.205 -4.496 2.014 109 HE3 LYS 14 HE3 LYS 14 -7.135 -6.004 1.923 110 HZ1 LYS 14 HZ1 LYS 14 -4.365 -5.478 1.105 111 HZ2 LYS 14 HZ2 LYS 14 -5.260 -6.633 0.237 112 HZ3 LYS 14 HZ3 LYS 14 -5.010 -6.824 1.907 113 H PHE 15 H PHE 15 -5.428 0.318 0.356 114 HA PHE 15 HA PHE 15 -7.636 0.684 2.186 115 HB2 PHE 15 HB2 PHE 15 -5.422 1.460 2.785 116 HB3 PHE 15 HB3 PHE 15 -5.272 2.356 1.273 117 HD1 PHE 15 HD1 PHE 15 -7.566 2.117 4.233 118 HD2 PHE 15 HD2 PHE 15 -5.691 4.646 1.313 119 HE1 PHE 15 HE1 PHE 15 -8.577 4.108 5.311 120 HE2 PHE 15 HE2 PHE 15 -6.702 6.640 2.391 121 HZ PHE 15 HZ PHE 15 -8.146 6.369 4.389 122 H LYS 16 H LYS 16 -6.706 1.741 -0.984 123 HA LYS 16 HA LYS 16 -8.771 3.776 -1.266 124 HB2 LYS 16 HB2 LYS 16 -6.626 2.484 -2.877 125 HB3 LYS 16 HB3 LYS 16 -7.962 3.199 -3.778 126 HG2 LYS 16 HG2 LYS 16 -7.585 5.352 -2.803 127 HG3 LYS 16 HG3 LYS 16 -6.460 4.691 -1.619 128 HD2 LYS 16 HD2 LYS 16 -5.382 5.876 -3.598 129 HD3 LYS 16 HD3 LYS 16 -4.813 4.234 -3.299 130 HE2 LYS 16 HE2 LYS 16 -6.540 3.450 -5.015 131 HE3 LYS 16 HE3 LYS 16 -6.747 5.161 -5.443 132 HZ1 LYS 16 HZ1 LYS 16 -4.061 4.904 -5.290 133 HZ2 LYS 16 HZ2 LYS 16 -4.958 4.848 -6.732 134 HZ3 LYS 16 HZ3 LYS 16 -4.512 3.408 -5.949 135 H GLU 17 H GLU 17 -8.362 0.365 -1.849 136 HA GLU 17 HA GLU 17 -10.869 0.080 -3.362 137 HB2 GLU 17 HB2 GLU 17 -8.474 -1.196 -3.361 138 HB3 GLU 17 HB3 GLU 17 -9.380 -2.239 -2.268 139 HG2 GLU 17 HG2 GLU 17 -11.119 -2.557 -3.943 140 HG3 GLU 17 HG3 GLU 17 -10.319 -1.421 -5.029 141 H ALA 18 H ALA 18 -9.528 -1.590 -0.555 142 HA ALA 18 HA ALA 18 -11.727 -2.598 0.727 143 HB1 ALA 18 HB1 ALA 18 -9.308 -2.682 1.413 144 HB2 ALA 18 HB2 ALA 18 -10.368 -2.293 2.769 145 HB3 ALA 18 HB3 ALA 18 -9.443 -1.017 1.981 146 H PHE 19 H PHE 19 -10.774 0.795 0.482 147 HA PHE 19 HA PHE 19 -13.446 1.638 1.354 148 HB2 PHE 19 HB2 PHE 19 -10.996 1.813 2.962 149 HB3 PHE 19 HB3 PHE 19 -11.891 3.329 2.835 150 HD1 PHE 19 HD1 PHE 19 -14.678 2.328 2.583 151 HD2 PHE 19 HD2 PHE 19 -11.478 1.062 5.154 152 HE1 PHE 19 HE1 PHE 19 -16.333 1.489 4.231 153 HE2 PHE 19 HE2 PHE 19 -13.130 0.223 6.799 154 HZ PHE 19 HZ PHE 19 -15.558 0.436 6.338 155 HN1 NH2 20 HN1 NH2 20 -12.416 3.713 -1.446 156 HN2 NH2 20 HN2 NH2 20 -13.119 2.205 -1.106 Start of MODEL 7 1 H1 ACE 1 H1 ACE 1 13.017 -1.729 1.130 2 H2 ACE 1 H2 ACE 1 13.408 -0.067 0.687 3 H3 ACE 1 H3 ACE 1 14.255 -1.409 -0.084 4 H ASP 2 H ASP 2 13.164 -2.589 -1.722 5 HA ASP 2 HA ASP 2 11.139 -1.148 -3.186 6 HB2 ASP 2 HB2 ASP 2 12.338 -3.934 -3.334 7 HB3 ASP 2 HB3 ASP 2 11.165 -3.332 -4.507 8 H TRP 3 H TRP 3 11.399 -3.734 -0.890 9 HA TRP 3 HA TRP 3 8.684 -4.642 -0.946 10 HB2 TRP 3 HB2 TRP 3 9.440 -6.038 0.810 11 HB3 TRP 3 HB3 TRP 3 10.936 -5.687 -0.060 12 HD1 TRP 3 HD1 TRP 3 11.536 -2.840 0.841 13 HE1 TRP 3 HE1 TRP 3 12.071 -2.227 3.240 14 HE3 TRP 3 HE3 TRP 3 9.665 -6.948 3.208 15 HZ2 TRP 3 HZ2 TRP 3 11.850 -3.365 5.873 16 HZ3 TRP 3 HZ3 TRP 3 9.864 -7.170 5.669 17 HH2 TRP 3 HH2 TRP 3 10.951 -5.386 7.004 18 H PHE 4 H PHE 4 10.234 -1.850 0.326 19 HA PHE 4 HA PHE 4 8.383 -1.368 2.527 20 HB2 PHE 4 HB2 PHE 4 10.601 -0.582 2.830 21 HB3 PHE 4 HB3 PHE 4 10.671 0.083 1.200 22 HD1 PHE 4 HD1 PHE 4 9.427 2.152 0.625 23 HD2 PHE 4 HD2 PHE 4 9.582 0.637 4.641 24 HE1 PHE 4 HE1 PHE 4 8.631 4.339 1.480 25 HE2 PHE 4 HE2 PHE 4 8.785 2.825 5.497 26 HZ PHE 4 HZ PHE 4 8.307 4.674 3.917 27 H LYS 5 H LYS 5 9.216 0.361 -0.469 28 HA LYS 5 HA LYS 5 6.796 1.925 -0.508 29 HB2 LYS 5 HB2 LYS 5 8.772 2.649 -1.699 30 HB3 LYS 5 HB3 LYS 5 8.890 1.110 -2.551 31 HG2 LYS 5 HG2 LYS 5 7.894 2.392 -4.198 32 HG3 LYS 5 HG3 LYS 5 6.452 1.789 -3.385 33 HD2 LYS 5 HD2 LYS 5 5.842 3.901 -2.924 34 HD3 LYS 5 HD3 LYS 5 7.312 4.102 -1.971 35 HE2 LYS 5 HE2 LYS 5 7.114 5.789 -3.827 36 HE3 LYS 5 HE3 LYS 5 8.558 4.770 -3.986 37 HZ1 LYS 5 HZ1 LYS 5 7.769 3.881 -5.854 38 HZ2 LYS 5 HZ2 LYS 5 6.527 5.039 -5.835 39 HZ3 LYS 5 HZ3 LYS 5 6.279 3.511 -5.136 40 H ALA 6 H ALA 6 7.575 -1.353 -1.088 41 HA ALA 6 HA ALA 6 5.569 -1.943 -3.103 42 HB1 ALA 6 HB1 ALA 6 7.345 -3.414 -3.075 43 HB2 ALA 6 HB2 ALA 6 6.195 -4.307 -2.079 44 HB3 ALA 6 HB3 ALA 6 7.474 -3.363 -1.320 45 H PHE 7 H PHE 7 5.760 -2.245 0.450 46 HA PHE 7 HA PHE 7 3.094 -3.411 0.610 47 HB2 PHE 7 HB2 PHE 7 3.608 -3.656 2.906 48 HB3 PHE 7 HB3 PHE 7 5.173 -3.793 2.112 49 HD1 PHE 7 HD1 PHE 7 2.914 -1.193 3.611 50 HD2 PHE 7 HD2 PHE 7 6.944 -2.477 2.885 51 HE1 PHE 7 HE1 PHE 7 3.759 0.697 4.973 52 HE2 PHE 7 HE2 PHE 7 7.790 -0.583 4.238 53 HZ PHE 7 HZ PHE 7 6.199 1.005 5.283 54 H TYR 8 H TYR 8 4.566 -0.252 1.190 55 HA TYR 8 HA TYR 8 2.273 1.038 2.304 56 HB2 TYR 8 HB2 TYR 8 4.749 1.713 2.248 57 HB3 TYR 8 HB3 TYR 8 4.434 2.293 0.612 58 HD1 TYR 8 HD1 TYR 8 3.507 2.691 4.179 59 HD2 TYR 8 HD2 TYR 8 3.186 4.305 0.212 60 HE1 TYR 8 HE1 TYR 8 2.539 4.776 5.107 61 HE2 TYR 8 HE2 TYR 8 2.220 6.392 1.139 62 HH TYR 8 HH TYR 8 1.982 7.595 3.088 63 H ASP 9 H ASP 9 3.268 0.313 -0.986 64 HA ASP 9 HA ASP 9 1.349 2.110 -2.237 65 HB2 ASP 9 HB2 ASP 9 3.386 0.094 -3.003 66 HB3 ASP 9 HB3 ASP 9 2.104 0.403 -4.175 67 H LYS 10 H LYS 10 1.667 -1.444 -2.404 68 HA LYS 10 HA LYS 10 -0.862 -2.080 -3.393 69 HB2 LYS 10 HB2 LYS 10 0.619 -3.862 -3.214 70 HB3 LYS 10 HB3 LYS 10 1.175 -3.371 -1.616 71 HG2 LYS 10 HG2 LYS 10 -0.415 -4.599 -0.558 72 HG3 LYS 10 HG3 LYS 10 -1.671 -4.134 -1.706 73 HD2 LYS 10 HD2 LYS 10 -0.321 -5.696 -3.351 74 HD3 LYS 10 HD3 LYS 10 0.279 -6.406 -1.852 75 HE2 LYS 10 HE2 LYS 10 -1.848 -7.146 -1.194 76 HE3 LYS 10 HE3 LYS 10 -2.682 -5.960 -2.217 77 HZ1 LYS 10 HZ1 LYS 10 -2.771 -7.553 -3.756 78 HZ2 LYS 10 HZ2 LYS 10 -1.709 -8.563 -2.897 79 HZ3 LYS 10 HZ3 LYS 10 -1.095 -7.374 -3.944 80 H VAL 11 H VAL 11 0.036 -1.266 -0.056 81 HA VAL 11 HA VAL 11 -2.462 -2.001 1.127 82 HB VAL 11 HB VAL 11 -0.181 -0.252 1.867 83 HG11 VAL 11 HG11 VAL 11 -1.732 0.801 3.206 84 HG12 VAL 11 HG12 VAL 11 -1.382 -0.587 4.237 85 HG13 VAL 11 HG13 VAL 11 -2.812 -0.594 3.206 86 HG21 VAL 11 HG21 VAL 11 -0.247 -2.896 1.782 87 HG22 VAL 11 HG22 VAL 11 -1.057 -2.698 3.336 88 HG23 VAL 11 HG23 VAL 11 0.572 -2.064 3.105 89 H ALA 12 H ALA 12 -1.193 1.131 -0.003 90 HA ALA 12 HA ALA 12 -3.499 2.648 0.755 91 HB1 ALA 12 HB1 ALA 12 -1.821 4.095 0.324 92 HB2 ALA 12 HB2 ALA 12 -2.321 3.960 -1.362 93 HB3 ALA 12 HB3 ALA 12 -1.012 2.950 -0.746 94 H GLU 13 H GLU 13 -2.814 0.615 -1.984 95 HA GLU 13 HA GLU 13 -4.942 1.731 -3.634 96 HB2 GLU 13 HB2 GLU 13 -2.807 0.649 -4.448 97 HB3 GLU 13 HB3 GLU 13 -3.450 -0.890 -3.877 98 HG2 GLU 13 HG2 GLU 13 -5.504 0.317 -5.409 99 HG3 GLU 13 HG3 GLU 13 -4.017 0.492 -6.341 100 H LYS 14 H LYS 14 -4.544 -0.787 -1.267 101 HA LYS 14 HA LYS 14 -7.104 -2.047 -1.903 102 HB2 LYS 14 HB2 LYS 14 -5.118 -3.342 -1.188 103 HB3 LYS 14 HB3 LYS 14 -5.094 -2.448 0.333 104 HG2 LYS 14 HG2 LYS 14 -6.347 -4.198 1.086 105 HG3 LYS 14 HG3 LYS 14 -7.670 -3.321 0.316 106 HD2 LYS 14 HD2 LYS 14 -8.001 -5.160 -0.947 107 HD3 LYS 14 HD3 LYS 14 -6.504 -4.744 -1.778 108 HE2 LYS 14 HE2 LYS 14 -5.614 -6.681 -1.005 109 HE3 LYS 14 HE3 LYS 14 -5.723 -6.015 0.635 110 HZ1 LYS 14 HZ1 LYS 14 -7.158 -8.136 -0.318 111 HZ2 LYS 14 HZ2 LYS 14 -8.270 -6.854 -0.384 112 HZ3 LYS 14 HZ3 LYS 14 -7.512 -7.249 1.083 113 H PHE 15 H PHE 15 -5.823 0.422 0.139 114 HA PHE 15 HA PHE 15 -8.065 0.349 2.006 115 HB2 PHE 15 HB2 PHE 15 -5.490 1.686 1.669 116 HB3 PHE 15 HB3 PHE 15 -6.745 2.767 2.276 117 HD1 PHE 15 HD1 PHE 15 -7.972 2.221 4.371 118 HD2 PHE 15 HD2 PHE 15 -4.636 -0.122 3.013 119 HE1 PHE 15 HE1 PHE 15 -7.773 1.199 6.622 120 HE2 PHE 15 HE2 PHE 15 -4.436 -1.142 5.265 121 HZ PHE 15 HZ PHE 15 -6.004 -0.482 7.069 122 H LYS 16 H LYS 16 -7.115 1.978 -0.921 123 HA LYS 16 HA LYS 16 -9.313 3.912 -0.778 124 HB2 LYS 16 HB2 LYS 16 -6.980 3.294 -2.514 125 HB3 LYS 16 HB3 LYS 16 -8.328 4.154 -3.259 126 HG2 LYS 16 HG2 LYS 16 -7.987 5.439 -0.809 127 HG3 LYS 16 HG3 LYS 16 -6.340 5.133 -1.360 128 HD2 LYS 16 HD2 LYS 16 -8.077 6.054 -3.521 129 HD3 LYS 16 HD3 LYS 16 -7.969 7.221 -2.203 130 HE2 LYS 16 HE2 LYS 16 -5.335 6.366 -2.511 131 HE3 LYS 16 HE3 LYS 16 -5.939 6.482 -4.176 132 HZ1 LYS 16 HZ1 LYS 16 -5.173 8.640 -3.423 133 HZ2 LYS 16 HZ2 LYS 16 -6.200 8.568 -2.072 134 HZ3 LYS 16 HZ3 LYS 16 -6.856 8.668 -3.637 135 H GLU 17 H GLU 17 -8.659 0.758 -2.038 136 HA GLU 17 HA GLU 17 -11.082 0.818 -3.742 137 HB2 GLU 17 HB2 GLU 17 -9.181 -0.061 -4.867 138 HB3 GLU 17 HB3 GLU 17 -8.677 -0.980 -3.448 139 HG2 GLU 17 HG2 GLU 17 -9.900 -2.751 -4.102 140 HG3 GLU 17 HG3 GLU 17 -11.349 -1.753 -4.210 141 H ALA 18 H ALA 18 -9.547 -1.305 -1.323 142 HA ALA 18 HA ALA 18 -11.969 -2.778 -0.767 143 HB1 ALA 18 HB1 ALA 18 -10.546 -3.994 0.612 144 HB2 ALA 18 HB2 ALA 18 -9.675 -2.556 1.139 145 HB3 ALA 18 HB3 ALA 18 -9.365 -3.240 -0.457 146 H PHE 19 H PHE 19 -10.667 0.247 0.282 147 HA PHE 19 HA PHE 19 -12.732 0.386 2.426 148 HB2 PHE 19 HB2 PHE 19 -9.856 0.730 2.457 149 HB3 PHE 19 HB3 PHE 19 -10.681 2.165 3.062 150 HD1 PHE 19 HD1 PHE 19 -11.129 -1.556 3.296 151 HD2 PHE 19 HD2 PHE 19 -11.017 2.209 5.361 152 HE1 PHE 19 HE1 PHE 19 -11.576 -2.719 5.439 153 HE2 PHE 19 HE2 PHE 19 -11.462 1.044 7.506 154 HZ PHE 19 HZ PHE 19 -11.743 -1.420 7.545 155 HN1 NH2 20 HN1 NH2 20 -12.612 3.129 -0.449 156 HN2 NH2 20 HN2 NH2 20 -12.001 1.552 -0.580 Start of MODEL 8 1 H1 ACE 1 H1 ACE 1 12.845 -0.817 1.259 2 H2 ACE 1 H2 ACE 1 13.568 0.587 0.472 3 H3 ACE 1 H3 ACE 1 14.098 -1.039 0.038 4 H ASP 2 H ASP 2 13.275 -1.697 -1.877 5 HA ASP 2 HA ASP 2 11.082 -0.392 -3.192 6 HB2 ASP 2 HB2 ASP 2 13.111 -2.292 -3.744 7 HB3 ASP 2 HB3 ASP 2 11.579 -3.104 -4.060 8 H TRP 3 H TRP 3 11.625 -3.133 -1.141 9 HA TRP 3 HA TRP 3 9.036 -4.333 -1.267 10 HB2 TRP 3 HB2 TRP 3 9.950 -5.738 0.405 11 HB3 TRP 3 HB3 TRP 3 11.395 -5.155 -0.429 12 HD1 TRP 3 HD1 TRP 3 11.826 -2.395 0.646 13 HE1 TRP 3 HE1 TRP 3 12.220 -1.859 3.093 14 HE3 TRP 3 HE3 TRP 3 10.034 -6.672 2.763 15 HZ2 TRP 3 HZ2 TRP 3 11.931 -3.109 5.665 16 HZ3 TRP 3 HZ3 TRP 3 10.126 -6.984 5.222 17 HH2 TRP 3 HH2 TRP 3 11.072 -5.209 6.672 18 H PHE 4 H PHE 4 10.316 -1.533 0.313 19 HA PHE 4 HA PHE 4 8.437 -1.385 2.515 20 HB2 PHE 4 HB2 PHE 4 10.858 -0.427 2.121 21 HB3 PHE 4 HB3 PHE 4 9.997 0.898 1.343 22 HD1 PHE 4 HD1 PHE 4 9.629 -1.179 4.461 23 HD2 PHE 4 HD2 PHE 4 9.578 2.733 2.689 24 HE1 PHE 4 HE1 PHE 4 9.174 -0.178 6.685 25 HE2 PHE 4 HE2 PHE 4 9.121 3.735 4.912 26 HZ PHE 4 HZ PHE 4 8.922 2.280 6.910 27 H LYS 5 H LYS 5 8.988 0.589 -0.386 28 HA LYS 5 HA LYS 5 6.388 1.845 -0.267 29 HB2 LYS 5 HB2 LYS 5 8.833 1.960 -1.772 30 HB3 LYS 5 HB3 LYS 5 7.469 1.875 -2.889 31 HG2 LYS 5 HG2 LYS 5 7.083 4.058 -2.516 32 HG3 LYS 5 HG3 LYS 5 6.702 3.666 -0.839 33 HD2 LYS 5 HD2 LYS 5 8.450 5.158 -0.528 34 HD3 LYS 5 HD3 LYS 5 9.342 3.636 -0.594 35 HE2 LYS 5 HE2 LYS 5 10.325 4.166 -2.588 36 HE3 LYS 5 HE3 LYS 5 8.837 4.889 -3.232 37 HZ1 LYS 5 HZ1 LYS 5 10.695 6.491 -2.671 38 HZ2 LYS 5 HZ2 LYS 5 10.386 6.138 -1.039 39 HZ3 LYS 5 HZ3 LYS 5 9.178 6.842 -2.004 40 H ALA 6 H ALA 6 7.532 -1.237 -1.102 41 HA ALA 6 HA ALA 6 5.641 -1.847 -3.234 42 HB1 ALA 6 HB1 ALA 6 6.558 -4.211 -2.444 43 HB2 ALA 6 HB2 ALA 6 7.708 -3.190 -1.588 44 HB3 ALA 6 HB3 ALA 6 7.581 -3.083 -3.339 45 H PHE 7 H PHE 7 5.790 -2.410 0.293 46 HA PHE 7 HA PHE 7 3.236 -3.852 0.163 47 HB2 PHE 7 HB2 PHE 7 3.730 -4.523 2.402 48 HB3 PHE 7 HB3 PHE 7 5.262 -4.558 1.544 49 HD1 PHE 7 HD1 PHE 7 3.200 -2.045 3.464 50 HD2 PHE 7 HD2 PHE 7 7.085 -3.691 2.675 51 HE1 PHE 7 HE1 PHE 7 4.187 -0.520 5.144 52 HE2 PHE 7 HE2 PHE 7 8.067 -2.173 4.359 53 HZ PHE 7 HZ PHE 7 6.623 -0.584 5.594 54 H TYR 8 H TYR 8 4.534 -0.783 1.312 55 HA TYR 8 HA TYR 8 2.139 0.092 2.645 56 HB2 TYR 8 HB2 TYR 8 4.570 0.913 2.834 57 HB3 TYR 8 HB3 TYR 8 4.255 1.812 1.350 58 HD1 TYR 8 HD1 TYR 8 2.133 3.326 1.327 59 HD2 TYR 8 HD2 TYR 8 3.981 1.844 4.912 60 HE1 TYR 8 HE1 TYR 8 1.023 5.114 2.638 61 HE2 TYR 8 HE2 TYR 8 2.869 3.635 6.223 62 HH TYR 8 HH TYR 8 1.371 6.314 4.768 63 H ASP 9 H ASP 9 3.302 0.125 -0.666 64 HA ASP 9 HA ASP 9 1.273 1.978 -1.642 65 HB2 ASP 9 HB2 ASP 9 3.540 1.685 -2.638 66 HB3 ASP 9 HB3 ASP 9 3.106 0.030 -3.069 67 H LYS 10 H LYS 10 1.920 -1.512 -2.078 68 HA LYS 10 HA LYS 10 -0.418 -2.267 -3.442 69 HB2 LYS 10 HB2 LYS 10 1.422 -3.780 -3.067 70 HB3 LYS 10 HB3 LYS 10 1.281 -3.610 -1.317 71 HG2 LYS 10 HG2 LYS 10 -1.195 -4.500 -1.817 72 HG3 LYS 10 HG3 LYS 10 -0.376 -5.218 -3.204 73 HD2 LYS 10 HD2 LYS 10 0.625 -5.495 -0.360 74 HD3 LYS 10 HD3 LYS 10 -0.425 -6.682 -1.137 75 HE2 LYS 10 HE2 LYS 10 1.329 -7.589 -2.249 76 HE3 LYS 10 HE3 LYS 10 1.827 -5.997 -2.858 77 HZ1 LYS 10 HZ1 LYS 10 3.198 -5.648 -1.113 78 HZ2 LYS 10 HZ2 LYS 10 3.233 -7.346 -1.054 79 HZ3 LYS 10 HZ3 LYS 10 2.209 -6.477 -0.012 80 H VAL 11 H VAL 11 0.116 -2.270 0.099 81 HA VAL 11 HA VAL 11 -2.485 -2.934 0.930 82 HB VAL 11 HB VAL 11 -0.456 -1.100 2.130 83 HG11 VAL 11 HG11 VAL 11 -2.734 -2.629 3.390 84 HG12 VAL 11 HG12 VAL 11 -2.592 -0.876 3.275 85 HG13 VAL 11 HG13 VAL 11 -1.478 -1.784 4.293 86 HG21 VAL 11 HG21 VAL 11 -0.796 -3.948 2.938 87 HG22 VAL 11 HG22 VAL 11 0.662 -2.957 2.934 88 HG23 VAL 11 HG23 VAL 11 0.038 -3.612 1.421 89 H ALA 12 H ALA 12 -1.104 0.206 0.072 90 HA ALA 12 HA ALA 12 -3.371 1.790 0.806 91 HB1 ALA 12 HB1 ALA 12 -2.179 3.313 -0.980 92 HB2 ALA 12 HB2 ALA 12 -0.935 2.064 -0.893 93 HB3 ALA 12 HB3 ALA 12 -1.388 2.960 0.557 94 H GLU 13 H GLU 13 -2.656 -0.176 -1.980 95 HA GLU 13 HA GLU 13 -4.537 1.062 -3.775 96 HB2 GLU 13 HB2 GLU 13 -2.571 -0.527 -4.254 97 HB3 GLU 13 HB3 GLU 13 -3.653 -1.827 -3.751 98 HG2 GLU 13 HG2 GLU 13 -5.234 -0.388 -5.495 99 HG3 GLU 13 HG3 GLU 13 -3.640 -0.263 -6.241 100 H LYS 14 H LYS 14 -4.700 -1.466 -1.328 101 HA LYS 14 HA LYS 14 -7.465 -2.138 -1.958 102 HB2 LYS 14 HB2 LYS 14 -5.407 -2.918 0.098 103 HB3 LYS 14 HB3 LYS 14 -7.081 -3.453 0.252 104 HG2 LYS 14 HG2 LYS 14 -5.735 -3.811 -2.394 105 HG3 LYS 14 HG3 LYS 14 -5.287 -4.906 -1.086 106 HD2 LYS 14 HD2 LYS 14 -7.984 -4.955 -0.824 107 HD3 LYS 14 HD3 LYS 14 -7.854 -4.668 -2.560 108 HE2 LYS 14 HE2 LYS 14 -7.205 -6.810 -2.929 109 HE3 LYS 14 HE3 LYS 14 -5.953 -6.700 -1.677 110 HZ1 LYS 14 HZ1 LYS 14 -7.656 -6.971 0.011 111 HZ2 LYS 14 HZ2 LYS 14 -7.675 -8.292 -1.056 112 HZ3 LYS 14 HZ3 LYS 14 -8.859 -7.080 -1.180 113 H PHE 15 H PHE 15 -5.711 0.109 0.001 114 HA PHE 15 HA PHE 15 -7.863 0.585 1.884 115 HB2 PHE 15 HB2 PHE 15 -5.319 0.989 2.097 116 HB3 PHE 15 HB3 PHE 15 -5.607 2.449 1.158 117 HD1 PHE 15 HD1 PHE 15 -7.989 1.012 3.637 118 HD2 PHE 15 HD2 PHE 15 -5.071 4.066 2.838 119 HE1 PHE 15 HE1 PHE 15 -8.669 2.205 5.700 120 HE2 PHE 15 HE2 PHE 15 -5.755 5.258 4.903 121 HZ PHE 15 HZ PHE 15 -7.554 4.327 6.334 122 H LYS 16 H LYS 16 -6.871 1.820 -1.220 123 HA LYS 16 HA LYS 16 -8.705 4.085 -1.198 124 HB2 LYS 16 HB2 LYS 16 -7.132 2.689 -3.388 125 HB3 LYS 16 HB3 LYS 16 -7.947 4.244 -3.568 126 HG2 LYS 16 HG2 LYS 16 -5.932 3.807 -1.369 127 HG3 LYS 16 HG3 LYS 16 -5.412 4.257 -2.993 128 HD2 LYS 16 HD2 LYS 16 -7.647 5.854 -1.879 129 HD3 LYS 16 HD3 LYS 16 -6.086 6.072 -1.088 130 HE2 LYS 16 HE2 LYS 16 -5.662 7.549 -2.779 131 HE3 LYS 16 HE3 LYS 16 -5.405 6.103 -3.776 132 HZ1 LYS 16 HZ1 LYS 16 -7.110 7.574 -4.722 133 HZ2 LYS 16 HZ2 LYS 16 -8.036 7.405 -3.308 134 HZ3 LYS 16 HZ3 LYS 16 -7.746 6.058 -4.301 135 H GLU 17 H GLU 17 -8.696 0.734 -2.197 136 HA GLU 17 HA GLU 17 -11.279 1.013 -3.603 137 HB2 GLU 17 HB2 GLU 17 -9.162 -1.072 -3.238 138 HB3 GLU 17 HB3 GLU 17 -10.774 -1.573 -3.750 139 HG2 GLU 17 HG2 GLU 17 -10.432 0.485 -5.439 140 HG3 GLU 17 HG3 GLU 17 -8.741 0.037 -5.211 141 H ALA 18 H ALA 18 -9.966 -1.138 -1.089 142 HA ALA 18 HA ALA 18 -12.364 -2.134 -0.036 143 HB1 ALA 18 HB1 ALA 18 -9.864 -2.640 0.449 144 HB2 ALA 18 HB2 ALA 18 -10.987 -2.768 1.803 145 HB3 ALA 18 HB3 ALA 18 -9.969 -1.338 1.633 146 H PHE 19 H PHE 19 -10.940 1.064 0.323 147 HA PHE 19 HA PHE 19 -13.272 1.842 1.992 148 HB2 PHE 19 HB2 PHE 19 -10.341 2.165 2.449 149 HB3 PHE 19 HB3 PHE 19 -11.425 3.428 3.032 150 HD1 PHE 19 HD1 PHE 19 -10.600 -0.182 3.258 151 HD2 PHE 19 HD2 PHE 19 -12.899 3.056 4.894 152 HE1 PHE 19 HE1 PHE 19 -11.189 -1.589 5.214 153 HE2 PHE 19 HE2 PHE 19 -13.487 1.649 6.852 154 HZ PHE 19 HZ PHE 19 -12.632 -0.673 7.011 155 HN1 NH2 20 HN1 NH2 20 -12.734 5.266 0.593 156 HN2 NH2 20 HN2 NH2 20 -12.790 4.587 2.147 Start of MODEL 9 1 H1 ACE 1 H1 ACE 1 13.410 -0.414 1.078 2 H2 ACE 1 H2 ACE 1 14.502 -0.577 -0.298 3 H3 ACE 1 H3 ACE 1 13.738 -2.007 0.396 4 H ASP 2 H ASP 2 13.301 -1.904 -2.170 5 HA ASP 2 HA ASP 2 11.090 -0.280 -3.031 6 HB2 ASP 2 HB2 ASP 2 12.023 -2.999 -4.023 7 HB3 ASP 2 HB3 ASP 2 11.146 -1.782 -4.950 8 H TRP 3 H TRP 3 11.619 -3.312 -1.419 9 HA TRP 3 HA TRP 3 9.001 -4.410 -1.523 10 HB2 TRP 3 HB2 TRP 3 9.902 -5.963 0.034 11 HB3 TRP 3 HB3 TRP 3 11.325 -5.397 -0.845 12 HD1 TRP 3 HD1 TRP 3 11.966 -2.740 0.379 13 HE1 TRP 3 HE1 TRP 3 12.560 -2.403 2.822 14 HE3 TRP 3 HE3 TRP 3 10.054 -7.047 2.324 15 HZ2 TRP 3 HZ2 TRP 3 12.340 -3.808 5.325 16 HZ3 TRP 3 HZ3 TRP 3 10.275 -7.533 4.745 17 HH2 TRP 3 HH2 TRP 3 11.415 -5.920 6.247 18 H PHE 4 H PHE 4 10.401 -1.823 0.308 19 HA PHE 4 HA PHE 4 8.432 -1.851 2.465 20 HB2 PHE 4 HB2 PHE 4 10.731 -1.081 2.830 21 HB3 PHE 4 HB3 PHE 4 10.553 0.119 1.551 22 HD1 PHE 4 HD1 PHE 4 8.362 -0.936 4.411 23 HD2 PHE 4 HD2 PHE 4 10.453 2.266 2.455 24 HE1 PHE 4 HE1 PHE 4 7.426 0.675 6.047 25 HE2 PHE 4 HE2 PHE 4 9.517 3.877 4.091 26 HZ PHE 4 HZ PHE 4 8.004 3.081 5.887 27 H LYS 5 H LYS 5 9.323 0.468 -0.088 28 HA LYS 5 HA LYS 5 6.865 1.943 0.019 29 HB2 LYS 5 HB2 LYS 5 8.743 2.942 -1.059 30 HB3 LYS 5 HB3 LYS 5 9.063 1.493 -2.013 31 HG2 LYS 5 HG2 LYS 5 7.369 1.945 -3.528 32 HG3 LYS 5 HG3 LYS 5 6.427 2.869 -2.357 33 HD2 LYS 5 HD2 LYS 5 7.491 4.814 -2.849 34 HD3 LYS 5 HD3 LYS 5 9.067 4.029 -2.961 35 HE2 LYS 5 HE2 LYS 5 8.605 3.260 -5.213 36 HE3 LYS 5 HE3 LYS 5 6.922 3.814 -5.103 37 HZ1 LYS 5 HZ1 LYS 5 9.201 5.642 -4.632 38 HZ2 LYS 5 HZ2 LYS 5 7.584 6.038 -4.971 39 HZ3 LYS 5 HZ3 LYS 5 8.576 5.393 -6.189 40 H ALA 6 H ALA 6 7.764 -1.175 -1.121 41 HA ALA 6 HA ALA 6 5.690 -1.474 -3.146 42 HB1 ALA 6 HB1 ALA 6 7.586 -2.809 -3.428 43 HB2 ALA 6 HB2 ALA 6 6.439 -3.942 -2.712 44 HB3 ALA 6 HB3 ALA 6 7.677 -3.186 -1.709 45 H PHE 7 H PHE 7 5.975 -1.941 0.306 46 HA PHE 7 HA PHE 7 3.575 -3.579 0.547 47 HB2 PHE 7 HB2 PHE 7 5.355 -2.116 2.512 48 HB3 PHE 7 HB3 PHE 7 4.055 -3.206 2.983 49 HD1 PHE 7 HD1 PHE 7 4.962 -4.733 0.124 50 HD2 PHE 7 HD2 PHE 7 6.678 -3.854 3.963 51 HE1 PHE 7 HE1 PHE 7 6.483 -6.670 -0.114 52 HE2 PHE 7 HE2 PHE 7 8.201 -5.790 3.724 53 HZ PHE 7 HZ PHE 7 8.107 -7.201 1.685 54 H TYR 8 H TYR 8 4.504 -0.295 1.594 55 HA TYR 8 HA TYR 8 1.924 0.553 2.426 56 HB2 TYR 8 HB2 TYR 8 4.050 1.682 2.943 57 HB3 TYR 8 HB3 TYR 8 4.255 2.091 1.240 58 HD1 TYR 8 HD1 TYR 8 1.547 2.329 3.837 59 HD2 TYR 8 HD2 TYR 8 3.679 4.261 0.648 60 HE1 TYR 8 HE1 TYR 8 0.179 4.372 4.161 61 HE2 TYR 8 HE2 TYR 8 2.311 6.305 0.972 62 HH TYR 8 HH TYR 8 0.696 7.041 3.569 63 H ASP 9 H ASP 9 3.338 0.234 -0.759 64 HA ASP 9 HA ASP 9 1.458 1.962 -2.130 65 HB2 ASP 9 HB2 ASP 9 3.673 1.478 -3.012 66 HB3 ASP 9 HB3 ASP 9 3.330 -0.252 -3.012 67 H LYS 10 H LYS 10 1.839 -1.601 -2.040 68 HA LYS 10 HA LYS 10 -0.582 -2.206 -3.415 69 HB2 LYS 10 HB2 LYS 10 0.939 -3.792 -1.325 70 HB3 LYS 10 HB3 LYS 10 -0.158 -4.457 -2.534 71 HG2 LYS 10 HG2 LYS 10 1.850 -2.760 -3.769 72 HG3 LYS 10 HG3 LYS 10 2.598 -4.054 -2.833 73 HD2 LYS 10 HD2 LYS 10 1.983 -5.609 -4.344 74 HD3 LYS 10 HD3 LYS 10 0.316 -5.034 -4.342 75 HE2 LYS 10 HE2 LYS 10 0.659 -4.125 -6.387 76 HE3 LYS 10 HE3 LYS 10 1.905 -3.070 -5.689 77 HZ1 LYS 10 HZ1 LYS 10 2.541 -5.897 -6.152 78 HZ2 LYS 10 HZ2 LYS 10 3.567 -4.544 -6.167 79 HZ3 LYS 10 HZ3 LYS 10 2.538 -4.848 -7.484 80 H VAL 11 H VAL 11 0.115 -2.164 0.106 81 HA VAL 11 HA VAL 11 -2.465 -2.886 1.010 82 HB VAL 11 HB VAL 11 -1.702 -1.771 3.109 83 HG11 VAL 11 HG11 VAL 11 -0.242 -3.470 3.502 84 HG12 VAL 11 HG12 VAL 11 0.811 -2.997 2.170 85 HG13 VAL 11 HG13 VAL 11 -0.629 -3.967 1.855 86 HG21 VAL 11 HG21 VAL 11 0.791 -0.891 2.792 87 HG22 VAL 11 HG22 VAL 11 -0.587 0.184 2.552 88 HG23 VAL 11 HG23 VAL 11 0.215 -0.546 1.163 89 H ALA 12 H ALA 12 -1.145 0.396 0.410 90 HA ALA 12 HA ALA 12 -3.514 1.812 1.137 91 HB1 ALA 12 HB1 ALA 12 -1.229 2.436 -0.733 92 HB2 ALA 12 HB2 ALA 12 -1.331 2.846 0.980 93 HB3 ALA 12 HB3 ALA 12 -2.409 3.624 -0.181 94 H GLU 13 H GLU 13 -2.625 0.055 -1.727 95 HA GLU 13 HA GLU 13 -4.540 1.328 -3.479 96 HB2 GLU 13 HB2 GLU 13 -3.055 -1.311 -3.526 97 HB3 GLU 13 HB3 GLU 13 -4.019 -0.711 -4.876 98 HG2 GLU 13 HG2 GLU 13 -2.046 1.202 -3.766 99 HG3 GLU 13 HG3 GLU 13 -1.367 -0.197 -4.598 100 H LYS 14 H LYS 14 -4.583 -1.337 -1.205 101 HA LYS 14 HA LYS 14 -7.184 -2.306 -2.058 102 HB2 LYS 14 HB2 LYS 14 -5.568 -3.845 -1.095 103 HB3 LYS 14 HB3 LYS 14 -5.364 -2.809 0.318 104 HG2 LYS 14 HG2 LYS 14 -7.493 -3.341 1.169 105 HG3 LYS 14 HG3 LYS 14 -8.073 -3.921 -0.391 106 HD2 LYS 14 HD2 LYS 14 -7.527 -6.005 0.268 107 HD3 LYS 14 HD3 LYS 14 -5.833 -5.515 0.197 108 HE2 LYS 14 HE2 LYS 14 -6.597 -4.450 2.614 109 HE3 LYS 14 HE3 LYS 14 -7.554 -5.944 2.556 110 HZ1 LYS 14 HZ1 LYS 14 -5.658 -7.234 2.187 111 HZ2 LYS 14 HZ2 LYS 14 -5.173 -6.141 3.393 112 HZ3 LYS 14 HZ3 LYS 14 -4.700 -5.895 1.780 113 H PHE 15 H PHE 15 -5.795 -0.045 0.204 114 HA PHE 15 HA PHE 15 -8.159 0.309 1.827 115 HB2 PHE 15 HB2 PHE 15 -5.542 1.675 1.360 116 HB3 PHE 15 HB3 PHE 15 -6.800 2.555 2.230 117 HD1 PHE 15 HD1 PHE 15 -6.050 -1.105 2.218 118 HD2 PHE 15 HD2 PHE 15 -6.098 2.545 4.483 119 HE1 PHE 15 HE1 PHE 15 -5.518 -2.377 4.280 120 HE2 PHE 15 HE2 PHE 15 -5.566 1.272 6.545 121 HZ PHE 15 HZ PHE 15 -5.277 -1.189 6.443 122 H LYS 16 H LYS 16 -6.917 1.659 -1.145 123 HA LYS 16 HA LYS 16 -8.817 3.845 -1.306 124 HB2 LYS 16 HB2 LYS 16 -7.089 2.410 -3.345 125 HB3 LYS 16 HB3 LYS 16 -7.948 3.919 -3.655 126 HG2 LYS 16 HG2 LYS 16 -6.451 4.156 -1.206 127 HG3 LYS 16 HG3 LYS 16 -5.381 3.610 -2.498 128 HD2 LYS 16 HD2 LYS 16 -6.088 5.471 -3.918 129 HD3 LYS 16 HD3 LYS 16 -7.248 5.994 -2.695 130 HE2 LYS 16 HE2 LYS 16 -4.696 5.737 -1.418 131 HE3 LYS 16 HE3 LYS 16 -4.488 6.709 -2.890 132 HZ1 LYS 16 HZ1 LYS 16 -6.365 7.152 -0.647 133 HZ2 LYS 16 HZ2 LYS 16 -6.642 7.836 -2.178 134 HZ3 LYS 16 HZ3 LYS 16 -5.238 8.235 -1.309 135 H GLU 17 H GLU 17 -8.702 0.471 -2.241 136 HA GLU 17 HA GLU 17 -11.303 0.693 -3.648 137 HB2 GLU 17 HB2 GLU 17 -9.214 -1.482 -3.402 138 HB3 GLU 17 HB3 GLU 17 -10.707 -1.654 -4.326 139 HG2 GLU 17 HG2 GLU 17 -9.994 -0.262 -5.999 140 HG3 GLU 17 HG3 GLU 17 -9.087 0.770 -4.894 141 H ALA 18 H ALA 18 -10.057 0.000 -0.599 142 HA ALA 18 HA ALA 18 -12.050 -2.027 0.137 143 HB1 ALA 18 HB1 ALA 18 -9.851 -2.303 1.027 144 HB2 ALA 18 HB2 ALA 18 -10.809 -1.691 2.375 145 HB3 ALA 18 HB3 ALA 18 -9.749 -0.603 1.481 146 H PHE 19 H PHE 19 -11.581 1.410 0.300 147 HA PHE 19 HA PHE 19 -13.968 1.663 2.063 148 HB2 PHE 19 HB2 PHE 19 -11.527 3.400 1.664 149 HB3 PHE 19 HB3 PHE 19 -12.919 3.886 2.632 150 HD1 PHE 19 HD1 PHE 19 -10.626 0.938 2.229 151 HD2 PHE 19 HD2 PHE 19 -12.863 3.435 4.915 152 HE1 PHE 19 HE1 PHE 19 -9.733 -0.338 4.158 153 HE2 PHE 19 HE2 PHE 19 -11.970 2.158 6.845 154 HZ PHE 19 HZ PHE 19 -10.406 0.271 6.466 155 HN1 NH2 20 HN1 NH2 20 -13.761 4.494 -0.894 156 HN2 NH2 20 HN2 NH2 20 -12.442 4.235 0.142 Start of MODEL 10 1 H1 ACE 1 H1 ACE 1 13.734 -1.517 -0.029 2 H2 ACE 1 H2 ACE 1 13.393 -3.242 0.113 3 H3 ACE 1 H3 ACE 1 12.707 -2.112 1.278 4 H ASP 2 H ASP 2 12.074 -3.836 -1.495 5 HA ASP 2 HA ASP 2 10.246 -2.031 -2.818 6 HB2 ASP 2 HB2 ASP 2 10.520 -5.056 -2.784 7 HB3 ASP 2 HB3 ASP 2 9.557 -4.145 -3.950 8 H TRP 3 H TRP 3 10.218 -3.456 0.183 9 HA TRP 3 HA TRP 3 7.353 -3.992 0.255 10 HB2 TRP 3 HB2 TRP 3 9.289 -4.185 2.549 11 HB3 TRP 3 HB3 TRP 3 7.866 -5.190 2.221 12 HD1 TRP 3 HD1 TRP 3 8.425 -5.618 -0.864 13 HE1 TRP 3 HE1 TRP 3 10.329 -7.106 -1.651 14 HE3 TRP 3 HE3 TRP 3 11.176 -5.748 3.396 15 HZ2 TRP 3 HZ2 TRP 3 12.739 -8.285 -0.574 16 HZ3 TRP 3 HZ3 TRP 3 13.275 -7.074 3.512 17 HH2 TRP 3 HH2 TRP 3 14.056 -8.347 1.529 18 H PHE 4 H PHE 4 9.754 -1.687 1.110 19 HA PHE 4 HA PHE 4 8.073 -0.120 2.873 20 HB2 PHE 4 HB2 PHE 4 10.765 -0.104 1.742 21 HB3 PHE 4 HB3 PHE 4 10.054 1.510 1.817 22 HD1 PHE 4 HD1 PHE 4 9.293 -1.317 4.099 23 HD2 PHE 4 HD2 PHE 4 11.314 2.441 3.621 24 HE1 PHE 4 HE1 PHE 4 9.721 -1.239 6.540 25 HE2 PHE 4 HE2 PHE 4 11.744 2.522 6.062 26 HZ PHE 4 HZ PHE 4 10.947 0.681 7.523 27 H LYS 5 H LYS 5 9.149 0.007 -0.513 28 HA LYS 5 HA LYS 5 7.243 2.161 -1.099 29 HB2 LYS 5 HB2 LYS 5 8.484 2.358 -3.160 30 HB3 LYS 5 HB3 LYS 5 9.636 2.165 -1.839 31 HG2 LYS 5 HG2 LYS 5 9.873 -0.217 -2.353 32 HG3 LYS 5 HG3 LYS 5 8.662 -0.082 -3.628 33 HD2 LYS 5 HD2 LYS 5 11.181 1.587 -3.616 34 HD3 LYS 5 HD3 LYS 5 11.095 0.007 -4.397 35 HE2 LYS 5 HE2 LYS 5 9.473 0.741 -5.969 36 HE3 LYS 5 HE3 LYS 5 9.081 2.183 -5.008 37 HZ1 LYS 5 HZ1 LYS 5 11.751 1.623 -6.185 38 HZ2 LYS 5 HZ2 LYS 5 11.277 3.034 -5.366 39 HZ3 LYS 5 HZ3 LYS 5 10.602 2.661 -6.880 40 H ALA 6 H ALA 6 7.838 -1.252 -2.299 41 HA ALA 6 HA ALA 6 5.513 -1.015 -4.037 42 HB1 ALA 6 HB1 ALA 6 6.495 -3.694 -3.334 43 HB2 ALA 6 HB2 ALA 6 7.723 -2.590 -3.957 44 HB3 ALA 6 HB3 ALA 6 6.286 -2.944 -4.918 45 H PHE 7 H PHE 7 5.985 -1.916 -0.707 46 HA PHE 7 HA PHE 7 3.347 -3.236 -0.620 47 HB2 PHE 7 HB2 PHE 7 5.817 -3.338 0.823 48 HB3 PHE 7 HB3 PHE 7 4.493 -3.050 1.942 49 HD1 PHE 7 HD1 PHE 7 4.122 -4.827 -1.278 50 HD2 PHE 7 HD2 PHE 7 4.541 -5.245 2.976 51 HE1 PHE 7 HE1 PHE 7 3.499 -7.220 -1.453 52 HE2 PHE 7 HE2 PHE 7 3.916 -7.639 2.803 53 HZ PHE 7 HZ PHE 7 3.396 -8.626 0.588 54 H TYR 8 H TYR 8 5.030 -0.348 0.698 55 HA TYR 8 HA TYR 8 2.848 0.591 2.281 56 HB2 TYR 8 HB2 TYR 8 5.210 1.407 2.307 57 HB3 TYR 8 HB3 TYR 8 4.943 2.149 0.731 58 HD1 TYR 8 HD1 TYR 8 2.225 2.034 3.202 59 HD2 TYR 8 HD2 TYR 8 5.444 4.402 1.619 60 HE1 TYR 8 HE1 TYR 8 1.298 4.042 4.317 61 HE2 TYR 8 HE2 TYR 8 4.514 6.408 2.738 62 HH TYR 8 HH TYR 8 3.057 6.925 4.662 63 H ASP 9 H ASP 9 3.567 0.750 -1.161 64 HA ASP 9 HA ASP 9 1.421 2.618 -1.796 65 HB2 ASP 9 HB2 ASP 9 3.346 0.863 -3.305 66 HB3 ASP 9 HB3 ASP 9 2.055 1.718 -4.151 67 H LYS 10 H LYS 10 1.981 -0.888 -2.140 68 HA LYS 10 HA LYS 10 -0.386 -1.693 -3.401 69 HB2 LYS 10 HB2 LYS 10 1.445 -3.201 -2.877 70 HB3 LYS 10 HB3 LYS 10 1.214 -2.942 -1.146 71 HG2 LYS 10 HG2 LYS 10 -1.115 -3.880 -1.397 72 HG3 LYS 10 HG3 LYS 10 -0.697 -4.312 -3.055 73 HD2 LYS 10 HD2 LYS 10 -0.046 -6.276 -2.084 74 HD3 LYS 10 HD3 LYS 10 1.430 -5.369 -1.750 75 HE2 LYS 10 HE2 LYS 10 0.717 -4.861 0.493 76 HE3 LYS 10 HE3 LYS 10 -0.924 -5.453 0.167 77 HZ1 LYS 10 HZ1 LYS 10 1.415 -6.942 0.851 78 HZ2 LYS 10 HZ2 LYS 10 0.739 -7.497 -0.607 79 HZ3 LYS 10 HZ3 LYS 10 -0.203 -7.449 0.804 80 H VAL 11 H VAL 11 0.139 -1.356 0.132 81 HA VAL 11 HA VAL 11 -2.509 -1.974 0.928 82 HB VAL 11 HB VAL 11 -1.824 -0.663 2.993 83 HG11 VAL 11 HG11 VAL 11 -0.194 -2.843 1.728 84 HG12 VAL 11 HG12 VAL 11 -1.271 -2.924 3.121 85 HG13 VAL 11 HG13 VAL 11 0.317 -2.174 3.277 86 HG21 VAL 11 HG21 VAL 11 0.248 0.194 1.066 87 HG22 VAL 11 HG22 VAL 11 0.863 -0.284 2.645 88 HG23 VAL 11 HG23 VAL 11 -0.338 1.001 2.517 89 H ALA 12 H ALA 12 -1.065 1.296 0.399 90 HA ALA 12 HA ALA 12 -3.319 2.859 0.937 91 HB1 ALA 12 HB1 ALA 12 -2.294 4.474 -0.547 92 HB2 ALA 12 HB2 ALA 12 -1.416 3.196 -1.390 93 HB3 ALA 12 HB3 ALA 12 -1.010 3.594 0.282 94 H GLU 13 H GLU 13 -2.674 0.887 -1.916 95 HA GLU 13 HA GLU 13 -5.019 1.861 -3.334 96 HB2 GLU 13 HB2 GLU 13 -2.659 0.398 -3.862 97 HB3 GLU 13 HB3 GLU 13 -4.010 -0.664 -4.262 98 HG2 GLU 13 HG2 GLU 13 -4.466 0.520 -6.122 99 HG3 GLU 13 HG3 GLU 13 -4.543 2.019 -5.198 100 H LYS 14 H LYS 14 -4.309 -0.569 -0.979 101 HA LYS 14 HA LYS 14 -6.684 -2.154 -1.542 102 HB2 LYS 14 HB2 LYS 14 -4.788 -3.337 -0.699 103 HB3 LYS 14 HB3 LYS 14 -4.498 -2.123 0.546 104 HG2 LYS 14 HG2 LYS 14 -7.143 -3.085 0.935 105 HG3 LYS 14 HG3 LYS 14 -6.114 -4.496 0.702 106 HD2 LYS 14 HD2 LYS 14 -4.562 -3.652 2.430 107 HD3 LYS 14 HD3 LYS 14 -5.606 -2.251 2.677 108 HE2 LYS 14 HE2 LYS 14 -7.489 -3.887 3.214 109 HE3 LYS 14 HE3 LYS 14 -6.250 -5.158 3.252 110 HZ1 LYS 14 HZ1 LYS 14 -6.732 -3.929 5.424 111 HZ2 LYS 14 HZ2 LYS 14 -5.898 -2.623 4.729 112 HZ3 LYS 14 HZ3 LYS 14 -5.108 -4.108 4.968 113 H PHE 15 H PHE 15 -5.704 0.517 0.460 114 HA PHE 15 HA PHE 15 -8.047 0.347 2.187 115 HB2 PHE 15 HB2 PHE 15 -5.756 2.249 1.737 116 HB3 PHE 15 HB3 PHE 15 -7.116 2.727 2.752 117 HD1 PHE 15 HD1 PHE 15 -7.736 1.281 4.742 118 HD2 PHE 15 HD2 PHE 15 -4.088 0.763 2.537 119 HE1 PHE 15 HE1 PHE 15 -6.773 -0.003 6.636 120 HE2 PHE 15 HE2 PHE 15 -3.126 -0.521 4.427 121 HZ PHE 15 HZ PHE 15 -4.467 -0.904 6.478 122 H LYS 16 H LYS 16 -6.999 1.945 -0.732 123 HA LYS 16 HA LYS 16 -9.362 3.674 -0.857 124 HB2 LYS 16 HB2 LYS 16 -8.128 4.764 -2.459 125 HB3 LYS 16 HB3 LYS 16 -6.803 3.825 -1.778 126 HG2 LYS 16 HG2 LYS 16 -6.640 3.431 -4.101 127 HG3 LYS 16 HG3 LYS 16 -7.481 2.003 -3.495 128 HD2 LYS 16 HD2 LYS 16 -9.299 2.475 -4.738 129 HD3 LYS 16 HD3 LYS 16 -9.378 4.108 -4.075 130 HE2 LYS 16 HE2 LYS 16 -7.693 3.189 -6.433 131 HE3 LYS 16 HE3 LYS 16 -9.057 4.326 -6.469 132 HZ1 LYS 16 HZ1 LYS 16 -7.575 5.411 -4.556 133 HZ2 LYS 16 HZ2 LYS 16 -7.417 5.837 -6.193 134 HZ3 LYS 16 HZ3 LYS 16 -6.341 4.723 -5.494 135 H GLU 17 H GLU 17 -8.410 0.519 -1.875 136 HA GLU 17 HA GLU 17 -10.682 0.299 -3.763 137 HB2 GLU 17 HB2 GLU 17 -8.288 -1.432 -3.111 138 HB3 GLU 17 HB3 GLU 17 -9.533 -1.895 -4.271 139 HG2 GLU 17 HG2 GLU 17 -8.379 0.816 -4.621 140 HG3 GLU 17 HG3 GLU 17 -7.300 -0.533 -4.974 141 H ALA 18 H ALA 18 -9.194 -1.646 -1.164 142 HA ALA 18 HA ALA 18 -11.503 -3.254 -0.654 143 HB1 ALA 18 HB1 ALA 18 -8.895 -3.297 0.005 144 HB2 ALA 18 HB2 ALA 18 -10.101 -4.170 0.950 145 HB3 ALA 18 HB3 ALA 18 -9.530 -2.590 1.491 146 H PHE 19 H PHE 19 -10.605 -0.018 0.255 147 HA PHE 19 HA PHE 19 -13.029 0.150 1.969 148 HB2 PHE 19 HB2 PHE 19 -10.248 0.589 2.573 149 HB3 PHE 19 HB3 PHE 19 -11.163 2.079 2.806 150 HD1 PHE 19 HD1 PHE 19 -13.701 1.431 3.792 151 HD2 PHE 19 HD2 PHE 19 -10.004 -0.623 4.541 152 HE1 PHE 19 HE1 PHE 19 -14.631 0.528 5.906 153 HE2 PHE 19 HE2 PHE 19 -10.934 -1.525 6.655 154 HZ PHE 19 HZ PHE 19 -13.248 -0.949 7.338 155 HN1 NH2 20 HN1 NH2 20 -13.903 3.237 0.440 156 HN2 NH2 20 HN2 NH2 20 -14.279 2.096 1.638 Start of MODEL 11 1 H1 ACE 1 H1 ACE 1 12.412 0.403 1.682 2 H2 ACE 1 H2 ACE 1 13.838 0.356 0.646 3 H3 ACE 1 H3 ACE 1 13.059 -1.144 1.141 4 H ASP 2 H ASP 2 13.049 -1.464 -1.264 5 HA ASP 2 HA ASP 2 11.034 0.064 -2.752 6 HB2 ASP 2 HB2 ASP 2 11.803 -1.259 -4.604 7 HB3 ASP 2 HB3 ASP 2 13.255 -0.971 -3.645 8 H TRP 3 H TRP 3 11.704 -2.993 -1.231 9 HA TRP 3 HA TRP 3 9.169 -4.248 -1.648 10 HB2 TRP 3 HB2 TRP 3 10.075 -5.759 0.122 11 HB3 TRP 3 HB3 TRP 3 11.324 -5.391 -1.080 12 HD1 TRP 3 HD1 TRP 3 10.040 -4.107 2.295 13 HE1 TRP 3 HE1 TRP 3 11.945 -2.955 3.515 14 HE3 TRP 3 HE3 TRP 3 13.722 -4.546 -1.214 15 HZ2 TRP 3 HZ2 TRP 3 14.730 -2.359 3.134 16 HZ3 TRP 3 HZ3 TRP 3 16.000 -3.683 -0.749 17 HH2 TRP 3 HH2 TRP 3 16.507 -2.590 1.418 18 H PHE 4 H PHE 4 10.508 -1.873 0.491 19 HA PHE 4 HA PHE 4 8.576 -2.040 2.636 20 HB2 PHE 4 HB2 PHE 4 10.827 -1.082 2.897 21 HB3 PHE 4 HB3 PHE 4 10.475 0.128 1.662 22 HD1 PHE 4 HD1 PHE 4 8.287 1.570 2.115 23 HD2 PHE 4 HD2 PHE 4 10.530 -0.502 5.131 24 HE1 PHE 4 HE1 PHE 4 7.324 3.059 3.852 25 HE2 PHE 4 HE2 PHE 4 9.569 0.986 6.870 26 HZ PHE 4 HZ PHE 4 7.965 2.764 6.230 27 H LYS 5 H LYS 5 9.147 0.252 -0.007 28 HA LYS 5 HA LYS 5 6.547 1.503 0.216 29 HB2 LYS 5 HB2 LYS 5 9.031 1.858 -1.132 30 HB3 LYS 5 HB3 LYS 5 7.763 1.809 -2.357 31 HG2 LYS 5 HG2 LYS 5 8.060 4.110 -1.594 32 HG3 LYS 5 HG3 LYS 5 6.492 3.512 -1.053 33 HD2 LYS 5 HD2 LYS 5 7.095 3.534 1.149 34 HD3 LYS 5 HD3 LYS 5 8.749 3.023 0.802 35 HE2 LYS 5 HE2 LYS 5 9.499 5.192 0.496 36 HE3 LYS 5 HE3 LYS 5 7.921 5.764 -0.083 37 HZ1 LYS 5 HZ1 LYS 5 7.234 4.985 2.332 38 HZ2 LYS 5 HZ2 LYS 5 7.818 6.552 2.030 39 HZ3 LYS 5 HZ3 LYS 5 8.857 5.364 2.657 40 H ALA 6 H ALA 6 7.628 -1.512 -0.850 41 HA ALA 6 HA ALA 6 5.847 -1.826 -3.144 42 HB1 ALA 6 HB1 ALA 6 6.598 -4.220 -2.853 43 HB2 ALA 6 HB2 ALA 6 7.494 -3.683 -1.438 44 HB3 ALA 6 HB3 ALA 6 7.908 -3.058 -3.030 45 H PHE 7 H PHE 7 5.735 -2.504 0.321 46 HA PHE 7 HA PHE 7 3.173 -3.906 0.063 47 HB2 PHE 7 HB2 PHE 7 3.459 -4.339 2.416 48 HB3 PHE 7 HB3 PHE 7 5.051 -4.512 1.683 49 HD1 PHE 7 HD1 PHE 7 2.880 -1.877 3.252 50 HD2 PHE 7 HD2 PHE 7 6.859 -3.392 2.675 51 HE1 PHE 7 HE1 PHE 7 3.758 -0.153 4.797 52 HE2 PHE 7 HE2 PHE 7 7.732 -1.662 4.223 53 HZ PHE 7 HZ PHE 7 6.185 -0.043 5.279 54 H TYR 8 H TYR 8 4.471 -0.782 0.947 55 HA TYR 8 HA TYR 8 2.086 0.282 2.142 56 HB2 TYR 8 HB2 TYR 8 4.652 0.953 2.104 57 HB3 TYR 8 HB3 TYR 8 4.143 1.931 0.734 58 HD1 TYR 8 HD1 TYR 8 1.320 1.664 2.820 59 HD2 TYR 8 HD2 TYR 8 5.149 3.607 2.588 60 HE1 TYR 8 HE1 TYR 8 0.532 3.409 4.383 61 HE2 TYR 8 HE2 TYR 8 4.352 5.354 4.150 62 HH TYR 8 HH TYR 8 2.678 6.064 5.412 63 H ASP 9 H ASP 9 3.295 -0.028 -1.128 64 HA ASP 9 HA ASP 9 1.402 1.855 -2.298 65 HB2 ASP 9 HB2 ASP 9 3.527 1.536 -3.360 66 HB3 ASP 9 HB3 ASP 9 3.334 -0.217 -3.362 67 H LYS 10 H LYS 10 1.823 -1.700 -2.552 68 HA LYS 10 HA LYS 10 -0.626 -2.256 -3.854 69 HB2 LYS 10 HB2 LYS 10 1.558 -3.612 -2.785 70 HB3 LYS 10 HB3 LYS 10 0.171 -4.255 -1.905 71 HG2 LYS 10 HG2 LYS 10 -0.852 -4.241 -4.404 72 HG3 LYS 10 HG3 LYS 10 0.854 -4.480 -4.785 73 HD2 LYS 10 HD2 LYS 10 0.678 -6.644 -4.205 74 HD3 LYS 10 HD3 LYS 10 0.217 -6.162 -2.572 75 HE2 LYS 10 HE2 LYS 10 -1.936 -5.898 -4.590 76 HE3 LYS 10 HE3 LYS 10 -1.435 -7.564 -4.231 77 HZ1 LYS 10 HZ1 LYS 10 -1.998 -5.514 -2.153 78 HZ2 LYS 10 HZ2 LYS 10 -1.698 -7.170 -1.905 79 HZ3 LYS 10 HZ3 LYS 10 -3.132 -6.668 -2.666 80 H VAL 11 H VAL 11 0.104 -2.202 -0.342 81 HA VAL 11 HA VAL 11 -2.499 -2.885 0.572 82 HB VAL 11 HB VAL 11 -0.180 -2.630 1.743 83 HG11 VAL 11 HG11 VAL 11 0.132 -0.243 1.260 84 HG12 VAL 11 HG12 VAL 11 0.055 -0.517 3.001 85 HG13 VAL 11 HG13 VAL 11 -1.344 0.139 2.151 86 HG21 VAL 11 HG21 VAL 11 -2.567 -1.607 3.282 87 HG22 VAL 11 HG22 VAL 11 -1.251 -2.627 3.863 88 HG23 VAL 11 HG23 VAL 11 -2.448 -3.284 2.747 89 H ALA 12 H ALA 12 -1.042 0.310 -0.066 90 HA ALA 12 HA ALA 12 -3.242 1.934 0.690 91 HB1 ALA 12 HB1 ALA 12 -0.859 2.109 -1.072 92 HB2 ALA 12 HB2 ALA 12 -1.328 3.133 0.286 93 HB3 ALA 12 HB3 ALA 12 -2.102 3.342 -1.287 94 H GLU 13 H GLU 13 -2.711 -0.017 -2.166 95 HA GLU 13 HA GLU 13 -4.798 1.225 -3.739 96 HB2 GLU 13 HB2 GLU 13 -3.080 0.008 -4.882 97 HB3 GLU 13 HB3 GLU 13 -3.279 -1.390 -3.825 98 HG2 GLU 13 HG2 GLU 13 -5.277 -2.051 -4.848 99 HG3 GLU 13 HG3 GLU 13 -5.595 -0.437 -5.483 100 H LYS 14 H LYS 14 -4.583 -1.319 -1.337 101 HA LYS 14 HA LYS 14 -7.250 -2.347 -1.778 102 HB2 LYS 14 HB2 LYS 14 -5.034 -3.305 -0.624 103 HB3 LYS 14 HB3 LYS 14 -5.783 -2.600 0.810 104 HG2 LYS 14 HG2 LYS 14 -7.824 -3.972 -0.618 105 HG3 LYS 14 HG3 LYS 14 -6.438 -5.060 -0.506 106 HD2 LYS 14 HD2 LYS 14 -7.281 -3.518 1.925 107 HD3 LYS 14 HD3 LYS 14 -8.193 -4.957 1.462 108 HE2 LYS 14 HE2 LYS 14 -5.638 -5.900 1.231 109 HE3 LYS 14 HE3 LYS 14 -5.455 -4.752 2.574 110 HZ1 LYS 14 HZ1 LYS 14 -6.392 -7.197 2.933 111 HZ2 LYS 14 HZ2 LYS 14 -7.854 -6.412 2.567 112 HZ3 LYS 14 HZ3 LYS 14 -6.905 -5.881 3.872 113 H PHE 15 H PHE 15 -5.681 0.138 0.108 114 HA PHE 15 HA PHE 15 -7.934 0.682 1.837 115 HB2 PHE 15 HB2 PHE 15 -6.031 1.570 2.776 116 HB3 PHE 15 HB3 PHE 15 -5.242 1.738 1.212 117 HD1 PHE 15 HD1 PHE 15 -5.865 3.691 -0.278 118 HD2 PHE 15 HD2 PHE 15 -7.099 3.412 3.826 119 HE1 PHE 15 HE1 PHE 15 -6.346 6.125 -0.257 120 HE2 PHE 15 HE2 PHE 15 -7.579 5.845 3.849 121 HZ PHE 15 HZ PHE 15 -7.200 7.201 1.808 122 H LYS 16 H LYS 16 -6.854 1.661 -1.324 123 HA LYS 16 HA LYS 16 -8.597 3.911 -1.680 124 HB2 LYS 16 HB2 LYS 16 -6.521 2.813 -3.001 125 HB3 LYS 16 HB3 LYS 16 -7.846 2.145 -3.954 126 HG2 LYS 16 HG2 LYS 16 -8.745 4.448 -4.259 127 HG3 LYS 16 HG3 LYS 16 -7.344 5.082 -3.392 128 HD2 LYS 16 HD2 LYS 16 -6.169 3.440 -5.270 129 HD3 LYS 16 HD3 LYS 16 -7.544 4.097 -6.160 130 HE2 LYS 16 HE2 LYS 16 -6.076 5.836 -6.542 131 HE3 LYS 16 HE3 LYS 16 -6.629 6.360 -4.938 132 HZ1 LYS 16 HZ1 LYS 16 -4.323 6.237 -4.718 133 HZ2 LYS 16 HZ2 LYS 16 -4.206 4.812 -5.635 134 HZ3 LYS 16 HZ3 LYS 16 -4.857 4.765 -4.066 135 H GLU 17 H GLU 17 -8.918 0.443 -2.188 136 HA GLU 17 HA GLU 17 -11.668 0.759 -3.217 137 HB2 GLU 17 HB2 GLU 17 -9.553 -1.011 -3.619 138 HB3 GLU 17 HB3 GLU 17 -10.710 -1.934 -2.660 139 HG2 GLU 17 HG2 GLU 17 -12.209 -0.509 -4.602 140 HG3 GLU 17 HG3 GLU 17 -10.846 -1.245 -5.446 141 H ALA 18 H ALA 18 -10.110 -1.287 -0.782 142 HA ALA 18 HA ALA 18 -12.192 -2.063 0.832 143 HB1 ALA 18 HB1 ALA 18 -9.693 -2.473 1.043 144 HB2 ALA 18 HB2 ALA 18 -10.504 -2.177 2.581 145 HB3 ALA 18 HB3 ALA 18 -9.564 -0.894 1.817 146 H PHE 19 H PHE 19 -10.914 1.220 0.485 147 HA PHE 19 HA PHE 19 -13.142 2.196 2.166 148 HB2 PHE 19 HB2 PHE 19 -10.343 2.126 2.847 149 HB3 PHE 19 HB3 PHE 19 -10.922 3.793 2.791 150 HD1 PHE 19 HD1 PHE 19 -13.745 3.489 3.546 151 HD2 PHE 19 HD2 PHE 19 -10.240 1.597 5.152 152 HE1 PHE 19 HE1 PHE 19 -14.915 3.156 5.705 153 HE2 PHE 19 HE2 PHE 19 -11.408 1.266 7.314 154 HZ PHE 19 HZ PHE 19 -13.748 2.045 7.591 155 HN1 NH2 20 HN1 NH2 20 -12.187 3.898 -1.224 156 HN2 NH2 20 HN2 NH2 20 -12.037 2.259 -0.811 Start of MODEL 12 1 H1 ACE 1 H1 ACE 1 13.167 -2.184 1.164 2 H2 ACE 1 H2 ACE 1 12.867 -0.453 1.325 3 H3 ACE 1 H3 ACE 1 14.096 -1.034 0.202 4 H ASP 2 H ASP 2 12.994 -2.849 -1.324 5 HA ASP 2 HA ASP 2 11.053 -1.467 -2.936 6 HB2 ASP 2 HB2 ASP 2 11.021 -3.733 -4.093 7 HB3 ASP 2 HB3 ASP 2 12.642 -3.063 -3.900 8 H TRP 3 H TRP 3 11.129 -3.896 -0.448 9 HA TRP 3 HA TRP 3 8.418 -4.755 -0.491 10 HB2 TRP 3 HB2 TRP 3 9.060 -5.861 1.507 11 HB3 TRP 3 HB3 TRP 3 10.619 -5.619 0.707 12 HD1 TRP 3 HD1 TRP 3 11.414 -2.840 1.197 13 HE1 TRP 3 HE1 TRP 3 11.648 -1.744 3.478 14 HE3 TRP 3 HE3 TRP 3 8.680 -6.103 4.016 15 HZ2 TRP 3 HZ2 TRP 3 10.872 -2.213 6.209 16 HZ3 TRP 3 HZ3 TRP 3 8.458 -5.760 6.461 17 HH2 TRP 3 HH2 TRP 3 9.549 -3.822 7.561 18 H PHE 4 H PHE 4 9.982 -1.861 0.574 19 HA PHE 4 HA PHE 4 7.988 -1.035 2.518 20 HB2 PHE 4 HB2 PHE 4 10.431 -0.449 2.533 21 HB3 PHE 4 HB3 PHE 4 10.158 0.516 1.082 22 HD1 PHE 4 HD1 PHE 4 9.325 0.186 4.683 23 HD2 PHE 4 HD2 PHE 4 9.079 2.661 1.180 24 HE1 PHE 4 HE1 PHE 4 8.573 2.090 6.082 25 HE2 PHE 4 HE2 PHE 4 8.329 4.565 2.580 26 HZ PHE 4 HZ PHE 4 8.075 4.280 5.030 27 H LYS 5 H LYS 5 9.065 0.275 -0.609 28 HA LYS 5 HA LYS 5 6.696 1.877 -0.984 29 HB2 LYS 5 HB2 LYS 5 7.644 2.236 -3.174 30 HB3 LYS 5 HB3 LYS 5 9.015 2.083 -2.076 31 HG2 LYS 5 HG2 LYS 5 8.919 -0.449 -2.666 32 HG3 LYS 5 HG3 LYS 5 7.954 0.069 -4.049 33 HD2 LYS 5 HD2 LYS 5 10.730 1.077 -3.356 34 HD3 LYS 5 HD3 LYS 5 10.341 -0.057 -4.651 35 HE2 LYS 5 HE2 LYS 5 8.634 1.945 -5.296 36 HE3 LYS 5 HE3 LYS 5 9.934 2.886 -4.538 37 HZ1 LYS 5 HZ1 LYS 5 10.722 2.632 -6.677 38 HZ2 LYS 5 HZ2 LYS 5 10.073 1.072 -6.856 39 HZ3 LYS 5 HZ3 LYS 5 11.452 1.315 -5.894 40 H ALA 6 H ALA 6 7.428 -1.460 -1.158 41 HA ALA 6 HA ALA 6 5.499 -2.225 -3.190 42 HB1 ALA 6 HB1 ALA 6 7.301 -3.671 -2.911 43 HB2 ALA 6 HB2 ALA 6 6.038 -4.496 -1.997 44 HB3 ALA 6 HB3 ALA 6 7.250 -3.532 -1.156 45 H PHE 7 H PHE 7 5.508 -2.074 0.360 46 HA PHE 7 HA PHE 7 2.812 -3.211 0.474 47 HB2 PHE 7 HB2 PHE 7 3.258 -3.458 2.760 48 HB3 PHE 7 HB3 PHE 7 4.870 -3.554 2.063 49 HD1 PHE 7 HD1 PHE 7 2.456 -1.004 3.396 50 HD2 PHE 7 HD2 PHE 7 6.560 -2.186 2.942 51 HE1 PHE 7 HE1 PHE 7 3.162 0.914 4.795 52 HE2 PHE 7 HE2 PHE 7 7.263 -0.273 4.344 53 HZ PHE 7 HZ PHE 7 5.567 1.280 5.271 54 H TYR 8 H TYR 8 4.385 -0.103 1.100 55 HA TYR 8 HA TYR 8 2.085 1.309 2.004 56 HB2 TYR 8 HB2 TYR 8 4.256 2.211 2.381 57 HB3 TYR 8 HB3 TYR 8 4.700 2.046 0.682 58 HD1 TYR 8 HD1 TYR 8 2.355 3.834 2.974 59 HD2 TYR 8 HD2 TYR 8 4.340 3.819 -0.835 60 HE1 TYR 8 HE1 TYR 8 1.536 6.134 2.539 61 HE2 TYR 8 HE2 TYR 8 3.518 6.121 -1.272 62 HH TYR 8 HH TYR 8 1.952 7.670 -0.588 63 H ASP 9 H ASP 9 3.248 0.487 -1.235 64 HA ASP 9 HA ASP 9 1.407 2.358 -2.530 65 HB2 ASP 9 HB2 ASP 9 3.376 0.259 -3.383 66 HB3 ASP 9 HB3 ASP 9 2.263 0.961 -4.556 67 H LYS 10 H LYS 10 1.751 -1.200 -2.592 68 HA LYS 10 HA LYS 10 -0.739 -1.762 -3.816 69 HB2 LYS 10 HB2 LYS 10 1.056 -3.271 -1.910 70 HB3 LYS 10 HB3 LYS 10 -0.334 -4.016 -2.703 71 HG2 LYS 10 HG2 LYS 10 0.962 -2.731 -4.788 72 HG3 LYS 10 HG3 LYS 10 2.295 -3.343 -3.808 73 HD2 LYS 10 HD2 LYS 10 1.766 -5.114 -5.303 74 HD3 LYS 10 HD3 LYS 10 1.030 -5.575 -3.767 75 HE2 LYS 10 HE2 LYS 10 -1.156 -4.790 -4.519 76 HE3 LYS 10 HE3 LYS 10 -0.445 -4.170 -6.022 77 HZ1 LYS 10 HZ1 LYS 10 -0.200 -6.224 -6.868 78 HZ2 LYS 10 HZ2 LYS 10 -1.414 -6.651 -5.759 79 HZ3 LYS 10 HZ3 LYS 10 0.220 -6.914 -5.377 80 H VAL 11 H VAL 11 0.065 -1.219 -0.389 81 HA VAL 11 HA VAL 11 -2.520 -2.078 0.576 82 HB VAL 11 HB VAL 11 -0.224 -1.884 1.765 83 HG11 VAL 11 HG11 VAL 11 -1.287 0.928 2.146 84 HG12 VAL 11 HG12 VAL 11 0.156 0.492 1.231 85 HG13 VAL 11 HG13 VAL 11 0.108 0.237 2.974 86 HG21 VAL 11 HG21 VAL 11 -1.514 -1.168 3.938 87 HG22 VAL 11 HG22 VAL 11 -1.987 -2.646 3.097 88 HG23 VAL 11 HG23 VAL 11 -2.919 -1.166 2.875 89 H ALA 12 H ALA 12 -1.063 1.132 -0.004 90 HA ALA 12 HA ALA 12 -3.252 2.739 0.782 91 HB1 ALA 12 HB1 ALA 12 -2.122 4.422 -0.368 92 HB2 ALA 12 HB2 ALA 12 -1.625 3.332 -1.663 93 HB3 ALA 12 HB3 ALA 12 -0.834 3.251 -0.088 94 H GLU 13 H GLU 13 -2.700 0.919 -2.193 95 HA GLU 13 HA GLU 13 -5.042 2.007 -3.530 96 HB2 GLU 13 HB2 GLU 13 -2.779 0.310 -4.081 97 HB3 GLU 13 HB3 GLU 13 -4.261 -0.460 -4.651 98 HG2 GLU 13 HG2 GLU 13 -3.754 0.855 -6.493 99 HG3 GLU 13 HG3 GLU 13 -4.771 1.970 -5.581 100 H LYS 14 H LYS 14 -4.317 -0.516 -1.293 101 HA LYS 14 HA LYS 14 -6.786 -1.987 -1.772 102 HB2 LYS 14 HB2 LYS 14 -4.639 -3.075 -1.153 103 HB3 LYS 14 HB3 LYS 14 -4.640 -2.175 0.365 104 HG2 LYS 14 HG2 LYS 14 -6.346 -3.437 1.274 105 HG3 LYS 14 HG3 LYS 14 -7.060 -3.793 -0.299 106 HD2 LYS 14 HD2 LYS 14 -5.030 -5.225 -0.789 107 HD3 LYS 14 HD3 LYS 14 -4.564 -5.016 0.899 108 HE2 LYS 14 HE2 LYS 14 -5.846 -6.881 1.249 109 HE3 LYS 14 HE3 LYS 14 -7.215 -5.759 1.122 110 HZ1 LYS 14 HZ1 LYS 14 -6.884 -6.068 -1.393 111 HZ2 LYS 14 HZ2 LYS 14 -7.665 -7.305 -0.530 112 HZ3 LYS 14 HZ3 LYS 14 -6.033 -7.472 -0.972 113 H PHE 15 H PHE 15 -5.612 0.587 0.223 114 HA PHE 15 HA PHE 15 -7.750 0.355 2.189 115 HB2 PHE 15 HB2 PHE 15 -5.248 1.650 1.903 116 HB3 PHE 15 HB3 PHE 15 -6.456 2.921 2.084 117 HD1 PHE 15 HD1 PHE 15 -7.883 3.034 4.098 118 HD2 PHE 15 HD2 PHE 15 -4.774 0.096 3.700 119 HE1 PHE 15 HE1 PHE 15 -8.014 2.564 6.530 120 HE2 PHE 15 HE2 PHE 15 -4.905 -0.372 6.132 121 HZ PHE 15 HZ PHE 15 -6.526 0.861 7.547 122 H LYS 16 H LYS 16 -7.007 2.062 -0.754 123 HA LYS 16 HA LYS 16 -9.372 3.789 -0.580 124 HB2 LYS 16 HB2 LYS 16 -7.081 3.332 -2.458 125 HB3 LYS 16 HB3 LYS 16 -8.486 4.240 -3.016 126 HG2 LYS 16 HG2 LYS 16 -8.236 5.693 -0.954 127 HG3 LYS 16 HG3 LYS 16 -6.691 4.894 -0.668 128 HD2 LYS 16 HD2 LYS 16 -7.386 6.271 -3.272 129 HD3 LYS 16 HD3 LYS 16 -6.530 7.071 -1.953 130 HE2 LYS 16 HE2 LYS 16 -5.513 4.424 -2.963 131 HE3 LYS 16 HE3 LYS 16 -5.124 5.913 -3.849 132 HZ1 LYS 16 HZ1 LYS 16 -3.719 5.112 -1.756 133 HZ2 LYS 16 HZ2 LYS 16 -4.912 6.009 -0.943 134 HZ3 LYS 16 HZ3 LYS 16 -3.944 6.752 -2.125 135 H GLU 17 H GLU 17 -8.493 0.697 -1.848 136 HA GLU 17 HA GLU 17 -10.903 0.580 -3.566 137 HB2 GLU 17 HB2 GLU 17 -8.479 -0.094 -4.221 138 HB3 GLU 17 HB3 GLU 17 -8.793 -1.538 -3.261 139 HG2 GLU 17 HG2 GLU 17 -11.071 -1.181 -4.888 140 HG3 GLU 17 HG3 GLU 17 -9.681 -0.911 -5.938 141 H ALA 18 H ALA 18 -9.226 -1.384 -1.118 142 HA ALA 18 HA ALA 18 -11.508 -3.076 -0.589 143 HB1 ALA 18 HB1 ALA 18 -8.809 -3.131 -0.172 144 HB2 ALA 18 HB2 ALA 18 -9.944 -4.195 0.660 145 HB3 ALA 18 HB3 ALA 18 -9.383 -2.716 1.442 146 H PHE 19 H PHE 19 -10.496 0.065 0.434 147 HA PHE 19 HA PHE 19 -12.798 0.217 2.278 148 HB2 PHE 19 HB2 PHE 19 -9.894 0.685 2.948 149 HB3 PHE 19 HB3 PHE 19 -11.206 1.305 3.951 150 HD1 PHE 19 HD1 PHE 19 -12.867 -0.304 4.957 151 HD2 PHE 19 HD2 PHE 19 -9.270 -1.615 3.012 152 HE1 PHE 19 HE1 PHE 19 -13.093 -2.526 6.037 153 HE2 PHE 19 HE2 PHE 19 -9.495 -3.836 4.092 154 HZ PHE 19 HZ PHE 19 -11.406 -4.292 5.603 155 HN1 NH2 20 HN1 NH2 20 -12.187 3.134 -0.128 156 HN2 NH2 20 HN2 NH2 20 -12.205 1.457 -0.385 Start of MODEL 13 1 H1 ACE 1 H1 ACE 1 14.442 -0.472 0.174 2 H2 ACE 1 H2 ACE 1 13.823 -2.116 0.003 3 H3 ACE 1 H3 ACE 1 13.311 -1.117 1.362 4 H ASP 2 H ASP 2 13.305 -1.045 -2.208 5 HA ASP 2 HA ASP 2 11.091 0.785 -2.379 6 HB2 ASP 2 HB2 ASP 2 12.249 -1.295 -4.273 7 HB3 ASP 2 HB3 ASP 2 11.046 -0.097 -4.741 8 H TRP 3 H TRP 3 11.634 -2.647 -2.154 9 HA TRP 3 HA TRP 3 8.996 -3.596 -2.575 10 HB2 TRP 3 HB2 TRP 3 9.920 -5.632 -1.808 11 HB3 TRP 3 HB3 TRP 3 11.365 -4.758 -2.329 12 HD1 TRP 3 HD1 TRP 3 12.043 -2.878 -0.192 13 HE1 TRP 3 HE1 TRP 3 12.475 -3.499 2.234 14 HE3 TRP 3 HE3 TRP 3 9.818 -7.463 -0.070 15 HZ2 TRP 3 HZ2 TRP 3 12.026 -5.713 4.030 16 HZ3 TRP 3 HZ3 TRP 3 9.846 -8.814 2.006 17 HH2 TRP 3 HH2 TRP 3 10.944 -7.948 4.053 18 H PHE 4 H PHE 4 10.528 -1.858 -0.024 19 HA PHE 4 HA PHE 4 8.824 -2.591 2.185 20 HB2 PHE 4 HB2 PHE 4 11.241 -1.495 1.933 21 HB3 PHE 4 HB3 PHE 4 10.305 -0.003 1.986 22 HD1 PHE 4 HD1 PHE 4 8.324 -0.130 3.884 23 HD2 PHE 4 HD2 PHE 4 12.073 -2.227 3.957 24 HE1 PHE 4 HE1 PHE 4 8.156 -0.344 6.348 25 HE2 PHE 4 HE2 PHE 4 11.906 -2.445 6.421 26 HZ PHE 4 HZ PHE 4 9.947 -1.505 7.618 27 H LYS 5 H LYS 5 9.250 0.399 0.337 28 HA LYS 5 HA LYS 5 6.702 1.503 1.156 29 HB2 LYS 5 HB2 LYS 5 9.039 2.421 0.034 30 HB3 LYS 5 HB3 LYS 5 7.939 2.445 -1.343 31 HG2 LYS 5 HG2 LYS 5 6.781 4.201 -0.515 32 HG3 LYS 5 HG3 LYS 5 6.691 3.474 1.090 33 HD2 LYS 5 HD2 LYS 5 8.398 4.735 1.850 34 HD3 LYS 5 HD3 LYS 5 9.400 4.332 0.455 35 HE2 LYS 5 HE2 LYS 5 8.533 6.126 -0.833 36 HE3 LYS 5 HE3 LYS 5 7.138 6.332 0.244 37 HZ1 LYS 5 HZ1 LYS 5 8.707 7.984 0.850 38 HZ2 LYS 5 HZ2 LYS 5 9.991 6.871 0.858 39 HZ3 LYS 5 HZ3 LYS 5 8.784 6.790 2.052 40 H ALA 6 H ALA 6 7.661 -0.966 -0.935 41 HA ALA 6 HA ALA 6 5.624 -0.579 -2.994 42 HB1 ALA 6 HB1 ALA 6 7.574 -2.729 -2.241 43 HB2 ALA 6 HB2 ALA 6 7.714 -1.586 -3.575 44 HB3 ALA 6 HB3 ALA 6 6.510 -2.871 -3.631 45 H PHE 7 H PHE 7 5.987 -2.397 0.012 46 HA PHE 7 HA PHE 7 3.533 -3.924 -0.478 47 HB2 PHE 7 HB2 PHE 7 4.129 -5.063 1.544 48 HB3 PHE 7 HB3 PHE 7 5.646 -4.743 0.714 49 HD1 PHE 7 HD1 PHE 7 3.354 -3.048 3.179 50 HD2 PHE 7 HD2 PHE 7 7.394 -3.865 1.966 51 HE1 PHE 7 HE1 PHE 7 4.192 -1.853 5.178 52 HE2 PHE 7 HE2 PHE 7 8.226 -2.677 3.965 53 HZ PHE 7 HZ PHE 7 6.634 -1.660 5.572 54 H TYR 8 H TYR 8 4.623 -1.100 1.286 55 HA TYR 8 HA TYR 8 2.203 -0.715 2.830 56 HB2 TYR 8 HB2 TYR 8 4.448 0.169 3.418 57 HB3 TYR 8 HB3 TYR 8 4.420 1.171 1.967 58 HD1 TYR 8 HD1 TYR 8 2.229 2.670 1.710 59 HD2 TYR 8 HD2 TYR 8 3.736 1.119 5.420 60 HE1 TYR 8 HE1 TYR 8 0.997 4.429 2.944 61 HE2 TYR 8 HE2 TYR 8 2.502 2.879 6.657 62 HH TYR 8 HH TYR 8 0.631 4.358 6.369 63 H ASP 9 H ASP 9 3.355 0.080 -0.364 64 HA ASP 9 HA ASP 9 1.270 2.026 -0.960 65 HB2 ASP 9 HB2 ASP 9 3.591 1.927 -1.962 66 HB3 ASP 9 HB3 ASP 9 3.096 0.452 -2.795 67 H LYS 10 H LYS 10 1.940 -1.398 -1.501 68 HA LYS 10 HA LYS 10 -0.202 -2.066 -3.230 69 HB2 LYS 10 HB2 LYS 10 1.872 -3.354 -2.144 70 HB3 LYS 10 HB3 LYS 10 0.623 -3.898 -1.025 71 HG2 LYS 10 HG2 LYS 10 0.872 -5.459 -2.935 72 HG3 LYS 10 HG3 LYS 10 -0.731 -4.719 -2.903 73 HD2 LYS 10 HD2 LYS 10 -0.379 -4.028 -5.018 74 HD3 LYS 10 HD3 LYS 10 0.880 -2.958 -4.402 75 HE2 LYS 10 HE2 LYS 10 1.791 -5.738 -4.632 76 HE3 LYS 10 HE3 LYS 10 1.305 -5.036 -6.189 77 HZ1 LYS 10 HZ1 LYS 10 3.657 -4.542 -4.901 78 HZ2 LYS 10 HZ2 LYS 10 2.720 -3.182 -4.515 79 HZ3 LYS 10 HZ3 LYS 10 2.995 -3.594 -6.140 80 H VAL 11 H VAL 11 -0.070 -2.365 0.355 81 HA VAL 11 HA VAL 11 -2.772 -2.997 0.799 82 HB VAL 11 HB VAL 11 -2.411 -1.725 2.970 83 HG11 VAL 11 HG11 VAL 11 -1.780 -4.025 2.931 84 HG12 VAL 11 HG12 VAL 11 -0.400 -3.170 3.622 85 HG13 VAL 11 HG13 VAL 11 -0.361 -3.693 1.938 86 HG21 VAL 11 HG21 VAL 11 -1.013 0.078 2.391 87 HG22 VAL 11 HG22 VAL 11 0.079 -0.951 1.466 88 HG23 VAL 11 HG23 VAL 11 0.079 -1.026 3.224 89 H ALA 12 H ALA 12 -1.253 0.179 0.191 90 HA ALA 12 HA ALA 12 -3.478 1.885 0.476 91 HB1 ALA 12 HB1 ALA 12 -0.931 2.121 -0.384 92 HB2 ALA 12 HB2 ALA 12 -2.151 3.367 -0.660 93 HB3 ALA 12 HB3 ALA 12 -1.777 2.200 -1.930 94 H GLU 13 H GLU 13 -2.651 -0.369 -2.109 95 HA GLU 13 HA GLU 13 -4.667 0.360 -3.983 96 HB2 GLU 13 HB2 GLU 13 -2.653 -1.266 -4.122 97 HB3 GLU 13 HB3 GLU 13 -3.731 -2.450 -3.381 98 HG2 GLU 13 HG2 GLU 13 -4.127 -1.010 -6.018 99 HG3 GLU 13 HG3 GLU 13 -3.880 -2.740 -5.774 100 H LYS 14 H LYS 14 -4.669 -1.650 -1.076 101 HA LYS 14 HA LYS 14 -7.388 -2.578 -1.386 102 HB2 LYS 14 HB2 LYS 14 -5.215 -2.631 0.670 103 HB3 LYS 14 HB3 LYS 14 -6.862 -2.967 1.202 104 HG2 LYS 14 HG2 LYS 14 -5.724 -4.371 -1.205 105 HG3 LYS 14 HG3 LYS 14 -5.370 -4.958 0.420 106 HD2 LYS 14 HD2 LYS 14 -7.906 -4.882 0.825 107 HD3 LYS 14 HD3 LYS 14 -8.064 -4.710 -0.924 108 HE2 LYS 14 HE2 LYS 14 -6.526 -6.804 -1.062 109 HE3 LYS 14 HE3 LYS 14 -6.965 -7.049 0.640 110 HZ1 LYS 14 HZ1 LYS 14 -9.091 -7.494 0.123 111 HZ2 LYS 14 HZ2 LYS 14 -8.486 -7.846 -1.425 112 HZ3 LYS 14 HZ3 LYS 14 -9.162 -6.321 -1.100 113 H PHE 15 H PHE 15 -5.741 0.197 -0.124 114 HA PHE 15 HA PHE 15 -7.796 1.237 1.580 115 HB2 PHE 15 HB2 PHE 15 -5.212 1.841 0.773 116 HB3 PHE 15 HB3 PHE 15 -6.166 3.179 0.144 117 HD1 PHE 15 HD1 PHE 15 -6.751 1.136 3.208 118 HD2 PHE 15 HD2 PHE 15 -5.656 4.965 1.601 119 HE1 PHE 15 HE1 PHE 15 -6.854 2.122 5.482 120 HE2 PHE 15 HE2 PHE 15 -5.759 5.950 3.873 121 HZ PHE 15 HZ PHE 15 -6.356 4.528 5.814 122 H LYS 16 H LYS 16 -7.028 1.514 -1.827 123 HA LYS 16 HA LYS 16 -9.077 3.446 -2.481 124 HB2 LYS 16 HB2 LYS 16 -7.262 3.271 -3.980 125 HB3 LYS 16 HB3 LYS 16 -7.301 1.509 -3.959 126 HG2 LYS 16 HG2 LYS 16 -9.333 1.464 -5.259 127 HG3 LYS 16 HG3 LYS 16 -9.520 3.214 -5.120 128 HD2 LYS 16 HD2 LYS 16 -7.303 3.450 -6.317 129 HD3 LYS 16 HD3 LYS 16 -7.357 1.714 -6.619 130 HE2 LYS 16 HE2 LYS 16 -9.067 1.898 -8.159 131 HE3 LYS 16 HE3 LYS 16 -9.780 3.309 -7.352 132 HZ1 LYS 16 HZ1 LYS 16 -7.144 3.341 -8.720 133 HZ2 LYS 16 HZ2 LYS 16 -7.988 4.674 -8.089 134 HZ3 LYS 16 HZ3 LYS 16 -8.585 3.852 -9.452 135 H GLU 17 H GLU 17 -8.899 -0.030 -2.183 136 HA GLU 17 HA GLU 17 -11.639 -0.382 -3.256 137 HB2 GLU 17 HB2 GLU 17 -10.177 -2.000 -4.116 138 HB3 GLU 17 HB3 GLU 17 -9.256 -2.097 -2.617 139 HG2 GLU 17 HG2 GLU 17 -12.111 -2.917 -2.464 140 HG3 GLU 17 HG3 GLU 17 -11.033 -3.989 -3.357 141 H ALA 18 H ALA 18 -10.078 0.254 -0.363 142 HA ALA 18 HA ALA 18 -11.933 -1.252 1.361 143 HB1 ALA 18 HB1 ALA 18 -9.406 0.363 1.662 144 HB2 ALA 18 HB2 ALA 18 -9.659 -1.341 2.027 145 HB3 ALA 18 HB3 ALA 18 -10.344 -0.102 3.081 146 H PHE 19 H PHE 19 -11.428 1.889 0.024 147 HA PHE 19 HA PHE 19 -12.884 3.411 2.018 148 HB2 PHE 19 HB2 PHE 19 -11.750 3.834 -0.727 149 HB3 PHE 19 HB3 PHE 19 -12.813 5.056 -0.028 150 HD1 PHE 19 HD1 PHE 19 -10.991 3.158 2.423 151 HD2 PHE 19 HD2 PHE 19 -10.710 6.532 -0.221 152 HE1 PHE 19 HE1 PHE 19 -9.097 4.045 3.757 153 HE2 PHE 19 HE2 PHE 19 -8.816 7.418 1.112 154 HZ PHE 19 HZ PHE 19 -8.011 6.176 3.102 155 HN1 NH2 20 HN1 NH2 20 -15.489 3.332 -1.112 156 HN2 NH2 20 HN2 NH2 20 -13.893 3.881 -1.293 Start of MODEL 14 1 H1 ACE 1 H1 ACE 1 12.966 -0.823 1.400 2 H2 ACE 1 H2 ACE 1 13.854 0.359 0.442 3 H3 ACE 1 H3 ACE 1 14.132 -1.364 0.191 4 H ASP 2 H ASP 2 13.230 -2.026 -1.658 5 HA ASP 2 HA ASP 2 11.084 -0.604 -2.975 6 HB2 ASP 2 HB2 ASP 2 12.323 -3.354 -3.363 7 HB3 ASP 2 HB3 ASP 2 11.257 -2.560 -4.522 8 H TRP 3 H TRP 3 11.597 -3.375 -0.949 9 HA TRP 3 HA TRP 3 9.002 -4.527 -0.934 10 HB2 TRP 3 HB2 TRP 3 9.906 -5.518 1.198 11 HB3 TRP 3 HB3 TRP 3 11.078 -5.603 -0.127 12 HD1 TRP 3 HD1 TRP 3 10.091 -3.096 2.620 13 HE1 TRP 3 HE1 TRP 3 12.169 -1.867 3.386 14 HE3 TRP 3 HE3 TRP 3 13.578 -5.360 -0.341 15 HZ2 TRP 3 HZ2 TRP 3 15.014 -1.888 2.916 16 HZ3 TRP 3 HZ3 TRP 3 15.972 -4.750 -0.143 17 HH2 TRP 3 HH2 TRP 3 16.693 -3.021 1.480 18 H PHE 4 H PHE 4 10.390 -1.695 0.479 19 HA PHE 4 HA PHE 4 8.498 -1.331 2.646 20 HB2 PHE 4 HB2 PHE 4 10.921 -0.551 2.447 21 HB3 PHE 4 HB3 PHE 4 10.339 0.664 1.312 22 HD1 PHE 4 HD1 PHE 4 8.383 2.185 2.130 23 HD2 PHE 4 HD2 PHE 4 10.897 -0.113 4.747 24 HE1 PHE 4 HE1 PHE 4 7.753 3.653 4.026 25 HE2 PHE 4 HE2 PHE 4 10.265 1.355 6.643 26 HZ PHE 4 HZ PHE 4 8.692 3.237 6.282 27 H LYS 5 H LYS 5 9.221 0.472 -0.315 28 HA LYS 5 HA LYS 5 6.705 1.883 -0.352 29 HB2 LYS 5 HB2 LYS 5 8.306 2.986 -1.605 30 HB3 LYS 5 HB3 LYS 5 9.123 1.491 -2.048 31 HG2 LYS 5 HG2 LYS 5 7.353 0.989 -3.684 32 HG3 LYS 5 HG3 LYS 5 6.500 2.463 -3.225 33 HD2 LYS 5 HD2 LYS 5 9.097 3.329 -3.770 34 HD3 LYS 5 HD3 LYS 5 8.773 2.131 -5.024 35 HE2 LYS 5 HE2 LYS 5 6.684 4.206 -4.379 36 HE3 LYS 5 HE3 LYS 5 8.035 4.607 -5.455 37 HZ1 LYS 5 HZ1 LYS 5 5.783 3.266 -6.194 38 HZ2 LYS 5 HZ2 LYS 5 6.913 2.016 -5.980 39 HZ3 LYS 5 HZ3 LYS 5 7.243 3.289 -7.056 40 H ALA 6 H ALA 6 7.664 -1.328 -0.975 41 HA ALA 6 HA ALA 6 5.737 -1.934 -3.081 42 HB1 ALA 6 HB1 ALA 6 7.613 -3.422 -1.284 43 HB2 ALA 6 HB2 ALA 6 7.676 -3.246 -3.035 44 HB3 ALA 6 HB3 ALA 6 6.471 -4.303 -2.300 45 H PHE 7 H PHE 7 5.908 -2.426 0.445 46 HA PHE 7 HA PHE 7 3.338 -3.760 0.533 47 HB2 PHE 7 HB2 PHE 7 3.765 -3.866 2.871 48 HB3 PHE 7 HB3 PHE 7 5.356 -3.959 2.124 49 HD1 PHE 7 HD1 PHE 7 2.924 -1.476 3.504 50 HD2 PHE 7 HD2 PHE 7 7.041 -2.452 2.794 51 HE1 PHE 7 HE1 PHE 7 3.613 0.535 4.773 52 HE2 PHE 7 HE2 PHE 7 7.733 -0.439 4.067 53 HZ PHE 7 HZ PHE 7 6.021 1.054 5.055 54 H TYR 8 H TYR 8 4.533 -0.469 1.056 55 HA TYR 8 HA TYR 8 2.069 0.649 2.027 56 HB2 TYR 8 HB2 TYR 8 3.922 1.988 2.438 57 HB3 TYR 8 HB3 TYR 8 4.675 1.588 0.896 58 HD1 TYR 8 HD1 TYR 8 1.609 3.319 2.218 59 HD2 TYR 8 HD2 TYR 8 4.686 3.203 -0.775 60 HE1 TYR 8 HE1 TYR 8 0.719 5.409 1.222 61 HE2 TYR 8 HE2 TYR 8 3.801 5.293 -1.770 62 HH TYR 8 HH TYR 8 2.431 7.112 -1.317 63 H ASP 9 H ASP 9 3.331 -0.103 -1.152 64 HA ASP 9 HA ASP 9 1.480 1.512 -2.676 65 HB2 ASP 9 HB2 ASP 9 3.716 0.625 -3.397 66 HB3 ASP 9 HB3 ASP 9 3.012 -0.991 -3.427 67 H LYS 10 H LYS 10 1.724 -2.024 -2.268 68 HA LYS 10 HA LYS 10 -0.727 -2.779 -3.398 69 HB2 LYS 10 HB2 LYS 10 1.308 -3.836 -1.621 70 HB3 LYS 10 HB3 LYS 10 -0.288 -4.469 -1.222 71 HG2 LYS 10 HG2 LYS 10 0.630 -5.947 -2.870 72 HG3 LYS 10 HG3 LYS 10 -0.584 -4.967 -3.693 73 HD2 LYS 10 HD2 LYS 10 1.906 -3.559 -3.780 74 HD3 LYS 10 HD3 LYS 10 2.186 -5.214 -4.322 75 HE2 LYS 10 HE2 LYS 10 1.307 -4.618 -6.327 76 HE3 LYS 10 HE3 LYS 10 -0.257 -4.423 -5.512 77 HZ1 LYS 10 HZ1 LYS 10 0.958 -2.217 -4.709 78 HZ2 LYS 10 HZ2 LYS 10 0.040 -2.281 -6.138 79 HZ3 LYS 10 HZ3 LYS 10 1.732 -2.405 -6.207 80 H VAL 11 H VAL 11 -0.099 -2.013 0.053 81 HA VAL 11 HA VAL 11 -2.785 -2.420 0.922 82 HB VAL 11 HB VAL 11 -1.991 -1.209 2.920 83 HG11 VAL 11 HG11 VAL 11 -0.116 -3.150 1.571 84 HG12 VAL 11 HG12 VAL 11 -1.264 -3.461 2.874 85 HG13 VAL 11 HG13 VAL 11 0.207 -2.542 3.195 86 HG21 VAL 11 HG21 VAL 11 -0.794 0.636 2.053 87 HG22 VAL 11 HG22 VAL 11 0.196 -0.387 1.010 88 HG23 VAL 11 HG23 VAL 11 0.457 -0.390 2.754 89 H ALA 12 H ALA 12 -1.095 0.579 -0.013 90 HA ALA 12 HA ALA 12 -3.206 2.365 0.577 91 HB1 ALA 12 HB1 ALA 12 -0.933 3.068 0.180 92 HB2 ALA 12 HB2 ALA 12 -1.976 3.844 -1.012 93 HB3 ALA 12 HB3 ALA 12 -0.997 2.449 -1.469 94 H GLU 13 H GLU 13 -2.757 0.269 -2.196 95 HA GLU 13 HA GLU 13 -4.774 1.666 -3.782 96 HB2 GLU 13 HB2 GLU 13 -2.800 -0.408 -4.081 97 HB3 GLU 13 HB3 GLU 13 -4.349 -0.956 -4.724 98 HG2 GLU 13 HG2 GLU 13 -4.125 0.370 -6.527 99 HG3 GLU 13 HG3 GLU 13 -3.890 1.784 -5.497 100 H LYS 14 H LYS 14 -4.592 -0.978 -1.519 101 HA LYS 14 HA LYS 14 -7.319 -1.864 -2.064 102 HB2 LYS 14 HB2 LYS 14 -4.965 -2.988 -1.089 103 HB3 LYS 14 HB3 LYS 14 -6.002 -2.862 0.334 104 HG2 LYS 14 HG2 LYS 14 -6.275 -5.023 -0.926 105 HG3 LYS 14 HG3 LYS 14 -7.768 -4.095 -0.769 106 HD2 LYS 14 HD2 LYS 14 -7.973 -4.090 -3.007 107 HD3 LYS 14 HD3 LYS 14 -6.472 -3.171 -3.121 108 HE2 LYS 14 HE2 LYS 14 -5.612 -4.983 -4.197 109 HE3 LYS 14 HE3 LYS 14 -5.625 -5.794 -2.619 110 HZ1 LYS 14 HZ1 LYS 14 -7.523 -5.999 -4.824 111 HZ2 LYS 14 HZ2 LYS 14 -8.183 -5.987 -3.257 112 HZ3 LYS 14 HZ3 LYS 14 -7.047 -7.172 -3.695 113 H PHE 15 H PHE 15 -5.641 0.370 -0.090 114 HA PHE 15 HA PHE 15 -7.626 0.462 2.020 115 HB2 PHE 15 HB2 PHE 15 -5.034 1.247 1.688 116 HB3 PHE 15 HB3 PHE 15 -5.879 2.781 1.493 117 HD1 PHE 15 HD1 PHE 15 -7.470 3.554 3.305 118 HD2 PHE 15 HD2 PHE 15 -4.804 0.226 3.819 119 HE1 PHE 15 HE1 PHE 15 -7.750 3.709 5.765 120 HE2 PHE 15 HE2 PHE 15 -5.083 0.381 6.278 121 HZ PHE 15 HZ PHE 15 -6.557 2.123 7.252 122 H LYS 16 H LYS 16 -6.936 2.149 -0.984 123 HA LYS 16 HA LYS 16 -9.085 4.087 -0.574 124 HB2 LYS 16 HB2 LYS 16 -7.453 3.440 -3.047 125 HB3 LYS 16 HB3 LYS 16 -8.343 4.930 -2.733 126 HG2 LYS 16 HG2 LYS 16 -6.280 4.061 -0.744 127 HG3 LYS 16 HG3 LYS 16 -5.737 4.787 -2.255 128 HD2 LYS 16 HD2 LYS 16 -7.919 6.345 -1.259 129 HD3 LYS 16 HD3 LYS 16 -6.765 6.108 0.056 130 HE2 LYS 16 HE2 LYS 16 -5.377 7.629 -0.878 131 HE3 LYS 16 HE3 LYS 16 -5.304 6.662 -2.364 132 HZ1 LYS 16 HZ1 LYS 16 -6.954 7.838 -3.331 133 HZ2 LYS 16 HZ2 LYS 16 -6.442 9.060 -2.268 134 HZ3 LYS 16 HZ3 LYS 16 -7.788 8.100 -1.877 135 H GLU 17 H GLU 17 -8.723 0.922 -1.958 136 HA GLU 17 HA GLU 17 -11.279 1.225 -3.425 137 HB2 GLU 17 HB2 GLU 17 -8.878 0.005 -4.012 138 HB3 GLU 17 HB3 GLU 17 -9.901 -1.349 -3.532 139 HG2 GLU 17 HG2 GLU 17 -10.080 -0.891 -5.965 140 HG3 GLU 17 HG3 GLU 17 -11.620 -0.647 -5.139 141 H ALA 18 H ALA 18 -9.743 -0.822 -0.986 142 HA ALA 18 HA ALA 18 -12.015 -2.467 -0.452 143 HB1 ALA 18 HB1 ALA 18 -10.680 -3.235 1.370 144 HB2 ALA 18 HB2 ALA 18 -9.839 -1.689 1.497 145 HB3 ALA 18 HB3 ALA 18 -9.526 -2.753 0.127 146 H PHE 19 H PHE 19 -11.136 0.786 0.674 147 HA PHE 19 HA PHE 19 -13.292 0.627 2.712 148 HB2 PHE 19 HB2 PHE 19 -10.878 2.251 2.217 149 HB3 PHE 19 HB3 PHE 19 -12.228 3.096 2.967 150 HD1 PHE 19 HD1 PHE 19 -13.339 1.999 5.014 151 HD2 PHE 19 HD2 PHE 19 -9.491 0.833 3.503 152 HE1 PHE 19 HE1 PHE 19 -12.808 0.935 7.190 153 HE2 PHE 19 HE2 PHE 19 -8.960 -0.230 5.680 154 HZ PHE 19 HZ PHE 19 -10.617 -0.179 7.523 155 HN1 NH2 20 HN1 NH2 20 -14.519 2.397 -0.587 156 HN2 NH2 20 HN2 NH2 20 -13.383 1.140 -0.490 Start of MODEL 15 1 H1 ACE 1 H1 ACE 1 13.828 -3.051 0.239 2 H2 ACE 1 H2 ACE 1 12.784 -2.508 1.556 3 H3 ACE 1 H3 ACE 1 14.021 -1.430 0.910 4 H ASP 2 H ASP 2 13.220 -2.582 -1.849 5 HA ASP 2 HA ASP 2 11.430 -0.480 -2.595 6 HB2 ASP 2 HB2 ASP 2 12.149 -3.117 -3.933 7 HB3 ASP 2 HB3 ASP 2 11.403 -1.736 -4.738 8 H TRP 3 H TRP 3 11.200 -3.792 -1.554 9 HA TRP 3 HA TRP 3 8.433 -4.272 -2.071 10 HB2 TRP 3 HB2 TRP 3 8.833 -6.052 -0.302 11 HB3 TRP 3 HB3 TRP 3 10.027 -6.063 -1.609 12 HD1 TRP 3 HD1 TRP 3 9.592 -4.202 1.732 13 HE1 TRP 3 HE1 TRP 3 11.864 -3.966 2.827 14 HE3 TRP 3 HE3 TRP 3 12.449 -6.664 -1.694 15 HZ2 TRP 3 HZ2 TRP 3 14.596 -4.805 2.388 16 HZ3 TRP 3 HZ3 TRP 3 14.882 -6.957 -1.322 17 HH2 TRP 3 HH2 TRP 3 15.959 -6.033 0.711 18 H PHE 4 H PHE 4 10.150 -2.366 0.248 19 HA PHE 4 HA PHE 4 8.110 -2.355 2.321 20 HB2 PHE 4 HB2 PHE 4 10.600 -2.018 2.606 21 HB3 PHE 4 HB3 PHE 4 10.413 -0.458 1.804 22 HD1 PHE 4 HD1 PHE 4 8.069 -2.124 4.178 23 HD2 PHE 4 HD2 PHE 4 10.834 1.101 3.539 24 HE1 PHE 4 HE1 PHE 4 7.371 -1.101 6.327 25 HE2 PHE 4 HE2 PHE 4 10.137 2.124 5.688 26 HZ PHE 4 HZ PHE 4 8.405 1.025 7.082 27 H LYS 5 H LYS 5 9.451 0.192 0.233 28 HA LYS 5 HA LYS 5 7.201 1.957 0.527 29 HB2 LYS 5 HB2 LYS 5 9.511 1.601 -1.355 30 HB3 LYS 5 HB3 LYS 5 8.219 2.712 -1.808 31 HG2 LYS 5 HG2 LYS 5 9.117 4.277 -0.467 32 HG3 LYS 5 HG3 LYS 5 8.835 3.223 0.919 33 HD2 LYS 5 HD2 LYS 5 11.075 3.085 1.144 34 HD3 LYS 5 HD3 LYS 5 11.083 2.131 -0.340 35 HE2 LYS 5 HE2 LYS 5 11.469 5.130 -0.076 36 HE3 LYS 5 HE3 LYS 5 12.603 3.941 -0.746 37 HZ1 LYS 5 HZ1 LYS 5 11.614 4.569 -2.671 38 HZ2 LYS 5 HZ2 LYS 5 10.166 5.044 -1.916 39 HZ3 LYS 5 HZ3 LYS 5 10.477 3.399 -2.206 40 H ALA 6 H ALA 6 7.780 -0.995 -1.142 41 HA ALA 6 HA ALA 6 5.721 -0.642 -3.190 42 HB1 ALA 6 HB1 ALA 6 7.483 -2.088 -3.742 43 HB2 ALA 6 HB2 ALA 6 6.195 -3.205 -3.281 44 HB3 ALA 6 HB3 ALA 6 7.474 -2.817 -2.142 45 H PHE 7 H PHE 7 5.857 -1.500 0.131 46 HA PHE 7 HA PHE 7 3.353 -3.011 0.151 47 HB2 PHE 7 HB2 PHE 7 5.463 -2.141 2.075 48 HB3 PHE 7 HB3 PHE 7 3.882 -2.567 2.726 49 HD1 PHE 7 HD1 PHE 7 3.044 -4.701 0.839 50 HD2 PHE 7 HD2 PHE 7 6.843 -3.955 2.699 51 HE1 PHE 7 HE1 PHE 7 3.612 -7.104 0.640 52 HE2 PHE 7 HE2 PHE 7 7.412 -6.362 2.502 53 HZ PHE 7 HZ PHE 7 5.795 -7.937 1.472 54 H TYR 8 H TYR 8 4.522 0.028 1.617 55 HA TYR 8 HA TYR 8 2.095 1.079 2.537 56 HB2 TYR 8 HB2 TYR 8 4.415 2.001 2.793 57 HB3 TYR 8 HB3 TYR 8 4.338 2.552 1.121 58 HD1 TYR 8 HD1 TYR 8 2.230 4.019 0.501 59 HD2 TYR 8 HD2 TYR 8 3.700 3.425 4.494 60 HE1 TYR 8 HE1 TYR 8 1.063 6.082 1.239 61 HE2 TYR 8 HE2 TYR 8 2.534 5.486 5.229 62 HH TYR 8 HH TYR 8 1.161 7.121 4.650 63 H ASP 9 H ASP 9 3.426 0.987 -0.743 64 HA ASP 9 HA ASP 9 1.303 2.600 -1.910 65 HB2 ASP 9 HB2 ASP 9 3.716 2.163 -2.715 66 HB3 ASP 9 HB3 ASP 9 3.094 0.626 -3.318 67 H LYS 10 H LYS 10 2.018 -0.859 -1.597 68 HA LYS 10 HA LYS 10 -0.086 -1.904 -3.187 69 HB2 LYS 10 HB2 LYS 10 1.767 -3.243 -2.368 70 HB3 LYS 10 HB3 LYS 10 1.317 -2.913 -0.693 71 HG2 LYS 10 HG2 LYS 10 -1.021 -3.929 -1.802 72 HG3 LYS 10 HG3 LYS 10 0.245 -4.909 -2.541 73 HD2 LYS 10 HD2 LYS 10 0.354 -4.373 0.409 74 HD3 LYS 10 HD3 LYS 10 -0.751 -5.604 -0.203 75 HE2 LYS 10 HE2 LYS 10 2.077 -5.636 -1.199 76 HE3 LYS 10 HE3 LYS 10 1.741 -6.261 0.428 77 HZ1 LYS 10 HZ1 LYS 10 1.471 -7.933 -1.390 78 HZ2 LYS 10 HZ2 LYS 10 0.168 -7.012 -1.974 79 HZ3 LYS 10 HZ3 LYS 10 0.090 -7.715 -0.430 80 H VAL 11 H VAL 11 -0.019 -1.566 0.391 81 HA VAL 11 HA VAL 11 -2.700 -2.203 0.907 82 HB VAL 11 HB VAL 11 -2.359 -0.685 2.907 83 HG11 VAL 11 HG11 VAL 11 -1.493 -3.091 2.674 84 HG12 VAL 11 HG12 VAL 11 -0.711 -2.090 3.896 85 HG13 VAL 11 HG13 VAL 11 0.086 -2.377 2.350 86 HG21 VAL 11 HG21 VAL 11 -0.061 0.133 1.180 87 HG22 VAL 11 HG22 VAL 11 0.219 0.039 2.918 88 HG23 VAL 11 HG23 VAL 11 -1.036 1.101 2.284 89 H ALA 12 H ALA 12 -1.320 0.977 0.021 90 HA ALA 12 HA ALA 12 -3.612 2.577 0.175 91 HB1 ALA 12 HB1 ALA 12 -2.058 3.965 -0.662 92 HB2 ALA 12 HB2 ALA 12 -2.244 3.188 -2.234 93 HB3 ALA 12 HB3 ALA 12 -1.046 2.585 -1.089 94 H GLU 13 H GLU 13 -2.720 0.230 -2.324 95 HA GLU 13 HA GLU 13 -4.861 0.862 -4.125 96 HB2 GLU 13 HB2 GLU 13 -2.666 -0.775 -4.073 97 HB3 GLU 13 HB3 GLU 13 -3.979 -1.942 -3.906 98 HG2 GLU 13 HG2 GLU 13 -4.952 -1.324 -5.958 99 HG3 GLU 13 HG3 GLU 13 -4.098 0.218 -6.002 100 H LYS 14 H LYS 14 -4.542 -1.140 -1.258 101 HA LYS 14 HA LYS 14 -7.207 -2.291 -1.492 102 HB2 LYS 14 HB2 LYS 14 -4.788 -2.800 -0.133 103 HB3 LYS 14 HB3 LYS 14 -5.992 -2.473 1.114 104 HG2 LYS 14 HG2 LYS 14 -7.431 -4.205 0.312 105 HG3 LYS 14 HG3 LYS 14 -6.498 -4.387 -1.174 106 HD2 LYS 14 HD2 LYS 14 -5.195 -4.824 1.507 107 HD3 LYS 14 HD3 LYS 14 -6.122 -6.115 0.741 108 HE2 LYS 14 HE2 LYS 14 -4.565 -5.255 -1.357 109 HE3 LYS 14 HE3 LYS 14 -3.465 -5.048 0.020 110 HZ1 LYS 14 HZ1 LYS 14 -5.118 -7.480 -0.342 111 HZ2 LYS 14 HZ2 LYS 14 -3.785 -7.262 0.690 112 HZ3 LYS 14 HZ3 LYS 14 -3.556 -7.350 -0.992 113 H PHE 15 H PHE 15 -5.775 0.576 -0.219 114 HA PHE 15 HA PHE 15 -7.837 1.065 1.760 115 HB2 PHE 15 HB2 PHE 15 -5.488 1.958 1.820 116 HB3 PHE 15 HB3 PHE 15 -5.889 2.967 0.429 117 HD1 PHE 15 HD1 PHE 15 -6.918 2.208 3.941 118 HD2 PHE 15 HD2 PHE 15 -6.974 5.045 0.715 119 HE1 PHE 15 HE1 PHE 15 -7.911 3.907 5.452 120 HE2 PHE 15 HE2 PHE 15 -7.965 6.743 2.226 121 HZ PHE 15 HZ PHE 15 -8.434 6.175 4.595 122 H LYS 16 H LYS 16 -7.245 1.806 -1.600 123 HA LYS 16 HA LYS 16 -9.525 3.618 -1.831 124 HB2 LYS 16 HB2 LYS 16 -8.897 3.497 -4.251 125 HB3 LYS 16 HB3 LYS 16 -7.509 3.860 -3.224 126 HG2 LYS 16 HG2 LYS 16 -6.680 1.637 -3.373 127 HG3 LYS 16 HG3 LYS 16 -8.208 1.027 -4.006 128 HD2 LYS 16 HD2 LYS 16 -7.762 2.703 -5.971 129 HD3 LYS 16 HD3 LYS 16 -6.091 2.636 -5.410 130 HE2 LYS 16 HE2 LYS 16 -6.332 0.914 -7.093 131 HE3 LYS 16 HE3 LYS 16 -6.295 0.085 -5.525 132 HZ1 LYS 16 HZ1 LYS 16 -8.888 1.056 -6.416 133 HZ2 LYS 16 HZ2 LYS 16 -8.490 -0.383 -5.604 134 HZ3 LYS 16 HZ3 LYS 16 -8.257 -0.258 -7.283 135 H GLU 17 H GLU 17 -8.856 0.214 -2.140 136 HA GLU 17 HA GLU 17 -11.469 -0.302 -3.435 137 HB2 GLU 17 HB2 GLU 17 -9.716 -1.562 -4.394 138 HB3 GLU 17 HB3 GLU 17 -8.967 -1.872 -2.828 139 HG2 GLU 17 HG2 GLU 17 -10.195 -3.740 -2.520 140 HG3 GLU 17 HG3 GLU 17 -11.691 -2.897 -2.920 141 H ALA 18 H ALA 18 -9.634 -1.638 -0.684 142 HA ALA 18 HA ALA 18 -11.837 -2.835 0.649 143 HB1 ALA 18 HB1 ALA 18 -9.203 -2.914 0.917 144 HB2 ALA 18 HB2 ALA 18 -10.235 -3.220 2.314 145 HB3 ALA 18 HB3 ALA 18 -9.493 -1.635 2.095 146 H PHE 19 H PHE 19 -10.786 0.489 0.437 147 HA PHE 19 HA PHE 19 -13.071 1.288 2.130 148 HB2 PHE 19 HB2 PHE 19 -10.168 1.671 2.646 149 HB3 PHE 19 HB3 PHE 19 -11.252 2.994 3.076 150 HD1 PHE 19 HD1 PHE 19 -13.694 1.631 3.903 151 HD2 PHE 19 HD2 PHE 19 -9.596 0.586 4.653 152 HE1 PHE 19 HE1 PHE 19 -14.380 0.410 5.949 153 HE2 PHE 19 HE2 PHE 19 -10.280 -0.632 6.700 154 HZ PHE 19 HZ PHE 19 -12.673 -0.721 7.349 155 HN1 NH2 20 HN1 NH2 20 -13.190 3.350 -0.867 156 HN2 NH2 20 HN2 NH2 20 -13.695 1.838 -0.281 Start of MODEL 16 1 H1 ACE 1 H1 ACE 1 12.977 -1.273 1.553 2 H2 ACE 1 H2 ACE 1 14.245 -1.036 0.350 3 H3 ACE 1 H3 ACE 1 13.592 -2.650 0.636 4 H ASP 2 H ASP 2 13.294 -2.425 -1.802 5 HA ASP 2 HA ASP 2 11.320 -0.686 -2.900 6 HB2 ASP 2 HB2 ASP 2 12.821 -1.845 -4.372 7 HB3 ASP 2 HB3 ASP 2 12.474 -3.400 -3.613 8 H TRP 3 H TRP 3 11.358 -3.801 -1.315 9 HA TRP 3 HA TRP 3 8.625 -4.503 -1.653 10 HB2 TRP 3 HB2 TRP 3 9.168 -6.245 -0.132 11 HB3 TRP 3 HB3 TRP 3 10.721 -5.860 -0.880 12 HD1 TRP 3 HD1 TRP 3 11.459 -3.272 0.562 13 HE1 TRP 3 HE1 TRP 3 11.984 -3.182 3.042 14 HE3 TRP 3 HE3 TRP 3 9.261 -7.625 2.054 15 HZ2 TRP 3 HZ2 TRP 3 11.598 -4.787 5.401 16 HZ3 TRP 3 HZ3 TRP 3 9.374 -8.333 4.428 17 HH2 TRP 3 HH2 TRP 3 10.539 -6.920 6.100 18 H PHE 4 H PHE 4 10.194 -2.137 0.300 19 HA PHE 4 HA PHE 4 8.142 -2.004 2.371 20 HB2 PHE 4 HB2 PHE 4 10.801 -1.266 2.080 21 HB3 PHE 4 HB3 PHE 4 9.940 0.272 2.059 22 HD1 PHE 4 HD1 PHE 4 8.954 -2.860 3.811 23 HD2 PHE 4 HD2 PHE 4 10.419 1.158 4.218 24 HE1 PHE 4 HE1 PHE 4 8.646 -2.999 6.264 25 HE2 PHE 4 HE2 PHE 4 10.110 1.018 6.675 26 HZ PHE 4 HZ PHE 4 9.222 -1.060 7.697 27 H LYS 5 H LYS 5 9.389 0.329 -0.021 28 HA LYS 5 HA LYS 5 7.042 1.975 0.065 29 HB2 LYS 5 HB2 LYS 5 8.119 3.143 -1.663 30 HB3 LYS 5 HB3 LYS 5 9.477 2.328 -0.902 31 HG2 LYS 5 HG2 LYS 5 9.934 1.178 -2.786 32 HG3 LYS 5 HG3 LYS 5 8.265 0.646 -2.956 33 HD2 LYS 5 HD2 LYS 5 8.010 3.275 -3.603 34 HD3 LYS 5 HD3 LYS 5 9.641 2.953 -4.192 35 HE2 LYS 5 HE2 LYS 5 7.621 0.878 -4.854 36 HE3 LYS 5 HE3 LYS 5 7.429 2.441 -5.674 37 HZ1 LYS 5 HZ1 LYS 5 9.619 2.371 -6.470 38 HZ2 LYS 5 HZ2 LYS 5 9.021 0.804 -6.744 39 HZ3 LYS 5 HZ3 LYS 5 10.059 1.105 -5.432 40 H ALA 6 H ALA 6 7.782 -1.123 -1.211 41 HA ALA 6 HA ALA 6 5.700 -1.197 -3.254 42 HB1 ALA 6 HB1 ALA 6 6.293 -3.703 -2.992 43 HB2 ALA 6 HB2 ALA 6 7.513 -3.135 -1.858 44 HB3 ALA 6 HB3 ALA 6 7.573 -2.619 -3.539 45 H PHE 7 H PHE 7 5.963 -1.616 0.170 46 HA PHE 7 HA PHE 7 3.490 -3.135 0.475 47 HB2 PHE 7 HB2 PHE 7 5.601 -1.927 2.212 48 HB3 PHE 7 HB3 PHE 7 4.048 -2.320 2.944 49 HD1 PHE 7 HD1 PHE 7 3.296 -4.747 1.363 50 HD2 PHE 7 HD2 PHE 7 7.047 -3.571 3.097 51 HE1 PHE 7 HE1 PHE 7 3.979 -7.128 1.512 52 HE2 PHE 7 HE2 PHE 7 7.727 -5.950 3.247 53 HZ PHE 7 HZ PHE 7 6.193 -7.729 2.452 54 H TYR 8 H TYR 8 4.604 0.185 1.123 55 HA TYR 8 HA TYR 8 2.159 1.286 2.052 56 HB2 TYR 8 HB2 TYR 8 4.537 2.231 2.028 57 HB3 TYR 8 HB3 TYR 8 4.258 2.632 0.335 58 HD1 TYR 8 HD1 TYR 8 3.224 3.329 3.818 59 HD2 TYR 8 HD2 TYR 8 2.774 4.435 -0.311 60 HE1 TYR 8 HE1 TYR 8 2.075 5.419 4.500 61 HE2 TYR 8 HE2 TYR 8 1.624 6.521 0.374 62 HH TYR 8 HH TYR 8 0.462 7.036 3.501 63 H ASP 9 H ASP 9 3.410 0.627 -1.179 64 HA ASP 9 HA ASP 9 1.396 2.085 -2.646 65 HB2 ASP 9 HB2 ASP 9 3.750 1.140 -3.303 66 HB3 ASP 9 HB3 ASP 9 2.856 -0.339 -3.658 67 H LYS 10 H LYS 10 1.837 -1.402 -1.997 68 HA LYS 10 HA LYS 10 -0.586 -2.327 -3.133 69 HB2 LYS 10 HB2 LYS 10 1.117 -3.877 -2.550 70 HB3 LYS 10 HB3 LYS 10 1.223 -3.258 -0.901 71 HG2 LYS 10 HG2 LYS 10 -0.685 -4.375 -0.208 72 HG3 LYS 10 HG3 LYS 10 -1.396 -4.373 -1.822 73 HD2 LYS 10 HD2 LYS 10 0.129 -6.103 -2.562 74 HD3 LYS 10 HD3 LYS 10 1.028 -6.020 -1.047 75 HE2 LYS 10 HE2 LYS 10 -1.929 -6.646 -1.048 76 HE3 LYS 10 HE3 LYS 10 -0.718 -7.925 -1.276 77 HZ1 LYS 10 HZ1 LYS 10 0.153 -7.608 0.790 78 HZ2 LYS 10 HZ2 LYS 10 -1.452 -7.160 1.121 79 HZ3 LYS 10 HZ3 LYS 10 -0.272 -5.968 0.855 80 H VAL 11 H VAL 11 0.078 -1.603 0.320 81 HA VAL 11 HA VAL 11 -2.498 -2.060 1.348 82 HB VAL 11 HB VAL 11 -1.739 -0.539 3.163 83 HG11 VAL 11 HG11 VAL 11 0.431 -1.712 3.624 84 HG12 VAL 11 HG12 VAL 11 0.369 -2.377 1.991 85 HG13 VAL 11 HG13 VAL 11 -0.874 -2.807 3.166 86 HG21 VAL 11 HG21 VAL 11 0.614 0.436 2.802 87 HG22 VAL 11 HG22 VAL 11 -0.720 1.261 1.998 88 HG23 VAL 11 HG23 VAL 11 0.329 0.180 1.080 89 H ALA 12 H ALA 12 -1.185 1.021 0.064 90 HA ALA 12 HA ALA 12 -3.469 2.619 0.545 91 HB1 ALA 12 HB1 ALA 12 -0.970 2.919 -0.494 92 HB2 ALA 12 HB2 ALA 12 -2.216 4.165 -0.546 93 HB3 ALA 12 HB3 ALA 12 -1.966 3.107 -1.937 94 H GLU 13 H GLU 13 -2.823 0.246 -1.935 95 HA GLU 13 HA GLU 13 -4.976 1.083 -3.690 96 HB2 GLU 13 HB2 GLU 13 -2.879 -0.130 -4.343 97 HB3 GLU 13 HB3 GLU 13 -3.479 -1.542 -3.476 98 HG2 GLU 13 HG2 GLU 13 -3.959 -1.690 -5.900 99 HG3 GLU 13 HG3 GLU 13 -5.446 -1.627 -4.952 100 H LYS 14 H LYS 14 -4.651 -1.029 -0.929 101 HA LYS 14 HA LYS 14 -7.261 -2.271 -1.419 102 HB2 LYS 14 HB2 LYS 14 -5.151 -2.588 0.729 103 HB3 LYS 14 HB3 LYS 14 -6.599 -3.588 0.603 104 HG2 LYS 14 HG2 LYS 14 -4.844 -3.312 -1.807 105 HG3 LYS 14 HG3 LYS 14 -4.317 -4.375 -0.501 106 HD2 LYS 14 HD2 LYS 14 -6.300 -5.707 -0.661 107 HD3 LYS 14 HD3 LYS 14 -7.086 -4.531 -1.714 108 HE2 LYS 14 HE2 LYS 14 -6.128 -5.439 -3.561 109 HE3 LYS 14 HE3 LYS 14 -4.522 -5.428 -2.806 110 HZ1 LYS 14 HZ1 LYS 14 -4.978 -7.677 -2.919 111 HZ2 LYS 14 HZ2 LYS 14 -6.639 -7.471 -2.630 112 HZ3 LYS 14 HZ3 LYS 14 -5.525 -7.303 -1.359 113 H PHE 15 H PHE 15 -5.934 0.407 0.228 114 HA PHE 15 HA PHE 15 -8.095 0.502 2.210 115 HB2 PHE 15 HB2 PHE 15 -5.770 2.297 1.490 116 HB3 PHE 15 HB3 PHE 15 -6.924 2.696 2.759 117 HD1 PHE 15 HD1 PHE 15 -6.603 -0.819 2.592 118 HD2 PHE 15 HD2 PHE 15 -4.573 2.690 4.018 119 HE1 PHE 15 HE1 PHE 15 -5.322 -2.210 4.197 120 HE2 PHE 15 HE2 PHE 15 -3.293 1.296 5.623 121 HZ PHE 15 HZ PHE 15 -3.668 -1.153 5.709 122 H LYS 16 H LYS 16 -7.149 1.875 -0.838 123 HA LYS 16 HA LYS 16 -9.396 3.772 -0.833 124 HB2 LYS 16 HB2 LYS 16 -6.860 3.343 -2.235 125 HB3 LYS 16 HB3 LYS 16 -8.172 3.873 -3.290 126 HG2 LYS 16 HG2 LYS 16 -7.437 5.937 -2.564 127 HG3 LYS 16 HG3 LYS 16 -8.590 5.582 -1.277 128 HD2 LYS 16 HD2 LYS 16 -6.110 4.333 -0.603 129 HD3 LYS 16 HD3 LYS 16 -5.772 6.006 -1.052 130 HE2 LYS 16 HE2 LYS 16 -7.833 6.566 0.477 131 HE3 LYS 16 HE3 LYS 16 -7.512 4.969 1.179 132 HZ1 LYS 16 HZ1 LYS 16 -6.190 6.588 2.331 133 HZ2 LYS 16 HZ2 LYS 16 -5.571 7.200 0.872 134 HZ3 LYS 16 HZ3 LYS 16 -5.157 5.635 1.383 135 H GLU 17 H GLU 17 -8.581 0.597 -1.951 136 HA GLU 17 HA GLU 17 -10.845 0.635 -3.859 137 HB2 GLU 17 HB2 GLU 17 -8.455 -0.209 -4.370 138 HB3 GLU 17 HB3 GLU 17 -8.915 -1.623 -3.420 139 HG2 GLU 17 HG2 GLU 17 -11.045 -1.629 -4.947 140 HG3 GLU 17 HG3 GLU 17 -10.053 -0.650 -6.027 141 H ALA 18 H ALA 18 -9.785 -0.792 -0.849 142 HA ALA 18 HA ALA 18 -12.152 -2.549 -0.758 143 HB1 ALA 18 HB1 ALA 18 -10.911 -3.727 0.792 144 HB2 ALA 18 HB2 ALA 18 -10.222 -2.261 1.492 145 HB3 ALA 18 HB3 ALA 18 -9.586 -2.898 -0.025 146 H PHE 19 H PHE 19 -11.022 0.512 0.300 147 HA PHE 19 HA PHE 19 -11.759 1.944 2.096 148 HB2 PHE 19 HB2 PHE 19 -14.149 2.571 1.417 149 HB3 PHE 19 HB3 PHE 19 -12.931 2.651 0.148 150 HD1 PHE 19 HD1 PHE 19 -15.838 0.802 1.446 151 HD2 PHE 19 HD2 PHE 19 -12.871 1.000 -1.657 152 HE1 PHE 19 HE1 PHE 19 -17.152 -0.802 0.086 153 HE2 PHE 19 HE2 PHE 19 -14.190 -0.606 -3.016 154 HZ PHE 19 HZ PHE 19 -16.325 -1.506 -2.141 155 HN1 NH2 20 HN1 NH2 20 -13.036 -0.662 4.415 156 HN2 NH2 20 HN2 NH2 20 -11.615 -0.385 3.529 Start of MODEL 17 1 H1 ACE 1 H1 ACE 1 13.883 -2.801 -0.558 2 H2 ACE 1 H2 ACE 1 12.921 -2.430 0.873 3 H3 ACE 1 H3 ACE 1 14.063 -1.241 0.247 4 H ASP 2 H ASP 2 13.035 -2.266 -2.533 5 HA ASP 2 HA ASP 2 11.147 -0.147 -2.960 6 HB2 ASP 2 HB2 ASP 2 12.401 -0.864 -4.847 7 HB3 ASP 2 HB3 ASP 2 12.155 -2.568 -4.466 8 H TRP 3 H TRP 3 11.104 -3.541 -2.184 9 HA TRP 3 HA TRP 3 8.323 -4.068 -2.497 10 HB2 TRP 3 HB2 TRP 3 8.887 -6.127 -1.468 11 HB3 TRP 3 HB3 TRP 3 10.401 -5.618 -2.222 12 HD1 TRP 3 HD1 TRP 3 11.436 -3.515 -0.283 13 HE1 TRP 3 HE1 TRP 3 12.089 -4.043 2.111 14 HE3 TRP 3 HE3 TRP 3 8.941 -7.912 0.322 15 HZ2 TRP 3 HZ2 TRP 3 11.681 -6.126 4.065 16 HZ3 TRP 3 HZ3 TRP 3 9.100 -9.162 2.457 17 HH2 TRP 3 HH2 TRP 3 10.466 -8.276 4.326 18 H PHE 4 H PHE 4 10.143 -2.327 -0.134 19 HA PHE 4 HA PHE 4 8.260 -2.594 2.074 20 HB2 PHE 4 HB2 PHE 4 10.888 -2.005 1.835 21 HB3 PHE 4 HB3 PHE 4 10.223 -0.375 1.908 22 HD1 PHE 4 HD1 PHE 4 9.238 -3.593 3.567 23 HD2 PHE 4 HD2 PHE 4 10.505 0.482 4.068 24 HE1 PHE 4 HE1 PHE 4 8.988 -3.816 6.024 25 HE2 PHE 4 HE2 PHE 4 10.255 0.257 6.524 26 HZ PHE 4 HZ PHE 4 9.496 -1.892 7.503 27 H LYS 5 H LYS 5 9.418 0.164 0.149 28 HA LYS 5 HA LYS 5 7.181 1.861 0.744 29 HB2 LYS 5 HB2 LYS 5 9.252 2.762 -0.153 30 HB3 LYS 5 HB3 LYS 5 9.164 1.695 -1.555 31 HG2 LYS 5 HG2 LYS 5 7.479 2.935 -2.566 32 HG3 LYS 5 HG3 LYS 5 6.890 3.575 -1.031 33 HD2 LYS 5 HD2 LYS 5 9.339 4.662 -0.996 34 HD3 LYS 5 HD3 LYS 5 9.139 4.524 -2.743 35 HE2 LYS 5 HE2 LYS 5 7.550 6.166 -2.807 36 HE3 LYS 5 HE3 LYS 5 6.773 5.593 -1.318 37 HZ1 LYS 5 HZ1 LYS 5 8.687 6.454 -0.068 38 HZ2 LYS 5 HZ2 LYS 5 7.866 7.690 -0.897 39 HZ3 LYS 5 HZ3 LYS 5 9.337 7.088 -1.500 40 H ALA 6 H ALA 6 7.661 -0.933 -1.217 41 HA ALA 6 HA ALA 6 5.438 -0.441 -3.057 42 HB1 ALA 6 HB1 ALA 6 7.212 -1.774 -3.852 43 HB2 ALA 6 HB2 ALA 6 5.949 -2.947 -3.466 44 HB3 ALA 6 HB3 ALA 6 7.283 -2.683 -2.350 45 H PHE 7 H PHE 7 5.884 -1.617 0.140 46 HA PHE 7 HA PHE 7 3.445 -3.217 0.247 47 HB2 PHE 7 HB2 PHE 7 5.684 -2.400 2.028 48 HB3 PHE 7 HB3 PHE 7 4.176 -2.872 2.803 49 HD1 PHE 7 HD1 PHE 7 3.213 -4.944 0.848 50 HD2 PHE 7 HD2 PHE 7 7.106 -4.218 2.514 51 HE1 PHE 7 HE1 PHE 7 3.798 -7.332 0.529 52 HE2 PHE 7 HE2 PHE 7 7.685 -6.604 2.201 53 HZ PHE 7 HZ PHE 7 6.033 -8.164 1.207 54 H TYR 8 H TYR 8 4.600 -0.231 1.826 55 HA TYR 8 HA TYR 8 2.147 0.590 2.968 56 HB2 TYR 8 HB2 TYR 8 4.168 1.710 3.564 57 HB3 TYR 8 HB3 TYR 8 4.579 2.026 1.878 58 HD1 TYR 8 HD1 TYR 8 1.727 2.666 4.238 59 HD2 TYR 8 HD2 TYR 8 4.239 4.196 1.107 60 HE1 TYR 8 HE1 TYR 8 0.554 4.847 4.364 61 HE2 TYR 8 HE2 TYR 8 3.066 6.378 1.233 62 HH TYR 8 HH TYR 8 1.047 7.233 3.799 63 H ASP 9 H ASP 9 3.397 0.831 -0.315 64 HA ASP 9 HA ASP 9 1.264 2.567 -1.276 65 HB2 ASP 9 HB2 ASP 9 3.699 1.255 -2.234 66 HB3 ASP 9 HB3 ASP 9 2.418 1.310 -3.445 67 H LYS 10 H LYS 10 1.939 -0.878 -1.111 68 HA LYS 10 HA LYS 10 -0.168 -1.783 -2.833 69 HB2 LYS 10 HB2 LYS 10 1.666 -3.229 -2.250 70 HB3 LYS 10 HB3 LYS 10 1.381 -2.989 -0.526 71 HG2 LYS 10 HG2 LYS 10 0.501 -5.174 -1.267 72 HG3 LYS 10 HG3 LYS 10 -0.801 -4.119 -0.721 73 HD2 LYS 10 HD2 LYS 10 -0.913 -3.413 -3.252 74 HD3 LYS 10 HD3 LYS 10 -0.086 -4.946 -3.519 75 HE2 LYS 10 HE2 LYS 10 -2.119 -5.602 -1.721 76 HE3 LYS 10 HE3 LYS 10 -2.885 -4.466 -2.851 77 HZ1 LYS 10 HZ1 LYS 10 -1.453 -5.844 -4.559 78 HZ2 LYS 10 HZ2 LYS 10 -3.008 -6.349 -4.097 79 HZ3 LYS 10 HZ3 LYS 10 -1.635 -7.057 -3.388 80 H VAL 11 H VAL 11 0.038 -1.827 0.757 81 HA VAL 11 HA VAL 11 -2.619 -2.464 1.350 82 HB VAL 11 HB VAL 11 -2.183 -1.083 3.421 83 HG11 VAL 11 HG11 VAL 11 -0.043 -2.348 4.020 84 HG12 VAL 11 HG12 VAL 11 -0.049 -2.947 2.361 85 HG13 VAL 11 HG13 VAL 11 -1.386 -3.336 3.444 86 HG21 VAL 11 HG21 VAL 11 -0.956 0.774 2.541 87 HG22 VAL 11 HG22 VAL 11 0.227 -0.283 1.769 88 HG23 VAL 11 HG23 VAL 11 0.193 -0.132 3.526 89 H ALA 12 H ALA 12 -1.215 0.736 0.610 90 HA ALA 12 HA ALA 12 -3.542 2.326 0.849 91 HB1 ALA 12 HB1 ALA 12 -2.107 3.293 -1.332 92 HB2 ALA 12 HB2 ALA 12 -0.907 2.413 -0.384 93 HB3 ALA 12 HB3 ALA 12 -1.835 3.718 0.358 94 H GLU 13 H GLU 13 -2.501 0.105 -1.669 95 HA GLU 13 HA GLU 13 -4.480 0.900 -3.613 96 HB2 GLU 13 HB2 GLU 13 -2.338 -0.363 -4.035 97 HB3 GLU 13 HB3 GLU 13 -3.064 -1.752 -3.225 98 HG2 GLU 13 HG2 GLU 13 -4.923 -1.713 -4.878 99 HG3 GLU 13 HG3 GLU 13 -4.117 -0.386 -5.717 100 H LYS 14 H LYS 14 -4.410 -1.081 -0.768 101 HA LYS 14 HA LYS 14 -6.924 -2.433 -1.344 102 HB2 LYS 14 HB2 LYS 14 -5.157 -3.580 -0.098 103 HB3 LYS 14 HB3 LYS 14 -5.077 -2.254 1.062 104 HG2 LYS 14 HG2 LYS 14 -6.372 -4.056 2.046 105 HG3 LYS 14 HG3 LYS 14 -7.464 -2.722 1.673 106 HD2 LYS 14 HD2 LYS 14 -8.344 -3.818 -0.229 107 HD3 LYS 14 HD3 LYS 14 -7.002 -4.962 -0.294 108 HE2 LYS 14 HE2 LYS 14 -7.853 -6.269 1.439 109 HE3 LYS 14 HE3 LYS 14 -8.737 -4.910 2.161 110 HZ1 LYS 14 HZ1 LYS 14 -10.023 -6.652 0.752 111 HZ2 LYS 14 HZ2 LYS 14 -9.394 -5.790 -0.569 112 HZ3 LYS 14 HZ3 LYS 14 -10.377 -5.003 0.571 113 H PHE 15 H PHE 15 -5.671 0.403 0.249 114 HA PHE 15 HA PHE 15 -8.001 0.988 1.844 115 HB2 PHE 15 HB2 PHE 15 -5.568 2.417 0.844 116 HB3 PHE 15 HB3 PHE 15 -6.878 3.372 1.536 117 HD1 PHE 15 HD1 PHE 15 -7.647 2.910 3.889 118 HD2 PHE 15 HD2 PHE 15 -4.124 1.105 2.221 119 HE1 PHE 15 HE1 PHE 15 -6.862 2.330 6.170 120 HE2 PHE 15 HE2 PHE 15 -3.341 0.525 4.499 121 HZ PHE 15 HZ PHE 15 -4.709 1.137 6.475 122 H LYS 16 H LYS 16 -6.945 1.649 -1.417 123 HA LYS 16 HA LYS 16 -9.178 3.421 -2.051 124 HB2 LYS 16 HB2 LYS 16 -7.019 3.714 -3.119 125 HB3 LYS 16 HB3 LYS 16 -7.012 2.034 -3.657 126 HG2 LYS 16 HG2 LYS 16 -9.428 3.078 -4.620 127 HG3 LYS 16 HG3 LYS 16 -8.242 4.352 -4.907 128 HD2 LYS 16 HD2 LYS 16 -7.237 3.171 -6.547 129 HD3 LYS 16 HD3 LYS 16 -7.185 1.711 -5.559 130 HE2 LYS 16 HE2 LYS 16 -9.660 1.401 -6.072 131 HE3 LYS 16 HE3 LYS 16 -9.481 2.692 -7.277 132 HZ1 LYS 16 HZ1 LYS 16 -7.492 0.538 -7.224 133 HZ2 LYS 16 HZ2 LYS 16 -8.050 1.459 -8.539 134 HZ3 LYS 16 HZ3 LYS 16 -9.007 0.204 -7.910 135 H GLU 17 H GLU 17 -8.469 0.015 -2.147 136 HA GLU 17 HA GLU 17 -10.838 -0.538 -3.843 137 HB2 GLU 17 HB2 GLU 17 -8.704 -1.579 -4.435 138 HB3 GLU 17 HB3 GLU 17 -8.551 -2.235 -2.807 139 HG2 GLU 17 HG2 GLU 17 -9.434 -4.082 -3.884 140 HG3 GLU 17 HG3 GLU 17 -10.928 -3.289 -3.392 141 H ALA 18 H ALA 18 -9.900 -0.371 -0.597 142 HA ALA 18 HA ALA 18 -11.882 -2.342 0.357 143 HB1 ALA 18 HB1 ALA 18 -9.608 -2.301 1.306 144 HB2 ALA 18 HB2 ALA 18 -10.777 -1.829 2.541 145 HB3 ALA 18 HB3 ALA 18 -9.806 -0.602 1.728 146 H PHE 19 H PHE 19 -11.424 1.026 -0.160 147 HA PHE 19 HA PHE 19 -13.649 1.787 1.630 148 HB2 PHE 19 HB2 PHE 19 -11.425 3.158 0.165 149 HB3 PHE 19 HB3 PHE 19 -12.815 4.099 0.701 150 HD1 PHE 19 HD1 PHE 19 -12.256 1.247 2.785 151 HD2 PHE 19 HD2 PHE 19 -10.943 5.276 2.075 152 HE1 PHE 19 HE1 PHE 19 -11.317 1.345 5.078 153 HE2 PHE 19 HE2 PHE 19 -10.005 5.373 4.369 154 HZ PHE 19 HZ PHE 19 -10.193 3.408 5.871 155 HN1 NH2 20 HN1 NH2 20 -15.776 1.502 -1.282 156 HN2 NH2 20 HN2 NH2 20 -15.296 0.692 0.130 Start of MODEL 18 1 H1 ACE 1 H1 ACE 1 13.431 -0.221 1.170 2 H2 ACE 1 H2 ACE 1 14.054 -1.777 0.620 3 H3 ACE 1 H3 ACE 1 12.694 -1.719 1.741 4 H ASP 2 H ASP 2 13.242 -2.548 -1.278 5 HA ASP 2 HA ASP 2 11.373 -1.039 -2.831 6 HB2 ASP 2 HB2 ASP 2 11.496 -3.075 -4.285 7 HB3 ASP 2 HB3 ASP 2 13.102 -2.553 -3.773 8 H TRP 3 H TRP 3 11.307 -3.843 -0.743 9 HA TRP 3 HA TRP 3 8.566 -4.562 -1.049 10 HB2 TRP 3 HB2 TRP 3 9.080 -6.079 0.692 11 HB3 TRP 3 HB3 TRP 3 10.673 -5.769 -0.008 12 HD1 TRP 3 HD1 TRP 3 11.434 -3.076 1.077 13 HE1 TRP 3 HE1 TRP 3 11.721 -2.571 3.552 14 HE3 TRP 3 HE3 TRP 3 8.833 -6.990 3.068 15 HZ2 TRP 3 HZ2 TRP 3 11.027 -3.718 6.102 16 HZ3 TRP 3 HZ3 TRP 3 8.678 -7.268 5.525 17 HH2 TRP 3 HH2 TRP 3 9.770 -5.641 7.042 18 H PHE 4 H PHE 4 10.155 -1.961 0.524 19 HA PHE 4 HA PHE 4 8.260 -1.460 2.656 20 HB2 PHE 4 HB2 PHE 4 10.791 -0.879 2.340 21 HB3 PHE 4 HB3 PHE 4 10.175 0.510 1.446 22 HD1 PHE 4 HD1 PHE 4 8.702 2.169 2.570 23 HD2 PHE 4 HD2 PHE 4 10.601 -1.021 4.724 24 HE1 PHE 4 HE1 PHE 4 8.261 3.352 4.703 25 HE2 PHE 4 HE2 PHE 4 10.162 0.160 6.861 26 HZ PHE 4 HZ PHE 4 8.990 2.347 6.850 27 H LYS 5 H LYS 5 9.199 0.412 -0.199 28 HA LYS 5 HA LYS 5 6.763 1.966 -0.210 29 HB2 LYS 5 HB2 LYS 5 9.214 2.265 -1.258 30 HB3 LYS 5 HB3 LYS 5 8.415 1.549 -2.657 31 HG2 LYS 5 HG2 LYS 5 7.926 3.768 -3.057 32 HG3 LYS 5 HG3 LYS 5 6.543 3.351 -2.044 33 HD2 LYS 5 HD2 LYS 5 9.082 4.314 -0.755 34 HD3 LYS 5 HD3 LYS 5 7.970 5.482 -1.471 35 HE2 LYS 5 HE2 LYS 5 6.149 4.147 -0.089 36 HE3 LYS 5 HE3 LYS 5 7.548 3.679 0.895 37 HZ1 LYS 5 HZ1 LYS 5 6.787 5.729 1.761 38 HZ2 LYS 5 HZ2 LYS 5 6.646 6.423 0.217 39 HZ3 LYS 5 HZ3 LYS 5 8.181 6.092 0.866 40 H ALA 6 H ALA 6 7.590 -1.223 -1.028 41 HA ALA 6 HA ALA 6 5.729 -1.598 -3.242 42 HB1 ALA 6 HB1 ALA 6 6.321 -4.050 -2.519 43 HB2 ALA 6 HB2 ALA 6 7.489 -3.236 -1.485 44 HB3 ALA 6 HB3 ALA 6 7.570 -3.023 -3.229 45 H PHE 7 H PHE 7 5.688 -2.095 0.275 46 HA PHE 7 HA PHE 7 3.048 -3.351 0.172 47 HB2 PHE 7 HB2 PHE 7 3.451 -3.834 2.438 48 HB3 PHE 7 HB3 PHE 7 5.073 -3.817 1.756 49 HD1 PHE 7 HD1 PHE 7 2.577 -1.561 3.402 50 HD2 PHE 7 HD2 PHE 7 6.718 -2.440 2.715 51 HE1 PHE 7 HE1 PHE 7 3.219 0.225 4.996 52 HE2 PHE 7 HE2 PHE 7 7.363 -0.656 4.305 53 HZ PHE 7 HZ PHE 7 5.614 0.677 5.449 54 H TYR 8 H TYR 8 4.463 -0.201 0.841 55 HA TYR 8 HA TYR 8 2.079 0.961 1.993 56 HB2 TYR 8 HB2 TYR 8 4.571 1.674 2.129 57 HB3 TYR 8 HB3 TYR 8 4.281 2.439 0.567 58 HD1 TYR 8 HD1 TYR 8 2.441 2.106 3.829 59 HD2 TYR 8 HD2 TYR 8 3.760 4.699 0.668 60 HE1 TYR 8 HE1 TYR 8 1.362 4.033 4.959 61 HE2 TYR 8 HE2 TYR 8 2.678 6.625 1.796 62 HH TYR 8 HH TYR 8 0.396 6.392 4.046 63 H ASP 9 H ASP 9 3.296 0.400 -1.225 64 HA ASP 9 HA ASP 9 1.469 2.248 -2.546 65 HB2 ASP 9 HB2 ASP 9 3.368 0.061 -3.392 66 HB3 ASP 9 HB3 ASP 9 2.365 0.921 -4.560 67 H LYS 10 H LYS 10 1.807 -1.324 -2.542 68 HA LYS 10 HA LYS 10 -0.648 -1.933 -3.801 69 HB2 LYS 10 HB2 LYS 10 1.415 -3.362 -3.080 70 HB3 LYS 10 HB3 LYS 10 0.525 -3.579 -1.573 71 HG2 LYS 10 HG2 LYS 10 -1.117 -3.983 -3.978 72 HG3 LYS 10 HG3 LYS 10 0.210 -5.136 -3.825 73 HD2 LYS 10 HD2 LYS 10 -1.385 -4.557 -1.372 74 HD3 LYS 10 HD3 LYS 10 -2.148 -5.540 -2.622 75 HE2 LYS 10 HE2 LYS 10 0.654 -6.278 -1.992 76 HE3 LYS 10 HE3 LYS 10 -0.530 -6.595 -0.707 77 HZ1 LYS 10 HZ1 LYS 10 -1.640 -8.076 -1.964 78 HZ2 LYS 10 HZ2 LYS 10 -0.172 -8.208 -2.809 79 HZ3 LYS 10 HZ3 LYS 10 -1.410 -7.206 -3.402 80 H VAL 11 H VAL 11 0.088 -1.636 -0.313 81 HA VAL 11 HA VAL 11 -2.474 -2.216 0.714 82 HB VAL 11 HB VAL 11 -0.219 -1.808 1.865 83 HG11 VAL 11 HG11 VAL 11 0.210 0.481 2.623 84 HG12 VAL 11 HG12 VAL 11 -1.205 1.049 1.738 85 HG13 VAL 11 HG13 VAL 11 0.183 0.407 0.864 86 HG21 VAL 11 HG21 VAL 11 -1.704 -0.374 3.722 87 HG22 VAL 11 HG22 VAL 11 -1.657 -2.131 3.580 88 HG23 VAL 11 HG23 VAL 11 -2.930 -1.215 2.774 89 H ALA 12 H ALA 12 -1.121 0.884 -0.386 90 HA ALA 12 HA ALA 12 -3.317 2.545 0.258 91 HB1 ALA 12 HB1 ALA 12 -2.342 3.676 -1.978 92 HB2 ALA 12 HB2 ALA 12 -1.043 2.533 -1.638 93 HB3 ALA 12 HB3 ALA 12 -1.494 3.740 -0.433 94 H GLU 13 H GLU 13 -2.842 0.327 -2.430 95 HA GLU 13 HA GLU 13 -5.080 1.271 -3.992 96 HB2 GLU 13 HB2 GLU 13 -3.048 -0.817 -4.013 97 HB3 GLU 13 HB3 GLU 13 -4.599 -1.393 -4.621 98 HG2 GLU 13 HG2 GLU 13 -3.948 1.264 -5.639 99 HG3 GLU 13 HG3 GLU 13 -2.718 0.072 -6.066 100 H LYS 14 H LYS 14 -4.640 -0.980 -1.348 101 HA LYS 14 HA LYS 14 -7.364 -2.030 -1.633 102 HB2 LYS 14 HB2 LYS 14 -6.672 -3.638 -0.048 103 HB3 LYS 14 HB3 LYS 14 -5.184 -3.282 -0.918 104 HG2 LYS 14 HG2 LYS 14 -4.220 -2.680 1.019 105 HG3 LYS 14 HG3 LYS 14 -5.391 -1.379 1.199 106 HD2 LYS 14 HD2 LYS 14 -5.702 -2.671 3.147 107 HD3 LYS 14 HD3 LYS 14 -6.986 -3.233 2.074 108 HE2 LYS 14 HE2 LYS 14 -6.056 -5.272 2.769 109 HE3 LYS 14 HE3 LYS 14 -5.119 -4.963 1.293 110 HZ1 LYS 14 HZ1 LYS 14 -3.667 -5.424 3.194 111 HZ2 LYS 14 HZ2 LYS 14 -4.339 -4.105 4.030 112 HZ3 LYS 14 HZ3 LYS 14 -3.443 -3.848 2.609 113 H PHE 15 H PHE 15 -5.742 0.527 -0.078 114 HA PHE 15 HA PHE 15 -7.633 0.787 2.116 115 HB2 PHE 15 HB2 PHE 15 -5.124 1.863 1.267 116 HB3 PHE 15 HB3 PHE 15 -6.237 3.204 1.535 117 HD1 PHE 15 HD1 PHE 15 -5.319 -0.064 3.152 118 HD2 PHE 15 HD2 PHE 15 -6.345 4.074 3.688 119 HE1 PHE 15 HE1 PHE 15 -5.020 -0.305 5.602 120 HE2 PHE 15 HE2 PHE 15 -6.046 3.830 6.137 121 HZ PHE 15 HZ PHE 15 -5.383 1.641 7.093 122 H LYS 16 H LYS 16 -7.109 2.113 -1.089 123 HA LYS 16 HA LYS 16 -9.422 3.912 -0.894 124 HB2 LYS 16 HB2 LYS 16 -7.277 3.258 -2.883 125 HB3 LYS 16 HB3 LYS 16 -8.714 4.129 -3.418 126 HG2 LYS 16 HG2 LYS 16 -7.140 5.028 -1.004 127 HG3 LYS 16 HG3 LYS 16 -6.707 5.549 -2.633 128 HD2 LYS 16 HD2 LYS 16 -8.950 6.474 -2.966 129 HD3 LYS 16 HD3 LYS 16 -9.439 5.905 -1.370 130 HE2 LYS 16 HE2 LYS 16 -6.979 7.533 -1.335 131 HE3 LYS 16 HE3 LYS 16 -8.429 8.415 -1.857 132 HZ1 LYS 16 HZ1 LYS 16 -8.261 8.398 0.559 133 HZ2 LYS 16 HZ2 LYS 16 -8.219 6.700 0.562 134 HZ3 LYS 16 HZ3 LYS 16 -9.617 7.517 0.050 135 H GLU 17 H GLU 17 -8.687 0.695 -1.832 136 HA GLU 17 HA GLU 17 -11.159 0.455 -3.433 137 HB2 GLU 17 HB2 GLU 17 -8.906 -0.372 -4.224 138 HB3 GLU 17 HB3 GLU 17 -8.957 -1.549 -2.911 139 HG2 GLU 17 HG2 GLU 17 -11.198 -2.314 -3.846 140 HG3 GLU 17 HG3 GLU 17 -10.841 -1.329 -5.266 141 H ALA 18 H ALA 18 -9.482 -1.305 -0.829 142 HA ALA 18 HA ALA 18 -11.825 -2.803 -0.060 143 HB1 ALA 18 HB1 ALA 18 -9.527 -2.270 1.779 144 HB2 ALA 18 HB2 ALA 18 -9.202 -3.116 0.267 145 HB3 ALA 18 HB3 ALA 18 -10.343 -3.793 1.429 146 H PHE 19 H PHE 19 -10.640 0.377 0.647 147 HA PHE 19 HA PHE 19 -12.756 0.653 2.725 148 HB2 PHE 19 HB2 PHE 19 -9.857 1.309 2.732 149 HB3 PHE 19 HB3 PHE 19 -10.941 2.415 3.580 150 HD1 PHE 19 HD1 PHE 19 -13.026 0.621 4.604 151 HD2 PHE 19 HD2 PHE 19 -8.771 0.060 4.406 152 HE1 PHE 19 HE1 PHE 19 -13.146 -0.961 6.511 153 HE2 PHE 19 HE2 PHE 19 -8.891 -1.520 6.312 154 HZ PHE 19 HZ PHE 19 -11.078 -2.032 7.364 155 HN1 NH2 20 HN1 NH2 20 -12.241 3.314 -0.265 156 HN2 NH2 20 HN2 NH2 20 -11.420 1.830 -0.210 Start of MODEL 19 1 H1 ACE 1 H1 ACE 1 12.640 -1.471 1.752 2 H2 ACE 1 H2 ACE 1 13.818 -0.523 0.843 3 H3 ACE 1 H3 ACE 1 13.800 -2.280 0.698 4 H ASP 2 H ASP 2 13.129 -2.727 -1.334 5 HA ASP 2 HA ASP 2 11.275 -1.079 -2.818 6 HB2 ASP 2 HB2 ASP 2 12.886 -2.417 -4.022 7 HB3 ASP 2 HB3 ASP 2 12.457 -3.863 -3.106 8 H TRP 3 H TRP 3 11.305 -3.897 -0.805 9 HA TRP 3 HA TRP 3 8.587 -4.735 -1.075 10 HB2 TRP 3 HB2 TRP 3 9.207 -5.953 1.043 11 HB3 TRP 3 HB3 TRP 3 10.449 -6.119 -0.209 12 HD1 TRP 3 HD1 TRP 3 9.588 -3.700 2.646 13 HE1 TRP 3 HE1 TRP 3 11.737 -2.769 3.612 14 HE3 TRP 3 HE3 TRP 3 12.983 -6.125 -0.293 15 HZ2 TRP 3 HZ2 TRP 3 14.584 -3.071 3.287 16 HZ3 TRP 3 HZ3 TRP 3 15.414 -5.800 0.076 17 HH2 TRP 3 HH2 TRP 3 16.217 -4.279 1.860 18 H PHE 4 H PHE 4 10.217 -2.178 0.627 19 HA PHE 4 HA PHE 4 8.203 -1.736 2.668 20 HB2 PHE 4 HB2 PHE 4 10.655 -1.205 2.827 21 HB3 PHE 4 HB3 PHE 4 10.409 0.058 1.623 22 HD1 PHE 4 HD1 PHE 4 8.392 1.720 2.169 23 HD2 PHE 4 HD2 PHE 4 10.513 -0.618 5.084 24 HE1 PHE 4 HE1 PHE 4 7.662 3.280 3.954 25 HE2 PHE 4 HE2 PHE 4 9.782 0.942 6.866 26 HZ PHE 4 HZ PHE 4 8.356 2.891 6.302 27 H LYS 5 H LYS 5 9.335 0.171 -0.109 28 HA LYS 5 HA LYS 5 6.997 1.860 -0.170 29 HB2 LYS 5 HB2 LYS 5 9.277 1.197 -2.029 30 HB3 LYS 5 HB3 LYS 5 7.973 2.266 -2.546 31 HG2 LYS 5 HG2 LYS 5 9.682 2.672 -0.074 32 HG3 LYS 5 HG3 LYS 5 9.876 3.541 -1.597 33 HD2 LYS 5 HD2 LYS 5 7.434 4.250 -1.348 34 HD3 LYS 5 HD3 LYS 5 7.526 3.639 0.304 35 HE2 LYS 5 HE2 LYS 5 8.095 5.915 0.570 36 HE3 LYS 5 HE3 LYS 5 9.688 5.142 0.447 37 HZ1 LYS 5 HZ1 LYS 5 9.223 7.092 -1.109 38 HZ2 LYS 5 HZ2 LYS 5 8.210 6.024 -1.957 39 HZ3 LYS 5 HZ3 LYS 5 9.867 5.684 -1.799 40 H ALA 6 H ALA 6 7.635 -1.380 -0.984 41 HA ALA 6 HA ALA 6 5.803 -1.639 -3.227 42 HB1 ALA 6 HB1 ALA 6 7.437 -3.363 -1.442 43 HB2 ALA 6 HB2 ALA 6 7.454 -3.249 -3.198 44 HB3 ALA 6 HB3 ALA 6 6.162 -4.129 -2.382 45 H PHE 7 H PHE 7 5.650 -2.262 0.278 46 HA PHE 7 HA PHE 7 2.911 -3.235 0.113 47 HB2 PHE 7 HB2 PHE 7 3.190 -3.663 2.431 48 HB3 PHE 7 HB3 PHE 7 4.799 -3.895 1.753 49 HD1 PHE 7 HD1 PHE 7 2.641 -1.253 3.293 50 HD2 PHE 7 HD2 PHE 7 6.626 -2.732 2.691 51 HE1 PHE 7 HE1 PHE 7 3.510 0.477 4.836 52 HE2 PHE 7 HE2 PHE 7 7.496 -1.001 4.236 53 HZ PHE 7 HZ PHE 7 5.940 0.605 5.308 54 H TYR 8 H TYR 8 4.542 -0.229 0.984 55 HA TYR 8 HA TYR 8 2.263 1.140 2.042 56 HB2 TYR 8 HB2 TYR 8 4.602 1.838 2.351 57 HB3 TYR 8 HB3 TYR 8 4.761 2.112 0.616 58 HD1 TYR 8 HD1 TYR 8 1.653 2.878 2.422 59 HD2 TYR 8 HD2 TYR 8 5.316 4.489 0.861 60 HE1 TYR 8 HE1 TYR 8 0.765 5.174 2.709 61 HE2 TYR 8 HE2 TYR 8 4.426 6.788 1.149 62 HH TYR 8 HH TYR 8 1.339 7.374 2.759 63 H ASP 9 H ASP 9 3.454 0.576 -1.223 64 HA ASP 9 HA ASP 9 1.667 2.494 -2.482 65 HB2 ASP 9 HB2 ASP 9 3.663 0.428 -3.257 66 HB3 ASP 9 HB3 ASP 9 2.497 0.929 -4.483 67 H LYS 10 H LYS 10 1.881 -1.060 -2.779 68 HA LYS 10 HA LYS 10 -0.640 -1.470 -3.970 69 HB2 LYS 10 HB2 LYS 10 1.151 -3.138 -2.205 70 HB3 LYS 10 HB3 LYS 10 -0.313 -3.796 -2.937 71 HG2 LYS 10 HG2 LYS 10 0.499 -3.352 -5.157 72 HG3 LYS 10 HG3 LYS 10 1.861 -2.418 -4.533 73 HD2 LYS 10 HD2 LYS 10 3.027 -4.356 -4.688 74 HD3 LYS 10 HD3 LYS 10 2.156 -4.830 -3.228 75 HE2 LYS 10 HE2 LYS 10 1.823 -6.612 -4.822 76 HE3 LYS 10 HE3 LYS 10 0.305 -5.692 -4.796 77 HZ1 LYS 10 HZ1 LYS 10 0.955 -5.933 -7.063 78 HZ2 LYS 10 HZ2 LYS 10 2.539 -5.415 -6.732 79 HZ3 LYS 10 HZ3 LYS 10 1.246 -4.319 -6.626 80 H VAL 11 H VAL 11 0.203 -1.228 -0.498 81 HA VAL 11 HA VAL 11 -2.343 -2.068 0.501 82 HB VAL 11 HB VAL 11 -0.128 -1.754 1.724 83 HG11 VAL 11 HG11 VAL 11 0.316 0.451 2.672 84 HG12 VAL 11 HG12 VAL 11 -1.103 1.108 1.858 85 HG13 VAL 11 HG13 VAL 11 0.282 0.562 0.912 86 HG21 VAL 11 HG21 VAL 11 -2.547 -2.026 2.696 87 HG22 VAL 11 HG22 VAL 11 -2.348 -0.338 3.166 88 HG23 VAL 11 HG23 VAL 11 -1.233 -1.561 3.777 89 H ALA 12 H ALA 12 -1.059 1.181 -0.238 90 HA ALA 12 HA ALA 12 -3.339 2.681 0.531 91 HB1 ALA 12 HB1 ALA 12 -0.885 3.168 -0.525 92 HB2 ALA 12 HB2 ALA 12 -2.157 4.384 -0.407 93 HB3 ALA 12 HB3 ALA 12 -1.915 3.506 -1.916 94 H GLU 13 H GLU 13 -2.728 0.764 -2.360 95 HA GLU 13 HA GLU 13 -5.082 1.763 -3.758 96 HB2 GLU 13 HB2 GLU 13 -2.796 0.674 -4.572 97 HB3 GLU 13 HB3 GLU 13 -3.727 -0.816 -4.412 98 HG2 GLU 13 HG2 GLU 13 -5.162 1.375 -5.770 99 HG3 GLU 13 HG3 GLU 13 -3.747 0.782 -6.640 100 H LYS 14 H LYS 14 -4.318 -0.698 -1.448 101 HA LYS 14 HA LYS 14 -6.734 -2.252 -1.917 102 HB2 LYS 14 HB2 LYS 14 -4.192 -2.616 -0.768 103 HB3 LYS 14 HB3 LYS 14 -5.335 -2.717 0.572 104 HG2 LYS 14 HG2 LYS 14 -5.097 -4.939 -0.327 105 HG3 LYS 14 HG3 LYS 14 -6.681 -4.342 -0.823 106 HD2 LYS 14 HD2 LYS 14 -5.964 -3.929 -3.037 107 HD3 LYS 14 HD3 LYS 14 -4.259 -3.985 -2.588 108 HE2 LYS 14 HE2 LYS 14 -4.229 -6.325 -2.470 109 HE3 LYS 14 HE3 LYS 14 -5.981 -6.429 -2.206 110 HZ1 LYS 14 HZ1 LYS 14 -5.430 -6.986 -4.497 111 HZ2 LYS 14 HZ2 LYS 14 -4.653 -5.488 -4.695 112 HZ3 LYS 14 HZ3 LYS 14 -6.330 -5.550 -4.436 113 H PHE 15 H PHE 15 -5.545 0.373 -0.018 114 HA PHE 15 HA PHE 15 -7.630 0.328 1.992 115 HB2 PHE 15 HB2 PHE 15 -5.290 1.272 2.208 116 HB3 PHE 15 HB3 PHE 15 -5.775 2.549 1.097 117 HD1 PHE 15 HD1 PHE 15 -8.339 1.284 3.367 118 HD2 PHE 15 HD2 PHE 15 -5.198 4.181 2.911 119 HE1 PHE 15 HE1 PHE 15 -9.262 2.585 5.262 120 HE2 PHE 15 HE2 PHE 15 -6.123 5.481 4.808 121 HZ PHE 15 HZ PHE 15 -8.155 4.683 5.983 122 H LYS 16 H LYS 16 -6.995 1.779 -1.119 123 HA LYS 16 HA LYS 16 -9.249 3.604 -1.118 124 HB2 LYS 16 HB2 LYS 16 -6.997 2.903 -2.726 125 HB3 LYS 16 HB3 LYS 16 -8.436 2.809 -3.738 126 HG2 LYS 16 HG2 LYS 16 -7.308 5.092 -3.637 127 HG3 LYS 16 HG3 LYS 16 -9.034 5.074 -3.267 128 HD2 LYS 16 HD2 LYS 16 -8.668 5.826 -1.175 129 HD3 LYS 16 HD3 LYS 16 -7.449 4.586 -0.880 130 HE2 LYS 16 HE2 LYS 16 -5.779 5.977 -2.123 131 HE3 LYS 16 HE3 LYS 16 -7.008 7.250 -2.274 132 HZ1 LYS 16 HZ1 LYS 16 -5.809 6.144 0.192 133 HZ2 LYS 16 HZ2 LYS 16 -7.295 6.965 0.222 134 HZ3 LYS 16 HZ3 LYS 16 -5.889 7.764 -0.301 135 H GLU 17 H GLU 17 -8.671 0.261 -1.992 136 HA GLU 17 HA GLU 17 -11.396 -0.012 -3.120 137 HB2 GLU 17 HB2 GLU 17 -9.785 -1.083 -4.464 138 HB3 GLU 17 HB3 GLU 17 -8.853 -1.621 -3.067 139 HG2 GLU 17 HG2 GLU 17 -10.586 -3.238 -2.483 140 HG3 GLU 17 HG3 GLU 17 -11.611 -2.653 -3.794 141 H ALA 18 H ALA 18 -9.585 -0.520 -0.259 142 HA ALA 18 HA ALA 18 -11.056 -2.695 0.905 143 HB1 ALA 18 HB1 ALA 18 -8.944 -2.225 1.822 144 HB2 ALA 18 HB2 ALA 18 -10.020 -1.494 3.014 145 HB3 ALA 18 HB3 ALA 18 -9.228 -0.487 1.805 146 H PHE 19 H PHE 19 -11.440 0.813 0.833 147 HA PHE 19 HA PHE 19 -13.806 0.666 2.595 148 HB2 PHE 19 HB2 PHE 19 -11.864 2.680 1.653 149 HB3 PHE 19 HB3 PHE 19 -13.507 3.269 1.907 150 HD1 PHE 19 HD1 PHE 19 -11.268 0.792 3.630 151 HD2 PHE 19 HD2 PHE 19 -13.813 4.232 4.000 152 HE1 PHE 19 HE1 PHE 19 -10.892 0.806 6.083 153 HE2 PHE 19 HE2 PHE 19 -13.438 4.246 6.451 154 HZ PHE 19 HZ PHE 19 -11.979 2.533 7.493 155 HN1 NH2 20 HN1 NH2 20 -15.019 0.426 -1.058 156 HN2 NH2 20 HN2 NH2 20 -13.790 -0.424 -0.254 Start of MODEL 20 1 H1 ACE 1 H1 ACE 1 13.163 -0.282 1.373 2 H2 ACE 1 H2 ACE 1 14.340 -0.900 0.213 3 H3 ACE 1 H3 ACE 1 13.264 -2.013 1.058 4 H ASP 2 H ASP 2 13.381 -2.007 -1.733 5 HA ASP 2 HA ASP 2 11.353 -0.399 -2.956 6 HB2 ASP 2 HB2 ASP 2 12.737 -3.022 -3.537 7 HB3 ASP 2 HB3 ASP 2 11.465 -2.417 -4.598 8 H TRP 3 H TRP 3 11.564 -3.460 -1.301 9 HA TRP 3 HA TRP 3 8.861 -4.324 -1.615 10 HB2 TRP 3 HB2 TRP 3 9.568 -6.056 -0.163 11 HB3 TRP 3 HB3 TRP 3 11.095 -5.523 -0.878 12 HD1 TRP 3 HD1 TRP 3 11.716 -2.970 0.600 13 HE1 TRP 3 HE1 TRP 3 12.106 -2.845 3.107 14 HE3 TRP 3 HE3 TRP 3 9.559 -7.367 2.028 15 HZ2 TRP 3 HZ2 TRP 3 11.663 -4.444 5.456 16 HZ3 TRP 3 HZ3 TRP 3 9.579 -8.053 4.410 17 HH2 TRP 3 HH2 TRP 3 10.627 -6.599 6.125 18 H PHE 4 H PHE 4 10.355 -1.884 0.272 19 HA PHE 4 HA PHE 4 8.530 -1.859 2.526 20 HB2 PHE 4 HB2 PHE 4 10.975 -1.111 2.364 21 HB3 PHE 4 HB3 PHE 4 10.377 0.308 1.509 22 HD1 PHE 4 HD1 PHE 4 10.262 -1.551 4.715 23 HD2 PHE 4 HD2 PHE 4 9.273 2.088 2.662 24 HE1 PHE 4 HE1 PHE 4 9.731 -0.473 6.884 25 HE2 PHE 4 HE2 PHE 4 8.738 3.167 4.829 26 HZ PHE 4 HZ PHE 4 8.968 1.886 6.941 27 H LYS 5 H LYS 5 9.240 0.486 -0.035 28 HA LYS 5 HA LYS 5 6.719 1.873 0.257 29 HB2 LYS 5 HB2 LYS 5 9.059 1.837 -1.611 30 HB3 LYS 5 HB3 LYS 5 7.587 2.655 -2.134 31 HG2 LYS 5 HG2 LYS 5 7.872 3.570 0.452 32 HG3 LYS 5 HG3 LYS 5 9.546 3.457 -0.090 33 HD2 LYS 5 HD2 LYS 5 8.617 4.631 -2.257 34 HD3 LYS 5 HD3 LYS 5 7.315 5.139 -1.182 35 HE2 LYS 5 HE2 LYS 5 8.932 6.887 -1.022 36 HE3 LYS 5 HE3 LYS 5 9.218 5.897 0.423 37 HZ1 LYS 5 HZ1 LYS 5 10.643 4.607 -1.473 38 HZ2 LYS 5 HZ2 LYS 5 11.293 5.712 -0.359 39 HZ3 LYS 5 HZ3 LYS 5 10.868 6.228 -1.919 40 H ALA 6 H ALA 6 7.659 -1.123 -1.012 41 HA ALA 6 HA ALA 6 5.748 -1.270 -3.217 42 HB1 ALA 6 HB1 ALA 6 6.499 -3.773 -2.839 43 HB2 ALA 6 HB2 ALA 6 7.688 -3.012 -1.787 44 HB3 ALA 6 HB3 ALA 6 7.636 -2.592 -3.495 45 H PHE 7 H PHE 7 5.873 -2.238 0.191 46 HA PHE 7 HA PHE 7 3.315 -3.637 0.001 47 HB2 PHE 7 HB2 PHE 7 3.736 -4.206 2.280 48 HB3 PHE 7 HB3 PHE 7 5.321 -4.194 1.515 49 HD1 PHE 7 HD1 PHE 7 2.970 -1.854 3.277 50 HD2 PHE 7 HD2 PHE 7 7.043 -3.012 2.561 51 HE1 PHE 7 HE1 PHE 7 3.736 -0.166 4.919 52 HE2 PHE 7 HE2 PHE 7 7.808 -1.330 4.206 53 HZ PHE 7 HZ PHE 7 6.156 0.095 5.387 54 H TYR 8 H TYR 8 4.555 -0.499 0.948 55 HA TYR 8 HA TYR 8 2.182 0.488 2.239 56 HB2 TYR 8 HB2 TYR 8 4.063 1.767 2.696 57 HB3 TYR 8 HB3 TYR 8 4.738 1.522 1.087 58 HD1 TYR 8 HD1 TYR 8 3.868 2.837 -0.852 59 HD2 TYR 8 HD2 TYR 8 2.628 3.628 3.184 60 HE1 TYR 8 HE1 TYR 8 2.982 5.042 -1.558 61 HE2 TYR 8 HE2 TYR 8 1.740 5.834 2.478 62 HH TYR 8 HH TYR 8 0.851 6.749 0.000 63 H ASP 9 H ASP 9 3.305 0.265 -1.088 64 HA ASP 9 HA ASP 9 1.246 1.957 -2.229 65 HB2 ASP 9 HB2 ASP 9 3.575 1.282 -3.127 66 HB3 ASP 9 HB3 ASP 9 2.803 -0.228 -3.609 67 H LYS 10 H LYS 10 1.809 -1.557 -2.088 68 HA LYS 10 HA LYS 10 -0.529 -2.480 -3.347 69 HB2 LYS 10 HB2 LYS 10 1.325 -3.907 -2.668 70 HB3 LYS 10 HB3 LYS 10 1.036 -3.534 -0.969 71 HG2 LYS 10 HG2 LYS 10 -0.502 -5.166 -0.823 72 HG3 LYS 10 HG3 LYS 10 -1.401 -4.487 -2.180 73 HD2 LYS 10 HD2 LYS 10 1.117 -6.026 -2.722 74 HD3 LYS 10 HD3 LYS 10 -0.368 -6.908 -2.366 75 HE2 LYS 10 HE2 LYS 10 -1.469 -6.082 -4.277 76 HE3 LYS 10 HE3 LYS 10 -0.360 -4.704 -4.433 77 HZ1 LYS 10 HZ1 LYS 10 0.091 -6.609 -5.987 78 HZ2 LYS 10 HZ2 LYS 10 0.532 -7.527 -4.628 79 HZ3 LYS 10 HZ3 LYS 10 1.409 -6.130 -5.034 80 H VAL 11 H VAL 11 -0.075 -2.064 0.195 81 HA VAL 11 HA VAL 11 -2.753 -2.516 0.958 82 HB VAL 11 HB VAL 11 -2.060 -1.136 2.970 83 HG11 VAL 11 HG11 VAL 11 -1.504 -3.605 2.555 84 HG12 VAL 11 HG12 VAL 11 -0.494 -2.761 3.728 85 HG13 VAL 11 HG13 VAL 11 0.106 -3.054 2.095 86 HG21 VAL 11 HG21 VAL 11 -0.579 0.508 2.365 87 HG22 VAL 11 HG22 VAL 11 0.096 -0.441 1.042 88 HG23 VAL 11 HG23 VAL 11 0.606 -0.753 2.699 89 H ALA 12 H ALA 12 -1.181 0.646 0.266 90 HA ALA 12 HA ALA 12 -3.376 2.340 0.666 91 HB1 ALA 12 HB1 ALA 12 -1.188 2.376 -1.417 92 HB2 ALA 12 HB2 ALA 12 -1.136 3.119 0.183 93 HB3 ALA 12 HB3 ALA 12 -2.225 3.755 -1.050 94 H GLU 13 H GLU 13 -2.727 0.177 -2.040 95 HA GLU 13 HA GLU 13 -4.806 1.231 -3.741 96 HB2 GLU 13 HB2 GLU 13 -2.990 -0.070 -4.663 97 HB3 GLU 13 HB3 GLU 13 -3.317 -1.405 -3.558 98 HG2 GLU 13 HG2 GLU 13 -4.536 -2.272 -5.262 99 HG3 GLU 13 HG3 GLU 13 -5.751 -1.076 -4.807 100 H LYS 14 H LYS 14 -4.618 -1.084 -1.122 101 HA LYS 14 HA LYS 14 -7.301 -2.117 -1.535 102 HB2 LYS 14 HB2 LYS 14 -5.157 -3.213 -0.512 103 HB3 LYS 14 HB3 LYS 14 -5.646 -2.368 0.957 104 HG2 LYS 14 HG2 LYS 14 -7.034 -4.095 1.374 105 HG3 LYS 14 HG3 LYS 14 -7.999 -3.546 0.002 106 HD2 LYS 14 HD2 LYS 14 -7.316 -5.262 -1.302 107 HD3 LYS 14 HD3 LYS 14 -5.633 -5.072 -0.808 108 HE2 LYS 14 HE2 LYS 14 -6.890 -6.045 1.491 109 HE3 LYS 14 HE3 LYS 14 -7.620 -6.975 0.166 110 HZ1 LYS 14 HZ1 LYS 14 -5.094 -6.885 -0.641 111 HZ2 LYS 14 HZ2 LYS 14 -5.706 -8.141 0.326 112 HZ3 LYS 14 HZ3 LYS 14 -4.843 -6.860 1.036 113 H PHE 15 H PHE 15 -5.772 0.512 0.119 114 HA PHE 15 HA PHE 15 -7.926 0.944 2.021 115 HB2 PHE 15 HB2 PHE 15 -5.773 1.804 2.592 116 HB3 PHE 15 HB3 PHE 15 -5.556 2.514 0.991 117 HD1 PHE 15 HD1 PHE 15 -6.938 4.496 0.306 118 HD2 PHE 15 HD2 PHE 15 -6.934 2.975 4.324 119 HE1 PHE 15 HE1 PHE 15 -7.933 6.620 1.112 120 HE2 PHE 15 HE2 PHE 15 -7.927 5.099 5.129 121 HZ PHE 15 HZ PHE 15 -8.426 6.923 3.523 122 H LYS 16 H LYS 16 -7.036 2.010 -1.196 123 HA LYS 16 HA LYS 16 -9.214 3.946 -1.399 124 HB2 LYS 16 HB2 LYS 16 -6.803 3.711 -2.546 125 HB3 LYS 16 HB3 LYS 16 -7.766 2.885 -3.771 126 HG2 LYS 16 HG2 LYS 16 -9.004 5.362 -2.817 127 HG3 LYS 16 HG3 LYS 16 -7.436 5.624 -3.581 128 HD2 LYS 16 HD2 LYS 16 -8.136 4.669 -5.619 129 HD3 LYS 16 HD3 LYS 16 -9.512 3.861 -4.871 130 HE2 LYS 16 HE2 LYS 16 -10.808 5.632 -5.421 131 HE3 LYS 16 HE3 LYS 16 -9.818 6.648 -4.358 132 HZ1 LYS 16 HZ1 LYS 16 -9.896 6.686 -7.147 133 HZ2 LYS 16 HZ2 LYS 16 -8.373 6.075 -6.714 134 HZ3 LYS 16 HZ3 LYS 16 -8.883 7.584 -6.128 135 H GLU 17 H GLU 17 -8.735 0.579 -1.968 136 HA GLU 17 HA GLU 17 -11.163 0.383 -3.653 137 HB2 GLU 17 HB2 GLU 17 -9.242 -0.807 -4.470 138 HB3 GLU 17 HB3 GLU 17 -8.917 -1.493 -2.877 139 HG2 GLU 17 HG2 GLU 17 -10.042 -3.058 -4.549 140 HG3 GLU 17 HG3 GLU 17 -10.849 -2.898 -2.988 141 H ALA 18 H ALA 18 -9.741 -1.237 -0.826 142 HA ALA 18 HA ALA 18 -12.107 -2.527 0.095 143 HB1 ALA 18 HB1 ALA 18 -9.575 -2.792 0.644 144 HB2 ALA 18 HB2 ALA 18 -10.728 -3.045 1.954 145 HB3 ALA 18 HB3 ALA 18 -9.853 -1.518 1.829 146 H PHE 19 H PHE 19 -11.015 0.771 0.325 147 HA PHE 19 HA PHE 19 -11.780 2.606 1.625 148 HB2 PHE 19 HB2 PHE 19 -14.008 3.077 0.971 149 HB3 PHE 19 HB3 PHE 19 -13.410 2.000 -0.287 150 HD1 PHE 19 HD1 PHE 19 -15.614 2.279 2.663 151 HD2 PHE 19 HD2 PHE 19 -14.211 -0.288 -0.479 152 HE1 PHE 19 HE1 PHE 19 -17.444 0.676 3.153 153 HE2 PHE 19 HE2 PHE 19 -16.040 -1.887 0.008 154 HZ PHE 19 HZ PHE 19 -17.655 -1.407 1.826 155 HN1 NH2 20 HN1 NH2 20 -12.431 0.225 4.604 156 HN2 NH2 20 HN2 NH2 20 -11.444 -0.011 3.245 Start of MODEL 21 1 H1 ACE 1 H1 ACE 1 13.280 -1.118 0.418 2 H2 ACE 1 H2 ACE 1 12.858 0.557 0.767 3 H3 ACE 1 H3 ACE 1 14.133 0.194 -0.396 4 H ASP 2 H ASP 2 13.045 -1.698 -1.962 5 HA ASP 2 HA ASP 2 10.916 -0.258 -3.379 6 HB2 ASP 2 HB2 ASP 2 12.839 -2.498 -3.873 7 HB3 ASP 2 HB3 ASP 2 11.353 -2.472 -4.824 8 H TRP 3 H TRP 3 11.670 -3.086 -1.530 9 HA TRP 3 HA TRP 3 9.120 -4.384 -1.694 10 HB2 TRP 3 HB2 TRP 3 10.138 -5.721 0.156 11 HB3 TRP 3 HB3 TRP 3 11.288 -5.490 -1.169 12 HD1 TRP 3 HD1 TRP 3 10.257 -3.711 2.078 13 HE1 TRP 3 HE1 TRP 3 12.293 -2.533 3.042 14 HE3 TRP 3 HE3 TRP 3 13.731 -4.944 -1.448 15 HZ2 TRP 3 HZ2 TRP 3 15.094 -2.217 2.477 16 HZ3 TRP 3 HZ3 TRP 3 16.082 -4.206 -1.201 17 HH2 TRP 3 HH2 TRP 3 16.769 -2.843 0.757 18 H PHE 4 H PHE 4 10.537 -1.793 0.098 19 HA PHE 4 HA PHE 4 8.739 -1.805 2.365 20 HB2 PHE 4 HB2 PHE 4 11.151 -0.825 1.974 21 HB3 PHE 4 HB3 PHE 4 10.270 0.566 1.347 22 HD1 PHE 4 HD1 PHE 4 8.286 1.429 2.867 23 HD2 PHE 4 HD2 PHE 4 11.575 -0.955 4.263 24 HE1 PHE 4 HE1 PHE 4 7.869 2.212 5.183 25 HE2 PHE 4 HE2 PHE 4 11.158 -0.172 6.577 26 HZ PHE 4 HZ PHE 4 9.307 1.411 7.039 27 H LYS 5 H LYS 5 9.210 0.384 -0.393 28 HA LYS 5 HA LYS 5 6.652 1.685 -0.068 29 HB2 LYS 5 HB2 LYS 5 8.605 2.699 -1.203 30 HB3 LYS 5 HB3 LYS 5 8.542 1.438 -2.436 31 HG2 LYS 5 HG2 LYS 5 6.314 2.186 -3.127 32 HG3 LYS 5 HG3 LYS 5 6.304 3.401 -1.849 33 HD2 LYS 5 HD2 LYS 5 7.431 4.847 -3.157 34 HD3 LYS 5 HD3 LYS 5 8.717 3.664 -3.404 35 HE2 LYS 5 HE2 LYS 5 8.003 3.792 -5.594 36 HE3 LYS 5 HE3 LYS 5 6.786 2.628 -5.032 37 HZ1 LYS 5 HZ1 LYS 5 6.532 5.577 -5.208 38 HZ2 LYS 5 HZ2 LYS 5 5.456 4.619 -4.310 39 HZ3 LYS 5 HZ3 LYS 5 5.589 4.405 -5.990 40 H ALA 6 H ALA 6 7.646 -1.394 -1.126 41 HA ALA 6 HA ALA 6 5.601 -1.809 -3.167 42 HB1 ALA 6 HB1 ALA 6 7.512 -3.124 -3.402 43 HB2 ALA 6 HB2 ALA 6 6.394 -4.248 -2.629 44 HB3 ALA 6 HB3 ALA 6 7.616 -3.423 -1.671 45 H PHE 7 H PHE 7 5.949 -2.509 0.302 46 HA PHE 7 HA PHE 7 3.366 -3.877 0.399 47 HB2 PHE 7 HB2 PHE 7 3.979 -4.346 2.646 48 HB3 PHE 7 HB3 PHE 7 5.507 -4.347 1.771 49 HD1 PHE 7 HD1 PHE 7 3.249 -2.103 3.740 50 HD2 PHE 7 HD2 PHE 7 7.263 -2.946 2.463 51 HE1 PHE 7 HE1 PHE 7 4.101 -0.320 5.240 52 HE2 PHE 7 HE2 PHE 7 8.111 -1.164 3.969 53 HZ PHE 7 HZ PHE 7 6.532 0.148 5.353 54 H TYR 8 H TYR 8 4.713 -0.725 1.178 55 HA TYR 8 HA TYR 8 2.420 0.319 2.566 56 HB2 TYR 8 HB2 TYR 8 4.264 1.623 2.978 57 HB3 TYR 8 HB3 TYR 8 5.008 1.212 1.438 58 HD1 TYR 8 HD1 TYR 8 1.754 2.845 2.327 59 HD2 TYR 8 HD2 TYR 8 5.505 3.173 0.265 60 HE1 TYR 8 HE1 TYR 8 1.055 5.039 1.406 61 HE2 TYR 8 HE2 TYR 8 4.809 5.368 -0.656 62 HH TYR 8 HH TYR 8 3.248 7.162 -0.148 63 H ASP 9 H ASP 9 3.358 0.002 -0.797 64 HA ASP 9 HA ASP 9 1.329 1.802 -1.841 65 HB2 ASP 9 HB2 ASP 9 3.531 1.218 -2.910 66 HB3 ASP 9 HB3 ASP 9 2.906 -0.407 -3.187 67 H LYS 10 H LYS 10 1.772 -1.739 -1.804 68 HA LYS 10 HA LYS 10 -0.684 -2.500 -2.966 69 HB2 LYS 10 HB2 LYS 10 1.542 -3.639 -1.652 70 HB3 LYS 10 HB3 LYS 10 0.106 -4.270 -0.845 71 HG2 LYS 10 HG2 LYS 10 -0.790 -4.665 -3.259 72 HG3 LYS 10 HG3 LYS 10 0.904 -4.517 -3.737 73 HD2 LYS 10 HD2 LYS 10 1.548 -6.356 -2.332 74 HD3 LYS 10 HD3 LYS 10 -0.036 -6.394 -1.557 75 HE2 LYS 10 HE2 LYS 10 -0.305 -6.628 -4.444 76 HE3 LYS 10 HE3 LYS 10 0.739 -7.906 -3.789 77 HZ1 LYS 10 HZ1 LYS 10 -2.045 -7.250 -3.095 78 HZ2 LYS 10 HZ2 LYS 10 -1.038 -7.949 -1.919 79 HZ3 LYS 10 HZ3 LYS 10 -1.341 -8.767 -3.376 80 H VAL 11 H VAL 11 0.068 -2.252 0.541 81 HA VAL 11 HA VAL 11 -2.502 -2.795 1.535 82 HB VAL 11 HB VAL 11 -1.706 -1.353 3.474 83 HG11 VAL 11 HG11 VAL 11 0.684 -2.886 3.081 84 HG12 VAL 11 HG12 VAL 11 -0.679 -3.789 2.423 85 HG13 VAL 11 HG13 VAL 11 -0.700 -3.261 4.105 86 HG21 VAL 11 HG21 VAL 11 0.260 -0.607 1.370 87 HG22 VAL 11 HG22 VAL 11 0.918 -0.895 2.978 88 HG23 VAL 11 HG23 VAL 11 -0.328 0.329 2.743 89 H ALA 12 H ALA 12 -1.157 0.456 0.775 90 HA ALA 12 HA ALA 12 -3.560 1.888 1.296 91 HB1 ALA 12 HB1 ALA 12 -1.770 2.876 -0.816 92 HB2 ALA 12 HB2 ALA 12 -0.968 2.443 0.695 93 HB3 ALA 12 HB3 ALA 12 -2.260 3.645 0.692 94 H GLU 13 H GLU 13 -2.643 -0.109 -1.355 95 HA GLU 13 HA GLU 13 -4.378 1.104 -3.330 96 HB2 GLU 13 HB2 GLU 13 -2.396 -0.207 -3.918 97 HB3 GLU 13 HB3 GLU 13 -3.064 -1.619 -3.103 98 HG2 GLU 13 HG2 GLU 13 -3.680 -2.079 -5.288 99 HG3 GLU 13 HG3 GLU 13 -5.103 -1.191 -4.743 100 H LYS 14 H LYS 14 -4.721 -1.401 -0.878 101 HA LYS 14 HA LYS 14 -7.369 -2.127 -1.877 102 HB2 LYS 14 HB2 LYS 14 -6.901 -4.079 -0.800 103 HB3 LYS 14 HB3 LYS 14 -5.279 -3.438 -0.580 104 HG2 LYS 14 HG2 LYS 14 -5.996 -2.429 1.582 105 HG3 LYS 14 HG3 LYS 14 -7.589 -3.160 1.368 106 HD2 LYS 14 HD2 LYS 14 -5.689 -5.218 0.939 107 HD3 LYS 14 HD3 LYS 14 -5.187 -4.364 2.398 108 HE2 LYS 14 HE2 LYS 14 -8.071 -4.744 2.381 109 HE3 LYS 14 HE3 LYS 14 -7.218 -6.295 2.235 110 HZ1 LYS 14 HZ1 LYS 14 -6.223 -4.260 4.111 111 HZ2 LYS 14 HZ2 LYS 14 -6.050 -5.948 4.167 112 HZ3 LYS 14 HZ3 LYS 14 -7.535 -5.230 4.571 113 H PHE 15 H PHE 15 -5.842 0.012 0.334 114 HA PHE 15 HA PHE 15 -8.188 0.315 2.038 115 HB2 PHE 15 HB2 PHE 15 -5.764 0.658 2.702 116 HB3 PHE 15 HB3 PHE 15 -5.778 2.115 1.707 117 HD1 PHE 15 HD1 PHE 15 -7.548 3.899 2.212 118 HD2 PHE 15 HD2 PHE 15 -6.587 0.704 4.916 119 HE1 PHE 15 HE1 PHE 15 -8.577 5.168 4.077 120 HE2 PHE 15 HE2 PHE 15 -7.616 1.974 6.782 121 HZ PHE 15 HZ PHE 15 -8.611 4.206 6.361 122 H LYS 16 H LYS 16 -6.808 1.798 -0.808 123 HA LYS 16 HA LYS 16 -8.677 4.043 -0.841 124 HB2 LYS 16 HB2 LYS 16 -6.380 4.212 -1.712 125 HB3 LYS 16 HB3 LYS 16 -6.719 2.925 -2.869 126 HG2 LYS 16 HG2 LYS 16 -7.417 4.507 -4.310 127 HG3 LYS 16 HG3 LYS 16 -8.782 4.798 -3.231 128 HD2 LYS 16 HD2 LYS 16 -7.006 6.243 -1.902 129 HD3 LYS 16 HD3 LYS 16 -6.204 6.302 -3.471 130 HE2 LYS 16 HE2 LYS 16 -8.611 6.938 -4.356 131 HE3 LYS 16 HE3 LYS 16 -8.868 7.433 -2.672 132 HZ1 LYS 16 HZ1 LYS 16 -6.966 8.818 -2.738 133 HZ2 LYS 16 HZ2 LYS 16 -7.857 9.180 -4.139 134 HZ3 LYS 16 HZ3 LYS 16 -6.470 8.203 -4.239 135 H GLU 17 H GLU 17 -8.447 0.791 -2.082 136 HA GLU 17 HA GLU 17 -10.695 1.192 -3.949 137 HB2 GLU 17 HB2 GLU 17 -8.561 -0.761 -3.426 138 HB3 GLU 17 HB3 GLU 17 -10.097 -1.478 -3.918 139 HG2 GLU 17 HG2 GLU 17 -9.425 -1.023 -6.035 140 HG3 GLU 17 HG3 GLU 17 -9.857 0.646 -5.656 141 H ALA 18 H ALA 18 -9.903 -0.861 -1.160 142 HA ALA 18 HA ALA 18 -12.392 -2.080 -0.722 143 HB1 ALA 18 HB1 ALA 18 -10.213 -2.536 0.416 144 HB2 ALA 18 HB2 ALA 18 -11.529 -2.337 1.573 145 HB3 ALA 18 HB3 ALA 18 -10.389 -1.021 1.304 146 H PHE 19 H PHE 19 -11.320 1.217 0.069 147 HA PHE 19 HA PHE 19 -13.911 1.755 1.406 148 HB2 PHE 19 HB2 PHE 19 -11.201 2.980 1.302 149 HB3 PHE 19 HB3 PHE 19 -12.564 4.034 1.665 150 HD1 PHE 19 HD1 PHE 19 -11.357 0.600 2.601 151 HD2 PHE 19 HD2 PHE 19 -13.106 4.301 3.908 152 HE1 PHE 19 HE1 PHE 19 -11.401 -0.243 4.931 153 HE2 PHE 19 HE2 PHE 19 -13.149 3.457 6.240 154 HZ PHE 19 HZ PHE 19 -12.297 1.185 6.752 155 HN1 NH2 20 HN1 NH2 20 -14.506 4.663 -0.906 156 HN2 NH2 20 HN2 NH2 20 -14.184 4.504 0.752 Start of MODEL 22 1 H1 ACE 1 H1 ACE 1 14.174 -1.391 -0.123 2 H2 ACE 1 H2 ACE 1 12.957 -1.091 1.121 3 H3 ACE 1 H3 ACE 1 13.852 0.257 0.417 4 H ASP 2 H ASP 2 13.274 -1.853 -2.027 5 HA ASP 2 HA ASP 2 11.169 -0.223 -3.192 6 HB2 ASP 2 HB2 ASP 2 12.510 -2.841 -3.971 7 HB3 ASP 2 HB3 ASP 2 11.393 -1.949 -5.008 8 H TRP 3 H TRP 3 11.669 -3.188 -1.501 9 HA TRP 3 HA TRP 3 9.063 -4.355 -1.759 10 HB2 TRP 3 HB2 TRP 3 9.974 -5.728 0.145 11 HB3 TRP 3 HB3 TRP 3 11.144 -5.575 -1.180 12 HD1 TRP 3 HD1 TRP 3 10.179 -3.681 2.024 13 HE1 TRP 3 HE1 TRP 3 12.254 -2.569 2.978 14 HE3 TRP 3 HE3 TRP 3 13.633 -5.172 -1.420 15 HZ2 TRP 3 HZ2 TRP 3 15.073 -2.397 2.447 16 HZ3 TRP 3 HZ3 TRP 3 16.014 -4.534 -1.159 17 HH2 TRP 3 HH2 TRP 3 16.738 -3.150 0.766 18 H PHE 4 H PHE 4 10.515 -1.842 0.121 19 HA PHE 4 HA PHE 4 8.648 -1.860 2.341 20 HB2 PHE 4 HB2 PHE 4 11.160 -0.890 1.797 21 HB3 PHE 4 HB3 PHE 4 10.175 0.575 1.738 22 HD1 PHE 4 HD1 PHE 4 10.300 -2.561 3.798 23 HD2 PHE 4 HD2 PHE 4 10.010 1.723 3.748 24 HE1 PHE 4 HE1 PHE 4 10.163 -2.544 6.274 25 HE2 PHE 4 HE2 PHE 4 9.875 1.740 6.225 26 HZ PHE 4 HZ PHE 4 9.950 -0.393 7.487 27 H LYS 5 H LYS 5 9.325 0.396 -0.320 28 HA LYS 5 HA LYS 5 6.845 1.835 0.020 29 HB2 LYS 5 HB2 LYS 5 9.251 2.112 -1.352 30 HB3 LYS 5 HB3 LYS 5 8.066 1.862 -2.635 31 HG2 LYS 5 HG2 LYS 5 6.994 3.841 -2.216 32 HG3 LYS 5 HG3 LYS 5 7.264 3.732 -0.475 33 HD2 LYS 5 HD2 LYS 5 9.335 4.739 -0.591 34 HD3 LYS 5 HD3 LYS 5 9.651 4.146 -2.221 35 HE2 LYS 5 HE2 LYS 5 7.465 6.175 -1.736 36 HE3 LYS 5 HE3 LYS 5 9.152 6.686 -1.954 37 HZ1 LYS 5 HZ1 LYS 5 8.585 6.532 -4.130 38 HZ2 LYS 5 HZ2 LYS 5 7.343 5.409 -3.854 39 HZ3 LYS 5 HZ3 LYS 5 8.963 4.897 -3.888 40 H ALA 6 H ALA 6 7.721 -1.222 -1.181 41 HA ALA 6 HA ALA 6 5.698 -1.472 -3.265 42 HB1 ALA 6 HB1 ALA 6 7.735 -3.133 -1.881 43 HB2 ALA 6 HB2 ALA 6 7.543 -2.823 -3.602 44 HB3 ALA 6 HB3 ALA 6 6.476 -3.968 -2.784 45 H PHE 7 H PHE 7 5.981 -2.454 0.139 46 HA PHE 7 HA PHE 7 3.385 -3.783 0.050 47 HB2 PHE 7 HB2 PHE 7 3.983 -4.556 2.191 48 HB3 PHE 7 HB3 PHE 7 5.545 -4.357 1.403 49 HD1 PHE 7 HD1 PHE 7 3.088 -2.507 3.538 50 HD2 PHE 7 HD2 PHE 7 7.199 -3.017 2.404 51 HE1 PHE 7 HE1 PHE 7 3.773 -0.927 5.320 52 HE2 PHE 7 HE2 PHE 7 7.883 -1.437 4.187 53 HZ PHE 7 HZ PHE 7 6.172 -0.392 5.646 54 H TYR 8 H TYR 8 4.760 -0.807 1.407 55 HA TYR 8 HA TYR 8 2.448 0.127 2.765 56 HB2 TYR 8 HB2 TYR 8 4.872 0.968 2.768 57 HB3 TYR 8 HB3 TYR 8 4.470 1.804 1.270 58 HD1 TYR 8 HD1 TYR 8 2.155 1.278 4.144 59 HD2 TYR 8 HD2 TYR 8 4.637 4.065 2.013 60 HE1 TYR 8 HE1 TYR 8 1.176 3.144 5.445 61 HE2 TYR 8 HE2 TYR 8 3.656 5.930 3.318 62 HH TYR 8 HH TYR 8 1.895 6.500 4.674 63 H ASP 9 H ASP 9 3.419 0.255 -0.635 64 HA ASP 9 HA ASP 9 1.284 2.052 -1.448 65 HB2 ASP 9 HB2 ASP 9 3.189 2.030 -2.827 66 HB3 ASP 9 HB3 ASP 9 3.329 0.274 -2.758 67 H LYS 10 H LYS 10 1.860 -1.463 -1.723 68 HA LYS 10 HA LYS 10 -0.489 -2.255 -3.036 69 HB2 LYS 10 HB2 LYS 10 1.433 -3.398 -1.092 70 HB3 LYS 10 HB3 LYS 10 -0.089 -4.271 -1.285 71 HG2 LYS 10 HG2 LYS 10 0.327 -4.064 -3.819 72 HG3 LYS 10 HG3 LYS 10 1.981 -3.634 -3.383 73 HD2 LYS 10 HD2 LYS 10 2.147 -5.749 -2.070 74 HD3 LYS 10 HD3 LYS 10 0.531 -6.189 -2.632 75 HE2 LYS 10 HE2 LYS 10 2.769 -5.513 -4.562 76 HE3 LYS 10 HE3 LYS 10 2.466 -7.168 -3.997 77 HZ1 LYS 10 HZ1 LYS 10 0.392 -5.397 -5.177 78 HZ2 LYS 10 HZ2 LYS 10 0.213 -7.034 -4.752 79 HZ3 LYS 10 HZ3 LYS 10 1.223 -6.595 -6.046 80 H VAL 11 H VAL 11 -0.047 -2.103 0.534 81 HA VAL 11 HA VAL 11 -2.692 -2.696 1.282 82 HB VAL 11 HB VAL 11 -2.102 -1.404 3.344 83 HG11 VAL 11 HG11 VAL 11 0.363 -2.884 2.457 84 HG12 VAL 11 HG12 VAL 11 -1.159 -3.749 2.667 85 HG13 VAL 11 HG13 VAL 11 -0.433 -2.897 4.029 86 HG21 VAL 11 HG21 VAL 11 -0.943 0.488 2.480 87 HG22 VAL 11 HG22 VAL 11 0.174 -0.522 1.560 88 HG23 VAL 11 HG23 VAL 11 0.288 -0.456 3.319 89 H ALA 12 H ALA 12 -1.280 0.516 0.550 90 HA ALA 12 HA ALA 12 -3.605 2.072 1.005 91 HB1 ALA 12 HB1 ALA 12 -2.169 3.143 -1.171 92 HB2 ALA 12 HB2 ALA 12 -0.995 2.291 -0.166 93 HB3 ALA 12 HB3 ALA 12 -2.000 3.561 0.533 94 H GLU 13 H GLU 13 -2.721 0.025 -1.718 95 HA GLU 13 HA GLU 13 -4.682 1.094 -3.537 96 HB2 GLU 13 HB2 GLU 13 -2.902 -1.276 -3.312 97 HB3 GLU 13 HB3 GLU 13 -4.279 -1.420 -4.407 98 HG2 GLU 13 HG2 GLU 13 -3.591 0.675 -5.528 99 HG3 GLU 13 HG3 GLU 13 -2.195 0.779 -4.458 100 H LYS 14 H LYS 14 -4.726 -1.264 -0.945 101 HA LYS 14 HA LYS 14 -7.382 -2.259 -1.590 102 HB2 LYS 14 HB2 LYS 14 -5.440 -2.569 0.709 103 HB3 LYS 14 HB3 LYS 14 -7.010 -3.371 0.673 104 HG2 LYS 14 HG2 LYS 14 -6.195 -4.160 -1.718 105 HG3 LYS 14 HG3 LYS 14 -4.598 -3.852 -1.035 106 HD2 LYS 14 HD2 LYS 14 -6.642 -5.487 0.465 107 HD3 LYS 14 HD3 LYS 14 -5.585 -6.227 -0.739 108 HE2 LYS 14 HE2 LYS 14 -3.634 -5.118 0.541 109 HE3 LYS 14 HE3 LYS 14 -4.808 -4.872 1.850 110 HZ1 LYS 14 HZ1 LYS 14 -3.454 -7.144 1.518 111 HZ2 LYS 14 HZ2 LYS 14 -4.835 -7.489 0.593 112 HZ3 LYS 14 HZ3 LYS 14 -4.990 -7.072 2.232 113 H PHE 15 H PHE 15 -5.904 0.283 0.262 114 HA PHE 15 HA PHE 15 -8.174 0.753 2.000 115 HB2 PHE 15 HB2 PHE 15 -5.763 1.397 2.409 116 HB3 PHE 15 HB3 PHE 15 -5.945 2.619 1.151 117 HD1 PHE 15 HD1 PHE 15 -9.068 2.224 2.735 118 HD2 PHE 15 HD2 PHE 15 -5.195 3.988 3.333 119 HE1 PHE 15 HE1 PHE 15 -10.037 3.791 4.393 120 HE2 PHE 15 HE2 PHE 15 -6.167 5.553 4.990 121 HZ PHE 15 HZ PHE 15 -8.586 5.454 5.521 122 H LYS 16 H LYS 16 -7.112 1.784 -1.141 123 HA LYS 16 HA LYS 16 -9.207 3.827 -1.386 124 HB2 LYS 16 HB2 LYS 16 -6.854 4.032 -2.248 125 HB3 LYS 16 HB3 LYS 16 -7.223 2.745 -3.397 126 HG2 LYS 16 HG2 LYS 16 -7.790 4.524 -4.729 127 HG3 LYS 16 HG3 LYS 16 -9.323 4.362 -3.871 128 HD2 LYS 16 HD2 LYS 16 -8.381 5.981 -2.141 129 HD3 LYS 16 HD3 LYS 16 -7.067 6.286 -3.277 130 HE2 LYS 16 HE2 LYS 16 -9.817 6.435 -4.407 131 HE3 LYS 16 HE3 LYS 16 -9.340 7.743 -3.304 132 HZ1 LYS 16 HZ1 LYS 16 -8.579 8.310 -5.486 133 HZ2 LYS 16 HZ2 LYS 16 -7.854 6.789 -5.692 134 HZ3 LYS 16 HZ3 LYS 16 -7.224 7.887 -4.560 135 H GLU 17 H GLU 17 -8.725 0.472 -2.101 136 HA GLU 17 HA GLU 17 -10.961 0.455 -4.046 137 HB2 GLU 17 HB2 GLU 17 -8.582 -0.735 -4.164 138 HB3 GLU 17 HB3 GLU 17 -9.433 -1.974 -3.240 139 HG2 GLU 17 HG2 GLU 17 -10.265 -2.737 -5.188 140 HG3 GLU 17 HG3 GLU 17 -11.207 -1.250 -5.291 141 H ALA 18 H ALA 18 -10.072 -0.447 -0.856 142 HA ALA 18 HA ALA 18 -12.502 -2.056 -0.422 143 HB1 ALA 18 HB1 ALA 18 -10.074 -2.582 0.301 144 HB2 ALA 18 HB2 ALA 18 -11.325 -2.769 1.530 145 HB3 ALA 18 HB3 ALA 18 -10.304 -1.330 1.522 146 H PHE 19 H PHE 19 -11.212 1.095 0.028 147 HA PHE 19 HA PHE 19 -11.845 2.871 1.543 148 HB2 PHE 19 HB2 PHE 19 -14.262 3.449 0.712 149 HB3 PHE 19 HB3 PHE 19 -12.936 3.437 -0.449 150 HD1 PHE 19 HD1 PHE 19 -15.398 1.053 1.085 151 HD2 PHE 19 HD2 PHE 19 -13.238 2.252 -2.427 152 HE1 PHE 19 HE1 PHE 19 -16.558 -0.702 -0.228 153 HE2 PHE 19 HE2 PHE 19 -14.396 0.498 -3.740 154 HZ PHE 19 HZ PHE 19 -16.054 -0.981 -2.641 155 HN1 NH2 20 HN1 NH2 20 -13.393 0.688 4.162 156 HN2 NH2 20 HN2 NH2 20 -11.975 0.632 3.232 Start of MODEL 23 1 H1 ACE 1 H1 ACE 1 13.293 -1.532 0.446 2 H2 ACE 1 H2 ACE 1 13.597 0.184 0.176 3 H3 ACE 1 H3 ACE 1 14.360 -1.019 -0.861 4 H ASP 2 H ASP 2 13.155 -1.902 -2.561 5 HA ASP 2 HA ASP 2 10.875 -0.406 -3.492 6 HB2 ASP 2 HB2 ASP 2 10.921 -2.081 -5.291 7 HB3 ASP 2 HB3 ASP 2 12.582 -1.619 -4.919 8 H TRP 3 H TRP 3 11.577 -3.311 -1.738 9 HA TRP 3 HA TRP 3 8.954 -4.444 -1.633 10 HB2 TRP 3 HB2 TRP 3 10.039 -6.003 -0.210 11 HB3 TRP 3 HB3 TRP 3 11.379 -5.379 -1.180 12 HD1 TRP 3 HD1 TRP 3 11.829 -2.639 0.093 13 HE1 TRP 3 HE1 TRP 3 12.622 -2.332 2.484 14 HE3 TRP 3 HE3 TRP 3 10.703 -7.245 1.966 15 HZ2 TRP 3 HZ2 TRP 3 12.877 -3.871 4.903 16 HZ3 TRP 3 HZ3 TRP 3 11.258 -7.809 4.316 17 HH2 TRP 3 HH2 TRP 3 12.343 -6.130 5.785 18 H PHE 4 H PHE 4 10.412 -1.731 -0.125 19 HA PHE 4 HA PHE 4 8.823 -1.776 2.320 20 HB2 PHE 4 HB2 PHE 4 11.077 -0.893 2.367 21 HB3 PHE 4 HB3 PHE 4 10.727 0.189 1.020 22 HD1 PHE 4 HD1 PHE 4 9.226 2.140 1.325 23 HD2 PHE 4 HD2 PHE 4 10.370 -0.381 4.609 24 HE1 PHE 4 HE1 PHE 4 8.456 3.873 2.924 25 HE2 PHE 4 HE2 PHE 4 9.601 1.352 6.207 26 HZ PHE 4 HZ PHE 4 8.645 3.479 5.365 27 H LYS 5 H LYS 5 9.203 0.507 -0.372 28 HA LYS 5 HA LYS 5 6.683 1.821 0.076 29 HB2 LYS 5 HB2 LYS 5 8.479 2.884 -1.177 30 HB3 LYS 5 HB3 LYS 5 8.541 1.534 -2.310 31 HG2 LYS 5 HG2 LYS 5 6.115 2.077 -2.891 32 HG3 LYS 5 HG3 LYS 5 6.333 3.576 -1.988 33 HD2 LYS 5 HD2 LYS 5 7.047 4.402 -3.987 34 HD3 LYS 5 HD3 LYS 5 8.559 3.595 -3.571 35 HE2 LYS 5 HE2 LYS 5 8.129 1.770 -4.986 36 HE3 LYS 5 HE3 LYS 5 6.380 2.070 -4.998 37 HZ1 LYS 5 HZ1 LYS 5 7.357 4.406 -5.898 38 HZ2 LYS 5 HZ2 LYS 5 6.816 3.148 -6.906 39 HZ3 LYS 5 HZ3 LYS 5 8.472 3.316 -6.567 40 H ALA 6 H ALA 6 7.613 -1.238 -1.124 41 HA ALA 6 HA ALA 6 5.466 -1.660 -3.025 42 HB1 ALA 6 HB1 ALA 6 7.303 -3.005 -3.384 43 HB2 ALA 6 HB2 ALA 6 6.317 -4.108 -2.422 44 HB3 ALA 6 HB3 ALA 6 7.616 -3.194 -1.662 45 H PHE 7 H PHE 7 5.967 -2.343 0.433 46 HA PHE 7 HA PHE 7 3.443 -3.797 0.625 47 HB2 PHE 7 HB2 PHE 7 4.122 -4.208 2.877 48 HB3 PHE 7 HB3 PHE 7 5.596 -4.248 1.921 49 HD1 PHE 7 HD1 PHE 7 3.490 -1.847 3.880 50 HD2 PHE 7 HD2 PHE 7 7.432 -2.973 2.623 51 HE1 PHE 7 HE1 PHE 7 4.449 -0.084 5.331 52 HE2 PHE 7 HE2 PHE 7 8.395 -1.215 4.078 53 HZ PHE 7 HZ PHE 7 6.905 0.233 5.431 54 H TYR 8 H TYR 8 4.648 -0.578 1.560 55 HA TYR 8 HA TYR 8 2.175 0.201 2.849 56 HB2 TYR 8 HB2 TYR 8 4.579 1.098 3.129 57 HB3 TYR 8 HB3 TYR 8 4.259 2.031 1.668 58 HD1 TYR 8 HD1 TYR 8 2.356 3.676 1.629 59 HD2 TYR 8 HD2 TYR 8 3.612 1.702 5.233 60 HE1 TYR 8 HE1 TYR 8 1.131 5.359 2.978 61 HE2 TYR 8 HE2 TYR 8 2.385 3.387 6.580 62 HH TYR 8 HH TYR 8 0.224 5.687 5.122 63 H ASP 9 H ASP 9 3.350 0.124 -0.416 64 HA ASP 9 HA ASP 9 1.427 2.056 -1.464 65 HB2 ASP 9 HB2 ASP 9 3.570 1.808 -2.537 66 HB3 ASP 9 HB3 ASP 9 3.364 0.062 -2.666 67 H LYS 10 H LYS 10 1.818 -1.492 -1.478 68 HA LYS 10 HA LYS 10 -0.520 -2.083 -3.007 69 HB2 LYS 10 HB2 LYS 10 1.392 -3.611 -2.511 70 HB3 LYS 10 HB3 LYS 10 0.848 -3.695 -0.834 71 HG2 LYS 10 HG2 LYS 10 -0.832 -5.132 -1.331 72 HG3 LYS 10 HG3 LYS 10 -1.290 -4.229 -2.774 73 HD2 LYS 10 HD2 LYS 10 1.257 -5.413 -3.275 74 HD3 LYS 10 HD3 LYS 10 0.204 -6.667 -2.614 75 HE2 LYS 10 HE2 LYS 10 -1.182 -6.647 -4.446 76 HE3 LYS 10 HE3 LYS 10 -1.021 -4.892 -4.669 77 HZ1 LYS 10 HZ1 LYS 10 0.830 -7.037 -5.490 78 HZ2 LYS 10 HZ2 LYS 10 1.423 -5.474 -5.190 79 HZ3 LYS 10 HZ3 LYS 10 0.252 -5.723 -6.394 80 H VAL 11 H VAL 11 0.018 -1.921 0.538 81 HA VAL 11 HA VAL 11 -2.621 -2.625 1.322 82 HB VAL 11 HB VAL 11 -1.974 -1.419 3.425 83 HG11 VAL 11 HG11 VAL 11 -1.195 -3.664 3.245 84 HG12 VAL 11 HG12 VAL 11 0.210 -2.720 3.738 85 HG13 VAL 11 HG13 VAL 11 0.030 -3.222 2.057 86 HG21 VAL 11 HG21 VAL 11 0.543 -0.616 3.258 87 HG22 VAL 11 HG22 VAL 11 -0.769 0.476 2.815 88 HG23 VAL 11 HG23 VAL 11 0.133 -0.375 1.560 89 H ALA 12 H ALA 12 -1.220 0.625 0.734 90 HA ALA 12 HA ALA 12 -3.604 2.092 1.264 91 HB1 ALA 12 HB1 ALA 12 -0.942 2.525 0.500 92 HB2 ALA 12 HB2 ALA 12 -2.137 3.756 0.909 93 HB3 ALA 12 HB3 ALA 12 -1.922 3.258 -0.769 94 H GLU 13 H GLU 13 -2.546 0.266 -1.514 95 HA GLU 13 HA GLU 13 -4.398 1.488 -3.382 96 HB2 GLU 13 HB2 GLU 13 -2.571 0.503 -4.432 97 HB3 GLU 13 HB3 GLU 13 -2.496 -0.821 -3.273 98 HG2 GLU 13 HG2 GLU 13 -4.526 -1.814 -4.277 99 HG3 GLU 13 HG3 GLU 13 -4.591 -0.493 -5.446 100 H LYS 14 H LYS 14 -4.492 -1.120 -1.058 101 HA LYS 14 HA LYS 14 -7.006 -2.175 -2.086 102 HB2 LYS 14 HB2 LYS 14 -4.833 -3.135 -0.643 103 HB3 LYS 14 HB3 LYS 14 -6.118 -3.018 0.559 104 HG2 LYS 14 HG2 LYS 14 -7.607 -4.206 -1.170 105 HG3 LYS 14 HG3 LYS 14 -6.108 -4.594 -2.015 106 HD2 LYS 14 HD2 LYS 14 -6.207 -6.444 -0.656 107 HD3 LYS 14 HD3 LYS 14 -5.389 -5.349 0.460 108 HE2 LYS 14 HE2 LYS 14 -7.607 -4.708 1.416 109 HE3 LYS 14 HE3 LYS 14 -8.377 -5.907 0.357 110 HZ1 LYS 14 HZ1 LYS 14 -6.570 -7.466 1.303 111 HZ2 LYS 14 HZ2 LYS 14 -7.943 -7.138 2.247 112 HZ3 LYS 14 HZ3 LYS 14 -6.478 -6.342 2.570 113 H PHE 15 H PHE 15 -5.791 0.100 0.207 114 HA PHE 15 HA PHE 15 -8.186 0.230 1.846 115 HB2 PHE 15 HB2 PHE 15 -5.617 0.935 2.169 116 HB3 PHE 15 HB3 PHE 15 -6.249 2.481 1.605 117 HD1 PHE 15 HD1 PHE 15 -8.077 3.622 2.863 118 HD2 PHE 15 HD2 PHE 15 -6.165 0.072 4.347 119 HE1 PHE 15 HE1 PHE 15 -8.983 4.079 5.125 120 HE2 PHE 15 HE2 PHE 15 -7.075 0.529 6.609 121 HZ PHE 15 HZ PHE 15 -8.482 2.533 6.998 122 H LYS 16 H LYS 16 -6.915 1.779 -1.018 123 HA LYS 16 HA LYS 16 -8.972 3.841 -1.143 124 HB2 LYS 16 HB2 LYS 16 -6.718 4.124 -2.106 125 HB3 LYS 16 HB3 LYS 16 -6.990 2.736 -3.162 126 HG2 LYS 16 HG2 LYS 16 -7.611 4.393 -4.629 127 HG3 LYS 16 HG3 LYS 16 -9.161 4.182 -3.812 128 HD2 LYS 16 HD2 LYS 16 -9.030 6.399 -3.365 129 HD3 LYS 16 HD3 LYS 16 -7.844 5.942 -2.142 130 HE2 LYS 16 HE2 LYS 16 -6.094 6.077 -4.045 131 HE3 LYS 16 HE3 LYS 16 -7.343 6.962 -4.943 132 HZ1 LYS 16 HZ1 LYS 16 -5.835 7.779 -2.618 133 HZ2 LYS 16 HZ2 LYS 16 -7.504 8.067 -2.491 134 HZ3 LYS 16 HZ3 LYS 16 -6.621 8.726 -3.784 135 H GLU 17 H GLU 17 -8.450 0.569 -2.239 136 HA GLU 17 HA GLU 17 -10.868 0.596 -3.937 137 HB2 GLU 17 HB2 GLU 17 -9.374 -0.717 -5.065 138 HB3 GLU 17 HB3 GLU 17 -8.379 -0.938 -3.629 139 HG2 GLU 17 HG2 GLU 17 -9.884 -2.692 -2.820 140 HG3 GLU 17 HG3 GLU 17 -10.957 -2.435 -4.195 141 H ALA 18 H ALA 18 -9.857 -0.152 -0.763 142 HA ALA 18 HA ALA 18 -11.860 -2.177 -0.171 143 HB1 ALA 18 HB1 ALA 18 -10.963 -1.545 2.207 144 HB2 ALA 18 HB2 ALA 18 -9.805 -0.553 1.321 145 HB3 ALA 18 HB3 ALA 18 -9.850 -2.297 1.064 146 H PHE 19 H PHE 19 -11.591 1.307 -0.030 147 HA PHE 19 HA PHE 19 -13.691 1.870 1.822 148 HB2 PHE 19 HB2 PHE 19 -12.154 3.236 -0.312 149 HB3 PHE 19 HB3 PHE 19 -13.674 3.997 0.162 150 HD1 PHE 19 HD1 PHE 19 -13.969 3.572 2.956 151 HD2 PHE 19 HD2 PHE 19 -10.352 4.275 0.748 152 HE1 PHE 19 HE1 PHE 19 -12.892 4.462 5.004 153 HE2 PHE 19 HE2 PHE 19 -9.274 5.166 2.797 154 HZ PHE 19 HZ PHE 19 -10.544 5.259 4.926 155 HN1 NH2 20 HN1 NH2 20 -16.552 0.884 -0.045 156 HN2 NH2 20 HN2 NH2 20 -15.656 0.687 1.382 Start of MODEL 24 1 H1 ACE 1 H1 ACE 1 13.443 -2.101 1.558 2 H2 ACE 1 H2 ACE 1 12.354 -1.031 2.442 3 H3 ACE 1 H3 ACE 1 13.686 -0.355 1.508 4 H ASP 2 H ASP 2 13.102 -2.403 -0.654 5 HA ASP 2 HA ASP 2 11.333 -0.791 -2.236 6 HB2 ASP 2 HB2 ASP 2 12.355 -3.643 -2.482 7 HB3 ASP 2 HB3 ASP 2 11.508 -2.780 -3.767 8 H TRP 3 H TRP 3 11.117 -3.574 -0.157 9 HA TRP 3 HA TRP 3 8.442 -4.385 -0.722 10 HB2 TRP 3 HB2 TRP 3 8.815 -5.832 1.129 11 HB3 TRP 3 HB3 TRP 3 10.452 -5.519 0.537 12 HD1 TRP 3 HD1 TRP 3 10.967 -2.703 1.556 13 HE1 TRP 3 HE1 TRP 3 11.104 -2.121 4.012 14 HE3 TRP 3 HE3 TRP 3 8.569 -6.753 3.521 15 HZ2 TRP 3 HZ2 TRP 3 10.376 -3.259 6.562 16 HZ3 TRP 3 HZ3 TRP 3 8.320 -6.986 5.977 17 HH2 TRP 3 HH2 TRP 3 9.220 -5.245 7.497 18 H PHE 4 H PHE 4 9.732 -1.653 0.862 19 HA PHE 4 HA PHE 4 7.449 -1.220 2.659 20 HB2 PHE 4 HB2 PHE 4 9.685 -0.648 3.425 21 HB3 PHE 4 HB3 PHE 4 9.966 0.333 1.987 22 HD1 PHE 4 HD1 PHE 4 7.923 0.054 5.080 23 HD2 PHE 4 HD2 PHE 4 9.182 2.576 1.841 24 HE1 PHE 4 HE1 PHE 4 6.933 2.018 6.227 25 HE2 PHE 4 HE2 PHE 4 8.193 4.541 2.985 26 HZ PHE 4 HZ PHE 4 7.069 4.262 5.179 27 H LYS 5 H LYS 5 8.961 0.275 -0.181 28 HA LYS 5 HA LYS 5 6.695 2.084 -0.593 29 HB2 LYS 5 HB2 LYS 5 8.983 1.356 -2.449 30 HB3 LYS 5 HB3 LYS 5 8.025 2.834 -2.477 31 HG2 LYS 5 HG2 LYS 5 8.980 3.604 -0.422 32 HG3 LYS 5 HG3 LYS 5 9.713 2.032 -0.099 33 HD2 LYS 5 HD2 LYS 5 10.624 2.843 -2.664 34 HD3 LYS 5 HD3 LYS 5 10.796 4.238 -1.598 35 HE2 LYS 5 HE2 LYS 5 11.777 1.462 -0.861 36 HE3 LYS 5 HE3 LYS 5 12.810 2.703 -1.596 37 HZ1 LYS 5 HZ1 LYS 5 12.406 4.172 0.182 38 HZ2 LYS 5 HZ2 LYS 5 12.756 2.678 0.910 39 HZ3 LYS 5 HZ3 LYS 5 11.150 3.219 0.804 40 H ALA 6 H ALA 6 7.545 -1.164 -1.214 41 HA ALA 6 HA ALA 6 5.951 -1.445 -3.676 42 HB1 ALA 6 HB1 ALA 6 7.972 -2.727 -3.458 43 HB2 ALA 6 HB2 ALA 6 6.627 -3.860 -3.334 44 HB3 ALA 6 HB3 ALA 6 7.472 -3.331 -1.881 45 H PHE 7 H PHE 7 5.732 -2.359 -0.261 46 HA PHE 7 HA PHE 7 3.071 -3.500 -0.675 47 HB2 PHE 7 HB2 PHE 7 3.436 -4.485 1.379 48 HB3 PHE 7 HB3 PHE 7 5.111 -4.099 1.005 49 HD1 PHE 7 HD1 PHE 7 5.743 -1.532 1.636 50 HD2 PHE 7 HD2 PHE 7 2.676 -3.896 3.484 51 HE1 PHE 7 HE1 PHE 7 5.848 -0.090 3.652 52 HE2 PHE 7 HE2 PHE 7 2.780 -2.461 5.502 53 HZ PHE 7 HZ PHE 7 4.365 -0.556 5.587 54 H TYR 8 H TYR 8 4.554 -0.517 0.149 55 HA TYR 8 HA TYR 8 2.320 0.703 1.524 56 HB2 TYR 8 HB2 TYR 8 4.443 1.697 1.858 57 HB3 TYR 8 HB3 TYR 8 4.844 1.609 0.141 58 HD1 TYR 8 HD1 TYR 8 2.807 3.385 2.676 59 HD2 TYR 8 HD2 TYR 8 4.129 3.293 -1.408 60 HE1 TYR 8 HE1 TYR 8 1.932 5.680 2.342 61 HE2 TYR 8 HE2 TYR 8 3.255 5.590 -1.744 62 HH TYR 8 HH TYR 8 1.544 7.303 0.871 63 H ASP 9 H ASP 9 3.458 0.438 -1.825 64 HA ASP 9 HA ASP 9 1.438 2.192 -2.945 65 HB2 ASP 9 HB2 ASP 9 3.400 1.871 -4.232 66 HB3 ASP 9 HB3 ASP 9 3.397 0.130 -3.956 67 H LYS 10 H LYS 10 1.896 -1.353 -3.005 68 HA LYS 10 HA LYS 10 -0.594 -2.093 -4.101 69 HB2 LYS 10 HB2 LYS 10 1.578 -3.263 -2.514 70 HB3 LYS 10 HB3 LYS 10 0.029 -4.082 -2.307 71 HG2 LYS 10 HG2 LYS 10 0.726 -5.197 -4.189 72 HG3 LYS 10 HG3 LYS 10 -0.001 -3.798 -4.981 73 HD2 LYS 10 HD2 LYS 10 2.089 -2.760 -5.333 74 HD3 LYS 10 HD3 LYS 10 2.892 -3.768 -4.130 75 HE2 LYS 10 HE2 LYS 10 1.636 -5.068 -6.540 76 HE3 LYS 10 HE3 LYS 10 3.244 -4.326 -6.673 77 HZ1 LYS 10 HZ1 LYS 10 4.156 -5.825 -5.286 78 HZ2 LYS 10 HZ2 LYS 10 2.835 -6.797 -5.733 79 HZ3 LYS 10 HZ3 LYS 10 2.790 -5.909 -4.284 80 H VAL 11 H VAL 11 0.251 -1.978 -0.607 81 HA VAL 11 HA VAL 11 -2.304 -2.539 0.430 82 HB VAL 11 HB VAL 11 0.016 -2.242 1.544 83 HG11 VAL 11 HG11 VAL 11 0.414 -0.053 2.562 84 HG12 VAL 11 HG12 VAL 11 -1.046 0.586 1.806 85 HG13 VAL 11 HG13 VAL 11 0.331 0.115 0.807 86 HG21 VAL 11 HG21 VAL 11 -2.218 -0.951 3.094 87 HG22 VAL 11 HG22 VAL 11 -1.011 -2.106 3.656 88 HG23 VAL 11 HG23 VAL 11 -2.330 -2.646 2.615 89 H ALA 12 H ALA 12 -0.918 0.596 -0.491 90 HA ALA 12 HA ALA 12 -3.064 2.243 0.365 91 HB1 ALA 12 HB1 ALA 12 -1.178 2.503 -1.981 92 HB2 ALA 12 HB2 ALA 12 -0.860 3.042 -0.331 93 HB3 ALA 12 HB3 ALA 12 -2.120 3.824 -1.287 94 H GLU 13 H GLU 13 -2.724 0.228 -2.506 95 HA GLU 13 HA GLU 13 -5.024 1.419 -3.829 96 HB2 GLU 13 HB2 GLU 13 -2.894 0.075 -4.698 97 HB3 GLU 13 HB3 GLU 13 -3.988 -1.294 -4.498 98 HG2 GLU 13 HG2 GLU 13 -5.070 -0.748 -6.393 99 HG3 GLU 13 HG3 GLU 13 -5.415 0.859 -5.753 100 H LYS 14 H LYS 14 -4.454 -1.093 -1.516 101 HA LYS 14 HA LYS 14 -7.077 -2.314 -1.894 102 HB2 LYS 14 HB2 LYS 14 -4.688 -2.718 -0.097 103 HB3 LYS 14 HB3 LYS 14 -6.198 -3.589 0.176 104 HG2 LYS 14 HG2 LYS 14 -5.450 -3.687 -2.621 105 HG3 LYS 14 HG3 LYS 14 -4.148 -4.305 -1.603 106 HD2 LYS 14 HD2 LYS 14 -5.632 -5.889 -0.545 107 HD3 LYS 14 HD3 LYS 14 -7.037 -5.181 -1.343 108 HE2 LYS 14 HE2 LYS 14 -6.721 -6.674 -3.021 109 HE3 LYS 14 HE3 LYS 14 -5.221 -5.809 -3.416 110 HZ1 LYS 14 HZ1 LYS 14 -5.175 -8.317 -2.659 111 HZ2 LYS 14 HZ2 LYS 14 -5.202 -7.615 -1.112 112 HZ3 LYS 14 HZ3 LYS 14 -3.952 -7.237 -2.199 113 H PHE 15 H PHE 15 -5.453 0.083 0.003 114 HA PHE 15 HA PHE 15 -7.434 0.207 2.122 115 HB2 PHE 15 HB2 PHE 15 -5.143 0.921 2.505 116 HB3 PHE 15 HB3 PHE 15 -5.223 2.036 1.140 117 HD1 PHE 15 HD1 PHE 15 -7.077 3.870 1.242 118 HD2 PHE 15 HD2 PHE 15 -5.663 1.687 4.659 119 HE1 PHE 15 HE1 PHE 15 -7.940 5.651 2.736 120 HE2 PHE 15 HE2 PHE 15 -6.525 3.468 6.153 121 HZ PHE 15 HZ PHE 15 -7.662 5.450 5.191 122 H LYS 16 H LYS 16 -6.873 1.679 -0.998 123 HA LYS 16 HA LYS 16 -8.976 3.681 -0.722 124 HB2 LYS 16 HB2 LYS 16 -6.794 3.584 -2.194 125 HB3 LYS 16 HB3 LYS 16 -7.828 2.695 -3.311 126 HG2 LYS 16 HG2 LYS 16 -9.503 4.675 -2.922 127 HG3 LYS 16 HG3 LYS 16 -8.064 5.541 -2.378 128 HD2 LYS 16 HD2 LYS 16 -7.260 5.744 -4.481 129 HD3 LYS 16 HD3 LYS 16 -7.623 4.059 -4.865 130 HE2 LYS 16 HE2 LYS 16 -10.052 5.681 -4.598 131 HE3 LYS 16 HE3 LYS 16 -8.981 6.251 -5.893 132 HZ1 LYS 16 HZ1 LYS 16 -8.739 3.835 -6.514 133 HZ2 LYS 16 HZ2 LYS 16 -10.256 4.529 -6.839 134 HZ3 LYS 16 HZ3 LYS 16 -10.052 3.517 -5.488 135 H GLU 17 H GLU 17 -8.605 0.390 -1.813 136 HA GLU 17 HA GLU 17 -11.315 0.329 -2.994 137 HB2 GLU 17 HB2 GLU 17 -9.627 -0.771 -4.272 138 HB3 GLU 17 HB3 GLU 17 -8.951 -1.548 -2.840 139 HG2 GLU 17 HG2 GLU 17 -11.056 -2.846 -2.585 140 HG3 GLU 17 HG3 GLU 17 -11.659 -2.123 -4.077 141 H ALA 18 H ALA 18 -9.645 -0.358 -0.085 142 HA ALA 18 HA ALA 18 -11.557 -2.330 0.936 143 HB1 ALA 18 HB1 ALA 18 -9.133 -0.854 1.996 144 HB2 ALA 18 HB2 ALA 18 -9.251 -2.561 1.569 145 HB3 ALA 18 HB3 ALA 18 -10.071 -1.953 3.007 146 H PHE 19 H PHE 19 -11.031 1.094 0.940 147 HA PHE 19 HA PHE 19 -13.174 1.488 2.962 148 HB2 PHE 19 HB2 PHE 19 -10.696 2.966 2.163 149 HB3 PHE 19 HB3 PHE 19 -12.021 3.849 2.923 150 HD1 PHE 19 HD1 PHE 19 -13.106 2.424 4.990 151 HD2 PHE 19 HD2 PHE 19 -9.043 2.217 3.616 152 HE1 PHE 19 HE1 PHE 19 -12.399 1.587 7.213 153 HE2 PHE 19 HE2 PHE 19 -8.331 1.381 5.839 154 HZ PHE 19 HZ PHE 19 -10.011 1.063 7.639 155 HN1 NH2 20 HN1 NH2 20 -15.261 2.938 0.504 156 HN2 NH2 20 HN2 NH2 20 -15.128 1.971 1.893 Start of MODEL 25 1 H1 ACE 1 H1 ACE 1 14.242 -1.841 -0.169 2 H2 ACE 1 H2 ACE 1 12.965 -1.922 1.047 3 H3 ACE 1 H3 ACE 1 13.606 -0.359 0.544 4 H ASP 2 H ASP 2 13.174 -2.713 -1.936 5 HA ASP 2 HA ASP 2 11.251 -1.077 -3.312 6 HB2 ASP 2 HB2 ASP 2 11.654 -2.593 -5.024 7 HB3 ASP 2 HB3 ASP 2 13.030 -3.024 -4.015 8 H TRP 3 H TRP 3 11.313 -3.858 -1.241 9 HA TRP 3 HA TRP 3 8.555 -4.586 -1.315 10 HB2 TRP 3 HB2 TRP 3 9.229 -6.110 0.360 11 HB3 TRP 3 HB3 TRP 3 10.768 -5.765 -0.439 12 HD1 TRP 3 HD1 TRP 3 11.898 -3.348 0.580 13 HE1 TRP 3 HE1 TRP 3 12.193 -2.692 3.025 14 HE3 TRP 3 HE3 TRP 3 8.635 -6.600 2.764 15 HZ2 TRP 3 HZ2 TRP 3 11.250 -3.481 5.615 16 HZ3 TRP 3 HZ3 TRP 3 8.357 -6.634 5.227 17 HH2 TRP 3 HH2 TRP 3 9.659 -5.082 6.655 18 H PHE 4 H PHE 4 10.361 -2.088 0.323 19 HA PHE 4 HA PHE 4 8.550 -1.635 2.523 20 HB2 PHE 4 HB2 PHE 4 10.727 -0.867 2.886 21 HB3 PHE 4 HB3 PHE 4 10.913 -0.323 1.224 22 HD1 PHE 4 HD1 PHE 4 8.701 0.416 4.181 23 HD2 PHE 4 HD2 PHE 4 10.971 1.967 0.877 24 HE1 PHE 4 HE1 PHE 4 8.104 2.729 4.854 25 HE2 PHE 4 HE2 PHE 4 10.374 4.278 1.550 26 HZ PHE 4 HZ PHE 4 8.940 4.659 3.538 27 H LYS 5 H LYS 5 9.340 0.321 -0.320 28 HA LYS 5 HA LYS 5 6.937 1.911 -0.130 29 HB2 LYS 5 HB2 LYS 5 9.169 2.456 -1.258 30 HB3 LYS 5 HB3 LYS 5 8.659 1.386 -2.565 31 HG2 LYS 5 HG2 LYS 5 6.914 2.795 -3.218 32 HG3 LYS 5 HG3 LYS 5 6.811 3.564 -1.635 33 HD2 LYS 5 HD2 LYS 5 9.284 4.335 -2.230 34 HD3 LYS 5 HD3 LYS 5 8.711 4.098 -3.881 35 HE2 LYS 5 HE2 LYS 5 7.067 5.689 -1.905 36 HE3 LYS 5 HE3 LYS 5 8.371 6.454 -2.833 37 HZ1 LYS 5 HZ1 LYS 5 6.311 4.749 -4.107 38 HZ2 LYS 5 HZ2 LYS 5 7.390 5.824 -4.857 39 HZ3 LYS 5 HZ3 LYS 5 6.102 6.421 -3.925 40 H ALA 6 H ALA 6 7.610 -1.285 -1.095 41 HA ALA 6 HA ALA 6 5.553 -1.499 -3.159 42 HB1 ALA 6 HB1 ALA 6 6.171 -4.001 -2.641 43 HB2 ALA 6 HB2 ALA 6 7.464 -3.254 -1.711 44 HB3 ALA 6 HB3 ALA 6 7.335 -2.945 -3.440 45 H PHE 7 H PHE 7 5.757 -2.109 0.333 46 HA PHE 7 HA PHE 7 3.133 -3.406 0.287 47 HB2 PHE 7 HB2 PHE 7 3.628 -4.052 2.524 48 HB3 PHE 7 HB3 PHE 7 5.162 -4.148 1.669 49 HD1 PHE 7 HD1 PHE 7 3.141 -1.583 3.557 50 HD2 PHE 7 HD2 PHE 7 7.022 -3.238 2.746 51 HE1 PHE 7 HE1 PHE 7 4.145 -0.036 5.208 52 HE2 PHE 7 HE2 PHE 7 8.025 -1.682 4.391 53 HZ PHE 7 HZ PHE 7 6.588 -0.082 5.622 54 H TYR 8 H TYR 8 4.590 -0.378 1.410 55 HA TYR 8 HA TYR 8 2.183 0.581 2.671 56 HB2 TYR 8 HB2 TYR 8 4.402 1.461 3.200 57 HB3 TYR 8 HB3 TYR 8 4.620 1.975 1.525 58 HD1 TYR 8 HD1 TYR 8 1.774 2.225 3.958 59 HD2 TYR 8 HD2 TYR 8 4.476 4.296 1.341 60 HE1 TYR 8 HE1 TYR 8 0.612 4.360 4.450 61 HE2 TYR 8 HE2 TYR 8 3.315 6.432 1.829 62 HH TYR 8 HH TYR 8 1.027 7.146 2.603 63 H ASP 9 H ASP 9 3.476 0.618 -0.603 64 HA ASP 9 HA ASP 9 1.590 2.578 -1.625 65 HB2 ASP 9 HB2 ASP 9 3.764 2.201 -2.655 66 HB3 ASP 9 HB3 ASP 9 3.384 0.496 -2.904 67 H LYS 10 H LYS 10 1.950 -0.920 -2.283 68 HA LYS 10 HA LYS 10 -0.481 -1.370 -3.590 69 HB2 LYS 10 HB2 LYS 10 1.612 -2.841 -2.929 70 HB3 LYS 10 HB3 LYS 10 0.572 -3.330 -1.590 71 HG2 LYS 10 HG2 LYS 10 -1.102 -3.424 -3.818 72 HG3 LYS 10 HG3 LYS 10 0.430 -4.080 -4.401 73 HD2 LYS 10 HD2 LYS 10 -1.030 -5.844 -3.433 74 HD3 LYS 10 HD3 LYS 10 0.483 -5.673 -2.541 75 HE2 LYS 10 HE2 LYS 10 -0.622 -5.102 -0.644 76 HE3 LYS 10 HE3 LYS 10 -1.583 -3.882 -1.505 77 HZ1 LYS 10 HZ1 LYS 10 -2.681 -6.080 -0.585 78 HZ2 LYS 10 HZ2 LYS 10 -2.124 -6.700 -2.067 79 HZ3 LYS 10 HZ3 LYS 10 -3.191 -5.379 -2.044 80 H VAL 11 H VAL 11 0.143 -1.494 -0.056 81 HA VAL 11 HA VAL 11 -2.427 -2.254 0.795 82 HB VAL 11 HB VAL 11 -0.375 -0.446 1.980 83 HG11 VAL 11 HG11 VAL 11 -1.700 -1.437 4.120 84 HG12 VAL 11 HG12 VAL 11 -3.027 -1.308 2.967 85 HG13 VAL 11 HG13 VAL 11 -2.086 0.122 3.389 86 HG21 VAL 11 HG21 VAL 11 0.474 -2.367 3.054 87 HG22 VAL 11 HG22 VAL 11 0.078 -2.939 1.434 88 HG23 VAL 11 HG23 VAL 11 -1.014 -3.272 2.778 89 H ALA 12 H ALA 12 -1.176 1.025 0.111 90 HA ALA 12 HA ALA 12 -3.497 2.500 0.817 91 HB1 ALA 12 HB1 ALA 12 -2.234 3.514 -1.561 92 HB2 ALA 12 HB2 ALA 12 -1.010 2.898 -0.451 93 HB3 ALA 12 HB3 ALA 12 -2.144 4.138 0.084 94 H GLU 13 H GLU 13 -2.745 0.576 -2.022 95 HA GLU 13 HA GLU 13 -4.957 1.460 -3.634 96 HB2 GLU 13 HB2 GLU 13 -2.738 0.030 -4.059 97 HB3 GLU 13 HB3 GLU 13 -3.858 -1.308 -3.799 98 HG2 GLU 13 HG2 GLU 13 -5.198 0.524 -5.487 99 HG3 GLU 13 HG3 GLU 13 -3.561 0.366 -6.129 100 H LYS 14 H LYS 14 -4.547 -0.825 -1.021 101 HA LYS 14 HA LYS 14 -7.119 -2.116 -1.420 102 HB2 LYS 14 HB2 LYS 14 -5.455 -3.513 -0.511 103 HB3 LYS 14 HB3 LYS 14 -4.827 -2.233 0.527 104 HG2 LYS 14 HG2 LYS 14 -6.692 -2.400 2.017 105 HG3 LYS 14 HG3 LYS 14 -7.584 -3.425 0.891 106 HD2 LYS 14 HD2 LYS 14 -6.566 -5.285 1.652 107 HD3 LYS 14 HD3 LYS 14 -4.973 -4.547 1.498 108 HE2 LYS 14 HE2 LYS 14 -5.146 -3.517 3.670 109 HE3 LYS 14 HE3 LYS 14 -6.857 -3.967 3.805 110 HZ1 LYS 14 HZ1 LYS 14 -4.552 -5.549 4.337 111 HZ2 LYS 14 HZ2 LYS 14 -5.518 -6.290 3.153 112 HZ3 LYS 14 HZ3 LYS 14 -6.181 -5.891 4.668 113 H PHE 15 H PHE 15 -5.826 0.651 0.228 114 HA PHE 15 HA PHE 15 -8.015 0.859 2.132 115 HB2 PHE 15 HB2 PHE 15 -5.779 1.819 2.558 116 HB3 PHE 15 HB3 PHE 15 -5.935 2.831 1.123 117 HD1 PHE 15 HD1 PHE 15 -9.010 2.299 2.933 118 HD2 PHE 15 HD2 PHE 15 -5.498 4.768 2.755 119 HE1 PHE 15 HE1 PHE 15 -10.163 4.037 4.276 120 HE2 PHE 15 HE2 PHE 15 -6.654 6.505 4.097 121 HZ PHE 15 HZ PHE 15 -8.985 6.139 4.857 122 H LYS 16 H LYS 16 -7.177 1.991 -1.058 123 HA LYS 16 HA LYS 16 -9.565 3.684 -1.330 124 HB2 LYS 16 HB2 LYS 16 -7.353 2.824 -3.215 125 HB3 LYS 16 HB3 LYS 16 -8.585 4.024 -3.608 126 HG2 LYS 16 HG2 LYS 16 -7.768 5.127 -1.344 127 HG3 LYS 16 HG3 LYS 16 -6.296 4.217 -1.688 128 HD2 LYS 16 HD2 LYS 16 -7.608 6.345 -3.387 129 HD3 LYS 16 HD3 LYS 16 -5.968 6.325 -2.735 130 HE2 LYS 16 HE2 LYS 16 -5.334 4.502 -4.223 131 HE3 LYS 16 HE3 LYS 16 -7.005 4.352 -4.806 132 HZ1 LYS 16 HZ1 LYS 16 -5.777 7.003 -4.875 133 HZ2 LYS 16 HZ2 LYS 16 -6.891 6.296 -5.947 134 HZ3 LYS 16 HZ3 LYS 16 -5.244 5.881 -6.029 135 H GLU 17 H GLU 17 -8.608 0.422 -1.905 136 HA GLU 17 HA GLU 17 -10.802 -0.059 -3.831 137 HB2 GLU 17 HB2 GLU 17 -8.689 -1.013 -4.438 138 HB3 GLU 17 HB3 GLU 17 -8.420 -1.617 -2.803 139 HG2 GLU 17 HG2 GLU 17 -9.091 -3.534 -3.998 140 HG3 GLU 17 HG3 GLU 17 -10.567 -3.016 -3.186 141 H ALA 18 H ALA 18 -9.556 -1.291 -0.761 142 HA ALA 18 HA ALA 18 -11.854 -2.906 -0.133 143 HB1 ALA 18 HB1 ALA 18 -10.634 -3.307 1.866 144 HB2 ALA 18 HB2 ALA 18 -9.868 -1.719 1.809 145 HB3 ALA 18 HB3 ALA 18 -9.382 -2.973 0.668 146 H PHE 19 H PHE 19 -11.061 0.459 0.166 147 HA PHE 19 HA PHE 19 -12.120 2.249 1.296 148 HB2 PHE 19 HB2 PHE 19 -14.469 2.356 0.613 149 HB3 PHE 19 HB3 PHE 19 -13.506 1.666 -0.691 150 HD1 PHE 19 HD1 PHE 19 -15.616 0.667 2.252 151 HD2 PHE 19 HD2 PHE 19 -14.081 -0.412 -1.610 152 HE1 PHE 19 HE1 PHE 19 -17.015 -1.373 2.268 153 HE2 PHE 19 HE2 PHE 19 -15.484 -2.455 -1.594 154 HZ PHE 19 HZ PHE 19 -16.946 -2.933 0.344 155 HN1 NH2 20 HN1 NH2 20 -14.392 1.512 4.157 156 HN2 NH2 20 HN2 NH2 20 -14.477 2.474 2.760 Start of MODEL 26 1 H1 ACE 1 H1 ACE 1 13.379 -2.651 0.308 2 H2 ACE 1 H2 ACE 1 12.727 -1.438 1.408 3 H3 ACE 1 H3 ACE 1 13.649 -0.937 -0.009 4 H ASP 2 H ASP 2 12.161 -3.248 -1.443 5 HA ASP 2 HA ASP 2 10.076 -1.655 -2.615 6 HB2 ASP 2 HB2 ASP 2 11.101 -4.451 -2.723 7 HB3 ASP 2 HB3 ASP 2 9.477 -4.162 -3.351 8 H TRP 3 H TRP 3 10.339 -3.280 0.320 9 HA TRP 3 HA TRP 3 7.543 -4.032 0.537 10 HB2 TRP 3 HB2 TRP 3 9.534 -3.943 2.787 11 HB3 TRP 3 HB3 TRP 3 8.241 -5.120 2.504 12 HD1 TRP 3 HD1 TRP 3 8.918 -5.436 -0.633 13 HE1 TRP 3 HE1 TRP 3 10.972 -6.739 -1.360 14 HE3 TRP 3 HE3 TRP 3 11.460 -5.443 3.750 15 HZ2 TRP 3 HZ2 TRP 3 13.420 -7.750 -0.186 16 HZ3 TRP 3 HZ3 TRP 3 13.648 -6.600 3.947 17 HH2 TRP 3 HH2 TRP 3 14.628 -7.761 1.984 18 H PHE 4 H PHE 4 9.736 -1.499 1.322 19 HA PHE 4 HA PHE 4 7.932 -0.043 3.066 20 HB2 PHE 4 HB2 PHE 4 10.293 0.273 3.323 21 HB3 PHE 4 HB3 PHE 4 10.512 0.530 1.591 22 HD1 PHE 4 HD1 PHE 4 7.926 1.926 3.896 23 HD2 PHE 4 HD2 PHE 4 11.322 2.733 1.393 24 HE1 PHE 4 HE1 PHE 4 7.583 4.361 4.216 25 HE2 PHE 4 HE2 PHE 4 10.979 5.167 1.712 26 HZ PHE 4 HZ PHE 4 9.111 5.982 3.124 27 H LYS 5 H LYS 5 9.143 0.334 -0.272 28 HA LYS 5 HA LYS 5 7.011 2.260 -0.872 29 HB2 LYS 5 HB2 LYS 5 8.348 2.824 -2.728 30 HB3 LYS 5 HB3 LYS 5 9.513 2.416 -1.470 31 HG2 LYS 5 HG2 LYS 5 9.808 0.189 -2.398 32 HG3 LYS 5 HG3 LYS 5 8.527 0.474 -3.576 33 HD2 LYS 5 HD2 LYS 5 10.679 0.800 -4.663 34 HD3 LYS 5 HD3 LYS 5 9.868 2.360 -4.516 35 HE2 LYS 5 HE2 LYS 5 11.553 1.659 -2.190 36 HE3 LYS 5 HE3 LYS 5 12.447 1.911 -3.702 37 HZ1 LYS 5 HZ1 LYS 5 11.726 3.942 -2.225 38 HZ2 LYS 5 HZ2 LYS 5 10.256 3.747 -3.054 39 HZ3 LYS 5 HZ3 LYS 5 11.689 4.040 -3.918 40 H ALA 6 H ALA 6 8.029 -1.043 -2.078 41 HA ALA 6 HA ALA 6 5.817 -0.997 -3.980 42 HB1 ALA 6 HB1 ALA 6 8.195 -2.389 -3.632 43 HB2 ALA 6 HB2 ALA 6 6.997 -2.654 -4.901 44 HB3 ALA 6 HB3 ALA 6 6.933 -3.602 -3.415 45 H PHE 7 H PHE 7 6.170 -2.013 -0.637 46 HA PHE 7 HA PHE 7 3.658 -3.563 -0.839 47 HB2 PHE 7 HB2 PHE 7 5.958 -3.394 0.960 48 HB3 PHE 7 HB3 PHE 7 4.425 -3.627 1.782 49 HD1 PHE 7 HD1 PHE 7 6.569 -4.942 -0.968 50 HD2 PHE 7 HD2 PHE 7 3.384 -5.758 1.795 51 HE1 PHE 7 HE1 PHE 7 6.613 -7.331 -1.626 52 HE2 PHE 7 HE2 PHE 7 3.428 -8.150 1.137 53 HZ PHE 7 HZ PHE 7 5.043 -8.935 -0.574 54 H TYR 8 H TYR 8 4.985 -0.587 0.653 55 HA TYR 8 HA TYR 8 2.601 0.050 2.123 56 HB2 TYR 8 HB2 TYR 8 4.910 1.022 2.418 57 HB3 TYR 8 HB3 TYR 8 4.662 1.913 0.918 58 HD1 TYR 8 HD1 TYR 8 1.691 1.355 2.940 59 HD2 TYR 8 HD2 TYR 8 5.016 4.003 2.304 60 HE1 TYR 8 HE1 TYR 8 0.513 3.136 4.192 61 HE2 TYR 8 HE2 TYR 8 3.834 5.784 3.558 62 HH TYR 8 HH TYR 8 1.503 6.379 4.148 63 H ASP 9 H ASP 9 3.604 0.418 -1.205 64 HA ASP 9 HA ASP 9 1.504 2.286 -1.940 65 HB2 ASP 9 HB2 ASP 9 3.583 2.210 -3.175 66 HB3 ASP 9 HB3 ASP 9 3.403 0.479 -3.463 67 H LYS 10 H LYS 10 2.080 -1.217 -2.469 68 HA LYS 10 HA LYS 10 -0.285 -1.895 -3.819 69 HB2 LYS 10 HB2 LYS 10 1.622 -3.398 -3.341 70 HB3 LYS 10 HB3 LYS 10 1.177 -3.415 -1.634 71 HG2 LYS 10 HG2 LYS 10 -0.122 -5.201 -2.119 72 HG3 LYS 10 HG3 LYS 10 -1.195 -4.069 -2.940 73 HD2 LYS 10 HD2 LYS 10 0.971 -4.628 -4.708 74 HD3 LYS 10 HD3 LYS 10 0.374 -6.169 -4.089 75 HE2 LYS 10 HE2 LYS 10 -1.571 -5.998 -5.258 76 HE3 LYS 10 HE3 LYS 10 -1.784 -4.297 -4.800 77 HZ1 LYS 10 HZ1 LYS 10 0.106 -3.802 -6.351 78 HZ2 LYS 10 HZ2 LYS 10 -1.328 -4.310 -7.109 79 HZ3 LYS 10 HZ3 LYS 10 -0.029 -5.390 -6.928 80 H VAL 11 H VAL 11 0.215 -1.940 -0.260 81 HA VAL 11 HA VAL 11 -2.427 -2.576 0.477 82 HB VAL 11 HB VAL 11 -1.760 -1.242 2.587 83 HG11 VAL 11 HG11 VAL 11 -1.409 -3.690 2.260 84 HG12 VAL 11 HG12 VAL 11 -0.146 -2.949 3.241 85 HG13 VAL 11 HG13 VAL 11 0.169 -3.340 1.550 86 HG21 VAL 11 HG21 VAL 11 0.272 -0.374 0.710 87 HG22 VAL 11 HG22 VAL 11 1.013 -1.163 2.100 88 HG23 VAL 11 HG23 VAL 11 -0.060 0.216 2.334 89 H ALA 12 H ALA 12 -1.017 0.698 0.003 90 HA ALA 12 HA ALA 12 -3.259 2.263 0.614 91 HB1 ALA 12 HB1 ALA 12 -0.810 2.441 -0.945 92 HB2 ALA 12 HB2 ALA 12 -1.591 3.666 0.055 93 HB3 ALA 12 HB3 ALA 12 -2.100 3.439 -1.619 94 H GLU 13 H GLU 13 -2.607 0.384 -2.313 95 HA GLU 13 HA GLU 13 -4.804 1.440 -3.840 96 HB2 GLU 13 HB2 GLU 13 -3.253 0.279 -5.133 97 HB3 GLU 13 HB3 GLU 13 -2.974 -0.928 -3.885 98 HG2 GLU 13 HG2 GLU 13 -5.719 -0.971 -4.921 99 HG3 GLU 13 HG3 GLU 13 -4.503 -1.311 -6.154 100 H LYS 14 H LYS 14 -4.429 -1.034 -1.391 101 HA LYS 14 HA LYS 14 -7.144 -2.031 -1.704 102 HB2 LYS 14 HB2 LYS 14 -4.798 -3.076 -0.848 103 HB3 LYS 14 HB3 LYS 14 -5.527 -2.633 0.695 104 HG2 LYS 14 HG2 LYS 14 -7.643 -3.786 -0.633 105 HG3 LYS 14 HG3 LYS 14 -6.279 -4.762 -1.183 106 HD2 LYS 14 HD2 LYS 14 -6.014 -5.720 0.847 107 HD3 LYS 14 HD3 LYS 14 -6.173 -4.175 1.684 108 HE2 LYS 14 HE2 LYS 14 -8.323 -4.636 2.227 109 HE3 LYS 14 HE3 LYS 14 -8.718 -4.994 0.532 110 HZ1 LYS 14 HZ1 LYS 14 -8.940 -7.034 1.644 111 HZ2 LYS 14 HZ2 LYS 14 -7.525 -6.799 2.553 112 HZ3 LYS 14 HZ3 LYS 14 -7.424 -7.122 0.889 113 H PHE 15 H PHE 15 -5.512 0.466 0.008 114 HA PHE 15 HA PHE 15 -7.387 0.670 2.193 115 HB2 PHE 15 HB2 PHE 15 -5.103 2.155 1.036 116 HB3 PHE 15 HB3 PHE 15 -6.255 3.132 1.943 117 HD1 PHE 15 HD1 PHE 15 -4.282 -0.044 2.195 118 HD2 PHE 15 HD2 PHE 15 -6.098 3.247 4.273 119 HE1 PHE 15 HE1 PHE 15 -3.273 -0.830 4.318 120 HE2 PHE 15 HE2 PHE 15 -5.087 2.461 6.396 121 HZ PHE 15 HZ PHE 15 -3.675 0.423 6.419 122 H LYS 16 H LYS 16 -7.039 2.053 -1.005 123 HA LYS 16 HA LYS 16 -9.428 3.735 -0.640 124 HB2 LYS 16 HB2 LYS 16 -7.426 3.307 -2.858 125 HB3 LYS 16 HB3 LYS 16 -8.785 4.424 -2.990 126 HG2 LYS 16 HG2 LYS 16 -6.545 4.523 -0.952 127 HG3 LYS 16 HG3 LYS 16 -6.853 5.684 -2.244 128 HD2 LYS 16 HD2 LYS 16 -9.140 6.068 -1.174 129 HD3 LYS 16 HD3 LYS 16 -8.541 5.158 0.213 130 HE2 LYS 16 HE2 LYS 16 -8.260 7.683 0.395 131 HE3 LYS 16 HE3 LYS 16 -6.750 6.765 0.570 132 HZ1 LYS 16 HZ1 LYS 16 -6.857 8.706 -1.128 133 HZ2 LYS 16 HZ2 LYS 16 -7.669 7.580 -2.107 134 HZ3 LYS 16 HZ3 LYS 16 -6.090 7.258 -1.568 135 H GLU 17 H GLU 17 -8.662 0.591 -1.829 136 HA GLU 17 HA GLU 17 -11.156 0.538 -3.442 137 HB2 GLU 17 HB2 GLU 17 -10.059 -0.971 -4.744 138 HB3 GLU 17 HB3 GLU 17 -8.617 -0.484 -3.870 139 HG2 GLU 17 HG2 GLU 17 -8.865 -2.311 -2.304 140 HG3 GLU 17 HG3 GLU 17 -10.450 -2.719 -2.958 141 H ALA 18 H ALA 18 -9.529 -1.048 -0.750 142 HA ALA 18 HA ALA 18 -11.789 -2.741 -0.066 143 HB1 ALA 18 HB1 ALA 18 -9.181 -2.928 0.343 144 HB2 ALA 18 HB2 ALA 18 -10.299 -3.554 1.555 145 HB3 ALA 18 HB3 ALA 18 -9.544 -1.976 1.781 146 H PHE 19 H PHE 19 -10.732 0.502 0.582 147 HA PHE 19 HA PHE 19 -13.155 1.037 2.144 148 HB2 PHE 19 HB2 PHE 19 -10.344 1.196 3.236 149 HB3 PHE 19 HB3 PHE 19 -11.726 1.964 4.020 150 HD1 PHE 19 HD1 PHE 19 -13.878 0.320 4.174 151 HD2 PHE 19 HD2 PHE 19 -9.770 -0.926 4.007 152 HE1 PHE 19 HE1 PHE 19 -14.493 -1.843 5.218 153 HE2 PHE 19 HE2 PHE 19 -10.384 -3.091 5.048 154 HZ PHE 19 HZ PHE 19 -12.746 -3.550 5.655 155 HN1 NH2 20 HN1 NH2 20 -11.211 4.485 1.737 156 HN2 NH2 20 HN2 NH2 20 -11.011 3.403 3.028 Start of MODEL 27 1 H1 ACE 1 H1 ACE 1 13.610 0.410 0.718 2 H2 ACE 1 H2 ACE 1 13.893 -1.254 0.206 3 H3 ACE 1 H3 ACE 1 12.682 -0.906 1.438 4 H ASP 2 H ASP 2 13.139 -1.467 -1.827 5 HA ASP 2 HA ASP 2 10.947 0.098 -2.885 6 HB2 ASP 2 HB2 ASP 2 11.282 -1.495 -4.819 7 HB3 ASP 2 HB3 ASP 2 12.787 -0.731 -4.302 8 H TRP 3 H TRP 3 11.570 -2.963 -1.398 9 HA TRP 3 HA TRP 3 9.030 -4.230 -1.794 10 HB2 TRP 3 HB2 TRP 3 9.961 -5.684 0.053 11 HB3 TRP 3 HB3 TRP 3 11.112 -5.425 -1.268 12 HD1 TRP 3 HD1 TRP 3 10.133 -3.750 2.050 13 HE1 TRP 3 HE1 TRP 3 12.201 -2.660 3.055 14 HE3 TRP 3 HE3 TRP 3 13.579 -4.949 -1.521 15 HZ2 TRP 3 HZ2 TRP 3 15.007 -2.388 2.492 16 HZ3 TRP 3 HZ3 TRP 3 15.950 -4.276 -1.250 17 HH2 TRP 3 HH2 TRP 3 16.666 -2.998 0.752 18 H PHE 4 H PHE 4 10.285 -1.853 0.455 19 HA PHE 4 HA PHE 4 8.202 -2.202 2.464 20 HB2 PHE 4 HB2 PHE 4 10.724 -1.121 2.363 21 HB3 PHE 4 HB3 PHE 4 9.710 0.321 2.330 22 HD1 PHE 4 HD1 PHE 4 9.826 -2.993 4.101 23 HD2 PHE 4 HD2 PHE 4 9.121 1.236 4.386 24 HE1 PHE 4 HE1 PHE 4 9.418 -3.224 6.536 25 HE2 PHE 4 HE2 PHE 4 8.711 1.003 6.822 26 HZ PHE 4 HZ PHE 4 8.860 -1.228 7.896 27 H LYS 5 H LYS 5 9.132 0.436 0.272 28 HA LYS 5 HA LYS 5 6.650 1.847 0.432 29 HB2 LYS 5 HB2 LYS 5 7.543 3.028 -1.485 30 HB3 LYS 5 HB3 LYS 5 8.927 2.596 -0.480 31 HG2 LYS 5 HG2 LYS 5 9.768 1.718 -2.401 32 HG3 LYS 5 HG3 LYS 5 8.687 0.367 -2.054 33 HD2 LYS 5 HD2 LYS 5 8.058 0.902 -4.233 34 HD3 LYS 5 HD3 LYS 5 6.905 1.852 -3.296 35 HE2 LYS 5 HE2 LYS 5 8.993 3.608 -3.437 36 HE3 LYS 5 HE3 LYS 5 9.150 2.772 -4.995 37 HZ1 LYS 5 HZ1 LYS 5 6.423 3.181 -4.486 38 HZ2 LYS 5 HZ2 LYS 5 7.369 3.853 -5.725 39 HZ3 LYS 5 HZ3 LYS 5 7.214 4.660 -4.239 40 H ALA 6 H ALA 6 7.648 -1.120 -1.012 41 HA ALA 6 HA ALA 6 5.588 -1.245 -3.073 42 HB1 ALA 6 HB1 ALA 6 7.642 -3.021 -1.844 43 HB2 ALA 6 HB2 ALA 6 7.447 -2.558 -3.529 44 HB3 ALA 6 HB3 ALA 6 6.372 -3.757 -2.813 45 H PHE 7 H PHE 7 5.893 -2.011 0.313 46 HA PHE 7 HA PHE 7 3.539 -3.711 0.467 47 HB2 PHE 7 HB2 PHE 7 5.404 -2.321 2.377 48 HB3 PHE 7 HB3 PHE 7 3.952 -3.125 2.972 49 HD1 PHE 7 HD1 PHE 7 3.749 -5.439 1.146 50 HD2 PHE 7 HD2 PHE 7 7.189 -3.712 3.057 51 HE1 PHE 7 HE1 PHE 7 4.905 -7.627 1.038 52 HE2 PHE 7 HE2 PHE 7 8.343 -5.902 2.948 53 HZ PHE 7 HZ PHE 7 7.206 -7.861 1.938 54 H TYR 8 H TYR 8 4.343 -0.388 1.473 55 HA TYR 8 HA TYR 8 1.751 0.410 2.308 56 HB2 TYR 8 HB2 TYR 8 4.319 1.474 2.027 57 HB3 TYR 8 HB3 TYR 8 3.304 2.490 1.005 58 HD1 TYR 8 HD1 TYR 8 3.430 0.967 4.421 59 HD2 TYR 8 HD2 TYR 8 1.997 4.186 1.963 60 HE1 TYR 8 HE1 TYR 8 2.553 2.117 6.437 61 HE2 TYR 8 HE2 TYR 8 1.119 5.333 3.979 62 HH TYR 8 HH TYR 8 0.340 4.500 6.376 63 H ASP 9 H ASP 9 3.208 0.083 -0.861 64 HA ASP 9 HA ASP 9 1.263 1.647 -2.319 65 HB2 ASP 9 HB2 ASP 9 3.429 1.220 -3.264 66 HB3 ASP 9 HB3 ASP 9 3.262 -0.517 -3.015 67 H LYS 10 H LYS 10 1.734 -1.888 -1.971 68 HA LYS 10 HA LYS 10 -0.600 -2.745 -3.312 69 HB2 LYS 10 HB2 LYS 10 0.880 -3.884 -0.922 70 HB3 LYS 10 HB3 LYS 10 -0.274 -4.787 -1.901 71 HG2 LYS 10 HG2 LYS 10 1.999 -3.399 -3.274 72 HG3 LYS 10 HG3 LYS 10 2.313 -4.919 -2.436 73 HD2 LYS 10 HD2 LYS 10 1.257 -6.128 -4.026 74 HD3 LYS 10 HD3 LYS 10 -0.117 -5.023 -4.060 75 HE2 LYS 10 HE2 LYS 10 0.692 -3.904 -5.872 76 HE3 LYS 10 HE3 LYS 10 2.348 -3.897 -5.234 77 HZ1 LYS 10 HZ1 LYS 10 2.151 -5.343 -7.181 78 HZ2 LYS 10 HZ2 LYS 10 0.961 -6.260 -6.388 79 HZ3 LYS 10 HZ3 LYS 10 2.551 -6.230 -5.792 80 H VAL 11 H VAL 11 -0.170 -2.438 0.236 81 HA VAL 11 HA VAL 11 -2.852 -2.808 0.996 82 HB VAL 11 HB VAL 11 -2.124 -1.390 2.984 83 HG11 VAL 11 HG11 VAL 11 -1.569 -3.537 3.502 84 HG12 VAL 11 HG12 VAL 11 0.080 -3.003 3.179 85 HG13 VAL 11 HG13 VAL 11 -0.842 -3.829 1.923 86 HG21 VAL 11 HG21 VAL 11 0.588 -1.177 2.642 87 HG22 VAL 11 HG22 VAL 11 -0.546 0.156 2.429 88 HG23 VAL 11 HG23 VAL 11 0.004 -0.765 1.031 89 H ALA 12 H ALA 12 -1.207 0.163 -0.045 90 HA ALA 12 HA ALA 12 -3.345 1.974 0.450 91 HB1 ALA 12 HB1 ALA 12 -2.095 3.284 -1.372 92 HB2 ALA 12 HB2 ALA 12 -1.003 1.900 -1.435 93 HB3 ALA 12 HB3 ALA 12 -1.173 2.823 0.058 94 H GLU 13 H GLU 13 -2.744 -0.282 -2.168 95 HA GLU 13 HA GLU 13 -4.683 0.844 -3.990 96 HB2 GLU 13 HB2 GLU 13 -3.288 -1.810 -3.646 97 HB3 GLU 13 HB3 GLU 13 -4.484 -1.565 -4.918 98 HG2 GLU 13 HG2 GLU 13 -3.184 0.114 -5.974 99 HG3 GLU 13 HG3 GLU 13 -2.154 0.320 -4.558 100 H LYS 14 H LYS 14 -4.699 -1.466 -1.355 101 HA LYS 14 HA LYS 14 -7.466 -2.278 -1.754 102 HB2 LYS 14 HB2 LYS 14 -5.407 -3.540 -0.740 103 HB3 LYS 14 HB3 LYS 14 -5.816 -2.655 0.729 104 HG2 LYS 14 HG2 LYS 14 -8.164 -3.552 0.522 105 HG3 LYS 14 HG3 LYS 14 -7.598 -4.568 -0.804 106 HD2 LYS 14 HD2 LYS 14 -5.851 -4.758 1.521 107 HD3 LYS 14 HD3 LYS 14 -7.509 -5.209 1.911 108 HE2 LYS 14 HE2 LYS 14 -7.493 -7.038 0.485 109 HE3 LYS 14 HE3 LYS 14 -6.316 -6.295 -0.617 110 HZ1 LYS 14 HZ1 LYS 14 -5.243 -8.002 0.702 111 HZ2 LYS 14 HZ2 LYS 14 -5.764 -7.261 2.140 112 HZ3 LYS 14 HZ3 LYS 14 -4.640 -6.477 1.135 113 H PHE 15 H PHE 15 -5.702 0.215 -0.125 114 HA PHE 15 HA PHE 15 -7.815 0.823 1.777 115 HB2 PHE 15 HB2 PHE 15 -5.090 1.499 1.294 116 HB3 PHE 15 HB3 PHE 15 -6.021 2.996 1.361 117 HD1 PHE 15 HD1 PHE 15 -7.331 3.584 3.382 118 HD2 PHE 15 HD2 PHE 15 -4.853 0.077 3.233 119 HE1 PHE 15 HE1 PHE 15 -7.463 3.385 5.852 120 HE2 PHE 15 HE2 PHE 15 -4.985 -0.122 5.699 121 HZ PHE 15 HZ PHE 15 -6.290 1.530 7.011 122 H LYS 16 H LYS 16 -6.907 1.736 -1.450 123 HA LYS 16 HA LYS 16 -8.670 4.059 -1.523 124 HB2 LYS 16 HB2 LYS 16 -6.510 3.762 -2.809 125 HB3 LYS 16 HB3 LYS 16 -7.342 2.546 -3.780 126 HG2 LYS 16 HG2 LYS 16 -9.137 4.386 -4.151 127 HG3 LYS 16 HG3 LYS 16 -7.887 5.503 -3.606 128 HD2 LYS 16 HD2 LYS 16 -6.706 5.303 -5.531 129 HD3 LYS 16 HD3 LYS 16 -6.948 3.557 -5.601 130 HE2 LYS 16 HE2 LYS 16 -8.886 3.739 -6.847 131 HE3 LYS 16 HE3 LYS 16 -9.329 5.295 -6.119 132 HZ1 LYS 16 HZ1 LYS 16 -7.486 6.332 -7.279 133 HZ2 LYS 16 HZ2 LYS 16 -8.530 5.585 -8.392 134 HZ3 LYS 16 HZ3 LYS 16 -7.056 4.848 -7.980 135 H GLU 17 H GLU 17 -8.789 0.650 -2.240 136 HA GLU 17 HA GLU 17 -11.438 0.952 -3.541 137 HB2 GLU 17 HB2 GLU 17 -9.771 -0.444 -4.661 138 HB3 GLU 17 HB3 GLU 17 -9.531 -1.377 -3.183 139 HG2 GLU 17 HG2 GLU 17 -12.100 -1.819 -3.339 140 HG3 GLU 17 HG3 GLU 17 -11.909 -1.343 -5.027 141 H ALA 18 H ALA 18 -9.900 -1.063 -1.038 142 HA ALA 18 HA ALA 18 -12.367 -1.949 0.138 143 HB1 ALA 18 HB1 ALA 18 -9.738 -2.635 0.211 144 HB2 ALA 18 HB2 ALA 18 -10.909 -3.190 1.407 145 HB3 ALA 18 HB3 ALA 18 -9.884 -1.797 1.754 146 H PHE 19 H PHE 19 -10.504 0.968 0.404 147 HA PHE 19 HA PHE 19 -12.238 1.847 2.662 148 HB2 PHE 19 HB2 PHE 19 -9.323 1.733 2.344 149 HB3 PHE 19 HB3 PHE 19 -9.921 3.280 2.943 150 HD1 PHE 19 HD1 PHE 19 -12.105 2.769 4.646 151 HD2 PHE 19 HD2 PHE 19 -8.603 0.350 4.073 152 HE1 PHE 19 HE1 PHE 19 -12.420 1.781 6.899 153 HE2 PHE 19 HE2 PHE 19 -8.918 -0.638 6.323 154 HZ PHE 19 HZ PHE 19 -10.825 0.077 7.737 155 HN1 NH2 20 HN1 NH2 20 -12.982 4.204 -0.027 156 HN2 NH2 20 HN2 NH2 20 -13.455 2.675 0.538 Start of MODEL 28 1 H1 ACE 1 H1 ACE 1 13.167 -2.170 1.070 2 H2 ACE 1 H2 ACE 1 13.839 -0.553 0.916 3 H3 ACE 1 H3 ACE 1 14.394 -1.841 -0.151 4 H ASP 2 H ASP 2 13.292 -2.168 -2.041 5 HA ASP 2 HA ASP 2 11.274 -0.271 -2.850 6 HB2 ASP 2 HB2 ASP 2 12.247 -2.891 -4.052 7 HB3 ASP 2 HB3 ASP 2 11.306 -1.668 -4.906 8 H TRP 3 H TRP 3 11.509 -3.496 -1.582 9 HA TRP 3 HA TRP 3 8.809 -4.340 -1.938 10 HB2 TRP 3 HB2 TRP 3 9.511 -5.978 -0.136 11 HB3 TRP 3 HB3 TRP 3 10.637 -5.891 -1.497 12 HD1 TRP 3 HD1 TRP 3 10.120 -3.990 1.808 13 HE1 TRP 3 HE1 TRP 3 12.392 -3.438 2.788 14 HE3 TRP 3 HE3 TRP 3 13.129 -6.163 -1.692 15 HZ2 TRP 3 HZ2 TRP 3 15.177 -3.932 2.249 16 HZ3 TRP 3 HZ3 TRP 3 15.594 -6.127 -1.417 17 HH2 TRP 3 HH2 TRP 3 16.620 -5.015 0.545 18 H PHE 4 H PHE 4 10.398 -2.177 0.267 19 HA PHE 4 HA PHE 4 8.405 -2.304 2.377 20 HB2 PHE 4 HB2 PHE 4 11.000 -1.425 2.075 21 HB3 PHE 4 HB3 PHE 4 10.090 0.086 2.144 22 HD1 PHE 4 HD1 PHE 4 8.105 0.016 3.998 23 HD2 PHE 4 HD2 PHE 4 11.733 -2.283 4.108 24 HE1 PHE 4 HE1 PHE 4 7.870 -0.236 6.455 25 HE2 PHE 4 HE2 PHE 4 11.497 -2.535 6.566 26 HZ PHE 4 HZ PHE 4 9.567 -1.511 7.738 27 H LYS 5 H LYS 5 9.420 0.254 0.133 28 HA LYS 5 HA LYS 5 7.005 1.795 0.415 29 HB2 LYS 5 HB2 LYS 5 7.874 2.859 -1.692 30 HB3 LYS 5 HB3 LYS 5 9.117 2.718 -0.449 31 HG2 LYS 5 HG2 LYS 5 10.303 1.152 -1.618 32 HG3 LYS 5 HG3 LYS 5 8.851 0.397 -2.277 33 HD2 LYS 5 HD2 LYS 5 9.257 3.134 -3.246 34 HD3 LYS 5 HD3 LYS 5 10.575 2.045 -3.681 35 HE2 LYS 5 HE2 LYS 5 9.114 1.634 -5.449 36 HE3 LYS 5 HE3 LYS 5 8.530 0.421 -4.291 37 HZ1 LYS 5 HZ1 LYS 5 6.718 1.646 -3.768 38 HZ2 LYS 5 HZ2 LYS 5 6.947 2.282 -5.327 39 HZ3 LYS 5 HZ3 LYS 5 7.513 3.130 -3.967 40 H ALA 6 H ALA 6 7.821 -1.172 -1.120 41 HA ALA 6 HA ALA 6 5.805 -1.076 -3.229 42 HB1 ALA 6 HB1 ALA 6 7.602 -2.544 -3.574 43 HB2 ALA 6 HB2 ALA 6 6.309 -3.629 -3.059 44 HB3 ALA 6 HB3 ALA 6 7.540 -3.120 -1.914 45 H PHE 7 H PHE 7 5.888 -1.814 0.164 46 HA PHE 7 HA PHE 7 3.321 -3.209 0.185 47 HB2 PHE 7 HB2 PHE 7 5.012 -2.000 2.397 48 HB3 PHE 7 HB3 PHE 7 3.682 -3.133 2.626 49 HD1 PHE 7 HD1 PHE 7 4.627 -4.556 -0.146 50 HD2 PHE 7 HD2 PHE 7 6.430 -3.664 3.647 51 HE1 PHE 7 HE1 PHE 7 6.180 -6.463 -0.438 52 HE2 PHE 7 HE2 PHE 7 7.984 -5.570 3.358 53 HZ PHE 7 HZ PHE 7 7.862 -6.973 1.316 54 H TYR 8 H TYR 8 4.558 -0.123 1.479 55 HA TYR 8 HA TYR 8 2.219 1.094 2.341 56 HB2 TYR 8 HB2 TYR 8 4.587 1.948 2.376 57 HB3 TYR 8 HB3 TYR 8 4.416 2.360 0.672 58 HD1 TYR 8 HD1 TYR 8 3.278 3.138 4.104 59 HD2 TYR 8 HD2 TYR 8 3.086 4.262 -0.039 60 HE1 TYR 8 HE1 TYR 8 2.257 5.308 4.739 61 HE2 TYR 8 HE2 TYR 8 2.069 6.432 0.598 62 HH TYR 8 HH TYR 8 1.289 7.683 2.261 63 H ASP 9 H ASP 9 3.346 0.694 -1.003 64 HA ASP 9 HA ASP 9 1.198 2.260 -2.176 65 HB2 ASP 9 HB2 ASP 9 3.568 0.785 -2.954 66 HB3 ASP 9 HB3 ASP 9 2.232 0.474 -4.064 67 H LYS 10 H LYS 10 1.901 -1.212 -1.883 68 HA LYS 10 HA LYS 10 -0.427 -2.231 -3.132 69 HB2 LYS 10 HB2 LYS 10 1.802 -3.109 -1.578 70 HB3 LYS 10 HB3 LYS 10 0.347 -3.892 -0.963 71 HG2 LYS 10 HG2 LYS 10 0.925 -5.357 -2.667 72 HG3 LYS 10 HG3 LYS 10 -0.153 -4.263 -3.535 73 HD2 LYS 10 HD2 LYS 10 2.210 -2.935 -3.790 74 HD3 LYS 10 HD3 LYS 10 2.778 -4.604 -3.770 75 HE2 LYS 10 HE2 LYS 10 1.431 -5.192 -5.662 76 HE3 LYS 10 HE3 LYS 10 0.513 -3.676 -5.562 77 HZ1 LYS 10 HZ1 LYS 10 2.049 -2.787 -6.885 78 HZ2 LYS 10 HZ2 LYS 10 3.046 -4.158 -6.778 79 HZ3 LYS 10 HZ3 LYS 10 3.161 -2.927 -5.613 80 H VAL 11 H VAL 11 0.148 -1.834 0.391 81 HA VAL 11 HA VAL 11 -2.416 -2.552 1.294 82 HB VAL 11 HB VAL 11 -1.744 -1.127 3.277 83 HG11 VAL 11 HG11 VAL 11 0.697 -2.631 2.444 84 HG12 VAL 11 HG12 VAL 11 -0.823 -3.523 2.500 85 HG13 VAL 11 HG13 VAL 11 -0.219 -2.720 3.948 86 HG21 VAL 11 HG21 VAL 11 0.848 -0.454 2.826 87 HG22 VAL 11 HG22 VAL 11 -0.489 0.678 2.623 88 HG23 VAL 11 HG23 VAL 11 0.177 -0.163 1.224 89 H ALA 12 H ALA 12 -1.235 0.750 0.516 90 HA ALA 12 HA ALA 12 -3.674 2.103 1.055 91 HB1 ALA 12 HB1 ALA 12 -2.069 3.142 -1.156 92 HB2 ALA 12 HB2 ALA 12 -1.106 2.698 0.255 93 HB3 ALA 12 HB3 ALA 12 -2.419 3.866 0.415 94 H GLU 13 H GLU 13 -2.692 0.121 -1.627 95 HA GLU 13 HA GLU 13 -4.663 1.122 -3.492 96 HB2 GLU 13 HB2 GLU 13 -2.455 -0.253 -3.822 97 HB3 GLU 13 HB3 GLU 13 -3.491 -1.647 -3.511 98 HG2 GLU 13 HG2 GLU 13 -3.779 -1.519 -5.791 99 HG3 GLU 13 HG3 GLU 13 -5.038 -0.383 -5.306 100 H LYS 14 H LYS 14 -4.555 -1.302 -0.961 101 HA LYS 14 HA LYS 14 -7.093 -2.511 -1.636 102 HB2 LYS 14 HB2 LYS 14 -5.059 -2.643 0.564 103 HB3 LYS 14 HB3 LYS 14 -6.649 -3.362 0.815 104 HG2 LYS 14 HG2 LYS 14 -6.215 -5.089 -0.582 105 HG3 LYS 14 HG3 LYS 14 -5.461 -4.038 -1.783 106 HD2 LYS 14 HD2 LYS 14 -3.356 -4.231 -0.837 107 HD3 LYS 14 HD3 LYS 14 -3.996 -4.536 0.777 108 HE2 LYS 14 HE2 LYS 14 -4.920 -6.755 -0.328 109 HE3 LYS 14 HE3 LYS 14 -3.617 -6.459 -1.497 110 HZ1 LYS 14 HZ1 LYS 14 -2.469 -7.547 0.142 111 HZ2 LYS 14 HZ2 LYS 14 -3.443 -6.941 1.395 112 HZ3 LYS 14 HZ3 LYS 14 -2.277 -5.944 0.664 113 H PHE 15 H PHE 15 -5.875 0.145 0.293 114 HA PHE 15 HA PHE 15 -8.337 0.483 1.805 115 HB2 PHE 15 HB2 PHE 15 -5.699 1.785 1.504 116 HB3 PHE 15 HB3 PHE 15 -7.016 2.854 1.983 117 HD1 PHE 15 HD1 PHE 15 -8.515 2.081 3.954 118 HD2 PHE 15 HD2 PHE 15 -4.649 0.412 3.099 119 HE1 PHE 15 HE1 PHE 15 -8.377 1.211 6.272 120 HE2 PHE 15 HE2 PHE 15 -4.513 -0.458 5.417 121 HZ PHE 15 HZ PHE 15 -6.377 -0.059 7.003 122 H LYS 16 H LYS 16 -7.036 1.512 -1.235 123 HA LYS 16 HA LYS 16 -8.894 3.688 -1.692 124 HB2 LYS 16 HB2 LYS 16 -6.713 2.266 -3.036 125 HB3 LYS 16 HB3 LYS 16 -7.973 2.817 -4.139 126 HG2 LYS 16 HG2 LYS 16 -7.748 5.089 -3.397 127 HG3 LYS 16 HG3 LYS 16 -6.705 4.609 -2.058 128 HD2 LYS 16 HD2 LYS 16 -5.507 3.578 -4.406 129 HD3 LYS 16 HD3 LYS 16 -5.972 5.239 -4.774 130 HE2 LYS 16 HE2 LYS 16 -4.433 6.116 -3.324 131 HE3 LYS 16 HE3 LYS 16 -4.731 4.858 -2.107 132 HZ1 LYS 16 HZ1 LYS 16 -2.601 4.946 -3.818 133 HZ2 LYS 16 HZ2 LYS 16 -3.631 3.799 -4.531 134 HZ3 LYS 16 HZ3 LYS 16 -3.105 3.593 -2.928 135 H GLU 17 H GLU 17 -8.841 0.220 -2.288 136 HA GLU 17 HA GLU 17 -11.387 0.390 -3.801 137 HB2 GLU 17 HB2 GLU 17 -9.042 -1.128 -3.983 138 HB3 GLU 17 HB3 GLU 17 -10.282 -2.252 -3.428 139 HG2 GLU 17 HG2 GLU 17 -11.712 -1.708 -5.293 140 HG3 GLU 17 HG3 GLU 17 -10.650 -0.389 -5.787 141 H ALA 18 H ALA 18 -10.024 -0.742 -0.807 142 HA ALA 18 HA ALA 18 -12.374 -2.252 0.025 143 HB1 ALA 18 HB1 ALA 18 -9.968 -1.285 1.599 144 HB2 ALA 18 HB2 ALA 18 -9.950 -2.728 0.584 145 HB3 ALA 18 HB3 ALA 18 -11.006 -2.654 1.995 146 H PHE 19 H PHE 19 -11.246 1.003 0.174 147 HA PHE 19 HA PHE 19 -13.494 1.715 1.987 148 HB2 PHE 19 HB2 PHE 19 -10.621 2.134 2.207 149 HB3 PHE 19 HB3 PHE 19 -11.525 3.642 2.331 150 HD1 PHE 19 HD1 PHE 19 -13.880 3.224 3.726 151 HD2 PHE 19 HD2 PHE 19 -10.163 1.140 4.258 152 HE1 PHE 19 HE1 PHE 19 -14.537 2.646 6.047 153 HE2 PHE 19 HE2 PHE 19 -10.819 0.562 6.578 154 HZ PHE 19 HZ PHE 19 -13.006 1.313 7.472 155 HN1 NH2 20 HN1 NH2 20 -13.420 3.391 -1.506 156 HN2 NH2 20 HN2 NH2 20 -13.121 1.777 -1.075 Start of MODEL 29 1 H1 ACE 1 H1 ACE 1 14.556 -0.751 0.073 2 H2 ACE 1 H2 ACE 1 13.803 -2.294 0.484 3 H3 ACE 1 H3 ACE 1 13.376 -0.838 1.382 4 H ASP 2 H ASP 2 13.431 -1.964 -2.013 5 HA ASP 2 HA ASP 2 11.312 -0.208 -2.839 6 HB2 ASP 2 HB2 ASP 2 12.783 -2.608 -3.874 7 HB3 ASP 2 HB3 ASP 2 11.277 -2.147 -4.668 8 H TRP 3 H TRP 3 11.687 -3.384 -1.478 9 HA TRP 3 HA TRP 3 9.028 -4.354 -1.766 10 HB2 TRP 3 HB2 TRP 3 9.812 -6.089 -0.335 11 HB3 TRP 3 HB3 TRP 3 11.277 -5.520 -1.141 12 HD1 TRP 3 HD1 TRP 3 11.836 -2.927 0.390 13 HE1 TRP 3 HE1 TRP 3 12.467 -2.892 2.844 14 HE3 TRP 3 HE3 TRP 3 10.154 -7.535 1.766 15 HZ2 TRP 3 HZ2 TRP 3 12.376 -4.629 5.134 16 HZ3 TRP 3 HZ3 TRP 3 10.458 -8.332 4.095 17 HH2 TRP 3 HH2 TRP 3 11.566 -6.886 5.779 18 H PHE 4 H PHE 4 10.429 -1.949 0.253 19 HA PHE 4 HA PHE 4 8.454 -2.094 2.403 20 HB2 PHE 4 HB2 PHE 4 10.849 -1.405 2.676 21 HB3 PHE 4 HB3 PHE 4 10.523 -0.002 1.659 22 HD1 PHE 4 HD1 PHE 4 8.301 1.357 2.427 23 HD2 PHE 4 HD2 PHE 4 10.764 -1.077 4.971 24 HE1 PHE 4 HE1 PHE 4 7.467 2.587 4.409 25 HE2 PHE 4 HE2 PHE 4 9.932 0.156 6.954 26 HZ PHE 4 HZ PHE 4 8.280 1.986 6.674 27 H LYS 5 H LYS 5 9.441 0.413 0.087 28 HA LYS 5 HA LYS 5 7.034 1.944 0.222 29 HB2 LYS 5 HB2 LYS 5 9.432 2.324 -0.830 30 HB3 LYS 5 HB3 LYS 5 8.692 1.623 -2.267 31 HG2 LYS 5 HG2 LYS 5 6.877 3.335 -2.112 32 HG3 LYS 5 HG3 LYS 5 7.738 4.075 -0.761 33 HD2 LYS 5 HD2 LYS 5 9.656 3.726 -2.806 34 HD3 LYS 5 HD3 LYS 5 8.218 4.379 -3.593 35 HE2 LYS 5 HE2 LYS 5 8.694 6.425 -2.754 36 HE3 LYS 5 HE3 LYS 5 8.603 5.772 -1.107 37 HZ1 LYS 5 HZ1 LYS 5 10.859 4.964 -1.321 38 HZ2 LYS 5 HZ2 LYS 5 10.822 6.638 -1.611 39 HZ3 LYS 5 HZ3 LYS 5 10.957 5.552 -2.909 40 H ALA 6 H ALA 6 7.880 -1.107 -1.141 41 HA ALA 6 HA ALA 6 5.804 -1.224 -3.178 42 HB1 ALA 6 HB1 ALA 6 6.530 -3.713 -2.965 43 HB2 ALA 6 HB2 ALA 6 7.749 -3.078 -1.860 44 HB3 ALA 6 HB3 ALA 6 7.711 -2.534 -3.535 45 H PHE 7 H PHE 7 6.061 -1.982 0.237 46 HA PHE 7 HA PHE 7 3.645 -3.607 0.307 47 HB2 PHE 7 HB2 PHE 7 5.533 -2.419 2.336 48 HB3 PHE 7 HB3 PHE 7 4.098 -3.316 2.821 49 HD1 PHE 7 HD1 PHE 7 4.184 -5.314 0.443 50 HD2 PHE 7 HD2 PHE 7 7.164 -3.962 3.230 51 HE1 PHE 7 HE1 PHE 7 5.415 -7.438 0.155 52 HE2 PHE 7 HE2 PHE 7 8.391 -6.094 2.942 53 HZ PHE 7 HZ PHE 7 7.520 -7.832 1.404 54 H TYR 8 H TYR 8 4.580 -0.433 1.632 55 HA TYR 8 HA TYR 8 1.986 0.284 2.542 56 HB2 TYR 8 HB2 TYR 8 4.282 1.269 3.063 57 HB3 TYR 8 HB3 TYR 8 4.133 2.155 1.548 58 HD1 TYR 8 HD1 TYR 8 0.910 1.619 2.990 59 HD2 TYR 8 HD2 TYR 8 4.399 4.116 3.283 60 HE1 TYR 8 HE1 TYR 8 -0.425 3.353 4.148 61 HE2 TYR 8 HE2 TYR 8 3.054 5.848 4.439 62 HH TYR 8 HH TYR 8 -0.259 5.241 5.441 63 H ASP 9 H ASP 9 3.423 0.365 -0.649 64 HA ASP 9 HA ASP 9 1.554 2.276 -1.779 65 HB2 ASP 9 HB2 ASP 9 3.867 1.696 -2.604 66 HB3 ASP 9 HB3 ASP 9 3.215 0.149 -3.148 67 H LYS 10 H LYS 10 1.920 -1.250 -2.314 68 HA LYS 10 HA LYS 10 -0.511 -1.652 -3.691 69 HB2 LYS 10 HB2 LYS 10 1.538 -3.201 -2.294 70 HB3 LYS 10 HB3 LYS 10 -0.043 -3.979 -2.290 71 HG2 LYS 10 HG2 LYS 10 1.448 -4.516 -4.292 72 HG3 LYS 10 HG3 LYS 10 -0.176 -3.948 -4.673 73 HD2 LYS 10 HD2 LYS 10 0.659 -1.697 -5.096 74 HD3 LYS 10 HD3 LYS 10 2.278 -2.166 -4.573 75 HE2 LYS 10 HE2 LYS 10 2.702 -3.369 -6.515 76 HE3 LYS 10 HE3 LYS 10 0.986 -3.727 -6.789 77 HZ1 LYS 10 HZ1 LYS 10 1.802 -0.919 -6.756 78 HZ2 LYS 10 HZ2 LYS 10 0.592 -1.684 -7.671 79 HZ3 LYS 10 HZ3 LYS 10 2.223 -1.827 -8.124 80 H VAL 11 H VAL 11 0.117 -2.086 -0.167 81 HA VAL 11 HA VAL 11 -2.479 -2.846 0.598 82 HB VAL 11 HB VAL 11 -1.833 -1.740 2.782 83 HG11 VAL 11 HG11 VAL 11 -1.041 -3.917 2.700 84 HG12 VAL 11 HG12 VAL 11 0.485 -3.042 2.813 85 HG13 VAL 11 HG13 VAL 11 -0.082 -3.626 1.249 86 HG21 VAL 11 HG21 VAL 11 0.237 -0.598 0.947 87 HG22 VAL 11 HG22 VAL 11 0.719 -1.006 2.592 88 HG23 VAL 11 HG23 VAL 11 -0.582 0.152 2.317 89 H ALA 12 H ALA 12 -1.170 0.459 0.154 90 HA ALA 12 HA ALA 12 -3.484 1.937 0.849 91 HB1 ALA 12 HB1 ALA 12 -2.306 3.254 -1.291 92 HB2 ALA 12 HB2 ALA 12 -0.997 2.272 -0.629 93 HB3 ALA 12 HB3 ALA 12 -1.847 3.423 0.403 94 H GLU 13 H GLU 13 -2.731 0.058 -2.014 95 HA GLU 13 HA GLU 13 -4.854 1.117 -3.651 96 HB2 GLU 13 HB2 GLU 13 -2.678 -0.382 -4.085 97 HB3 GLU 13 HB3 GLU 13 -3.860 -1.680 -3.928 98 HG2 GLU 13 HG2 GLU 13 -4.801 -1.206 -5.932 99 HG3 GLU 13 HG3 GLU 13 -4.806 0.528 -5.607 100 H LYS 14 H LYS 14 -4.604 -1.234 -1.107 101 HA LYS 14 HA LYS 14 -7.157 -2.514 -1.581 102 HB2 LYS 14 HB2 LYS 14 -4.816 -2.917 -0.080 103 HB3 LYS 14 HB3 LYS 14 -6.084 -2.639 1.113 104 HG2 LYS 14 HG2 LYS 14 -7.467 -4.387 0.033 105 HG3 LYS 14 HG3 LYS 14 -6.168 -4.684 -1.124 106 HD2 LYS 14 HD2 LYS 14 -5.909 -6.335 0.593 107 HD3 LYS 14 HD3 LYS 14 -4.656 -5.128 0.884 108 HE2 LYS 14 HE2 LYS 14 -5.759 -5.669 3.010 109 HE3 LYS 14 HE3 LYS 14 -6.206 -4.016 2.540 110 HZ1 LYS 14 HZ1 LYS 14 -7.793 -6.350 1.663 111 HZ2 LYS 14 HZ2 LYS 14 -8.255 -4.716 1.722 112 HZ3 LYS 14 HZ3 LYS 14 -8.089 -5.608 3.159 113 H PHE 15 H PHE 15 -5.812 0.147 0.235 114 HA PHE 15 HA PHE 15 -8.110 0.686 1.881 115 HB2 PHE 15 HB2 PHE 15 -5.472 1.537 1.591 116 HB3 PHE 15 HB3 PHE 15 -6.435 2.962 1.200 117 HD1 PHE 15 HD1 PHE 15 -8.841 2.012 2.990 118 HD2 PHE 15 HD2 PHE 15 -4.628 2.493 3.684 119 HE1 PHE 15 HE1 PHE 15 -9.277 2.372 5.404 120 HE2 PHE 15 HE2 PHE 15 -5.067 2.854 6.098 121 HZ PHE 15 HZ PHE 15 -7.392 2.792 6.958 122 H LYS 16 H LYS 16 -7.043 1.563 -1.311 123 HA LYS 16 HA LYS 16 -8.996 3.645 -1.782 124 HB2 LYS 16 HB2 LYS 16 -6.700 2.901 -2.929 125 HB3 LYS 16 HB3 LYS 16 -7.809 2.003 -3.968 126 HG2 LYS 16 HG2 LYS 16 -9.105 4.165 -4.265 127 HG3 LYS 16 HG3 LYS 16 -7.755 4.985 -3.475 128 HD2 LYS 16 HD2 LYS 16 -7.359 5.117 -5.843 129 HD3 LYS 16 HD3 LYS 16 -6.235 3.920 -5.199 130 HE2 LYS 16 HE2 LYS 16 -8.553 2.450 -5.790 131 HE3 LYS 16 HE3 LYS 16 -8.342 3.551 -7.167 132 HZ1 LYS 16 HZ1 LYS 16 -5.832 2.893 -6.760 133 HZ2 LYS 16 HZ2 LYS 16 -6.846 1.965 -7.760 134 HZ3 LYS 16 HZ3 LYS 16 -6.545 1.476 -6.159 135 H GLU 17 H GLU 17 -8.860 0.168 -2.146 136 HA GLU 17 HA GLU 17 -11.524 0.123 -3.446 137 HB2 GLU 17 HB2 GLU 17 -9.139 -1.616 -3.255 138 HB3 GLU 17 HB3 GLU 17 -10.692 -2.452 -3.306 139 HG2 GLU 17 HG2 GLU 17 -10.804 -2.106 -5.524 140 HG3 GLU 17 HG3 GLU 17 -10.765 -0.363 -5.249 141 H ALA 18 H ALA 18 -10.090 -0.035 -0.413 142 HA ALA 18 HA ALA 18 -11.902 -1.960 0.815 143 HB1 ALA 18 HB1 ALA 18 -9.722 -0.073 1.692 144 HB2 ALA 18 HB2 ALA 18 -9.678 -1.834 1.652 145 HB3 ALA 18 HB3 ALA 18 -10.647 -1.001 2.868 146 H PHE 19 H PHE 19 -11.713 1.517 0.324 147 HA PHE 19 HA PHE 19 -13.337 2.557 2.345 148 HB2 PHE 19 HB2 PHE 19 -13.175 3.130 -0.619 149 HB3 PHE 19 HB3 PHE 19 -14.090 4.147 0.490 150 HD1 PHE 19 HD1 PHE 19 -12.101 3.718 2.881 151 HD2 PHE 19 HD2 PHE 19 -11.583 4.851 -1.233 152 HE1 PHE 19 HE1 PHE 19 -10.027 4.927 3.475 153 HE2 PHE 19 HE2 PHE 19 -9.508 6.066 -0.633 154 HZ PHE 19 HZ PHE 19 -8.728 6.104 1.721 155 HN1 NH2 20 HN1 NH2 20 -16.402 1.562 -0.156 156 HN2 NH2 20 HN2 NH2 20 -15.060 2.435 -0.722 Start of MODEL 30 1 H1 ACE 1 H1 ACE 1 13.836 0.448 0.229 2 H2 ACE 1 H2 ACE 1 14.149 -1.228 -0.219 3 H3 ACE 1 H3 ACE 1 13.037 -0.864 1.099 4 H ASP 2 H ASP 2 13.215 -1.615 -2.150 5 HA ASP 2 HA ASP 2 10.937 -0.173 -3.155 6 HB2 ASP 2 HB2 ASP 2 12.834 -1.433 -4.400 7 HB3 ASP 2 HB3 ASP 2 11.922 -2.896 -4.027 8 H TRP 3 H TRP 3 11.632 -3.104 -1.425 9 HA TRP 3 HA TRP 3 9.068 -4.335 -1.459 10 HB2 TRP 3 HB2 TRP 3 10.084 -5.777 0.123 11 HB3 TRP 3 HB3 TRP 3 11.493 -5.107 -0.708 12 HD1 TRP 3 HD1 TRP 3 11.938 -2.429 0.423 13 HE1 TRP 3 HE1 TRP 3 12.292 -1.909 2.885 14 HE3 TRP 3 HE3 TRP 3 10.078 -6.706 2.489 15 HZ2 TRP 3 HZ2 TRP 3 11.946 -3.173 5.448 16 HZ3 TRP 3 HZ3 TRP 3 10.123 -7.032 4.946 17 HH2 TRP 3 HH2 TRP 3 11.052 -5.274 6.426 18 H PHE 4 H PHE 4 10.367 -1.563 0.132 19 HA PHE 4 HA PHE 4 8.562 -1.484 2.405 20 HB2 PHE 4 HB2 PHE 4 10.950 -0.544 2.098 21 HB3 PHE 4 HB3 PHE 4 10.172 0.771 1.219 22 HD1 PHE 4 HD1 PHE 4 8.591 2.296 2.367 23 HD2 PHE 4 HD2 PHE 4 10.703 -0.783 4.493 24 HE1 PHE 4 HE1 PHE 4 8.027 3.393 4.519 25 HE2 PHE 4 HE2 PHE 4 10.136 0.314 6.643 26 HZ PHE 4 HZ PHE 4 8.799 2.402 6.656 27 H LYS 5 H LYS 5 9.045 0.609 -0.426 28 HA LYS 5 HA LYS 5 6.453 1.862 -0.210 29 HB2 LYS 5 HB2 LYS 5 7.077 2.810 -2.359 30 HB3 LYS 5 HB3 LYS 5 8.545 2.715 -1.385 31 HG2 LYS 5 HG2 LYS 5 8.805 0.351 -2.484 32 HG3 LYS 5 HG3 LYS 5 7.701 0.994 -3.700 33 HD2 LYS 5 HD2 LYS 5 10.228 2.424 -2.844 34 HD3 LYS 5 HD3 LYS 5 10.163 1.320 -4.218 35 HE2 LYS 5 HE2 LYS 5 8.203 2.767 -5.075 36 HE3 LYS 5 HE3 LYS 5 8.739 3.968 -3.883 37 HZ1 LYS 5 HZ1 LYS 5 10.618 4.379 -5.011 38 HZ2 LYS 5 HZ2 LYS 5 9.810 3.693 -6.339 39 HZ3 LYS 5 HZ3 LYS 5 10.871 2.750 -5.406 40 H ALA 6 H ALA 6 7.580 -1.200 -1.197 41 HA ALA 6 HA ALA 6 5.576 -1.780 -3.221 42 HB1 ALA 6 HB1 ALA 6 7.671 -3.222 -1.664 43 HB2 ALA 6 HB2 ALA 6 7.575 -2.960 -3.402 44 HB3 ALA 6 HB3 ALA 6 6.524 -4.147 -2.627 45 H PHE 7 H PHE 7 5.945 -2.445 0.256 46 HA PHE 7 HA PHE 7 3.449 -3.965 0.337 47 HB2 PHE 7 HB2 PHE 7 4.139 -4.520 2.518 48 HB3 PHE 7 HB3 PHE 7 5.675 -4.258 1.697 49 HD1 PHE 7 HD1 PHE 7 3.106 -2.529 3.787 50 HD2 PHE 7 HD2 PHE 7 7.194 -2.635 2.499 51 HE1 PHE 7 HE1 PHE 7 3.660 -0.748 5.417 52 HE2 PHE 7 HE2 PHE 7 7.753 -0.848 4.120 53 HZ PHE 7 HZ PHE 7 5.985 0.097 5.581 54 H TYR 8 H TYR 8 4.629 -0.860 1.618 55 HA TYR 8 HA TYR 8 2.195 -0.033 2.838 56 HB2 TYR 8 HB2 TYR 8 4.374 0.969 3.291 57 HB3 TYR 8 HB3 TYR 8 4.517 1.488 1.611 58 HD1 TYR 8 HD1 TYR 8 1.335 1.570 3.472 59 HD2 TYR 8 HD2 TYR 8 4.700 3.864 2.108 60 HE1 TYR 8 HE1 TYR 8 0.128 3.665 4.018 61 HE2 TYR 8 HE2 TYR 8 3.494 5.960 2.655 62 HH TYR 8 HH TYR 8 0.765 6.510 2.853 63 H ASP 9 H ASP 9 3.318 0.026 -0.488 64 HA ASP 9 HA ASP 9 1.277 1.885 -1.414 65 HB2 ASP 9 HB2 ASP 9 3.461 1.654 -2.495 66 HB3 ASP 9 HB3 ASP 9 3.140 -0.049 -2.819 67 H LYS 10 H LYS 10 1.832 -1.636 -1.767 68 HA LYS 10 HA LYS 10 -0.491 -2.329 -3.181 69 HB2 LYS 10 HB2 LYS 10 1.617 -3.576 -1.889 70 HB3 LYS 10 HB3 LYS 10 0.204 -4.160 -1.011 71 HG2 LYS 10 HG2 LYS 10 -0.508 -4.228 -3.739 72 HG3 LYS 10 HG3 LYS 10 1.123 -4.892 -3.649 73 HD2 LYS 10 HD2 LYS 10 -0.795 -5.806 -1.566 74 HD3 LYS 10 HD3 LYS 10 -1.074 -6.392 -3.207 75 HE2 LYS 10 HE2 LYS 10 0.755 -7.749 -3.144 76 HE3 LYS 10 HE3 LYS 10 1.755 -6.504 -2.369 77 HZ1 LYS 10 HZ1 LYS 10 0.898 -6.994 -0.282 78 HZ2 LYS 10 HZ2 LYS 10 1.084 -8.533 -0.978 79 HZ3 LYS 10 HZ3 LYS 10 -0.452 -7.811 -0.905 80 H VAL 11 H VAL 11 -0.083 -2.270 0.387 81 HA VAL 11 HA VAL 11 -2.749 -2.840 1.113 82 HB VAL 11 HB VAL 11 -2.126 -1.579 3.192 83 HG11 VAL 11 HG11 VAL 11 -1.036 -3.904 2.177 84 HG12 VAL 11 HG12 VAL 11 -0.833 -3.328 3.832 85 HG13 VAL 11 HG13 VAL 11 0.395 -2.971 2.616 86 HG21 VAL 11 HG21 VAL 11 -0.910 0.289 2.369 87 HG22 VAL 11 HG22 VAL 11 0.156 -0.729 1.402 88 HG23 VAL 11 HG23 VAL 11 0.306 -0.715 3.159 89 H ALA 12 H ALA 12 -1.231 0.304 0.368 90 HA ALA 12 HA ALA 12 -3.487 1.954 0.840 91 HB1 ALA 12 HB1 ALA 12 -2.249 3.400 -0.904 92 HB2 ALA 12 HB2 ALA 12 -1.069 2.090 -0.936 93 HB3 ALA 12 HB3 ALA 12 -1.377 2.963 0.566 94 H GLU 13 H GLU 13 -2.721 -0.172 -1.833 95 HA GLU 13 HA GLU 13 -4.569 0.972 -3.720 96 HB2 GLU 13 HB2 GLU 13 -3.643 -0.651 -5.035 97 HB3 GLU 13 HB3 GLU 13 -2.588 -0.977 -3.664 98 HG2 GLU 13 HG2 GLU 13 -4.201 -2.661 -2.829 99 HG3 GLU 13 HG3 GLU 13 -5.243 -2.341 -4.216 100 H LYS 14 H LYS 14 -4.788 -1.412 -1.131 101 HA LYS 14 HA LYS 14 -7.558 -2.084 -1.749 102 HB2 LYS 14 HB2 LYS 14 -5.450 -3.325 -0.507 103 HB3 LYS 14 HB3 LYS 14 -6.428 -2.803 0.866 104 HG2 LYS 14 HG2 LYS 14 -8.240 -3.827 -1.045 105 HG3 LYS 14 HG3 LYS 14 -6.907 -4.981 -0.966 106 HD2 LYS 14 HD2 LYS 14 -7.812 -3.960 1.655 107 HD3 LYS 14 HD3 LYS 14 -8.998 -4.941 0.795 108 HE2 LYS 14 HE2 LYS 14 -7.877 -6.762 1.562 109 HE3 LYS 14 HE3 LYS 14 -6.559 -6.307 0.463 110 HZ1 LYS 14 HZ1 LYS 14 -5.592 -6.289 2.582 111 HZ2 LYS 14 HZ2 LYS 14 -6.934 -5.529 3.294 112 HZ3 LYS 14 HZ3 LYS 14 -5.912 -4.655 2.256 113 H PHE 15 H PHE 15 -5.852 0.291 0.026 114 HA PHE 15 HA PHE 15 -7.965 0.830 1.949 115 HB2 PHE 15 HB2 PHE 15 -5.682 1.366 2.515 116 HB3 PHE 15 HB3 PHE 15 -5.467 2.266 1.013 117 HD1 PHE 15 HD1 PHE 15 -7.007 2.284 4.362 118 HD2 PHE 15 HD2 PHE 15 -6.381 4.508 0.741 119 HE1 PHE 15 HE1 PHE 15 -7.795 4.346 5.493 120 HE2 PHE 15 HE2 PHE 15 -7.168 6.571 1.873 121 HZ PHE 15 HZ PHE 15 -7.876 6.490 4.248 122 H LYS 16 H LYS 16 -6.971 1.960 -1.214 123 HA LYS 16 HA LYS 16 -8.994 4.086 -1.263 124 HB2 LYS 16 HB2 LYS 16 -6.538 3.454 -2.552 125 HB3 LYS 16 HB3 LYS 16 -7.787 3.575 -3.795 126 HG2 LYS 16 HG2 LYS 16 -8.480 5.728 -2.408 127 HG3 LYS 16 HG3 LYS 16 -6.792 5.666 -1.900 128 HD2 LYS 16 HD2 LYS 16 -6.161 6.563 -3.862 129 HD3 LYS 16 HD3 LYS 16 -6.891 5.207 -4.722 130 HE2 LYS 16 HE2 LYS 16 -8.082 7.056 -5.582 131 HE3 LYS 16 HE3 LYS 16 -9.146 6.497 -4.280 132 HZ1 LYS 16 HZ1 LYS 16 -7.918 8.978 -4.485 133 HZ2 LYS 16 HZ2 LYS 16 -7.120 8.166 -3.224 134 HZ3 LYS 16 HZ3 LYS 16 -8.805 8.376 -3.171 135 H GLU 17 H GLU 17 -8.670 0.768 -2.111 136 HA GLU 17 HA GLU 17 -10.997 0.892 -3.943 137 HB2 GLU 17 HB2 GLU 17 -9.018 -1.280 -3.209 138 HB3 GLU 17 HB3 GLU 17 -10.323 -1.486 -4.377 139 HG2 GLU 17 HG2 GLU 17 -9.400 0.198 -5.827 140 HG3 GLU 17 HG3 GLU 17 -8.216 0.676 -4.610 141 H ALA 18 H ALA 18 -9.845 -0.930 -1.123 142 HA ALA 18 HA ALA 18 -12.432 -2.058 -0.493 143 HB1 ALA 18 HB1 ALA 18 -9.925 -2.732 0.053 144 HB2 ALA 18 HB2 ALA 18 -11.213 -3.125 1.192 145 HB3 ALA 18 HB3 ALA 18 -10.189 -1.717 1.470 146 H PHE 19 H PHE 19 -10.841 0.952 0.126 147 HA PHE 19 HA PHE 19 -13.127 1.820 1.796 148 HB2 PHE 19 HB2 PHE 19 -10.203 2.165 2.512 149 HB3 PHE 19 HB3 PHE 19 -11.569 2.758 3.456 150 HD1 PHE 19 HD1 PHE 19 -13.238 1.075 4.388 151 HD2 PHE 19 HD2 PHE 19 -9.449 -0.072 2.721 152 HE1 PHE 19 HE1 PHE 19 -13.405 -1.123 5.523 153 HE2 PHE 19 HE2 PHE 19 -9.616 -2.270 3.857 154 HZ PHE 19 HZ PHE 19 -11.592 -2.796 5.258 155 HN1 NH2 20 HN1 NH2 20 -11.967 4.123 -1.039 156 HN2 NH2 20 HN2 NH2 20 -12.257 2.451 -1.010 Start of MODEL 31 1 H1 ACE 1 H1 ACE 1 12.719 -0.484 1.081 2 H2 ACE 1 H2 ACE 1 13.343 0.772 0.012 3 H3 ACE 1 H3 ACE 1 13.997 -0.863 -0.073 4 H ASP 2 H ASP 2 13.146 -2.127 -1.648 5 HA ASP 2 HA ASP 2 10.965 -1.230 -3.304 6 HB2 ASP 2 HB2 ASP 2 11.360 -3.386 -4.406 7 HB3 ASP 2 HB3 ASP 2 12.925 -2.686 -3.989 8 H TRP 3 H TRP 3 11.521 -3.262 -0.556 9 HA TRP 3 HA TRP 3 8.945 -4.518 -0.406 10 HB2 TRP 3 HB2 TRP 3 9.870 -5.452 1.575 11 HB3 TRP 3 HB3 TRP 3 11.298 -5.123 0.588 12 HD1 TRP 3 HD1 TRP 3 11.390 -2.019 0.946 13 HE1 TRP 3 HE1 TRP 3 11.982 -0.945 3.159 14 HE3 TRP 3 HE3 TRP 3 10.585 -5.981 4.050 15 HZ2 TRP 3 HZ2 TRP 3 12.216 -1.677 5.935 16 HZ3 TRP 3 HZ3 TRP 3 11.034 -5.773 6.479 17 HH2 TRP 3 HH2 TRP 3 11.849 -3.630 7.424 18 H PHE 4 H PHE 4 10.059 -1.355 0.209 19 HA PHE 4 HA PHE 4 8.150 -0.710 2.340 20 HB2 PHE 4 HB2 PHE 4 10.210 0.422 2.562 21 HB3 PHE 4 HB3 PHE 4 10.344 0.690 0.823 22 HD1 PHE 4 HD1 PHE 4 8.744 1.818 3.941 23 HD2 PHE 4 HD2 PHE 4 9.141 2.498 -0.279 24 HE1 PHE 4 HE1 PHE 4 7.660 4.034 4.196 25 HE2 PHE 4 HE2 PHE 4 8.053 4.711 -0.027 26 HZ PHE 4 HZ PHE 4 7.314 5.481 2.210 27 H LYS 5 H LYS 5 8.900 0.573 -0.895 28 HA LYS 5 HA LYS 5 6.349 1.808 -1.282 29 HB2 LYS 5 HB2 LYS 5 7.161 2.131 -3.500 30 HB3 LYS 5 HB3 LYS 5 8.632 2.050 -2.533 31 HG2 LYS 5 HG2 LYS 5 9.208 0.527 -4.163 32 HG3 LYS 5 HG3 LYS 5 8.369 -0.568 -3.065 33 HD2 LYS 5 HD2 LYS 5 7.468 -0.976 -5.250 34 HD3 LYS 5 HD3 LYS 5 6.244 -0.063 -4.365 35 HE2 LYS 5 HE2 LYS 5 6.274 1.450 -6.054 36 HE3 LYS 5 HE3 LYS 5 7.928 1.871 -5.564 37 HZ1 LYS 5 HZ1 LYS 5 8.847 0.484 -7.097 38 HZ2 LYS 5 HZ2 LYS 5 7.421 0.868 -7.937 39 HZ3 LYS 5 HZ3 LYS 5 7.540 -0.597 -7.085 40 H ALA 6 H ALA 6 7.461 -1.441 -1.191 41 HA ALA 6 HA ALA 6 5.515 -2.629 -2.967 42 HB1 ALA 6 HB1 ALA 6 7.395 -3.923 -2.693 43 HB2 ALA 6 HB2 ALA 6 6.396 -4.638 -1.427 44 HB3 ALA 6 HB3 ALA 6 7.603 -3.423 -1.016 45 H PHE 7 H PHE 7 5.729 -2.172 0.568 46 HA PHE 7 HA PHE 7 3.163 -3.529 0.946 47 HB2 PHE 7 HB2 PHE 7 3.705 -3.456 3.233 48 HB3 PHE 7 HB3 PHE 7 5.283 -3.532 2.458 49 HD1 PHE 7 HD1 PHE 7 2.767 -1.072 3.741 50 HD2 PHE 7 HD2 PHE 7 6.901 -1.894 2.948 51 HE1 PHE 7 HE1 PHE 7 3.397 1.056 4.842 52 HE2 PHE 7 HE2 PHE 7 7.535 0.237 4.039 53 HZ PHE 7 HZ PHE 7 5.783 1.715 4.986 54 H TYR 8 H TYR 8 4.388 -0.219 1.243 55 HA TYR 8 HA TYR 8 1.911 0.934 2.104 56 HB2 TYR 8 HB2 TYR 8 4.012 2.005 2.548 57 HB3 TYR 8 HB3 TYR 8 4.460 1.968 0.847 58 HD1 TYR 8 HD1 TYR 8 3.124 3.371 -0.807 59 HD2 TYR 8 HD2 TYR 8 2.752 3.803 3.453 60 HE1 TYR 8 HE1 TYR 8 2.099 5.606 -1.122 61 HE2 TYR 8 HE2 TYR 8 1.728 6.037 3.134 62 HH TYR 8 HH TYR 8 0.362 7.087 0.567 63 H ASP 9 H ASP 9 3.158 0.042 -1.051 64 HA ASP 9 HA ASP 9 1.315 1.810 -2.489 65 HB2 ASP 9 HB2 ASP 9 3.597 1.218 -3.268 66 HB3 ASP 9 HB3 ASP 9 3.081 -0.463 -3.423 67 H LYS 10 H LYS 10 1.725 -1.738 -2.232 68 HA LYS 10 HA LYS 10 -0.743 -2.379 -3.537 69 HB2 LYS 10 HB2 LYS 10 1.357 -3.718 -1.919 70 HB3 LYS 10 HB3 LYS 10 -0.192 -4.551 -2.047 71 HG2 LYS 10 HG2 LYS 10 0.883 -5.375 -3.930 72 HG3 LYS 10 HG3 LYS 10 0.066 -3.970 -4.614 73 HD2 LYS 10 HD2 LYS 10 2.017 -2.800 -4.888 74 HD3 LYS 10 HD3 LYS 10 2.755 -3.489 -3.442 75 HE2 LYS 10 HE2 LYS 10 2.687 -5.732 -4.882 76 HE3 LYS 10 HE3 LYS 10 2.690 -4.579 -6.231 77 HZ1 LYS 10 HZ1 LYS 10 4.589 -3.470 -5.262 78 HZ2 LYS 10 HZ2 LYS 10 4.952 -5.114 -5.492 79 HZ3 LYS 10 HZ3 LYS 10 4.583 -4.531 -3.940 80 H VAL 11 H VAL 11 0.120 -1.928 -0.109 81 HA VAL 11 HA VAL 11 -2.438 -2.807 0.893 82 HB VAL 11 HB VAL 11 -0.051 -2.611 1.974 83 HG11 VAL 11 HG11 VAL 11 0.132 -0.156 1.664 84 HG12 VAL 11 HG12 VAL 11 0.208 -0.601 3.369 85 HG13 VAL 11 HG13 VAL 11 -1.279 0.067 2.698 86 HG21 VAL 11 HG21 VAL 11 -1.785 -1.792 4.098 87 HG22 VAL 11 HG22 VAL 11 -1.250 -3.425 3.698 88 HG23 VAL 11 HG23 VAL 11 -2.720 -2.775 2.971 89 H ALA 12 H ALA 12 -1.004 0.416 0.363 90 HA ALA 12 HA ALA 12 -3.285 1.842 1.354 91 HB1 ALA 12 HB1 ALA 12 -2.160 3.745 0.193 92 HB2 ALA 12 HB2 ALA 12 -1.037 2.581 -0.511 93 HB3 ALA 12 HB3 ALA 12 -1.082 2.820 1.236 94 H GLU 13 H GLU 13 -2.578 0.338 -1.683 95 HA GLU 13 HA GLU 13 -4.596 1.871 -3.144 96 HB2 GLU 13 HB2 GLU 13 -2.661 1.132 -4.351 97 HB3 GLU 13 HB3 GLU 13 -2.836 -0.514 -3.737 98 HG2 GLU 13 HG2 GLU 13 -3.644 -0.296 -6.087 99 HG3 GLU 13 HG3 GLU 13 -4.925 -0.791 -4.979 100 H LYS 14 H LYS 14 -4.416 -1.114 -1.336 101 HA LYS 14 HA LYS 14 -6.957 -2.083 -2.402 102 HB2 LYS 14 HB2 LYS 14 -5.106 -3.636 -1.977 103 HB3 LYS 14 HB3 LYS 14 -5.015 -3.091 -0.303 104 HG2 LYS 14 HG2 LYS 14 -6.568 -4.607 0.277 105 HG3 LYS 14 HG3 LYS 14 -7.719 -3.856 -0.831 106 HD2 LYS 14 HD2 LYS 14 -7.622 -5.768 -2.031 107 HD3 LYS 14 HD3 LYS 14 -5.997 -5.275 -2.507 108 HE2 LYS 14 HE2 LYS 14 -5.731 -6.380 0.086 109 HE3 LYS 14 HE3 LYS 14 -6.769 -7.493 -0.827 110 HZ1 LYS 14 HZ1 LYS 14 -5.184 -7.829 -2.417 111 HZ2 LYS 14 HZ2 LYS 14 -4.168 -7.575 -1.079 112 HZ3 LYS 14 HZ3 LYS 14 -4.453 -6.317 -2.185 113 H PHE 15 H PHE 15 -5.690 -0.201 0.188 114 HA PHE 15 HA PHE 15 -8.105 -0.610 1.812 115 HB2 PHE 15 HB2 PHE 15 -5.364 0.369 2.167 116 HB3 PHE 15 HB3 PHE 15 -6.574 1.307 3.048 117 HD1 PHE 15 HD1 PHE 15 -8.431 -0.141 4.263 118 HD2 PHE 15 HD2 PHE 15 -4.528 -1.578 3.182 119 HE1 PHE 15 HE1 PHE 15 -8.630 -1.947 5.946 120 HE2 PHE 15 HE2 PHE 15 -4.730 -3.386 4.871 121 HZ PHE 15 HZ PHE 15 -6.782 -3.570 6.252 122 H LYS 16 H LYS 16 -6.799 1.537 -0.530 123 HA LYS 16 HA LYS 16 -8.614 3.736 0.187 124 HB2 LYS 16 HB2 LYS 16 -6.174 3.783 -0.798 125 HB3 LYS 16 HB3 LYS 16 -7.005 3.551 -2.337 126 HG2 LYS 16 HG2 LYS 16 -7.434 5.760 -2.380 127 HG3 LYS 16 HG3 LYS 16 -8.447 5.547 -0.951 128 HD2 LYS 16 HD2 LYS 16 -6.090 5.556 0.286 129 HD3 LYS 16 HD3 LYS 16 -5.613 6.474 -1.146 130 HE2 LYS 16 HE2 LYS 16 -7.991 7.686 -0.522 131 HE3 LYS 16 HE3 LYS 16 -7.368 7.281 1.090 132 HZ1 LYS 16 HZ1 LYS 16 -6.269 9.247 0.629 133 HZ2 LYS 16 HZ2 LYS 16 -6.110 8.900 -1.027 134 HZ3 LYS 16 HZ3 LYS 16 -5.140 8.092 0.111 135 H GLU 17 H GLU 17 -8.354 1.027 -2.000 136 HA GLU 17 HA GLU 17 -10.680 1.906 -3.593 137 HB2 GLU 17 HB2 GLU 17 -8.437 0.623 -4.265 138 HB3 GLU 17 HB3 GLU 17 -9.414 -0.781 -3.833 139 HG2 GLU 17 HG2 GLU 17 -9.992 1.305 -5.944 140 HG3 GLU 17 HG3 GLU 17 -9.795 -0.433 -6.165 141 H ALA 18 H ALA 18 -9.709 -0.629 -1.309 142 HA ALA 18 HA ALA 18 -12.266 -1.969 -1.242 143 HB1 ALA 18 HB1 ALA 18 -10.052 -1.871 0.834 144 HB2 ALA 18 HB2 ALA 18 -9.969 -2.863 -0.626 145 HB3 ALA 18 HB3 ALA 18 -11.211 -3.175 0.584 146 H PHE 19 H PHE 19 -10.890 0.848 0.273 147 HA PHE 19 HA PHE 19 -13.449 1.561 1.471 148 HB2 PHE 19 HB2 PHE 19 -11.314 0.234 2.945 149 HB3 PHE 19 HB3 PHE 19 -11.791 1.768 3.675 150 HD1 PHE 19 HD1 PHE 19 -14.503 2.144 3.536 151 HD2 PHE 19 HD2 PHE 19 -12.473 -1.639 3.721 152 HE1 PHE 19 HE1 PHE 19 -16.560 1.084 4.432 153 HE2 PHE 19 HE2 PHE 19 -14.530 -2.697 4.617 154 HZ PHE 19 HZ PHE 19 -16.572 -1.335 4.971 155 HN1 NH2 20 HN1 NH2 20 -11.241 4.343 0.208 156 HN2 NH2 20 HN2 NH2 20 -11.855 2.920 -0.483 Start of MODEL 32 1 H1 ACE 1 H1 ACE 1 12.623 -1.368 1.466 2 H2 ACE 1 H2 ACE 1 13.585 -1.456 -0.011 3 H3 ACE 1 H3 ACE 1 13.013 -2.936 0.758 4 H ASP 2 H ASP 2 11.968 -3.503 -1.267 5 HA ASP 2 HA ASP 2 9.943 -1.896 -2.504 6 HB2 ASP 2 HB2 ASP 2 11.085 -4.561 -2.659 7 HB3 ASP 2 HB3 ASP 2 9.336 -4.606 -2.882 8 H TRP 3 H TRP 3 10.117 -3.433 0.483 9 HA TRP 3 HA TRP 3 7.290 -4.050 0.700 10 HB2 TRP 3 HB2 TRP 3 9.275 -3.991 2.958 11 HB3 TRP 3 HB3 TRP 3 7.940 -5.125 2.691 12 HD1 TRP 3 HD1 TRP 3 8.512 -5.662 -0.376 13 HE1 TRP 3 HE1 TRP 3 10.540 -7.012 -1.110 14 HE3 TRP 3 HE3 TRP 3 11.290 -5.329 3.853 15 HZ2 TRP 3 HZ2 TRP 3 13.048 -7.930 0.004 16 HZ3 TRP 3 HZ3 TRP 3 13.496 -6.459 4.017 17 HH2 TRP 3 HH2 TRP 3 14.376 -7.761 2.097 18 H PHE 4 H PHE 4 9.600 -1.611 1.484 19 HA PHE 4 HA PHE 4 7.830 -0.014 3.140 20 HB2 PHE 4 HB2 PHE 4 10.557 -0.030 2.140 21 HB3 PHE 4 HB3 PHE 4 9.846 1.582 2.047 22 HD1 PHE 4 HD1 PHE 4 9.007 -1.079 4.509 23 HD2 PHE 4 HD2 PHE 4 10.974 2.684 3.846 24 HE1 PHE 4 HE1 PHE 4 9.314 -0.806 6.954 25 HE2 PHE 4 HE2 PHE 4 11.278 2.955 6.292 26 HZ PHE 4 HZ PHE 4 10.448 1.210 7.846 27 H LYS 5 H LYS 5 9.093 0.179 -0.182 28 HA LYS 5 HA LYS 5 7.061 2.189 -0.870 29 HB2 LYS 5 HB2 LYS 5 8.451 2.222 -3.028 30 HB3 LYS 5 HB3 LYS 5 9.242 2.774 -1.554 31 HG2 LYS 5 HG2 LYS 5 10.408 0.694 -1.300 32 HG3 LYS 5 HG3 LYS 5 9.447 -0.074 -2.566 33 HD2 LYS 5 HD2 LYS 5 11.150 0.502 -3.948 34 HD3 LYS 5 HD3 LYS 5 10.490 2.137 -3.850 35 HE2 LYS 5 HE2 LYS 5 12.004 2.737 -2.075 36 HE3 LYS 5 HE3 LYS 5 12.522 1.052 -1.870 37 HZ1 LYS 5 HZ1 LYS 5 12.782 2.542 -4.422 38 HZ2 LYS 5 HZ2 LYS 5 13.454 1.030 -4.035 39 HZ3 LYS 5 HZ3 LYS 5 14.031 2.438 -3.280 40 H ALA 6 H ALA 6 8.000 -1.163 -1.989 41 HA ALA 6 HA ALA 6 5.877 -1.050 -3.983 42 HB1 ALA 6 HB1 ALA 6 8.148 -2.567 -3.524 43 HB2 ALA 6 HB2 ALA 6 6.958 -2.834 -4.798 44 HB3 ALA 6 HB3 ALA 6 6.819 -3.699 -3.267 45 H PHE 7 H PHE 7 6.056 -2.027 -0.601 46 HA PHE 7 HA PHE 7 3.444 -3.381 -0.860 47 HB2 PHE 7 HB2 PHE 7 5.686 -3.330 1.027 48 HB3 PHE 7 HB3 PHE 7 4.104 -3.465 1.782 49 HD1 PHE 7 HD1 PHE 7 4.950 -4.683 -1.607 50 HD2 PHE 7 HD2 PHE 7 4.265 -5.776 2.492 51 HE1 PHE 7 HE1 PHE 7 4.868 -7.073 -2.259 52 HE2 PHE 7 HE2 PHE 7 4.186 -8.167 1.839 53 HZ PHE 7 HZ PHE 7 4.486 -8.816 -0.535 54 H TYR 8 H TYR 8 4.894 -0.423 0.550 55 HA TYR 8 HA TYR 8 2.503 0.386 1.947 56 HB2 TYR 8 HB2 TYR 8 4.780 1.281 2.366 57 HB3 TYR 8 HB3 TYR 8 4.771 2.011 0.759 58 HD1 TYR 8 HD1 TYR 8 2.597 1.852 3.819 59 HD2 TYR 8 HD2 TYR 8 4.104 4.235 0.578 60 HE1 TYR 8 HE1 TYR 8 1.391 3.829 4.711 61 HE2 TYR 8 HE2 TYR 8 2.901 6.209 1.470 62 HH TYR 8 HH TYR 8 0.503 5.978 3.860 63 H ASP 9 H ASP 9 3.623 0.579 -1.355 64 HA ASP 9 HA ASP 9 1.711 2.549 -2.272 65 HB2 ASP 9 HB2 ASP 9 3.946 1.934 -3.287 66 HB3 ASP 9 HB3 ASP 9 3.214 0.415 -3.807 67 H LYS 10 H LYS 10 1.996 -0.977 -2.839 68 HA LYS 10 HA LYS 10 -0.492 -1.420 -4.066 69 HB2 LYS 10 HB2 LYS 10 1.649 -2.883 -2.950 70 HB3 LYS 10 HB3 LYS 10 0.174 -3.543 -2.243 71 HG2 LYS 10 HG2 LYS 10 -0.119 -3.012 -5.097 72 HG3 LYS 10 HG3 LYS 10 1.186 -4.152 -4.763 73 HD2 LYS 10 HD2 LYS 10 -1.644 -4.386 -3.694 74 HD3 LYS 10 HD3 LYS 10 -0.992 -5.306 -5.051 75 HE2 LYS 10 HE2 LYS 10 0.890 -5.991 -3.345 76 HE3 LYS 10 HE3 LYS 10 -0.313 -5.527 -2.127 77 HZ1 LYS 10 HZ1 LYS 10 -1.705 -7.181 -2.730 78 HZ2 LYS 10 HZ2 LYS 10 -0.284 -7.916 -3.302 79 HZ3 LYS 10 HZ3 LYS 10 -1.302 -7.080 -4.375 80 H VAL 11 H VAL 11 0.237 -1.713 -0.558 81 HA VAL 11 HA VAL 11 -2.315 -2.319 0.396 82 HB VAL 11 HB VAL 11 -1.536 -1.166 2.468 83 HG11 VAL 11 HG11 VAL 11 0.116 -3.046 0.876 84 HG12 VAL 11 HG12 VAL 11 -0.534 -3.224 2.505 85 HG13 VAL 11 HG13 VAL 11 0.931 -2.279 2.239 86 HG21 VAL 11 HG21 VAL 11 0.747 -0.086 2.329 87 HG22 VAL 11 HG22 VAL 11 -0.537 0.819 1.526 88 HG23 VAL 11 HG23 VAL 11 0.588 -0.148 0.576 89 H ALA 12 H ALA 12 -0.998 0.957 -0.281 90 HA ALA 12 HA ALA 12 -3.240 2.492 0.467 91 HB1 ALA 12 HB1 ALA 12 -1.435 3.773 -0.148 92 HB2 ALA 12 HB2 ALA 12 -2.325 3.833 -1.670 93 HB3 ALA 12 HB3 ALA 12 -0.995 2.690 -1.469 94 H GLU 13 H GLU 13 -2.676 0.537 -2.409 95 HA GLU 13 HA GLU 13 -4.985 1.463 -3.866 96 HB2 GLU 13 HB2 GLU 13 -3.497 -1.181 -3.980 97 HB3 GLU 13 HB3 GLU 13 -4.496 -0.495 -5.260 98 HG2 GLU 13 HG2 GLU 13 -2.738 1.562 -4.736 99 HG3 GLU 13 HG3 GLU 13 -1.723 0.136 -4.512 100 H LYS 14 H LYS 14 -4.393 -0.911 -1.360 101 HA LYS 14 HA LYS 14 -7.029 -2.141 -1.613 102 HB2 LYS 14 HB2 LYS 14 -5.333 -3.634 -0.937 103 HB3 LYS 14 HB3 LYS 14 -4.584 -2.437 0.118 104 HG2 LYS 14 HG2 LYS 14 -6.617 -2.568 1.596 105 HG3 LYS 14 HG3 LYS 14 -7.195 -3.902 0.596 106 HD2 LYS 14 HD2 LYS 14 -6.069 -5.064 2.267 107 HD3 LYS 14 HD3 LYS 14 -4.789 -4.887 1.067 108 HE2 LYS 14 HE2 LYS 14 -3.674 -4.101 2.956 109 HE3 LYS 14 HE3 LYS 14 -4.396 -2.581 2.390 110 HZ1 LYS 14 HZ1 LYS 14 -4.882 -3.110 4.762 111 HZ2 LYS 14 HZ2 LYS 14 -5.756 -4.467 4.236 112 HZ3 LYS 14 HZ3 LYS 14 -6.264 -2.905 3.802 113 H PHE 15 H PHE 15 -5.586 0.520 0.015 114 HA PHE 15 HA PHE 15 -7.547 0.611 2.166 115 HB2 PHE 15 HB2 PHE 15 -5.136 1.476 2.158 116 HB3 PHE 15 HB3 PHE 15 -5.721 2.797 1.150 117 HD1 PHE 15 HD1 PHE 15 -8.405 1.880 3.207 118 HD2 PHE 15 HD2 PHE 15 -4.620 3.911 3.357 119 HE1 PHE 15 HE1 PHE 15 -9.135 3.094 5.241 120 HE2 PHE 15 HE2 PHE 15 -5.353 5.125 5.391 121 HZ PHE 15 HZ PHE 15 -7.609 4.716 6.334 122 H LYS 16 H LYS 16 -7.040 1.992 -1.004 123 HA LYS 16 HA LYS 16 -9.387 3.747 -0.812 124 HB2 LYS 16 HB2 LYS 16 -7.045 3.946 -2.089 125 HB3 LYS 16 HB3 LYS 16 -7.974 3.161 -3.365 126 HG2 LYS 16 HG2 LYS 16 -9.648 4.922 -3.298 127 HG3 LYS 16 HG3 LYS 16 -8.857 5.670 -1.911 128 HD2 LYS 16 HD2 LYS 16 -7.114 6.508 -3.176 129 HD3 LYS 16 HD3 LYS 16 -7.225 5.216 -4.372 130 HE2 LYS 16 HE2 LYS 16 -8.120 7.008 -5.581 131 HE3 LYS 16 HE3 LYS 16 -9.597 6.340 -4.857 132 HZ1 LYS 16 HZ1 LYS 16 -7.919 8.374 -3.502 133 HZ2 LYS 16 HZ2 LYS 16 -9.487 7.872 -3.083 134 HZ3 LYS 16 HZ3 LYS 16 -9.233 8.789 -4.491 135 H GLU 17 H GLU 17 -8.584 0.550 -1.803 136 HA GLU 17 HA GLU 17 -11.062 0.268 -3.398 137 HB2 GLU 17 HB2 GLU 17 -8.784 -0.482 -4.203 138 HB3 GLU 17 HB3 GLU 17 -8.812 -1.693 -2.919 139 HG2 GLU 17 HG2 GLU 17 -11.147 -2.321 -3.936 140 HG3 GLU 17 HG3 GLU 17 -10.536 -1.499 -5.372 141 H ALA 18 H ALA 18 -9.322 -1.358 -0.774 142 HA ALA 18 HA ALA 18 -11.634 -2.941 0.023 143 HB1 ALA 18 HB1 ALA 18 -8.918 -3.137 0.199 144 HB2 ALA 18 HB2 ALA 18 -10.027 -4.068 1.205 145 HB3 ALA 18 HB3 ALA 18 -9.314 -2.577 1.821 146 H PHE 19 H PHE 19 -10.459 0.210 0.624 147 HA PHE 19 HA PHE 19 -10.886 1.799 2.345 148 HB2 PHE 19 HB2 PHE 19 -13.421 1.917 2.687 149 HB3 PHE 19 HB3 PHE 19 -12.875 1.955 1.012 150 HD1 PHE 19 HD1 PHE 19 -14.389 -0.174 3.648 151 HD2 PHE 19 HD2 PHE 19 -13.334 0.150 -0.500 152 HE1 PHE 19 HE1 PHE 19 -15.716 -2.211 3.151 153 HE2 PHE 19 HE2 PHE 19 -14.660 -1.887 -0.999 154 HZ PHE 19 HZ PHE 19 -15.849 -3.068 0.829 155 HN1 NH2 20 HN1 NH2 20 -10.518 -0.704 5.091 156 HN2 NH2 20 HN2 NH2 20 -9.712 -0.376 3.635 Start of MODEL 33 1 H1 ACE 1 H1 ACE 1 13.231 -0.371 0.944 2 H2 ACE 1 H2 ACE 1 14.047 -1.574 -0.056 3 H3 ACE 1 H3 ACE 1 13.053 -2.087 1.307 4 H ASP 2 H ASP 2 12.611 -3.072 -1.261 5 HA ASP 2 HA ASP 2 10.508 -1.667 -2.639 6 HB2 ASP 2 HB2 ASP 2 11.785 -4.358 -2.616 7 HB3 ASP 2 HB3 ASP 2 10.191 -4.232 -3.361 8 H TRP 3 H TRP 3 10.669 -3.091 0.367 9 HA TRP 3 HA TRP 3 7.926 -4.092 0.402 10 HB2 TRP 3 HB2 TRP 3 9.824 -3.983 2.734 11 HB3 TRP 3 HB3 TRP 3 8.627 -5.229 2.341 12 HD1 TRP 3 HD1 TRP 3 9.331 -5.527 -0.709 13 HE1 TRP 3 HE1 TRP 3 11.505 -6.601 -1.462 14 HE3 TRP 3 HE3 TRP 3 11.973 -5.108 3.595 15 HZ2 TRP 3 HZ2 TRP 3 14.086 -7.281 -0.342 16 HZ3 TRP 3 HZ3 TRP 3 14.291 -5.987 3.752 17 HH2 TRP 3 HH2 TRP 3 15.351 -7.075 1.787 18 H PHE 4 H PHE 4 9.929 -1.456 1.348 19 HA PHE 4 HA PHE 4 7.949 -0.197 3.069 20 HB2 PHE 4 HB2 PHE 4 10.526 0.663 1.734 21 HB3 PHE 4 HB3 PHE 4 9.592 1.731 2.781 22 HD1 PHE 4 HD1 PHE 4 8.878 0.643 5.109 23 HD2 PHE 4 HD2 PHE 4 12.201 -0.637 2.705 24 HE1 PHE 4 HE1 PHE 4 9.918 -0.403 7.102 25 HE2 PHE 4 HE2 PHE 4 13.239 -1.683 4.699 26 HZ PHE 4 HZ PHE 4 12.098 -1.567 6.897 27 H LYS 5 H LYS 5 9.194 0.164 -0.237 28 HA LYS 5 HA LYS 5 7.105 2.117 -0.900 29 HB2 LYS 5 HB2 LYS 5 8.410 2.365 -2.960 30 HB3 LYS 5 HB3 LYS 5 9.460 2.446 -1.545 31 HG2 LYS 5 HG2 LYS 5 9.524 -0.220 -2.021 32 HG3 LYS 5 HG3 LYS 5 9.301 0.378 -3.664 33 HD2 LYS 5 HD2 LYS 5 11.289 1.889 -2.105 34 HD3 LYS 5 HD3 LYS 5 11.725 0.201 -2.380 35 HE2 LYS 5 HE2 LYS 5 11.770 0.454 -4.709 36 HE3 LYS 5 HE3 LYS 5 10.695 1.866 -4.673 37 HZ1 LYS 5 HZ1 LYS 5 12.360 3.237 -3.917 38 HZ2 LYS 5 HZ2 LYS 5 13.247 2.204 -4.933 39 HZ3 LYS 5 HZ3 LYS 5 13.268 1.967 -3.252 40 H ALA 6 H ALA 6 8.026 -1.250 -2.050 41 HA ALA 6 HA ALA 6 5.843 -1.157 -3.972 42 HB1 ALA 6 HB1 ALA 6 6.973 -3.748 -3.133 43 HB2 ALA 6 HB2 ALA 6 8.120 -2.562 -3.757 44 HB3 ALA 6 HB3 ALA 6 6.757 -3.078 -4.749 45 H PHE 7 H PHE 7 6.109 -2.144 -0.609 46 HA PHE 7 HA PHE 7 3.510 -3.528 -0.816 47 HB2 PHE 7 HB2 PHE 7 5.787 -3.449 1.050 48 HB3 PHE 7 HB3 PHE 7 4.210 -3.712 1.783 49 HD1 PHE 7 HD1 PHE 7 6.671 -4.992 -0.668 50 HD2 PHE 7 HD2 PHE 7 2.987 -5.761 1.401 51 HE1 PHE 7 HE1 PHE 7 6.739 -7.351 -1.426 52 HE2 PHE 7 HE2 PHE 7 3.055 -8.121 0.644 53 HZ PHE 7 HZ PHE 7 4.931 -8.917 -0.768 54 H TYR 8 H TYR 8 4.970 -0.639 0.726 55 HA TYR 8 HA TYR 8 2.637 0.130 2.200 56 HB2 TYR 8 HB2 TYR 8 4.968 1.016 2.431 57 HB3 TYR 8 HB3 TYR 8 4.776 1.827 0.878 58 HD1 TYR 8 HD1 TYR 8 2.646 1.433 3.954 59 HD2 TYR 8 HD2 TYR 8 4.411 4.110 1.093 60 HE1 TYR 8 HE1 TYR 8 1.578 3.359 5.095 61 HE2 TYR 8 HE2 TYR 8 3.344 6.034 2.237 62 HH TYR 8 HH TYR 8 1.428 5.577 5.201 63 H ASP 9 H ASP 9 3.625 0.541 -1.164 64 HA ASP 9 HA ASP 9 1.489 2.389 -1.839 65 HB2 ASP 9 HB2 ASP 9 3.857 1.801 -2.909 66 HB3 ASP 9 HB3 ASP 9 2.871 0.683 -3.855 67 H LYS 10 H LYS 10 2.109 -1.074 -2.492 68 HA LYS 10 HA LYS 10 -0.231 -1.739 -3.879 69 HB2 LYS 10 HB2 LYS 10 1.932 -3.026 -2.898 70 HB3 LYS 10 HB3 LYS 10 0.705 -3.599 -1.767 71 HG2 LYS 10 HG2 LYS 10 -0.313 -3.650 -4.477 72 HG3 LYS 10 HG3 LYS 10 1.189 -4.567 -4.365 73 HD2 LYS 10 HD2 LYS 10 -0.915 -4.932 -2.254 74 HD3 LYS 10 HD3 LYS 10 -1.102 -5.744 -3.808 75 HE2 LYS 10 HE2 LYS 10 0.679 -7.162 -3.434 76 HE3 LYS 10 HE3 LYS 10 1.574 -5.950 -2.494 77 HZ1 LYS 10 HZ1 LYS 10 0.306 -7.944 -1.329 78 HZ2 LYS 10 HZ2 LYS 10 -0.993 -6.857 -1.432 79 HZ3 LYS 10 HZ3 LYS 10 0.423 -6.415 -0.606 80 H VAL 11 H VAL 11 0.227 -1.940 -0.315 81 HA VAL 11 HA VAL 11 -2.413 -2.647 0.367 82 HB VAL 11 HB VAL 11 -1.808 -1.429 2.538 83 HG11 VAL 11 HG11 VAL 11 -0.486 -3.690 1.226 84 HG12 VAL 11 HG12 VAL 11 -1.123 -3.558 2.864 85 HG13 VAL 11 HG13 VAL 11 0.495 -2.963 2.498 86 HG21 VAL 11 HG21 VAL 11 0.925 -1.092 2.189 87 HG22 VAL 11 HG22 VAL 11 -0.262 0.207 2.290 88 HG23 VAL 11 HG23 VAL 11 0.247 -0.400 0.717 89 H ALA 12 H ALA 12 -1.036 0.612 -0.173 90 HA ALA 12 HA ALA 12 -3.298 2.138 0.565 91 HB1 ALA 12 HB1 ALA 12 -1.587 2.830 -1.789 92 HB2 ALA 12 HB2 ALA 12 -0.861 2.732 -0.185 93 HB3 ALA 12 HB3 ALA 12 -2.167 3.877 -0.493 94 H GLU 13 H GLU 13 -2.687 0.297 -2.370 95 HA GLU 13 HA GLU 13 -4.869 1.494 -3.842 96 HB2 GLU 13 HB2 GLU 13 -2.897 0.368 -4.865 97 HB3 GLU 13 HB3 GLU 13 -3.443 -1.160 -4.173 98 HG2 GLU 13 HG2 GLU 13 -5.681 -0.652 -5.402 99 HG3 GLU 13 HG3 GLU 13 -4.718 0.479 -6.353 100 H LYS 14 H LYS 14 -4.497 -1.176 -1.607 101 HA LYS 14 HA LYS 14 -7.147 -2.236 -2.163 102 HB2 LYS 14 HB2 LYS 14 -6.420 -3.994 -0.842 103 HB3 LYS 14 HB3 LYS 14 -4.850 -3.312 -1.247 104 HG2 LYS 14 HG2 LYS 14 -4.580 -3.351 1.027 105 HG3 LYS 14 HG3 LYS 14 -5.441 -1.817 0.931 106 HD2 LYS 14 HD2 LYS 14 -6.844 -2.823 2.430 107 HD3 LYS 14 HD3 LYS 14 -7.540 -3.537 0.976 108 HE2 LYS 14 HE2 LYS 14 -6.015 -5.496 1.234 109 HE3 LYS 14 HE3 LYS 14 -5.419 -4.795 2.751 110 HZ1 LYS 14 HZ1 LYS 14 -7.312 -6.363 3.045 111 HZ2 LYS 14 HZ2 LYS 14 -8.290 -5.284 2.171 112 HZ3 LYS 14 HZ3 LYS 14 -7.608 -4.808 3.653 113 H PHE 15 H PHE 15 -5.612 0.056 -0.025 114 HA PHE 15 HA PHE 15 -7.789 0.180 1.881 115 HB2 PHE 15 HB2 PHE 15 -5.554 0.879 2.502 116 HB3 PHE 15 HB3 PHE 15 -5.487 2.016 1.154 117 HD1 PHE 15 HD1 PHE 15 -7.359 1.252 4.300 118 HD2 PHE 15 HD2 PHE 15 -6.258 4.229 1.407 119 HE1 PHE 15 HE1 PHE 15 -8.361 3.011 5.731 120 HE2 PHE 15 HE2 PHE 15 -7.259 5.989 2.838 121 HZ PHE 15 HZ PHE 15 -8.311 5.381 5.000 122 H LYS 16 H LYS 16 -6.994 1.706 -1.159 123 HA LYS 16 HA LYS 16 -9.036 3.766 -0.976 124 HB2 LYS 16 HB2 LYS 16 -7.091 4.083 -2.379 125 HB3 LYS 16 HB3 LYS 16 -7.394 2.564 -3.224 126 HG2 LYS 16 HG2 LYS 16 -8.334 4.025 -4.747 127 HG3 LYS 16 HG3 LYS 16 -9.741 3.737 -3.727 128 HD2 LYS 16 HD2 LYS 16 -9.035 5.749 -2.357 129 HD3 LYS 16 HD3 LYS 16 -7.840 6.088 -3.612 130 HE2 LYS 16 HE2 LYS 16 -9.424 7.022 -4.936 131 HE3 LYS 16 HE3 LYS 16 -10.454 5.585 -4.791 132 HZ1 LYS 16 HZ1 LYS 16 -10.159 7.385 -2.488 133 HZ2 LYS 16 HZ2 LYS 16 -11.458 6.370 -2.899 134 HZ3 LYS 16 HZ3 LYS 16 -11.215 7.827 -3.739 135 H GLU 17 H GLU 17 -8.835 0.441 -2.113 136 HA GLU 17 HA GLU 17 -11.583 0.606 -3.211 137 HB2 GLU 17 HB2 GLU 17 -9.159 -1.006 -3.634 138 HB3 GLU 17 HB3 GLU 17 -10.672 -1.908 -3.729 139 HG2 GLU 17 HG2 GLU 17 -9.969 0.588 -5.301 140 HG3 GLU 17 HG3 GLU 17 -10.104 -1.050 -5.947 141 H ALA 18 H ALA 18 -9.960 -0.339 -0.392 142 HA ALA 18 HA ALA 18 -11.980 -2.371 0.352 143 HB1 ALA 18 HB1 ALA 18 -9.420 -1.412 1.669 144 HB2 ALA 18 HB2 ALA 18 -9.558 -2.826 0.624 145 HB3 ALA 18 HB3 ALA 18 -10.371 -2.803 2.189 146 H PHE 19 H PHE 19 -11.149 0.915 0.817 147 HA PHE 19 HA PHE 19 -13.200 1.163 2.956 148 HB2 PHE 19 HB2 PHE 19 -10.384 2.209 2.800 149 HB3 PHE 19 HB3 PHE 19 -11.582 2.978 3.843 150 HD1 PHE 19 HD1 PHE 19 -9.662 -0.115 3.209 151 HD2 PHE 19 HD2 PHE 19 -12.437 1.865 5.822 152 HE1 PHE 19 HE1 PHE 19 -9.295 -1.867 4.926 153 HE2 PHE 19 HE2 PHE 19 -12.070 0.114 7.539 154 HZ PHE 19 HZ PHE 19 -10.499 -1.752 7.091 155 HN1 NH2 20 HN1 NH2 20 -12.427 4.195 0.260 156 HN2 NH2 20 HN2 NH2 20 -11.175 3.139 0.706 Start of MODEL 34 1 H1 ACE 1 H1 ACE 1 13.109 -1.307 1.019 2 H2 ACE 1 H2 ACE 1 14.159 -0.320 0.001 3 H3 ACE 1 H3 ACE 1 14.136 -2.074 -0.193 4 H ASP 2 H ASP 2 13.317 -2.318 -2.241 5 HA ASP 2 HA ASP 2 11.255 -0.695 -3.383 6 HB2 ASP 2 HB2 ASP 2 13.035 -2.471 -4.326 7 HB3 ASP 2 HB3 ASP 2 11.659 -3.558 -4.142 8 H TRP 3 H TRP 3 11.496 -3.612 -1.503 9 HA TRP 3 HA TRP 3 8.746 -4.389 -1.522 10 HB2 TRP 3 HB2 TRP 3 9.512 -6.025 0.009 11 HB3 TRP 3 HB3 TRP 3 10.983 -5.628 -0.885 12 HD1 TRP 3 HD1 TRP 3 11.741 -2.937 0.331 13 HE1 TRP 3 HE1 TRP 3 12.419 -2.658 2.759 14 HE3 TRP 3 HE3 TRP 3 9.816 -7.251 2.257 15 HZ2 TRP 3 HZ2 TRP 3 12.273 -4.120 5.238 16 HZ3 TRP 3 HZ3 TRP 3 10.123 -7.795 4.656 17 HH2 TRP 3 HH2 TRP 3 11.347 -6.237 6.148 18 H PHE 4 H PHE 4 10.451 -1.836 -0.013 19 HA PHE 4 HA PHE 4 8.830 -1.567 2.386 20 HB2 PHE 4 HB2 PHE 4 11.255 -0.916 2.078 21 HB3 PHE 4 HB3 PHE 4 10.706 0.378 1.015 22 HD1 PHE 4 HD1 PHE 4 10.488 -0.948 4.482 23 HD2 PHE 4 HD2 PHE 4 9.812 2.406 1.884 24 HE1 PHE 4 HE1 PHE 4 10.054 0.492 6.455 25 HE2 PHE 4 HE2 PHE 4 9.378 3.846 3.856 26 HZ PHE 4 HZ PHE 4 9.497 2.889 6.142 27 H LYS 5 H LYS 5 9.409 0.538 -0.411 28 HA LYS 5 HA LYS 5 6.960 2.023 -0.037 29 HB2 LYS 5 HB2 LYS 5 9.046 1.701 -2.180 30 HB3 LYS 5 HB3 LYS 5 7.583 2.631 -2.508 31 HG2 LYS 5 HG2 LYS 5 8.148 3.822 -0.246 32 HG3 LYS 5 HG3 LYS 5 9.772 3.193 -0.522 33 HD2 LYS 5 HD2 LYS 5 8.277 4.715 -2.662 34 HD3 LYS 5 HD3 LYS 5 9.257 5.541 -1.449 35 HE2 LYS 5 HE2 LYS 5 10.265 3.365 -3.321 36 HE3 LYS 5 HE3 LYS 5 10.594 5.101 -3.487 37 HZ1 LYS 5 HZ1 LYS 5 11.776 3.206 -1.697 38 HZ2 LYS 5 HZ2 LYS 5 11.136 4.540 -0.861 39 HZ3 LYS 5 HZ3 LYS 5 12.285 4.775 -2.090 40 H ALA 6 H ALA 6 7.726 -1.090 -1.169 41 HA ALA 6 HA ALA 6 5.605 -1.355 -3.152 42 HB1 ALA 6 HB1 ALA 6 6.319 -3.836 -2.677 43 HB2 ALA 6 HB2 ALA 6 7.606 -3.063 -1.759 44 HB3 ALA 6 HB3 ALA 6 7.440 -2.737 -3.482 45 H PHE 7 H PHE 7 6.024 -2.157 0.289 46 HA PHE 7 HA PHE 7 3.449 -3.506 0.416 47 HB2 PHE 7 HB2 PHE 7 4.081 -3.987 2.648 48 HB3 PHE 7 HB3 PHE 7 5.611 -3.933 1.781 49 HD1 PHE 7 HD1 PHE 7 3.275 -1.669 3.659 50 HD2 PHE 7 HD2 PHE 7 7.335 -2.599 2.627 51 HE1 PHE 7 HE1 PHE 7 4.068 0.117 5.184 52 HE2 PHE 7 HE2 PHE 7 8.126 -0.817 4.151 53 HZ PHE 7 HZ PHE 7 6.497 0.541 5.430 54 H TYR 8 H TYR 8 4.742 -0.337 1.256 55 HA TYR 8 HA TYR 8 2.414 0.630 2.625 56 HB2 TYR 8 HB2 TYR 8 4.857 1.484 2.512 57 HB3 TYR 8 HB3 TYR 8 4.362 2.273 1.015 58 HD1 TYR 8 HD1 TYR 8 1.902 3.456 1.283 59 HD2 TYR 8 HD2 TYR 8 4.774 2.823 4.412 60 HE1 TYR 8 HE1 TYR 8 0.878 5.294 2.592 61 HE2 TYR 8 HE2 TYR 8 3.752 4.666 5.722 62 HH TYR 8 HH TYR 8 0.724 6.017 4.929 63 H ASP 9 H ASP 9 3.372 0.434 -0.756 64 HA ASP 9 HA ASP 9 1.278 2.178 -1.742 65 HB2 ASP 9 HB2 ASP 9 3.535 0.638 -2.705 66 HB3 ASP 9 HB3 ASP 9 2.153 0.504 -3.792 67 H LYS 10 H LYS 10 1.772 -1.365 -1.942 68 HA LYS 10 HA LYS 10 -0.714 -2.021 -3.099 69 HB2 LYS 10 HB2 LYS 10 -0.236 -4.258 -2.179 70 HB3 LYS 10 HB3 LYS 10 1.226 -3.525 -2.834 71 HG2 LYS 10 HG2 LYS 10 1.852 -2.793 -0.539 72 HG3 LYS 10 HG3 LYS 10 0.426 -3.623 0.088 73 HD2 LYS 10 HD2 LYS 10 2.669 -4.950 -1.462 74 HD3 LYS 10 HD3 LYS 10 2.453 -5.034 0.286 75 HE2 LYS 10 HE2 LYS 10 0.358 -5.960 -1.708 76 HE3 LYS 10 HE3 LYS 10 1.514 -7.039 -0.900 77 HZ1 LYS 10 HZ1 LYS 10 0.758 -6.063 1.237 78 HZ2 LYS 10 HZ2 LYS 10 -0.449 -6.949 0.434 79 HZ3 LYS 10 HZ3 LYS 10 -0.470 -5.250 0.396 80 H VAL 11 H VAL 11 0.143 -1.815 0.377 81 HA VAL 11 HA VAL 11 -2.358 -2.594 1.442 82 HB VAL 11 HB VAL 11 -1.601 -1.208 3.409 83 HG11 VAL 11 HG11 VAL 11 -0.031 -3.295 2.018 84 HG12 VAL 11 HG12 VAL 11 -0.647 -3.260 3.670 85 HG13 VAL 11 HG13 VAL 11 0.841 -2.405 3.265 86 HG21 VAL 11 HG21 VAL 11 0.886 -0.385 2.954 87 HG22 VAL 11 HG22 VAL 11 -0.490 0.661 2.607 88 HG23 VAL 11 HG23 VAL 11 0.290 -0.230 1.302 89 H ALA 12 H ALA 12 -1.228 0.719 0.648 90 HA ALA 12 HA ALA 12 -3.700 2.007 1.289 91 HB1 ALA 12 HB1 ALA 12 -1.499 2.761 -0.633 92 HB2 ALA 12 HB2 ALA 12 -1.493 3.089 1.100 93 HB3 ALA 12 HB3 ALA 12 -2.685 3.868 0.059 94 H GLU 13 H GLU 13 -2.674 0.143 -1.414 95 HA GLU 13 HA GLU 13 -4.541 1.249 -3.326 96 HB2 GLU 13 HB2 GLU 13 -2.391 0.081 -3.858 97 HB3 GLU 13 HB3 GLU 13 -3.102 -1.415 -3.255 98 HG2 GLU 13 HG2 GLU 13 -4.494 0.183 -5.394 99 HG3 GLU 13 HG3 GLU 13 -3.201 -0.943 -5.814 100 H LYS 14 H LYS 14 -4.583 -1.333 -0.943 101 HA LYS 14 HA LYS 14 -7.098 -2.422 -1.903 102 HB2 LYS 14 HB2 LYS 14 -4.944 -3.261 -0.330 103 HB3 LYS 14 HB3 LYS 14 -6.287 -3.100 0.805 104 HG2 LYS 14 HG2 LYS 14 -7.686 -4.430 -0.866 105 HG3 LYS 14 HG3 LYS 14 -6.176 -4.787 -1.702 106 HD2 LYS 14 HD2 LYS 14 -5.941 -6.524 -0.281 107 HD3 LYS 14 HD3 LYS 14 -5.600 -5.331 0.971 108 HE2 LYS 14 HE2 LYS 14 -8.188 -5.170 1.226 109 HE3 LYS 14 HE3 LYS 14 -8.211 -6.719 0.358 110 HZ1 LYS 14 HZ1 LYS 14 -7.154 -7.788 2.029 111 HZ2 LYS 14 HZ2 LYS 14 -7.835 -6.556 2.982 112 HZ3 LYS 14 HZ3 LYS 14 -6.221 -6.440 2.464 113 H PHE 15 H PHE 15 -5.891 -0.073 0.358 114 HA PHE 15 HA PHE 15 -8.378 0.169 1.842 115 HB2 PHE 15 HB2 PHE 15 -5.667 1.155 1.884 116 HB3 PHE 15 HB3 PHE 15 -6.803 2.483 2.114 117 HD1 PHE 15 HD1 PHE 15 -8.929 1.685 3.677 118 HD2 PHE 15 HD2 PHE 15 -4.912 0.170 3.851 119 HE1 PHE 15 HE1 PHE 15 -9.300 0.967 6.022 120 HE2 PHE 15 HE2 PHE 15 -5.284 -0.549 6.197 121 HZ PHE 15 HZ PHE 15 -7.479 -0.149 7.281 122 H LYS 16 H LYS 16 -6.967 1.555 -1.015 123 HA LYS 16 HA LYS 16 -8.804 3.802 -1.183 124 HB2 LYS 16 HB2 LYS 16 -6.379 3.342 -2.154 125 HB3 LYS 16 HB3 LYS 16 -7.297 2.672 -3.505 126 HG2 LYS 16 HG2 LYS 16 -6.810 5.061 -3.878 127 HG3 LYS 16 HG3 LYS 16 -8.546 4.794 -3.709 128 HD2 LYS 16 HD2 LYS 16 -8.568 5.636 -1.484 129 HD3 LYS 16 HD3 LYS 16 -6.811 5.547 -1.351 130 HE2 LYS 16 HE2 LYS 16 -7.816 7.234 -3.578 131 HE3 LYS 16 HE3 LYS 16 -8.133 7.852 -1.946 132 HZ1 LYS 16 HZ1 LYS 16 -5.548 6.742 -2.022 133 HZ2 LYS 16 HZ2 LYS 16 -5.995 8.354 -1.728 134 HZ3 LYS 16 HZ3 LYS 16 -5.696 7.827 -3.315 135 H GLU 17 H GLU 17 -8.664 0.478 -2.265 136 HA GLU 17 HA GLU 17 -11.097 0.852 -3.917 137 HB2 GLU 17 HB2 GLU 17 -9.070 -1.365 -3.593 138 HB3 GLU 17 HB3 GLU 17 -10.501 -1.510 -4.616 139 HG2 GLU 17 HG2 GLU 17 -8.571 0.793 -4.918 140 HG3 GLU 17 HG3 GLU 17 -8.323 -0.738 -5.758 141 H ALA 18 H ALA 18 -10.026 -0.412 -0.891 142 HA ALA 18 HA ALA 18 -12.282 -2.216 -0.488 143 HB1 ALA 18 HB1 ALA 18 -10.101 -1.093 1.300 144 HB2 ALA 18 HB2 ALA 18 -10.097 -2.666 0.501 145 HB3 ALA 18 HB3 ALA 18 -11.238 -2.341 1.807 146 H PHE 19 H PHE 19 -11.523 1.139 0.102 147 HA PHE 19 HA PHE 19 -14.100 1.441 1.563 148 HB2 PHE 19 HB2 PHE 19 -11.356 2.395 2.028 149 HB3 PHE 19 HB3 PHE 19 -12.605 3.620 2.245 150 HD1 PHE 19 HD1 PHE 19 -12.601 -0.073 2.882 151 HD2 PHE 19 HD2 PHE 19 -12.994 3.867 4.545 152 HE1 PHE 19 HE1 PHE 19 -13.191 -1.061 5.077 153 HE2 PHE 19 HE2 PHE 19 -13.586 2.877 6.743 154 HZ PHE 19 HZ PHE 19 -13.683 0.414 7.008 155 HN1 NH2 20 HN1 NH2 20 -14.716 3.213 -1.573 156 HN2 NH2 20 HN2 NH2 20 -14.795 1.649 -0.916 Start of MODEL 35 1 H1 ACE 1 H1 ACE 1 13.031 -0.117 1.213 2 H2 ACE 1 H2 ACE 1 14.073 -1.142 0.225 3 H3 ACE 1 H3 ACE 1 12.940 -1.872 1.362 4 H ASP 2 H ASP 2 12.946 -2.559 -1.358 5 HA ASP 2 HA ASP 2 10.949 -1.120 -2.846 6 HB2 ASP 2 HB2 ASP 2 10.993 -3.237 -4.197 7 HB3 ASP 2 HB3 ASP 2 12.617 -2.630 -3.875 8 H TRP 3 H TRP 3 11.109 -3.649 -0.464 9 HA TRP 3 HA TRP 3 8.437 -4.610 -0.585 10 HB2 TRP 3 HB2 TRP 3 9.060 -5.761 1.401 11 HB3 TRP 3 HB3 TRP 3 10.589 -5.535 0.549 12 HD1 TRP 3 HD1 TRP 3 11.236 -2.614 1.149 13 HE1 TRP 3 HE1 TRP 3 11.720 -1.762 3.488 14 HE3 TRP 3 HE3 TRP 3 9.137 -6.374 3.868 15 HZ2 TRP 3 HZ2 TRP 3 11.351 -2.598 6.225 16 HZ3 TRP 3 HZ3 TRP 3 9.234 -6.336 6.343 17 HH2 TRP 3 HH2 TRP 3 10.338 -4.455 7.526 18 H PHE 4 H PHE 4 9.830 -1.701 0.657 19 HA PHE 4 HA PHE 4 7.674 -1.085 2.531 20 HB2 PHE 4 HB2 PHE 4 10.320 -0.358 2.171 21 HB3 PHE 4 HB3 PHE 4 9.437 1.071 1.632 22 HD1 PHE 4 HD1 PHE 4 8.667 -1.470 4.274 23 HD2 PHE 4 HD2 PHE 4 9.494 2.649 3.371 24 HE1 PHE 4 HE1 PHE 4 8.212 -0.861 6.633 25 HE2 PHE 4 HE2 PHE 4 9.038 3.257 5.732 26 HZ PHE 4 HZ PHE 4 8.397 1.502 7.362 27 H LYS 5 H LYS 5 8.988 0.474 -0.391 28 HA LYS 5 HA LYS 5 6.661 2.042 -0.943 29 HB2 LYS 5 HB2 LYS 5 8.306 2.777 -2.353 30 HB3 LYS 5 HB3 LYS 5 9.209 1.277 -2.169 31 HG2 LYS 5 HG2 LYS 5 8.601 1.549 -4.512 32 HG3 LYS 5 HG3 LYS 5 7.671 0.210 -3.838 33 HD2 LYS 5 HD2 LYS 5 5.828 1.264 -4.604 34 HD3 LYS 5 HD3 LYS 5 6.090 2.442 -3.317 35 HE2 LYS 5 HE2 LYS 5 6.794 4.043 -4.780 36 HE3 LYS 5 HE3 LYS 5 7.771 2.886 -5.705 37 HZ1 LYS 5 HZ1 LYS 5 5.960 3.496 -7.085 38 HZ2 LYS 5 HZ2 LYS 5 4.832 3.280 -5.832 39 HZ3 LYS 5 HZ3 LYS 5 5.617 1.936 -6.514 40 H ALA 6 H ALA 6 7.424 -1.316 -1.137 41 HA ALA 6 HA ALA 6 5.405 -2.030 -3.119 42 HB1 ALA 6 HB1 ALA 6 7.280 -3.439 -2.962 43 HB2 ALA 6 HB2 ALA 6 6.025 -4.338 -2.108 44 HB3 ALA 6 HB3 ALA 6 7.233 -3.429 -1.204 45 H PHE 7 H PHE 7 5.542 -1.476 0.306 46 HA PHE 7 HA PHE 7 3.129 -2.973 0.951 47 HB2 PHE 7 HB2 PHE 7 5.058 -1.138 2.326 48 HB3 PHE 7 HB3 PHE 7 3.518 -1.501 3.103 49 HD1 PHE 7 HD1 PHE 7 3.115 -4.326 2.205 50 HD2 PHE 7 HD2 PHE 7 6.623 -2.316 3.659 51 HE1 PHE 7 HE1 PHE 7 4.027 -6.489 2.998 52 HE2 PHE 7 HE2 PHE 7 7.531 -4.480 4.454 53 HZ PHE 7 HZ PHE 7 6.233 -6.567 4.123 54 H TYR 8 H TYR 8 4.008 0.481 0.988 55 HA TYR 8 HA TYR 8 1.355 1.475 1.318 56 HB2 TYR 8 HB2 TYR 8 3.912 2.581 0.147 57 HB3 TYR 8 HB3 TYR 8 2.462 3.565 0.328 58 HD1 TYR 8 HD1 TYR 8 2.618 1.047 2.846 59 HD2 TYR 8 HD2 TYR 8 4.155 4.922 1.801 60 HE1 TYR 8 HE1 TYR 8 3.193 1.460 5.221 61 HE2 TYR 8 HE2 TYR 8 4.729 5.333 4.177 62 HH TYR 8 HH TYR 8 4.198 2.830 6.656 63 H ASP 9 H ASP 9 3.077 0.277 -1.466 64 HA ASP 9 HA ASP 9 1.483 1.535 -3.503 65 HB2 ASP 9 HB2 ASP 9 3.637 0.653 -4.040 66 HB3 ASP 9 HB3 ASP 9 3.242 -0.917 -3.339 67 H LYS 10 H LYS 10 1.516 -1.928 -2.580 68 HA LYS 10 HA LYS 10 -1.069 -2.410 -3.773 69 HB2 LYS 10 HB2 LYS 10 1.141 -3.854 -3.023 70 HB3 LYS 10 HB3 LYS 10 -0.052 -4.336 -1.816 71 HG2 LYS 10 HG2 LYS 10 -1.500 -4.343 -4.184 72 HG3 LYS 10 HG3 LYS 10 0.070 -4.988 -4.665 73 HD2 LYS 10 HD2 LYS 10 -1.672 -6.005 -2.401 74 HD3 LYS 10 HD3 LYS 10 -1.362 -6.825 -3.932 75 HE2 LYS 10 HE2 LYS 10 1.008 -7.055 -3.385 76 HE3 LYS 10 HE3 LYS 10 0.781 -6.117 -1.895 77 HZ1 LYS 10 HZ1 LYS 10 -1.120 -7.857 -1.530 78 HZ2 LYS 10 HZ2 LYS 10 0.480 -8.225 -1.095 79 HZ3 LYS 10 HZ3 LYS 10 -0.166 -8.817 -2.552 80 H VAL 11 H VAL 11 0.049 -1.899 -0.432 81 HA VAL 11 HA VAL 11 -2.481 -2.610 0.745 82 HB VAL 11 HB VAL 11 0.072 -2.341 1.592 83 HG11 VAL 11 HG11 VAL 11 -0.006 -0.519 3.361 84 HG12 VAL 11 HG12 VAL 11 -1.413 0.128 2.522 85 HG13 VAL 11 HG13 VAL 11 0.148 0.058 1.705 86 HG21 VAL 11 HG21 VAL 11 -2.565 -2.506 2.978 87 HG22 VAL 11 HG22 VAL 11 -1.118 -2.310 3.966 88 HG23 VAL 11 HG23 VAL 11 -1.267 -3.697 2.889 89 H ALA 12 H ALA 12 -0.903 0.588 0.306 90 HA ALA 12 HA ALA 12 -3.127 2.119 1.191 91 HB1 ALA 12 HB1 ALA 12 -0.615 2.659 0.571 92 HB2 ALA 12 HB2 ALA 12 -1.855 3.908 0.463 93 HB3 ALA 12 HB3 ALA 12 -1.325 3.062 -0.992 94 H GLU 13 H GLU 13 -2.430 0.534 -1.859 95 HA GLU 13 HA GLU 13 -4.466 1.921 -3.385 96 HB2 GLU 13 HB2 GLU 13 -2.460 0.718 -4.302 97 HB3 GLU 13 HB3 GLU 13 -3.194 -0.802 -3.788 98 HG2 GLU 13 HG2 GLU 13 -4.832 1.047 -5.474 99 HG3 GLU 13 HG3 GLU 13 -3.550 0.122 -6.258 100 H LYS 14 H LYS 14 -4.313 -0.870 -1.282 101 HA LYS 14 HA LYS 14 -7.027 -1.734 -1.956 102 HB2 LYS 14 HB2 LYS 14 -4.844 -2.668 -0.096 103 HB3 LYS 14 HB3 LYS 14 -6.437 -3.425 -0.120 104 HG2 LYS 14 HG2 LYS 14 -4.641 -3.127 -2.543 105 HG3 LYS 14 HG3 LYS 14 -4.801 -4.603 -1.591 106 HD2 LYS 14 HD2 LYS 14 -7.412 -3.580 -2.298 107 HD3 LYS 14 HD3 LYS 14 -6.426 -3.797 -3.744 108 HE2 LYS 14 HE2 LYS 14 -7.432 -5.925 -3.423 109 HE3 LYS 14 HE3 LYS 14 -5.824 -6.119 -2.697 110 HZ1 LYS 14 HZ1 LYS 14 -8.370 -5.488 -1.310 111 HZ2 LYS 14 HZ2 LYS 14 -6.849 -5.318 -0.573 112 HZ3 LYS 14 HZ3 LYS 14 -7.382 -6.848 -1.084 113 H PHE 15 H PHE 15 -5.474 0.403 0.198 114 HA PHE 15 HA PHE 15 -7.461 0.242 2.313 115 HB2 PHE 15 HB2 PHE 15 -5.125 1.959 1.557 116 HB3 PHE 15 HB3 PHE 15 -6.253 2.556 2.772 117 HD1 PHE 15 HD1 PHE 15 -5.718 -1.049 2.375 118 HD2 PHE 15 HD2 PHE 15 -4.523 2.470 4.528 119 HE1 PHE 15 HE1 PHE 15 -4.620 -2.468 4.087 120 HE2 PHE 15 HE2 PHE 15 -3.424 1.052 6.238 121 HZ PHE 15 HZ PHE 15 -3.472 -1.419 6.019 122 H LYS 16 H LYS 16 -6.792 2.171 -0.531 123 HA LYS 16 HA LYS 16 -9.156 3.879 -0.124 124 HB2 LYS 16 HB2 LYS 16 -7.040 3.694 -2.288 125 HB3 LYS 16 HB3 LYS 16 -8.261 4.963 -2.182 126 HG2 LYS 16 HG2 LYS 16 -7.203 5.015 0.346 127 HG3 LYS 16 HG3 LYS 16 -5.786 4.605 -0.620 128 HD2 LYS 16 HD2 LYS 16 -7.560 6.782 -1.633 129 HD3 LYS 16 HD3 LYS 16 -6.534 7.144 -0.243 130 HE2 LYS 16 HE2 LYS 16 -4.691 5.929 -1.776 131 HE3 LYS 16 HE3 LYS 16 -5.750 6.542 -3.062 132 HZ1 LYS 16 HZ1 LYS 16 -3.927 8.007 -1.589 133 HZ2 LYS 16 HZ2 LYS 16 -5.450 8.466 -0.991 134 HZ3 LYS 16 HZ3 LYS 16 -5.103 8.615 -2.648 135 H GLU 17 H GLU 17 -8.274 0.943 -1.664 136 HA GLU 17 HA GLU 17 -10.534 1.103 -3.570 137 HB2 GLU 17 HB2 GLU 17 -8.370 0.402 -4.451 138 HB3 GLU 17 HB3 GLU 17 -8.240 -0.841 -3.204 139 HG2 GLU 17 HG2 GLU 17 -9.226 -2.247 -4.671 140 HG3 GLU 17 HG3 GLU 17 -10.714 -1.338 -4.391 141 H ALA 18 H ALA 18 -9.209 -1.031 -1.071 142 HA ALA 18 HA ALA 18 -11.616 -2.660 -0.949 143 HB1 ALA 18 HB1 ALA 18 -9.502 -2.549 1.178 144 HB2 ALA 18 HB2 ALA 18 -9.054 -3.131 -0.425 145 HB3 ALA 18 HB3 ALA 18 -10.315 -3.957 0.493 146 H PHE 19 H PHE 19 -10.429 0.258 0.456 147 HA PHE 19 HA PHE 19 -11.088 1.448 2.434 148 HB2 PHE 19 HB2 PHE 19 -13.499 2.171 1.921 149 HB3 PHE 19 HB3 PHE 19 -12.316 2.400 0.643 150 HD1 PHE 19 HD1 PHE 19 -14.621 -0.289 1.897 151 HD2 PHE 19 HD2 PHE 19 -12.906 1.717 -1.490 152 HE1 PHE 19 HE1 PHE 19 -15.985 -1.691 0.376 153 HE2 PHE 19 HE2 PHE 19 -14.267 0.314 -3.012 154 HZ PHE 19 HZ PHE 19 -15.807 -1.391 -2.080 155 HN1 NH2 20 HN1 NH2 20 -14.021 -0.079 4.399 156 HN2 NH2 20 HN2 NH2 20 -13.968 1.305 3.421 Start of MODEL 36 1 H1 ACE 1 H1 ACE 1 12.201 -0.806 1.739 2 H2 ACE 1 H2 ACE 1 13.018 0.658 1.188 3 H3 ACE 1 H3 ACE 1 13.712 -0.924 0.834 4 H ASP 2 H ASP 2 13.018 -2.000 -0.964 5 HA ASP 2 HA ASP 2 11.257 -0.565 -2.824 6 HB2 ASP 2 HB2 ASP 2 12.718 -3.232 -2.985 7 HB3 ASP 2 HB3 ASP 2 11.952 -2.402 -4.342 8 H TRP 3 H TRP 3 11.513 -3.322 -0.750 9 HA TRP 3 HA TRP 3 8.974 -4.523 -1.349 10 HB2 TRP 3 HB2 TRP 3 9.603 -5.869 0.657 11 HB3 TRP 3 HB3 TRP 3 10.979 -5.701 -0.442 12 HD1 TRP 3 HD1 TRP 3 9.457 -3.820 2.539 13 HE1 TRP 3 HE1 TRP 3 11.329 -2.715 3.854 14 HE3 TRP 3 HE3 TRP 3 13.470 -5.306 -0.237 15 HZ2 TRP 3 HZ2 TRP 3 14.198 -2.553 3.838 16 HZ3 TRP 3 HZ3 TRP 3 15.770 -4.683 0.451 17 HH2 TRP 3 HH2 TRP 3 16.139 -3.308 2.485 18 H PHE 4 H PHE 4 10.211 -1.997 0.686 19 HA PHE 4 HA PHE 4 7.981 -1.879 2.543 20 HB2 PHE 4 HB2 PHE 4 10.230 -1.153 3.173 21 HB3 PHE 4 HB3 PHE 4 10.255 0.006 1.843 22 HD1 PHE 4 HD1 PHE 4 8.811 -0.776 5.151 23 HD2 PHE 4 HD2 PHE 4 8.979 2.080 1.945 24 HE1 PHE 4 HE1 PHE 4 7.721 0.914 6.602 25 HE2 PHE 4 HE2 PHE 4 7.889 3.771 3.394 26 HZ PHE 4 HZ PHE 4 7.259 3.190 5.724 27 H LYS 5 H LYS 5 9.166 0.172 -0.119 28 HA LYS 5 HA LYS 5 6.785 1.800 -0.232 29 HB2 LYS 5 HB2 LYS 5 8.893 2.595 -1.130 30 HB3 LYS 5 HB3 LYS 5 9.068 1.153 -2.130 31 HG2 LYS 5 HG2 LYS 5 6.684 2.028 -3.044 32 HG3 LYS 5 HG3 LYS 5 7.395 3.570 -2.575 33 HD2 LYS 5 HD2 LYS 5 8.773 1.525 -4.339 34 HD3 LYS 5 HD3 LYS 5 7.888 2.922 -4.948 35 HE2 LYS 5 HE2 LYS 5 9.454 4.279 -3.316 36 HE3 LYS 5 HE3 LYS 5 10.494 2.847 -3.448 37 HZ1 LYS 5 HZ1 LYS 5 9.857 3.087 -5.964 38 HZ2 LYS 5 HZ2 LYS 5 11.142 3.982 -5.307 39 HZ3 LYS 5 HZ3 LYS 5 9.626 4.713 -5.541 40 H ALA 6 H ALA 6 7.648 -1.399 -1.134 41 HA ALA 6 HA ALA 6 5.815 -1.702 -3.371 42 HB1 ALA 6 HB1 ALA 6 7.623 -3.374 -1.702 43 HB2 ALA 6 HB2 ALA 6 7.645 -3.107 -3.443 44 HB3 ALA 6 HB3 ALA 6 6.442 -4.181 -2.731 45 H PHE 7 H PHE 7 5.657 -2.327 0.116 46 HA PHE 7 HA PHE 7 3.025 -3.595 -0.222 47 HB2 PHE 7 HB2 PHE 7 3.485 -4.610 1.794 48 HB3 PHE 7 HB3 PHE 7 5.133 -4.207 1.337 49 HD1 PHE 7 HD1 PHE 7 2.179 -2.706 3.101 50 HD2 PHE 7 HD2 PHE 7 6.458 -3.013 2.855 51 HE1 PHE 7 HE1 PHE 7 2.396 -1.333 5.152 52 HE2 PHE 7 HE2 PHE 7 6.668 -1.638 4.906 53 HZ PHE 7 HZ PHE 7 4.640 -0.799 6.054 54 H TYR 8 H TYR 8 4.493 -0.689 1.085 55 HA TYR 8 HA TYR 8 2.167 0.361 2.373 56 HB2 TYR 8 HB2 TYR 8 4.635 1.028 2.577 57 HB3 TYR 8 HB3 TYR 8 4.417 1.899 1.060 58 HD1 TYR 8 HD1 TYR 8 2.284 3.464 0.977 59 HD2 TYR 8 HD2 TYR 8 4.227 2.161 4.578 60 HE1 TYR 8 HE1 TYR 8 1.289 5.377 2.205 61 HE2 TYR 8 HE2 TYR 8 3.231 4.073 5.809 62 HH TYR 8 HH TYR 8 1.191 6.470 4.132 63 H ASP 9 H ASP 9 3.404 0.423 -0.932 64 HA ASP 9 HA ASP 9 1.386 2.316 -1.870 65 HB2 ASP 9 HB2 ASP 9 3.825 1.747 -2.682 66 HB3 ASP 9 HB3 ASP 9 3.004 0.494 -3.612 67 H LYS 10 H LYS 10 2.065 -1.158 -2.370 68 HA LYS 10 HA LYS 10 -0.233 -1.831 -3.873 69 HB2 LYS 10 HB2 LYS 10 1.516 -3.413 -3.670 70 HB3 LYS 10 HB3 LYS 10 1.574 -3.249 -1.915 71 HG2 LYS 10 HG2 LYS 10 -0.550 -4.390 -1.675 72 HG3 LYS 10 HG3 LYS 10 -0.779 -4.420 -3.425 73 HD2 LYS 10 HD2 LYS 10 0.567 -6.225 -3.678 74 HD3 LYS 10 HD3 LYS 10 1.778 -5.583 -2.568 75 HE2 LYS 10 HE2 LYS 10 0.210 -6.209 -0.662 76 HE3 LYS 10 HE3 LYS 10 -0.751 -7.097 -1.863 77 HZ1 LYS 10 HZ1 LYS 10 0.782 -8.671 -1.159 78 HZ2 LYS 10 HZ2 LYS 10 2.049 -7.546 -1.038 79 HZ3 LYS 10 HZ3 LYS 10 1.507 -8.059 -2.564 80 H VAL 11 H VAL 11 0.255 -1.996 -0.326 81 HA VAL 11 HA VAL 11 -2.354 -2.842 0.358 82 HB VAL 11 HB VAL 11 -0.108 -2.518 1.679 83 HG11 VAL 11 HG11 VAL 11 -0.092 -0.040 1.386 84 HG12 VAL 11 HG12 VAL 11 -0.039 -0.538 3.078 85 HG13 VAL 11 HG13 VAL 11 -1.547 0.048 2.376 86 HG21 VAL 11 HG21 VAL 11 -2.845 -2.842 2.431 87 HG22 VAL 11 HG22 VAL 11 -2.045 -1.853 3.653 88 HG23 VAL 11 HG23 VAL 11 -1.407 -3.446 3.254 89 H ALA 12 H ALA 12 -1.049 0.424 -0.149 90 HA ALA 12 HA ALA 12 -3.374 1.887 0.621 91 HB1 ALA 12 HB1 ALA 12 -1.494 2.655 -1.595 92 HB2 ALA 12 HB2 ALA 12 -0.961 2.622 0.085 93 HB3 ALA 12 HB3 ALA 12 -2.268 3.699 -0.403 94 H GLU 13 H GLU 13 -2.575 0.165 -2.337 95 HA GLU 13 HA GLU 13 -4.656 1.313 -3.957 96 HB2 GLU 13 HB2 GLU 13 -2.773 0.064 -4.893 97 HB3 GLU 13 HB3 GLU 13 -3.236 -1.372 -3.977 98 HG2 GLU 13 HG2 GLU 13 -5.547 -1.006 -5.241 99 HG3 GLU 13 HG3 GLU 13 -4.514 -0.170 -6.402 100 H LYS 14 H LYS 14 -4.459 -1.331 -1.642 101 HA LYS 14 HA LYS 14 -7.144 -2.304 -2.099 102 HB2 LYS 14 HB2 LYS 14 -5.207 -3.619 -1.182 103 HB3 LYS 14 HB3 LYS 14 -5.275 -2.618 0.268 104 HG2 LYS 14 HG2 LYS 14 -6.768 -4.103 1.088 105 HG3 LYS 14 HG3 LYS 14 -7.912 -3.472 -0.098 106 HD2 LYS 14 HD2 LYS 14 -6.636 -5.128 -1.727 107 HD3 LYS 14 HD3 LYS 14 -6.228 -5.946 -0.218 108 HE2 LYS 14 HE2 LYS 14 -9.086 -5.155 -0.790 109 HE3 LYS 14 HE3 LYS 14 -8.419 -6.672 -1.422 110 HZ1 LYS 14 HZ1 LYS 14 -8.195 -7.540 0.628 111 HZ2 LYS 14 HZ2 LYS 14 -9.404 -6.420 1.044 112 HZ3 LYS 14 HZ3 LYS 14 -7.771 -6.059 1.339 113 H PHE 15 H PHE 15 -5.564 0.145 -0.174 114 HA PHE 15 HA PHE 15 -7.674 0.590 1.719 115 HB2 PHE 15 HB2 PHE 15 -5.252 1.970 0.698 116 HB3 PHE 15 HB3 PHE 15 -6.457 2.993 1.477 117 HD1 PHE 15 HD1 PHE 15 -6.247 -0.505 2.480 118 HD2 PHE 15 HD2 PHE 15 -4.832 3.465 3.302 119 HE1 PHE 15 HE1 PHE 15 -5.446 -1.252 4.705 120 HE2 PHE 15 HE2 PHE 15 -4.029 2.720 5.526 121 HZ PHE 15 HZ PHE 15 -4.336 0.361 6.227 122 H LYS 16 H LYS 16 -6.980 1.717 -1.522 123 HA LYS 16 HA LYS 16 -9.059 3.709 -1.641 124 HB2 LYS 16 HB2 LYS 16 -7.590 2.086 -3.738 125 HB3 LYS 16 HB3 LYS 16 -8.625 3.468 -4.104 126 HG2 LYS 16 HG2 LYS 16 -6.415 3.754 -2.087 127 HG3 LYS 16 HG3 LYS 16 -6.048 3.855 -3.809 128 HD2 LYS 16 HD2 LYS 16 -8.377 5.424 -3.356 129 HD3 LYS 16 HD3 LYS 16 -7.205 5.862 -2.115 130 HE2 LYS 16 HE2 LYS 16 -6.551 5.727 -5.080 131 HE3 LYS 16 HE3 LYS 16 -6.936 7.223 -4.205 132 HZ1 LYS 16 HZ1 LYS 16 -4.580 6.936 -4.150 133 HZ2 LYS 16 HZ2 LYS 16 -4.724 5.328 -3.625 134 HZ3 LYS 16 HZ3 LYS 16 -5.168 6.604 -2.595 135 H GLU 17 H GLU 17 -8.897 0.234 -2.210 136 HA GLU 17 HA GLU 17 -11.742 0.208 -3.078 137 HB2 GLU 17 HB2 GLU 17 -10.203 -1.000 -4.487 138 HB3 GLU 17 HB3 GLU 17 -9.501 -1.822 -3.094 139 HG2 GLU 17 HG2 GLU 17 -12.390 -2.204 -3.227 140 HG3 GLU 17 HG3 GLU 17 -11.584 -2.779 -4.686 141 H ALA 18 H ALA 18 -9.969 -0.015 -0.273 142 HA ALA 18 HA ALA 18 -11.694 -2.028 1.035 143 HB1 ALA 18 HB1 ALA 18 -9.948 -1.581 2.877 144 HB2 ALA 18 HB2 ALA 18 -9.121 -0.583 1.683 145 HB3 ALA 18 HB3 ALA 18 -9.344 -2.307 1.387 146 H PHE 19 H PHE 19 -11.223 1.360 0.733 147 HA PHE 19 HA PHE 19 -13.109 1.857 2.982 148 HB2 PHE 19 HB2 PHE 19 -10.697 3.388 1.998 149 HB3 PHE 19 HB3 PHE 19 -11.843 4.043 3.169 150 HD1 PHE 19 HD1 PHE 19 -9.413 1.304 2.549 151 HD2 PHE 19 HD2 PHE 19 -11.846 3.330 5.448 152 HE1 PHE 19 HE1 PHE 19 -8.262 0.076 4.370 153 HE2 PHE 19 HE2 PHE 19 -10.697 2.104 7.271 154 HZ PHE 19 HZ PHE 19 -8.902 0.478 6.734 155 HN1 NH2 20 HN1 NH2 20 -13.657 4.797 0.327 156 HN2 NH2 20 HN2 NH2 20 -12.366 4.739 1.423 Start of MODEL 37 1 H1 ACE 1 H1 ACE 1 13.281 -1.294 1.299 2 H2 ACE 1 H2 ACE 1 12.803 0.382 1.577 3 H3 ACE 1 H3 ACE 1 14.092 0.011 0.431 4 H ASP 2 H ASP 2 13.245 -1.710 -1.290 5 HA ASP 2 HA ASP 2 11.112 -0.456 -2.749 6 HB2 ASP 2 HB2 ASP 2 13.211 -2.193 -3.246 7 HB3 ASP 2 HB3 ASP 2 11.800 -3.245 -3.371 8 H TRP 3 H TRP 3 11.572 -3.091 -0.541 9 HA TRP 3 HA TRP 3 9.018 -4.345 -0.758 10 HB2 TRP 3 HB2 TRP 3 9.816 -5.591 1.111 11 HB3 TRP 3 HB3 TRP 3 11.307 -5.080 0.312 12 HD1 TRP 3 HD1 TRP 3 11.372 -2.113 1.151 13 HE1 TRP 3 HE1 TRP 3 11.721 -1.381 3.551 14 HE3 TRP 3 HE3 TRP 3 10.190 -6.458 3.545 15 HZ2 TRP 3 HZ2 TRP 3 11.626 -2.508 6.204 16 HZ3 TRP 3 HZ3 TRP 3 10.352 -6.609 6.015 17 HH2 TRP 3 HH2 TRP 3 11.068 -4.642 7.345 18 H PHE 4 H PHE 4 10.008 -1.339 0.487 19 HA PHE 4 HA PHE 4 7.903 -1.104 2.522 20 HB2 PHE 4 HB2 PHE 4 10.374 -0.179 2.468 21 HB3 PHE 4 HB3 PHE 4 9.642 1.127 1.534 22 HD1 PHE 4 HD1 PHE 4 7.240 1.905 2.592 23 HD2 PHE 4 HD2 PHE 4 10.530 0.188 4.757 24 HE1 PHE 4 HE1 PHE 4 6.394 2.926 4.687 25 HE2 PHE 4 HE2 PHE 4 9.682 1.209 6.853 26 HZ PHE 4 HZ PHE 4 7.614 2.578 6.817 27 H LYS 5 H LYS 5 8.915 0.688 -0.393 28 HA LYS 5 HA LYS 5 6.386 2.025 -0.713 29 HB2 LYS 5 HB2 LYS 5 8.697 2.609 -1.656 30 HB3 LYS 5 HB3 LYS 5 8.440 1.315 -2.825 31 HG2 LYS 5 HG2 LYS 5 6.088 2.695 -3.035 32 HG3 LYS 5 HG3 LYS 5 7.225 3.999 -2.696 33 HD2 LYS 5 HD2 LYS 5 7.966 3.912 -4.814 34 HD3 LYS 5 HD3 LYS 5 8.450 2.232 -4.577 35 HE2 LYS 5 HE2 LYS 5 5.538 2.647 -4.958 36 HE3 LYS 5 HE3 LYS 5 6.550 2.974 -6.380 37 HZ1 LYS 5 HZ1 LYS 5 6.696 0.532 -4.687 38 HZ2 LYS 5 HZ2 LYS 5 7.652 0.854 -6.054 39 HZ3 LYS 5 HZ3 LYS 5 5.978 0.614 -6.222 40 H ALA 6 H ALA 6 7.505 -1.182 -1.142 41 HA ALA 6 HA ALA 6 5.695 -1.935 -3.312 42 HB1 ALA 6 HB1 ALA 6 7.612 -3.301 -1.443 43 HB2 ALA 6 HB2 ALA 6 7.760 -3.067 -3.185 44 HB3 ALA 6 HB3 ALA 6 6.598 -4.229 -2.549 45 H PHE 7 H PHE 7 5.866 -2.591 0.202 46 HA PHE 7 HA PHE 7 3.337 -3.996 0.182 47 HB2 PHE 7 HB2 PHE 7 3.800 -4.346 2.449 48 HB3 PHE 7 HB3 PHE 7 5.417 -4.067 1.815 49 HD1 PHE 7 HD1 PHE 7 2.511 -2.109 3.171 50 HD2 PHE 7 HD2 PHE 7 6.777 -2.529 2.945 51 HE1 PHE 7 HE1 PHE 7 2.780 -0.218 4.749 52 HE2 PHE 7 HE2 PHE 7 7.046 -0.635 4.511 53 HZ PHE 7 HZ PHE 7 5.049 0.522 5.418 54 H TYR 8 H TYR 8 4.402 -0.732 0.998 55 HA TYR 8 HA TYR 8 1.911 0.303 1.918 56 HB2 TYR 8 HB2 TYR 8 3.828 1.566 2.414 57 HB3 TYR 8 HB3 TYR 8 4.478 1.392 0.787 58 HD1 TYR 8 HD1 TYR 8 1.221 2.611 2.223 59 HD2 TYR 8 HD2 TYR 8 4.561 3.412 -0.357 60 HE1 TYR 8 HE1 TYR 8 0.197 4.773 1.570 61 HE2 TYR 8 HE2 TYR 8 3.536 5.573 -1.012 62 HH TYR 8 HH TYR 8 0.336 6.538 0.219 63 H ASP 9 H ASP 9 3.239 -0.228 -1.310 64 HA ASP 9 HA ASP 9 1.323 1.433 -2.708 65 HB2 ASP 9 HB2 ASP 9 3.505 -0.436 -3.263 66 HB3 ASP 9 HB3 ASP 9 2.211 -0.512 -4.457 67 H LYS 10 H LYS 10 1.658 -2.109 -2.379 68 HA LYS 10 HA LYS 10 -0.746 -2.917 -3.591 69 HB2 LYS 10 HB2 LYS 10 0.881 -4.533 -2.963 70 HB3 LYS 10 HB3 LYS 10 0.912 -3.967 -1.293 71 HG2 LYS 10 HG2 LYS 10 -1.176 -4.948 -0.794 72 HG3 LYS 10 HG3 LYS 10 -1.611 -5.100 -2.498 73 HD2 LYS 10 HD2 LYS 10 0.023 -6.845 -2.833 74 HD3 LYS 10 HD3 LYS 10 0.693 -6.597 -1.221 75 HE2 LYS 10 HE2 LYS 10 -0.733 -8.498 -0.988 76 HE3 LYS 10 HE3 LYS 10 -1.705 -7.149 -0.367 77 HZ1 LYS 10 HZ1 LYS 10 -2.552 -6.851 -2.670 78 HZ2 LYS 10 HZ2 LYS 10 -3.024 -8.317 -1.954 79 HZ3 LYS 10 HZ3 LYS 10 -1.776 -8.295 -3.107 80 H VAL 11 H VAL 11 -0.260 -2.431 -0.064 81 HA VAL 11 HA VAL 11 -2.987 -2.733 0.663 82 HB VAL 11 HB VAL 11 -2.243 -1.694 2.759 83 HG11 VAL 11 HG11 VAL 11 0.120 -3.241 1.719 84 HG12 VAL 11 HG12 VAL 11 -1.444 -4.029 1.923 85 HG13 VAL 11 HG13 VAL 11 -0.632 -3.310 3.313 86 HG21 VAL 11 HG21 VAL 11 0.147 -0.828 2.824 87 HG22 VAL 11 HG22 VAL 11 -0.999 0.197 1.963 88 HG23 VAL 11 HG23 VAL 11 0.108 -0.833 1.060 89 H ALA 12 H ALA 12 -1.150 0.268 0.012 90 HA ALA 12 HA ALA 12 -3.129 2.164 0.566 91 HB1 ALA 12 HB1 ALA 12 -1.928 3.501 -1.189 92 HB2 ALA 12 HB2 ALA 12 -1.045 2.036 -1.616 93 HB3 ALA 12 HB3 ALA 12 -0.857 2.743 -0.010 94 H GLU 13 H GLU 13 -2.807 0.071 -2.255 95 HA GLU 13 HA GLU 13 -4.912 1.375 -3.754 96 HB2 GLU 13 HB2 GLU 13 -2.973 -0.717 -4.045 97 HB3 GLU 13 HB3 GLU 13 -4.554 -1.328 -4.535 98 HG2 GLU 13 HG2 GLU 13 -4.151 -0.308 -6.515 99 HG3 GLU 13 HG3 GLU 13 -4.498 1.197 -5.663 100 H LYS 14 H LYS 14 -4.681 -1.103 -1.323 101 HA LYS 14 HA LYS 14 -7.414 -2.051 -1.712 102 HB2 LYS 14 HB2 LYS 14 -4.991 -2.813 -0.322 103 HB3 LYS 14 HB3 LYS 14 -6.392 -2.931 0.741 104 HG2 LYS 14 HG2 LYS 14 -6.239 -5.048 -0.343 105 HG3 LYS 14 HG3 LYS 14 -7.548 -4.192 -1.161 106 HD2 LYS 14 HD2 LYS 14 -5.691 -3.373 -2.789 107 HD3 LYS 14 HD3 LYS 14 -4.741 -4.704 -2.126 108 HE2 LYS 14 HE2 LYS 14 -7.550 -5.141 -3.164 109 HE3 LYS 14 HE3 LYS 14 -6.130 -5.248 -4.223 110 HZ1 LYS 14 HZ1 LYS 14 -5.636 -6.575 -1.767 111 HZ2 LYS 14 HZ2 LYS 14 -5.591 -7.202 -3.345 112 HZ3 LYS 14 HZ3 LYS 14 -7.048 -7.193 -2.474 113 H PHE 15 H PHE 15 -5.759 0.373 0.102 114 HA PHE 15 HA PHE 15 -7.879 0.647 2.092 115 HB2 PHE 15 HB2 PHE 15 -5.199 1.733 1.514 116 HB3 PHE 15 HB3 PHE 15 -6.305 2.870 2.284 117 HD1 PHE 15 HD1 PHE 15 -5.620 -0.813 2.588 118 HD2 PHE 15 HD2 PHE 15 -6.059 2.960 4.595 119 HE1 PHE 15 HE1 PHE 15 -5.248 -1.930 4.770 120 HE2 PHE 15 HE2 PHE 15 -5.687 1.842 6.776 121 HZ PHE 15 HZ PHE 15 -5.282 -0.603 6.864 122 H LYS 16 H LYS 16 -6.905 2.025 -0.948 123 HA LYS 16 HA LYS 16 -8.835 4.232 -0.748 124 HB2 LYS 16 HB2 LYS 16 -6.501 4.247 -1.836 125 HB3 LYS 16 HB3 LYS 16 -7.250 3.347 -3.155 126 HG2 LYS 16 HG2 LYS 16 -8.082 5.255 -4.008 127 HG3 LYS 16 HG3 LYS 16 -8.934 5.570 -2.497 128 HD2 LYS 16 HD2 LYS 16 -6.568 6.339 -1.648 129 HD3 LYS 16 HD3 LYS 16 -6.224 6.519 -3.369 130 HE2 LYS 16 HE2 LYS 16 -8.825 7.650 -2.733 131 HE3 LYS 16 HE3 LYS 16 -7.549 8.389 -1.745 132 HZ1 LYS 16 HZ1 LYS 16 -8.013 9.098 -4.264 133 HZ2 LYS 16 HZ2 LYS 16 -6.881 7.857 -4.524 134 HZ3 LYS 16 HZ3 LYS 16 -6.479 9.189 -3.548 135 H GLU 17 H GLU 17 -8.605 1.009 -1.968 136 HA GLU 17 HA GLU 17 -11.081 1.343 -3.553 137 HB2 GLU 17 HB2 GLU 17 -9.092 0.295 -4.600 138 HB3 GLU 17 HB3 GLU 17 -9.107 -0.943 -3.343 139 HG2 GLU 17 HG2 GLU 17 -11.437 -1.553 -4.059 140 HG3 GLU 17 HG3 GLU 17 -11.268 -0.424 -5.405 141 H ALA 18 H ALA 18 -9.660 -0.809 -1.120 142 HA ALA 18 HA ALA 18 -12.265 -1.971 -0.479 143 HB1 ALA 18 HB1 ALA 18 -9.562 -2.675 -0.333 144 HB2 ALA 18 HB2 ALA 18 -10.915 -3.611 0.303 145 HB3 ALA 18 HB3 ALA 18 -10.057 -2.479 1.347 146 H PHE 19 H PHE 19 -10.345 0.701 0.519 147 HA PHE 19 HA PHE 19 -10.344 1.990 2.549 148 HB2 PHE 19 HB2 PHE 19 -12.767 2.875 2.747 149 HB3 PHE 19 HB3 PHE 19 -11.957 3.071 1.199 150 HD1 PHE 19 HD1 PHE 19 -14.248 0.783 3.069 151 HD2 PHE 19 HD2 PHE 19 -12.884 2.171 -0.759 152 HE1 PHE 19 HE1 PHE 19 -16.053 -0.504 1.959 153 HE2 PHE 19 HE2 PHE 19 -14.688 0.883 -1.869 154 HZ PHE 19 HZ PHE 19 -16.273 -0.453 -0.510 155 HN1 NH2 20 HN1 NH2 20 -12.651 0.728 5.334 156 HN2 NH2 20 HN2 NH2 20 -12.727 2.127 4.381 Start of MODEL 38 1 H1 ACE 1 H1 ACE 1 13.100 -1.809 1.498 2 H2 ACE 1 H2 ACE 1 14.310 -1.026 0.481 3 H3 ACE 1 H3 ACE 1 13.912 -2.725 0.227 4 H ASP 2 H ASP 2 13.262 -2.391 -1.944 5 HA ASP 2 HA ASP 2 11.299 -0.439 -2.721 6 HB2 ASP 2 HB2 ASP 2 11.176 -1.918 -4.748 7 HB3 ASP 2 HB3 ASP 2 12.842 -1.536 -4.312 8 H TRP 3 H TRP 3 11.395 -3.675 -1.452 9 HA TRP 3 HA TRP 3 8.650 -4.382 -1.718 10 HB2 TRP 3 HB2 TRP 3 9.304 -6.232 -0.396 11 HB3 TRP 3 HB3 TRP 3 10.830 -5.738 -1.138 12 HD1 TRP 3 HD1 TRP 3 11.676 -3.350 0.466 13 HE1 TRP 3 HE1 TRP 3 12.177 -3.420 2.950 14 HE3 TRP 3 HE3 TRP 3 9.271 -7.673 1.697 15 HZ2 TRP 3 HZ2 TRP 3 11.704 -5.144 5.218 16 HZ3 TRP 3 HZ3 TRP 3 9.329 -8.520 4.024 17 HH2 TRP 3 HH2 TRP 3 10.541 -7.262 5.787 18 H PHE 4 H PHE 4 10.355 -2.187 0.320 19 HA PHE 4 HA PHE 4 8.533 -2.165 2.579 20 HB2 PHE 4 HB2 PHE 4 11.100 -1.298 1.937 21 HB3 PHE 4 HB3 PHE 4 10.180 0.197 2.105 22 HD1 PHE 4 HD1 PHE 4 10.067 -3.132 3.832 23 HD2 PHE 4 HD2 PHE 4 10.482 1.125 4.221 24 HE1 PHE 4 HE1 PHE 4 10.153 -3.367 6.300 25 HE2 PHE 4 HE2 PHE 4 10.566 0.889 6.689 26 HZ PHE 4 HZ PHE 4 10.402 -1.356 7.727 27 H LYS 5 H LYS 5 9.415 0.280 0.165 28 HA LYS 5 HA LYS 5 6.985 1.797 0.541 29 HB2 LYS 5 HB2 LYS 5 9.338 1.744 -1.267 30 HB3 LYS 5 HB3 LYS 5 7.890 2.530 -1.896 31 HG2 LYS 5 HG2 LYS 5 8.415 4.352 -0.682 32 HG3 LYS 5 HG3 LYS 5 8.134 3.396 0.774 33 HD2 LYS 5 HD2 LYS 5 10.355 4.205 0.999 34 HD3 LYS 5 HD3 LYS 5 10.533 2.530 0.473 35 HE2 LYS 5 HE2 LYS 5 11.836 3.357 -1.200 36 HE3 LYS 5 HE3 LYS 5 10.329 3.959 -1.920 37 HZ1 LYS 5 HZ1 LYS 5 12.208 5.625 -1.296 38 HZ2 LYS 5 HZ2 LYS 5 11.582 5.458 0.276 39 HZ3 LYS 5 HZ3 LYS 5 10.589 6.024 -0.982 40 H ALA 6 H ALA 6 7.760 -1.159 -0.964 41 HA ALA 6 HA ALA 6 5.725 -1.076 -3.055 42 HB1 ALA 6 HB1 ALA 6 6.282 -3.619 -2.903 43 HB2 ALA 6 HB2 ALA 6 7.523 -3.083 -1.778 44 HB3 ALA 6 HB3 ALA 6 7.543 -2.505 -3.440 45 H PHE 7 H PHE 7 5.878 -1.738 0.343 46 HA PHE 7 HA PHE 7 3.400 -3.276 0.456 47 HB2 PHE 7 HB2 PHE 7 5.345 -2.072 2.408 48 HB3 PHE 7 HB3 PHE 7 3.808 -2.713 2.974 49 HD1 PHE 7 HD1 PHE 7 3.652 -4.980 0.840 50 HD2 PHE 7 HD2 PHE 7 6.749 -3.690 3.526 51 HE1 PHE 7 HE1 PHE 7 4.599 -7.260 0.838 52 HE2 PHE 7 HE2 PHE 7 7.694 -5.979 3.525 53 HZ PHE 7 HZ PHE 7 6.625 -7.765 2.179 54 H TYR 8 H TYR 8 4.448 -0.051 1.561 55 HA TYR 8 HA TYR 8 1.911 0.936 2.350 56 HB2 TYR 8 HB2 TYR 8 3.936 2.096 2.914 57 HB3 TYR 8 HB3 TYR 8 4.421 2.204 1.222 58 HD1 TYR 8 HD1 TYR 8 1.787 3.324 3.629 59 HD2 TYR 8 HD2 TYR 8 3.799 4.051 -0.097 60 HE1 TYR 8 HE1 TYR 8 0.630 5.507 3.430 61 HE2 TYR 8 HE2 TYR 8 2.639 6.233 -0.295 62 HH TYR 8 HH TYR 8 1.093 7.725 2.246 63 H ASP 9 H ASP 9 3.371 0.567 -0.828 64 HA ASP 9 HA ASP 9 1.456 2.232 -2.233 65 HB2 ASP 9 HB2 ASP 9 3.594 0.243 -2.909 66 HB3 ASP 9 HB3 ASP 9 2.496 0.797 -4.173 67 H LYS 10 H LYS 10 1.947 -1.310 -2.101 68 HA LYS 10 HA LYS 10 -0.321 -2.158 -3.506 69 HB2 LYS 10 HB2 LYS 10 1.546 -3.181 -1.491 70 HB3 LYS 10 HB3 LYS 10 -0.033 -3.965 -1.434 71 HG2 LYS 10 HG2 LYS 10 0.353 -5.084 -3.357 72 HG3 LYS 10 HG3 LYS 10 0.906 -3.621 -4.174 73 HD2 LYS 10 HD2 LYS 10 3.076 -4.168 -3.873 74 HD3 LYS 10 HD3 LYS 10 2.816 -4.541 -2.169 75 HE2 LYS 10 HE2 LYS 10 2.352 -6.787 -2.589 76 HE3 LYS 10 HE3 LYS 10 1.810 -6.468 -4.249 77 HZ1 LYS 10 HZ1 LYS 10 3.942 -7.323 -4.529 78 HZ2 LYS 10 HZ2 LYS 10 4.568 -6.496 -3.184 79 HZ3 LYS 10 HZ3 LYS 10 4.190 -5.646 -4.606 80 H VAL 11 H VAL 11 -0.061 -1.712 0.040 81 HA VAL 11 HA VAL 11 -2.757 -2.200 0.689 82 HB VAL 11 HB VAL 11 -2.197 -0.820 2.711 83 HG11 VAL 11 HG11 VAL 11 -0.687 -2.388 3.552 84 HG12 VAL 11 HG12 VAL 11 0.219 -2.475 2.040 85 HG13 VAL 11 HG13 VAL 11 -1.359 -3.253 2.168 86 HG21 VAL 11 HG21 VAL 11 0.345 -0.125 2.657 87 HG22 VAL 11 HG22 VAL 11 -0.870 0.955 1.976 88 HG23 VAL 11 HG23 VAL 11 0.091 -0.072 0.912 89 H ALA 12 H ALA 12 -1.222 0.950 -0.128 90 HA ALA 12 HA ALA 12 -3.440 2.632 0.201 91 HB1 ALA 12 HB1 ALA 12 -1.104 2.531 -1.665 92 HB2 ALA 12 HB2 ALA 12 -1.447 3.680 -0.370 93 HB3 ALA 12 HB3 ALA 12 -2.331 3.777 -1.894 94 H GLU 13 H GLU 13 -2.763 0.380 -2.449 95 HA GLU 13 HA GLU 13 -4.956 1.249 -4.115 96 HB2 GLU 13 HB2 GLU 13 -2.914 -0.837 -4.005 97 HB3 GLU 13 HB3 GLU 13 -4.441 -1.427 -4.660 98 HG2 GLU 13 HG2 GLU 13 -4.462 0.268 -6.360 99 HG3 GLU 13 HG3 GLU 13 -3.108 1.116 -5.614 100 H LYS 14 H LYS 14 -4.566 -0.915 -1.401 101 HA LYS 14 HA LYS 14 -7.232 -2.063 -1.683 102 HB2 LYS 14 HB2 LYS 14 -5.483 -3.503 -0.903 103 HB3 LYS 14 HB3 LYS 14 -4.921 -2.297 0.254 104 HG2 LYS 14 HG2 LYS 14 -6.909 -2.567 1.599 105 HG3 LYS 14 HG3 LYS 14 -7.647 -3.610 0.384 106 HD2 LYS 14 HD2 LYS 14 -4.985 -4.351 1.566 107 HD3 LYS 14 HD3 LYS 14 -6.468 -4.705 2.454 108 HE2 LYS 14 HE2 LYS 14 -7.048 -6.389 1.030 109 HE3 LYS 14 HE3 LYS 14 -6.567 -5.459 -0.404 110 HZ1 LYS 14 HZ1 LYS 14 -4.205 -5.776 0.526 111 HZ2 LYS 14 HZ2 LYS 14 -4.935 -7.080 -0.282 112 HZ3 LYS 14 HZ3 LYS 14 -4.878 -7.054 1.417 113 H PHE 15 H PHE 15 -5.724 0.652 -0.221 114 HA PHE 15 HA PHE 15 -7.662 0.992 1.904 115 HB2 PHE 15 HB2 PHE 15 -5.609 2.734 0.533 116 HB3 PHE 15 HB3 PHE 15 -6.623 3.341 1.839 117 HD1 PHE 15 HD1 PHE 15 -5.958 -0.159 2.191 118 HD2 PHE 15 HD2 PHE 15 -4.275 3.733 2.891 119 HE1 PHE 15 HE1 PHE 15 -4.397 -1.134 3.852 120 HE2 PHE 15 HE2 PHE 15 -2.716 2.760 4.555 121 HZ PHE 15 HZ PHE 15 -2.774 0.325 5.035 122 H LYS 16 H LYS 16 -7.202 2.059 -1.400 123 HA LYS 16 HA LYS 16 -9.548 3.789 -1.427 124 HB2 LYS 16 HB2 LYS 16 -7.618 4.223 -2.856 125 HB3 LYS 16 HB3 LYS 16 -7.750 2.617 -3.572 126 HG2 LYS 16 HG2 LYS 16 -9.146 3.456 -5.122 127 HG3 LYS 16 HG3 LYS 16 -10.295 3.845 -3.841 128 HD2 LYS 16 HD2 LYS 16 -8.084 5.607 -4.928 129 HD3 LYS 16 HD3 LYS 16 -9.822 5.901 -4.994 130 HE2 LYS 16 HE2 LYS 16 -9.685 6.988 -3.013 131 HE3 LYS 16 HE3 LYS 16 -9.116 5.490 -2.249 132 HZ1 LYS 16 HZ1 LYS 16 -7.265 7.037 -3.926 133 HZ2 LYS 16 HZ2 LYS 16 -6.929 6.015 -2.612 134 HZ3 LYS 16 HZ3 LYS 16 -7.563 7.569 -2.344 135 H GLU 17 H GLU 17 -8.799 0.442 -2.034 136 HA GLU 17 HA GLU 17 -11.401 -0.065 -3.340 137 HB2 GLU 17 HB2 GLU 17 -9.417 -1.151 -4.223 138 HB3 GLU 17 HB3 GLU 17 -8.993 -1.758 -2.623 139 HG2 GLU 17 HG2 GLU 17 -10.041 -3.638 -3.443 140 HG3 GLU 17 HG3 GLU 17 -11.453 -2.799 -2.797 141 H ALA 18 H ALA 18 -9.594 -1.508 -0.628 142 HA ALA 18 HA ALA 18 -11.662 -2.890 0.643 143 HB1 ALA 18 HB1 ALA 18 -9.554 -1.292 2.108 144 HB2 ALA 18 HB2 ALA 18 -9.120 -2.681 1.113 145 HB3 ALA 18 HB3 ALA 18 -10.180 -2.892 2.506 146 H PHE 19 H PHE 19 -11.046 0.584 0.562 147 HA PHE 19 HA PHE 19 -13.520 0.981 2.161 148 HB2 PHE 19 HB2 PHE 19 -10.799 1.730 2.715 149 HB3 PHE 19 HB3 PHE 19 -11.802 3.174 2.573 150 HD1 PHE 19 HD1 PHE 19 -14.357 2.542 3.599 151 HD2 PHE 19 HD2 PHE 19 -10.545 1.088 4.941 152 HE1 PHE 19 HE1 PHE 19 -15.319 2.094 5.841 153 HE2 PHE 19 HE2 PHE 19 -11.504 0.639 7.180 154 HZ PHE 19 HZ PHE 19 -13.892 1.141 7.632 155 HN1 NH2 20 HN1 NH2 20 -13.949 4.129 0.210 156 HN2 NH2 20 HN2 NH2 20 -13.859 3.712 1.854 Start of MODEL 39 1 H1 ACE 1 H1 ACE 1 13.906 -1.435 0.222 2 H2 ACE 1 H2 ACE 1 12.902 -0.409 1.246 3 H3 ACE 1 H3 ACE 1 14.070 0.321 0.145 4 H ASP 2 H ASP 2 13.285 -1.773 -1.897 5 HA ASP 2 HA ASP 2 11.155 -0.259 -3.165 6 HB2 ASP 2 HB2 ASP 2 11.433 -2.049 -4.896 7 HB3 ASP 2 HB3 ASP 2 12.988 -1.356 -4.435 8 H TRP 3 H TRP 3 11.698 -3.142 -1.329 9 HA TRP 3 HA TRP 3 9.111 -4.345 -1.534 10 HB2 TRP 3 HB2 TRP 3 10.015 -5.611 0.441 11 HB3 TRP 3 HB3 TRP 3 11.194 -5.509 -0.877 12 HD1 TRP 3 HD1 TRP 3 10.179 -3.416 2.188 13 HE1 TRP 3 HE1 TRP 3 12.243 -2.288 3.124 14 HE3 TRP 3 HE3 TRP 3 13.690 -5.207 -1.052 15 HZ2 TRP 3 HZ2 TRP 3 15.089 -2.215 2.664 16 HZ3 TRP 3 HZ3 TRP 3 16.079 -4.609 -0.764 17 HH2 TRP 3 HH2 TRP 3 16.782 -3.118 1.088 18 H PHE 4 H PHE 4 10.471 -1.696 0.228 19 HA PHE 4 HA PHE 4 8.600 -1.660 2.444 20 HB2 PHE 4 HB2 PHE 4 10.575 -0.620 3.015 21 HB3 PHE 4 HB3 PHE 4 10.899 -0.123 1.358 22 HD1 PHE 4 HD1 PHE 4 9.039 0.710 4.455 23 HD2 PHE 4 HD2 PHE 4 10.154 2.006 0.514 24 HE1 PHE 4 HE1 PHE 4 8.233 2.995 4.979 25 HE2 PHE 4 HE2 PHE 4 9.348 4.292 1.038 26 HZ PHE 4 HZ PHE 4 8.387 4.787 3.270 27 H LYS 5 H LYS 5 9.190 0.521 -0.299 28 HA LYS 5 HA LYS 5 6.630 1.838 -0.081 29 HB2 LYS 5 HB2 LYS 5 8.501 2.934 -1.155 30 HB3 LYS 5 HB3 LYS 5 8.743 1.567 -2.243 31 HG2 LYS 5 HG2 LYS 5 7.199 2.338 -3.697 32 HG3 LYS 5 HG3 LYS 5 6.026 2.612 -2.407 33 HD2 LYS 5 HD2 LYS 5 6.488 4.821 -2.334 34 HD3 LYS 5 HD3 LYS 5 8.226 4.523 -2.296 35 HE2 LYS 5 HE2 LYS 5 6.927 3.986 -4.909 36 HE3 LYS 5 HE3 LYS 5 6.972 5.691 -4.415 37 HZ1 LYS 5 HZ1 LYS 5 9.345 3.969 -4.084 38 HZ2 LYS 5 HZ2 LYS 5 9.262 5.662 -4.194 39 HZ3 LYS 5 HZ3 LYS 5 9.031 4.705 -5.579 40 H ALA 6 H ALA 6 7.667 -1.233 -1.127 41 HA ALA 6 HA ALA 6 5.685 -1.659 -3.225 42 HB1 ALA 6 HB1 ALA 6 7.743 -3.195 -1.724 43 HB2 ALA 6 HB2 ALA 6 7.619 -2.910 -3.456 44 HB3 ALA 6 HB3 ALA 6 6.558 -4.085 -2.674 45 H PHE 7 H PHE 7 5.967 -2.469 0.229 46 HA PHE 7 HA PHE 7 3.448 -3.945 0.195 47 HB2 PHE 7 HB2 PHE 7 4.055 -4.556 2.385 48 HB3 PHE 7 HB3 PHE 7 5.616 -4.322 1.604 49 HD1 PHE 7 HD1 PHE 7 3.043 -2.540 3.644 50 HD2 PHE 7 HD2 PHE 7 7.168 -2.782 2.489 51 HE1 PHE 7 HE1 PHE 7 3.609 -0.814 5.329 52 HE2 PHE 7 HE2 PHE 7 7.738 -1.049 4.170 53 HZ PHE 7 HZ PHE 7 5.959 -0.066 5.591 54 H TYR 8 H TYR 8 4.632 -0.841 1.483 55 HA TYR 8 HA TYR 8 2.153 -0.029 2.666 56 HB2 TYR 8 HB2 TYR 8 4.554 0.852 2.966 57 HB3 TYR 8 HB3 TYR 8 4.270 1.771 1.488 58 HD1 TYR 8 HD1 TYR 8 2.433 3.463 1.399 59 HD2 TYR 8 HD2 TYR 8 3.526 1.474 5.047 60 HE1 TYR 8 HE1 TYR 8 1.214 5.185 2.703 61 HE2 TYR 8 HE2 TYR 8 2.308 3.197 6.350 62 HH TYR 8 HH TYR 8 0.420 5.730 4.734 63 H ASP 9 H ASP 9 3.424 0.042 -0.599 64 HA ASP 9 HA ASP 9 1.480 1.934 -1.641 65 HB2 ASP 9 HB2 ASP 9 3.629 1.659 -2.708 66 HB3 ASP 9 HB3 ASP 9 3.391 -0.084 -2.850 67 H LYS 10 H LYS 10 1.900 -1.609 -1.835 68 HA LYS 10 HA LYS 10 -0.413 -2.257 -3.311 69 HB2 LYS 10 HB2 LYS 10 1.648 -3.525 -1.916 70 HB3 LYS 10 HB3 LYS 10 0.168 -4.124 -1.168 71 HG2 LYS 10 HG2 LYS 10 -0.546 -4.265 -3.774 72 HG3 LYS 10 HG3 LYS 10 1.191 -4.532 -3.923 73 HD2 LYS 10 HD2 LYS 10 1.114 -6.411 -2.428 74 HD3 LYS 10 HD3 LYS 10 -0.549 -6.050 -1.966 75 HE2 LYS 10 HE2 LYS 10 -1.417 -6.774 -4.037 76 HE3 LYS 10 HE3 LYS 10 0.155 -6.626 -4.848 77 HZ1 LYS 10 HZ1 LYS 10 -0.746 -8.932 -3.899 78 HZ2 LYS 10 HZ2 LYS 10 0.046 -8.358 -2.509 79 HZ3 LYS 10 HZ3 LYS 10 0.906 -8.550 -3.962 80 H VAL 11 H VAL 11 -0.066 -2.279 0.264 81 HA VAL 11 HA VAL 11 -2.750 -2.815 0.919 82 HB VAL 11 HB VAL 11 -2.133 -1.667 3.067 83 HG11 VAL 11 HG11 VAL 11 -1.064 -3.582 3.573 84 HG12 VAL 11 HG12 VAL 11 0.350 -3.082 2.646 85 HG13 VAL 11 HG13 VAL 11 -0.971 -3.936 1.848 86 HG21 VAL 11 HG21 VAL 11 0.144 -0.758 1.317 87 HG22 VAL 11 HG22 VAL 11 0.386 -0.948 3.053 88 HG23 VAL 11 HG23 VAL 11 -0.825 0.182 2.450 89 H ALA 12 H ALA 12 -1.200 0.383 0.432 90 HA ALA 12 HA ALA 12 -3.458 1.995 0.979 91 HB1 ALA 12 HB1 ALA 12 -2.228 3.570 -0.627 92 HB2 ALA 12 HB2 ALA 12 -1.067 2.256 -0.832 93 HB3 ALA 12 HB3 ALA 12 -1.312 2.978 0.759 94 H GLU 13 H GLU 13 -2.665 0.087 -1.855 95 HA GLU 13 HA GLU 13 -4.649 1.340 -3.555 96 HB2 GLU 13 HB2 GLU 13 -3.149 -1.290 -3.651 97 HB3 GLU 13 HB3 GLU 13 -4.146 -0.681 -4.972 98 HG2 GLU 13 HG2 GLU 13 -2.417 1.435 -4.193 99 HG3 GLU 13 HG3 GLU 13 -1.425 -0.017 -4.338 100 H LYS 14 H LYS 14 -4.562 -1.243 -1.220 101 HA LYS 14 HA LYS 14 -7.125 -2.365 -1.958 102 HB2 LYS 14 HB2 LYS 14 -4.882 -2.968 -0.308 103 HB3 LYS 14 HB3 LYS 14 -6.312 -2.945 0.722 104 HG2 LYS 14 HG2 LYS 14 -6.432 -5.125 -0.024 105 HG3 LYS 14 HG3 LYS 14 -7.343 -4.333 -1.309 106 HD2 LYS 14 HD2 LYS 14 -4.734 -4.062 -2.173 107 HD3 LYS 14 HD3 LYS 14 -4.727 -5.658 -1.421 108 HE2 LYS 14 HE2 LYS 14 -6.574 -6.397 -2.810 109 HE3 LYS 14 HE3 LYS 14 -6.789 -4.761 -3.465 110 HZ1 LYS 14 HZ1 LYS 14 -4.099 -5.856 -3.595 111 HZ2 LYS 14 HZ2 LYS 14 -4.944 -4.916 -4.731 112 HZ3 LYS 14 HZ3 LYS 14 -5.236 -6.587 -4.620 113 H PHE 15 H PHE 15 -5.826 0.051 0.213 114 HA PHE 15 HA PHE 15 -8.246 0.410 1.758 115 HB2 PHE 15 HB2 PHE 15 -5.565 1.572 1.474 116 HB3 PHE 15 HB3 PHE 15 -6.802 2.747 1.923 117 HD1 PHE 15 HD1 PHE 15 -5.765 -0.760 2.795 118 HD2 PHE 15 HD2 PHE 15 -7.255 3.021 4.188 119 HE1 PHE 15 HE1 PHE 15 -5.720 -1.602 5.127 120 HE2 PHE 15 HE2 PHE 15 -7.209 2.178 6.520 121 HZ PHE 15 HZ PHE 15 -6.441 -0.132 6.989 122 H LYS 16 H LYS 16 -6.926 1.651 -1.215 123 HA LYS 16 HA LYS 16 -8.754 3.865 -1.524 124 HB2 LYS 16 HB2 LYS 16 -6.588 2.547 -2.912 125 HB3 LYS 16 HB3 LYS 16 -7.893 2.939 -4.034 126 HG2 LYS 16 HG2 LYS 16 -7.001 5.005 -2.050 127 HG3 LYS 16 HG3 LYS 16 -6.037 4.735 -3.503 128 HD2 LYS 16 HD2 LYS 16 -8.638 4.810 -4.470 129 HD3 LYS 16 HD3 LYS 16 -8.633 6.053 -3.218 130 HE2 LYS 16 HE2 LYS 16 -7.589 7.431 -4.684 131 HE3 LYS 16 HE3 LYS 16 -6.189 6.340 -4.640 132 HZ1 LYS 16 HZ1 LYS 16 -7.517 6.726 -6.858 133 HZ2 LYS 16 HZ2 LYS 16 -8.532 5.533 -6.201 134 HZ3 LYS 16 HZ3 LYS 16 -6.888 5.200 -6.471 135 H GLU 17 H GLU 17 -8.783 0.440 -2.324 136 HA GLU 17 HA GLU 17 -11.408 0.720 -3.678 137 HB2 GLU 17 HB2 GLU 17 -10.906 -1.450 -4.578 138 HB3 GLU 17 HB3 GLU 17 -9.402 -0.531 -4.641 139 HG2 GLU 17 HG2 GLU 17 -8.896 -1.540 -2.325 140 HG3 GLU 17 HG3 GLU 17 -10.198 -2.678 -2.674 141 H ALA 18 H ALA 18 -10.045 -0.080 -0.678 142 HA ALA 18 HA ALA 18 -12.172 -1.933 0.153 143 HB1 ALA 18 HB1 ALA 18 -10.793 -1.842 2.292 144 HB2 ALA 18 HB2 ALA 18 -9.718 -0.721 1.456 145 HB3 ALA 18 HB3 ALA 18 -9.902 -2.372 0.865 146 H PHE 19 H PHE 19 -11.393 1.434 0.290 147 HA PHE 19 HA PHE 19 -13.642 1.897 2.183 148 HB2 PHE 19 HB2 PHE 19 -10.870 2.835 2.035 149 HB3 PHE 19 HB3 PHE 19 -12.045 4.118 2.319 150 HD1 PHE 19 HD1 PHE 19 -14.066 3.166 3.986 151 HD2 PHE 19 HD2 PHE 19 -9.930 2.003 3.992 152 HE1 PHE 19 HE1 PHE 19 -14.265 2.466 6.358 153 HE2 PHE 19 HE2 PHE 19 -10.130 1.304 6.363 154 HZ PHE 19 HZ PHE 19 -12.297 1.537 7.546 155 HN1 NH2 20 HN1 NH2 20 -14.790 3.345 -1.002 156 HN2 NH2 20 HN2 NH2 20 -14.655 1.819 -0.273 Start of MODEL 40 1 H1 ACE 1 H1 ACE 1 13.237 0.224 1.299 2 H2 ACE 1 H2 ACE 1 14.409 -0.154 0.036 3 H3 ACE 1 H3 ACE 1 13.561 -1.457 0.870 4 H ASP 2 H ASP 2 13.435 -1.428 -1.855 5 HA ASP 2 HA ASP 2 11.164 -0.013 -2.908 6 HB2 ASP 2 HB2 ASP 2 12.606 -2.564 -3.720 7 HB3 ASP 2 HB3 ASP 2 11.424 -1.726 -4.727 8 H TRP 3 H TRP 3 11.863 -3.000 -1.281 9 HA TRP 3 HA TRP 3 9.310 -4.258 -1.500 10 HB2 TRP 3 HB2 TRP 3 10.304 -5.833 -0.030 11 HB3 TRP 3 HB3 TRP 3 11.713 -5.106 -0.810 12 HD1 TRP 3 HD1 TRP 3 11.917 -2.422 0.605 13 HE1 TRP 3 HE1 TRP 3 12.392 -2.184 3.083 14 HE3 TRP 3 HE3 TRP 3 10.707 -7.126 2.174 15 HZ2 TRP 3 HZ2 TRP 3 12.393 -3.800 5.463 16 HZ3 TRP 3 HZ3 TRP 3 10.984 -7.756 4.556 17 HH2 TRP 3 HH2 TRP 3 11.824 -6.100 6.200 18 H PHE 4 H PHE 4 10.472 -1.572 0.283 19 HA PHE 4 HA PHE 4 8.655 -1.769 2.550 20 HB2 PHE 4 HB2 PHE 4 11.064 -0.632 2.100 21 HB3 PHE 4 HB3 PHE 4 10.021 0.757 1.801 22 HD1 PHE 4 HD1 PHE 4 10.662 -1.964 4.287 23 HD2 PHE 4 HD2 PHE 4 9.164 2.001 3.598 24 HE1 PHE 4 HE1 PHE 4 10.398 -1.638 6.732 25 HE2 PHE 4 HE2 PHE 4 8.898 2.326 6.042 26 HZ PHE 4 HZ PHE 4 9.515 0.506 7.608 27 H LYS 5 H LYS 5 9.134 0.599 -0.062 28 HA LYS 5 HA LYS 5 6.485 1.717 0.234 29 HB2 LYS 5 HB2 LYS 5 8.676 2.698 -0.779 30 HB3 LYS 5 HB3 LYS 5 8.210 1.821 -2.236 31 HG2 LYS 5 HG2 LYS 5 7.343 4.083 -2.396 32 HG3 LYS 5 HG3 LYS 5 5.986 2.982 -2.151 33 HD2 LYS 5 HD2 LYS 5 5.440 4.497 -0.518 34 HD3 LYS 5 HD3 LYS 5 6.579 3.539 0.428 35 HE2 LYS 5 HE2 LYS 5 8.338 5.108 0.113 36 HE3 LYS 5 HE3 LYS 5 7.483 5.914 -1.218 37 HZ1 LYS 5 HZ1 LYS 5 5.937 6.832 0.206 38 HZ2 LYS 5 HZ2 LYS 5 7.346 6.920 1.151 39 HZ3 LYS 5 HZ3 LYS 5 6.208 5.688 1.428 40 H ALA 6 H ALA 6 7.719 -1.188 -0.976 41 HA ALA 6 HA ALA 6 5.865 -1.613 -3.175 42 HB1 ALA 6 HB1 ALA 6 7.822 -2.840 -3.340 43 HB2 ALA 6 HB2 ALA 6 6.771 -4.038 -2.584 44 HB3 ALA 6 HB3 ALA 6 7.902 -3.109 -1.603 45 H PHE 7 H PHE 7 6.090 -2.711 0.217 46 HA PHE 7 HA PHE 7 3.547 -4.108 0.098 47 HB2 PHE 7 HB2 PHE 7 4.027 -4.635 2.370 48 HB3 PHE 7 HB3 PHE 7 5.604 -4.540 1.599 49 HD1 PHE 7 HD1 PHE 7 3.142 -2.360 3.406 50 HD2 PHE 7 HD2 PHE 7 7.272 -3.219 2.609 51 HE1 PHE 7 HE1 PHE 7 3.816 -0.642 5.059 52 HE2 PHE 7 HE2 PHE 7 7.943 -1.496 4.252 53 HZ PHE 7 HZ PHE 7 6.219 -0.208 5.479 54 H TYR 8 H TYR 8 4.688 -0.976 1.252 55 HA TYR 8 HA TYR 8 2.233 -0.084 2.427 56 HB2 TYR 8 HB2 TYR 8 4.483 0.839 2.869 57 HB3 TYR 8 HB3 TYR 8 4.566 1.419 1.205 58 HD1 TYR 8 HD1 TYR 8 2.535 1.678 4.333 59 HD2 TYR 8 HD2 TYR 8 3.660 3.510 0.614 60 HE1 TYR 8 HE1 TYR 8 1.334 3.747 4.988 61 HE2 TYR 8 HE2 TYR 8 2.460 5.579 1.270 62 HH TYR 8 HH TYR 8 1.145 5.990 4.498 63 H ASP 9 H ASP 9 3.454 -0.201 -0.848 64 HA ASP 9 HA ASP 9 1.592 1.712 -1.972 65 HB2 ASP 9 HB2 ASP 9 3.646 -0.229 -2.857 66 HB3 ASP 9 HB3 ASP 9 2.414 0.190 -4.045 67 H LYS 10 H LYS 10 1.866 -1.828 -2.393 68 HA LYS 10 HA LYS 10 -0.574 -2.356 -3.624 69 HB2 LYS 10 HB2 LYS 10 1.488 -3.735 -2.247 70 HB3 LYS 10 HB3 LYS 10 -0.049 -4.338 -1.623 71 HG2 LYS 10 HG2 LYS 10 -0.363 -5.529 -3.504 72 HG3 LYS 10 HG3 LYS 10 -0.273 -4.054 -4.465 73 HD2 LYS 10 HD2 LYS 10 1.708 -4.729 -5.285 74 HD3 LYS 10 HD3 LYS 10 2.378 -4.683 -3.654 75 HE2 LYS 10 HE2 LYS 10 2.633 -6.938 -4.680 76 HE3 LYS 10 HE3 LYS 10 1.567 -7.000 -3.263 77 HZ1 LYS 10 HZ1 LYS 10 0.147 -6.278 -5.635 78 HZ2 LYS 10 HZ2 LYS 10 -0.171 -7.528 -4.529 79 HZ3 LYS 10 HZ3 LYS 10 0.912 -7.781 -5.813 80 H VAL 11 H VAL 11 -0.001 -2.263 -0.070 81 HA VAL 11 HA VAL 11 -2.654 -2.781 0.754 82 HB VAL 11 HB VAL 11 -1.930 -1.564 2.820 83 HG11 VAL 11 HG11 VAL 11 -0.428 -3.702 1.451 84 HG12 VAL 11 HG12 VAL 11 -1.087 -3.658 3.088 85 HG13 VAL 11 HG13 VAL 11 0.468 -2.898 2.742 86 HG21 VAL 11 HG21 VAL 11 0.279 -0.726 0.945 87 HG22 VAL 11 HG22 VAL 11 0.535 -0.775 2.688 88 HG23 VAL 11 HG23 VAL 11 -0.700 0.283 2.008 89 H ALA 12 H ALA 12 -1.135 0.387 0.043 90 HA ALA 12 HA ALA 12 -3.340 2.034 0.684 91 HB1 ALA 12 HB1 ALA 12 -1.924 2.972 -1.633 92 HB2 ALA 12 HB2 ALA 12 -0.794 2.216 -0.512 93 HB3 ALA 12 HB3 ALA 12 -1.817 3.547 0.029 94 H GLU 13 H GLU 13 -2.781 0.022 -2.138 95 HA GLU 13 HA GLU 13 -4.886 1.261 -3.701 96 HB2 GLU 13 HB2 GLU 13 -3.058 -1.083 -3.865 97 HB3 GLU 13 HB3 GLU 13 -4.498 -1.106 -4.882 98 HG2 GLU 13 HG2 GLU 13 -3.408 0.220 -6.341 99 HG3 GLU 13 HG3 GLU 13 -3.451 1.495 -5.124 100 H LYS 14 H LYS 14 -4.666 -1.267 -1.308 101 HA LYS 14 HA LYS 14 -7.277 -2.387 -1.897 102 HB2 LYS 14 HB2 LYS 14 -5.309 -3.614 -0.898 103 HB3 LYS 14 HB3 LYS 14 -5.504 -2.627 0.551 104 HG2 LYS 14 HG2 LYS 14 -6.902 -4.265 1.258 105 HG3 LYS 14 HG3 LYS 14 -8.064 -3.559 0.135 106 HD2 LYS 14 HD2 LYS 14 -6.968 -5.065 -1.655 107 HD3 LYS 14 HD3 LYS 14 -6.247 -5.931 -0.298 108 HE2 LYS 14 HE2 LYS 14 -9.041 -5.520 0.257 109 HE3 LYS 14 HE3 LYS 14 -8.866 -6.269 -1.343 110 HZ1 LYS 14 HZ1 LYS 14 -7.170 -7.764 -0.270 111 HZ2 LYS 14 HZ2 LYS 14 -8.780 -8.028 0.209 112 HZ3 LYS 14 HZ3 LYS 14 -7.712 -7.189 1.231 113 H PHE 15 H PHE 15 -5.829 0.063 0.125 114 HA PHE 15 HA PHE 15 -8.142 0.480 1.812 115 HB2 PHE 15 HB2 PHE 15 -5.447 1.407 1.508 116 HB3 PHE 15 HB3 PHE 15 -6.521 2.801 1.614 117 HD1 PHE 15 HD1 PHE 15 -8.693 1.465 3.303 118 HD2 PHE 15 HD2 PHE 15 -4.415 1.575 3.672 119 HE1 PHE 15 HE1 PHE 15 -8.896 1.123 5.750 120 HE2 PHE 15 HE2 PHE 15 -4.618 1.234 6.120 121 HZ PHE 15 HZ PHE 15 -6.859 1.007 7.158 122 H LYS 16 H LYS 16 -6.965 1.654 -1.252 123 HA LYS 16 HA LYS 16 -8.792 3.871 -1.511 124 HB2 LYS 16 HB2 LYS 16 -6.645 2.656 -2.903 125 HB3 LYS 16 HB3 LYS 16 -8.011 2.708 -4.018 126 HG2 LYS 16 HG2 LYS 16 -7.579 4.888 -4.369 127 HG3 LYS 16 HG3 LYS 16 -8.001 5.198 -2.685 128 HD2 LYS 16 HD2 LYS 16 -5.832 5.436 -2.058 129 HD3 LYS 16 HD3 LYS 16 -5.296 4.088 -3.062 130 HE2 LYS 16 HE2 LYS 16 -6.086 6.064 -4.899 131 HE3 LYS 16 HE3 LYS 16 -5.186 6.936 -3.641 132 HZ1 LYS 16 HZ1 LYS 16 -3.935 5.672 -5.562 133 HZ2 LYS 16 HZ2 LYS 16 -4.160 4.341 -4.530 134 HZ3 LYS 16 HZ3 LYS 16 -3.313 5.708 -3.985 135 H GLU 17 H GLU 17 -8.929 0.424 -2.223 136 HA GLU 17 HA GLU 17 -11.619 0.740 -3.435 137 HB2 GLU 17 HB2 GLU 17 -9.800 -0.586 -4.546 138 HB3 GLU 17 HB3 GLU 17 -9.835 -1.692 -3.171 139 HG2 GLU 17 HG2 GLU 17 -11.224 -2.629 -4.921 140 HG3 GLU 17 HG3 GLU 17 -12.280 -2.066 -3.625 141 H ALA 18 H ALA 18 -10.106 -0.014 -0.491 142 HA ALA 18 HA ALA 18 -12.180 -1.817 0.515 143 HB1 ALA 18 HB1 ALA 18 -9.708 -0.473 1.625 144 HB2 ALA 18 HB2 ALA 18 -9.903 -2.170 1.194 145 HB3 ALA 18 HB3 ALA 18 -10.732 -1.518 2.608 146 H PHE 19 H PHE 19 -11.476 1.596 0.481 147 HA PHE 19 HA PHE 19 -12.790 2.551 2.774 148 HB2 PHE 19 HB2 PHE 19 -12.316 3.525 -0.015 149 HB3 PHE 19 HB3 PHE 19 -13.349 4.481 1.048 150 HD1 PHE 19 HD1 PHE 19 -10.920 2.532 2.831 151 HD2 PHE 19 HD2 PHE 19 -11.467 6.229 0.710 152 HE1 PHE 19 HE1 PHE 19 -8.912 3.466 3.940 153 HE2 PHE 19 HE2 PHE 19 -9.455 7.160 1.821 154 HZ PHE 19 HZ PHE 19 -8.178 5.779 3.434 155 HN1 NH2 20 HN1 NH2 20 -15.893 1.853 0.136 156 HN2 NH2 20 HN2 NH2 20 -14.310 1.988 -0.463 Start of MODEL 41 1 H1 ACE 1 H1 ACE 1 14.037 0.207 0.122 2 H2 ACE 1 H2 ACE 1 14.056 -1.449 -0.483 3 H3 ACE 1 H3 ACE 1 13.159 -1.059 0.981 4 H ASP 2 H ASP 2 13.089 -1.031 -2.493 5 HA ASP 2 HA ASP 2 10.700 0.539 -2.795 6 HB2 ASP 2 HB2 ASP 2 10.789 -0.300 -5.055 7 HB3 ASP 2 HB3 ASP 2 12.470 -0.127 -4.553 8 H TRP 3 H TRP 3 11.574 -2.733 -2.013 9 HA TRP 3 HA TRP 3 9.057 -4.013 -2.348 10 HB2 TRP 3 HB2 TRP 3 10.147 -5.821 -1.214 11 HB3 TRP 3 HB3 TRP 3 11.440 -4.967 -2.059 12 HD1 TRP 3 HD1 TRP 3 11.756 -2.529 -0.147 13 HE1 TRP 3 HE1 TRP 3 12.707 -2.777 2.183 14 HE3 TRP 3 HE3 TRP 3 11.064 -7.530 0.514 15 HZ2 TRP 3 HZ2 TRP 3 13.217 -4.854 4.108 16 HZ3 TRP 3 HZ3 TRP 3 11.816 -8.627 2.606 17 HH2 TRP 3 HH2 TRP 3 12.893 -7.296 4.403 18 H PHE 4 H PHE 4 10.255 -1.833 0.045 19 HA PHE 4 HA PHE 4 8.305 -2.609 2.091 20 HB2 PHE 4 HB2 PHE 4 10.820 -1.387 2.006 21 HB3 PHE 4 HB3 PHE 4 9.706 -0.103 2.480 22 HD1 PHE 4 HD1 PHE 4 7.867 -0.852 4.263 23 HD2 PHE 4 HD2 PHE 4 11.665 -2.771 3.687 24 HE1 PHE 4 HE1 PHE 4 7.732 -1.806 6.546 25 HE2 PHE 4 HE2 PHE 4 11.531 -3.726 5.969 26 HZ PHE 4 HZ PHE 4 9.564 -3.243 7.400 27 H LYS 5 H LYS 5 9.154 0.367 0.316 28 HA LYS 5 HA LYS 5 6.674 1.702 0.753 29 HB2 LYS 5 HB2 LYS 5 9.042 2.337 -0.349 30 HB3 LYS 5 HB3 LYS 5 8.152 1.973 -1.828 31 HG2 LYS 5 HG2 LYS 5 6.381 3.514 -0.308 32 HG3 LYS 5 HG3 LYS 5 7.947 4.294 -0.085 33 HD2 LYS 5 HD2 LYS 5 6.864 5.234 -2.051 34 HD3 LYS 5 HD3 LYS 5 8.257 4.279 -2.564 35 HE2 LYS 5 HE2 LYS 5 6.371 2.345 -2.627 36 HE3 LYS 5 HE3 LYS 5 5.355 3.756 -2.979 37 HZ1 LYS 5 HZ1 LYS 5 7.924 3.120 -4.331 38 HZ2 LYS 5 HZ2 LYS 5 6.912 4.439 -4.676 39 HZ3 LYS 5 HZ3 LYS 5 6.388 2.856 -4.998 40 H ALA 6 H ALA 6 7.666 -1.021 -1.134 41 HA ALA 6 HA ALA 6 5.534 -0.960 -3.106 42 HB1 ALA 6 HB1 ALA 6 7.418 -2.202 -3.716 43 HB2 ALA 6 HB2 ALA 6 6.305 -3.464 -3.191 44 HB3 ALA 6 HB3 ALA 6 7.581 -2.909 -2.113 45 H PHE 7 H PHE 7 5.946 -2.108 0.168 46 HA PHE 7 HA PHE 7 3.576 -3.798 0.181 47 HB2 PHE 7 HB2 PHE 7 5.370 -2.620 2.319 48 HB3 PHE 7 HB3 PHE 7 4.105 -3.800 2.643 49 HD1 PHE 7 HD1 PHE 7 4.999 -4.806 -0.447 50 HD2 PHE 7 HD2 PHE 7 6.740 -4.558 3.470 51 HE1 PHE 7 HE1 PHE 7 6.534 -6.647 -1.019 52 HE2 PHE 7 HE2 PHE 7 8.281 -6.399 2.897 53 HZ PHE 7 HZ PHE 7 8.190 -7.449 0.651 54 H TYR 8 H TYR 8 4.447 -0.792 1.869 55 HA TYR 8 HA TYR 8 1.894 -0.116 2.851 56 HB2 TYR 8 HB2 TYR 8 4.366 0.877 3.016 57 HB3 TYR 8 HB3 TYR 8 3.714 2.007 1.828 58 HD1 TYR 8 HD1 TYR 8 2.369 0.293 4.888 59 HD2 TYR 8 HD2 TYR 8 2.977 3.992 2.790 60 HE1 TYR 8 HE1 TYR 8 1.190 1.512 6.695 61 HE2 TYR 8 HE2 TYR 8 1.798 5.210 4.598 62 HH TYR 8 HH TYR 8 -0.172 4.133 6.556 63 H ASP 9 H ASP 9 3.256 0.216 -0.355 64 HA ASP 9 HA ASP 9 1.215 1.999 -1.400 65 HB2 ASP 9 HB2 ASP 9 3.545 1.788 -2.252 66 HB3 ASP 9 HB3 ASP 9 3.188 0.133 -2.747 67 H LYS 10 H LYS 10 1.881 -1.486 -1.534 68 HA LYS 10 HA LYS 10 -0.309 -2.238 -3.202 69 HB2 LYS 10 HB2 LYS 10 1.763 -3.551 -2.570 70 HB3 LYS 10 HB3 LYS 10 1.022 -3.819 -0.991 71 HG2 LYS 10 HG2 LYS 10 0.147 -5.673 -1.984 72 HG3 LYS 10 HG3 LYS 10 -1.028 -4.533 -2.639 73 HD2 LYS 10 HD2 LYS 10 -0.182 -4.678 -4.740 74 HD3 LYS 10 HD3 LYS 10 1.486 -4.697 -4.168 75 HE2 LYS 10 HE2 LYS 10 0.887 -6.863 -5.227 76 HE3 LYS 10 HE3 LYS 10 1.209 -7.080 -3.495 77 HZ1 LYS 10 HZ1 LYS 10 -0.880 -8.132 -4.109 78 HZ2 LYS 10 HZ2 LYS 10 -1.466 -6.661 -4.725 79 HZ3 LYS 10 HZ3 LYS 10 -1.161 -6.829 -3.062 80 H VAL 11 H VAL 11 0.061 -2.642 0.335 81 HA VAL 11 HA VAL 11 -2.597 -3.345 0.930 82 HB VAL 11 HB VAL 11 -1.941 -2.294 3.196 83 HG11 VAL 11 HG11 VAL 11 0.324 -4.011 2.341 84 HG12 VAL 11 HG12 VAL 11 -1.280 -4.653 1.993 85 HG13 VAL 11 HG13 VAL 11 -0.834 -4.252 3.652 86 HG21 VAL 11 HG21 VAL 11 0.055 -1.123 1.460 87 HG22 VAL 11 HG22 VAL 11 0.842 -2.129 2.672 88 HG23 VAL 11 HG23 VAL 11 -0.227 -0.819 3.172 89 H ALA 12 H ALA 12 -1.136 -0.134 0.507 90 HA ALA 12 HA ALA 12 -3.473 1.407 1.176 91 HB1 ALA 12 HB1 ALA 12 -1.164 1.992 -0.693 92 HB2 ALA 12 HB2 ALA 12 -1.137 2.249 1.052 93 HB3 ALA 12 HB3 ALA 12 -2.231 3.188 0.039 94 H GLU 13 H GLU 13 -2.435 -0.395 -1.608 95 HA GLU 13 HA GLU 13 -4.172 0.803 -3.551 96 HB2 GLU 13 HB2 GLU 13 -2.194 -1.121 -3.444 97 HB3 GLU 13 HB3 GLU 13 -3.643 -2.075 -3.759 98 HG2 GLU 13 HG2 GLU 13 -3.238 0.420 -5.350 99 HG3 GLU 13 HG3 GLU 13 -2.252 -0.987 -5.752 100 H LYS 14 H LYS 14 -4.533 -1.508 -0.978 101 HA LYS 14 HA LYS 14 -7.173 -2.407 -1.786 102 HB2 LYS 14 HB2 LYS 14 -5.309 -3.631 -0.448 103 HB3 LYS 14 HB3 LYS 14 -5.875 -2.670 0.919 104 HG2 LYS 14 HG2 LYS 14 -8.048 -3.638 0.833 105 HG3 LYS 14 HG3 LYS 14 -7.758 -4.322 -0.768 106 HD2 LYS 14 HD2 LYS 14 -5.785 -5.573 0.443 107 HD3 LYS 14 HD3 LYS 14 -6.729 -5.247 1.896 108 HE2 LYS 14 HE2 LYS 14 -8.557 -6.536 1.148 109 HE3 LYS 14 HE3 LYS 14 -8.026 -6.463 -0.545 110 HZ1 LYS 14 HZ1 LYS 14 -6.821 -7.973 1.692 111 HZ2 LYS 14 HZ2 LYS 14 -5.925 -7.592 0.299 112 HZ3 LYS 14 HZ3 LYS 14 -7.321 -8.551 0.178 113 H PHE 15 H PHE 15 -5.645 0.044 0.181 114 HA PHE 15 HA PHE 15 -7.927 0.802 1.738 115 HB2 PHE 15 HB2 PHE 15 -5.401 2.125 0.798 116 HB3 PHE 15 HB3 PHE 15 -6.620 3.080 1.629 117 HD1 PHE 15 HD1 PHE 15 -7.461 0.461 3.350 118 HD2 PHE 15 HD2 PHE 15 -3.804 2.610 2.631 119 HE1 PHE 15 HE1 PHE 15 -6.576 -0.318 5.522 120 HE2 PHE 15 HE2 PHE 15 -2.927 1.830 4.813 121 HZ PHE 15 HZ PHE 15 -4.311 0.367 6.258 122 H LYS 16 H LYS 16 -6.765 1.597 -1.461 123 HA LYS 16 HA LYS 16 -8.771 3.597 -2.030 124 HB2 LYS 16 HB2 LYS 16 -6.816 3.585 -3.386 125 HB3 LYS 16 HB3 LYS 16 -6.910 1.844 -3.641 126 HG2 LYS 16 HG2 LYS 16 -8.126 2.153 -5.505 127 HG3 LYS 16 HG3 LYS 16 -9.342 3.046 -4.590 128 HD2 LYS 16 HD2 LYS 16 -7.125 4.784 -4.858 129 HD3 LYS 16 HD3 LYS 16 -7.374 4.052 -6.445 130 HE2 LYS 16 HE2 LYS 16 -9.776 5.046 -4.941 131 HE3 LYS 16 HE3 LYS 16 -8.741 6.218 -5.780 132 HZ1 LYS 16 HZ1 LYS 16 -10.650 4.795 -7.002 133 HZ2 LYS 16 HZ2 LYS 16 -9.310 3.780 -7.245 134 HZ3 LYS 16 HZ3 LYS 16 -9.271 5.390 -7.789 135 H GLU 17 H GLU 17 -8.537 0.089 -2.341 136 HA GLU 17 HA GLU 17 -11.206 -0.069 -3.586 137 HB2 GLU 17 HB2 GLU 17 -8.841 -1.749 -3.249 138 HB3 GLU 17 HB3 GLU 17 -10.342 -2.626 -2.957 139 HG2 GLU 17 HG2 GLU 17 -10.114 -0.846 -5.365 140 HG3 GLU 17 HG3 GLU 17 -9.403 -2.460 -5.405 141 H ALA 18 H ALA 18 -10.017 0.422 -0.605 142 HA ALA 18 HA ALA 18 -11.793 -1.329 0.937 143 HB1 ALA 18 HB1 ALA 18 -9.499 -1.005 1.635 144 HB2 ALA 18 HB2 ALA 18 -10.501 -0.097 2.767 145 HB3 ALA 18 HB3 ALA 18 -9.659 0.740 1.471 146 H PHE 19 H PHE 19 -11.409 2.014 -0.044 147 HA PHE 19 HA PHE 19 -13.758 2.799 1.588 148 HB2 PHE 19 HB2 PHE 19 -12.801 4.974 1.603 149 HB3 PHE 19 HB3 PHE 19 -11.465 3.856 1.839 150 HD1 PHE 19 HD1 PHE 19 -11.887 3.114 -1.383 151 HD2 PHE 19 HD2 PHE 19 -10.973 6.591 0.970 152 HE1 PHE 19 HE1 PHE 19 -10.719 4.122 -3.312 153 HE2 PHE 19 HE2 PHE 19 -9.797 7.580 -0.959 154 HZ PHE 19 HZ PHE 19 -9.675 6.351 -3.107 155 HN1 NH2 20 HN1 NH2 20 -14.957 2.554 -2.003 156 HN2 NH2 20 HN2 NH2 20 -14.158 1.443 -0.999 Start of MODEL 42 1 H1 ACE 1 H1 ACE 1 13.660 -0.579 -0.622 2 H2 ACE 1 H2 ACE 1 13.757 -2.287 -1.056 3 H3 ACE 1 H3 ACE 1 13.078 -1.813 0.501 4 H ASP 2 H ASP 2 12.248 -2.824 -2.521 5 HA ASP 2 HA ASP 2 9.902 -1.255 -3.079 6 HB2 ASP 2 HB2 ASP 2 11.308 -3.588 -4.053 7 HB3 ASP 2 HB3 ASP 2 9.569 -3.887 -4.018 8 H TRP 3 H TRP 3 10.705 -3.292 -0.555 9 HA TRP 3 HA TRP 3 8.044 -4.398 -0.146 10 HB2 TRP 3 HB2 TRP 3 10.392 -4.496 1.742 11 HB3 TRP 3 HB3 TRP 3 9.154 -5.735 1.466 12 HD1 TRP 3 HD1 TRP 3 9.177 -5.523 -1.706 13 HE1 TRP 3 HE1 TRP 3 11.132 -6.417 -3.055 14 HE3 TRP 3 HE3 TRP 3 12.661 -5.754 1.964 15 HZ2 TRP 3 HZ2 TRP 3 13.879 -7.218 -2.622 16 HZ3 TRP 3 HZ3 TRP 3 14.946 -6.604 1.494 17 HH2 TRP 3 HH2 TRP 3 15.559 -7.340 -0.797 18 H PHE 4 H PHE 4 10.146 -1.855 0.868 19 HA PHE 4 HA PHE 4 8.422 -0.932 3.019 20 HB2 PHE 4 HB2 PHE 4 11.041 -0.659 2.362 21 HB3 PHE 4 HB3 PHE 4 10.392 0.858 1.741 22 HD1 PHE 4 HD1 PHE 4 8.561 1.957 3.419 23 HD2 PHE 4 HD2 PHE 4 11.799 -0.623 4.561 24 HE1 PHE 4 HE1 PHE 4 8.473 2.868 5.724 25 HE2 PHE 4 HE2 PHE 4 11.711 0.288 6.869 26 HZ PHE 4 HZ PHE 4 10.048 2.032 7.450 27 H LYS 5 H LYS 5 9.220 -0.001 -0.301 28 HA LYS 5 HA LYS 5 7.160 2.073 -0.374 29 HB2 LYS 5 HB2 LYS 5 9.490 1.177 -1.965 30 HB3 LYS 5 HB3 LYS 5 8.220 2.045 -2.827 31 HG2 LYS 5 HG2 LYS 5 9.537 3.818 -2.098 32 HG3 LYS 5 HG3 LYS 5 8.380 3.693 -0.772 33 HD2 LYS 5 HD2 LYS 5 10.650 1.892 -0.420 34 HD3 LYS 5 HD3 LYS 5 11.150 3.579 -0.529 35 HE2 LYS 5 HE2 LYS 5 8.851 2.739 1.250 36 HE3 LYS 5 HE3 LYS 5 10.530 2.724 1.827 37 HZ1 LYS 5 HZ1 LYS 5 8.830 4.944 1.471 38 HZ2 LYS 5 HZ2 LYS 5 10.146 5.095 0.408 39 HZ3 LYS 5 HZ3 LYS 5 10.414 4.917 2.076 40 H ALA 6 H ALA 6 7.762 -1.074 -2.136 41 HA ALA 6 HA ALA 6 5.388 -0.668 -3.737 42 HB1 ALA 6 HB1 ALA 6 6.420 -3.403 -3.296 43 HB2 ALA 6 HB2 ALA 6 7.557 -2.223 -3.951 44 HB3 ALA 6 HB3 ALA 6 6.050 -2.562 -4.801 45 H PHE 7 H PHE 7 5.936 -2.040 -0.537 46 HA PHE 7 HA PHE 7 3.260 -3.279 -0.597 47 HB2 PHE 7 HB2 PHE 7 5.536 -3.192 1.342 48 HB3 PHE 7 HB3 PHE 7 3.972 -3.813 1.829 49 HD1 PHE 7 HD1 PHE 7 6.183 -4.114 -1.221 50 HD2 PHE 7 HD2 PHE 7 3.781 -6.110 1.732 51 HE1 PHE 7 HE1 PHE 7 6.649 -6.297 -2.306 52 HE2 PHE 7 HE2 PHE 7 4.249 -8.284 0.648 53 HZ PHE 7 HZ PHE 7 5.683 -8.379 -1.371 54 H TYR 8 H TYR 8 4.924 -0.625 1.210 55 HA TYR 8 HA TYR 8 2.700 0.191 2.767 56 HB2 TYR 8 HB2 TYR 8 5.168 0.999 2.661 57 HB3 TYR 8 HB3 TYR 8 4.596 2.104 1.411 58 HD1 TYR 8 HD1 TYR 8 4.310 1.165 4.979 59 HD2 TYR 8 HD2 TYR 8 3.136 3.963 1.939 60 HE1 TYR 8 HE1 TYR 8 3.445 2.699 6.723 61 HE2 TYR 8 HE2 TYR 8 2.272 5.497 3.683 62 HH TYR 8 HH TYR 8 2.811 5.873 6.234 63 H ASP 9 H ASP 9 3.498 0.767 -0.621 64 HA ASP 9 HA ASP 9 1.310 2.633 -1.083 65 HB2 ASP 9 HB2 ASP 9 3.595 2.407 -2.263 66 HB3 ASP 9 HB3 ASP 9 2.859 1.064 -3.134 67 H LYS 10 H LYS 10 1.958 -0.805 -1.699 68 HA LYS 10 HA LYS 10 -0.376 -1.415 -3.206 69 HB2 LYS 10 HB2 LYS 10 1.522 -2.924 -3.010 70 HB3 LYS 10 HB3 LYS 10 1.310 -3.019 -1.260 71 HG2 LYS 10 HG2 LYS 10 -0.637 -4.301 -1.427 72 HG3 LYS 10 HG3 LYS 10 -0.958 -3.777 -3.081 73 HD2 LYS 10 HD2 LYS 10 -0.145 -6.122 -2.991 74 HD3 LYS 10 HD3 LYS 10 0.952 -5.077 -3.892 75 HE2 LYS 10 HE2 LYS 10 2.371 -4.838 -1.863 76 HE3 LYS 10 HE3 LYS 10 1.287 -5.951 -1.002 77 HZ1 LYS 10 HZ1 LYS 10 1.660 -7.352 -3.181 78 HZ2 LYS 10 HZ2 LYS 10 2.738 -7.453 -1.870 79 HZ3 LYS 10 HZ3 LYS 10 3.122 -6.491 -3.217 80 H VAL 11 H VAL 11 0.241 -1.756 0.304 81 HA VAL 11 HA VAL 11 -2.306 -2.634 1.091 82 HB VAL 11 HB VAL 11 -1.674 -1.431 3.262 83 HG11 VAL 11 HG11 VAL 11 -0.370 -3.600 1.843 84 HG12 VAL 11 HG12 VAL 11 -0.763 -3.471 3.556 85 HG13 VAL 11 HG13 VAL 11 0.755 -2.809 2.949 86 HG21 VAL 11 HG21 VAL 11 -0.285 0.340 2.932 87 HG22 VAL 11 HG22 VAL 11 0.270 -0.265 1.373 88 HG23 VAL 11 HG23 VAL 11 0.989 -0.875 2.862 89 H ALA 12 H ALA 12 -1.162 0.762 0.693 90 HA ALA 12 HA ALA 12 -3.658 1.996 1.367 91 HB1 ALA 12 HB1 ALA 12 -2.677 3.912 0.154 92 HB2 ALA 12 HB2 ALA 12 -1.439 2.838 -0.504 93 HB3 ALA 12 HB3 ALA 12 -1.504 3.156 1.232 94 H GLU 13 H GLU 13 -2.521 0.417 -1.536 95 HA GLU 13 HA GLU 13 -4.569 1.494 -3.274 96 HB2 GLU 13 HB2 GLU 13 -2.662 0.702 -4.377 97 HB3 GLU 13 HB3 GLU 13 -2.514 -0.698 -3.326 98 HG2 GLU 13 HG2 GLU 13 -4.978 -1.073 -4.596 99 HG3 GLU 13 HG3 GLU 13 -3.930 -0.429 -5.855 100 H LYS 14 H LYS 14 -4.356 -1.009 -0.901 101 HA LYS 14 HA LYS 14 -6.738 -2.429 -1.769 102 HB2 LYS 14 HB2 LYS 14 -4.508 -3.103 -0.409 103 HB3 LYS 14 HB3 LYS 14 -5.568 -2.712 0.947 104 HG2 LYS 14 HG2 LYS 14 -6.330 -4.587 -1.302 105 HG3 LYS 14 HG3 LYS 14 -5.676 -5.125 0.244 106 HD2 LYS 14 HD2 LYS 14 -7.751 -3.316 0.870 107 HD3 LYS 14 HD3 LYS 14 -8.384 -4.362 -0.403 108 HE2 LYS 14 HE2 LYS 14 -6.887 -5.969 1.458 109 HE3 LYS 14 HE3 LYS 14 -8.092 -5.011 2.342 110 HZ1 LYS 14 HZ1 LYS 14 -9.400 -6.718 1.601 111 HZ2 LYS 14 HZ2 LYS 14 -8.488 -6.967 0.191 112 HZ3 LYS 14 HZ3 LYS 14 -9.560 -5.651 0.293 113 H PHE 15 H PHE 15 -5.737 0.148 0.367 114 HA PHE 15 HA PHE 15 -8.200 0.252 1.899 115 HB2 PHE 15 HB2 PHE 15 -5.602 1.465 1.834 116 HB3 PHE 15 HB3 PHE 15 -6.826 2.732 1.903 117 HD1 PHE 15 HD1 PHE 15 -5.531 -0.307 3.587 118 HD2 PHE 15 HD2 PHE 15 -8.195 3.052 3.860 119 HE1 PHE 15 HE1 PHE 15 -5.884 -0.782 5.993 120 HE2 PHE 15 HE2 PHE 15 -8.548 2.575 6.268 121 HZ PHE 15 HZ PHE 15 -7.394 0.655 7.332 122 H LYS 16 H LYS 16 -6.996 1.517 -1.095 123 HA LYS 16 HA LYS 16 -9.136 3.499 -1.396 124 HB2 LYS 16 HB2 LYS 16 -6.907 3.923 -2.296 125 HB3 LYS 16 HB3 LYS 16 -6.964 2.419 -3.216 126 HG2 LYS 16 HG2 LYS 16 -7.737 3.719 -4.911 127 HG3 LYS 16 HG3 LYS 16 -9.269 3.655 -4.040 128 HD2 LYS 16 HD2 LYS 16 -9.008 5.950 -4.243 129 HD3 LYS 16 HD3 LYS 16 -8.217 5.678 -2.692 130 HE2 LYS 16 HE2 LYS 16 -6.141 6.163 -3.526 131 HE3 LYS 16 HE3 LYS 16 -6.474 5.373 -5.078 132 HZ1 LYS 16 HZ1 LYS 16 -7.709 7.191 -5.827 133 HZ2 LYS 16 HZ2 LYS 16 -6.369 7.910 -5.070 134 HZ3 LYS 16 HZ3 LYS 16 -7.868 7.855 -4.275 135 H GLU 17 H GLU 17 -8.461 0.185 -2.220 136 HA GLU 17 HA GLU 17 -10.736 0.021 -4.103 137 HB2 GLU 17 HB2 GLU 17 -8.342 -1.575 -3.358 138 HB3 GLU 17 HB3 GLU 17 -9.744 -2.477 -3.935 139 HG2 GLU 17 HG2 GLU 17 -9.298 -0.164 -5.611 140 HG3 GLU 17 HG3 GLU 17 -7.825 -1.129 -5.504 141 H ALA 18 H ALA 18 -9.785 -0.718 -0.896 142 HA ALA 18 HA ALA 18 -12.160 -2.385 -0.352 143 HB1 ALA 18 HB1 ALA 18 -9.848 -1.603 1.444 144 HB2 ALA 18 HB2 ALA 18 -9.735 -2.938 0.295 145 HB3 ALA 18 HB3 ALA 18 -10.906 -3.005 1.616 146 H PHE 19 H PHE 19 -10.930 0.777 -0.094 147 HA PHE 19 HA PHE 19 -11.441 2.524 1.560 148 HB2 PHE 19 HB2 PHE 19 -13.391 3.558 0.472 149 HB3 PHE 19 HB3 PHE 19 -12.321 2.834 -0.730 150 HD1 PHE 19 HD1 PHE 19 -12.838 0.377 -1.427 151 HD2 PHE 19 HD2 PHE 19 -15.654 2.969 0.518 152 HE1 PHE 19 HE1 PHE 19 -14.703 -1.044 -2.231 153 HE2 PHE 19 HE2 PHE 19 -17.521 1.547 -0.289 154 HZ PHE 19 HZ PHE 19 -17.042 -0.460 -1.660 155 HN1 NH2 20 HN1 NH2 20 -13.368 1.473 4.333 156 HN2 NH2 20 HN2 NH2 20 -11.869 2.031 3.762 Start of MODEL 43 1 H1 ACE 1 H1 ACE 1 13.648 -1.322 0.796 2 H2 ACE 1 H2 ACE 1 12.719 -0.323 1.913 3 H3 ACE 1 H3 ACE 1 13.961 0.411 0.899 4 H ASP 2 H ASP 2 13.256 -1.015 -1.514 5 HA ASP 2 HA ASP 2 11.054 0.628 -2.424 6 HB2 ASP 2 HB2 ASP 2 13.077 -0.263 -3.751 7 HB3 ASP 2 HB3 ASP 2 12.252 -1.822 -3.746 8 H TRP 3 H TRP 3 11.705 -2.581 -1.286 9 HA TRP 3 HA TRP 3 9.208 -3.841 -1.813 10 HB2 TRP 3 HB2 TRP 3 10.159 -5.570 -0.515 11 HB3 TRP 3 HB3 TRP 3 11.607 -4.685 -1.019 12 HD1 TRP 3 HD1 TRP 3 12.090 -2.467 0.692 13 HE1 TRP 3 HE1 TRP 3 12.053 -2.431 3.240 14 HE3 TRP 3 HE3 TRP 3 9.506 -6.772 1.596 15 HZ2 TRP 3 HZ2 TRP 3 11.147 -4.059 5.425 16 HZ3 TRP 3 HZ3 TRP 3 9.076 -7.515 3.923 17 HH2 TRP 3 HH2 TRP 3 9.892 -6.165 5.838 18 H PHE 4 H PHE 4 10.322 -1.541 0.556 19 HA PHE 4 HA PHE 4 8.319 -2.054 2.574 20 HB2 PHE 4 HB2 PHE 4 10.479 -1.075 3.131 21 HB3 PHE 4 HB3 PHE 4 10.211 0.246 1.994 22 HD1 PHE 4 HD1 PHE 4 9.099 -1.252 5.197 23 HD2 PHE 4 HD2 PHE 4 8.836 2.138 2.573 24 HE1 PHE 4 HE1 PHE 4 7.953 0.037 6.979 25 HE2 PHE 4 HE2 PHE 4 7.691 3.429 4.358 26 HZ PHE 4 HZ PHE 4 7.247 2.376 6.559 27 H LYS 5 H LYS 5 8.889 0.617 0.300 28 HA LYS 5 HA LYS 5 6.215 1.686 0.639 29 HB2 LYS 5 HB2 LYS 5 8.685 2.221 -0.870 30 HB3 LYS 5 HB3 LYS 5 7.207 2.689 -1.715 31 HG2 LYS 5 HG2 LYS 5 7.558 3.415 1.177 32 HG3 LYS 5 HG3 LYS 5 8.339 4.393 -0.066 33 HD2 LYS 5 HD2 LYS 5 5.701 3.938 -0.972 34 HD3 LYS 5 HD3 LYS 5 5.567 4.370 0.733 35 HE2 LYS 5 HE2 LYS 5 7.530 6.078 -0.494 36 HE3 LYS 5 HE3 LYS 5 6.034 6.130 -1.448 37 HZ1 LYS 5 HZ1 LYS 5 4.998 6.124 0.965 38 HZ2 LYS 5 HZ2 LYS 5 5.451 7.567 0.194 39 HZ3 LYS 5 HZ3 LYS 5 6.478 6.858 1.348 40 H ALA 6 H ALA 6 7.521 -1.025 -0.878 41 HA ALA 6 HA ALA 6 5.740 -1.106 -3.198 42 HB1 ALA 6 HB1 ALA 6 7.821 -2.126 -3.485 43 HB2 ALA 6 HB2 ALA 6 6.769 -3.503 -3.158 44 HB3 ALA 6 HB3 ALA 6 7.774 -2.838 -1.878 45 H PHE 7 H PHE 7 5.815 -2.454 0.072 46 HA PHE 7 HA PHE 7 3.406 -4.046 -0.425 47 HB2 PHE 7 HB2 PHE 7 3.861 -4.951 1.732 48 HB3 PHE 7 HB3 PHE 7 5.452 -4.660 1.042 49 HD1 PHE 7 HD1 PHE 7 2.850 -2.879 3.078 50 HD2 PHE 7 HD2 PHE 7 7.032 -3.515 2.336 51 HE1 PHE 7 HE1 PHE 7 3.407 -1.447 5.019 52 HE2 PHE 7 HE2 PHE 7 7.584 -2.080 4.278 53 HZ PHE 7 HZ PHE 7 5.777 -1.047 5.620 54 H TYR 8 H TYR 8 4.449 -0.994 0.820 55 HA TYR 8 HA TYR 8 2.016 -0.272 2.208 56 HB2 TYR 8 HB2 TYR 8 4.359 0.642 2.544 57 HB3 TYR 8 HB3 TYR 8 4.176 1.472 0.999 58 HD1 TYR 8 HD1 TYR 8 2.102 2.996 0.715 59 HD2 TYR 8 HD2 TYR 8 3.567 1.640 4.518 60 HE1 TYR 8 HE1 TYR 8 0.889 4.842 1.840 61 HE2 TYR 8 HE2 TYR 8 2.355 3.486 5.644 62 HH TYR 8 HH TYR 8 1.251 5.426 5.313 63 H ASP 9 H ASP 9 3.176 -0.275 -1.068 64 HA ASP 9 HA ASP 9 1.207 1.603 -2.116 65 HB2 ASP 9 HB2 ASP 9 3.362 -0.199 -3.113 66 HB3 ASP 9 HB3 ASP 9 2.120 0.293 -4.264 67 H LYS 10 H LYS 10 1.770 -1.906 -2.536 68 HA LYS 10 HA LYS 10 -0.635 -2.644 -3.780 69 HB2 LYS 10 HB2 LYS 10 1.092 -4.251 -3.481 70 HB3 LYS 10 HB3 LYS 10 1.190 -3.938 -1.749 71 HG2 LYS 10 HG2 LYS 10 0.037 -5.982 -1.850 72 HG3 LYS 10 HG3 LYS 10 -1.268 -4.811 -1.684 73 HD2 LYS 10 HD2 LYS 10 -2.034 -6.090 -3.471 74 HD3 LYS 10 HD3 LYS 10 -1.188 -4.796 -4.319 75 HE2 LYS 10 HE2 LYS 10 -0.310 -6.724 -5.350 76 HE3 LYS 10 HE3 LYS 10 0.895 -6.402 -4.088 77 HZ1 LYS 10 HZ1 LYS 10 -1.444 -7.910 -3.257 78 HZ2 LYS 10 HZ2 LYS 10 0.189 -8.120 -2.835 79 HZ3 LYS 10 HZ3 LYS 10 -0.394 -8.727 -4.311 80 H VAL 11 H VAL 11 -0.001 -2.779 -0.253 81 HA VAL 11 HA VAL 11 -2.591 -3.277 0.674 82 HB VAL 11 HB VAL 11 -0.412 -3.035 1.939 83 HG11 VAL 11 HG11 VAL 11 0.279 -0.815 2.650 84 HG12 VAL 11 HG12 VAL 11 -1.077 -0.091 1.780 85 HG13 VAL 11 HG13 VAL 11 0.217 -0.889 0.891 86 HG21 VAL 11 HG21 VAL 11 -2.983 -2.699 2.822 87 HG22 VAL 11 HG22 VAL 11 -2.210 -1.223 3.408 88 HG23 VAL 11 HG23 VAL 11 -1.574 -2.800 3.880 89 H ALA 12 H ALA 12 -1.101 -0.246 -0.342 90 HA ALA 12 HA ALA 12 -3.209 1.551 0.292 91 HB1 ALA 12 HB1 ALA 12 -1.680 2.962 -0.546 92 HB2 ALA 12 HB2 ALA 12 -1.838 2.233 -2.145 93 HB3 ALA 12 HB3 ALA 12 -0.708 1.558 -0.976 94 H GLU 13 H GLU 13 -2.826 -0.699 -2.382 95 HA GLU 13 HA GLU 13 -4.846 0.477 -4.064 96 HB2 GLU 13 HB2 GLU 13 -3.011 -1.193 -4.659 97 HB3 GLU 13 HB3 GLU 13 -4.007 -2.424 -3.883 98 HG2 GLU 13 HG2 GLU 13 -5.480 -0.746 -5.799 99 HG3 GLU 13 HG3 GLU 13 -4.193 -1.704 -6.533 100 H LYS 14 H LYS 14 -4.835 -1.797 -1.383 101 HA LYS 14 HA LYS 14 -7.646 -2.497 -1.659 102 HB2 LYS 14 HB2 LYS 14 -6.029 -4.093 -0.757 103 HB3 LYS 14 HB3 LYS 14 -5.521 -2.930 0.468 104 HG2 LYS 14 HG2 LYS 14 -7.067 -4.587 1.436 105 HG3 LYS 14 HG3 LYS 14 -7.787 -2.977 1.451 106 HD2 LYS 14 HD2 LYS 14 -9.458 -3.606 0.070 107 HD3 LYS 14 HD3 LYS 14 -8.338 -4.402 -1.037 108 HE2 LYS 14 HE2 LYS 14 -8.231 -6.338 0.591 109 HE3 LYS 14 HE3 LYS 14 -9.548 -5.564 1.495 110 HZ1 LYS 14 HZ1 LYS 14 -9.572 -6.420 -1.346 111 HZ2 LYS 14 HZ2 LYS 14 -10.765 -5.422 -0.664 112 HZ3 LYS 14 HZ3 LYS 14 -10.548 -7.007 -0.091 113 H PHE 15 H PHE 15 -5.656 -0.104 -0.131 114 HA PHE 15 HA PHE 15 -7.609 0.757 1.832 115 HB2 PHE 15 HB2 PHE 15 -5.428 1.294 2.418 116 HB3 PHE 15 HB3 PHE 15 -4.957 1.596 0.750 117 HD1 PHE 15 HD1 PHE 15 -5.950 3.699 -0.400 118 HD2 PHE 15 HD2 PHE 15 -5.925 3.086 3.850 119 HE1 PHE 15 HE1 PHE 15 -6.253 6.135 -0.047 120 HE2 PHE 15 HE2 PHE 15 -6.224 5.521 4.202 121 HZ PHE 15 HZ PHE 15 -6.388 7.046 2.255 122 H LYS 16 H LYS 16 -6.886 1.463 -1.510 123 HA LYS 16 HA LYS 16 -8.590 3.840 -1.614 124 HB2 LYS 16 HB2 LYS 16 -6.859 3.979 -3.160 125 HB3 LYS 16 HB3 LYS 16 -6.841 2.240 -3.442 126 HG2 LYS 16 HG2 LYS 16 -8.978 2.440 -4.697 127 HG3 LYS 16 HG3 LYS 16 -8.938 4.188 -4.457 128 HD2 LYS 16 HD2 LYS 16 -7.508 4.453 -6.175 129 HD3 LYS 16 HD3 LYS 16 -6.405 3.253 -5.505 130 HE2 LYS 16 HE2 LYS 16 -8.319 1.584 -6.415 131 HE3 LYS 16 HE3 LYS 16 -8.527 2.916 -7.570 132 HZ1 LYS 16 HZ1 LYS 16 -5.791 2.594 -7.178 133 HZ2 LYS 16 HZ2 LYS 16 -6.681 2.247 -8.582 134 HZ3 LYS 16 HZ3 LYS 16 -6.420 1.036 -7.420 135 H GLU 17 H GLU 17 -8.822 0.397 -2.040 136 HA GLU 17 HA GLU 17 -11.498 0.620 -3.283 137 HB2 GLU 17 HB2 GLU 17 -9.390 -1.468 -2.970 138 HB3 GLU 17 HB3 GLU 17 -11.057 -1.998 -3.195 139 HG2 GLU 17 HG2 GLU 17 -11.208 -1.070 -5.326 140 HG3 GLU 17 HG3 GLU 17 -9.915 0.093 -5.024 141 H ALA 18 H ALA 18 -9.964 0.068 -0.285 142 HA ALA 18 HA ALA 18 -12.335 -1.233 0.906 143 HB1 ALA 18 HB1 ALA 18 -10.785 -1.623 2.772 144 HB2 ALA 18 HB2 ALA 18 -9.600 -0.547 2.034 145 HB3 ALA 18 HB3 ALA 18 -9.998 -2.079 1.259 146 H PHE 19 H PHE 19 -10.716 1.781 0.598 147 HA PHE 19 HA PHE 19 -10.851 3.801 1.922 148 HB2 PHE 19 HB2 PHE 19 -12.961 4.786 1.241 149 HB3 PHE 19 HB3 PHE 19 -12.407 3.713 -0.045 150 HD1 PHE 19 HD1 PHE 19 -13.389 1.411 -0.254 151 HD2 PHE 19 HD2 PHE 19 -14.985 4.362 2.426 152 HE1 PHE 19 HE1 PHE 19 -15.495 0.114 -0.083 153 HE2 PHE 19 HE2 PHE 19 -17.093 3.068 2.597 154 HZ PHE 19 HZ PHE 19 -17.346 0.944 1.343 155 HN1 NH2 20 HN1 NH2 20 -12.017 2.163 5.104 156 HN2 NH2 20 HN2 NH2 20 -10.864 1.768 3.922 Start of MODEL 44 1 H1 ACE 1 H1 ACE 1 13.524 0.871 0.757 2 H2 ACE 1 H2 ACE 1 13.973 -0.789 0.362 3 H3 ACE 1 H3 ACE 1 12.652 -0.477 1.487 4 H ASP 2 H ASP 2 13.338 -1.264 -1.661 5 HA ASP 2 HA ASP 2 11.201 0.121 -3.029 6 HB2 ASP 2 HB2 ASP 2 12.558 -2.543 -3.615 7 HB3 ASP 2 HB3 ASP 2 11.697 -1.538 -4.780 8 H TRP 3 H TRP 3 11.787 -2.869 -1.362 9 HA TRP 3 HA TRP 3 9.223 -4.100 -1.622 10 HB2 TRP 3 HB2 TRP 3 10.173 -5.488 0.234 11 HB3 TRP 3 HB3 TRP 3 11.363 -5.229 -1.052 12 HD1 TRP 3 HD1 TRP 3 10.233 -3.496 2.189 13 HE1 TRP 3 HE1 TRP 3 12.232 -2.341 3.242 14 HE3 TRP 3 HE3 TRP 3 13.830 -4.719 -1.215 15 HZ2 TRP 3 HZ2 TRP 3 15.065 -2.039 2.785 16 HZ3 TRP 3 HZ3 TRP 3 16.178 -4.002 -0.873 17 HH2 TRP 3 HH2 TRP 3 16.799 -2.664 1.121 18 H PHE 4 H PHE 4 10.494 -1.529 0.328 19 HA PHE 4 HA PHE 4 8.662 -1.758 2.567 20 HB2 PHE 4 HB2 PHE 4 10.891 -0.778 2.772 21 HB3 PHE 4 HB3 PHE 4 10.517 0.406 1.524 22 HD1 PHE 4 HD1 PHE 4 9.513 -0.742 4.930 23 HD2 PHE 4 HD2 PHE 4 9.481 2.457 2.065 24 HE1 PHE 4 HE1 PHE 4 8.621 0.795 6.658 25 HE2 PHE 4 HE2 PHE 4 8.585 3.995 3.793 26 HZ PHE 4 HZ PHE 4 8.156 3.166 6.090 27 H LYS 5 H LYS 5 9.091 0.696 0.028 28 HA LYS 5 HA LYS 5 6.421 1.760 0.419 29 HB2 LYS 5 HB2 LYS 5 8.764 2.175 -1.367 30 HB3 LYS 5 HB3 LYS 5 7.197 2.716 -1.974 31 HG2 LYS 5 HG2 LYS 5 6.854 4.144 -0.078 32 HG3 LYS 5 HG3 LYS 5 8.223 3.438 0.779 33 HD2 LYS 5 HD2 LYS 5 9.276 5.311 -0.029 34 HD3 LYS 5 HD3 LYS 5 9.505 4.269 -1.433 35 HE2 LYS 5 HE2 LYS 5 8.615 6.315 -2.306 36 HE3 LYS 5 HE3 LYS 5 7.235 5.201 -2.264 37 HZ1 LYS 5 HZ1 LYS 5 6.357 6.195 -0.419 38 HZ2 LYS 5 HZ2 LYS 5 7.089 7.551 -1.134 39 HZ3 LYS 5 HZ3 LYS 5 7.856 6.747 0.149 40 H ALA 6 H ALA 6 7.663 -1.060 -0.950 41 HA ALA 6 HA ALA 6 5.797 -1.310 -3.192 42 HB1 ALA 6 HB1 ALA 6 6.739 -3.763 -2.849 43 HB2 ALA 6 HB2 ALA 6 7.880 -2.917 -1.806 44 HB3 ALA 6 HB3 ALA 6 7.763 -2.486 -3.509 45 H PHE 7 H PHE 7 6.061 -2.567 0.120 46 HA PHE 7 HA PHE 7 3.618 -4.121 -0.079 47 HB2 PHE 7 HB2 PHE 7 4.154 -4.763 2.135 48 HB3 PHE 7 HB3 PHE 7 5.729 -4.454 1.411 49 HD1 PHE 7 HD1 PHE 7 3.018 -2.728 3.337 50 HD2 PHE 7 HD2 PHE 7 7.216 -2.971 2.478 51 HE1 PHE 7 HE1 PHE 7 3.473 -1.040 5.092 52 HE2 PHE 7 HE2 PHE 7 7.669 -1.289 4.232 53 HZ PHE 7 HZ PHE 7 5.800 -0.319 5.540 54 H TYR 8 H TYR 8 4.589 -0.982 1.235 55 HA TYR 8 HA TYR 8 2.068 -0.307 2.432 56 HB2 TYR 8 HB2 TYR 8 4.149 0.809 3.021 57 HB3 TYR 8 HB3 TYR 8 4.387 1.322 1.351 58 HD1 TYR 8 HD1 TYR 8 1.217 1.292 3.310 59 HD2 TYR 8 HD2 TYR 8 4.286 3.689 1.497 60 HE1 TYR 8 HE1 TYR 8 -0.123 3.332 3.743 61 HE2 TYR 8 HE2 TYR 8 2.945 5.731 1.929 62 HH TYR 8 HH TYR 8 0.511 6.290 2.284 63 H ASP 9 H ASP 9 3.341 -0.173 -0.823 64 HA ASP 9 HA ASP 9 1.384 1.660 -1.898 65 HB2 ASP 9 HB2 ASP 9 3.582 -0.084 -2.796 66 HB3 ASP 9 HB3 ASP 9 2.320 0.192 -3.996 67 H LYS 10 H LYS 10 1.829 -1.840 -2.494 68 HA LYS 10 HA LYS 10 -0.621 -2.385 -3.735 69 HB2 LYS 10 HB2 LYS 10 1.531 -3.787 -3.063 70 HB3 LYS 10 HB3 LYS 10 0.491 -4.300 -1.734 71 HG2 LYS 10 HG2 LYS 10 -0.203 -5.866 -3.253 72 HG3 LYS 10 HG3 LYS 10 -1.240 -4.549 -3.803 73 HD2 LYS 10 HD2 LYS 10 1.262 -4.138 -5.047 74 HD3 LYS 10 HD3 LYS 10 0.913 -5.859 -5.212 75 HE2 LYS 10 HE2 LYS 10 -1.497 -4.991 -5.893 76 HE3 LYS 10 HE3 LYS 10 -0.607 -3.509 -6.295 77 HZ1 LYS 10 HZ1 LYS 10 0.704 -4.588 -7.818 78 HZ2 LYS 10 HZ2 LYS 10 -0.754 -5.433 -8.024 79 HZ3 LYS 10 HZ3 LYS 10 0.498 -6.111 -7.098 80 H VAL 11 H VAL 11 0.066 -2.606 -0.202 81 HA VAL 11 HA VAL 11 -2.536 -3.341 0.626 82 HB VAL 11 HB VAL 11 -1.808 -2.342 2.787 83 HG11 VAL 11 HG11 VAL 11 -0.873 -4.456 2.573 84 HG12 VAL 11 HG12 VAL 11 0.591 -3.479 2.692 85 HG13 VAL 11 HG13 VAL 11 0.021 -4.025 1.114 86 HG21 VAL 11 HG21 VAL 11 0.305 -1.133 0.998 87 HG22 VAL 11 HG22 VAL 11 0.534 -1.300 2.738 88 HG23 VAL 11 HG23 VAL 11 -0.779 -0.303 2.113 89 H ALA 12 H ALA 12 -1.149 -0.081 0.155 90 HA ALA 12 HA ALA 12 -3.430 1.425 0.919 91 HB1 ALA 12 HB1 ALA 12 -1.360 2.017 -1.198 92 HB2 ALA 12 HB2 ALA 12 -1.112 2.245 0.535 93 HB3 ALA 12 HB3 ALA 12 -2.325 3.203 -0.319 94 H GLU 13 H GLU 13 -2.777 -0.446 -1.934 95 HA GLU 13 HA GLU 13 -4.725 0.848 -3.635 96 HB2 GLU 13 HB2 GLU 13 -3.589 -1.969 -3.672 97 HB3 GLU 13 HB3 GLU 13 -4.355 -1.145 -5.030 98 HG2 GLU 13 HG2 GLU 13 -2.442 0.676 -4.295 99 HG3 GLU 13 HG3 GLU 13 -1.628 -0.849 -3.956 100 H LYS 14 H LYS 14 -4.733 -1.741 -1.258 101 HA LYS 14 HA LYS 14 -7.422 -2.640 -1.787 102 HB2 LYS 14 HB2 LYS 14 -5.373 -2.925 0.408 103 HB3 LYS 14 HB3 LYS 14 -7.000 -3.575 0.608 104 HG2 LYS 14 HG2 LYS 14 -5.932 -5.415 -0.318 105 HG3 LYS 14 HG3 LYS 14 -6.521 -4.622 -1.778 106 HD2 LYS 14 HD2 LYS 14 -4.427 -4.001 -2.446 107 HD3 LYS 14 HD3 LYS 14 -3.883 -3.693 -0.797 108 HE2 LYS 14 HE2 LYS 14 -4.356 -6.477 -0.928 109 HE3 LYS 14 HE3 LYS 14 -3.472 -6.058 -2.408 110 HZ1 LYS 14 HZ1 LYS 14 -2.731 -5.302 0.369 111 HZ2 LYS 14 HZ2 LYS 14 -1.937 -4.741 -1.025 112 HZ3 LYS 14 HZ3 LYS 14 -1.903 -6.394 -0.629 113 H PHE 15 H PHE 15 -5.810 -0.213 0.148 114 HA PHE 15 HA PHE 15 -8.110 0.526 1.740 115 HB2 PHE 15 HB2 PHE 15 -5.558 1.994 1.031 116 HB3 PHE 15 HB3 PHE 15 -6.650 2.430 2.343 117 HD1 PHE 15 HD1 PHE 15 -7.152 -0.803 2.669 118 HD2 PHE 15 HD2 PHE 15 -3.790 1.865 2.875 119 HE1 PHE 15 HE1 PHE 15 -5.983 -2.392 4.170 120 HE2 PHE 15 HE2 PHE 15 -2.621 0.274 4.378 121 HZ PHE 15 HZ PHE 15 -3.718 -1.854 5.026 122 H LYS 16 H LYS 16 -6.844 1.335 -1.387 123 HA LYS 16 HA LYS 16 -8.306 3.785 -1.795 124 HB2 LYS 16 HB2 LYS 16 -6.247 2.834 -3.005 125 HB3 LYS 16 HB3 LYS 16 -7.379 1.801 -3.876 126 HG2 LYS 16 HG2 LYS 16 -8.600 3.809 -4.657 127 HG3 LYS 16 HG3 LYS 16 -7.440 4.834 -3.812 128 HD2 LYS 16 HD2 LYS 16 -5.756 3.253 -5.261 129 HD3 LYS 16 HD3 LYS 16 -7.142 3.342 -6.348 130 HE2 LYS 16 HE2 LYS 16 -6.928 5.963 -5.541 131 HE3 LYS 16 HE3 LYS 16 -5.229 5.459 -5.582 132 HZ1 LYS 16 HZ1 LYS 16 -5.282 5.157 -7.789 133 HZ2 LYS 16 HZ2 LYS 16 -6.665 6.142 -7.760 134 HZ3 LYS 16 HZ3 LYS 16 -6.824 4.452 -7.769 135 H GLU 17 H GLU 17 -8.948 0.367 -2.279 136 HA GLU 17 HA GLU 17 -11.603 0.976 -3.455 137 HB2 GLU 17 HB2 GLU 17 -10.395 -0.628 -4.709 138 HB3 GLU 17 HB3 GLU 17 -9.796 -1.428 -3.257 139 HG2 GLU 17 HG2 GLU 17 -11.758 -2.590 -2.913 140 HG3 GLU 17 HG3 GLU 17 -12.753 -1.340 -3.663 141 H ALA 18 H ALA 18 -10.063 0.059 -0.545 142 HA ALA 18 HA ALA 18 -12.337 -1.326 0.645 143 HB1 ALA 18 HB1 ALA 18 -10.093 -1.973 1.227 144 HB2 ALA 18 HB2 ALA 18 -10.763 -1.174 2.650 145 HB3 ALA 18 HB3 ALA 18 -9.655 -0.309 1.592 146 H PHE 19 H PHE 19 -11.168 1.965 0.419 147 HA PHE 19 HA PHE 19 -12.151 3.223 2.708 148 HB2 PHE 19 HB2 PHE 19 -12.272 4.018 -0.210 149 HB3 PHE 19 HB3 PHE 19 -12.657 5.130 1.100 150 HD1 PHE 19 HD1 PHE 19 -10.435 3.598 2.925 151 HD2 PHE 19 HD2 PHE 19 -10.452 5.594 -0.882 152 HE1 PHE 19 HE1 PHE 19 -8.031 4.117 3.185 153 HE2 PHE 19 HE2 PHE 19 -8.042 6.112 -0.616 154 HZ PHE 19 HZ PHE 19 -6.832 5.373 1.416 155 HN1 NH2 20 HN1 NH2 20 -15.636 2.696 2.838 156 HN2 NH2 20 HN2 NH2 20 -14.157 2.760 3.670 Start of MODEL 45 1 H1 ACE 1 H1 ACE 1 13.287 -2.240 0.100 2 H2 ACE 1 H2 ACE 1 13.447 -0.498 0.326 3 H3 ACE 1 H3 ACE 1 14.252 -1.289 -1.030 4 H ASP 2 H ASP 2 12.949 -2.015 -2.801 5 HA ASP 2 HA ASP 2 10.760 -0.354 -3.499 6 HB2 ASP 2 HB2 ASP 2 12.307 -1.756 -4.980 7 HB3 ASP 2 HB3 ASP 2 11.367 -3.161 -4.479 8 H TRP 3 H TRP 3 11.117 -3.502 -1.994 9 HA TRP 3 HA TRP 3 8.382 -4.262 -1.846 10 HB2 TRP 3 HB2 TRP 3 9.237 -6.011 -0.484 11 HB3 TRP 3 HB3 TRP 3 10.605 -5.576 -1.513 12 HD1 TRP 3 HD1 TRP 3 11.553 -2.994 -0.168 13 HE1 TRP 3 HE1 TRP 3 12.553 -2.952 2.159 14 HE3 TRP 3 HE3 TRP 3 9.798 -7.445 1.575 15 HZ2 TRP 3 HZ2 TRP 3 12.685 -4.642 4.496 16 HZ3 TRP 3 HZ3 TRP 3 10.392 -8.220 3.853 17 HH2 TRP 3 HH2 TRP 3 11.831 -6.826 5.314 18 H PHE 4 H PHE 4 10.217 -1.908 -0.120 19 HA PHE 4 HA PHE 4 8.591 -1.897 2.300 20 HB2 PHE 4 HB2 PHE 4 11.104 -1.052 1.536 21 HB3 PHE 4 HB3 PHE 4 10.203 0.459 1.626 22 HD1 PHE 4 HD1 PHE 4 11.257 -2.541 3.541 23 HD2 PHE 4 HD2 PHE 4 9.450 1.350 3.720 24 HE1 PHE 4 HE1 PHE 4 11.432 -2.575 6.014 25 HE2 PHE 4 HE2 PHE 4 9.626 1.319 6.194 26 HZ PHE 4 HZ PHE 4 10.617 -0.643 7.341 27 H LYS 5 H LYS 5 9.262 0.520 -0.218 28 HA LYS 5 HA LYS 5 6.893 2.061 0.305 29 HB2 LYS 5 HB2 LYS 5 9.197 2.241 -1.242 30 HB3 LYS 5 HB3 LYS 5 7.905 2.107 -2.436 31 HG2 LYS 5 HG2 LYS 5 6.681 3.932 -1.189 32 HG3 LYS 5 HG3 LYS 5 8.131 4.146 -0.208 33 HD2 LYS 5 HD2 LYS 5 9.416 4.866 -2.061 34 HD3 LYS 5 HD3 LYS 5 8.246 4.240 -3.222 35 HE2 LYS 5 HE2 LYS 5 7.647 6.482 -3.279 36 HE3 LYS 5 HE3 LYS 5 6.642 5.969 -1.910 37 HZ1 LYS 5 HZ1 LYS 5 9.061 6.361 -0.767 38 HZ2 LYS 5 HZ2 LYS 5 7.790 7.488 -0.755 39 HZ3 LYS 5 HZ3 LYS 5 9.018 7.603 -1.921 40 H ALA 6 H ALA 6 7.533 -0.964 -1.192 41 HA ALA 6 HA ALA 6 5.197 -0.972 -2.965 42 HB1 ALA 6 HB1 ALA 6 7.245 -2.942 -2.010 43 HB2 ALA 6 HB2 ALA 6 7.057 -2.268 -3.627 44 HB3 ALA 6 HB3 ALA 6 5.899 -3.452 -3.023 45 H PHE 7 H PHE 7 5.871 -1.595 0.354 46 HA PHE 7 HA PHE 7 3.593 -3.363 0.796 47 HB2 PHE 7 HB2 PHE 7 5.780 -2.078 2.384 48 HB3 PHE 7 HB3 PHE 7 4.394 -2.752 3.237 49 HD1 PHE 7 HD1 PHE 7 4.994 -4.412 0.129 50 HD2 PHE 7 HD2 PHE 7 6.274 -4.259 4.227 51 HE1 PHE 7 HE1 PHE 7 5.949 -6.691 -0.084 52 HE2 PHE 7 HE2 PHE 7 7.227 -6.535 4.015 53 HZ PHE 7 HZ PHE 7 7.066 -7.753 1.862 54 H TYR 8 H TYR 8 4.513 -0.096 1.906 55 HA TYR 8 HA TYR 8 1.975 0.563 3.031 56 HB2 TYR 8 HB2 TYR 8 4.154 1.710 3.433 57 HB3 TYR 8 HB3 TYR 8 4.088 2.350 1.789 58 HD1 TYR 8 HD1 TYR 8 2.118 2.208 4.969 59 HD2 TYR 8 HD2 TYR 8 2.966 4.365 1.352 60 HE1 TYR 8 HE1 TYR 8 0.694 4.081 5.753 61 HE2 TYR 8 HE2 TYR 8 1.542 6.238 2.137 62 HH TYR 8 HH TYR 8 0.323 6.384 5.385 63 H ASP 9 H ASP 9 3.196 0.597 -0.249 64 HA ASP 9 HA ASP 9 1.024 2.251 -1.302 65 HB2 ASP 9 HB2 ASP 9 3.255 0.584 -2.475 66 HB3 ASP 9 HB3 ASP 9 2.114 1.482 -3.476 67 H LYS 10 H LYS 10 1.880 -1.161 -1.107 68 HA LYS 10 HA LYS 10 -0.199 -2.239 -2.741 69 HB2 LYS 10 HB2 LYS 10 1.604 -3.649 -2.187 70 HB3 LYS 10 HB3 LYS 10 1.585 -3.159 -0.494 71 HG2 LYS 10 HG2 LYS 10 -0.709 -4.306 -0.351 72 HG3 LYS 10 HG3 LYS 10 -0.321 -5.024 -1.913 73 HD2 LYS 10 HD2 LYS 10 1.511 -6.226 -1.045 74 HD3 LYS 10 HD3 LYS 10 1.620 -5.195 0.384 75 HE2 LYS 10 HE2 LYS 10 0.609 -7.233 1.147 76 HE3 LYS 10 HE3 LYS 10 -0.732 -6.083 0.988 77 HZ1 LYS 10 HZ1 LYS 10 -0.411 -7.096 -1.528 78 HZ2 LYS 10 HZ2 LYS 10 -1.623 -7.543 -0.426 79 HZ3 LYS 10 HZ3 LYS 10 -0.193 -8.452 -0.535 80 H VAL 11 H VAL 11 0.025 -2.199 0.835 81 HA VAL 11 HA VAL 11 -2.626 -2.905 1.430 82 HB VAL 11 HB VAL 11 -2.146 -1.617 3.550 83 HG11 VAL 11 HG11 VAL 11 -0.011 -2.913 4.067 84 HG12 VAL 11 HG12 VAL 11 -0.019 -3.429 2.381 85 HG13 VAL 11 HG13 VAL 11 -1.350 -3.879 3.447 86 HG21 VAL 11 HG21 VAL 11 -0.903 0.264 3.011 87 HG22 VAL 11 HG22 VAL 11 0.027 -0.579 1.773 88 HG23 VAL 11 HG23 VAL 11 0.404 -0.822 3.478 89 H ALA 12 H ALA 12 -1.244 0.295 0.719 90 HA ALA 12 HA ALA 12 -3.603 1.843 1.108 91 HB1 ALA 12 HB1 ALA 12 -1.626 3.051 0.929 92 HB2 ALA 12 HB2 ALA 12 -2.312 3.282 -0.680 93 HB3 ALA 12 HB3 ALA 12 -1.047 2.079 -0.424 94 H GLU 13 H GLU 13 -2.608 -0.302 -1.432 95 HA GLU 13 HA GLU 13 -4.340 0.705 -3.498 96 HB2 GLU 13 HB2 GLU 13 -2.324 -0.835 -3.696 97 HB3 GLU 13 HB3 GLU 13 -3.346 -2.121 -3.052 98 HG2 GLU 13 HG2 GLU 13 -3.440 -2.309 -5.442 99 HG3 GLU 13 HG3 GLU 13 -4.977 -1.608 -4.932 100 H LYS 14 H LYS 14 -4.667 -1.597 -0.854 101 HA LYS 14 HA LYS 14 -7.340 -2.441 -1.636 102 HB2 LYS 14 HB2 LYS 14 -6.086 -4.062 -0.470 103 HB3 LYS 14 HB3 LYS 14 -5.454 -2.876 0.672 104 HG2 LYS 14 HG2 LYS 14 -7.541 -2.726 1.823 105 HG3 LYS 14 HG3 LYS 14 -8.390 -3.583 0.536 106 HD2 LYS 14 HD2 LYS 14 -6.313 -5.307 1.329 107 HD3 LYS 14 HD3 LYS 14 -6.989 -4.668 2.828 108 HE2 LYS 14 HE2 LYS 14 -9.206 -5.236 1.154 109 HE3 LYS 14 HE3 LYS 14 -8.129 -6.642 1.058 110 HZ1 LYS 14 HZ1 LYS 14 -8.266 -7.026 3.280 111 HZ2 LYS 14 HZ2 LYS 14 -9.791 -6.306 3.073 112 HZ3 LYS 14 HZ3 LYS 14 -8.491 -5.392 3.675 113 H PHE 15 H PHE 15 -5.892 0.108 0.220 114 HA PHE 15 HA PHE 15 -8.325 0.687 1.722 115 HB2 PHE 15 HB2 PHE 15 -5.827 1.115 2.318 116 HB3 PHE 15 HB3 PHE 15 -6.006 2.552 1.311 117 HD1 PHE 15 HD1 PHE 15 -7.714 0.743 4.115 118 HD2 PHE 15 HD2 PHE 15 -6.839 4.519 2.260 119 HE1 PHE 15 HE1 PHE 15 -8.837 1.922 5.985 120 HE2 PHE 15 HE2 PHE 15 -7.961 5.698 4.131 121 HZ PHE 15 HZ PHE 15 -8.961 4.400 5.993 122 H LYS 16 H LYS 16 -6.885 1.608 -1.295 123 HA LYS 16 HA LYS 16 -8.643 3.925 -1.668 124 HB2 LYS 16 HB2 LYS 16 -6.289 3.808 -2.484 125 HB3 LYS 16 HB3 LYS 16 -6.756 2.483 -3.551 126 HG2 LYS 16 HG2 LYS 16 -8.522 4.058 -4.513 127 HG3 LYS 16 HG3 LYS 16 -7.701 5.353 -3.640 128 HD2 LYS 16 HD2 LYS 16 -6.470 3.541 -5.736 129 HD3 LYS 16 HD3 LYS 16 -6.845 5.255 -5.922 130 HE2 LYS 16 HE2 LYS 16 -5.268 5.743 -4.016 131 HE3 LYS 16 HE3 LYS 16 -4.790 4.034 -4.052 132 HZ1 LYS 16 HZ1 LYS 16 -3.457 5.634 -5.497 133 HZ2 LYS 16 HZ2 LYS 16 -4.824 5.690 -6.503 134 HZ3 LYS 16 HZ3 LYS 16 -4.023 4.216 -6.235 135 H GLU 17 H GLU 17 -8.543 0.533 -2.422 136 HA GLU 17 HA GLU 17 -10.814 0.807 -4.305 137 HB2 GLU 17 HB2 GLU 17 -8.848 -0.494 -5.003 138 HB3 GLU 17 HB3 GLU 17 -9.008 -1.509 -3.569 139 HG2 GLU 17 HG2 GLU 17 -10.781 -2.678 -4.424 140 HG3 GLU 17 HG3 GLU 17 -11.429 -1.274 -5.273 141 H ALA 18 H ALA 18 -9.824 -0.964 -1.413 142 HA ALA 18 HA ALA 18 -12.510 -1.999 -0.920 143 HB1 ALA 18 HB1 ALA 18 -9.926 -2.755 -0.405 144 HB2 ALA 18 HB2 ALA 18 -11.334 -3.425 0.422 145 HB3 ALA 18 HB3 ALA 18 -10.420 -2.106 1.158 146 H PHE 19 H PHE 19 -10.737 0.835 -0.211 147 HA PHE 19 HA PHE 19 -11.001 2.543 1.435 148 HB2 PHE 19 HB2 PHE 19 -13.371 3.329 1.376 149 HB3 PHE 19 HB3 PHE 19 -12.753 2.940 -0.228 150 HD1 PHE 19 HD1 PHE 19 -14.762 1.581 2.608 151 HD2 PHE 19 HD2 PHE 19 -13.767 1.268 -1.558 152 HE1 PHE 19 HE1 PHE 19 -16.578 -0.074 2.300 153 HE2 PHE 19 HE2 PHE 19 -15.587 -0.388 -1.866 154 HZ PHE 19 HZ PHE 19 -16.989 -1.061 0.065 155 HN1 NH2 20 HN1 NH2 20 -11.859 -0.180 4.042 156 HN2 NH2 20 HN2 NH2 20 -11.041 -0.321 2.562 Start of MODEL 46 1 H1 ACE 1 H1 ACE 1 13.117 -2.292 0.930 2 H2 ACE 1 H2 ACE 1 14.187 -1.194 0.056 3 H3 ACE 1 H3 ACE 1 14.056 -2.880 -0.443 4 H ASP 2 H ASP 2 13.044 -2.873 -2.404 5 HA ASP 2 HA ASP 2 11.154 -0.898 -3.238 6 HB2 ASP 2 HB2 ASP 2 12.617 -2.693 -4.520 7 HB3 ASP 2 HB3 ASP 2 11.206 -3.721 -4.263 8 H TRP 3 H TRP 3 11.058 -4.000 -1.629 9 HA TRP 3 HA TRP 3 8.265 -4.486 -1.636 10 HB2 TRP 3 HB2 TRP 3 8.832 -6.180 -0.069 11 HB3 TRP 3 HB3 TRP 3 10.321 -5.965 -0.996 12 HD1 TRP 3 HD1 TRP 3 11.576 -3.507 0.150 13 HE1 TRP 3 HE1 TRP 3 12.301 -3.265 2.570 14 HE3 TRP 3 HE3 TRP 3 8.799 -7.232 2.244 15 HZ2 TRP 3 HZ2 TRP 3 11.838 -4.538 5.109 16 HZ3 TRP 3 HZ3 TRP 3 8.971 -7.706 4.670 17 HH2 TRP 3 HH2 TRP 3 10.485 -6.366 6.105 18 H PHE 4 H PHE 4 10.232 -2.254 0.144 19 HA PHE 4 HA PHE 4 8.390 -1.890 2.374 20 HB2 PHE 4 HB2 PHE 4 10.685 -1.466 2.810 21 HB3 PHE 4 HB3 PHE 4 10.883 -0.552 1.317 22 HD1 PHE 4 HD1 PHE 4 9.560 -0.472 4.755 23 HD2 PHE 4 HD2 PHE 4 10.182 1.773 1.147 24 HE1 PHE 4 HE1 PHE 4 9.038 1.625 5.973 25 HE2 PHE 4 HE2 PHE 4 9.659 3.871 2.364 26 HZ PHE 4 HZ PHE 4 9.088 3.798 4.778 27 H LYS 5 H LYS 5 9.528 0.232 -0.246 28 HA LYS 5 HA LYS 5 7.344 2.091 0.014 29 HB2 LYS 5 HB2 LYS 5 9.591 2.464 -1.074 30 HB3 LYS 5 HB3 LYS 5 9.066 1.418 -2.395 31 HG2 LYS 5 HG2 LYS 5 7.007 3.336 -1.952 32 HG3 LYS 5 HG3 LYS 5 8.541 4.207 -2.030 33 HD2 LYS 5 HD2 LYS 5 8.595 2.208 -4.056 34 HD3 LYS 5 HD3 LYS 5 7.051 3.049 -4.184 35 HE2 LYS 5 HE2 LYS 5 8.044 4.930 -4.978 36 HE3 LYS 5 HE3 LYS 5 9.281 4.891 -3.705 37 HZ1 LYS 5 HZ1 LYS 5 10.101 4.465 -6.039 38 HZ2 LYS 5 HZ2 LYS 5 9.268 2.987 -5.976 39 HZ3 LYS 5 HZ3 LYS 5 10.529 3.299 -4.882 40 H ALA 6 H ALA 6 7.720 -1.068 -1.277 41 HA ALA 6 HA ALA 6 5.454 -0.917 -3.140 42 HB1 ALA 6 HB1 ALA 6 7.256 -3.086 -2.098 43 HB2 ALA 6 HB2 ALA 6 7.298 -2.337 -3.691 44 HB3 ALA 6 HB3 ALA 6 5.962 -3.401 -3.250 45 H PHE 7 H PHE 7 5.951 -1.429 0.202 46 HA PHE 7 HA PHE 7 3.573 -3.084 0.614 47 HB2 PHE 7 HB2 PHE 7 5.805 -1.916 2.211 48 HB3 PHE 7 HB3 PHE 7 4.335 -2.377 3.064 49 HD1 PHE 7 HD1 PHE 7 4.862 -4.306 0.085 50 HD2 PHE 7 HD2 PHE 7 5.979 -3.998 4.221 51 HE1 PHE 7 HE1 PHE 7 5.591 -6.674 0.065 52 HE2 PHE 7 HE2 PHE 7 6.709 -6.367 4.201 53 HZ PHE 7 HZ PHE 7 6.516 -7.706 2.122 54 H TYR 8 H TYR 8 4.657 0.082 1.839 55 HA TYR 8 HA TYR 8 2.143 0.962 2.779 56 HB2 TYR 8 HB2 TYR 8 4.351 2.014 3.213 57 HB3 TYR 8 HB3 TYR 8 4.412 2.548 1.536 58 HD1 TYR 8 HD1 TYR 8 1.180 2.454 3.261 59 HD2 TYR 8 HD2 TYR 8 4.562 4.916 2.276 60 HE1 TYR 8 HE1 TYR 8 -0.119 4.478 3.857 61 HE2 TYR 8 HE2 TYR 8 3.260 6.938 2.874 62 HH TYR 8 HH TYR 8 0.472 7.382 2.928 63 H ASP 9 H ASP 9 3.522 0.870 -0.465 64 HA ASP 9 HA ASP 9 1.499 2.555 -1.684 65 HB2 ASP 9 HB2 ASP 9 3.800 2.115 -2.551 66 HB3 ASP 9 HB3 ASP 9 3.328 0.445 -2.863 67 H LYS 10 H LYS 10 1.997 -0.960 -1.377 68 HA LYS 10 HA LYS 10 -0.217 -1.846 -2.915 69 HB2 LYS 10 HB2 LYS 10 1.810 -2.884 -1.254 70 HB3 LYS 10 HB3 LYS 10 0.291 -3.497 -0.610 71 HG2 LYS 10 HG2 LYS 10 -0.335 -4.206 -2.939 72 HG3 LYS 10 HG3 LYS 10 1.290 -3.754 -3.455 73 HD2 LYS 10 HD2 LYS 10 1.427 -6.084 -3.014 74 HD3 LYS 10 HD3 LYS 10 2.134 -5.319 -1.590 75 HE2 LYS 10 HE2 LYS 10 -0.482 -5.399 -0.835 76 HE3 LYS 10 HE3 LYS 10 -0.389 -6.857 -1.842 77 HZ1 LYS 10 HZ1 LYS 10 0.373 -6.923 0.647 78 HZ2 LYS 10 HZ2 LYS 10 1.810 -6.277 0.011 79 HZ3 LYS 10 HZ3 LYS 10 1.232 -7.776 -0.540 80 H VAL 11 H VAL 11 -0.013 -1.651 0.652 81 HA VAL 11 HA VAL 11 -2.684 -2.165 1.271 82 HB VAL 11 HB VAL 11 -2.152 -0.819 3.334 83 HG11 VAL 11 HG11 VAL 11 -0.238 -2.219 4.009 84 HG12 VAL 11 HG12 VAL 11 0.079 -2.611 2.320 85 HG13 VAL 11 HG13 VAL 11 -1.405 -3.170 3.091 86 HG21 VAL 11 HG21 VAL 11 -0.874 1.004 2.548 87 HG22 VAL 11 HG22 VAL 11 0.171 -0.035 1.577 88 HG23 VAL 11 HG23 VAL 11 0.326 -0.023 3.333 89 H ALA 12 H ALA 12 -1.248 1.020 0.480 90 HA ALA 12 HA ALA 12 -3.587 2.571 0.896 91 HB1 ALA 12 HB1 ALA 12 -1.513 3.059 -1.225 92 HB2 ALA 12 HB2 ALA 12 -1.145 3.231 0.491 93 HB3 ALA 12 HB3 ALA 12 -2.379 4.249 -0.251 94 H GLU 13 H GLU 13 -2.664 0.508 -1.778 95 HA GLU 13 HA GLU 13 -4.759 1.579 -3.520 96 HB2 GLU 13 HB2 GLU 13 -2.400 -0.038 -3.698 97 HB3 GLU 13 HB3 GLU 13 -3.749 -0.900 -4.438 98 HG2 GLU 13 HG2 GLU 13 -4.262 1.411 -5.562 99 HG3 GLU 13 HG3 GLU 13 -2.575 1.763 -5.182 100 H LYS 14 H LYS 14 -4.350 -0.907 -1.157 101 HA LYS 14 HA LYS 14 -6.698 -2.420 -1.992 102 HB2 LYS 14 HB2 LYS 14 -4.908 -3.682 -1.033 103 HB3 LYS 14 HB3 LYS 14 -4.681 -2.503 0.258 104 HG2 LYS 14 HG2 LYS 14 -7.371 -3.741 0.100 105 HG3 LYS 14 HG3 LYS 14 -6.058 -4.812 0.591 106 HD2 LYS 14 HD2 LYS 14 -6.604 -2.112 1.854 107 HD3 LYS 14 HD3 LYS 14 -7.160 -3.648 2.521 108 HE2 LYS 14 HE2 LYS 14 -5.027 -4.301 3.154 109 HE3 LYS 14 HE3 LYS 14 -4.248 -3.375 1.854 110 HZ1 LYS 14 HZ1 LYS 14 -5.672 -2.182 4.175 111 HZ2 LYS 14 HZ2 LYS 14 -4.859 -1.332 2.949 112 HZ3 LYS 14 HZ3 LYS 14 -3.986 -2.301 4.036 113 H PHE 15 H PHE 15 -5.741 0.140 0.124 114 HA PHE 15 HA PHE 15 -8.127 0.129 1.775 115 HB2 PHE 15 HB2 PHE 15 -5.680 1.019 2.162 116 HB3 PHE 15 HB3 PHE 15 -6.286 2.457 1.342 117 HD1 PHE 15 HD1 PHE 15 -7.511 0.055 3.962 118 HD2 PHE 15 HD2 PHE 15 -7.061 4.144 2.730 119 HE1 PHE 15 HE1 PHE 15 -8.582 0.807 6.071 120 HE2 PHE 15 HE2 PHE 15 -8.130 4.898 4.837 121 HZ PHE 15 HZ PHE 15 -8.891 3.230 6.508 122 H LYS 16 H LYS 16 -6.977 1.587 -1.167 123 HA LYS 16 HA LYS 16 -9.061 3.574 -1.426 124 HB2 LYS 16 HB2 LYS 16 -7.068 2.246 -3.266 125 HB3 LYS 16 HB3 LYS 16 -8.188 3.482 -3.843 126 HG2 LYS 16 HG2 LYS 16 -7.253 5.150 -2.465 127 HG3 LYS 16 HG3 LYS 16 -6.466 3.967 -1.419 128 HD2 LYS 16 HD2 LYS 16 -4.601 4.254 -2.650 129 HD3 LYS 16 HD3 LYS 16 -5.442 3.450 -3.977 130 HE2 LYS 16 HE2 LYS 16 -6.474 6.012 -4.109 131 HE3 LYS 16 HE3 LYS 16 -4.782 6.298 -3.655 132 HZ1 LYS 16 HZ1 LYS 16 -5.799 4.692 -5.933 133 HZ2 LYS 16 HZ2 LYS 16 -4.188 4.619 -5.396 134 HZ3 LYS 16 HZ3 LYS 16 -4.820 6.076 -6.000 135 H GLU 17 H GLU 17 -8.658 0.194 -2.326 136 HA GLU 17 HA GLU 17 -11.264 0.201 -3.746 137 HB2 GLU 17 HB2 GLU 17 -10.523 -1.927 -4.591 138 HB3 GLU 17 HB3 GLU 17 -9.119 -0.861 -4.631 139 HG2 GLU 17 HG2 GLU 17 -8.562 -1.771 -2.295 140 HG3 GLU 17 HG3 GLU 17 -9.752 -3.030 -2.628 141 H ALA 18 H ALA 18 -9.783 -0.669 -0.752 142 HA ALA 18 HA ALA 18 -11.687 -2.676 0.098 143 HB1 ALA 18 HB1 ALA 18 -9.523 -2.684 1.083 144 HB2 ALA 18 HB2 ALA 18 -10.565 -2.042 2.353 145 HB3 ALA 18 HB3 ALA 18 -9.572 -0.949 1.389 146 H PHE 19 H PHE 19 -11.569 0.811 0.125 147 HA PHE 19 HA PHE 19 -14.066 0.864 1.743 148 HB2 PHE 19 HB2 PHE 19 -11.536 2.281 1.870 149 HB3 PHE 19 HB3 PHE 19 -12.903 3.391 1.794 150 HD1 PHE 19 HD1 PHE 19 -11.283 0.713 3.737 151 HD2 PHE 19 HD2 PHE 19 -14.597 3.440 3.556 152 HE1 PHE 19 HE1 PHE 19 -11.786 0.257 6.121 153 HE2 PHE 19 HE2 PHE 19 -15.099 2.986 5.941 154 HZ PHE 19 HZ PHE 19 -13.691 1.397 7.226 155 HN1 NH2 20 HN1 NH2 20 -13.740 3.280 -1.592 156 HN2 NH2 20 HN2 NH2 20 -12.341 2.891 -0.709 Start of MODEL 47 1 H1 ACE 1 H1 ACE 1 13.258 -2.614 0.542 2 H2 ACE 1 H2 ACE 1 13.533 -0.893 0.283 3 H3 ACE 1 H3 ACE 1 13.956 -2.053 -0.976 4 H ASP 2 H ASP 2 12.282 -2.998 -2.201 5 HA ASP 2 HA ASP 2 9.998 -1.377 -2.757 6 HB2 ASP 2 HB2 ASP 2 10.690 -4.280 -3.308 7 HB3 ASP 2 HB3 ASP 2 9.340 -3.432 -4.064 8 H TRP 3 H TRP 3 10.705 -3.559 -0.254 9 HA TRP 3 HA TRP 3 7.955 -4.364 0.189 10 HB2 TRP 3 HB2 TRP 3 10.214 -4.702 2.140 11 HB3 TRP 3 HB3 TRP 3 8.892 -5.823 1.775 12 HD1 TRP 3 HD1 TRP 3 9.094 -5.555 -1.393 13 HE1 TRP 3 HE1 TRP 3 11.046 -6.571 -2.667 14 HE3 TRP 3 HE3 TRP 3 12.343 -6.160 2.449 15 HZ2 TRP 3 HZ2 TRP 3 13.687 -7.608 -2.106 16 HZ3 TRP 3 HZ3 TRP 3 14.574 -7.185 2.075 17 HH2 TRP 3 HH2 TRP 3 15.248 -7.913 -0.197 18 H PHE 4 H PHE 4 10.213 -1.964 1.158 19 HA PHE 4 HA PHE 4 8.672 -0.923 3.382 20 HB2 PHE 4 HB2 PHE 4 11.126 -0.685 3.092 21 HB3 PHE 4 HB3 PHE 4 10.850 0.236 1.616 22 HD1 PHE 4 HD1 PHE 4 8.810 0.454 4.711 23 HD2 PHE 4 HD2 PHE 4 11.804 2.327 2.267 24 HE1 PHE 4 HE1 PHE 4 8.604 2.531 6.050 25 HE2 PHE 4 HE2 PHE 4 11.602 4.401 3.606 26 HZ PHE 4 HZ PHE 4 10.000 4.505 5.498 27 H LYS 5 H LYS 5 9.412 0.226 0.081 28 HA LYS 5 HA LYS 5 7.078 2.011 0.173 29 HB2 LYS 5 HB2 LYS 5 8.102 2.991 -1.829 30 HB3 LYS 5 HB3 LYS 5 9.286 2.838 -0.532 31 HG2 LYS 5 HG2 LYS 5 10.398 1.073 -1.577 32 HG3 LYS 5 HG3 LYS 5 8.987 0.621 -2.533 33 HD2 LYS 5 HD2 LYS 5 9.359 2.246 -4.124 34 HD3 LYS 5 HD3 LYS 5 10.120 3.343 -2.974 35 HE2 LYS 5 HE2 LYS 5 11.747 0.985 -3.163 36 HE3 LYS 5 HE3 LYS 5 11.417 1.586 -4.801 37 HZ1 LYS 5 HZ1 LYS 5 12.563 3.066 -2.505 38 HZ2 LYS 5 HZ2 LYS 5 11.872 3.871 -3.833 39 HZ3 LYS 5 HZ3 LYS 5 13.221 2.860 -4.056 40 H ALA 6 H ALA 6 8.120 -0.907 -1.764 41 HA ALA 6 HA ALA 6 5.912 -0.519 -3.588 42 HB1 ALA 6 HB1 ALA 6 8.149 -2.063 -3.560 43 HB2 ALA 6 HB2 ALA 6 6.802 -2.279 -4.678 44 HB3 ALA 6 HB3 ALA 6 6.897 -3.258 -3.213 45 H PHE 7 H PHE 7 6.170 -1.965 -0.366 46 HA PHE 7 HA PHE 7 3.575 -3.316 -0.709 47 HB2 PHE 7 HB2 PHE 7 5.594 -2.999 1.454 48 HB3 PHE 7 HB3 PHE 7 3.975 -3.509 1.890 49 HD1 PHE 7 HD1 PHE 7 3.286 -5.102 -0.584 50 HD2 PHE 7 HD2 PHE 7 6.843 -4.992 1.823 51 HE1 PHE 7 HE1 PHE 7 3.831 -7.416 -1.281 52 HE2 PHE 7 HE2 PHE 7 7.383 -7.311 1.131 53 HZ PHE 7 HZ PHE 7 5.878 -8.523 -0.423 54 H TYR 8 H TYR 8 4.857 -0.492 1.121 55 HA TYR 8 HA TYR 8 2.427 0.311 2.329 56 HB2 TYR 8 HB2 TYR 8 4.335 1.476 3.009 57 HB3 TYR 8 HB3 TYR 8 4.943 1.639 1.363 58 HD1 TYR 8 HD1 TYR 8 3.898 3.300 -0.197 59 HD2 TYR 8 HD2 TYR 8 2.879 3.129 3.974 60 HE1 TYR 8 HE1 TYR 8 2.902 5.568 -0.346 61 HE2 TYR 8 HE2 TYR 8 1.883 5.397 3.822 62 HH TYR 8 HH TYR 8 2.437 7.521 1.942 63 H ASP 9 H ASP 9 3.583 0.720 -0.976 64 HA ASP 9 HA ASP 9 1.518 2.578 -1.786 65 HB2 ASP 9 HB2 ASP 9 3.925 1.882 -2.712 66 HB3 ASP 9 HB3 ASP 9 2.945 0.801 -3.703 67 H LYS 10 H LYS 10 2.095 -0.875 -2.532 68 HA LYS 10 HA LYS 10 -0.265 -1.443 -3.936 69 HB2 LYS 10 HB2 LYS 10 1.802 -2.837 -2.427 70 HB3 LYS 10 HB3 LYS 10 0.253 -3.679 -2.368 71 HG2 LYS 10 HG2 LYS 10 0.264 -3.095 -4.975 72 HG3 LYS 10 HG3 LYS 10 2.009 -3.105 -4.711 73 HD2 LYS 10 HD2 LYS 10 0.945 -5.359 -3.344 74 HD3 LYS 10 HD3 LYS 10 0.230 -5.346 -4.956 75 HE2 LYS 10 HE2 LYS 10 2.579 -5.003 -5.878 76 HE3 LYS 10 HE3 LYS 10 3.176 -5.356 -4.242 77 HZ1 LYS 10 HZ1 LYS 10 1.669 -7.368 -4.335 78 HZ2 LYS 10 HZ2 LYS 10 3.055 -7.433 -5.314 79 HZ3 LYS 10 HZ3 LYS 10 1.541 -7.091 -6.002 80 H VAL 11 H VAL 11 0.251 -1.806 -0.398 81 HA VAL 11 HA VAL 11 -2.353 -2.581 0.320 82 HB VAL 11 HB VAL 11 -1.717 -1.426 2.507 83 HG11 VAL 11 HG11 VAL 11 -0.557 -3.659 1.134 84 HG12 VAL 11 HG12 VAL 11 -0.789 -3.442 2.870 85 HG13 VAL 11 HG13 VAL 11 0.698 -2.883 2.101 86 HG21 VAL 11 HG21 VAL 11 0.309 -0.309 0.663 87 HG22 VAL 11 HG22 VAL 11 0.958 -0.927 2.181 88 HG23 VAL 11 HG23 VAL 11 -0.285 0.322 2.197 89 H ALA 12 H ALA 12 -1.054 0.735 -0.055 90 HA ALA 12 HA ALA 12 -3.349 2.206 0.669 91 HB1 ALA 12 HB1 ALA 12 -1.798 3.096 -1.687 92 HB2 ALA 12 HB2 ALA 12 -0.856 2.728 -0.241 93 HB3 ALA 12 HB3 ALA 12 -2.132 3.944 -0.178 94 H GLU 13 H GLU 13 -2.626 0.443 -2.293 95 HA GLU 13 HA GLU 13 -4.844 1.508 -3.804 96 HB2 GLU 13 HB2 GLU 13 -2.788 0.432 -4.740 97 HB3 GLU 13 HB3 GLU 13 -3.321 -1.102 -4.054 98 HG2 GLU 13 HG2 GLU 13 -3.894 -0.709 -6.521 99 HG3 GLU 13 HG3 GLU 13 -5.230 -1.192 -5.478 100 H LYS 14 H LYS 14 -4.379 -1.022 -1.456 101 HA LYS 14 HA LYS 14 -6.926 -2.320 -1.952 102 HB2 LYS 14 HB2 LYS 14 -4.987 -2.478 0.379 103 HB3 LYS 14 HB3 LYS 14 -6.228 -3.665 -0.025 104 HG2 LYS 14 HG2 LYS 14 -5.106 -4.145 -2.157 105 HG3 LYS 14 HG3 LYS 14 -3.880 -2.928 -1.800 106 HD2 LYS 14 HD2 LYS 14 -2.755 -4.766 -1.004 107 HD3 LYS 14 HD3 LYS 14 -3.683 -4.393 0.450 108 HE2 LYS 14 HE2 LYS 14 -4.402 -6.559 0.275 109 HE3 LYS 14 HE3 LYS 14 -5.469 -5.929 -0.994 110 HZ1 LYS 14 HZ1 LYS 14 -4.343 -7.319 -2.328 111 HZ2 LYS 14 HZ2 LYS 14 -3.051 -7.495 -1.238 112 HZ3 LYS 14 HZ3 LYS 14 -3.110 -6.154 -2.279 113 H PHE 15 H PHE 15 -5.565 0.233 -0.009 114 HA PHE 15 HA PHE 15 -7.721 0.467 1.894 115 HB2 PHE 15 HB2 PHE 15 -5.249 1.783 1.154 116 HB3 PHE 15 HB3 PHE 15 -6.513 2.969 1.468 117 HD1 PHE 15 HD1 PHE 15 -5.325 -0.284 2.948 118 HD2 PHE 15 HD2 PHE 15 -6.679 3.735 3.639 119 HE1 PHE 15 HE1 PHE 15 -5.043 -0.606 5.391 120 HE2 PHE 15 HE2 PHE 15 -6.395 3.413 6.079 121 HZ PHE 15 HZ PHE 15 -5.578 1.241 6.957 122 H LYS 16 H LYS 16 -6.993 1.713 -1.297 123 HA LYS 16 HA LYS 16 -9.217 3.560 -1.448 124 HB2 LYS 16 HB2 LYS 16 -6.934 3.143 -2.836 125 HB3 LYS 16 HB3 LYS 16 -8.083 2.318 -3.890 126 HG2 LYS 16 HG2 LYS 16 -9.127 4.873 -2.961 127 HG3 LYS 16 HG3 LYS 16 -7.598 5.068 -3.818 128 HD2 LYS 16 HD2 LYS 16 -8.947 3.219 -5.376 129 HD3 LYS 16 HD3 LYS 16 -10.231 4.315 -4.859 130 HE2 LYS 16 HE2 LYS 16 -7.620 5.417 -5.906 131 HE3 LYS 16 HE3 LYS 16 -8.918 4.939 -7.019 132 HZ1 LYS 16 HZ1 LYS 16 -10.416 6.408 -6.024 133 HZ2 LYS 16 HZ2 LYS 16 -8.979 7.311 -6.123 134 HZ3 LYS 16 HZ3 LYS 16 -9.452 6.619 -4.644 135 H GLU 17 H GLU 17 -8.712 0.153 -2.066 136 HA GLU 17 HA GLU 17 -11.418 -0.144 -3.237 137 HB2 GLU 17 HB2 GLU 17 -8.828 -1.486 -3.364 138 HB3 GLU 17 HB3 GLU 17 -10.169 -2.611 -3.150 139 HG2 GLU 17 HG2 GLU 17 -10.208 -0.425 -5.237 140 HG3 GLU 17 HG3 GLU 17 -9.575 -2.039 -5.567 141 H ALA 18 H ALA 18 -9.864 -0.255 -0.271 142 HA ALA 18 HA ALA 18 -11.433 -2.444 0.891 143 HB1 ALA 18 HB1 ALA 18 -10.088 -1.479 2.946 144 HB2 ALA 18 HB2 ALA 18 -9.229 -0.566 1.706 145 HB3 ALA 18 HB3 ALA 18 -9.214 -2.328 1.670 146 H PHE 19 H PHE 19 -11.494 1.025 0.609 147 HA PHE 19 HA PHE 19 -13.488 1.360 2.748 148 HB2 PHE 19 HB2 PHE 19 -12.064 3.188 0.812 149 HB3 PHE 19 HB3 PHE 19 -13.293 3.769 1.931 150 HD1 PHE 19 HD1 PHE 19 -12.323 1.504 4.058 151 HD2 PHE 19 HD2 PHE 19 -10.442 4.720 1.914 152 HE1 PHE 19 HE1 PHE 19 -10.615 1.692 5.837 153 HE2 PHE 19 HE2 PHE 19 -8.732 4.904 3.698 154 HZ PHE 19 HZ PHE 19 -8.818 3.392 5.659 155 HN1 NH2 20 HN1 NH2 20 -16.281 2.268 0.603 156 HN2 NH2 20 HN2 NH2 20 -15.531 2.720 2.056 Start of MODEL 48 1 H1 ACE 1 H1 ACE 1 12.763 -0.424 1.510 2 H2 ACE 1 H2 ACE 1 13.923 -1.547 0.801 3 H3 ACE 1 H3 ACE 1 12.616 -2.154 1.816 4 H ASP 2 H ASP 2 12.986 -3.135 -0.785 5 HA ASP 2 HA ASP 2 11.335 -1.837 -2.730 6 HB2 ASP 2 HB2 ASP 2 11.398 -4.132 -3.750 7 HB3 ASP 2 HB3 ASP 2 13.004 -3.600 -3.249 8 H TRP 3 H TRP 3 10.956 -4.099 -0.106 9 HA TRP 3 HA TRP 3 8.224 -4.804 -0.490 10 HB2 TRP 3 HB2 TRP 3 8.510 -5.874 1.612 11 HB3 TRP 3 HB3 TRP 3 10.153 -5.822 0.965 12 HD1 TRP 3 HD1 TRP 3 11.012 -2.965 1.455 13 HE1 TRP 3 HE1 TRP 3 11.234 -1.940 3.772 14 HE3 TRP 3 HE3 TRP 3 8.127 -6.225 4.123 15 HZ2 TRP 3 HZ2 TRP 3 10.379 -2.460 6.465 16 HZ3 TRP 3 HZ3 TRP 3 7.868 -5.946 6.573 17 HH2 TRP 3 HH2 TRP 3 8.984 -4.068 7.745 18 H PHE 4 H PHE 4 9.758 -1.947 0.723 19 HA PHE 4 HA PHE 4 7.526 -1.053 2.368 20 HB2 PHE 4 HB2 PHE 4 10.155 -0.581 2.376 21 HB3 PHE 4 HB3 PHE 4 9.663 0.751 1.328 22 HD1 PHE 4 HD1 PHE 4 7.232 1.782 2.284 23 HD2 PHE 4 HD2 PHE 4 10.433 0.082 4.587 24 HE1 PHE 4 HE1 PHE 4 6.477 3.058 4.269 25 HE2 PHE 4 HE2 PHE 4 9.679 1.358 6.575 26 HZ PHE 4 HZ PHE 4 7.700 2.844 6.417 27 H LYS 5 H LYS 5 9.147 0.329 -0.465 28 HA LYS 5 HA LYS 5 6.976 1.978 -1.279 29 HB2 LYS 5 HB2 LYS 5 9.479 1.799 -2.037 30 HB3 LYS 5 HB3 LYS 5 8.871 0.601 -3.180 31 HG2 LYS 5 HG2 LYS 5 8.865 2.754 -4.291 32 HG3 LYS 5 HG3 LYS 5 7.190 2.308 -3.962 33 HD2 LYS 5 HD2 LYS 5 8.300 3.716 -1.694 34 HD3 LYS 5 HD3 LYS 5 8.508 4.673 -3.160 35 HE2 LYS 5 HE2 LYS 5 5.852 3.377 -2.867 36 HE3 LYS 5 HE3 LYS 5 6.203 4.680 -1.715 37 HZ1 LYS 5 HZ1 LYS 5 5.570 5.953 -3.464 38 HZ2 LYS 5 HZ2 LYS 5 5.989 4.784 -4.624 39 HZ3 LYS 5 HZ3 LYS 5 7.192 5.751 -3.912 40 H ALA 6 H ALA 6 7.582 -1.436 -1.396 41 HA ALA 6 HA ALA 6 5.629 -2.037 -3.490 42 HB1 ALA 6 HB1 ALA 6 6.070 -4.383 -2.546 43 HB2 ALA 6 HB2 ALA 6 7.215 -3.595 -1.461 44 HB3 ALA 6 HB3 ALA 6 7.463 -3.524 -3.205 45 H PHE 7 H PHE 7 5.581 -1.496 -0.073 46 HA PHE 7 HA PHE 7 2.986 -2.805 0.281 47 HB2 PHE 7 HB2 PHE 7 4.942 -1.304 2.020 48 HB3 PHE 7 HB3 PHE 7 3.360 -1.795 2.618 49 HD1 PHE 7 HD1 PHE 7 4.305 -4.152 0.204 50 HD2 PHE 7 HD2 PHE 7 5.168 -2.967 4.241 51 HE1 PHE 7 HE1 PHE 7 5.183 -6.421 0.683 52 HE2 PHE 7 HE2 PHE 7 6.043 -5.237 4.719 53 HZ PHE 7 HZ PHE 7 6.051 -6.962 2.941 54 H TYR 8 H TYR 8 4.205 0.405 1.162 55 HA TYR 8 HA TYR 8 1.871 1.845 1.365 56 HB2 TYR 8 HB2 TYR 8 4.621 2.320 0.897 57 HB3 TYR 8 HB3 TYR 8 3.742 3.314 -0.262 58 HD1 TYR 8 HD1 TYR 8 2.833 2.252 3.212 59 HD2 TYR 8 HD2 TYR 8 3.782 5.503 0.575 60 HE1 TYR 8 HE1 TYR 8 2.325 3.867 5.024 61 HE2 TYR 8 HE2 TYR 8 3.269 7.121 2.382 62 HH TYR 8 HH TYR 8 1.711 7.013 4.567 63 H ASP 9 H ASP 9 3.409 0.757 -1.638 64 HA ASP 9 HA ASP 9 1.667 2.195 -3.417 65 HB2 ASP 9 HB2 ASP 9 3.899 1.177 -3.939 66 HB3 ASP 9 HB3 ASP 9 3.161 -0.420 -3.803 67 H LYS 10 H LYS 10 1.720 -1.266 -2.481 68 HA LYS 10 HA LYS 10 -0.871 -1.776 -3.631 69 HB2 LYS 10 HB2 LYS 10 1.334 -3.192 -2.602 70 HB3 LYS 10 HB3 LYS 10 -0.094 -3.744 -1.722 71 HG2 LYS 10 HG2 LYS 10 -1.261 -4.230 -3.784 72 HG3 LYS 10 HG3 LYS 10 0.034 -3.508 -4.739 73 HD2 LYS 10 HD2 LYS 10 1.534 -5.288 -3.495 74 HD3 LYS 10 HD3 LYS 10 -0.005 -6.122 -3.271 75 HE2 LYS 10 HE2 LYS 10 1.311 -5.344 -5.889 76 HE3 LYS 10 HE3 LYS 10 0.828 -6.965 -5.348 77 HZ1 LYS 10 HZ1 LYS 10 -1.485 -5.928 -5.126 78 HZ2 LYS 10 HZ2 LYS 10 -0.935 -6.295 -6.691 79 HZ3 LYS 10 HZ3 LYS 10 -0.894 -4.692 -6.127 80 H VAL 11 H VAL 11 0.124 -1.606 -0.136 81 HA VAL 11 HA VAL 11 -2.502 -2.116 0.830 82 HB VAL 11 HB VAL 11 -1.558 -0.643 2.832 83 HG11 VAL 11 HG11 VAL 11 -1.251 -3.390 1.976 84 HG12 VAL 11 HG12 VAL 11 -1.480 -2.748 3.600 85 HG13 VAL 11 HG13 VAL 11 0.143 -2.878 2.927 86 HG21 VAL 11 HG21 VAL 11 1.037 -1.473 1.581 87 HG22 VAL 11 HG22 VAL 11 0.746 -0.280 2.846 88 HG23 VAL 11 HG23 VAL 11 0.340 0.097 1.169 89 H ALA 12 H ALA 12 -0.920 1.036 0.177 90 HA ALA 12 HA ALA 12 -3.119 2.654 0.960 91 HB1 ALA 12 HB1 ALA 12 -1.971 4.367 -0.211 92 HB2 ALA 12 HB2 ALA 12 -1.271 3.217 -1.350 93 HB3 ALA 12 HB3 ALA 12 -0.708 3.260 0.320 94 H GLU 13 H GLU 13 -2.493 0.835 -1.981 95 HA GLU 13 HA GLU 13 -4.687 2.025 -3.462 96 HB2 GLU 13 HB2 GLU 13 -2.517 0.132 -3.799 97 HB3 GLU 13 HB3 GLU 13 -3.997 -0.453 -4.557 98 HG2 GLU 13 HG2 GLU 13 -2.526 0.990 -6.042 99 HG3 GLU 13 HG3 GLU 13 -4.199 1.531 -5.891 100 H LYS 14 H LYS 14 -4.302 -0.601 -1.204 101 HA LYS 14 HA LYS 14 -6.915 -1.744 -1.880 102 HB2 LYS 14 HB2 LYS 14 -4.544 -2.510 -0.203 103 HB3 LYS 14 HB3 LYS 14 -6.093 -3.315 0.056 104 HG2 LYS 14 HG2 LYS 14 -5.993 -4.436 -1.933 105 HG3 LYS 14 HG3 LYS 14 -5.231 -3.085 -2.771 106 HD2 LYS 14 HD2 LYS 14 -3.113 -3.781 -2.254 107 HD3 LYS 14 HD3 LYS 14 -3.593 -4.419 -0.681 108 HE2 LYS 14 HE2 LYS 14 -4.951 -6.035 -2.526 109 HE3 LYS 14 HE3 LYS 14 -3.327 -5.832 -3.212 110 HZ1 LYS 14 HZ1 LYS 14 -2.917 -7.486 -1.706 111 HZ2 LYS 14 HZ2 LYS 14 -4.126 -6.973 -0.629 112 HZ3 LYS 14 HZ3 LYS 14 -2.649 -6.139 -0.711 113 H PHE 15 H PHE 15 -5.484 0.500 0.238 114 HA PHE 15 HA PHE 15 -7.426 0.165 2.368 115 HB2 PHE 15 HB2 PHE 15 -5.101 1.834 1.688 116 HB3 PHE 15 HB3 PHE 15 -6.346 2.691 2.592 117 HD1 PHE 15 HD1 PHE 15 -7.426 1.048 4.539 118 HD2 PHE 15 HD2 PHE 15 -3.420 0.912 2.994 119 HE1 PHE 15 HE1 PHE 15 -6.653 -0.033 6.635 120 HE2 PHE 15 HE2 PHE 15 -2.650 -0.170 5.088 121 HZ PHE 15 HZ PHE 15 -4.264 -0.639 6.909 122 H LYS 16 H LYS 16 -6.915 2.196 -0.440 123 HA LYS 16 HA LYS 16 -9.386 3.710 -0.026 124 HB2 LYS 16 HB2 LYS 16 -7.100 4.383 -1.138 125 HB3 LYS 16 HB3 LYS 16 -7.797 3.618 -2.566 126 HG2 LYS 16 HG2 LYS 16 -9.785 5.070 -2.372 127 HG3 LYS 16 HG3 LYS 16 -9.064 5.857 -0.968 128 HD2 LYS 16 HD2 LYS 16 -7.067 6.390 -2.482 129 HD3 LYS 16 HD3 LYS 16 -8.100 5.914 -3.831 130 HE2 LYS 16 HE2 LYS 16 -9.215 7.859 -1.842 131 HE3 LYS 16 HE3 LYS 16 -8.037 8.453 -3.027 132 HZ1 LYS 16 HZ1 LYS 16 -9.410 8.025 -4.750 133 HZ2 LYS 16 HZ2 LYS 16 -10.631 8.152 -3.576 134 HZ3 LYS 16 HZ3 LYS 16 -10.053 6.624 -4.046 135 H GLU 17 H GLU 17 -8.320 0.820 -1.630 136 HA GLU 17 HA GLU 17 -10.723 0.711 -3.336 137 HB2 GLU 17 HB2 GLU 17 -8.610 0.056 -4.311 138 HB3 GLU 17 HB3 GLU 17 -8.288 -1.046 -2.970 139 HG2 GLU 17 HG2 GLU 17 -10.244 -2.403 -3.601 140 HG3 GLU 17 HG3 GLU 17 -10.580 -1.303 -4.940 141 H ALA 18 H ALA 18 -9.127 -1.453 -0.980 142 HA ALA 18 HA ALA 18 -11.265 -3.256 -0.625 143 HB1 ALA 18 HB1 ALA 18 -9.427 -2.289 1.577 144 HB2 ALA 18 HB2 ALA 18 -8.818 -3.251 0.229 145 HB3 ALA 18 HB3 ALA 18 -10.039 -3.923 1.309 146 H PHE 19 H PHE 19 -10.733 -0.013 0.677 147 HA PHE 19 HA PHE 19 -13.391 -0.188 2.015 148 HB2 PHE 19 HB2 PHE 19 -10.751 0.532 2.961 149 HB3 PHE 19 HB3 PHE 19 -11.897 1.850 3.212 150 HD1 PHE 19 HD1 PHE 19 -12.665 -1.789 3.146 151 HD2 PHE 19 HD2 PHE 19 -12.241 1.726 5.573 152 HE1 PHE 19 HE1 PHE 19 -13.640 -3.008 5.073 153 HE2 PHE 19 HE2 PHE 19 -13.216 0.507 7.504 154 HZ PHE 19 HZ PHE 19 -13.915 -1.859 7.251 155 HN1 NH2 20 HN1 NH2 20 -13.744 2.280 -0.712 156 HN2 NH2 20 HN2 NH2 20 -13.701 0.592 -0.522 Start of MODEL 49 1 H1 ACE 1 H1 ACE 1 14.092 -1.250 0.533 2 H2 ACE 1 H2 ACE 1 13.888 -2.850 -0.180 3 H3 ACE 1 H3 ACE 1 12.828 -2.329 1.130 4 H ASP 2 H ASP 2 13.106 -2.581 -2.205 5 HA ASP 2 HA ASP 2 11.439 -0.342 -2.971 6 HB2 ASP 2 HB2 ASP 2 13.115 -1.736 -4.367 7 HB3 ASP 2 HB3 ASP 2 11.845 -2.958 -4.433 8 H TRP 3 H TRP 3 11.187 -3.649 -1.975 9 HA TRP 3 HA TRP 3 8.394 -4.064 -2.455 10 HB2 TRP 3 HB2 TRP 3 8.845 -6.000 -0.896 11 HB3 TRP 3 HB3 TRP 3 10.040 -5.876 -2.194 12 HD1 TRP 3 HD1 TRP 3 9.572 -4.358 1.306 13 HE1 TRP 3 HE1 TRP 3 11.830 -4.200 2.428 14 HE3 TRP 3 HE3 TRP 3 12.496 -6.420 -2.340 15 HZ2 TRP 3 HZ2 TRP 3 14.571 -4.942 1.930 16 HZ3 TRP 3 HZ3 TRP 3 14.936 -6.705 -1.974 17 HH2 TRP 3 HH2 TRP 3 15.975 -5.968 0.157 18 H PHE 4 H PHE 4 10.263 -2.351 -0.114 19 HA PHE 4 HA PHE 4 8.416 -2.398 2.115 20 HB2 PHE 4 HB2 PHE 4 11.038 -1.461 1.408 21 HB3 PHE 4 HB3 PHE 4 10.132 -0.129 2.121 22 HD1 PHE 4 HD1 PHE 4 8.336 -1.733 3.956 23 HD2 PHE 4 HD2 PHE 4 12.556 -1.972 3.180 24 HE1 PHE 4 HE1 PHE 4 8.701 -2.682 6.217 25 HE2 PHE 4 HE2 PHE 4 12.917 -2.927 5.442 26 HZ PHE 4 HZ PHE 4 10.991 -3.282 6.958 27 H LYS 5 H LYS 5 9.550 0.227 0.039 28 HA LYS 5 HA LYS 5 7.374 2.016 0.515 29 HB2 LYS 5 HB2 LYS 5 9.598 1.606 -1.391 30 HB3 LYS 5 HB3 LYS 5 8.241 2.525 -2.038 31 HG2 LYS 5 HG2 LYS 5 9.822 3.159 0.469 32 HG3 LYS 5 HG3 LYS 5 9.829 4.072 -1.037 33 HD2 LYS 5 HD2 LYS 5 7.609 3.814 0.988 34 HD3 LYS 5 HD3 LYS 5 8.339 5.283 0.338 35 HE2 LYS 5 HE2 LYS 5 7.412 4.510 -1.955 36 HE3 LYS 5 HE3 LYS 5 6.399 3.399 -1.016 37 HZ1 LYS 5 HZ1 LYS 5 6.209 6.251 -1.264 38 HZ2 LYS 5 HZ2 LYS 5 6.246 5.746 0.357 39 HZ3 LYS 5 HZ3 LYS 5 5.062 5.139 -0.696 40 H ALA 6 H ALA 6 7.772 -0.899 -1.291 41 HA ALA 6 HA ALA 6 5.462 -0.467 -3.045 42 HB1 ALA 6 HB1 ALA 6 6.083 -2.946 -3.502 43 HB2 ALA 6 HB2 ALA 6 7.462 -2.603 -2.469 44 HB3 ALA 6 HB3 ALA 6 7.239 -1.695 -3.957 45 H PHE 7 H PHE 7 5.982 -1.450 0.161 46 HA PHE 7 HA PHE 7 3.718 -3.297 0.305 47 HB2 PHE 7 HB2 PHE 7 6.018 -2.470 1.887 48 HB3 PHE 7 HB3 PHE 7 4.555 -2.586 2.865 49 HD1 PHE 7 HD1 PHE 7 3.033 -4.741 1.843 50 HD2 PHE 7 HD2 PHE 7 7.306 -4.404 2.081 51 HE1 PHE 7 HE1 PHE 7 3.226 -7.210 1.869 52 HE2 PHE 7 HE2 PHE 7 7.502 -6.873 2.110 53 HZ PHE 7 HZ PHE 7 5.459 -8.278 2.003 54 H TYR 8 H TYR 8 4.596 -0.295 2.020 55 HA TYR 8 HA TYR 8 1.999 0.333 2.951 56 HB2 TYR 8 HB2 TYR 8 4.289 1.363 3.480 57 HB3 TYR 8 HB3 TYR 8 4.065 2.333 2.026 58 HD1 TYR 8 HD1 TYR 8 1.710 3.521 1.827 59 HD2 TYR 8 HD2 TYR 8 3.467 2.187 5.511 60 HE1 TYR 8 HE1 TYR 8 0.258 5.088 3.085 61 HE2 TYR 8 HE2 TYR 8 2.015 3.756 6.772 62 HH TYR 8 HH TYR 8 -0.569 4.932 5.945 63 H ASP 9 H ASP 9 3.539 0.748 -0.186 64 HA ASP 9 HA ASP 9 1.564 2.523 -1.323 65 HB2 ASP 9 HB2 ASP 9 3.733 2.309 -2.334 66 HB3 ASP 9 HB3 ASP 9 3.583 0.553 -2.428 67 H LYS 10 H LYS 10 2.032 -1.023 -1.381 68 HA LYS 10 HA LYS 10 -0.180 -1.734 -3.005 69 HB2 LYS 10 HB2 LYS 10 1.460 -3.007 -0.847 70 HB3 LYS 10 HB3 LYS 10 0.015 -3.847 -1.414 71 HG2 LYS 10 HG2 LYS 10 0.832 -3.956 -3.651 72 HG3 LYS 10 HG3 LYS 10 2.115 -2.794 -3.317 73 HD2 LYS 10 HD2 LYS 10 3.477 -4.370 -2.403 74 HD3 LYS 10 HD3 LYS 10 2.146 -5.181 -1.579 75 HE2 LYS 10 HE2 LYS 10 2.170 -5.398 -4.551 76 HE3 LYS 10 HE3 LYS 10 3.421 -6.304 -3.675 77 HZ1 LYS 10 HZ1 LYS 10 1.753 -7.779 -3.393 78 HZ2 LYS 10 HZ2 LYS 10 0.529 -6.622 -3.626 79 HZ3 LYS 10 HZ3 LYS 10 1.309 -6.749 -2.121 80 H VAL 11 H VAL 11 -0.031 -1.873 0.571 81 HA VAL 11 HA VAL 11 -2.705 -2.325 1.165 82 HB VAL 11 HB VAL 11 -2.046 -0.370 2.992 83 HG11 VAL 11 HG11 VAL 11 -2.171 -3.230 2.830 84 HG12 VAL 11 HG12 VAL 11 -2.441 -2.188 4.227 85 HG13 VAL 11 HG13 VAL 11 -0.815 -2.764 3.860 86 HG21 VAL 11 HG21 VAL 11 0.207 -0.257 1.689 87 HG22 VAL 11 HG22 VAL 11 0.545 -1.813 2.443 88 HG23 VAL 11 HG23 VAL 11 0.271 -0.387 3.445 89 H ALA 12 H ALA 12 -1.253 0.857 0.406 90 HA ALA 12 HA ALA 12 -3.556 2.469 0.634 91 HB1 ALA 12 HB1 ALA 12 -1.204 3.175 0.164 92 HB2 ALA 12 HB2 ALA 12 -2.379 3.929 -0.915 93 HB3 ALA 12 HB3 ALA 12 -1.399 2.576 -1.481 94 H GLU 13 H GLU 13 -2.575 0.246 -1.930 95 HA GLU 13 HA GLU 13 -4.649 0.985 -3.805 96 HB2 GLU 13 HB2 GLU 13 -3.079 -1.590 -3.426 97 HB3 GLU 13 HB3 GLU 13 -3.935 -1.115 -4.893 98 HG2 GLU 13 HG2 GLU 13 -1.776 0.624 -3.695 99 HG3 GLU 13 HG3 GLU 13 -1.395 -0.677 -4.824 100 H LYS 14 H LYS 14 -4.408 -1.115 -1.014 101 HA LYS 14 HA LYS 14 -6.931 -2.464 -1.536 102 HB2 LYS 14 HB2 LYS 14 -4.590 -2.728 0.165 103 HB3 LYS 14 HB3 LYS 14 -6.084 -2.931 1.079 104 HG2 LYS 14 HG2 LYS 14 -5.891 -4.315 -1.553 105 HG3 LYS 14 HG3 LYS 14 -4.947 -4.978 -0.218 106 HD2 LYS 14 HD2 LYS 14 -7.933 -4.439 -0.189 107 HD3 LYS 14 HD3 LYS 14 -7.168 -6.024 -0.279 108 HE2 LYS 14 HE2 LYS 14 -5.950 -4.885 1.945 109 HE3 LYS 14 HE3 LYS 14 -7.634 -4.332 2.068 110 HZ1 LYS 14 HZ1 LYS 14 -7.082 -6.649 2.971 111 HZ2 LYS 14 HZ2 LYS 14 -6.989 -7.124 1.343 112 HZ3 LYS 14 HZ3 LYS 14 -8.441 -6.498 1.969 113 H PHE 15 H PHE 15 -5.755 0.402 -0.082 114 HA PHE 15 HA PHE 15 -7.977 0.707 1.781 115 HB2 PHE 15 HB2 PHE 15 -5.655 2.384 0.836 116 HB3 PHE 15 HB3 PHE 15 -6.899 3.063 1.883 117 HD1 PHE 15 HD1 PHE 15 -5.970 -0.500 2.143 118 HD2 PHE 15 HD2 PHE 15 -5.312 3.443 3.722 119 HE1 PHE 15 HE1 PHE 15 -4.853 -1.481 4.118 120 HE2 PHE 15 HE2 PHE 15 -4.191 2.455 5.700 121 HZ PHE 15 HZ PHE 15 -3.961 -0.006 5.900 122 H LYS 16 H LYS 16 -7.023 1.606 -1.427 123 HA LYS 16 HA LYS 16 -9.127 3.521 -1.956 124 HB2 LYS 16 HB2 LYS 16 -7.330 1.782 -3.670 125 HB3 LYS 16 HB3 LYS 16 -8.400 3.014 -4.334 126 HG2 LYS 16 HG2 LYS 16 -7.000 4.315 -2.281 127 HG3 LYS 16 HG3 LYS 16 -5.791 3.326 -3.102 128 HD2 LYS 16 HD2 LYS 16 -7.208 4.344 -5.222 129 HD3 LYS 16 HD3 LYS 16 -7.254 5.687 -4.080 130 HE2 LYS 16 HE2 LYS 16 -4.973 6.032 -4.188 131 HE3 LYS 16 HE3 LYS 16 -4.624 4.312 -4.443 132 HZ1 LYS 16 HZ1 LYS 16 -4.846 6.277 -6.394 133 HZ2 LYS 16 HZ2 LYS 16 -6.229 5.302 -6.555 134 HZ3 LYS 16 HZ3 LYS 16 -4.680 4.607 -6.633 135 H GLU 17 H GLU 17 -8.658 0.043 -2.261 136 HA GLU 17 HA GLU 17 -11.280 -0.356 -3.545 137 HB2 GLU 17 HB2 GLU 17 -9.605 -1.772 -4.391 138 HB3 GLU 17 HB3 GLU 17 -8.875 -2.007 -2.804 139 HG2 GLU 17 HG2 GLU 17 -10.175 -3.801 -2.377 140 HG3 GLU 17 HG3 GLU 17 -11.635 -2.945 -2.874 141 H ALA 18 H ALA 18 -9.702 -0.623 -0.454 142 HA ALA 18 HA ALA 18 -11.511 -2.241 1.006 143 HB1 ALA 18 HB1 ALA 18 -9.462 -1.673 2.026 144 HB2 ALA 18 HB2 ALA 18 -10.596 -0.633 2.887 145 HB3 ALA 18 HB3 ALA 18 -9.617 0.026 1.582 146 H PHE 19 H PHE 19 -11.600 1.162 0.070 147 HA PHE 19 HA PHE 19 -13.954 1.808 1.646 148 HB2 PHE 19 HB2 PHE 19 -12.128 3.084 -0.312 149 HB3 PHE 19 HB3 PHE 19 -13.739 3.787 -0.161 150 HD1 PHE 19 HD1 PHE 19 -14.396 3.386 2.644 151 HD2 PHE 19 HD2 PHE 19 -10.655 4.505 0.854 152 HE1 PHE 19 HE1 PHE 19 -13.724 4.506 4.752 153 HE2 PHE 19 HE2 PHE 19 -9.986 5.625 2.964 154 HZ PHE 19 HZ PHE 19 -11.519 5.625 4.911 155 HN1 NH2 20 HN1 NH2 20 -16.390 0.540 -0.602 156 HN2 NH2 20 HN2 NH2 20 -15.791 0.552 0.986 Start of MODEL 50 1 H1 ACE 1 H1 ACE 1 13.339 -2.012 0.726 2 H2 ACE 1 H2 ACE 1 12.906 -0.491 1.507 3 H3 ACE 1 H3 ACE 1 13.872 -0.480 0.031 4 H ASP 2 H ASP 2 12.562 -2.138 -1.633 5 HA ASP 2 HA ASP 2 10.256 -0.643 -2.473 6 HB2 ASP 2 HB2 ASP 2 11.236 -3.436 -3.153 7 HB3 ASP 2 HB3 ASP 2 10.056 -2.521 -4.092 8 H TRP 3 H TRP 3 10.758 -2.890 -0.013 9 HA TRP 3 HA TRP 3 8.102 -4.069 -0.104 10 HB2 TRP 3 HB2 TRP 3 10.087 -4.274 2.154 11 HB3 TRP 3 HB3 TRP 3 8.977 -5.517 1.549 12 HD1 TRP 3 HD1 TRP 3 9.539 -5.082 -1.523 13 HE1 TRP 3 HE1 TRP 3 11.757 -5.761 -2.569 14 HE3 TRP 3 HE3 TRP 3 12.368 -5.364 2.672 15 HZ2 TRP 3 HZ2 TRP 3 14.439 -6.426 -1.716 16 HZ3 TRP 3 HZ3 TRP 3 14.757 -6.030 2.550 17 HH2 TRP 3 HH2 TRP 3 15.796 -6.563 0.361 18 H PHE 4 H PHE 4 9.864 -1.507 1.369 19 HA PHE 4 HA PHE 4 7.817 -0.822 3.319 20 HB2 PHE 4 HB2 PHE 4 10.375 0.321 2.252 21 HB3 PHE 4 HB3 PHE 4 9.311 1.345 3.216 22 HD1 PHE 4 HD1 PHE 4 8.603 0.531 5.532 23 HD2 PHE 4 HD2 PHE 4 11.771 -1.292 3.273 24 HE1 PHE 4 HE1 PHE 4 9.473 -0.527 7.601 25 HE2 PHE 4 HE2 PHE 4 12.639 -2.348 5.342 26 HZ PHE 4 HZ PHE 4 11.489 -1.968 7.506 27 H LYS 5 H LYS 5 9.005 0.406 0.209 28 HA LYS 5 HA LYS 5 6.739 2.241 -0.054 29 HB2 LYS 5 HB2 LYS 5 9.191 2.717 -0.530 30 HB3 LYS 5 HB3 LYS 5 8.998 1.723 -1.976 31 HG2 LYS 5 HG2 LYS 5 7.638 3.260 -3.020 32 HG3 LYS 5 HG3 LYS 5 6.963 3.853 -1.501 33 HD2 LYS 5 HD2 LYS 5 9.828 4.358 -2.339 34 HD3 LYS 5 HD3 LYS 5 8.511 5.475 -2.700 35 HE2 LYS 5 HE2 LYS 5 8.245 4.853 0.046 36 HE3 LYS 5 HE3 LYS 5 9.970 5.169 -0.224 37 HZ1 LYS 5 HZ1 LYS 5 7.675 6.891 -0.976 38 HZ2 LYS 5 HZ2 LYS 5 9.244 7.125 -1.584 39 HZ3 LYS 5 HZ3 LYS 5 8.946 7.268 0.082 40 H ALA 6 H ALA 6 8.053 -0.583 -1.978 41 HA ALA 6 HA ALA 6 5.852 -0.369 -3.855 42 HB1 ALA 6 HB1 ALA 6 7.069 -1.881 -5.001 43 HB2 ALA 6 HB2 ALA 6 7.161 -2.970 -3.617 44 HB3 ALA 6 HB3 ALA 6 8.294 -1.626 -3.758 45 H PHE 7 H PHE 7 6.325 -2.161 -0.822 46 HA PHE 7 HA PHE 7 3.859 -3.667 -1.343 47 HB2 PHE 7 HB2 PHE 7 6.110 -3.722 0.497 48 HB3 PHE 7 HB3 PHE 7 4.578 -4.078 1.290 49 HD1 PHE 7 HD1 PHE 7 3.208 -6.009 0.545 50 HD2 PHE 7 HD2 PHE 7 7.054 -5.173 -1.181 51 HE1 PHE 7 HE1 PHE 7 3.259 -8.281 -0.452 52 HE2 PHE 7 HE2 PHE 7 7.104 -7.443 -2.175 53 HZ PHE 7 HZ PHE 7 5.206 -8.997 -1.812 54 H TYR 8 H TYR 8 4.908 -0.832 0.572 55 HA TYR 8 HA TYR 8 2.451 -0.543 2.054 56 HB2 TYR 8 HB2 TYR 8 4.476 0.619 2.712 57 HB3 TYR 8 HB3 TYR 8 4.592 1.400 1.134 58 HD1 TYR 8 HD1 TYR 8 1.312 0.942 2.695 59 HD2 TYR 8 HD2 TYR 8 4.610 3.647 2.187 60 HE1 TYR 8 HE1 TYR 8 -0.095 2.809 3.521 61 HE2 TYR 8 HE2 TYR 8 3.202 5.516 3.013 62 HH TYR 8 HH TYR 8 0.656 5.280 4.737 63 H ASP 9 H ASP 9 3.480 0.228 -1.190 64 HA ASP 9 HA ASP 9 1.351 2.059 -1.863 65 HB2 ASP 9 HB2 ASP 9 3.326 0.339 -3.367 66 HB3 ASP 9 HB3 ASP 9 2.148 1.343 -4.213 67 H LYS 10 H LYS 10 1.973 -1.366 -2.673 68 HA LYS 10 HA LYS 10 -0.433 -2.008 -3.971 69 HB2 LYS 10 HB2 LYS 10 1.812 -3.281 -2.941 70 HB3 LYS 10 HB3 LYS 10 0.469 -4.040 -2.088 71 HG2 LYS 10 HG2 LYS 10 0.028 -3.642 -4.978 72 HG3 LYS 10 HG3 LYS 10 1.308 -4.788 -4.573 73 HD2 LYS 10 HD2 LYS 10 -0.215 -6.055 -3.156 74 HD3 LYS 10 HD3 LYS 10 -1.493 -4.867 -3.417 75 HE2 LYS 10 HE2 LYS 10 -1.999 -6.612 -4.958 76 HE3 LYS 10 HE3 LYS 10 -1.168 -5.398 -5.952 77 HZ1 LYS 10 HZ1 LYS 10 -0.363 -7.917 -5.833 78 HZ2 LYS 10 HZ2 LYS 10 0.513 -7.298 -4.517 79 HZ3 LYS 10 HZ3 LYS 10 0.713 -6.628 -6.065 80 H VAL 11 H VAL 11 0.211 -2.527 -0.476 81 HA VAL 11 HA VAL 11 -2.343 -3.278 0.357 82 HB VAL 11 HB VAL 11 -1.638 -1.976 2.503 83 HG11 VAL 11 HG11 VAL 11 0.427 -3.920 1.489 84 HG12 VAL 11 HG12 VAL 11 -1.224 -4.444 1.825 85 HG13 VAL 11 HG13 VAL 11 -0.235 -3.762 3.116 86 HG21 VAL 11 HG21 VAL 11 0.065 -0.517 2.265 87 HG22 VAL 11 HG22 VAL 11 0.282 -0.991 0.583 88 HG23 VAL 11 HG23 VAL 11 1.119 -1.869 1.857 89 H ALA 12 H ALA 12 -1.115 0.060 -0.042 90 HA ALA 12 HA ALA 12 -3.460 1.443 0.741 91 HB1 ALA 12 HB1 ALA 12 -1.416 2.609 0.430 92 HB2 ALA 12 HB2 ALA 12 -2.491 3.193 -0.840 93 HB3 ALA 12 HB3 ALA 12 -1.245 2.004 -1.219 94 H GLU 13 H GLU 13 -2.742 -0.349 -2.188 95 HA GLU 13 HA GLU 13 -4.808 0.820 -3.817 96 HB2 GLU 13 HB2 GLU 13 -2.886 -0.602 -4.609 97 HB3 GLU 13 HB3 GLU 13 -3.668 -1.994 -3.855 98 HG2 GLU 13 HG2 GLU 13 -5.727 -0.931 -5.332 99 HG3 GLU 13 HG3 GLU 13 -4.335 -0.597 -6.364 100 H LYS 14 H LYS 14 -4.639 -1.734 -1.413 101 HA LYS 14 HA LYS 14 -7.352 -2.664 -1.758 102 HB2 LYS 14 HB2 LYS 14 -4.984 -3.338 -0.336 103 HB3 LYS 14 HB3 LYS 14 -6.256 -3.097 0.860 104 HG2 LYS 14 HG2 LYS 14 -7.684 -4.545 -0.829 105 HG3 LYS 14 HG3 LYS 14 -6.098 -5.111 -1.353 106 HD2 LYS 14 HD2 LYS 14 -5.691 -6.210 0.619 107 HD3 LYS 14 HD3 LYS 14 -6.562 -5.015 1.583 108 HE2 LYS 14 HE2 LYS 14 -8.547 -6.161 -0.025 109 HE3 LYS 14 HE3 LYS 14 -7.540 -7.531 0.485 110 HZ1 LYS 14 HZ1 LYS 14 -7.586 -6.553 2.761 111 HZ2 LYS 14 HZ2 LYS 14 -9.095 -7.113 2.221 112 HZ3 LYS 14 HZ3 LYS 14 -8.755 -5.450 2.217 113 H PHE 15 H PHE 15 -5.640 -0.193 0.027 114 HA PHE 15 HA PHE 15 -7.835 0.482 1.794 115 HB2 PHE 15 HB2 PHE 15 -5.214 0.845 1.893 116 HB3 PHE 15 HB3 PHE 15 -5.608 2.339 1.050 117 HD1 PHE 15 HD1 PHE 15 -7.810 0.675 3.557 118 HD2 PHE 15 HD2 PHE 15 -5.049 3.881 2.800 119 HE1 PHE 15 HE1 PHE 15 -8.440 1.727 5.704 120 HE2 PHE 15 HE2 PHE 15 -5.681 4.928 4.956 121 HZ PHE 15 HZ PHE 15 -7.376 3.851 6.407 122 H LYS 16 H LYS 16 -6.965 1.153 -1.452 123 HA LYS 16 HA LYS 16 -8.527 3.615 -1.698 124 HB2 LYS 16 HB2 LYS 16 -6.530 3.179 -3.082 125 HB3 LYS 16 HB3 LYS 16 -7.274 1.709 -3.709 126 HG2 LYS 16 HG2 LYS 16 -8.806 2.877 -5.018 127 HG3 LYS 16 HG3 LYS 16 -8.732 4.317 -4.000 128 HD2 LYS 16 HD2 LYS 16 -6.398 3.356 -5.677 129 HD3 LYS 16 HD3 LYS 16 -7.576 4.536 -6.253 130 HE2 LYS 16 HE2 LYS 16 -6.986 6.100 -4.516 131 HE3 LYS 16 HE3 LYS 16 -5.994 4.886 -3.686 132 HZ1 LYS 16 HZ1 LYS 16 -4.827 6.517 -5.271 133 HZ2 LYS 16 HZ2 LYS 16 -5.494 5.571 -6.514 134 HZ3 LYS 16 HZ3 LYS 16 -4.434 4.871 -5.385 135 H GLU 17 H GLU 17 -8.923 0.162 -2.133 136 HA GLU 17 HA GLU 17 -11.655 0.548 -3.209 137 HB2 GLU 17 HB2 GLU 17 -9.524 -1.453 -3.384 138 HB3 GLU 17 HB3 GLU 17 -11.124 -2.154 -3.135 139 HG2 GLU 17 HG2 GLU 17 -10.908 0.029 -5.148 140 HG3 GLU 17 HG3 GLU 17 -10.210 -1.533 -5.584 141 H ALA 18 H ALA 18 -9.948 -0.189 -0.361 142 HA ALA 18 HA ALA 18 -12.232 -1.526 0.947 143 HB1 ALA 18 HB1 ALA 18 -9.890 -2.398 1.107 144 HB2 ALA 18 HB2 ALA 18 -10.543 -1.971 2.688 145 HB3 ALA 18 HB3 ALA 18 -9.414 -0.885 1.879 146 H PHE 19 H PHE 19 -10.667 1.501 0.629 147 HA PHE 19 HA PHE 19 -10.730 3.489 1.948 148 HB2 PHE 19 HB2 PHE 19 -13.057 4.327 1.783 149 HB3 PHE 19 HB3 PHE 19 -12.543 3.513 0.308 150 HD1 PHE 19 HD1 PHE 19 -13.321 1.192 -0.181 151 HD2 PHE 19 HD2 PHE 19 -14.845 3.453 3.139 152 HE1 PHE 19 HE1 PHE 19 -15.239 -0.367 0.000 153 HE2 PHE 19 HE2 PHE 19 -16.761 1.889 3.324 154 HZ PHE 19 HZ PHE 19 -16.955 -0.017 1.753 155 HN1 NH2 20 HN1 NH2 20 -10.980 2.575 5.378 156 HN2 NH2 20 HN2 NH2 20 -9.928 2.912 4.090 Start of MODEL 51 1 H1 ACE 1 H1 ACE 1 12.395 -2.904 1.375 2 H2 ACE 1 H2 ACE 1 13.526 -1.550 1.334 3 H3 ACE 1 H3 ACE 1 13.773 -2.939 0.275 4 H ASP 2 H ASP 2 13.158 -2.552 -1.789 5 HA ASP 2 HA ASP 2 11.568 -0.280 -2.553 6 HB2 ASP 2 HB2 ASP 2 13.319 -1.399 -3.957 7 HB3 ASP 2 HB3 ASP 2 12.298 -2.835 -4.033 8 H TRP 3 H TRP 3 11.159 -3.655 -1.847 9 HA TRP 3 HA TRP 3 8.427 -3.923 -2.667 10 HB2 TRP 3 HB2 TRP 3 8.681 -6.104 -1.787 11 HB3 TRP 3 HB3 TRP 3 10.334 -5.667 -2.230 12 HD1 TRP 3 HD1 TRP 3 11.077 -3.772 0.080 13 HE1 TRP 3 HE1 TRP 3 11.304 -4.583 2.471 14 HE3 TRP 3 HE3 TRP 3 8.430 -8.121 -0.234 15 HZ2 TRP 3 HZ2 TRP 3 10.540 -6.843 4.082 16 HZ3 TRP 3 HZ3 TRP 3 8.210 -9.594 1.744 17 HH2 TRP 3 HH2 TRP 3 9.260 -8.963 3.901 18 H PHE 4 H PHE 4 9.985 -2.436 0.025 19 HA PHE 4 HA PHE 4 7.779 -2.740 1.916 20 HB2 PHE 4 HB2 PHE 4 10.541 -1.863 1.854 21 HB3 PHE 4 HB3 PHE 4 9.533 -0.710 2.727 22 HD1 PHE 4 HD1 PHE 4 8.638 -4.276 2.505 23 HD2 PHE 4 HD2 PHE 4 10.518 -1.242 4.896 24 HE1 PHE 4 HE1 PHE 4 8.597 -5.794 4.466 25 HE2 PHE 4 HE2 PHE 4 10.477 -2.759 6.856 26 HZ PHE 4 HZ PHE 4 9.518 -5.035 6.642 27 H LYS 5 H LYS 5 9.387 0.065 0.389 28 HA LYS 5 HA LYS 5 7.193 1.857 0.815 29 HB2 LYS 5 HB2 LYS 5 9.752 1.847 -0.377 30 HB3 LYS 5 HB3 LYS 5 8.631 2.316 -1.657 31 HG2 LYS 5 HG2 LYS 5 9.142 4.370 -0.631 32 HG3 LYS 5 HG3 LYS 5 7.618 3.912 0.131 33 HD2 LYS 5 HD2 LYS 5 9.350 2.664 1.792 34 HD3 LYS 5 HD3 LYS 5 10.348 4.027 1.286 35 HE2 LYS 5 HE2 LYS 5 8.780 5.622 2.112 36 HE3 LYS 5 HE3 LYS 5 7.500 4.402 2.260 37 HZ1 LYS 5 HZ1 LYS 5 9.786 4.907 3.989 38 HZ2 LYS 5 HZ2 LYS 5 9.437 3.272 3.693 39 HZ3 LYS 5 HZ3 LYS 5 8.255 4.286 4.375 40 H ALA 6 H ALA 6 7.766 -0.848 -1.246 41 HA ALA 6 HA ALA 6 5.736 -0.194 -3.245 42 HB1 ALA 6 HB1 ALA 6 6.216 -2.732 -3.670 43 HB2 ALA 6 HB2 ALA 6 7.492 -2.476 -2.491 44 HB3 ALA 6 HB3 ALA 6 7.493 -1.554 -3.986 45 H PHE 7 H PHE 7 5.851 -1.477 -0.072 46 HA PHE 7 HA PHE 7 3.357 -2.979 -0.228 47 HB2 PHE 7 HB2 PHE 7 5.540 -2.446 1.681 48 HB3 PHE 7 HB3 PHE 7 3.950 -2.609 2.421 49 HD1 PHE 7 HD1 PHE 7 2.535 -4.588 0.989 50 HD2 PHE 7 HD2 PHE 7 6.752 -4.420 1.791 51 HE1 PHE 7 HE1 PHE 7 2.682 -7.051 0.745 52 HE2 PHE 7 HE2 PHE 7 6.898 -6.881 1.548 53 HZ PHE 7 HZ PHE 7 4.860 -8.199 1.028 54 H TYR 8 H TYR 8 4.502 -0.127 1.626 55 HA TYR 8 HA TYR 8 2.084 0.893 2.556 56 HB2 TYR 8 HB2 TYR 8 4.314 1.883 2.947 57 HB3 TYR 8 HB3 TYR 8 4.397 2.380 1.258 58 HD1 TYR 8 HD1 TYR 8 2.332 3.818 0.406 59 HD2 TYR 8 HD2 TYR 8 3.502 3.407 4.520 60 HE1 TYR 8 HE1 TYR 8 1.128 5.917 0.958 61 HE2 TYR 8 HE2 TYR 8 2.299 5.506 5.071 62 HH TYR 8 HH TYR 8 0.981 7.122 4.312 63 H ASP 9 H ASP 9 3.456 1.034 -0.698 64 HA ASP 9 HA ASP 9 1.412 2.686 -1.879 65 HB2 ASP 9 HB2 ASP 9 3.819 1.386 -2.585 66 HB3 ASP 9 HB3 ASP 9 2.586 0.771 -3.686 67 H LYS 10 H LYS 10 1.960 -0.832 -1.808 68 HA LYS 10 HA LYS 10 -0.416 -1.635 -3.150 69 HB2 LYS 10 HB2 LYS 10 1.833 -2.799 -2.147 70 HB3 LYS 10 HB3 LYS 10 0.630 -3.338 -0.977 71 HG2 LYS 10 HG2 LYS 10 -0.680 -4.401 -2.643 72 HG3 LYS 10 HG3 LYS 10 0.159 -3.561 -3.949 73 HD2 LYS 10 HD2 LYS 10 2.162 -4.831 -3.602 74 HD3 LYS 10 HD3 LYS 10 1.560 -5.484 -2.078 75 HE2 LYS 10 HE2 LYS 10 -0.401 -6.419 -3.580 76 HE3 LYS 10 HE3 LYS 10 0.786 -6.226 -4.884 77 HZ1 LYS 10 HZ1 LYS 10 1.651 -8.135 -4.157 78 HZ2 LYS 10 HZ2 LYS 10 0.765 -8.100 -2.709 79 HZ3 LYS 10 HZ3 LYS 10 2.238 -7.262 -2.828 80 H VAL 11 H VAL 11 0.269 -1.571 0.367 81 HA VAL 11 HA VAL 11 -2.196 -2.208 1.421 82 HB VAL 11 HB VAL 11 -0.399 0.027 2.266 83 HG11 VAL 11 HG11 VAL 11 -2.429 -1.659 3.706 84 HG12 VAL 11 HG12 VAL 11 -2.350 0.100 3.611 85 HG13 VAL 11 HG13 VAL 11 -1.166 -0.786 4.571 86 HG21 VAL 11 HG21 VAL 11 1.092 -1.757 2.110 87 HG22 VAL 11 HG22 VAL 11 -0.156 -2.947 2.465 88 HG23 VAL 11 HG23 VAL 11 0.505 -1.950 3.759 89 H ALA 12 H ALA 12 -1.139 0.921 0.115 90 HA ALA 12 HA ALA 12 -3.555 2.361 0.660 91 HB1 ALA 12 HB1 ALA 12 -2.156 3.968 -0.035 92 HB2 ALA 12 HB2 ALA 12 -2.267 3.332 -1.677 93 HB3 ALA 12 HB3 ALA 12 -1.015 2.741 -0.586 94 H GLU 13 H GLU 13 -2.624 0.103 -1.840 95 HA GLU 13 HA GLU 13 -4.765 0.827 -3.666 96 HB2 GLU 13 HB2 GLU 13 -2.627 -1.206 -3.422 97 HB3 GLU 13 HB3 GLU 13 -4.046 -1.699 -4.344 98 HG2 GLU 13 HG2 GLU 13 -2.849 0.993 -4.880 99 HG3 GLU 13 HG3 GLU 13 -2.049 -0.434 -5.540 100 H LYS 14 H LYS 14 -4.352 -1.200 -0.872 101 HA LYS 14 HA LYS 14 -6.803 -2.712 -1.258 102 HB2 LYS 14 HB2 LYS 14 -4.866 -3.661 -0.070 103 HB3 LYS 14 HB3 LYS 14 -4.880 -2.310 1.064 104 HG2 LYS 14 HG2 LYS 14 -6.977 -3.003 1.999 105 HG3 LYS 14 HG3 LYS 14 -7.230 -4.187 0.715 106 HD2 LYS 14 HD2 LYS 14 -6.336 -5.660 2.203 107 HD3 LYS 14 HD3 LYS 14 -4.795 -4.970 1.691 108 HE2 LYS 14 HE2 LYS 14 -5.268 -3.173 3.545 109 HE3 LYS 14 HE3 LYS 14 -6.381 -4.395 4.189 110 HZ1 LYS 14 HZ1 LYS 14 -4.683 -5.633 4.872 111 HZ2 LYS 14 HZ2 LYS 14 -3.632 -4.358 4.470 112 HZ3 LYS 14 HZ3 LYS 14 -3.946 -5.591 3.343 113 H PHE 15 H PHE 15 -5.627 0.201 0.241 114 HA PHE 15 HA PHE 15 -7.954 0.767 1.860 115 HB2 PHE 15 HB2 PHE 15 -5.901 1.799 2.469 116 HB3 PHE 15 HB3 PHE 15 -5.550 2.264 0.807 117 HD1 PHE 15 HD1 PHE 15 -7.368 3.883 -0.297 118 HD2 PHE 15 HD2 PHE 15 -6.715 3.425 3.928 119 HE1 PHE 15 HE1 PHE 15 -8.410 6.094 0.106 120 HE2 PHE 15 HE2 PHE 15 -7.753 5.643 4.325 121 HZ PHE 15 HZ PHE 15 -8.602 6.974 2.414 122 H LYS 16 H LYS 16 -6.917 1.347 -1.430 123 HA LYS 16 HA LYS 16 -9.022 3.216 -2.128 124 HB2 LYS 16 HB2 LYS 16 -6.617 2.276 -3.174 125 HB3 LYS 16 HB3 LYS 16 -7.837 1.658 -4.287 126 HG2 LYS 16 HG2 LYS 16 -7.091 3.882 -5.010 127 HG3 LYS 16 HG3 LYS 16 -8.778 3.949 -4.495 128 HD2 LYS 16 HD2 LYS 16 -8.306 5.288 -2.720 129 HD3 LYS 16 HD3 LYS 16 -6.833 4.401 -2.328 130 HE2 LYS 16 HE2 LYS 16 -5.554 5.940 -3.388 131 HE3 LYS 16 HE3 LYS 16 -6.552 5.830 -4.852 132 HZ1 LYS 16 HZ1 LYS 16 -7.057 7.453 -2.422 133 HZ2 LYS 16 HZ2 LYS 16 -8.271 7.122 -3.565 134 HZ3 LYS 16 HZ3 LYS 16 -6.886 7.996 -4.020 135 H GLU 17 H GLU 17 -8.563 -0.226 -2.047 136 HA GLU 17 HA GLU 17 -11.128 -0.737 -3.430 137 HB2 GLU 17 HB2 GLU 17 -8.596 -1.932 -3.390 138 HB3 GLU 17 HB3 GLU 17 -9.638 -3.038 -2.496 139 HG2 GLU 17 HG2 GLU 17 -10.850 -1.958 -4.955 140 HG3 GLU 17 HG3 GLU 17 -9.437 -2.978 -5.229 141 H ALA 18 H ALA 18 -9.832 -0.325 -0.342 142 HA ALA 18 HA ALA 18 -11.641 -2.165 1.060 143 HB1 ALA 18 HB1 ALA 18 -9.448 -0.219 1.754 144 HB2 ALA 18 HB2 ALA 18 -9.450 -1.968 1.962 145 HB3 ALA 18 HB3 ALA 18 -10.427 -0.949 3.021 146 H PHE 19 H PHE 19 -11.484 1.118 0.023 147 HA PHE 19 HA PHE 19 -14.019 1.710 1.441 148 HB2 PHE 19 HB2 PHE 19 -11.383 2.908 1.714 149 HB3 PHE 19 HB3 PHE 19 -12.614 4.104 1.306 150 HD1 PHE 19 HD1 PHE 19 -14.823 4.037 2.665 151 HD2 PHE 19 HD2 PHE 19 -11.183 2.139 3.936 152 HE1 PHE 19 HE1 PHE 19 -15.664 3.986 4.998 153 HE2 PHE 19 HE2 PHE 19 -12.026 2.087 6.269 154 HZ PHE 19 HZ PHE 19 -14.266 3.010 6.799 155 HN1 NH2 20 HN1 NH2 20 -15.162 2.930 -1.674 156 HN2 NH2 20 HN2 NH2 20 -15.514 2.101 -0.235 Start of MODEL 52 1 H1 ACE 1 H1 ACE 1 13.661 -0.720 -0.249 2 H2 ACE 1 H2 ACE 1 13.620 -2.481 -0.355 3 H3 ACE 1 H3 ACE 1 12.909 -1.666 1.037 4 H ASP 2 H ASP 2 12.210 -3.086 -1.882 5 HA ASP 2 HA ASP 2 10.032 -1.483 -2.843 6 HB2 ASP 2 HB2 ASP 2 10.468 -4.489 -2.971 7 HB3 ASP 2 HB3 ASP 2 9.491 -3.525 -4.081 8 H TRP 3 H TRP 3 10.507 -3.226 0.001 9 HA TRP 3 HA TRP 3 7.747 -4.022 0.359 10 HB2 TRP 3 HB2 TRP 3 9.910 -4.008 2.457 11 HB3 TRP 3 HB3 TRP 3 8.594 -5.176 2.243 12 HD1 TRP 3 HD1 TRP 3 8.868 -5.470 -0.891 13 HE1 TRP 3 HE1 TRP 3 10.842 -6.683 -1.931 14 HE3 TRP 3 HE3 TRP 3 12.062 -5.347 3.044 15 HZ2 TRP 3 HZ2 TRP 3 13.480 -7.574 -1.164 16 HZ3 TRP 3 HZ3 TRP 3 14.309 -6.399 2.886 17 HH2 TRP 3 HH2 TRP 3 15.019 -7.516 0.785 18 H PHE 4 H PHE 4 9.918 -1.459 1.094 19 HA PHE 4 HA PHE 4 8.196 -0.111 2.998 20 HB2 PHE 4 HB2 PHE 4 10.834 -0.003 2.176 21 HB3 PHE 4 HB3 PHE 4 10.144 1.471 1.501 22 HD1 PHE 4 HD1 PHE 4 10.312 -0.510 4.674 23 HD2 PHE 4 HD2 PHE 4 9.833 3.355 2.863 24 HE1 PHE 4 HE1 PHE 4 10.372 0.547 6.916 25 HE2 PHE 4 HE2 PHE 4 9.892 4.413 5.106 26 HZ PHE 4 HZ PHE 4 10.160 3.009 7.133 27 H LYS 5 H LYS 5 9.122 0.341 -0.417 28 HA LYS 5 HA LYS 5 6.918 2.240 -0.833 29 HB2 LYS 5 HB2 LYS 5 9.535 1.757 -1.854 30 HB3 LYS 5 HB3 LYS 5 8.387 1.710 -3.193 31 HG2 LYS 5 HG2 LYS 5 8.178 3.948 -3.136 32 HG3 LYS 5 HG3 LYS 5 7.689 3.881 -1.443 33 HD2 LYS 5 HD2 LYS 5 10.579 3.471 -1.933 34 HD3 LYS 5 HD3 LYS 5 9.976 5.086 -2.307 35 HE2 LYS 5 HE2 LYS 5 8.835 4.183 0.195 36 HE3 LYS 5 HE3 LYS 5 10.607 4.085 0.257 37 HZ1 LYS 5 HZ1 LYS 5 9.269 6.425 -0.947 38 HZ2 LYS 5 HZ2 LYS 5 10.840 6.305 -0.311 39 HZ3 LYS 5 HZ3 LYS 5 9.498 6.345 0.731 40 H ALA 6 H ALA 6 7.970 -0.966 -2.233 41 HA ALA 6 HA ALA 6 5.650 -0.992 -3.977 42 HB1 ALA 6 HB1 ALA 6 6.761 -2.698 -4.922 43 HB2 ALA 6 HB2 ALA 6 6.877 -3.567 -3.391 44 HB3 ALA 6 HB3 ALA 6 8.059 -2.320 -3.792 45 H PHE 7 H PHE 7 6.209 -1.947 -0.651 46 HA PHE 7 HA PHE 7 3.747 -3.579 -0.655 47 HB2 PHE 7 HB2 PHE 7 6.186 -3.448 0.796 48 HB3 PHE 7 HB3 PHE 7 4.862 -3.249 1.933 49 HD1 PHE 7 HD1 PHE 7 2.873 -4.944 1.676 50 HD2 PHE 7 HD2 PHE 7 6.808 -5.582 0.076 51 HE1 PHE 7 HE1 PHE 7 2.438 -7.383 1.561 52 HE2 PHE 7 HE2 PHE 7 6.375 -8.017 -0.034 53 HZ PHE 7 HZ PHE 7 4.187 -8.920 0.710 54 H TYR 8 H TYR 8 5.059 -0.604 0.871 55 HA TYR 8 HA TYR 8 2.709 0.046 2.361 56 HB2 TYR 8 HB2 TYR 8 5.042 1.006 2.541 57 HB3 TYR 8 HB3 TYR 8 4.707 1.921 1.072 58 HD1 TYR 8 HD1 TYR 8 2.834 3.596 1.043 59 HD2 TYR 8 HD2 TYR 8 4.138 1.671 4.655 60 HE1 TYR 8 HE1 TYR 8 1.677 5.330 2.385 61 HE2 TYR 8 HE2 TYR 8 2.981 3.406 5.997 62 HH TYR 8 HH TYR 8 1.006 5.913 4.444 63 H ASP 9 H ASP 9 3.578 0.439 -1.010 64 HA ASP 9 HA ASP 9 1.414 2.286 -1.641 65 HB2 ASP 9 HB2 ASP 9 3.639 2.106 -2.809 66 HB3 ASP 9 HB3 ASP 9 3.117 0.544 -3.440 67 H LYS 10 H LYS 10 2.080 -1.180 -2.155 68 HA LYS 10 HA LYS 10 -0.250 -1.883 -3.585 69 HB2 LYS 10 HB2 LYS 10 1.965 -3.113 -2.587 70 HB3 LYS 10 HB3 LYS 10 0.713 -3.767 -1.531 71 HG2 LYS 10 HG2 LYS 10 -0.284 -3.766 -4.215 72 HG3 LYS 10 HG3 LYS 10 1.307 -4.526 -4.214 73 HD2 LYS 10 HD2 LYS 10 0.246 -5.655 -1.988 74 HD3 LYS 10 HD3 LYS 10 -1.217 -5.426 -2.946 75 HE2 LYS 10 HE2 LYS 10 -0.292 -6.695 -4.793 76 HE3 LYS 10 HE3 LYS 10 1.293 -6.775 -4.001 77 HZ1 LYS 10 HZ1 LYS 10 0.601 -8.351 -2.586 78 HZ2 LYS 10 HZ2 LYS 10 -0.658 -8.614 -3.694 79 HZ3 LYS 10 HZ3 LYS 10 -0.909 -7.620 -2.338 80 H VAL 11 H VAL 11 0.284 -2.057 -0.042 81 HA VAL 11 HA VAL 11 -2.341 -2.841 0.674 82 HB VAL 11 HB VAL 11 -1.675 -1.843 2.892 83 HG11 VAL 11 HG11 VAL 11 -0.871 -4.110 1.827 84 HG12 VAL 11 HG12 VAL 11 -0.111 -3.524 3.307 85 HG13 VAL 11 HG13 VAL 11 0.694 -3.299 1.754 86 HG21 VAL 11 HG21 VAL 11 0.385 -0.626 1.108 87 HG22 VAL 11 HG22 VAL 11 0.924 -1.169 2.696 88 HG23 VAL 11 HG23 VAL 11 -0.367 0.025 2.563 89 H ALA 12 H ALA 12 -0.966 0.477 0.489 90 HA ALA 12 HA ALA 12 -3.301 1.883 1.248 91 HB1 ALA 12 HB1 ALA 12 -0.729 2.367 0.022 92 HB2 ALA 12 HB2 ALA 12 -1.686 3.432 1.051 93 HB3 ALA 12 HB3 ALA 12 -1.968 3.400 -0.690 94 H GLU 13 H GLU 13 -2.476 0.330 -1.783 95 HA GLU 13 HA GLU 13 -4.554 1.659 -3.311 96 HB2 GLU 13 HB2 GLU 13 -2.411 -0.270 -3.674 97 HB3 GLU 13 HB3 GLU 13 -3.868 -0.745 -4.548 98 HG2 GLU 13 HG2 GLU 13 -2.707 2.045 -4.697 99 HG3 GLU 13 HG3 GLU 13 -2.276 0.768 -5.836 100 H LYS 14 H LYS 14 -4.308 -1.135 -1.244 101 HA LYS 14 HA LYS 14 -6.819 -2.310 -2.113 102 HB2 LYS 14 HB2 LYS 14 -4.724 -2.796 -0.013 103 HB3 LYS 14 HB3 LYS 14 -6.274 -3.633 0.087 104 HG2 LYS 14 HG2 LYS 14 -5.953 -4.502 -2.201 105 HG3 LYS 14 HG3 LYS 14 -4.395 -3.680 -2.291 106 HD2 LYS 14 HD2 LYS 14 -3.591 -5.676 -1.534 107 HD3 LYS 14 HD3 LYS 14 -4.093 -5.051 0.038 108 HE2 LYS 14 HE2 LYS 14 -6.418 -6.101 -0.552 109 HE3 LYS 14 HE3 LYS 14 -5.489 -7.061 -1.720 110 HZ1 LYS 14 HZ1 LYS 14 -5.263 -8.310 0.187 111 HZ2 LYS 14 HZ2 LYS 14 -5.236 -6.955 1.212 112 HZ3 LYS 14 HZ3 LYS 14 -3.875 -7.338 0.270 113 H PHE 15 H PHE 15 -5.583 -0.068 0.237 114 HA PHE 15 HA PHE 15 -7.945 -0.034 1.914 115 HB2 PHE 15 HB2 PHE 15 -5.440 0.637 2.343 116 HB3 PHE 15 HB3 PHE 15 -5.946 2.187 1.672 117 HD1 PHE 15 HD1 PHE 15 -8.119 3.235 2.677 118 HD2 PHE 15 HD2 PHE 15 -5.806 0.176 4.612 119 HE1 PHE 15 HE1 PHE 15 -9.130 3.849 4.857 120 HE2 PHE 15 HE2 PHE 15 -6.818 0.790 6.791 121 HZ PHE 15 HZ PHE 15 -8.479 2.627 6.913 122 H LYS 16 H LYS 16 -6.763 1.592 -0.928 123 HA LYS 16 HA LYS 16 -8.710 3.736 -0.952 124 HB2 LYS 16 HB2 LYS 16 -6.434 3.564 -2.117 125 HB3 LYS 16 HB3 LYS 16 -7.230 2.512 -3.287 126 HG2 LYS 16 HG2 LYS 16 -7.937 4.344 -4.388 127 HG3 LYS 16 HG3 LYS 16 -8.915 4.763 -2.980 128 HD2 LYS 16 HD2 LYS 16 -7.507 6.652 -3.380 129 HD3 LYS 16 HD3 LYS 16 -6.807 5.814 -1.994 130 HE2 LYS 16 HE2 LYS 16 -5.363 4.555 -3.770 131 HE3 LYS 16 HE3 LYS 16 -5.810 5.900 -4.838 132 HZ1 LYS 16 HZ1 LYS 16 -3.776 6.316 -3.483 133 HZ2 LYS 16 HZ2 LYS 16 -4.748 6.263 -2.090 134 HZ3 LYS 16 HZ3 LYS 16 -5.002 7.467 -3.263 135 H GLU 17 H GLU 17 -8.551 0.428 -2.142 136 HA GLU 17 HA GLU 17 -11.166 0.712 -3.506 137 HB2 GLU 17 HB2 GLU 17 -9.321 -0.394 -4.681 138 HB3 GLU 17 HB3 GLU 17 -9.123 -1.522 -3.340 139 HG2 GLU 17 HG2 GLU 17 -10.446 -2.794 -4.765 140 HG3 GLU 17 HG3 GLU 17 -11.685 -2.008 -3.787 141 H ALA 18 H ALA 18 -9.749 -0.367 -0.588 142 HA ALA 18 HA ALA 18 -11.744 -2.344 0.151 143 HB1 ALA 18 HB1 ALA 18 -9.490 -0.837 1.472 144 HB2 ALA 18 HB2 ALA 18 -9.563 -2.552 1.075 145 HB3 ALA 18 HB3 ALA 18 -10.523 -1.911 2.410 146 H PHE 19 H PHE 19 -11.411 1.098 0.315 147 HA PHE 19 HA PHE 19 -13.995 1.283 1.750 148 HB2 PHE 19 HB2 PHE 19 -11.336 2.096 2.601 149 HB3 PHE 19 HB3 PHE 19 -12.479 3.439 2.626 150 HD1 PHE 19 HD1 PHE 19 -11.707 0.096 3.981 151 HD2 PHE 19 HD2 PHE 19 -14.406 3.436 4.109 152 HE1 PHE 19 HE1 PHE 19 -12.712 -0.797 6.065 153 HE2 PHE 19 HE2 PHE 19 -15.412 2.543 6.195 154 HZ PHE 19 HZ PHE 19 -14.564 0.427 7.172 155 HN1 NH2 20 HN1 NH2 20 -14.605 3.372 -1.098 156 HN2 NH2 20 HN2 NH2 20 -14.935 1.865 -0.390 Start of MODEL 53 1 H1 ACE 1 H1 ACE 1 13.850 0.354 0.348 2 H2 ACE 1 H2 ACE 1 13.928 -1.407 0.278 3 H3 ACE 1 H3 ACE 1 12.805 -0.619 1.384 4 H ASP 2 H ASP 2 13.234 -1.824 -1.790 5 HA ASP 2 HA ASP 2 11.094 -0.405 -3.095 6 HB2 ASP 2 HB2 ASP 2 12.723 -1.562 -4.438 7 HB3 ASP 2 HB3 ASP 2 12.554 -3.038 -3.488 8 H TRP 3 H TRP 3 11.556 -3.183 -1.065 9 HA TRP 3 HA TRP 3 8.944 -4.314 -1.169 10 HB2 TRP 3 HB2 TRP 3 9.807 -5.684 0.555 11 HB3 TRP 3 HB3 TRP 3 11.289 -5.137 -0.240 12 HD1 TRP 3 HD1 TRP 3 11.770 -2.386 0.737 13 HE1 TRP 3 HE1 TRP 3 12.033 -1.733 3.176 14 HE3 TRP 3 HE3 TRP 3 9.660 -6.459 2.960 15 HZ2 TRP 3 HZ2 TRP 3 11.529 -2.823 5.788 16 HZ3 TRP 3 HZ3 TRP 3 9.579 -6.635 5.432 17 HH2 TRP 3 HH2 TRP 3 10.509 -4.824 6.849 18 H PHE 4 H PHE 4 10.268 -1.475 0.299 19 HA PHE 4 HA PHE 4 8.369 -1.201 2.482 20 HB2 PHE 4 HB2 PHE 4 10.843 -0.262 1.916 21 HB3 PHE 4 HB3 PHE 4 9.876 1.111 1.383 22 HD1 PHE 4 HD1 PHE 4 9.984 -1.300 4.276 23 HD2 PHE 4 HD2 PHE 4 9.415 2.754 2.967 24 HE1 PHE 4 HE1 PHE 4 9.696 -0.576 6.632 25 HE2 PHE 4 HE2 PHE 4 9.128 3.473 5.322 26 HZ PHE 4 HZ PHE 4 9.268 1.808 7.154 27 H LYS 5 H LYS 5 8.976 0.579 -0.537 28 HA LYS 5 HA LYS 5 6.378 1.887 -0.443 29 HB2 LYS 5 HB2 LYS 5 8.302 1.542 -2.765 30 HB3 LYS 5 HB3 LYS 5 7.101 2.817 -2.563 31 HG2 LYS 5 HG2 LYS 5 9.488 2.370 -0.747 32 HG3 LYS 5 HG3 LYS 5 9.373 3.615 -1.992 33 HD2 LYS 5 HD2 LYS 5 7.311 4.482 -0.834 34 HD3 LYS 5 HD3 LYS 5 7.638 3.349 0.478 35 HE2 LYS 5 HE2 LYS 5 8.910 5.015 1.368 36 HE3 LYS 5 HE3 LYS 5 10.091 4.609 0.107 37 HZ1 LYS 5 HZ1 LYS 5 8.182 6.806 0.214 38 HZ2 LYS 5 HZ2 LYS 5 8.356 6.048 -1.297 39 HZ3 LYS 5 HZ3 LYS 5 9.706 6.731 -0.526 40 H ALA 6 H ALA 6 7.497 -1.217 -1.167 41 HA ALA 6 HA ALA 6 5.618 -1.838 -3.330 42 HB1 ALA 6 HB1 ALA 6 7.645 -3.255 -1.659 43 HB2 ALA 6 HB2 ALA 6 7.656 -2.976 -3.399 44 HB3 ALA 6 HB3 ALA 6 6.566 -4.180 -2.701 45 H PHE 7 H PHE 7 5.863 -2.501 0.164 46 HA PHE 7 HA PHE 7 3.346 -3.987 0.119 47 HB2 PHE 7 HB2 PHE 7 3.951 -4.666 2.276 48 HB3 PHE 7 HB3 PHE 7 5.527 -4.374 1.551 49 HD1 PHE 7 HD1 PHE 7 2.853 -2.437 3.367 50 HD2 PHE 7 HD2 PHE 7 7.054 -3.127 2.806 51 HE1 PHE 7 HE1 PHE 7 3.361 -0.808 5.160 52 HE2 PHE 7 HE2 PHE 7 7.557 -1.499 4.597 53 HZ PHE 7 HZ PHE 7 5.715 -0.338 5.776 54 H TYR 8 H TYR 8 4.597 -0.896 1.290 55 HA TYR 8 HA TYR 8 2.177 0.010 2.513 56 HB2 TYR 8 HB2 TYR 8 4.737 0.846 2.389 57 HB3 TYR 8 HB3 TYR 8 4.021 1.932 1.194 58 HD1 TYR 8 HD1 TYR 8 1.220 2.008 2.453 59 HD2 TYR 8 HD2 TYR 8 5.151 2.488 4.118 60 HE1 TYR 8 HE1 TYR 8 0.278 3.393 4.279 61 HE2 TYR 8 HE2 TYR 8 4.205 3.875 5.944 62 HH TYR 8 HH TYR 8 0.930 5.003 5.884 63 H ASP 9 H ASP 9 3.401 0.009 -0.793 64 HA ASP 9 HA ASP 9 1.359 1.774 -1.861 65 HB2 ASP 9 HB2 ASP 9 3.441 1.529 -3.026 66 HB3 ASP 9 HB3 ASP 9 3.318 -0.231 -3.001 67 H LYS 10 H LYS 10 1.875 -1.751 -1.819 68 HA LYS 10 HA LYS 10 -0.403 -2.628 -3.208 69 HB2 LYS 10 HB2 LYS 10 1.663 -3.709 -1.750 70 HB3 LYS 10 HB3 LYS 10 0.258 -4.124 -0.765 71 HG2 LYS 10 HG2 LYS 10 -0.652 -4.693 -3.292 72 HG3 LYS 10 HG3 LYS 10 1.051 -5.126 -3.420 73 HD2 LYS 10 HD2 LYS 10 0.860 -6.566 -1.439 74 HD3 LYS 10 HD3 LYS 10 -0.833 -6.107 -1.254 75 HE2 LYS 10 HE2 LYS 10 -0.934 -6.943 -3.808 76 HE3 LYS 10 HE3 LYS 10 0.418 -7.945 -3.246 77 HZ1 LYS 10 HZ1 LYS 10 -1.923 -8.837 -2.846 78 HZ2 LYS 10 HZ2 LYS 10 -2.056 -7.638 -1.651 79 HZ3 LYS 10 HZ3 LYS 10 -0.860 -8.839 -1.525 80 H VAL 11 H VAL 11 -0.141 -2.261 0.352 81 HA VAL 11 HA VAL 11 -2.893 -2.638 0.914 82 HB VAL 11 HB VAL 11 -2.239 -1.276 3.004 83 HG11 VAL 11 HG11 VAL 11 -1.140 -3.836 2.007 84 HG12 VAL 11 HG12 VAL 11 -2.020 -3.489 3.495 85 HG13 VAL 11 HG13 VAL 11 -0.294 -3.144 3.392 86 HG21 VAL 11 HG21 VAL 11 0.572 -1.509 2.650 87 HG22 VAL 11 HG22 VAL 11 -0.367 -0.034 2.864 88 HG23 VAL 11 HG23 VAL 11 -0.050 -0.645 1.244 89 H ALA 12 H ALA 12 -1.103 0.328 0.082 90 HA ALA 12 HA ALA 12 -3.131 2.223 0.627 91 HB1 ALA 12 HB1 ALA 12 -0.601 2.081 -0.614 92 HB2 ALA 12 HB2 ALA 12 -1.489 3.538 -0.163 93 HB3 ALA 12 HB3 ALA 12 -1.683 2.846 -1.775 94 H GLU 13 H GLU 13 -2.674 0.063 -2.117 95 HA GLU 13 HA GLU 13 -4.755 1.258 -3.739 96 HB2 GLU 13 HB2 GLU 13 -3.188 0.041 -4.974 97 HB3 GLU 13 HB3 GLU 13 -3.026 -1.190 -3.724 98 HG2 GLU 13 HG2 GLU 13 -4.822 -2.402 -4.487 99 HG3 GLU 13 HG3 GLU 13 -5.688 -0.971 -5.049 100 H LYS 14 H LYS 14 -4.558 -1.135 -1.210 101 HA LYS 14 HA LYS 14 -7.253 -2.122 -1.680 102 HB2 LYS 14 HB2 LYS 14 -4.846 -2.917 -0.341 103 HB3 LYS 14 HB3 LYS 14 -6.182 -2.948 0.811 104 HG2 LYS 14 HG2 LYS 14 -6.938 -4.855 -0.103 105 HG3 LYS 14 HG3 LYS 14 -7.120 -4.040 -1.657 106 HD2 LYS 14 HD2 LYS 14 -4.431 -5.039 -0.717 107 HD3 LYS 14 HD3 LYS 14 -5.556 -6.097 -1.568 108 HE2 LYS 14 HE2 LYS 14 -5.631 -3.967 -3.237 109 HE3 LYS 14 HE3 LYS 14 -3.979 -3.796 -2.608 110 HZ1 LYS 14 HZ1 LYS 14 -4.562 -5.462 -4.574 111 HZ2 LYS 14 HZ2 LYS 14 -4.874 -6.495 -3.261 112 HZ3 LYS 14 HZ3 LYS 14 -3.341 -5.788 -3.444 113 H PHE 15 H PHE 15 -5.686 0.363 0.109 114 HA PHE 15 HA PHE 15 -7.850 0.593 2.058 115 HB2 PHE 15 HB2 PHE 15 -5.165 1.579 1.630 116 HB3 PHE 15 HB3 PHE 15 -6.252 2.907 2.035 117 HD1 PHE 15 HD1 PHE 15 -5.681 -0.651 3.096 118 HD2 PHE 15 HD2 PHE 15 -6.476 3.397 4.297 119 HE1 PHE 15 HE1 PHE 15 -5.638 -1.349 5.476 120 HE2 PHE 15 HE2 PHE 15 -6.434 2.698 6.679 121 HZ PHE 15 HZ PHE 15 -6.017 0.325 7.265 122 H LYS 16 H LYS 16 -6.844 1.968 -0.971 123 HA LYS 16 HA LYS 16 -8.823 4.117 -0.914 124 HB2 LYS 16 HB2 LYS 16 -6.433 3.454 -2.257 125 HB3 LYS 16 HB3 LYS 16 -7.688 3.551 -3.491 126 HG2 LYS 16 HG2 LYS 16 -7.435 5.689 -1.384 127 HG3 LYS 16 HG3 LYS 16 -6.439 5.737 -2.841 128 HD2 LYS 16 HD2 LYS 16 -9.428 5.376 -3.014 129 HD3 LYS 16 HD3 LYS 16 -8.712 6.984 -2.891 130 HE2 LYS 16 HE2 LYS 16 -7.277 5.441 -4.872 131 HE3 LYS 16 HE3 LYS 16 -9.015 5.455 -5.245 132 HZ1 LYS 16 HZ1 LYS 16 -8.835 7.924 -4.559 133 HZ2 LYS 16 HZ2 LYS 16 -8.322 7.466 -6.112 134 HZ3 LYS 16 HZ3 LYS 16 -7.182 7.736 -4.880 135 H GLU 17 H GLU 17 -8.594 0.827 -2.042 136 HA GLU 17 HA GLU 17 -11.053 1.152 -3.663 137 HB2 GLU 17 HB2 GLU 17 -8.673 -0.292 -3.940 138 HB3 GLU 17 HB3 GLU 17 -9.906 -1.501 -3.592 139 HG2 GLU 17 HG2 GLU 17 -9.912 -1.250 -5.963 140 HG3 GLU 17 HG3 GLU 17 -11.322 -0.356 -5.393 141 H ALA 18 H ALA 18 -9.736 -0.810 -1.008 142 HA ALA 18 HA ALA 18 -12.159 -2.247 -0.475 143 HB1 ALA 18 HB1 ALA 18 -10.040 -1.535 1.552 144 HB2 ALA 18 HB2 ALA 18 -9.688 -2.647 0.227 145 HB3 ALA 18 HB3 ALA 18 -10.947 -3.039 1.397 146 H PHE 19 H PHE 19 -11.008 0.967 0.404 147 HA PHE 19 HA PHE 19 -13.444 1.291 2.092 148 HB2 PHE 19 HB2 PHE 19 -10.607 2.090 2.373 149 HB3 PHE 19 HB3 PHE 19 -11.805 3.253 2.937 150 HD1 PHE 19 HD1 PHE 19 -13.703 2.322 4.473 151 HD2 PHE 19 HD2 PHE 19 -9.986 0.292 3.744 152 HE1 PHE 19 HE1 PHE 19 -14.030 0.977 6.532 153 HE2 PHE 19 HE2 PHE 19 -10.316 -1.052 5.801 154 HZ PHE 19 HZ PHE 19 -12.338 -0.709 7.196 155 HN1 NH2 20 HN1 NH2 20 -14.544 3.831 -0.102 156 HN2 NH2 20 HN2 NH2 20 -14.944 2.515 0.894 Start of MODEL 54 1 H1 ACE 1 H1 ACE 1 14.198 -0.489 0.035 2 H2 ACE 1 H2 ACE 1 13.254 -1.421 1.200 3 H3 ACE 1 H3 ACE 1 13.070 0.330 1.117 4 H ASP 2 H ASP 2 13.138 -2.139 -1.451 5 HA ASP 2 HA ASP 2 10.982 -0.930 -2.893 6 HB2 ASP 2 HB2 ASP 2 11.916 -3.823 -2.915 7 HB3 ASP 2 HB3 ASP 2 11.164 -2.938 -4.244 8 H TRP 3 H TRP 3 11.358 -3.395 -0.435 9 HA TRP 3 HA TRP 3 8.719 -4.431 -0.371 10 HB2 TRP 3 HB2 TRP 3 9.485 -5.463 1.639 11 HB3 TRP 3 HB3 TRP 3 10.978 -5.186 0.732 12 HD1 TRP 3 HD1 TRP 3 11.365 -2.196 1.104 13 HE1 TRP 3 HE1 TRP 3 11.831 -1.114 3.342 14 HE3 TRP 3 HE3 TRP 3 9.761 -5.921 4.187 15 HZ2 TRP 3 HZ2 TRP 3 11.657 -1.762 6.146 16 HZ3 TRP 3 HZ3 TRP 3 9.944 -5.671 6.647 17 HH2 TRP 3 HH2 TRP 3 10.888 -3.599 7.629 18 H PHE 4 H PHE 4 9.957 -1.376 0.506 19 HA PHE 4 HA PHE 4 7.918 -0.789 2.542 20 HB2 PHE 4 HB2 PHE 4 10.167 0.025 2.893 21 HB3 PHE 4 HB3 PHE 4 10.207 0.743 1.283 22 HD1 PHE 4 HD1 PHE 4 8.186 0.850 4.442 23 HD2 PHE 4 HD2 PHE 4 9.678 3.002 1.038 24 HE1 PHE 4 HE1 PHE 4 7.227 2.949 5.350 25 HE2 PHE 4 HE2 PHE 4 8.720 5.102 1.945 26 HZ PHE 4 HZ PHE 4 7.494 5.075 4.101 27 H LYS 5 H LYS 5 8.935 0.515 -0.616 28 HA LYS 5 HA LYS 5 6.477 2.054 -0.898 29 HB2 LYS 5 HB2 LYS 5 8.718 2.676 -1.840 30 HB3 LYS 5 HB3 LYS 5 8.614 1.276 -2.907 31 HG2 LYS 5 HG2 LYS 5 7.490 2.555 -4.379 32 HG3 LYS 5 HG3 LYS 5 6.170 2.648 -3.211 33 HD2 LYS 5 HD2 LYS 5 8.056 4.467 -2.248 34 HD3 LYS 5 HD3 LYS 5 8.084 4.702 -3.996 35 HE2 LYS 5 HE2 LYS 5 6.257 6.030 -3.624 36 HE3 LYS 5 HE3 LYS 5 5.375 4.496 -3.485 37 HZ1 LYS 5 HZ1 LYS 5 5.050 5.814 -1.495 38 HZ2 LYS 5 HZ2 LYS 5 6.729 5.946 -1.270 39 HZ3 LYS 5 HZ3 LYS 5 5.965 4.434 -1.125 40 H ALA 6 H ALA 6 7.463 -1.188 -1.298 41 HA ALA 6 HA ALA 6 5.556 -1.817 -3.454 42 HB1 ALA 6 HB1 ALA 6 6.458 -4.108 -3.105 43 HB2 ALA 6 HB2 ALA 6 7.384 -3.495 -1.735 44 HB3 ALA 6 HB3 ALA 6 7.723 -2.909 -3.365 45 H PHE 7 H PHE 7 5.919 -2.542 0.022 46 HA PHE 7 HA PHE 7 3.371 -3.934 0.101 47 HB2 PHE 7 HB2 PHE 7 4.055 -4.516 2.244 48 HB3 PHE 7 HB3 PHE 7 5.615 -4.114 1.538 49 HD1 PHE 7 HD1 PHE 7 6.172 -1.462 1.656 50 HD2 PHE 7 HD2 PHE 7 3.562 -3.593 4.311 51 HE1 PHE 7 HE1 PHE 7 6.479 0.301 3.373 52 HE2 PHE 7 HE2 PHE 7 3.868 -1.834 6.029 53 HZ PHE 7 HZ PHE 7 5.327 0.115 5.561 54 H TYR 8 H TYR 8 4.550 -0.706 0.756 55 HA TYR 8 HA TYR 8 2.114 0.223 2.033 56 HB2 TYR 8 HB2 TYR 8 4.632 1.030 2.102 57 HB3 TYR 8 HB3 TYR 8 4.125 2.003 0.721 58 HD1 TYR 8 HD1 TYR 8 1.698 3.148 1.085 59 HD2 TYR 8 HD2 TYR 8 4.428 2.009 4.200 60 HE1 TYR 8 HE1 TYR 8 0.618 4.766 2.624 61 HE2 TYR 8 HE2 TYR 8 3.348 3.627 5.738 62 HH TYR 8 HH TYR 8 0.665 5.702 4.634 63 H ASP 9 H ASP 9 3.372 -0.037 -1.229 64 HA ASP 9 HA ASP 9 1.514 1.846 -2.428 65 HB2 ASP 9 HB2 ASP 9 3.578 1.394 -3.539 66 HB3 ASP 9 HB3 ASP 9 3.346 -0.350 -3.408 67 H LYS 10 H LYS 10 1.711 -1.712 -2.256 68 HA LYS 10 HA LYS 10 -0.752 -2.236 -3.614 69 HB2 LYS 10 HB2 LYS 10 1.091 -3.710 -1.754 70 HB3 LYS 10 HB3 LYS 10 -0.416 -4.456 -2.285 71 HG2 LYS 10 HG2 LYS 10 1.639 -3.298 -4.185 72 HG3 LYS 10 HG3 LYS 10 1.567 -5.005 -3.743 73 HD2 LYS 10 HD2 LYS 10 -1.029 -4.572 -4.421 74 HD3 LYS 10 HD3 LYS 10 -0.224 -3.435 -5.504 75 HE2 LYS 10 HE2 LYS 10 1.283 -5.864 -5.545 76 HE3 LYS 10 HE3 LYS 10 -0.426 -6.275 -5.793 77 HZ1 LYS 10 HZ1 LYS 10 0.509 -5.649 -7.896 78 HZ2 LYS 10 HZ2 LYS 10 1.139 -4.210 -7.250 79 HZ3 LYS 10 HZ3 LYS 10 -0.541 -4.415 -7.398 80 H VAL 11 H VAL 11 0.030 -2.194 -0.101 81 HA VAL 11 HA VAL 11 -2.573 -2.766 0.852 82 HB VAL 11 HB VAL 11 -1.733 -1.665 2.922 83 HG11 VAL 11 HG11 VAL 11 -0.217 -3.649 1.333 84 HG12 VAL 11 HG12 VAL 11 -0.842 -3.764 2.979 85 HG13 VAL 11 HG13 VAL 11 0.675 -2.920 2.668 86 HG21 VAL 11 HG21 VAL 11 0.337 -0.651 0.976 87 HG22 VAL 11 HG22 VAL 11 0.702 -0.801 2.694 88 HG23 VAL 11 HG23 VAL 11 -0.600 0.261 2.159 89 H ALA 12 H ALA 12 -1.082 0.422 0.177 90 HA ALA 12 HA ALA 12 -3.307 2.012 0.940 91 HB1 ALA 12 HB1 ALA 12 -2.198 3.647 -0.663 92 HB2 ALA 12 HB2 ALA 12 -1.065 2.349 -1.045 93 HB3 ALA 12 HB3 ALA 12 -1.159 2.985 0.598 94 H GLU 13 H GLU 13 -2.686 0.131 -1.944 95 HA GLU 13 HA GLU 13 -4.684 1.400 -3.596 96 HB2 GLU 13 HB2 GLU 13 -2.817 0.087 -4.495 97 HB3 GLU 13 HB3 GLU 13 -3.388 -1.342 -3.634 98 HG2 GLU 13 HG2 GLU 13 -5.475 -1.311 -4.937 99 HG3 GLU 13 HG3 GLU 13 -4.930 0.135 -5.787 100 H LYS 14 H LYS 14 -4.671 -1.176 -1.212 101 HA LYS 14 HA LYS 14 -7.413 -1.983 -1.829 102 HB2 LYS 14 HB2 LYS 14 -5.524 -2.734 0.423 103 HB3 LYS 14 HB3 LYS 14 -7.000 -3.595 -0.016 104 HG2 LYS 14 HG2 LYS 14 -4.971 -3.148 -2.160 105 HG3 LYS 14 HG3 LYS 14 -4.614 -4.368 -0.934 106 HD2 LYS 14 HD2 LYS 14 -6.268 -5.767 -1.655 107 HD3 LYS 14 HD3 LYS 14 -7.362 -4.438 -2.044 108 HE2 LYS 14 HE2 LYS 14 -5.420 -4.032 -3.916 109 HE3 LYS 14 HE3 LYS 14 -5.377 -5.801 -3.770 110 HZ1 LYS 14 HZ1 LYS 14 -7.080 -5.112 -5.347 111 HZ2 LYS 14 HZ2 LYS 14 -7.819 -4.150 -4.158 112 HZ3 LYS 14 HZ3 LYS 14 -7.787 -5.839 -3.987 113 H PHE 15 H PHE 15 -5.777 0.294 0.157 114 HA PHE 15 HA PHE 15 -7.923 0.511 2.122 115 HB2 PHE 15 HB2 PHE 15 -5.677 1.030 2.816 116 HB3 PHE 15 HB3 PHE 15 -5.439 2.102 1.436 117 HD1 PHE 15 HD1 PHE 15 -7.995 1.686 4.162 118 HD2 PHE 15 HD2 PHE 15 -5.470 4.365 1.950 119 HE1 PHE 15 HE1 PHE 15 -8.852 3.595 5.496 120 HE2 PHE 15 HE2 PHE 15 -6.326 6.274 3.283 121 HZ PHE 15 HZ PHE 15 -8.016 5.888 5.056 122 H LYS 16 H LYS 16 -6.925 2.012 -0.868 123 HA LYS 16 HA LYS 16 -8.958 4.123 -0.703 124 HB2 LYS 16 HB2 LYS 16 -6.723 4.510 -1.686 125 HB3 LYS 16 HB3 LYS 16 -7.037 3.253 -2.883 126 HG2 LYS 16 HG2 LYS 16 -9.132 5.322 -2.723 127 HG3 LYS 16 HG3 LYS 16 -7.562 5.919 -3.264 128 HD2 LYS 16 HD2 LYS 16 -8.479 3.358 -4.462 129 HD3 LYS 16 HD3 LYS 16 -9.356 4.809 -4.949 130 HE2 LYS 16 HE2 LYS 16 -6.329 4.699 -4.977 131 HE3 LYS 16 HE3 LYS 16 -7.306 4.219 -6.378 132 HZ1 LYS 16 HZ1 LYS 16 -8.420 6.341 -6.323 133 HZ2 LYS 16 HZ2 LYS 16 -6.744 6.598 -6.419 134 HZ3 LYS 16 HZ3 LYS 16 -7.554 6.809 -4.941 135 H GLU 17 H GLU 17 -8.587 0.911 -1.937 136 HA GLU 17 HA GLU 17 -10.980 1.178 -3.662 137 HB2 GLU 17 HB2 GLU 17 -8.955 0.153 -4.604 138 HB3 GLU 17 HB3 GLU 17 -8.927 -1.020 -3.287 139 HG2 GLU 17 HG2 GLU 17 -11.018 -1.992 -4.025 140 HG3 GLU 17 HG3 GLU 17 -11.227 -0.728 -5.238 141 H ALA 18 H ALA 18 -9.673 -0.965 -1.143 142 HA ALA 18 HA ALA 18 -12.241 -2.220 -0.622 143 HB1 ALA 18 HB1 ALA 18 -10.924 -3.641 0.606 144 HB2 ALA 18 HB2 ALA 18 -10.047 -2.312 1.366 145 HB3 ALA 18 HB3 ALA 18 -9.613 -2.840 -0.260 146 H PHE 19 H PHE 19 -10.620 0.642 0.378 147 HA PHE 19 HA PHE 19 -10.962 2.125 2.219 148 HB2 PHE 19 HB2 PHE 19 -13.408 2.796 2.183 149 HB3 PHE 19 HB3 PHE 19 -12.629 2.765 0.602 150 HD1 PHE 19 HD1 PHE 19 -14.733 0.722 2.920 151 HD2 PHE 19 HD2 PHE 19 -13.452 1.392 -1.125 152 HE1 PHE 19 HE1 PHE 19 -16.413 -0.915 2.116 153 HE2 PHE 19 HE2 PHE 19 -15.131 -0.247 -1.927 154 HZ PHE 19 HZ PHE 19 -16.611 -1.399 -0.306 155 HN1 NH2 20 HN1 NH2 20 -11.797 -0.830 4.519 156 HN2 NH2 20 HN2 NH2 20 -10.851 -0.746 3.112 Start of MODEL 55 1 H1 ACE 1 H1 ACE 1 13.289 0.111 0.840 2 H2 ACE 1 H2 ACE 1 13.851 -1.521 0.470 3 H3 ACE 1 H3 ACE 1 12.518 -1.282 1.599 4 H ASP 2 H ASP 2 13.039 -2.414 -1.346 5 HA ASP 2 HA ASP 2 11.062 -1.063 -2.950 6 HB2 ASP 2 HB2 ASP 2 11.311 -3.180 -4.303 7 HB3 ASP 2 HB3 ASP 2 12.863 -2.440 -3.909 8 H TRP 3 H TRP 3 11.269 -3.704 -0.703 9 HA TRP 3 HA TRP 3 8.591 -4.695 -0.909 10 HB2 TRP 3 HB2 TRP 3 9.268 -5.766 1.272 11 HB3 TRP 3 HB3 TRP 3 10.492 -5.965 0.007 12 HD1 TRP 3 HD1 TRP 3 9.603 -3.399 2.724 13 HE1 TRP 3 HE1 TRP 3 11.742 -2.347 3.585 14 HE3 TRP 3 HE3 TRP 3 13.003 -5.925 -0.117 15 HZ2 TRP 3 HZ2 TRP 3 14.591 -2.590 3.211 16 HZ3 TRP 3 HZ3 TRP 3 15.429 -5.510 0.171 17 HH2 TRP 3 HH2 TRP 3 16.226 -3.849 1.829 18 H PHE 4 H PHE 4 10.091 -1.974 0.641 19 HA PHE 4 HA PHE 4 8.100 -1.529 2.698 20 HB2 PHE 4 HB2 PHE 4 10.673 -0.704 2.066 21 HB3 PHE 4 HB3 PHE 4 9.703 0.743 1.807 22 HD1 PHE 4 HD1 PHE 4 7.572 0.458 3.822 23 HD2 PHE 4 HD2 PHE 4 11.777 -0.380 4.108 24 HE1 PHE 4 HE1 PHE 4 7.485 0.841 6.274 25 HE2 PHE 4 HE2 PHE 4 11.686 0.000 6.558 26 HZ PHE 4 HZ PHE 4 9.541 0.611 7.640 27 H LYS 5 H LYS 5 9.020 0.232 -0.240 28 HA LYS 5 HA LYS 5 6.562 1.762 -0.321 29 HB2 LYS 5 HB2 LYS 5 8.153 2.885 -1.527 30 HB3 LYS 5 HB3 LYS 5 9.090 1.423 -1.800 31 HG2 LYS 5 HG2 LYS 5 7.475 0.779 -3.602 32 HG3 LYS 5 HG3 LYS 5 6.656 2.325 -3.371 33 HD2 LYS 5 HD2 LYS 5 9.103 3.299 -3.659 34 HD3 LYS 5 HD3 LYS 5 9.380 1.778 -4.503 35 HE2 LYS 5 HE2 LYS 5 7.982 2.344 -6.259 36 HE3 LYS 5 HE3 LYS 5 6.925 3.333 -5.230 37 HZ1 LYS 5 HZ1 LYS 5 9.158 4.676 -4.928 38 HZ2 LYS 5 HZ2 LYS 5 8.112 4.987 -6.231 39 HZ3 LYS 5 HZ3 LYS 5 9.493 4.026 -6.459 40 H ALA 6 H ALA 6 7.398 -1.465 -0.932 41 HA ALA 6 HA ALA 6 5.581 -1.973 -3.155 42 HB1 ALA 6 HB1 ALA 6 7.386 -3.449 -1.331 43 HB2 ALA 6 HB2 ALA 6 7.356 -3.433 -3.088 44 HB3 ALA 6 HB3 ALA 6 6.168 -4.381 -2.192 45 H PHE 7 H PHE 7 5.484 -2.405 0.392 46 HA PHE 7 HA PHE 7 2.798 -3.559 0.189 47 HB2 PHE 7 HB2 PHE 7 3.090 -4.112 2.492 48 HB3 PHE 7 HB3 PHE 7 4.659 -4.351 1.741 49 HD1 PHE 7 HD1 PHE 7 2.741 -1.530 3.351 50 HD2 PHE 7 HD2 PHE 7 6.493 -3.576 2.921 51 HE1 PHE 7 HE1 PHE 7 3.763 0.001 5.004 52 HE2 PHE 7 HE2 PHE 7 7.515 -2.039 4.569 53 HZ PHE 7 HZ PHE 7 6.151 -0.253 5.613 54 H TYR 8 H TYR 8 4.325 -0.547 1.222 55 HA TYR 8 HA TYR 8 1.941 0.638 2.322 56 HB2 TYR 8 HB2 TYR 8 4.345 1.308 2.720 57 HB3 TYR 8 HB3 TYR 8 4.367 1.968 1.085 58 HD1 TYR 8 HD1 TYR 8 1.899 2.006 3.909 59 HD2 TYR 8 HD2 TYR 8 4.184 4.290 1.082 60 HE1 TYR 8 HE1 TYR 8 0.840 4.089 4.737 61 HE2 TYR 8 HE2 TYR 8 3.126 6.376 1.907 62 HH TYR 8 HH TYR 8 1.970 6.996 4.371 63 H ASP 9 H ASP 9 3.326 0.326 -0.882 64 HA ASP 9 HA ASP 9 1.588 2.288 -2.146 65 HB2 ASP 9 HB2 ASP 9 3.838 1.724 -2.965 66 HB3 ASP 9 HB3 ASP 9 3.342 0.050 -3.201 67 H LYS 10 H LYS 10 1.861 -1.279 -2.383 68 HA LYS 10 HA LYS 10 -0.533 -1.752 -3.808 69 HB2 LYS 10 HB2 LYS 10 1.256 -3.399 -3.380 70 HB3 LYS 10 HB3 LYS 10 0.861 -3.390 -1.662 71 HG2 LYS 10 HG2 LYS 10 -0.313 -5.267 -2.410 72 HG3 LYS 10 HG3 LYS 10 -1.552 -4.011 -2.491 73 HD2 LYS 10 HD2 LYS 10 0.198 -4.470 -4.884 74 HD3 LYS 10 HD3 LYS 10 -1.128 -5.593 -4.569 75 HE2 LYS 10 HE2 LYS 10 -2.507 -4.089 -5.565 76 HE3 LYS 10 HE3 LYS 10 -2.216 -3.013 -4.184 77 HZ1 LYS 10 HZ1 LYS 10 0.043 -2.661 -5.483 78 HZ2 LYS 10 HZ2 LYS 10 -1.336 -1.726 -5.817 79 HZ3 LYS 10 HZ3 LYS 10 -0.938 -3.042 -6.814 80 H VAL 11 H VAL 11 0.041 -1.024 -0.424 81 HA VAL 11 HA VAL 11 -2.528 -1.815 0.576 82 HB VAL 11 HB VAL 11 -0.164 -0.303 1.442 83 HG11 VAL 11 HG11 VAL 11 -1.460 1.252 2.511 84 HG12 VAL 11 HG12 VAL 11 -1.668 -0.049 3.683 85 HG13 VAL 11 HG13 VAL 11 -2.895 0.230 2.448 86 HG21 VAL 11 HG21 VAL 11 -1.139 -2.861 1.768 87 HG22 VAL 11 HG22 VAL 11 -1.521 -2.093 3.309 88 HG23 VAL 11 HG23 VAL 11 0.145 -2.133 2.734 89 H ALA 12 H ALA 12 -1.177 1.297 -0.492 90 HA ALA 12 HA ALA 12 -3.424 2.924 0.086 91 HB1 ALA 12 HB1 ALA 12 -1.775 3.375 -2.355 92 HB2 ALA 12 HB2 ALA 12 -0.947 3.328 -0.799 93 HB3 ALA 12 HB3 ALA 12 -2.222 4.512 -1.082 94 H GLU 13 H GLU 13 -2.769 0.746 -2.594 95 HA GLU 13 HA GLU 13 -5.014 1.656 -4.197 96 HB2 GLU 13 HB2 GLU 13 -3.036 -0.589 -4.173 97 HB3 GLU 13 HB3 GLU 13 -4.469 -0.745 -5.189 98 HG2 GLU 13 HG2 GLU 13 -3.578 0.638 -6.723 99 HG3 GLU 13 HG3 GLU 13 -3.377 1.896 -5.504 100 H LYS 14 H LYS 14 -4.414 -0.650 -1.657 101 HA LYS 14 HA LYS 14 -7.077 -1.864 -1.887 102 HB2 LYS 14 HB2 LYS 14 -4.678 -2.869 -1.233 103 HB3 LYS 14 HB3 LYS 14 -5.220 -2.397 0.378 104 HG2 LYS 14 HG2 LYS 14 -6.582 -4.183 0.481 105 HG3 LYS 14 HG3 LYS 14 -7.387 -3.684 -1.007 106 HD2 LYS 14 HD2 LYS 14 -6.364 -5.319 -2.165 107 HD3 LYS 14 HD3 LYS 14 -4.780 -4.759 -1.625 108 HE2 LYS 14 HE2 LYS 14 -4.619 -6.436 -0.100 109 HE3 LYS 14 HE3 LYS 14 -6.259 -6.129 0.505 110 HZ1 LYS 14 HZ1 LYS 14 -5.524 -7.609 -1.964 111 HZ2 LYS 14 HZ2 LYS 14 -7.112 -7.178 -1.547 112 HZ3 LYS 14 HZ3 LYS 14 -6.237 -8.258 -0.568 113 H PHE 15 H PHE 15 -5.626 0.817 -0.465 114 HA PHE 15 HA PHE 15 -7.241 0.908 1.946 115 HB2 PHE 15 HB2 PHE 15 -4.951 2.126 0.903 116 HB3 PHE 15 HB3 PHE 15 -6.150 3.416 0.964 117 HD1 PHE 15 HD1 PHE 15 -7.725 2.145 3.323 118 HD2 PHE 15 HD2 PHE 15 -3.567 3.023 2.700 119 HE1 PHE 15 HE1 PHE 15 -7.396 2.334 5.776 120 HE2 PHE 15 HE2 PHE 15 -3.236 3.214 5.149 121 HZ PHE 15 HZ PHE 15 -5.152 2.869 6.688 122 H LYS 16 H LYS 16 -7.232 2.225 -1.294 123 HA LYS 16 HA LYS 16 -9.739 3.710 -0.873 124 HB2 LYS 16 HB2 LYS 16 -7.852 4.582 -2.233 125 HB3 LYS 16 HB3 LYS 16 -8.039 3.216 -3.333 126 HG2 LYS 16 HG2 LYS 16 -9.334 4.777 -4.442 127 HG3 LYS 16 HG3 LYS 16 -10.563 4.074 -3.390 128 HD2 LYS 16 HD2 LYS 16 -10.917 6.140 -2.562 129 HD3 LYS 16 HD3 LYS 16 -9.311 6.051 -1.838 130 HE2 LYS 16 HE2 LYS 16 -9.858 7.012 -4.670 131 HE3 LYS 16 HE3 LYS 16 -9.562 8.075 -3.278 132 HZ1 LYS 16 HZ1 LYS 16 -7.421 7.788 -3.917 133 HZ2 LYS 16 HZ2 LYS 16 -7.721 6.300 -4.680 134 HZ3 LYS 16 HZ3 LYS 16 -7.560 6.374 -2.991 135 H GLU 17 H GLU 17 -8.657 0.616 -1.951 136 HA GLU 17 HA GLU 17 -11.188 0.068 -3.374 137 HB2 GLU 17 HB2 GLU 17 -8.793 -0.527 -4.142 138 HB3 GLU 17 HB3 GLU 17 -8.876 -1.808 -2.932 139 HG2 GLU 17 HG2 GLU 17 -10.927 -2.682 -4.000 140 HG3 GLU 17 HG3 GLU 17 -10.828 -1.412 -5.220 141 H ALA 18 H ALA 18 -9.246 -1.274 -0.729 142 HA ALA 18 HA ALA 18 -11.390 -3.023 0.183 143 HB1 ALA 18 HB1 ALA 18 -9.076 -2.401 1.912 144 HB2 ALA 18 HB2 ALA 18 -8.664 -2.983 0.299 145 HB3 ALA 18 HB3 ALA 18 -9.671 -3.967 1.360 146 H PHE 19 H PHE 19 -10.460 0.229 0.660 147 HA PHE 19 HA PHE 19 -11.108 1.887 2.209 148 HB2 PHE 19 HB2 PHE 19 -13.424 2.002 2.347 149 HB3 PHE 19 HB3 PHE 19 -13.239 0.837 1.042 150 HD1 PHE 19 HD1 PHE 19 -13.635 1.050 4.763 151 HD2 PHE 19 HD2 PHE 19 -14.244 -1.283 1.207 152 HE1 PHE 19 HE1 PHE 19 -14.917 -0.614 6.076 153 HE2 PHE 19 HE2 PHE 19 -15.528 -2.948 2.522 154 HZ PHE 19 HZ PHE 19 -15.866 -2.613 4.956 155 HN1 NH2 20 HN1 NH2 20 -11.297 1.048 5.734 156 HN2 NH2 20 HN2 NH2 20 -11.845 2.210 4.626 Start of MODEL 56 1 H1 ACE 1 H1 ACE 1 13.885 -0.638 1.155 2 H2 ACE 1 H2 ACE 1 13.941 -2.323 0.635 3 H3 ACE 1 H3 ACE 1 12.735 -1.804 1.812 4 H ASP 2 H ASP 2 13.392 -2.217 -1.508 5 HA ASP 2 HA ASP 2 11.525 -0.384 -2.644 6 HB2 ASP 2 HB2 ASP 2 13.306 -1.779 -3.810 7 HB3 ASP 2 HB3 ASP 2 12.260 -3.180 -3.565 8 H TRP 3 H TRP 3 11.419 -3.580 -1.256 9 HA TRP 3 HA TRP 3 8.683 -4.235 -1.716 10 HB2 TRP 3 HB2 TRP 3 9.191 -5.863 0.142 11 HB3 TRP 3 HB3 TRP 3 10.423 -5.857 -1.129 12 HD1 TRP 3 HD1 TRP 3 9.714 -3.934 2.125 13 HE1 TRP 3 HE1 TRP 3 11.921 -3.388 3.239 14 HE3 TRP 3 HE3 TRP 3 12.920 -6.077 -1.212 15 HZ2 TRP 3 HZ2 TRP 3 14.733 -3.865 2.855 16 HZ3 TRP 3 HZ3 TRP 3 15.364 -6.032 -0.803 17 HH2 TRP 3 HH2 TRP 3 16.273 -4.930 1.223 18 H PHE 4 H PHE 4 10.283 -2.084 0.473 19 HA PHE 4 HA PHE 4 8.289 -2.076 2.571 20 HB2 PHE 4 HB2 PHE 4 10.877 -1.010 1.975 21 HB3 PHE 4 HB3 PHE 4 9.829 0.310 2.493 22 HD1 PHE 4 HD1 PHE 4 7.987 -1.236 4.305 23 HD2 PHE 4 HD2 PHE 4 12.261 -1.296 3.886 24 HE1 PHE 4 HE1 PHE 4 8.206 -1.990 6.657 25 HE2 PHE 4 HE2 PHE 4 12.482 -2.049 6.238 26 HZ PHE 4 HZ PHE 4 10.455 -2.395 7.625 27 H LYS 5 H LYS 5 9.324 0.423 0.273 28 HA LYS 5 HA LYS 5 6.868 1.926 0.539 29 HB2 LYS 5 HB2 LYS 5 7.796 3.200 -1.333 30 HB3 LYS 5 HB3 LYS 5 9.098 2.813 -0.211 31 HG2 LYS 5 HG2 LYS 5 9.156 0.623 -1.831 32 HG3 LYS 5 HG3 LYS 5 8.652 1.870 -2.973 33 HD2 LYS 5 HD2 LYS 5 10.814 2.717 -1.165 34 HD3 LYS 5 HD3 LYS 5 11.259 1.387 -2.233 35 HE2 LYS 5 HE2 LYS 5 9.776 3.691 -3.444 36 HE3 LYS 5 HE3 LYS 5 11.494 3.914 -3.052 37 HZ1 LYS 5 HZ1 LYS 5 10.262 1.858 -4.787 38 HZ2 LYS 5 HZ2 LYS 5 11.811 1.648 -4.122 39 HZ3 LYS 5 HZ3 LYS 5 11.504 2.950 -5.169 40 H ALA 6 H ALA 6 7.777 -0.980 -0.995 41 HA ALA 6 HA ALA 6 5.827 -0.857 -3.183 42 HB1 ALA 6 HB1 ALA 6 7.672 -2.862 -1.965 43 HB2 ALA 6 HB2 ALA 6 7.752 -2.151 -3.569 44 HB3 ALA 6 HB3 ALA 6 6.521 -3.359 -3.196 45 H PHE 7 H PHE 7 5.921 -1.693 0.154 46 HA PHE 7 HA PHE 7 3.561 -3.402 0.166 47 HB2 PHE 7 HB2 PHE 7 5.543 -2.258 2.063 48 HB3 PHE 7 HB3 PHE 7 3.973 -2.695 2.731 49 HD1 PHE 7 HD1 PHE 7 5.537 -4.425 -0.149 50 HD2 PHE 7 HD2 PHE 7 4.736 -4.550 4.070 51 HE1 PHE 7 HE1 PHE 7 6.252 -6.798 -0.082 52 HE2 PHE 7 HE2 PHE 7 5.452 -6.921 4.135 53 HZ PHE 7 HZ PHE 7 6.205 -8.047 2.059 54 H TYR 8 H TYR 8 4.372 -0.163 1.445 55 HA TYR 8 HA TYR 8 1.732 0.583 2.176 56 HB2 TYR 8 HB2 TYR 8 2.941 2.350 2.920 57 HB3 TYR 8 HB3 TYR 8 4.353 1.650 2.140 58 HD1 TYR 8 HD1 TYR 8 1.645 4.136 1.842 59 HD2 TYR 8 HD2 TYR 8 5.130 2.461 -0.031 60 HE1 TYR 8 HE1 TYR 8 1.708 6.043 0.257 61 HE2 TYR 8 HE2 TYR 8 5.194 4.370 -1.615 62 HH TYR 8 HH TYR 8 4.314 6.868 -1.517 63 H ASP 9 H ASP 9 3.383 0.517 -0.903 64 HA ASP 9 HA ASP 9 1.559 2.215 -2.355 65 HB2 ASP 9 HB2 ASP 9 3.799 1.741 -3.152 66 HB3 ASP 9 HB3 ASP 9 3.485 0.005 -3.128 67 H LYS 10 H LYS 10 1.966 -1.340 -2.386 68 HA LYS 10 HA LYS 10 -0.365 -2.004 -3.827 69 HB2 LYS 10 HB2 LYS 10 1.095 -3.769 -3.515 70 HB3 LYS 10 HB3 LYS 10 1.480 -3.291 -1.864 71 HG2 LYS 10 HG2 LYS 10 -0.500 -4.268 -0.998 72 HG3 LYS 10 HG3 LYS 10 -1.242 -4.382 -2.594 73 HD2 LYS 10 HD2 LYS 10 -0.410 -6.457 -2.818 74 HD3 LYS 10 HD3 LYS 10 1.224 -5.803 -2.703 75 HE2 LYS 10 HE2 LYS 10 -0.121 -5.971 -0.090 76 HE3 LYS 10 HE3 LYS 10 0.102 -7.548 -0.872 77 HZ1 LYS 10 HZ1 LYS 10 2.155 -5.495 -0.283 78 HZ2 LYS 10 HZ2 LYS 10 2.421 -6.739 -1.411 79 HZ3 LYS 10 HZ3 LYS 10 2.123 -7.115 0.219 80 H VAL 11 H VAL 11 0.017 -2.147 -0.251 81 HA VAL 11 HA VAL 11 -2.616 -2.645 0.482 82 HB VAL 11 HB VAL 11 -2.027 -1.482 2.565 83 HG11 VAL 11 HG11 VAL 11 -0.521 -3.522 1.326 84 HG12 VAL 11 HG12 VAL 11 -0.613 -3.170 3.052 85 HG13 VAL 11 HG13 VAL 11 0.657 -2.439 2.069 86 HG21 VAL 11 HG21 VAL 11 -1.098 0.566 1.689 87 HG22 VAL 11 HG22 VAL 11 0.197 -0.314 0.880 88 HG23 VAL 11 HG23 VAL 11 0.155 -0.230 2.641 89 H ALA 12 H ALA 12 -1.178 0.524 -0.288 90 HA ALA 12 HA ALA 12 -3.389 2.192 0.174 91 HB1 ALA 12 HB1 ALA 12 -0.900 2.185 -1.298 92 HB2 ALA 12 HB2 ALA 12 -1.725 3.539 -0.524 93 HB3 ALA 12 HB3 ALA 12 -2.142 3.079 -2.174 94 H GLU 13 H GLU 13 -2.743 0.034 -2.553 95 HA GLU 13 HA GLU 13 -4.906 0.979 -4.194 96 HB2 GLU 13 HB2 GLU 13 -2.940 -0.436 -4.890 97 HB3 GLU 13 HB3 GLU 13 -3.671 -1.785 -4.019 98 HG2 GLU 13 HG2 GLU 13 -5.319 -0.300 -6.035 99 HG3 GLU 13 HG3 GLU 13 -4.131 -1.474 -6.602 100 H LYS 14 H LYS 14 -4.619 -1.306 -1.536 101 HA LYS 14 HA LYS 14 -7.351 -2.276 -1.810 102 HB2 LYS 14 HB2 LYS 14 -5.250 -3.515 -0.952 103 HB3 LYS 14 HB3 LYS 14 -5.481 -2.594 0.535 104 HG2 LYS 14 HG2 LYS 14 -6.691 -4.551 0.979 105 HG3 LYS 14 HG3 LYS 14 -7.947 -3.465 0.383 106 HD2 LYS 14 HD2 LYS 14 -8.097 -4.540 -1.673 107 HD3 LYS 14 HD3 LYS 14 -6.448 -5.156 -1.587 108 HE2 LYS 14 HE2 LYS 14 -7.393 -6.509 0.493 109 HE3 LYS 14 HE3 LYS 14 -8.942 -6.258 -0.335 110 HZ1 LYS 14 HZ1 LYS 14 -7.221 -8.199 -0.986 111 HZ2 LYS 14 HZ2 LYS 14 -6.711 -6.973 -2.045 112 HZ3 LYS 14 HZ3 LYS 14 -8.320 -7.513 -2.079 113 H PHE 15 H PHE 15 -5.625 0.289 -0.270 114 HA PHE 15 HA PHE 15 -7.491 0.815 1.852 115 HB2 PHE 15 HB2 PHE 15 -5.233 2.159 0.462 116 HB3 PHE 15 HB3 PHE 15 -6.340 3.199 1.357 117 HD1 PHE 15 HD1 PHE 15 -5.457 -0.324 2.177 118 HD2 PHE 15 HD2 PHE 15 -4.984 3.817 3.216 119 HE1 PHE 15 HE1 PHE 15 -4.373 -0.982 4.309 120 HE2 PHE 15 HE2 PHE 15 -3.901 3.160 5.346 121 HZ PHE 15 HZ PHE 15 -3.594 0.762 5.893 122 H LYS 16 H LYS 16 -7.158 1.778 -1.499 123 HA LYS 16 HA LYS 16 -9.432 3.602 -1.449 124 HB2 LYS 16 HB2 LYS 16 -7.540 2.449 -3.465 125 HB3 LYS 16 HB3 LYS 16 -9.000 3.267 -4.023 126 HG2 LYS 16 HG2 LYS 16 -8.382 5.312 -2.991 127 HG3 LYS 16 HG3 LYS 16 -7.134 4.534 -2.018 128 HD2 LYS 16 HD2 LYS 16 -6.760 4.111 -4.891 129 HD3 LYS 16 HD3 LYS 16 -6.714 5.814 -4.435 130 HE2 LYS 16 HE2 LYS 16 -5.243 4.340 -2.466 131 HE3 LYS 16 HE3 LYS 16 -4.658 3.870 -4.074 132 HZ1 LYS 16 HZ1 LYS 16 -4.972 6.459 -4.457 133 HZ2 LYS 16 HZ2 LYS 16 -3.522 5.806 -3.863 134 HZ3 LYS 16 HZ3 LYS 16 -4.647 6.494 -2.792 135 H GLU 17 H GLU 17 -8.854 0.202 -2.011 136 HA GLU 17 HA GLU 17 -11.574 -0.163 -3.128 137 HB2 GLU 17 HB2 GLU 17 -9.122 -1.232 -3.714 138 HB3 GLU 17 HB3 GLU 17 -9.829 -2.489 -2.698 139 HG2 GLU 17 HG2 GLU 17 -10.921 -1.349 -5.276 140 HG3 GLU 17 HG3 GLU 17 -10.499 -3.024 -4.921 141 H ALA 18 H ALA 18 -9.985 -0.232 -0.167 142 HA ALA 18 HA ALA 18 -11.829 -2.212 1.028 143 HB1 ALA 18 HB1 ALA 18 -10.221 -2.058 2.922 144 HB2 ALA 18 HB2 ALA 18 -9.352 -0.789 2.058 145 HB3 ALA 18 HB3 ALA 18 -9.397 -2.427 1.406 146 H PHE 19 H PHE 19 -11.152 1.134 0.735 147 HA PHE 19 HA PHE 19 -11.819 2.986 2.189 148 HB2 PHE 19 HB2 PHE 19 -14.035 3.483 1.277 149 HB3 PHE 19 HB3 PHE 19 -13.035 2.729 0.035 150 HD1 PHE 19 HD1 PHE 19 -13.213 0.159 -0.227 151 HD2 PHE 19 HD2 PHE 19 -16.109 2.554 1.849 152 HE1 PHE 19 HE1 PHE 19 -14.888 -1.655 -0.475 153 HE2 PHE 19 HE2 PHE 19 -17.786 0.745 1.603 154 HZ PHE 19 HZ PHE 19 -17.175 -1.359 0.442 155 HN1 NH2 20 HN1 NH2 20 -12.939 1.192 5.220 156 HN2 NH2 20 HN2 NH2 20 -11.530 1.320 4.282 Start of MODEL 57 1 H1 ACE 1 H1 ACE 1 13.909 -2.599 0.015 2 H2 ACE 1 H2 ACE 1 12.745 -2.256 1.297 3 H3 ACE 1 H3 ACE 1 13.921 -1.031 0.825 4 H ASP 2 H ASP 2 13.240 -2.226 -2.041 5 HA ASP 2 HA ASP 2 11.422 -0.130 -2.797 6 HB2 ASP 2 HB2 ASP 2 13.229 -1.599 -4.107 7 HB3 ASP 2 HB3 ASP 2 11.828 -2.633 -4.391 8 H TRP 3 H TRP 3 11.330 -3.479 -1.891 9 HA TRP 3 HA TRP 3 8.576 -4.016 -2.464 10 HB2 TRP 3 HB2 TRP 3 9.096 -6.104 -1.493 11 HB3 TRP 3 HB3 TRP 3 10.683 -5.543 -2.032 12 HD1 TRP 3 HD1 TRP 3 11.517 -3.551 0.038 13 HE1 TRP 3 HE1 TRP 3 11.844 -4.110 2.489 14 HE3 TRP 3 HE3 TRP 3 8.814 -7.867 0.311 15 HZ2 TRP 3 HZ2 TRP 3 11.138 -6.161 4.359 16 HZ3 TRP 3 HZ3 TRP 3 8.669 -9.117 2.450 17 HH2 TRP 3 HH2 TRP 3 9.827 -8.270 4.473 18 H PHE 4 H PHE 4 10.236 -2.309 0.044 19 HA PHE 4 HA PHE 4 8.239 -2.636 2.129 20 HB2 PHE 4 HB2 PHE 4 10.885 -1.904 1.946 21 HB3 PHE 4 HB3 PHE 4 10.087 -0.357 2.231 22 HD1 PHE 4 HD1 PHE 4 9.866 -3.906 3.454 23 HD2 PHE 4 HD2 PHE 4 9.766 0.272 4.439 24 HE1 PHE 4 HE1 PHE 4 9.601 -4.479 5.855 25 HE2 PHE 4 HE2 PHE 4 9.502 -0.298 6.838 26 HZ PHE 4 HZ PHE 4 9.421 -2.674 7.546 27 H LYS 5 H LYS 5 9.399 0.167 0.255 28 HA LYS 5 HA LYS 5 7.069 1.770 0.808 29 HB2 LYS 5 HB2 LYS 5 9.569 2.063 -0.384 30 HB3 LYS 5 HB3 LYS 5 8.440 2.275 -1.722 31 HG2 LYS 5 HG2 LYS 5 8.868 4.440 -0.658 32 HG3 LYS 5 HG3 LYS 5 7.196 3.956 -0.376 33 HD2 LYS 5 HD2 LYS 5 7.582 4.242 1.826 34 HD3 LYS 5 HD3 LYS 5 8.632 2.828 1.753 35 HE2 LYS 5 HE2 LYS 5 10.296 4.252 2.395 36 HE3 LYS 5 HE3 LYS 5 10.233 4.868 0.731 37 HZ1 LYS 5 HZ1 LYS 5 8.752 5.868 3.098 38 HZ2 LYS 5 HZ2 LYS 5 8.315 6.278 1.508 39 HZ3 LYS 5 HZ3 LYS 5 9.838 6.722 2.114 40 H ALA 6 H ALA 6 7.724 -0.956 -1.140 41 HA ALA 6 HA ALA 6 5.675 -0.473 -3.173 42 HB1 ALA 6 HB1 ALA 6 7.477 -1.811 -3.847 43 HB2 ALA 6 HB2 ALA 6 6.238 -3.010 -3.469 44 HB3 ALA 6 HB3 ALA 6 7.508 -2.655 -2.307 45 H PHE 7 H PHE 7 5.881 -1.702 0.034 46 HA PHE 7 HA PHE 7 3.373 -3.204 -0.076 47 HB2 PHE 7 HB2 PHE 7 5.523 -2.553 1.895 48 HB3 PHE 7 HB3 PHE 7 3.957 -3.078 2.513 49 HD1 PHE 7 HD1 PHE 7 5.192 -4.208 -0.762 50 HD2 PHE 7 HD2 PHE 7 4.856 -5.181 3.410 51 HE1 PHE 7 HE1 PHE 7 5.789 -6.562 -1.261 52 HE2 PHE 7 HE2 PHE 7 5.451 -7.534 2.911 53 HZ PHE 7 HZ PHE 7 5.915 -8.228 0.574 54 H TYR 8 H TYR 8 4.642 -0.280 1.503 55 HA TYR 8 HA TYR 8 2.320 0.720 2.713 56 HB2 TYR 8 HB2 TYR 8 4.387 1.833 3.056 57 HB3 TYR 8 HB3 TYR 8 4.716 1.935 1.326 58 HD1 TYR 8 HD1 TYR 8 2.760 3.337 4.125 59 HD2 TYR 8 HD2 TYR 8 3.722 3.663 -0.051 60 HE1 TYR 8 HE1 TYR 8 1.711 5.582 4.057 61 HE2 TYR 8 HE2 TYR 8 2.672 5.910 -0.117 62 HH TYR 8 HH TYR 8 1.260 7.362 2.823 63 H ASP 9 H ASP 9 3.389 0.829 -0.660 64 HA ASP 9 HA ASP 9 1.134 2.428 -1.571 65 HB2 ASP 9 HB2 ASP 9 3.277 0.756 -2.907 66 HB3 ASP 9 HB3 ASP 9 2.080 1.684 -3.815 67 H LYS 10 H LYS 10 2.000 -0.987 -1.373 68 HA LYS 10 HA LYS 10 -0.118 -2.122 -2.892 69 HB2 LYS 10 HB2 LYS 10 1.887 -3.295 -2.005 70 HB3 LYS 10 HB3 LYS 10 1.242 -3.128 -0.373 71 HG2 LYS 10 HG2 LYS 10 0.058 -5.014 -0.661 72 HG3 LYS 10 HG3 LYS 10 -0.823 -4.245 -1.982 73 HD2 LYS 10 HD2 LYS 10 1.028 -4.886 -3.534 74 HD3 LYS 10 HD3 LYS 10 1.798 -5.755 -2.204 75 HE2 LYS 10 HE2 LYS 10 0.160 -7.420 -2.166 76 HE3 LYS 10 HE3 LYS 10 -1.073 -6.361 -2.877 77 HZ1 LYS 10 HZ1 LYS 10 -0.421 -6.889 -4.926 78 HZ2 LYS 10 HZ2 LYS 10 0.520 -8.128 -4.244 79 HZ3 LYS 10 HZ3 LYS 10 1.215 -6.613 -4.568 80 H VAL 11 H VAL 11 0.044 -1.788 0.681 81 HA VAL 11 HA VAL 11 -2.625 -2.472 1.232 82 HB VAL 11 HB VAL 11 -2.208 -0.956 3.272 83 HG11 VAL 11 HG11 VAL 11 -1.451 -3.480 2.740 84 HG12 VAL 11 HG12 VAL 11 -1.043 -2.672 4.253 85 HG13 VAL 11 HG13 VAL 11 0.143 -2.753 2.950 86 HG21 VAL 11 HG21 VAL 11 -0.051 -0.120 1.507 87 HG22 VAL 11 HG22 VAL 11 0.584 -0.732 3.033 88 HG23 VAL 11 HG23 VAL 11 -0.581 0.591 3.028 89 H ALA 12 H ALA 12 -1.277 0.760 0.448 90 HA ALA 12 HA ALA 12 -3.682 2.241 0.748 91 HB1 ALA 12 HB1 ALA 12 -1.588 2.778 -1.339 92 HB2 ALA 12 HB2 ALA 12 -1.226 2.948 0.379 93 HB3 ALA 12 HB3 ALA 12 -2.485 3.938 -0.359 94 H GLU 13 H GLU 13 -2.589 0.127 -1.827 95 HA GLU 13 HA GLU 13 -4.556 1.006 -3.760 96 HB2 GLU 13 HB2 GLU 13 -2.758 -0.155 -4.706 97 HB3 GLU 13 HB3 GLU 13 -2.667 -1.295 -3.370 98 HG2 GLU 13 HG2 GLU 13 -5.147 -1.331 -5.029 99 HG3 GLU 13 HG3 GLU 13 -3.679 -1.997 -5.745 100 H LYS 14 H LYS 14 -4.399 -1.290 -1.113 101 HA LYS 14 HA LYS 14 -6.941 -2.549 -1.669 102 HB2 LYS 14 HB2 LYS 14 -4.727 -3.097 -0.156 103 HB3 LYS 14 HB3 LYS 14 -5.854 -2.522 1.071 104 HG2 LYS 14 HG2 LYS 14 -6.623 -4.662 1.060 105 HG3 LYS 14 HG3 LYS 14 -7.465 -4.166 -0.411 106 HD2 LYS 14 HD2 LYS 14 -5.443 -4.879 -1.729 107 HD3 LYS 14 HD3 LYS 14 -4.761 -5.526 -0.235 108 HE2 LYS 14 HE2 LYS 14 -7.342 -6.405 -1.579 109 HE3 LYS 14 HE3 LYS 14 -5.862 -7.362 -1.373 110 HZ1 LYS 14 HZ1 LYS 14 -7.862 -6.595 0.609 111 HZ2 LYS 14 HZ2 LYS 14 -6.241 -6.589 1.118 112 HZ3 LYS 14 HZ3 LYS 14 -6.937 -8.011 0.499 113 H PHE 15 H PHE 15 -5.724 0.234 0.054 114 HA PHE 15 HA PHE 15 -8.089 0.756 1.609 115 HB2 PHE 15 HB2 PHE 15 -6.242 1.896 2.415 116 HB3 PHE 15 HB3 PHE 15 -5.565 2.131 0.806 117 HD1 PHE 15 HD1 PHE 15 -7.995 3.407 3.284 118 HD2 PHE 15 HD2 PHE 15 -6.182 4.037 -0.558 119 HE1 PHE 15 HE1 PHE 15 -8.908 5.713 3.231 120 HE2 PHE 15 HE2 PHE 15 -7.094 6.341 -0.612 121 HZ PHE 15 HZ PHE 15 -8.456 7.181 1.282 122 H LYS 16 H LYS 16 -7.015 1.519 -1.652 123 HA LYS 16 HA LYS 16 -9.126 3.409 -2.256 124 HB2 LYS 16 HB2 LYS 16 -7.220 3.449 -3.667 125 HB3 LYS 16 HB3 LYS 16 -7.205 1.693 -3.834 126 HG2 LYS 16 HG2 LYS 16 -9.043 1.699 -5.323 127 HG3 LYS 16 HG3 LYS 16 -9.536 3.325 -4.850 128 HD2 LYS 16 HD2 LYS 16 -7.394 4.189 -5.851 129 HD3 LYS 16 HD3 LYS 16 -7.074 2.563 -6.453 130 HE2 LYS 16 HE2 LYS 16 -9.377 4.392 -7.210 131 HE3 LYS 16 HE3 LYS 16 -8.135 3.705 -8.274 132 HZ1 LYS 16 HZ1 LYS 16 -8.947 1.469 -7.434 133 HZ2 LYS 16 HZ2 LYS 16 -9.967 2.290 -8.517 134 HZ3 LYS 16 HZ3 LYS 16 -10.313 2.292 -6.854 135 H GLU 17 H GLU 17 -8.756 -0.079 -2.338 136 HA GLU 17 HA GLU 17 -11.443 -0.419 -3.539 137 HB2 GLU 17 HB2 GLU 17 -9.137 -2.280 -2.941 138 HB3 GLU 17 HB3 GLU 17 -10.645 -2.799 -3.693 139 HG2 GLU 17 HG2 GLU 17 -8.873 -0.607 -4.799 140 HG3 GLU 17 HG3 GLU 17 -8.814 -2.285 -5.343 141 H ALA 18 H ALA 18 -10.025 -0.208 -0.515 142 HA ALA 18 HA ALA 18 -11.865 -2.122 0.790 143 HB1 ALA 18 HB1 ALA 18 -9.505 -2.227 1.377 144 HB2 ALA 18 HB2 ALA 18 -10.377 -1.564 2.760 145 HB3 ALA 18 HB3 ALA 18 -9.472 -0.492 1.690 146 H PHE 19 H PHE 19 -11.397 1.213 0.161 147 HA PHE 19 HA PHE 19 -13.565 1.920 2.066 148 HB2 PHE 19 HB2 PHE 19 -10.856 2.904 1.708 149 HB3 PHE 19 HB3 PHE 19 -12.046 4.203 1.606 150 HD1 PHE 19 HD1 PHE 19 -11.613 1.068 3.620 151 HD2 PHE 19 HD2 PHE 19 -12.474 5.275 3.628 152 HE1 PHE 19 HE1 PHE 19 -11.903 1.002 6.080 153 HE2 PHE 19 HE2 PHE 19 -12.763 5.211 6.093 154 HZ PHE 19 HZ PHE 19 -12.480 3.071 7.317 155 HN1 NH2 20 HN1 NH2 20 -15.247 2.953 -0.912 156 HN2 NH2 20 HN2 NH2 20 -15.223 1.823 0.355 Start of MODEL 58 1 H1 ACE 1 H1 ACE 1 12.791 -1.352 1.633 2 H2 ACE 1 H2 ACE 1 13.989 -0.164 1.116 3 H3 ACE 1 H3 ACE 1 13.965 -1.769 0.383 4 H ASP 2 H ASP 2 13.411 -1.350 -1.724 5 HA ASP 2 HA ASP 2 11.444 0.635 -2.473 6 HB2 ASP 2 HB2 ASP 2 13.118 0.153 -4.097 7 HB3 ASP 2 HB3 ASP 2 13.024 -1.582 -3.796 8 H TRP 3 H TRP 3 11.744 -2.735 -1.736 9 HA TRP 3 HA TRP 3 9.131 -3.605 -2.487 10 HB2 TRP 3 HB2 TRP 3 9.857 -5.634 -1.521 11 HB3 TRP 3 HB3 TRP 3 11.388 -4.858 -1.940 12 HD1 TRP 3 HD1 TRP 3 11.881 -2.862 0.216 13 HE1 TRP 3 HE1 TRP 3 12.088 -3.439 2.684 14 HE3 TRP 3 HE3 TRP 3 9.610 -7.427 0.233 15 HZ2 TRP 3 HZ2 TRP 3 11.453 -5.594 4.469 16 HZ3 TRP 3 HZ3 TRP 3 9.439 -8.732 2.332 17 HH2 TRP 3 HH2 TRP 3 10.357 -7.825 4.450 18 H PHE 4 H PHE 4 10.430 -1.792 0.174 19 HA PHE 4 HA PHE 4 8.367 -2.403 2.119 20 HB2 PHE 4 HB2 PHE 4 10.783 -1.491 2.434 21 HB3 PHE 4 HB3 PHE 4 10.082 0.075 2.023 22 HD1 PHE 4 HD1 PHE 4 7.813 0.642 3.319 23 HD2 PHE 4 HD2 PHE 4 10.793 -2.137 4.683 24 HE1 PHE 4 HE1 PHE 4 6.958 0.865 5.638 25 HE2 PHE 4 HE2 PHE 4 9.939 -1.911 7.001 26 HZ PHE 4 HZ PHE 4 8.023 -0.411 7.477 27 H LYS 5 H LYS 5 9.180 0.457 0.161 28 HA LYS 5 HA LYS 5 6.670 1.790 0.548 29 HB2 LYS 5 HB2 LYS 5 9.122 2.186 -0.761 30 HB3 LYS 5 HB3 LYS 5 7.916 2.187 -2.048 31 HG2 LYS 5 HG2 LYS 5 6.580 3.837 -0.696 32 HG3 LYS 5 HG3 LYS 5 7.936 3.929 0.429 33 HD2 LYS 5 HD2 LYS 5 8.639 5.618 -0.928 34 HD3 LYS 5 HD3 LYS 5 9.219 4.302 -1.948 35 HE2 LYS 5 HE2 LYS 5 6.603 4.445 -2.740 36 HE3 LYS 5 HE3 LYS 5 6.955 6.150 -2.391 37 HZ1 LYS 5 HZ1 LYS 5 8.559 4.320 -4.097 38 HZ2 LYS 5 HZ2 LYS 5 9.038 5.890 -3.655 39 HZ3 LYS 5 HZ3 LYS 5 7.660 5.657 -4.620 40 H ALA 6 H ALA 6 7.739 -0.975 -1.196 41 HA ALA 6 HA ALA 6 5.610 -1.022 -3.193 42 HB1 ALA 6 HB1 ALA 6 7.512 -3.135 -2.191 43 HB2 ALA 6 HB2 ALA 6 7.897 -1.977 -3.458 44 HB3 ALA 6 HB3 ALA 6 6.638 -3.180 -3.712 45 H PHE 7 H PHE 7 5.953 -1.813 0.121 46 HA PHE 7 HA PHE 7 3.845 -3.852 0.219 47 HB2 PHE 7 HB2 PHE 7 5.891 -2.631 1.948 48 HB3 PHE 7 HB3 PHE 7 4.397 -3.042 2.780 49 HD1 PHE 7 HD1 PHE 7 5.227 -5.009 -0.167 50 HD2 PHE 7 HD2 PHE 7 5.730 -4.707 4.091 51 HE1 PHE 7 HE1 PHE 7 5.923 -7.387 -0.076 52 HE2 PHE 7 HE2 PHE 7 6.427 -7.083 4.179 53 HZ PHE 7 HZ PHE 7 6.519 -8.426 2.097 54 H TYR 8 H TYR 8 4.360 -0.665 1.739 55 HA TYR 8 HA TYR 8 1.669 -0.284 2.568 56 HB2 TYR 8 HB2 TYR 8 3.857 0.950 3.169 57 HB3 TYR 8 HB3 TYR 8 3.535 1.924 1.730 58 HD1 TYR 8 HD1 TYR 8 1.565 3.381 1.603 59 HD2 TYR 8 HD2 TYR 8 2.390 1.046 5.110 60 HE1 TYR 8 HE1 TYR 8 -0.110 4.701 2.872 61 HE2 TYR 8 HE2 TYR 8 0.713 2.359 6.380 62 HH TYR 8 HH TYR 8 -1.603 4.178 5.026 63 H ASP 9 H ASP 9 3.192 0.061 -0.557 64 HA ASP 9 HA ASP 9 1.165 1.790 -1.712 65 HB2 ASP 9 HB2 ASP 9 3.527 1.485 -2.529 66 HB3 ASP 9 HB3 ASP 9 3.083 -0.143 -3.043 67 H LYS 10 H LYS 10 1.892 -1.694 -1.923 68 HA LYS 10 HA LYS 10 -0.300 -2.536 -3.471 69 HB2 LYS 10 HB2 LYS 10 1.798 -3.610 -1.989 70 HB3 LYS 10 HB3 LYS 10 0.352 -4.282 -1.236 71 HG2 LYS 10 HG2 LYS 10 -0.115 -4.433 -4.004 72 HG3 LYS 10 HG3 LYS 10 1.557 -4.955 -3.779 73 HD2 LYS 10 HD2 LYS 10 0.899 -6.628 -2.182 74 HD3 LYS 10 HD3 LYS 10 -0.751 -6.004 -2.124 75 HE2 LYS 10 HE2 LYS 10 -1.341 -7.011 -4.104 76 HE3 LYS 10 HE3 LYS 10 0.272 -6.796 -4.813 77 HZ1 LYS 10 HZ1 LYS 10 -0.698 -8.882 -3.001 78 HZ2 LYS 10 HZ2 LYS 10 0.917 -8.382 -2.841 79 HZ3 LYS 10 HZ3 LYS 10 0.362 -9.007 -4.319 80 H VAL 11 H VAL 11 -0.089 -2.720 0.107 81 HA VAL 11 HA VAL 11 -2.799 -3.231 0.653 82 HB VAL 11 HB VAL 11 -2.274 -2.090 2.827 83 HG11 VAL 11 HG11 VAL 11 -0.374 -3.560 3.406 84 HG12 VAL 11 HG12 VAL 11 -0.048 -3.813 1.692 85 HG13 VAL 11 HG13 VAL 11 -1.545 -4.416 2.403 86 HG21 VAL 11 HG21 VAL 11 0.114 -1.227 3.010 87 HG22 VAL 11 HG22 VAL 11 -0.986 -0.212 2.079 88 HG23 VAL 11 HG23 VAL 11 0.167 -1.256 1.248 89 H ALA 12 H ALA 12 -1.185 -0.126 0.058 90 HA ALA 12 HA ALA 12 -3.301 1.673 0.535 91 HB1 ALA 12 HB1 ALA 12 -1.957 2.659 -1.671 92 HB2 ALA 12 HB2 ALA 12 -0.788 1.552 -0.952 93 HB3 ALA 12 HB3 ALA 12 -1.460 2.869 0.006 94 H GLU 13 H GLU 13 -2.717 -0.475 -2.205 95 HA GLU 13 HA GLU 13 -4.734 0.650 -3.929 96 HB2 GLU 13 HB2 GLU 13 -2.794 -0.944 -4.471 97 HB3 GLU 13 HB3 GLU 13 -3.801 -2.223 -3.795 98 HG2 GLU 13 HG2 GLU 13 -5.434 -0.731 -5.582 99 HG3 GLU 13 HG3 GLU 13 -3.917 -1.069 -6.418 100 H LYS 14 H LYS 14 -4.675 -1.620 -1.265 101 HA LYS 14 HA LYS 14 -7.426 -2.496 -1.637 102 HB2 LYS 14 HB2 LYS 14 -5.797 -4.032 -0.694 103 HB3 LYS 14 HB3 LYS 14 -5.315 -2.844 0.516 104 HG2 LYS 14 HG2 LYS 14 -8.188 -3.689 0.391 105 HG3 LYS 14 HG3 LYS 14 -7.015 -4.767 1.151 106 HD2 LYS 14 HD2 LYS 14 -6.504 -2.102 2.058 107 HD3 LYS 14 HD3 LYS 14 -8.222 -2.440 2.256 108 HE2 LYS 14 HE2 LYS 14 -7.412 -4.715 3.268 109 HE3 LYS 14 HE3 LYS 14 -5.877 -3.851 3.498 110 HZ1 LYS 14 HZ1 LYS 14 -8.536 -3.224 4.599 111 HZ2 LYS 14 HZ2 LYS 14 -7.416 -1.972 4.346 112 HZ3 LYS 14 HZ3 LYS 14 -7.035 -3.260 5.389 113 H PHE 15 H PHE 15 -5.655 0.041 -0.135 114 HA PHE 15 HA PHE 15 -7.642 0.758 1.832 115 HB2 PHE 15 HB2 PHE 15 -5.032 1.276 1.492 116 HB3 PHE 15 HB3 PHE 15 -5.695 2.711 0.709 117 HD1 PHE 15 HD1 PHE 15 -7.097 4.305 1.971 118 HD2 PHE 15 HD2 PHE 15 -5.243 0.935 3.889 119 HE1 PHE 15 HE1 PHE 15 -7.518 5.332 4.189 120 HE2 PHE 15 HE2 PHE 15 -5.664 1.967 6.107 121 HZ PHE 15 HZ PHE 15 -6.802 4.166 6.256 122 H LYS 16 H LYS 16 -6.895 1.562 -1.495 123 HA LYS 16 HA LYS 16 -8.820 3.731 -1.714 124 HB2 LYS 16 HB2 LYS 16 -6.825 3.548 -3.152 125 HB3 LYS 16 HB3 LYS 16 -7.387 1.988 -3.752 126 HG2 LYS 16 HG2 LYS 16 -8.483 3.084 -5.383 127 HG3 LYS 16 HG3 LYS 16 -9.540 3.764 -4.146 128 HD2 LYS 16 HD2 LYS 16 -8.734 5.762 -4.885 129 HD3 LYS 16 HD3 LYS 16 -7.333 5.361 -3.892 130 HE2 LYS 16 HE2 LYS 16 -6.246 5.732 -5.907 131 HE3 LYS 16 HE3 LYS 16 -6.655 4.021 -6.142 132 HZ1 LYS 16 HZ1 LYS 16 -7.394 5.642 -7.948 133 HZ2 LYS 16 HZ2 LYS 16 -8.556 6.180 -6.832 134 HZ3 LYS 16 HZ3 LYS 16 -8.560 4.562 -7.353 135 H GLU 17 H GLU 17 -8.778 0.269 -2.137 136 HA GLU 17 HA GLU 17 -11.501 0.215 -3.265 137 HB2 GLU 17 HB2 GLU 17 -9.199 -1.415 -3.291 138 HB3 GLU 17 HB3 GLU 17 -10.419 -2.317 -2.392 139 HG2 GLU 17 HG2 GLU 17 -10.489 -2.751 -4.861 140 HG3 GLU 17 HG3 GLU 17 -12.001 -2.106 -4.222 141 H ALA 18 H ALA 18 -9.779 0.021 -0.312 142 HA ALA 18 HA ALA 18 -11.632 -1.368 1.367 143 HB1 ALA 18 HB1 ALA 18 -10.274 0.144 3.058 144 HB2 ALA 18 HB2 ALA 18 -9.367 0.588 1.616 145 HB3 ALA 18 HB3 ALA 18 -9.422 -1.093 2.134 146 H PHE 19 H PHE 19 -11.231 1.982 0.346 147 HA PHE 19 HA PHE 19 -13.723 2.695 1.790 148 HB2 PHE 19 HB2 PHE 19 -12.807 4.882 2.057 149 HB3 PHE 19 HB3 PHE 19 -11.487 3.775 2.398 150 HD1 PHE 19 HD1 PHE 19 -12.983 5.450 -0.658 151 HD2 PHE 19 HD2 PHE 19 -9.459 4.340 1.541 152 HE1 PHE 19 HE1 PHE 19 -11.563 6.531 -2.373 153 HE2 PHE 19 HE2 PHE 19 -8.049 5.438 -0.163 154 HZ PHE 19 HZ PHE 19 -9.099 6.528 -2.123 155 HN1 NH2 20 HN1 NH2 20 -13.534 3.012 -2.224 156 HN2 NH2 20 HN2 NH2 20 -12.332 2.238 -1.310 Start of MODEL 59 1 H1 ACE 1 H1 ACE 1 14.044 -2.798 -0.379 2 H2 ACE 1 H2 ACE 1 13.065 -2.533 1.065 3 H3 ACE 1 H3 ACE 1 13.747 -1.158 0.197 4 H ASP 2 H ASP 2 12.411 -3.867 -1.525 5 HA ASP 2 HA ASP 2 10.479 -2.208 -2.878 6 HB2 ASP 2 HB2 ASP 2 10.947 -5.204 -2.717 7 HB3 ASP 2 HB3 ASP 2 9.844 -4.431 -3.856 8 H TRP 3 H TRP 3 10.633 -3.442 0.193 9 HA TRP 3 HA TRP 3 7.805 -4.142 0.401 10 HB2 TRP 3 HB2 TRP 3 9.851 -4.108 2.614 11 HB3 TRP 3 HB3 TRP 3 8.463 -5.190 2.415 12 HD1 TRP 3 HD1 TRP 3 8.886 -5.774 -0.661 13 HE1 TRP 3 HE1 TRP 3 10.809 -7.221 -1.463 14 HE3 TRP 3 HE3 TRP 3 11.853 -5.529 3.440 15 HZ2 TRP 3 HZ2 TRP 3 13.329 -8.231 -0.455 16 HZ3 TRP 3 HZ3 TRP 3 14.012 -6.756 3.521 17 HH2 TRP 3 HH2 TRP 3 14.752 -8.110 1.577 18 H PHE 4 H PHE 4 10.071 -1.622 0.951 19 HA PHE 4 HA PHE 4 8.398 -0.062 2.744 20 HB2 PHE 4 HB2 PHE 4 10.804 0.255 2.747 21 HB3 PHE 4 HB3 PHE 4 10.815 0.499 1.000 22 HD1 PHE 4 HD1 PHE 4 9.056 1.897 4.017 23 HD2 PHE 4 HD2 PHE 4 10.960 2.693 0.249 24 HE1 PHE 4 HE1 PHE 4 8.696 4.329 4.348 25 HE2 PHE 4 HE2 PHE 4 10.599 5.125 0.581 26 HZ PHE 4 HZ PHE 4 9.469 5.943 2.632 27 H LYS 5 H LYS 5 9.244 -0.168 -0.683 28 HA LYS 5 HA LYS 5 7.309 1.905 -1.411 29 HB2 LYS 5 HB2 LYS 5 9.661 1.588 -2.305 30 HB3 LYS 5 HB3 LYS 5 9.045 0.182 -3.173 31 HG2 LYS 5 HG2 LYS 5 7.171 2.034 -3.845 32 HG3 LYS 5 HG3 LYS 5 8.595 3.062 -3.684 33 HD2 LYS 5 HD2 LYS 5 9.718 2.024 -5.421 34 HD3 LYS 5 HD3 LYS 5 8.870 0.493 -5.194 35 HE2 LYS 5 HE2 LYS 5 6.852 2.336 -5.851 36 HE3 LYS 5 HE3 LYS 5 8.190 2.694 -6.960 37 HZ1 LYS 5 HZ1 LYS 5 7.347 0.915 -8.051 38 HZ2 LYS 5 HZ2 LYS 5 6.633 0.247 -6.664 39 HZ3 LYS 5 HZ3 LYS 5 8.296 0.052 -6.942 40 H ALA 6 H ALA 6 7.694 -1.663 -2.082 41 HA ALA 6 HA ALA 6 5.324 -1.683 -3.740 42 HB1 ALA 6 HB1 ALA 6 7.355 -3.291 -3.616 43 HB2 ALA 6 HB2 ALA 6 5.758 -3.957 -3.963 44 HB3 ALA 6 HB3 ALA 6 6.430 -4.083 -2.338 45 H PHE 7 H PHE 7 5.804 -1.857 -0.285 46 HA PHE 7 HA PHE 7 3.117 -3.013 0.091 47 HB2 PHE 7 HB2 PHE 7 5.240 -2.105 2.029 48 HB3 PHE 7 HB3 PHE 7 3.718 -2.828 2.508 49 HD1 PHE 7 HD1 PHE 7 4.328 -4.386 -0.485 50 HD2 PHE 7 HD2 PHE 7 5.894 -4.257 3.512 51 HE1 PHE 7 HE1 PHE 7 5.271 -6.659 -0.779 52 HE2 PHE 7 HE2 PHE 7 6.835 -6.531 3.217 53 HZ PHE 7 HZ PHE 7 6.525 -7.732 1.072 54 H TYR 8 H TYR 8 4.812 0.036 1.008 55 HA TYR 8 HA TYR 8 2.554 1.324 2.124 56 HB2 TYR 8 HB2 TYR 8 5.100 1.945 1.870 57 HB3 TYR 8 HB3 TYR 8 4.537 2.796 0.429 58 HD1 TYR 8 HD1 TYR 8 2.829 4.594 0.617 59 HD2 TYR 8 HD2 TYR 8 4.554 2.728 4.081 60 HE1 TYR 8 HE1 TYR 8 1.994 6.450 2.032 61 HE2 TYR 8 HE2 TYR 8 3.717 4.585 5.496 62 HH TYR 8 HH TYR 8 2.641 6.521 5.541 63 H ASP 9 H ASP 9 3.463 0.819 -1.232 64 HA ASP 9 HA ASP 9 1.514 2.670 -2.326 65 HB2 ASP 9 HB2 ASP 9 3.766 1.815 -3.256 66 HB3 ASP 9 HB3 ASP 9 2.860 0.382 -3.742 67 H LYS 10 H LYS 10 1.777 -0.904 -2.381 68 HA LYS 10 HA LYS 10 -0.801 -1.365 -3.501 69 HB2 LYS 10 HB2 LYS 10 1.212 -2.937 -1.929 70 HB3 LYS 10 HB3 LYS 10 -0.342 -3.662 -2.345 71 HG2 LYS 10 HG2 LYS 10 0.520 -2.437 -4.710 72 HG3 LYS 10 HG3 LYS 10 1.971 -3.187 -4.043 73 HD2 LYS 10 HD2 LYS 10 0.750 -5.327 -3.807 74 HD3 LYS 10 HD3 LYS 10 -0.686 -4.575 -4.504 75 HE2 LYS 10 HE2 LYS 10 0.749 -4.018 -6.549 76 HE3 LYS 10 HE3 LYS 10 1.970 -5.109 -5.866 77 HZ1 LYS 10 HZ1 LYS 10 -0.772 -6.077 -5.864 78 HZ2 LYS 10 HZ2 LYS 10 0.675 -6.914 -6.169 79 HZ3 LYS 10 HZ3 LYS 10 -0.033 -5.965 -7.387 80 H VAL 11 H VAL 11 0.257 -1.045 -0.122 81 HA VAL 11 HA VAL 11 -2.167 -1.953 1.089 82 HB VAL 11 HB VAL 11 -1.260 -0.792 3.070 83 HG11 VAL 11 HG11 VAL 11 1.261 -1.702 2.597 84 HG12 VAL 11 HG12 VAL 11 0.371 -2.531 1.320 85 HG13 VAL 11 HG13 VAL 11 -0.096 -2.750 3.007 86 HG21 VAL 11 HG21 VAL 11 1.026 0.383 2.633 87 HG22 VAL 11 HG22 VAL 11 -0.456 1.276 2.300 88 HG23 VAL 11 HG23 VAL 11 0.446 0.541 0.976 89 H ALA 12 H ALA 12 -1.035 1.324 0.230 90 HA ALA 12 HA ALA 12 -3.374 2.688 1.140 91 HB1 ALA 12 HB1 ALA 12 -0.899 3.338 0.253 92 HB2 ALA 12 HB2 ALA 12 -2.217 4.502 0.381 93 HB3 ALA 12 HB3 ALA 12 -1.862 3.738 -1.169 94 H GLU 13 H GLU 13 -2.671 0.873 -1.740 95 HA GLU 13 HA GLU 13 -4.921 1.990 -3.232 96 HB2 GLU 13 HB2 GLU 13 -2.595 0.299 -3.659 97 HB3 GLU 13 HB3 GLU 13 -4.027 -0.324 -4.478 98 HG2 GLU 13 HG2 GLU 13 -2.628 1.338 -5.818 99 HG3 GLU 13 HG3 GLU 13 -4.345 1.717 -5.680 100 H LYS 14 H LYS 14 -4.316 -0.652 -1.061 101 HA LYS 14 HA LYS 14 -6.735 -2.070 -1.886 102 HB2 LYS 14 HB2 LYS 14 -4.311 -2.562 -0.315 103 HB3 LYS 14 HB3 LYS 14 -5.763 -3.252 0.413 104 HG2 LYS 14 HG2 LYS 14 -6.260 -4.146 -1.982 105 HG3 LYS 14 HG3 LYS 14 -4.550 -3.832 -2.282 106 HD2 LYS 14 HD2 LYS 14 -4.073 -5.177 -0.163 107 HD3 LYS 14 HD3 LYS 14 -5.759 -5.688 -0.225 108 HE2 LYS 14 HE2 LYS 14 -5.288 -7.222 -1.822 109 HE3 LYS 14 HE3 LYS 14 -4.546 -5.977 -2.843 110 HZ1 LYS 14 HZ1 LYS 14 -2.570 -6.813 -2.307 111 HZ2 LYS 14 HZ2 LYS 14 -3.271 -7.923 -1.229 112 HZ3 LYS 14 HZ3 LYS 14 -2.832 -6.374 -0.692 113 H PHE 15 H PHE 15 -5.707 0.302 0.368 114 HA PHE 15 HA PHE 15 -7.972 -0.158 2.160 115 HB2 PHE 15 HB2 PHE 15 -5.988 0.617 3.214 116 HB3 PHE 15 HB3 PHE 15 -5.693 1.808 1.947 117 HD1 PHE 15 HD1 PHE 15 -8.758 0.996 3.952 118 HD2 PHE 15 HD2 PHE 15 -5.815 3.940 2.895 119 HE1 PHE 15 HE1 PHE 15 -9.987 2.698 5.272 120 HE2 PHE 15 HE2 PHE 15 -7.044 5.642 4.215 121 HZ PHE 15 HZ PHE 15 -9.130 5.021 5.405 122 H LYS 16 H LYS 16 -7.025 1.882 -0.501 123 HA LYS 16 HA LYS 16 -9.350 3.633 -0.225 124 HB2 LYS 16 HB2 LYS 16 -6.864 3.917 -1.219 125 HB3 LYS 16 HB3 LYS 16 -7.733 3.540 -2.707 126 HG2 LYS 16 HG2 LYS 16 -8.647 5.598 -2.765 127 HG3 LYS 16 HG3 LYS 16 -9.247 5.421 -1.116 128 HD2 LYS 16 HD2 LYS 16 -7.094 6.117 -0.208 129 HD3 LYS 16 HD3 LYS 16 -6.402 6.194 -1.830 130 HE2 LYS 16 HE2 LYS 16 -7.667 8.102 -2.412 131 HE3 LYS 16 HE3 LYS 16 -8.845 7.824 -1.115 132 HZ1 LYS 16 HZ1 LYS 16 -7.433 8.588 0.477 133 HZ2 LYS 16 HZ2 LYS 16 -6.862 9.524 -0.821 134 HZ3 LYS 16 HZ3 LYS 16 -6.035 8.112 -0.360 135 H GLU 17 H GLU 17 -8.534 0.683 -1.908 136 HA GLU 17 HA GLU 17 -10.952 0.953 -3.610 137 HB2 GLU 17 HB2 GLU 17 -8.360 -0.064 -3.981 138 HB3 GLU 17 HB3 GLU 17 -9.437 -1.456 -4.014 139 HG2 GLU 17 HG2 GLU 17 -9.547 1.020 -5.745 140 HG3 GLU 17 HG3 GLU 17 -9.339 -0.651 -6.264 141 H ALA 18 H ALA 18 -9.397 -1.339 -1.366 142 HA ALA 18 HA ALA 18 -11.634 -3.135 -1.218 143 HB1 ALA 18 HB1 ALA 18 -10.271 -4.223 0.331 144 HB2 ALA 18 HB2 ALA 18 -9.701 -2.709 1.034 145 HB3 ALA 18 HB3 ALA 18 -9.071 -3.256 -0.520 146 H PHE 19 H PHE 19 -10.882 -0.063 0.263 147 HA PHE 19 HA PHE 19 -13.467 -0.152 1.701 148 HB2 PHE 19 HB2 PHE 19 -10.729 0.410 2.833 149 HB3 PHE 19 HB3 PHE 19 -12.212 0.880 3.663 150 HD1 PHE 19 HD1 PHE 19 -14.075 -1.154 3.558 151 HD2 PHE 19 HD2 PHE 19 -9.803 -1.589 3.561 152 HE1 PHE 19 HE1 PHE 19 -14.310 -3.462 4.439 153 HE2 PHE 19 HE2 PHE 19 -10.038 -3.894 4.442 154 HZ PHE 19 HZ PHE 19 -12.290 -4.832 4.880 155 HN1 NH2 20 HN1 NH2 20 -13.067 3.584 1.750 156 HN2 NH2 20 HN2 NH2 20 -13.239 2.387 2.942 Start of MODEL 60 1 H1 ACE 1 H1 ACE 1 13.096 -1.742 1.564 2 H2 ACE 1 H2 ACE 1 14.203 -0.633 0.753 3 H3 ACE 1 H3 ACE 1 14.074 -2.304 0.206 4 H ASP 2 H ASP 2 13.376 -1.811 -1.900 5 HA ASP 2 HA ASP 2 11.257 0.029 -2.493 6 HB2 ASP 2 HB2 ASP 2 11.153 -1.897 -4.500 7 HB3 ASP 2 HB3 ASP 2 12.173 -0.466 -4.534 8 H TRP 3 H TRP 3 11.546 -3.300 -1.543 9 HA TRP 3 HA TRP 3 8.849 -4.153 -1.903 10 HB2 TRP 3 HB2 TRP 3 9.585 -5.857 -0.172 11 HB3 TRP 3 HB3 TRP 3 10.713 -5.688 -1.527 12 HD1 TRP 3 HD1 TRP 3 10.154 -3.929 1.855 13 HE1 TRP 3 HE1 TRP 3 12.416 -3.353 2.844 14 HE3 TRP 3 HE3 TRP 3 13.189 -5.909 -1.733 15 HZ2 TRP 3 HZ2 TRP 3 15.214 -3.764 2.269 16 HZ3 TRP 3 HZ3 TRP 3 15.653 -5.828 -1.474 17 HH2 TRP 3 HH2 TRP 3 16.670 -4.759 0.520 18 H PHE 4 H PHE 4 10.423 -2.040 0.340 19 HA PHE 4 HA PHE 4 8.496 -2.245 2.508 20 HB2 PHE 4 HB2 PHE 4 11.055 -1.450 2.305 21 HB3 PHE 4 HB3 PHE 4 10.270 0.116 2.118 22 HD1 PHE 4 HD1 PHE 4 9.350 -2.880 4.173 23 HD2 PHE 4 HD2 PHE 4 10.482 1.264 4.149 24 HE1 PHE 4 HE1 PHE 4 8.993 -2.767 6.625 25 HE2 PHE 4 HE2 PHE 4 10.125 1.377 6.600 26 HZ PHE 4 HZ PHE 4 9.382 -0.639 7.839 27 H LYS 5 H LYS 5 9.429 0.373 0.298 28 HA LYS 5 HA LYS 5 6.991 1.871 0.681 29 HB2 LYS 5 HB2 LYS 5 9.197 2.762 -0.118 30 HB3 LYS 5 HB3 LYS 5 8.984 1.852 -1.613 31 HG2 LYS 5 HG2 LYS 5 7.938 3.695 -2.403 32 HG3 LYS 5 HG3 LYS 5 6.589 3.224 -1.369 33 HD2 LYS 5 HD2 LYS 5 7.297 4.658 0.391 34 HD3 LYS 5 HD3 LYS 5 8.890 4.885 -0.331 35 HE2 LYS 5 HE2 LYS 5 8.125 6.446 -1.853 36 HE3 LYS 5 HE3 LYS 5 6.521 5.696 -1.968 37 HZ1 LYS 5 HZ1 LYS 5 5.780 6.771 -0.144 38 HZ2 LYS 5 HZ2 LYS 5 7.001 7.888 -0.528 39 HZ3 LYS 5 HZ3 LYS 5 7.277 6.697 0.652 40 H ALA 6 H ALA 6 7.805 -1.025 -0.915 41 HA ALA 6 HA ALA 6 5.772 -0.848 -3.018 42 HB1 ALA 6 HB1 ALA 6 6.434 -3.351 -3.104 43 HB2 ALA 6 HB2 ALA 6 7.633 -2.904 -1.896 44 HB3 ALA 6 HB3 ALA 6 7.678 -2.159 -3.490 45 H PHE 7 H PHE 7 6.040 -1.769 0.302 46 HA PHE 7 HA PHE 7 3.691 -3.458 0.439 47 HB2 PHE 7 HB2 PHE 7 5.625 -2.131 2.298 48 HB3 PHE 7 HB3 PHE 7 4.115 -2.744 2.964 49 HD1 PHE 7 HD1 PHE 7 5.283 -4.493 0.034 50 HD2 PHE 7 HD2 PHE 7 5.652 -4.291 4.310 51 HE1 PHE 7 HE1 PHE 7 6.210 -6.793 0.064 52 HE2 PHE 7 HE2 PHE 7 6.579 -6.592 4.337 53 HZ PHE 7 HZ PHE 7 6.858 -7.841 2.213 54 H TYR 8 H TYR 8 4.468 -0.124 1.424 55 HA TYR 8 HA TYR 8 1.823 0.604 2.218 56 HB2 TYR 8 HB2 TYR 8 3.992 1.763 2.747 57 HB3 TYR 8 HB3 TYR 8 4.033 2.333 1.079 58 HD1 TYR 8 HD1 TYR 8 2.191 3.821 0.228 59 HD2 TYR 8 HD2 TYR 8 2.589 2.790 4.380 60 HE1 TYR 8 HE1 TYR 8 0.708 5.715 0.841 61 HE2 TYR 8 HE2 TYR 8 1.108 4.685 4.990 62 HH TYR 8 HH TYR 8 0.030 6.486 4.247 63 H ASP 9 H ASP 9 3.436 0.395 -0.866 64 HA ASP 9 HA ASP 9 1.652 2.046 -2.398 65 HB2 ASP 9 HB2 ASP 9 3.861 1.414 -3.170 66 HB3 ASP 9 HB3 ASP 9 3.450 -0.300 -3.074 67 H LYS 10 H LYS 10 1.892 -1.524 -2.510 68 HA LYS 10 HA LYS 10 -0.575 -1.992 -3.800 69 HB2 LYS 10 HB2 LYS 10 1.140 -3.598 -1.904 70 HB3 LYS 10 HB3 LYS 10 -0.253 -4.288 -2.740 71 HG2 LYS 10 HG2 LYS 10 1.556 -2.768 -4.497 72 HG3 LYS 10 HG3 LYS 10 2.295 -4.197 -3.775 73 HD2 LYS 10 HD2 LYS 10 1.296 -5.297 -5.499 74 HD3 LYS 10 HD3 LYS 10 -0.147 -5.184 -4.490 75 HE2 LYS 10 HE2 LYS 10 -0.972 -3.297 -5.684 76 HE3 LYS 10 HE3 LYS 10 0.604 -2.995 -6.445 77 HZ1 LYS 10 HZ1 LYS 10 -0.787 -4.164 -7.996 78 HZ2 LYS 10 HZ2 LYS 10 -1.137 -5.367 -6.849 79 HZ3 LYS 10 HZ3 LYS 10 0.436 -5.215 -7.472 80 H VAL 11 H VAL 11 0.110 -2.156 -0.250 81 HA VAL 11 HA VAL 11 -2.471 -2.840 0.620 82 HB VAL 11 HB VAL 11 -1.812 -1.680 2.701 83 HG11 VAL 11 HG11 VAL 11 -0.604 -3.583 2.901 84 HG12 VAL 11 HG12 VAL 11 0.788 -2.623 2.402 85 HG13 VAL 11 HG13 VAL 11 -0.123 -3.542 1.205 86 HG21 VAL 11 HG21 VAL 11 0.494 -0.539 2.598 87 HG22 VAL 11 HG22 VAL 11 -0.882 0.371 1.979 88 HG23 VAL 11 HG23 VAL 11 0.222 -0.429 0.859 89 H ALA 12 H ALA 12 -1.183 0.408 -0.110 90 HA ALA 12 HA ALA 12 -3.491 1.923 0.498 91 HB1 ALA 12 HB1 ALA 12 -1.025 2.167 -1.043 92 HB2 ALA 12 HB2 ALA 12 -1.848 3.373 -0.054 93 HB3 ALA 12 HB3 ALA 12 -2.348 3.111 -1.726 94 H GLU 13 H GLU 13 -2.735 -0.125 -2.255 95 HA GLU 13 HA GLU 13 -4.808 0.787 -3.999 96 HB2 GLU 13 HB2 GLU 13 -2.758 -0.781 -4.358 97 HB3 GLU 13 HB3 GLU 13 -3.836 -2.056 -3.789 98 HG2 GLU 13 HG2 GLU 13 -5.058 -0.308 -5.810 99 HG3 GLU 13 HG3 GLU 13 -3.653 -1.193 -6.404 100 H LYS 14 H LYS 14 -4.753 -1.490 -1.295 101 HA LYS 14 HA LYS 14 -7.505 -2.327 -1.780 102 HB2 LYS 14 HB2 LYS 14 -5.653 -3.777 -0.841 103 HB3 LYS 14 HB3 LYS 14 -5.705 -2.778 0.611 104 HG2 LYS 14 HG2 LYS 14 -7.101 -4.689 1.038 105 HG3 LYS 14 HG3 LYS 14 -8.179 -3.318 0.768 106 HD2 LYS 14 HD2 LYS 14 -7.608 -4.480 -1.775 107 HD3 LYS 14 HD3 LYS 14 -8.066 -5.785 -0.680 108 HE2 LYS 14 HE2 LYS 14 -9.736 -3.337 -0.486 109 HE3 LYS 14 HE3 LYS 14 -9.896 -4.259 -1.994 110 HZ1 LYS 14 HZ1 LYS 14 -10.077 -6.290 -0.614 111 HZ2 LYS 14 HZ2 LYS 14 -11.366 -5.209 -0.375 112 HZ3 LYS 14 HZ3 LYS 14 -10.119 -5.317 0.773 113 H PHE 15 H PHE 15 -5.753 0.102 -0.054 114 HA PHE 15 HA PHE 15 -7.735 0.689 1.941 115 HB2 PHE 15 HB2 PHE 15 -5.659 1.622 2.423 116 HB3 PHE 15 HB3 PHE 15 -5.314 1.942 0.728 117 HD1 PHE 15 HD1 PHE 15 -8.342 2.935 2.673 118 HD2 PHE 15 HD2 PHE 15 -4.739 4.225 0.726 119 HE1 PHE 15 HE1 PHE 15 -9.031 5.300 2.963 120 HE2 PHE 15 HE2 PHE 15 -5.423 6.590 1.017 121 HZ PHE 15 HZ PHE 15 -7.572 7.129 2.135 122 H LYS 16 H LYS 16 -7.179 1.699 -1.374 123 HA LYS 16 HA LYS 16 -9.391 3.607 -1.344 124 HB2 LYS 16 HB2 LYS 16 -8.661 4.111 -3.520 125 HB3 LYS 16 HB3 LYS 16 -7.176 3.564 -2.744 126 HG2 LYS 16 HG2 LYS 16 -7.093 2.274 -4.663 127 HG3 LYS 16 HG3 LYS 16 -8.021 1.190 -3.628 128 HD2 LYS 16 HD2 LYS 16 -9.115 1.395 -5.815 129 HD3 LYS 16 HD3 LYS 16 -10.124 2.120 -4.571 130 HE2 LYS 16 HE2 LYS 16 -8.530 4.247 -5.361 131 HE3 LYS 16 HE3 LYS 16 -8.845 3.389 -6.880 132 HZ1 LYS 16 HZ1 LYS 16 -11.071 3.692 -6.714 133 HZ2 LYS 16 HZ2 LYS 16 -10.601 5.058 -5.818 134 HZ3 LYS 16 HZ3 LYS 16 -11.077 3.637 -5.018 135 H GLU 17 H GLU 17 -8.857 0.235 -2.076 136 HA GLU 17 HA GLU 17 -11.499 -0.010 -3.377 137 HB2 GLU 17 HB2 GLU 17 -9.297 -1.135 -4.106 138 HB3 GLU 17 HB3 GLU 17 -9.555 -2.220 -2.736 139 HG2 GLU 17 HG2 GLU 17 -10.900 -3.440 -4.077 140 HG3 GLU 17 HG3 GLU 17 -12.040 -2.095 -4.016 141 H ALA 18 H ALA 18 -10.138 -0.151 -0.310 142 HA ALA 18 HA ALA 18 -12.204 -1.964 0.776 143 HB1 ALA 18 HB1 ALA 18 -9.738 -0.676 1.993 144 HB2 ALA 18 HB2 ALA 18 -9.783 -2.295 1.298 145 HB3 ALA 18 HB3 ALA 18 -10.715 -1.931 2.751 146 H PHE 19 H PHE 19 -11.237 1.325 0.457 147 HA PHE 19 HA PHE 19 -11.866 3.294 1.728 148 HB2 PHE 19 HB2 PHE 19 -14.202 3.744 0.893 149 HB3 PHE 19 HB3 PHE 19 -13.091 3.176 -0.352 150 HD1 PHE 19 HD1 PHE 19 -13.249 0.907 -1.252 151 HD2 PHE 19 HD2 PHE 19 -15.999 2.331 1.724 152 HE1 PHE 19 HE1 PHE 19 -14.751 -1.012 -1.720 153 HE2 PHE 19 HE2 PHE 19 -17.499 0.414 1.259 154 HZ PHE 19 HZ PHE 19 -16.874 -1.256 -0.461 155 HN1 NH2 20 HN1 NH2 20 -13.085 1.578 4.815 156 HN2 NH2 20 HN2 NH2 20 -11.725 1.425 3.812 Start of MODEL 61 1 H1 ACE 1 H1 ACE 1 13.196 -1.811 1.373 2 H2 ACE 1 H2 ACE 1 12.604 -0.313 2.089 3 H3 ACE 1 H3 ACE 1 13.953 -0.273 0.954 4 H ASP 2 H ASP 2 13.237 -1.560 -1.198 5 HA ASP 2 HA ASP 2 11.211 0.009 -2.459 6 HB2 ASP 2 HB2 ASP 2 12.888 -2.390 -3.038 7 HB3 ASP 2 HB3 ASP 2 11.449 -2.175 -4.033 8 H TRP 3 H TRP 3 11.414 -3.070 -0.852 9 HA TRP 3 HA TRP 3 8.810 -4.079 -1.374 10 HB2 TRP 3 HB2 TRP 3 9.446 -5.705 0.211 11 HB3 TRP 3 HB3 TRP 3 11.017 -5.096 -0.327 12 HD1 TRP 3 HD1 TRP 3 11.525 -2.605 1.076 13 HE1 TRP 3 HE1 TRP 3 11.493 -2.275 3.594 14 HE3 TRP 3 HE3 TRP 3 8.862 -6.727 2.441 15 HZ2 TRP 3 HZ2 TRP 3 10.549 -3.643 5.958 16 HZ3 TRP 3 HZ3 TRP 3 8.422 -7.205 4.832 17 HH2 TRP 3 HH2 TRP 3 9.259 -5.669 6.590 18 H PHE 4 H PHE 4 10.022 -1.566 0.688 19 HA PHE 4 HA PHE 4 7.874 -1.549 2.636 20 HB2 PHE 4 HB2 PHE 4 10.220 -0.698 2.957 21 HB3 PHE 4 HB3 PHE 4 9.841 0.615 1.844 22 HD1 PHE 4 HD1 PHE 4 7.957 2.225 2.429 23 HD2 PHE 4 HD2 PHE 4 9.537 -0.625 5.228 24 HE1 PHE 4 HE1 PHE 4 6.952 3.508 4.303 25 HE2 PHE 4 HE2 PHE 4 8.536 0.654 7.099 26 HZ PHE 4 HZ PHE 4 7.241 2.720 6.639 27 H LYS 5 H LYS 5 8.808 0.608 -0.033 28 HA LYS 5 HA LYS 5 6.221 1.946 -0.025 29 HB2 LYS 5 HB2 LYS 5 8.677 1.912 -1.775 30 HB3 LYS 5 HB3 LYS 5 7.244 2.839 -2.227 31 HG2 LYS 5 HG2 LYS 5 7.467 4.313 -0.451 32 HG3 LYS 5 HG3 LYS 5 8.337 3.146 0.545 33 HD2 LYS 5 HD2 LYS 5 9.929 4.809 -0.170 34 HD3 LYS 5 HD3 LYS 5 10.262 3.334 -1.080 35 HE2 LYS 5 HE2 LYS 5 10.274 5.290 -2.590 36 HE3 LYS 5 HE3 LYS 5 8.900 4.235 -2.975 37 HZ1 LYS 5 HZ1 LYS 5 8.802 6.901 -2.181 38 HZ2 LYS 5 HZ2 LYS 5 8.194 5.992 -0.880 39 HZ3 LYS 5 HZ3 LYS 5 7.496 5.847 -2.422 40 H ALA 6 H ALA 6 7.439 -1.022 -1.102 41 HA ALA 6 HA ALA 6 5.723 -1.267 -3.474 42 HB1 ALA 6 HB1 ALA 6 7.681 -2.940 -1.964 43 HB2 ALA 6 HB2 ALA 6 7.812 -2.321 -3.605 44 HB3 ALA 6 HB3 ALA 6 6.712 -3.653 -3.245 45 H PHE 7 H PHE 7 5.636 -2.147 -0.077 46 HA PHE 7 HA PHE 7 3.232 -3.803 -0.498 47 HB2 PHE 7 HB2 PHE 7 3.787 -4.778 1.533 48 HB3 PHE 7 HB3 PHE 7 5.378 -4.214 1.050 49 HD1 PHE 7 HD1 PHE 7 2.334 -3.052 2.911 50 HD2 PHE 7 HD2 PHE 7 6.605 -2.880 2.540 51 HE1 PHE 7 HE1 PHE 7 2.458 -1.689 4.976 52 HE2 PHE 7 HE2 PHE 7 6.731 -1.507 4.595 53 HZ PHE 7 HZ PHE 7 4.655 -0.912 5.818 54 H TYR 8 H TYR 8 4.310 -0.713 0.609 55 HA TYR 8 HA TYR 8 1.881 0.062 1.988 56 HB2 TYR 8 HB2 TYR 8 4.426 0.930 1.960 57 HB3 TYR 8 HB3 TYR 8 3.741 2.042 0.778 58 HD1 TYR 8 HD1 TYR 8 2.728 0.541 4.075 59 HD2 TYR 8 HD2 TYR 8 2.970 4.061 1.623 60 HE1 TYR 8 HE1 TYR 8 1.738 1.887 5.909 61 HE2 TYR 8 HE2 TYR 8 1.981 5.406 3.455 62 HH TYR 8 HH TYR 8 1.450 5.406 5.656 63 H ASP 9 H ASP 9 3.163 0.138 -1.273 64 HA ASP 9 HA ASP 9 1.131 1.902 -2.368 65 HB2 ASP 9 HB2 ASP 9 3.451 0.298 -3.243 66 HB3 ASP 9 HB3 ASP 9 2.188 0.500 -4.458 67 H LYS 10 H LYS 10 1.805 -1.601 -2.458 68 HA LYS 10 HA LYS 10 -0.543 -2.434 -3.842 69 HB2 LYS 10 HB2 LYS 10 1.297 -3.938 -3.547 70 HB3 LYS 10 HB3 LYS 10 1.319 -3.681 -1.802 71 HG2 LYS 10 HG2 LYS 10 -0.636 -4.960 -1.470 72 HG3 LYS 10 HG3 LYS 10 -1.099 -4.856 -3.169 73 HD2 LYS 10 HD2 LYS 10 -0.125 -6.879 -3.420 74 HD3 LYS 10 HD3 LYS 10 1.415 -6.037 -3.260 75 HE2 LYS 10 HE2 LYS 10 -0.095 -6.900 -0.791 76 HE3 LYS 10 HE3 LYS 10 0.956 -8.041 -1.652 77 HZ1 LYS 10 HZ1 LYS 10 2.370 -5.691 -1.576 78 HZ2 LYS 10 HZ2 LYS 10 2.655 -7.068 -0.624 79 HZ3 LYS 10 HZ3 LYS 10 1.684 -5.808 -0.029 80 H VAL 11 H VAL 11 0.103 -2.642 -0.316 81 HA VAL 11 HA VAL 11 -2.497 -3.206 0.570 82 HB VAL 11 HB VAL 11 -0.217 -2.947 1.789 83 HG11 VAL 11 HG11 VAL 11 0.200 -0.618 1.162 84 HG12 VAL 11 HG12 VAL 11 0.080 -0.759 2.915 85 HG13 VAL 11 HG13 VAL 11 -1.276 -0.115 1.988 86 HG21 VAL 11 HG21 VAL 11 -2.850 -2.013 2.957 87 HG22 VAL 11 HG22 VAL 11 -1.416 -2.302 3.943 88 HG23 VAL 11 HG23 VAL 11 -2.145 -3.628 3.039 89 H ALA 12 H ALA 12 -1.002 -0.099 -0.226 90 HA ALA 12 HA ALA 12 -3.133 1.632 0.496 91 HB1 ALA 12 HB1 ALA 12 -2.032 2.991 -1.458 92 HB2 ALA 12 HB2 ALA 12 -0.856 1.676 -1.450 93 HB3 ALA 12 HB3 ALA 12 -1.102 2.653 -0.001 94 H GLU 13 H GLU 13 -2.670 -0.438 -2.334 95 HA GLU 13 HA GLU 13 -4.715 0.738 -3.964 96 HB2 GLU 13 HB2 GLU 13 -2.938 -0.973 -4.615 97 HB3 GLU 13 HB3 GLU 13 -3.922 -2.182 -3.790 98 HG2 GLU 13 HG2 GLU 13 -5.504 -2.209 -5.434 99 HG3 GLU 13 HG3 GLU 13 -5.393 -0.472 -5.704 100 H LYS 14 H LYS 14 -4.654 -1.550 -1.313 101 HA LYS 14 HA LYS 14 -7.475 -2.217 -1.461 102 HB2 LYS 14 HB2 LYS 14 -5.474 -3.568 -0.524 103 HB3 LYS 14 HB3 LYS 14 -5.622 -2.532 0.897 104 HG2 LYS 14 HG2 LYS 14 -7.432 -3.655 1.631 105 HG3 LYS 14 HG3 LYS 14 -8.207 -3.562 0.050 106 HD2 LYS 14 HD2 LYS 14 -5.946 -5.401 0.026 107 HD3 LYS 14 HD3 LYS 14 -7.148 -5.860 1.233 108 HE2 LYS 14 HE2 LYS 14 -7.944 -5.138 -1.598 109 HE3 LYS 14 HE3 LYS 14 -7.539 -6.800 -1.123 110 HZ1 LYS 14 HZ1 LYS 14 -9.114 -6.016 0.900 111 HZ2 LYS 14 HZ2 LYS 14 -9.668 -6.875 -0.457 112 HZ3 LYS 14 HZ3 LYS 14 -9.829 -5.185 -0.394 113 H PHE 15 H PHE 15 -5.500 0.273 -0.045 114 HA PHE 15 HA PHE 15 -7.420 1.101 1.957 115 HB2 PHE 15 HB2 PHE 15 -4.788 1.581 1.375 116 HB3 PHE 15 HB3 PHE 15 -5.542 3.075 0.824 117 HD1 PHE 15 HD1 PHE 15 -6.137 0.724 3.688 118 HD2 PHE 15 HD2 PHE 15 -5.404 4.762 2.421 119 HE1 PHE 15 HE1 PHE 15 -6.316 1.492 6.037 120 HE2 PHE 15 HE2 PHE 15 -5.587 5.533 4.773 121 HZ PHE 15 HZ PHE 15 -6.042 3.896 6.581 122 H LYS 16 H LYS 16 -6.782 1.799 -1.394 123 HA LYS 16 HA LYS 16 -8.664 4.016 -1.569 124 HB2 LYS 16 HB2 LYS 16 -6.494 3.611 -2.883 125 HB3 LYS 16 HB3 LYS 16 -7.403 2.401 -3.789 126 HG2 LYS 16 HG2 LYS 16 -9.023 4.089 -4.491 127 HG3 LYS 16 HG3 LYS 16 -8.206 5.311 -3.515 128 HD2 LYS 16 HD2 LYS 16 -6.740 5.720 -5.174 129 HD3 LYS 16 HD3 LYS 16 -6.285 4.017 -5.228 130 HE2 LYS 16 HE2 LYS 16 -7.376 3.794 -7.200 131 HE3 LYS 16 HE3 LYS 16 -8.888 4.284 -6.409 132 HZ1 LYS 16 HZ1 LYS 16 -6.781 6.133 -7.399 133 HZ2 LYS 16 HZ2 LYS 16 -8.221 6.595 -6.625 134 HZ3 LYS 16 HZ3 LYS 16 -8.275 5.854 -8.152 135 H GLU 17 H GLU 17 -8.692 0.565 -1.917 136 HA GLU 17 HA GLU 17 -11.341 0.614 -3.247 137 HB2 GLU 17 HB2 GLU 17 -9.528 -0.806 -4.155 138 HB3 GLU 17 HB3 GLU 17 -9.406 -1.629 -2.600 139 HG2 GLU 17 HG2 GLU 17 -11.131 -2.982 -3.104 140 HG3 GLU 17 HG3 GLU 17 -12.149 -1.605 -3.526 141 H ALA 18 H ALA 18 -9.724 -1.062 -0.565 142 HA ALA 18 HA ALA 18 -12.071 -1.987 0.758 143 HB1 ALA 18 HB1 ALA 18 -10.527 -2.670 2.380 144 HB2 ALA 18 HB2 ALA 18 -9.548 -1.214 2.196 145 HB3 ALA 18 HB3 ALA 18 -9.479 -2.483 0.975 146 H PHE 19 H PHE 19 -10.514 1.145 0.651 147 HA PHE 19 HA PHE 19 -12.442 2.128 2.692 148 HB2 PHE 19 HB2 PHE 19 -9.541 2.251 2.499 149 HB3 PHE 19 HB3 PHE 19 -10.266 3.841 2.724 150 HD1 PHE 19 HD1 PHE 19 -11.050 0.385 3.969 151 HD2 PHE 19 HD2 PHE 19 -10.273 4.491 4.954 152 HE1 PHE 19 HE1 PHE 19 -11.408 -0.124 6.369 153 HE2 PHE 19 HE2 PHE 19 -10.626 3.983 7.355 154 HZ PHE 19 HZ PHE 19 -11.193 1.674 8.064 155 HN1 NH2 20 HN1 NH2 20 -11.339 4.856 -0.168 156 HN2 NH2 20 HN2 NH2 20 -10.158 4.064 0.760 Start of MODEL 62 1 H1 ACE 1 H1 ACE 1 12.597 0.173 0.802 2 H2 ACE 1 H2 ACE 1 13.898 0.102 -0.386 3 H3 ACE 1 H3 ACE 1 13.489 -1.329 0.559 4 H ASP 2 H ASP 2 13.055 -2.558 -1.330 5 HA ASP 2 HA ASP 2 11.053 -1.726 -3.260 6 HB2 ASP 2 HB2 ASP 2 13.068 -3.692 -2.987 7 HB3 ASP 2 HB3 ASP 2 11.544 -4.574 -3.082 8 H TRP 3 H TRP 3 11.395 -3.535 -0.337 9 HA TRP 3 HA TRP 3 8.759 -4.658 -0.187 10 HB2 TRP 3 HB2 TRP 3 9.540 -5.096 2.162 11 HB3 TRP 3 HB3 TRP 3 10.760 -5.553 0.962 12 HD1 TRP 3 HD1 TRP 3 9.759 -2.407 2.936 13 HE1 TRP 3 HE1 TRP 3 11.848 -1.058 3.438 14 HE3 TRP 3 HE3 TRP 3 13.277 -5.429 0.808 15 HZ2 TRP 3 HZ2 TRP 3 14.700 -1.256 3.105 16 HZ3 TRP 3 HZ3 TRP 3 15.680 -4.838 0.941 17 HH2 TRP 3 HH2 TRP 3 16.396 -2.756 2.086 18 H PHE 4 H PHE 4 10.200 -1.576 0.524 19 HA PHE 4 HA PHE 4 8.231 -0.655 2.445 20 HB2 PHE 4 HB2 PHE 4 10.716 0.036 1.996 21 HB3 PHE 4 HB3 PHE 4 10.021 1.059 0.740 22 HD1 PHE 4 HD1 PHE 4 7.596 2.128 1.789 23 HD2 PHE 4 HD2 PHE 4 11.255 1.284 3.876 24 HE1 PHE 4 HE1 PHE 4 7.018 3.836 3.495 25 HE2 PHE 4 HE2 PHE 4 10.679 2.991 5.577 26 HZ PHE 4 HZ PHE 4 8.563 4.269 5.388 27 H LYS 5 H LYS 5 9.098 0.345 -0.836 28 HA LYS 5 HA LYS 5 6.679 1.765 -1.392 29 HB2 LYS 5 HB2 LYS 5 8.751 2.040 -2.663 30 HB3 LYS 5 HB3 LYS 5 8.725 0.337 -3.122 31 HG2 LYS 5 HG2 LYS 5 6.663 0.678 -4.387 32 HG3 LYS 5 HG3 LYS 5 6.600 2.365 -3.869 33 HD2 LYS 5 HD2 LYS 5 9.006 2.491 -4.909 34 HD3 LYS 5 HD3 LYS 5 8.505 1.044 -5.785 35 HE2 LYS 5 HE2 LYS 5 6.520 2.254 -6.650 36 HE3 LYS 5 HE3 LYS 5 7.047 3.716 -5.790 37 HZ1 LYS 5 HZ1 LYS 5 9.260 3.336 -6.962 38 HZ2 LYS 5 HZ2 LYS 5 7.980 3.929 -7.908 39 HZ3 LYS 5 HZ3 LYS 5 8.412 2.289 -7.995 40 H ALA 6 H ALA 6 7.512 -1.568 -1.131 41 HA ALA 6 HA ALA 6 5.468 -2.634 -2.903 42 HB1 ALA 6 HB1 ALA 6 7.304 -3.997 -2.642 43 HB2 ALA 6 HB2 ALA 6 6.218 -4.710 -1.448 44 HB3 ALA 6 HB3 ALA 6 7.479 -3.588 -0.938 45 H PHE 7 H PHE 7 5.684 -2.078 0.607 46 HA PHE 7 HA PHE 7 3.128 -3.427 1.004 47 HB2 PHE 7 HB2 PHE 7 3.654 -3.291 3.289 48 HB3 PHE 7 HB3 PHE 7 5.239 -3.371 2.529 49 HD1 PHE 7 HD1 PHE 7 2.682 -0.934 3.757 50 HD2 PHE 7 HD2 PHE 7 6.822 -1.689 2.918 51 HE1 PHE 7 HE1 PHE 7 3.283 1.241 4.779 52 HE2 PHE 7 HE2 PHE 7 7.426 0.489 3.938 53 HZ PHE 7 HZ PHE 7 5.656 1.954 4.868 54 H TYR 8 H TYR 8 4.311 -0.054 1.236 55 HA TYR 8 HA TYR 8 1.720 0.961 1.993 56 HB2 TYR 8 HB2 TYR 8 2.904 2.896 2.232 57 HB3 TYR 8 HB3 TYR 8 4.314 1.882 1.932 58 HD1 TYR 8 HD1 TYR 8 1.746 3.994 0.229 59 HD2 TYR 8 HD2 TYR 8 5.636 2.200 0.018 60 HE1 TYR 8 HE1 TYR 8 2.191 5.220 -1.875 61 HE2 TYR 8 HE2 TYR 8 6.083 3.420 -2.097 62 HH TYR 8 HH TYR 8 4.261 4.464 -4.027 63 H ASP 9 H ASP 9 3.189 0.134 -1.093 64 HA ASP 9 HA ASP 9 1.385 1.758 -2.695 65 HB2 ASP 9 HB2 ASP 9 3.636 0.987 -3.406 66 HB3 ASP 9 HB3 ASP 9 3.046 -0.676 -3.393 67 H LYS 10 H LYS 10 1.619 -1.741 -2.018 68 HA LYS 10 HA LYS 10 -0.802 -2.468 -3.354 69 HB2 LYS 10 HB2 LYS 10 1.299 -3.750 -2.333 70 HB3 LYS 10 HB3 LYS 10 0.195 -3.952 -0.974 71 HG2 LYS 10 HG2 LYS 10 -1.252 -5.295 -2.165 72 HG3 LYS 10 HG3 LYS 10 -0.867 -4.521 -3.705 73 HD2 LYS 10 HD2 LYS 10 1.339 -5.620 -3.716 74 HD3 LYS 10 HD3 LYS 10 0.967 -6.388 -2.171 75 HE2 LYS 10 HE2 LYS 10 0.157 -8.110 -3.428 76 HE3 LYS 10 HE3 LYS 10 -1.230 -7.051 -3.748 77 HZ1 LYS 10 HZ1 LYS 10 1.294 -6.884 -5.293 78 HZ2 LYS 10 HZ2 LYS 10 -0.211 -6.195 -5.673 79 HZ3 LYS 10 HZ3 LYS 10 0.006 -7.877 -5.773 80 H VAL 11 H VAL 11 -0.144 -1.632 0.061 81 HA VAL 11 HA VAL 11 -2.832 -2.222 0.921 82 HB VAL 11 HB VAL 11 -2.043 -1.337 3.031 83 HG11 VAL 11 HG11 VAL 11 -0.998 -3.347 3.044 84 HG12 VAL 11 HG12 VAL 11 0.470 -2.435 2.707 85 HG13 VAL 11 HG13 VAL 11 -0.441 -3.157 1.381 86 HG21 VAL 11 HG21 VAL 11 -0.995 0.706 2.469 87 HG22 VAL 11 HG22 VAL 11 0.074 -0.064 1.298 88 HG23 VAL 11 HG23 VAL 11 0.331 -0.318 3.022 89 H ALA 12 H ALA 12 -1.151 0.871 0.314 90 HA ALA 12 HA ALA 12 -3.353 2.508 1.050 91 HB1 ALA 12 HB1 ALA 12 -1.338 3.261 -1.028 92 HB2 ALA 12 HB2 ALA 12 -0.830 2.987 0.639 93 HB3 ALA 12 HB3 ALA 12 -2.009 4.247 0.271 94 H GLU 13 H GLU 13 -2.675 0.785 -1.906 95 HA GLU 13 HA GLU 13 -4.660 2.318 -3.430 96 HB2 GLU 13 HB2 GLU 13 -2.876 -0.058 -3.922 97 HB3 GLU 13 HB3 GLU 13 -4.099 0.417 -5.098 98 HG2 GLU 13 HG2 GLU 13 -2.786 2.800 -4.389 99 HG3 GLU 13 HG3 GLU 13 -1.508 1.602 -4.592 100 H LYS 14 H LYS 14 -4.421 -0.630 -1.589 101 HA LYS 14 HA LYS 14 -7.044 -1.592 -2.495 102 HB2 LYS 14 HB2 LYS 14 -4.933 -2.602 -0.577 103 HB3 LYS 14 HB3 LYS 14 -6.448 -3.455 -0.879 104 HG2 LYS 14 HG2 LYS 14 -5.364 -2.799 -3.418 105 HG3 LYS 14 HG3 LYS 14 -4.045 -3.472 -2.460 106 HD2 LYS 14 HD2 LYS 14 -5.305 -5.472 -1.988 107 HD3 LYS 14 HD3 LYS 14 -6.762 -4.781 -2.708 108 HE2 LYS 14 HE2 LYS 14 -6.064 -5.211 -4.847 109 HE3 LYS 14 HE3 LYS 14 -4.374 -4.825 -4.476 110 HZ1 LYS 14 HZ1 LYS 14 -4.005 -6.995 -4.296 111 HZ2 LYS 14 HZ2 LYS 14 -5.654 -7.354 -4.483 112 HZ3 LYS 14 HZ3 LYS 14 -5.019 -7.037 -2.940 113 H PHE 15 H PHE 15 -5.674 0.353 -0.048 114 HA PHE 15 HA PHE 15 -7.848 -0.088 1.853 115 HB2 PHE 15 HB2 PHE 15 -5.325 1.489 1.655 116 HB3 PHE 15 HB3 PHE 15 -6.551 2.039 2.800 117 HD1 PHE 15 HD1 PHE 15 -5.438 -1.367 1.680 118 HD2 PHE 15 HD2 PHE 15 -5.998 1.352 4.956 119 HE1 PHE 15 HE1 PHE 15 -4.768 -3.149 3.269 120 HE2 PHE 15 HE2 PHE 15 -5.331 -0.430 6.546 121 HZ PHE 15 HZ PHE 15 -4.718 -2.679 5.704 122 H LYS 16 H LYS 16 -6.912 2.102 -0.702 123 HA LYS 16 HA LYS 16 -9.049 3.994 -0.079 124 HB2 LYS 16 HB2 LYS 16 -6.673 4.269 -1.243 125 HB3 LYS 16 HB3 LYS 16 -7.606 3.896 -2.693 126 HG2 LYS 16 HG2 LYS 16 -7.930 6.170 -2.670 127 HG3 LYS 16 HG3 LYS 16 -9.257 5.709 -1.603 128 HD2 LYS 16 HD2 LYS 16 -7.663 5.984 0.344 129 HD3 LYS 16 HD3 LYS 16 -6.505 6.678 -0.791 130 HE2 LYS 16 HE2 LYS 16 -7.632 8.658 -0.894 131 HE3 LYS 16 HE3 LYS 16 -9.210 7.852 -0.977 132 HZ1 LYS 16 HZ1 LYS 16 -8.697 7.197 1.440 133 HZ2 LYS 16 HZ2 LYS 16 -9.222 8.784 1.131 134 HZ3 LYS 16 HZ3 LYS 16 -7.575 8.468 1.401 135 H GLU 17 H GLU 17 -8.533 1.138 -1.988 136 HA GLU 17 HA GLU 17 -11.066 1.563 -3.449 137 HB2 GLU 17 HB2 GLU 17 -8.791 0.842 -4.457 138 HB3 GLU 17 HB3 GLU 17 -9.149 -0.733 -3.748 139 HG2 GLU 17 HG2 GLU 17 -10.051 -0.916 -5.913 140 HG3 GLU 17 HG3 GLU 17 -11.453 -0.485 -4.934 141 H ALA 18 H ALA 18 -9.442 -1.027 -1.625 142 HA ALA 18 HA ALA 18 -11.853 -2.569 -1.287 143 HB1 ALA 18 HB1 ALA 18 -10.324 -4.097 -0.608 144 HB2 ALA 18 HB2 ALA 18 -9.641 -2.999 0.585 145 HB3 ALA 18 HB3 ALA 18 -9.125 -2.903 -1.095 146 H PHE 19 H PHE 19 -10.557 0.178 0.393 147 HA PHE 19 HA PHE 19 -12.568 -0.277 2.555 148 HB2 PHE 19 HB2 PHE 19 -9.768 0.835 2.819 149 HB3 PHE 19 HB3 PHE 19 -10.946 0.794 4.120 150 HD1 PHE 19 HD1 PHE 19 -9.363 -1.462 1.597 151 HD2 PHE 19 HD2 PHE 19 -10.948 -1.040 5.559 152 HE1 PHE 19 HE1 PHE 19 -8.670 -3.784 2.118 153 HE2 PHE 19 HE2 PHE 19 -10.252 -3.359 6.088 154 HZ PHE 19 HZ PHE 19 -9.114 -4.732 4.366 155 HN1 NH2 20 HN1 NH2 20 -13.102 2.939 0.608 156 HN2 NH2 20 HN2 NH2 20 -12.942 1.320 0.124 Start of MODEL 63 1 H1 ACE 1 H1 ACE 1 13.296 -0.838 0.287 2 H2 ACE 1 H2 ACE 1 13.270 -2.558 0.685 3 H3 ACE 1 H3 ACE 1 12.348 -1.413 1.659 4 H ASP 2 H ASP 2 11.967 -3.730 -0.592 5 HA ASP 2 HA ASP 2 10.053 -2.532 -2.390 6 HB2 ASP 2 HB2 ASP 2 10.777 -5.327 -1.503 7 HB3 ASP 2 HB3 ASP 2 9.464 -5.038 -2.646 8 H TRP 3 H TRP 3 10.035 -3.124 0.897 9 HA TRP 3 HA TRP 3 7.208 -3.792 1.100 10 HB2 TRP 3 HB2 TRP 3 9.075 -3.207 3.382 11 HB3 TRP 3 HB3 TRP 3 7.757 -4.389 3.310 12 HD1 TRP 3 HD1 TRP 3 8.469 -5.596 0.484 13 HE1 TRP 3 HE1 TRP 3 10.525 -7.053 0.157 14 HE3 TRP 3 HE3 TRP 3 11.069 -4.274 4.629 15 HZ2 TRP 3 HZ2 TRP 3 12.998 -7.650 1.538 16 HZ3 TRP 3 HZ3 TRP 3 13.272 -5.305 5.128 17 HH2 TRP 3 HH2 TRP 3 14.239 -6.995 3.588 18 H PHE 4 H PHE 4 9.440 -1.189 1.344 19 HA PHE 4 HA PHE 4 7.565 0.689 2.543 20 HB2 PHE 4 HB2 PHE 4 10.179 0.605 2.556 21 HB3 PHE 4 HB3 PHE 4 10.038 1.355 0.967 22 HD1 PHE 4 HD1 PHE 4 7.757 3.141 1.230 23 HD2 PHE 4 HD2 PHE 4 10.865 2.258 4.058 24 HE1 PHE 4 HE1 PHE 4 7.402 5.345 2.307 25 HE2 PHE 4 HE2 PHE 4 10.512 4.464 5.136 26 HZ PHE 4 HZ PHE 4 8.780 6.007 4.260 27 H LYS 5 H LYS 5 8.928 -0.077 -0.627 28 HA LYS 5 HA LYS 5 7.181 1.824 -2.006 29 HB2 LYS 5 HB2 LYS 5 9.615 1.442 -2.493 30 HB3 LYS 5 HB3 LYS 5 9.181 -0.161 -3.086 31 HG2 LYS 5 HG2 LYS 5 8.418 0.664 -5.045 32 HG3 LYS 5 HG3 LYS 5 7.489 1.925 -4.231 33 HD2 LYS 5 HD2 LYS 5 9.023 3.287 -5.258 34 HD3 LYS 5 HD3 LYS 5 9.978 2.887 -3.830 35 HE2 LYS 5 HE2 LYS 5 11.495 2.358 -5.532 36 HE3 LYS 5 HE3 LYS 5 10.690 0.790 -5.319 37 HZ1 LYS 5 HZ1 LYS 5 9.089 1.421 -7.019 38 HZ2 LYS 5 HZ2 LYS 5 10.668 1.460 -7.646 39 HZ3 LYS 5 HZ3 LYS 5 9.876 2.907 -7.241 40 H ALA 6 H ALA 6 7.730 -1.791 -2.192 41 HA ALA 6 HA ALA 6 5.464 -2.036 -3.994 42 HB1 ALA 6 HB1 ALA 6 6.305 -4.448 -2.599 43 HB2 ALA 6 HB2 ALA 6 7.659 -3.537 -3.268 44 HB3 ALA 6 HB3 ALA 6 6.349 -4.070 -4.321 45 H PHE 7 H PHE 7 5.833 -2.131 -0.500 46 HA PHE 7 HA PHE 7 3.159 -3.337 -0.220 47 HB2 PHE 7 HB2 PHE 7 5.584 -3.084 1.320 48 HB3 PHE 7 HB3 PHE 7 4.172 -2.680 2.287 49 HD1 PHE 7 HD1 PHE 7 5.714 -5.277 0.127 50 HD2 PHE 7 HD2 PHE 7 2.624 -4.376 2.970 51 HE1 PHE 7 HE1 PHE 7 5.205 -7.694 0.335 52 HE2 PHE 7 HE2 PHE 7 2.114 -6.795 3.178 53 HZ PHE 7 HZ PHE 7 3.401 -8.453 1.862 54 H TYR 8 H TYR 8 4.816 -0.227 0.512 55 HA TYR 8 HA TYR 8 2.483 0.929 1.752 56 HB2 TYR 8 HB2 TYR 8 5.026 1.567 1.756 57 HB3 TYR 8 HB3 TYR 8 4.597 2.501 0.321 58 HD1 TYR 8 HD1 TYR 8 4.011 2.084 3.948 59 HD2 TYR 8 HD2 TYR 8 3.166 4.449 0.462 60 HE1 TYR 8 HE1 TYR 8 3.067 3.870 5.387 61 HE2 TYR 8 HE2 TYR 8 2.222 6.233 1.901 62 HH TYR 8 HH TYR 8 2.482 6.989 4.296 63 H ASP 9 H ASP 9 3.542 0.513 -1.557 64 HA ASP 9 HA ASP 9 1.675 2.487 -2.645 65 HB2 ASP 9 HB2 ASP 9 3.573 0.425 -3.751 66 HB3 ASP 9 HB3 ASP 9 2.525 1.379 -4.802 67 H LYS 10 H LYS 10 1.991 -1.077 -2.828 68 HA LYS 10 HA LYS 10 -0.510 -1.504 -4.144 69 HB2 LYS 10 HB2 LYS 10 1.712 -2.948 -3.442 70 HB3 LYS 10 HB3 LYS 10 0.484 -3.619 -2.368 71 HG2 LYS 10 HG2 LYS 10 -0.574 -4.662 -4.069 72 HG3 LYS 10 HG3 LYS 10 -0.514 -3.222 -5.084 73 HD2 LYS 10 HD2 LYS 10 1.096 -4.207 -6.309 74 HD3 LYS 10 HD3 LYS 10 2.147 -4.156 -4.893 75 HE2 LYS 10 HE2 LYS 10 0.102 -6.351 -5.096 76 HE3 LYS 10 HE3 LYS 10 1.616 -6.484 -6.013 77 HZ1 LYS 10 HZ1 LYS 10 1.233 -6.250 -3.099 78 HZ2 LYS 10 HZ2 LYS 10 2.678 -5.708 -3.809 79 HZ3 LYS 10 HZ3 LYS 10 2.211 -7.335 -3.961 80 H VAL 11 H VAL 11 0.387 -1.454 -0.692 81 HA VAL 11 HA VAL 11 -2.157 -2.369 0.270 82 HB VAL 11 HB VAL 11 0.210 -2.217 1.356 83 HG11 VAL 11 HG11 VAL 11 0.468 -0.257 2.844 84 HG12 VAL 11 HG12 VAL 11 -0.961 0.472 2.115 85 HG13 VAL 11 HG13 VAL 11 0.489 0.208 1.144 86 HG21 VAL 11 HG21 VAL 11 -1.235 -3.211 2.813 87 HG22 VAL 11 HG22 VAL 11 -2.496 -2.011 2.530 88 HG23 VAL 11 HG23 VAL 11 -1.169 -1.653 3.635 89 H ALA 12 H ALA 12 -0.783 0.949 0.027 90 HA ALA 12 HA ALA 12 -3.051 2.318 1.045 91 HB1 ALA 12 HB1 ALA 12 -0.586 2.975 0.186 92 HB2 ALA 12 HB2 ALA 12 -1.869 4.167 0.397 93 HB3 ALA 12 HB3 ALA 12 -1.533 3.506 -1.204 94 H GLU 13 H GLU 13 -2.465 0.887 -2.096 95 HA GLU 13 HA GLU 13 -4.685 2.220 -3.398 96 HB2 GLU 13 HB2 GLU 13 -2.871 -0.113 -3.962 97 HB3 GLU 13 HB3 GLU 13 -4.228 0.247 -5.030 98 HG2 GLU 13 HG2 GLU 13 -2.680 2.631 -4.353 99 HG3 GLU 13 HG3 GLU 13 -1.708 1.407 -5.171 100 H LYS 14 H LYS 14 -4.220 -0.668 -1.480 101 HA LYS 14 HA LYS 14 -6.861 -1.735 -2.123 102 HB2 LYS 14 HB2 LYS 14 -4.551 -2.503 -0.350 103 HB3 LYS 14 HB3 LYS 14 -6.086 -3.368 -0.272 104 HG2 LYS 14 HG2 LYS 14 -4.803 -2.922 -2.946 105 HG3 LYS 14 HG3 LYS 14 -4.184 -4.203 -1.902 106 HD2 LYS 14 HD2 LYS 14 -6.190 -5.399 -1.952 107 HD3 LYS 14 HD3 LYS 14 -7.142 -3.977 -2.380 108 HE2 LYS 14 HE2 LYS 14 -6.932 -4.471 -4.579 109 HE3 LYS 14 HE3 LYS 14 -5.163 -4.466 -4.433 110 HZ1 LYS 14 HZ1 LYS 14 -7.042 -6.698 -4.170 111 HZ2 LYS 14 HZ2 LYS 14 -5.662 -6.708 -3.179 112 HZ3 LYS 14 HZ3 LYS 14 -5.496 -6.666 -4.869 113 H PHE 15 H PHE 15 -5.413 0.404 0.170 114 HA PHE 15 HA PHE 15 -7.469 0.033 2.188 115 HB2 PHE 15 HB2 PHE 15 -4.991 1.455 1.826 116 HB3 PHE 15 HB3 PHE 15 -6.224 2.555 2.446 117 HD1 PHE 15 HD1 PHE 15 -5.870 -1.117 2.989 118 HD2 PHE 15 HD2 PHE 15 -5.693 2.800 4.745 119 HE1 PHE 15 HE1 PHE 15 -5.651 -2.137 5.239 120 HE2 PHE 15 HE2 PHE 15 -5.473 1.778 6.995 121 HZ PHE 15 HZ PHE 15 -5.451 -0.689 7.242 122 H LYS 16 H LYS 16 -6.853 2.096 -0.569 123 HA LYS 16 HA LYS 16 -9.194 3.782 -0.080 124 HB2 LYS 16 HB2 LYS 16 -6.942 4.329 -1.269 125 HB3 LYS 16 HB3 LYS 16 -7.670 3.528 -2.662 126 HG2 LYS 16 HG2 LYS 16 -9.722 5.135 -1.968 127 HG3 LYS 16 HG3 LYS 16 -8.381 6.117 -1.381 128 HD2 LYS 16 HD2 LYS 16 -8.441 4.935 -4.165 129 HD3 LYS 16 HD3 LYS 16 -9.079 6.537 -3.796 130 HE2 LYS 16 HE2 LYS 16 -6.840 6.969 -4.459 131 HE3 LYS 16 HE3 LYS 16 -6.741 6.947 -2.687 132 HZ1 LYS 16 HZ1 LYS 16 -6.573 4.366 -4.012 133 HZ2 LYS 16 HZ2 LYS 16 -5.716 4.953 -2.667 134 HZ3 LYS 16 HZ3 LYS 16 -5.239 5.390 -4.239 135 H GLU 17 H GLU 17 -8.421 0.823 -1.704 136 HA GLU 17 HA GLU 17 -10.964 0.834 -3.216 137 HB2 GLU 17 HB2 GLU 17 -9.041 0.140 -4.462 138 HB3 GLU 17 HB3 GLU 17 -8.488 -0.898 -3.147 139 HG2 GLU 17 HG2 GLU 17 -10.640 -2.228 -3.458 140 HG3 GLU 17 HG3 GLU 17 -10.884 -1.315 -4.947 141 H ALA 18 H ALA 18 -9.183 -1.491 -1.173 142 HA ALA 18 HA ALA 18 -11.381 -3.164 -0.545 143 HB1 ALA 18 HB1 ALA 18 -8.748 -3.245 -0.150 144 HB2 ALA 18 HB2 ALA 18 -9.840 -4.164 0.885 145 HB3 ALA 18 HB3 ALA 18 -9.198 -2.615 1.435 146 H PHE 19 H PHE 19 -10.465 -0.014 0.693 147 HA PHE 19 HA PHE 19 -12.789 -0.142 2.544 148 HB2 PHE 19 HB2 PHE 19 -9.934 0.419 3.031 149 HB3 PHE 19 HB3 PHE 19 -11.066 1.510 3.829 150 HD1 PHE 19 HD1 PHE 19 -13.355 -0.133 4.463 151 HD2 PHE 19 HD2 PHE 19 -9.183 -1.140 4.609 152 HE1 PHE 19 HE1 PHE 19 -13.835 -1.869 6.168 153 HE2 PHE 19 HE2 PHE 19 -9.662 -2.876 6.316 154 HZ PHE 19 HZ PHE 19 -11.988 -3.241 7.095 155 HN1 NH2 20 HN1 NH2 20 -13.503 3.306 1.843 156 HN2 NH2 20 HN2 NH2 20 -13.726 2.066 2.980 Start of MODEL 64 1 H1 ACE 1 H1 ACE 1 14.155 -2.162 0.369 2 H2 ACE 1 H2 ACE 1 12.986 -1.861 1.656 3 H3 ACE 1 H3 ACE 1 13.962 -0.534 1.024 4 H ASP 2 H ASP 2 13.294 -2.254 -1.635 5 HA ASP 2 HA ASP 2 11.273 -0.439 -2.581 6 HB2 ASP 2 HB2 ASP 2 13.026 -1.622 -3.961 7 HB3 ASP 2 HB3 ASP 2 12.180 -3.137 -3.644 8 H TRP 3 H TRP 3 11.482 -3.578 -1.118 9 HA TRP 3 HA TRP 3 8.821 -4.497 -1.519 10 HB2 TRP 3 HB2 TRP 3 9.507 -6.211 -0.024 11 HB3 TRP 3 HB3 TRP 3 11.027 -5.667 -0.737 12 HD1 TRP 3 HD1 TRP 3 11.702 -3.150 0.741 13 HE1 TRP 3 HE1 TRP 3 12.101 -3.033 3.242 14 HE3 TRP 3 HE3 TRP 3 9.406 -7.472 2.177 15 HZ2 TRP 3 HZ2 TRP 3 11.595 -4.607 5.600 16 HZ3 TRP 3 HZ3 TRP 3 9.396 -8.149 4.562 17 HH2 TRP 3 HH2 TRP 3 10.486 -6.722 6.273 18 H PHE 4 H PHE 4 10.224 -2.130 0.593 19 HA PHE 4 HA PHE 4 8.085 -2.153 2.577 20 HB2 PHE 4 HB2 PHE 4 10.687 -1.397 2.559 21 HB3 PHE 4 HB3 PHE 4 9.912 0.159 2.257 22 HD1 PHE 4 HD1 PHE 4 9.768 -2.811 4.525 23 HD2 PHE 4 HD2 PHE 4 8.982 1.382 4.034 24 HE1 PHE 4 HE1 PHE 4 9.168 -2.643 6.925 25 HE2 PHE 4 HE2 PHE 4 8.381 1.551 6.434 26 HZ PHE 4 HZ PHE 4 8.474 -0.462 7.881 27 H LYS 5 H LYS 5 9.327 0.263 0.274 28 HA LYS 5 HA LYS 5 6.961 1.878 0.263 29 HB2 LYS 5 HB2 LYS 5 9.484 1.577 -1.200 30 HB3 LYS 5 HB3 LYS 5 8.160 2.130 -2.225 31 HG2 LYS 5 HG2 LYS 5 7.734 3.712 -0.088 32 HG3 LYS 5 HG3 LYS 5 9.479 3.497 0.062 33 HD2 LYS 5 HD2 LYS 5 9.648 5.165 -1.459 34 HD3 LYS 5 HD3 LYS 5 9.158 3.954 -2.644 35 HE2 LYS 5 HE2 LYS 5 6.719 4.588 -1.922 36 HE3 LYS 5 HE3 LYS 5 7.481 6.072 -1.315 37 HZ1 LYS 5 HZ1 LYS 5 8.133 6.705 -3.381 38 HZ2 LYS 5 HZ2 LYS 5 6.761 5.812 -3.836 39 HZ3 LYS 5 HZ3 LYS 5 8.306 5.116 -3.947 40 H ALA 6 H ALA 6 7.769 -1.217 -1.000 41 HA ALA 6 HA ALA 6 5.823 -1.260 -3.172 42 HB1 ALA 6 HB1 ALA 6 7.621 -2.733 -3.415 43 HB2 ALA 6 HB2 ALA 6 6.359 -3.803 -2.804 44 HB3 ALA 6 HB3 ALA 6 7.592 -3.179 -1.712 45 H PHE 7 H PHE 7 5.875 -1.816 0.249 46 HA PHE 7 HA PHE 7 3.367 -3.295 0.364 47 HB2 PHE 7 HB2 PHE 7 5.281 -2.036 2.325 48 HB3 PHE 7 HB3 PHE 7 3.776 -2.780 2.858 49 HD1 PHE 7 HD1 PHE 7 4.765 -4.467 -0.050 50 HD2 PHE 7 HD2 PHE 7 5.765 -4.119 4.115 51 HE1 PHE 7 HE1 PHE 7 5.828 -6.704 -0.120 52 HE2 PHE 7 HE2 PHE 7 6.829 -6.358 4.043 53 HZ PHE 7 HZ PHE 7 6.860 -7.652 1.927 54 H TYR 8 H TYR 8 4.460 -0.042 1.369 55 HA TYR 8 HA TYR 8 1.950 0.997 2.160 56 HB2 TYR 8 HB2 TYR 8 4.120 2.054 2.597 57 HB3 TYR 8 HB3 TYR 8 4.359 2.317 0.869 58 HD1 TYR 8 HD1 TYR 8 1.206 2.705 2.823 59 HD2 TYR 8 HD2 TYR 8 4.373 4.686 0.700 60 HE1 TYR 8 HE1 TYR 8 -0.031 4.850 2.976 61 HE2 TYR 8 HE2 TYR 8 3.136 6.829 0.854 62 HH TYR 8 HH TYR 8 0.093 7.163 1.347 63 H ASP 9 H ASP 9 3.357 0.508 -1.015 64 HA ASP 9 HA ASP 9 1.483 2.184 -2.457 65 HB2 ASP 9 HB2 ASP 9 3.612 0.184 -3.025 66 HB3 ASP 9 HB3 ASP 9 2.466 0.540 -4.317 67 H LYS 10 H LYS 10 1.883 -1.375 -2.381 68 HA LYS 10 HA LYS 10 -0.500 -2.075 -3.690 69 HB2 LYS 10 HB2 LYS 10 1.604 -3.324 -2.435 70 HB3 LYS 10 HB3 LYS 10 0.232 -3.785 -1.426 71 HG2 LYS 10 HG2 LYS 10 0.544 -5.408 -3.253 72 HG3 LYS 10 HG3 LYS 10 -0.986 -4.549 -3.436 73 HD2 LYS 10 HD2 LYS 10 -0.352 -3.729 -5.433 74 HD3 LYS 10 HD3 LYS 10 1.136 -3.082 -4.740 75 HE2 LYS 10 HE2 LYS 10 2.039 -5.502 -4.855 76 HE3 LYS 10 HE3 LYS 10 0.670 -5.819 -5.940 77 HZ1 LYS 10 HZ1 LYS 10 2.991 -4.772 -6.761 78 HZ2 LYS 10 HZ2 LYS 10 2.111 -3.354 -6.441 79 HZ3 LYS 10 HZ3 LYS 10 1.508 -4.502 -7.539 80 H VAL 11 H VAL 11 -0.004 -1.683 -0.154 81 HA VAL 11 HA VAL 11 -2.638 -2.270 0.668 82 HB VAL 11 HB VAL 11 -2.005 -0.779 2.621 83 HG11 VAL 11 HG11 VAL 11 -1.111 -2.738 3.281 84 HG12 VAL 11 HG12 VAL 11 0.421 -2.200 2.593 85 HG13 VAL 11 HG13 VAL 11 -0.692 -3.162 1.622 86 HG21 VAL 11 HG21 VAL 11 -0.623 0.920 1.968 87 HG22 VAL 11 HG22 VAL 11 0.052 -0.007 0.629 88 HG23 VAL 11 HG23 VAL 11 0.640 -0.273 2.267 89 H ALA 12 H ALA 12 -1.262 0.874 -0.344 90 HA ALA 12 HA ALA 12 -3.522 2.488 0.127 91 HB1 ALA 12 HB1 ALA 12 -2.296 4.037 -1.015 92 HB2 ALA 12 HB2 ALA 12 -1.983 2.935 -2.357 93 HB3 ALA 12 HB3 ALA 12 -1.034 2.813 -0.874 94 H GLU 13 H GLU 13 -2.850 0.246 -2.514 95 HA GLU 13 HA GLU 13 -5.017 1.078 -4.212 96 HB2 GLU 13 HB2 GLU 13 -2.973 -0.392 -4.711 97 HB3 GLU 13 HB3 GLU 13 -3.859 -1.701 -3.926 98 HG2 GLU 13 HG2 GLU 13 -5.758 -0.693 -5.634 99 HG3 GLU 13 HG3 GLU 13 -4.282 -0.472 -6.572 100 H LYS 14 H LYS 14 -4.702 -1.105 -1.471 101 HA LYS 14 HA LYS 14 -7.456 -2.063 -1.706 102 HB2 LYS 14 HB2 LYS 14 -4.995 -2.808 -0.410 103 HB3 LYS 14 HB3 LYS 14 -6.308 -2.771 0.767 104 HG2 LYS 14 HG2 LYS 14 -7.254 -4.628 -0.097 105 HG3 LYS 14 HG3 LYS 14 -7.141 -3.998 -1.741 106 HD2 LYS 14 HD2 LYS 14 -4.847 -4.734 -1.938 107 HD3 LYS 14 HD3 LYS 14 -4.798 -5.187 -0.233 108 HE2 LYS 14 HE2 LYS 14 -5.234 -7.266 -1.198 109 HE3 LYS 14 HE3 LYS 14 -6.895 -6.690 -0.955 110 HZ1 LYS 14 HZ1 LYS 14 -6.347 -5.498 -3.239 111 HZ2 LYS 14 HZ2 LYS 14 -6.994 -7.069 -3.178 112 HZ3 LYS 14 HZ3 LYS 14 -5.326 -6.842 -3.415 113 H PHE 15 H PHE 15 -5.801 0.573 -0.313 114 HA PHE 15 HA PHE 15 -7.635 0.971 1.899 115 HB2 PHE 15 HB2 PHE 15 -5.178 2.035 0.884 116 HB3 PHE 15 HB3 PHE 15 -6.311 3.367 1.108 117 HD1 PHE 15 HD1 PHE 15 -4.447 0.664 2.780 118 HD2 PHE 15 HD2 PHE 15 -7.168 3.944 3.314 119 HE1 PHE 15 HE1 PHE 15 -4.056 0.589 5.228 120 HE2 PHE 15 HE2 PHE 15 -6.778 3.868 5.762 121 HZ PHE 15 HZ PHE 15 -5.222 2.191 6.719 122 H LYS 16 H LYS 16 -7.264 2.021 -1.411 123 HA LYS 16 HA LYS 16 -9.544 3.854 -1.296 124 HB2 LYS 16 HB2 LYS 16 -7.663 2.816 -3.413 125 HB3 LYS 16 HB3 LYS 16 -9.034 3.847 -3.825 126 HG2 LYS 16 HG2 LYS 16 -8.112 5.404 -1.941 127 HG3 LYS 16 HG3 LYS 16 -6.611 4.507 -2.170 128 HD2 LYS 16 HD2 LYS 16 -6.637 5.063 -4.573 129 HD3 LYS 16 HD3 LYS 16 -8.140 5.960 -4.348 130 HE2 LYS 16 HE2 LYS 16 -5.716 6.644 -2.688 131 HE3 LYS 16 HE3 LYS 16 -5.908 7.310 -4.321 132 HZ1 LYS 16 HZ1 LYS 16 -8.003 8.215 -3.762 133 HZ2 LYS 16 HZ2 LYS 16 -6.960 8.652 -2.494 134 HZ3 LYS 16 HZ3 LYS 16 -8.065 7.378 -2.288 135 H GLU 17 H GLU 17 -8.886 0.523 -2.014 136 HA GLU 17 HA GLU 17 -11.520 0.140 -3.303 137 HB2 GLU 17 HB2 GLU 17 -9.551 -0.901 -4.306 138 HB3 GLU 17 HB3 GLU 17 -9.146 -1.667 -2.770 139 HG2 GLU 17 HG2 GLU 17 -11.204 -2.985 -2.844 140 HG3 GLU 17 HG3 GLU 17 -11.696 -2.173 -4.331 141 H ALA 18 H ALA 18 -9.650 -1.440 -0.702 142 HA ALA 18 HA ALA 18 -11.895 -2.744 0.501 143 HB1 ALA 18 HB1 ALA 18 -9.471 -1.877 2.040 144 HB2 ALA 18 HB2 ALA 18 -9.256 -2.979 0.678 145 HB3 ALA 18 HB3 ALA 18 -10.282 -3.444 2.036 146 H PHE 19 H PHE 19 -10.701 0.513 0.641 147 HA PHE 19 HA PHE 19 -12.842 1.207 2.563 148 HB2 PHE 19 HB2 PHE 19 -9.926 1.302 2.941 149 HB3 PHE 19 HB3 PHE 19 -10.774 2.776 3.407 150 HD1 PHE 19 HD1 PHE 19 -13.144 2.208 4.663 151 HD2 PHE 19 HD2 PHE 19 -9.625 -0.256 4.635 152 HE1 PHE 19 HE1 PHE 19 -13.897 1.108 6.755 153 HE2 PHE 19 HE2 PHE 19 -10.377 -1.354 6.726 154 HZ PHE 19 HZ PHE 19 -12.513 -0.672 7.786 155 HN1 NH2 20 HN1 NH2 20 -12.706 4.587 1.184 156 HN2 NH2 20 HN2 NH2 20 -12.926 3.793 2.667 Start of MODEL 65 1 H1 ACE 1 H1 ACE 1 14.087 -0.501 0.284 2 H2 ACE 1 H2 ACE 1 12.872 -1.212 1.343 3 H3 ACE 1 H3 ACE 1 12.915 0.531 1.105 4 H ASP 2 H ASP 2 13.164 -2.062 -1.295 5 HA ASP 2 HA ASP 2 11.139 -0.791 -2.955 6 HB2 ASP 2 HB2 ASP 2 11.625 -2.837 -4.370 7 HB3 ASP 2 HB3 ASP 2 13.076 -1.910 -3.970 8 H TRP 3 H TRP 3 11.607 -3.401 -0.724 9 HA TRP 3 HA TRP 3 9.059 -4.688 -1.031 10 HB2 TRP 3 HB2 TRP 3 9.838 -5.790 1.099 11 HB3 TRP 3 HB3 TRP 3 11.078 -5.798 -0.163 12 HD1 TRP 3 HD1 TRP 3 9.945 -3.523 2.723 13 HE1 TRP 3 HE1 TRP 3 11.986 -2.313 3.651 14 HE3 TRP 3 HE3 TRP 3 13.556 -5.415 -0.347 15 HZ2 TRP 3 HZ2 TRP 3 14.826 -2.207 3.232 16 HZ3 TRP 3 HZ3 TRP 3 15.927 -4.750 -0.051 17 HH2 TRP 3 HH2 TRP 3 16.566 -3.151 1.733 18 H PHE 4 H PHE 4 10.294 -1.955 0.742 19 HA PHE 4 HA PHE 4 8.092 -1.802 2.650 20 HB2 PHE 4 HB2 PHE 4 10.662 -0.919 2.571 21 HB3 PHE 4 HB3 PHE 4 9.807 0.540 2.070 22 HD1 PHE 4 HD1 PHE 4 7.892 1.393 3.526 23 HD2 PHE 4 HD2 PHE 4 10.671 -1.610 4.833 24 HE1 PHE 4 HE1 PHE 4 7.249 1.825 5.881 25 HE2 PHE 4 HE2 PHE 4 10.027 -1.179 7.190 26 HZ PHE 4 HZ PHE 4 8.316 0.540 7.713 27 H LYS 5 H LYS 5 9.286 0.296 0.032 28 HA LYS 5 HA LYS 5 6.904 1.846 -0.252 29 HB2 LYS 5 HB2 LYS 5 8.786 2.716 -1.350 30 HB3 LYS 5 HB3 LYS 5 9.320 1.126 -1.893 31 HG2 LYS 5 HG2 LYS 5 7.356 1.085 -3.471 32 HG3 LYS 5 HG3 LYS 5 7.021 2.755 -3.015 33 HD2 LYS 5 HD2 LYS 5 8.369 3.159 -4.838 34 HD3 LYS 5 HD3 LYS 5 9.623 3.024 -3.604 35 HE2 LYS 5 HE2 LYS 5 9.929 0.630 -4.169 36 HE3 LYS 5 HE3 LYS 5 8.670 0.767 -5.411 37 HZ1 LYS 5 HZ1 LYS 5 10.474 2.906 -5.698 38 HZ2 LYS 5 HZ2 LYS 5 10.144 1.652 -6.795 39 HZ3 LYS 5 HZ3 LYS 5 11.370 1.467 -5.635 40 H ALA 6 H ALA 6 7.754 -1.420 -1.003 41 HA ALA 6 HA ALA 6 5.825 -1.875 -3.127 42 HB1 ALA 6 HB1 ALA 6 7.531 -3.416 -3.127 43 HB2 ALA 6 HB2 ALA 6 6.363 -4.308 -2.152 44 HB3 ALA 6 HB3 ALA 6 7.661 -3.412 -1.373 45 H PHE 7 H PHE 7 5.781 -2.088 0.391 46 HA PHE 7 HA PHE 7 3.195 -3.418 0.463 47 HB2 PHE 7 HB2 PHE 7 4.794 -1.984 2.598 48 HB3 PHE 7 HB3 PHE 7 3.475 -3.115 2.886 49 HD1 PHE 7 HD1 PHE 7 4.728 -4.620 0.177 50 HD2 PHE 7 HD2 PHE 7 6.029 -3.663 4.160 51 HE1 PHE 7 HE1 PHE 7 6.335 -6.505 0.107 52 HE2 PHE 7 HE2 PHE 7 7.635 -5.549 4.087 53 HZ PHE 7 HZ PHE 7 7.791 -6.967 2.062 54 H TYR 8 H TYR 8 4.408 -0.136 1.149 55 HA TYR 8 HA TYR 8 1.966 1.091 1.867 56 HB2 TYR 8 HB2 TYR 8 4.325 1.995 1.965 57 HB3 TYR 8 HB3 TYR 8 4.230 2.255 0.224 58 HD1 TYR 8 HD1 TYR 8 2.008 3.548 -0.562 59 HD2 TYR 8 HD2 TYR 8 3.758 3.760 3.354 60 HE1 TYR 8 HE1 TYR 8 0.861 5.715 -0.164 61 HE2 TYR 8 HE2 TYR 8 2.618 5.923 3.750 62 HH TYR 8 HH TYR 8 0.889 7.256 2.987 63 H ASP 9 H ASP 9 3.313 0.290 -1.292 64 HA ASP 9 HA ASP 9 1.417 1.807 -2.850 65 HB2 ASP 9 HB2 ASP 9 3.656 1.050 -3.600 66 HB3 ASP 9 HB3 ASP 9 3.099 -0.624 -3.524 67 H LYS 10 H LYS 10 1.758 -1.732 -2.524 68 HA LYS 10 HA LYS 10 -0.721 -2.485 -3.618 69 HB2 LYS 10 HB2 LYS 10 1.411 -3.584 -2.011 70 HB3 LYS 10 HB3 LYS 10 -0.143 -4.258 -1.527 71 HG2 LYS 10 HG2 LYS 10 -0.381 -5.407 -3.466 72 HG3 LYS 10 HG3 LYS 10 0.210 -4.059 -4.441 73 HD2 LYS 10 HD2 LYS 10 1.851 -5.771 -4.680 74 HD3 LYS 10 HD3 LYS 10 2.538 -4.620 -3.532 75 HE2 LYS 10 HE2 LYS 10 1.307 -6.189 -1.757 76 HE3 LYS 10 HE3 LYS 10 1.517 -7.392 -3.046 77 HZ1 LYS 10 HZ1 LYS 10 3.871 -6.135 -3.115 78 HZ2 LYS 10 HZ2 LYS 10 3.588 -7.541 -2.203 79 HZ3 LYS 10 HZ3 LYS 10 3.522 -6.015 -1.459 80 H VAL 11 H VAL 11 0.025 -1.792 -0.182 81 HA VAL 11 HA VAL 11 -2.559 -2.404 0.827 82 HB VAL 11 HB VAL 11 -1.761 -1.211 2.810 83 HG11 VAL 11 HG11 VAL 11 0.797 -2.233 2.439 84 HG12 VAL 11 HG12 VAL 11 -0.187 -3.166 1.312 85 HG13 VAL 11 HG13 VAL 11 -0.598 -3.136 3.027 86 HG21 VAL 11 HG21 VAL 11 0.155 -0.024 0.815 87 HG22 VAL 11 HG22 VAL 11 0.612 -0.153 2.513 88 HG23 VAL 11 HG23 VAL 11 -0.806 0.788 2.049 89 H ALA 12 H ALA 12 -1.220 0.824 -0.042 90 HA ALA 12 HA ALA 12 -3.543 2.290 0.619 91 HB1 ALA 12 HB1 ALA 12 -1.050 2.841 -0.246 92 HB2 ALA 12 HB2 ALA 12 -2.358 4.026 -0.267 93 HB3 ALA 12 HB3 ALA 12 -1.957 3.127 -1.730 94 H GLU 13 H GLU 13 -2.836 0.307 -2.177 95 HA GLU 13 HA GLU 13 -4.935 1.393 -3.845 96 HB2 GLU 13 HB2 GLU 13 -3.035 0.191 -4.772 97 HB3 GLU 13 HB3 GLU 13 -3.417 -1.232 -3.801 98 HG2 GLU 13 HG2 GLU 13 -5.620 -0.232 -5.511 99 HG3 GLU 13 HG3 GLU 13 -4.240 -0.915 -6.372 100 H LYS 14 H LYS 14 -4.692 -1.143 -1.418 101 HA LYS 14 HA LYS 14 -7.401 -2.114 -1.929 102 HB2 LYS 14 HB2 LYS 14 -4.987 -2.992 -0.660 103 HB3 LYS 14 HB3 LYS 14 -6.315 -3.091 0.498 104 HG2 LYS 14 HG2 LYS 14 -7.263 -4.829 -0.589 105 HG3 LYS 14 HG3 LYS 14 -7.093 -4.033 -2.154 106 HD2 LYS 14 HD2 LYS 14 -4.506 -4.854 -1.124 107 HD3 LYS 14 HD3 LYS 14 -5.609 -6.225 -1.222 108 HE2 LYS 14 HE2 LYS 14 -5.881 -4.571 -3.587 109 HE3 LYS 14 HE3 LYS 14 -4.193 -5.069 -3.367 110 HZ1 LYS 14 HZ1 LYS 14 -5.780 -6.707 -4.511 111 HZ2 LYS 14 HZ2 LYS 14 -6.409 -6.979 -2.957 112 HZ3 LYS 14 HZ3 LYS 14 -4.774 -7.304 -3.285 113 H PHE 15 H PHE 15 -5.867 0.318 -0.071 114 HA PHE 15 HA PHE 15 -7.998 0.389 1.937 115 HB2 PHE 15 HB2 PHE 15 -5.315 1.193 1.762 116 HB3 PHE 15 HB3 PHE 15 -6.254 2.682 1.891 117 HD1 PHE 15 HD1 PHE 15 -6.969 -0.724 3.250 118 HD2 PHE 15 HD2 PHE 15 -6.047 3.376 4.137 119 HE1 PHE 15 HE1 PHE 15 -7.358 -1.160 5.660 120 HE2 PHE 15 HE2 PHE 15 -6.433 2.939 6.548 121 HZ PHE 15 HZ PHE 15 -7.091 0.673 7.310 122 H LYS 16 H LYS 16 -7.147 1.858 -1.088 123 HA LYS 16 HA LYS 16 -9.128 4.010 -0.774 124 HB2 LYS 16 HB2 LYS 16 -6.856 4.172 -1.955 125 HB3 LYS 16 HB3 LYS 16 -7.579 3.197 -3.236 126 HG2 LYS 16 HG2 LYS 16 -8.458 5.076 -4.107 127 HG3 LYS 16 HG3 LYS 16 -9.448 5.231 -2.655 128 HD2 LYS 16 HD2 LYS 16 -8.319 7.133 -2.219 129 HD3 LYS 16 HD3 LYS 16 -6.924 6.116 -1.855 130 HE2 LYS 16 HE2 LYS 16 -7.449 6.721 -4.736 131 HE3 LYS 16 HE3 LYS 16 -6.784 8.023 -3.729 132 HZ1 LYS 16 HZ1 LYS 16 -4.870 6.919 -3.402 133 HZ2 LYS 16 HZ2 LYS 16 -5.299 6.067 -4.807 134 HZ3 LYS 16 HZ3 LYS 16 -5.629 5.407 -3.276 135 H GLU 17 H GLU 17 -8.811 0.809 -2.061 136 HA GLU 17 HA GLU 17 -11.362 1.043 -3.552 137 HB2 GLU 17 HB2 GLU 17 -9.720 0.007 -4.873 138 HB3 GLU 17 HB3 GLU 17 -9.008 -0.825 -3.492 139 HG2 GLU 17 HG2 GLU 17 -10.165 -2.488 -4.779 140 HG3 GLU 17 HG3 GLU 17 -11.151 -2.186 -3.350 141 H ALA 18 H ALA 18 -9.780 -0.921 -1.044 142 HA ALA 18 HA ALA 18 -12.316 -2.211 -0.311 143 HB1 ALA 18 HB1 ALA 18 -10.917 -3.753 0.616 144 HB2 ALA 18 HB2 ALA 18 -9.891 -2.512 1.336 145 HB3 ALA 18 HB3 ALA 18 -9.694 -2.943 -0.362 146 H PHE 19 H PHE 19 -10.680 0.628 0.443 147 HA PHE 19 HA PHE 19 -10.794 2.156 2.242 148 HB2 PHE 19 HB2 PHE 19 -12.988 2.778 2.555 149 HB3 PHE 19 HB3 PHE 19 -13.186 1.712 1.169 150 HD1 PHE 19 HD1 PHE 19 -13.455 1.902 4.878 151 HD2 PHE 19 HD2 PHE 19 -14.452 -0.311 1.335 152 HE1 PHE 19 HE1 PHE 19 -15.003 0.491 6.196 153 HE2 PHE 19 HE2 PHE 19 -15.998 -1.729 2.655 154 HZ PHE 19 HZ PHE 19 -16.275 -1.329 5.090 155 HN1 NH2 20 HN1 NH2 20 -10.240 -0.893 4.601 156 HN2 NH2 20 HN2 NH2 20 -10.142 -0.892 2.910 Start of MODEL 66 1 H1 ACE 1 H1 ACE 1 13.803 -3.099 -0.273 2 H2 ACE 1 H2 ACE 1 13.204 -2.224 1.136 3 H3 ACE 1 H3 ACE 1 14.417 -1.485 0.090 4 H ASP 2 H ASP 2 13.165 -2.322 -2.383 5 HA ASP 2 HA ASP 2 11.254 -0.189 -2.703 6 HB2 ASP 2 HB2 ASP 2 11.046 -1.195 -4.981 7 HB3 ASP 2 HB3 ASP 2 12.738 -1.008 -4.523 8 H TRP 3 H TRP 3 11.285 -3.588 -2.000 9 HA TRP 3 HA TRP 3 8.536 -4.200 -2.397 10 HB2 TRP 3 HB2 TRP 3 9.146 -6.252 -1.377 11 HB3 TRP 3 HB3 TRP 3 10.669 -5.674 -2.060 12 HD1 TRP 3 HD1 TRP 3 11.645 -3.621 -0.108 13 HE1 TRP 3 HE1 TRP 3 12.192 -4.120 2.315 14 HE3 TRP 3 HE3 TRP 3 9.055 -7.977 0.466 15 HZ2 TRP 3 HZ2 TRP 3 11.673 -6.166 4.286 16 HZ3 TRP 3 HZ3 TRP 3 9.115 -9.195 2.624 17 HH2 TRP 3 HH2 TRP 3 10.418 -8.296 4.534 18 H PHE 4 H PHE 4 10.270 -2.490 0.079 19 HA PHE 4 HA PHE 4 8.265 -2.774 2.174 20 HB2 PHE 4 HB2 PHE 4 10.673 -2.450 2.632 21 HB3 PHE 4 HB3 PHE 4 10.631 -0.912 1.772 22 HD1 PHE 4 HD1 PHE 4 7.807 -2.041 3.844 23 HD2 PHE 4 HD2 PHE 4 11.344 0.393 3.721 24 HE1 PHE 4 HE1 PHE 4 7.092 -0.896 5.925 25 HE2 PHE 4 HE2 PHE 4 10.629 1.538 5.801 26 HZ PHE 4 HZ PHE 4 8.504 0.894 6.903 27 H LYS 5 H LYS 5 9.537 -0.013 0.313 28 HA LYS 5 HA LYS 5 7.293 1.706 0.806 29 HB2 LYS 5 HB2 LYS 5 9.328 1.520 -1.440 30 HB3 LYS 5 HB3 LYS 5 8.211 2.871 -1.246 31 HG2 LYS 5 HG2 LYS 5 9.478 2.394 1.275 32 HG3 LYS 5 HG3 LYS 5 10.729 2.484 0.034 33 HD2 LYS 5 HD2 LYS 5 9.793 4.617 -0.770 34 HD3 LYS 5 HD3 LYS 5 8.536 4.534 0.465 35 HE2 LYS 5 HE2 LYS 5 11.529 4.781 0.923 36 HE3 LYS 5 HE3 LYS 5 10.276 5.967 1.341 37 HZ1 LYS 5 HZ1 LYS 5 9.236 3.978 2.593 38 HZ2 LYS 5 HZ2 LYS 5 10.527 4.814 3.313 39 HZ3 LYS 5 HZ3 LYS 5 10.800 3.326 2.542 40 H ALA 6 H ALA 6 7.805 -1.093 -1.132 41 HA ALA 6 HA ALA 6 5.734 -0.559 -3.113 42 HB1 ALA 6 HB1 ALA 6 7.419 -2.847 -2.213 43 HB2 ALA 6 HB2 ALA 6 7.408 -2.045 -3.778 44 HB3 ALA 6 HB3 ALA 6 6.098 -3.142 -3.334 45 H PHE 7 H PHE 7 5.889 -1.695 0.134 46 HA PHE 7 HA PHE 7 3.301 -3.054 0.069 47 HB2 PHE 7 HB2 PHE 7 5.351 -2.380 2.179 48 HB3 PHE 7 HB3 PHE 7 3.844 -3.211 2.558 49 HD1 PHE 7 HD1 PHE 7 4.562 -4.188 -0.690 50 HD2 PHE 7 HD2 PHE 7 5.969 -4.781 3.327 51 HE1 PHE 7 HE1 PHE 7 5.571 -6.340 -1.363 52 HE2 PHE 7 HE2 PHE 7 6.982 -6.935 2.649 53 HZ PHE 7 HZ PHE 7 6.786 -7.718 0.302 54 H TYR 8 H TYR 8 4.654 -0.191 1.764 55 HA TYR 8 HA TYR 8 2.262 0.773 2.885 56 HB2 TYR 8 HB2 TYR 8 4.755 1.600 2.936 57 HB3 TYR 8 HB3 TYR 8 4.243 2.618 1.589 58 HD1 TYR 8 HD1 TYR 8 3.498 1.730 5.124 59 HD2 TYR 8 HD2 TYR 8 2.892 4.551 1.942 60 HE1 TYR 8 HE1 TYR 8 2.424 3.296 6.717 61 HE2 TYR 8 HE2 TYR 8 1.820 6.120 3.536 62 HH TYR 8 HH TYR 8 2.026 6.445 6.213 63 H ASP 9 H ASP 9 3.475 1.001 -0.424 64 HA ASP 9 HA ASP 9 1.362 2.784 -1.344 65 HB2 ASP 9 HB2 ASP 9 3.426 2.854 -2.504 66 HB3 ASP 9 HB3 ASP 9 3.535 1.095 -2.579 67 H LYS 10 H LYS 10 2.048 -0.691 -1.574 68 HA LYS 10 HA LYS 10 -0.161 -1.487 -3.168 69 HB2 LYS 10 HB2 LYS 10 1.864 -2.811 -2.558 70 HB3 LYS 10 HB3 LYS 10 1.254 -2.933 -0.909 71 HG2 LYS 10 HG2 LYS 10 -0.060 -4.666 -1.477 72 HG3 LYS 10 HG3 LYS 10 -0.814 -3.713 -2.756 73 HD2 LYS 10 HD2 LYS 10 1.353 -4.201 -4.102 74 HD3 LYS 10 HD3 LYS 10 1.623 -5.481 -2.918 75 HE2 LYS 10 HE2 LYS 10 -0.858 -6.154 -3.458 76 HE3 LYS 10 HE3 LYS 10 -0.587 -5.228 -4.947 77 HZ1 LYS 10 HZ1 LYS 10 1.154 -7.404 -3.910 78 HZ2 LYS 10 HZ2 LYS 10 1.449 -6.491 -5.312 79 HZ3 LYS 10 HZ3 LYS 10 0.105 -7.527 -5.236 80 H VAL 11 H VAL 11 0.190 -1.557 0.387 81 HA VAL 11 HA VAL 11 -2.384 -2.364 1.099 82 HB VAL 11 HB VAL 11 -1.861 -0.952 3.178 83 HG11 VAL 11 HG11 VAL 11 -0.451 -3.218 2.016 84 HG12 VAL 11 HG12 VAL 11 -0.942 -2.951 3.689 85 HG13 VAL 11 HG13 VAL 11 0.594 -2.308 3.107 86 HG21 VAL 11 HG21 VAL 11 0.119 0.081 1.260 87 HG22 VAL 11 HG22 VAL 11 0.825 -0.416 2.794 88 HG23 VAL 11 HG23 VAL 11 -0.460 0.791 2.765 89 H ALA 12 H ALA 12 -1.256 0.990 0.437 90 HA ALA 12 HA ALA 12 -3.726 2.321 0.884 91 HB1 ALA 12 HB1 ALA 12 -1.354 2.767 -0.911 92 HB2 ALA 12 HB2 ALA 12 -1.768 3.607 0.584 93 HB3 ALA 12 HB3 ALA 12 -2.702 3.902 -0.882 94 H GLU 13 H GLU 13 -2.607 0.402 -1.857 95 HA GLU 13 HA GLU 13 -4.771 1.188 -3.596 96 HB2 GLU 13 HB2 GLU 13 -2.632 -0.860 -3.480 97 HB3 GLU 13 HB3 GLU 13 -4.043 -1.288 -4.446 98 HG2 GLU 13 HG2 GLU 13 -3.823 0.820 -5.706 99 HG3 GLU 13 HG3 GLU 13 -2.411 1.251 -4.740 100 H LYS 14 H LYS 14 -4.368 -0.912 -0.889 101 HA LYS 14 HA LYS 14 -6.716 -2.532 -1.299 102 HB2 LYS 14 HB2 LYS 14 -4.475 -2.501 0.342 103 HB3 LYS 14 HB3 LYS 14 -5.790 -2.086 1.439 104 HG2 LYS 14 HG2 LYS 14 -6.517 -4.259 -0.366 105 HG3 LYS 14 HG3 LYS 14 -5.106 -4.656 0.615 106 HD2 LYS 14 HD2 LYS 14 -6.339 -4.020 2.654 107 HD3 LYS 14 HD3 LYS 14 -7.752 -3.621 1.677 108 HE2 LYS 14 HE2 LYS 14 -7.041 -6.218 0.866 109 HE3 LYS 14 HE3 LYS 14 -6.889 -6.225 2.634 110 HZ1 LYS 14 HZ1 LYS 14 -9.082 -4.776 2.369 111 HZ2 LYS 14 HZ2 LYS 14 -9.125 -6.470 2.506 112 HZ3 LYS 14 HZ3 LYS 14 -9.240 -5.734 0.978 113 H PHE 15 H PHE 15 -5.855 0.502 0.275 114 HA PHE 15 HA PHE 15 -8.353 0.961 1.616 115 HB2 PHE 15 HB2 PHE 15 -6.048 2.614 0.631 116 HB3 PHE 15 HB3 PHE 15 -7.487 3.424 1.234 117 HD1 PHE 15 HD1 PHE 15 -7.954 0.945 3.297 118 HD2 PHE 15 HD2 PHE 15 -4.749 3.682 2.443 119 HE1 PHE 15 HE1 PHE 15 -7.122 0.698 5.613 120 HE2 PHE 15 HE2 PHE 15 -3.921 3.430 4.764 121 HZ PHE 15 HZ PHE 15 -5.107 1.939 6.349 122 H LYS 16 H LYS 16 -7.132 1.527 -1.605 123 HA LYS 16 HA LYS 16 -9.299 3.164 -2.549 124 HB2 LYS 16 HB2 LYS 16 -6.964 1.737 -3.553 125 HB3 LYS 16 HB3 LYS 16 -8.303 1.710 -4.701 126 HG2 LYS 16 HG2 LYS 16 -7.874 4.331 -3.433 127 HG3 LYS 16 HG3 LYS 16 -6.524 3.787 -4.431 128 HD2 LYS 16 HD2 LYS 16 -9.093 3.265 -5.707 129 HD3 LYS 16 HD3 LYS 16 -8.870 4.979 -5.355 130 HE2 LYS 16 HE2 LYS 16 -7.960 4.231 -7.614 131 HE3 LYS 16 HE3 LYS 16 -6.762 5.016 -6.566 132 HZ1 LYS 16 HZ1 LYS 16 -7.154 2.141 -6.241 133 HZ2 LYS 16 HZ2 LYS 16 -5.734 3.063 -6.101 134 HZ3 LYS 16 HZ3 LYS 16 -6.333 2.646 -7.636 135 H GLU 17 H GLU 17 -8.793 -0.312 -2.307 136 HA GLU 17 HA GLU 17 -11.419 -0.835 -3.591 137 HB2 GLU 17 HB2 GLU 17 -9.636 -2.118 -4.508 138 HB3 GLU 17 HB3 GLU 17 -8.972 -2.467 -2.912 139 HG2 GLU 17 HG2 GLU 17 -10.623 -4.046 -2.422 140 HG3 GLU 17 HG3 GLU 17 -11.753 -3.375 -3.597 141 H ALA 18 H ALA 18 -10.078 -0.416 -0.552 142 HA ALA 18 HA ALA 18 -11.880 -2.310 0.826 143 HB1 ALA 18 HB1 ALA 18 -9.617 -0.518 1.758 144 HB2 ALA 18 HB2 ALA 18 -9.467 -2.228 1.356 145 HB3 ALA 18 HB3 ALA 18 -10.425 -1.731 2.750 146 H PHE 19 H PHE 19 -11.574 0.967 -0.025 147 HA PHE 19 HA PHE 19 -12.435 2.822 1.570 148 HB2 PHE 19 HB2 PHE 19 -14.288 3.387 -0.074 149 HB3 PHE 19 HB3 PHE 19 -12.724 3.029 -0.807 150 HD1 PHE 19 HD1 PHE 19 -12.297 0.756 -1.793 151 HD2 PHE 19 HD2 PHE 19 -16.189 1.988 -0.456 152 HE1 PHE 19 HE1 PHE 19 -13.323 -1.093 -3.082 153 HE2 PHE 19 HE2 PHE 19 -17.215 0.137 -1.747 154 HZ PHE 19 HZ PHE 19 -15.785 -1.402 -3.061 155 HN1 NH2 20 HN1 NH2 20 -14.796 1.450 3.882 156 HN2 NH2 20 HN2 NH2 20 -13.181 1.929 3.670 Start of MODEL 67 1 H1 ACE 1 H1 ACE 1 12.645 -0.982 1.299 2 H2 ACE 1 H2 ACE 1 13.060 0.649 0.765 3 H3 ACE 1 H3 ACE 1 14.016 -0.728 0.215 4 H ASP 2 H ASP 2 13.095 -2.138 -1.339 5 HA ASP 2 HA ASP 2 11.170 -0.879 -3.131 6 HB2 ASP 2 HB2 ASP 2 13.307 -2.590 -3.400 7 HB3 ASP 2 HB3 ASP 2 11.943 -3.703 -3.498 8 H TRP 3 H TRP 3 11.520 -3.405 -0.794 9 HA TRP 3 HA TRP 3 8.920 -4.596 -1.024 10 HB2 TRP 3 HB2 TRP 3 9.672 -5.631 1.130 11 HB3 TRP 3 HB3 TRP 3 10.950 -5.689 -0.094 12 HD1 TRP 3 HD1 TRP 3 9.729 -3.305 2.659 13 HE1 TRP 3 HE1 TRP 3 11.725 -2.064 3.617 14 HE3 TRP 3 HE3 TRP 3 13.458 -5.337 -0.170 15 HZ2 TRP 3 HZ2 TRP 3 14.585 -1.989 3.330 16 HZ3 TRP 3 HZ3 TRP 3 15.818 -4.675 0.211 17 HH2 TRP 3 HH2 TRP 3 16.385 -3.006 1.956 18 H PHE 4 H PHE 4 10.284 -1.799 0.496 19 HA PHE 4 HA PHE 4 8.247 -1.408 2.527 20 HB2 PHE 4 HB2 PHE 4 10.587 -0.619 2.708 21 HB3 PHE 4 HB3 PHE 4 10.347 0.408 1.296 22 HD1 PHE 4 HD1 PHE 4 7.301 0.344 3.037 23 HD2 PHE 4 HD2 PHE 4 11.243 2.032 3.253 24 HE1 PHE 4 HE1 PHE 4 6.442 2.150 4.495 25 HE2 PHE 4 HE2 PHE 4 10.382 3.842 4.714 26 HZ PHE 4 HZ PHE 4 7.981 3.902 5.334 27 H LYS 5 H LYS 5 9.152 0.344 -0.436 28 HA LYS 5 HA LYS 5 6.673 1.813 -0.566 29 HB2 LYS 5 HB2 LYS 5 8.736 2.567 -1.656 30 HB3 LYS 5 HB3 LYS 5 8.795 1.088 -2.617 31 HG2 LYS 5 HG2 LYS 5 6.850 1.696 -3.857 32 HG3 LYS 5 HG3 LYS 5 6.447 2.989 -2.726 33 HD2 LYS 5 HD2 LYS 5 8.834 3.901 -3.403 34 HD3 LYS 5 HD3 LYS 5 8.567 2.916 -4.843 35 HE2 LYS 5 HE2 LYS 5 6.335 4.702 -3.941 36 HE3 LYS 5 HE3 LYS 5 7.720 5.439 -4.772 37 HZ1 LYS 5 HZ1 LYS 5 6.087 3.148 -5.731 38 HZ2 LYS 5 HZ2 LYS 5 7.509 3.694 -6.484 39 HZ3 LYS 5 HZ3 LYS 5 6.145 4.702 -6.410 40 H ALA 6 H ALA 6 7.596 -1.426 -1.133 41 HA ALA 6 HA ALA 6 5.685 -2.044 -3.246 42 HB1 ALA 6 HB1 ALA 6 7.536 -3.421 -3.219 43 HB2 ALA 6 HB2 ALA 6 6.395 -4.409 -2.305 44 HB3 ALA 6 HB3 ALA 6 7.601 -3.445 -1.459 45 H PHE 7 H PHE 7 5.723 -2.275 0.295 46 HA PHE 7 HA PHE 7 3.122 -3.635 0.270 47 HB2 PHE 7 HB2 PHE 7 3.662 -4.248 2.439 48 HB3 PHE 7 HB3 PHE 7 5.273 -4.000 1.780 49 HD1 PHE 7 HD1 PHE 7 2.527 -2.130 3.519 50 HD2 PHE 7 HD2 PHE 7 6.756 -2.562 2.891 51 HE1 PHE 7 HE1 PHE 7 2.959 -0.431 5.272 52 HE2 PHE 7 HE2 PHE 7 7.184 -0.860 4.641 53 HZ PHE 7 HZ PHE 7 5.289 0.206 5.831 54 H TYR 8 H TYR 8 4.497 -0.515 1.222 55 HA TYR 8 HA TYR 8 2.066 0.554 2.327 56 HB2 TYR 8 HB2 TYR 8 4.237 1.470 2.886 57 HB3 TYR 8 HB3 TYR 8 4.601 1.767 1.186 58 HD1 TYR 8 HD1 TYR 8 3.482 3.580 -0.050 59 HD2 TYR 8 HD2 TYR 8 2.730 2.920 4.128 60 HE1 TYR 8 HE1 TYR 8 2.433 5.821 0.116 61 HE2 TYR 8 HE2 TYR 8 1.680 5.161 4.293 62 HH TYR 8 HH TYR 8 0.490 6.766 2.566 63 H ASP 9 H ASP 9 3.383 0.251 -0.915 64 HA ASP 9 HA ASP 9 1.538 2.180 -2.100 65 HB2 ASP 9 HB2 ASP 9 3.836 1.694 -2.930 66 HB3 ASP 9 HB3 ASP 9 3.314 0.059 -3.333 67 H LYS 10 H LYS 10 1.931 -1.377 -2.240 68 HA LYS 10 HA LYS 10 -0.454 -1.888 -3.727 69 HB2 LYS 10 HB2 LYS 10 1.564 -3.369 -3.303 70 HB3 LYS 10 HB3 LYS 10 0.904 -3.672 -1.695 71 HG2 LYS 10 HG2 LYS 10 -1.272 -4.088 -3.370 72 HG3 LYS 10 HG3 LYS 10 0.079 -4.772 -4.276 73 HD2 LYS 10 HD2 LYS 10 0.453 -5.582 -1.595 74 HD3 LYS 10 HD3 LYS 10 -1.258 -5.835 -1.949 75 HE2 LYS 10 HE2 LYS 10 -0.413 -6.920 -4.166 76 HE3 LYS 10 HE3 LYS 10 1.143 -7.042 -3.319 77 HZ1 LYS 10 HZ1 LYS 10 0.259 -8.367 -1.679 78 HZ2 LYS 10 HZ2 LYS 10 -0.616 -8.913 -3.030 79 HZ3 LYS 10 HZ3 LYS 10 -1.329 -7.827 -1.934 80 H VAL 11 H VAL 11 0.200 -1.920 -0.213 81 HA VAL 11 HA VAL 11 -2.389 -2.727 0.647 82 HB VAL 11 HB VAL 11 -0.118 -2.489 1.867 83 HG11 VAL 11 HG11 VAL 11 0.173 -0.386 3.111 84 HG12 VAL 11 HG12 VAL 11 -1.233 0.295 2.293 85 HG13 VAL 11 HG13 VAL 11 0.218 -0.099 1.372 86 HG21 VAL 11 HG21 VAL 11 -2.869 -2.051 2.878 87 HG22 VAL 11 HG22 VAL 11 -1.570 -1.646 4.001 88 HG23 VAL 11 HG23 VAL 11 -1.683 -3.275 3.337 89 H ALA 12 H ALA 12 -1.025 0.540 0.164 90 HA ALA 12 HA ALA 12 -3.295 2.031 0.986 91 HB1 ALA 12 HB1 ALA 12 -2.259 3.753 -0.564 92 HB2 ALA 12 HB2 ALA 12 -1.099 2.507 -1.025 93 HB3 ALA 12 HB3 ALA 12 -1.170 3.073 0.645 94 H GLU 13 H GLU 13 -2.632 0.297 -1.983 95 HA GLU 13 HA GLU 13 -4.773 1.540 -3.488 96 HB2 GLU 13 HB2 GLU 13 -2.815 0.528 -4.558 97 HB3 GLU 13 HB3 GLU 13 -3.201 -1.030 -3.825 98 HG2 GLU 13 HG2 GLU 13 -4.903 -1.455 -5.298 99 HG3 GLU 13 HG3 GLU 13 -5.366 0.243 -5.410 100 H LYS 14 H LYS 14 -4.482 -1.143 -1.267 101 HA LYS 14 HA LYS 14 -7.058 -2.286 -1.970 102 HB2 LYS 14 HB2 LYS 14 -5.180 -3.657 -1.143 103 HB3 LYS 14 HB3 LYS 14 -5.132 -2.702 0.340 104 HG2 LYS 14 HG2 LYS 14 -7.644 -3.385 0.568 105 HG3 LYS 14 HG3 LYS 14 -7.222 -4.665 -0.570 106 HD2 LYS 14 HD2 LYS 14 -6.693 -5.774 1.371 107 HD3 LYS 14 HD3 LYS 14 -5.161 -4.928 1.143 108 HE2 LYS 14 HE2 LYS 14 -7.276 -3.397 2.567 109 HE3 LYS 14 HE3 LYS 14 -6.571 -4.767 3.448 110 HZ1 LYS 14 HZ1 LYS 14 -5.214 -2.407 2.312 111 HZ2 LYS 14 HZ2 LYS 14 -4.360 -3.859 2.533 112 HZ3 LYS 14 HZ3 LYS 14 -5.067 -3.073 3.865 113 H PHE 15 H PHE 15 -5.685 0.035 0.247 114 HA PHE 15 HA PHE 15 -8.023 0.157 1.967 115 HB2 PHE 15 HB2 PHE 15 -6.029 0.829 3.002 116 HB3 PHE 15 HB3 PHE 15 -5.462 1.675 1.564 117 HD1 PHE 15 HD1 PHE 15 -7.917 1.820 4.359 118 HD2 PHE 15 HD2 PHE 15 -5.963 3.975 1.198 119 HE1 PHE 15 HE1 PHE 15 -8.841 3.948 5.239 120 HE2 PHE 15 HE2 PHE 15 -6.886 6.101 2.077 121 HZ PHE 15 HZ PHE 15 -8.325 6.088 4.097 122 H LYS 16 H LYS 16 -6.913 1.673 -0.967 123 HA LYS 16 HA LYS 16 -8.895 3.813 -0.904 124 HB2 LYS 16 HB2 LYS 16 -6.672 3.970 -2.010 125 HB3 LYS 16 HB3 LYS 16 -7.162 2.705 -3.137 126 HG2 LYS 16 HG2 LYS 16 -8.410 4.134 -4.377 127 HG3 LYS 16 HG3 LYS 16 -9.094 4.909 -2.947 128 HD2 LYS 16 HD2 LYS 16 -6.223 5.450 -3.422 129 HD3 LYS 16 HD3 LYS 16 -7.328 6.133 -4.616 130 HE2 LYS 16 HE2 LYS 16 -7.754 6.467 -1.631 131 HE3 LYS 16 HE3 LYS 16 -6.861 7.643 -2.616 132 HZ1 LYS 16 HZ1 LYS 16 -9.104 8.331 -2.676 133 HZ2 LYS 16 HZ2 LYS 16 -9.671 6.752 -2.948 134 HZ3 LYS 16 HZ3 LYS 16 -8.823 7.576 -4.169 135 H GLU 17 H GLU 17 -8.694 0.523 -2.072 136 HA GLU 17 HA GLU 17 -11.221 0.820 -3.600 137 HB2 GLU 17 HB2 GLU 17 -8.973 -1.155 -3.447 138 HB3 GLU 17 HB3 GLU 17 -10.523 -1.656 -4.123 139 HG2 GLU 17 HG2 GLU 17 -8.836 0.679 -5.069 140 HG3 GLU 17 HG3 GLU 17 -9.062 -0.851 -5.916 141 H ALA 18 H ALA 18 -9.907 -0.438 -0.671 142 HA ALA 18 HA ALA 18 -12.185 -2.197 -0.085 143 HB1 ALA 18 HB1 ALA 18 -9.776 -1.315 1.545 144 HB2 ALA 18 HB2 ALA 18 -9.813 -2.731 0.493 145 HB3 ALA 18 HB3 ALA 18 -10.835 -2.671 1.929 146 H PHE 19 H PHE 19 -11.183 1.051 0.388 147 HA PHE 19 HA PHE 19 -13.634 1.684 1.863 148 HB2 PHE 19 HB2 PHE 19 -10.942 1.464 3.026 149 HB3 PHE 19 HB3 PHE 19 -11.806 2.945 3.442 150 HD1 PHE 19 HD1 PHE 19 -14.284 2.674 4.215 151 HD2 PHE 19 HD2 PHE 19 -11.414 -0.522 4.191 152 HE1 PHE 19 HE1 PHE 19 -15.676 1.411 5.833 153 HE2 PHE 19 HE2 PHE 19 -12.808 -1.786 5.807 154 HZ PHE 19 HZ PHE 19 -14.940 -0.819 6.627 155 HN1 NH2 20 HN1 NH2 20 -12.921 4.335 -0.540 156 HN2 NH2 20 HN2 NH2 20 -13.620 2.789 -0.459 Start of MODEL 68 1 H1 ACE 1 H1 ACE 1 12.965 -0.673 1.334 2 H2 ACE 1 H2 ACE 1 14.193 -0.233 0.144 3 H3 ACE 1 H3 ACE 1 13.770 -1.927 0.389 4 H ASP 2 H ASP 2 13.141 -2.229 -1.779 5 HA ASP 2 HA ASP 2 11.094 -0.572 -3.011 6 HB2 ASP 2 HB2 ASP 2 12.576 -3.123 -3.624 7 HB3 ASP 2 HB3 ASP 2 11.178 -2.663 -4.596 8 H TRP 3 H TRP 3 11.483 -3.435 -1.114 9 HA TRP 3 HA TRP 3 8.857 -4.524 -1.347 10 HB2 TRP 3 HB2 TRP 3 9.640 -5.756 0.712 11 HB3 TRP 3 HB3 TRP 3 10.827 -5.787 -0.602 12 HD1 TRP 3 HD1 TRP 3 9.950 -3.447 2.321 13 HE1 TRP 3 HE1 TRP 3 12.099 -2.480 3.260 14 HE3 TRP 3 HE3 TRP 3 13.354 -5.776 -0.684 15 HZ2 TRP 3 HZ2 TRP 3 14.935 -2.722 2.906 16 HZ3 TRP 3 HZ3 TRP 3 15.781 -5.408 -0.338 17 HH2 TRP 3 HH2 TRP 3 16.576 -3.885 1.452 18 H PHE 4 H PHE 4 10.293 -1.904 0.424 19 HA PHE 4 HA PHE 4 8.238 -1.697 2.476 20 HB2 PHE 4 HB2 PHE 4 10.631 -0.987 2.722 21 HB3 PHE 4 HB3 PHE 4 10.348 0.263 1.512 22 HD1 PHE 4 HD1 PHE 4 9.518 -0.880 4.930 23 HD2 PHE 4 HD2 PHE 4 9.082 2.257 2.030 24 HE1 PHE 4 HE1 PHE 4 8.643 0.629 6.694 25 HE2 PHE 4 HE2 PHE 4 8.207 3.766 3.791 26 HZ PHE 4 HZ PHE 4 7.987 2.952 6.124 27 H LYS 5 H LYS 5 9.268 0.331 -0.257 28 HA LYS 5 HA LYS 5 6.891 1.926 -0.345 29 HB2 LYS 5 HB2 LYS 5 8.822 1.099 -2.543 30 HB3 LYS 5 HB3 LYS 5 7.757 2.505 -2.581 31 HG2 LYS 5 HG2 LYS 5 8.923 3.305 -0.470 32 HG3 LYS 5 HG3 LYS 5 10.105 2.023 -0.736 33 HD2 LYS 5 HD2 LYS 5 10.831 4.209 -1.694 34 HD3 LYS 5 HD3 LYS 5 10.678 2.948 -2.918 35 HE2 LYS 5 HE2 LYS 5 8.841 3.939 -3.906 36 HE3 LYS 5 HE3 LYS 5 8.257 4.618 -2.373 37 HZ1 LYS 5 HZ1 LYS 5 9.177 6.501 -3.168 38 HZ2 LYS 5 HZ2 LYS 5 10.212 5.684 -4.240 39 HZ3 LYS 5 HZ3 LYS 5 10.622 5.826 -2.597 40 H ALA 6 H ALA 6 7.661 -1.329 -1.156 41 HA ALA 6 HA ALA 6 5.572 -1.716 -3.160 42 HB1 ALA 6 HB1 ALA 6 7.497 -3.387 -1.592 43 HB2 ALA 6 HB2 ALA 6 7.464 -3.094 -3.327 44 HB3 ALA 6 HB3 ALA 6 6.264 -4.155 -2.586 45 H PHE 7 H PHE 7 5.886 -1.998 0.319 46 HA PHE 7 HA PHE 7 3.422 -3.503 0.682 47 HB2 PHE 7 HB2 PHE 7 5.410 -2.061 2.424 48 HB3 PHE 7 HB3 PHE 7 3.946 -2.762 3.107 49 HD1 PHE 7 HD1 PHE 7 5.268 -4.455 0.187 50 HD2 PHE 7 HD2 PHE 7 5.530 -4.213 4.470 51 HE1 PHE 7 HE1 PHE 7 6.356 -6.677 0.248 52 HE2 PHE 7 HE2 PHE 7 6.618 -6.438 4.526 53 HZ PHE 7 HZ PHE 7 7.033 -7.669 2.415 54 H TYR 8 H TYR 8 4.478 -0.195 1.456 55 HA TYR 8 HA TYR 8 1.978 0.864 2.249 56 HB2 TYR 8 HB2 TYR 8 4.579 1.682 1.993 57 HB3 TYR 8 HB3 TYR 8 3.789 2.612 0.721 58 HD1 TYR 8 HD1 TYR 8 1.155 3.189 1.751 59 HD2 TYR 8 HD2 TYR 8 4.909 3.080 3.834 60 HE1 TYR 8 HE1 TYR 8 0.261 4.764 3.444 61 HE2 TYR 8 HE2 TYR 8 4.014 4.654 5.530 62 HH TYR 8 HH TYR 8 0.857 6.176 5.132 63 H ASP 9 H ASP 9 3.337 0.238 -0.920 64 HA ASP 9 HA ASP 9 1.507 1.863 -2.444 65 HB2 ASP 9 HB2 ASP 9 3.567 1.232 -3.431 66 HB3 ASP 9 HB3 ASP 9 3.361 -0.458 -2.971 67 H LYS 10 H LYS 10 1.679 -1.692 -1.984 68 HA LYS 10 HA LYS 10 -0.794 -2.316 -3.226 69 HB2 LYS 10 HB2 LYS 10 0.781 -3.619 -0.995 70 HB3 LYS 10 HB3 LYS 10 -0.561 -4.402 -1.830 71 HG2 LYS 10 HG2 LYS 10 0.963 -3.485 -3.927 72 HG3 LYS 10 HG3 LYS 10 2.193 -3.937 -2.745 73 HD2 LYS 10 HD2 LYS 10 -0.057 -5.701 -3.755 74 HD3 LYS 10 HD3 LYS 10 1.653 -5.865 -4.148 75 HE2 LYS 10 HE2 LYS 10 2.043 -6.091 -1.601 76 HE3 LYS 10 HE3 LYS 10 0.293 -6.366 -1.493 77 HZ1 LYS 10 HZ1 LYS 10 1.735 -8.405 -1.895 78 HZ2 LYS 10 HZ2 LYS 10 1.982 -7.794 -3.459 79 HZ3 LYS 10 HZ3 LYS 10 0.415 -8.189 -2.937 80 H VAL 11 H VAL 11 -0.131 -1.945 0.292 81 HA VAL 11 HA VAL 11 -2.733 -2.321 1.254 82 HB VAL 11 HB VAL 11 -1.919 -0.739 3.102 83 HG11 VAL 11 HG11 VAL 11 -0.847 -2.520 4.016 84 HG12 VAL 11 HG12 VAL 11 0.290 -2.645 2.675 85 HG13 VAL 11 HG13 VAL 11 -1.321 -3.347 2.534 86 HG21 VAL 11 HG21 VAL 11 -0.305 0.709 2.439 87 HG22 VAL 11 HG22 VAL 11 0.079 -0.241 1.004 88 HG23 VAL 11 HG23 VAL 11 0.795 -0.662 2.558 89 H ALA 12 H ALA 12 -1.274 0.862 0.432 90 HA ALA 12 HA ALA 12 -3.577 2.428 0.858 91 HB1 ALA 12 HB1 ALA 12 -2.368 4.083 -0.282 92 HB2 ALA 12 HB2 ALA 12 -1.633 2.910 -1.375 93 HB3 ALA 12 HB3 ALA 12 -1.109 2.995 0.305 94 H GLU 13 H GLU 13 -2.795 0.297 -1.803 95 HA GLU 13 HA GLU 13 -4.806 1.376 -3.595 96 HB2 GLU 13 HB2 GLU 13 -2.860 0.211 -4.461 97 HB3 GLU 13 HB3 GLU 13 -3.213 -1.199 -3.463 98 HG2 GLU 13 HG2 GLU 13 -4.107 -1.888 -5.492 99 HG3 GLU 13 HG3 GLU 13 -5.524 -1.135 -4.756 100 H LYS 14 H LYS 14 -4.639 -1.034 -1.077 101 HA LYS 14 HA LYS 14 -7.235 -2.203 -1.711 102 HB2 LYS 14 HB2 LYS 14 -5.227 -2.475 0.529 103 HB3 LYS 14 HB3 LYS 14 -6.733 -3.389 0.486 104 HG2 LYS 14 HG2 LYS 14 -5.596 -3.679 -2.076 105 HG3 LYS 14 HG3 LYS 14 -4.268 -3.896 -0.936 106 HD2 LYS 14 HD2 LYS 14 -6.847 -5.244 -0.289 107 HD3 LYS 14 HD3 LYS 14 -5.896 -5.920 -1.613 108 HE2 LYS 14 HE2 LYS 14 -4.106 -5.314 0.548 109 HE3 LYS 14 HE3 LYS 14 -5.458 -6.272 1.182 110 HZ1 LYS 14 HZ1 LYS 14 -5.157 -7.891 -0.507 111 HZ2 LYS 14 HZ2 LYS 14 -3.622 -7.611 0.166 112 HZ3 LYS 14 HZ3 LYS 14 -4.032 -6.931 -1.337 113 H PHE 15 H PHE 15 -5.947 0.372 0.209 114 HA PHE 15 HA PHE 15 -8.327 0.543 1.895 115 HB2 PHE 15 HB2 PHE 15 -5.861 1.140 2.449 116 HB3 PHE 15 HB3 PHE 15 -6.189 2.634 1.571 117 HD1 PHE 15 HD1 PHE 15 -7.059 0.607 4.529 118 HD2 PHE 15 HD2 PHE 15 -7.719 4.303 2.442 119 HE1 PHE 15 HE1 PHE 15 -8.201 1.530 6.526 120 HE2 PHE 15 HE2 PHE 15 -8.861 5.228 4.440 121 HZ PHE 15 HZ PHE 15 -9.103 3.840 6.482 122 H LYS 16 H LYS 16 -7.109 1.867 -1.067 123 HA LYS 16 HA LYS 16 -9.082 4.029 -1.136 124 HB2 LYS 16 HB2 LYS 16 -6.840 4.280 -2.116 125 HB3 LYS 16 HB3 LYS 16 -7.139 2.898 -3.171 126 HG2 LYS 16 HG2 LYS 16 -8.274 4.163 -4.653 127 HG3 LYS 16 HG3 LYS 16 -9.259 4.886 -3.379 128 HD2 LYS 16 HD2 LYS 16 -6.453 5.727 -4.163 129 HD3 LYS 16 HD3 LYS 16 -7.937 6.628 -4.478 130 HE2 LYS 16 HE2 LYS 16 -7.673 5.911 -1.650 131 HE3 LYS 16 HE3 LYS 16 -6.333 6.925 -2.221 132 HZ1 LYS 16 HZ1 LYS 16 -9.204 7.504 -2.159 133 HZ2 LYS 16 HZ2 LYS 16 -8.300 8.132 -3.454 134 HZ3 LYS 16 HZ3 LYS 16 -7.889 8.531 -1.856 135 H GLU 17 H GLU 17 -8.723 0.743 -2.242 136 HA GLU 17 HA GLU 17 -11.182 0.968 -3.873 137 HB2 GLU 17 HB2 GLU 17 -8.859 -0.909 -3.693 138 HB3 GLU 17 HB3 GLU 17 -10.359 -1.453 -4.446 139 HG2 GLU 17 HG2 GLU 17 -8.957 1.111 -5.234 140 HG3 GLU 17 HG3 GLU 17 -8.669 -0.430 -6.045 141 H ALA 18 H ALA 18 -9.743 -1.016 -1.326 142 HA ALA 18 HA ALA 18 -12.291 -2.338 -0.753 143 HB1 ALA 18 HB1 ALA 18 -9.569 -2.888 -0.540 144 HB2 ALA 18 HB2 ALA 18 -10.871 -3.874 0.124 145 HB3 ALA 18 HB3 ALA 18 -10.083 -2.658 1.131 146 H PHE 19 H PHE 19 -10.573 0.467 0.217 147 HA PHE 19 HA PHE 19 -10.717 1.819 2.202 148 HB2 PHE 19 HB2 PHE 19 -13.075 2.676 2.271 149 HB3 PHE 19 HB3 PHE 19 -12.413 2.590 0.639 150 HD1 PHE 19 HD1 PHE 19 -14.754 1.055 3.040 151 HD2 PHE 19 HD2 PHE 19 -13.208 0.950 -0.962 152 HE1 PHE 19 HE1 PHE 19 -16.609 -0.443 2.366 153 HE2 PHE 19 HE2 PHE 19 -15.062 -0.549 -1.640 154 HZ PHE 19 HZ PHE 19 -16.762 -1.247 0.024 155 HN1 NH2 20 HN1 NH2 20 -11.535 -1.149 4.424 156 HN2 NH2 20 HN2 NH2 20 -10.587 -0.993 3.025 Start of MODEL 69 1 H1 ACE 1 H1 ACE 1 12.637 -1.784 1.542 2 H2 ACE 1 H2 ACE 1 13.907 -0.921 0.671 3 H3 ACE 1 H3 ACE 1 13.734 -2.666 0.478 4 H ASP 2 H ASP 2 13.188 -2.832 -1.680 5 HA ASP 2 HA ASP 2 11.439 -1.030 -3.058 6 HB2 ASP 2 HB2 ASP 2 12.473 -3.843 -3.474 7 HB3 ASP 2 HB3 ASP 2 11.341 -3.113 -4.613 8 H TRP 3 H TRP 3 11.212 -3.954 -1.202 9 HA TRP 3 HA TRP 3 8.438 -4.536 -1.596 10 HB2 TRP 3 HB2 TRP 3 8.905 -6.255 -0.038 11 HB3 TRP 3 HB3 TRP 3 10.494 -5.939 -0.745 12 HD1 TRP 3 HD1 TRP 3 11.298 -3.347 0.655 13 HE1 TRP 3 HE1 TRP 3 11.730 -3.208 3.150 14 HE3 TRP 3 HE3 TRP 3 8.847 -7.552 2.190 15 HZ2 TRP 3 HZ2 TRP 3 11.190 -4.721 5.537 16 HZ3 TRP 3 HZ3 TRP 3 8.838 -8.188 4.587 17 HH2 TRP 3 HH2 TRP 3 10.007 -6.778 6.260 18 H PHE 4 H PHE 4 10.112 -2.150 0.217 19 HA PHE 4 HA PHE 4 8.136 -1.844 2.343 20 HB2 PHE 4 HB2 PHE 4 10.793 -1.257 1.971 21 HB3 PHE 4 HB3 PHE 4 10.039 0.321 1.751 22 HD1 PHE 4 HD1 PHE 4 7.779 0.316 3.546 23 HD2 PHE 4 HD2 PHE 4 11.694 -1.353 4.115 24 HE1 PHE 4 HE1 PHE 4 7.515 0.536 6.002 25 HE2 PHE 4 HE2 PHE 4 11.432 -1.133 6.571 26 HZ PHE 4 HZ PHE 4 9.344 -0.188 7.514 27 H LYS 5 H LYS 5 9.390 0.344 -0.158 28 HA LYS 5 HA LYS 5 7.129 2.093 -0.168 29 HB2 LYS 5 HB2 LYS 5 8.057 2.665 -2.453 30 HB3 LYS 5 HB3 LYS 5 9.286 2.659 -1.187 31 HG2 LYS 5 HG2 LYS 5 10.306 0.764 -1.994 32 HG3 LYS 5 HG3 LYS 5 8.794 0.078 -2.589 33 HD2 LYS 5 HD2 LYS 5 9.851 0.646 -4.586 34 HD3 LYS 5 HD3 LYS 5 8.878 2.086 -4.285 35 HE2 LYS 5 HE2 LYS 5 10.766 3.332 -4.272 36 HE3 LYS 5 HE3 LYS 5 11.360 2.398 -2.884 37 HZ1 LYS 5 HZ1 LYS 5 12.572 2.318 -5.218 38 HZ2 LYS 5 HZ2 LYS 5 11.414 1.112 -5.509 39 HZ3 LYS 5 HZ3 LYS 5 12.494 0.959 -4.208 40 H ALA 6 H ALA 6 7.721 -1.114 -1.311 41 HA ALA 6 HA ALA 6 5.594 -1.196 -3.307 42 HB1 ALA 6 HB1 ALA 6 6.167 -3.707 -2.988 43 HB2 ALA 6 HB2 ALA 6 7.436 -3.106 -1.926 44 HB3 ALA 6 HB3 ALA 6 7.420 -2.639 -3.625 45 H PHE 7 H PHE 7 5.856 -1.570 0.120 46 HA PHE 7 HA PHE 7 3.376 -3.105 0.387 47 HB2 PHE 7 HB2 PHE 7 5.567 -2.057 2.118 48 HB3 PHE 7 HB3 PHE 7 4.033 -2.482 2.878 49 HD1 PHE 7 HD1 PHE 7 4.985 -4.224 -0.177 50 HD2 PHE 7 HD2 PHE 7 5.203 -4.319 4.112 51 HE1 PHE 7 HE1 PHE 7 5.616 -6.616 -0.264 52 HE2 PHE 7 HE2 PHE 7 5.835 -6.716 4.024 53 HZ PHE 7 HZ PHE 7 6.038 -7.866 1.836 54 H TYR 8 H TYR 8 4.553 0.035 1.623 55 HA TYR 8 HA TYR 8 2.074 1.041 2.501 56 HB2 TYR 8 HB2 TYR 8 4.535 1.910 2.653 57 HB3 TYR 8 HB3 TYR 8 4.148 2.750 1.154 58 HD1 TYR 8 HD1 TYR 8 1.794 2.042 3.962 59 HD2 TYR 8 HD2 TYR 8 4.123 5.014 1.910 60 HE1 TYR 8 HE1 TYR 8 0.660 3.822 5.253 61 HE2 TYR 8 HE2 TYR 8 2.988 6.797 3.206 62 HH TYR 8 HH TYR 8 0.245 6.093 5.279 63 H ASP 9 H ASP 9 3.414 0.794 -0.748 64 HA ASP 9 HA ASP 9 1.423 2.509 -1.995 65 HB2 ASP 9 HB2 ASP 9 3.497 2.267 -3.122 66 HB3 ASP 9 HB3 ASP 9 3.510 0.519 -2.893 67 H LYS 10 H LYS 10 1.957 -1.009 -1.758 68 HA LYS 10 HA LYS 10 -0.301 -1.925 -3.175 69 HB2 LYS 10 HB2 LYS 10 1.364 -3.470 -2.509 70 HB3 LYS 10 HB3 LYS 10 1.323 -2.918 -0.835 71 HG2 LYS 10 HG2 LYS 10 -0.252 -4.439 -0.321 72 HG3 LYS 10 HG3 LYS 10 -1.295 -3.850 -1.615 73 HD2 LYS 10 HD2 LYS 10 -0.592 -6.289 -1.807 74 HD3 LYS 10 HD3 LYS 10 -0.263 -5.294 -3.227 75 HE2 LYS 10 HE2 LYS 10 2.029 -5.354 -2.906 76 HE3 LYS 10 HE3 LYS 10 1.879 -5.474 -1.140 77 HZ1 LYS 10 HZ1 LYS 10 0.879 -7.619 -2.906 78 HZ2 LYS 10 HZ2 LYS 10 1.273 -7.700 -1.256 79 HZ3 LYS 10 HZ3 LYS 10 2.504 -7.587 -2.423 80 H VAL 11 H VAL 11 -0.038 -1.526 0.387 81 HA VAL 11 HA VAL 11 -2.692 -2.018 1.101 82 HB VAL 11 HB VAL 11 -2.156 -0.501 3.031 83 HG11 VAL 11 HG11 VAL 11 -0.954 -2.219 3.863 84 HG12 VAL 11 HG12 VAL 11 0.408 -1.842 2.808 85 HG13 VAL 11 HG13 VAL 11 -0.892 -2.883 2.229 86 HG21 VAL 11 HG21 VAL 11 -0.945 1.284 2.083 87 HG22 VAL 11 HG22 VAL 11 0.106 0.203 1.169 88 HG23 VAL 11 HG23 VAL 11 0.304 0.355 2.915 89 H ALA 12 H ALA 12 -1.296 1.135 0.101 90 HA ALA 12 HA ALA 12 -3.567 2.752 0.381 91 HB1 ALA 12 HB1 ALA 12 -2.013 4.136 -0.457 92 HB2 ALA 12 HB2 ALA 12 -2.259 3.413 -2.046 93 HB3 ALA 12 HB3 ALA 12 -1.039 2.754 -0.957 94 H GLU 13 H GLU 13 -2.816 0.387 -2.131 95 HA GLU 13 HA GLU 13 -5.046 1.127 -3.833 96 HB2 GLU 13 HB2 GLU 13 -3.351 -1.378 -3.597 97 HB3 GLU 13 HB3 GLU 13 -4.453 -1.038 -4.930 98 HG2 GLU 13 HG2 GLU 13 -3.131 0.691 -5.765 99 HG3 GLU 13 HG3 GLU 13 -2.351 0.981 -4.209 100 H LYS 14 H LYS 14 -4.553 -0.901 -1.048 101 HA LYS 14 HA LYS 14 -7.080 -2.320 -1.375 102 HB2 LYS 14 HB2 LYS 14 -4.985 -3.342 -0.463 103 HB3 LYS 14 HB3 LYS 14 -5.095 -2.244 0.913 104 HG2 LYS 14 HG2 LYS 14 -6.392 -3.787 1.919 105 HG3 LYS 14 HG3 LYS 14 -7.638 -3.400 0.731 106 HD2 LYS 14 HD2 LYS 14 -7.419 -5.668 0.334 107 HD3 LYS 14 HD3 LYS 14 -6.208 -5.051 -0.789 108 HE2 LYS 14 HE2 LYS 14 -4.891 -6.600 0.321 109 HE3 LYS 14 HE3 LYS 14 -4.678 -5.238 1.438 110 HZ1 LYS 14 HZ1 LYS 14 -7.099 -6.810 1.778 111 HZ2 LYS 14 HZ2 LYS 14 -6.074 -6.127 2.950 112 HZ3 LYS 14 HZ3 LYS 14 -5.654 -7.593 2.198 113 H PHE 15 H PHE 15 -5.945 0.582 0.102 114 HA PHE 15 HA PHE 15 -8.200 0.671 1.976 115 HB2 PHE 15 HB2 PHE 15 -5.751 1.542 2.279 116 HB3 PHE 15 HB3 PHE 15 -6.328 2.937 1.365 117 HD1 PHE 15 HD1 PHE 15 -8.178 4.337 2.238 118 HD2 PHE 15 HD2 PHE 15 -6.500 1.117 4.534 119 HE1 PHE 15 HE1 PHE 15 -9.261 5.230 4.282 120 HE2 PHE 15 HE2 PHE 15 -7.583 2.011 6.578 121 HZ PHE 15 HZ PHE 15 -8.964 4.067 6.452 122 H LYS 16 H LYS 16 -7.251 1.857 -1.144 123 HA LYS 16 HA LYS 16 -9.495 3.759 -1.279 124 HB2 LYS 16 HB2 LYS 16 -7.245 4.199 -2.267 125 HB3 LYS 16 HB3 LYS 16 -7.503 2.845 -3.368 126 HG2 LYS 16 HG2 LYS 16 -9.521 3.966 -4.262 127 HG3 LYS 16 HG3 LYS 16 -9.228 5.331 -3.183 128 HD2 LYS 16 HD2 LYS 16 -7.301 5.995 -4.329 129 HD3 LYS 16 HD3 LYS 16 -7.061 4.402 -5.047 130 HE2 LYS 16 HE2 LYS 16 -9.300 6.338 -5.751 131 HE3 LYS 16 HE3 LYS 16 -7.891 5.958 -6.761 132 HZ1 LYS 16 HZ1 LYS 16 -10.235 4.346 -6.189 133 HZ2 LYS 16 HZ2 LYS 16 -8.756 3.512 -6.134 134 HZ3 LYS 16 HZ3 LYS 16 -9.218 4.334 -7.546 135 H GLU 17 H GLU 17 -8.723 0.483 -2.133 136 HA GLU 17 HA GLU 17 -11.127 0.294 -3.847 137 HB2 GLU 17 HB2 GLU 17 -8.770 -1.531 -3.349 138 HB3 GLU 17 HB3 GLU 17 -10.103 -1.924 -4.437 139 HG2 GLU 17 HG2 GLU 17 -9.533 -0.248 -5.961 140 HG3 GLU 17 HG3 GLU 17 -8.648 0.684 -4.755 141 H ALA 18 H ALA 18 -9.607 -1.216 -1.028 142 HA ALA 18 HA ALA 18 -12.014 -2.787 -0.443 143 HB1 ALA 18 HB1 ALA 18 -10.524 -4.012 0.782 144 HB2 ALA 18 HB2 ALA 18 -9.841 -2.571 1.535 145 HB3 ALA 18 HB3 ALA 18 -9.302 -3.066 -0.068 146 H PHE 19 H PHE 19 -10.672 0.278 0.292 147 HA PHE 19 HA PHE 19 -11.064 1.812 2.089 148 HB2 PHE 19 HB2 PHE 19 -13.452 2.491 1.941 149 HB3 PHE 19 HB3 PHE 19 -12.731 2.225 0.355 150 HD1 PHE 19 HD1 PHE 19 -13.224 0.134 -0.905 151 HD2 PHE 19 HD2 PHE 19 -15.235 1.106 2.758 152 HE1 PHE 19 HE1 PHE 19 -14.985 -1.533 -1.431 153 HE2 PHE 19 HE2 PHE 19 -16.999 -0.553 2.233 154 HZ PHE 19 HZ PHE 19 -16.871 -1.873 0.138 155 HN1 NH2 20 HN1 NH2 20 -11.513 -0.449 4.901 156 HN2 NH2 20 HN2 NH2 20 -10.346 -0.018 3.747 Start of MODEL 70 1 H1 ACE 1 H1 ACE 1 13.784 -0.841 1.141 2 H2 ACE 1 H2 ACE 1 13.697 -2.596 0.985 3 H3 ACE 1 H3 ACE 1 12.553 -1.746 2.024 4 H ASP 2 H ASP 2 13.104 -2.928 -1.116 5 HA ASP 2 HA ASP 2 11.380 -1.219 -2.627 6 HB2 ASP 2 HB2 ASP 2 12.820 -2.738 -3.801 7 HB3 ASP 2 HB3 ASP 2 12.308 -4.102 -2.808 8 H TRP 3 H TRP 3 11.038 -4.023 -0.566 9 HA TRP 3 HA TRP 3 8.253 -4.526 -0.902 10 HB2 TRP 3 HB2 TRP 3 8.617 -6.031 0.897 11 HB3 TRP 3 HB3 TRP 3 10.238 -5.872 0.207 12 HD1 TRP 3 HD1 TRP 3 11.076 -3.132 1.215 13 HE1 TRP 3 HE1 TRP 3 11.415 -2.587 3.667 14 HE3 TRP 3 HE3 TRP 3 8.461 -6.973 3.300 15 HZ2 TRP 3 HZ2 TRP 3 10.757 -3.692 6.248 16 HZ3 TRP 3 HZ3 TRP 3 8.350 -7.219 5.765 17 HH2 TRP 3 HH2 TRP 3 9.494 -5.586 7.240 18 H PHE 4 H PHE 4 9.962 -1.961 0.536 19 HA PHE 4 HA PHE 4 8.057 -1.275 2.636 20 HB2 PHE 4 HB2 PHE 4 10.623 -0.932 2.501 21 HB3 PHE 4 HB3 PHE 4 10.241 0.438 1.461 22 HD1 PHE 4 HD1 PHE 4 9.239 -1.039 4.763 23 HD2 PHE 4 HD2 PHE 4 9.875 2.521 2.443 24 HE1 PHE 4 HE1 PHE 4 8.780 0.349 6.767 25 HE2 PHE 4 HE2 PHE 4 9.414 3.908 4.447 26 HZ PHE 4 HZ PHE 4 8.868 2.822 6.609 27 H LYS 5 H LYS 5 9.251 0.358 -0.286 28 HA LYS 5 HA LYS 5 6.963 2.141 -0.389 29 HB2 LYS 5 HB2 LYS 5 9.520 1.948 -1.489 30 HB3 LYS 5 HB3 LYS 5 8.441 1.717 -2.865 31 HG2 LYS 5 HG2 LYS 5 7.176 3.784 -1.756 32 HG3 LYS 5 HG3 LYS 5 8.784 4.107 -1.107 33 HD2 LYS 5 HD2 LYS 5 8.656 5.274 -3.197 34 HD3 LYS 5 HD3 LYS 5 9.663 3.852 -3.481 35 HE2 LYS 5 HE2 LYS 5 8.221 3.122 -5.066 36 HE3 LYS 5 HE3 LYS 5 6.887 3.160 -3.897 37 HZ1 LYS 5 HZ1 LYS 5 6.298 5.254 -4.479 38 HZ2 LYS 5 HZ2 LYS 5 6.988 4.802 -5.964 39 HZ3 LYS 5 HZ3 LYS 5 7.882 5.727 -4.854 40 H ALA 6 H ALA 6 7.615 -1.113 -1.184 41 HA ALA 6 HA ALA 6 5.776 -1.372 -3.435 42 HB1 ALA 6 HB1 ALA 6 6.222 -3.843 -2.842 43 HB2 ALA 6 HB2 ALA 6 7.333 -3.193 -1.640 44 HB3 ALA 6 HB3 ALA 6 7.597 -2.858 -3.349 45 H PHE 7 H PHE 7 5.655 -2.027 0.055 46 HA PHE 7 HA PHE 7 2.954 -3.112 -0.150 47 HB2 PHE 7 HB2 PHE 7 3.328 -3.816 2.034 48 HB3 PHE 7 HB3 PHE 7 4.989 -3.663 1.471 49 HD1 PHE 7 HD1 PHE 7 6.329 -1.628 2.080 50 HD2 PHE 7 HD2 PHE 7 2.436 -2.359 3.720 51 HE1 PHE 7 HE1 PHE 7 6.780 0.021 3.869 52 HE2 PHE 7 HE2 PHE 7 2.882 -0.703 5.510 53 HZ PHE 7 HZ PHE 7 5.052 0.490 5.585 54 H TYR 8 H TYR 8 4.488 -0.093 0.763 55 HA TYR 8 HA TYR 8 2.195 1.138 1.963 56 HB2 TYR 8 HB2 TYR 8 4.472 1.945 2.270 57 HB3 TYR 8 HB3 TYR 8 4.657 2.188 0.534 58 HD1 TYR 8 HD1 TYR 8 1.397 2.975 1.929 59 HD2 TYR 8 HD2 TYR 8 5.301 4.560 1.093 60 HE1 TYR 8 HE1 TYR 8 0.510 5.282 2.153 61 HE2 TYR 8 HE2 TYR 8 4.416 6.863 1.317 62 HH TYR 8 HH TYR 8 2.506 7.992 2.457 63 H ASP 9 H ASP 9 3.342 0.815 -1.372 64 HA ASP 9 HA ASP 9 1.351 2.652 -2.453 65 HB2 ASP 9 HB2 ASP 9 3.447 0.775 -3.466 66 HB3 ASP 9 HB3 ASP 9 2.248 1.408 -4.594 67 H LYS 10 H LYS 10 1.865 -0.875 -2.698 68 HA LYS 10 HA LYS 10 -0.593 -1.481 -3.982 69 HB2 LYS 10 HB2 LYS 10 1.655 -2.805 -2.729 70 HB3 LYS 10 HB3 LYS 10 0.149 -3.671 -2.415 71 HG2 LYS 10 HG2 LYS 10 0.545 -4.582 -4.474 72 HG3 LYS 10 HG3 LYS 10 -0.164 -3.073 -5.050 73 HD2 LYS 10 HD2 LYS 10 2.784 -3.227 -4.458 74 HD3 LYS 10 HD3 LYS 10 2.156 -3.805 -6.002 75 HE2 LYS 10 HE2 LYS 10 1.519 -1.043 -4.920 76 HE3 LYS 10 HE3 LYS 10 2.888 -1.364 -6.003 77 HZ1 LYS 10 HZ1 LYS 10 1.210 -2.575 -7.440 78 HZ2 LYS 10 HZ2 LYS 10 1.101 -0.880 -7.423 79 HZ3 LYS 10 HZ3 LYS 10 0.006 -1.814 -6.520 80 H VAL 11 H VAL 11 0.233 -1.477 -0.473 81 HA VAL 11 HA VAL 11 -2.294 -2.413 0.439 82 HB VAL 11 HB VAL 11 -0.042 -1.982 1.653 83 HG11 VAL 11 HG11 VAL 11 0.042 0.186 2.857 84 HG12 VAL 11 HG12 VAL 11 -1.359 0.730 1.941 85 HG13 VAL 11 HG13 VAL 11 0.159 0.397 1.110 86 HG21 VAL 11 HG21 VAL 11 -2.819 -1.690 2.659 87 HG22 VAL 11 HG22 VAL 11 -1.536 -1.204 3.767 88 HG23 VAL 11 HG23 VAL 11 -1.569 -2.845 3.122 89 H ALA 12 H ALA 12 -1.111 0.903 -0.175 90 HA ALA 12 HA ALA 12 -3.413 2.359 0.558 91 HB1 ALA 12 HB1 ALA 12 -1.530 3.610 -0.009 92 HB2 ALA 12 HB2 ALA 12 -2.543 3.834 -1.436 93 HB3 ALA 12 HB3 ALA 12 -1.226 2.661 -1.465 94 H GLU 13 H GLU 13 -2.794 0.341 -2.241 95 HA GLU 13 HA GLU 13 -5.065 1.233 -3.782 96 HB2 GLU 13 HB2 GLU 13 -3.604 -1.428 -3.765 97 HB3 GLU 13 HB3 GLU 13 -4.583 -0.791 -5.083 98 HG2 GLU 13 HG2 GLU 13 -2.885 1.278 -4.775 99 HG3 GLU 13 HG3 GLU 13 -1.837 -0.033 -4.229 100 H LYS 14 H LYS 14 -4.512 -1.093 -1.225 101 HA LYS 14 HA LYS 14 -7.099 -2.378 -1.435 102 HB2 LYS 14 HB2 LYS 14 -4.651 -2.890 -0.273 103 HB3 LYS 14 HB3 LYS 14 -5.657 -2.480 1.117 104 HG2 LYS 14 HG2 LYS 14 -6.512 -4.560 1.039 105 HG3 LYS 14 HG3 LYS 14 -7.243 -4.149 -0.513 106 HD2 LYS 14 HD2 LYS 14 -4.956 -4.712 -1.548 107 HD3 LYS 14 HD3 LYS 14 -4.573 -5.462 0.001 108 HE2 LYS 14 HE2 LYS 14 -6.923 -6.186 -1.791 109 HE3 LYS 14 HE3 LYS 14 -5.472 -7.170 -1.512 110 HZ1 LYS 14 HZ1 LYS 14 -7.107 -7.923 0.013 111 HZ2 LYS 14 HZ2 LYS 14 -7.502 -6.339 0.488 112 HZ3 LYS 14 HZ3 LYS 14 -5.998 -7.006 0.911 113 H PHE 15 H PHE 15 -5.750 0.417 0.174 114 HA PHE 15 HA PHE 15 -7.994 0.680 2.020 115 HB2 PHE 15 HB2 PHE 15 -5.856 1.527 2.721 116 HB3 PHE 15 HB3 PHE 15 -5.653 2.425 1.215 117 HD1 PHE 15 HD1 PHE 15 -7.523 2.268 4.412 118 HD2 PHE 15 HD2 PHE 15 -6.739 4.550 0.856 119 HE1 PHE 15 HE1 PHE 15 -8.663 4.230 5.417 120 HE2 PHE 15 HE2 PHE 15 -7.880 6.508 1.861 121 HZ PHE 15 HZ PHE 15 -8.843 6.347 4.141 122 H LYS 16 H LYS 16 -7.115 1.709 -1.171 123 HA LYS 16 HA LYS 16 -9.198 3.750 -1.340 124 HB2 LYS 16 HB2 LYS 16 -7.111 3.996 -2.577 125 HB3 LYS 16 HB3 LYS 16 -7.347 2.426 -3.347 126 HG2 LYS 16 HG2 LYS 16 -8.261 3.656 -5.032 127 HG3 LYS 16 HG3 LYS 16 -9.687 3.676 -3.994 128 HD2 LYS 16 HD2 LYS 16 -8.976 5.802 -3.008 129 HD3 LYS 16 HD3 LYS 16 -7.500 5.776 -3.973 130 HE2 LYS 16 HE2 LYS 16 -9.329 7.223 -4.958 131 HE3 LYS 16 HE3 LYS 16 -8.798 5.924 -6.044 132 HZ1 LYS 16 HZ1 LYS 16 -11.310 6.196 -5.571 133 HZ2 LYS 16 HZ2 LYS 16 -10.955 5.439 -4.093 134 HZ3 LYS 16 HZ3 LYS 16 -10.639 4.639 -5.558 135 H GLU 17 H GLU 17 -8.797 0.366 -1.999 136 HA GLU 17 HA GLU 17 -11.407 0.237 -3.388 137 HB2 GLU 17 HB2 GLU 17 -8.898 -1.312 -3.309 138 HB3 GLU 17 HB3 GLU 17 -10.367 -2.281 -3.417 139 HG2 GLU 17 HG2 GLU 17 -10.624 -0.067 -5.209 140 HG3 GLU 17 HG3 GLU 17 -9.064 -0.839 -5.504 141 H ALA 18 H ALA 18 -9.620 -1.544 -0.885 142 HA ALA 18 HA ALA 18 -11.958 -2.782 0.249 143 HB1 ALA 18 HB1 ALA 18 -9.512 -2.383 1.874 144 HB2 ALA 18 HB2 ALA 18 -9.261 -3.140 0.302 145 HB3 ALA 18 HB3 ALA 18 -10.356 -3.877 1.471 146 H PHE 19 H PHE 19 -10.474 0.331 0.587 147 HA PHE 19 HA PHE 19 -10.752 2.054 2.209 148 HB2 PHE 19 HB2 PHE 19 -12.995 2.793 2.094 149 HB3 PHE 19 HB3 PHE 19 -12.780 1.837 0.631 150 HD1 PHE 19 HD1 PHE 19 -14.317 1.937 3.985 151 HD2 PHE 19 HD2 PHE 19 -13.848 -0.335 0.367 152 HE1 PHE 19 HE1 PHE 19 -16.185 0.460 4.671 153 HE2 PHE 19 HE2 PHE 19 -15.720 -1.809 1.053 154 HZ PHE 19 HZ PHE 19 -16.887 -1.411 3.204 155 HN1 NH2 20 HN1 NH2 20 -12.297 1.252 5.508 156 HN2 NH2 20 HN2 NH2 20 -12.566 2.421 4.308 Start of MODEL 71 1 H1 ACE 1 H1 ACE 1 14.206 -1.421 0.106 2 H2 ACE 1 H2 ACE 1 13.042 -1.413 1.432 3 H3 ACE 1 H3 ACE 1 13.832 0.086 0.945 4 H ASP 2 H ASP 2 13.254 -1.533 -1.838 5 HA ASP 2 HA ASP 2 11.039 0.162 -2.600 6 HB2 ASP 2 HB2 ASP 2 11.172 -1.282 -4.673 7 HB3 ASP 2 HB3 ASP 2 12.730 -0.590 -4.222 8 H TRP 3 H TRP 3 11.656 -3.071 -1.479 9 HA TRP 3 HA TRP 3 9.070 -4.210 -1.798 10 HB2 TRP 3 HB2 TRP 3 10.018 -5.967 -0.517 11 HB3 TRP 3 HB3 TRP 3 11.459 -5.185 -1.177 12 HD1 TRP 3 HD1 TRP 3 11.711 -2.708 0.530 13 HE1 TRP 3 HE1 TRP 3 12.116 -2.751 3.033 14 HE3 TRP 3 HE3 TRP 3 10.309 -7.506 1.541 15 HZ2 TRP 3 HZ2 TRP 3 11.989 -4.618 5.224 16 HZ3 TRP 3 HZ3 TRP 3 10.489 -8.402 3.847 17 HH2 TRP 3 HH2 TRP 3 11.328 -6.965 5.687 18 H PHE 4 H PHE 4 10.322 -1.758 0.236 19 HA PHE 4 HA PHE 4 8.449 -2.066 2.453 20 HB2 PHE 4 HB2 PHE 4 10.944 -0.951 2.039 21 HB3 PHE 4 HB3 PHE 4 9.890 0.461 2.128 22 HD1 PHE 4 HD1 PHE 4 9.595 -2.855 3.822 23 HD2 PHE 4 HD2 PHE 4 10.234 1.368 4.275 24 HE1 PHE 4 HE1 PHE 4 9.463 -3.101 6.287 25 HE2 PHE 4 HE2 PHE 4 10.103 1.124 6.739 26 HZ PHE 4 HZ PHE 4 9.717 -1.110 7.745 27 H LYS 5 H LYS 5 9.145 0.456 0.036 28 HA LYS 5 HA LYS 5 6.603 1.781 0.377 29 HB2 LYS 5 HB2 LYS 5 8.883 1.785 -1.583 30 HB3 LYS 5 HB3 LYS 5 7.399 2.655 -1.975 31 HG2 LYS 5 HG2 LYS 5 7.626 4.114 -0.136 32 HG3 LYS 5 HG3 LYS 5 8.781 3.055 0.674 33 HD2 LYS 5 HD2 LYS 5 10.510 3.584 -0.883 34 HD3 LYS 5 HD3 LYS 5 9.372 4.352 -1.993 35 HE2 LYS 5 HE2 LYS 5 10.741 5.984 -0.605 36 HE3 LYS 5 HE3 LYS 5 8.986 6.174 -0.418 37 HZ1 LYS 5 HZ1 LYS 5 8.992 4.989 1.577 38 HZ2 LYS 5 HZ2 LYS 5 10.360 5.988 1.705 39 HZ3 LYS 5 HZ3 LYS 5 10.538 4.345 1.311 40 H ALA 6 H ALA 6 7.608 -1.160 -0.987 41 HA ALA 6 HA ALA 6 5.713 -1.309 -3.188 42 HB1 ALA 6 HB1 ALA 6 7.648 -3.099 -1.778 43 HB2 ALA 6 HB2 ALA 6 7.703 -2.513 -3.437 44 HB3 ALA 6 HB3 ALA 6 6.547 -3.765 -2.979 45 H PHE 7 H PHE 7 5.864 -2.569 0.151 46 HA PHE 7 HA PHE 7 3.297 -3.934 -0.167 47 HB2 PHE 7 HB2 PHE 7 3.773 -4.827 1.969 48 HB3 PHE 7 HB3 PHE 7 5.370 -4.602 1.262 49 HD1 PHE 7 HD1 PHE 7 2.939 -3.307 3.707 50 HD2 PHE 7 HD2 PHE 7 6.880 -2.882 2.085 51 HE1 PHE 7 HE1 PHE 7 3.553 -1.832 5.600 52 HE2 PHE 7 HE2 PHE 7 7.500 -1.403 3.970 53 HZ PHE 7 HZ PHE 7 5.839 -0.878 5.732 54 H TYR 8 H TYR 8 4.550 -0.977 1.271 55 HA TYR 8 HA TYR 8 2.146 -0.156 2.617 56 HB2 TYR 8 HB2 TYR 8 4.161 0.878 3.280 57 HB3 TYR 8 HB3 TYR 8 4.691 1.114 1.616 58 HD1 TYR 8 HD1 TYR 8 1.797 2.078 3.815 59 HD2 TYR 8 HD2 TYR 8 4.581 3.273 0.768 60 HE1 TYR 8 HE1 TYR 8 0.829 4.361 3.824 61 HE2 TYR 8 HE2 TYR 8 3.614 5.556 0.779 62 HH TYR 8 HH TYR 8 2.347 7.005 2.321 63 H ASP 9 H ASP 9 3.349 0.081 -0.684 64 HA ASP 9 HA ASP 9 1.362 2.008 -1.569 65 HB2 ASP 9 HB2 ASP 9 3.528 0.321 -2.710 66 HB3 ASP 9 HB3 ASP 9 2.274 0.870 -3.822 67 H LYS 10 H LYS 10 1.844 -1.509 -1.936 68 HA LYS 10 HA LYS 10 -0.427 -2.189 -3.430 69 HB2 LYS 10 HB2 LYS 10 1.049 -3.511 -1.154 70 HB3 LYS 10 HB3 LYS 10 -0.272 -4.325 -1.990 71 HG2 LYS 10 HG2 LYS 10 2.112 -3.145 -3.431 72 HG3 LYS 10 HG3 LYS 10 2.041 -4.828 -2.907 73 HD2 LYS 10 HD2 LYS 10 0.325 -5.362 -4.397 74 HD3 LYS 10 HD3 LYS 10 -0.220 -3.689 -4.525 75 HE2 LYS 10 HE2 LYS 10 2.525 -3.887 -5.421 76 HE3 LYS 10 HE3 LYS 10 1.501 -5.030 -6.313 77 HZ1 LYS 10 HZ1 LYS 10 1.298 -2.938 -7.391 78 HZ2 LYS 10 HZ2 LYS 10 1.042 -2.123 -5.922 79 HZ3 LYS 10 HZ3 LYS 10 -0.142 -3.180 -6.527 80 H VAL 11 H VAL 11 -0.221 -2.185 0.161 81 HA VAL 11 HA VAL 11 -2.933 -2.571 0.734 82 HB VAL 11 HB VAL 11 -2.402 -1.196 2.791 83 HG11 VAL 11 HG11 VAL 11 -1.585 -3.674 2.137 84 HG12 VAL 11 HG12 VAL 11 -1.145 -2.913 3.666 85 HG13 VAL 11 HG13 VAL 11 -0.007 -2.906 2.319 86 HG21 VAL 11 HG21 VAL 11 0.051 -0.499 2.932 87 HG22 VAL 11 HG22 VAL 11 -0.971 0.501 1.900 88 HG23 VAL 11 HG23 VAL 11 0.110 -0.691 1.180 89 H ALA 12 H ALA 12 -1.268 0.491 -0.075 90 HA ALA 12 HA ALA 12 -3.387 2.311 0.200 91 HB1 ALA 12 HB1 ALA 12 -1.762 2.526 -2.251 92 HB2 ALA 12 HB2 ALA 12 -0.842 2.323 -0.759 93 HB3 ALA 12 HB3 ALA 12 -1.960 3.677 -0.930 94 H GLU 13 H GLU 13 -2.780 -0.041 -2.387 95 HA GLU 13 HA GLU 13 -4.882 0.875 -4.121 96 HB2 GLU 13 HB2 GLU 13 -3.121 -0.569 -4.947 97 HB3 GLU 13 HB3 GLU 13 -3.465 -1.777 -3.712 98 HG2 GLU 13 HG2 GLU 13 -5.707 -1.013 -5.521 99 HG3 GLU 13 HG3 GLU 13 -4.416 -2.000 -6.207 100 H LYS 14 H LYS 14 -4.703 -1.179 -1.293 101 HA LYS 14 HA LYS 14 -7.442 -2.137 -1.531 102 HB2 LYS 14 HB2 LYS 14 -5.284 -3.223 -0.487 103 HB3 LYS 14 HB3 LYS 14 -5.744 -2.281 0.932 104 HG2 LYS 14 HG2 LYS 14 -7.173 -3.945 1.456 105 HG3 LYS 14 HG3 LYS 14 -8.130 -3.456 0.059 106 HD2 LYS 14 HD2 LYS 14 -5.835 -5.053 -0.741 107 HD3 LYS 14 HD3 LYS 14 -6.855 -5.920 0.408 108 HE2 LYS 14 HE2 LYS 14 -8.366 -4.470 -1.678 109 HE3 LYS 14 HE3 LYS 14 -7.364 -5.804 -2.283 110 HZ1 LYS 14 HZ1 LYS 14 -8.611 -7.312 -1.233 111 HZ2 LYS 14 HZ2 LYS 14 -9.775 -6.088 -1.062 112 HZ3 LYS 14 HZ3 LYS 14 -8.681 -6.405 0.198 113 H PHE 15 H PHE 15 -5.756 0.573 -0.196 114 HA PHE 15 HA PHE 15 -7.780 1.217 1.781 115 HB2 PHE 15 HB2 PHE 15 -5.450 1.974 1.993 116 HB3 PHE 15 HB3 PHE 15 -5.574 2.828 0.454 117 HD1 PHE 15 HD1 PHE 15 -7.278 2.618 3.790 118 HD2 PHE 15 HD2 PHE 15 -6.172 5.086 0.452 119 HE1 PHE 15 HE1 PHE 15 -8.183 4.607 4.961 120 HE2 PHE 15 HE2 PHE 15 -7.079 7.075 1.623 121 HZ PHE 15 HZ PHE 15 -8.084 6.835 3.877 122 H LYS 16 H LYS 16 -7.098 1.943 -1.567 123 HA LYS 16 HA LYS 16 -9.216 3.928 -1.835 124 HB2 LYS 16 HB2 LYS 16 -6.936 3.302 -3.184 125 HB3 LYS 16 HB3 LYS 16 -8.140 2.506 -4.197 126 HG2 LYS 16 HG2 LYS 16 -8.608 4.506 -5.118 127 HG3 LYS 16 HG3 LYS 16 -9.214 5.039 -3.550 128 HD2 LYS 16 HD2 LYS 16 -7.372 6.295 -3.137 129 HD3 LYS 16 HD3 LYS 16 -6.282 5.046 -3.738 130 HE2 LYS 16 HE2 LYS 16 -6.951 5.699 -6.089 131 HE3 LYS 16 HE3 LYS 16 -7.818 7.082 -5.387 132 HZ1 LYS 16 HZ1 LYS 16 -5.229 7.157 -6.007 133 HZ2 LYS 16 HZ2 LYS 16 -5.123 6.623 -4.398 134 HZ3 LYS 16 HZ3 LYS 16 -5.913 8.083 -4.761 135 H GLU 17 H GLU 17 -8.800 0.491 -2.119 136 HA GLU 17 HA GLU 17 -11.430 0.098 -3.399 137 HB2 GLU 17 HB2 GLU 17 -8.959 -1.177 -3.436 138 HB3 GLU 17 HB3 GLU 17 -9.972 -2.243 -2.462 139 HG2 GLU 17 HG2 GLU 17 -11.609 -1.478 -4.598 140 HG3 GLU 17 HG3 GLU 17 -10.030 -1.773 -5.329 141 H ALA 18 H ALA 18 -9.777 -1.408 -0.632 142 HA ALA 18 HA ALA 18 -12.059 -2.299 0.767 143 HB1 ALA 18 HB1 ALA 18 -9.559 -1.237 2.083 144 HB2 ALA 18 HB2 ALA 18 -9.493 -2.672 1.061 145 HB3 ALA 18 HB3 ALA 18 -10.498 -2.667 2.510 146 H PHE 19 H PHE 19 -10.765 0.897 0.368 147 HA PHE 19 HA PHE 19 -12.932 1.993 2.048 148 HB2 PHE 19 HB2 PHE 19 -9.995 2.143 2.514 149 HB3 PHE 19 HB3 PHE 19 -10.960 3.569 2.895 150 HD1 PHE 19 HD1 PHE 19 -10.472 -0.030 3.633 151 HD2 PHE 19 HD2 PHE 19 -12.489 3.593 4.755 152 HE1 PHE 19 HE1 PHE 19 -11.204 -1.092 5.750 153 HE2 PHE 19 HE2 PHE 19 -13.222 2.529 6.872 154 HZ PHE 19 HZ PHE 19 -12.577 0.188 7.370 155 HN1 NH2 20 HN1 NH2 20 -12.692 3.776 -1.187 156 HN2 NH2 20 HN2 NH2 20 -13.197 2.257 -0.624