*HEADER TOXIN 28-SEP-08 SMS20049 *TITLE NMR SOLUTION STRUCTURE OF MU-KIIIA[C1A,C9A] *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: MU-CONOTOXIN KIIIA; *COMPND 3 CHAIN: A; *COMPND 4 SYNONYM: KIIIA; *COMPND 5 ENGINEERED: YES; *COMPND 6 MUTATION: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: CONUS KINOSHITAI; *SOURCE 4 ORGANISM_COMMON: KINOSHITA'S CONE; *SOURCE 5 ORGANISM_TAXID: 376876; *SOURCE 6 OTHER_DETAILS: SYNTHESIZED USING F-MOC CHEMISTRY *KEYWDS TOXIN, SODIUM CHANNEL BLOCKER, MU-CONOTOXIN, DISULFIDE DELETION *EXPDTA SOLUTION NMR *NUMMDL 20 *AUTHOR K.K.KHOO, Z.-P.FENG, R.S.NORTON class intra(100) assign (resid 1 and name HB# ) (resid 1 and name HA ) 3.31 1.51 0.0 assign (resid 2 and name HA ) (resid 2 and name HB2 ) 4.52 2.72 0.0 assign (resid 2 and name HA ) (resid 2 and name HB1 ) 4.22 2.42 0.0 assign (resid 2 and name HN ) (resid 2 and name HA ) 2.94 1.14 0.0 assign (resid 3 and name HA ) (resid 3 and name HB2 ) 3.19 1.39 0.0 assign (resid 3 and name HA ) (resid 3 and name HB1 ) 3.20 1.40 0.0 assign (resid 3 and name HA ) (resid 3 and name HD21 ) 4.62 2.82 0.0 assign (resid 3 and name HA ) (resid 3 and name HD22 ) 5.00 3.20 0.0 assign (resid 3 and name HB2 ) (resid 3 and name HB1 ) 3.03 1.23 0.0 assign (resid 3 and name HN ) (resid 3 and name HA ) 3.50 1.70 0.0 assign (resid 3 and name HN ) (resid 3 and name HB2 ) 3.90 2.10 0.0 assign (resid 3 and name HN ) (resid 3 and name HB1 ) 3.55 1.75 0.0 assign (resid 4 and name HA ) (resid 4 and name HB2 ) 4.61 2.81 0.0 assign (resid 4 and name HA ) (resid 4 and name HB1 ) 4.25 2.45 0.0 assign (resid 4 and name HB2 ) (resid 4 and name HB1 ) 2.40 0.60 0.0 assign (resid 4 and name HN ) (resid 4 and name HA ) 3.30 1.50 0.0 assign (resid 4 and name HN ) (resid 4 and name HB2 ) 4.24 2.44 0.0 assign (resid 4 and name HN ) (resid 4 and name HB1 ) 3.81 2.01 0.0 assign (resid 5 and name HA ) (resid 5 and name HB2 ) 3.56 1.76 0.0 assign (resid 5 and name HA ) (resid 5 and name HB1 ) 2.98 1.18 0.0 assign (resid 5 and name HB2 ) (resid 5 and name HB1 ) 2.65 0.85 0.0 assign (resid 5 and name HB2 ) (resid 5 and name HG ) 4.80 3.00 0.0 assign (resid 5 and name HB1 ) (resid 5 and name HG ) 5.07 3.27 0.0 assign (resid 5 and name HN ) (resid 5 and name HA ) 3.00 1.20 0.0 assign (resid 5 and name HN ) (resid 5 and name HB2 ) 3.29 1.49 0.0 assign (resid 5 and name HN ) (resid 5 and name HB1 ) 3.50 1.70 0.0 assign (resid 5 and name HN ) (resid 5 and name HG ) 4.87 3.07 0.0 assign (resid 6 and name HA ) (resid 6 and name HB2 ) 4.08 2.28 0.0 assign (resid 6 and name HA ) (resid 6 and name HB1 ) 3.63 1.83 0.0 assign (resid 6 and name HA ) (resid 6 and name HG ) 5.20 3.40 0.0 assign (resid 6 and name HB2 ) (resid 6 and name HB1 ) 2.68 0.88 0.0 assign (resid 6 and name HB2 ) (resid 6 and name HG ) 4.42 2.62 0.0 assign (resid 6 and name HB1 ) (resid 6 and name HG ) 4.34 2.54 0.0 assign (resid 6 and name HN ) (resid 6 and name HA ) 3.36 1.56 0.0 assign (resid 6 and name HN ) (resid 6 and name HB2 ) 4.00 2.20 0.0 assign (resid 6 and name HN ) (resid 6 and name HB1 ) 3.93 2.13 0.0 assign (resid 7 and name HA ) (resid 7 and name HD2 ) 4.57 2.77 0.0 assign (resid 7 and name HA ) (resid 7 and name HD1 ) 4.34 2.54 0.0 assign (resid 7 and name HA ) (resid 7 and name HB# ) 2.95 1.15 0.0 assign (resid 7 and name HA ) (resid 7 and name HG# ) 3.38 1.58 0.0 assign (resid 7 and name HN ) (resid 7 and name HA ) 3.22 1.42 0.0 assign (resid 7 and name HN ) (resid 7 and name HD1 ) 4.97 3.17 0.0 assign (resid 7 and name HN ) (resid 7 and name HB# ) 2.62 0.82 0.0 assign (resid 7 and name HN ) (resid 7 and name HG# ) 3.91 2.11 0.0 assign (resid 8 and name HA ) (resid 8 and name HB2 ) 4.08 2.28 0.0 assign (resid 8 and name HA ) (resid 8 and name HB1 ) 3.15 1.35 0.0 assign (resid 8 and name HB2 ) (resid 8 and name HB1 ) 2.40 0.60 0.0 assign (resid 8 and name HN ) (resid 8 and name HA ) 2.82 1.02 0.0 assign (resid 8 and name HN ) (resid 8 and name HB2 ) 2.76 0.96 0.0 assign (resid 8 and name HN ) (resid 8 and name HB1 ) 2.87 1.07 0.0 assign (resid 9 and name HA ) (resid 9 and name HB# ) 2.84 1.04 0.0 assign (resid 9 and name HN ) (resid 9 and name HA ) 3.11 1.31 0.0 assign (resid 9 and name HN ) (resid 9 and name HB# ) 2.69 0.89 0.0 assign (resid 10 and name HA ) (resid 10 and name HB2 ) 3.78 1.98 0.0 assign (resid 10 and name HA ) (resid 10 and name HB1 ) 3.18 1.38 0.0 assign (resid 10 and name HA ) (resid 10 and name HD2 ) 5.25 3.45 0.0 assign (resid 10 and name HA ) (resid 10 and name HD1 ) 5.25 3.45 0.0 assign (resid 10 and name HA ) (resid 10 and name HE ) 5.05 3.25 0.0 assign (resid 10 and name HA ) (resid 10 and name HG2 ) 3.72 1.92 0.0 assign (resid 10 and name HA ) (resid 10 and name HG1 ) 3.34 1.54 0.0 assign (resid 10 and name HN ) (resid 10 and name HA ) 3.04 1.24 0.0 assign (resid 10 and name HN ) (resid 10 and name HB2 ) 3.50 1.70 0.0 assign (resid 10 and name HN ) (resid 10 and name HB1 ) 3.50 1.70 0.0 assign (resid 10 and name HN ) (resid 10 and name HD2 ) 4.12 2.32 0.0 assign (resid 10 and name HN ) (resid 10 and name HE ) 4.70 2.90 0.0 assign (resid 10 and name HN ) (resid 10 and name HG2 ) 3.70 1.90 0.0 assign (resid 10 and name HN ) (resid 10 and name HG1 ) 3.48 1.68 0.0 assign (resid 11 and name HA ) (resid 11 and name HB2 ) 3.20 1.40 0.0 assign (resid 11 and name HA ) (resid 11 and name HB1 ) 4.01 2.21 0.0 assign (resid 11 and name HB2 ) (resid 11 and name HB1 ) 3.30 1.50 0.0 assign (resid 11 and name HN ) (resid 11 and name HA ) 3.00 1.20 0.0 assign (resid 11 and name HN ) (resid 11 and name HB2 ) 2.81 1.01 0.0 assign (resid 11 and name HN ) (resid 11 and name HB1 ) 3.50 1.70 0.0 assign (resid 12 and name HA ) (resid 12 and name HB2 ) 5.30 3.50 0.0 assign (resid 12 and name HA ) (resid 12 and name HB1 ) 3.74 1.94 0.0 assign (resid 12 and name HB2 ) (resid 12 and name HB1 ) 2.47 0.67 0.0 assign (resid 12 and name HN ) (resid 12 and name HA ) 4.00 2.20 0.0 assign (resid 12 and name HN ) (resid 12 and name HB2 ) 3.90 2.10 0.0 assign (resid 12 and name HN ) (resid 12 and name HB1 ) 4.00 2.20 0.0 assign (resid 13 and name HA ) (resid 13 and name HB# ) 3.74 1.94 0.0 assign (resid 13 and name HN ) (resid 13 and name HA ) 3.32 1.52 0.0 assign (resid 13 and name HN ) (resid 13 and name HB# ) 2.99 1.19 0.0 assign (resid 14 and name HA ) (resid 14 and name HB# ) 3.01 1.21 0.0 assign (resid 14 and name HA ) (resid 14 and name HD# ) 4.13 2.33 0.0 assign (resid 14 and name HA ) (resid 14 and name HG# ) 3.74 1.94 0.0 assign (resid 14 and name HN ) (resid 14 and name HA ) 4.12 2.32 0.0 assign (resid 14 and name HN ) (resid 14 and name HB# ) 3.73 1.93 0.0 assign (resid 14 and name HN ) (resid 14 and name HG# ) 5.09 3.29 0.0 assign (resid 15 and name HA ) (resid 15 and name HB2 ) 3.53 1.73 0.0 assign (resid 15 and name HA ) (resid 15 and name HB1 ) 3.47 1.67 0.0 assign (resid 15 and name HB2 ) (resid 15 and name HB1 ) 2.64 0.84 0.0 assign (resid 15 and name HN ) (resid 15 and name HA ) 3.91 2.11 0.0 assign (resid 15 and name HN ) (resid 15 and name HB2 ) 4.17 2.37 0.0 assign (resid 15 and name HN ) (resid 15 and name HB1 ) 3.72 1.92 0.0 assign (resid 16 and name HA ) (resid 16 and name HB2 ) 3.69 1.89 0.0 assign (resid 16 and name HA ) (resid 16 and name HB1 ) 3.17 1.37 0.0 assign (resid 16 and name HB2 ) (resid 16 and name HB1 ) 2.40 0.60 0.0 assign (resid 16 and name HN ) (resid 16 and name HA ) 3.52 1.72 0.0 assign (resid 16 and name HN ) (resid 16 and name HB2 ) 3.56 1.76 0.0 assign (resid 16 and name HN ) (resid 16 and name HB1 ) 3.56 1.76 0.0 class seq(55) assign (resid 1 and name HA ) (resid 2 and name HN ) 5.06 3.26 0.0 assign (resid 2 and name HA ) (resid 3 and name HB1 ) 5.50 3.70 0.0 assign (resid 3 and name HN ) (resid 2 and name HA ) 4.50 2.70 0.0 assign (resid 3 and name HA ) (resid 4 and name HN ) 3.50 1.70 0.0 assign (resid 4 and name HN ) (resid 3 and name HB2 ) 5.00 3.20 0.0 assign (resid 4 and name HN ) (resid 3 and name HB1 ) 5.00 3.20 0.0 assign (resid 4 and name HA ) (resid 5 and name HN ) 3.50 1.70 0.0 assign (resid 4 and name HB1 ) (resid 5 and name HN ) 4.51 2.71 0.0 assign (resid 4 and name HN ) (resid 5 and name HN ) 3.57 1.77 0.0 assign (resid 5 and name HA ) (resid 6 and name HN ) 4.00 2.20 0.0 assign (resid 5 and name HB2 ) (resid 6 and name HN ) 4.31 2.51 0.0 assign (resid 5 and name HB1 ) (resid 6 and name HN ) 4.16 2.26 0.0 assign (resid 5 and name HN ) (resid 6 and name HN ) 3.20 1.40 0.0 assign (resid 6 and name HA ) (resid 7 and name HA ) 5.19 3.39 0.0 assign (resid 6 and name HA ) (resid 7 and name HN ) 2.61 0.81 0.0 assign (resid 6 and name HA ) (resid 7 and name HB# ) 4.54 2.74 0.0 assign (resid 6 and name HB2 ) (resid 7 and name HA ) 5.00 3.20 0.0 assign (resid 6 and name HB2 ) (resid 7 and name HN ) 3.12 1.32 0.0 assign (resid 6 and name HB2 ) (resid 7 and name HB# ) 4.41 2.61 0.0 assign (resid 6 and name HB1 ) (resid 7 and name HN ) 3.68 1.88 0.0 assign (resid 6 and name HN ) (resid 7 and name HN ) 4.60 2.80 0.0 assign (resid 7 and name HA ) (resid 8 and name HN ) 3.78 1.98 0.0 assign (resid 7 and name HN ) (resid 8 and name HN ) 3.30 1.50 0.0 assign (resid 7 and name HB# ) (resid 8 and name HN ) 2.93 1.13 0.0 assign (resid 7 and name HG# ) (resid 8 and name HA ) 4.81 3.01 0.0 assign (resid 7 and name HG# ) (resid 8 and name HN ) 4.03 2.23 0.0 assign (resid 8 and name HA ) (resid 9 and name HN ) 3.83 2.03 0.0 assign (resid 8 and name HB2 ) (resid 9 and name HN ) 3.48 1.68 0.0 assign (resid 8 and name HB1 ) (resid 9 and name HA ) 4.89 3.09 0.0 assign (resid 8 and name HB1 ) (resid 9 and name HN ) 3.00 1.20 0.0 assign (resid 8 and name HN ) (resid 9 and name HN ) 3.09 1.29 0.0 assign (resid 8 and name HE3 ) (resid 9 and name HA ) 3.43 1.63 0.0 assign (resid 8 and name HE3 ) (resid 9 and name HN ) 3.72 1.92 0.0 assign (resid 9 and name HA ) (resid 10 and name HN ) 3.61 1.81 0.0 assign (resid 9 and name HB# ) (resid 10 and name HN ) 3.02 1.22 0.0 assign (resid 10 and name HB1 ) (resid 11 and name HN ) 3.62 1.82 0.0 assign (resid 10 and name HG1 ) (resid 11 and name HN ) 4.41 2.61 0.0 assign (resid 11 and name HN ) (resid 10 and name HA ) 4.50 2.70 0.0 assign (resid 11 and name HA ) (resid 12 and name HN ) 3.88 2.08 0.0 assign (resid 11 and name HB2 ) (resid 12 and name HN ) 4.05 2.25 0.0 assign (resid 11 and name HB1 ) (resid 12 and name HN ) 4.50 2.70 0.0 assign (resid 11 and name HN ) (resid 12 and name HN ) 3.00 1.20 0.0 assign (resid 12 and name HA ) (resid 13 and name HN ) 3.88 2.08 0.0 assign (resid 12 and name HB2 ) (resid 13 and name HN ) 4.09 2.29 0.0 assign (resid 12 and name HB1 ) (resid 13 and name HN ) 4.09 2.29 0.0 assign (resid 12 and name HN ) (resid 13 and name HN ) 2.90 1.10 0.0 assign (resid 13 and name HA ) (resid 14 and name HN ) 3.44 1.64 0.0 assign (resid 13 and name HA ) (resid 14 and name HB# ) 5.20 3.40 0.0 assign (resid 14 and name HA ) (resid 15 and name HN ) 4.11 2.31 0.0 assign (resid 14 and name HB# ) (resid 15 and name HA ) 5.32 3.52 0.0 assign (resid 14 and name HB# ) (resid 15 and name HN ) 4.15 2.35 0.0 assign (resid 15 and name HA ) (resid 16 and name HN ) 3.80 2.00 0.0 assign (resid 15 and name HB2 ) (resid 16 and name HN ) 4.21 2.41 0.0 assign (resid 15 and name HB1 ) (resid 16 and name HN ) 4.53 2.73 0.0 assign (resid 15 and name HN ) (resid 16 and name HN ) 3.89 2.09 0.0 class short(69) assign (resid 1 and name HB# ) (resid 3 and name HA ) 4.32 2.52 0.0 assign (resid 3 and name HA ) (resid 5 and name HN ) 4.21 2.41 0.0 assign (resid 3 and name HB2 ) (resid 5 and name HN ) 5.20 3.40 0.0 assign (resid 3 and name HB1 ) (resid 5 and name HN ) 5.20 3.40 0.0 assign (resid 4 and name HA ) (resid 9 and name HB# ) 4.00 2.20 0.0 assign (resid 5 and name HN ) (resid 9 and name HB# ) 5.00 3.20 0.0 assign (resid 6 and name HN ) (resid 4 and name HA ) 4.50 2.70 0.0 assign (resid 6 and name HB2 ) (resid 8 and name HN ) 5.00 3.20 0.0 assign (resid 6 and name HA ) (resid 8 and name HN ) 4.14 2.34 0.0 assign (resid 6 and name HB1 ) (resid 8 and name HN ) 4.02 2.22 0.0 assign (resid 6 and name HA ) (resid 9 and name HN ) 4.71 2.91 0.0 assign (resid 6 and name HA ) (resid 9 and name HB# ) 5.01 3.21 0.0 assign (resid 6 and name HB2 ) (resid 9 and name HB# ) 4.49 2.69 0.0 assign (resid 6 and name HB2 ) (resid 9 and name HN ) 5.00 3.20 0.0 assign (resid 6 and name HB1 ) (resid 9 and name HN ) 4.04 2.24 0.0 assign (resid 6 and name HG ) (resid 9 and name HN ) 4.28 2.48 0.0 assign (resid 6 and name HN ) (resid 9 and name HN ) 4.21 2.41 0.0 assign (resid 6 and name HN ) (resid 9 and name HB# ) 3.32 1.52 0.0 assign (resid 6 and name HN ) (resid 10 and name HG2 ) 5.02 3.22 0.0 assign (resid 6 and name HN ) (resid 10 and name HN ) 4.25 2.45 0.0 assign (resid 10 and name HN ) (resid 6 and name HA ) 5.50 3.70 0.0 assign (resid 7 and name HA ) (resid 9 and name HN ) 4.53 2.73 0.0 assign (resid 7 and name HA ) (resid 9 and name HB# ) 5.50 3.70 0.0 assign (resid 7 and name HN ) (resid 9 and name HN ) 4.87 3.07 0.0 assign (resid 7 and name HB# ) (resid 9 and name HN ) 4.70 2.90 0.0 assign (resid 7 and name HA ) (resid 10 and name HB2 ) 3.62 1.82 0.0 assign (resid 7 and name HA ) (resid 10 and name HB1 ) 3.77 1.97 0.0 assign (resid 7 and name HA ) (resid 10 and name HD2 ) 4.75 2.95 0.0 assign (resid 7 and name HA ) (resid 10 and name HD1 ) 4.89 3.09 0.0 assign (resid 7 and name HA ) (resid 10 and name HE ) 3.87 2.07 0.0 assign (resid 7 and name HA ) (resid 10 and name HG1 ) 4.81 3.01 0.0 assign (resid 7 and name HA ) (resid 10 and name HN ) 3.46 1.66 0.0 assign (resid 7 and name HG# ) (resid 10 and name HE ) 4.84 3.04 0.0 assign (resid 7 and name HG# ) (resid 10 and name HN ) 5.04 3.24 0.0 assign (resid 7 and name HA ) (resid 11 and name HN ) 4.13 2.33 0.0 assign (resid 7 and name HG# ) (resid 11 and name HN ) 4.71 2.91 0.0 assign (resid 8 and name HA ) (resid 10 and name HN ) 4.56 2.76 0.0 assign (resid 8 and name HN ) (resid 10 and name HN ) 4.47 2.67 0.0 assign (resid 8 and name HN ) (resid 11 and name HN ) 5.34 3.54 0.0 assign (resid 8 and name HA ) (resid 11 and name HB2 ) 5.00 3.20 0.0 assign (resid 8 and name HA ) (resid 11 and name HB1 ) 5.00 3.20 0.0 assign (resid 8 and name HA ) (resid 11 and name HN ) 5.00 3.20 0.0 assign (resid 8 and name HA ) (resid 12 and name HD2 ) 3.66 1.86 0.0 assign (resid 8 and name HA ) (resid 12 and name HE1 ) 4.17 2.37 0.0 assign (resid 8 and name HD1 ) (resid 12 and name HD2 ) 5.00 3.20 0.0 assign (resid 8 and name HD1 ) (resid 12 and name HE1 ) 5.00 3.20 0.0 assign (resid 8 and name HE1 ) (resid 12 and name HD2 ) 4.89 3.09 0.0 assign (resid 8 and name HE1 ) (resid 12 and name HE1 ) 4.88 3.08 0.0 assign (resid 8 and name HE3 ) (resid 12 and name HD2 ) 4.48 2.68 0.0 assign (resid 8 and name HA ) (resid 12 and name HN ) 5.50 3.70 0.0 assign (resid 9 and name HA ) (resid 11 and name HN ) 5.50 3.70 0.0 assign (resid 9 and name HB# ) (resid 11 and name HN ) 5.00 3.20 0.0 assign (resid 9 and name HA ) (resid 12 and name HB1 ) 4.38 2.58 0.0 assign (resid 9 and name HA ) (resid 12 and name HB2 ) 4.50 2.70 0.0 assign (resid 9 and name HA ) (resid 12 and name HN ) 3.88 2.08 0.0 assign (resid 9 and name HB# ) (resid 12 and name HN ) 5.16 3.36 0.0 assign (resid 9 and name HB# ) (resid 13 and name HN ) 4.97 3.17 0.0 assign (resid 10 and name HA ) (resid 12 and name HN ) 4.93 3.13 0.0 assign (resid 10 and name HN ) (resid 12 and name HN ) 4.45 2.65 0.0 assign (resid 10 and name HA ) (resid 13 and name HN ) 4.69 2.89 0.0 assign (resid 11 and name HA ) (resid 13 and name HN ) 4.83 3.03 0.0 assign (resid 11 and name HN ) (resid 13 and name HN ) 4.71 2.91 0.0 assign (resid 13 and name HA ) (resid 15 and name HN ) 4.91 3.11 0.0 assign (resid 13 and name HB# ) (resid 16 and name HB2 ) 5.05 3.25 0.0 assign (resid 13 and name HB# ) (resid 16 and name HB1 ) 5.00 3.20 0.0 assign (resid 16 and name HB2 ) (resid 13 and name HN ) 5.50 3.70 0.0 assign (resid 16 and name HB1 ) (resid 13 and name HN ) 5.50 3.70 0.0 assign (resid 14 and name HA ) (resid 16 and name HN ) 4.00 2.20 0.0 assign (resid 14 and name HB# ) (resid 16 and name HN ) 4.94 3.14 0.0 class long (17) assign (resid 2 and name HB1 ) (resid 15 and name HB2 ) 5.00 3.20 0.0 assign (resid 4 and name HB2 ) (resid 10 and name HA ) 5.50 3.70 0.0 assign (resid 4 and name HB1 ) (resid 10 and name HA ) 5.05 3.25 0.0 assign (resid 4 and name HB1 ) (resid 10 and name HG2 ) 5.16 3.36 0.0 assign (resid 4 and name HB1 ) (resid 10 and name HG1 ) 4.45 2.65 0.0 assign (resid 10 and name HN ) (resid 4 and name HA ) 5.00 3.20 0.0 assign (resid 4 and name HB1 ) (resid 16 and name HA ) 4.78 2.98 0.0 assign (resid 4 and name HB1 ) (resid 16 and name HB2 ) 4.49 2.69 0.0 assign (resid 4 and name HB2 ) (resid 16 and name HB2 ) 4.48 2.68 0.0 assign (resid 10 and name HA ) (resid 16 and name HB2 ) 3.66 1.86 0.0 assign (resid 10 and name HA ) (resid 16 and name HB1 ) 3.73 1.93 0.0 assign (resid 10 and name HA ) (resid 16 and name HN ) 4.69 2.89 0.0 assign (resid 10 and name HB1 ) (resid 16 and name HB2 ) 4.92 3.12 0.0 assign (resid 10 and name HG2 ) (resid 16 and name HB2 ) 4.95 3.15 0.0 assign (resid 10 and name HG1 ) (resid 16 and name HB2 ) 4.21 2.41 0.0 assign (resid 10 and name HN ) (resid 16 and name HB2 ) 4.91 3.11 0.0 assign (resid 10 and name HN ) (resid 16 and name HB1 ) 4.84 3.04 0.0 Phi Angles 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 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 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 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 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 Chi1 Angles assign (resid 15 and name N ) (resid 15 and name CA ) (resid 15 and name CB ) (resid 15 and name SG ) 1.0 60.0 30.0 2 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ALA 1 H ALA 1 -0.071 10.835 -2.682 2 HA ALA 1 HA ALA 1 -0.328 10.067 -0.395 3 HB1 ALA 1 1HB ALA 1 -3.049 9.662 -1.672 4 HB2 ALA 1 2HB ALA 1 -2.341 11.254 -1.397 5 HB3 ALA 1 3HB ALA 1 -2.709 10.205 -0.028 6 H CYS 2 H CYS 2 -0.419 7.784 -2.824 7 HA CYS 2 HA CYS 2 -0.489 5.421 -2.817 8 HB2 CYS 2 2HB CYS 2 1.151 6.226 -0.906 9 HB3 CYS 2 1HB CYS 2 -0.101 5.585 0.158 10 H ASN 3 H ASN 3 -2.875 5.558 -3.229 11 HA ASN 3 HA ASN 3 -4.799 5.501 -1.087 12 HB2 ASN 3 2HB ASN 3 -6.296 4.731 -2.946 13 HB3 ASN 3 1HB ASN 3 -5.341 6.154 -3.373 14 HD21 ASN 3 1HD2 ASN 3 -3.618 5.892 -4.934 15 HD22 ASN 3 2HD2 ASN 3 -3.449 4.478 -5.854 16 H CYS 4 H CYS 4 -3.326 3.789 0.128 17 HA CYS 4 HA CYS 4 -3.519 1.020 -0.780 18 HB2 CYS 4 2HB CYS 4 -2.392 0.587 1.334 19 HB3 CYS 4 1HB CYS 4 -1.698 2.044 0.620 20 H SER 5 H SER 5 -6.088 1.933 -0.830 21 HA SER 5 HA SER 5 -7.532 1.530 1.661 22 HB2 SER 5 2HB SER 5 -8.321 1.657 -1.264 23 HB3 SER 5 1HB SER 5 -9.483 1.618 0.063 24 HG SER 5 HG SER 5 -9.189 3.701 0.066 25 H SER 6 H SER 6 -6.249 -0.586 -0.749 26 HA SER 6 HA SER 6 -8.048 -2.805 0.158 27 HB2 SER 6 2HB SER 6 -6.502 -3.588 -2.059 28 HB3 SER 6 1HB SER 6 -8.202 -3.127 -2.069 29 HG SER 6 HG SER 6 -7.429 -1.601 -3.328 30 H LYS 7 H LYS 7 -7.082 -4.788 0.802 31 HA LYS 7 HA LYS 7 -4.647 -4.678 2.276 32 HB2 LYS 7 2HB LYS 7 -6.738 -6.358 2.085 33 HB3 LYS 7 1HB LYS 7 -5.609 -7.233 1.050 34 HG2 LYS 7 2HG LYS 7 -4.323 -7.867 2.799 35 HG3 LYS 7 1HG LYS 7 -4.381 -6.263 3.529 36 HD2 LYS 7 2HD LYS 7 -6.084 -6.832 4.911 37 HD3 LYS 7 1HD LYS 7 -6.956 -7.668 3.626 38 HE2 LYS 7 2HE LYS 7 -6.276 -9.663 4.448 39 HE3 LYS 7 1HE LYS 7 -4.579 -9.169 4.275 40 HZ1 LYS 7 3HZ LYS 7 -5.163 -9.572 6.605 41 HZ2 LYS 7 1HZ LYS 7 -6.371 -8.385 6.514 42 HZ3 LYS 7 2HZ LYS 7 -4.739 -7.948 6.342 43 H TRP 8 H TRP 8 -5.379 -5.795 -1.012 44 HA TRP 8 HA TRP 8 -2.847 -6.838 -1.755 45 HB2 TRP 8 2HB TRP 8 -5.197 -6.734 -2.913 46 HB3 TRP 8 1HB TRP 8 -4.609 -5.208 -3.580 47 HD1 TRP 8 HD TRP 8 -3.698 -8.948 -3.475 48 HE1 TRP 8 1HE TRP 8 -2.293 -9.495 -5.567 49 HE3 TRP 8 3HE TRP 8 -3.186 -4.265 -5.440 50 HZ2 TRP 8 2HZ TRP 8 -1.107 -8.124 -7.780 51 HZ3 TRP 8 3HZ TRP 8 -1.916 -3.913 -7.538 52 HH2 TRP 8 HH TRP 8 -0.875 -5.835 -8.709 53 H ALA 9 H ALA 9 -4.136 -3.518 -2.059 54 HA ALA 9 HA ALA 9 -1.719 -2.391 -3.165 55 HB1 ALA 9 1HB ALA 9 -4.343 -1.652 -2.741 56 HB2 ALA 9 2HB ALA 9 -3.070 -0.562 -3.289 57 HB3 ALA 9 3HB ALA 9 -3.481 -0.648 -1.577 58 H ARG 10 H ARG 10 -2.995 -2.681 0.143 59 HA ARG 10 HA ARG 10 -0.978 -1.089 1.427 60 HB2 ARG 10 2HB ARG 10 -2.837 -3.308 2.316 61 HB3 ARG 10 1HB ARG 10 -1.867 -2.358 3.440 62 HG2 ARG 10 2HG ARG 10 -3.059 -0.402 3.032 63 HG3 ARG 10 1HG ARG 10 -3.575 -0.932 1.430 64 HD2 ARG 10 2HD ARG 10 -5.475 -1.001 3.008 65 HD3 ARG 10 1HD ARG 10 -5.043 -2.649 2.509 66 HE ARG 10 HE ARG 10 -3.449 -2.280 4.705 67 HH11 ARG 10 1HH2 ARG 10 -6.806 -1.767 4.071 68 HH12 ARG 10 2HH2 ARG 10 -7.290 -2.061 5.707 69 HH21 ARG 10 1HH1 ARG 10 -4.070 -2.668 6.837 70 HH22 ARG 10 2HH1 ARG 10 -5.744 -2.574 7.271 71 H ASP 11 H ASP 11 -1.336 -4.661 1.244 72 HA ASP 11 HA ASP 11 1.201 -5.228 2.469 73 HB2 ASP 11 2HB ASP 11 -1.073 -6.584 1.668 74 HB3 ASP 11 1HB ASP 11 0.154 -7.195 0.553 75 H HIS 12 H HIS 12 0.515 -3.936 -0.593 76 HA HIS 12 HA HIS 12 2.993 -5.107 -1.792 77 HB2 HIS 12 2HB HIS 12 0.567 -3.674 -2.915 78 HB3 HIS 12 1HB HIS 12 1.960 -4.145 -3.898 79 HD1 HIS 12 1HD HIS 12 2.036 -6.776 -1.707 80 HD2 HIS 12 2HD HIS 12 -0.767 -5.752 -4.616 81 HE1 HIS 12 1HE HIS 12 0.772 -8.897 -2.265 82 H SER 13 H SER 13 1.500 -2.081 -0.766 83 HA SER 13 HA SER 13 3.840 -0.540 -1.796 84 HB2 SER 13 2HB SER 13 1.192 -0.055 -1.939 85 HB3 SER 13 1HB SER 13 1.530 0.731 -0.400 86 HG SER 13 HG SER 13 1.892 1.765 -2.720 87 H ARG 14 H ARG 14 5.249 0.502 -0.357 88 HA ARG 14 HA ARG 14 5.461 -0.518 2.335 89 HB2 ARG 14 2HB ARG 14 6.730 1.844 0.911 90 HB3 ARG 14 1HB ARG 14 7.292 1.179 2.445 91 HG2 ARG 14 2HG ARG 14 7.103 -0.376 -0.153 92 HG3 ARG 14 1HG ARG 14 8.589 0.294 0.520 93 HD2 ARG 14 2HD ARG 14 8.291 -1.093 2.557 94 HD3 ARG 14 1HD ARG 14 6.823 -1.794 1.848 95 HE ARG 14 HE ARG 14 8.187 -3.036 0.360 96 HH11 ARG 14 1HH2 ARG 14 9.926 -0.474 1.895 97 HH12 ARG 14 2HH2 ARG 14 11.462 -0.971 1.269 98 HH21 ARG 14 1HH1 ARG 14 10.188 -3.688 -0.462 99 HH22 ARG 14 2HH1 ARG 14 11.610 -2.786 -0.061 100 H CYS 15 H CYS 15 3.865 2.274 0.929 101 HA CYS 15 HA CYS 15 3.692 3.971 3.204 102 HB2 CYS 15 2HB CYS 15 1.826 4.953 1.986 103 HB3 CYS 15 1HB CYS 15 3.055 4.461 0.818 104 H CYS 16 H CYS 16 1.805 1.116 2.279 105 HA CYS 16 HA CYS 16 0.388 1.300 4.919 106 HB2 CYS 16 2HB CYS 16 -0.564 1.103 2.200 107 HB3 CYS 16 1HB CYS 16 -1.058 -0.330 3.108 108 HN1 NH2 17 H2 NH2 17 2.393 -1.712 5.333 109 HN2 NH2 17 H1 NH2 17 2.457 -0.034 5.579 Start of MODEL 2 1 H1 ALA 1 H ALA 1 0.982 10.941 -2.272 2 HA ALA 1 HA ALA 1 0.291 9.999 0.119 3 HB1 ALA 1 1HB ALA 1 -2.115 9.882 -0.742 4 HB2 ALA 1 2HB ALA 1 -1.448 10.095 -2.361 5 HB3 ALA 1 3HB ALA 1 -1.235 11.356 -1.146 6 H CYS 2 H CYS 2 0.045 7.990 -2.814 7 HA CYS 2 HA CYS 2 -0.208 5.650 -3.047 8 HB2 CYS 2 2HB CYS 2 1.893 5.955 -1.642 9 HB3 CYS 2 1HB CYS 2 0.890 5.658 -0.222 10 H ASN 3 H ASN 3 -2.586 5.855 -2.970 11 HA ASN 3 HA ASN 3 -4.031 5.672 -0.453 12 HB2 ASN 3 2HB ASN 3 -4.517 6.199 -3.185 13 HB3 ASN 3 1HB ASN 3 -5.485 4.773 -2.795 14 HD21 ASN 3 1HD2 ASN 3 -5.471 8.165 -2.642 15 HD22 ASN 3 2HD2 ASN 3 -6.710 8.366 -1.499 16 H CYS 4 H CYS 4 -3.466 3.790 0.698 17 HA CYS 4 HA CYS 4 -3.483 1.171 -0.700 18 HB2 CYS 4 2HB CYS 4 -2.599 0.405 1.485 19 HB3 CYS 4 1HB CYS 4 -1.695 1.791 0.873 20 H SER 5 H SER 5 -5.991 2.247 -0.752 21 HA SER 5 HA SER 5 -7.668 1.686 1.510 22 HB2 SER 5 2HB SER 5 -8.177 1.891 -1.473 23 HB3 SER 5 1HB SER 5 -9.452 1.863 -0.254 24 HG SER 5 HG SER 5 -7.586 3.837 -0.879 25 H SER 6 H SER 6 -6.012 -0.464 -0.523 26 HA SER 6 HA SER 6 -7.993 -2.638 0.095 27 HB2 SER 6 2HB SER 6 -6.425 -3.424 -2.085 28 HB3 SER 6 1HB SER 6 -8.089 -2.849 -2.151 29 HG SER 6 HG SER 6 -6.544 -1.660 -3.464 30 H LYS 7 H LYS 7 -7.103 -4.643 0.752 31 HA LYS 7 HA LYS 7 -4.670 -4.627 2.244 32 HB2 LYS 7 2HB LYS 7 -6.815 -6.218 2.086 33 HB3 LYS 7 1HB LYS 7 -5.758 -7.131 1.007 34 HG2 LYS 7 2HG LYS 7 -4.178 -7.542 2.692 35 HG3 LYS 7 1HG LYS 7 -4.757 -6.208 3.690 36 HD2 LYS 7 2HD LYS 7 -6.251 -7.535 4.732 37 HD3 LYS 7 1HD LYS 7 -6.874 -8.136 3.194 38 HE2 LYS 7 2HE LYS 7 -5.306 -9.904 3.110 39 HE3 LYS 7 1HE LYS 7 -4.239 -9.130 4.297 40 HZ1 LYS 7 3HZ LYS 7 -5.580 -9.693 6.024 41 HZ2 LYS 7 1HZ LYS 7 -5.962 -10.989 4.999 42 HZ3 LYS 7 2HZ LYS 7 -7.003 -9.650 5.094 43 H TRP 8 H TRP 8 -5.458 -5.690 -1.043 44 HA TRP 8 HA TRP 8 -3.019 -6.856 -1.852 45 HB2 TRP 8 2HB TRP 8 -5.382 -6.429 -2.976 46 HB3 TRP 8 1HB TRP 8 -4.586 -4.992 -3.621 47 HD1 TRP 8 HD TRP 8 -4.165 -8.823 -3.543 48 HE1 TRP 8 1HE TRP 8 -2.855 -9.528 -5.649 49 HE3 TRP 8 3HE TRP 8 -3.107 -4.229 -5.496 50 HZ2 TRP 8 2HZ TRP 8 -1.533 -8.301 -7.873 51 HZ3 TRP 8 3HZ TRP 8 -1.826 -4.024 -7.608 52 HH2 TRP 8 HH TRP 8 -1.038 -6.051 -8.798 53 H ALA 9 H ALA 9 -4.025 -3.419 -1.968 54 HA ALA 9 HA ALA 9 -1.522 -2.441 -3.019 55 HB1 ALA 9 1HB ALA 9 -3.371 -1.033 -3.282 56 HB2 ALA 9 2HB ALA 9 -2.553 -0.280 -1.914 57 HB3 ALA 9 3HB ALA 9 -3.947 -1.323 -1.641 58 H ARG 10 H ARG 10 -2.783 -2.838 0.289 59 HA ARG 10 HA ARG 10 -0.685 -1.488 1.682 60 HB2 ARG 10 2HB ARG 10 -2.581 -3.750 2.365 61 HB3 ARG 10 1HB ARG 10 -1.534 -2.989 3.562 62 HG2 ARG 10 2HG ARG 10 -2.540 -0.772 2.914 63 HG3 ARG 10 1HG ARG 10 -3.698 -1.654 1.918 64 HD2 ARG 10 2HD ARG 10 -3.990 -3.021 4.234 65 HD3 ARG 10 1HD ARG 10 -3.545 -1.428 4.879 66 HE ARG 10 HE ARG 10 -5.528 -1.328 2.724 67 HH11 ARG 10 1HH2 ARG 10 -4.919 -1.605 6.115 68 HH12 ARG 10 2HH2 ARG 10 -6.468 -0.980 6.572 69 HH21 ARG 10 1HH1 ARG 10 -7.546 -0.517 3.312 70 HH22 ARG 10 2HH1 ARG 10 -7.952 -0.363 4.989 71 H ASP 11 H ASP 11 -1.131 -5.003 1.093 72 HA ASP 11 HA ASP 11 1.442 -5.745 2.167 73 HB2 ASP 11 2HB ASP 11 -0.743 -6.995 0.528 74 HB3 ASP 11 1HB ASP 11 0.784 -7.863 0.729 75 H HIS 12 H HIS 12 0.622 -4.194 -0.736 76 HA HIS 12 HA HIS 12 3.040 -5.277 -2.134 77 HB2 HIS 12 2HB HIS 12 0.576 -3.792 -3.109 78 HB3 HIS 12 1HB HIS 12 1.896 -4.341 -4.150 79 HD1 HIS 12 1HD HIS 12 1.943 -6.953 -1.932 80 HD2 HIS 12 2HD HIS 12 -0.930 -5.819 -4.729 81 HE1 HIS 12 1HE HIS 12 0.543 -9.012 -2.399 82 H SER 13 H SER 13 1.560 -2.382 -0.814 83 HA SER 13 HA SER 13 3.854 -0.744 -1.834 84 HB2 SER 13 2HB SER 13 1.082 -0.047 -0.816 85 HB3 SER 13 1HB SER 13 2.292 1.153 -1.267 86 HG SER 13 HG SER 13 2.061 0.630 -3.328 87 H ARG 14 H ARG 14 4.810 0.787 -0.259 88 HA ARG 14 HA ARG 14 4.977 -0.412 2.445 89 HB2 ARG 14 2HB ARG 14 6.976 0.223 1.076 90 HB3 ARG 14 1HB ARG 14 6.460 1.907 1.164 91 HG2 ARG 14 2HG ARG 14 8.151 1.423 2.891 92 HG3 ARG 14 1HG ARG 14 6.599 1.822 3.628 93 HD2 ARG 14 2HD ARG 14 6.589 -0.989 3.166 94 HD3 ARG 14 1HD ARG 14 8.130 -0.587 3.947 95 HE ARG 14 HE ARG 14 5.469 -0.243 5.134 96 HH11 ARG 14 1HH2 ARG 14 8.788 0.727 5.065 97 HH12 ARG 14 2HH2 ARG 14 8.784 1.300 6.698 98 HH21 ARG 14 1HH1 ARG 14 5.457 0.516 7.260 99 HH22 ARG 14 2HH1 ARG 14 6.904 1.187 7.936 100 H CYS 15 H CYS 15 3.690 2.438 0.842 101 HA CYS 15 HA CYS 15 3.445 4.306 2.891 102 HB2 CYS 15 2HB CYS 15 1.236 4.842 1.703 103 HB3 CYS 15 1HB CYS 15 2.672 4.779 0.677 104 H CYS 16 H CYS 16 1.752 1.238 2.556 105 HA CYS 16 HA CYS 16 0.216 1.861 5.059 106 HB2 CYS 16 2HB CYS 16 -0.589 0.994 2.497 107 HB3 CYS 16 1HB CYS 16 -0.718 -0.427 3.537 108 HN1 NH2 17 H2 NH2 17 2.687 -1.375 4.862 109 HN2 NH2 17 H1 NH2 17 2.551 -0.291 3.563 Start of MODEL 3 1 H1 ALA 1 H ALA 1 -4.047 9.749 1.650 2 HA ALA 1 HA ALA 1 -2.658 8.233 3.728 3 HB1 ALA 1 1HB ALA 1 -4.989 8.093 3.819 4 HB2 ALA 1 2HB ALA 1 -4.592 6.599 2.969 5 HB3 ALA 1 3HB ALA 1 -5.149 8.008 2.065 6 H CYS 2 H CYS 2 -1.645 8.653 0.734 7 HA CYS 2 HA CYS 2 -0.259 7.357 -0.689 8 HB2 CYS 2 2HB CYS 2 0.144 6.486 1.850 9 HB3 CYS 2 1HB CYS 2 -0.479 5.006 1.120 10 H ASN 3 H ASN 3 -3.366 7.085 -0.458 11 HA ASN 3 HA ASN 3 -5.067 5.735 -1.395 12 HB2 ASN 3 2HB ASN 3 -3.439 4.709 -3.562 13 HB3 ASN 3 1HB ASN 3 -4.700 5.939 -3.610 14 HD21 ASN 3 1HD2 ASN 3 -3.799 8.154 -2.495 15 HD22 ASN 3 2HD2 ASN 3 -2.277 8.638 -3.071 16 H CYS 4 H CYS 4 -5.139 4.083 0.263 17 HA CYS 4 HA CYS 4 -4.105 1.456 -0.685 18 HB2 CYS 4 2HB CYS 4 -3.524 2.850 1.936 19 HB3 CYS 4 1HB CYS 4 -3.379 1.097 1.773 20 H SER 5 H SER 5 -6.673 1.854 -1.032 21 HA SER 5 HA SER 5 -8.279 1.368 1.384 22 HB2 SER 5 2HB SER 5 -8.682 2.620 -0.991 23 HB3 SER 5 1HB SER 5 -9.408 1.050 -1.344 24 HG SER 5 HG SER 5 -11.034 2.054 -0.372 25 H SER 6 H SER 6 -6.386 -0.618 -0.515 26 HA SER 6 HA SER 6 -8.146 -2.982 0.060 27 HB2 SER 6 2HB SER 6 -6.524 -3.650 -2.096 28 HB3 SER 6 1HB SER 6 -8.217 -3.181 -2.196 29 HG SER 6 HG SER 6 -7.519 -1.016 -2.414 30 H LYS 7 H LYS 7 -7.040 -4.849 0.788 31 HA LYS 7 HA LYS 7 -4.579 -4.492 2.212 32 HB2 LYS 7 2HB LYS 7 -6.228 -6.178 2.800 33 HB3 LYS 7 1HB LYS 7 -6.100 -6.913 1.201 34 HG2 LYS 7 2HG LYS 7 -3.654 -6.636 2.916 35 HG3 LYS 7 1HG LYS 7 -4.774 -7.971 3.195 36 HD2 LYS 7 2HD LYS 7 -4.500 -8.007 0.452 37 HD3 LYS 7 1HD LYS 7 -2.881 -7.547 0.981 38 HE2 LYS 7 2HE LYS 7 -2.564 -9.541 2.179 39 HE3 LYS 7 1HE LYS 7 -4.306 -9.844 2.323 40 HZ1 LYS 7 3HZ LYS 7 -4.028 -11.129 0.521 41 HZ2 LYS 7 1HZ LYS 7 -2.520 -10.450 0.139 42 HZ3 LYS 7 2HZ LYS 7 -3.949 -9.671 -0.351 43 H TRP 8 H TRP 8 -5.397 -5.806 -0.967 44 HA TRP 8 HA TRP 8 -2.914 -6.897 -1.765 45 HB2 TRP 8 2HB TRP 8 -5.326 -6.711 -2.827 46 HB3 TRP 8 1HB TRP 8 -4.665 -5.259 -3.584 47 HD1 TRP 8 HD TRP 8 -4.037 -9.052 -3.362 48 HE1 TRP 8 1HE TRP 8 -2.759 -9.779 -5.482 49 HE3 TRP 8 3HE TRP 8 -3.204 -4.490 -5.486 50 HZ2 TRP 8 2HZ TRP 8 -1.543 -8.577 -7.780 51 HZ3 TRP 8 3HZ TRP 8 -1.984 -4.305 -7.639 52 HH2 TRP 8 HH TRP 8 -1.153 -6.342 -8.785 53 H ALA 9 H ALA 9 -4.140 -3.554 -1.964 54 HA ALA 9 HA ALA 9 -1.739 -2.488 -3.208 55 HB1 ALA 9 1HB ALA 9 -3.162 -0.754 -3.469 56 HB2 ALA 9 2HB ALA 9 -3.339 -0.579 -1.723 57 HB3 ALA 9 3HB ALA 9 -4.375 -1.701 -2.606 58 H ARG 10 H ARG 10 -2.872 -2.851 0.136 59 HA ARG 10 HA ARG 10 -0.888 -1.129 1.336 60 HB2 ARG 10 2HB ARG 10 -2.665 -3.383 2.283 61 HB3 ARG 10 1HB ARG 10 -1.611 -2.496 3.384 62 HG2 ARG 10 2HG ARG 10 -2.692 -0.380 2.719 63 HG3 ARG 10 1HG ARG 10 -3.754 -1.268 1.626 64 HD2 ARG 10 2HD ARG 10 -3.896 -2.547 4.174 65 HD3 ARG 10 1HD ARG 10 -4.121 -0.804 4.424 66 HE ARG 10 HE ARG 10 -5.583 -1.935 2.137 67 HH11 ARG 10 1HH2 ARG 10 -5.581 -1.079 5.487 68 HH12 ARG 10 2HH2 ARG 10 -7.302 -0.918 5.576 69 HH21 ARG 10 1HH1 ARG 10 -7.827 -1.721 2.250 70 HH22 ARG 10 2HH1 ARG 10 -8.569 -1.279 3.750 71 H ASP 11 H ASP 11 -1.146 -4.699 1.479 72 HA ASP 11 HA ASP 11 1.453 -5.177 2.498 73 HB2 ASP 11 2HB ASP 11 -0.731 -6.653 1.151 74 HB3 ASP 11 1HB ASP 11 0.859 -7.419 1.061 75 H HIS 12 H HIS 12 0.441 -4.387 -0.753 76 HA HIS 12 HA HIS 12 2.978 -5.348 -1.938 77 HB2 HIS 12 2HB HIS 12 0.513 -3.937 -3.010 78 HB3 HIS 12 1HB HIS 12 1.869 -4.446 -4.021 79 HD1 HIS 12 1HD HIS 12 1.928 -7.029 -1.740 80 HD2 HIS 12 2HD HIS 12 -0.856 -6.031 -4.679 81 HE1 HIS 12 1HE HIS 12 0.607 -9.136 -2.224 82 H SER 13 H SER 13 1.729 -2.478 -0.502 83 HA SER 13 HA SER 13 3.717 -0.751 -1.911 84 HB2 SER 13 2HB SER 13 2.375 1.063 -0.855 85 HB3 SER 13 1HB SER 13 1.374 -0.021 -1.817 86 HG SER 13 HG SER 13 0.366 -0.581 -0.064 87 H ARG 14 H ARG 14 4.504 1.064 -0.184 88 HA ARG 14 HA ARG 14 5.767 -0.479 2.045 89 HB2 ARG 14 2HB ARG 14 6.567 1.648 0.157 90 HB3 ARG 14 1HB ARG 14 7.132 1.890 1.811 91 HG2 ARG 14 2HG ARG 14 7.727 -0.711 1.571 92 HG3 ARG 14 1HG ARG 14 7.825 -0.263 -0.133 93 HD2 ARG 14 2HD ARG 14 9.167 1.809 1.196 94 HD3 ARG 14 1HD ARG 14 9.696 0.330 2.020 95 HE ARG 14 HE ARG 14 10.678 -0.412 -0.010 96 HH11 ARG 14 1HH2 ARG 14 8.585 2.297 -0.479 97 HH12 ARG 14 2HH2 ARG 14 9.064 2.545 -2.122 98 HH21 ARG 14 1HH1 ARG 14 11.302 -0.101 -2.156 99 HH22 ARG 14 2HH1 ARG 14 10.599 1.191 -3.072 100 H CYS 15 H CYS 15 4.522 2.819 1.370 101 HA CYS 15 HA CYS 15 4.450 3.768 4.026 102 HB2 CYS 15 2HB CYS 15 2.595 5.226 3.077 103 HB3 CYS 15 1HB CYS 15 4.076 5.192 2.114 104 H CYS 16 H CYS 16 2.276 1.549 2.365 105 HA CYS 16 HA CYS 16 0.410 1.566 4.697 106 HB2 CYS 16 2HB CYS 16 0.168 0.269 1.966 107 HB3 CYS 16 1HB CYS 16 -1.126 0.542 3.129 108 HN1 NH2 17 H2 NH2 17 0.810 -1.938 5.446 109 HN2 NH2 17 H1 NH2 17 -0.285 -0.641 5.514 Start of MODEL 4 1 H1 ALA 1 H ALA 1 -1.071 11.123 1.377 2 HA ALA 1 HA ALA 1 -1.105 8.378 1.918 3 HB1 ALA 1 1HB ALA 1 -2.939 10.514 1.266 4 HB2 ALA 1 2HB ALA 1 -3.227 9.076 2.248 5 HB3 ALA 1 3HB ALA 1 -3.474 9.016 0.501 6 H CYS 2 H CYS 2 -1.485 6.511 0.602 7 HA CYS 2 HA CYS 2 -0.900 6.899 -2.308 8 HB2 CYS 2 2HB CYS 2 0.212 4.699 -2.134 9 HB3 CYS 2 1HB CYS 2 0.886 5.832 -0.962 10 H ASN 3 H ASN 3 -3.535 6.665 -0.709 11 HA ASN 3 HA ASN 3 -5.612 5.558 -0.943 12 HB2 ASN 3 2HB ASN 3 -5.167 6.522 -3.194 13 HB3 ASN 3 1HB ASN 3 -4.364 5.017 -3.658 14 HD21 ASN 3 1HD2 ASN 3 -7.492 6.527 -3.101 15 HD22 ASN 3 2HD2 ASN 3 -8.431 5.202 -3.593 16 H CYS 4 H CYS 4 -3.848 3.948 0.452 17 HA CYS 4 HA CYS 4 -3.742 1.284 -0.829 18 HB2 CYS 4 2HB CYS 4 -2.570 0.720 1.295 19 HB3 CYS 4 1HB CYS 4 -1.880 2.144 0.514 20 H SER 5 H SER 5 -6.372 2.316 -0.434 21 HA SER 5 HA SER 5 -7.623 1.400 1.982 22 HB2 SER 5 2HB SER 5 -8.276 2.713 -0.433 23 HB3 SER 5 1HB SER 5 -9.331 1.301 -0.356 24 HG SER 5 HG SER 5 -9.077 3.468 1.423 25 H SER 6 H SER 6 -6.201 -0.378 -0.524 26 HA SER 6 HA SER 6 -7.990 -2.736 -0.050 27 HB2 SER 6 2HB SER 6 -6.288 -3.271 -2.187 28 HB3 SER 6 1HB SER 6 -7.951 -2.700 -2.314 29 HG SER 6 HG SER 6 -6.895 -1.136 -3.332 30 H LYS 7 H LYS 7 -7.019 -4.734 0.500 31 HA LYS 7 HA LYS 7 -4.625 -4.689 2.091 32 HB2 LYS 7 2HB LYS 7 -6.438 -6.300 2.388 33 HB3 LYS 7 1HB LYS 7 -6.204 -6.906 0.748 34 HG2 LYS 7 2HG LYS 7 -4.237 -8.016 1.290 35 HG3 LYS 7 1HG LYS 7 -3.876 -6.934 2.637 36 HD2 LYS 7 2HD LYS 7 -5.286 -8.049 4.095 37 HD3 LYS 7 1HD LYS 7 -6.341 -8.619 2.801 38 HE2 LYS 7 2HE LYS 7 -5.119 -10.521 2.495 39 HE3 LYS 7 1HE LYS 7 -3.577 -9.655 2.646 40 HZ1 LYS 7 3HZ LYS 7 -4.106 -9.408 5.059 41 HZ2 LYS 7 1HZ LYS 7 -3.799 -11.004 4.571 42 HZ3 LYS 7 2HZ LYS 7 -5.397 -10.492 4.837 43 H TRP 8 H TRP 8 -5.326 -5.553 -1.260 44 HA TRP 8 HA TRP 8 -2.859 -6.734 -2.010 45 HB2 TRP 8 2HB TRP 8 -5.136 -6.448 -3.214 46 HB3 TRP 8 1HB TRP 8 -4.524 -4.870 -3.709 47 HD1 TRP 8 HD TRP 8 -3.581 -8.605 -3.957 48 HE1 TRP 8 1HE TRP 8 -2.189 -8.936 -6.103 49 HE3 TRP 8 3HE TRP 8 -3.178 -3.755 -5.503 50 HZ2 TRP 8 2HZ TRP 8 -1.055 -7.350 -8.200 51 HZ3 TRP 8 3HZ TRP 8 -1.939 -3.193 -7.576 52 HH2 TRP 8 HH TRP 8 -0.879 -4.982 -8.925 53 H ALA 9 H ALA 9 -3.913 -3.346 -1.960 54 HA ALA 9 HA ALA 9 -1.378 -2.316 -2.987 55 HB1 ALA 9 1HB ALA 9 -2.526 -0.302 -2.978 56 HB2 ALA 9 2HB ALA 9 -3.345 -0.660 -1.456 57 HB3 ALA 9 3HB ALA 9 -3.890 -1.420 -2.953 58 H ARG 10 H ARG 10 -2.832 -2.721 0.232 59 HA ARG 10 HA ARG 10 -0.949 -1.159 1.715 60 HB2 ARG 10 2HB ARG 10 -2.707 -3.539 2.353 61 HB3 ARG 10 1HB ARG 10 -1.823 -2.640 3.587 62 HG2 ARG 10 2HG ARG 10 -3.113 -0.734 3.322 63 HG3 ARG 10 1HG ARG 10 -3.515 -1.114 1.647 64 HD2 ARG 10 2HD ARG 10 -5.455 -1.405 3.219 65 HD3 ARG 10 1HD ARG 10 -5.020 -2.909 2.395 66 HE ARG 10 HE ARG 10 -3.548 -2.560 4.875 67 HH11 ARG 10 1HH2 ARG 10 -6.525 -3.559 3.434 68 HH12 ARG 10 2HH2 ARG 10 -6.915 -4.668 4.705 69 HH21 ARG 10 1HH1 ARG 10 -4.045 -4.006 6.533 70 HH22 ARG 10 2HH1 ARG 10 -5.514 -4.920 6.458 71 H ASP 11 H ASP 11 -1.037 -4.697 1.112 72 HA ASP 11 HA ASP 11 1.503 -5.159 2.447 73 HB2 ASP 11 2HB ASP 11 -0.605 -6.635 1.003 74 HB3 ASP 11 1HB ASP 11 1.008 -7.343 0.857 75 H HIS 12 H HIS 12 0.488 -4.929 -0.969 76 HA HIS 12 HA HIS 12 3.114 -5.504 -2.043 77 HB2 HIS 12 2HB HIS 12 0.686 -4.096 -3.194 78 HB3 HIS 12 1HB HIS 12 2.030 -4.749 -4.138 79 HD1 HIS 12 1HD HIS 12 1.832 -7.119 -1.609 80 HD2 HIS 12 2HD HIS 12 -0.683 -6.264 -4.817 81 HE1 HIS 12 1HE HIS 12 0.455 -9.205 -2.011 82 H SER 13 H SER 13 1.707 -2.677 -0.643 83 HA SER 13 HA SER 13 3.838 -0.966 -1.879 84 HB2 SER 13 2HB SER 13 1.237 -0.572 -2.071 85 HB3 SER 13 1HB SER 13 1.408 0.059 -0.436 86 HG SER 13 HG SER 13 3.335 1.186 -1.615 87 H ARG 14 H ARG 14 4.962 0.502 -0.443 88 HA ARG 14 HA ARG 14 5.153 -0.520 2.349 89 HB2 ARG 14 2HB ARG 14 6.881 1.198 0.549 90 HB3 ARG 14 1HB ARG 14 7.266 0.912 2.247 91 HG2 ARG 14 2HG ARG 14 6.705 -1.630 1.233 92 HG3 ARG 14 1HG ARG 14 7.635 -0.846 -0.045 93 HD2 ARG 14 2HD ARG 14 8.958 -0.112 2.316 94 HD3 ARG 14 1HD ARG 14 8.560 -1.828 2.533 95 HE ARG 14 HE ARG 14 10.373 -0.741 0.513 96 HH11 ARG 14 1HH2 ARG 14 8.181 -3.261 1.390 97 HH12 ARG 14 2HH2 ARG 14 8.911 -4.434 0.347 98 HH21 ARG 14 1HH1 ARG 14 11.332 -2.265 -0.852 99 HH22 ARG 14 2HH1 ARG 14 10.691 -3.872 -0.920 100 H CYS 15 H CYS 15 3.073 1.470 1.144 101 HA CYS 15 HA CYS 15 3.647 3.820 2.899 102 HB2 CYS 15 2HB CYS 15 1.910 4.893 1.487 103 HB3 CYS 15 1HB CYS 15 3.204 4.200 0.502 104 H CYS 16 H CYS 16 1.815 0.947 2.820 105 HA CYS 16 HA CYS 16 -0.020 2.039 4.928 106 HB2 CYS 16 2HB CYS 16 -0.705 1.189 2.381 107 HB3 CYS 16 1HB CYS 16 -0.995 -0.251 3.364 108 HN1 NH2 17 H2 NH2 17 0.824 -0.687 7.005 109 HN2 NH2 17 H1 NH2 17 0.180 0.877 6.865 Start of MODEL 5 1 H1 ALA 1 H ALA 1 -2.166 11.710 -3.020 2 HA ALA 1 HA ALA 1 -0.487 10.337 -1.758 3 HB1 ALA 1 1HB ALA 1 -3.353 10.543 -0.942 4 HB2 ALA 1 2HB ALA 1 -1.921 11.238 -0.183 5 HB3 ALA 1 3HB ALA 1 -2.303 9.532 0.049 6 H CYS 2 H CYS 2 0.038 8.179 -0.976 7 HA CYS 2 HA CYS 2 -0.401 6.047 -2.791 8 HB2 CYS 2 2HB CYS 2 1.389 6.365 -1.007 9 HB3 CYS 2 1HB CYS 2 0.192 5.830 0.173 10 H ASN 3 H ASN 3 -2.718 5.895 -3.169 11 HA ASN 3 HA ASN 3 -4.644 5.518 -1.060 12 HB2 ASN 3 2HB ASN 3 -4.693 6.035 -3.720 13 HB3 ASN 3 1HB ASN 3 -5.092 4.315 -3.740 14 HD21 ASN 3 1HD2 ASN 3 -6.638 7.178 -3.820 15 HD22 ASN 3 2HD2 ASN 3 -8.027 6.814 -2.915 16 H CYS 4 H CYS 4 -4.052 3.828 0.352 17 HA CYS 4 HA CYS 4 -3.690 1.116 -0.875 18 HB2 CYS 4 2HB CYS 4 -2.491 0.616 1.213 19 HB3 CYS 4 1HB CYS 4 -1.829 2.072 0.463 20 H SER 5 H SER 5 -6.280 2.049 -0.706 21 HA SER 5 HA SER 5 -7.593 1.398 1.797 22 HB2 SER 5 2HB SER 5 -8.254 2.892 -0.263 23 HB3 SER 5 1HB SER 5 -8.915 1.385 -0.900 24 HG SER 5 HG SER 5 -10.044 1.214 1.150 25 H SER 6 H SER 6 -6.055 -0.662 -0.291 26 HA SER 6 HA SER 6 -7.965 -2.890 0.345 27 HB2 SER 6 2HB SER 6 -6.443 -3.416 -2.022 28 HB3 SER 6 1HB SER 6 -8.186 -3.225 -1.873 29 HG SER 6 HG SER 6 -6.346 -1.528 -2.884 30 H LYS 7 H LYS 7 -6.943 -4.944 0.714 31 HA LYS 7 HA LYS 7 -4.457 -4.935 2.102 32 HB2 LYS 7 2HB LYS 7 -6.407 -6.635 2.039 33 HB3 LYS 7 1HB LYS 7 -5.632 -7.275 0.588 34 HG2 LYS 7 2HG LYS 7 -3.491 -7.134 2.252 35 HG3 LYS 7 1HG LYS 7 -4.774 -7.452 3.419 36 HD2 LYS 7 2HD LYS 7 -5.506 -9.395 2.079 37 HD3 LYS 7 1HD LYS 7 -4.202 -9.088 0.931 38 HE2 LYS 7 2HE LYS 7 -2.547 -9.370 2.793 39 HE3 LYS 7 1HE LYS 7 -3.889 -9.820 3.865 40 HZ1 LYS 7 3HZ LYS 7 -3.057 -11.171 1.354 41 HZ2 LYS 7 1HZ LYS 7 -4.524 -11.494 2.144 42 HZ3 LYS 7 2HZ LYS 7 -3.051 -11.820 2.925 43 H TRP 8 H TRP 8 -5.292 -5.629 -1.268 44 HA TRP 8 HA TRP 8 -2.811 -6.565 -2.249 45 HB2 TRP 8 2HB TRP 8 -5.125 -6.340 -3.344 46 HB3 TRP 8 1HB TRP 8 -4.704 -4.656 -3.647 47 HD1 TRP 8 HD TRP 8 -3.309 -8.188 -4.375 48 HE1 TRP 8 1HE TRP 8 -2.052 -8.101 -6.626 49 HE3 TRP 8 3HE TRP 8 -3.705 -3.205 -5.415 50 HZ2 TRP 8 2HZ TRP 8 -1.313 -6.171 -8.606 51 HZ3 TRP 8 3HZ TRP 8 -2.719 -2.269 -7.486 52 HH2 TRP 8 HH TRP 8 -1.524 -3.744 -9.081 53 H ALA 9 H ALA 9 -4.058 -3.237 -1.989 54 HA ALA 9 HA ALA 9 -1.617 -1.999 -2.970 55 HB1 ALA 9 1HB ALA 9 -3.918 -0.896 -1.325 56 HB2 ALA 9 2HB ALA 9 -3.908 -1.035 -3.083 57 HB3 ALA 9 3HB ALA 9 -2.778 0.054 -2.279 58 H ARG 10 H ARG 10 -2.893 -2.757 0.257 59 HA ARG 10 HA ARG 10 -0.948 -1.251 1.755 60 HB2 ARG 10 2HB ARG 10 -2.668 -3.665 2.393 61 HB3 ARG 10 1HB ARG 10 -1.807 -2.713 3.601 62 HG2 ARG 10 2HG ARG 10 -3.190 -0.875 3.344 63 HG3 ARG 10 1HG ARG 10 -3.589 -1.277 1.675 64 HD2 ARG 10 2HD ARG 10 -5.522 -1.664 3.206 65 HD3 ARG 10 1HD ARG 10 -4.969 -3.178 2.468 66 HE ARG 10 HE ARG 10 -3.535 -2.677 4.914 67 HH11 ARG 10 1HH2 ARG 10 -6.568 -3.693 3.609 68 HH12 ARG 10 2HH2 ARG 10 -6.969 -4.683 4.971 69 HH21 ARG 10 1HH1 ARG 10 -4.050 -3.960 6.696 70 HH22 ARG 10 2HH1 ARG 10 -5.546 -4.832 6.719 71 H ASP 11 H ASP 11 -1.208 -4.805 1.310 72 HA ASP 11 HA ASP 11 1.354 -5.407 2.414 73 HB2 ASP 11 2HB ASP 11 -0.839 -6.705 0.968 74 HB3 ASP 11 1HB ASP 11 0.733 -7.428 0.611 75 H HIS 12 H HIS 12 0.373 -4.606 -0.904 76 HA HIS 12 HA HIS 12 2.929 -5.355 -2.084 77 HB2 HIS 12 2HB HIS 12 0.556 -3.704 -2.996 78 HB3 HIS 12 1HB HIS 12 1.907 -4.136 -4.049 79 HD1 HIS 12 1HD HIS 12 1.699 -6.939 -1.969 80 HD2 HIS 12 2HD HIS 12 -0.723 -5.566 -5.071 81 HE1 HIS 12 1HE HIS 12 0.369 -8.937 -2.776 82 H SER 13 H SER 13 1.405 -2.220 -1.226 83 HA SER 13 HA SER 13 3.933 -0.803 -1.855 84 HB2 SER 13 2HB SER 13 1.160 0.035 -0.967 85 HB3 SER 13 1HB SER 13 2.469 1.179 -1.244 86 HG SER 13 HG SER 13 2.418 0.747 -3.356 87 H ARG 14 H ARG 14 5.225 0.185 -0.267 88 HA ARG 14 HA ARG 14 4.914 -0.840 2.485 89 HB2 ARG 14 2HB ARG 14 6.997 0.866 1.081 90 HB3 ARG 14 1HB ARG 14 7.164 0.231 2.718 91 HG2 ARG 14 2HG ARG 14 8.280 -1.386 1.442 92 HG3 ARG 14 1HG ARG 14 6.666 -2.080 1.599 93 HD2 ARG 14 2HD ARG 14 6.218 -1.841 -0.629 94 HD3 ARG 14 1HD ARG 14 7.009 -0.253 -0.710 95 HE ARG 14 HE ARG 14 9.024 -2.198 -0.225 96 HH11 ARG 14 1HH2 ARG 14 6.743 -1.244 -2.638 97 HH12 ARG 14 2HH2 ARG 14 7.709 -1.810 -3.959 98 HH21 ARG 14 1HH1 ARG 14 10.291 -2.941 -1.942 99 HH22 ARG 14 2HH1 ARG 14 9.714 -2.770 -3.567 100 H CYS 15 H CYS 15 3.407 1.592 0.979 101 HA CYS 15 HA CYS 15 3.971 3.794 2.849 102 HB2 CYS 15 2HB CYS 15 2.411 4.994 1.444 103 HB3 CYS 15 1HB CYS 15 3.426 4.005 0.388 104 H CYS 16 H CYS 16 1.686 1.156 2.577 105 HA CYS 16 HA CYS 16 -0.046 2.382 4.680 106 HB2 CYS 16 2HB CYS 16 -0.639 1.126 2.329 107 HB3 CYS 16 1HB CYS 16 -0.720 -0.233 3.456 108 HN1 NH2 17 H2 NH2 17 1.574 -1.311 5.583 109 HN2 NH2 17 H1 NH2 17 1.286 -0.907 3.960 Start of MODEL 6 1 H1 ALA 1 H ALA 1 -0.581 10.329 -4.431 2 HA ALA 1 HA ALA 1 0.654 9.142 -2.121 3 HB1 ALA 1 1HB ALA 1 -1.265 10.851 -2.358 4 HB2 ALA 1 2HB ALA 1 -1.447 9.621 -1.107 5 HB3 ALA 1 3HB ALA 1 -2.308 9.458 -2.637 6 H CYS 2 H CYS 2 0.953 6.975 -1.768 7 HA CYS 2 HA CYS 2 -0.050 4.902 -3.455 8 HB2 CYS 2 2HB CYS 2 0.760 3.459 -1.554 9 HB3 CYS 2 1HB CYS 2 1.935 4.672 -2.062 10 H ASN 3 H ASN 3 -2.284 4.815 -3.675 11 HA ASN 3 HA ASN 3 -4.187 5.250 -1.579 12 HB2 ASN 3 2HB ASN 3 -4.064 4.230 -4.355 13 HB3 ASN 3 1HB ASN 3 -5.446 3.663 -3.413 14 HD21 ASN 3 1HD2 ASN 3 -3.695 6.740 -4.130 15 HD22 ASN 3 2HD2 ASN 3 -5.092 7.704 -4.132 16 H CYS 4 H CYS 4 -4.301 3.964 0.225 17 HA CYS 4 HA CYS 4 -3.690 1.051 -0.016 18 HB2 CYS 4 2HB CYS 4 -4.171 2.697 2.482 19 HB3 CYS 4 1HB CYS 4 -3.288 1.176 2.339 20 H SER 5 H SER 5 -6.138 1.766 -1.147 21 HA SER 5 HA SER 5 -8.296 1.509 0.820 22 HB2 SER 5 2HB SER 5 -8.010 2.604 -1.666 23 HB3 SER 5 1HB SER 5 -8.800 1.078 -2.067 24 HG SER 5 HG SER 5 -10.530 1.658 -0.913 25 H SER 6 H SER 6 -6.139 -0.720 -0.128 26 HA SER 6 HA SER 6 -8.040 -2.947 0.282 27 HB2 SER 6 2HB SER 6 -6.619 -3.794 -1.946 28 HB3 SER 6 1HB SER 6 -8.286 -3.228 -1.951 29 HG SER 6 HG SER 6 -6.858 -2.102 -3.417 30 H LYS 7 H LYS 7 -6.987 -4.819 1.028 31 HA LYS 7 HA LYS 7 -4.483 -4.598 2.344 32 HB2 LYS 7 2HB LYS 7 -6.090 -6.289 2.931 33 HB3 LYS 7 1HB LYS 7 -6.127 -6.909 1.280 34 HG2 LYS 7 2HG LYS 7 -3.439 -6.881 2.454 35 HG3 LYS 7 1HG LYS 7 -4.569 -7.927 3.312 36 HD2 LYS 7 2HD LYS 7 -5.225 -8.744 0.909 37 HD3 LYS 7 1HD LYS 7 -3.659 -8.077 0.452 38 HE2 LYS 7 2HE LYS 7 -2.930 -10.184 1.045 39 HE3 LYS 7 1HE LYS 7 -2.939 -9.479 2.672 40 HZ1 LYS 7 3HZ LYS 7 -4.686 -10.708 3.255 41 HZ2 LYS 7 1HZ LYS 7 -4.449 -11.607 1.836 42 HZ3 LYS 7 2HZ LYS 7 -5.547 -10.311 1.845 43 H TRP 8 H TRP 8 -5.355 -5.817 -0.868 44 HA TRP 8 HA TRP 8 -2.849 -6.852 -1.702 45 HB2 TRP 8 2HB TRP 8 -5.298 -6.733 -2.721 46 HB3 TRP 8 1HB TRP 8 -4.664 -5.292 -3.522 47 HD1 TRP 8 HD TRP 8 -3.952 -9.060 -3.182 48 HE1 TRP 8 1HE TRP 8 -2.685 -9.835 -5.288 49 HE3 TRP 8 3HE TRP 8 -3.277 -4.566 -5.493 50 HZ2 TRP 8 2HZ TRP 8 -1.536 -8.694 -7.649 51 HZ3 TRP 8 3HZ TRP 8 -2.094 -4.434 -7.672 52 HH2 TRP 8 HH TRP 8 -1.224 -6.492 -8.751 53 H ALA 9 H ALA 9 -4.214 -3.568 -1.976 54 HA ALA 9 HA ALA 9 -1.903 -2.379 -3.235 55 HB1 ALA 9 1HB ALA 9 -3.231 -0.366 -1.895 56 HB2 ALA 9 2HB ALA 9 -4.480 -1.606 -2.034 57 HB3 ALA 9 3HB ALA 9 -3.688 -0.983 -3.482 58 H ARG 10 H ARG 10 -2.955 -2.686 0.157 59 HA ARG 10 HA ARG 10 -0.872 -1.065 1.298 60 HB2 ARG 10 2HB ARG 10 -2.689 -3.268 2.299 61 HB3 ARG 10 1HB ARG 10 -1.620 -2.357 3.368 62 HG2 ARG 10 2HG ARG 10 -2.846 -0.432 3.177 63 HG3 ARG 10 1HG ARG 10 -3.313 -0.768 1.514 64 HD2 ARG 10 2HD ARG 10 -5.252 -0.920 3.089 65 HD3 ARG 10 1HD ARG 10 -4.918 -2.473 2.300 66 HE ARG 10 HE ARG 10 -3.361 -2.270 4.700 67 HH11 ARG 10 1HH2 ARG 10 -6.583 -2.707 3.526 68 HH12 ARG 10 2HH2 ARG 10 -7.101 -3.607 4.912 69 HH21 ARG 10 1HH1 ARG 10 -4.025 -3.448 6.504 70 HH22 ARG 10 2HH1 ARG 10 -5.655 -4.029 6.594 71 H ASP 11 H ASP 11 -1.239 -4.622 1.565 72 HA ASP 11 HA ASP 11 1.317 -5.238 2.497 73 HB2 ASP 11 2HB ASP 11 -0.918 -6.541 1.191 74 HB3 ASP 11 1HB ASP 11 0.609 -7.245 0.645 75 H HIS 12 H HIS 12 0.370 -4.263 -0.738 76 HA HIS 12 HA HIS 12 3.004 -5.021 -1.867 77 HB2 HIS 12 2HB HIS 12 0.509 -3.733 -3.027 78 HB3 HIS 12 1HB HIS 12 1.911 -4.247 -3.973 79 HD1 HIS 12 1HD HIS 12 2.013 -6.760 -1.670 80 HD2 HIS 12 2HD HIS 12 -0.818 -5.904 -4.608 81 HE1 HIS 12 1HE HIS 12 0.765 -8.919 -2.113 82 H SER 13 H SER 13 1.477 -2.294 -0.424 83 HA SER 13 HA SER 13 3.382 -0.388 -1.709 84 HB2 SER 13 2HB SER 13 0.910 -0.063 0.022 85 HB3 SER 13 1HB SER 13 1.862 1.284 -0.595 86 HG SER 13 HG SER 13 1.488 0.197 -2.723 87 H ARG 14 H ARG 14 4.982 0.619 -0.473 88 HA ARG 14 HA ARG 14 5.769 -0.593 2.037 89 HB2 ARG 14 2HB ARG 14 6.736 1.324 0.061 90 HB3 ARG 14 1HB ARG 14 7.139 1.822 1.705 91 HG2 ARG 14 2HG ARG 14 7.557 -1.046 1.217 92 HG3 ARG 14 1HG ARG 14 8.571 -0.005 0.217 93 HD2 ARG 14 2HD ARG 14 8.332 0.152 3.247 94 HD3 ARG 14 1HD ARG 14 9.720 -0.485 2.343 95 HE ARG 14 HE ARG 14 9.042 2.337 2.650 96 HH11 ARG 14 1HH2 ARG 14 10.494 -0.082 0.654 97 HH12 ARG 14 2HH2 ARG 14 11.553 1.032 -0.144 98 HH21 ARG 14 1HH1 ARG 14 10.421 3.792 1.622 99 HH22 ARG 14 2HH1 ARG 14 11.512 3.223 0.403 100 H CYS 15 H CYS 15 4.329 2.553 1.162 101 HA CYS 15 HA CYS 15 4.355 3.759 3.727 102 HB2 CYS 15 2HB CYS 15 2.664 5.202 2.767 103 HB3 CYS 15 1HB CYS 15 3.777 4.751 1.471 104 H CYS 16 H CYS 16 2.230 1.297 2.367 105 HA CYS 16 HA CYS 16 0.728 1.236 4.961 106 HB2 CYS 16 2HB CYS 16 -0.112 0.797 2.083 107 HB3 CYS 16 1HB CYS 16 -1.129 0.355 3.455 108 HN1 NH2 17 H2 NH2 17 2.747 -1.971 4.008 109 HN2 NH2 17 H1 NH2 17 3.197 -0.346 3.811 Start of MODEL 7 1 H1 ALA 1 H ALA 1 -2.280 11.335 -1.741 2 HA ALA 1 HA ALA 1 -0.259 9.892 -0.052 3 HB1 ALA 1 1HB ALA 1 -2.068 10.974 1.228 4 HB2 ALA 1 2HB ALA 1 -2.221 9.219 1.315 5 HB3 ALA 1 3HB ALA 1 -3.270 10.144 0.240 6 H CYS 2 H CYS 2 -0.127 7.641 -0.366 7 HA CYS 2 HA CYS 2 -1.130 6.583 -2.887 8 HB2 CYS 2 2HB CYS 2 0.055 4.544 -2.073 9 HB3 CYS 2 1HB CYS 2 1.053 5.990 -1.917 10 H ASN 3 H ASN 3 -3.486 6.773 -2.539 11 HA ASN 3 HA ASN 3 -5.053 5.838 -0.464 12 HB2 ASN 3 2HB ASN 3 -5.494 6.711 -2.964 13 HB3 ASN 3 1HB ASN 3 -5.819 4.995 -3.223 14 HD21 ASN 3 1HD2 ASN 3 -7.261 4.044 -1.269 15 HD22 ASN 3 2HD2 ASN 3 -8.597 5.004 -0.850 16 H CYS 4 H CYS 4 -4.314 4.019 0.649 17 HA CYS 4 HA CYS 4 -4.049 1.462 -0.889 18 HB2 CYS 4 2HB CYS 4 -2.798 0.753 1.159 19 HB3 CYS 4 1HB CYS 4 -2.101 2.183 0.391 20 H SER 5 H SER 5 -6.624 2.173 -0.582 21 HA SER 5 HA SER 5 -7.839 1.373 1.925 22 HB2 SER 5 2HB SER 5 -8.580 2.341 -0.728 23 HB3 SER 5 1HB SER 5 -9.737 1.162 -0.106 24 HG SER 5 HG SER 5 -9.706 2.441 1.866 25 H SER 6 H SER 6 -6.198 -0.550 -0.201 26 HA SER 6 HA SER 6 -7.995 -2.887 0.359 27 HB2 SER 6 2HB SER 6 -6.368 -3.315 -1.949 28 HB3 SER 6 1HB SER 6 -8.122 -3.182 -1.871 29 HG SER 6 HG SER 6 -6.911 -1.588 -3.199 30 H LYS 7 H LYS 7 -6.889 -4.887 0.732 31 HA LYS 7 HA LYS 7 -4.388 -4.744 2.150 32 HB2 LYS 7 2HB LYS 7 -6.354 -6.434 2.228 33 HB3 LYS 7 1HB LYS 7 -5.588 -7.176 0.823 34 HG2 LYS 7 2HG LYS 7 -3.630 -7.727 2.034 35 HG3 LYS 7 1HG LYS 7 -4.023 -6.607 3.339 36 HD2 LYS 7 2HD LYS 7 -4.936 -8.357 4.430 37 HD3 LYS 7 1HD LYS 7 -6.220 -8.335 3.221 38 HE2 LYS 7 2HE LYS 7 -5.314 -10.109 2.029 39 HE3 LYS 7 1HE LYS 7 -3.654 -9.723 2.520 40 HZ1 LYS 7 3HZ LYS 7 -3.883 -10.782 4.487 41 HZ2 LYS 7 1HZ LYS 7 -5.077 -11.658 3.661 42 HZ3 LYS 7 2HZ LYS 7 -5.519 -10.357 4.661 43 H TRP 8 H TRP 8 -5.299 -5.627 -1.150 44 HA TRP 8 HA TRP 8 -2.854 -6.665 -2.111 45 HB2 TRP 8 2HB TRP 8 -5.292 -6.292 -3.100 46 HB3 TRP 8 1HB TRP 8 -4.564 -4.819 -3.748 47 HD1 TRP 8 HD TRP 8 -4.113 -8.641 -3.812 48 HE1 TRP 8 1HE TRP 8 -2.858 -9.269 -5.975 49 HE3 TRP 8 3HE TRP 8 -3.084 -3.977 -5.613 50 HZ2 TRP 8 2HZ TRP 8 -1.587 -7.962 -8.183 51 HZ3 TRP 8 3HZ TRP 8 -1.852 -3.696 -7.747 52 HH2 TRP 8 HH TRP 8 -1.104 -5.680 -9.032 53 H ALA 9 H ALA 9 -4.021 -3.287 -2.045 54 HA ALA 9 HA ALA 9 -1.632 -2.135 -3.178 55 HB1 ALA 9 1HB ALA 9 -2.859 -0.219 -2.949 56 HB2 ALA 9 2HB ALA 9 -3.217 -0.544 -1.253 57 HB3 ALA 9 3HB ALA 9 -4.166 -1.321 -2.520 58 H ARG 10 H ARG 10 -2.713 -2.678 0.177 59 HA ARG 10 HA ARG 10 -0.553 -1.373 1.509 60 HB2 ARG 10 2HB ARG 10 -2.339 -3.717 2.231 61 HB3 ARG 10 1HB ARG 10 -1.335 -2.849 3.390 62 HG2 ARG 10 2HG ARG 10 -2.555 -0.837 3.110 63 HG3 ARG 10 1HG ARG 10 -3.324 -1.413 1.633 64 HD2 ARG 10 2HD ARG 10 -4.886 -1.500 3.565 65 HD3 ARG 10 1HD ARG 10 -4.549 -3.124 2.952 66 HE ARG 10 HE ARG 10 -2.557 -2.651 4.848 67 HH11 ARG 10 1HH2 ARG 10 -6.010 -2.675 4.746 68 HH12 ARG 10 2HH2 ARG 10 -6.184 -3.176 6.394 69 HH21 ARG 10 1HH1 ARG 10 -2.776 -3.307 7.000 70 HH22 ARG 10 2HH1 ARG 10 -4.358 -3.531 7.668 71 H ASP 11 H ASP 11 -1.002 -4.924 1.365 72 HA ASP 11 HA ASP 11 1.579 -5.685 2.127 73 HB2 ASP 11 2HB ASP 11 -0.625 -6.996 1.593 74 HB3 ASP 11 1HB ASP 11 0.069 -7.150 -0.025 75 H HIS 12 H HIS 12 0.507 -4.540 -1.034 76 HA HIS 12 HA HIS 12 3.041 -5.322 -2.327 77 HB2 HIS 12 2HB HIS 12 0.613 -3.746 -3.235 78 HB3 HIS 12 1HB HIS 12 1.924 -4.277 -4.294 79 HD1 HIS 12 1HD HIS 12 1.827 -6.976 -2.134 80 HD2 HIS 12 2HD HIS 12 -0.862 -5.662 -5.032 81 HE1 HIS 12 1HE HIS 12 0.397 -8.977 -2.745 82 H SER 13 H SER 13 1.809 -2.613 -0.584 83 HA SER 13 HA SER 13 4.193 -1.018 -1.440 84 HB2 SER 13 2HB SER 13 1.339 -0.049 -1.071 85 HB3 SER 13 1HB SER 13 2.717 0.974 -1.471 86 HG SER 13 HG SER 13 1.215 -0.096 -3.189 87 H ARG 14 H ARG 14 5.380 -0.547 0.359 88 HA ARG 14 HA ARG 14 4.401 -1.014 3.043 89 HB2 ARG 14 2HB ARG 14 6.808 -0.978 1.858 90 HB3 ARG 14 1HB ARG 14 6.799 0.677 2.473 91 HG2 ARG 14 2HG ARG 14 7.399 -0.132 4.487 92 HG3 ARG 14 1HG ARG 14 5.824 -0.921 4.581 93 HD2 ARG 14 2HD ARG 14 6.667 -2.985 3.952 94 HD3 ARG 14 1HD ARG 14 7.959 -2.270 2.969 95 HE ARG 14 HE ARG 14 8.608 -1.442 5.511 96 HH11 ARG 14 1HH2 ARG 14 7.790 -4.482 4.091 97 HH12 ARG 14 2HH2 ARG 14 8.784 -5.401 5.172 98 HH21 ARG 14 1HH1 ARG 14 9.912 -2.632 6.924 99 HH22 ARG 14 2HH1 ARG 14 9.985 -4.355 6.772 100 H CYS 15 H CYS 15 3.871 1.557 0.917 101 HA CYS 15 HA CYS 15 4.140 3.840 2.603 102 HB2 CYS 15 2HB CYS 15 3.042 4.930 0.856 103 HB3 CYS 15 1HB CYS 15 3.635 3.485 0.037 104 H CYS 16 H CYS 16 1.721 1.310 2.500 105 HA CYS 16 HA CYS 16 -0.073 2.847 4.318 106 HB2 CYS 16 2HB CYS 16 -0.684 1.370 2.195 107 HB3 CYS 16 1HB CYS 16 -0.575 0.045 3.360 108 HN1 NH2 17 H2 NH2 17 0.914 1.147 7.247 109 HN2 NH2 17 H1 NH2 17 0.300 2.559 6.530 Start of MODEL 8 1 H1 ALA 1 H ALA 1 -2.344 11.847 0.021 2 HA ALA 1 HA ALA 1 -1.324 10.600 2.218 3 HB1 ALA 1 1HB ALA 1 -3.498 10.685 3.026 4 HB2 ALA 1 2HB ALA 1 -4.182 10.012 1.546 5 HB3 ALA 1 3HB ALA 1 -3.673 11.699 1.594 6 H CYS 2 H CYS 2 -0.800 9.015 -0.322 7 HA CYS 2 HA CYS 2 -0.747 6.747 -1.026 8 HB2 CYS 2 2HB CYS 2 0.845 6.692 0.748 9 HB3 CYS 2 1HB CYS 2 -0.412 6.783 1.980 10 H ASN 3 H ASN 3 -3.100 6.818 -1.683 11 HA ASN 3 HA ASN 3 -5.352 6.219 -0.179 12 HB2 ASN 3 2HB ASN 3 -4.353 5.716 -2.913 13 HB3 ASN 3 1HB ASN 3 -5.651 4.630 -2.409 14 HD21 ASN 3 1HD2 ASN 3 -7.330 5.599 -3.682 15 HD22 ASN 3 2HD2 ASN 3 -7.890 7.179 -3.410 16 H CYS 4 H CYS 4 -3.849 3.571 -1.978 17 HA CYS 4 HA CYS 4 -3.750 1.264 -1.418 18 HB2 CYS 4 2HB CYS 4 -1.715 2.283 -0.516 19 HB3 CYS 4 1HB CYS 4 -2.566 2.714 0.971 20 H SER 5 H SER 5 -6.355 2.158 -0.892 21 HA SER 5 HA SER 5 -7.076 1.410 1.873 22 HB2 SER 5 2HB SER 5 -8.124 2.965 -0.257 23 HB3 SER 5 1HB SER 5 -9.283 1.668 0.034 24 HG SER 5 HG SER 5 -8.186 3.447 1.963 25 H SER 6 H SER 6 -5.815 -0.666 0.249 26 HA SER 6 HA SER 6 -7.981 -2.702 0.371 27 HB2 SER 6 2HB SER 6 -6.517 -3.280 -1.952 28 HB3 SER 6 1HB SER 6 -8.159 -2.650 -1.882 29 HG SER 6 HG SER 6 -7.247 -0.543 -1.837 30 H LYS 7 H LYS 7 -7.166 -4.816 0.753 31 HA LYS 7 HA LYS 7 -4.732 -5.116 2.176 32 HB2 LYS 7 2HB LYS 7 -6.751 -6.630 2.130 33 HB3 LYS 7 1HB LYS 7 -6.239 -7.177 0.531 34 HG2 LYS 7 2HG LYS 7 -4.946 -8.707 1.555 35 HG3 LYS 7 1HG LYS 7 -3.947 -7.376 2.139 36 HD2 LYS 7 2HD LYS 7 -4.601 -7.809 4.247 37 HD3 LYS 7 1HD LYS 7 -6.276 -7.502 3.785 38 HE2 LYS 7 2HE LYS 7 -6.746 -9.758 3.475 39 HE3 LYS 7 1HE LYS 7 -5.065 -10.155 3.068 40 HZ1 LYS 7 3HZ LYS 7 -5.700 -9.072 5.727 41 HZ2 LYS 7 1HZ LYS 7 -4.412 -10.069 5.257 42 HZ3 LYS 7 2HZ LYS 7 -5.973 -10.721 5.420 43 H TRP 8 H TRP 8 -5.525 -5.630 -1.245 44 HA TRP 8 HA TRP 8 -3.088 -6.740 -2.172 45 HB2 TRP 8 2HB TRP 8 -5.376 -6.295 -3.309 46 HB3 TRP 8 1HB TRP 8 -4.758 -4.673 -3.626 47 HD1 TRP 8 HD TRP 8 -3.913 -8.361 -4.353 48 HE1 TRP 8 1HE TRP 8 -2.544 -8.463 -6.535 49 HE3 TRP 8 3HE TRP 8 -3.341 -3.368 -5.271 50 HZ2 TRP 8 2HZ TRP 8 -1.361 -6.664 -8.421 51 HZ3 TRP 8 3HZ TRP 8 -2.090 -2.591 -7.265 52 HH2 TRP 8 HH TRP 8 -1.101 -4.231 -8.839 53 H ALA 9 H ALA 9 -4.098 -3.327 -1.889 54 HA ALA 9 HA ALA 9 -1.589 -2.218 -2.804 55 HB1 ALA 9 1HB ALA 9 -3.868 -1.130 -2.738 56 HB2 ALA 9 2HB ALA 9 -2.583 -0.137 -2.051 57 HB3 ALA 9 3HB ALA 9 -3.692 -1.002 -0.987 58 H ARG 10 H ARG 10 -2.877 -2.995 0.423 59 HA ARG 10 HA ARG 10 -0.808 -1.764 1.966 60 HB2 ARG 10 2HB ARG 10 -2.750 -4.044 2.389 61 HB3 ARG 10 1HB ARG 10 -1.700 -3.449 3.677 62 HG2 ARG 10 2HG ARG 10 -2.749 -1.370 3.757 63 HG3 ARG 10 1HG ARG 10 -3.359 -1.500 2.109 64 HD2 ARG 10 2HD ARG 10 -5.236 -1.798 3.600 65 HD3 ARG 10 1HD ARG 10 -4.849 -3.401 2.945 66 HE ARG 10 HE ARG 10 -3.300 -3.491 5.098 67 HH11 ARG 10 1HH2 ARG 10 -6.485 -2.139 4.800 68 HH12 ARG 10 2HH2 ARG 10 -6.858 -2.355 6.474 69 HH21 ARG 10 1HH1 ARG 10 -3.803 -3.775 7.266 70 HH22 ARG 10 2HH1 ARG 10 -5.351 -3.275 7.864 71 H ASP 11 H ASP 11 -1.217 -5.197 0.982 72 HA ASP 11 HA ASP 11 1.380 -5.962 2.055 73 HB2 ASP 11 2HB ASP 11 -1.009 -7.149 0.952 74 HB3 ASP 11 1HB ASP 11 0.418 -7.869 0.197 75 H HIS 12 H HIS 12 0.759 -4.057 -0.547 76 HA HIS 12 HA HIS 12 3.023 -5.235 -2.139 77 HB2 HIS 12 2HB HIS 12 0.563 -3.676 -2.992 78 HB3 HIS 12 1HB HIS 12 1.872 -4.137 -4.083 79 HD1 HIS 12 1HD HIS 12 1.884 -6.934 -2.065 80 HD2 HIS 12 2HD HIS 12 -0.914 -5.538 -4.816 81 HE1 HIS 12 1HE HIS 12 0.463 -8.927 -2.717 82 H SER 13 H SER 13 1.462 -2.252 -0.989 83 HA SER 13 HA SER 13 3.633 -0.557 -2.042 84 HB2 SER 13 2HB SER 13 2.226 1.229 -1.103 85 HB3 SER 13 1HB SER 13 1.239 0.101 -2.027 86 HG SER 13 HG SER 13 0.308 0.559 -0.001 87 H ARG 14 H ARG 14 4.130 1.267 -0.132 88 HA ARG 14 HA ARG 14 5.257 -0.313 2.158 89 HB2 ARG 14 2HB ARG 14 6.620 0.915 0.170 90 HB3 ARG 14 1HB ARG 14 6.473 2.264 1.298 91 HG2 ARG 14 2HG ARG 14 8.536 0.996 1.739 92 HG3 ARG 14 1HG ARG 14 7.420 0.852 3.098 93 HD2 ARG 14 2HD ARG 14 6.976 -1.226 1.076 94 HD3 ARG 14 1HD ARG 14 8.605 -1.287 1.783 95 HE ARG 14 HE ARG 14 6.157 -1.881 3.196 96 HH11 ARG 14 1HH2 ARG 14 9.256 -0.376 3.446 97 HH12 ARG 14 2HH2 ARG 14 9.376 -0.615 5.156 98 HH21 ARG 14 1HH1 ARG 14 6.303 -2.196 5.425 99 HH22 ARG 14 2HH1 ARG 14 7.707 -1.646 6.276 100 H CYS 15 H CYS 15 3.826 2.785 1.143 101 HA CYS 15 HA CYS 15 3.889 4.093 3.687 102 HB2 CYS 15 2HB CYS 15 1.985 5.412 2.631 103 HB3 CYS 15 1HB CYS 15 3.452 5.307 1.651 104 H CYS 16 H CYS 16 2.099 1.369 2.649 105 HA CYS 16 HA CYS 16 -0.169 1.836 4.489 106 HB2 CYS 16 2HB CYS 16 0.446 0.253 2.164 107 HB3 CYS 16 1HB CYS 16 -0.100 -0.817 3.461 108 HN1 NH2 17 H2 NH2 17 2.591 -0.897 5.863 109 HN2 NH2 17 H1 NH2 17 2.691 -0.331 4.266 Start of MODEL 9 1 H1 ALA 1 H ALA 1 1.142 6.770 -6.709 2 HA ALA 1 HA ALA 1 1.525 7.029 -4.381 3 HB1 ALA 1 1HB ALA 1 -0.230 7.986 -3.259 4 HB2 ALA 1 2HB ALA 1 -1.353 6.713 -3.739 5 HB3 ALA 1 3HB ALA 1 -0.968 8.019 -4.861 6 H CYS 2 H CYS 2 0.632 5.767 -2.215 7 HA CYS 2 HA CYS 2 1.048 2.910 -2.823 8 HB2 CYS 2 2HB CYS 2 0.714 4.459 -0.232 9 HB3 CYS 2 1HB CYS 2 1.281 2.793 -0.363 10 H ASN 3 H ASN 3 -1.420 4.945 -1.221 11 HA ASN 3 HA ASN 3 -3.699 4.520 -0.775 12 HB2 ASN 3 2HB ASN 3 -3.693 4.338 -3.217 13 HB3 ASN 3 1HB ASN 3 -3.177 2.651 -3.110 14 HD21 ASN 3 1HD2 ASN 3 -5.870 4.804 -2.051 15 HD22 ASN 3 2HD2 ASN 3 -7.059 3.596 -2.120 16 H CYS 4 H CYS 4 -3.632 3.526 1.266 17 HA CYS 4 HA CYS 4 -3.120 0.597 1.432 18 HB2 CYS 4 2HB CYS 4 -2.277 2.657 2.936 19 HB3 CYS 4 1HB CYS 4 -3.803 2.340 3.764 20 H SER 5 H SER 5 -5.527 1.395 0.087 21 HA SER 5 HA SER 5 -7.708 1.043 2.077 22 HB2 SER 5 2HB SER 5 -7.301 2.317 -0.485 23 HB3 SER 5 1HB SER 5 -8.679 1.218 -0.579 24 HG SER 5 HG SER 5 -8.362 2.948 1.621 25 H SER 6 H SER 6 -5.897 -0.789 -0.250 26 HA SER 6 HA SER 6 -7.872 -3.035 0.026 27 HB2 SER 6 2HB SER 6 -6.388 -3.431 -2.309 28 HB3 SER 6 1HB SER 6 -8.049 -2.852 -2.219 29 HG SER 6 HG SER 6 -7.149 -1.174 -3.165 30 H LYS 7 H LYS 7 -6.956 -5.110 0.334 31 HA LYS 7 HA LYS 7 -4.530 -5.354 1.769 32 HB2 LYS 7 2HB LYS 7 -6.584 -6.961 1.283 33 HB3 LYS 7 1HB LYS 7 -5.547 -7.548 -0.019 34 HG2 LYS 7 2HG LYS 7 -4.093 -8.551 1.418 35 HG3 LYS 7 1HG LYS 7 -4.202 -7.241 2.595 36 HD2 LYS 7 2HD LYS 7 -5.927 -8.221 3.727 37 HD3 LYS 7 1HD LYS 7 -6.659 -8.864 2.256 38 HE2 LYS 7 2HE LYS 7 -5.876 -10.802 3.384 39 HE3 LYS 7 1HE LYS 7 -4.586 -10.465 2.213 40 HZ1 LYS 7 3HZ LYS 7 -3.324 -9.345 3.836 41 HZ2 LYS 7 1HZ LYS 7 -3.844 -10.773 4.591 42 HZ3 LYS 7 2HZ LYS 7 -4.616 -9.300 4.937 43 H TRP 8 H TRP 8 -5.217 -5.649 -1.692 44 HA TRP 8 HA TRP 8 -2.670 -6.536 -2.591 45 HB2 TRP 8 2HB TRP 8 -5.033 -6.185 -3.712 46 HB3 TRP 8 1HB TRP 8 -4.388 -4.589 -4.107 47 HD1 TRP 8 HD TRP 8 -3.694 -8.320 -4.688 48 HE1 TRP 8 1HE TRP 8 -2.221 -8.560 -6.791 49 HE3 TRP 8 3HE TRP 8 -2.762 -3.399 -5.670 50 HZ2 TRP 8 2HZ TRP 8 -0.832 -6.882 -8.647 51 HZ3 TRP 8 3HZ TRP 8 -1.362 -2.747 -7.611 52 HH2 TRP 8 HH TRP 8 -0.397 -4.482 -9.098 53 H ALA 9 H ALA 9 -3.973 -3.245 -2.132 54 HA ALA 9 HA ALA 9 -1.438 -1.983 -2.912 55 HB1 ALA 9 1HB ALA 9 -3.922 -0.857 -1.581 56 HB2 ALA 9 2HB ALA 9 -3.732 -1.061 -3.322 57 HB3 ALA 9 3HB ALA 9 -2.690 0.061 -2.447 58 H ARG 10 H ARG 10 -3.081 -2.838 0.102 59 HA ARG 10 HA ARG 10 -1.473 -1.255 1.878 60 HB2 ARG 10 2HB ARG 10 -3.037 -3.831 2.220 61 HB3 ARG 10 1HB ARG 10 -2.408 -2.872 3.556 62 HG2 ARG 10 2HG ARG 10 -3.897 -1.121 3.174 63 HG3 ARG 10 1HG ARG 10 -4.135 -1.548 1.485 64 HD2 ARG 10 2HD ARG 10 -6.144 -2.172 2.710 65 HD3 ARG 10 1HD ARG 10 -5.283 -3.672 2.309 66 HE ARG 10 HE ARG 10 -4.162 -3.038 4.705 67 HH11 ARG 10 1HH2 ARG 10 -7.435 -3.143 3.595 68 HH12 ARG 10 2HH2 ARG 10 -8.082 -3.551 5.149 69 HH21 ARG 10 1HH1 ARG 10 -4.998 -3.573 6.730 70 HH22 ARG 10 2HH1 ARG 10 -6.705 -3.798 6.920 71 H ASP 11 H ASP 11 -1.193 -4.643 0.762 72 HA ASP 11 HA ASP 11 1.262 -5.053 2.332 73 HB2 ASP 11 2HB ASP 11 -0.741 -6.591 0.860 74 HB3 ASP 11 1HB ASP 11 0.899 -7.185 0.580 75 H HIS 12 H HIS 12 0.393 -4.732 -1.122 76 HA HIS 12 HA HIS 12 3.043 -5.217 -2.141 77 HB2 HIS 12 2HB HIS 12 0.659 -3.674 -3.214 78 HB3 HIS 12 1HB HIS 12 2.061 -4.142 -4.180 79 HD1 HIS 12 1HD HIS 12 1.666 -6.820 -1.911 80 HD2 HIS 12 2HD HIS 12 -0.395 -5.665 -5.344 81 HE1 HIS 12 1HE HIS 12 0.419 -8.870 -2.722 82 H SER 13 H SER 13 1.649 -2.516 -0.515 83 HA SER 13 HA SER 13 4.070 -0.889 -1.185 84 HB2 SER 13 2HB SER 13 1.250 -0.419 -1.763 85 HB3 SER 13 1HB SER 13 1.947 0.896 -0.821 86 HG SER 13 HG SER 13 3.740 0.719 -2.427 87 H ARG 14 H ARG 14 4.811 -1.641 0.972 88 HA ARG 14 HA ARG 14 3.499 -1.417 3.427 89 HB2 ARG 14 2HB ARG 14 5.805 -2.287 2.934 90 HB3 ARG 14 1HB ARG 14 6.358 -0.619 2.787 91 HG2 ARG 14 2HG ARG 14 6.761 -0.720 5.012 92 HG3 ARG 14 1HG ARG 14 5.011 -0.611 5.206 93 HD2 ARG 14 2HD ARG 14 6.203 -3.312 4.667 94 HD3 ARG 14 1HD ARG 14 6.336 -2.632 6.301 95 HE ARG 14 HE ARG 14 3.705 -2.151 5.654 96 HH11 ARG 14 1HH2 ARG 14 5.763 -4.922 5.572 97 HH12 ARG 14 2HH2 ARG 14 4.478 -6.045 5.861 98 HH21 ARG 14 1HH1 ARG 14 2.022 -3.607 6.033 99 HH22 ARG 14 2HH1 ARG 14 2.364 -5.302 6.128 100 H CYS 15 H CYS 15 4.598 1.122 1.305 101 HA CYS 15 HA CYS 15 4.601 3.274 3.250 102 HB2 CYS 15 2HB CYS 15 4.640 4.647 1.141 103 HB3 CYS 15 1HB CYS 15 5.860 3.370 1.166 104 H CYS 16 H CYS 16 2.100 1.564 1.585 105 HA CYS 16 HA CYS 16 0.049 3.332 1.090 106 HB2 CYS 16 2HB CYS 16 -1.395 1.491 1.495 107 HB3 CYS 16 1HB CYS 16 0.143 0.748 1.066 108 HN1 NH2 17 H2 NH2 17 -1.127 4.910 4.023 109 HN2 NH2 17 H1 NH2 17 -1.202 4.783 2.331 Start of MODEL 10 1 H1 ALA 1 H ALA 1 1.324 9.248 -5.948 2 HA ALA 1 HA ALA 1 1.378 8.528 -3.633 3 HB1 ALA 1 1HB ALA 1 -1.267 8.802 -4.942 4 HB2 ALA 1 2HB ALA 1 -0.608 9.666 -3.553 5 HB3 ALA 1 3HB ALA 1 -1.294 8.055 -3.344 6 H CYS 2 H CYS 2 1.618 6.701 -2.360 7 HA CYS 2 HA CYS 2 1.604 4.084 -3.551 8 HB2 CYS 2 2HB CYS 2 2.109 3.402 -1.222 9 HB3 CYS 2 1HB CYS 2 3.042 4.827 -1.683 10 H ASN 3 H ASN 3 -0.803 4.448 -4.322 11 HA ASN 3 HA ASN 3 -3.085 4.474 -2.791 12 HB2 ASN 3 2HB ASN 3 -4.085 3.144 -4.575 13 HB3 ASN 3 1HB ASN 3 -2.873 4.218 -5.277 14 HD21 ASN 3 1HD2 ASN 3 -0.670 3.203 -5.694 15 HD22 ASN 3 2HD2 ASN 3 -0.598 1.546 -6.047 16 H CYS 4 H CYS 4 -3.375 3.424 -0.841 17 HA CYS 4 HA CYS 4 -2.862 0.476 -0.812 18 HB2 CYS 4 2HB CYS 4 -1.834 0.659 1.304 19 HB3 CYS 4 1HB CYS 4 -1.185 2.027 0.403 20 H SER 5 H SER 5 -5.355 1.660 -1.433 21 HA SER 5 HA SER 5 -7.015 1.749 0.993 22 HB2 SER 5 2HB SER 5 -7.138 2.505 -1.778 23 HB3 SER 5 1HB SER 5 -8.550 1.522 -1.391 24 HG SER 5 HG SER 5 -7.868 4.048 -0.574 25 H SER 6 H SER 6 -5.579 -0.808 0.403 26 HA SER 6 HA SER 6 -7.746 -2.651 0.910 27 HB2 SER 6 2HB SER 6 -6.789 -3.730 -1.494 28 HB3 SER 6 1HB SER 6 -8.364 -2.981 -1.241 29 HG SER 6 HG SER 6 -6.387 -2.131 -2.760 30 H LYS 7 H LYS 7 -6.908 -4.749 1.471 31 HA LYS 7 HA LYS 7 -4.316 -4.905 2.558 32 HB2 LYS 7 2HB LYS 7 -6.429 -6.446 2.705 33 HB3 LYS 7 1HB LYS 7 -5.718 -7.271 1.317 34 HG2 LYS 7 2HG LYS 7 -3.684 -7.731 2.561 35 HG3 LYS 7 1HG LYS 7 -4.258 -6.771 3.926 36 HD2 LYS 7 2HD LYS 7 -5.424 -8.514 4.744 37 HD3 LYS 7 1HD LYS 7 -6.222 -8.768 3.193 38 HE2 LYS 7 2HE LYS 7 -3.447 -9.606 3.043 39 HE3 LYS 7 1HE LYS 7 -4.292 -10.447 4.358 40 HZ1 LYS 7 3HZ LYS 7 -4.950 -11.702 2.575 41 HZ2 LYS 7 1HZ LYS 7 -4.909 -10.402 1.488 42 HZ3 LYS 7 2HZ LYS 7 -6.193 -10.545 2.591 43 H TRP 8 H TRP 8 -5.465 -5.759 -0.692 44 HA TRP 8 HA TRP 8 -3.011 -6.845 -1.699 45 HB2 TRP 8 2HB TRP 8 -5.432 -6.838 -2.633 46 HB3 TRP 8 1HB TRP 8 -5.039 -5.239 -3.264 47 HD1 TRP 8 HD TRP 8 -3.651 -8.846 -3.394 48 HE1 TRP 8 1HE TRP 8 -2.521 -9.182 -5.687 49 HE3 TRP 8 3HE TRP 8 -4.169 -4.151 -5.329 50 HZ2 TRP 8 2HZ TRP 8 -1.918 -7.661 -8.033 51 HZ3 TRP 8 3HZ TRP 8 -3.311 -3.622 -7.595 52 HH2 TRP 8 HH TRP 8 -2.187 -5.371 -8.947 53 H ALA 9 H ALA 9 -4.403 -3.576 -1.822 54 HA ALA 9 HA ALA 9 -2.196 -2.319 -3.153 55 HB1 ALA 9 1HB ALA 9 -3.351 -0.316 -2.538 56 HB2 ALA 9 2HB ALA 9 -4.061 -1.079 -1.115 57 HB3 ALA 9 3HB ALA 9 -4.608 -1.535 -2.727 58 H ARG 10 H ARG 10 -3.008 -2.701 0.304 59 HA ARG 10 HA ARG 10 -0.779 -1.289 1.396 60 HB2 ARG 10 2HB ARG 10 -2.393 -3.650 2.421 61 HB3 ARG 10 1HB ARG 10 -1.415 -2.582 3.423 62 HG2 ARG 10 2HG ARG 10 -2.836 -0.731 3.048 63 HG3 ARG 10 1HG ARG 10 -3.588 -1.486 1.641 64 HD2 ARG 10 2HD ARG 10 -5.048 -1.524 3.702 65 HD3 ARG 10 1HD ARG 10 -4.688 -3.145 3.075 66 HE ARG 10 HE ARG 10 -2.632 -2.370 4.913 67 HH11 ARG 10 1HH2 ARG 10 -5.959 -3.289 4.755 68 HH12 ARG 10 2HH2 ARG 10 -5.971 -3.995 6.337 69 HH21 ARG 10 1HH1 ARG 10 -2.638 -3.293 6.972 70 HH22 ARG 10 2HH1 ARG 10 -4.095 -3.997 7.589 71 H ASP 11 H ASP 11 -1.246 -4.841 1.189 72 HA ASP 11 HA ASP 11 1.350 -5.650 1.888 73 HB2 ASP 11 2HB ASP 11 -0.975 -6.700 0.382 74 HB3 ASP 11 1HB ASP 11 0.559 -7.506 0.036 75 H HIS 12 H HIS 12 0.241 -4.154 -1.056 76 HA HIS 12 HA HIS 12 2.748 -4.882 -2.486 77 HB2 HIS 12 2HB HIS 12 0.194 -3.468 -3.328 78 HB3 HIS 12 1HB HIS 12 1.508 -3.922 -4.419 79 HD1 HIS 12 1HD HIS 12 1.858 -6.665 -2.535 80 HD2 HIS 12 2HD HIS 12 -1.434 -5.435 -4.772 81 HE1 HIS 12 1HE HIS 12 0.492 -8.745 -3.008 82 H SER 13 H SER 13 1.280 -2.260 -0.752 83 HA SER 13 HA SER 13 3.152 -0.265 -1.933 84 HB2 SER 13 2HB SER 13 1.651 1.319 -1.100 85 HB3 SER 13 1HB SER 13 0.571 -0.040 -1.386 86 HG SER 13 HG SER 13 0.710 1.145 0.805 87 H ARG 14 H ARG 14 4.071 1.283 -0.108 88 HA ARG 14 HA ARG 14 5.165 -0.449 2.089 89 HB2 ARG 14 2HB ARG 14 6.855 0.065 0.457 90 HB3 ARG 14 1HB ARG 14 6.365 1.759 0.402 91 HG2 ARG 14 2HG ARG 14 7.315 2.245 2.476 92 HG3 ARG 14 1HG ARG 14 7.243 0.568 3.014 93 HD2 ARG 14 2HD ARG 14 9.292 0.100 2.139 94 HD3 ARG 14 1HD ARG 14 8.918 0.943 0.622 95 HE ARG 14 HE ARG 14 10.209 2.134 2.958 96 HH11 ARG 14 1HH2 ARG 14 8.234 2.627 0.168 97 HH12 ARG 14 2HH2 ARG 14 8.644 4.303 0.015 98 HH21 ARG 14 1HH1 ARG 14 10.748 4.316 2.770 99 HH22 ARG 14 2HH1 ARG 14 10.065 5.259 1.488 100 H CYS 15 H CYS 15 3.119 2.135 1.508 101 HA CYS 15 HA CYS 15 3.948 3.632 3.951 102 HB2 CYS 15 2HB CYS 15 2.458 5.354 3.057 103 HB3 CYS 15 1HB CYS 15 3.545 4.795 1.782 104 H CYS 16 H CYS 16 1.669 1.252 2.954 105 HA CYS 16 HA CYS 16 -0.194 2.001 5.169 106 HB2 CYS 16 2HB CYS 16 -0.502 1.017 2.515 107 HB3 CYS 16 1HB CYS 16 -1.068 -0.244 3.615 108 HN1 NH2 17 H2 NH2 17 0.891 -0.647 7.236 109 HN2 NH2 17 H1 NH2 17 0.361 0.962 7.111 Start of MODEL 11 1 H1 ALA 1 H ALA 1 -2.317 10.950 -4.567 2 HA ALA 1 HA ALA 1 -0.834 10.050 -2.889 3 HB1 ALA 1 1HB ALA 1 -3.747 9.589 -2.351 4 HB2 ALA 1 2HB ALA 1 -2.638 10.720 -1.578 5 HB3 ALA 1 3HB ALA 1 -2.572 9.005 -1.174 6 H CYS 2 H CYS 2 -0.948 7.833 -1.319 7 HA CYS 2 HA CYS 2 -0.001 5.722 -3.045 8 HB2 CYS 2 2HB CYS 2 0.121 6.472 -0.359 9 HB3 CYS 2 1HB CYS 2 -0.777 4.954 -0.332 10 H ASN 3 H ASN 3 -3.158 6.626 -2.011 11 HA ASN 3 HA ASN 3 -5.230 5.452 -2.007 12 HB2 ASN 3 2HB ASN 3 -5.044 5.869 -4.318 13 HB3 ASN 3 1HB ASN 3 -3.698 4.741 -4.508 14 HD21 ASN 3 1HD2 ASN 3 -7.210 4.802 -3.706 15 HD22 ASN 3 2HD2 ASN 3 -7.535 3.265 -4.348 16 H CYS 4 H CYS 4 -4.476 4.147 -0.075 17 HA CYS 4 HA CYS 4 -3.854 1.309 -0.796 18 HB2 CYS 4 2HB CYS 4 -2.418 2.902 0.722 19 HB3 CYS 4 1HB CYS 4 -3.638 2.527 1.941 20 H SER 5 H SER 5 -6.505 1.924 -1.154 21 HA SER 5 HA SER 5 -8.002 1.398 1.339 22 HB2 SER 5 2HB SER 5 -8.416 2.557 -1.245 23 HB3 SER 5 1HB SER 5 -9.588 1.258 -1.030 24 HG SER 5 HG SER 5 -9.649 2.402 1.232 25 H SER 6 H SER 6 -6.204 -0.751 0.465 26 HA SER 6 HA SER 6 -8.122 -2.963 0.466 27 HB2 SER 6 2HB SER 6 -6.418 -3.269 -1.866 28 HB3 SER 6 1HB SER 6 -8.168 -3.379 -1.750 29 HG SER 6 HG SER 6 -6.530 -1.201 -2.350 30 H LYS 7 H LYS 7 -7.041 -5.049 0.645 31 HA LYS 7 HA LYS 7 -4.595 -5.046 2.166 32 HB2 LYS 7 2HB LYS 7 -6.619 -6.734 1.880 33 HB3 LYS 7 1HB LYS 7 -5.612 -7.399 0.595 34 HG2 LYS 7 2HG LYS 7 -3.830 -7.884 2.107 35 HG3 LYS 7 1HG LYS 7 -4.559 -6.913 3.387 36 HD2 LYS 7 2HD LYS 7 -5.766 -8.673 4.102 37 HD3 LYS 7 1HD LYS 7 -6.435 -8.914 2.487 38 HE2 LYS 7 2HE LYS 7 -5.142 -10.751 2.220 39 HE3 LYS 7 1HE LYS 7 -3.685 -9.775 2.492 40 HZ1 LYS 7 3HZ LYS 7 -4.352 -9.848 4.928 41 HZ2 LYS 7 1HZ LYS 7 -3.716 -11.276 4.269 42 HZ3 LYS 7 2HZ LYS 7 -5.391 -11.123 4.501 43 H TRP 8 H TRP 8 -5.411 -5.625 -1.218 44 HA TRP 8 HA TRP 8 -2.981 -6.568 -2.262 45 HB2 TRP 8 2HB TRP 8 -5.346 -6.064 -3.266 46 HB3 TRP 8 1HB TRP 8 -4.683 -4.464 -3.595 47 HD1 TRP 8 HD TRP 8 -3.921 -8.175 -4.356 48 HE1 TRP 8 1HE TRP 8 -2.702 -8.286 -6.627 49 HE3 TRP 8 3HE TRP 8 -3.428 -3.190 -5.330 50 HZ2 TRP 8 2HZ TRP 8 -1.658 -6.491 -8.599 51 HZ3 TRP 8 3HZ TRP 8 -2.322 -2.417 -7.408 52 HH2 TRP 8 HH TRP 8 -1.436 -4.059 -9.041 53 H ALA 9 H ALA 9 -4.030 -3.209 -1.696 54 HA ALA 9 HA ALA 9 -1.562 -2.022 -2.658 55 HB1 ALA 9 1HB ALA 9 -4.107 -1.241 -1.379 56 HB2 ALA 9 2HB ALA 9 -3.231 -0.467 -2.700 57 HB3 ALA 9 3HB ALA 9 -2.751 -0.170 -1.030 58 H ARG 10 H ARG 10 -2.803 -2.897 0.569 59 HA ARG 10 HA ARG 10 -0.757 -1.679 2.137 60 HB2 ARG 10 2HB ARG 10 -2.601 -4.053 2.484 61 HB3 ARG 10 1HB ARG 10 -1.550 -3.484 3.781 62 HG2 ARG 10 2HG ARG 10 -2.687 -1.474 4.006 63 HG3 ARG 10 1HG ARG 10 -3.289 -1.509 2.351 64 HD2 ARG 10 2HD ARG 10 -5.135 -1.966 3.892 65 HD3 ARG 10 1HD ARG 10 -4.756 -3.451 3.004 66 HE ARG 10 HE ARG 10 -3.099 -3.637 5.181 67 HH11 ARG 10 1HH2 ARG 10 -6.461 -2.956 4.770 68 HH12 ARG 10 2HH2 ARG 10 -6.918 -3.650 6.289 69 HH21 ARG 10 1HH1 ARG 10 -3.687 -4.545 7.165 70 HH22 ARG 10 2HH1 ARG 10 -5.351 -4.542 7.644 71 H ASP 11 H ASP 11 -1.008 -4.989 0.811 72 HA ASP 11 HA ASP 11 1.540 -5.849 1.932 73 HB2 ASP 11 2HB ASP 11 -0.764 -6.905 0.556 74 HB3 ASP 11 1HB ASP 11 0.709 -7.506 -0.213 75 H HIS 12 H HIS 12 0.495 -4.477 -1.152 76 HA HIS 12 HA HIS 12 3.062 -5.099 -2.465 77 HB2 HIS 12 2HB HIS 12 0.642 -3.475 -3.310 78 HB3 HIS 12 1HB HIS 12 1.946 -4.005 -4.378 79 HD1 HIS 12 1HD HIS 12 1.887 -6.799 -2.439 80 HD2 HIS 12 2HD HIS 12 -0.985 -5.264 -5.036 81 HE1 HIS 12 1HE HIS 12 0.388 -8.739 -3.076 82 H SER 13 H SER 13 1.526 -2.360 -0.864 83 HA SER 13 HA SER 13 3.849 -0.636 -1.653 84 HB2 SER 13 2HB SER 13 1.273 -0.158 -2.075 85 HB3 SER 13 1HB SER 13 1.322 0.379 -0.398 86 HG SER 13 HG SER 13 3.080 1.246 -2.456 87 H ARG 14 H ARG 14 5.203 0.089 -0.033 88 HA ARG 14 HA ARG 14 4.824 -0.945 2.688 89 HB2 ARG 14 2HB ARG 14 6.943 -0.214 0.994 90 HB3 ARG 14 1HB ARG 14 6.972 0.981 2.293 91 HG2 ARG 14 2HG ARG 14 6.479 -1.574 3.470 92 HG3 ARG 14 1HG ARG 14 7.854 -1.739 2.378 93 HD2 ARG 14 2HD ARG 14 9.160 -0.745 3.939 94 HD3 ARG 14 1HD ARG 14 8.185 0.728 3.779 95 HE ARG 14 HE ARG 14 6.989 0.093 5.727 96 HH11 ARG 14 1HH2 ARG 14 8.832 -2.518 4.415 97 HH12 ARG 14 2HH2 ARG 14 8.533 -3.572 5.755 98 HH21 ARG 14 1HH1 ARG 14 6.599 -1.276 7.484 99 HH22 ARG 14 2HH1 ARG 14 7.275 -2.870 7.489 100 H CYS 15 H CYS 15 4.224 2.030 0.970 101 HA CYS 15 HA CYS 15 4.344 3.929 3.081 102 HB2 CYS 15 2HB CYS 15 3.003 5.268 1.605 103 HB3 CYS 15 1HB CYS 15 3.993 4.242 0.564 104 H CYS 16 H CYS 16 2.241 1.254 2.632 105 HA CYS 16 HA CYS 16 0.013 2.367 4.204 106 HB2 CYS 16 2HB CYS 16 0.315 0.470 2.238 107 HB3 CYS 16 1HB CYS 16 0.176 -0.537 3.682 108 HN1 NH2 17 H2 NH2 17 1.455 1.446 7.333 109 HN2 NH2 17 H1 NH2 17 0.963 2.733 6.342 Start of MODEL 12 1 H1 ALA 1 H ALA 1 -1.560 9.977 -1.178 2 HA ALA 1 HA ALA 1 0.440 8.930 0.023 3 HB1 ALA 1 1HB ALA 1 -1.538 9.481 1.315 4 HB2 ALA 1 2HB ALA 1 -0.993 7.881 1.819 5 HB3 ALA 1 3HB ALA 1 -2.372 8.041 0.730 6 H CYS 2 H CYS 2 0.439 7.466 -2.388 7 HA CYS 2 HA CYS 2 1.175 5.354 -3.134 8 HB2 CYS 2 2HB CYS 2 2.501 4.555 -1.489 9 HB3 CYS 2 1HB CYS 2 1.614 5.491 -0.298 10 H ASN 3 H ASN 3 -1.808 6.096 -1.975 11 HA ASN 3 HA ASN 3 -3.906 4.981 -1.937 12 HB2 ASN 3 2HB ASN 3 -3.510 5.426 -4.277 13 HB3 ASN 3 1HB ASN 3 -2.453 4.016 -4.417 14 HD21 ASN 3 1HD2 ASN 3 -3.896 3.087 -6.081 15 HD22 ASN 3 2HD2 ASN 3 -5.385 2.399 -5.644 16 H CYS 4 H CYS 4 -3.714 3.577 -0.090 17 HA CYS 4 HA CYS 4 -3.106 0.721 -0.782 18 HB2 CYS 4 2HB CYS 4 -2.058 0.500 1.375 19 HB3 CYS 4 1HB CYS 4 -1.403 1.973 0.658 20 H SER 5 H SER 5 -5.681 2.190 -0.801 21 HA SER 5 HA SER 5 -7.240 1.747 1.538 22 HB2 SER 5 2HB SER 5 -7.548 2.519 -1.221 23 HB3 SER 5 1HB SER 5 -8.847 1.410 -0.775 24 HG SER 5 HG SER 5 -9.450 3.494 -0.224 25 H SER 6 H SER 6 -6.072 -0.508 -0.848 26 HA SER 6 HA SER 6 -7.965 -2.601 0.160 27 HB2 SER 6 2HB SER 6 -6.477 -3.543 -2.030 28 HB3 SER 6 1HB SER 6 -8.148 -2.987 -2.055 29 HG SER 6 HG SER 6 -7.523 -1.165 -2.930 30 H LYS 7 H LYS 7 -7.110 -4.589 0.901 31 HA LYS 7 HA LYS 7 -4.669 -4.575 2.348 32 HB2 LYS 7 2HB LYS 7 -6.840 -6.198 2.096 33 HB3 LYS 7 1HB LYS 7 -5.645 -7.139 1.203 34 HG2 LYS 7 2HG LYS 7 -4.241 -7.367 3.061 35 HG3 LYS 7 1HG LYS 7 -4.957 -5.985 3.892 36 HD2 LYS 7 2HD LYS 7 -5.932 -7.751 5.056 37 HD3 LYS 7 1HD LYS 7 -7.147 -7.455 3.811 38 HE2 LYS 7 2HE LYS 7 -6.346 -9.292 2.471 39 HE3 LYS 7 1HE LYS 7 -4.912 -9.486 3.498 40 HZ1 LYS 7 3HZ LYS 7 -6.763 -9.605 5.350 41 HZ2 LYS 7 1HZ LYS 7 -6.277 -10.989 4.499 42 HZ3 LYS 7 2HZ LYS 7 -7.701 -10.177 4.054 43 H TRP 8 H TRP 8 -5.452 -5.770 -0.901 44 HA TRP 8 HA TRP 8 -2.971 -6.904 -1.640 45 HB2 TRP 8 2HB TRP 8 -5.323 -6.655 -2.807 46 HB3 TRP 8 1HB TRP 8 -4.607 -5.200 -3.508 47 HD1 TRP 8 HD TRP 8 -3.906 -8.984 -3.224 48 HE1 TRP 8 1HE TRP 8 -2.563 -9.712 -5.302 49 HE3 TRP 8 3HE TRP 8 -3.219 -4.445 -5.458 50 HZ2 TRP 8 2HZ TRP 8 -1.359 -8.522 -7.610 51 HZ3 TRP 8 3HZ TRP 8 -1.974 -4.271 -7.593 52 HH2 TRP 8 HH TRP 8 -1.042 -6.300 -8.672 53 H ALA 9 H ALA 9 -4.097 -3.523 -2.001 54 HA ALA 9 HA ALA 9 -1.610 -2.527 -3.066 55 HB1 ALA 9 1HB ALA 9 -3.861 -1.175 -1.537 56 HB2 ALA 9 2HB ALA 9 -3.812 -1.424 -3.281 57 HB3 ALA 9 3HB ALA 9 -2.652 -0.340 -2.514 58 H ARG 10 H ARG 10 -2.948 -2.755 0.226 59 HA ARG 10 HA ARG 10 -0.889 -1.308 1.590 60 HB2 ARG 10 2HB ARG 10 -2.769 -3.551 2.387 61 HB3 ARG 10 1HB ARG 10 -1.790 -2.647 3.542 62 HG2 ARG 10 2HG ARG 10 -2.856 -0.542 2.787 63 HG3 ARG 10 1HG ARG 10 -3.860 -1.465 1.667 64 HD2 ARG 10 2HD ARG 10 -4.163 -2.743 4.169 65 HD3 ARG 10 1HD ARG 10 -4.283 -1.002 4.493 66 HE ARG 10 HE ARG 10 -5.776 -1.323 2.192 67 HH11 ARG 10 1HH2 ARG 10 -5.711 -2.804 5.313 68 HH12 ARG 10 2HH2 ARG 10 -7.400 -3.181 5.311 69 HH21 ARG 10 1HH1 ARG 10 -7.983 -1.808 2.184 70 HH22 ARG 10 2HH1 ARG 10 -8.685 -2.615 3.546 71 H ASP 11 H ASP 11 -1.271 -4.802 0.919 72 HA ASP 11 HA ASP 11 1.199 -5.562 2.231 73 HB2 ASP 11 2HB ASP 11 -1.073 -6.737 0.896 74 HB3 ASP 11 1HB ASP 11 0.413 -7.474 0.287 75 H HIS 12 H HIS 12 0.461 -4.248 -0.895 76 HA HIS 12 HA HIS 12 3.089 -5.167 -1.982 77 HB2 HIS 12 2HB HIS 12 0.711 -3.826 -3.311 78 HB3 HIS 12 1HB HIS 12 2.103 -4.535 -4.137 79 HD1 HIS 12 1HD HIS 12 2.076 -6.986 -1.913 80 HD2 HIS 12 2HD HIS 12 -0.951 -5.853 -4.540 81 HE1 HIS 12 1HE HIS 12 0.587 -9.015 -2.208 82 H SER 13 H SER 13 1.392 -2.351 -0.825 83 HA SER 13 HA SER 13 3.363 -0.492 -2.035 84 HB2 SER 13 2HB SER 13 1.809 1.161 -1.439 85 HB3 SER 13 1HB SER 13 0.767 -0.227 -1.727 86 HG SER 13 HG SER 13 0.140 0.166 0.248 87 H ARG 14 H ARG 14 4.053 1.301 -0.299 88 HA ARG 14 HA ARG 14 5.249 -0.195 2.001 89 HB2 ARG 14 2HB ARG 14 6.693 0.864 0.225 90 HB3 ARG 14 1HB ARG 14 6.058 2.433 0.721 91 HG2 ARG 14 2HG ARG 14 7.557 2.524 2.391 92 HG3 ARG 14 1HG ARG 14 6.904 1.032 3.067 93 HD2 ARG 14 2HD ARG 14 8.798 0.930 0.719 94 HD3 ARG 14 1HD ARG 14 9.416 1.039 2.379 95 HE ARG 14 HE ARG 14 7.389 -0.959 2.321 96 HH11 ARG 14 1HH2 ARG 14 10.562 -0.300 1.122 97 HH12 ARG 14 2HH2 ARG 14 11.030 -1.967 1.077 98 HH21 ARG 14 1HH1 ARG 14 7.991 -3.135 2.268 99 HH22 ARG 14 2HH1 ARG 14 9.577 -3.570 1.722 100 H CYS 15 H CYS 15 3.518 2.784 1.112 101 HA CYS 15 HA CYS 15 3.548 4.125 3.595 102 HB2 CYS 15 2HB CYS 15 1.779 5.381 2.649 103 HB3 CYS 15 1HB CYS 15 2.630 4.747 1.239 104 H CYS 16 H CYS 16 1.599 1.379 2.523 105 HA CYS 16 HA CYS 16 0.214 1.348 5.176 106 HB2 CYS 16 2HB CYS 16 -0.519 0.883 2.405 107 HB3 CYS 16 1HB CYS 16 -0.960 -0.497 3.417 108 HN1 NH2 17 H2 NH2 17 2.605 -1.793 4.121 109 HN2 NH2 17 H1 NH2 17 2.441 -0.436 3.114 Start of MODEL 13 1 H1 ALA 1 H ALA 1 -1.588 10.222 -4.391 2 HA ALA 1 HA ALA 1 -1.100 10.271 -1.651 3 HB1 ALA 1 1HB ALA 1 -3.128 9.294 -0.670 4 HB2 ALA 1 2HB ALA 1 -3.884 9.224 -2.262 5 HB3 ALA 1 3HB ALA 1 -3.539 10.784 -1.518 6 H CYS 2 H CYS 2 -2.324 7.611 -1.037 7 HA CYS 2 HA CYS 2 -0.677 5.941 -2.898 8 HB2 CYS 2 2HB CYS 2 -0.133 6.427 -0.328 9 HB3 CYS 2 1HB CYS 2 -1.295 5.121 -0.087 10 H ASN 3 H ASN 3 -3.787 6.452 -1.473 11 HA ASN 3 HA ASN 3 -5.772 5.146 -1.506 12 HB2 ASN 3 2HB ASN 3 -5.485 5.893 -3.826 13 HB3 ASN 3 1HB ASN 3 -4.422 4.520 -4.156 14 HD21 ASN 3 1HD2 ASN 3 -5.480 2.799 -5.134 15 HD22 ASN 3 2HD2 ASN 3 -7.128 2.431 -4.955 16 H CYS 4 H CYS 4 -3.790 3.831 -0.016 17 HA CYS 4 HA CYS 4 -3.596 1.046 -1.001 18 HB2 CYS 4 2HB CYS 4 -2.148 0.807 0.970 19 HB3 CYS 4 1HB CYS 4 -1.710 2.266 0.077 20 H SER 5 H SER 5 -6.237 2.280 -0.192 21 HA SER 5 HA SER 5 -7.094 1.322 2.355 22 HB2 SER 5 2HB SER 5 -9.036 2.247 1.620 23 HB3 SER 5 1HB SER 5 -8.091 2.762 0.226 24 HG SER 5 HG SER 5 -10.076 0.918 0.407 25 H SER 6 H SER 6 -6.279 -0.380 -0.508 26 HA SER 6 HA SER 6 -7.931 -2.753 0.222 27 HB2 SER 6 2HB SER 6 -6.385 -3.245 -2.071 28 HB3 SER 6 1HB SER 6 -8.083 -2.776 -2.032 29 HG SER 6 HG SER 6 -7.299 -1.104 -3.080 30 H LYS 7 H LYS 7 -6.940 -4.790 0.622 31 HA LYS 7 HA LYS 7 -4.456 -4.830 2.039 32 HB2 LYS 7 2HB LYS 7 -6.572 -6.456 1.787 33 HB3 LYS 7 1HB LYS 7 -5.514 -7.236 0.610 34 HG2 LYS 7 2HG LYS 7 -4.762 -8.343 2.466 35 HG3 LYS 7 1HG LYS 7 -3.760 -6.901 2.633 36 HD2 LYS 7 2HD LYS 7 -4.692 -6.780 4.708 37 HD3 LYS 7 1HD LYS 7 -6.061 -6.076 3.849 38 HE2 LYS 7 2HE LYS 7 -7.114 -7.801 5.037 39 HE3 LYS 7 1HE LYS 7 -6.738 -8.628 3.512 40 HZ1 LYS 7 3HZ LYS 7 -5.820 -10.013 5.126 41 HZ2 LYS 7 1HZ LYS 7 -5.259 -8.721 6.069 42 HZ3 LYS 7 2HZ LYS 7 -4.490 -9.096 4.601 43 H TRP 8 H TRP 8 -5.347 -5.632 -1.295 44 HA TRP 8 HA TRP 8 -2.930 -6.659 -2.298 45 HB2 TRP 8 2HB TRP 8 -5.168 -6.425 -3.425 46 HB3 TRP 8 1HB TRP 8 -4.847 -4.703 -3.611 47 HD1 TRP 8 HD TRP 8 -3.474 -8.120 -4.733 48 HE1 TRP 8 1HE TRP 8 -2.180 -7.783 -6.939 49 HE3 TRP 8 3HE TRP 8 -3.676 -3.035 -5.104 50 HZ2 TRP 8 2HZ TRP 8 -1.343 -5.637 -8.636 51 HZ3 TRP 8 3HZ TRP 8 -2.626 -1.868 -7.021 52 HH2 TRP 8 HH TRP 8 -1.459 -3.161 -8.786 53 H ALA 9 H ALA 9 -4.010 -3.268 -2.189 54 HA ALA 9 HA ALA 9 -1.532 -2.157 -3.175 55 HB1 ALA 9 1HB ALA 9 -3.847 -1.134 -3.157 56 HB2 ALA 9 2HB ALA 9 -2.576 -0.062 -2.570 57 HB3 ALA 9 3HB ALA 9 -3.646 -0.869 -1.425 58 H ARG 10 H ARG 10 -2.795 -2.742 0.103 59 HA ARG 10 HA ARG 10 -0.709 -1.385 1.534 60 HB2 ARG 10 2HB ARG 10 -2.545 -3.696 2.245 61 HB3 ARG 10 1HB ARG 10 -1.626 -2.750 3.416 62 HG2 ARG 10 2HG ARG 10 -2.861 -0.788 2.979 63 HG3 ARG 10 1HG ARG 10 -3.489 -1.415 1.458 64 HD2 ARG 10 2HD ARG 10 -5.254 -1.497 3.168 65 HD3 ARG 10 1HD ARG 10 -4.758 -3.152 2.768 66 HE ARG 10 HE ARG 10 -3.040 -2.513 4.803 67 HH11 ARG 10 1HH2 ARG 10 -6.459 -2.255 4.378 68 HH12 ARG 10 2HH2 ARG 10 -6.812 -2.442 6.062 69 HH21 ARG 10 1HH1 ARG 10 -3.491 -2.755 7.002 70 HH22 ARG 10 2HH1 ARG 10 -5.135 -2.722 7.546 71 H ASP 11 H ASP 11 -1.224 -4.926 1.324 72 HA ASP 11 HA ASP 11 1.298 -5.723 2.279 73 HB2 ASP 11 2HB ASP 11 -0.925 -6.831 0.670 74 HB3 ASP 11 1HB ASP 11 0.614 -7.684 0.502 75 H HIS 12 H HIS 12 0.353 -4.758 -1.003 76 HA HIS 12 HA HIS 12 2.911 -5.551 -2.187 77 HB2 HIS 12 2HB HIS 12 0.560 -3.876 -3.122 78 HB3 HIS 12 1HB HIS 12 1.907 -4.356 -4.160 79 HD1 HIS 12 1HD HIS 12 1.737 -7.178 -2.189 80 HD2 HIS 12 2HD HIS 12 -0.882 -5.669 -5.058 81 HE1 HIS 12 1HE HIS 12 0.318 -9.129 -2.962 82 H SER 13 H SER 13 1.458 -2.561 -0.942 83 HA SER 13 HA SER 13 3.924 -1.057 -1.707 84 HB2 SER 13 2HB SER 13 1.373 0.063 -0.551 85 HB3 SER 13 1HB SER 13 2.543 0.860 -1.599 86 HG SER 13 HG SER 13 1.839 -0.374 -3.299 87 H ARG 14 H ARG 14 4.563 0.634 0.018 88 HA ARG 14 HA ARG 14 4.525 -0.677 2.713 89 HB2 ARG 14 2HB ARG 14 6.525 0.808 1.060 90 HB3 ARG 14 1HB ARG 14 6.630 0.983 2.813 91 HG2 ARG 14 2HG ARG 14 7.908 -0.912 2.599 92 HG3 ARG 14 1HG ARG 14 6.324 -1.686 2.677 93 HD2 ARG 14 2HD ARG 14 6.297 -2.168 0.404 94 HD3 ARG 14 1HD ARG 14 7.346 -0.795 -0.002 95 HE ARG 14 HE ARG 14 8.266 -3.434 0.757 96 HH11 ARG 14 1HH2 ARG 14 8.873 -0.044 1.002 97 HH12 ARG 14 2HH2 ARG 14 10.578 -0.235 1.237 98 HH21 ARG 14 1HH1 ARG 14 10.488 -3.696 1.065 99 HH22 ARG 14 2HH1 ARG 14 11.491 -2.300 1.272 100 H CYS 15 H CYS 15 3.815 2.235 0.918 101 HA CYS 15 HA CYS 15 3.828 4.229 2.894 102 HB2 CYS 15 2HB CYS 15 2.241 5.334 1.447 103 HB3 CYS 15 1HB CYS 15 3.303 4.375 0.413 104 H CYS 16 H CYS 16 1.697 1.474 2.567 105 HA CYS 16 HA CYS 16 -0.174 2.578 4.606 106 HB2 CYS 16 2HB CYS 16 -0.488 1.094 2.275 107 HB3 CYS 16 1HB CYS 16 -0.656 -0.118 3.550 108 HN1 NH2 17 H2 NH2 17 0.360 -0.582 6.639 109 HN2 NH2 17 H1 NH2 17 -0.926 -0.026 5.681 Start of MODEL 14 1 H1 ALA 1 H ALA 1 1.334 10.131 0.168 2 HA ALA 1 HA ALA 1 0.191 7.815 1.694 3 HB1 ALA 1 1HB ALA 1 -2.006 8.749 1.357 4 HB2 ALA 1 2HB ALA 1 -1.377 9.974 0.253 5 HB3 ALA 1 3HB ALA 1 -0.991 10.055 1.973 6 H CYS 2 H CYS 2 -0.004 6.035 0.379 7 HA CYS 2 HA CYS 2 0.079 6.467 -2.573 8 HB2 CYS 2 2HB CYS 2 1.514 4.685 -2.630 9 HB3 CYS 2 1HB CYS 2 1.723 5.039 -0.922 10 H ASN 3 H ASN 3 -2.306 6.451 -0.625 11 HA ASN 3 HA ASN 3 -4.502 5.575 -0.576 12 HB2 ASN 3 2HB ASN 3 -4.314 6.574 -2.837 13 HB3 ASN 3 1HB ASN 3 -3.710 5.034 -3.458 14 HD21 ASN 3 1HD2 ASN 3 -6.564 6.461 -1.801 15 HD22 ASN 3 2HD2 ASN 3 -7.681 5.355 -2.442 16 H CYS 4 H CYS 4 -3.724 3.765 0.827 17 HA CYS 4 HA CYS 4 -3.436 1.148 -0.587 18 HB2 CYS 4 2HB CYS 4 -2.401 0.441 1.469 19 HB3 CYS 4 1HB CYS 4 -1.772 2.049 1.110 20 H SER 5 H SER 5 -5.997 2.121 -0.683 21 HA SER 5 HA SER 5 -7.714 1.545 1.520 22 HB2 SER 5 2HB SER 5 -7.839 2.372 -1.204 23 HB3 SER 5 1HB SER 5 -8.991 1.049 -1.001 24 HG SER 5 HG SER 5 -9.898 3.086 -0.471 25 H SER 6 H SER 6 -6.305 -0.591 -0.918 26 HA SER 6 HA SER 6 -7.996 -2.845 0.101 27 HB2 SER 6 2HB SER 6 -6.564 -3.713 -2.107 28 HB3 SER 6 1HB SER 6 -8.208 -3.087 -2.142 29 HG SER 6 HG SER 6 -6.073 -2.062 -3.271 30 H LYS 7 H LYS 7 -6.978 -4.776 0.817 31 HA LYS 7 HA LYS 7 -4.497 -4.608 2.188 32 HB2 LYS 7 2HB LYS 7 -6.537 -6.307 2.179 33 HB3 LYS 7 1HB LYS 7 -5.535 -7.173 1.014 34 HG2 LYS 7 2HG LYS 7 -4.878 -8.085 3.080 35 HG3 LYS 7 1HG LYS 7 -3.634 -6.881 2.745 36 HD2 LYS 7 2HD LYS 7 -4.147 -6.263 4.904 37 HD3 LYS 7 1HD LYS 7 -5.358 -5.303 4.053 38 HE2 LYS 7 2HE LYS 7 -7.057 -7.013 4.435 39 HE3 LYS 7 1HE LYS 7 -5.850 -8.091 5.165 40 HZ1 LYS 7 3HZ LYS 7 -5.550 -6.685 6.963 41 HZ2 LYS 7 1HZ LYS 7 -7.224 -6.575 6.710 42 HZ3 LYS 7 2HZ LYS 7 -6.200 -5.336 6.160 43 H TRP 8 H TRP 8 -5.329 -5.695 -1.080 44 HA TRP 8 HA TRP 8 -2.830 -6.746 -1.908 45 HB2 TRP 8 2HB TRP 8 -5.206 -6.577 -3.020 46 HB3 TRP 8 1HB TRP 8 -4.600 -5.046 -3.662 47 HD1 TRP 8 HD TRP 8 -3.857 -8.814 -3.721 48 HE1 TRP 8 1HE TRP 8 -2.441 -9.332 -5.814 49 HE3 TRP 8 3HE TRP 8 -3.047 -4.072 -5.431 50 HZ2 TRP 8 2HZ TRP 8 -1.137 -7.918 -7.935 51 HZ3 TRP 8 3HZ TRP 8 -1.717 -3.685 -7.485 52 HH2 TRP 8 HH TRP 8 -0.762 -5.600 -8.738 53 H ALA 9 H ALA 9 -4.095 -3.409 -1.994 54 HA ALA 9 HA ALA 9 -1.667 -2.270 -3.124 55 HB1 ALA 9 1HB ALA 9 -2.877 -0.140 -2.339 56 HB2 ALA 9 2HB ALA 9 -4.148 -1.214 -1.755 57 HB3 ALA 9 3HB ALA 9 -3.755 -1.166 -3.474 58 H ARG 10 H ARG 10 -2.957 -2.678 0.164 59 HA ARG 10 HA ARG 10 -0.986 -1.035 1.486 60 HB2 ARG 10 2HB ARG 10 -2.683 -3.353 2.464 61 HB3 ARG 10 1HB ARG 10 -1.920 -2.136 3.485 62 HG2 ARG 10 2HG ARG 10 -3.368 -0.447 2.792 63 HG3 ARG 10 1HG ARG 10 -3.743 -1.258 1.270 64 HD2 ARG 10 2HD ARG 10 -5.587 -1.299 3.067 65 HD3 ARG 10 1HD ARG 10 -5.144 -2.870 2.377 66 HE ARG 10 HE ARG 10 -4.159 -3.455 4.446 67 HH11 ARG 10 1HH2 ARG 10 -4.742 -0.060 4.197 68 HH12 ARG 10 2HH2 ARG 10 -4.352 0.258 5.853 69 HH21 ARG 10 1HH1 ARG 10 -3.652 -3.050 6.608 70 HH22 ARG 10 2HH1 ARG 10 -3.739 -1.431 7.216 71 H ASP 11 H ASP 11 -1.304 -4.611 1.277 72 HA ASP 11 HA ASP 11 1.232 -5.128 2.545 73 HB2 ASP 11 2HB ASP 11 -1.019 -6.525 1.912 74 HB3 ASP 11 1HB ASP 11 0.093 -7.123 0.676 75 H HIS 12 H HIS 12 0.437 -4.192 -0.690 76 HA HIS 12 HA HIS 12 2.965 -5.332 -1.777 77 HB2 HIS 12 2HB HIS 12 0.590 -3.884 -2.989 78 HB3 HIS 12 1HB HIS 12 1.970 -4.470 -3.924 79 HD1 HIS 12 1HD HIS 12 1.728 -6.920 -1.446 80 HD2 HIS 12 2HD HIS 12 -0.644 -6.041 -4.759 81 HE1 HIS 12 1HE HIS 12 0.414 -9.023 -1.966 82 H SER 13 H SER 13 1.590 -2.304 -0.702 83 HA SER 13 HA SER 13 3.943 -0.825 -1.823 84 HB2 SER 13 2HB SER 13 1.329 0.244 -0.718 85 HB3 SER 13 1HB SER 13 2.516 1.125 -1.676 86 HG SER 13 HG SER 13 0.485 -0.020 -2.643 87 H ARG 14 H ARG 14 5.220 0.420 -0.391 88 HA ARG 14 HA ARG 14 5.276 -0.465 2.384 89 HB2 ARG 14 2HB ARG 14 7.216 1.081 2.462 90 HB3 ARG 14 1HB ARG 14 7.292 -0.011 1.078 91 HG2 ARG 14 2HG ARG 14 6.575 1.696 -0.429 92 HG3 ARG 14 1HG ARG 14 6.097 2.761 0.897 93 HD2 ARG 14 2HD ARG 14 8.547 2.704 1.638 94 HD3 ARG 14 1HD ARG 14 8.898 1.987 0.054 95 HE ARG 14 HE ARG 14 7.213 4.371 -0.101 96 HH11 ARG 14 1HH2 ARG 14 10.421 3.092 0.042 97 HH12 ARG 14 2HH2 ARG 14 11.133 4.449 -0.765 98 HH21 ARG 14 1HH1 ARG 14 8.131 6.140 -1.155 99 HH22 ARG 14 2HH1 ARG 14 9.838 6.171 -1.445 100 H CYS 15 H CYS 15 3.440 1.870 0.785 101 HA CYS 15 HA CYS 15 3.480 3.995 2.749 102 HB2 CYS 15 2HB CYS 15 1.779 4.913 1.386 103 HB3 CYS 15 1HB CYS 15 2.706 3.925 0.257 104 H CYS 16 H CYS 16 1.837 0.920 2.504 105 HA CYS 16 HA CYS 16 0.327 1.565 5.019 106 HB2 CYS 16 2HB CYS 16 -0.668 1.028 2.481 107 HB3 CYS 16 1HB CYS 16 -0.777 -0.535 3.294 108 HN1 NH2 17 H2 NH2 17 2.257 -2.023 4.419 109 HN2 NH2 17 H1 NH2 17 2.010 -0.967 3.114 Start of MODEL 15 1 H1 ALA 1 H ALA 1 0.108 10.775 -0.246 2 HA ALA 1 HA ALA 1 -0.622 9.397 2.023 3 HB1 ALA 1 1HB ALA 1 -2.736 11.233 1.051 4 HB2 ALA 1 2HB ALA 1 -2.460 10.598 2.673 5 HB3 ALA 1 3HB ALA 1 -3.288 9.611 1.469 6 H CYS 2 H CYS 2 0.500 8.044 0.294 7 HA CYS 2 HA CYS 2 -0.528 7.205 -2.142 8 HB2 CYS 2 2HB CYS 2 0.665 5.079 -1.641 9 HB3 CYS 2 1HB CYS 2 1.605 6.488 -1.153 10 H ASN 3 H ASN 3 -2.653 6.731 -2.520 11 HA ASN 3 HA ASN 3 -4.636 5.872 -0.750 12 HB2 ASN 3 2HB ASN 3 -5.094 6.648 -2.987 13 HB3 ASN 3 1HB ASN 3 -4.169 5.318 -3.692 14 HD21 ASN 3 1HD2 ASN 3 -7.282 6.242 -3.340 15 HD22 ASN 3 2HD2 ASN 3 -8.035 4.731 -3.154 16 H CYS 4 H CYS 4 -5.175 3.946 0.188 17 HA CYS 4 HA CYS 4 -4.069 1.399 -0.853 18 HB2 CYS 4 2HB CYS 4 -3.310 2.810 1.674 19 HB3 CYS 4 1HB CYS 4 -3.434 1.049 1.721 20 H SER 5 H SER 5 -6.709 2.138 -0.964 21 HA SER 5 HA SER 5 -8.241 1.428 1.391 22 HB2 SER 5 2HB SER 5 -8.607 2.417 -1.288 23 HB3 SER 5 1HB SER 5 -9.764 1.118 -0.985 24 HG SER 5 HG SER 5 -10.810 2.488 0.201 25 H SER 6 H SER 6 -6.324 -0.584 -0.369 26 HA SER 6 HA SER 6 -8.183 -2.899 0.055 27 HB2 SER 6 2HB SER 6 -6.398 -3.451 -2.079 28 HB3 SER 6 1HB SER 6 -8.141 -3.224 -2.174 29 HG SER 6 HG SER 6 -6.058 -1.362 -2.536 30 H LYS 7 H LYS 7 -7.139 -4.850 0.662 31 HA LYS 7 HA LYS 7 -4.766 -4.628 2.260 32 HB2 LYS 7 2HB LYS 7 -6.797 -6.358 2.046 33 HB3 LYS 7 1HB LYS 7 -5.634 -7.208 1.025 34 HG2 LYS 7 2HG LYS 7 -3.956 -6.902 2.928 35 HG3 LYS 7 1HG LYS 7 -5.329 -6.422 3.928 36 HD2 LYS 7 2HD LYS 7 -5.956 -8.565 4.203 37 HD3 LYS 7 1HD LYS 7 -5.943 -8.837 2.461 38 HE2 LYS 7 2HE LYS 7 -3.335 -8.720 3.968 39 HE3 LYS 7 1HE LYS 7 -4.281 -10.221 3.939 40 HZ1 LYS 7 3HZ LYS 7 -4.053 -8.831 1.402 41 HZ2 LYS 7 1HZ LYS 7 -3.965 -10.491 1.739 42 HZ3 LYS 7 2HZ LYS 7 -2.605 -9.502 1.985 43 H TRP 8 H TRP 8 -5.398 -5.845 -1.009 44 HA TRP 8 HA TRP 8 -2.887 -6.854 -1.759 45 HB2 TRP 8 2HB TRP 8 -5.184 -6.625 -2.975 46 HB3 TRP 8 1HB TRP 8 -4.570 -5.059 -3.514 47 HD1 TRP 8 HD TRP 8 -3.487 -8.773 -3.542 48 HE1 TRP 8 1HE TRP 8 -2.146 -9.194 -5.704 49 HE3 TRP 8 3HE TRP 8 -3.390 -4.040 -5.453 50 HZ2 TRP 8 2HZ TRP 8 -1.162 -7.717 -7.948 51 HZ3 TRP 8 3HZ TRP 8 -2.248 -3.575 -7.604 52 HH2 TRP 8 HH TRP 8 -1.133 -5.405 -8.852 53 H ALA 9 H ALA 9 -4.053 -3.482 -2.055 54 HA ALA 9 HA ALA 9 -1.592 -2.376 -3.001 55 HB1 ALA 9 1HB ALA 9 -3.127 -0.569 -1.332 56 HB2 ALA 9 2HB ALA 9 -4.205 -1.558 -2.316 57 HB3 ALA 9 3HB ALA 9 -2.960 -0.578 -3.088 58 H ARG 10 H ARG 10 -2.844 -2.884 0.293 59 HA ARG 10 HA ARG 10 -0.786 -1.465 1.697 60 HB2 ARG 10 2HB ARG 10 -2.658 -3.747 2.369 61 HB3 ARG 10 1HB ARG 10 -1.627 -2.978 3.575 62 HG2 ARG 10 2HG ARG 10 -2.657 -0.797 3.083 63 HG3 ARG 10 1HG ARG 10 -3.672 -1.549 1.854 64 HD2 ARG 10 2HD ARG 10 -3.955 -3.060 4.274 65 HD3 ARG 10 1HD ARG 10 -4.204 -1.343 4.651 66 HE ARG 10 HE ARG 10 -5.563 -1.805 2.235 67 HH11 ARG 10 1HH2 ARG 10 -5.604 -2.945 5.495 68 HH12 ARG 10 2HH2 ARG 10 -7.299 -3.298 5.485 69 HH21 ARG 10 1HH1 ARG 10 -7.775 -2.262 2.213 70 HH22 ARG 10 2HH1 ARG 10 -8.526 -2.910 3.632 71 H ASP 11 H ASP 11 -1.139 -4.964 0.980 72 HA ASP 11 HA ASP 11 1.387 -5.712 2.155 73 HB2 ASP 11 2HB ASP 11 -0.895 -6.923 1.108 74 HB3 ASP 11 1HB ASP 11 0.384 -7.401 -0.015 75 H HIS 12 H HIS 12 0.608 -4.116 -0.771 76 HA HIS 12 HA HIS 12 3.151 -4.996 -2.068 77 HB2 HIS 12 2HB HIS 12 0.731 -3.484 -3.107 78 HB3 HIS 12 1HB HIS 12 2.089 -4.043 -4.090 79 HD1 HIS 12 1HD HIS 12 2.180 -6.765 -2.184 80 HD2 HIS 12 2HD HIS 12 -0.943 -5.373 -4.564 81 HE1 HIS 12 1HE HIS 12 0.721 -8.770 -2.698 82 H SER 13 H SER 13 1.461 -2.163 -0.790 83 HA SER 13 HA SER 13 3.618 -0.351 -1.716 84 HB2 SER 13 2HB SER 13 2.009 1.245 -1.457 85 HB3 SER 13 1HB SER 13 0.904 -0.121 -1.357 86 HG SER 13 HG SER 13 2.135 1.327 0.745 87 H ARG 14 H ARG 14 5.144 0.553 -0.319 88 HA ARG 14 HA ARG 14 5.526 -0.765 2.282 89 HB2 ARG 14 2HB ARG 14 7.112 0.317 0.270 90 HB3 ARG 14 1HB ARG 14 7.261 1.490 1.578 91 HG2 ARG 14 2HG ARG 14 7.395 -1.243 2.576 92 HG3 ARG 14 1HG ARG 14 8.642 -0.933 1.367 93 HD2 ARG 14 2HD ARG 14 8.234 1.203 3.404 94 HD3 ARG 14 1HD ARG 14 8.992 -0.300 3.966 95 HE ARG 14 HE ARG 14 10.088 0.633 1.431 96 HH11 ARG 14 1HH2 ARG 14 10.177 0.885 4.875 97 HH12 ARG 14 2HH2 ARG 14 11.816 1.445 4.920 98 HH21 ARG 14 1HH1 ARG 14 12.226 1.363 1.479 99 HH22 ARG 14 2HH1 ARG 14 12.974 1.714 3.001 100 H CYS 15 H CYS 15 4.148 2.198 1.104 101 HA CYS 15 HA CYS 15 4.499 3.707 3.591 102 HB2 CYS 15 2HB CYS 15 3.075 5.334 2.389 103 HB3 CYS 15 1HB CYS 15 4.357 4.730 1.333 104 H CYS 16 H CYS 16 2.422 1.203 2.588 105 HA CYS 16 HA CYS 16 0.307 2.039 4.535 106 HB2 CYS 16 2HB CYS 16 0.226 0.094 2.205 107 HB3 CYS 16 1HB CYS 16 -1.151 0.641 3.159 108 HN1 NH2 17 H2 NH2 17 0.221 -1.499 5.752 109 HN2 NH2 17 H1 NH2 17 -0.876 -0.446 4.999 Start of MODEL 16 1 H1 ALA 1 H ALA 1 0.290 9.414 -4.389 2 HA ALA 1 HA ALA 1 0.511 9.170 -1.466 3 HB1 ALA 1 1HB ALA 1 -1.826 9.696 -1.047 4 HB2 ALA 1 2HB ALA 1 -2.133 9.883 -2.774 5 HB3 ALA 1 3HB ALA 1 -1.109 11.045 -1.929 6 H CYS 2 H CYS 2 1.115 6.986 -1.900 7 HA CYS 2 HA CYS 2 -0.114 5.167 -3.670 8 HB2 CYS 2 2HB CYS 2 0.770 3.480 -1.979 9 HB3 CYS 2 1HB CYS 2 1.949 4.677 -2.518 10 H ASN 3 H ASN 3 -2.417 5.318 -3.666 11 HA ASN 3 HA ASN 3 -4.116 5.441 -1.410 12 HB2 ASN 3 2HB ASN 3 -5.819 4.808 -2.976 13 HB3 ASN 3 1HB ASN 3 -4.608 5.695 -3.908 14 HD21 ASN 3 1HD2 ASN 3 -3.005 4.334 -5.147 15 HD22 ASN 3 2HD2 ASN 3 -3.468 2.789 -5.666 16 H CYS 4 H CYS 4 -4.327 3.970 0.241 17 HA CYS 4 HA CYS 4 -3.724 1.096 -0.367 18 HB2 CYS 4 2HB CYS 4 -3.858 2.064 2.448 19 HB3 CYS 4 1HB CYS 4 -2.728 0.943 1.697 20 H SER 5 H SER 5 -6.197 1.774 -1.137 21 HA SER 5 HA SER 5 -8.144 1.511 1.057 22 HB2 SER 5 2HB SER 5 -8.180 2.828 -1.254 23 HB3 SER 5 1HB SER 5 -8.813 1.295 -1.856 24 HG SER 5 HG SER 5 -10.448 2.752 -1.099 25 H SER 6 H SER 6 -6.164 -0.723 0.139 26 HA SER 6 HA SER 6 -8.101 -2.919 0.410 27 HB2 SER 6 2HB SER 6 -6.624 -3.635 -1.875 28 HB3 SER 6 1HB SER 6 -8.332 -3.215 -1.816 29 HG SER 6 HG SER 6 -6.110 -1.513 -2.264 30 H LYS 7 H LYS 7 -7.056 -4.878 0.998 31 HA LYS 7 HA LYS 7 -4.562 -4.733 2.358 32 HB2 LYS 7 2HB LYS 7 -6.040 -6.484 2.919 33 HB3 LYS 7 1HB LYS 7 -6.340 -6.887 1.230 34 HG2 LYS 7 2HG LYS 7 -3.528 -7.155 2.102 35 HG3 LYS 7 1HG LYS 7 -4.653 -8.295 2.839 36 HD2 LYS 7 2HD LYS 7 -5.340 -8.154 0.095 37 HD3 LYS 7 1HD LYS 7 -3.584 -8.304 0.164 38 HE2 LYS 7 2HE LYS 7 -3.752 -10.301 1.552 39 HE3 LYS 7 1HE LYS 7 -5.514 -10.114 1.661 40 HZ1 LYS 7 3HZ LYS 7 -3.884 -11.010 -0.574 41 HZ2 LYS 7 1HZ LYS 7 -5.154 -9.958 -0.971 42 HZ3 LYS 7 2HZ LYS 7 -5.481 -11.417 -0.165 43 H TRP 8 H TRP 8 -5.423 -5.848 -0.908 44 HA TRP 8 HA TRP 8 -2.928 -6.787 -1.831 45 HB2 TRP 8 2HB TRP 8 -5.308 -6.616 -2.901 46 HB3 TRP 8 1HB TRP 8 -4.773 -5.027 -3.453 47 HD1 TRP 8 HD TRP 8 -3.675 -8.727 -3.644 48 HE1 TRP 8 1HE TRP 8 -2.400 -9.072 -5.860 49 HE3 TRP 8 3HE TRP 8 -3.611 -3.924 -5.379 50 HZ2 TRP 8 2HZ TRP 8 -1.478 -7.513 -8.075 51 HZ3 TRP 8 3HZ TRP 8 -2.529 -3.383 -7.540 52 HH2 TRP 8 HH TRP 8 -1.463 -5.169 -8.891 53 H ALA 9 H ALA 9 -4.230 -3.462 -1.822 54 HA ALA 9 HA ALA 9 -1.906 -2.199 -2.946 55 HB1 ALA 9 1HB ALA 9 -4.026 -1.069 -2.868 56 HB2 ALA 9 2HB ALA 9 -2.959 -0.179 -1.782 57 HB3 ALA 9 3HB ALA 9 -4.153 -1.298 -1.124 58 H ARG 10 H ARG 10 -2.893 -2.842 0.417 59 HA ARG 10 HA ARG 10 -0.663 -1.530 1.671 60 HB2 ARG 10 2HB ARG 10 -2.559 -3.742 2.505 61 HB3 ARG 10 1HB ARG 10 -1.468 -2.917 3.617 62 HG2 ARG 10 2HG ARG 10 -2.611 -0.891 3.447 63 HG3 ARG 10 1HG ARG 10 -3.305 -1.300 1.878 64 HD2 ARG 10 2HD ARG 10 -5.001 -1.399 3.708 65 HD3 ARG 10 1HD ARG 10 -4.761 -2.986 2.957 66 HE ARG 10 HE ARG 10 -2.887 -3.039 4.934 67 HH11 ARG 10 1HH2 ARG 10 -6.226 -2.141 4.879 68 HH12 ARG 10 2HH2 ARG 10 -6.501 -2.586 6.530 69 HH21 ARG 10 1HH1 ARG 10 -3.241 -3.621 7.081 70 HH22 ARG 10 2HH1 ARG 10 -4.817 -3.424 7.772 71 H ASP 11 H ASP 11 -1.263 -4.948 0.808 72 HA ASP 11 HA ASP 11 1.264 -5.901 1.862 73 HB2 ASP 11 2HB ASP 11 -1.156 -6.879 0.623 74 HB3 ASP 11 1HB ASP 11 0.250 -7.649 -0.121 75 H HIS 12 H HIS 12 0.688 -3.930 -0.770 76 HA HIS 12 HA HIS 12 2.993 -5.098 -2.300 77 HB2 HIS 12 2HB HIS 12 0.600 -3.442 -3.168 78 HB3 HIS 12 1HB HIS 12 1.912 -3.939 -4.243 79 HD1 HIS 12 1HD HIS 12 2.047 -6.790 -2.534 80 HD2 HIS 12 2HD HIS 12 -1.148 -5.209 -4.689 81 HE1 HIS 12 1HE HIS 12 0.548 -8.743 -3.131 82 H SER 13 H SER 13 1.694 -2.252 -0.726 83 HA SER 13 HA SER 13 4.038 -0.653 -1.690 84 HB2 SER 13 2HB SER 13 1.312 0.079 -0.583 85 HB3 SER 13 1HB SER 13 2.569 1.263 -0.929 86 HG SER 13 HG SER 13 0.928 -0.151 -2.629 87 H ARG 14 H ARG 14 5.108 0.700 -0.050 88 HA ARG 14 HA ARG 14 5.308 -0.672 2.563 89 HB2 ARG 14 2HB ARG 14 6.798 1.748 1.508 90 HB3 ARG 14 1HB ARG 14 7.329 0.624 2.760 91 HG2 ARG 14 2HG ARG 14 6.751 -0.951 0.481 92 HG3 ARG 14 1HG ARG 14 7.678 0.435 -0.096 93 HD2 ARG 14 2HD ARG 14 9.407 -0.002 1.628 94 HD3 ARG 14 1HD ARG 14 8.488 -1.421 2.172 95 HE ARG 14 HE ARG 14 8.766 -1.711 -0.608 96 HH11 ARG 14 1HH2 ARG 14 10.784 -1.429 2.182 97 HH12 ARG 14 2HH2 ARG 14 12.065 -2.379 1.509 98 HH21 ARG 14 1HH1 ARG 14 10.433 -2.953 -1.493 99 HH22 ARG 14 2HH1 ARG 14 11.867 -3.242 -0.565 100 H CYS 15 H CYS 15 4.812 2.683 1.404 101 HA CYS 15 HA CYS 15 4.331 4.062 3.738 102 HB2 CYS 15 2HB CYS 15 2.626 5.324 2.309 103 HB3 CYS 15 1HB CYS 15 4.223 5.113 1.581 104 H CYS 16 H CYS 16 2.194 1.671 2.239 105 HA CYS 16 HA CYS 16 0.057 2.200 4.225 106 HB2 CYS 16 2HB CYS 16 0.183 0.075 2.074 107 HB3 CYS 16 1HB CYS 16 -1.250 0.796 2.803 108 HN1 NH2 17 H2 NH2 17 0.277 -0.944 5.993 109 HN2 NH2 17 H1 NH2 17 -0.822 0.236 5.462 Start of MODEL 17 1 H1 ALA 1 H ALA 1 1.391 6.670 -6.369 2 HA ALA 1 HA ALA 1 0.263 8.251 -4.319 3 HB1 ALA 1 1HB ALA 1 -2.132 8.067 -4.797 4 HB2 ALA 1 2HB ALA 1 -1.791 7.144 -6.261 5 HB3 ALA 1 3HB ALA 1 -1.323 8.841 -6.159 6 H CYS 2 H CYS 2 0.787 6.777 -2.746 7 HA CYS 2 HA CYS 2 1.093 4.038 -2.848 8 HB2 CYS 2 2HB CYS 2 1.315 5.823 -0.949 9 HB3 CYS 2 1HB CYS 2 -0.336 5.348 -0.545 10 H ASN 3 H ASN 3 -1.991 5.725 -2.152 11 HA ASN 3 HA ASN 3 -4.202 4.859 -2.105 12 HB2 ASN 3 2HB ASN 3 -3.447 5.078 -4.527 13 HB3 ASN 3 1HB ASN 3 -3.103 3.344 -4.489 14 HD21 ASN 3 1HD2 ASN 3 -5.779 5.683 -3.934 15 HD22 ASN 3 2HD2 ASN 3 -7.014 4.601 -4.366 16 H CYS 4 H CYS 4 -3.151 3.507 -0.119 17 HA CYS 4 HA CYS 4 -3.089 0.600 -0.703 18 HB2 CYS 4 2HB CYS 4 -2.149 0.441 1.484 19 HB3 CYS 4 1HB CYS 4 -1.479 1.925 0.810 20 H SER 5 H SER 5 -5.613 2.072 -1.014 21 HA SER 5 HA SER 5 -7.393 1.857 1.175 22 HB2 SER 5 2HB SER 5 -7.458 2.102 -1.754 23 HB3 SER 5 1HB SER 5 -8.895 1.326 -1.085 24 HG SER 5 HG SER 5 -7.860 3.901 -0.659 25 H SER 6 H SER 6 -6.181 -0.625 -1.017 26 HA SER 6 HA SER 6 -8.008 -2.637 0.252 27 HB2 SER 6 2HB SER 6 -6.640 -3.757 -1.928 28 HB3 SER 6 1HB SER 6 -8.304 -3.185 -1.920 29 HG SER 6 HG SER 6 -7.648 -1.250 -2.706 30 H LYS 7 H LYS 7 -7.075 -4.575 1.093 31 HA LYS 7 HA LYS 7 -4.580 -4.410 2.419 32 HB2 LYS 7 2HB LYS 7 -6.680 -6.114 2.389 33 HB3 LYS 7 1HB LYS 7 -5.541 -7.055 1.424 34 HG2 LYS 7 2HG LYS 7 -3.983 -7.203 3.169 35 HG3 LYS 7 1HG LYS 7 -4.656 -5.809 4.016 36 HD2 LYS 7 2HD LYS 7 -5.345 -7.750 5.251 37 HD3 LYS 7 1HD LYS 7 -6.764 -7.183 4.371 38 HE2 LYS 7 2HE LYS 7 -6.714 -8.968 2.868 39 HE3 LYS 7 1HE LYS 7 -4.973 -9.234 3.087 40 HZ1 LYS 7 3HZ LYS 7 -6.708 -10.759 4.294 41 HZ2 LYS 7 1HZ LYS 7 -6.744 -9.486 5.413 42 HZ3 LYS 7 2HZ LYS 7 -5.281 -10.282 5.080 43 H TRP 8 H TRP 8 -5.446 -5.774 -0.741 44 HA TRP 8 HA TRP 8 -2.978 -6.866 -1.556 45 HB2 TRP 8 2HB TRP 8 -5.283 -6.815 -2.692 46 HB3 TRP 8 1HB TRP 8 -4.845 -5.211 -3.277 47 HD1 TRP 8 HD TRP 8 -3.413 -8.807 -3.347 48 HE1 TRP 8 1HE TRP 8 -2.170 -9.126 -5.587 49 HE3 TRP 8 3HE TRP 8 -3.927 -4.121 -5.312 50 HZ2 TRP 8 2HZ TRP 8 -1.485 -7.591 -7.906 51 HZ3 TRP 8 3HZ TRP 8 -2.977 -3.579 -7.538 52 HH2 TRP 8 HH TRP 8 -1.758 -5.306 -8.834 53 H ALA 9 H ALA 9 -4.194 -3.531 -1.963 54 HA ALA 9 HA ALA 9 -1.790 -2.475 -3.132 55 HB1 ALA 9 1HB ALA 9 -3.818 -1.006 -1.429 56 HB2 ALA 9 2HB ALA 9 -4.164 -1.536 -3.075 57 HB3 ALA 9 3HB ALA 9 -2.877 -0.367 -2.777 58 H ARG 10 H ARG 10 -2.902 -2.714 0.253 59 HA ARG 10 HA ARG 10 -0.835 -1.160 1.466 60 HB2 ARG 10 2HB ARG 10 -2.439 -3.546 2.447 61 HB3 ARG 10 1HB ARG 10 -1.528 -2.457 3.490 62 HG2 ARG 10 2HG ARG 10 -2.904 -0.568 2.790 63 HG3 ARG 10 1HG ARG 10 -3.770 -1.589 1.643 64 HD2 ARG 10 2HD ARG 10 -4.296 -3.057 3.765 65 HD3 ARG 10 1HD ARG 10 -3.922 -1.563 4.648 66 HE ARG 10 HE ARG 10 -5.721 -1.207 2.352 67 HH11 ARG 10 1HH2 ARG 10 -5.379 -1.811 5.742 68 HH12 ARG 10 2HH2 ARG 10 -6.955 -1.213 6.134 69 HH21 ARG 10 1HH1 ARG 10 -7.773 -0.429 2.858 70 HH22 ARG 10 2HH1 ARG 10 -8.307 -0.430 4.507 71 H ASP 11 H ASP 11 -1.089 -4.736 1.520 72 HA ASP 11 HA ASP 11 1.515 -5.311 2.389 73 HB2 ASP 11 2HB ASP 11 -0.517 -6.819 2.022 74 HB3 ASP 11 1HB ASP 11 -0.033 -6.894 0.324 75 H HIS 12 H HIS 12 0.403 -4.503 -0.873 76 HA HIS 12 HA HIS 12 3.008 -5.135 -2.094 77 HB2 HIS 12 2HB HIS 12 0.506 -3.756 -3.130 78 HB3 HIS 12 1HB HIS 12 1.837 -4.354 -4.128 79 HD1 HIS 12 1HD HIS 12 1.959 -6.911 -1.921 80 HD2 HIS 12 2HD HIS 12 -1.089 -5.805 -4.539 81 HE1 HIS 12 1HE HIS 12 0.546 -8.981 -2.293 82 H SER 13 H SER 13 1.185 -2.274 -1.064 83 HA SER 13 HA SER 13 3.029 -0.342 -2.205 84 HB2 SER 13 2HB SER 13 1.677 1.214 -0.866 85 HB3 SER 13 1HB SER 13 0.627 0.048 -1.664 86 HG SER 13 HG SER 13 0.123 0.305 0.558 87 H ARG 14 H ARG 14 3.619 1.375 -0.119 88 HA ARG 14 HA ARG 14 5.272 -0.287 1.749 89 HB2 ARG 14 2HB ARG 14 7.132 1.095 1.311 90 HB3 ARG 14 1HB ARG 14 6.406 0.835 -0.272 91 HG2 ARG 14 2HG ARG 14 5.352 3.000 -0.233 92 HG3 ARG 14 1HG ARG 14 5.791 3.243 1.459 93 HD2 ARG 14 2HD ARG 14 7.756 4.151 0.806 94 HD3 ARG 14 1HD ARG 14 8.183 2.623 0.010 95 HE ARG 14 HE ARG 14 6.266 4.160 -1.544 96 HH11 ARG 14 1HH2 ARG 14 9.595 3.731 -0.722 97 HH12 ARG 14 2HH2 ARG 14 10.181 4.442 -2.187 98 HH21 ARG 14 1HH1 ARG 14 7.021 5.089 -3.457 99 HH22 ARG 14 2HH1 ARG 14 8.727 5.205 -3.738 100 H CYS 15 H CYS 15 3.179 2.461 1.300 101 HA CYS 15 HA CYS 15 3.792 3.697 3.889 102 HB2 CYS 15 2HB CYS 15 2.123 5.278 3.198 103 HB3 CYS 15 1HB CYS 15 2.984 4.813 1.728 104 H CYS 16 H CYS 16 1.702 1.193 2.696 105 HA CYS 16 HA CYS 16 0.189 1.201 5.289 106 HB2 CYS 16 2HB CYS 16 -0.534 0.987 2.477 107 HB3 CYS 16 1HB CYS 16 -1.154 -0.381 3.409 108 HN1 NH2 17 H2 NH2 17 1.230 -2.516 3.869 109 HN2 NH2 17 H1 NH2 17 0.550 -1.366 2.824 Start of MODEL 18 1 H1 ALA 1 H ALA 1 -0.435 11.422 -1.684 2 HA ALA 1 HA ALA 1 0.714 9.412 0.164 3 HB1 ALA 1 1HB ALA 1 -1.253 9.763 1.229 4 HB2 ALA 1 2HB ALA 1 -2.171 9.389 -0.229 5 HB3 ALA 1 3HB ALA 1 -1.576 11.028 0.043 6 H CYS 2 H CYS 2 0.040 7.136 -0.014 7 HA CYS 2 HA CYS 2 -0.381 6.313 -2.853 8 HB2 CYS 2 2HB CYS 2 0.655 4.167 -2.021 9 HB3 CYS 2 1HB CYS 2 1.711 5.570 -1.876 10 H ASN 3 H ASN 3 -2.673 6.337 -2.880 11 HA ASN 3 HA ASN 3 -4.536 5.557 -1.001 12 HB2 ASN 3 2HB ASN 3 -5.738 4.591 -3.140 13 HB3 ASN 3 1HB ASN 3 -5.365 6.314 -3.052 14 HD21 ASN 3 1HD2 ASN 3 -2.744 3.990 -3.538 15 HD22 ASN 3 2HD2 ASN 3 -2.453 4.388 -5.160 16 H CYS 4 H CYS 4 -4.615 3.751 0.266 17 HA CYS 4 HA CYS 4 -4.021 1.102 -1.002 18 HB2 CYS 4 2HB CYS 4 -2.831 2.467 1.369 19 HB3 CYS 4 1HB CYS 4 -3.105 0.727 1.499 20 H SER 5 H SER 5 -6.620 2.028 -0.739 21 HA SER 5 HA SER 5 -7.880 1.390 1.775 22 HB2 SER 5 2HB SER 5 -9.073 2.781 0.320 23 HB3 SER 5 1HB SER 5 -8.694 1.795 -1.090 24 HG SER 5 HG SER 5 -10.550 1.325 0.988 25 H SER 6 H SER 6 -6.412 -0.597 -0.516 26 HA SER 6 HA SER 6 -8.132 -2.935 0.253 27 HB2 SER 6 2HB SER 6 -6.528 -3.541 -1.988 28 HB3 SER 6 1HB SER 6 -8.260 -3.227 -1.979 29 HG SER 6 HG SER 6 -7.440 -1.700 -3.300 30 H LYS 7 H LYS 7 -7.047 -4.879 0.816 31 HA LYS 7 HA LYS 7 -4.585 -4.656 2.257 32 HB2 LYS 7 2HB LYS 7 -6.621 -6.427 2.075 33 HB3 LYS 7 1HB LYS 7 -5.434 -7.254 1.065 34 HG2 LYS 7 2HG LYS 7 -4.190 -7.842 2.851 35 HG3 LYS 7 1HG LYS 7 -4.236 -6.204 3.505 36 HD2 LYS 7 2HD LYS 7 -6.500 -6.630 4.405 37 HD3 LYS 7 1HD LYS 7 -6.436 -8.275 3.771 38 HE2 LYS 7 2HE LYS 7 -4.400 -8.692 5.177 39 HE3 LYS 7 1HE LYS 7 -4.615 -7.083 5.893 40 HZ1 LYS 7 3HZ LYS 7 -7.105 -8.108 6.005 41 HZ2 LYS 7 1HZ LYS 7 -6.002 -8.127 7.294 42 HZ3 LYS 7 2HZ LYS 7 -6.162 -9.492 6.293 43 H TRP 8 H TRP 8 -5.386 -5.826 -0.994 44 HA TRP 8 HA TRP 8 -2.894 -6.784 -1.886 45 HB2 TRP 8 2HB TRP 8 -5.272 -6.612 -2.963 46 HB3 TRP 8 1HB TRP 8 -4.714 -5.044 -3.555 47 HD1 TRP 8 HD TRP 8 -3.645 -8.758 -3.639 48 HE1 TRP 8 1HE TRP 8 -2.376 -9.174 -5.846 49 HE3 TRP 8 3HE TRP 8 -3.563 -4.010 -5.515 50 HZ2 TRP 8 2HZ TRP 8 -1.450 -7.686 -8.109 51 HZ3 TRP 8 3HZ TRP 8 -2.485 -3.538 -7.695 52 HH2 TRP 8 HH TRP 8 -1.430 -5.367 -8.995 53 H ALA 9 H ALA 9 -4.164 -3.437 -2.041 54 HA ALA 9 HA ALA 9 -1.786 -2.264 -3.153 55 HB1 ALA 9 1HB ALA 9 -4.178 -1.305 -1.584 56 HB2 ALA 9 2HB ALA 9 -3.803 -1.037 -3.286 57 HB3 ALA 9 3HB ALA 9 -2.897 -0.181 -2.037 58 H ARG 10 H ARG 10 -2.863 -2.853 0.179 59 HA ARG 10 HA ARG 10 -0.698 -1.413 1.454 60 HB2 ARG 10 2HB ARG 10 -2.635 -3.577 2.329 61 HB3 ARG 10 1HB ARG 10 -1.574 -2.708 3.438 62 HG2 ARG 10 2HG ARG 10 -2.599 -0.574 2.775 63 HG3 ARG 10 1HG ARG 10 -3.639 -1.420 1.628 64 HD2 ARG 10 2HD ARG 10 -3.858 -2.685 4.210 65 HD3 ARG 10 1HD ARG 10 -4.173 -0.945 4.370 66 HE ARG 10 HE ARG 10 -5.562 -1.585 2.093 67 HH11 ARG 10 1HH2 ARG 10 -5.375 -2.952 5.261 68 HH12 ARG 10 2HH2 ARG 10 -7.006 -3.534 5.245 69 HH21 ARG 10 1HH1 ARG 10 -7.691 -2.342 2.064 70 HH22 ARG 10 2HH1 ARG 10 -8.312 -3.195 3.437 71 H ASP 11 H ASP 11 -1.290 -4.882 0.786 72 HA ASP 11 HA ASP 11 1.183 -5.807 1.955 73 HB2 ASP 11 2HB ASP 11 -1.191 -6.843 0.866 74 HB3 ASP 11 1HB ASP 11 0.096 -7.468 -0.170 75 H HIS 12 H HIS 12 0.580 -4.072 -0.902 76 HA HIS 12 HA HIS 12 3.025 -5.190 -2.224 77 HB2 HIS 12 2HB HIS 12 0.670 -3.582 -3.265 78 HB3 HIS 12 1HB HIS 12 2.021 -4.140 -4.257 79 HD1 HIS 12 1HD HIS 12 2.075 -6.915 -2.437 80 HD2 HIS 12 2HD HIS 12 -1.045 -5.404 -4.756 81 HE1 HIS 12 1HE HIS 12 0.569 -8.877 -2.981 82 H SER 13 H SER 13 1.784 -2.447 -0.556 83 HA SER 13 HA SER 13 4.071 -0.776 -1.554 84 HB2 SER 13 2HB SER 13 1.346 -0.308 -1.655 85 HB3 SER 13 1HB SER 13 1.829 0.565 -0.204 86 HG SER 13 HG SER 13 3.643 1.291 -1.719 87 H ARG 14 H ARG 14 5.159 0.511 0.089 88 HA ARG 14 HA ARG 14 5.142 -0.776 2.759 89 HB2 ARG 14 2HB ARG 14 6.941 0.876 1.070 90 HB3 ARG 14 1HB ARG 14 7.089 1.124 2.810 91 HG2 ARG 14 2HG ARG 14 7.580 -1.184 3.193 92 HG3 ARG 14 1HG ARG 14 7.105 -1.629 1.553 93 HD2 ARG 14 2HD ARG 14 9.059 0.288 1.108 94 HD3 ARG 14 1HD ARG 14 9.680 -0.597 2.515 95 HE ARG 14 HE ARG 14 9.872 -2.528 1.158 96 HH11 ARG 14 1HH2 ARG 14 7.875 -0.111 -0.294 97 HH12 ARG 14 2HH2 ARG 14 7.748 -0.944 -1.807 98 HH21 ARG 14 1HH1 ARG 14 9.717 -3.616 -0.809 99 HH22 ARG 14 2HH1 ARG 14 8.790 -2.926 -2.099 100 H CYS 15 H CYS 15 4.823 2.505 1.366 101 HA CYS 15 HA CYS 15 4.453 4.046 3.654 102 HB2 CYS 15 2HB CYS 15 2.975 5.420 2.144 103 HB3 CYS 15 1HB CYS 15 4.497 4.932 1.388 104 H CYS 16 H CYS 16 2.284 1.635 2.316 105 HA CYS 16 HA CYS 16 -0.000 2.507 3.966 106 HB2 CYS 16 2HB CYS 16 0.300 -0.043 2.362 107 HB3 CYS 16 1HB CYS 16 -1.181 0.838 2.740 108 HN1 NH2 17 H2 NH2 17 0.020 -0.133 6.417 109 HN2 NH2 17 H1 NH2 17 -0.995 0.920 5.556 Start of MODEL 19 1 H1 ALA 1 H ALA 1 -0.814 10.485 4.819 2 HA ALA 1 HA ALA 1 -1.980 8.387 5.817 3 HB1 ALA 1 1HB ALA 1 -3.971 9.272 5.107 4 HB2 ALA 1 2HB ALA 1 -3.512 9.182 3.406 5 HB3 ALA 1 3HB ALA 1 -2.939 10.517 4.405 6 H CYS 2 H CYS 2 -0.902 8.373 2.449 7 HA CYS 2 HA CYS 2 -0.685 6.587 0.910 8 HB2 CYS 2 2HB CYS 2 0.829 5.700 2.490 9 HB3 CYS 2 1HB CYS 2 -0.437 5.388 3.666 10 H ASN 3 H ASN 3 -2.740 6.597 -0.098 11 HA ASN 3 HA ASN 3 -5.246 5.930 0.812 12 HB2 ASN 3 2HB ASN 3 -3.758 5.833 -1.694 13 HB3 ASN 3 1HB ASN 3 -5.042 4.619 -1.648 14 HD21 ASN 3 1HD2 ASN 3 -4.877 7.277 -3.158 15 HD22 ASN 3 2HD2 ASN 3 -6.289 8.105 -2.710 16 H CYS 4 H CYS 4 -3.339 3.429 -0.858 17 HA CYS 4 HA CYS 4 -3.582 1.058 -0.677 18 HB2 CYS 4 2HB CYS 4 -2.431 0.394 1.343 19 HB3 CYS 4 1HB CYS 4 -1.766 1.943 0.823 20 H SER 5 H SER 5 -6.149 2.056 -0.593 21 HA SER 5 HA SER 5 -7.611 1.331 1.803 22 HB2 SER 5 2HB SER 5 -8.296 1.916 -1.081 23 HB3 SER 5 1HB SER 5 -9.540 1.515 0.102 24 HG SER 5 HG SER 5 -7.821 3.735 -0.037 25 H SER 6 H SER 6 -6.027 -0.605 -0.411 26 HA SER 6 HA SER 6 -7.943 -2.870 0.059 27 HB2 SER 6 2HB SER 6 -6.344 -3.404 -2.200 28 HB3 SER 6 1HB SER 6 -8.052 -2.981 -2.192 29 HG SER 6 HG SER 6 -7.049 -1.445 -3.410 30 H LYS 7 H LYS 7 -6.972 -4.891 0.553 31 HA LYS 7 HA LYS 7 -4.538 -4.916 2.030 32 HB2 LYS 7 2HB LYS 7 -6.580 -6.577 1.774 33 HB3 LYS 7 1HB LYS 7 -5.563 -7.311 0.534 34 HG2 LYS 7 2HG LYS 7 -3.932 -7.957 2.052 35 HG3 LYS 7 1HG LYS 7 -4.344 -6.678 3.194 36 HD2 LYS 7 2HD LYS 7 -6.207 -7.837 4.025 37 HD3 LYS 7 1HD LYS 7 -6.315 -8.869 2.599 38 HE2 LYS 7 2HE LYS 7 -3.736 -9.133 3.974 39 HE3 LYS 7 1HE LYS 7 -5.116 -9.599 4.988 40 HZ1 LYS 7 3HZ LYS 7 -4.060 -11.198 3.125 41 HZ2 LYS 7 1HZ LYS 7 -5.260 -10.425 2.210 42 HZ3 LYS 7 2HZ LYS 7 -5.683 -11.276 3.618 43 H TRP 8 H TRP 8 -5.254 -5.595 -1.365 44 HA TRP 8 HA TRP 8 -2.748 -6.614 -2.208 45 HB2 TRP 8 2HB TRP 8 -5.106 -6.271 -3.342 46 HB3 TRP 8 1HB TRP 8 -4.415 -4.733 -3.863 47 HD1 TRP 8 HD TRP 8 -3.814 -8.522 -4.142 48 HE1 TRP 8 1HE TRP 8 -2.399 -8.965 -6.253 49 HE3 TRP 8 3HE TRP 8 -2.825 -3.721 -5.557 50 HZ2 TRP 8 2HZ TRP 8 -1.028 -7.476 -8.274 51 HZ3 TRP 8 3HZ TRP 8 -1.466 -3.259 -7.577 52 HH2 TRP 8 HH TRP 8 -0.566 -5.129 -8.936 53 H ALA 9 H ALA 9 -3.933 -3.248 -2.018 54 HA ALA 9 HA ALA 9 -1.382 -2.130 -2.927 55 HB1 ALA 9 1HB ALA 9 -3.782 -1.194 -3.135 56 HB2 ALA 9 2HB ALA 9 -2.521 -0.054 -2.670 57 HB3 ALA 9 3HB ALA 9 -3.608 -0.712 -1.449 58 H ARG 10 H ARG 10 -2.958 -2.708 0.190 59 HA ARG 10 HA ARG 10 -1.147 -1.200 1.831 60 HB2 ARG 10 2HB ARG 10 -2.886 -3.633 2.359 61 HB3 ARG 10 1HB ARG 10 -2.176 -2.616 3.613 62 HG2 ARG 10 2HG ARG 10 -3.532 -0.784 3.076 63 HG3 ARG 10 1HG ARG 10 -3.859 -1.377 1.450 64 HD2 ARG 10 2HD ARG 10 -5.844 -1.654 2.920 65 HD3 ARG 10 1HD ARG 10 -5.208 -3.234 2.423 66 HE ARG 10 HE ARG 10 -3.849 -2.476 4.795 67 HH11 ARG 10 1HH2 ARG 10 -7.007 -3.310 3.669 68 HH12 ARG 10 2HH2 ARG 10 -7.513 -3.972 5.187 69 HH21 ARG 10 1HH1 ARG 10 -4.495 -3.340 6.775 70 HH22 ARG 10 2HH1 ARG 10 -6.090 -3.992 6.944 71 H ASP 11 H ASP 11 -1.279 -4.698 1.052 72 HA ASP 11 HA ASP 11 1.171 -5.310 2.484 73 HB2 ASP 11 2HB ASP 11 -0.997 -6.667 1.481 74 HB3 ASP 11 1HB ASP 11 0.265 -7.106 0.325 75 H HIS 12 H HIS 12 0.360 -4.931 -0.981 76 HA HIS 12 HA HIS 12 3.032 -5.459 -1.936 77 HB2 HIS 12 2HB HIS 12 0.671 -3.963 -3.123 78 HB3 HIS 12 1HB HIS 12 2.080 -4.515 -4.037 79 HD1 HIS 12 1HD HIS 12 1.720 -7.056 -1.669 80 HD2 HIS 12 2HD HIS 12 -0.487 -6.054 -5.058 81 HE1 HIS 12 1HE HIS 12 0.444 -9.140 -2.333 82 H SER 13 H SER 13 1.271 -2.439 -1.184 83 HA SER 13 HA SER 13 3.591 -0.788 -1.936 84 HB2 SER 13 2HB SER 13 1.045 -0.297 -2.152 85 HB3 SER 13 1HB SER 13 1.125 0.090 -0.436 86 HG SER 13 HG SER 13 3.039 1.172 -2.172 87 H ARG 14 H ARG 14 4.785 0.504 -0.396 88 HA ARG 14 HA ARG 14 4.910 -0.727 2.310 89 HB2 ARG 14 2HB ARG 14 7.118 0.281 2.375 90 HB3 ARG 14 1HB ARG 14 6.915 -0.528 0.821 91 HG2 ARG 14 2HG ARG 14 6.037 1.826 0.037 92 HG3 ARG 14 1HG ARG 14 6.942 2.409 1.436 93 HD2 ARG 14 2HD ARG 14 8.981 1.320 0.607 94 HD3 ARG 14 1HD ARG 14 8.085 0.675 -0.780 95 HE ARG 14 HE ARG 14 8.906 3.473 -0.415 96 HH11 ARG 14 1HH2 ARG 14 6.725 1.238 -1.902 97 HH12 ARG 14 2HH2 ARG 14 6.403 2.261 -3.260 98 HH21 ARG 14 1HH1 ARG 14 8.489 4.810 -2.181 99 HH22 ARG 14 2HH1 ARG 14 7.395 4.282 -3.417 100 H CYS 15 H CYS 15 3.492 1.962 0.828 101 HA CYS 15 HA CYS 15 3.984 3.946 2.893 102 HB2 CYS 15 2HB CYS 15 2.323 5.213 1.663 103 HB3 CYS 15 1HB CYS 15 3.320 4.354 0.495 104 H CYS 16 H CYS 16 1.814 1.247 2.563 105 HA CYS 16 HA CYS 16 0.075 2.261 4.759 106 HB2 CYS 16 2HB CYS 16 -0.513 0.997 2.433 107 HB3 CYS 16 1HB CYS 16 -0.338 -0.404 3.497 108 HN1 NH2 17 H2 NH2 17 1.255 0.066 7.262 109 HN2 NH2 17 H1 NH2 17 0.271 1.387 6.854 Start of MODEL 20 1 H1 ALA 1 H ALA 1 0.155 11.209 -2.841 2 HA ALA 1 HA ALA 1 -0.601 10.411 -0.461 3 HB1 ALA 1 1HB ALA 1 -2.867 10.265 -1.212 4 HB2 ALA 1 2HB ALA 1 -2.380 9.606 -2.773 5 HB3 ALA 1 3HB ALA 1 -2.052 11.295 -2.389 6 H CYS 2 H CYS 2 -0.633 8.049 -3.151 7 HA CYS 2 HA CYS 2 -0.314 5.701 -3.089 8 HB2 CYS 2 2HB CYS 2 1.319 6.650 -1.221 9 HB3 CYS 2 1HB CYS 2 0.163 5.889 -0.130 10 H ASN 3 H ASN 3 -2.899 6.334 -3.162 11 HA ASN 3 HA ASN 3 -4.586 5.805 -0.957 12 HB2 ASN 3 2HB ASN 3 -4.729 6.078 -3.812 13 HB3 ASN 3 1HB ASN 3 -5.727 4.704 -3.328 14 HD21 ASN 3 1HD2 ASN 3 -7.844 5.437 -3.092 15 HD22 ASN 3 2HD2 ASN 3 -8.294 6.878 -2.319 16 H CYS 4 H CYS 4 -4.078 4.025 0.326 17 HA CYS 4 HA CYS 4 -3.852 1.367 -1.040 18 HB2 CYS 4 2HB CYS 4 -2.594 0.735 0.969 19 HB3 CYS 4 1HB CYS 4 -1.924 2.213 0.275 20 H SER 5 H SER 5 -6.394 2.027 -0.909 21 HA SER 5 HA SER 5 -7.656 1.410 1.673 22 HB2 SER 5 2HB SER 5 -8.290 2.645 -0.798 23 HB3 SER 5 1HB SER 5 -9.403 1.290 -0.613 24 HG SER 5 HG SER 5 -10.333 2.940 0.481 25 H SER 6 H SER 6 -5.962 -0.734 0.660 26 HA SER 6 HA SER 6 -7.835 -2.957 0.838 27 HB2 SER 6 2HB SER 6 -6.561 -3.464 -1.628 28 HB3 SER 6 1HB SER 6 -8.265 -3.113 -1.374 29 HG SER 6 HG SER 6 -7.896 -1.305 -2.364 30 H LYS 7 H LYS 7 -6.705 -4.953 1.159 31 HA LYS 7 HA LYS 7 -4.065 -4.837 2.243 32 HB2 LYS 7 2HB LYS 7 -5.998 -6.607 2.376 33 HB3 LYS 7 1HB LYS 7 -5.230 -7.284 0.937 34 HG2 LYS 7 2HG LYS 7 -3.029 -7.023 2.366 35 HG3 LYS 7 1HG LYS 7 -4.153 -7.055 3.723 36 HD2 LYS 7 2HD LYS 7 -4.393 -9.274 3.528 37 HD3 LYS 7 1HD LYS 7 -4.856 -9.112 1.835 38 HE2 LYS 7 2HE LYS 7 -2.898 -10.324 1.548 39 HE3 LYS 7 1HE LYS 7 -2.192 -8.696 1.596 40 HZ1 LYS 7 3HZ LYS 7 -2.035 -8.924 4.030 41 HZ2 LYS 7 1HZ LYS 7 -1.089 -10.071 3.214 42 HZ3 LYS 7 2HZ LYS 7 -2.572 -10.531 3.905 43 H TRP 8 H TRP 8 -5.299 -5.633 -0.982 44 HA TRP 8 HA TRP 8 -2.972 -6.511 -2.286 45 HB2 TRP 8 2HB TRP 8 -5.423 -6.177 -3.073 46 HB3 TRP 8 1HB TRP 8 -4.936 -4.522 -3.444 47 HD1 TRP 8 HD TRP 8 -3.866 -8.140 -4.276 48 HE1 TRP 8 1HE TRP 8 -2.855 -8.153 -6.647 49 HE3 TRP 8 3HE TRP 8 -4.033 -3.146 -5.330 50 HZ2 TRP 8 2HZ TRP 8 -2.204 -6.290 -8.718 51 HZ3 TRP 8 3HZ TRP 8 -3.212 -2.293 -7.507 52 HH2 TRP 8 HH TRP 8 -2.298 -3.856 -9.201 53 H ALA 9 H ALA 9 -4.122 -3.171 -1.764 54 HA ALA 9 HA ALA 9 -1.860 -1.877 -2.990 55 HB1 ALA 9 1HB ALA 9 -2.883 0.069 -2.158 56 HB2 ALA 9 2HB ALA 9 -3.429 -0.737 -0.687 57 HB3 ALA 9 3HB ALA 9 -4.240 -1.055 -2.220 58 H ARG 10 H ARG 10 -2.574 -2.799 0.385 59 HA ARG 10 HA ARG 10 -0.158 -1.710 1.522 60 HB2 ARG 10 2HB ARG 10 -2.023 -3.948 2.381 61 HB3 ARG 10 1HB ARG 10 -0.859 -3.146 3.432 62 HG2 ARG 10 2HG ARG 10 -2.032 -1.124 3.415 63 HG3 ARG 10 1HG ARG 10 -2.876 -1.517 1.917 64 HD2 ARG 10 2HD ARG 10 -4.322 -1.680 3.994 65 HD3 ARG 10 1HD ARG 10 -4.237 -3.186 3.064 66 HE ARG 10 HE ARG 10 -3.015 -4.149 4.843 67 HH11 ARG 10 1HH2 ARG 10 -3.005 -0.699 4.989 68 HH12 ARG 10 2HH2 ARG 10 -2.178 -0.637 6.509 69 HH21 ARG 10 1HH1 ARG 10 -1.929 -4.081 6.823 70 HH22 ARG 10 2HH1 ARG 10 -1.569 -2.548 7.546 71 H ASP 11 H ASP 11 -1.032 -5.166 1.196 72 HA ASP 11 HA ASP 11 1.436 -6.347 1.607 73 HB2 ASP 11 2HB ASP 11 -0.727 -7.489 1.205 74 HB3 ASP 11 1HB ASP 11 -0.636 -7.047 -0.503 75 H HIS 12 H HIS 12 0.457 -4.444 -1.172 76 HA HIS 12 HA HIS 12 2.846 -5.291 -2.724 77 HB2 HIS 12 2HB HIS 12 0.468 -3.490 -3.288 78 HB3 HIS 12 1HB HIS 12 1.730 -3.865 -4.468 79 HD1 HIS 12 1HD HIS 12 1.747 -6.902 -2.956 80 HD2 HIS 12 2HD HIS 12 -1.249 -5.026 -5.167 81 HE1 HIS 12 1HE HIS 12 0.219 -8.739 -3.794 82 H SER 13 H SER 13 1.672 -2.639 -0.767 83 HA SER 13 HA SER 13 4.239 -1.187 -1.291 84 HB2 SER 13 2HB SER 13 1.471 0.028 -1.022 85 HB3 SER 13 1HB SER 13 2.961 0.896 -1.379 86 HG SER 13 HG SER 13 1.407 -0.771 -2.988 87 H ARG 14 H ARG 14 5.061 -0.073 0.552 88 HA ARG 14 HA ARG 14 3.899 -0.949 3.146 89 HB2 ARG 14 2HB ARG 14 6.456 -0.806 2.100 90 HB3 ARG 14 1HB ARG 14 6.381 0.634 3.117 91 HG2 ARG 14 2HG ARG 14 7.023 -0.913 4.709 92 HG3 ARG 14 1HG ARG 14 5.272 -1.084 4.833 93 HD2 ARG 14 2HD ARG 14 5.747 -2.838 2.821 94 HD3 ARG 14 1HD ARG 14 7.271 -2.979 3.719 95 HE ARG 14 HE ARG 14 4.928 -2.973 5.457 96 HH11 ARG 14 1HH2 ARG 14 7.030 -4.842 3.452 97 HH12 ARG 14 2HH2 ARG 14 6.706 -6.328 4.277 98 HH21 ARG 14 1HH1 ARG 14 4.499 -4.911 6.539 99 HH22 ARG 14 2HH1 ARG 14 5.278 -6.368 6.023 100 H CYS 15 H CYS 15 4.135 1.856 1.127 101 HA CYS 15 HA CYS 15 4.180 4.037 2.845 102 HB2 CYS 15 2HB CYS 15 2.974 5.169 1.110 103 HB3 CYS 15 1HB CYS 15 3.873 3.883 0.300 104 H CYS 16 H CYS 16 1.706 1.582 2.570 105 HA CYS 16 HA CYS 16 -0.299 3.103 4.094 106 HB2 CYS 16 2HB CYS 16 -0.538 1.280 2.211 107 HB3 CYS 16 1HB CYS 16 -0.344 0.141 3.548 108 HN1 NH2 17 H2 NH2 17 1.531 2.085 7.102 109 HN2 NH2 17 H1 NH2 17 1.547 3.307 5.923