*HEADER TOXIN 28-SEP-08 SMS20048 *TITLE NMR SOLUTION STRUCTURE OF AN ANALGESIC MU-CONTOXIN KIIIA *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: MU-CONOTOXIN KIIIA; *COMPND 3 CHAIN: A; *COMPND 4 SYNONYM: KIIIA; *COMPND 5 ENGINEERED: 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 *EXPDTA SOLUTION NMR *NUMMDL 20 *AUTHOR K.K.KHOO, Z.-P.FENG, R.S.NORTON class intra (97) assign (resid 1 and name HA ) (resid 1 and name HB1 ) 4.55 2.75 0.0 assign (resid 1 and name HA ) (resid 1 and name HB2 ) 4.03 2.23 0.0 assign (resid 1 and name HB2 ) (resid 1 and name HB1 ) 2.97 1.17 0.0 assign (resid 2 and name HA ) (resid 2 and name HB1 ) 3.94 2.14 0.0 assign (resid 2 and name HA ) (resid 2 and name HB2 ) 3.40 1.60 0.0 assign (resid 2 and name HB2 ) (resid 2 and name HB1 ) 3.62 1.82 0.0 assign (resid 2 and name HN ) (resid 2 and name HA ) 3.51 1.71 0.0 assign (resid 2 and name HN ) (resid 2 and name HB1 ) 3.52 1.72 0.0 assign (resid 2 and name HN ) (resid 2 and name HB2 ) 4.10 2.30 0.0 assign (resid 3 and name HA ) (resid 3 and name HB1 ) 3.40 1.60 0.0 assign (resid 3 and name HA ) (resid 3 and name HB2 ) 3.54 1.74 0.0 assign (resid 3 and name HB2 ) (resid 3 and name HB1 ) 2.91 1.11 0.0 assign (resid 3 and name HN ) (resid 3 and name HA ) 3.46 1.66 0.0 assign (resid 3 and name HN ) (resid 3 and name HB1 ) 3.62 1.82 0.0 assign (resid 3 and name HN ) (resid 3 and name HB2 ) 3.65 1.82 0.0 assign (resid 4 and name HA ) (resid 4 and name HB2 ) 4.09 2.29 0.0 assign (resid 4 and name HA ) (resid 4 and name HB1 ) 3.40 1.60 0.0 assign (resid 4 and name HB2 ) (resid 4 and name HB1 ) 3.45 1.65 0.0 assign (resid 4 and name HN ) (resid 4 and name HA ) 3.64 1.84 0.0 assign (resid 4 and name HN ) (resid 4 and name HB2 ) 3.90 2.10 0.0 assign (resid 4 and name HN ) (resid 4 and name HB1 ) 3.90 2.10 0.0 assign (resid 5 and name HA ) (resid 5 and name HB# ) 3.74 1.94 0.0 assign (resid 5 and name HN ) (resid 5 and name HA ) 3.66 1.86 0.0 assign (resid 5 and name HN ) (resid 5 and name HB# ) 3.46 1.66 0.0 assign (resid 6 and name HA ) (resid 6 and name HB1 ) 3.82 2.02 0.0 assign (resid 6 and name HA ) (resid 6 and name HB2 ) 4.46 2.66 0.0 assign (resid 6 and name HB2 ) (resid 6 and name HB1 ) 2.76 0.96 0.0 assign (resid 6 and name HN ) (resid 6 and name HA ) 3.73 1.93 0.0 assign (resid 6 and name HN ) (resid 6 and name HB1 ) 3.39 1.59 0.0 assign (resid 6 and name HN ) (resid 6 and name HB2 ) 3.55 1.75 0.0 assign (resid 7 and name HA ) (resid 7 and name HB# ) 3.03 1.23 0.0 assign (resid 7 and name HA ) (resid 7 and name HD1 ) 4.98 3.18 0.0 assign (resid 7 and name HA ) (resid 7 and name HG# ) 4.05 2.25 0.0 assign (resid 7 and name HN ) (resid 7 and name HA ) 3.00 1.20 0.0 assign (resid 7 and name HN ) (resid 7 and name HB# ) 2.47 0.67 0.0 assign (resid 7 and name HN ) (resid 7 and name HD1 ) 4.90 3.10 0.0 assign (resid 7 and name HN ) (resid 7 and name HD2 ) 4.82 3.02 0.0 assign (resid 7 and name HN ) (resid 7 and name HG# ) 4.33 2.53 0.0 assign (resid 8 and name HA ) (resid 8 and name HB1 ) 3.22 1.42 0.0 assign (resid 8 and name HA ) (resid 8 and name HB2 ) 4.04 2.24 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 ) 3.01 1.21 0.0 assign (resid 8 and name HN ) (resid 8 and name HB1 ) 2.61 0.81 0.0 assign (resid 8 and name HN ) (resid 8 and name HB2 ) 2.74 0.94 0.0 assign (resid 9 and name HA ) (resid 9 and name HB1 ) 3.58 1.78 0.0 assign (resid 9 and name HA ) (resid 9 and name HB2 ) 2.94 1.14 0.0 assign (resid 9 and name HN ) (resid 9 and name HA ) 2.84 1.04 0.0 assign (resid 9 and name HN ) (resid 9 and name HB1 ) 3.88 2.08 0.0 assign (resid 9 and name HN ) (resid 9 and name HB2 ) 3.88 2.08 0.0 assign (resid 10 and name HA ) (resid 10 and name HB1 ) 3.28 1.48 0.0 assign (resid 10 and name HA ) (resid 10 and name HB2 ) 4.10 2.30 0.0 assign (resid 10 and name HA ) (resid 10 and name HD1 ) 4.64 2.84 0.0 assign (resid 10 and name HA ) (resid 10 and name HD2 ) 5.01 3.21 0.0 assign (resid 10 and name HA ) (resid 10 and name HG1 ) 3.46 1.66 0.0 assign (resid 10 and name HN ) (resid 10 and name HA ) 3.23 1.43 0.0 assign (resid 10 and name HN ) (resid 10 and name HB1 ) 3.41 1.61 0.0 assign (resid 10 and name HN ) (resid 10 and name HB2 ) 2.88 1.08 0.0 assign (resid 10 and name HN ) (resid 10 and name HD1 ) 4.80 3.00 0.0 assign (resid 10 and name HN ) (resid 10 and name HD2 ) 4.84 3.04 0.0 assign (resid 10 and name HN ) (resid 10 and name HG1 ) 3.45 1.65 0.0 assign (resid 10 and name HN ) (resid 10 and name HG2 ) 3.70 1.90 0.0 assign (resid 11 and name HA ) (resid 11 and name HB1 ) 4.46 2.66 0.0 assign (resid 11 and name HA ) (resid 11 and name HB2 ) 3.42 1.62 0.0 assign (resid 11 and name HN ) (resid 11 and name HA ) 3.28 1.48 0.0 assign (resid 11 and name HN ) (resid 11 and name HB1 ) 3.71 1.91 0.0 assign (resid 11 and name HN ) (resid 11 and name HB2 ) 3.02 1.22 0.0 assign (resid 12 and name HA ) (resid 12 and name HB2 ) 4.29 2.49 0.0 assign (resid 12 and name HA ) (resid 12 and name HB1 ) 3.91 2.11 0.0 assign (resid 12 and name HB2 ) (resid 12 and name HB1 ) 2.82 1.02 0.0 assign (resid 12 and name HN ) (resid 12 and name HA ) 3.64 1.84 0.0 assign (resid 12 and name HN ) (resid 12 and name HB2 ) 3.88 2.08 0.0 assign (resid 12 and name HN ) (resid 12 and name HB1 ) 4.15 2.35 0.0 assign (resid 12 and name HN ) (resid 12 and name HD2 ) 4.54 2.74 0.0 assign (resid 13 and name HA ) (resid 13 and name HB1 ) 3.77 1.97 0.0 assign (resid 13 and name HA ) (resid 13 and name HB2 ) 3.59 1.79 0.0 assign (resid 13 and name HB2 ) (resid 13 and name HB1 ) 2.69 0.89 0.0 assign (resid 13 and name HN ) (resid 13 and name HB1 ) 3.81 2.01 0.0 assign (resid 13 and name HN ) (resid 13 and name HB2 ) 4.01 2.21 0.0 assign (resid 13 and name HN ) (resid 13 and name HA ) 3.44 1.64 0.0 assign (resid 14 and name HA ) (resid 14 and name HB# ) 3.40 1.60 0.0 assign (resid 14 and name HA ) (resid 14 and name HD# ) 4.21 2.41 0.0 assign (resid 14 and name HA ) (resid 14 and name HG# ) 3.49 1.69 0.0 assign (resid 14 and name HN ) (resid 14 and name HA ) 3.81 2.01 0.0 assign (resid 14 and name HN ) (resid 14 and name HB# ) 4.19 2.39 0.0 assign (resid 14 and name HN ) (resid 14 and name HD# ) 5.27 3.47 0.0 assign (resid 14 and name HN ) (resid 14 and name HG# ) 3.31 1.51 0.0 assign (resid 15 and name HA ) (resid 15 and name HB1 ) 4.90 3.10 0.0 assign (resid 15 and name HA ) (resid 15 and name HB2 ) 3.90 2.10 0.0 assign (resid 15 and name HN ) (resid 15 and name HA ) 3.61 1.81 0.0 assign (resid 15 and name HN ) (resid 15 and name HB1 ) 3.62 1.82 0.0 assign (resid 15 and name HN ) (resid 15 and name HB2 ) 3.51 1.71 0.0 assign (resid 16 and name HA ) (resid 16 and name HB1 ) 3.72 1.92 0.0 assign (resid 16 and name HA ) (resid 16 and name HB2 ) 3.89 2.09 0.0 assign (resid 16 and name HB2 ) (resid 16 and name HB1 ) 2.54 0.74 0.0 assign (resid 16 and name HN ) (resid 16 and name HA ) 3.53 1.73 0.0 assign (resid 16 and name HN ) (resid 16 and name HB1 ) 3.39 1.59 0.0 assign (resid 16 and name HN ) (resid 16 and name HB2 ) 3.95 2.15 0.0 class seq (70) assign (resid 1 and name HA ) (resid 2 and name HN ) 2.92 1.12 0.0 assign (resid 1 and name HB1 ) (resid 2 and name HN ) 4.45 2.65 0.0 assign (resid 1 and name HB2 ) (resid 2 and name HN ) 3.95 2.15 0.0 assign (resid 2 and name HA ) (resid 3 and name HN ) 3.50 1.70 0.0 assign (resid 2 and name HB2 ) (resid 3 and name HN ) 3.41 1.61 0.0 assign (resid 2 and name HN ) (resid 3 and name HN ) 4.58 2.78 0.0 assign (resid 3 and name HA ) (resid 4 and name HB2 ) 4.35 2.55 0.0 assign (resid 3 and name HA ) (resid 4 and name HN ) 2.80 1.00 0.0 assign (resid 3 and name HB1 ) (resid 4 and name HN ) 4.87 3.07 0.0 assign (resid 3 and name HB2 ) (resid 4 and name HN ) 5.18 3.38 0.0 assign (resid 4 and name HA ) (resid 5 and name HN ) 4.20 2.40 0.0 assign (resid 4 and name HB2 ) (resid 5 and name HN ) 4.52 2.72 0.0 assign (resid 4 and name HB1 ) (resid 5 and name HN ) 5.18 3.38 0.0 assign (resid 4 and name HN ) (resid 5 and name HN ) 3.77 1.97 0.0 assign (resid 5 and name HN ) (resid 6 and name HN ) 3.29 1.49 0.0 assign (resid 5 and name HA ) (resid 6 and name HN ) 3.55 1.75 0.0 assign (resid 5 and name HB# ) (resid 6 and name HN ) 4.44 2.64 0.0 assign (resid 6 and name HA ) (resid 7 and name HA ) 4.95 3.15 0.0 assign (resid 6 and name HA ) (resid 7 and name HB# ) 4.24 2.44 0.0 assign (resid 6 and name HA ) (resid 7 and name HN ) 2.40 0.60 0.0 assign (resid 6 and name HB1 ) (resid 7 and name HN ) 3.87 2.07 0.0 assign (resid 6 and name HB2 ) (resid 7 and name HN ) 4.56 2.76 0.0 assign (resid 6 and name HN ) (resid 7 and name HN ) 4.45 2.65 0.0 assign (resid 7 and name HA ) (resid 8 and name HN ) 3.88 2.08 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 HN ) 4.44 2.64 0.0 assign (resid 7 and name HN ) (resid 8 and name HN ) 3.13 1.33 0.0 assign (resid 7 and name HA ) (resid 8 and name HA ) 4.95 3.15 0.0 assign (resid 8 and name HA ) (resid 9 and name HN ) 4.00 2.20 0.0 assign (resid 8 and name HB1 ) (resid 9 and name HN ) 3.03 1.23 0.0 assign (resid 8 and name HB2 ) (resid 9 and name HN ) 3.79 1.99 0.0 assign (resid 8 and name HE3 ) (resid 9 and name HB1 ) 4.42 2.63 0.0 assign (resid 8 and name HE3 ) (resid 9 and name HB2 ) 4.82 3.02 0.0 assign (resid 8 and name HN ) (resid 9 and name HN ) 2.99 1.19 0.0 assign (resid 9 and name HA ) (resid 10 and name HA ) 5.00 3.20 0.0 assign (resid 9 and name HB1 ) (resid 10 and name HA ) 4.70 2.90 0.0 assign (resid 9 and name HB2 ) (resid 10 and name HA ) 4.70 2.90 0.0 assign (resid 9 and name HA ) (resid 10 and name HN ) 3.63 1.83 0.0 assign (resid 9 and name HB1 ) (resid 10 and name HN ) 3.62 1.82 0.0 assign (resid 9 and name HB2 ) (resid 10 and name HN ) 3.62 1.82 0.0 assign (resid 9 and name HN ) (resid 10 and name HN ) 3.03 1.23 0.0 assign (resid 10 and name HA ) (resid 11 and name HN ) 4.13 2.33 0.0 assign (resid 10 and name HB1 ) (resid 11 and name HA ) 4.95 3.15 0.0 assign (resid 10 and name HB1 ) (resid 11 and name HN ) 3.88 2.08 0.0 assign (resid 10 and name HB2 ) (resid 11 and name HA ) 4.65 2.85 0.0 assign (resid 10 and name HG1 ) (resid 11 and name HN ) 4.71 2.91 0.0 assign (resid 10 and name HN ) (resid 11 and name HN ) 3.29 1.49 0.0 assign (resid 11 and name HA ) (resid 12 and name HN ) 3.71 1.91 0.0 assign (resid 11 and name HB1 ) (resid 12 and name HD2 ) 4.51 2.71 0.0 assign (resid 11 and name HB1 ) (resid 12 and name HN ) 4.34 2.54 0.0 assign (resid 11 and name HB2 ) (resid 12 and name HD2 ) 3.95 2.15 0.0 assign (resid 11 and name HB2 ) (resid 12 and name HN ) 4.24 2.44 0.0 assign (resid 11 and name HN ) (resid 12 and name HN ) 3.19 1.39 0.0 assign (resid 12 and name HA ) (resid 13 and name HN ) 3.89 2.09 0.0 assign (resid 12 and name HB2 ) (resid 13 and name HN ) 4.98 3.18 0.0 assign (resid 12 and name HB1 ) (resid 13 and name HN ) 5.18 3.38 0.0 assign (resid 12 and name HN ) (resid 13 and name HN ) 3.19 1.39 0.0 assign (resid 13 and name HA ) (resid 14 and name HG# ) 4.95 3.15 0.0 assign (resid 13 and name HA ) (resid 14 and name HN ) 3.06 1.26 0.0 assign (resid 13 and name HB1 ) (resid 14 and name HN ) 3.89 2.09 0.0 assign (resid 13 and name HB2 ) (resid 14 and name HN ) 3.33 1.53 0.0 assign (resid 13 and name HN ) (resid 14 and name HN ) 5.22 3.42 0.0 assign (resid 14 and name HA ) (resid 15 and name HN ) 3.77 1.97 0.0 assign (resid 14 and name HB# ) (resid 15 and name HN ) 5.04 3.24 0.0 assign (resid 14 and name HG# ) (resid 15 and name HN ) 4.48 2.68 0.0 assign (resid 14 and name HN ) (resid 15 and name HN ) 3.50 1.70 0.0 assign (resid 15 and name HA ) (resid 16 and name HN ) 4.35 2.55 0.0 assign (resid 15 and name HB1 ) (resid 16 and name HN ) 4.23 2.43 0.0 assign (resid 15 and name HB2 ) (resid 16 and name HN ) 4.84 3.04 0.0 assign (resid 15 and name HN ) (resid 16 and name HN ) 3.56 1.76 0.0 class short (45) assign (resid 3 and name HA ) (resid 5 and name HN ) 4.42 2.62 0.0 assign (resid 3 and name HB2 ) (resid 5 and name HN ) 4.78 2.98 0.0 assign (resid 3 and name HD21 ) (resid 5 and name HA ) 5.04 3.24 0.0 assign (resid 3 and name HD21 ) (resid 5 and name HB# ) 4.78 2.98 0.0 assign (resid 3 and name HD22 ) (resid 5 and name HB# ) 4.24 2.44 0.0 assign (resid 6 and name HN ) (resid 3 and name HB2 ) 4.84 3.04 0.0 assign (resid 6 and name HB1 ) (resid 8 and name HB1 ) 4.49 2.69 0.0 assign (resid 6 and name HA ) (resid 8 and name HN ) 3.99 2.19 0.0 assign (resid 6 and name HB1 ) (resid 8 and name HN ) 4.21 2.41 0.0 assign (resid 6 and name HA ) (resid 9 and name HN ) 4.62 2.82 0.0 assign (resid 6 and name HB1 ) (resid 9 and name HB1 ) 4.15 2.35 0.0 assign (resid 6 and name HB1 ) (resid 9 and name HB2 ) 3.45 1.65 0.0 assign (resid 6 and name HB1 ) (resid 9 and name HN ) 3.95 2.15 0.0 assign (resid 6 and name HN ) (resid 9 and name HB1 ) 4.73 2.93 0.0 assign (resid 6 and name HN ) (resid 9 and name HB2 ) 4.29 2.49 0.0 assign (resid 7 and name HN ) (resid 9 and name HN ) 4.78 2.98 0.0 assign (resid 7 and name HA ) (resid 9 and name HN ) 5.00 3.20 0.0 assign (resid 7 and name HA ) (resid 10 and name HB1 ) 4.10 2.30 0.0 assign (resid 7 and name HA ) (resid 10 and name HB2 ) 4.01 2.21 0.0 assign (resid 7 and name HA ) (resid 10 and name HE ) 3.85 2.05 0.0 assign (resid 7 and name HA ) (resid 10 and name HN ) 3.62 1.82 0.0 assign (resid 7 and name HA ) (resid 11 and name HN ) 4.54 2.74 0.0 assign (resid 8 and name HN ) (resid 10 and name HN ) 4.37 2.57 0.0 assign (resid 8 and name HN ) (resid 11 and name HN ) 4.62 2.82 0.0 assign (resid 8 and name HA ) (resid 11 and name HB1 ) 4.50 2.70 0.0 assign (resid 8 and name HA ) (resid 11 and name HB2 ) 4.00 2.20 0.0 assign (resid 8 and name HA ) (resid 12 and name HD2 ) 4.01 2.21 0.0 assign (resid 8 and name HD1 ) (resid 12 and name HE1 ) 4.95 3.15 0.0 assign (resid 8 and name HD1 ) (resid 12 and name HB2 ) 4.35 2.55 0.0 assign (resid 8 and name HE1 ) (resid 12 and name HB2 ) 4.51 2.71 0.0 assign (resid 8 and name HE1 ) (resid 12 and name HB1 ) 4.27 2.47 0.0 assign (resid 8 and name HE3 ) (resid 12 and name HB2 ) 5.27 3.47 0.0 assign (resid 8 and name HZ2 ) (resid 12 and name HB1 ) 4.54 2.74 0.0 assign (resid 8 and name HE1 ) (resid 12 and name HD2 ) 4.48 2.68 0.0 assign (resid 9 and name HA ) (resid 12 and name HB2 ) 4.45 2.65 0.0 assign (resid 9 and name HA ) (resid 12 and name HB1 ) 4.90 3.10 0.0 assign (resid 9 and name HA ) (resid 13 and name HN ) 4.80 3.00 0.0 assign (resid 10 and name HA ) (resid 12 and name HN ) 5.18 3.38 0.0 assign (resid 10 and name HA ) (resid 13 and name HN ) 4.90 3.10 0.0 assign (resid 11 and name HN ) (resid 13 and name HN ) 4.95 3.15 0.0 assign (resid 13 and name HA ) (resid 15 and name HN ) 4.42 2.62 0.0 assign (resid 13 and name HB1 ) (resid 15 and name HN ) 4.12 2.32 0.0 assign (resid 13 and name HB2 ) (resid 15 and name HN ) 3.67 1.87 0.0 assign (resid 13 and name HB2 ) (resid 16 and name HN ) 5.04 3.24 0.0 assign (resid 14 and name HA ) (resid 16 and name HN ) 4.42 2.62 0.0 class long (13) assign (resid 3 and name HN ) (resid 9 and name HB1 ) 4.82 3.02 0.0 assign (resid 4 and name HB2 ) (resid 16 and name HA ) 5.28 3.48 0.0 assign (resid 4 and name HA ) (resid 10 and name HB1 ) 5.36 3.56 0.0 assign (resid 4 and name HA ) (resid 10 and name HB2 ) 5.01 3.21 0.0 assign (resid 4 and name HA ) (resid 10 and name HG1 ) 4.35 2.55 0.0 assign (resid 4 and name HA ) (resid 10 and name HN ) 4.73 2.93 0.0 assign (resid 10 and name HA ) (resid 16 and name HB1 ) 4.00 2.20 0.0 assign (resid 10 and name HA ) (resid 16 and name HB2 ) 4.00 2.20 0.0 assign (resid 10 and name HA ) (resid 16 and name HN ) 4.37 2.57 0.0 assign (resid 10 and name HB1 ) (resid 16 and name HB1 ) 5.01 3.21 0.0 assign (resid 10 and name HB1 ) (resid 16 and name HB2 ) 5.31 3.51 0.0 assign (resid 10 and name HG1 ) (resid 16 and name HB1 ) 4.14 2.34 0.0 assign (resid 10 and name HG1 ) (resid 16 and name HB2 ) 4.04 2.24 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 4 and name N ) (resid 4 and name CA ) (resid 4 and name CB ) (resid 4 and name SG ) 1.0 -60.0 30.0 2 assign (resid 10 and name N ) (resid 10 and name CA ) (resid 10 and name CB ) (resid 10 and name CG ) 1.0 -60.0 30.0 2 assign (resid 12 and name N ) (resid 12 and name CA ) (resid 12 and name CB ) (resid 12 and name CG ) 1.0 -60.0 30.0 2 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 CYS 1 H CYS 1 1.295 2.193 -6.029 2 HA CYS 1 HA CYS 1 -0.826 4.224 -6.320 3 HB2 CYS 1 2HB CYS 1 -2.239 2.995 -4.615 4 HB3 CYS 1 1HB CYS 1 -2.120 2.182 -6.178 5 H CYS 2 H CYS 2 -1.211 5.315 -4.165 6 HA CYS 2 HA CYS 2 1.173 5.051 -2.359 7 HB2 CYS 2 2HB CYS 2 -0.064 7.324 -3.808 8 HB3 CYS 2 1HB CYS 2 0.406 7.660 -2.138 9 H ASN 3 H ASN 3 -2.226 5.006 -2.640 10 HA ASN 3 HA ASN 3 -3.070 6.096 -0.139 11 HB2 ASN 3 2HB ASN 3 -4.111 4.691 -2.393 12 HB3 ASN 3 1HB ASN 3 -4.655 3.838 -0.944 13 HD21 ASN 3 1HD2 ASN 3 -5.285 5.635 0.901 14 HD22 ASN 3 2HD2 ASN 3 -6.341 6.836 0.334 15 H CYS 4 H CYS 4 -3.053 5.228 1.922 16 HA CYS 4 HA CYS 4 -1.675 2.614 2.295 17 HB2 CYS 4 2HB CYS 4 -2.303 5.037 3.987 18 HB3 CYS 4 1HB CYS 4 -1.735 3.535 4.724 19 H SER 5 H SER 5 -4.797 3.667 1.935 20 HA SER 5 HA SER 5 -6.144 2.365 4.140 21 HB2 SER 5 2HB SER 5 -8.033 3.143 3.043 22 HB3 SER 5 1HB SER 5 -6.821 4.170 2.285 23 HG SER 5 HG SER 5 -6.746 2.737 0.558 24 H SER 6 H SER 6 -5.030 1.310 0.954 25 HA SER 6 HA SER 6 -6.427 -1.287 1.195 26 HB2 SER 6 2HB SER 6 -5.508 0.395 -0.862 27 HB3 SER 6 1HB SER 6 -4.485 -1.040 -0.941 28 HG SER 6 HG SER 6 -6.180 -2.234 -1.432 29 H LYS 7 H LYS 7 -5.475 -2.862 2.378 30 HA LYS 7 HA LYS 7 -2.840 -2.855 3.425 31 HB2 LYS 7 2HB LYS 7 -4.801 -4.206 4.182 32 HB3 LYS 7 1HB LYS 7 -4.649 -5.196 2.730 33 HG2 LYS 7 2HG LYS 7 -2.436 -5.939 3.403 34 HG3 LYS 7 1HG LYS 7 -2.445 -4.837 4.781 35 HD2 LYS 7 2HD LYS 7 -4.302 -6.043 5.793 36 HD3 LYS 7 1HD LYS 7 -4.439 -7.085 4.376 37 HE2 LYS 7 2HE LYS 7 -1.730 -7.245 5.186 38 HE3 LYS 7 1HE LYS 7 -2.704 -7.399 6.662 39 HZ1 LYS 7 3HZ LYS 7 -2.890 -9.519 5.904 40 HZ2 LYS 7 1HZ LYS 7 -2.671 -9.090 4.278 41 HZ3 LYS 7 2HZ LYS 7 -4.176 -8.839 5.026 42 H TRP 8 H TRP 8 -4.091 -4.017 0.333 43 HA TRP 8 HA TRP 8 -1.833 -5.591 -0.474 44 HB2 TRP 8 2HB TRP 8 -3.933 -5.787 -1.613 45 HB3 TRP 8 1HB TRP 8 -4.006 -4.048 -1.917 46 HD1 TRP 8 HD TRP 8 -1.996 -7.164 -2.949 47 HE1 TRP 8 1HE TRP 8 -0.980 -6.741 -5.280 48 HE3 TRP 8 3HE TRP 8 -3.370 -2.293 -3.638 49 HZ2 TRP 8 2HZ TRP 8 -0.779 -4.619 -7.187 50 HZ3 TRP 8 3HZ TRP 8 -2.754 -1.097 -5.721 51 HH2 TRP 8 HH TRP 8 -1.461 -2.252 -7.493 52 H CYS 9 H CYS 9 -2.742 -2.248 -1.432 53 HA CYS 9 HA CYS 9 -0.493 -1.494 -2.874 54 HB2 CYS 9 2HB CYS 9 -2.408 -0.173 -1.015 55 HB3 CYS 9 1HB CYS 9 -0.988 0.758 -1.481 56 H ARG 10 H ARG 10 -0.870 -1.411 0.677 57 HA ARG 10 HA ARG 10 1.707 -0.414 1.326 58 HB2 ARG 10 2HB ARG 10 -0.319 -2.203 2.668 59 HB3 ARG 10 1HB ARG 10 1.104 -1.605 3.512 60 HG2 ARG 10 2HG ARG 10 0.088 0.367 3.874 61 HG3 ARG 10 1HG ARG 10 -0.151 0.583 2.143 62 HD2 ARG 10 2HD ARG 10 -2.371 0.319 2.506 63 HD3 ARG 10 1HD ARG 10 -2.032 -1.365 2.933 64 HE ARG 10 HE ARG 10 -2.505 0.812 4.823 65 HH11 ARG 10 1HH2 ARG 10 -1.134 -2.307 4.265 66 HH12 ARG 10 2HH2 ARG 10 -1.040 -2.704 5.944 67 HH21 ARG 10 1HH1 ARG 10 -2.394 0.298 7.009 68 HH22 ARG 10 2HH1 ARG 10 -1.749 -1.235 7.494 69 H ASP 11 H ASP 11 0.553 -3.702 0.646 70 HA ASP 11 HA ASP 11 3.161 -4.890 1.376 71 HB2 ASP 11 2HB ASP 11 0.572 -5.705 1.525 72 HB3 ASP 11 1HB ASP 11 1.049 -6.458 0.003 73 H HIS 12 H HIS 12 1.554 -3.707 -1.471 74 HA HIS 12 HA HIS 12 3.534 -5.137 -3.209 75 HB2 HIS 12 2HB HIS 12 0.731 -4.106 -3.520 76 HB3 HIS 12 1HB HIS 12 1.748 -4.266 -4.955 77 HD1 HIS 12 1HD HIS 12 2.110 -6.594 -5.869 78 HD2 HIS 12 2HD HIS 12 0.352 -6.640 -2.090 79 HE1 HIS 12 1HE HIS 12 1.463 -8.999 -5.409 80 H SER 13 H SER 13 3.143 -2.208 -1.710 81 HA SER 13 HA SER 13 4.676 -0.806 -3.865 82 HB2 SER 13 2HB SER 13 2.616 0.575 -2.157 83 HB3 SER 13 1HB SER 13 3.238 1.049 -3.738 84 HG SER 13 HG SER 13 1.530 -1.132 -3.113 85 H ARG 14 H ARG 14 5.801 1.184 -2.924 86 HA ARG 14 HA ARG 14 6.667 0.632 -0.102 87 HB2 ARG 14 2HB ARG 14 8.198 1.991 -2.342 88 HB3 ARG 14 1HB ARG 14 8.848 1.402 -0.811 89 HG2 ARG 14 2HG ARG 14 7.595 -0.836 -1.877 90 HG3 ARG 14 1HG ARG 14 8.320 -0.063 -3.286 91 HD2 ARG 14 2HD ARG 14 9.820 -0.670 -0.711 92 HD3 ARG 14 1HD ARG 14 9.901 -1.657 -2.184 93 HE ARG 14 HE ARG 14 11.176 0.932 -1.813 94 HH11 ARG 14 1HH2 ARG 14 9.656 -1.218 -4.051 95 HH12 ARG 14 2HH2 ARG 14 10.490 -0.579 -5.428 96 HH21 ARG 14 1HH1 ARG 14 12.263 1.773 -3.604 97 HH22 ARG 14 2HH1 ARG 14 11.962 1.113 -5.176 98 H CYS 15 H CYS 15 5.210 2.900 -2.233 99 HA CYS 15 HA CYS 15 5.984 5.405 -1.178 100 HB2 CYS 15 2HB CYS 15 4.637 5.170 -3.168 101 HB3 CYS 15 1HB CYS 15 3.366 4.337 -2.272 102 H CYS 16 H CYS 16 3.272 3.300 -0.147 103 HA CYS 16 HA CYS 16 2.317 4.913 1.982 104 HB2 CYS 16 2HB CYS 16 1.214 2.921 0.983 105 HB3 CYS 16 1HB CYS 16 2.440 1.888 1.725 106 HN1 NH2 17 H2 NH2 17 4.938 4.750 4.369 107 HN2 NH2 17 H1 NH2 17 3.911 5.737 3.446 Start of MODEL 2 1 H1 CYS 1 H CYS 1 -0.724 3.302 -8.102 2 HA CYS 1 HA CYS 1 -2.060 3.838 -6.222 3 HB2 CYS 1 2HB CYS 1 -2.821 1.547 -6.445 4 HB3 CYS 1 1HB CYS 1 -1.349 0.939 -5.680 5 H CYS 2 H CYS 2 -1.799 4.379 -3.921 6 HA CYS 2 HA CYS 2 0.819 3.811 -2.672 7 HB2 CYS 2 2HB CYS 2 0.114 6.236 -4.132 8 HB3 CYS 2 1HB CYS 2 0.595 6.585 -2.470 9 H ASN 3 H ASN 3 -2.358 5.373 -2.507 10 HA ASN 3 HA ASN 3 -2.556 6.324 0.071 11 HB2 ASN 3 2HB ASN 3 -4.917 5.537 -0.039 12 HB3 ASN 3 1HB ASN 3 -4.387 6.243 -1.571 13 HD21 ASN 3 1HD2 ASN 3 -5.196 3.189 0.046 14 HD22 ASN 3 2HD2 ASN 3 -5.268 2.256 -1.372 15 H CYS 4 H CYS 4 -2.579 5.482 2.122 16 HA CYS 4 HA CYS 4 -1.645 2.713 2.483 17 HB2 CYS 4 2HB CYS 4 -2.220 5.066 4.305 18 HB3 CYS 4 1HB CYS 4 -1.521 3.541 4.866 19 H SER 5 H SER 5 -4.596 3.732 1.786 20 HA SER 5 HA SER 5 -6.152 2.669 4.033 21 HB2 SER 5 2HB SER 5 -7.769 2.919 1.759 22 HB3 SER 5 1HB SER 5 -7.536 4.138 3.008 23 HG SER 5 HG SER 5 -6.232 5.209 1.721 24 H SER 6 H SER 6 -4.558 1.337 1.307 25 HA SER 6 HA SER 6 -6.276 -1.121 1.415 26 HB2 SER 6 2HB SER 6 -5.093 0.502 -0.693 27 HB3 SER 6 1HB SER 6 -4.616 -1.190 -0.845 28 HG SER 6 HG SER 6 -6.607 -0.747 -1.892 29 H LYS 7 H LYS 7 -5.304 -2.961 2.190 30 HA LYS 7 HA LYS 7 -2.621 -2.934 3.249 31 HB2 LYS 7 2HB LYS 7 -4.967 -4.497 3.350 32 HB3 LYS 7 1HB LYS 7 -3.711 -5.573 2.736 33 HG2 LYS 7 2HG LYS 7 -2.482 -5.472 4.679 34 HG3 LYS 7 1HG LYS 7 -2.985 -3.819 5.034 35 HD2 LYS 7 2HD LYS 7 -5.328 -4.816 5.446 36 HD3 LYS 7 1HD LYS 7 -4.514 -6.380 5.499 37 HE2 LYS 7 2HE LYS 7 -3.198 -5.750 7.390 38 HE3 LYS 7 1HE LYS 7 -3.622 -4.036 7.203 39 HZ1 LYS 7 3HZ LYS 7 -5.704 -6.103 7.555 40 HZ2 LYS 7 1HZ LYS 7 -5.821 -4.430 7.810 41 HZ3 LYS 7 2HZ LYS 7 -4.944 -5.396 8.899 42 H TRP 8 H TRP 8 -4.036 -4.052 0.208 43 HA TRP 8 HA TRP 8 -1.799 -5.581 -0.743 44 HB2 TRP 8 2HB TRP 8 -3.968 -5.812 -1.747 45 HB3 TRP 8 1HB TRP 8 -4.083 -4.075 -2.047 46 HD1 TRP 8 HD TRP 8 -2.040 -7.145 -3.183 47 HE1 TRP 8 1HE TRP 8 -1.196 -6.707 -5.580 48 HE3 TRP 8 3HE TRP 8 -3.658 -2.347 -3.825 49 HZ2 TRP 8 2HZ TRP 8 -1.208 -4.599 -7.515 50 HZ3 TRP 8 3HZ TRP 8 -3.231 -1.146 -5.950 51 HH2 TRP 8 HH TRP 8 -2.009 -2.266 -7.795 52 H CYS 9 H CYS 9 -2.807 -2.212 -1.445 53 HA CYS 9 HA CYS 9 -0.638 -1.437 -3.067 54 HB2 CYS 9 2HB CYS 9 -2.397 -0.032 -1.066 55 HB3 CYS 9 1HB CYS 9 -1.198 0.856 -2.002 56 H ARG 10 H ARG 10 -0.905 -1.483 0.483 57 HA ARG 10 HA ARG 10 1.644 -0.281 1.042 58 HB2 ARG 10 2HB ARG 10 -0.269 -2.110 2.511 59 HB3 ARG 10 1HB ARG 10 1.181 -1.461 3.270 60 HG2 ARG 10 2HG ARG 10 0.411 0.757 3.138 61 HG3 ARG 10 1HG ARG 10 -0.773 0.366 1.891 62 HD2 ARG 10 2HD ARG 10 -1.836 0.709 4.141 63 HD3 ARG 10 1HD ARG 10 -2.091 -0.934 3.524 64 HE ARG 10 HE ARG 10 -0.602 -1.756 5.182 65 HH11 ARG 10 1HH2 ARG 10 -0.470 1.686 4.888 66 HH12 ARG 10 2HH2 ARG 10 0.513 1.896 6.296 67 HH21 ARG 10 1HH1 ARG 10 0.674 -1.487 7.023 68 HH22 ARG 10 2HH1 ARG 10 1.161 0.105 7.501 69 H ASP 11 H ASP 11 0.586 -3.627 0.494 70 HA ASP 11 HA ASP 11 3.222 -4.738 1.180 71 HB2 ASP 11 2HB ASP 11 0.609 -5.621 1.131 72 HB3 ASP 11 1HB ASP 11 1.290 -6.389 -0.304 73 H HIS 12 H HIS 12 1.377 -3.984 -1.764 74 HA HIS 12 HA HIS 12 3.436 -5.161 -3.513 75 HB2 HIS 12 2HB HIS 12 0.752 -3.864 -3.737 76 HB3 HIS 12 1HB HIS 12 1.786 -3.855 -5.170 77 HD1 HIS 12 1HD HIS 12 1.636 -5.907 -6.573 78 HD2 HIS 12 2HD HIS 12 0.586 -6.684 -2.614 79 HE1 HIS 12 1HE HIS 12 0.936 -8.340 -6.481 80 H SER 13 H SER 13 3.242 -2.329 -1.766 81 HA SER 13 HA SER 13 5.146 -0.974 -3.616 82 HB2 SER 13 2HB SER 13 2.785 0.377 -2.281 83 HB3 SER 13 1HB SER 13 3.872 1.073 -3.479 84 HG SER 13 HG SER 13 3.003 -0.212 -5.022 85 H ARG 14 H ARG 14 5.911 1.152 -2.326 86 HA ARG 14 HA ARG 14 6.162 0.559 0.586 87 HB2 ARG 14 2HB ARG 14 8.675 1.131 0.209 88 HB3 ARG 14 1HB ARG 14 8.112 -0.474 -0.248 89 HG2 ARG 14 2HG ARG 14 9.365 0.215 -2.118 90 HG3 ARG 14 1HG ARG 14 7.709 0.575 -2.597 91 HD2 ARG 14 2HD ARG 14 8.313 2.734 -2.902 92 HD3 ARG 14 1HD ARG 14 8.694 2.848 -1.172 93 HE ARG 14 HE ARG 14 10.764 1.458 -2.672 94 HH11 ARG 14 1HH2 ARG 14 9.479 4.519 -1.723 95 HH12 ARG 14 2HH2 ARG 14 10.993 5.347 -1.875 96 HH21 ARG 14 1HH1 ARG 14 12.743 2.525 -2.872 97 HH22 ARG 14 2HH1 ARG 14 12.838 4.219 -2.523 98 H CYS 15 H CYS 15 5.046 2.690 -1.465 99 HA CYS 15 HA CYS 15 6.465 5.126 -0.629 100 HB2 CYS 15 2HB CYS 15 4.935 6.173 -2.178 101 HB3 CYS 15 1HB CYS 15 5.444 4.648 -2.902 102 H CYS 16 H CYS 16 4.112 3.134 0.735 103 HA CYS 16 HA CYS 16 2.403 5.181 1.924 104 HB2 CYS 16 2HB CYS 16 1.559 2.960 1.479 105 HB3 CYS 16 1HB CYS 16 2.876 2.222 2.398 106 HN1 NH2 17 H2 NH2 17 3.987 5.796 5.032 107 HN2 NH2 17 H1 NH2 17 2.683 6.133 3.998 Start of MODEL 3 1 H1 CYS 1 H CYS 1 1.560 1.859 -6.077 2 HA CYS 1 HA CYS 1 -0.910 3.518 -6.248 3 HB2 CYS 1 2HB CYS 1 -1.739 1.269 -6.128 4 HB3 CYS 1 1HB CYS 1 -0.561 0.835 -4.886 5 H CYS 2 H CYS 2 -1.299 4.721 -4.270 6 HA CYS 2 HA CYS 2 0.989 4.691 -2.327 7 HB2 CYS 2 2HB CYS 2 -0.179 6.804 -4.046 8 HB3 CYS 2 1HB CYS 2 0.194 7.293 -2.390 9 H ASN 3 H ASN 3 -2.363 4.465 -2.770 10 HA ASN 3 HA ASN 3 -3.373 5.842 -0.479 11 HB2 ASN 3 2HB ASN 3 -5.301 5.055 -1.379 12 HB3 ASN 3 1HB ASN 3 -4.306 4.289 -2.616 13 HD21 ASN 3 1HD2 ASN 3 -6.493 3.674 -0.034 14 HD22 ASN 3 2HD2 ASN 3 -6.280 1.993 0.048 15 H CYS 4 H CYS 4 -2.852 5.460 1.601 16 HA CYS 4 HA CYS 4 -1.646 2.899 2.423 17 HB2 CYS 4 2HB CYS 4 -2.301 5.515 3.805 18 HB3 CYS 4 1HB CYS 4 -1.415 4.192 4.572 19 H SER 5 H SER 5 -4.656 3.346 1.708 20 HA SER 5 HA SER 5 -5.899 2.551 4.295 21 HB2 SER 5 2HB SER 5 -7.435 3.960 3.398 22 HB3 SER 5 1HB SER 5 -6.663 3.899 1.817 23 HG SER 5 HG SER 5 -8.339 2.743 1.301 24 H SER 6 H SER 6 -4.853 1.233 1.249 25 HA SER 6 HA SER 6 -6.356 -1.302 1.748 26 HB2 SER 6 2HB SER 6 -6.106 0.220 -0.490 27 HB3 SER 6 1HB SER 6 -4.745 -0.883 -0.710 28 HG SER 6 HG SER 6 -7.473 -1.359 -0.748 29 H LYS 7 H LYS 7 -5.221 -3.038 2.500 30 HA LYS 7 HA LYS 7 -2.478 -2.925 3.270 31 HB2 LYS 7 2HB LYS 7 -4.592 -4.526 3.767 32 HB3 LYS 7 1HB LYS 7 -3.759 -5.534 2.585 33 HG2 LYS 7 2HG LYS 7 -2.487 -6.248 4.313 34 HG3 LYS 7 1HG LYS 7 -1.700 -4.672 4.227 35 HD2 LYS 7 2HD LYS 7 -3.310 -3.756 5.841 36 HD3 LYS 7 1HD LYS 7 -4.143 -5.309 5.906 37 HE2 LYS 7 2HE LYS 7 -1.212 -5.382 6.429 38 HE3 LYS 7 1HE LYS 7 -2.221 -4.639 7.685 39 HZ1 LYS 7 3HZ LYS 7 -3.679 -6.789 6.916 40 HZ2 LYS 7 1HZ LYS 7 -2.682 -6.733 8.285 41 HZ3 LYS 7 2HZ LYS 7 -2.093 -7.389 6.834 42 H TRP 8 H TRP 8 -4.058 -4.149 0.333 43 HA TRP 8 HA TRP 8 -1.879 -5.460 -0.902 44 HB2 TRP 8 2HB TRP 8 -4.073 -5.603 -1.828 45 HB3 TRP 8 1HB TRP 8 -4.233 -3.846 -1.909 46 HD1 TRP 8 HD TRP 8 -2.194 -6.701 -3.510 47 HE1 TRP 8 1HE TRP 8 -1.514 -5.976 -5.887 48 HE3 TRP 8 3HE TRP 8 -3.973 -1.912 -3.513 49 HZ2 TRP 8 2HZ TRP 8 -1.697 -3.669 -7.567 50 HZ3 TRP 8 3HZ TRP 8 -3.706 -0.475 -5.515 51 HH2 TRP 8 HH TRP 8 -2.572 -1.347 -7.540 52 H CYS 9 H CYS 9 -2.884 -2.036 -1.261 53 HA CYS 9 HA CYS 9 -0.770 -1.168 -2.927 54 HB2 CYS 9 2HB CYS 9 -2.534 0.074 -0.840 55 HB3 CYS 9 1HB CYS 9 -1.284 1.046 -1.611 56 H ARG 10 H ARG 10 -0.934 -1.247 0.646 57 HA ARG 10 HA ARG 10 1.698 -0.172 1.084 58 HB2 ARG 10 2HB ARG 10 -0.196 -1.889 2.717 59 HB3 ARG 10 1HB ARG 10 1.235 -1.105 3.375 60 HG2 ARG 10 2HG ARG 10 0.289 1.089 2.472 61 HG3 ARG 10 1HG ARG 10 -1.218 0.211 2.204 62 HD2 ARG 10 2HD ARG 10 -0.288 -0.392 4.852 63 HD3 ARG 10 1HD ARG 10 -0.310 1.370 4.642 64 HE ARG 10 HE ARG 10 -2.679 0.649 3.493 65 HH11 ARG 10 1HH2 ARG 10 -1.144 -0.194 6.475 66 HH12 ARG 10 2HH2 ARG 10 -2.635 -0.424 7.323 67 HH21 ARG 10 1HH1 ARG 10 -4.625 0.355 4.596 68 HH22 ARG 10 2HH1 ARG 10 -4.602 -0.113 6.263 69 H ASP 11 H ASP 11 0.460 -3.440 0.542 70 HA ASP 11 HA ASP 11 3.059 -4.669 1.247 71 HB2 ASP 11 2HB ASP 11 0.549 -5.464 1.621 72 HB3 ASP 11 1HB ASP 11 0.757 -6.123 -0.002 73 H HIS 12 H HIS 12 1.700 -3.236 -1.499 74 HA HIS 12 HA HIS 12 3.345 -4.954 -3.326 75 HB2 HIS 12 2HB HIS 12 0.745 -3.476 -3.539 76 HB3 HIS 12 1HB HIS 12 1.709 -3.695 -5.004 77 HD1 HIS 12 1HD HIS 12 1.688 -5.988 -6.073 78 HD2 HIS 12 2HD HIS 12 0.014 -6.014 -2.254 79 HE1 HIS 12 1HE HIS 12 0.685 -8.291 -5.745 80 H SER 13 H SER 13 2.946 -1.781 -2.000 81 HA SER 13 HA SER 13 5.122 -0.787 -3.804 82 HB2 SER 13 2HB SER 13 3.330 1.326 -3.016 83 HB3 SER 13 1HB SER 13 3.709 0.760 -4.643 84 HG SER 13 HG SER 13 1.452 0.494 -3.358 85 H ARG 14 H ARG 14 6.557 0.706 -2.773 86 HA ARG 14 HA ARG 14 6.572 0.535 0.181 87 HB2 ARG 14 2HB ARG 14 8.533 1.772 -1.778 88 HB3 ARG 14 1HB ARG 14 8.856 1.348 -0.096 89 HG2 ARG 14 2HG ARG 14 9.192 -0.834 -0.599 90 HG3 ARG 14 1HG ARG 14 7.779 -0.891 -1.655 91 HD2 ARG 14 2HD ARG 14 9.084 0.220 -3.452 92 HD3 ARG 14 1HD ARG 14 10.510 0.222 -2.395 93 HE ARG 14 HE ARG 14 10.716 -2.112 -2.747 94 HH11 ARG 14 1HH2 ARG 14 7.614 -0.919 -3.690 95 HH12 ARG 14 2HH2 ARG 14 7.109 -2.420 -4.391 96 HH21 ARG 14 1HH1 ARG 14 10.066 -4.072 -3.665 97 HH22 ARG 14 2HH1 ARG 14 8.493 -4.200 -4.378 98 H CYS 15 H CYS 15 5.104 2.555 -1.966 99 HA CYS 15 HA CYS 15 5.828 5.193 -1.207 100 HB2 CYS 15 2HB CYS 15 4.399 4.707 -3.098 101 HB3 CYS 15 1HB CYS 15 3.208 3.928 -2.058 102 H CYS 16 H CYS 16 3.367 3.009 0.207 103 HA CYS 16 HA CYS 16 2.693 4.920 2.322 104 HB2 CYS 16 2HB CYS 16 1.923 2.164 1.428 105 HB3 CYS 16 1HB CYS 16 1.495 2.664 3.066 106 HN1 NH2 17 H2 NH2 17 5.277 3.951 4.562 107 HN2 NH2 17 H1 NH2 17 4.550 5.219 3.699 Start of MODEL 4 1 H1 CYS 1 H CYS 1 0.601 1.028 -4.811 2 HA CYS 1 HA CYS 1 -0.128 3.268 -5.837 3 HB2 CYS 1 2HB CYS 1 -2.269 4.102 -5.014 4 HB3 CYS 1 1HB CYS 1 -2.499 2.457 -5.620 5 H CYS 2 H CYS 2 -0.870 5.221 -3.997 6 HA CYS 2 HA CYS 2 1.337 5.028 -1.995 7 HB2 CYS 2 2HB CYS 2 -0.178 7.245 -3.380 8 HB3 CYS 2 1HB CYS 2 0.829 7.573 -1.966 9 H ASN 3 H ASN 3 -2.131 5.237 -2.313 10 HA ASN 3 HA ASN 3 -2.734 6.267 0.319 11 HB2 ASN 3 2HB ASN 3 -4.066 5.158 -2.039 12 HB3 ASN 3 1HB ASN 3 -4.862 4.678 -0.536 13 HD21 ASN 3 1HD2 ASN 3 -5.779 6.383 0.815 14 HD22 ASN 3 2HD2 ASN 3 -5.997 7.959 0.224 15 H CYS 4 H CYS 4 -2.688 5.177 2.257 16 HA CYS 4 HA CYS 4 -1.840 2.363 2.321 17 HB2 CYS 4 2HB CYS 4 -2.220 4.658 4.199 18 HB3 CYS 4 1HB CYS 4 -2.230 3.032 4.890 19 H SER 5 H SER 5 -4.795 3.790 1.866 20 HA SER 5 HA SER 5 -6.540 2.491 3.714 21 HB2 SER 5 2HB SER 5 -8.234 3.121 2.110 22 HB3 SER 5 1HB SER 5 -6.998 4.374 2.070 23 HG SER 5 HG SER 5 -7.530 2.306 0.232 24 H SER 6 H SER 6 -5.035 1.377 0.712 25 HA SER 6 HA SER 6 -6.535 -1.189 0.855 26 HB2 SER 6 2HB SER 6 -5.447 0.514 -1.170 27 HB3 SER 6 1HB SER 6 -4.658 -1.058 -1.294 28 HG SER 6 HG SER 6 -6.780 -0.702 -2.407 29 H LYS 7 H LYS 7 -5.590 -2.786 2.034 30 HA LYS 7 HA LYS 7 -3.006 -2.821 3.146 31 HB2 LYS 7 2HB LYS 7 -5.243 -4.640 2.637 32 HB3 LYS 7 1HB LYS 7 -3.692 -5.480 2.666 33 HG2 LYS 7 2HG LYS 7 -3.426 -5.150 4.894 34 HG3 LYS 7 1HG LYS 7 -3.990 -3.482 4.801 35 HD2 LYS 7 2HD LYS 7 -5.935 -4.149 5.712 36 HD3 LYS 7 1HD LYS 7 -6.245 -5.085 4.250 37 HE2 LYS 7 2HE LYS 7 -5.156 -7.041 5.191 38 HE3 LYS 7 1HE LYS 7 -4.632 -6.112 6.610 39 HZ1 LYS 7 3HZ LYS 7 -6.937 -5.643 7.128 40 HZ2 LYS 7 1HZ LYS 7 -6.692 -7.319 7.058 41 HZ3 LYS 7 2HZ LYS 7 -7.453 -6.519 5.767 42 H TRP 8 H TRP 8 -4.122 -4.200 0.045 43 HA TRP 8 HA TRP 8 -1.783 -5.482 -0.828 44 HB2 TRP 8 2HB TRP 8 -3.807 -5.641 -2.084 45 HB3 TRP 8 1HB TRP 8 -3.946 -3.886 -2.220 46 HD1 TRP 8 HD TRP 8 -1.897 -6.842 -3.546 47 HE1 TRP 8 1HE TRP 8 -0.792 -6.149 -5.768 48 HE3 TRP 8 3HE TRP 8 -3.162 -1.890 -3.664 49 HZ2 TRP 8 2HZ TRP 8 -0.485 -3.813 -7.383 50 HZ3 TRP 8 3HZ TRP 8 -2.450 -0.459 -5.559 51 HH2 TRP 8 HH TRP 8 -1.114 -1.414 -7.416 52 H CYS 9 H CYS 9 -2.720 -2.082 -1.490 53 HA CYS 9 HA CYS 9 -0.431 -1.175 -2.800 54 HB2 CYS 9 2HB CYS 9 -2.430 -0.013 -0.904 55 HB3 CYS 9 1HB CYS 9 -1.050 0.980 -1.365 56 H ARG 10 H ARG 10 -0.940 -1.523 0.713 57 HA ARG 10 HA ARG 10 1.609 -0.444 1.509 58 HB2 ARG 10 2HB ARG 10 -0.477 -2.251 2.756 59 HB3 ARG 10 1HB ARG 10 0.923 -1.666 3.645 60 HG2 ARG 10 2HG ARG 10 0.201 0.546 3.610 61 HG3 ARG 10 1HG ARG 10 -0.790 0.301 2.171 62 HD2 ARG 10 2HD ARG 10 -2.075 0.527 4.393 63 HD3 ARG 10 1HD ARG 10 -2.462 -0.901 3.420 64 HE ARG 10 HE ARG 10 -1.219 -2.266 4.946 65 HH11 ARG 10 1HH2 ARG 10 -1.003 1.120 5.677 66 HH12 ARG 10 2HH2 ARG 10 -0.351 0.856 7.256 67 HH21 ARG 10 1HH1 ARG 10 -0.360 -2.596 6.991 68 HH22 ARG 10 2HH1 ARG 10 0.011 -1.238 7.999 69 H ASP 11 H ASP 11 0.437 -3.715 0.760 70 HA ASP 11 HA ASP 11 3.110 -4.854 1.418 71 HB2 ASP 11 2HB ASP 11 0.424 -5.644 1.706 72 HB3 ASP 11 1HB ASP 11 1.095 -6.709 0.472 73 H HIS 12 H HIS 12 2.239 -3.260 -1.164 74 HA HIS 12 HA HIS 12 3.617 -5.135 -3.018 75 HB2 HIS 12 2HB HIS 12 0.794 -4.127 -3.182 76 HB3 HIS 12 1HB HIS 12 1.690 -4.417 -4.677 77 HD1 HIS 12 1HD HIS 12 2.145 -6.843 -5.339 78 HD2 HIS 12 2HD HIS 12 0.383 -6.504 -1.577 79 HE1 HIS 12 1HE HIS 12 1.481 -9.187 -4.645 80 H SER 13 H SER 13 3.848 -2.289 -1.682 81 HA SER 13 HA SER 13 4.978 -0.999 -4.095 82 HB2 SER 13 2HB SER 13 3.076 0.527 -2.331 83 HB3 SER 13 1HB SER 13 3.545 0.853 -3.997 84 HG SER 13 HG SER 13 1.505 -0.624 -3.052 85 H ARG 14 H ARG 14 5.803 1.338 -3.207 86 HA ARG 14 HA ARG 14 6.977 0.957 -0.480 87 HB2 ARG 14 2HB ARG 14 9.098 1.965 -1.562 88 HB3 ARG 14 1HB ARG 14 8.722 0.290 -1.955 89 HG2 ARG 14 2HG ARG 14 9.219 1.260 -4.047 90 HG3 ARG 14 1HG ARG 14 7.459 1.267 -4.000 91 HD2 ARG 14 2HD ARG 14 8.247 3.687 -2.769 92 HD3 ARG 14 1HD ARG 14 9.263 3.520 -4.212 93 HE ARG 14 HE ARG 14 6.480 2.812 -4.709 94 HH11 ARG 14 1HH2 ARG 14 8.798 5.358 -4.468 95 HH12 ARG 14 2HH2 ARG 14 7.946 6.411 -5.547 96 HH21 ARG 14 1HH1 ARG 14 5.361 4.173 -6.117 97 HH22 ARG 14 2HH1 ARG 14 5.998 5.744 -6.473 98 H CYS 15 H CYS 15 4.814 2.691 -1.856 99 HA CYS 15 HA CYS 15 5.937 5.411 -1.443 100 HB2 CYS 15 2HB CYS 15 4.574 4.766 -3.444 101 HB3 CYS 15 1HB CYS 15 3.209 4.456 -2.370 102 H CYS 16 H CYS 16 3.634 3.138 -0.021 103 HA CYS 16 HA CYS 16 2.503 5.087 1.846 104 HB2 CYS 16 2HB CYS 16 1.999 2.461 0.862 105 HB3 CYS 16 1HB CYS 16 2.139 2.345 2.620 106 HN1 NH2 17 H2 NH2 17 5.808 3.354 3.422 107 HN2 NH2 17 H1 NH2 17 5.426 3.253 1.770 Start of MODEL 5 1 H1 CYS 1 H CYS 1 0.481 2.214 -7.548 2 HA CYS 1 HA CYS 1 -1.036 3.429 -6.200 3 HB2 CYS 1 2HB CYS 1 -2.271 1.385 -6.238 4 HB3 CYS 1 1HB CYS 1 -1.144 0.602 -5.124 5 H CYS 2 H CYS 2 -1.094 4.575 -4.190 6 HA CYS 2 HA CYS 2 1.123 3.920 -2.282 7 HB2 CYS 2 2HB CYS 2 0.312 6.412 -3.722 8 HB3 CYS 2 1HB CYS 2 0.946 6.589 -2.086 9 H ASN 3 H ASN 3 -2.191 4.316 -2.693 10 HA ASN 3 HA ASN 3 -3.087 5.717 -0.413 11 HB2 ASN 3 2HB ASN 3 -4.058 3.801 -2.377 12 HB3 ASN 3 1HB ASN 3 -4.813 3.538 -0.802 13 HD21 ASN 3 1HD2 ASN 3 -5.711 5.616 0.264 14 HD22 ASN 3 2HD2 ASN 3 -6.394 6.783 -0.763 15 H CYS 4 H CYS 4 -2.609 5.326 1.709 16 HA CYS 4 HA CYS 4 -1.551 2.733 2.589 17 HB2 CYS 4 2HB CYS 4 -2.150 5.424 3.829 18 HB3 CYS 4 1HB CYS 4 -1.630 4.056 4.820 19 H SER 5 H SER 5 -4.597 3.572 1.846 20 HA SER 5 HA SER 5 -5.952 2.594 4.288 21 HB2 SER 5 2HB SER 5 -7.867 3.474 3.261 22 HB3 SER 5 1HB SER 5 -6.601 4.503 2.597 23 HG SER 5 HG SER 5 -8.085 2.460 1.404 24 H SER 6 H SER 6 -4.628 1.272 1.428 25 HA SER 6 HA SER 6 -6.391 -1.147 1.640 26 HB2 SER 6 2HB SER 6 -5.567 0.515 -0.517 27 HB3 SER 6 1HB SER 6 -4.774 -1.045 -0.738 28 HG SER 6 HG SER 6 -6.998 -1.885 -0.210 29 H LYS 7 H LYS 7 -5.396 -2.998 2.361 30 HA LYS 7 HA LYS 7 -2.699 -3.073 3.278 31 HB2 LYS 7 2HB LYS 7 -4.937 -4.969 2.753 32 HB3 LYS 7 1HB LYS 7 -3.332 -5.678 2.936 33 HG2 LYS 7 2HG LYS 7 -3.104 -4.278 5.061 34 HG3 LYS 7 1HG LYS 7 -4.832 -3.956 4.919 35 HD2 LYS 7 2HD LYS 7 -5.261 -5.931 5.906 36 HD3 LYS 7 1HD LYS 7 -4.476 -6.752 4.557 37 HE2 LYS 7 2HE LYS 7 -2.335 -5.779 6.062 38 HE3 LYS 7 1HE LYS 7 -3.495 -6.353 7.278 39 HZ1 LYS 7 3HZ LYS 7 -2.563 -7.863 4.892 40 HZ2 LYS 7 1HZ LYS 7 -3.748 -8.400 5.980 41 HZ3 LYS 7 2HZ LYS 7 -2.147 -8.190 6.506 42 H TRP 8 H TRP 8 -4.154 -4.112 0.197 43 HA TRP 8 HA TRP 8 -1.889 -5.424 -0.922 44 HB2 TRP 8 2HB TRP 8 -4.076 -5.598 -1.912 45 HB3 TRP 8 1HB TRP 8 -4.201 -3.844 -2.086 46 HD1 TRP 8 HD TRP 8 -2.180 -6.823 -3.466 47 HE1 TRP 8 1HE TRP 8 -1.333 -6.201 -5.821 48 HE3 TRP 8 3HE TRP 8 -3.748 -1.974 -3.712 49 HZ2 TRP 8 2HZ TRP 8 -1.323 -3.942 -7.577 50 HZ3 TRP 8 3HZ TRP 8 -3.309 -0.608 -5.733 51 HH2 TRP 8 HH TRP 8 -2.100 -1.585 -7.664 52 H CYS 9 H CYS 9 -2.970 -2.024 -1.348 53 HA CYS 9 HA CYS 9 -0.826 -1.073 -2.900 54 HB2 CYS 9 2HB CYS 9 -2.563 0.129 -0.750 55 HB3 CYS 9 1HB CYS 9 -1.393 1.107 -1.630 56 H ARG 10 H ARG 10 -1.065 -1.380 0.642 57 HA ARG 10 HA ARG 10 1.506 -0.248 1.251 58 HB2 ARG 10 2HB ARG 10 -0.407 -2.141 2.642 59 HB3 ARG 10 1HB ARG 10 1.025 -1.481 3.425 60 HG2 ARG 10 2HG ARG 10 0.162 0.649 3.524 61 HG3 ARG 10 1HG ARG 10 -0.794 0.444 2.060 62 HD2 ARG 10 2HD ARG 10 -2.356 0.510 3.905 63 HD3 ARG 10 1HD ARG 10 -2.246 -1.190 3.407 64 HE ARG 10 HE ARG 10 -0.214 -0.938 5.260 65 HH11 ARG 10 1HH2 ARG 10 -3.590 -0.209 5.193 66 HH12 ARG 10 2HH2 ARG 10 -3.810 -0.473 6.891 67 HH21 ARG 10 1HH1 ARG 10 -0.491 -1.286 7.472 68 HH22 ARG 10 2HH1 ARG 10 -2.058 -1.082 8.179 69 H ASP 11 H ASP 11 0.445 -3.443 0.244 70 HA ASP 11 HA ASP 11 3.034 -4.685 0.988 71 HB2 ASP 11 2HB ASP 11 0.482 -5.554 1.012 72 HB3 ASP 11 1HB ASP 11 0.941 -6.089 -0.604 73 H HIS 12 H HIS 12 1.202 -3.792 -1.931 74 HA HIS 12 HA HIS 12 3.357 -4.812 -3.687 75 HB2 HIS 12 2HB HIS 12 0.576 -3.708 -3.960 76 HB3 HIS 12 1HB HIS 12 1.627 -3.755 -5.379 77 HD1 HIS 12 1HD HIS 12 1.507 -5.887 -6.651 78 HD2 HIS 12 2HD HIS 12 0.571 -6.465 -2.629 79 HE1 HIS 12 1HE HIS 12 0.926 -8.339 -6.395 80 H SER 13 H SER 13 3.447 -2.272 -1.816 81 HA SER 13 HA SER 13 4.718 -0.537 -3.875 82 HB2 SER 13 2HB SER 13 2.835 0.526 -1.766 83 HB3 SER 13 1HB SER 13 3.412 1.336 -3.222 84 HG SER 13 HG SER 13 1.203 0.337 -3.201 85 H ARG 14 H ARG 14 5.639 1.489 -2.478 86 HA ARG 14 HA ARG 14 6.730 0.565 0.132 87 HB2 ARG 14 2HB ARG 14 9.013 0.919 -0.653 88 HB3 ARG 14 1HB ARG 14 8.207 -0.210 -1.744 89 HG2 ARG 14 2HG ARG 14 7.631 1.764 -3.215 90 HG3 ARG 14 1HG ARG 14 8.679 2.747 -2.191 91 HD2 ARG 14 2HD ARG 14 10.427 0.813 -2.660 92 HD3 ARG 14 1HD ARG 14 9.419 0.555 -4.097 93 HE ARG 14 HE ARG 14 9.849 3.353 -3.831 94 HH11 ARG 14 1HH2 ARG 14 11.569 0.426 -4.463 95 HH12 ARG 14 2HH2 ARG 14 12.777 1.196 -5.437 96 HH21 ARG 14 1HH1 ARG 14 11.417 4.365 -5.098 97 HH22 ARG 14 2HH1 ARG 14 12.689 3.422 -5.799 98 H CYS 15 H CYS 15 5.061 2.833 -1.320 99 HA CYS 15 HA CYS 15 6.597 5.195 -0.347 100 HB2 CYS 15 2HB CYS 15 4.899 6.399 -1.729 101 HB3 CYS 15 1HB CYS 15 5.783 5.192 -2.659 102 H CYS 16 H CYS 16 3.663 3.332 0.215 103 HA CYS 16 HA CYS 16 1.964 4.986 1.606 104 HB2 CYS 16 2HB CYS 16 1.620 2.587 1.274 105 HB3 CYS 16 1HB CYS 16 2.949 2.219 2.380 106 HN1 NH2 17 H2 NH2 17 3.670 6.383 4.368 107 HN2 NH2 17 H1 NH2 17 2.615 6.618 3.058 Start of MODEL 6 1 H1 CYS 1 H CYS 1 -1.262 2.985 -8.138 2 HA CYS 1 HA CYS 1 -2.221 4.121 -6.196 3 HB2 CYS 1 2HB CYS 1 -3.002 1.866 -6.244 4 HB3 CYS 1 1HB CYS 1 -1.443 1.238 -5.699 5 H CYS 2 H CYS 2 -1.858 4.874 -4.008 6 HA CYS 2 HA CYS 2 0.872 4.441 -2.885 7 HB2 CYS 2 2HB CYS 2 -0.157 6.787 -4.245 8 HB3 CYS 2 1HB CYS 2 0.275 7.179 -2.577 9 H ASN 3 H ASN 3 -2.400 5.738 -2.459 10 HA ASN 3 HA ASN 3 -2.537 6.536 0.163 11 HB2 ASN 3 2HB ASN 3 -4.820 5.342 0.113 12 HB3 ASN 3 1HB ASN 3 -4.493 6.478 -1.200 13 HD21 ASN 3 1HD2 ASN 3 -5.386 3.241 -0.518 14 HD22 ASN 3 2HD2 ASN 3 -5.158 2.605 -2.076 15 H CYS 4 H CYS 4 -3.080 5.385 2.176 16 HA CYS 4 HA CYS 4 -1.715 2.722 2.339 17 HB2 CYS 4 2HB CYS 4 -2.171 5.022 4.253 18 HB3 CYS 4 1HB CYS 4 -1.573 3.452 4.800 19 H SER 5 H SER 5 -4.649 3.405 1.678 20 HA SER 5 HA SER 5 -6.091 2.306 4.016 21 HB2 SER 5 2HB SER 5 -6.847 3.360 1.280 22 HB3 SER 5 1HB SER 5 -8.037 2.674 2.383 23 HG SER 5 HG SER 5 -7.696 4.305 3.778 24 H SER 6 H SER 6 -4.806 1.252 0.945 25 HA SER 6 HA SER 6 -6.322 -1.313 1.099 26 HB2 SER 6 2HB SER 6 -5.429 0.442 -0.952 27 HB3 SER 6 1HB SER 6 -4.542 -1.069 -1.149 28 HG SER 6 HG SER 6 -6.610 -2.130 -1.003 29 H LYS 7 H LYS 7 -5.302 -2.983 2.103 30 HA LYS 7 HA LYS 7 -2.695 -3.002 3.141 31 HB2 LYS 7 2HB LYS 7 -4.782 -4.995 2.396 32 HB3 LYS 7 1HB LYS 7 -3.168 -5.626 2.730 33 HG2 LYS 7 2HG LYS 7 -3.972 -5.614 4.886 34 HG3 LYS 7 1HG LYS 7 -3.390 -3.950 4.818 35 HD2 LYS 7 2HD LYS 7 -6.052 -4.122 3.697 36 HD3 LYS 7 1HD LYS 7 -6.029 -4.800 5.326 37 HE2 LYS 7 2HE LYS 7 -5.049 -2.762 6.226 38 HE3 LYS 7 1HE LYS 7 -4.883 -2.082 4.595 39 HZ1 LYS 7 3HZ LYS 7 -7.394 -2.669 4.450 40 HZ2 LYS 7 1HZ LYS 7 -6.914 -1.239 5.227 41 HZ3 LYS 7 2HZ LYS 7 -7.328 -2.606 6.146 42 H TRP 8 H TRP 8 -3.817 -4.228 -0.025 43 HA TRP 8 HA TRP 8 -1.405 -5.375 -0.944 44 HB2 TRP 8 2HB TRP 8 -3.694 -5.440 -1.992 45 HB3 TRP 8 1HB TRP 8 -3.438 -3.779 -2.536 46 HD1 TRP 8 HD TRP 8 -2.363 -7.358 -3.196 47 HE1 TRP 8 1HE TRP 8 -0.983 -7.440 -5.372 48 HE3 TRP 8 3HE TRP 8 -1.820 -2.359 -4.083 49 HZ2 TRP 8 2HZ TRP 8 0.195 -5.624 -7.243 50 HZ3 TRP 8 3HZ TRP 8 -0.566 -1.563 -6.065 51 HH2 TRP 8 HH TRP 8 0.441 -3.188 -7.646 52 H CYS 9 H CYS 9 -2.565 -2.012 -1.421 53 HA CYS 9 HA CYS 9 -0.302 -1.007 -2.792 54 HB2 CYS 9 2HB CYS 9 -2.313 0.188 -0.886 55 HB3 CYS 9 1HB CYS 9 -1.124 1.177 -1.728 56 H ARG 10 H ARG 10 -0.849 -1.546 0.659 57 HA ARG 10 HA ARG 10 1.557 -0.135 1.514 58 HB2 ARG 10 2HB ARG 10 -0.344 -2.089 2.845 59 HB3 ARG 10 1HB ARG 10 0.875 -1.144 3.690 60 HG2 ARG 10 2HG ARG 10 -0.281 0.831 3.445 61 HG3 ARG 10 1HG ARG 10 -1.009 0.335 1.917 62 HD2 ARG 10 2HD ARG 10 -2.584 0.459 3.966 63 HD3 ARG 10 1HD ARG 10 -2.627 -1.046 3.029 64 HE ARG 10 HE ARG 10 -1.535 -2.155 4.822 65 HH11 ARG 10 1HH2 ARG 10 -1.436 1.285 5.157 66 HH12 ARG 10 2HH2 ARG 10 -0.804 1.236 6.767 67 HH21 ARG 10 1HH1 ARG 10 -0.710 -2.226 6.919 68 HH22 ARG 10 2HH1 ARG 10 -0.393 -0.747 7.764 69 H ASP 11 H ASP 11 0.702 -3.438 0.627 70 HA ASP 11 HA ASP 11 3.317 -4.452 1.628 71 HB2 ASP 11 2HB ASP 11 0.641 -5.525 0.905 72 HB3 ASP 11 1HB ASP 11 2.011 -6.592 0.596 73 H HIS 12 H HIS 12 1.403 -4.416 -1.410 74 HA HIS 12 HA HIS 12 3.615 -5.483 -2.986 75 HB2 HIS 12 2HB HIS 12 0.839 -4.433 -3.427 76 HB3 HIS 12 1HB HIS 12 1.906 -4.620 -4.823 77 HD1 HIS 12 1HD HIS 12 2.258 -6.960 -5.704 78 HD2 HIS 12 2HD HIS 12 0.422 -6.950 -1.960 79 HE1 HIS 12 1HE HIS 12 1.577 -9.353 -5.234 80 H SER 13 H SER 13 3.188 -2.487 -1.610 81 HA SER 13 HA SER 13 4.909 -1.209 -3.691 82 HB2 SER 13 2HB SER 13 2.812 0.455 -2.406 83 HB3 SER 13 1HB SER 13 3.387 0.460 -4.073 84 HG SER 13 HG SER 13 1.492 -0.499 -4.313 85 H ARG 14 H ARG 14 6.085 0.686 -2.811 86 HA ARG 14 HA ARG 14 6.451 0.503 0.164 87 HB2 ARG 14 2HB ARG 14 8.333 1.152 -2.125 88 HB3 ARG 14 1HB ARG 14 8.779 1.307 -0.425 89 HG2 ARG 14 2HG ARG 14 7.572 -1.284 -1.251 90 HG3 ARG 14 1HG ARG 14 9.205 -0.952 -1.832 91 HD2 ARG 14 2HD ARG 14 8.501 -0.531 1.076 92 HD3 ARG 14 1HD ARG 14 8.983 -2.129 0.474 93 HE ARG 14 HE ARG 14 10.754 0.024 -0.409 94 HH11 ARG 14 1HH2 ARG 14 9.988 -2.283 2.045 95 HH12 ARG 14 2HH2 ARG 14 11.600 -2.344 2.672 96 HH21 ARG 14 1HH1 ARG 14 12.858 -0.042 0.406 97 HH22 ARG 14 2HH1 ARG 14 13.223 -1.076 1.746 98 H CYS 15 H CYS 15 4.620 2.294 -1.544 99 HA CYS 15 HA CYS 15 5.789 4.980 -1.145 100 HB2 CYS 15 2HB CYS 15 4.578 4.629 -3.168 101 HB3 CYS 15 1HB CYS 15 3.249 3.837 -2.324 102 H CYS 16 H CYS 16 4.163 2.771 0.784 103 HA CYS 16 HA CYS 16 2.626 4.837 2.285 104 HB2 CYS 16 2HB CYS 16 1.607 2.657 1.587 105 HB3 CYS 16 1HB CYS 16 2.794 1.822 2.596 106 HN1 NH2 17 H2 NH2 17 5.745 3.027 4.300 107 HN2 NH2 17 H1 NH2 17 5.163 2.333 2.864 Start of MODEL 7 1 H1 CYS 1 H CYS 1 -0.232 1.939 -7.482 2 HA CYS 1 HA CYS 1 -1.368 3.767 -6.068 3 HB2 CYS 1 2HB CYS 1 -2.563 1.724 -6.297 4 HB3 CYS 1 1HB CYS 1 -1.384 0.836 -5.326 5 H CYS 2 H CYS 2 -1.419 4.735 -3.990 6 HA CYS 2 HA CYS 2 0.833 3.986 -2.148 7 HB2 CYS 2 2HB CYS 2 0.609 6.229 -3.677 8 HB3 CYS 2 1HB CYS 2 -0.200 6.766 -2.205 9 H ASN 3 H ASN 3 -2.482 5.054 -2.514 10 HA ASN 3 HA ASN 3 -3.459 5.878 -0.134 11 HB2 ASN 3 2HB ASN 3 -4.385 4.389 -2.353 12 HB3 ASN 3 1HB ASN 3 -4.972 3.541 -0.918 13 HD21 ASN 3 1HD2 ASN 3 -6.571 4.593 0.391 14 HD22 ASN 3 2HD2 ASN 3 -7.281 6.073 -0.042 15 H CYS 4 H CYS 4 -2.293 5.295 1.742 16 HA CYS 4 HA CYS 4 -1.417 2.712 2.497 17 HB2 CYS 4 2HB CYS 4 -2.323 5.168 4.017 18 HB3 CYS 4 1HB CYS 4 -1.625 3.764 4.833 19 H SER 5 H SER 5 -4.624 3.994 2.334 20 HA SER 5 HA SER 5 -5.884 2.360 4.350 21 HB2 SER 5 2HB SER 5 -6.574 4.461 2.771 22 HB3 SER 5 1HB SER 5 -7.368 3.153 1.900 23 HG SER 5 HG SER 5 -8.034 4.322 4.243 24 H SER 6 H SER 6 -4.385 1.494 1.452 25 HA SER 6 HA SER 6 -6.160 -0.892 1.079 26 HB2 SER 6 2HB SER 6 -4.910 1.019 -0.651 27 HB3 SER 6 1HB SER 6 -4.213 -0.567 -0.990 28 HG SER 6 HG SER 6 -6.952 0.184 -0.970 29 H LYS 7 H LYS 7 -5.340 -2.817 1.787 30 HA LYS 7 HA LYS 7 -2.757 -3.107 2.984 31 HB2 LYS 7 2HB LYS 7 -4.876 -4.990 1.926 32 HB3 LYS 7 1HB LYS 7 -3.406 -5.595 2.690 33 HG2 LYS 7 2HG LYS 7 -3.923 -4.561 4.762 34 HG3 LYS 7 1HG LYS 7 -5.156 -3.532 4.032 35 HD2 LYS 7 2HD LYS 7 -6.328 -5.773 3.406 36 HD3 LYS 7 1HD LYS 7 -5.283 -6.478 4.641 37 HE2 LYS 7 2HE LYS 7 -6.380 -5.414 6.368 38 HE3 LYS 7 1HE LYS 7 -6.750 -3.985 5.385 39 HZ1 LYS 7 3HZ LYS 7 -8.116 -6.591 5.452 40 HZ2 LYS 7 1HZ LYS 7 -8.140 -5.678 4.023 41 HZ3 LYS 7 2HZ LYS 7 -8.785 -5.028 5.453 42 H TRP 8 H TRP 8 -3.987 -3.986 -0.250 43 HA TRP 8 HA TRP 8 -1.660 -5.297 -1.233 44 HB2 TRP 8 2HB TRP 8 -3.884 -5.284 -2.307 45 HB3 TRP 8 1HB TRP 8 -3.714 -3.556 -2.641 46 HD1 TRP 8 HD TRP 8 -2.178 -6.947 -3.587 47 HE1 TRP 8 1HE TRP 8 -0.987 -6.699 -5.861 48 HE3 TRP 8 3HE TRP 8 -2.671 -1.914 -4.295 49 HZ2 TRP 8 2HZ TRP 8 -0.331 -4.637 -7.733 50 HZ3 TRP 8 3HZ TRP 8 -1.756 -0.835 -6.329 51 HH2 TRP 8 HH TRP 8 -0.588 -2.189 -8.048 52 H CYS 9 H CYS 9 -2.650 -1.874 -1.599 53 HA CYS 9 HA CYS 9 -0.387 -0.903 -2.964 54 HB2 CYS 9 2HB CYS 9 -2.089 0.370 -0.809 55 HB3 CYS 9 1HB CYS 9 -1.073 1.259 -1.939 56 H ARG 10 H ARG 10 -0.879 -1.416 0.515 57 HA ARG 10 HA ARG 10 1.730 -0.326 1.253 58 HB2 ARG 10 2HB ARG 10 -0.524 -1.802 2.625 59 HB3 ARG 10 1HB ARG 10 0.928 -1.302 3.484 60 HG2 ARG 10 2HG ARG 10 0.497 1.046 2.580 61 HG3 ARG 10 1HG ARG 10 -1.091 0.459 2.087 62 HD2 ARG 10 2HD ARG 10 -0.009 0.366 4.927 63 HD3 ARG 10 1HD ARG 10 -1.206 1.526 4.320 64 HE ARG 10 HE ARG 10 -2.200 -0.987 3.602 65 HH11 ARG 10 1HH2 ARG 10 -1.254 0.662 6.487 66 HH12 ARG 10 2HH2 ARG 10 -2.379 -0.186 7.493 67 HH21 ARG 10 1HH1 ARG 10 -3.672 -2.098 4.906 68 HH22 ARG 10 2HH1 ARG 10 -3.747 -1.745 6.600 69 H ASP 11 H ASP 11 0.379 -3.514 0.556 70 HA ASP 11 HA ASP 11 2.737 -4.924 1.634 71 HB2 ASP 11 2HB ASP 11 0.045 -5.536 0.535 72 HB3 ASP 11 1HB ASP 11 1.274 -6.781 0.306 73 H HIS 12 H HIS 12 1.523 -3.804 -1.473 74 HA HIS 12 HA HIS 12 3.680 -5.290 -2.904 75 HB2 HIS 12 2HB HIS 12 1.043 -4.037 -3.557 76 HB3 HIS 12 1HB HIS 12 2.247 -4.135 -4.847 77 HD1 HIS 12 1HD HIS 12 2.320 -6.304 -6.070 78 HD2 HIS 12 2HD HIS 12 0.650 -6.747 -2.277 79 HE1 HIS 12 1HE HIS 12 1.578 -8.719 -5.891 80 H SER 13 H SER 13 2.367 -1.981 -2.523 81 HA SER 13 HA SER 13 4.612 -0.797 -4.005 82 HB2 SER 13 2HB SER 13 2.767 0.807 -2.298 83 HB3 SER 13 1HB SER 13 3.279 1.083 -3.963 84 HG SER 13 HG SER 13 1.025 0.346 -3.556 85 H ARG 14 H ARG 14 5.592 1.256 -2.733 86 HA ARG 14 HA ARG 14 6.233 0.510 0.085 87 HB2 ARG 14 2HB ARG 14 8.607 0.607 -0.396 88 HB3 ARG 14 1HB ARG 14 7.869 -0.486 -1.568 89 HG2 ARG 14 2HG ARG 14 7.628 1.945 -2.831 90 HG3 ARG 14 1HG ARG 14 9.173 2.120 -1.997 91 HD2 ARG 14 2HD ARG 14 9.499 -0.380 -2.978 92 HD3 ARG 14 1HD ARG 14 8.431 0.291 -4.227 93 HE ARG 14 HE ARG 14 10.300 2.301 -3.762 94 HH11 ARG 14 1HH2 ARG 14 10.358 -1.042 -4.633 95 HH12 ARG 14 2HH2 ARG 14 11.817 -0.910 -5.554 96 HH21 ARG 14 1HH1 ARG 14 12.207 2.483 -4.963 97 HH22 ARG 14 2HH1 ARG 14 12.863 1.081 -5.742 98 H CYS 15 H CYS 15 4.867 2.787 -1.618 99 HA CYS 15 HA CYS 15 6.516 5.103 -0.773 100 HB2 CYS 15 2HB CYS 15 4.959 6.326 -2.204 101 HB3 CYS 15 1HB CYS 15 5.510 4.886 -3.055 102 H CYS 16 H CYS 16 3.952 3.208 0.427 103 HA CYS 16 HA CYS 16 2.470 5.321 1.795 104 HB2 CYS 16 2HB CYS 16 1.337 3.299 1.200 105 HB3 CYS 16 1HB CYS 16 2.598 2.298 1.928 106 HN1 NH2 17 H2 NH2 17 5.000 5.660 4.349 107 HN2 NH2 17 H1 NH2 17 4.412 6.362 2.920 Start of MODEL 8 1 H1 CYS 1 H CYS 1 0.414 1.430 -4.817 2 HA CYS 1 HA CYS 1 -0.508 3.899 -5.757 3 HB2 CYS 1 2HB CYS 1 -2.773 4.061 -4.993 4 HB3 CYS 1 1HB CYS 1 -2.664 2.513 -5.834 5 H CYS 2 H CYS 2 -0.408 5.553 -4.098 6 HA CYS 2 HA CYS 2 1.227 4.828 -1.795 7 HB2 CYS 2 2HB CYS 2 -0.148 7.412 -2.613 8 HB3 CYS 2 1HB CYS 2 1.147 7.269 -1.420 9 H ASN 3 H ASN 3 -2.168 5.246 -2.415 10 HA ASN 3 HA ASN 3 -3.293 6.058 -0.011 11 HB2 ASN 3 2HB ASN 3 -4.227 5.092 -2.299 12 HB3 ASN 3 1HB ASN 3 -4.318 3.588 -1.376 13 HD21 ASN 3 1HD2 ASN 3 -6.386 3.338 -0.539 14 HD22 ASN 3 2HD2 ASN 3 -7.346 4.588 0.092 15 H CYS 4 H CYS 4 -2.335 5.442 1.933 16 HA CYS 4 HA CYS 4 -1.247 2.861 2.520 17 HB2 CYS 4 2HB CYS 4 -2.315 5.171 4.157 18 HB3 CYS 4 1HB CYS 4 -1.571 3.755 4.909 19 H SER 5 H SER 5 -4.490 3.852 2.146 20 HA SER 5 HA SER 5 -5.744 2.125 4.110 21 HB2 SER 5 2HB SER 5 -6.963 3.105 1.532 22 HB3 SER 5 1HB SER 5 -7.736 2.898 3.100 23 HG SER 5 HG SER 5 -6.085 4.560 3.771 24 H SER 6 H SER 6 -4.595 1.695 0.807 25 HA SER 6 HA SER 6 -6.041 -0.824 0.400 26 HB2 SER 6 2HB SER 6 -4.132 0.947 -1.048 27 HB3 SER 6 1HB SER 6 -4.188 -0.744 -1.546 28 HG SER 6 HG SER 6 -5.961 -0.250 -2.544 29 H LYS 7 H LYS 7 -5.372 -2.498 1.716 30 HA LYS 7 HA LYS 7 -2.859 -2.874 2.933 31 HB2 LYS 7 2HB LYS 7 -4.856 -4.138 3.513 32 HB3 LYS 7 1HB LYS 7 -4.924 -4.844 1.898 33 HG2 LYS 7 2HG LYS 7 -2.412 -5.202 3.480 34 HG3 LYS 7 1HG LYS 7 -3.819 -6.166 3.928 35 HD2 LYS 7 2HD LYS 7 -3.961 -6.618 1.332 36 HD3 LYS 7 1HD LYS 7 -2.252 -6.181 1.369 37 HE2 LYS 7 2HE LYS 7 -2.178 -8.509 1.740 38 HE3 LYS 7 1HE LYS 7 -2.164 -7.874 3.399 39 HZ1 LYS 7 3HZ LYS 7 -4.295 -8.474 3.753 40 HZ2 LYS 7 1HZ LYS 7 -3.982 -9.613 2.537 41 HZ3 LYS 7 2HZ LYS 7 -4.776 -8.161 2.154 42 H TRP 8 H TRP 8 -3.996 -3.987 -0.261 43 HA TRP 8 HA TRP 8 -1.720 -5.510 -1.016 44 HB2 TRP 8 2HB TRP 8 -3.796 -5.553 -2.253 45 HB3 TRP 8 1HB TRP 8 -3.709 -3.816 -2.560 46 HD1 TRP 8 HD TRP 8 -2.085 -7.129 -3.571 47 HE1 TRP 8 1HE TRP 8 -0.814 -6.782 -5.787 48 HE3 TRP 8 3HE TRP 8 -2.556 -2.070 -4.077 49 HZ2 TRP 8 2HZ TRP 8 -0.095 -4.643 -7.543 50 HZ3 TRP 8 3HZ TRP 8 -1.570 -0.904 -6.029 51 HH2 TRP 8 HH TRP 8 -0.341 -2.184 -7.761 52 H CYS 9 H CYS 9 -2.450 -2.055 -1.611 53 HA CYS 9 HA CYS 9 -0.073 -1.350 -2.971 54 HB2 CYS 9 2HB CYS 9 -2.097 0.008 -1.237 55 HB3 CYS 9 1HB CYS 9 -0.662 0.914 -1.712 56 H ARG 10 H ARG 10 -0.767 -1.292 0.541 57 HA ARG 10 HA ARG 10 1.810 -0.359 1.367 58 HB2 ARG 10 2HB ARG 10 -0.467 -1.909 2.606 59 HB3 ARG 10 1HB ARG 10 0.974 -1.511 3.536 60 HG2 ARG 10 2HG ARG 10 0.584 0.917 2.722 61 HG3 ARG 10 1HG ARG 10 -1.039 0.363 2.308 62 HD2 ARG 10 2HD ARG 10 0.251 0.237 5.056 63 HD3 ARG 10 1HD ARG 10 -1.108 1.271 4.572 64 HE ARG 10 HE ARG 10 -1.850 -1.354 3.889 65 HH11 ARG 10 1HH2 ARG 10 -0.984 0.448 6.707 66 HH12 ARG 10 2HH2 ARG 10 -1.956 -0.508 7.774 67 HH21 ARG 10 1HH1 ARG 10 -3.119 -2.607 5.272 68 HH22 ARG 10 2HH1 ARG 10 -3.163 -2.234 6.963 69 H ASP 11 H ASP 11 0.542 -3.557 0.593 70 HA ASP 11 HA ASP 11 2.894 -4.965 1.658 71 HB2 ASP 11 2HB ASP 11 0.263 -5.564 0.406 72 HB3 ASP 11 1HB ASP 11 1.524 -6.779 0.191 73 H HIS 12 H HIS 12 1.445 -4.601 -1.607 74 HA HIS 12 HA HIS 12 3.812 -5.625 -2.949 75 HB2 HIS 12 2HB HIS 12 1.223 -4.281 -3.717 76 HB3 HIS 12 1HB HIS 12 2.460 -4.604 -4.938 77 HD1 HIS 12 1HD HIS 12 2.884 -7.056 -5.592 78 HD2 HIS 12 2HD HIS 12 0.034 -6.633 -2.579 79 HE1 HIS 12 1HE HIS 12 1.781 -9.320 -5.326 80 H SER 13 H SER 13 2.330 -2.356 -2.797 81 HA SER 13 HA SER 13 4.803 -1.157 -3.893 82 HB2 SER 13 2HB SER 13 2.493 0.444 -2.887 83 HB3 SER 13 1HB SER 13 3.418 0.625 -4.379 84 HG SER 13 HG SER 13 1.789 -0.383 -5.244 85 H ARG 14 H ARG 14 5.490 0.968 -2.680 86 HA ARG 14 HA ARG 14 5.394 0.531 0.284 87 HB2 ARG 14 2HB ARG 14 7.706 0.796 -1.618 88 HB3 ARG 14 1HB ARG 14 7.891 1.338 0.050 89 HG2 ARG 14 2HG ARG 14 6.615 -1.309 -0.255 90 HG3 ARG 14 1HG ARG 14 8.301 -1.235 -0.771 91 HD2 ARG 14 2HD ARG 14 7.693 0.118 1.806 92 HD3 ARG 14 1HD ARG 14 7.592 -1.654 1.812 93 HE ARG 14 HE ARG 14 10.029 -0.100 1.462 94 HH11 ARG 14 1HH2 ARG 14 8.336 -3.005 0.669 95 HH12 ARG 14 2HH2 ARG 14 9.778 -3.917 0.377 96 HH21 ARG 14 1HH1 ARG 14 11.914 -1.280 1.083 97 HH22 ARG 14 2HH1 ARG 14 11.801 -2.943 0.610 98 H CYS 15 H CYS 15 4.836 2.652 -2.256 99 HA CYS 15 HA CYS 15 5.837 5.153 -1.554 100 HB2 CYS 15 2HB CYS 15 4.361 4.561 -3.487 101 HB3 CYS 15 1HB CYS 15 2.992 4.481 -2.377 102 H CYS 16 H CYS 16 3.141 3.395 -0.046 103 HA CYS 16 HA CYS 16 2.086 5.398 1.629 104 HB2 CYS 16 2HB CYS 16 1.075 3.219 1.382 105 HB3 CYS 16 1HB CYS 16 2.525 2.422 2.003 106 HN1 NH2 17 H2 NH2 17 5.697 4.505 3.294 107 HN2 NH2 17 H1 NH2 17 5.231 3.871 1.789 Start of MODEL 9 1 H1 CYS 1 H CYS 1 0.128 1.155 -4.879 2 HA CYS 1 HA CYS 1 -0.644 3.553 -6.168 3 HB2 CYS 1 2HB CYS 1 -2.721 4.107 -5.062 4 HB3 CYS 1 1HB CYS 1 -2.907 2.486 -5.737 5 H CYS 2 H CYS 2 -1.085 5.318 -4.171 6 HA CYS 2 HA CYS 2 1.229 4.866 -2.327 7 HB2 CYS 2 2HB CYS 2 -0.045 7.186 -3.723 8 HB3 CYS 2 1HB CYS 2 0.762 7.497 -2.182 9 H ASN 3 H ASN 3 -2.207 5.287 -2.441 10 HA ASN 3 HA ASN 3 -2.762 6.437 0.091 11 HB2 ASN 3 2HB ASN 3 -4.101 5.161 -2.066 12 HB3 ASN 3 1HB ASN 3 -4.624 4.344 -0.589 13 HD21 ASN 3 1HD2 ASN 3 -6.429 5.326 0.315 14 HD22 ASN 3 2HD2 ASN 3 -6.777 6.987 0.251 15 H CYS 4 H CYS 4 -2.531 5.647 2.144 16 HA CYS 4 HA CYS 4 -1.429 2.931 2.526 17 HB2 CYS 4 2HB CYS 4 -1.921 5.380 4.236 18 HB3 CYS 4 1HB CYS 4 -1.335 3.863 4.928 19 H SER 5 H SER 5 -4.130 2.887 1.618 20 HA SER 5 HA SER 5 -5.619 2.095 4.099 21 HB2 SER 5 2HB SER 5 -7.541 2.959 3.091 22 HB3 SER 5 1HB SER 5 -6.310 4.046 2.455 23 HG SER 5 HG SER 5 -7.828 3.027 0.908 24 H SER 6 H SER 6 -5.110 1.277 0.657 25 HA SER 6 HA SER 6 -6.440 -1.311 0.894 26 HB2 SER 6 2HB SER 6 -5.419 0.444 -1.110 27 HB3 SER 6 1HB SER 6 -4.663 -1.132 -1.341 28 HG SER 6 HG SER 6 -6.640 -1.069 -2.422 29 H LYS 7 H LYS 7 -5.487 -2.941 2.018 30 HA LYS 7 HA LYS 7 -2.876 -3.145 2.979 31 HB2 LYS 7 2HB LYS 7 -5.091 -5.006 2.263 32 HB3 LYS 7 1HB LYS 7 -3.513 -5.740 2.546 33 HG2 LYS 7 2HG LYS 7 -3.591 -5.325 4.774 34 HG3 LYS 7 1HG LYS 7 -4.232 -3.700 4.535 35 HD2 LYS 7 2HD LYS 7 -6.472 -4.695 4.055 36 HD3 LYS 7 1HD LYS 7 -5.811 -6.287 4.428 37 HE2 LYS 7 2HE LYS 7 -5.070 -5.165 6.688 38 HE3 LYS 7 1HE LYS 7 -6.327 -3.976 6.288 39 HZ1 LYS 7 3HZ LYS 7 -7.722 -5.495 7.139 40 HZ2 LYS 7 1HZ LYS 7 -6.599 -6.759 7.020 41 HZ3 LYS 7 2HZ LYS 7 -7.518 -6.310 5.663 42 H TRP 8 H TRP 8 -4.108 -4.354 -0.162 43 HA TRP 8 HA TRP 8 -1.800 -5.611 -1.143 44 HB2 TRP 8 2HB TRP 8 -3.939 -5.615 -2.300 45 HB3 TRP 8 1HB TRP 8 -3.870 -3.862 -2.512 46 HD1 TRP 8 HD TRP 8 -2.343 -7.114 -3.801 47 HE1 TRP 8 1HE TRP 8 -1.092 -6.631 -6.003 48 HE3 TRP 8 3HE TRP 8 -2.636 -2.015 -3.883 49 HZ2 TRP 8 2HZ TRP 8 -0.319 -4.381 -7.590 50 HZ3 TRP 8 3HZ TRP 8 -1.635 -0.728 -5.750 51 HH2 TRP 8 HH TRP 8 -0.479 -1.904 -7.602 52 H CYS 9 H CYS 9 -2.706 -2.180 -1.688 53 HA CYS 9 HA CYS 9 -0.372 -1.292 -2.960 54 HB2 CYS 9 2HB CYS 9 -2.442 -0.123 -1.155 55 HB3 CYS 9 1HB CYS 9 -1.027 0.862 -1.516 56 H ARG 10 H ARG 10 -1.017 -1.348 0.563 57 HA ARG 10 HA ARG 10 1.576 -0.401 1.338 58 HB2 ARG 10 2HB ARG 10 -0.577 -2.024 2.725 59 HB3 ARG 10 1HB ARG 10 0.783 -1.281 3.556 60 HG2 ARG 10 2HG ARG 10 -0.124 0.799 3.436 61 HG3 ARG 10 1HG ARG 10 -0.688 0.552 1.781 62 HD2 ARG 10 2HD ARG 10 -2.564 0.796 3.463 63 HD3 ARG 10 1HD ARG 10 -2.601 -0.749 2.588 64 HE ARG 10 HE ARG 10 -1.961 -1.856 4.585 65 HH11 ARG 10 1HH2 ARG 10 -1.529 1.568 4.796 66 HH12 ARG 10 2HH2 ARG 10 -1.158 1.543 6.486 67 HH21 ARG 10 1HH1 ARG 10 -1.460 -1.895 6.783 68 HH22 ARG 10 2HH1 ARG 10 -1.113 -0.412 7.608 69 H ASP 11 H ASP 11 0.351 -3.563 0.457 70 HA ASP 11 HA ASP 11 2.795 -4.895 1.523 71 HB2 ASP 11 2HB ASP 11 0.085 -5.524 1.430 72 HB3 ASP 11 1HB ASP 11 0.789 -6.533 0.166 73 H HIS 12 H HIS 12 1.681 -3.518 -1.370 74 HA HIS 12 HA HIS 12 3.544 -5.257 -2.962 75 HB2 HIS 12 2HB HIS 12 0.802 -4.168 -3.436 76 HB3 HIS 12 1HB HIS 12 1.878 -4.298 -4.830 77 HD1 HIS 12 1HD HIS 12 2.034 -6.562 -5.886 78 HD2 HIS 12 2HD HIS 12 0.590 -6.779 -1.981 79 HE1 HIS 12 1HE HIS 12 1.412 -8.984 -5.485 80 H SER 13 H SER 13 3.237 -2.251 -1.619 81 HA SER 13 HA SER 13 4.999 -1.041 -3.707 82 HB2 SER 13 2HB SER 13 2.696 0.365 -2.326 83 HB3 SER 13 1HB SER 13 3.667 0.973 -3.666 84 HG SER 13 HG SER 13 2.789 -0.606 -4.980 85 H ARG 14 H ARG 14 5.917 1.116 -2.730 86 HA ARG 14 HA ARG 14 6.465 0.738 0.197 87 HB2 ARG 14 2HB ARG 14 8.268 1.142 -2.179 88 HB3 ARG 14 1HB ARG 14 8.791 1.679 -0.583 89 HG2 ARG 14 2HG ARG 14 7.672 -1.085 -0.879 90 HG3 ARG 14 1HG ARG 14 9.331 -0.778 -1.398 91 HD2 ARG 14 2HD ARG 14 8.489 0.270 1.273 92 HD3 ARG 14 1HD ARG 14 8.819 -1.465 1.123 93 HE ARG 14 HE ARG 14 10.997 -0.613 -0.085 94 HH11 ARG 14 1HH2 ARG 14 9.398 0.885 2.614 95 HH12 ARG 14 2HH2 ARG 14 10.835 1.661 3.177 96 HH21 ARG 14 1HH1 ARG 14 12.852 0.393 0.670 97 HH22 ARG 14 2HH1 ARG 14 12.779 1.382 2.091 98 H CYS 15 H CYS 15 4.973 2.686 -1.927 99 HA CYS 15 HA CYS 15 6.090 5.296 -1.267 100 HB2 CYS 15 2HB CYS 15 4.952 4.938 -3.359 101 HB3 CYS 15 1HB CYS 15 3.529 4.295 -2.539 102 H CYS 16 H CYS 16 3.443 3.283 -0.038 103 HA CYS 16 HA CYS 16 1.939 5.048 1.485 104 HB2 CYS 16 2HB CYS 16 1.514 2.654 1.307 105 HB3 CYS 16 1HB CYS 16 3.007 2.292 2.180 106 HN1 NH2 17 H2 NH2 17 4.970 4.436 4.201 107 HN2 NH2 17 H1 NH2 17 4.378 3.136 3.284 Start of MODEL 10 1 H1 CYS 1 H CYS 1 0.748 1.603 -6.679 2 HA CYS 1 HA CYS 1 -1.504 3.502 -6.337 3 HB2 CYS 1 2HB CYS 1 -2.607 1.352 -6.437 4 HB3 CYS 1 1HB CYS 1 -1.432 0.645 -5.324 5 H CYS 2 H CYS 2 -1.516 4.445 -4.198 6 HA CYS 2 HA CYS 2 0.833 3.763 -2.466 7 HB2 CYS 2 2HB CYS 2 0.151 6.203 -3.978 8 HB3 CYS 2 1HB CYS 2 0.672 6.482 -2.316 9 H ASN 3 H ASN 3 -2.476 4.248 -2.656 10 HA ASN 3 HA ASN 3 -3.162 5.775 -0.376 11 HB2 ASN 3 2HB ASN 3 -4.371 4.068 -2.284 12 HB3 ASN 3 1HB ASN 3 -4.869 3.466 -0.700 13 HD21 ASN 3 1HD2 ASN 3 -5.797 5.169 0.826 14 HD22 ASN 3 2HD2 ASN 3 -6.656 6.468 0.152 15 H CYS 4 H CYS 4 -2.708 5.425 1.770 16 HA CYS 4 HA CYS 4 -1.493 2.938 2.699 17 HB2 CYS 4 2HB CYS 4 -2.245 5.624 3.765 18 HB3 CYS 4 1HB CYS 4 -2.021 4.328 4.942 19 H SER 5 H SER 5 -4.649 3.635 1.983 20 HA SER 5 HA SER 5 -5.926 2.426 4.339 21 HB2 SER 5 2HB SER 5 -7.449 3.848 3.429 22 HB3 SER 5 1HB SER 5 -6.634 3.843 1.867 23 HG SER 5 HG SER 5 -8.315 2.687 1.322 24 H SER 6 H SER 6 -5.097 1.456 1.018 25 HA SER 6 HA SER 6 -6.311 -1.218 1.409 26 HB2 SER 6 2HB SER 6 -5.590 0.543 -0.749 27 HB3 SER 6 1HB SER 6 -4.799 -1.014 -0.992 28 HG SER 6 HG SER 6 -6.681 -1.884 -1.361 29 H LYS 7 H LYS 7 -5.107 -2.759 2.414 30 HA LYS 7 HA LYS 7 -2.371 -2.596 3.105 31 HB2 LYS 7 2HB LYS 7 -4.268 -4.915 2.639 32 HB3 LYS 7 1HB LYS 7 -2.674 -5.113 3.369 33 HG2 LYS 7 2HG LYS 7 -3.340 -3.371 5.077 34 HG3 LYS 7 1HG LYS 7 -4.976 -3.452 4.422 35 HD2 LYS 7 2HD LYS 7 -5.130 -5.817 4.965 36 HD3 LYS 7 1HD LYS 7 -3.446 -5.839 5.492 37 HE2 LYS 7 2HE LYS 7 -5.363 -3.900 6.770 38 HE3 LYS 7 1HE LYS 7 -5.325 -5.592 7.310 39 HZ1 LYS 7 3HZ LYS 7 -2.860 -5.363 7.434 40 HZ2 LYS 7 1HZ LYS 7 -3.698 -4.418 8.566 41 HZ3 LYS 7 2HZ LYS 7 -3.044 -3.694 7.174 42 H TRP 8 H TRP 8 -3.915 -4.003 0.217 43 HA TRP 8 HA TRP 8 -1.657 -5.269 -0.944 44 HB2 TRP 8 2HB TRP 8 -3.895 -5.545 -1.810 45 HB3 TRP 8 1HB TRP 8 -4.051 -3.809 -2.103 46 HD1 TRP 8 HD TRP 8 -2.043 -6.859 -3.341 47 HE1 TRP 8 1HE TRP 8 -1.314 -6.415 -5.774 48 HE3 TRP 8 3HE TRP 8 -3.691 -2.056 -3.896 49 HZ2 TRP 8 2HZ TRP 8 -1.418 -4.303 -7.701 50 HZ3 TRP 8 3HZ TRP 8 -3.365 -0.856 -6.039 51 HH2 TRP 8 HH TRP 8 -2.232 -1.970 -7.941 52 H CYS 9 H CYS 9 -2.866 -1.933 -1.440 53 HA CYS 9 HA CYS 9 -0.869 -0.963 -3.160 54 HB2 CYS 9 2HB CYS 9 -2.475 0.264 -0.920 55 HB3 CYS 9 1HB CYS 9 -1.446 1.237 -1.965 56 H ARG 10 H ARG 10 -0.900 -0.952 0.413 57 HA ARG 10 HA ARG 10 1.726 0.170 0.741 58 HB2 ARG 10 2HB ARG 10 -0.155 -1.485 2.442 59 HB3 ARG 10 1HB ARG 10 1.344 -0.802 3.067 60 HG2 ARG 10 2HG ARG 10 0.324 1.404 1.906 61 HG3 ARG 10 1HG ARG 10 -1.179 0.564 2.293 62 HD2 ARG 10 2HD ARG 10 1.031 1.340 4.224 63 HD3 ARG 10 1HD ARG 10 -0.651 1.910 4.221 64 HE ARG 10 HE ARG 10 -0.955 -0.814 4.363 65 HH11 ARG 10 1HH2 ARG 10 0.950 1.494 6.089 66 HH12 ARG 10 2HH2 ARG 10 0.942 0.587 7.564 67 HH21 ARG 10 1HH1 ARG 10 -0.971 -2.002 6.280 68 HH22 ARG 10 2HH1 ARG 10 -0.142 -1.389 7.672 69 H ASP 11 H ASP 11 0.508 -3.198 0.874 70 HA ASP 11 HA ASP 11 3.007 -4.456 1.442 71 HB2 ASP 11 2HB ASP 11 0.345 -5.198 0.295 72 HB3 ASP 11 1HB ASP 11 1.662 -6.362 0.137 73 H HIS 12 H HIS 12 1.305 -4.295 -1.716 74 HA HIS 12 HA HIS 12 3.522 -5.229 -3.260 75 HB2 HIS 12 2HB HIS 12 0.951 -3.752 -3.739 76 HB3 HIS 12 1HB HIS 12 2.096 -3.934 -5.072 77 HD1 HIS 12 1HD HIS 12 1.267 -5.840 -6.459 78 HD2 HIS 12 2HD HIS 12 0.995 -6.676 -2.383 79 HE1 HIS 12 1HE HIS 12 0.486 -8.241 -6.271 80 H SER 13 H SER 13 2.393 -1.912 -2.529 81 HA SER 13 HA SER 13 4.719 -0.761 -3.950 82 HB2 SER 13 2HB SER 13 2.744 0.772 -2.285 83 HB3 SER 13 1HB SER 13 3.509 1.231 -3.808 84 HG SER 13 HG SER 13 2.103 0.008 -4.896 85 H ARG 14 H ARG 14 5.573 1.297 -2.494 86 HA ARG 14 HA ARG 14 6.133 0.345 0.277 87 HB2 ARG 14 2HB ARG 14 8.482 1.439 -1.123 88 HB3 ARG 14 1HB ARG 14 8.353 0.013 -0.107 89 HG2 ARG 14 2HG ARG 14 8.936 -0.781 -2.287 90 HG3 ARG 14 1HG ARG 14 7.230 -1.154 -2.071 91 HD2 ARG 14 2HD ARG 14 8.229 0.105 -4.286 92 HD3 ARG 14 1HD ARG 14 6.569 0.327 -3.714 93 HE ARG 14 HE ARG 14 7.174 2.482 -2.919 94 HH11 ARG 14 1HH2 ARG 14 9.929 0.553 -3.707 95 HH12 ARG 14 2HH2 ARG 14 11.051 1.860 -3.545 96 HH21 ARG 14 1HH1 ARG 14 8.628 4.190 -2.699 97 HH22 ARG 14 2HH1 ARG 14 10.316 3.918 -2.979 98 H CYS 15 H CYS 15 5.037 2.803 -1.603 99 HA CYS 15 HA CYS 15 6.495 5.059 -0.473 100 HB2 CYS 15 2HB CYS 15 4.698 6.322 -1.654 101 HB3 CYS 15 1HB CYS 15 5.448 5.106 -2.686 102 H CYS 16 H CYS 16 4.008 3.013 0.683 103 HA CYS 16 HA CYS 16 2.863 5.093 2.478 104 HB2 CYS 16 2HB CYS 16 2.047 2.610 1.229 105 HB3 CYS 16 1HB CYS 16 1.763 2.541 2.972 106 HN1 NH2 17 H2 NH2 17 5.611 2.763 4.234 107 HN2 NH2 17 H1 NH2 17 5.512 3.013 2.558 Start of MODEL 11 1 H1 CYS 1 H CYS 1 0.956 1.579 -6.239 2 HA CYS 1 HA CYS 1 -1.002 3.792 -6.524 3 HB2 CYS 1 2HB CYS 1 -2.332 2.614 -4.627 4 HB3 CYS 1 1HB CYS 1 -2.507 1.989 -6.268 5 H CYS 2 H CYS 2 -1.336 4.854 -4.297 6 HA CYS 2 HA CYS 2 1.100 4.534 -2.577 7 HB2 CYS 2 2HB CYS 2 0.135 6.767 -4.228 8 HB3 CYS 2 1HB CYS 2 0.529 7.234 -2.570 9 H ASN 3 H ASN 3 -2.330 5.212 -2.788 10 HA ASN 3 HA ASN 3 -2.874 6.459 -0.335 11 HB2 ASN 3 2HB ASN 3 -5.057 5.148 -0.541 12 HB3 ASN 3 1HB ASN 3 -4.587 6.078 -1.967 13 HD21 ASN 3 1HD2 ASN 3 -4.817 2.790 -0.646 14 HD22 ASN 3 2HD2 ASN 3 -4.624 1.995 -2.132 15 H CYS 4 H CYS 4 -2.362 5.855 1.716 16 HA CYS 4 HA CYS 4 -1.431 3.156 2.350 17 HB2 CYS 4 2HB CYS 4 -1.747 5.815 3.681 18 HB3 CYS 4 1HB CYS 4 -1.621 4.396 4.725 19 H SER 5 H SER 5 -3.972 2.747 1.439 20 HA SER 5 HA SER 5 -5.582 2.340 3.939 21 HB2 SER 5 2HB SER 5 -7.031 3.693 2.825 22 HB3 SER 5 1HB SER 5 -6.141 3.524 1.314 23 HG SER 5 HG SER 5 -8.429 2.451 1.899 24 H SER 6 H SER 6 -5.318 1.123 0.587 25 HA SER 6 HA SER 6 -6.390 -1.485 1.222 26 HB2 SER 6 2HB SER 6 -5.224 -0.003 -1.044 27 HB3 SER 6 1HB SER 6 -4.983 -1.748 -1.117 28 HG SER 6 HG SER 6 -6.959 -1.240 -2.053 29 H LYS 7 H LYS 7 -5.241 -2.757 2.648 30 HA LYS 7 HA LYS 7 -2.563 -2.771 3.342 31 HB2 LYS 7 2HB LYS 7 -4.714 -4.306 3.876 32 HB3 LYS 7 1HB LYS 7 -3.833 -5.420 2.828 33 HG2 LYS 7 2HG LYS 7 -1.857 -5.265 4.236 34 HG3 LYS 7 1HG LYS 7 -2.624 -4.030 5.235 35 HD2 LYS 7 2HD LYS 7 -4.139 -5.555 6.184 36 HD3 LYS 7 1HD LYS 7 -3.923 -6.723 4.880 37 HE2 LYS 7 2HE LYS 7 -1.476 -6.917 5.683 38 HE3 LYS 7 1HE LYS 7 -2.031 -6.098 7.157 39 HZ1 LYS 7 3HZ LYS 7 -2.384 -8.364 7.570 40 HZ2 LYS 7 1HZ LYS 7 -2.986 -8.655 6.011 41 HZ3 LYS 7 2HZ LYS 7 -3.915 -7.776 7.128 42 H TRP 8 H TRP 8 -4.006 -4.546 0.594 43 HA TRP 8 HA TRP 8 -1.742 -5.819 -0.446 44 HB2 TRP 8 2HB TRP 8 -3.895 -6.205 -1.390 45 HB3 TRP 8 1HB TRP 8 -4.157 -4.483 -1.685 46 HD1 TRP 8 HD TRP 8 -1.877 -7.359 -2.882 47 HE1 TRP 8 1HE TRP 8 -1.206 -6.892 -5.326 48 HE3 TRP 8 3HE TRP 8 -4.044 -2.777 -3.535 49 HZ2 TRP 8 2HZ TRP 8 -1.544 -4.849 -7.298 50 HZ3 TRP 8 3HZ TRP 8 -3.855 -1.596 -5.707 51 HH2 TRP 8 HH TRP 8 -2.608 -2.626 -7.586 52 H CYS 9 H CYS 9 -2.941 -2.578 -1.411 53 HA CYS 9 HA CYS 9 -0.765 -1.805 -3.038 54 HB2 CYS 9 2HB CYS 9 -2.913 -0.526 -1.443 55 HB3 CYS 9 1HB CYS 9 -1.574 0.523 -1.891 56 H ARG 10 H ARG 10 -1.273 -1.187 0.442 57 HA ARG 10 HA ARG 10 1.157 0.161 0.953 58 HB2 ARG 10 2HB ARG 10 -0.540 -1.669 2.679 59 HB3 ARG 10 1HB ARG 10 0.623 -0.494 3.287 60 HG2 ARG 10 2HG ARG 10 -0.679 1.328 2.674 61 HG3 ARG 10 1HG ARG 10 -1.500 0.436 1.392 62 HD2 ARG 10 2HD ARG 10 -2.943 0.904 3.436 63 HD3 ARG 10 1HD ARG 10 -2.803 -0.819 3.024 64 HE ARG 10 HE ARG 10 -0.724 0.162 4.852 65 HH11 ARG 10 1HH2 ARG 10 -3.866 -1.231 4.475 66 HH12 ARG 10 2HH2 ARG 10 -3.852 -1.993 6.029 67 HH21 ARG 10 1HH1 ARG 10 -0.701 -0.827 6.880 68 HH22 ARG 10 2HH1 ARG 10 -2.067 -1.761 7.390 69 H ASP 11 H ASP 11 0.454 -3.287 0.641 70 HA ASP 11 HA ASP 11 3.189 -3.993 1.590 71 HB2 ASP 11 2HB ASP 11 0.619 -5.451 0.992 72 HB3 ASP 11 1HB ASP 11 2.130 -6.340 1.192 73 H HIS 12 H HIS 12 1.604 -3.273 -1.332 74 HA HIS 12 HA HIS 12 3.510 -4.966 -2.909 75 HB2 HIS 12 2HB HIS 12 0.734 -3.912 -3.277 76 HB3 HIS 12 1HB HIS 12 1.726 -4.138 -4.723 77 HD1 HIS 12 1HD HIS 12 2.352 -6.555 -5.384 78 HD2 HIS 12 2HD HIS 12 0.090 -6.334 -1.888 79 HE1 HIS 12 1HE HIS 12 1.629 -8.921 -4.847 80 H SER 13 H SER 13 2.914 -1.781 -1.881 81 HA SER 13 HA SER 13 4.491 -0.657 -4.174 82 HB2 SER 13 2HB SER 13 3.241 1.339 -3.882 83 HB3 SER 13 1HB SER 13 2.050 0.059 -3.655 84 HG SER 13 HG SER 13 2.575 0.248 -1.360 85 H ARG 14 H ARG 14 5.336 1.687 -3.085 86 HA ARG 14 HA ARG 14 6.890 0.877 -0.649 87 HB2 ARG 14 2HB ARG 14 7.640 2.205 -3.243 88 HB3 ARG 14 1HB ARG 14 8.600 2.511 -1.794 89 HG2 ARG 14 2HG ARG 14 7.938 -0.249 -2.849 90 HG3 ARG 14 1HG ARG 14 9.461 0.590 -3.150 91 HD2 ARG 14 2HD ARG 14 10.254 -0.003 -1.109 92 HD3 ARG 14 1HD ARG 14 8.796 0.626 -0.315 93 HE ARG 14 HE ARG 14 8.399 -1.906 -1.748 94 HH11 ARG 14 1HH2 ARG 14 9.226 -0.312 1.208 95 HH12 ARG 14 2HH2 ARG 14 8.752 -1.644 2.206 96 HH21 ARG 14 1HH1 ARG 14 7.779 -3.645 -0.452 97 HH22 ARG 14 2HH1 ARG 14 7.931 -3.526 1.270 98 H CYS 15 H CYS 15 4.455 2.802 -1.644 99 HA CYS 15 HA CYS 15 5.262 5.404 -0.635 100 HB2 CYS 15 2HB CYS 15 3.141 4.216 -2.059 101 HB3 CYS 15 1HB CYS 15 2.413 4.879 -0.596 102 H CYS 16 H CYS 16 3.406 2.667 0.714 103 HA CYS 16 HA CYS 16 3.167 4.063 3.322 104 HB2 CYS 16 2HB CYS 16 1.536 2.423 1.856 105 HB3 CYS 16 1HB CYS 16 2.249 1.268 2.989 106 HN1 NH2 17 H2 NH2 17 6.294 1.640 3.263 107 HN2 NH2 17 H1 NH2 17 5.679 2.517 1.947 Start of MODEL 12 1 H1 CYS 1 H CYS 1 -0.575 0.686 -6.221 2 HA CYS 1 HA CYS 1 -1.063 3.061 -6.351 3 HB2 CYS 1 2HB CYS 1 -3.054 3.876 -5.318 4 HB3 CYS 1 1HB CYS 1 -3.466 2.255 -5.884 5 H CYS 2 H CYS 2 -1.448 4.686 -4.083 6 HA CYS 2 HA CYS 2 0.842 3.842 -2.337 7 HB2 CYS 2 2HB CYS 2 0.083 6.336 -3.762 8 HB3 CYS 2 1HB CYS 2 0.746 6.552 -2.140 9 H ASN 3 H ASN 3 -2.442 4.973 -2.480 10 HA ASN 3 HA ASN 3 -2.881 6.127 0.034 11 HB2 ASN 3 2HB ASN 3 -4.354 5.180 -2.118 12 HB3 ASN 3 1HB ASN 3 -4.906 4.161 -0.783 13 HD21 ASN 3 1HD2 ASN 3 -6.841 5.096 -0.083 14 HD22 ASN 3 2HD2 ASN 3 -7.045 6.743 0.270 15 H CYS 4 H CYS 4 -1.977 5.282 1.891 16 HA CYS 4 HA CYS 4 -1.330 2.615 2.483 17 HB2 CYS 4 2HB CYS 4 -2.234 4.949 4.189 18 HB3 CYS 4 1HB CYS 4 -1.571 3.461 4.875 19 H SER 5 H SER 5 -4.471 4.084 2.310 20 HA SER 5 HA SER 5 -5.986 2.520 4.114 21 HB2 SER 5 2HB SER 5 -6.497 4.506 2.410 22 HB3 SER 5 1HB SER 5 -7.034 3.175 1.387 23 HG SER 5 HG SER 5 -8.690 4.042 2.765 24 H SER 6 H SER 6 -4.840 1.744 0.838 25 HA SER 6 HA SER 6 -6.262 -0.839 0.832 26 HB2 SER 6 2HB SER 6 -5.417 0.969 -1.068 27 HB3 SER 6 1HB SER 6 -4.182 -0.287 -1.180 28 HG SER 6 HG SER 6 -6.000 -1.793 -1.266 29 H LYS 7 H LYS 7 -5.362 -2.635 1.715 30 HA LYS 7 HA LYS 7 -2.750 -2.703 2.894 31 HB2 LYS 7 2HB LYS 7 -4.955 -4.621 2.235 32 HB3 LYS 7 1HB LYS 7 -3.394 -5.287 2.716 33 HG2 LYS 7 2HG LYS 7 -3.472 -3.744 4.727 34 HG3 LYS 7 1HG LYS 7 -5.141 -3.379 4.288 35 HD2 LYS 7 2HD LYS 7 -5.760 -5.210 5.443 36 HD3 LYS 7 1HD LYS 7 -4.966 -6.180 4.201 37 HE2 LYS 7 2HE LYS 7 -2.787 -5.515 5.637 38 HE3 LYS 7 1HE LYS 7 -4.003 -5.454 6.928 39 HZ1 LYS 7 3HZ LYS 7 -4.840 -7.626 6.025 40 HZ2 LYS 7 1HZ LYS 7 -3.322 -7.698 6.778 41 HZ3 LYS 7 2HZ LYS 7 -3.428 -7.703 5.083 42 H TRP 8 H TRP 8 -4.004 -3.973 -0.208 43 HA TRP 8 HA TRP 8 -1.672 -5.337 -1.080 44 HB2 TRP 8 2HB TRP 8 -3.734 -5.554 -2.278 45 HB3 TRP 8 1HB TRP 8 -3.873 -3.806 -2.489 46 HD1 TRP 8 HD TRP 8 -1.656 -6.753 -3.618 47 HE1 TRP 8 1HE TRP 8 -0.631 -6.165 -5.909 48 HE3 TRP 8 3HE TRP 8 -3.344 -1.961 -4.135 49 HZ2 TRP 8 2HZ TRP 8 -0.540 -3.955 -7.721 50 HZ3 TRP 8 3HZ TRP 8 -2.773 -0.639 -6.152 51 HH2 TRP 8 HH TRP 8 -1.373 -1.627 -7.944 52 H CYS 9 H CYS 9 -2.667 -1.957 -1.708 53 HA CYS 9 HA CYS 9 -0.446 -1.054 -3.152 54 HB2 CYS 9 2HB CYS 9 -2.234 0.202 -1.074 55 HB3 CYS 9 1HB CYS 9 -1.049 1.151 -1.965 56 H ARG 10 H ARG 10 -0.857 -1.082 0.407 57 HA ARG 10 HA ARG 10 1.757 -0.116 1.050 58 HB2 ARG 10 2HB ARG 10 -0.372 -1.759 2.430 59 HB3 ARG 10 1HB ARG 10 1.112 -1.297 3.256 60 HG2 ARG 10 2HG ARG 10 0.512 1.109 2.369 61 HG3 ARG 10 1HG ARG 10 -1.117 0.444 2.262 62 HD2 ARG 10 2HD ARG 10 0.585 0.305 4.774 63 HD3 ARG 10 1HD ARG 10 -0.650 1.544 4.475 64 HE ARG 10 HE ARG 10 -1.996 -0.799 3.949 65 HH11 ARG 10 1HH2 ARG 10 -0.058 0.367 6.561 66 HH12 ARG 10 2HH2 ARG 10 -0.897 -0.554 7.762 67 HH21 ARG 10 1HH1 ARG 10 -3.095 -2.004 5.510 68 HH22 ARG 10 2HH1 ARG 10 -2.612 -1.895 7.170 69 H ASP 11 H ASP 11 0.444 -3.440 0.827 70 HA ASP 11 HA ASP 11 2.806 -4.849 1.549 71 HB2 ASP 11 2HB ASP 11 0.690 -5.962 1.429 72 HB3 ASP 11 1HB ASP 11 0.438 -5.448 -0.239 73 H HIS 12 H HIS 12 1.546 -4.410 -1.782 74 HA HIS 12 HA HIS 12 4.048 -5.131 -3.029 75 HB2 HIS 12 2HB HIS 12 1.504 -3.747 -3.922 76 HB3 HIS 12 1HB HIS 12 2.819 -4.124 -5.041 77 HD1 HIS 12 1HD HIS 12 2.781 -6.419 -6.028 78 HD2 HIS 12 2HD HIS 12 0.545 -6.218 -2.514 79 HE1 HIS 12 1HE HIS 12 1.681 -8.684 -5.747 80 H SER 13 H SER 13 2.378 -1.962 -3.240 81 HA SER 13 HA SER 13 4.740 -0.507 -3.963 82 HB2 SER 13 2HB SER 13 2.695 1.020 -2.538 83 HB3 SER 13 1HB SER 13 3.177 1.114 -4.232 84 HG SER 13 HG SER 13 0.956 0.341 -3.685 85 H ARG 14 H ARG 14 5.876 1.101 -2.581 86 HA ARG 14 HA ARG 14 5.824 0.372 0.331 87 HB2 ARG 14 2HB ARG 14 8.073 0.685 -1.652 88 HB3 ARG 14 1HB ARG 14 8.367 0.887 0.075 89 HG2 ARG 14 2HG ARG 14 7.042 -1.397 0.243 90 HG3 ARG 14 1HG ARG 14 7.557 -1.571 -1.435 91 HD2 ARG 14 2HD ARG 14 9.354 -2.555 -0.296 92 HD3 ARG 14 1HD ARG 14 9.927 -0.887 -0.442 93 HE ARG 14 HE ARG 14 8.755 -2.107 2.007 94 HH11 ARG 14 1HH2 ARG 14 10.181 0.618 0.376 95 HH12 ARG 14 2HH2 ARG 14 10.459 1.486 1.841 96 HH21 ARG 14 1HH1 ARG 14 9.124 -0.959 3.891 97 HH22 ARG 14 2HH1 ARG 14 9.860 0.607 3.817 98 H CYS 15 H CYS 15 5.116 2.794 -1.748 99 HA CYS 15 HA CYS 15 6.545 5.050 -0.643 100 HB2 CYS 15 2HB CYS 15 4.763 6.300 -1.873 101 HB3 CYS 15 1HB CYS 15 5.492 5.033 -2.858 102 H CYS 16 H CYS 16 3.990 3.105 0.552 103 HA CYS 16 HA CYS 16 2.641 5.155 2.136 104 HB2 CYS 16 2HB CYS 16 1.449 3.190 1.399 105 HB3 CYS 16 1HB CYS 16 2.672 2.121 2.094 106 HN1 NH2 17 H2 NH2 17 5.605 3.291 4.302 107 HN2 NH2 17 H1 NH2 17 5.213 2.733 2.748 Start of MODEL 13 1 H1 CYS 1 H CYS 1 0.258 1.707 -6.903 2 HA CYS 1 HA CYS 1 -0.689 4.106 -6.277 3 HB2 CYS 1 2HB CYS 1 -2.201 2.953 -4.555 4 HB3 CYS 1 1HB CYS 1 -2.117 2.184 -6.144 5 H CYS 2 H CYS 2 -1.188 5.225 -4.128 6 HA CYS 2 HA CYS 2 1.151 5.003 -2.257 7 HB2 CYS 2 2HB CYS 2 -0.062 7.219 -3.788 8 HB3 CYS 2 1HB CYS 2 0.276 7.602 -2.096 9 H ASN 3 H ASN 3 -2.275 5.039 -2.618 10 HA ASN 3 HA ASN 3 -3.173 6.113 -0.159 11 HB2 ASN 3 2HB ASN 3 -4.159 4.673 -2.383 12 HB3 ASN 3 1HB ASN 3 -4.654 3.759 -0.953 13 HD21 ASN 3 1HD2 ASN 3 -5.205 5.660 0.938 14 HD22 ASN 3 2HD2 ASN 3 -6.396 6.741 0.396 15 H CYS 4 H CYS 4 -2.924 5.415 1.926 16 HA CYS 4 HA CYS 4 -1.632 2.786 2.419 17 HB2 CYS 4 2HB CYS 4 -2.186 5.309 3.986 18 HB3 CYS 4 1HB CYS 4 -1.639 3.839 4.799 19 H SER 5 H SER 5 -4.540 3.102 1.611 20 HA SER 5 HA SER 5 -5.886 2.077 4.078 21 HB2 SER 5 2HB SER 5 -7.939 2.633 2.792 22 HB3 SER 5 1HB SER 5 -6.865 4.022 2.920 23 HG SER 5 HG SER 5 -6.900 2.207 0.736 24 H SER 6 H SER 6 -4.895 1.229 0.821 25 HA SER 6 HA SER 6 -6.441 -1.283 0.798 26 HB2 SER 6 2HB SER 6 -4.756 0.348 -1.019 27 HB3 SER 6 1HB SER 6 -4.744 -1.389 -1.323 28 HG SER 6 HG SER 6 -7.068 0.225 -1.031 29 H LYS 7 H LYS 7 -5.644 -2.887 2.110 30 HA LYS 7 HA LYS 7 -3.161 -3.194 3.287 31 HB2 LYS 7 2HB LYS 7 -5.131 -5.172 2.128 32 HB3 LYS 7 1HB LYS 7 -3.724 -5.705 3.048 33 HG2 LYS 7 2HG LYS 7 -4.950 -3.581 4.503 34 HG3 LYS 7 1HG LYS 7 -6.218 -4.718 4.047 35 HD2 LYS 7 2HD LYS 7 -3.756 -6.026 4.972 36 HD3 LYS 7 1HD LYS 7 -4.525 -5.022 6.202 37 HE2 LYS 7 2HE LYS 7 -6.567 -6.243 6.084 38 HE3 LYS 7 1HE LYS 7 -6.100 -7.019 4.557 39 HZ1 LYS 7 3HZ LYS 7 -4.712 -8.445 5.591 40 HZ2 LYS 7 1HZ LYS 7 -5.706 -8.153 6.933 41 HZ3 LYS 7 2HZ LYS 7 -4.236 -7.317 6.769 42 H TRP 8 H TRP 8 -4.078 -4.365 0.033 43 HA TRP 8 HA TRP 8 -1.624 -5.585 -0.682 44 HB2 TRP 8 2HB TRP 8 -3.686 -5.813 -1.959 45 HB3 TRP 8 1HB TRP 8 -3.708 -4.078 -2.296 46 HD1 TRP 8 HD TRP 8 -1.649 -7.234 -3.073 47 HE1 TRP 8 1HE TRP 8 -0.380 -6.854 -5.283 48 HE3 TRP 8 3HE TRP 8 -2.849 -2.348 -3.950 49 HZ2 TRP 8 2HZ TRP 8 0.069 -4.755 -7.172 50 HZ3 TRP 8 3HZ TRP 8 -1.986 -1.184 -5.960 51 HH2 TRP 8 HH TRP 8 -0.529 -2.380 -7.571 52 H CYS 9 H CYS 9 -2.729 -2.275 -1.520 53 HA CYS 9 HA CYS 9 -0.410 -1.280 -2.707 54 HB2 CYS 9 2HB CYS 9 -2.610 -0.170 -1.014 55 HB3 CYS 9 1HB CYS 9 -1.267 0.891 -1.428 56 H ARG 10 H ARG 10 -1.133 -1.603 0.759 57 HA ARG 10 HA ARG 10 1.269 -0.287 1.679 58 HB2 ARG 10 2HB ARG 10 -0.789 -2.159 2.867 59 HB3 ARG 10 1HB ARG 10 0.522 -1.471 3.819 60 HG2 ARG 10 2HG ARG 10 -0.266 0.735 3.533 61 HG3 ARG 10 1HG ARG 10 -1.286 0.282 2.168 62 HD2 ARG 10 2HD ARG 10 -2.586 0.656 4.296 63 HD3 ARG 10 1HD ARG 10 -2.772 -0.986 3.652 64 HE ARG 10 HE ARG 10 -0.563 -1.192 5.302 65 HH11 ARG 10 1HH2 ARG 10 -3.789 -0.002 5.635 66 HH12 ARG 10 2HH2 ARG 10 -3.902 -0.405 7.314 67 HH21 ARG 10 1HH1 ARG 10 -0.703 -1.726 7.494 68 HH22 ARG 10 2HH1 ARG 10 -2.161 -1.380 8.365 69 H ASP 11 H ASP 11 0.432 -3.617 0.828 70 HA ASP 11 HA ASP 11 3.059 -4.583 1.848 71 HB2 ASP 11 2HB ASP 11 0.551 -5.931 0.810 72 HB3 ASP 11 1HB ASP 11 1.986 -6.810 1.337 73 H HIS 12 H HIS 12 2.002 -3.219 -0.969 74 HA HIS 12 HA HIS 12 3.860 -4.923 -2.598 75 HB2 HIS 12 2HB HIS 12 1.100 -3.848 -3.115 76 HB3 HIS 12 1HB HIS 12 2.189 -4.139 -4.476 77 HD1 HIS 12 1HD HIS 12 2.447 -6.522 -5.245 78 HD2 HIS 12 2HD HIS 12 0.644 -6.278 -1.495 79 HE1 HIS 12 1HE HIS 12 1.721 -8.874 -4.645 80 H SER 13 H SER 13 2.224 -1.722 -2.590 81 HA SER 13 HA SER 13 4.235 -0.499 -4.290 82 HB2 SER 13 2HB SER 13 2.746 1.367 -2.667 83 HB3 SER 13 1HB SER 13 2.584 1.036 -4.392 84 HG SER 13 HG SER 13 0.789 0.537 -2.711 85 H ARG 14 H ARG 14 5.908 0.937 -3.656 86 HA ARG 14 HA ARG 14 6.853 0.599 -0.849 87 HB2 ARG 14 2HB ARG 14 8.260 1.860 -3.215 88 HB3 ARG 14 1HB ARG 14 8.993 1.162 -1.771 89 HG2 ARG 14 2HG ARG 14 8.010 -1.063 -2.453 90 HG3 ARG 14 1HG ARG 14 7.540 -0.313 -3.981 91 HD2 ARG 14 2HD ARG 14 10.370 -0.579 -2.899 92 HD3 ARG 14 1HD ARG 14 9.693 -1.400 -4.319 93 HE ARG 14 HE ARG 14 10.521 1.402 -4.205 94 HH11 ARG 14 1HH2 ARG 14 8.455 -0.959 -5.650 95 HH12 ARG 14 2HH2 ARG 14 8.257 -0.071 -7.123 96 HH21 ARG 14 1HH1 ARG 14 10.265 2.569 -6.123 97 HH22 ARG 14 2HH1 ARG 14 9.279 1.922 -7.392 98 H CYS 15 H CYS 15 4.646 2.497 -1.725 99 HA CYS 15 HA CYS 15 5.916 5.148 -1.260 100 HB2 CYS 15 2HB CYS 15 4.392 5.007 -3.107 101 HB3 CYS 15 1HB CYS 15 3.189 4.164 -2.133 102 H CYS 16 H CYS 16 3.410 3.010 0.126 103 HA CYS 16 HA CYS 16 2.765 4.782 2.326 104 HB2 CYS 16 2HB CYS 16 1.373 2.918 1.289 105 HB3 CYS 16 1HB CYS 16 2.424 1.775 2.131 106 HN1 NH2 17 H2 NH2 17 5.323 1.925 3.853 107 HN2 NH2 17 H1 NH2 17 4.217 1.495 2.640 Start of MODEL 14 1 H1 CYS 1 H CYS 1 -1.159 0.936 -6.728 2 HA CYS 1 HA CYS 1 -1.087 3.299 -6.348 3 HB2 CYS 1 2HB CYS 1 -3.131 3.849 -5.253 4 HB3 CYS 1 1HB CYS 1 -3.393 2.233 -5.910 5 H CYS 2 H CYS 2 -0.897 5.033 -4.564 6 HA CYS 2 HA CYS 2 1.162 4.141 -2.611 7 HB2 CYS 2 2HB CYS 2 0.278 6.707 -3.901 8 HB3 CYS 2 1HB CYS 2 1.198 6.780 -2.395 9 H ASN 3 H ASN 3 -2.171 4.850 -2.731 10 HA ASN 3 HA ASN 3 -2.700 6.179 -0.293 11 HB2 ASN 3 2HB ASN 3 -4.067 4.749 -2.344 12 HB3 ASN 3 1HB ASN 3 -4.622 4.099 -0.796 13 HD21 ASN 3 1HD2 ASN 3 -4.704 6.242 0.893 14 HD22 ASN 3 2HD2 ASN 3 -5.707 7.471 0.286 15 H CYS 4 H CYS 4 -2.548 5.533 1.831 16 HA CYS 4 HA CYS 4 -1.460 2.854 2.425 17 HB2 CYS 4 2HB CYS 4 -1.955 5.441 3.888 18 HB3 CYS 4 1HB CYS 4 -1.576 3.974 4.795 19 H SER 5 H SER 5 -4.408 3.477 1.591 20 HA SER 5 HA SER 5 -5.833 2.468 4.002 21 HB2 SER 5 2HB SER 5 -6.864 4.337 2.937 22 HB3 SER 5 1HB SER 5 -6.620 3.654 1.333 23 HG SER 5 HG SER 5 -8.470 2.956 3.333 24 H SER 6 H SER 6 -4.761 1.467 0.819 25 HA SER 6 HA SER 6 -6.406 -0.997 0.882 26 HB2 SER 6 2HB SER 6 -5.287 0.704 -1.064 27 HB3 SER 6 1HB SER 6 -4.400 -0.814 -1.206 28 HG SER 6 HG SER 6 -6.206 -1.059 -2.434 29 H LYS 7 H LYS 7 -5.612 -2.765 1.925 30 HA LYS 7 HA LYS 7 -3.068 -3.012 3.119 31 HB2 LYS 7 2HB LYS 7 -5.424 -4.618 2.557 32 HB3 LYS 7 1HB LYS 7 -3.961 -5.597 2.447 33 HG2 LYS 7 2HG LYS 7 -4.493 -5.730 4.729 34 HG3 LYS 7 1HG LYS 7 -3.300 -4.431 4.686 35 HD2 LYS 7 2HD LYS 7 -4.825 -3.102 5.677 36 HD3 LYS 7 1HD LYS 7 -5.769 -3.180 4.190 37 HE2 LYS 7 2HE LYS 7 -7.345 -4.028 5.669 38 HE3 LYS 7 1HE LYS 7 -6.505 -5.542 5.273 39 HZ1 LYS 7 3HZ LYS 7 -5.582 -3.743 7.437 40 HZ2 LYS 7 1HZ LYS 7 -5.144 -5.357 7.159 41 HZ3 LYS 7 2HZ LYS 7 -6.704 -4.988 7.722 42 H TRP 8 H TRP 8 -4.164 -4.111 -0.100 43 HA TRP 8 HA TRP 8 -1.810 -5.507 -0.875 44 HB2 TRP 8 2HB TRP 8 -3.872 -5.654 -2.121 45 HB3 TRP 8 1HB TRP 8 -3.886 -3.910 -2.406 46 HD1 TRP 8 HD TRP 8 -1.921 -7.072 -3.365 47 HE1 TRP 8 1HE TRP 8 -0.703 -6.630 -5.596 48 HE3 TRP 8 3HE TRP 8 -3.016 -2.127 -4.002 49 HZ2 TRP 8 2HZ TRP 8 -0.254 -4.462 -7.409 50 HZ3 TRP 8 3HZ TRP 8 -2.181 -0.898 -5.985 51 HH2 TRP 8 HH TRP 8 -0.803 -2.059 -7.689 52 H CYS 9 H CYS 9 -2.735 -2.131 -1.694 53 HA CYS 9 HA CYS 9 -0.389 -1.297 -2.953 54 HB2 CYS 9 2HB CYS 9 -2.415 0.003 -1.161 55 HB3 CYS 9 1HB CYS 9 -1.054 0.948 -1.760 56 H ARG 10 H ARG 10 -1.045 -1.472 0.545 57 HA ARG 10 HA ARG 10 1.494 -0.370 1.373 58 HB2 ARG 10 2HB ARG 10 -0.673 -2.055 2.656 59 HB3 ARG 10 1HB ARG 10 0.703 -1.425 3.556 60 HG2 ARG 10 2HG ARG 10 0.030 0.799 3.294 61 HG3 ARG 10 1HG ARG 10 -0.951 0.435 1.876 62 HD2 ARG 10 2HD ARG 10 -2.202 0.894 4.108 63 HD3 ARG 10 1HD ARG 10 -2.681 -0.551 3.197 64 HE ARG 10 HE ARG 10 -1.695 -1.886 4.886 65 HH11 ARG 10 1HH2 ARG 10 -0.683 1.412 5.081 66 HH12 ARG 10 2HH2 ARG 10 0.145 1.203 6.588 67 HH21 ARG 10 1HH1 ARG 10 -0.627 -2.165 6.852 68 HH22 ARG 10 2HH1 ARG 10 0.174 -0.819 7.590 69 H ASP 11 H ASP 11 0.391 -3.559 0.429 70 HA ASP 11 HA ASP 11 2.869 -4.831 1.487 71 HB2 ASP 11 2HB ASP 11 0.347 -5.609 1.664 72 HB3 ASP 11 1HB ASP 11 0.652 -6.250 0.049 73 H HIS 12 H HIS 12 2.050 -3.223 -1.282 74 HA HIS 12 HA HIS 12 3.974 -4.845 -2.890 75 HB2 HIS 12 2HB HIS 12 1.147 -4.027 -3.606 76 HB3 HIS 12 1HB HIS 12 2.322 -4.553 -4.817 77 HD1 HIS 12 1HD HIS 12 3.022 -7.043 -4.810 78 HD2 HIS 12 2HD HIS 12 0.243 -6.094 -1.850 79 HE1 HIS 12 1HE HIS 12 2.184 -9.246 -3.879 80 H SER 13 H SER 13 3.435 -1.946 -1.583 81 HA SER 13 HA SER 13 4.571 -0.478 -3.942 82 HB2 SER 13 2HB SER 13 2.719 0.680 -1.848 83 HB3 SER 13 1HB SER 13 3.148 1.371 -3.414 84 HG SER 13 HG SER 13 1.402 0.381 -4.048 85 H ARG 14 H ARG 14 5.616 1.666 -3.086 86 HA ARG 14 HA ARG 14 7.123 1.047 -0.565 87 HB2 ARG 14 2HB ARG 14 9.002 2.164 -1.647 88 HB3 ARG 14 1HB ARG 14 8.370 0.925 -2.731 89 HG2 ARG 14 2HG ARG 14 7.031 2.664 -3.899 90 HG3 ARG 14 1HG ARG 14 7.749 3.890 -2.853 91 HD2 ARG 14 2HD ARG 14 10.028 2.857 -3.683 92 HD3 ARG 14 1HD ARG 14 9.039 2.288 -5.041 93 HE ARG 14 HE ARG 14 8.829 4.532 -5.747 94 HH11 ARG 14 1HH2 ARG 14 9.771 4.311 -2.432 95 HH12 ARG 14 2HH2 ARG 14 9.955 6.022 -2.236 96 HH21 ARG 14 1HH1 ARG 14 9.066 6.765 -5.502 97 HH22 ARG 14 2HH1 ARG 14 9.559 7.410 -3.972 98 H CYS 15 H CYS 15 4.718 2.970 -1.700 99 HA CYS 15 HA CYS 15 5.569 5.603 -0.823 100 HB2 CYS 15 2HB CYS 15 3.152 4.214 -1.826 101 HB3 CYS 15 1HB CYS 15 2.837 5.627 -0.821 102 H CYS 16 H CYS 16 3.431 3.105 0.608 103 HA CYS 16 HA CYS 16 3.020 4.570 3.075 104 HB2 CYS 16 2HB CYS 16 1.794 2.537 1.796 105 HB3 CYS 16 1HB CYS 16 2.762 1.602 2.941 106 HN1 NH2 17 H2 NH2 17 6.067 3.804 4.723 107 HN2 NH2 17 H1 NH2 17 4.991 5.013 4.210 Start of MODEL 15 1 H1 CYS 1 H CYS 1 -0.910 1.398 -7.531 2 HA CYS 1 HA CYS 1 -2.018 3.610 -6.272 3 HB2 CYS 1 2HB CYS 1 -3.071 1.493 -6.095 4 HB3 CYS 1 1HB CYS 1 -1.620 0.733 -5.435 5 H CYS 2 H CYS 2 -1.590 4.766 -4.361 6 HA CYS 2 HA CYS 2 1.013 4.171 -2.990 7 HB2 CYS 2 2HB CYS 2 0.152 6.432 -4.575 8 HB3 CYS 2 1HB CYS 2 0.513 6.954 -2.926 9 H ASN 3 H ASN 3 -2.334 5.154 -2.735 10 HA ASN 3 HA ASN 3 -2.394 6.310 -0.149 11 HB2 ASN 3 2HB ASN 3 -4.767 5.390 -0.198 12 HB3 ASN 3 1HB ASN 3 -4.303 6.324 -1.624 13 HD21 ASN 3 1HD2 ASN 3 -4.716 2.974 -0.431 14 HD22 ASN 3 2HD2 ASN 3 -4.887 2.279 -1.970 15 H CYS 4 H CYS 4 -2.680 5.382 1.929 16 HA CYS 4 HA CYS 4 -1.641 2.610 2.210 17 HB2 CYS 4 2HB CYS 4 -2.052 5.006 4.009 18 HB3 CYS 4 1HB CYS 4 -1.607 3.426 4.664 19 H SER 5 H SER 5 -4.591 3.796 1.655 20 HA SER 5 HA SER 5 -6.141 2.697 3.867 21 HB2 SER 5 2HB SER 5 -7.034 3.383 1.057 22 HB3 SER 5 1HB SER 5 -8.001 3.421 2.530 23 HG SER 5 HG SER 5 -6.972 5.221 3.170 24 H SER 6 H SER 6 -4.468 1.261 1.311 25 HA SER 6 HA SER 6 -6.297 -1.119 1.351 26 HB2 SER 6 2HB SER 6 -5.439 0.508 -0.766 27 HB3 SER 6 1HB SER 6 -4.458 -0.953 -0.899 28 HG SER 6 HG SER 6 -6.547 -2.083 -0.607 29 H LYS 7 H LYS 7 -5.370 -2.854 2.341 30 HA LYS 7 HA LYS 7 -2.735 -2.957 3.369 31 HB2 LYS 7 2HB LYS 7 -4.477 -4.396 4.187 32 HB3 LYS 7 1HB LYS 7 -4.761 -5.068 2.581 33 HG2 LYS 7 2HG LYS 7 -1.981 -5.347 3.488 34 HG3 LYS 7 1HG LYS 7 -3.142 -6.206 4.501 35 HD2 LYS 7 2HD LYS 7 -4.135 -6.997 2.196 36 HD3 LYS 7 1HD LYS 7 -2.531 -6.588 1.586 37 HE2 LYS 7 2HE LYS 7 -2.379 -8.891 2.213 38 HE3 LYS 7 1HE LYS 7 -1.633 -8.013 3.563 39 HZ1 LYS 7 3HZ LYS 7 -3.538 -8.188 4.847 40 HZ2 LYS 7 1HZ LYS 7 -3.474 -9.707 4.094 41 HZ3 LYS 7 2HZ LYS 7 -4.540 -8.517 3.515 42 H TRP 8 H TRP 8 -4.010 -3.933 0.215 43 HA TRP 8 HA TRP 8 -1.753 -5.421 -0.721 44 HB2 TRP 8 2HB TRP 8 -3.897 -5.502 -1.826 45 HB3 TRP 8 1HB TRP 8 -3.897 -3.753 -2.069 46 HD1 TRP 8 HD TRP 8 -1.845 -6.851 -3.132 47 HE1 TRP 8 1HE TRP 8 -0.884 -6.409 -5.484 48 HE3 TRP 8 3HE TRP 8 -3.435 -2.057 -3.843 49 HZ2 TRP 8 2HZ TRP 8 -0.803 -4.296 -7.414 50 HZ3 TRP 8 3HZ TRP 8 -2.905 -0.852 -5.943 51 HH2 TRP 8 HH TRP 8 -1.592 -1.964 -7.727 52 H CYS 9 H CYS 9 -2.653 -2.003 -1.372 53 HA CYS 9 HA CYS 9 -0.362 -1.188 -2.767 54 HB2 CYS 9 2HB CYS 9 -1.995 0.265 -0.672 55 HB3 CYS 9 1HB CYS 9 -0.938 1.052 -1.836 56 H ARG 10 H ARG 10 -0.856 -1.511 0.731 57 HA ARG 10 HA ARG 10 1.701 -0.429 1.520 58 HB2 ARG 10 2HB ARG 10 -0.387 -2.217 2.791 59 HB3 ARG 10 1HB ARG 10 1.015 -1.614 3.669 60 HG2 ARG 10 2HG ARG 10 0.312 0.625 3.505 61 HG3 ARG 10 1HG ARG 10 -0.792 0.275 2.175 62 HD2 ARG 10 2HD ARG 10 -2.018 0.623 4.322 63 HD3 ARG 10 1HD ARG 10 -2.230 -1.034 3.720 64 HE ARG 10 HE ARG 10 0.075 -1.137 5.289 65 HH11 ARG 10 1HH2 ARG 10 -3.230 -0.210 5.686 66 HH12 ARG 10 2HH2 ARG 10 -3.281 -0.637 7.364 67 HH21 ARG 10 1HH1 ARG 10 0.018 -1.696 7.475 68 HH22 ARG 10 2HH1 ARG 10 -1.446 -1.476 8.375 69 H ASP 11 H ASP 11 0.613 -3.565 0.407 70 HA ASP 11 HA ASP 11 3.137 -4.866 1.316 71 HB2 ASP 11 2HB ASP 11 0.397 -5.596 0.978 72 HB3 ASP 11 1HB ASP 11 1.353 -6.586 -0.126 73 H HIS 12 H HIS 12 1.871 -3.314 -1.440 74 HA HIS 12 HA HIS 12 3.756 -4.818 -3.228 75 HB2 HIS 12 2HB HIS 12 1.033 -3.609 -3.549 76 HB3 HIS 12 1HB HIS 12 2.095 -3.673 -4.960 77 HD1 HIS 12 1HD HIS 12 1.827 -5.764 -6.272 78 HD2 HIS 12 2HD HIS 12 1.043 -6.404 -2.227 79 HE1 HIS 12 1HE HIS 12 1.194 -8.205 -6.042 80 H SER 13 H SER 13 2.511 -1.593 -2.356 81 HA SER 13 HA SER 13 4.705 -0.353 -3.966 82 HB2 SER 13 2HB SER 13 3.015 1.627 -2.943 83 HB3 SER 13 1HB SER 13 2.947 0.938 -4.566 84 HG SER 13 HG SER 13 1.241 -0.175 -4.011 85 H ARG 14 H ARG 14 6.275 0.905 -2.949 86 HA ARG 14 HA ARG 14 6.588 0.571 -0.046 87 HB2 ARG 14 2HB ARG 14 8.212 1.998 -2.178 88 HB3 ARG 14 1HB ARG 14 8.758 1.687 -0.531 89 HG2 ARG 14 2HG ARG 14 8.591 -0.722 -0.885 90 HG3 ARG 14 1HG ARG 14 7.931 -0.463 -2.502 91 HD2 ARG 14 2HD ARG 14 10.367 -0.974 -2.593 92 HD3 ARG 14 1HD ARG 14 10.042 0.673 -3.168 93 HE ARG 14 HE ARG 14 11.086 1.518 -1.214 94 HH11 ARG 14 1HH2 ARG 14 10.361 -1.852 -0.953 95 HH12 ARG 14 2HH2 ARG 14 11.223 -2.051 0.535 96 HH21 ARG 14 1HH1 ARG 14 12.212 1.264 0.724 97 HH22 ARG 14 2HH1 ARG 14 12.269 -0.293 1.482 98 H CYS 15 H CYS 15 4.687 2.611 -1.730 99 HA CYS 15 HA CYS 15 5.346 5.247 -0.936 100 HB2 CYS 15 2HB CYS 15 3.320 3.928 -2.275 101 HB3 CYS 15 1HB CYS 15 2.492 4.546 -0.846 102 H CYS 16 H CYS 16 3.516 2.728 0.810 103 HA CYS 16 HA CYS 16 2.973 4.444 3.107 104 HB2 CYS 16 2HB CYS 16 1.905 2.183 2.057 105 HB3 CYS 16 1HB CYS 16 2.911 1.481 3.329 106 HN1 NH2 17 H2 NH2 17 5.832 3.910 5.106 107 HN2 NH2 17 H1 NH2 17 4.486 4.876 4.736 Start of MODEL 16 1 H1 CYS 1 H CYS 1 -1.027 2.533 -8.138 2 HA CYS 1 HA CYS 1 -1.907 3.750 -6.206 3 HB2 CYS 1 2HB CYS 1 -2.753 1.493 -6.256 4 HB3 CYS 1 1HB CYS 1 -1.248 0.857 -5.583 5 H CYS 2 H CYS 2 -1.485 4.518 -4.038 6 HA CYS 2 HA CYS 2 1.208 3.953 -2.902 7 HB2 CYS 2 2HB CYS 2 0.207 6.409 -4.213 8 HB3 CYS 2 1HB CYS 2 1.026 6.672 -2.673 9 H ASN 3 H ASN 3 -1.960 5.505 -2.553 10 HA ASN 3 HA ASN 3 -2.033 6.413 0.040 11 HB2 ASN 3 2HB ASN 3 -4.417 5.464 0.007 12 HB3 ASN 3 1HB ASN 3 -3.969 6.476 -1.369 13 HD21 ASN 3 1HD2 ASN 3 -3.842 2.988 -0.423 14 HD22 ASN 3 2HD2 ASN 3 -4.235 2.408 -1.969 15 H CYS 4 H CYS 4 -2.836 5.338 2.052 16 HA CYS 4 HA CYS 4 -1.607 2.623 2.366 17 HB2 CYS 4 2HB CYS 4 -2.091 4.985 4.197 18 HB3 CYS 4 1HB CYS 4 -1.563 3.411 4.803 19 H SER 5 H SER 5 -4.529 3.680 1.666 20 HA SER 5 HA SER 5 -6.074 2.498 3.892 21 HB2 SER 5 2HB SER 5 -6.581 4.052 1.383 22 HB3 SER 5 1HB SER 5 -7.911 3.121 2.065 23 HG SER 5 HG SER 5 -6.866 5.457 2.884 24 H SER 6 H SER 6 -4.272 0.974 1.804 25 HA SER 6 HA SER 6 -6.288 -1.176 1.305 26 HB2 SER 6 2HB SER 6 -5.132 0.585 -0.604 27 HB3 SER 6 1HB SER 6 -4.391 -0.997 -0.854 28 HG SER 6 HG SER 6 -6.235 -1.136 -1.977 29 H LYS 7 H LYS 7 -5.495 -3.047 2.157 30 HA LYS 7 HA LYS 7 -2.915 -3.368 3.290 31 HB2 LYS 7 2HB LYS 7 -5.328 -4.809 2.953 32 HB3 LYS 7 1HB LYS 7 -4.048 -5.860 2.348 33 HG2 LYS 7 2HG LYS 7 -2.889 -5.830 4.413 34 HG3 LYS 7 1HG LYS 7 -3.780 -4.420 4.986 35 HD2 LYS 7 2HD LYS 7 -5.821 -5.711 5.184 36 HD3 LYS 7 1HD LYS 7 -5.060 -7.109 4.423 37 HE2 LYS 7 2HE LYS 7 -4.738 -7.729 6.626 38 HE3 LYS 7 1HE LYS 7 -3.312 -6.685 6.462 39 HZ1 LYS 7 3HZ LYS 7 -5.957 -6.023 7.598 40 HZ2 LYS 7 1HZ LYS 7 -4.937 -4.803 7.007 41 HZ3 LYS 7 2HZ LYS 7 -4.420 -5.795 8.286 42 H TRP 8 H TRP 8 -4.146 -4.326 0.083 43 HA TRP 8 HA TRP 8 -1.815 -5.676 -0.848 44 HB2 TRP 8 2HB TRP 8 -3.954 -5.809 -1.974 45 HB3 TRP 8 1HB TRP 8 -3.988 -4.060 -2.214 46 HD1 TRP 8 HD TRP 8 -1.945 -7.149 -3.292 47 HE1 TRP 8 1HE TRP 8 -0.923 -6.673 -5.610 48 HE3 TRP 8 3HE TRP 8 -3.407 -2.295 -3.926 49 HZ2 TRP 8 2HZ TRP 8 -0.748 -4.522 -7.485 50 HZ3 TRP 8 3HZ TRP 8 -2.797 -1.059 -5.986 51 HH2 TRP 8 HH TRP 8 -1.472 -2.166 -7.764 52 H CYS 9 H CYS 9 -2.851 -2.306 -1.494 53 HA CYS 9 HA CYS 9 -0.592 -1.363 -2.840 54 HB2 CYS 9 2HB CYS 9 -2.526 -0.150 -0.877 55 HB3 CYS 9 1HB CYS 9 -1.284 0.833 -1.648 56 H ARG 10 H ARG 10 -1.102 -1.567 0.692 57 HA ARG 10 HA ARG 10 1.412 -0.400 1.443 58 HB2 ARG 10 2HB ARG 10 -0.613 -2.242 2.731 59 HB3 ARG 10 1HB ARG 10 0.794 -1.639 3.604 60 HG2 ARG 10 2HG ARG 10 0.063 0.583 3.516 61 HG3 ARG 10 1HG ARG 10 -1.000 0.280 2.143 62 HD2 ARG 10 2HD ARG 10 -2.219 0.566 4.350 63 HD3 ARG 10 1HD ARG 10 -2.541 -0.986 3.552 64 HE ARG 10 HE ARG 10 -0.323 -1.536 5.090 65 HH11 ARG 10 1HH2 ARG 10 -3.395 -0.078 5.689 66 HH12 ARG 10 2HH2 ARG 10 -3.480 -0.629 7.329 67 HH21 ARG 10 1HH1 ARG 10 -0.420 -2.259 7.221 68 HH22 ARG 10 2HH1 ARG 10 -1.796 -1.864 8.197 69 H ASP 11 H ASP 11 0.392 -3.720 0.711 70 HA ASP 11 HA ASP 11 3.082 -4.760 1.431 71 HB2 ASP 11 2HB ASP 11 0.432 -5.680 1.569 72 HB3 ASP 11 1HB ASP 11 1.182 -6.648 0.299 73 H HIS 12 H HIS 12 1.960 -3.202 -1.181 74 HA HIS 12 HA HIS 12 3.610 -4.861 -3.049 75 HB2 HIS 12 2HB HIS 12 0.763 -3.944 -3.242 76 HB3 HIS 12 1HB HIS 12 1.716 -4.038 -4.727 77 HD1 HIS 12 1HD HIS 12 2.319 -6.354 -5.612 78 HD2 HIS 12 2HD HIS 12 0.393 -6.489 -1.916 79 HE1 HIS 12 1HE HIS 12 1.759 -8.787 -5.185 80 H SER 13 H SER 13 3.263 -1.926 -1.584 81 HA SER 13 HA SER 13 4.580 -0.518 -3.876 82 HB2 SER 13 2HB SER 13 2.545 0.687 -1.982 83 HB3 SER 13 1HB SER 13 3.188 1.405 -3.459 84 HG SER 13 HG SER 13 2.278 -0.716 -4.383 85 H ARG 14 H ARG 14 5.593 1.622 -2.970 86 HA ARG 14 HA ARG 14 6.911 0.975 -0.357 87 HB2 ARG 14 2HB ARG 14 8.729 2.465 -1.356 88 HB3 ARG 14 1HB ARG 14 8.457 0.936 -2.192 89 HG2 ARG 14 2HG ARG 14 7.500 1.949 -4.027 90 HG3 ARG 14 1HG ARG 14 6.856 3.292 -3.081 91 HD2 ARG 14 2HD ARG 14 9.318 4.010 -2.753 92 HD3 ARG 14 1HD ARG 14 9.677 2.905 -4.094 93 HE ARG 14 HE ARG 14 7.424 4.569 -4.759 94 HH11 ARG 14 1HH2 ARG 14 10.858 4.552 -4.386 95 HH12 ARG 14 2HH2 ARG 14 11.116 5.834 -5.520 96 HH21 ARG 14 1HH1 ARG 14 7.751 6.243 -6.239 97 HH22 ARG 14 2HH1 ARG 14 9.361 6.793 -6.564 98 H CYS 15 H CYS 15 5.003 3.301 -2.098 99 HA CYS 15 HA CYS 15 5.519 5.758 -0.927 100 HB2 CYS 15 2HB CYS 15 3.140 4.268 -1.888 101 HB3 CYS 15 1HB CYS 15 2.793 5.672 -0.877 102 H CYS 16 H CYS 16 3.263 3.338 0.460 103 HA CYS 16 HA CYS 16 2.873 4.655 2.957 104 HB2 CYS 16 2HB CYS 16 1.769 2.585 1.684 105 HB3 CYS 16 1HB CYS 16 2.863 1.668 2.724 106 HN1 NH2 17 H2 NH2 17 6.207 2.262 3.431 107 HN2 NH2 17 H1 NH2 17 5.207 2.041 2.077 Start of MODEL 17 1 H1 CYS 1 H CYS 1 0.493 1.099 -5.279 2 HA CYS 1 HA CYS 1 -0.323 3.370 -6.363 3 HB2 CYS 1 2HB CYS 1 -2.410 4.134 -5.386 4 HB3 CYS 1 1HB CYS 1 -2.659 2.497 -5.999 5 H CYS 2 H CYS 2 -1.220 5.023 -4.087 6 HA CYS 2 HA CYS 2 1.227 4.803 -2.358 7 HB2 CYS 2 2HB CYS 2 -0.084 7.011 -3.867 8 HB3 CYS 2 1HB CYS 2 0.599 7.429 -2.291 9 H ASN 3 H ASN 3 -2.242 5.243 -2.471 10 HA ASN 3 HA ASN 3 -2.760 6.420 0.040 11 HB2 ASN 3 2HB ASN 3 -4.947 5.744 -0.387 12 HB3 ASN 3 1HB ASN 3 -4.248 5.597 -2.001 13 HD21 ASN 3 1HD2 ASN 3 -6.520 4.028 -0.796 14 HD22 ASN 3 2HD2 ASN 3 -6.049 2.402 -0.901 15 H CYS 4 H CYS 4 -3.294 5.456 2.099 16 HA CYS 4 HA CYS 4 -1.849 2.884 2.623 17 HB2 CYS 4 2HB CYS 4 -2.360 5.443 4.077 18 HB3 CYS 4 1HB CYS 4 -2.243 3.978 5.053 19 H SER 5 H SER 5 -4.771 3.492 1.709 20 HA SER 5 HA SER 5 -6.314 2.396 3.989 21 HB2 SER 5 2HB SER 5 -6.821 4.266 2.087 22 HB3 SER 5 1HB SER 5 -7.524 2.848 1.313 23 HG SER 5 HG SER 5 -8.040 3.598 3.999 24 H SER 6 H SER 6 -4.605 1.222 1.282 25 HA SER 6 HA SER 6 -6.199 -1.323 1.324 26 HB2 SER 6 2HB SER 6 -5.415 0.469 -0.776 27 HB3 SER 6 1HB SER 6 -4.616 -1.083 -1.034 28 HG SER 6 HG SER 6 -6.494 -1.977 -1.412 29 H LYS 7 H LYS 7 -5.044 -2.918 2.312 30 HA LYS 7 HA LYS 7 -2.308 -2.790 3.047 31 HB2 LYS 7 2HB LYS 7 -4.489 -4.441 3.441 32 HB3 LYS 7 1HB LYS 7 -3.396 -5.472 2.514 33 HG2 LYS 7 2HG LYS 7 -1.578 -4.982 4.115 34 HG3 LYS 7 1HG LYS 7 -2.680 -3.968 5.048 35 HD2 LYS 7 2HD LYS 7 -4.044 -5.824 5.651 36 HD3 LYS 7 1HD LYS 7 -3.289 -6.866 4.445 37 HE2 LYS 7 2HE LYS 7 -1.344 -7.153 5.717 38 HE3 LYS 7 1HE LYS 7 -1.599 -5.649 6.626 39 HZ1 LYS 7 3HZ LYS 7 -3.090 -6.615 7.997 40 HZ2 LYS 7 1HZ LYS 7 -2.279 -8.044 7.571 41 HZ3 LYS 7 2HZ LYS 7 -3.727 -7.625 6.788 42 H TRP 8 H TRP 8 -3.862 -4.061 0.122 43 HA TRP 8 HA TRP 8 -1.679 -5.450 -1.030 44 HB2 TRP 8 2HB TRP 8 -3.888 -5.571 -1.966 45 HB3 TRP 8 1HB TRP 8 -3.968 -3.816 -2.161 46 HD1 TRP 8 HD TRP 8 -2.046 -6.862 -3.537 47 HE1 TRP 8 1HE TRP 8 -1.271 -6.313 -5.934 48 HE3 TRP 8 3HE TRP 8 -3.552 -1.993 -3.858 49 HZ2 TRP 8 2HZ TRP 8 -1.289 -4.102 -7.747 50 HZ3 TRP 8 3HZ TRP 8 -3.162 -0.691 -5.930 51 HH2 TRP 8 HH TRP 8 -2.033 -1.738 -7.874 52 H CYS 9 H CYS 9 -2.648 -2.036 -1.530 53 HA CYS 9 HA CYS 9 -0.462 -1.223 -3.139 54 HB2 CYS 9 2HB CYS 9 -2.466 -0.010 -1.316 55 HB3 CYS 9 1HB CYS 9 -1.074 0.992 -1.704 56 H ARG 10 H ARG 10 -0.856 -1.079 0.406 57 HA ARG 10 HA ARG 10 1.735 0.009 0.950 58 HB2 ARG 10 2HB ARG 10 -0.287 -1.568 2.561 59 HB3 ARG 10 1HB ARG 10 1.116 -0.773 3.268 60 HG2 ARG 10 2HG ARG 10 0.318 1.385 2.239 61 HG3 ARG 10 1HG ARG 10 -1.161 0.543 1.774 62 HD2 ARG 10 2HD ARG 10 -0.210 0.488 4.639 63 HD3 ARG 10 1HD ARG 10 -1.189 1.837 4.027 64 HE ARG 10 HE ARG 10 -2.336 -0.683 3.221 65 HH11 ARG 10 1HH2 ARG 10 -1.898 1.457 5.897 66 HH12 ARG 10 2HH2 ARG 10 -3.340 0.946 6.707 67 HH21 ARG 10 1HH1 ARG 10 -4.219 -1.357 4.268 68 HH22 ARG 10 2HH1 ARG 10 -4.655 -0.644 5.786 69 H ASP 11 H ASP 11 0.572 -3.271 0.447 70 HA ASP 11 HA ASP 11 3.041 -4.486 1.522 71 HB2 ASP 11 2HB ASP 11 0.476 -5.472 0.256 72 HB3 ASP 11 1HB ASP 11 1.801 -6.570 0.647 73 H HIS 12 H HIS 12 1.360 -4.420 -1.648 74 HA HIS 12 HA HIS 12 3.530 -5.600 -3.122 75 HB2 HIS 12 2HB HIS 12 1.110 -3.914 -3.800 76 HB3 HIS 12 1HB HIS 12 2.191 -4.542 -5.049 77 HD1 HIS 12 1HD HIS 12 1.253 -6.625 -6.012 78 HD2 HIS 12 2HD HIS 12 0.484 -6.368 -1.923 79 HE1 HIS 12 1HE HIS 12 0.021 -8.745 -5.381 80 H SER 13 H SER 13 2.532 -2.208 -2.607 81 HA SER 13 HA SER 13 4.939 -1.255 -4.065 82 HB2 SER 13 2HB SER 13 2.930 0.520 -2.731 83 HB3 SER 13 1HB SER 13 3.734 0.715 -4.290 84 HG SER 13 HG SER 13 1.343 -0.280 -3.810 85 H ARG 14 H ARG 14 5.365 1.125 -2.671 86 HA ARG 14 HA ARG 14 5.885 0.470 0.164 87 HB2 ARG 14 2HB ARG 14 8.298 0.732 -0.092 88 HB3 ARG 14 1HB ARG 14 7.744 -0.514 -1.206 89 HG2 ARG 14 2HG ARG 14 7.892 2.344 -2.133 90 HG3 ARG 14 1HG ARG 14 9.363 1.378 -2.065 91 HD2 ARG 14 2HD ARG 14 6.866 0.828 -3.700 92 HD3 ARG 14 1HD ARG 14 8.521 1.068 -4.284 93 HE ARG 14 HE ARG 14 7.457 -1.407 -3.177 94 HH11 ARG 14 1HH2 ARG 14 10.241 0.597 -3.586 95 HH12 ARG 14 2HH2 ARG 14 11.361 -0.720 -3.482 96 HH21 ARG 14 1HH1 ARG 14 8.907 -3.128 -3.041 97 HH22 ARG 14 2HH1 ARG 14 10.608 -2.826 -3.171 98 H CYS 15 H CYS 15 4.512 2.502 -1.713 99 HA CYS 15 HA CYS 15 5.913 5.028 -1.129 100 HB2 CYS 15 2HB CYS 15 4.815 4.807 -3.242 101 HB3 CYS 15 1HB CYS 15 3.343 4.192 -2.491 102 H CYS 16 H CYS 16 3.940 2.989 0.643 103 HA CYS 16 HA CYS 16 2.573 5.213 2.101 104 HB2 CYS 16 2HB CYS 16 1.905 2.566 1.240 105 HB3 CYS 16 1HB CYS 16 1.850 2.598 3.006 106 HN1 NH2 17 H2 NH2 17 5.637 4.336 4.151 107 HN2 NH2 17 H1 NH2 17 5.419 4.916 2.571 Start of MODEL 18 1 H1 CYS 1 H CYS 1 -0.318 2.504 -7.869 2 HA CYS 1 HA CYS 1 -1.729 4.105 -6.242 3 HB2 CYS 1 2HB CYS 1 -2.171 1.749 -6.330 4 HB3 CYS 1 1HB CYS 1 -0.597 1.363 -5.626 5 H CYS 2 H CYS 2 -1.585 4.967 -4.099 6 HA CYS 2 HA CYS 2 1.079 4.859 -2.762 7 HB2 CYS 2 2HB CYS 2 0.021 6.992 -4.358 8 HB3 CYS 2 1HB CYS 2 0.115 7.543 -2.681 9 H ASN 3 H ASN 3 -2.379 5.514 -2.596 10 HA ASN 3 HA ASN 3 -2.768 6.546 -0.055 11 HB2 ASN 3 2HB ASN 3 -4.919 5.526 -0.193 12 HB3 ASN 3 1HB ASN 3 -4.422 5.773 -1.870 13 HD21 ASN 3 1HD2 ASN 3 -6.181 3.619 -0.484 14 HD22 ASN 3 2HD2 ASN 3 -5.541 2.156 -1.057 15 H CYS 4 H CYS 4 -3.358 5.362 1.989 16 HA CYS 4 HA CYS 4 -1.657 2.916 2.378 17 HB2 CYS 4 2HB CYS 4 -2.122 5.414 4.015 18 HB3 CYS 4 1HB CYS 4 -1.520 3.935 4.772 19 H SER 5 H SER 5 -4.495 2.957 1.667 20 HA SER 5 HA SER 5 -5.751 2.025 4.227 21 HB2 SER 5 2HB SER 5 -7.180 3.668 3.499 22 HB3 SER 5 1HB SER 5 -6.627 3.544 1.831 23 HG SER 5 HG SER 5 -8.497 1.951 3.229 24 H SER 6 H SER 6 -4.666 1.058 1.090 25 HA SER 6 HA SER 6 -6.334 -1.407 1.110 26 HB2 SER 6 2HB SER 6 -5.286 0.342 -0.834 27 HB3 SER 6 1HB SER 6 -4.378 -1.159 -1.021 28 HG SER 6 HG SER 6 -6.671 -2.081 -0.776 29 H LYS 7 H LYS 7 -5.486 -3.238 2.002 30 HA LYS 7 HA LYS 7 -2.890 -3.432 3.149 31 HB2 LYS 7 2HB LYS 7 -4.988 -5.410 2.237 32 HB3 LYS 7 1HB LYS 7 -3.496 -5.948 3.010 33 HG2 LYS 7 2HG LYS 7 -5.368 -3.898 4.226 34 HG3 LYS 7 1HG LYS 7 -5.420 -5.619 4.607 35 HD2 LYS 7 2HD LYS 7 -2.702 -4.761 4.811 36 HD3 LYS 7 1HD LYS 7 -3.701 -3.624 5.718 37 HE2 LYS 7 2HE LYS 7 -3.590 -5.190 7.385 38 HE3 LYS 7 1HE LYS 7 -4.799 -6.064 6.424 39 HZ1 LYS 7 3HZ LYS 7 -1.880 -6.268 5.930 40 HZ2 LYS 7 1HZ LYS 7 -3.111 -7.236 5.277 41 HZ3 LYS 7 2HZ LYS 7 -2.723 -7.355 6.927 42 H TRP 8 H TRP 8 -4.025 -4.007 -0.117 43 HA TRP 8 HA TRP 8 -1.765 -5.574 -1.025 44 HB2 TRP 8 2HB TRP 8 -3.887 -5.623 -2.179 45 HB3 TRP 8 1HB TRP 8 -3.879 -3.867 -2.376 46 HD1 TRP 8 HD TRP 8 -1.905 -6.979 -3.523 47 HE1 TRP 8 1HE TRP 8 -0.854 -6.464 -5.821 48 HE3 TRP 8 3HE TRP 8 -3.240 -2.077 -4.029 49 HZ2 TRP 8 2HZ TRP 8 -0.610 -4.266 -7.633 50 HZ3 TRP 8 3HZ TRP 8 -2.585 -0.795 -6.049 51 HH2 TRP 8 HH TRP 8 -1.274 -1.884 -7.850 52 H CYS 9 H CYS 9 -2.639 -2.123 -1.398 53 HA CYS 9 HA CYS 9 -0.267 -1.305 -2.753 54 HB2 CYS 9 2HB CYS 9 -2.400 -0.020 -1.076 55 HB3 CYS 9 1HB CYS 9 -1.039 0.947 -1.640 56 H ARG 10 H ARG 10 -1.061 -1.468 0.720 57 HA ARG 10 HA ARG 10 1.385 -0.244 1.633 58 HB2 ARG 10 2HB ARG 10 -0.749 -2.006 2.858 59 HB3 ARG 10 1HB ARG 10 0.554 -1.287 3.800 60 HG2 ARG 10 2HG ARG 10 -0.256 0.862 3.544 61 HG3 ARG 10 1HG ARG 10 -1.023 0.501 1.999 62 HD2 ARG 10 2HD ARG 10 -2.617 0.844 3.985 63 HD3 ARG 10 1HD ARG 10 -2.835 -0.670 3.085 64 HE ARG 10 HE ARG 10 -0.887 -1.136 5.100 65 HH11 ARG 10 1HH2 ARG 10 -4.234 -0.365 4.746 66 HH12 ARG 10 2HH2 ARG 10 -4.707 -1.181 6.197 67 HH21 ARG 10 1HH1 ARG 10 -1.489 -2.203 6.990 68 HH22 ARG 10 2HH1 ARG 10 -3.154 -2.219 7.471 69 H ASP 11 H ASP 11 0.501 -3.539 0.738 70 HA ASP 11 HA ASP 11 3.003 -4.601 1.956 71 HB2 ASP 11 2HB ASP 11 0.387 -5.640 1.005 72 HB3 ASP 11 1HB ASP 11 1.767 -6.720 0.807 73 H HIS 12 H HIS 12 1.551 -3.924 -1.194 74 HA HIS 12 HA HIS 12 3.755 -5.303 -2.617 75 HB2 HIS 12 2HB HIS 12 1.170 -3.930 -3.331 76 HB3 HIS 12 1HB HIS 12 2.352 -4.310 -4.586 77 HD1 HIS 12 1HD HIS 12 2.300 -6.644 -5.484 78 HD2 HIS 12 2HD HIS 12 0.398 -6.370 -1.785 79 HE1 HIS 12 1HE HIS 12 1.287 -8.921 -5.028 80 H SER 13 H SER 13 2.318 -2.020 -2.851 81 HA SER 13 HA SER 13 4.691 -0.906 -4.089 82 HB2 SER 13 2HB SER 13 2.565 0.673 -2.663 83 HB3 SER 13 1HB SER 13 3.385 1.040 -4.182 84 HG SER 13 HG SER 13 1.613 0.203 -4.985 85 H ARG 14 H ARG 14 5.863 0.990 -3.061 86 HA ARG 14 HA ARG 14 6.359 0.445 -0.154 87 HB2 ARG 14 2HB ARG 14 8.173 1.680 -2.250 88 HB3 ARG 14 1HB ARG 14 8.637 1.155 -0.632 89 HG2 ARG 14 2HG ARG 14 7.381 -1.071 -1.836 90 HG3 ARG 14 1HG ARG 14 8.465 -0.403 -3.058 91 HD2 ARG 14 2HD ARG 14 9.749 -0.400 -0.460 92 HD3 ARG 14 1HD ARG 14 9.213 -2.033 -0.894 93 HE ARG 14 HE ARG 14 10.290 -1.417 -3.214 94 HH11 ARG 14 1HH2 ARG 14 11.437 -0.442 -0.081 95 HH12 ARG 14 2HH2 ARG 14 13.074 -0.275 -0.608 96 HH21 ARG 14 1HH1 ARG 14 12.423 -1.208 -3.875 97 HH22 ARG 14 2HH1 ARG 14 13.632 -0.709 -2.740 98 H CYS 15 H CYS 15 4.832 2.600 -2.150 99 HA CYS 15 HA CYS 15 5.687 5.184 -1.452 100 HB2 CYS 15 2HB CYS 15 3.989 4.698 -3.122 101 HB3 CYS 15 1HB CYS 15 2.921 4.020 -1.894 102 H CYS 16 H CYS 16 3.298 3.140 0.278 103 HA CYS 16 HA CYS 16 2.749 4.984 2.383 104 HB2 CYS 16 2HB CYS 16 1.625 2.757 1.617 105 HB3 CYS 16 1HB CYS 16 2.787 1.984 2.701 106 HN1 NH2 17 H2 NH2 17 5.774 4.927 4.239 107 HN2 NH2 17 H1 NH2 17 4.643 5.871 3.394 Start of MODEL 19 1 H1 CYS 1 H CYS 1 0.769 2.709 -7.126 2 HA CYS 1 HA CYS 1 -1.460 3.521 -6.266 3 HB2 CYS 1 2HB CYS 1 -2.494 1.370 -6.284 4 HB3 CYS 1 1HB CYS 1 -1.281 0.698 -5.189 5 H CYS 2 H CYS 2 -1.587 4.663 -4.257 6 HA CYS 2 HA CYS 2 0.744 4.254 -2.412 7 HB2 CYS 2 2HB CYS 2 -0.443 6.649 -3.772 8 HB3 CYS 2 1HB CYS 2 0.332 6.864 -2.201 9 H ASN 3 H ASN 3 -2.680 4.904 -2.764 10 HA ASN 3 HA ASN 3 -3.541 5.963 -0.380 11 HB2 ASN 3 2HB ASN 3 -4.587 4.451 -2.475 12 HB3 ASN 3 1HB ASN 3 -4.973 3.499 -1.037 13 HD21 ASN 3 1HD2 ASN 3 -7.014 4.052 -0.277 14 HD22 ASN 3 2HD2 ASN 3 -7.661 5.621 -0.260 15 H CYS 4 H CYS 4 -2.577 5.538 1.594 16 HA CYS 4 HA CYS 4 -1.471 3.008 2.385 17 HB2 CYS 4 2HB CYS 4 -2.277 5.591 3.696 18 HB3 CYS 4 1HB CYS 4 -1.791 4.225 4.706 19 H SER 5 H SER 5 -4.716 4.027 2.103 20 HA SER 5 HA SER 5 -5.852 2.552 4.334 21 HB2 SER 5 2HB SER 5 -7.148 4.321 3.490 22 HB3 SER 5 1HB SER 5 -6.824 3.882 1.815 23 HG SER 5 HG SER 5 -8.513 2.611 3.699 24 H SER 6 H SER 6 -4.460 1.548 1.406 25 HA SER 6 HA SER 6 -6.088 -0.972 1.387 26 HB2 SER 6 2HB SER 6 -5.529 0.837 -0.614 27 HB3 SER 6 1HB SER 6 -4.283 -0.386 -0.868 28 HG SER 6 HG SER 6 -6.430 -0.707 -1.897 29 H LYS 7 H LYS 7 -5.033 -2.776 2.107 30 HA LYS 7 HA LYS 7 -2.315 -2.764 3.016 31 HB2 LYS 7 2HB LYS 7 -4.120 -4.257 3.822 32 HB3 LYS 7 1HB LYS 7 -4.169 -5.044 2.245 33 HG2 LYS 7 2HG LYS 7 -2.192 -6.171 2.589 34 HG3 LYS 7 1HG LYS 7 -1.518 -4.891 3.599 35 HD2 LYS 7 2HD LYS 7 -3.036 -5.537 5.436 36 HD3 LYS 7 1HD LYS 7 -3.703 -6.823 4.431 37 HE2 LYS 7 2HE LYS 7 -2.053 -8.183 5.181 38 HE3 LYS 7 1HE LYS 7 -0.876 -7.134 4.365 39 HZ1 LYS 7 3HZ LYS 7 -2.031 -6.183 6.875 40 HZ2 LYS 7 1HZ LYS 7 -0.474 -5.947 6.245 41 HZ3 LYS 7 2HZ LYS 7 -0.879 -7.426 6.978 42 H TRP 8 H TRP 8 -3.832 -3.978 0.026 43 HA TRP 8 HA TRP 8 -1.606 -5.251 -1.159 44 HB2 TRP 8 2HB TRP 8 -3.902 -5.310 -2.022 45 HB3 TRP 8 1HB TRP 8 -3.837 -3.579 -2.368 46 HD1 TRP 8 HD TRP 8 -2.259 -6.904 -3.471 47 HE1 TRP 8 1HE TRP 8 -1.349 -6.621 -5.868 48 HE3 TRP 8 3HE TRP 8 -3.082 -1.908 -4.146 49 HZ2 TRP 8 2HZ TRP 8 -1.013 -4.553 -7.811 50 HZ3 TRP 8 3HZ TRP 8 -2.456 -0.809 -6.278 51 HH2 TRP 8 HH TRP 8 -1.426 -2.124 -8.110 52 H CYS 9 H CYS 9 -2.580 -1.823 -1.254 53 HA CYS 9 HA CYS 9 -0.482 -0.898 -2.959 54 HB2 CYS 9 2HB CYS 9 -2.091 0.421 -0.763 55 HB3 CYS 9 1HB CYS 9 -1.116 1.303 -1.936 56 H ARG 10 H ARG 10 -0.703 -1.227 0.584 57 HA ARG 10 HA ARG 10 1.889 -0.039 1.109 58 HB2 ARG 10 2HB ARG 10 -0.082 -1.753 2.643 59 HB3 ARG 10 1HB ARG 10 1.388 -1.108 3.368 60 HG2 ARG 10 2HG ARG 10 0.671 1.113 3.163 61 HG3 ARG 10 1HG ARG 10 -0.503 0.718 1.912 62 HD2 ARG 10 2HD ARG 10 -1.434 1.194 4.282 63 HD3 ARG 10 1HD ARG 10 -1.994 -0.292 3.491 64 HE ARG 10 HE ARG 10 0.428 -0.840 4.925 65 HH11 ARG 10 1HH2 ARG 10 -2.917 -0.102 5.366 66 HH12 ARG 10 2HH2 ARG 10 -3.039 -0.954 6.867 67 HH21 ARG 10 1HH1 ARG 10 0.281 -1.957 6.878 68 HH22 ARG 10 2HH1 ARG 10 -1.230 -2.004 7.724 69 H ASP 11 H ASP 11 0.695 -3.330 0.578 70 HA ASP 11 HA ASP 11 3.245 -4.575 1.339 71 HB2 ASP 11 2HB ASP 11 0.504 -5.343 0.511 72 HB3 ASP 11 1HB ASP 11 1.773 -6.493 0.089 73 H HIS 12 H HIS 12 1.369 -4.365 -1.717 74 HA HIS 12 HA HIS 12 3.554 -5.379 -3.328 75 HB2 HIS 12 2HB HIS 12 0.904 -4.019 -3.831 76 HB3 HIS 12 1HB HIS 12 1.975 -4.468 -5.162 77 HD1 HIS 12 1HD HIS 12 2.122 -6.931 -5.785 78 HD2 HIS 12 2HD HIS 12 -0.076 -6.291 -2.301 79 HE1 HIS 12 1HE HIS 12 1.034 -9.144 -5.209 80 H SER 13 H SER 13 2.919 -2.308 -1.952 81 HA SER 13 HA SER 13 5.029 -1.102 -3.695 82 HB2 SER 13 2HB SER 13 2.963 0.800 -2.951 83 HB3 SER 13 1HB SER 13 3.565 0.389 -4.557 84 HG SER 13 HG SER 13 1.473 -0.765 -3.064 85 H ARG 14 H ARG 14 6.281 0.508 -2.613 86 HA ARG 14 HA ARG 14 6.046 0.445 0.362 87 HB2 ARG 14 2HB ARG 14 8.270 1.333 -1.503 88 HB3 ARG 14 1HB ARG 14 8.402 1.161 0.247 89 HG2 ARG 14 2HG ARG 14 7.516 -1.289 -0.272 90 HG3 ARG 14 1HG ARG 14 8.212 -0.957 -1.858 91 HD2 ARG 14 2HD ARG 14 10.116 -0.051 0.041 92 HD3 ARG 14 1HD ARG 14 9.587 -1.659 0.576 93 HE ARG 14 HE ARG 14 10.045 -1.521 -2.300 94 HH11 ARG 14 1HH2 ARG 14 11.451 -1.945 0.825 95 HH12 ARG 14 2HH2 ARG 14 12.778 -2.891 0.242 96 HH21 ARG 14 1HH1 ARG 14 11.776 -2.749 -3.073 97 HH22 ARG 14 2HH1 ARG 14 12.965 -3.342 -1.962 98 H CYS 15 H CYS 15 4.346 2.191 -1.402 99 HA CYS 15 HA CYS 15 5.382 4.908 -1.164 100 HB2 CYS 15 2HB CYS 15 3.727 3.906 -2.859 101 HB3 CYS 15 1HB CYS 15 2.519 4.022 -1.578 102 H CYS 16 H CYS 16 3.946 2.724 1.020 103 HA CYS 16 HA CYS 16 2.873 4.930 2.733 104 HB2 CYS 16 2HB CYS 16 1.561 2.821 1.961 105 HB3 CYS 16 1HB CYS 16 2.547 1.956 3.143 106 HN1 NH2 17 H2 NH2 17 5.537 4.615 5.035 107 HN2 NH2 17 H1 NH2 17 4.475 5.636 4.191 Start of MODEL 20 1 H1 CYS 1 H CYS 1 -1.595 1.199 -7.210 2 HA CYS 1 HA CYS 1 -2.070 3.448 -6.573 3 HB2 CYS 1 2HB CYS 1 -3.817 3.806 -5.016 4 HB3 CYS 1 1HB CYS 1 -4.226 2.257 -5.756 5 H CYS 2 H CYS 2 -1.827 4.690 -4.185 6 HA CYS 2 HA CYS 2 0.627 3.518 -2.922 7 HB2 CYS 2 2HB CYS 2 0.343 5.817 -4.548 8 HB3 CYS 2 1HB CYS 2 0.588 6.406 -2.901 9 H ASN 3 H ASN 3 -2.368 5.311 -2.529 10 HA ASN 3 HA ASN 3 -2.234 6.463 -0.026 11 HB2 ASN 3 2HB ASN 3 -4.643 5.504 0.191 12 HB3 ASN 3 1HB ASN 3 -4.285 6.525 -1.205 13 HD21 ASN 3 1HD2 ASN 3 -5.124 3.269 -0.200 14 HD22 ASN 3 2HD2 ASN 3 -5.227 2.607 -1.760 15 H CYS 4 H CYS 4 -2.763 5.641 2.141 16 HA CYS 4 HA CYS 4 -1.491 3.005 2.643 17 HB2 CYS 4 2HB CYS 4 -2.250 5.450 4.242 18 HB3 CYS 4 1HB CYS 4 -1.748 3.960 5.048 19 H SER 5 H SER 5 -4.501 3.791 1.809 20 HA SER 5 HA SER 5 -6.001 2.514 4.006 21 HB2 SER 5 2HB SER 5 -6.523 4.446 2.140 22 HB3 SER 5 1HB SER 5 -7.271 3.043 1.385 23 HG SER 5 HG SER 5 -8.699 2.948 2.960 24 H SER 6 H SER 6 -4.658 1.664 0.879 25 HA SER 6 HA SER 6 -6.160 -0.900 0.804 26 HB2 SER 6 2HB SER 6 -4.728 0.891 -1.033 27 HB3 SER 6 1HB SER 6 -4.404 -0.817 -1.331 28 HG SER 6 HG SER 6 -6.239 -0.460 -2.423 29 H LYS 7 H LYS 7 -5.258 -2.545 1.967 30 HA LYS 7 HA LYS 7 -2.620 -2.653 3.005 31 HB2 LYS 7 2HB LYS 7 -4.984 -4.323 2.743 32 HB3 LYS 7 1HB LYS 7 -3.517 -5.288 2.583 33 HG2 LYS 7 2HG LYS 7 -3.955 -5.249 4.914 34 HG3 LYS 7 1HG LYS 7 -2.679 -4.054 4.680 35 HD2 LYS 7 2HD LYS 7 -4.014 -2.346 5.322 36 HD3 LYS 7 1HD LYS 7 -5.365 -2.931 4.348 37 HE2 LYS 7 2HE LYS 7 -6.265 -4.152 6.087 38 HE3 LYS 7 1HE LYS 7 -4.675 -4.509 6.791 39 HZ1 LYS 7 3HZ LYS 7 -6.330 -2.621 7.732 40 HZ2 LYS 7 1HZ LYS 7 -5.372 -1.700 6.680 41 HZ3 LYS 7 2HZ LYS 7 -4.644 -2.589 7.930 42 H TRP 8 H TRP 8 -3.963 -4.125 0.029 43 HA TRP 8 HA TRP 8 -1.687 -5.510 -0.879 44 HB2 TRP 8 2HB TRP 8 -3.811 -5.704 -1.986 45 HB3 TRP 8 1HB TRP 8 -3.871 -3.967 -2.305 46 HD1 TRP 8 HD TRP 8 -1.887 -7.107 -3.317 47 HE1 TRP 8 1HE TRP 8 -0.883 -6.716 -5.660 48 HE3 TRP 8 3HE TRP 8 -3.236 -2.235 -4.058 49 HZ2 TRP 8 2HZ TRP 8 -0.677 -4.618 -7.590 50 HZ3 TRP 8 3HZ TRP 8 -2.622 -1.068 -6.156 51 HH2 TRP 8 HH TRP 8 -1.346 -2.252 -7.920 52 H CYS 9 H CYS 9 -2.640 -2.178 -1.795 53 HA CYS 9 HA CYS 9 -0.393 -1.400 -3.249 54 HB2 CYS 9 2HB CYS 9 -2.330 -0.080 -1.394 55 HB3 CYS 9 1HB CYS 9 -0.957 0.868 -1.963 56 H ARG 10 H ARG 10 -0.827 -1.078 0.292 57 HA ARG 10 HA ARG 10 1.776 -0.114 0.888 58 HB2 ARG 10 2HB ARG 10 -0.276 -1.737 2.420 59 HB3 ARG 10 1HB ARG 10 1.146 -1.013 3.166 60 HG2 ARG 10 2HG ARG 10 0.436 1.201 2.609 61 HG3 ARG 10 1HG ARG 10 -0.818 0.597 1.530 62 HD2 ARG 10 2HD ARG 10 -1.675 1.399 3.778 63 HD3 ARG 10 1HD ARG 10 -2.092 -0.287 3.417 64 HE ARG 10 HE ARG 10 0.236 -0.679 4.685 65 HH11 ARG 10 1HH2 ARG 10 -2.374 1.476 5.432 66 HH12 ARG 10 2HH2 ARG 10 -1.999 1.529 7.119 67 HH21 ARG 10 1HH1 ARG 10 0.704 -0.618 6.873 68 HH22 ARG 10 2HH1 ARG 10 -0.268 0.345 7.935 69 H ASP 11 H ASP 11 0.567 -3.394 0.360 70 HA ASP 11 HA ASP 11 3.021 -4.672 1.345 71 HB2 ASP 11 2HB ASP 11 0.325 -5.352 0.672 72 HB3 ASP 11 1HB ASP 11 1.398 -6.376 -0.281 73 H HIS 12 H HIS 12 1.489 -4.131 -1.848 74 HA HIS 12 HA HIS 12 3.767 -5.282 -3.289 75 HB2 HIS 12 2HB HIS 12 1.122 -4.010 -3.887 76 HB3 HIS 12 1HB HIS 12 2.317 -4.087 -5.186 77 HD1 HIS 12 1HD HIS 12 1.668 -6.049 -6.594 78 HD2 HIS 12 2HD HIS 12 1.420 -6.920 -2.526 79 HE1 HIS 12 1HE HIS 12 1.085 -8.507 -6.422 80 H SER 13 H SER 13 2.860 -2.158 -2.079 81 HA SER 13 HA SER 13 4.973 -0.852 -3.758 82 HB2 SER 13 2HB SER 13 2.895 0.593 -2.135 83 HB3 SER 13 1HB SER 13 3.660 1.083 -3.648 84 HG SER 13 HG SER 13 1.506 0.364 -3.953 85 H ARG 14 H ARG 14 5.566 1.339 -2.247 86 HA ARG 14 HA ARG 14 6.152 0.471 0.529 87 HB2 ARG 14 2HB ARG 14 8.181 0.985 -1.656 88 HB3 ARG 14 1HB ARG 14 8.609 1.028 0.054 89 HG2 ARG 14 2HG ARG 14 7.757 -1.284 0.317 90 HG3 ARG 14 1HG ARG 14 7.376 -1.328 -1.405 91 HD2 ARG 14 2HD ARG 14 9.700 -1.154 -2.015 92 HD3 ARG 14 1HD ARG 14 10.168 -0.784 -0.343 93 HE ARG 14 HE ARG 14 8.840 -3.194 -0.109 94 HH11 ARG 14 1HH2 ARG 14 11.424 -1.989 -2.059 95 HH12 ARG 14 2HH2 ARG 14 12.218 -3.522 -2.181 96 HH21 ARG 14 1HH1 ARG 14 9.865 -5.200 -0.264 97 HH22 ARG 14 2HH1 ARG 14 11.337 -5.341 -1.166 98 H CYS 15 H CYS 15 4.906 2.792 -1.299 99 HA CYS 15 HA CYS 15 6.389 5.131 -0.307 100 HB2 CYS 15 2HB CYS 15 4.815 6.331 -1.690 101 HB3 CYS 15 1HB CYS 15 5.287 4.881 -2.571 102 H CYS 16 H CYS 16 4.221 3.041 1.097 103 HA CYS 16 HA CYS 16 2.767 5.151 2.625 104 HB2 CYS 16 2HB CYS 16 1.461 3.338 1.636 105 HB3 CYS 16 1HB CYS 16 2.492 2.134 2.415 106 HN1 NH2 17 H2 NH2 17 5.108 4.779 5.295 107 HN2 NH2 17 H1 NH2 17 4.491 5.824 4.110