*HEADER TOXIN 20-JUN-08 SMS20025 *TITLE NMR SOLUTION STRUCTURE OF MU-CONOTOXIN SIIIA *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: MU-CONOTOXIN SIIIA; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: CONUS STRIATUS; *SOURCE 4 ORGANISM_COMMON: STRIATED CONE; *SOURCE 5 ORGANISM_TAXID: 6493; *SOURCE 6 OTHER_DETAILS: SYNTHESIZED USING BOC CHEMISTRY *KEYWDS CONOTOXIN, CYSTEINE KNOT, TOXIN, SODIUM CHANNEL *EXPDTA SOLUTION NMR *NUMMDL 17 *AUTHOR R.J.LEWIS, C.I.SCHROEDER !S3A.tbl proton from proton to distance corr ! raw dist correction assign (resid 2 and name HB2 ) (resid 2 and name HD21 ) 0.00 0.00 4.20 ! 3.18 assign (resid 2 and name HB1 ) (resid 2 and name HD21 ) 0.00 0.00 4.20 ! 3.32 assign (resid 2 and name HA ) (resid 2 and name HD21 ) 0.00 0.00 5.46 ! 5.46 assign (resid 5 and name HD22 ) (resid 2 and name HD21 ) 0.00 0.00 6.56 ! 4.56 2 assign (resid 2 and name HB1 ) (resid 2 and name HD22 ) 0.00 0.00 4.20 ! 3.95 assign (resid 2 and name HB2 ) (resid 2 and name HD22 ) 0.00 0.00 4.20 ! 4.17 assign (resid 2 and name HD21 ) (resid 2 and name HD22 ) 0.00 0.00 1.89 ! 1.89 0 assign (resid 5 and name HB2 ) (resid 2 and name HD22 ) 0.00 0.00 6.00 ! 4.86 1 assign (resid 5 and name HB1 ) (resid 2 and name HD22 ) 0.00 0.00 6.00 ! 5.12 1 assign (resid 2 and name HD21 ) (resid 4 and name HN ) 0.00 0.00 6.00 ! 5 1 assign (resid 2 and name HB2 ) (resid 4 and name HN ) 0.00 0.00 5.50 ! 5.29 assign (resid 2 and name HB1 ) (resid 4 and name HN ) 0.00 0.00 5.50 ! 5.16 assign (resid 3 and name HB* ) (resid 4 and name HN ) 0.00 0.00 4.00 ! 2.84 1 assign (resid 3 and name HA ) (resid 4 and name HN ) 0.00 0.00 3.65 ! 3.65 assign (resid 4 and name HB2 ) (resid 4 and name HN ) 0.00 0.00 3.50 ! 2.66 TS assign (resid 4 and name HB1 ) (resid 4 and name HN ) 0.00 0.00 3.50 ! 3.11 TS assign (resid 4 and name HA ) (resid 4 and name HN ) 0.00 0.00 3.12 ! 3.12 assign (resid 7 and name HN ) (resid 4 and name HN ) 0.00 0.00 5.08 ! 5.08 assign (resid 17 and name HB* ) (resid 4 and name HN ) 0.00 0.00 6.30 ! 4.8 1.5 assign (resid 2 and name HB* ) (resid 5 and name HD21 ) 0.00 0.00 7.00 ! 6 1 assign (resid 5 and name HB* ) (resid 5 and name HD21 ) 0.00 0.00 4.04 ! 3.04 1 assign (resid 5 and name HD22 ) (resid 5 and name HD21 ) 0.00 0.00 1.87 ! 1.87 0 assign (resid 2 and name HB* ) (resid 5 and name HD22 ) 0.00 0.00 7.00 ! 6 1 assign (resid 5 and name HB* ) (resid 5 and name HD22 ) 0.00 0.00 4.83 ! 3.83 1 assign (resid 4 and name HA ) (resid 5 and name HN ) 0.00 0.00 3.50 ! 3.3 assign (resid 4 and name HN ) (resid 5 and name HN ) 0.00 0.00 5.00 ! 5 0 assign (resid 4 and name HB1 ) (resid 5 and name HN ) 0.00 0.00 5.00 ! 3.62 assign (resid 5 and name HB* ) (resid 5 and name HN ) 0.00 0.00 3.79 ! 2.79 1 assign (resid 7 and name HN ) (resid 5 and name HN ) 0.00 0.00 3.61 ! 3.61 assign (resid 4 and name HA ) (resid 6 and name HN ) 0.00 0.00 4.25 ! 4.25 assign (resid 4 and name HN ) (resid 6 and name HN ) 0.00 0.00 5.00 ! 5 0 assign (resid 5 and name HA ) (resid 6 and name HN ) 0.00 0.00 5.00 ! 5 0 assign (resid 5 and name HN ) (resid 6 and name HN ) 0.00 0.00 2.88 ! 2.88 assign (resid 5 and name HB* ) (resid 6 and name HN ) 0.00 0.00 4.67 ! 3.67 1 assign (resid 6 and name HA2 ) (resid 6 and name HN ) 0.00 0.00 3.50 ! 2.39 assign (resid 6 and name HA1 ) (resid 6 and name HN ) 0.00 0.00 3.50 ! 2.59 assign (resid 7 and name HN ) (resid 6 and name HN ) 0.00 0.00 2.70 ! 2.7 assign (resid 4 and name HA ) (resid 7 and name HN ) 0.00 0.00 5.00 ! 5 0 assign (resid 5 and name HA ) (resid 7 and name HN ) 0.00 0.00 5.00 ! 5 0 assign (resid 5 and name HB1 ) (resid 7 and name HN ) 0.00 0.00 6.00 ! 6 assign (resid 5 and name HB2 ) (resid 7 and name HN ) 0.00 0.00 6.00 ! 6 assign (resid 6 and name HA1 ) (resid 7 and name HN ) 0.00 0.00 5.00 ! 5 assign (resid 6 and name HA2 ) (resid 7 and name HN ) 0.00 0.00 5.00 ! 5 assign (resid 7 and name HA1 ) (resid 7 and name HN ) 0.00 0.00 3.50 ! 3.5 0 assign (resid 7 and name HA2 ) (resid 7 and name HN ) 0.00 0.00 3.50 ! 3.5 0 assign (resid 8 and name HB2 ) (resid 7 and name HN ) 0.00 0.00 6.00 ! 6 0 assign (resid 8 and name HB1 ) (resid 7 and name HN ) 0.00 0.00 6.00 ! 6 0 assign (resid 4 and name HA ) (resid 8 and name HN ) 0.00 0.00 6.00 ! 6 0 assign (resid 6 and name HA2 ) (resid 8 and name HN ) 0.00 0.00 4.50 ! 4.08 4.5 TS assign (resid 6 and name HA1 ) (resid 8 and name HN ) 0.00 0.00 4.50 ! 4.44 4.5 TS assign (resid 7 and name HN ) (resid 8 and name HN ) 0.00 0.00 2.73 ! 2.73 assign (resid 7 and name HA* ) (resid 8 and name HN ) 0.00 0.00 4.32 ! 3.32 1 assign (resid 8 and name HB2 ) (resid 8 and name HN ) 0.00 0.00 3.50 ! 2.61 assign (resid 8 and name HB1 ) (resid 8 and name HN ) 0.00 0.00 3.50 ! 2.84 assign (resid 9 and name HN ) (resid 8 and name HN ) 0.00 0.00 3.00 ! 2.78 assign (resid 10 and name HN ) (resid 8 and name HN ) 0.00 0.00 4.68 ! 4.68 assign (resid 7 and name HA2 ) (resid 9 and name HN ) 0.00 0.00 6.00 ! 5 1 assign (resid 7 and name HA1 ) (resid 9 and name HN ) 0.00 0.00 6.00 ! 5 1 assign (resid 8 and name HA ) (resid 9 and name HN ) 0.00 0.00 3.50 ! 3.09 assign (resid 8 and name HB1 ) (resid 9 and name HN ) 0.00 0.00 5.00 ! 4.08 assign (resid 8 and name HB2 ) (resid 9 and name HN ) 0.00 0.00 5.00 ! 4.24 assign (resid 9 and name HA ) (resid 9 and name HN ) 0.00 0.00 2.91 ! 2.91 assign (resid 9 and name HB* ) (resid 9 and name HN ) 0.00 0.00 4.50 ! 2.83 assign (resid 10 and name HA ) (resid 9 and name HN ) 0.00 0.00 6.00 ! 6 0 assign (resid 10 and name HN ) (resid 9 and name HN ) 0.00 0.00 2.70 ! 2.7 assign (resid 7 and name HN ) (resid 10 and name HN ) 0.00 0.00 6.00 ! 6 0 assign (resid 7 and name HA* ) (resid 10 and name HN ) 0.00 0.00 4.46 ! 3.46 1 assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.00 0.00 5.00 ! 5 0 assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.00 0.00 5.09 ! 4.09 1 assign (resid 10 and name HB* ) (resid 10 and name HN ) 0.00 0.00 4.50 ! 2.77 assign (resid 10 and name HA ) (resid 10 and name HN ) 0.00 0.00 2.93 ! 2.93 assign (resid 13 and name HB* ) (resid 10 and name HN ) 0.00 0.00 4.13 ! 3.13 1 assign (resid 10 and name HB2 ) (resid 10 and name OH ) 0.00 0.00 6.00 ! 5.27 assign (resid 10 and name HA ) (resid 11 and name HN ) 0.00 0.00 2.70 ! 2.25 assign (resid 10 and name HB1 ) (resid 11 and name HN ) 0.00 0.00 3.50 ! 3 assign (resid 10 and name HB2 ) (resid 11 and name HN ) 0.00 0.00 3.56 ! 3.56 assign (resid 10 and name HN ) (resid 11 and name HN ) 0.00 0.00 4.58 ! 4.58 assign (resid 11 and name HB1 ) (resid 11 and name HN ) 0.00 0.00 3.50 ! 2.26 1 assign (resid 11 and name HA ) (resid 11 and name HN ) 0.00 0.00 2.96 ! 2.96 assign (resid 11 and name HB2 ) (resid 11 and name HN ) 0.00 0.00 3.50 ! 3.48 1 assign (resid 11 and name HG* ) (resid 11 and name HN ) 0.00 0.00 5.89 ! 4.89 1 assign (resid 11 and name HD2 ) (resid 11 and name HN ) 0.00 0.00 6.00 ! 6 0 assign (resid 11 and name HD1 ) (resid 11 and name HN ) 0.00 0.00 5.78 ! 4.78 1 assign (resid 12 and name HN ) (resid 11 and name HN ) 0.00 0.00 3.08 ! 3.08 assign (resid 12 and name HB1 ) (resid 11 and name HN ) 0.00 0.00 5.92 ! 5.92 assign (resid 12 and name HB2 ) (resid 11 and name HN ) 0.00 0.00 5.63 ! 5.63 assign (resid 12 and name HB1 ) (resid 11 and name HN ) 0.00 0.00 6.00 ! 6 0 assign (resid 12 and name HB2 ) (resid 11 and name HN ) 0.00 0.00 6.00 ! 6 0 assign (resid 13 and name HN ) (resid 11 and name HN ) 0.00 0.00 5.52 ! 5.52 assign (resid 14 and name HN ) (resid 11 and name HN ) 0.00 0.00 5.00 ! 4.98 TS 0.5 assign (resid 11 and name HB* ) (resid 12 and name HD1 ) 0.00 0.00 8.50 ! 7 1.5 assign (resid 11 and name HD* ) (resid 12 and name HD1 ) 0.00 0.00 8.50 ! 7 1.5 assign (resid 12 and name HB1 ) (resid 12 and name HD1 ) 0.00 0.00 4.00 ! 2.8 0.5 assign (resid 12 and name HB2 ) (resid 12 and name HD1 ) 0.00 0.00 4.00 ! 3.08 0.5 assign (resid 12 and name HA ) (resid 12 and name HD1 ) 0.00 0.00 3.88 ! 3.38 0.5 assign (resid 16 and name H4 ) (resid 12 and name HD1 ) 0.00 0.00 5.02 ! 4.02 1 assign (resid 16 and name HB2 ) (resid 12 and name HD1 ) 0.00 0.00 8.20 ! 7.7 0.5 assign (resid 12 and name HD1 ) (resid 12 and name HE1 ) 0.00 0.00 2.57 ! 2.57 1 assign (resid 12 and name HZ2 ) (resid 12 and name HE1 ) 0.00 0.00 3.12 ! 3.12 1 assign (resid 12 and name HB2 ) (resid 12 and name HE1 ) 0.00 0.00 6.50 ! 6 0.5 assign (resid 12 and name HA ) (resid 12 and name HE1 ) 0.00 0.00 6.50 ! 6 0.5 assign (resid 16 and name HB1 ) (resid 12 and name HE1 ) 0.00 0.00 6.50 ! 6 0.5 assign (resid 12 and name HZ3 ) (resid 12 and name HE3 ) 0.00 0.00 2.48 ! 2.48 1 assign (resid 12 and name HB2 ) (resid 12 and name HE3 ) 0.00 0.00 4.00 ! 2.83 0.5 assign (resid 12 and name HB1 ) (resid 12 and name HE3 ) 0.00 0.00 4.00 ! 3.1 0.5 assign (resid 12 and name HH2 ) (resid 12 and name HE3 ) 0.00 0.00 4.65 ! 3.65 1 assign (resid 12 and name HA ) (resid 12 and name HE3 ) 0.00 0.00 4.09 ! 3.59 0.5 assign (resid 12 and name HB1 ) (resid 12 and name HE3 ) 0.00 0.00 6.50 ! 6 0.5 assign (resid 13 and name HA ) (resid 12 and name HE3 ) 0.00 0.00 3.23 ! 2.73 0.5 assign (resid 13 and name HB* ) (resid 12 and name HE3 ) 0.00 0.00 5.25 ! 3.75 1.5 assign (resid 16 and name HB2 ) (resid 12 and name HE3 ) 0.00 0.00 5.50 ! 4.46 0.5 assign (resid 16 and name HB1 ) (resid 12 and name HE3 ) 0.00 0.00 5.50 ! 4.71 0.5 assign (resid 16 and name H4 ) (resid 12 and name HE3 ) 0.00 0.00 6.29 ! 5.29 1 assign (resid 17 and name HB* ) (resid 12 and name HE3 ) 0.00 0.00 6.29 ! 4.29 2 assign (resid 16 and name HB2 ) (resid 12 and name HH2 ) 0.00 0.00 5.00 ! 4.27 0.5 assign (resid 16 and name HB1 ) (resid 12 and name HH2 ) 0.00 0.00 5.00 ! 4.16 0.5 assign (resid 17 and name HB* ) (resid 12 and name HH2 ) 0.00 0.00 7.61 ! 5.61 2 assign (resid 19 and name HA ) (resid 12 and name HH2 ) 0.00 0.00 6.50 ! 6.0 TS assign (resid 10 and name HA ) (resid 12 and name HN ) 0.00 0.00 5.00 ! 4.01 assign (resid 10 and name HB1 ) (resid 12 and name HN ) 0.00 0.00 4.21 ! 4.21 assign (resid 11 and name HB* ) (resid 12 and name HN ) 0.00 0.00 3.60 ! 2.6 1 assign (resid 11 and name HA ) (resid 12 and name HN ) 0.00 0.00 3.72 ! 3.72 assign (resid 11 and name HG* ) (resid 12 and name HN ) 0.00 0.00 4.76 ! 3.76 1 assign (resid 11 and name HD2 ) (resid 12 and name HN ) 0.00 0.00 4.99 ! 4.99 assign (resid 11 and name HD1 ) (resid 12 and name HN ) 0.00 0.00 5.69 ! 5.69 assign (resid 12 and name HB1 ) (resid 12 and name HN ) 0.00 0.00 3.00 ! 2.49 assign (resid 12 and name HB2 ) (resid 12 and name HN ) 0.00 0.00 3.00 ! 2.58 assign (resid 12 and name HA ) (resid 12 and name HN ) 0.00 0.00 2.90 ! 2.68 assign (resid 12 and name HD1 ) (resid 12 and name HN ) 0.00 0.00 5.42 ! 4.92 0.5 assign (resid 12 and name HE3 ) (resid 12 and name HN ) 0.00 0.00 5.31 ! 4.81 0.5 assign (resid 13 and name HN ) (resid 12 and name HN ) 0.00 0.00 2.95 ! 2.95 assign (resid 13 and name HB* ) (resid 12 and name HN ) 0.00 0.00 5.20 ! 4.2 1 assign (resid 14 and name HN ) (resid 12 and name HN ) 0.00 0.00 4.43 ! 4.43 assign (resid 16 and name HB1 ) (resid 12 and name HZ3 ) 0.00 0.00 6.00 ! 5.06 0.5 assign (resid 16 and name HB2 ) (resid 12 and name HZ3 ) 0.00 0.00 6.00 ! 5.47 0.5 assign (resid 17 and name HB* ) (resid 12 and name HZ3 ) 0.00 0.00 5.86 ! 3.86 2 assign (resid 19 and name HA ) (resid 12 and name HZ3 ) 0.00 0.00 6.82 ! 6.32 0.5 assign (resid 16 and name HB1 ) (resid 12 and name HZ2 ) 0.00 0.00 6.50 ! vw assign (resid 16 and name HB2 ) (resid 12 and name HZ2 ) 0.00 0.00 6.50 ! vw assign (resid 10 and name HB* ) (resid 13 and name HN ) 0.00 0.00 4.81 ! 3.81 1 assign (resid 10 and name HA ) (resid 13 and name HN ) 0.00 0.00 5.15 ! 5.15 assign (resid 11 and name HA ) (resid 13 and name HN ) 0.00 0.00 4.71 ! 4.71 assign (resid 12 and name HB2 ) (resid 13 and name HN ) 0.00 0.00 4.00 ! 2.86 assign (resid 12 and name HB1 ) (resid 13 and name HN ) 0.00 0.00 4.00 ! 3.27 assign (resid 12 and name HA ) (resid 13 and name HN ) 0.00 0.00 3.50 ! 3.3 assign (resid 12 and name HE3 ) (resid 13 and name HN ) 0.00 0.00 4.13 ! 3.63 0.5 assign (resid 12 and name HD1 ) (resid 13 and name HN ) 0.00 0.00 6.00 ! 4.9 0.5 assign (resid 13 and name HB* ) (resid 13 and name HN ) 0.00 0.00 3.36 ! 2.36 1 assign (resid 13 and name HA ) (resid 13 and name HN ) 0.00 0.00 3.04 ! 3.04 assign (resid 14 and name HA ) (resid 13 and name HN ) 0.00 0.00 6.00 ! 6 0 assign (resid 14 and name HB* ) (resid 13 and name HN ) 0.00 0.00 6.00 ! 4.08 1 assign (resid 14 and name HG* ) (resid 13 and name HN ) 0.00 0.00 5.88 ! 4.88 1 assign (resid 16 and name HN ) (resid 13 and name HN ) 0.00 0.00 5.48 ! 5.48 assign (resid 17 and name HB* ) (resid 13 and name HN ) 0.00 0.00 7.50 ! 6 1.5 assign (resid 11 and name HA ) (resid 14 and name HE ) 0.00 0.00 6.00 ! 6 0 assign (resid 11 and name HG* ) (resid 14 and name HE ) 0.00 0.00 7.00 ! 6 1 assign (resid 14 and name HB1 ) (resid 14 and name HE ) 0.00 0.00 4.00 ! 3.06 1 assign (resid 14 and name HD2 ) (resid 14 and name HE ) 0.00 0.00 5.00 ! 5 0 assign (resid 14 and name HD1 ) (resid 14 and name HE ) 0.00 0.00 5.00 ! 3.17 assign (resid 14 and name HG* ) (resid 14 and name HE ) 0.00 0.00 4.58 ! 3.58 1 assign (resid 14 and name HB2 ) (resid 14 and name HE ) 0.00 0.00 4.00 ! 3.54 assign (resid 14 and name HA ) (resid 14 and name HE ) 0.00 0.00 4.31 ! 4.31 assign (resid 11 and name HG* ) (resid 14 and name HH** ) 0.00 0.00 8.00 ! 6 2 assign (resid 14 and name HD1 ) (resid 14 and name HH11 ) 0.00 0.00 5.00 ! 3.86 assign (resid 14 and name HG* ) (resid 14 and name HH11 ) 0.00 0.00 5.56 ! 4.56 1 assign (resid 14 and name HD2 ) (resid 14 and name HH11 ) 0.00 0.00 5.00 ! 4.89 assign (resid 14 and name HA ) (resid 14 and name HH11 ) 0.00 0.00 5.93 ! 5.93 assign (resid 14 and name HG* ) (resid 14 and name HH12 ) 0.00 0.00 5.66 ! 4.66 1 assign (resid 14 and name HD1 ) (resid 14 and name HH12 ) 0.00 0.00 4.50 ! 4.23 assign (resid 14 and name HD2 ) (resid 14 and name HH12 ) 0.00 0.00 4.50 ! 3.98 assign (resid 7 and name HA* ) (resid 14 and name HN ) 0.00 0.00 6.31 ! 5.31 1 assign (resid 10 and name HN ) (resid 14 and name HN ) 0.00 0.00 6.00 ! 6 0 assign (resid 11 and name HG* ) (resid 14 and name HN ) 0.00 0.00 6.50 ! 5.5 1 assign (resid 12 and name HA ) (resid 14 and name HN ) 0.00 0.00 4.24 ! 4.24 assign (resid 13 and name HB* ) (resid 14 and name HN ) 0.00 0.00 3.69 ! 2.69 1 assign (resid 13 and name HN ) (resid 14 and name HN ) 0.00 0.00 2.83 ! 2.83 assign (resid 13 and name HA ) (resid 14 and name HN ) 0.00 0.00 3.72 ! 3.72 assign (resid 14 and name HB1 ) (resid 14 and name HN ) 0.00 0.00 5.00 ! 2.36 assign (resid 14 and name HA ) (resid 14 and name HN ) 0.00 0.00 2.88 ! 2.88 assign (resid 14 and name HD2 ) (resid 14 and name HN ) 0.00 0.00 5.00 ! 2.89 assign (resid 14 and name HG* ) (resid 14 and name HN ) 0.00 0.00 4.25 ! 3.25 1 assign (resid 14 and name HB2 ) (resid 14 and name HN ) 0.00 0.00 5.00 ! 2.75 assign (resid 15 and name HN ) (resid 14 and name HN ) 0.00 0.00 2.87 ! 2.87 assign (resid 15 and name HB1 ) (resid 14 and name HN ) 0.00 0.00 5.00 ! 5 assign (resid 16 and name HN ) (resid 14 and name HN ) 0.00 0.00 4.45 ! 4.45 assign (resid 14 and name HH11 ) (resid 14 and name NE ) 0.00 0.00 3.13 ! 3.13 assign (resid 14 and name HH12 ) (resid 14 and name NE ) 0.00 0.00 4.37 ! 4.37 assign (resid 11 and name HG* ) (resid 15 and name HN ) 0.00 0.00 5.77 ! 4.77 1 assign (resid 11 and name HA ) (resid 15 and name HN ) 0.00 0.00 6.00 ! 6 0 assign (resid 12 and name HA ) (resid 15 and name HN ) 0.00 0.00 5.00 ! 5 0 assign (resid 13 and name HA ) (resid 15 and name HN ) 0.00 0.00 4.35 ! 4.35 assign (resid 14 and name HB* ) (resid 15 and name HN ) 0.00 0.00 3.92 ! 2.92 1 assign (resid 14 and name HA ) (resid 15 and name HN ) 0.00 0.00 3.63 ! 3.63 assign (resid 14 and name HG* ) (resid 15 and name HN ) 0.00 0.00 5.46 ! 4.46 1 assign (resid 14 and name HD1 ) (resid 15 and name HN ) 0.00 0.00 5.00 ! 4.68 assign (resid 14 and name HD2 ) (resid 15 and name HN ) 0.00 0.00 5.00 ! 4.95 assign (resid 15 and name HB1 ) (resid 15 and name HN ) 0.00 0.00 3.50 ! 2.57 assign (resid 15 and name HB2 ) (resid 15 and name HN ) 0.00 0.00 3.50 ! 2.66 assign (resid 15 and name HA ) (resid 15 and name HN ) 0.00 0.00 2.90 ! 2.82 assign (resid 16 and name HN ) (resid 15 and name HN ) 0.00 0.00 2.78 ! 2.78 assign (resid 16 and name H4 ) (resid 15 and name HN ) 0.00 0.00 5.63 ! 5.13 0.5 assign (resid 12 and name HB2 ) (resid 16 and name H2 ) 0.00 0.00 7.16 ! 6.66 0.5 assign (resid 12 and name HB1 ) (resid 16 and name H2 ) 0.00 0.00 7.16 ! 6.46 0.5 assign (resid 12 and name HE3 ) (resid 16 and name H2 ) 0.00 0.00 7.00 ! 6 1 assign (resid 12 and name HD1 ) (resid 16 and name H2 ) 0.00 0.00 5.32 ! 4.32 1 assign (resid 15 and name HB1 ) (resid 16 and name H2 ) 0.00 0.00 5.00 ! 4.16 0.5 assign (resid 15 and name HB2 ) (resid 16 and name H2 ) 0.00 0.00 5.00 ! 4.3 0.5 assign (resid 16 and name H4 ) (resid 16 and name H2 ) 0.00 0.00 6.27 ! 5.27 1 assign (resid 16 and name HB1 ) (resid 16 and name H2 ) 0.00 0.00 6.83 ! 6.33 0.5 assign (resid 12 and name HB1 ) (resid 16 and name H4 ) 0.00 0.00 6.16 ! 5.66 0.5 assign (resid 12 and name HB2 ) (resid 16 and name H4 ) 0.00 0.00 6.24 ! 5.74 0.5 assign (resid 15 and name HA ) (resid 16 and name H4 ) 0.00 0.00 3.53 ! 3.03 0.5 assign (resid 15 and name HB1 ) (resid 16 and name H4 ) 0.00 0.00 4.50 ! 3.31 0.5 assign (resid 15 and name HB2 ) (resid 16 and name H4 ) 0.00 0.00 4.50 ! 3.72 0.5 assign (resid 16 and name HB1 ) (resid 16 and name H4 ) 0.00 0.00 3.89 ! 3.39 0.5 assign (resid 16 and name HB2 ) (resid 16 and name H4 ) 0.00 0.00 3.85 ! 3.35 0.5 assign (resid 16 and name HA ) (resid 16 and name H4 ) 0.00 0.00 4.56 ! 4.06 0.5 assign (resid 12 and name HE3 ) (resid 16 and name HN ) 0.00 0.00 5.50 ! 5 0.5 assign (resid 13 and name HB* ) (resid 16 and name HN ) 0.00 0.00 6.99 ! 5.99 1 assign (resid 14 and name HA ) (resid 16 and name HN ) 0.00 0.00 6.25 ! 6.25 assign (resid 15 and name HB1 ) (resid 16 and name HN ) 0.00 0.00 5.00 ! 3.13 assign (resid 15 and name HB2 ) (resid 16 and name HN ) 0.00 0.00 5.00 ! 3.42 assign (resid 15 and name HA ) (resid 16 and name HN ) 0.00 0.00 3.78 ! 3.78 assign (resid 16 and name HA ) (resid 16 and name HN ) 0.00 0.00 3.00 ! 2.86 assign (resid 16 and name HB2 ) (resid 16 and name HN ) 0.00 0.00 3.50 ! 2.81 assign (resid 16 and name HB1 ) (resid 16 and name HN ) 0.00 0.00 3.50 ! 3.2 assign (resid 16 and name H4 ) (resid 16 and name HN ) 0.00 0.00 4.47 ! 3.97 0.5 assign (resid 17 and name HB* ) (resid 16 and name HN ) 0.00 0.00 5.18 ! 3.68 1.5 assign (resid 17 and name HA ) (resid 16 and name HN ) 0.00 0.00 6.00 ! 4.68 assign (resid 14 and name HB1 ) (resid 17 and name HN ) 0.00 0.00 6.00 ! 6 0 assign (resid 14 and name HB2 ) (resid 17 and name HN ) 0.00 0.00 6.00 ! 6 assign (resid 14 and name HA ) (resid 17 and name HN ) 0.00 0.00 6.00 ! 6 0 assign (resid 15 and name HN ) (resid 17 and name HN ) 0.00 0.00 3.90 ! 3.92 TS assign (resid 15 and name HA ) (resid 17 and name HN ) 0.00 0.00 4.97 ! 4.97 assign (resid 16 and name HN ) (resid 17 and name HN ) 0.00 0.00 2.43 ! 2.43 assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.00 0.00 4.00 ! 3.63 assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.00 0.00 4.01 ! 4.01 assign (resid 16 and name HA ) (resid 17 and name HN ) 0.00 0.00 3.50 ! 3.5 0 assign (resid 17 and name HB* ) (resid 17 and name HN ) 0.00 0.00 3.92 ! 2.42 1.5 assign (resid 17 and name HA ) (resid 17 and name HN ) 0.00 0.00 2.97 ! 2.97 assign (resid 20 and name HN ) (resid 17 and name HN ) 0.00 0.00 6.00 ! 6 0 TS assign (resid 18 and name HA ) (resid 18 and name HE ) 0.00 0.00 6.00 ! 6 0 assign (resid 18 and name HB* ) (resid 18 and name HE ) 0.00 0.00 5.74 ! 4.74 1 assign (resid 18 and name HG* ) (resid 18 and name HE ) 0.00 0.00 6.10 ! 5.1 1 assign (resid 18 and name HD* ) (resid 18 and name HE ) 0.00 0.00 5.09 ! 4.09 1 assign (resid 17 and name HA ) (resid 18 and name HN ) 0.00 0.00 2.40 ! 2.4 assign (resid 17 and name HB* ) (resid 18 and name HN ) 0.00 0.00 4.90 ! 3.4 1.5 assign (resid 17 and name HN ) (resid 18 and name HN ) 0.00 0.00 4.66 ! 4.66 assign (resid 18 and name HB* ) (resid 18 and name HN ) 0.00 0.00 3.64 ! 2.64 1 assign (resid 18 and name HA ) (resid 18 and name HN ) 0.00 0.00 3.19 ! 3.19 assign (resid 18 and name HG* ) (resid 18 and name HN ) 0.00 0.00 4.64 ! 3.64 1 assign (resid 18 and name HD* ) (resid 18 and name HN ) 0.00 0.00 6.52 ! 5.52 1 assign (resid 19 and name HN ) (resid 18 and name HN ) 0.00 0.00 3.60 ! 3.6 assign (resid 20 and name HN ) (resid 18 and name HN ) 0.00 0.00 5.65 ! 5.65 assign (resid 17 and name HB* ) (resid 19 and name HN ) 0.00 0.00 5.07 ! 3.57 1.5 assign (resid 17 and name HA ) (resid 19 and name HN ) 0.00 0.00 4.43 ! 4.43 assign (resid 18 and name HB* ) (resid 19 and name HN ) 0.00 0.00 4.15 ! 3.15 1 assign (resid 18 and name HG* ) (resid 19 and name HN ) 0.00 0.00 5.75 ! 4.75 1 assign (resid 18 and name HD2 ) (resid 19 and name HN ) 0.00 0.00 5.58 ! 5.58 assign (resid 18 and name HD1 ) (resid 19 and name HN ) 0.00 0.00 5.60 ! 5.28 assign (resid 19 and name HB* ) (resid 19 and name HN ) 0.00 0.00 4.50 ! 2.82 assign (resid 19 and name HN ) (resid 19 and name HN ) 0.00 0.00 3.15 ! 3.15 assign (resid 20 and name HB* ) (resid 19 and name HN ) 0.00 0.00 7.00 ! 6 1 assign (resid 20 and name HN ) (resid 19 and name HN ) 0.00 0.00 3.27 ! 3.27 assign (resid 20 and name H1 ) (resid 19 and name HN ) 0.00 0.00 6.00 ! 6 0 assign (resid 18 and name HA ) (resid 20 and name H1 ) 0.00 0.00 4.50 ! 4.5 assign (resid 19 and name HA ) (resid 20 and name H1 ) 0.00 0.00 5.10 ! 5.1 assign (resid 20 and name H2 ) (resid 20 and name H1 ) 0.00 0.00 1.82 ! 1.82 0 assign (resid 20 and name HB2 ) (resid 20 and name H1 ) 0.00 0.00 5.00 ! 4.44 assign (resid 18 and name HA ) (resid 20 and name H2 ) 0.00 0.00 4.50 ! 4.04 assign (resid 19 and name HA ) (resid 20 and name H2 ) 0.00 0.00 6.00 ! 4.22 assign (resid 20 and name HB1 ) (resid 20 and name H2 ) 0.00 0.00 5.00 ! 4.48 assign (resid 13 and name HB* ) (resid 20 and name HN ) 0.00 0.00 6.00 ! 5 1 assign (resid 14 and name HA ) (resid 20 and name HN ) 0.00 0.00 6.00 ! 5.01 TS assign (resid 17 and name HA ) (resid 20 and name HN ) 0.00 0.00 6.00 ! 6 0 TS assign (resid 17 and name HB* ) (resid 20 and name HN ) 0.00 0.00 4.67 ! 3.17 1.5 assign (resid 19 and name HA ) (resid 20 and name HN ) 0.00 0.00 3.56 ! 3.56 assign (resid 19 and name HB1 ) (resid 20 and name HN ) 0.00 0.00 5.00 ! 5 0 assign (resid 19 and name HB2 ) (resid 20 and name HN ) 0.00 0.00 5.00 ! 5 0 assign (resid 20 and name HB2 ) (resid 20 and name HN ) 0.00 0.00 3.50 ! 2.6 assign (resid 20 and name H2 ) (resid 20 and name HN ) 0.00 0.00 3.50 ! 2.69 assign (resid 20 and name HB1 ) (resid 20 and name HN ) 0.00 0.00 3.05 ! 3.05 assign (resid 20 and name H1 ) (resid 20 and name HN ) 0.00 0.00 3.50 ! 3.17 assign (resid 20 and name HB2 ) (resid 20 and name HN ) 0.00 0.00 4.40 ! 4.4 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 PCA 1 HT1 PCA 1 -12.120 0.775 -1.505 2 H2 PCA 1 HT2 PCA 1 -11.835 1.483 0.002 3 H3 PCA 1 HT3 PCA 1 -10.937 0.137 -0.481 4 HA PCA 1 HA PCA 1 -10.736 2.906 -1.216 5 HB2 PCA 1 HB2 PCA 1 -9.694 1.319 -3.395 6 HB3 PCA 1 HB1 PCA 1 -10.859 2.656 -3.397 7 HG2 PCA 1 HG2 PCA 1 -12.563 1.178 -3.606 8 HG3 PCA 1 HG1 PCA 1 -11.391 -0.164 -3.609 9 H ASN 2 HN ASN 2 -9.665 2.085 0.997 10 HA ASN 2 HA ASN 2 -6.939 2.790 0.590 11 HB2 ASN 2 HB2 ASN 2 -6.776 2.370 3.086 12 HB3 ASN 2 HB1 ASN 2 -7.982 3.556 2.600 13 HD21 ASN 2 HD21 ASN 2 -7.473 1.257 4.743 14 HD22 ASN 2 HD22 ASN 2 -9.066 0.630 4.954 15 H CYS 3 HN CYS 3 -5.729 1.320 -0.472 16 HA CYS 3 HA CYS 3 -5.835 -1.475 0.398 17 HB2 CYS 3 HB2 CYS 3 -4.660 -1.940 -1.730 18 HB3 CYS 3 HB1 CYS 3 -6.217 -1.151 -1.942 19 H CYS 4 HN CYS 4 -3.652 1.177 0.116 20 HA CYS 4 HA CYS 4 -1.228 -0.203 0.502 21 HB2 CYS 4 HB2 CYS 4 -1.529 2.722 0.944 22 HB3 CYS 4 HB1 CYS 4 -0.219 1.834 0.180 23 H ASN 5 HN ASN 5 -1.743 -1.280 2.571 24 HA ASN 5 HA ASN 5 -0.583 0.210 4.759 25 HB2 ASN 5 HB2 ASN 5 -3.047 0.629 5.022 26 HB3 ASN 5 HB1 ASN 5 -3.287 -1.108 5.149 27 HD21 ASN 5 HD21 ASN 5 -3.803 -1.506 7.170 28 HD22 ASN 5 HD22 ASN 5 -2.975 -0.913 8.560 29 H GLY 6 HN GLY 6 -2.051 -2.598 3.429 30 HA2 GLY 6 HA2 GLY 6 0.156 -4.256 4.173 31 HA3 GLY 6 HA1 GLY 6 -1.293 -4.629 5.099 32 H GLY 7 HN GLY 7 -1.423 -3.398 1.838 33 HA2 GLY 7 HA2 GLY 7 -1.953 -4.448 -0.152 34 HA3 GLY 7 HA1 GLY 7 -1.640 -5.999 0.626 35 H CYS 8 HN CYS 8 -3.744 -3.538 1.851 36 HA CYS 8 HA CYS 8 -5.873 -5.105 2.512 37 HB2 CYS 8 HB2 CYS 8 -6.226 -2.268 1.518 38 HB3 CYS 8 HB1 CYS 8 -7.100 -3.084 2.811 39 H SER 9 HN SER 9 -5.646 -3.145 -0.458 40 HA SER 9 HA SER 9 -7.585 -4.949 -1.696 41 HB2 SER 9 HB2 SER 9 -6.760 -2.226 -2.704 42 HB3 SER 9 HB1 SER 9 -8.086 -3.226 -3.300 43 HG SER 9 HG SER 9 -8.797 -3.079 -0.957 44 H SER 10 HN SER 10 -4.305 -3.625 -2.163 45 HA SER 10 HA SER 10 -3.764 -5.788 -4.035 46 HB2 SER 10 HB2 SER 10 -3.386 -2.890 -4.805 47 HB3 SER 10 HB1 SER 10 -2.847 -4.275 -5.754 48 HG SER 10 HG SER 10 -5.401 -4.663 -5.187 49 H LYS 11 HN LYS 11 -1.485 -5.903 -4.714 50 HA LYS 11 HA LYS 11 0.258 -5.916 -2.511 51 HB2 LYS 11 HB2 LYS 11 0.314 -7.526 -4.404 52 HB3 LYS 11 HB1 LYS 11 0.957 -6.256 -5.431 53 HG2 LYS 11 HG2 LYS 11 2.406 -6.929 -2.916 54 HG3 LYS 11 HG1 LYS 11 2.527 -8.027 -4.289 55 HD2 LYS 11 HD2 LYS 11 3.314 -6.155 -5.690 56 HD3 LYS 11 HD1 LYS 11 3.227 -5.086 -4.289 57 HE2 LYS 11 HE2 LYS 11 4.883 -6.472 -3.131 58 HE3 LYS 11 HE1 LYS 11 4.965 -7.543 -4.528 59 HZ1 LYS 11 HZ1 LYS 11 6.602 -6.236 -5.237 60 HZ2 LYS 11 HZ2 LYS 11 6.287 -5.044 -4.073 61 HZ3 LYS 11 HZ3 LYS 11 5.442 -5.044 -5.543 62 H TRP 12 HN TRP 12 0.344 -3.859 -5.469 63 HA TRP 12 HA TRP 12 2.671 -2.462 -4.933 64 HB2 TRP 12 HB2 TRP 12 1.573 -2.067 -7.045 65 HB3 TRP 12 HB1 TRP 12 0.124 -1.487 -6.244 66 HD1 TRP 12 HD1 TRP 12 3.410 -0.262 -7.647 67 HE1 TRP 12 HE1 TRP 12 3.612 2.283 -7.269 68 HE3 TRP 12 HE3 TRP 12 -0.483 0.374 -4.478 69 HZ2 TRP 12 HZ2 TRP 12 2.259 4.311 -5.775 70 HZ3 TRP 12 HZ3 TRP 12 -1.000 2.614 -3.599 71 HH2 TRP 12 HH2 TRP 12 0.344 4.547 -4.210 72 H CYS 13 HN CYS 13 -0.507 -2.000 -3.729 73 HA CYS 13 HA CYS 13 -0.274 0.417 -2.472 74 HB2 CYS 13 HB2 CYS 13 -1.829 -2.019 -1.632 75 HB3 CYS 13 HB1 CYS 13 -2.152 -0.363 -1.124 76 H ARG 14 HN ARG 14 0.485 -2.811 -1.138 77 HA ARG 14 HA ARG 14 1.409 -1.543 1.323 78 HB2 ARG 14 HB2 ARG 14 1.974 -3.832 2.058 79 HB3 ARG 14 HB1 ARG 14 0.303 -3.634 1.590 80 HG2 ARG 14 HG2 ARG 14 0.559 -5.495 0.411 81 HG3 ARG 14 HG1 ARG 14 1.474 -4.508 -0.731 82 HD2 ARG 14 HD2 ARG 14 2.791 -5.769 1.650 83 HD3 ARG 14 HD1 ARG 14 2.549 -6.670 0.154 84 HE ARG 14 HE ARG 14 3.743 -4.361 -0.643 85 HH11 ARG 14 HH11 ARG 14 4.520 -6.687 1.816 86 HH12 ARG 14 HH12 ARG 14 6.232 -6.611 1.562 87 HH21 ARG 14 HH21 ARG 14 6.030 -4.237 -1.025 88 HH22 ARG 14 HH22 ARG 14 7.093 -5.198 -0.053 89 H ASP 15 HN ASP 15 2.589 -2.004 -1.642 90 HA ASP 15 HA ASP 15 5.325 -2.575 -0.882 91 HB2 ASP 15 HB2 ASP 15 4.152 -3.594 -2.875 92 HB3 ASP 15 HB1 ASP 15 4.204 -2.001 -3.620 93 H HIS 16 HN HIS 16 3.350 0.156 -1.903 94 HA HIS 16 HA HIS 16 5.756 1.817 -1.656 95 HB2 HIS 16 HB2 HIS 16 4.181 1.253 -4.047 96 HB3 HIS 16 HB1 HIS 16 4.473 2.957 -3.773 97 HD1 HIS 16 HD1 HIS 16 6.510 -0.280 -3.975 98 HD2 HIS 16 HD2 HIS 16 6.865 3.800 -4.735 99 HE1 HIS 16 HE1 HIS 16 8.769 0.020 -5.024 100 H ALA 17 HN ALA 17 2.700 1.655 -0.323 101 HA ALA 17 HA ALA 17 2.789 4.514 0.095 102 HB1 ALA 17 HB1 ALA 17 0.138 4.059 -0.813 103 HB2 ALA 17 HB2 ALA 17 1.290 3.584 -2.061 104 HB3 ALA 17 HB3 ALA 17 1.339 5.214 -1.390 105 H ARG 18 HN ARG 18 1.278 5.396 1.492 106 HA ARG 18 HA ARG 18 0.317 3.466 3.468 107 HB2 ARG 18 HB2 ARG 18 0.286 5.422 5.029 108 HB3 ARG 18 HB1 ARG 18 1.881 5.009 4.424 109 HG2 ARG 18 HG2 ARG 18 1.945 7.281 4.242 110 HG3 ARG 18 HG1 ARG 18 1.334 6.862 2.641 111 HD2 ARG 18 HD2 ARG 18 -0.954 7.275 3.416 112 HD3 ARG 18 HD1 ARG 18 -0.336 7.697 5.011 113 HE ARG 18 HE ARG 18 0.933 9.343 3.160 114 HH11 ARG 18 HH11 ARG 18 -2.296 8.756 4.362 115 HH12 ARG 18 HH12 ARG 18 -2.833 10.385 4.115 116 HH21 ARG 18 HH21 ARG 18 0.237 11.508 2.824 117 HH22 ARG 18 HH22 ARG 18 -1.385 11.956 3.234 118 H CYS 19 HN CYS 19 -1.102 4.244 0.930 119 HA CYS 19 HA CYS 19 -3.176 6.030 1.410 120 HB2 CYS 19 HB2 CYS 19 -4.052 3.748 -0.187 121 HB3 CYS 19 HB1 CYS 19 -4.005 5.457 -0.590 122 H CYS 20 HN CYS 20 -2.809 2.687 2.392 123 HA CYS 20 HA CYS 20 -5.623 2.606 3.319 124 HB2 CYS 20 HB2 CYS 20 -4.714 0.647 2.118 125 HB3 CYS 20 HB1 CYS 20 -3.515 0.435 3.377 126 HN1 NH2 21 HN1 NH2 21 -2.324 2.615 5.144 127 HN2 NH2 21 HN2 NH2 21 -3.181 4.061 5.534 Start of MODEL 2 1 H1 PCA 1 HT1 PCA 1 -10.252 -0.448 -2.459 2 H2 PCA 1 HT2 PCA 1 -9.207 -1.598 -1.796 3 H3 PCA 1 HT3 PCA 1 -8.625 -0.478 -2.918 4 HA PCA 1 HA PCA 1 -9.211 -0.225 -0.126 5 HB2 PCA 1 HB2 PCA 1 -9.561 2.376 -1.339 6 HB3 PCA 1 HB1 PCA 1 -10.609 1.467 -0.233 7 HG2 PCA 1 HG2 PCA 1 -11.931 0.866 -1.971 8 HG3 PCA 1 HG1 PCA 1 -10.882 1.785 -3.080 9 H ASN 2 HN ASN 2 -7.801 0.632 1.209 10 HA ASN 2 HA ASN 2 -5.507 2.052 0.335 11 HB2 ASN 2 HB2 ASN 2 -4.680 1.508 2.689 12 HB3 ASN 2 HB1 ASN 2 -6.174 2.424 2.567 13 HD21 ASN 2 HD21 ASN 2 -4.735 0.070 4.236 14 HD22 ASN 2 HD22 ASN 2 -6.103 -0.861 4.722 15 H CYS 3 HN CYS 3 -4.126 1.137 -1.007 16 HA CYS 3 HA CYS 3 -3.373 -1.667 -0.658 17 HB2 CYS 3 HB2 CYS 3 -4.236 -0.990 -2.830 18 HB3 CYS 3 HB1 CYS 3 -2.969 0.222 -2.975 19 H CYS 4 HN CYS 4 -1.867 1.486 -0.861 20 HA CYS 4 HA CYS 4 0.811 0.493 -0.798 21 HB2 CYS 4 HB2 CYS 4 0.083 3.374 -0.653 22 HB3 CYS 4 HB1 CYS 4 1.437 2.601 -1.459 23 H ASN 5 HN ASN 5 1.042 -0.313 1.305 24 HA ASN 5 HA ASN 5 1.873 1.673 3.244 25 HB2 ASN 5 HB2 ASN 5 -0.520 1.188 3.878 26 HB3 ASN 5 HB1 ASN 5 -0.096 -0.510 4.040 27 HD21 ASN 5 HD21 ASN 5 -0.860 1.980 5.816 28 HD22 ASN 5 HD22 ASN 5 0.157 1.753 7.196 29 H GLY 6 HN GLY 6 1.260 -1.560 2.268 30 HA2 GLY 6 HA2 GLY 6 4.006 -2.308 2.571 31 HA3 GLY 6 HA1 GLY 6 2.968 -3.089 3.758 32 H GLY 7 HN GLY 7 1.815 -2.192 0.599 33 HA2 GLY 7 HA2 GLY 7 1.400 -3.500 -1.270 34 HA3 GLY 7 HA1 GLY 7 2.282 -4.823 -0.507 35 H CYS 8 HN CYS 8 -0.279 -2.983 0.933 36 HA CYS 8 HA CYS 8 -1.713 -5.003 2.047 37 HB2 CYS 8 HB2 CYS 8 -3.015 -2.527 0.883 38 HB3 CYS 8 HB1 CYS 8 -3.500 -3.426 2.317 39 H SER 9 HN SER 9 -2.368 -3.532 -1.131 40 HA SER 9 HA SER 9 -3.928 -5.906 -1.825 41 HB2 SER 9 HB2 SER 9 -3.824 -3.292 -3.337 42 HB3 SER 9 HB1 SER 9 -4.951 -4.625 -3.589 43 HG SER 9 HG SER 9 -5.285 -4.115 -1.124 44 H SER 10 HN SER 10 -1.184 -3.924 -2.930 45 HA SER 10 HA SER 10 -0.093 -6.202 -4.351 46 HB2 SER 10 HB2 SER 10 -0.768 -3.646 -5.822 47 HB3 SER 10 HB1 SER 10 0.150 -4.994 -6.489 48 HG SER 10 HG SER 10 -2.133 -5.929 -5.460 49 H LYS 11 HN LYS 11 2.056 -5.783 -5.240 50 HA LYS 11 HA LYS 11 3.809 -4.675 -3.381 51 HB2 LYS 11 HB2 LYS 11 4.393 -6.543 -4.851 52 HB3 LYS 11 HB1 LYS 11 4.330 -5.481 -6.247 53 HG2 LYS 11 HG2 LYS 11 6.187 -4.740 -4.054 54 HG3 LYS 11 HG1 LYS 11 6.606 -6.136 -5.045 55 HD2 LYS 11 HD2 LYS 11 6.411 -4.734 -7.066 56 HD3 LYS 11 HD1 LYS 11 6.038 -3.341 -6.049 57 HE2 LYS 11 HE2 LYS 11 8.223 -3.526 -4.976 58 HE3 LYS 11 HE1 LYS 11 8.595 -4.946 -5.952 59 HZ1 LYS 11 HZ1 LYS 11 8.440 -2.111 -6.768 60 HZ2 LYS 11 HZ2 LYS 11 8.147 -3.327 -7.911 61 HZ3 LYS 11 HZ3 LYS 11 9.631 -3.267 -7.108 62 H TRP 12 HN TRP 12 2.825 -3.401 -6.574 63 HA TRP 12 HA TRP 12 4.541 -1.276 -6.810 64 HB2 TRP 12 HB2 TRP 12 3.049 -1.663 -8.631 65 HB3 TRP 12 HB1 TRP 12 1.640 -1.518 -7.596 66 HD1 TRP 12 HD1 TRP 12 3.895 0.546 -9.827 67 HE1 TRP 12 HE1 TRP 12 3.082 2.996 -9.828 68 HE3 TRP 12 HE3 TRP 12 0.587 0.268 -6.012 69 HZ2 TRP 12 HZ2 TRP 12 1.244 4.613 -8.345 70 HZ3 TRP 12 HZ3 TRP 12 -0.676 2.273 -5.331 71 HH2 TRP 12 HH2 TRP 12 -0.353 4.413 -6.450 72 H CYS 13 HN CYS 13 1.651 -1.484 -4.965 73 HA CYS 13 HA CYS 13 1.398 1.142 -4.179 74 HB2 CYS 13 HB2 CYS 13 0.687 -1.344 -2.644 75 HB3 CYS 13 HB1 CYS 13 -0.036 0.252 -2.458 76 H ARG 14 HN ARG 14 3.158 -1.497 -2.551 77 HA ARG 14 HA ARG 14 3.911 0.261 -0.369 78 HB2 ARG 14 HB2 ARG 14 5.090 -1.552 0.537 79 HB3 ARG 14 HB1 ARG 14 3.626 -2.211 -0.176 80 HG2 ARG 14 HG2 ARG 14 4.820 -3.089 -2.029 81 HG3 ARG 14 HG1 ARG 14 6.289 -2.218 -1.565 82 HD2 ARG 14 HD2 ARG 14 4.928 -4.391 -0.017 83 HD3 ARG 14 HD1 ARG 14 6.448 -4.539 -0.898 84 HE ARG 14 HE ARG 14 7.077 -2.580 0.746 85 HH11 ARG 14 HH11 ARG 14 5.128 -5.365 1.484 86 HH12 ARG 14 HH12 ARG 14 5.763 -5.570 3.084 87 HH21 ARG 14 HH21 ARG 14 7.916 -2.798 2.875 88 HH22 ARG 14 HH22 ARG 14 7.355 -4.089 3.884 89 H ASP 15 HN ASP 15 5.033 -0.451 -3.410 90 HA ASP 15 HA ASP 15 7.753 0.476 -2.913 91 HB2 ASP 15 HB2 ASP 15 7.411 -1.647 -4.097 92 HB3 ASP 15 HB1 ASP 15 6.441 -0.828 -5.308 93 H HIS 16 HN HIS 16 5.055 2.096 -3.266 94 HA HIS 16 HA HIS 16 6.343 4.122 -4.882 95 HB2 HIS 16 HB2 HIS 16 4.228 2.463 -5.891 96 HB3 HIS 16 HB1 HIS 16 3.744 4.152 -5.881 97 HD1 HIS 16 HD1 HIS 16 6.992 2.384 -6.844 98 HD2 HIS 16 HD2 HIS 16 4.300 5.207 -8.295 99 HE1 HIS 16 HE1 HIS 16 7.883 3.078 -9.092 100 H ALA 17 HN ALA 17 3.680 3.368 -2.608 101 HA ALA 17 HA ALA 17 3.815 6.147 -1.784 102 HB1 ALA 17 HB1 ALA 17 2.037 7.052 -2.756 103 HB2 ALA 17 HB2 ALA 17 1.065 5.596 -2.545 104 HB3 ALA 17 HB3 ALA 17 2.189 5.717 -3.899 105 H ARG 18 HN ARG 18 1.946 6.793 -0.395 106 HA ARG 18 HA ARG 18 1.634 4.738 1.657 107 HB2 ARG 18 HB2 ARG 18 1.116 6.701 3.159 108 HB3 ARG 18 HB1 ARG 18 2.757 6.631 2.540 109 HG2 ARG 18 HG2 ARG 18 2.268 8.856 2.290 110 HG3 ARG 18 HG1 ARG 18 1.837 8.232 0.698 111 HD2 ARG 18 HD2 ARG 18 -0.511 8.115 1.391 112 HD3 ARG 18 HD1 ARG 18 -0.073 8.749 2.976 113 HE ARG 18 HE ARG 18 0.832 10.551 1.045 114 HH11 ARG 18 HH11 ARG 18 -2.187 9.307 2.291 115 HH12 ARG 18 HH12 ARG 18 -3.082 10.750 1.948 116 HH21 ARG 18 HH21 ARG 18 -0.340 12.472 0.583 117 HH22 ARG 18 HH22 ARG 18 -2.025 12.558 0.970 118 H CYS 19 HN CYS 19 -0.092 4.879 -0.741 119 HA CYS 19 HA CYS 19 -2.554 6.089 -0.242 120 HB2 CYS 19 HB2 CYS 19 -2.801 3.488 -1.559 121 HB3 CYS 19 HB1 CYS 19 -3.299 5.083 -2.104 122 H CYS 20 HN CYS 20 -1.105 3.303 1.168 123 HA CYS 20 HA CYS 20 -3.697 2.507 2.417 124 HB2 CYS 20 HB2 CYS 20 -2.517 0.747 1.137 125 HB3 CYS 20 HB1 CYS 20 -1.118 0.936 2.171 126 HN1 NH2 21 HN1 NH2 21 -1.417 4.643 3.287 127 HN2 NH2 21 HN2 NH2 21 -0.485 3.779 4.460 Start of MODEL 3 1 H1 PCA 1 HT1 PCA 1 -12.632 -1.042 -2.060 2 H2 PCA 1 HT2 PCA 1 -13.854 -0.295 -2.954 3 H3 PCA 1 HT3 PCA 1 -13.815 -0.129 -1.272 4 HA PCA 1 HA PCA 1 -12.970 1.803 -1.810 5 HB2 PCA 1 HB2 PCA 1 -11.443 1.264 -4.205 6 HB3 PCA 1 HB1 PCA 1 -12.858 2.301 -3.947 7 HG2 PCA 1 HG2 PCA 1 -14.194 0.717 -4.861 8 HG3 PCA 1 HG1 PCA 1 -12.771 -0.320 -5.129 9 H ASN 2 HN ASN 2 -11.934 0.456 0.148 10 HA ASN 2 HA ASN 2 -9.424 1.745 0.440 11 HB2 ASN 2 HB2 ASN 2 -9.380 0.422 2.620 12 HB3 ASN 2 HB1 ASN 2 -10.724 1.530 2.398 13 HD21 ASN 2 HD21 ASN 2 -10.001 -1.328 3.616 14 HD22 ASN 2 HD22 ASN 2 -11.477 -2.186 3.359 15 H CYS 3 HN CYS 3 -7.749 1.086 -0.688 16 HA CYS 3 HA CYS 3 -7.285 -1.764 -1.144 17 HB2 CYS 3 HB2 CYS 3 -7.361 -0.317 -3.089 18 HB3 CYS 3 HB1 CYS 3 -6.095 0.703 -2.416 19 H CYS 4 HN CYS 4 -5.627 1.017 0.174 20 HA CYS 4 HA CYS 4 -3.172 -0.371 0.645 21 HB2 CYS 4 HB2 CYS 4 -3.635 2.425 1.503 22 HB3 CYS 4 HB1 CYS 4 -2.224 1.693 0.753 23 H ASN 5 HN ASN 5 -3.677 -1.757 2.383 24 HA ASN 5 HA ASN 5 -3.275 -0.531 4.968 25 HB2 ASN 5 HB2 ASN 5 -5.806 -0.717 4.749 26 HB3 ASN 5 HB1 ASN 5 -5.593 -2.461 4.640 27 HD21 ASN 5 HD21 ASN 5 -5.958 -3.457 6.482 28 HD22 ASN 5 HD22 ASN 5 -5.635 -2.834 8.059 29 H GLY 6 HN GLY 6 -3.817 -3.197 2.898 30 HA2 GLY 6 HA2 GLY 6 -1.460 -4.542 3.824 31 HA3 GLY 6 HA1 GLY 6 -2.939 -5.386 4.265 32 H GLY 7 HN GLY 7 -2.782 -3.450 1.381 33 HA2 GLY 7 HA2 GLY 7 -2.593 -4.077 -0.842 34 HA3 GLY 7 HA1 GLY 7 -2.092 -5.684 -0.315 35 H CYS 8 HN CYS 8 -4.902 -4.000 0.780 36 HA CYS 8 HA CYS 8 -6.711 -6.024 0.621 37 HB2 CYS 8 HB2 CYS 8 -7.442 -3.133 0.095 38 HB3 CYS 8 HB1 CYS 8 -8.405 -4.358 0.916 39 H SER 9 HN SER 9 -6.247 -3.492 -1.846 40 HA SER 9 HA SER 9 -7.568 -5.247 -3.776 41 HB2 SER 9 HB2 SER 9 -6.939 -2.313 -4.120 42 HB3 SER 9 HB1 SER 9 -7.965 -3.314 -5.151 43 HG SER 9 HG SER 9 -9.105 -3.666 -2.969 44 H SER 10 HN SER 10 -4.536 -3.472 -3.229 45 HA SER 10 HA SER 10 -3.195 -5.201 -5.141 46 HB2 SER 10 HB2 SER 10 -3.194 -2.194 -5.461 47 HB3 SER 10 HB1 SER 10 -2.191 -3.314 -6.380 48 HG SER 10 HG SER 10 -4.740 -4.119 -6.505 49 H LYS 11 HN LYS 11 -0.848 -4.885 -5.177 50 HA LYS 11 HA LYS 11 0.276 -4.995 -2.627 51 HB2 LYS 11 HB2 LYS 11 1.119 -6.205 -4.612 52 HB3 LYS 11 HB1 LYS 11 1.699 -4.685 -5.272 53 HG2 LYS 11 HG2 LYS 11 2.643 -5.462 -2.566 54 HG3 LYS 11 HG1 LYS 11 3.274 -6.354 -3.949 55 HD2 LYS 11 HD2 LYS 11 3.998 -4.234 -4.968 56 HD3 LYS 11 HD1 LYS 11 3.385 -3.359 -3.564 57 HE2 LYS 11 HE2 LYS 11 4.964 -4.526 -2.125 58 HE3 LYS 11 HE1 LYS 11 5.547 -5.465 -3.498 59 HZ1 LYS 11 HZ1 LYS 11 6.240 -2.800 -2.672 60 HZ2 LYS 11 HZ2 LYS 11 5.822 -2.883 -4.312 61 HZ3 LYS 11 HZ3 LYS 11 7.060 -3.861 -3.710 62 H TRP 12 HN TRP 12 0.635 -2.416 -5.114 63 HA TRP 12 HA TRP 12 2.455 -0.809 -3.800 64 HB2 TRP 12 HB2 TRP 12 1.783 -0.168 -6.027 65 HB3 TRP 12 HB1 TRP 12 0.110 0.013 -5.526 66 HD1 TRP 12 HD1 TRP 12 3.336 1.969 -5.816 67 HE1 TRP 12 HE1 TRP 12 2.958 4.379 -4.972 68 HE3 TRP 12 HE3 TRP 12 -1.230 1.362 -3.722 69 HZ2 TRP 12 HZ2 TRP 12 0.938 5.832 -3.564 70 HZ3 TRP 12 HZ3 TRP 12 -2.349 3.268 -2.639 71 HH2 TRP 12 HH2 TRP 12 -1.291 5.456 -2.536 72 H CYS 13 HN CYS 13 -0.948 -1.067 -3.360 73 HA CYS 13 HA CYS 13 -1.438 1.067 -1.724 74 HB2 CYS 13 HB2 CYS 13 -2.664 -1.680 -1.725 75 HB3 CYS 13 HB1 CYS 13 -3.367 -0.260 -0.956 76 H ARG 14 HN ARG 14 -0.374 -2.201 -0.761 77 HA ARG 14 HA ARG 14 -0.359 -1.393 2.036 78 HB2 ARG 14 HB2 ARG 14 0.363 -3.567 2.553 79 HB3 ARG 14 HB1 ARG 14 -0.817 -3.717 1.262 80 HG2 ARG 14 HG2 ARG 14 0.892 -4.126 -0.351 81 HG3 ARG 14 HG1 ARG 14 2.157 -3.753 0.829 82 HD2 ARG 14 HD2 ARG 14 0.191 -6.011 0.957 83 HD3 ARG 14 HD1 ARG 14 1.913 -6.149 0.605 84 HE ARG 14 HE ARG 14 2.024 -4.983 2.970 85 HH11 ARG 14 HH11 ARG 14 -0.216 -7.443 1.969 86 HH12 ARG 14 HH12 ARG 14 -0.185 -8.299 3.476 87 HH21 ARG 14 HH21 ARG 14 2.066 -6.068 5.001 88 HH22 ARG 14 HH22 ARG 14 1.118 -7.501 5.220 89 H ASP 15 HN ASP 15 1.692 -1.304 -0.584 90 HA ASP 15 HA ASP 15 4.186 -1.299 0.811 91 HB2 ASP 15 HB2 ASP 15 4.000 -2.212 -1.432 92 HB3 ASP 15 HB1 ASP 15 3.442 -0.664 -2.048 93 H HIS 16 HN HIS 16 1.961 1.199 -0.358 94 HA HIS 16 HA HIS 16 3.816 3.146 0.824 95 HB2 HIS 16 HB2 HIS 16 3.068 2.873 -1.960 96 HB3 HIS 16 HB1 HIS 16 2.763 4.485 -1.342 97 HD1 HIS 16 HD1 HIS 16 5.657 1.979 -1.361 98 HD2 HIS 16 HD2 HIS 16 4.935 6.085 -1.442 99 HE1 HIS 16 HE1 HIS 16 7.912 3.067 -1.585 100 H ALA 17 HN ALA 17 0.612 2.192 1.186 101 HA ALA 17 HA ALA 17 0.055 4.885 2.131 102 HB1 ALA 17 HB1 ALA 17 -1.644 5.505 0.733 103 HB2 ALA 17 HB2 ALA 17 -1.925 3.855 0.177 104 HB3 ALA 17 HB3 ALA 17 -0.498 4.738 -0.366 105 H ARG 18 HN ARG 18 -1.841 5.232 3.242 106 HA ARG 18 HA ARG 18 -2.837 2.826 4.573 107 HB2 ARG 18 HB2 ARG 18 -3.569 4.411 6.373 108 HB3 ARG 18 HB1 ARG 18 -1.833 4.336 6.132 109 HG2 ARG 18 HG2 ARG 18 -2.146 6.590 6.354 110 HG3 ARG 18 HG1 ARG 18 -2.253 6.419 4.602 111 HD2 ARG 18 HD2 ARG 18 -4.700 6.362 4.769 112 HD3 ARG 18 HD1 ARG 18 -4.581 6.550 6.517 113 HE ARG 18 HE ARG 18 -3.209 8.672 5.345 114 HH11 ARG 18 HH11 ARG 18 -6.477 7.448 5.544 115 HH12 ARG 18 HH12 ARG 18 -7.216 9.009 5.402 116 HH21 ARG 18 HH21 ARG 18 -4.174 10.750 5.156 117 HH22 ARG 18 HH22 ARG 18 -5.899 10.894 5.180 118 H CYS 19 HN CYS 19 -3.793 3.920 1.926 119 HA CYS 19 HA CYS 19 -6.218 5.254 2.177 120 HB2 CYS 19 HB2 CYS 19 -6.281 3.254 0.050 121 HB3 CYS 19 HB1 CYS 19 -6.483 4.997 -0.031 122 H CYS 20 HN CYS 20 -5.436 1.898 2.710 123 HA CYS 20 HA CYS 20 -8.316 1.192 2.862 124 HB2 CYS 20 HB2 CYS 20 -6.793 -0.280 1.580 125 HB3 CYS 20 HB1 CYS 20 -5.875 -0.589 3.038 126 HN1 NH2 21 HN1 NH2 21 -6.287 2.560 5.130 127 HN2 NH2 21 HN2 NH2 21 -5.934 1.177 6.106 Start of MODEL 4 1 H1 PCA 1 HT1 PCA 1 -10.782 -2.622 -1.104 2 H2 PCA 1 HT2 PCA 1 -12.164 -2.824 -0.150 3 H3 PCA 1 HT3 PCA 1 -11.518 -4.139 -0.990 4 HA PCA 1 HA PCA 1 -10.093 -4.613 0.506 5 HB2 PCA 1 HB2 PCA 1 -11.222 -3.001 2.626 6 HB3 PCA 1 HB1 PCA 1 -11.393 -4.732 2.276 7 HG2 PCA 1 HG2 PCA 1 -13.437 -4.353 1.379 8 HG3 PCA 1 HG1 PCA 1 -13.267 -2.616 1.737 9 H ASN 2 HN ASN 2 -9.410 -2.868 2.893 10 HA ASN 2 HA ASN 2 -7.530 -0.995 1.883 11 HB2 ASN 2 HB2 ASN 2 -6.649 -1.100 4.280 12 HB3 ASN 2 HB1 ASN 2 -8.316 -0.589 4.066 13 HD21 ASN 2 HD21 ASN 2 -6.417 -2.313 5.989 14 HD22 ASN 2 HD22 ASN 2 -7.525 -3.511 6.553 15 H CYS 3 HN CYS 3 -5.890 -1.597 0.686 16 HA CYS 3 HA CYS 3 -4.503 -4.118 1.221 17 HB2 CYS 3 HB2 CYS 3 -5.410 -3.798 -1.006 18 HB3 CYS 3 HB1 CYS 3 -4.511 -2.297 -1.185 19 H CYS 4 HN CYS 4 -3.815 -0.733 0.784 20 HA CYS 4 HA CYS 4 -0.982 -0.972 0.952 21 HB2 CYS 4 HB2 CYS 4 -2.284 1.669 0.906 22 HB3 CYS 4 HB1 CYS 4 -0.979 1.027 -0.087 23 H ASN 5 HN ASN 5 -0.693 -1.596 3.166 24 HA ASN 5 HA ASN 5 -0.310 0.698 4.885 25 HB2 ASN 5 HB2 ASN 5 -2.613 -0.210 5.505 26 HB3 ASN 5 HB1 ASN 5 -1.804 -1.693 6.000 27 HD21 ASN 5 HD21 ASN 5 -1.459 -1.805 8.095 28 HD22 ASN 5 HD22 ASN 5 -1.154 -0.474 9.151 29 H GLY 6 HN GLY 6 -0.193 -2.644 4.170 30 HA2 GLY 6 HA2 GLY 6 2.601 -2.793 4.798 31 HA3 GLY 6 HA1 GLY 6 1.600 -3.719 5.911 32 H GLY 7 HN GLY 7 0.664 -3.224 2.589 33 HA2 GLY 7 HA2 GLY 7 0.679 -4.678 0.790 34 HA3 GLY 7 HA1 GLY 7 1.823 -5.695 1.667 35 H CYS 8 HN CYS 8 -1.205 -4.551 2.874 36 HA CYS 8 HA CYS 8 -2.130 -6.843 3.995 37 HB2 CYS 8 HB2 CYS 8 -3.960 -4.812 2.690 38 HB3 CYS 8 HB1 CYS 8 -4.256 -5.752 4.150 39 H SER 9 HN SER 9 -2.999 -5.666 0.738 40 HA SER 9 HA SER 9 -3.822 -8.394 0.080 41 HB2 SER 9 HB2 SER 9 -5.502 -6.589 -0.290 42 HB3 SER 9 HB1 SER 9 -4.428 -5.893 -1.502 43 HG SER 9 HG SER 9 -4.643 -8.394 -2.165 44 H SER 10 HN SER 10 -1.650 -5.784 -1.015 45 HA SER 10 HA SER 10 -0.027 -7.743 -2.418 46 HB2 SER 10 HB2 SER 10 -1.317 -5.426 -3.870 47 HB3 SER 10 HB1 SER 10 -0.042 -6.443 -4.540 48 HG SER 10 HG SER 10 -2.032 -7.970 -3.557 49 H LYS 11 HN LYS 11 1.924 -6.714 -3.445 50 HA LYS 11 HA LYS 11 3.475 -5.395 -1.554 51 HB2 LYS 11 HB2 LYS 11 4.305 -6.876 -3.400 52 HB3 LYS 11 HB1 LYS 11 4.053 -5.535 -4.512 53 HG2 LYS 11 HG2 LYS 11 5.547 -4.438 -2.451 54 HG3 LYS 11 HG1 LYS 11 6.236 -6.043 -2.683 55 HD2 LYS 11 HD2 LYS 11 7.447 -4.623 -4.113 56 HD3 LYS 11 HD1 LYS 11 6.328 -5.482 -5.163 57 HE2 LYS 11 HE2 LYS 11 5.012 -3.606 -5.496 58 HE3 LYS 11 HE1 LYS 11 5.577 -2.823 -4.022 59 HZ1 LYS 11 HZ1 LYS 11 6.631 -2.659 -6.672 60 HZ2 LYS 11 HZ2 LYS 11 7.825 -3.091 -5.557 61 HZ3 LYS 11 HZ3 LYS 11 6.935 -1.664 -5.330 62 H TRP 12 HN TRP 12 2.374 -4.075 -4.702 63 HA TRP 12 HA TRP 12 3.416 -1.564 -4.604 64 HB2 TRP 12 HB2 TRP 12 2.146 -2.213 -6.553 65 HB3 TRP 12 HB1 TRP 12 0.677 -2.368 -5.605 66 HD1 TRP 12 HD1 TRP 12 2.644 0.159 -7.613 67 HE1 TRP 12 HE1 TRP 12 1.432 2.437 -7.553 68 HE3 TRP 12 HE3 TRP 12 -0.746 -0.846 -3.990 69 HZ2 TRP 12 HZ2 TRP 12 -0.714 3.650 -6.111 70 HZ3 TRP 12 HZ3 TRP 12 -2.355 0.887 -3.298 71 HH2 TRP 12 HH2 TRP 12 -2.339 3.100 -4.317 72 H CYS 13 HN CYS 13 0.590 -2.703 -2.992 73 HA CYS 13 HA CYS 13 -0.439 -0.344 -2.048 74 HB2 CYS 13 HB2 CYS 13 -0.386 -3.051 -0.738 75 HB3 CYS 13 HB1 CYS 13 -1.509 -1.746 -0.365 76 H ARG 14 HN ARG 14 2.036 -2.428 -0.522 77 HA ARG 14 HA ARG 14 2.278 -0.455 1.631 78 HB2 ARG 14 HB2 ARG 14 4.022 -1.954 2.543 79 HB3 ARG 14 HB1 ARG 14 2.479 -2.737 2.302 80 HG2 ARG 14 HG2 ARG 14 3.593 -4.364 1.301 81 HG3 ARG 14 HG1 ARG 14 3.821 -3.248 -0.047 82 HD2 ARG 14 HD2 ARG 14 5.689 -3.260 2.296 83 HD3 ARG 14 HD1 ARG 14 5.890 -4.399 0.966 84 HE ARG 14 HE ARG 14 5.695 -1.978 -0.255 85 HH11 ARG 14 HH11 ARG 14 7.636 -3.124 2.382 86 HH12 ARG 14 HH12 ARG 14 9.067 -2.273 1.902 87 HH21 ARG 14 HH21 ARG 14 7.599 -0.829 -0.953 88 HH22 ARG 14 HH22 ARG 14 9.036 -0.953 0.008 89 H ASP 15 HN ASP 15 3.357 -0.812 -1.396 90 HA ASP 15 HA ASP 15 6.005 0.296 -0.989 91 HB2 ASP 15 HB2 ASP 15 5.381 -1.636 -2.551 92 HB3 ASP 15 HB1 ASP 15 4.680 -0.409 -3.596 93 H HIS 16 HN HIS 16 2.816 1.409 -1.811 94 HA HIS 16 HA HIS 16 3.975 4.020 -2.388 95 HB2 HIS 16 HB2 HIS 16 2.612 2.249 -4.297 96 HB3 HIS 16 HB1 HIS 16 2.156 3.938 -4.351 97 HD1 HIS 16 HD1 HIS 16 4.559 5.532 -4.295 98 HD2 HIS 16 HD2 HIS 16 4.625 1.741 -5.996 99 HE1 HIS 16 HE1 HIS 16 6.570 5.507 -5.803 100 H ALA 17 HN ALA 17 1.557 2.563 -0.546 101 HA ALA 17 HA ALA 17 0.214 5.122 -0.404 102 HB1 ALA 17 HB1 ALA 17 -0.928 4.261 -2.314 103 HB2 ALA 17 HB2 ALA 17 -2.029 4.247 -0.937 104 HB3 ALA 17 HB3 ALA 17 -1.273 2.748 -1.476 105 H ARG 18 HN ARG 18 -1.239 5.406 1.233 106 HA ARG 18 HA ARG 18 -1.004 3.454 3.405 107 HB2 ARG 18 HB2 ARG 18 -1.739 5.341 4.877 108 HB3 ARG 18 HB1 ARG 18 -0.212 5.630 4.062 109 HG2 ARG 18 HG2 ARG 18 -1.205 7.657 3.771 110 HG3 ARG 18 HG1 ARG 18 -1.763 6.844 2.308 111 HD2 ARG 18 HD2 ARG 18 -3.864 6.274 3.445 112 HD3 ARG 18 HD1 ARG 18 -3.303 7.115 4.888 113 HE ARG 18 HE ARG 18 -3.180 8.926 2.785 114 HH11 ARG 18 HH11 ARG 18 -5.608 7.084 4.495 115 HH12 ARG 18 HH12 ARG 18 -6.864 8.254 4.253 116 HH21 ARG 18 HH21 ARG 18 -4.834 10.488 2.453 117 HH22 ARG 18 HH22 ARG 18 -6.420 10.198 3.085 118 H CYS 19 HN CYS 19 -2.785 3.262 1.063 119 HA CYS 19 HA CYS 19 -5.408 3.976 1.657 120 HB2 CYS 19 HB2 CYS 19 -6.055 2.857 -0.220 121 HB3 CYS 19 HB1 CYS 19 -4.338 3.044 -0.548 122 H CYS 20 HN CYS 20 -3.499 1.295 2.817 123 HA CYS 20 HA CYS 20 -5.909 -0.058 3.882 124 HB2 CYS 20 HB2 CYS 20 -4.167 -1.444 2.840 125 HB3 CYS 20 HB1 CYS 20 -2.994 -0.865 4.003 126 HN1 NH2 21 HN1 NH2 21 -4.262 2.587 5.086 127 HN2 NH2 21 HN2 NH2 21 -3.289 1.812 6.287 Start of MODEL 5 1 H1 PCA 1 HT1 PCA 1 -8.514 2.940 -2.278 2 H2 PCA 1 HT2 PCA 1 -8.930 1.334 -2.594 3 H3 PCA 1 HT3 PCA 1 -7.308 1.760 -2.390 4 HA PCA 1 HA PCA 1 -9.069 0.847 -0.547 5 HB2 PCA 1 HB2 PCA 1 -8.632 3.456 0.621 6 HB3 PCA 1 HB1 PCA 1 -10.131 2.543 0.361 7 HG2 PCA 1 HG2 PCA 1 -10.597 3.811 -1.457 8 HG3 PCA 1 HG1 PCA 1 -9.102 4.739 -1.184 9 H ASN 2 HN ASN 2 -8.336 0.007 1.274 10 HA ASN 2 HA ASN 2 -5.755 0.594 2.307 11 HB2 ASN 2 HB2 ASN 2 -7.805 -1.494 2.833 12 HB3 ASN 2 HB1 ASN 2 -6.192 -1.712 3.478 13 HD21 ASN 2 HD21 ASN 2 -5.947 -1.039 5.448 14 HD22 ASN 2 HD22 ASN 2 -6.781 0.268 6.200 15 H CYS 3 HN CYS 3 -4.604 0.382 0.246 16 HA CYS 3 HA CYS 3 -4.055 -2.380 -0.547 17 HB2 CYS 3 HB2 CYS 3 -4.651 -0.834 -2.327 18 HB3 CYS 3 HB1 CYS 3 -3.360 0.259 -1.848 19 H CYS 4 HN CYS 4 -2.584 0.232 1.175 20 HA CYS 4 HA CYS 4 0.040 -1.076 1.003 21 HB2 CYS 4 HB2 CYS 4 0.136 1.711 1.669 22 HB3 CYS 4 HB1 CYS 4 0.871 0.838 0.334 23 H ASN 5 HN ASN 5 -0.907 -2.128 3.215 24 HA ASN 5 HA ASN 5 -0.042 -0.365 5.431 25 HB2 ASN 5 HB2 ASN 5 -2.301 -1.350 5.768 26 HB3 ASN 5 HB1 ASN 5 -1.631 -2.960 5.583 27 HD21 ASN 5 HD21 ASN 5 -2.664 -0.766 7.756 28 HD22 ASN 5 HD22 ASN 5 -1.787 -1.290 9.152 29 H GLY 6 HN GLY 6 0.244 -3.255 3.692 30 HA2 GLY 6 HA2 GLY 6 3.014 -3.561 4.162 31 HA3 GLY 6 HA1 GLY 6 2.086 -4.791 5.021 32 H GLY 7 HN GLY 7 1.273 -3.228 1.992 33 HA2 GLY 7 HA2 GLY 7 1.288 -4.070 -0.183 34 HA3 GLY 7 HA1 GLY 7 2.004 -5.562 0.427 35 H CYS 8 HN CYS 8 -0.846 -3.956 1.643 36 HA CYS 8 HA CYS 8 -2.428 -6.154 1.977 37 HB2 CYS 8 HB2 CYS 8 -3.524 -3.441 1.206 38 HB3 CYS 8 HB1 CYS 8 -4.290 -4.659 2.215 39 H SER 9 HN SER 9 -2.699 -3.905 -0.785 40 HA SER 9 HA SER 9 -4.041 -6.046 -2.251 41 HB2 SER 9 HB2 SER 9 -3.918 -3.137 -3.029 42 HB3 SER 9 HB1 SER 9 -4.973 -4.384 -3.697 43 HG SER 9 HG SER 9 -5.703 -4.574 -1.382 44 H SER 10 HN SER 10 -1.318 -3.739 -2.684 45 HA SER 10 HA SER 10 -0.158 -5.621 -4.584 46 HB2 SER 10 HB2 SER 10 -0.798 -2.765 -5.334 47 HB3 SER 10 HB1 SER 10 0.182 -3.866 -6.302 48 HG SER 10 HG SER 10 -2.127 -5.064 -5.647 49 H LYS 11 HN LYS 11 1.964 -4.786 -5.471 50 HA LYS 11 HA LYS 11 3.759 -4.390 -3.342 51 HB2 LYS 11 HB2 LYS 11 4.245 -5.678 -5.406 52 HB3 LYS 11 HB1 LYS 11 4.298 -4.172 -6.306 53 HG2 LYS 11 HG2 LYS 11 6.089 -4.457 -3.949 54 HG3 LYS 11 HG1 LYS 11 6.488 -5.348 -5.418 55 HD2 LYS 11 HD2 LYS 11 6.441 -3.242 -6.690 56 HD3 LYS 11 HD1 LYS 11 6.067 -2.363 -5.206 57 HE2 LYS 11 HE2 LYS 11 8.192 -3.076 -4.239 58 HE3 LYS 11 HE1 LYS 11 8.561 -3.991 -5.699 59 HZ1 LYS 11 HZ1 LYS 11 8.901 -1.196 -5.167 60 HZ2 LYS 11 HZ2 LYS 11 8.023 -1.463 -6.592 61 HZ3 LYS 11 HZ3 LYS 11 9.556 -2.148 -6.408 62 H TRP 12 HN TRP 12 2.809 -2.154 -5.996 63 HA TRP 12 HA TRP 12 4.529 -0.072 -5.424 64 HB2 TRP 12 HB2 TRP 12 3.154 0.147 -7.383 65 HB3 TRP 12 HB1 TRP 12 1.683 0.004 -6.440 66 HD1 TRP 12 HD1 TRP 12 4.057 2.590 -7.822 67 HE1 TRP 12 HE1 TRP 12 3.301 4.945 -7.085 68 HE3 TRP 12 HE3 TRP 12 0.603 1.264 -4.367 69 HZ2 TRP 12 HZ2 TRP 12 1.446 6.087 -5.227 70 HZ3 TRP 12 HZ3 TRP 12 -0.634 3.002 -3.135 71 HH2 TRP 12 HH2 TRP 12 -0.218 5.368 -3.526 72 H CYS 13 HN CYS 13 1.484 -0.823 -4.023 73 HA CYS 13 HA CYS 13 1.126 1.397 -2.456 74 HB2 CYS 13 HB2 CYS 13 0.301 -1.460 -1.981 75 HB3 CYS 13 HB1 CYS 13 -0.401 -0.050 -1.189 76 H ARG 14 HN ARG 14 2.743 -1.652 -1.587 77 HA ARG 14 HA ARG 14 3.376 -0.615 1.042 78 HB2 ARG 14 HB2 ARG 14 4.648 -2.695 1.339 79 HB3 ARG 14 HB1 ARG 14 3.000 -2.969 0.824 80 HG2 ARG 14 HG2 ARG 14 3.744 -4.244 -0.814 81 HG3 ARG 14 HG1 ARG 14 4.557 -2.840 -1.511 82 HD2 ARG 14 HD2 ARG 14 5.766 -4.420 0.719 83 HD3 ARG 14 HD1 ARG 14 5.979 -4.897 -0.962 84 HE ARG 14 HE ARG 14 6.716 -2.295 -0.945 85 HH11 ARG 14 HH11 ARG 14 7.559 -4.939 1.146 86 HH12 ARG 14 HH12 ARG 14 9.225 -4.488 1.295 87 HH21 ARG 14 HH21 ARG 14 8.942 -1.669 -0.804 88 HH22 ARG 14 HH22 ARG 14 10.007 -2.611 0.197 89 H ASP 15 HN ASP 15 4.605 -0.190 -1.958 90 HA ASP 15 HA ASP 15 7.322 0.334 -0.996 91 HB2 ASP 15 HB2 ASP 15 6.598 -1.186 -3.089 92 HB3 ASP 15 HB1 ASP 15 6.673 0.377 -3.895 93 H HIS 16 HN HIS 16 4.809 2.030 -0.768 94 HA HIS 16 HA HIS 16 6.101 4.438 -1.710 95 HB2 HIS 16 HB2 HIS 16 4.452 3.465 -3.495 96 HB3 HIS 16 HB1 HIS 16 3.229 4.196 -2.459 97 HD1 HIS 16 HD1 HIS 16 6.501 5.278 -4.073 98 HD2 HIS 16 HD2 HIS 16 2.743 6.777 -3.114 99 HE1 HIS 16 HE1 HIS 16 6.472 7.638 -4.948 100 H ALA 17 HN ALA 17 3.327 3.065 0.109 101 HA ALA 17 HA ALA 17 3.709 5.080 2.122 102 HB1 ALA 17 HB1 ALA 17 2.294 6.679 1.542 103 HB2 ALA 17 HB2 ALA 17 1.011 5.503 1.245 104 HB3 ALA 17 HB3 ALA 17 2.165 5.895 -0.032 105 H ARG 18 HN ARG 18 1.934 5.203 3.678 106 HA ARG 18 HA ARG 18 1.074 2.489 4.289 107 HB2 ARG 18 HB2 ARG 18 0.543 3.561 6.568 108 HB3 ARG 18 HB1 ARG 18 2.232 3.357 6.134 109 HG2 ARG 18 HG2 ARG 18 2.185 5.479 7.042 110 HG3 ARG 18 HG1 ARG 18 2.082 5.803 5.312 111 HD2 ARG 18 HD2 ARG 18 -0.338 6.062 5.500 112 HD3 ARG 18 HD1 ARG 18 -0.250 5.706 7.224 113 HE ARG 18 HE ARG 18 1.439 7.868 6.703 114 HH11 ARG 18 HH11 ARG 18 -1.971 7.104 6.640 115 HH12 ARG 18 HH12 ARG 18 -2.480 8.722 6.993 116 HH21 ARG 18 HH21 ARG 18 0.780 10.019 7.172 117 HH22 ARG 18 HH22 ARG 18 -0.908 10.387 7.295 118 H CYS 19 HN CYS 19 -0.257 3.727 2.212 119 HA CYS 19 HA CYS 19 -2.556 5.155 2.886 120 HB2 CYS 19 HB2 CYS 19 -3.217 3.509 0.692 121 HB3 CYS 19 HB1 CYS 19 -2.752 5.206 0.685 122 H CYS 20 HN CYS 20 -1.708 1.888 3.393 123 HA CYS 20 HA CYS 20 -4.553 1.218 4.058 124 HB2 CYS 20 HB2 CYS 20 -3.763 -0.272 2.374 125 HB3 CYS 20 HB1 CYS 20 -2.254 -0.536 3.211 126 HN1 NH2 21 HN1 NH2 21 -2.017 2.396 5.773 127 HN2 NH2 21 HN2 NH2 21 -1.420 0.973 6.554 Start of MODEL 6 1 H1 PCA 1 HT1 PCA 1 -8.723 2.764 -2.503 2 H2 PCA 1 HT2 PCA 1 -8.171 2.665 -0.910 3 H3 PCA 1 HT3 PCA 1 -9.418 1.652 -1.436 4 HA PCA 1 HA PCA 1 -7.172 1.453 -3.087 5 HB2 PCA 1 HB2 PCA 1 -8.113 -0.966 -1.819 6 HB3 PCA 1 HB1 PCA 1 -8.257 -0.413 -3.498 7 HG2 PCA 1 HG2 PCA 1 -10.409 0.182 -3.118 8 HG3 PCA 1 HG1 PCA 1 -10.261 -0.365 -1.429 9 H ASN 2 HN ASN 2 -7.301 0.648 0.335 10 HA ASN 2 HA ASN 2 -4.553 1.322 0.644 11 HB2 ASN 2 HB2 ASN 2 -6.697 0.273 2.385 12 HB3 ASN 2 HB1 ASN 2 -5.048 -0.010 2.905 13 HD21 ASN 2 HD21 ASN 2 -4.371 1.415 4.282 14 HD22 ASN 2 HD22 ASN 2 -4.751 3.095 4.286 15 H CYS 3 HN CYS 3 -3.805 -0.199 -1.096 16 HA CYS 3 HA CYS 3 -3.545 -2.944 -0.091 17 HB2 CYS 3 HB2 CYS 3 -2.812 -3.478 -2.399 18 HB3 CYS 3 HB1 CYS 3 -4.430 -2.792 -2.328 19 H CYS 4 HN CYS 4 -1.809 -0.086 -0.587 20 HA CYS 4 HA CYS 4 0.814 -1.284 -0.717 21 HB2 CYS 4 HB2 CYS 4 0.486 1.641 -0.608 22 HB3 CYS 4 HB1 CYS 4 1.470 0.647 -1.674 23 H ASN 5 HN ASN 5 0.795 -2.058 1.540 24 HA ASN 5 HA ASN 5 2.233 -0.202 3.205 25 HB2 ASN 5 HB2 ASN 5 0.130 0.347 4.142 26 HB3 ASN 5 HB1 ASN 5 -0.443 -1.311 4.086 27 HD21 ASN 5 HD21 ASN 5 -0.586 -2.183 6.013 28 HD22 ASN 5 HD22 ASN 5 0.442 -1.862 7.361 29 H GLY 6 HN GLY 6 0.798 -3.261 2.590 30 HA2 GLY 6 HA2 GLY 6 3.258 -4.624 3.116 31 HA3 GLY 6 HA1 GLY 6 2.010 -4.997 4.300 32 H GLY 7 HN GLY 7 1.285 -4.190 0.977 33 HA2 GLY 7 HA2 GLY 7 0.519 -5.503 -0.766 34 HA3 GLY 7 HA1 GLY 7 1.130 -6.920 0.091 35 H CYS 8 HN CYS 8 -0.994 -4.516 1.386 36 HA CYS 8 HA CYS 8 -2.776 -6.171 2.621 37 HB2 CYS 8 HB2 CYS 8 -3.643 -3.536 1.428 38 HB3 CYS 8 HB1 CYS 8 -4.110 -4.245 2.971 39 H SER 9 HN SER 9 -3.431 -4.502 -0.459 40 HA SER 9 HA SER 9 -5.321 -6.634 -1.107 41 HB2 SER 9 HB2 SER 9 -5.101 -3.960 -2.485 42 HB3 SER 9 HB1 SER 9 -6.402 -5.142 -2.638 43 HG SER 9 HG SER 9 -6.697 -4.811 -0.302 44 H SER 10 HN SER 10 -2.382 -5.072 -2.345 45 HA SER 10 HA SER 10 -2.091 -7.277 -4.228 46 HB2 SER 10 HB2 SER 10 -2.057 -4.390 -5.124 47 HB3 SER 10 HB1 SER 10 -1.663 -5.781 -6.134 48 HG SER 10 HG SER 10 -3.999 -6.296 -5.042 49 H LYS 11 HN LYS 11 0.004 -7.289 -5.353 50 HA LYS 11 HA LYS 11 2.141 -7.060 -3.530 51 HB2 LYS 11 HB2 LYS 11 1.954 -8.865 -5.160 52 HB3 LYS 11 HB1 LYS 11 2.149 -7.714 -6.473 53 HG2 LYS 11 HG2 LYS 11 4.401 -7.193 -5.676 54 HG3 LYS 11 HG1 LYS 11 4.203 -8.364 -4.371 55 HD2 LYS 11 HD2 LYS 11 4.030 -9.025 -7.308 56 HD3 LYS 11 HD1 LYS 11 5.467 -9.241 -6.315 57 HE2 LYS 11 HE2 LYS 11 4.223 -10.779 -4.862 58 HE3 LYS 11 HE1 LYS 11 2.797 -10.571 -5.878 59 HZ1 LYS 11 HZ1 LYS 11 4.480 -12.558 -6.214 60 HZ2 LYS 11 HZ2 LYS 11 5.265 -11.421 -7.188 61 HZ3 LYS 11 HZ3 LYS 11 3.663 -11.853 -7.517 62 H TRP 12 HN TRP 12 1.577 -5.334 -6.657 63 HA TRP 12 HA TRP 12 3.885 -3.809 -6.712 64 HB2 TRP 12 HB2 TRP 12 2.447 -3.637 -8.619 65 HB3 TRP 12 HB1 TRP 12 1.091 -3.115 -7.634 66 HD1 TRP 12 HD1 TRP 12 4.002 -1.735 -9.622 67 HE1 TRP 12 HE1 TRP 12 4.012 0.841 -9.455 68 HE3 TRP 12 HE3 TRP 12 0.564 -1.172 -5.959 69 HZ2 TRP 12 HZ2 TRP 12 2.700 2.866 -7.915 70 HZ3 TRP 12 HZ3 TRP 12 -0.035 1.080 -5.163 71 HH2 TRP 12 HH2 TRP 12 1.018 3.068 -6.094 72 H CYS 13 HN CYS 13 0.962 -3.325 -4.997 73 HA CYS 13 HA CYS 13 1.260 -0.780 -4.061 74 HB2 CYS 13 HB2 CYS 13 0.050 -3.155 -2.668 75 HB3 CYS 13 HB1 CYS 13 -0.312 -1.462 -2.344 76 H ARG 14 HN ARG 14 2.499 -3.790 -2.587 77 HA ARG 14 HA ARG 14 3.675 -2.235 -0.429 78 HB2 ARG 14 HB2 ARG 14 4.605 -4.381 0.354 79 HB3 ARG 14 HB1 ARG 14 2.871 -4.382 0.160 80 HG2 ARG 14 HG2 ARG 14 3.158 -6.325 -0.872 81 HG3 ARG 14 HG1 ARG 14 3.691 -5.354 -2.245 82 HD2 ARG 14 HD2 ARG 14 5.642 -6.144 -0.125 83 HD3 ARG 14 HD1 ARG 14 5.175 -7.302 -1.367 84 HE ARG 14 HE ARG 14 5.850 -5.051 -2.745 85 HH11 ARG 14 HH11 ARG 14 7.462 -6.909 -0.293 86 HH12 ARG 14 HH12 ARG 14 9.033 -6.785 -1.012 87 HH21 ARG 14 HH21 ARG 14 7.951 -4.875 -3.756 88 HH22 ARG 14 HH22 ARG 14 9.308 -5.617 -2.981 89 H ASP 15 HN ASP 15 4.480 -2.809 -3.523 90 HA ASP 15 HA ASP 15 7.349 -2.927 -3.060 91 HB2 ASP 15 HB2 ASP 15 6.334 -4.453 -4.702 92 HB3 ASP 15 HB1 ASP 15 5.752 -3.071 -5.623 93 H HIS 16 HN HIS 16 4.865 -0.693 -4.168 94 HA HIS 16 HA HIS 16 7.006 1.299 -4.465 95 HB2 HIS 16 HB2 HIS 16 5.211 0.245 -6.481 96 HB3 HIS 16 HB1 HIS 16 5.187 1.996 -6.399 97 HD1 HIS 16 HD1 HIS 16 7.856 -0.761 -6.581 98 HD2 HIS 16 HD2 HIS 16 7.113 3.122 -7.917 99 HE1 HIS 16 HE1 HIS 16 9.816 -0.146 -8.027 100 H ALA 17 HN ALA 17 4.355 0.904 -2.549 101 HA ALA 17 HA ALA 17 4.035 3.784 -2.482 102 HB1 ALA 17 HB1 ALA 17 2.313 2.400 -4.115 103 HB2 ALA 17 HB2 ALA 17 2.088 4.033 -3.490 104 HB3 ALA 17 HB3 ALA 17 1.385 2.659 -2.638 105 H ARG 18 HN ARG 18 3.043 4.646 -0.746 106 HA ARG 18 HA ARG 18 2.700 2.829 1.529 107 HB2 ARG 18 HB2 ARG 18 2.917 4.912 2.920 108 HB3 ARG 18 HB1 ARG 18 4.356 4.507 2.001 109 HG2 ARG 18 HG2 ARG 18 4.256 6.759 1.651 110 HG3 ARG 18 HG1 ARG 18 3.334 6.189 0.259 111 HD2 ARG 18 HD2 ARG 18 1.250 6.580 1.492 112 HD3 ARG 18 HD1 ARG 18 2.179 7.158 2.873 113 HE ARG 18 HE ARG 18 2.931 8.691 0.682 114 HH11 ARG 18 HH11 ARG 18 0.041 8.071 2.548 115 HH12 ARG 18 HH12 ARG 18 -0.621 9.654 2.305 116 HH21 ARG 18 HH21 ARG 18 2.067 10.793 0.349 117 HH22 ARG 18 HH22 ARG 18 0.537 11.208 1.048 118 H CYS 19 HN CYS 19 0.797 3.318 -0.668 119 HA CYS 19 HA CYS 19 -1.235 5.064 0.060 120 HB2 CYS 19 HB2 CYS 19 -2.457 4.271 -1.697 121 HB3 CYS 19 HB1 CYS 19 -0.843 3.753 -2.162 122 H CYS 20 HN CYS 20 -0.597 1.782 1.113 123 HA CYS 20 HA CYS 20 -3.214 1.622 2.467 124 HB2 CYS 20 HB2 CYS 20 -2.367 -0.395 1.357 125 HB3 CYS 20 HB1 CYS 20 -0.928 -0.363 2.354 126 HN1 NH2 21 HN1 NH2 21 0.249 2.287 4.135 127 HN2 NH2 21 HN2 NH2 21 -0.813 3.593 3.753 Start of MODEL 7 1 H1 PCA 1 HT1 PCA 1 -10.586 -2.521 -0.243 2 H2 PCA 1 HT2 PCA 1 -10.973 -1.238 -1.271 3 H3 PCA 1 HT3 PCA 1 -11.214 -1.089 0.395 4 HA PCA 1 HA PCA 1 -9.357 0.008 0.289 5 HB2 PCA 1 HB2 PCA 1 -7.926 -1.220 -1.904 6 HB3 PCA 1 HB1 PCA 1 -8.563 0.426 -1.719 7 HG2 PCA 1 HG2 PCA 1 -10.331 -0.104 -3.031 8 HG3 PCA 1 HG1 PCA 1 -9.685 -1.753 -3.225 9 H ASN 2 HN ASN 2 -7.444 0.106 1.279 10 HA ASN 2 HA ASN 2 -5.820 -0.570 2.701 11 HB2 ASN 2 HB2 ASN 2 -7.964 -2.585 3.251 12 HB3 ASN 2 HB1 ASN 2 -6.414 -2.689 4.073 13 HD21 ASN 2 HD21 ASN 2 -6.371 -1.783 5.958 14 HD22 ASN 2 HD22 ASN 2 -7.289 -0.415 6.462 15 H CYS 3 HN CYS 3 -4.746 -1.065 0.489 16 HA CYS 3 HA CYS 3 -4.133 -3.922 0.303 17 HB2 CYS 3 HB2 CYS 3 -3.201 -3.396 -1.900 18 HB3 CYS 3 HB1 CYS 3 -4.865 -2.845 -1.758 19 H CYS 4 HN CYS 4 -2.812 -1.104 1.584 20 HA CYS 4 HA CYS 4 -0.053 -2.050 1.345 21 HB2 CYS 4 HB2 CYS 4 -0.299 0.670 2.187 22 HB3 CYS 4 HB1 CYS 4 0.441 0.007 0.736 23 H ASN 5 HN ASN 5 -0.547 -3.388 3.378 24 HA ASN 5 HA ASN 5 0.550 -1.946 5.634 25 HB2 ASN 5 HB2 ASN 5 -1.952 -1.778 5.955 26 HB3 ASN 5 HB1 ASN 5 -2.015 -3.531 6.035 27 HD21 ASN 5 HD21 ASN 5 -2.160 -4.239 8.026 28 HD22 ASN 5 HD22 ASN 5 -1.439 -3.526 9.421 29 H GLY 6 HN GLY 6 1.205 -3.748 3.636 30 HA2 GLY 6 HA2 GLY 6 3.011 -5.391 4.281 31 HA3 GLY 6 HA1 GLY 6 1.715 -6.256 5.095 32 H GLY 7 HN GLY 7 1.129 -4.545 2.141 33 HA2 GLY 7 HA2 GLY 7 0.765 -5.271 -0.014 34 HA3 GLY 7 HA1 GLY 7 1.588 -6.772 0.402 35 H CYS 8 HN CYS 8 -1.125 -5.368 2.079 36 HA CYS 8 HA CYS 8 -2.612 -7.604 2.464 37 HB2 CYS 8 HB2 CYS 8 -3.918 -4.948 1.850 38 HB3 CYS 8 HB1 CYS 8 -4.464 -6.191 2.965 39 H SER 9 HN SER 9 -3.306 -5.260 -0.123 40 HA SER 9 HA SER 9 -4.589 -7.421 -1.616 41 HB2 SER 9 HB2 SER 9 -4.825 -4.492 -2.258 42 HB3 SER 9 HB1 SER 9 -5.866 -5.814 -2.788 43 HG SER 9 HG SER 9 -6.229 -6.085 -0.399 44 H SER 10 HN SER 10 -2.023 -4.962 -1.992 45 HA SER 10 HA SER 10 -1.075 -6.470 -4.305 46 HB2 SER 10 HB2 SER 10 -1.664 -3.510 -4.431 47 HB3 SER 10 HB1 SER 10 -0.895 -4.458 -5.704 48 HG SER 10 HG SER 10 -3.098 -5.737 -5.083 49 H LYS 11 HN LYS 11 1.001 -5.711 -5.156 50 HA LYS 11 HA LYS 11 2.956 -5.563 -3.131 51 HB2 LYS 11 HB2 LYS 11 3.289 -6.790 -5.206 52 HB3 LYS 11 HB1 LYS 11 3.189 -5.298 -6.128 53 HG2 LYS 11 HG2 LYS 11 5.214 -4.503 -4.888 54 HG3 LYS 11 HG1 LYS 11 5.350 -6.127 -4.210 55 HD2 LYS 11 HD2 LYS 11 5.284 -5.534 -7.165 56 HD3 LYS 11 HD1 LYS 11 6.764 -5.714 -6.231 57 HE2 LYS 11 HE2 LYS 11 4.629 -7.829 -6.430 58 HE3 LYS 11 HE1 LYS 11 6.053 -7.768 -7.467 59 HZ1 LYS 11 HZ1 LYS 11 7.080 -8.937 -5.907 60 HZ2 LYS 11 HZ2 LYS 11 5.805 -8.755 -4.812 61 HZ3 LYS 11 HZ3 LYS 11 7.017 -7.578 -4.902 62 H TRP 12 HN TRP 12 2.031 -3.167 -5.656 63 HA TRP 12 HA TRP 12 3.884 -1.203 -5.112 64 HB2 TRP 12 HB2 TRP 12 2.460 -0.813 -6.985 65 HB3 TRP 12 HB1 TRP 12 1.013 -0.988 -6.011 66 HD1 TRP 12 HD1 TRP 12 3.406 1.639 -7.298 67 HE1 TRP 12 HE1 TRP 12 2.685 3.961 -6.430 68 HE3 TRP 12 HE3 TRP 12 -0.030 0.169 -3.890 69 HZ2 TRP 12 HZ2 TRP 12 0.864 5.025 -4.492 70 HZ3 TRP 12 HZ3 TRP 12 -1.237 1.852 -2.551 71 HH2 TRP 12 HH2 TRP 12 -0.799 4.234 -2.816 72 H CYS 13 HN CYS 13 0.900 -1.853 -3.568 73 HA CYS 13 HA CYS 13 0.686 0.326 -1.926 74 HB2 CYS 13 HB2 CYS 13 -0.155 -2.510 -1.375 75 HB3 CYS 13 HB1 CYS 13 -0.842 -1.056 -0.660 76 H ARG 14 HN ARG 14 2.295 -2.777 -1.235 77 HA ARG 14 HA ARG 14 3.015 -1.860 1.409 78 HB2 ARG 14 HB2 ARG 14 4.263 -3.941 1.617 79 HB3 ARG 14 HB1 ARG 14 2.628 -4.201 1.063 80 HG2 ARG 14 HG2 ARG 14 3.451 -5.467 -0.547 81 HG3 ARG 14 HG1 ARG 14 4.133 -4.004 -1.262 82 HD2 ARG 14 HD2 ARG 14 5.561 -5.461 0.925 83 HD3 ARG 14 HD1 ARG 14 5.699 -5.991 -0.750 84 HE ARG 14 HE ARG 14 6.258 -3.332 -0.845 85 HH11 ARG 14 HH11 ARG 14 7.453 -5.911 1.156 86 HH12 ARG 14 HH12 ARG 14 9.096 -5.363 1.143 87 HH21 ARG 14 HH21 ARG 14 8.461 -2.572 -0.908 88 HH22 ARG 14 HH22 ARG 14 9.663 -3.459 -0.024 89 H ASP 15 HN ASP 15 4.242 -1.296 -1.608 90 HA ASP 15 HA ASP 15 6.944 -0.829 -0.569 91 HB2 ASP 15 HB2 ASP 15 6.545 -2.330 -2.609 92 HB3 ASP 15 HB1 ASP 15 6.121 -0.854 -3.472 93 H HIS 16 HN HIS 16 4.323 0.863 -0.502 94 HA HIS 16 HA HIS 16 5.702 3.303 -1.253 95 HB2 HIS 16 HB2 HIS 16 3.473 2.178 -2.715 96 HB3 HIS 16 HB1 HIS 16 3.146 3.813 -2.158 97 HD1 HIS 16 HD1 HIS 16 6.246 2.179 -3.689 98 HD2 HIS 16 HD2 HIS 16 3.798 5.514 -4.143 99 HE1 HIS 16 HE1 HIS 16 7.204 3.463 -5.627 100 H ALA 17 HN ALA 17 2.946 1.866 0.536 101 HA ALA 17 HA ALA 17 3.230 3.968 2.479 102 HB1 ALA 17 HB1 ALA 17 1.667 5.434 1.914 103 HB2 ALA 17 HB2 ALA 17 0.504 4.160 1.545 104 HB3 ALA 17 HB3 ALA 17 1.678 4.662 0.328 105 H ARG 18 HN ARG 18 1.504 4.040 4.072 106 HA ARG 18 HA ARG 18 0.767 1.307 4.776 107 HB2 ARG 18 HB2 ARG 18 0.284 2.448 7.056 108 HB3 ARG 18 HB1 ARG 18 1.951 2.180 6.579 109 HG2 ARG 18 HG2 ARG 18 1.964 4.329 7.449 110 HG3 ARG 18 HG1 ARG 18 1.887 4.593 5.709 111 HD2 ARG 18 HD2 ARG 18 0.365 6.079 6.919 112 HD3 ARG 18 HD1 ARG 18 -0.512 4.978 5.856 113 HE ARG 18 HE ARG 18 -0.383 3.802 8.381 114 HH11 ARG 18 HH11 ARG 18 -1.818 6.617 6.880 115 HH12 ARG 18 HH12 ARG 18 -3.183 6.654 7.943 116 HH21 ARG 18 HH21 ARG 18 -2.187 3.837 9.790 117 HH22 ARG 18 HH22 ARG 18 -3.394 5.065 9.605 118 H CYS 19 HN CYS 19 -0.694 2.569 2.743 119 HA CYS 19 HA CYS 19 -2.992 3.878 3.653 120 HB2 CYS 19 HB2 CYS 19 -3.786 2.538 1.347 121 HB3 CYS 19 HB1 CYS 19 -3.203 4.192 1.476 122 H CYS 20 HN CYS 20 -2.070 0.581 3.800 123 HA CYS 20 HA CYS 20 -4.881 -0.297 4.242 124 HB2 CYS 20 HB2 CYS 20 -3.557 -1.776 2.870 125 HB3 CYS 20 HB1 CYS 20 -2.295 -1.850 4.078 126 HN1 NH2 21 HN1 NH2 21 -2.228 0.153 7.161 127 HN2 NH2 21 HN2 NH2 21 -3.119 1.402 6.371 Start of MODEL 8 1 H1 PCA 1 HT1 PCA 1 -11.423 0.134 -1.788 2 H2 PCA 1 HT2 PCA 1 -10.571 -1.319 -1.699 3 H3 PCA 1 HT3 PCA 1 -11.210 -0.808 -3.177 4 HA PCA 1 HA PCA 1 -9.800 1.263 -2.683 5 HB2 PCA 1 HB2 PCA 1 -8.196 -0.740 -4.018 6 HB3 PCA 1 HB1 PCA 1 -9.106 0.635 -4.675 7 HG2 PCA 1 HG2 PCA 1 -10.766 -0.765 -5.320 8 HG3 PCA 1 HG1 PCA 1 -9.846 -2.145 -4.671 9 H ASN 2 HN ASN 2 -8.028 2.193 -2.014 10 HA ASN 2 HA ASN 2 -6.063 2.469 -0.869 11 HB2 ASN 2 HB2 ASN 2 -6.452 2.422 1.589 12 HB3 ASN 2 HB1 ASN 2 -7.693 3.272 0.683 13 HD21 ASN 2 HD21 ASN 2 -7.122 1.136 3.110 14 HD22 ASN 2 HD22 ASN 2 -8.665 0.375 3.202 15 H CYS 3 HN CYS 3 -4.577 1.000 -1.607 16 HA CYS 3 HA CYS 3 -4.401 -1.561 -0.200 17 HB2 CYS 3 HB2 CYS 3 -2.784 -2.143 -1.995 18 HB3 CYS 3 HB1 CYS 3 -4.390 -1.731 -2.585 19 H CYS 4 HN CYS 4 -2.661 1.372 -0.652 20 HA CYS 4 HA CYS 4 -0.150 0.547 0.329 21 HB2 CYS 4 HB2 CYS 4 -0.998 3.395 0.143 22 HB3 CYS 4 HB1 CYS 4 0.563 2.669 -0.207 23 H ASN 5 HN ASN 5 -0.852 -0.263 2.460 24 HA ASN 5 HA ASN 5 -0.345 1.741 4.481 25 HB2 ASN 5 HB2 ASN 5 -2.869 1.694 4.271 26 HB3 ASN 5 HB1 ASN 5 -2.816 0.004 4.752 27 HD21 ASN 5 HD21 ASN 5 -3.556 -0.125 6.734 28 HD22 ASN 5 HD22 ASN 5 -3.119 0.900 8.048 29 H GLY 6 HN GLY 6 -1.097 -1.464 3.491 30 HA2 GLY 6 HA2 GLY 6 1.180 -2.561 4.806 31 HA3 GLY 6 HA1 GLY 6 -0.313 -3.016 5.617 32 H GLY 7 HN GLY 7 -0.117 -2.417 2.179 33 HA2 GLY 7 HA2 GLY 7 -0.181 -3.880 0.390 34 HA3 GLY 7 HA1 GLY 7 0.208 -5.194 1.499 35 H CYS 8 HN CYS 8 -2.381 -2.927 1.910 36 HA CYS 8 HA CYS 8 -4.354 -4.696 2.577 37 HB2 CYS 8 HB2 CYS 8 -4.939 -2.157 1.040 38 HB3 CYS 8 HB1 CYS 8 -5.873 -2.880 2.346 39 H SER 9 HN SER 9 -3.974 -3.210 -0.643 40 HA SER 9 HA SER 9 -5.407 -5.492 -1.781 41 HB2 SER 9 HB2 SER 9 -4.802 -2.898 -3.199 42 HB3 SER 9 HB1 SER 9 -5.934 -4.158 -3.690 43 HG SER 9 HG SER 9 -6.862 -3.619 -1.442 44 H SER 10 HN SER 10 -2.332 -3.718 -2.019 45 HA SER 10 HA SER 10 -1.181 -6.001 -3.416 46 HB2 SER 10 HB2 SER 10 -1.028 -3.202 -4.550 47 HB3 SER 10 HB1 SER 10 -0.219 -4.627 -5.202 48 HG SER 10 HG SER 10 -2.736 -5.295 -4.971 49 H LYS 11 HN LYS 11 1.173 -5.868 -3.656 50 HA LYS 11 HA LYS 11 2.441 -5.251 -1.228 51 HB2 LYS 11 HB2 LYS 11 3.062 -7.161 -2.596 52 HB3 LYS 11 HB1 LYS 11 3.599 -6.091 -3.883 53 HG2 LYS 11 HG2 LYS 11 5.339 -5.204 -2.401 54 HG3 LYS 11 HG1 LYS 11 4.811 -6.315 -1.136 55 HD2 LYS 11 HD2 LYS 11 5.771 -7.174 -3.862 56 HD3 LYS 11 HD1 LYS 11 6.788 -7.101 -2.427 57 HE2 LYS 11 HE2 LYS 11 5.293 -8.707 -1.309 58 HE3 LYS 11 HE1 LYS 11 4.326 -8.804 -2.780 59 HZ1 LYS 11 HZ1 LYS 11 5.778 -10.194 -3.712 60 HZ2 LYS 11 HZ2 LYS 11 6.433 -10.399 -2.166 61 HZ3 LYS 11 HZ3 LYS 11 7.121 -9.281 -3.233 62 H TRP 12 HN TRP 12 2.901 -3.774 -4.493 63 HA TRP 12 HA TRP 12 4.935 -2.002 -3.882 64 HB2 TRP 12 HB2 TRP 12 4.231 -2.102 -6.173 65 HB3 TRP 12 HB1 TRP 12 2.584 -1.664 -5.753 66 HD1 TRP 12 HD1 TRP 12 5.882 -0.119 -6.772 67 HE1 TRP 12 HE1 TRP 12 5.637 2.449 -6.855 68 HE3 TRP 12 HE3 TRP 12 1.375 0.314 -4.523 69 HZ2 TRP 12 HZ2 TRP 12 3.729 4.419 -6.037 70 HZ3 TRP 12 HZ3 TRP 12 0.371 2.537 -4.189 71 HH2 TRP 12 HH2 TRP 12 1.520 4.558 -4.907 72 H CYS 13 HN CYS 13 1.568 -1.777 -3.308 73 HA CYS 13 HA CYS 13 1.274 0.824 -2.543 74 HB2 CYS 13 HB2 CYS 13 -0.092 -1.629 -1.460 75 HB3 CYS 13 HB1 CYS 13 -0.705 0.020 -1.368 76 H ARG 14 HN ARG 14 2.222 -1.943 -0.492 77 HA ARG 14 HA ARG 14 2.448 -0.143 1.787 78 HB2 ARG 14 HB2 ARG 14 3.230 -2.131 3.026 79 HB3 ARG 14 HB1 ARG 14 1.664 -2.317 2.280 80 HG2 ARG 14 HG2 ARG 14 2.426 -4.282 1.580 81 HG3 ARG 14 HG1 ARG 14 3.303 -3.346 0.368 82 HD2 ARG 14 HD2 ARG 14 4.504 -3.804 3.066 83 HD3 ARG 14 HD1 ARG 14 4.564 -5.075 1.847 84 HE ARG 14 HE ARG 14 5.474 -2.843 0.569 85 HH11 ARG 14 HH11 ARG 14 6.332 -4.402 3.550 86 HH12 ARG 14 HH12 ARG 14 8.038 -4.159 3.368 87 HH21 ARG 14 HH21 ARG 14 7.769 -2.509 0.277 88 HH22 ARG 14 HH22 ARG 14 8.852 -3.070 1.504 89 H ASP 15 HN ASP 15 4.295 -0.796 -0.791 90 HA ASP 15 HA ASP 15 6.840 -0.616 0.601 91 HB2 ASP 15 HB2 ASP 15 6.558 -2.302 -1.164 92 HB3 ASP 15 HB1 ASP 15 6.202 -1.029 -2.325 93 H HIS 16 HN HIS 16 4.705 1.340 -1.404 94 HA HIS 16 HA HIS 16 6.679 3.497 -1.114 95 HB2 HIS 16 HB2 HIS 16 5.782 2.192 -3.536 96 HB3 HIS 16 HB1 HIS 16 5.588 3.933 -3.603 97 HD1 HIS 16 HD1 HIS 16 8.354 1.427 -2.712 98 HD2 HIS 16 HD2 HIS 16 7.837 5.214 -4.387 99 HE1 HIS 16 HE1 HIS 16 10.641 2.179 -3.428 100 H ALA 17 HN ALA 17 3.508 2.954 -0.245 101 HA ALA 17 HA ALA 17 3.049 5.804 -0.423 102 HB1 ALA 17 HB1 ALA 17 2.161 4.264 -2.543 103 HB2 ALA 17 HB2 ALA 17 1.742 5.938 -2.179 104 HB3 ALA 17 HB3 ALA 17 0.724 4.625 -1.587 105 H ARG 18 HN ARG 18 1.197 6.606 0.542 106 HA ARG 18 HA ARG 18 0.244 4.908 2.724 107 HB2 ARG 18 HB2 ARG 18 -0.391 7.067 3.820 108 HB3 ARG 18 HB1 ARG 18 1.332 6.878 3.543 109 HG2 ARG 18 HG2 ARG 18 1.028 9.053 2.908 110 HG3 ARG 18 HG1 ARG 18 0.823 8.235 1.359 111 HD2 ARG 18 HD2 ARG 18 -1.609 8.292 1.661 112 HD3 ARG 18 HD1 ARG 18 -1.396 9.118 3.202 113 HE ARG 18 HE ARG 18 -0.094 10.624 1.254 114 HH11 ARG 18 HH11 ARG 18 -3.344 9.620 2.059 115 HH12 ARG 18 HH12 ARG 18 -4.094 11.028 1.382 116 HH21 ARG 18 HH21 ARG 18 -1.073 12.498 0.351 117 HH22 ARG 18 HH22 ARG 18 -2.796 12.671 0.406 118 H CYS 19 HN CYS 19 -0.808 4.976 -0.116 119 HA CYS 19 HA CYS 19 -3.201 6.347 -0.321 120 HB2 CYS 19 HB2 CYS 19 -3.369 3.663 -1.474 121 HB3 CYS 19 HB1 CYS 19 -3.588 5.234 -2.228 122 H CYS 20 HN CYS 20 -2.471 3.399 1.425 123 HA CYS 20 HA CYS 20 -5.360 2.973 1.967 124 HB2 CYS 20 HB2 CYS 20 -4.033 1.024 1.255 125 HB3 CYS 20 HB1 CYS 20 -2.979 1.227 2.640 126 HN1 NH2 21 HN1 NH2 21 -3.090 4.925 3.474 127 HN2 NH2 21 HN2 NH2 21 -2.754 3.963 4.871 Start of MODEL 9 1 H1 PCA 1 HT1 PCA 1 -11.007 0.116 -3.357 2 H2 PCA 1 HT2 PCA 1 -10.993 1.794 -3.176 3 H3 PCA 1 HT3 PCA 1 -12.293 0.894 -2.580 4 HA PCA 1 HA PCA 1 -10.528 -0.316 -1.263 5 HB2 PCA 1 HB2 PCA 1 -11.203 2.133 0.123 6 HB3 PCA 1 HB1 PCA 1 -11.845 0.489 0.304 7 HG2 PCA 1 HG2 PCA 1 -13.679 1.067 -0.893 8 HG3 PCA 1 HG1 PCA 1 -13.039 2.720 -1.063 9 H ASN 2 HN ASN 2 -9.450 1.921 0.518 10 HA ASN 2 HA ASN 2 -7.061 2.725 -0.806 11 HB2 ASN 2 HB2 ASN 2 -6.345 3.287 1.589 12 HB3 ASN 2 HB1 ASN 2 -7.749 4.125 0.949 13 HD21 ASN 2 HD21 ASN 2 -6.572 2.739 3.609 14 HD22 ASN 2 HD22 ASN 2 -8.032 2.231 4.378 15 H CYS 3 HN CYS 3 -5.673 1.260 -1.482 16 HA CYS 3 HA CYS 3 -5.142 -1.119 0.126 17 HB2 CYS 3 HB2 CYS 3 -5.835 -1.428 -2.188 18 HB3 CYS 3 HB1 CYS 3 -4.463 -0.476 -2.741 19 H CYS 4 HN CYS 4 -3.358 1.523 -1.355 20 HA CYS 4 HA CYS 4 -0.796 0.506 -0.585 21 HB2 CYS 4 HB2 CYS 4 -1.227 3.160 -1.856 22 HB3 CYS 4 HB1 CYS 4 0.088 2.019 -2.067 23 H ASN 5 HN ASN 5 -0.744 0.772 1.661 24 HA ASN 5 HA ASN 5 0.198 3.367 2.502 25 HB2 ASN 5 HB2 ASN 5 -2.291 3.406 3.044 26 HB3 ASN 5 HB1 ASN 5 -2.000 2.050 4.130 27 HD21 ASN 5 HD21 ASN 5 -1.816 2.638 6.166 28 HD22 ASN 5 HD22 ASN 5 -1.159 4.126 6.743 29 H GLY 6 HN GLY 6 -0.626 0.099 2.973 30 HA2 GLY 6 HA2 GLY 6 1.950 -0.593 3.951 31 HA3 GLY 6 HA1 GLY 6 0.749 -0.650 5.236 32 H GLY 7 HN GLY 7 -0.046 -1.284 1.893 33 HA2 GLY 7 HA2 GLY 7 -0.530 -3.272 0.816 34 HA3 GLY 7 HA1 GLY 7 0.208 -4.141 2.161 35 H CYS 8 HN CYS 8 -2.268 -1.729 2.429 36 HA CYS 8 HA CYS 8 -3.902 -2.979 4.209 37 HB2 CYS 8 HB2 CYS 8 -4.951 -1.193 2.001 38 HB3 CYS 8 HB1 CYS 8 -5.560 -1.347 3.646 39 H SER 9 HN SER 9 -4.332 -2.995 0.670 40 HA SER 9 HA SER 9 -6.088 -5.314 0.966 41 HB2 SER 9 HB2 SER 9 -5.657 -3.681 -1.538 42 HB3 SER 9 HB1 SER 9 -6.936 -4.856 -1.229 43 HG SER 9 HG SER 9 -7.314 -3.291 0.682 44 H SER 10 HN SER 10 -3.121 -4.242 -0.664 45 HA SER 10 HA SER 10 -2.233 -6.990 -0.891 46 HB2 SER 10 HB2 SER 10 -2.537 -5.261 -3.354 47 HB3 SER 10 HB1 SER 10 -1.771 -6.846 -3.304 48 HG SER 10 HG SER 10 -4.194 -7.020 -2.187 49 H LYS 11 HN LYS 11 -0.014 -7.174 -1.621 50 HA LYS 11 HA LYS 11 1.738 -5.478 -0.279 51 HB2 LYS 11 HB2 LYS 11 2.163 -7.850 -0.651 52 HB3 LYS 11 HB1 LYS 11 2.304 -7.568 -2.380 53 HG2 LYS 11 HG2 LYS 11 4.265 -6.144 -1.966 54 HG3 LYS 11 HG1 LYS 11 4.137 -6.503 -0.243 55 HD2 LYS 11 HD2 LYS 11 4.510 -8.576 -2.402 56 HD3 LYS 11 HD1 LYS 11 5.812 -7.891 -1.435 57 HE2 LYS 11 HE2 LYS 11 4.731 -8.740 0.601 58 HE3 LYS 11 HE1 LYS 11 3.453 -9.448 -0.386 59 HZ1 LYS 11 HZ1 LYS 11 4.734 -11.181 -0.909 60 HZ2 LYS 11 HZ2 LYS 11 5.732 -10.701 0.369 61 HZ3 LYS 11 HZ3 LYS 11 6.095 -10.222 -1.212 62 H TRP 12 HN TRP 12 1.083 -5.749 -3.785 63 HA TRP 12 HA TRP 12 3.061 -4.144 -4.815 64 HB2 TRP 12 HB2 TRP 12 1.584 -5.195 -6.369 65 HB3 TRP 12 HB1 TRP 12 0.173 -4.470 -5.628 66 HD1 TRP 12 HD1 TRP 12 2.619 -3.937 -8.437 67 HE1 TRP 12 HE1 TRP 12 2.088 -1.716 -9.638 68 HE3 TRP 12 HE3 TRP 12 -0.637 -1.997 -5.087 69 HZ2 TRP 12 HZ2 TRP 12 0.468 0.602 -9.179 70 HZ3 TRP 12 HZ3 TRP 12 -1.652 0.209 -5.495 71 HH2 TRP 12 HH2 TRP 12 -1.108 1.503 -7.479 72 H CYS 13 HN CYS 13 0.103 -3.235 -3.330 73 HA CYS 13 HA CYS 13 0.089 -0.534 -3.840 74 HB2 CYS 13 HB2 CYS 13 -0.960 -2.006 -1.436 75 HB3 CYS 13 HB1 CYS 13 -1.495 -0.427 -2.010 76 H ARG 14 HN ARG 14 1.574 -2.257 -1.093 77 HA ARG 14 HA ARG 14 2.281 0.265 0.128 78 HB2 ARG 14 HB2 ARG 14 3.499 -1.042 1.767 79 HB3 ARG 14 HB1 ARG 14 1.872 -1.629 1.525 80 HG2 ARG 14 HG2 ARG 14 2.681 -3.662 1.239 81 HG3 ARG 14 HG1 ARG 14 3.493 -3.098 -0.224 82 HD2 ARG 14 HD2 ARG 14 4.671 -2.687 2.494 83 HD3 ARG 14 HD1 ARG 14 4.924 -4.185 1.604 84 HE ARG 14 HE ARG 14 5.630 -2.255 -0.165 85 HH11 ARG 14 HH11 ARG 14 6.482 -2.789 3.163 86 HH12 ARG 14 HH12 ARG 14 8.141 -2.331 2.968 87 HH21 ARG 14 HH21 ARG 14 7.853 -1.651 -0.477 88 HH22 ARG 14 HH22 ARG 14 8.914 -1.674 0.899 89 H ASP 15 HN ASP 15 3.587 -1.502 -2.358 90 HA ASP 15 HA ASP 15 6.207 -0.245 -1.953 91 HB2 ASP 15 HB2 ASP 15 5.930 -2.850 -2.086 92 HB3 ASP 15 HB1 ASP 15 5.787 -2.557 -3.817 93 H HIS 16 HN HIS 16 3.734 0.890 -3.148 94 HA HIS 16 HA HIS 16 5.022 1.763 -5.580 95 HB2 HIS 16 HB2 HIS 16 3.393 -0.283 -5.962 96 HB3 HIS 16 HB1 HIS 16 2.183 0.994 -5.958 97 HD1 HIS 16 HD1 HIS 16 3.044 3.134 -7.625 98 HD2 HIS 16 HD2 HIS 16 4.322 -0.736 -8.448 99 HE1 HIS 16 HE1 HIS 16 3.735 3.152 -10.044 100 H ALA 17 HN ALA 17 2.409 2.299 -3.200 101 HA ALA 17 HA ALA 17 2.655 5.122 -3.704 102 HB1 ALA 17 HB1 ALA 17 0.755 5.662 -4.875 103 HB2 ALA 17 HB2 ALA 17 -0.024 4.122 -4.509 104 HB3 ALA 17 HB3 ALA 17 1.297 4.186 -5.676 105 H ARG 18 HN ARG 18 0.724 6.367 -2.905 106 HA ARG 18 HA ARG 18 0.160 5.421 -0.201 107 HB2 ARG 18 HB2 ARG 18 -0.359 7.846 0.254 108 HB3 ARG 18 HB1 ARG 18 1.314 7.501 -0.150 109 HG2 ARG 18 HG2 ARG 18 0.950 9.386 -1.391 110 HG3 ARG 18 HG1 ARG 18 0.546 8.142 -2.573 111 HD2 ARG 18 HD2 ARG 18 -1.832 8.401 -2.009 112 HD3 ARG 18 HD1 ARG 18 -1.412 9.666 -0.857 113 HE ARG 18 HE ARG 18 -0.365 10.395 -3.335 114 HH11 ARG 18 HH11 ARG 18 -3.486 9.885 -1.847 115 HH12 ARG 18 HH12 ARG 18 -4.304 11.040 -2.846 116 HH21 ARG 18 HH21 ARG 18 -1.437 11.929 -4.671 117 HH22 ARG 18 HH22 ARG 18 -3.133 12.207 -4.459 118 H CYS 19 HN CYS 19 -1.352 4.500 -2.551 119 HA CYS 19 HA CYS 19 -3.774 5.824 -2.902 120 HB2 CYS 19 HB2 CYS 19 -4.038 2.904 -2.889 121 HB3 CYS 19 HB1 CYS 19 -4.452 4.073 -4.135 122 H CYS 20 HN CYS 20 -2.599 3.975 -0.232 123 HA CYS 20 HA CYS 20 -5.331 3.850 0.950 124 HB2 CYS 20 HB2 CYS 20 -4.115 1.713 0.806 125 HB3 CYS 20 HB1 CYS 20 -2.812 2.385 1.764 126 HN1 NH2 21 HN1 NH2 21 -2.851 6.100 1.088 127 HN2 NH2 21 HN2 NH2 21 -2.215 5.750 2.658 Start of MODEL 10 1 H1 PCA 1 HT1 PCA 1 -8.731 2.627 -3.262 2 H2 PCA 1 HT2 PCA 1 -9.805 1.605 -4.071 3 H3 PCA 1 HT3 PCA 1 -8.148 1.273 -4.087 4 HA PCA 1 HA PCA 1 -8.808 -0.175 -2.589 5 HB2 PCA 1 HB2 PCA 1 -10.872 1.231 -1.125 6 HB3 PCA 1 HB1 PCA 1 -10.948 -0.258 -2.086 7 HG2 PCA 1 HG2 PCA 1 -11.859 0.892 -3.811 8 HG3 PCA 1 HG1 PCA 1 -11.800 2.383 -2.837 9 H ASN 2 HN ASN 2 -9.668 0.782 0.186 10 HA ASN 2 HA ASN 2 -7.292 2.059 1.149 11 HB2 ASN 2 HB2 ASN 2 -9.791 1.066 2.335 12 HB3 ASN 2 HB1 ASN 2 -8.398 1.071 3.401 13 HD21 ASN 2 HD21 ASN 2 -8.164 2.820 4.538 14 HD22 ASN 2 HD22 ASN 2 -8.656 4.409 4.089 15 H CYS 3 HN CYS 3 -6.035 0.229 -0.024 16 HA CYS 3 HA CYS 3 -5.666 -2.030 1.811 17 HB2 CYS 3 HB2 CYS 3 -4.370 -3.005 -0.108 18 HB3 CYS 3 HB1 CYS 3 -6.084 -2.750 -0.410 19 H CYS 4 HN CYS 4 -4.261 0.852 0.813 20 HA CYS 4 HA CYS 4 -1.517 0.180 1.388 21 HB2 CYS 4 HB2 CYS 4 -2.524 2.899 0.698 22 HB3 CYS 4 HB1 CYS 4 -0.970 2.170 0.347 23 H ASN 5 HN ASN 5 -1.909 -0.089 3.763 24 HA ASN 5 HA ASN 5 -1.143 2.339 5.115 25 HB2 ASN 5 HB2 ASN 5 -3.401 2.724 5.555 26 HB3 ASN 5 HB1 ASN 5 -3.793 1.017 5.657 27 HD21 ASN 5 HD21 ASN 5 -4.366 0.456 7.604 28 HD22 ASN 5 HD22 ASN 5 -3.737 1.083 9.081 29 H GLY 6 HN GLY 6 -1.963 -0.996 5.100 30 HA2 GLY 6 HA2 GLY 6 0.503 -1.706 6.364 31 HA3 GLY 6 HA1 GLY 6 -0.894 -2.014 7.390 32 H GLY 7 HN GLY 7 -1.040 -2.157 3.905 33 HA2 GLY 7 HA2 GLY 7 -1.241 -3.964 2.475 34 HA3 GLY 7 HA1 GLY 7 -0.654 -5.006 3.772 35 H CYS 8 HN CYS 8 -3.279 -2.759 3.989 36 HA CYS 8 HA CYS 8 -5.067 -4.310 5.319 37 HB2 CYS 8 HB2 CYS 8 -5.943 -2.276 3.257 38 HB3 CYS 8 HB1 CYS 8 -6.700 -2.653 4.802 39 H SER 9 HN SER 9 -5.083 -3.796 1.787 40 HA SER 9 HA SER 9 -6.607 -6.279 1.526 41 HB2 SER 9 HB2 SER 9 -6.196 -4.250 -0.664 42 HB3 SER 9 HB1 SER 9 -7.377 -5.559 -0.604 43 HG SER 9 HG SER 9 -8.258 -4.450 1.279 44 H SER 10 HN SER 10 -3.616 -4.702 0.391 45 HA SER 10 HA SER 10 -2.508 -7.300 -0.224 46 HB2 SER 10 HB2 SER 10 -3.720 -6.726 -2.291 47 HB3 SER 10 HB1 SER 10 -2.787 -5.239 -2.424 48 HG SER 10 HG SER 10 -2.161 -7.624 -3.342 49 H LYS 11 HN LYS 11 -0.266 -7.074 -1.181 50 HA LYS 11 HA LYS 11 1.373 -5.628 0.607 51 HB2 LYS 11 HB2 LYS 11 2.214 -7.689 -0.176 52 HB3 LYS 11 HB1 LYS 11 1.963 -7.244 -1.860 53 HG2 LYS 11 HG2 LYS 11 3.702 -5.470 -1.566 54 HG3 LYS 11 HG1 LYS 11 4.030 -6.143 0.031 55 HD2 LYS 11 HD2 LYS 11 4.692 -8.233 -0.927 56 HD3 LYS 11 HD1 LYS 11 4.186 -7.717 -2.532 57 HE2 LYS 11 HE2 LYS 11 6.647 -7.611 -2.177 58 HE3 LYS 11 HE1 LYS 11 5.921 -6.070 -2.627 59 HZ1 LYS 11 HZ1 LYS 11 7.420 -6.713 -0.320 60 HZ2 LYS 11 HZ2 LYS 11 5.888 -6.164 0.137 61 HZ3 LYS 11 HZ3 LYS 11 6.871 -5.195 -0.845 62 H TRP 12 HN TRP 12 1.030 -5.291 -2.945 63 HA TRP 12 HA TRP 12 2.735 -3.259 -3.497 64 HB2 TRP 12 HB2 TRP 12 1.455 -4.153 -5.313 65 HB3 TRP 12 HB1 TRP 12 -0.058 -3.694 -4.559 66 HD1 TRP 12 HD1 TRP 12 2.512 -2.432 -7.014 67 HE1 TRP 12 HE1 TRP 12 1.849 -0.068 -7.823 68 HE3 TRP 12 HE3 TRP 12 -1.161 -1.464 -3.670 69 HZ2 TRP 12 HZ2 TRP 12 -0.017 1.971 -7.082 70 HZ3 TRP 12 HZ3 TRP 12 -2.357 0.691 -3.746 71 HH2 TRP 12 HH2 TRP 12 -1.799 2.389 -5.399 72 H CYS 13 HN CYS 13 -0.376 -2.975 -2.079 73 HA CYS 13 HA CYS 13 -0.626 -0.221 -2.062 74 HB2 CYS 13 HB2 CYS 13 -1.741 -2.277 -0.174 75 HB3 CYS 13 HB1 CYS 13 -2.364 -0.648 -0.413 76 H ARG 14 HN ARG 14 0.820 -2.363 0.396 77 HA ARG 14 HA ARG 14 1.281 -0.032 2.100 78 HB2 ARG 14 HB2 ARG 14 2.297 -1.666 3.673 79 HB3 ARG 14 HB1 ARG 14 0.625 -1.992 3.278 80 HG2 ARG 14 HG2 ARG 14 1.138 -4.039 2.641 81 HG3 ARG 14 HG1 ARG 14 2.293 -3.410 1.459 82 HD2 ARG 14 HD2 ARG 14 2.935 -3.620 4.368 83 HD3 ARG 14 HD1 ARG 14 3.205 -4.962 3.259 84 HE ARG 14 HE ARG 14 4.459 -2.981 2.008 85 HH11 ARG 14 HH11 ARG 14 4.517 -3.838 5.391 86 HH12 ARG 14 HH12 ARG 14 6.189 -3.444 5.600 87 HH21 ARG 14 HH21 ARG 14 6.651 -2.479 2.246 88 HH22 ARG 14 HH22 ARG 14 7.416 -2.650 3.794 89 H ASP 15 HN ASP 15 2.649 -1.546 -0.382 90 HA ASP 15 HA ASP 15 5.401 -0.884 0.291 91 HB2 ASP 15 HB2 ASP 15 4.033 -2.851 -1.379 92 HB3 ASP 15 HB1 ASP 15 5.366 -2.076 -2.201 93 H HIS 16 HN HIS 16 2.952 0.868 -0.828 94 HA HIS 16 HA HIS 16 4.707 2.385 -2.557 95 HB2 HIS 16 HB2 HIS 16 2.548 0.722 -3.540 96 HB3 HIS 16 HB1 HIS 16 2.414 2.393 -4.065 97 HD1 HIS 16 HD1 HIS 16 2.986 0.266 -6.139 98 HD2 HIS 16 HD2 HIS 16 5.972 2.327 -4.114 99 HE1 HIS 16 HE1 HIS 16 5.016 0.140 -7.621 100 H ALA 17 HN ALA 17 1.613 2.350 -0.759 101 HA ALA 17 HA ALA 17 1.877 5.229 -0.536 102 HB1 ALA 17 HB1 ALA 17 0.563 4.355 -2.763 103 HB2 ALA 17 HB2 ALA 17 0.444 5.963 -2.051 104 HB3 ALA 17 HB3 ALA 17 -0.744 4.726 -1.639 105 H ARG 18 HN ARG 18 -0.147 6.267 0.284 106 HA ARG 18 HA ARG 18 -0.974 4.774 2.651 107 HB2 ARG 18 HB2 ARG 18 -1.598 7.063 3.529 108 HB3 ARG 18 HB1 ARG 18 0.115 6.781 3.273 109 HG2 ARG 18 HG2 ARG 18 -0.151 8.904 2.432 110 HG3 ARG 18 HG1 ARG 18 -0.304 7.923 0.975 111 HD2 ARG 18 HD2 ARG 18 -2.749 8.034 1.176 112 HD3 ARG 18 HD1 ARG 18 -2.578 9.040 2.612 113 HE ARG 18 HE ARG 18 -1.182 10.278 0.544 114 HH11 ARG 18 HH11 ARG 18 -4.476 9.429 1.352 115 HH12 ARG 18 HH12 ARG 18 -5.175 10.751 0.478 116 HH21 ARG 18 HH21 ARG 18 -2.095 12.036 -0.621 117 HH22 ARG 18 HH22 ARG 18 -3.814 12.239 -0.650 118 H CYS 19 HN CYS 19 -2.261 4.348 0.036 119 HA CYS 19 HA CYS 19 -4.667 5.741 -0.219 120 HB2 CYS 19 HB2 CYS 19 -4.997 2.944 -0.920 121 HB3 CYS 19 HB1 CYS 19 -5.118 4.380 -1.925 122 H CYS 20 HN CYS 20 -3.689 3.381 2.094 123 HA CYS 20 HA CYS 20 -6.513 2.938 2.943 124 HB2 CYS 20 HB2 CYS 20 -5.158 0.911 2.601 125 HB3 CYS 20 HB1 CYS 20 -3.996 1.479 3.781 126 HN1 NH2 21 HN1 NH2 21 -4.220 5.222 3.674 127 HN2 NH2 21 HN2 NH2 21 -3.794 4.774 5.289 Start of MODEL 11 1 H1 PCA 1 HT1 PCA 1 -11.418 -1.718 -0.375 2 H2 PCA 1 HT2 PCA 1 -11.023 -1.267 1.205 3 H3 PCA 1 HT3 PCA 1 -9.950 -2.209 0.303 4 HA PCA 1 HA PCA 1 -10.582 0.603 0.147 5 HB2 PCA 1 HB2 PCA 1 -9.427 -0.270 -2.355 6 HB3 PCA 1 HB1 PCA 1 -10.899 0.664 -2.027 7 HG2 PCA 1 HG2 PCA 1 -12.158 -1.189 -2.365 8 HG3 PCA 1 HG1 PCA 1 -10.679 -2.124 -2.703 9 H ASN 2 HN ASN 2 -9.104 -0.085 2.099 10 HA ASN 2 HA ASN 2 -6.698 1.344 1.571 11 HB2 ASN 2 HB2 ASN 2 -6.180 0.738 3.984 12 HB3 ASN 2 HB1 ASN 2 -7.672 1.635 3.728 13 HD21 ASN 2 HD21 ASN 2 -6.421 -0.667 5.539 14 HD22 ASN 2 HD22 ASN 2 -7.795 -1.678 5.801 15 H CYS 3 HN CYS 3 -5.269 0.339 0.265 16 HA CYS 3 HA CYS 3 -4.601 -2.457 0.821 17 HB2 CYS 3 HB2 CYS 3 -3.554 -2.397 -1.434 18 HB3 CYS 3 HB1 CYS 3 -5.282 -2.066 -1.425 19 H CYS 4 HN CYS 4 -3.130 0.687 0.689 20 HA CYS 4 HA CYS 4 -0.427 -0.123 0.738 21 HB2 CYS 4 HB2 CYS 4 -1.471 2.567 1.530 22 HB3 CYS 4 HB1 CYS 4 0.094 2.164 0.856 23 H ASN 5 HN ASN 5 -0.466 -1.519 2.648 24 HA ASN 5 HA ASN 5 0.500 -0.084 4.958 25 HB2 ASN 5 HB2 ASN 5 -1.953 -0.300 5.425 26 HB3 ASN 5 HB1 ASN 5 -1.790 -2.046 5.292 27 HD21 ASN 5 HD21 ASN 5 -2.043 -2.822 7.250 28 HD22 ASN 5 HD22 ASN 5 -1.249 -2.258 8.671 29 H GLY 6 HN GLY 6 -0.375 -2.948 3.295 30 HA2 GLY 6 HA2 GLY 6 2.201 -4.111 3.569 31 HA3 GLY 6 HA1 GLY 6 1.029 -4.934 4.594 32 H GLY 7 HN GLY 7 0.164 -3.382 1.599 33 HA2 GLY 7 HA2 GLY 7 -0.460 -4.262 -0.438 34 HA3 GLY 7 HA1 GLY 7 0.331 -5.771 0.020 35 H CYS 8 HN CYS 8 -2.090 -4.054 1.833 36 HA CYS 8 HA CYS 8 -3.650 -6.167 2.580 37 HB2 CYS 8 HB2 CYS 8 -4.840 -3.449 1.998 38 HB3 CYS 8 HB1 CYS 8 -5.254 -4.564 3.294 39 H SER 9 HN SER 9 -4.504 -3.913 -0.038 40 HA SER 9 HA SER 9 -6.151 -6.010 -1.240 41 HB2 SER 9 HB2 SER 9 -6.058 -3.074 -1.971 42 HB3 SER 9 HB1 SER 9 -7.238 -4.265 -2.520 43 HG SER 9 HG SER 9 -7.475 -4.497 -0.030 44 H SER 10 HN SER 10 -3.464 -3.826 -1.956 45 HA SER 10 HA SER 10 -2.634 -5.592 -4.124 46 HB2 SER 10 HB2 SER 10 -2.719 -2.594 -4.486 47 HB3 SER 10 HB1 SER 10 -2.308 -3.806 -5.695 48 HG SER 10 HG SER 10 -4.627 -4.556 -4.989 49 H LYS 11 HN LYS 11 -0.378 -5.388 -4.647 50 HA LYS 11 HA LYS 11 1.199 -4.824 -2.338 51 HB2 LYS 11 HB2 LYS 11 1.793 -6.033 -5.004 52 HB3 LYS 11 HB1 LYS 11 3.098 -5.581 -3.915 53 HG2 LYS 11 HG2 LYS 11 2.629 -7.867 -3.519 54 HG3 LYS 11 HG1 LYS 11 1.983 -6.955 -2.150 55 HD2 LYS 11 HD2 LYS 11 -0.246 -6.992 -3.276 56 HD3 LYS 11 HD1 LYS 11 0.439 -8.068 -4.492 57 HE2 LYS 11 HE2 LYS 11 -0.675 -9.461 -2.933 58 HE3 LYS 11 HE1 LYS 11 1.046 -9.630 -2.599 59 HZ1 LYS 11 HZ1 LYS 11 0.802 -8.091 -0.748 60 HZ2 LYS 11 HZ2 LYS 11 -0.242 -9.405 -0.564 61 HZ3 LYS 11 HZ3 LYS 11 -0.851 -7.913 -1.074 62 H TRP 12 HN TRP 12 0.664 -3.205 -5.390 63 HA TRP 12 HA TRP 12 2.851 -1.506 -5.535 64 HB2 TRP 12 HB2 TRP 12 1.291 -1.344 -7.317 65 HB3 TRP 12 HB1 TRP 12 -0.065 -1.172 -6.222 66 HD1 TRP 12 HD1 TRP 12 2.306 0.838 -8.293 67 HE1 TRP 12 HE1 TRP 12 1.845 3.363 -7.955 68 HE3 TRP 12 HE3 TRP 12 -0.740 0.522 -4.291 69 HZ2 TRP 12 HZ2 TRP 12 0.337 5.011 -6.136 70 HZ3 TRP 12 HZ3 TRP 12 -1.674 2.560 -3.275 71 HH2 TRP 12 HH2 TRP 12 -1.144 4.764 -4.143 72 H CYS 13 HN CYS 13 0.043 -1.464 -3.645 73 HA CYS 13 HA CYS 13 0.145 1.014 -2.465 74 HB2 CYS 13 HB2 CYS 13 -0.934 -1.572 -1.380 75 HB3 CYS 13 HB1 CYS 13 -1.443 0.052 -0.926 76 H ARG 14 HN ARG 14 1.606 -2.044 -1.348 77 HA ARG 14 HA ARG 14 2.401 -0.835 1.142 78 HB2 ARG 14 HB2 ARG 14 3.598 -2.869 1.611 79 HB3 ARG 14 HB1 ARG 14 1.995 -3.218 1.017 80 HG2 ARG 14 HG2 ARG 14 2.873 -4.606 -0.453 81 HG3 ARG 14 HG1 ARG 14 3.673 -3.234 -1.226 82 HD2 ARG 14 HD2 ARG 14 4.839 -4.568 1.190 83 HD3 ARG 14 HD1 ARG 14 5.122 -5.202 -0.429 84 HE ARG 14 HE ARG 14 5.775 -2.581 -0.646 85 HH11 ARG 14 HH11 ARG 14 6.677 -5.015 1.672 86 HH12 ARG 14 HH12 ARG 14 8.328 -4.506 1.784 87 HH21 ARG 14 HH21 ARG 14 7.985 -1.889 -0.551 88 HH22 ARG 14 HH22 ARG 14 9.066 -2.720 0.527 89 H ASP 15 HN ASP 15 3.641 -0.852 -1.976 90 HA ASP 15 HA ASP 15 6.260 0.009 -0.971 91 HB2 ASP 15 HB2 ASP 15 5.957 -2.004 -2.631 92 HB3 ASP 15 HB1 ASP 15 5.785 -0.729 -3.835 93 H HIS 16 HN HIS 16 3.778 1.615 -1.158 94 HA HIS 16 HA HIS 16 4.990 3.781 -2.637 95 HB2 HIS 16 HB2 HIS 16 3.332 2.378 -4.120 96 HB3 HIS 16 HB1 HIS 16 2.121 3.333 -3.273 97 HD1 HIS 16 HD1 HIS 16 2.899 6.080 -3.297 98 HD2 HIS 16 HD2 HIS 16 4.078 3.584 -6.406 99 HE1 HIS 16 HE1 HIS 16 3.424 7.607 -5.225 100 H ALA 17 HN ALA 17 2.455 2.753 -0.334 101 HA ALA 17 HA ALA 17 2.735 5.308 0.974 102 HB1 ALA 17 HB1 ALA 17 1.303 5.755 -1.104 103 HB2 ALA 17 HB2 ALA 17 0.795 6.423 0.447 104 HB3 ALA 17 HB3 ALA 17 0.020 4.970 -0.184 105 H ARG 18 HN ARG 18 0.811 5.806 2.403 106 HA ARG 18 HA ARG 18 0.356 3.437 4.049 107 HB2 ARG 18 HB2 ARG 18 -0.159 5.130 5.854 108 HB3 ARG 18 HB1 ARG 18 1.502 5.104 5.288 109 HG2 ARG 18 HG2 ARG 18 1.075 7.360 5.430 110 HG3 ARG 18 HG1 ARG 18 0.733 7.037 3.731 111 HD2 ARG 18 HD2 ARG 18 -1.659 6.875 4.257 112 HD3 ARG 18 HD1 ARG 18 -1.305 7.222 5.947 113 HE ARG 18 HE ARG 18 -0.241 9.294 4.417 114 HH11 ARG 18 HH11 ARG 18 -3.368 7.944 5.206 115 HH12 ARG 18 HH12 ARG 18 -4.210 9.450 5.049 116 HH21 ARG 18 HH21 ARG 18 -1.344 11.299 4.205 117 HH22 ARG 18 HH22 ARG 18 -3.053 11.366 4.476 118 H CYS 19 HN CYS 19 -1.253 4.099 1.651 119 HA CYS 19 HA CYS 19 -3.692 5.286 2.244 120 HB2 CYS 19 HB2 CYS 19 -3.901 2.937 0.491 121 HB3 CYS 19 HB1 CYS 19 -4.429 4.593 0.232 122 H CYS 20 HN CYS 20 -2.427 2.192 3.170 123 HA CYS 20 HA CYS 20 -5.104 1.312 4.125 124 HB2 CYS 20 HB2 CYS 20 -3.904 -0.278 2.681 125 HB3 CYS 20 HB1 CYS 20 -2.553 -0.285 3.796 126 HN1 NH2 21 HN1 NH2 21 -1.737 1.820 5.447 127 HN2 NH2 21 HN2 NH2 21 -2.586 2.772 6.611 Start of MODEL 12 1 H1 PCA 1 HT1 PCA 1 -8.450 -4.041 -1.808 2 H2 PCA 1 HT2 PCA 1 -9.600 -3.669 -2.995 3 H3 PCA 1 HT3 PCA 1 -10.103 -4.124 -1.449 4 HA PCA 1 HA PCA 1 -9.861 -2.184 -0.596 5 HB2 PCA 1 HB2 PCA 1 -9.854 -0.747 -3.104 6 HB3 PCA 1 HB1 PCA 1 -11.171 -1.060 -1.958 7 HG2 PCA 1 HG2 PCA 1 -11.960 -2.702 -3.305 8 HG3 PCA 1 HG1 PCA 1 -10.642 -2.381 -4.460 9 H ASN 2 HN ASN 2 -8.740 -0.843 0.510 10 HA ASN 2 HA ASN 2 -6.443 0.487 -0.452 11 HB2 ASN 2 HB2 ASN 2 -6.009 0.940 1.999 12 HB3 ASN 2 HB1 ASN 2 -7.603 1.425 1.433 13 HD21 ASN 2 HD21 ASN 2 -6.102 0.152 3.969 14 HD22 ASN 2 HD22 ASN 2 -7.334 -0.876 4.599 15 H CYS 3 HN CYS 3 -4.802 -0.690 -1.225 16 HA CYS 3 HA CYS 3 -3.931 -3.076 0.222 17 HB2 CYS 3 HB2 CYS 3 -2.581 -3.385 -1.943 18 HB3 CYS 3 HB1 CYS 3 -4.328 -3.587 -1.999 19 H CYS 4 HN CYS 4 -2.757 0.005 -0.756 20 HA CYS 4 HA CYS 4 -0.013 -0.357 -0.458 21 HB2 CYS 4 HB2 CYS 4 -1.433 2.260 -0.211 22 HB3 CYS 4 HB1 CYS 4 0.163 1.936 -0.869 23 H ASN 5 HN ASN 5 -0.017 -1.380 1.712 24 HA ASN 5 HA ASN 5 0.777 0.571 3.694 25 HB2 ASN 5 HB2 ASN 5 -1.664 0.185 4.187 26 HB3 ASN 5 HB1 ASN 5 -1.310 -1.522 4.406 27 HD21 ASN 5 HD21 ASN 5 -2.045 1.081 6.060 28 HD22 ASN 5 HD22 ASN 5 -1.142 0.828 7.511 29 H GLY 6 HN GLY 6 0.087 -2.701 2.791 30 HA2 GLY 6 HA2 GLY 6 2.786 -3.531 3.148 31 HA3 GLY 6 HA1 GLY 6 1.761 -4.152 4.434 32 H GLY 7 HN GLY 7 0.626 -3.556 1.191 33 HA2 GLY 7 HA2 GLY 7 0.159 -5.034 -0.531 34 HA3 GLY 7 HA1 GLY 7 0.948 -6.313 0.389 35 H CYS 8 HN CYS 8 -1.544 -4.213 1.611 36 HA CYS 8 HA CYS 8 -3.101 -6.128 2.809 37 HB2 CYS 8 HB2 CYS 8 -4.359 -3.682 1.567 38 HB3 CYS 8 HB1 CYS 8 -4.727 -4.441 3.110 39 H SER 9 HN SER 9 -3.853 -4.587 -0.310 40 HA SER 9 HA SER 9 -5.401 -6.953 -1.057 41 HB2 SER 9 HB2 SER 9 -5.426 -4.197 -2.306 42 HB3 SER 9 HB1 SER 9 -6.431 -5.558 -2.806 43 HG SER 9 HG SER 9 -6.728 -5.267 -0.189 44 H SER 10 HN SER 10 -2.633 -4.999 -2.065 45 HA SER 10 HA SER 10 -1.771 -7.127 -3.841 46 HB2 SER 10 HB2 SER 10 -2.131 -4.311 -4.882 47 HB3 SER 10 HB1 SER 10 -1.495 -5.685 -5.783 48 HG SER 10 HG SER 10 -3.769 -6.526 -4.894 49 H LYS 11 HN LYS 11 0.415 -6.851 -4.619 50 HA LYS 11 HA LYS 11 2.205 -6.017 -2.618 51 HB2 LYS 11 HB2 LYS 11 2.588 -7.964 -4.045 52 HB3 LYS 11 HB1 LYS 11 2.736 -6.915 -5.447 53 HG2 LYS 11 HG2 LYS 11 4.713 -5.870 -4.439 54 HG3 LYS 11 HG1 LYS 11 4.575 -6.970 -3.066 55 HD2 LYS 11 HD2 LYS 11 4.906 -7.863 -5.926 56 HD3 LYS 11 HD1 LYS 11 6.235 -7.674 -4.787 57 HE2 LYS 11 HE2 LYS 11 5.207 -9.335 -3.311 58 HE3 LYS 11 HE1 LYS 11 3.876 -9.521 -4.453 59 HZ1 LYS 11 HZ1 LYS 11 5.067 -10.982 -5.588 60 HZ2 LYS 11 HZ2 LYS 11 6.302 -10.876 -4.437 61 HZ3 LYS 11 HZ3 LYS 11 6.327 -9.873 -5.799 62 H TRP 12 HN TRP 12 1.686 -4.730 -5.941 63 HA TRP 12 HA TRP 12 3.642 -2.816 -6.048 64 HB2 TRP 12 HB2 TRP 12 2.358 -3.015 -8.015 65 HB3 TRP 12 HB1 TRP 12 0.844 -2.830 -7.146 66 HD1 TRP 12 HD1 TRP 12 3.456 -0.800 -9.014 67 HE1 TRP 12 HE1 TRP 12 2.740 1.681 -9.039 68 HE3 TRP 12 HE3 TRP 12 -0.355 -1.063 -5.708 69 HZ2 TRP 12 HZ2 TRP 12 0.774 3.326 -7.763 70 HZ3 TRP 12 HZ3 TRP 12 -1.626 0.973 -5.128 71 HH2 TRP 12 HH2 TRP 12 -1.073 3.133 -6.108 72 H CYS 13 HN CYS 13 0.611 -2.668 -4.483 73 HA CYS 13 HA CYS 13 0.472 -0.027 -3.775 74 HB2 CYS 13 HB2 CYS 13 -0.492 -2.417 -2.231 75 HB3 CYS 13 HB1 CYS 13 -1.133 -0.781 -2.146 76 H ARG 14 HN ARG 14 2.019 -2.695 -1.990 77 HA ARG 14 HA ARG 14 2.538 -1.047 0.297 78 HB2 ARG 14 HB2 ARG 14 3.681 -2.846 1.223 79 HB3 ARG 14 HB1 ARG 14 2.362 -3.529 0.290 80 HG2 ARG 14 HG2 ARG 14 3.811 -4.294 -1.397 81 HG3 ARG 14 HG1 ARG 14 5.151 -3.309 -0.792 82 HD2 ARG 14 HD2 ARG 14 3.857 -5.627 0.612 83 HD3 ARG 14 HD1 ARG 14 5.448 -5.629 -0.147 84 HE ARG 14 HE ARG 14 5.790 -3.666 1.570 85 HH11 ARG 14 HH11 ARG 14 4.023 -6.617 2.092 86 HH12 ARG 14 HH12 ARG 14 4.503 -6.789 3.748 87 HH21 ARG 14 HH21 ARG 14 6.425 -3.843 3.774 88 HH22 ARG 14 HH22 ARG 14 5.878 -5.192 4.714 89 H ASP 15 HN ASP 15 4.267 -1.658 -2.600 90 HA ASP 15 HA ASP 15 6.721 -0.522 -1.539 91 HB2 ASP 15 HB2 ASP 15 7.222 -2.391 -2.808 92 HB3 ASP 15 HB1 ASP 15 5.952 -2.071 -3.976 93 H HIS 16 HN HIS 16 3.991 0.473 -3.386 94 HA HIS 16 HA HIS 16 5.516 2.818 -4.243 95 HB2 HIS 16 HB2 HIS 16 3.532 1.176 -5.600 96 HB3 HIS 16 HB1 HIS 16 3.274 2.908 -5.781 97 HD1 HIS 16 HD1 HIS 16 6.373 0.639 -5.976 98 HD2 HIS 16 HD2 HIS 16 4.523 3.801 -7.970 99 HE1 HIS 16 HE1 HIS 16 7.817 1.130 -7.968 100 H ALA 17 HN ALA 17 2.767 2.084 -2.135 101 HA ALA 17 HA ALA 17 2.579 4.957 -1.750 102 HB1 ALA 17 HB1 ALA 17 -0.039 3.869 -2.509 103 HB2 ALA 17 HB2 ALA 17 1.125 4.164 -3.802 104 HB3 ALA 17 HB3 ALA 17 0.637 5.481 -2.735 105 H ARG 18 HN ARG 18 0.791 5.669 -0.403 106 HA ARG 18 HA ARG 18 0.533 3.870 1.884 107 HB2 ARG 18 HB2 ARG 18 -0.026 6.001 3.138 108 HB3 ARG 18 HB1 ARG 18 1.622 5.853 2.553 109 HG2 ARG 18 HG2 ARG 18 1.090 8.049 2.068 110 HG3 ARG 18 HG1 ARG 18 0.801 7.231 0.534 111 HD2 ARG 18 HD2 ARG 18 -1.587 7.161 1.001 112 HD3 ARG 18 HD1 ARG 18 -1.319 7.911 2.573 113 HE ARG 18 HE ARG 18 -1.508 9.223 0.052 114 HH11 ARG 18 HH11 ARG 18 -0.020 9.439 3.215 115 HH12 ARG 18 HH12 ARG 18 0.242 11.148 3.121 116 HH21 ARG 18 HH21 ARG 18 -1.171 11.489 -0.075 117 HH22 ARG 18 HH22 ARG 18 -0.415 12.317 1.245 118 H CYS 19 HN CYS 19 -1.226 3.862 -0.571 119 HA CYS 19 HA CYS 19 -3.698 5.036 -0.099 120 HB2 CYS 19 HB2 CYS 19 -3.915 2.360 -1.273 121 HB3 CYS 19 HB1 CYS 19 -4.465 3.913 -1.886 122 H CYS 20 HN CYS 20 -2.262 2.200 1.322 123 HA CYS 20 HA CYS 20 -4.824 1.523 2.672 124 HB2 CYS 20 HB2 CYS 20 -3.707 -0.324 1.472 125 HB3 CYS 20 HB1 CYS 20 -2.272 -0.098 2.452 126 HN1 NH2 21 HN1 NH2 21 -1.378 2.520 3.715 127 HN2 NH2 21 HN2 NH2 21 -2.455 3.721 4.336 Start of MODEL 13 1 H1 PCA 1 HT1 PCA 1 -11.004 1.144 3.172 2 H2 PCA 1 HT2 PCA 1 -10.217 1.846 4.491 3 H3 PCA 1 HT3 PCA 1 -9.516 0.534 3.692 4 HA PCA 1 HA PCA 1 -9.688 3.314 2.972 5 HB2 PCA 1 HB2 PCA 1 -9.387 1.752 0.558 6 HB3 PCA 1 HB1 PCA 1 -10.533 3.044 0.962 7 HG2 PCA 1 HG2 PCA 1 -12.148 1.503 1.346 8 HG3 PCA 1 HG1 PCA 1 -11.001 0.206 0.927 9 H ASN 2 HN ASN 2 -7.899 2.533 4.681 10 HA ASN 2 HA ASN 2 -5.511 3.401 3.422 11 HB2 ASN 2 HB2 ASN 2 -4.513 2.888 5.708 12 HB3 ASN 2 HB1 ASN 2 -5.824 4.056 5.673 13 HD21 ASN 2 HD21 ASN 2 -4.622 1.617 7.388 14 HD22 ASN 2 HD22 ASN 2 -6.063 0.990 8.110 15 H CYS 3 HN CYS 3 -4.659 2.076 1.957 16 HA CYS 3 HA CYS 3 -4.351 -0.764 2.568 17 HB2 CYS 3 HB2 CYS 3 -5.468 -0.158 0.490 18 HB3 CYS 3 HB1 CYS 3 -4.051 0.750 -0.025 19 H CYS 4 HN CYS 4 -2.367 2.025 1.804 20 HA CYS 4 HA CYS 4 0.046 0.501 1.528 21 HB2 CYS 4 HB2 CYS 4 -0.123 3.468 1.459 22 HB3 CYS 4 HB1 CYS 4 0.931 2.388 0.564 23 H ASN 5 HN ASN 5 0.108 -0.073 3.963 24 HA ASN 5 HA ASN 5 1.905 1.858 5.221 25 HB2 ASN 5 HB2 ASN 5 -0.493 2.100 6.218 26 HB3 ASN 5 HB1 ASN 5 -0.175 0.535 6.960 27 HD21 ASN 5 HD21 ASN 5 0.574 0.655 8.948 28 HD22 ASN 5 HD22 ASN 5 1.523 1.939 9.605 29 H GLY 6 HN GLY 6 1.752 -0.627 3.771 30 HA2 GLY 6 HA2 GLY 6 3.726 -2.127 4.203 31 HA3 GLY 6 HA1 GLY 6 2.941 -2.481 5.734 32 H GLY 7 HN GLY 7 1.082 -1.933 2.855 33 HA2 GLY 7 HA2 GLY 7 0.060 -3.437 1.418 34 HA3 GLY 7 HA1 GLY 7 0.917 -4.748 2.222 35 H CYS 8 HN CYS 8 -0.984 -2.304 3.822 36 HA CYS 8 HA CYS 8 -2.387 -3.885 5.536 37 HB2 CYS 8 HB2 CYS 8 -3.569 -1.441 4.181 38 HB3 CYS 8 HB1 CYS 8 -3.986 -2.076 5.764 39 H SER 9 HN SER 9 -3.572 -2.780 2.367 40 HA SER 9 HA SER 9 -5.506 -4.970 2.394 41 HB2 SER 9 HB2 SER 9 -5.452 -2.616 0.504 42 HB3 SER 9 HB1 SER 9 -6.764 -3.773 0.737 43 HG SER 9 HG SER 9 -6.505 -2.940 3.076 44 H SER 10 HN SER 10 -2.878 -3.592 0.414 45 HA SER 10 HA SER 10 -2.504 -6.172 -0.861 46 HB2 SER 10 HB2 SER 10 -3.179 -3.705 -2.473 47 HB3 SER 10 HB1 SER 10 -2.604 -5.227 -3.153 48 HG SER 10 HG SER 10 -4.680 -5.688 -1.508 49 H LYS 11 HN LYS 11 -0.642 -6.208 -2.330 50 HA LYS 11 HA LYS 11 1.710 -5.334 -1.128 51 HB2 LYS 11 HB2 LYS 11 1.495 -7.344 -2.532 52 HB3 LYS 11 HB1 LYS 11 1.287 -6.325 -3.948 53 HG2 LYS 11 HG2 LYS 11 3.559 -5.412 -3.569 54 HG3 LYS 11 HG1 LYS 11 3.755 -6.556 -2.237 55 HD2 LYS 11 HD2 LYS 11 3.182 -8.370 -3.919 56 HD3 LYS 11 HD1 LYS 11 3.399 -7.145 -5.165 57 HE2 LYS 11 HE2 LYS 11 5.512 -7.807 -3.125 58 HE3 LYS 11 HE1 LYS 11 5.403 -8.609 -4.690 59 HZ1 LYS 11 HZ1 LYS 11 5.688 -5.664 -4.338 60 HZ2 LYS 11 HZ2 LYS 11 5.763 -6.533 -5.790 61 HZ3 LYS 11 HZ3 LYS 11 6.977 -6.722 -4.634 62 H TRP 12 HN TRP 12 0.261 -4.221 -4.209 63 HA TRP 12 HA TRP 12 2.102 -2.392 -5.056 64 HB2 TRP 12 HB2 TRP 12 0.175 -2.732 -6.425 65 HB3 TRP 12 HB1 TRP 12 -0.911 -2.251 -5.137 66 HD1 TRP 12 HD1 TRP 12 0.952 -0.846 -8.102 67 HE1 TRP 12 HE1 TRP 12 0.501 1.688 -8.277 68 HE3 TRP 12 HE3 TRP 12 -1.249 -0.131 -3.602 69 HZ2 TRP 12 HZ2 TRP 12 -0.657 3.746 -6.662 70 HZ3 TRP 12 HZ3 TRP 12 -2.014 2.122 -2.953 71 HH2 TRP 12 HH2 TRP 12 -1.712 4.034 -4.432 72 H CYS 13 HN CYS 13 -0.258 -1.995 -2.579 73 HA CYS 13 HA CYS 13 -0.003 0.718 -2.126 74 HB2 CYS 13 HB2 CYS 13 -0.702 -1.456 -0.169 75 HB3 CYS 13 HB1 CYS 13 -1.131 0.249 -0.043 76 H ARG 14 HN ARG 14 1.874 -1.968 -0.724 77 HA ARG 14 HA ARG 14 3.260 -0.037 0.986 78 HB2 ARG 14 HB2 ARG 14 4.589 -2.011 1.726 79 HB3 ARG 14 HB1 ARG 14 2.867 -2.148 2.004 80 HG2 ARG 14 HG2 ARG 14 2.789 -4.043 0.879 81 HG3 ARG 14 HG1 ARG 14 3.502 -3.268 -0.541 82 HD2 ARG 14 HD2 ARG 14 5.125 -4.142 1.809 83 HD3 ARG 14 HD1 ARG 14 4.782 -5.217 0.457 84 HE ARG 14 HE ARG 14 5.784 -3.087 -0.792 85 HH11 ARG 14 HH11 ARG 14 6.905 -4.665 2.109 86 HH12 ARG 14 HH12 ARG 14 8.583 -4.466 1.730 87 HH21 ARG 14 HH21 ARG 14 7.960 -2.836 -1.335 88 HH22 ARG 14 HH22 ARG 14 9.195 -3.399 -0.241 89 H ASP 15 HN ASP 15 3.329 -1.112 -2.026 90 HA ASP 15 HA ASP 15 6.186 -0.760 -2.469 91 HB2 ASP 15 HB2 ASP 15 3.978 -2.246 -3.770 92 HB3 ASP 15 HB1 ASP 15 5.213 -1.605 -4.825 93 H HIS 16 HN HIS 16 3.929 1.357 -2.117 94 HA HIS 16 HA HIS 16 4.890 2.952 -4.330 95 HB2 HIS 16 HB2 HIS 16 2.675 1.644 -4.899 96 HB3 HIS 16 HB1 HIS 16 1.938 2.983 -4.023 97 HD1 HIS 16 HD1 HIS 16 4.521 2.597 -6.790 98 HD2 HIS 16 HD2 HIS 16 1.358 5.050 -5.665 99 HE1 HIS 16 HE1 HIS 16 4.302 4.301 -8.629 100 H ALA 17 HN ALA 17 2.941 2.906 -1.328 101 HA ALA 17 HA ALA 17 4.029 5.464 -0.612 102 HB1 ALA 17 HB1 ALA 17 1.195 5.941 -0.774 103 HB2 ALA 17 HB2 ALA 17 1.913 5.644 -2.359 104 HB3 ALA 17 HB3 ALA 17 2.541 6.935 -1.334 105 H ARG 18 HN ARG 18 2.581 6.581 1.040 106 HA ARG 18 HA ARG 18 2.094 4.608 3.134 107 HB2 ARG 18 HB2 ARG 18 2.263 6.610 4.671 108 HB3 ARG 18 HB1 ARG 18 3.738 6.175 3.825 109 HG2 ARG 18 HG2 ARG 18 3.771 8.443 3.579 110 HG3 ARG 18 HG1 ARG 18 2.913 7.985 2.108 111 HD2 ARG 18 HD2 ARG 18 0.777 8.420 3.236 112 HD3 ARG 18 HD1 ARG 18 1.649 8.900 4.689 113 HE ARG 18 HE ARG 18 2.583 10.469 2.584 114 HH11 ARG 18 HH11 ARG 18 -0.378 9.950 4.366 115 HH12 ARG 18 HH12 ARG 18 -0.954 11.570 4.148 116 HH21 ARG 18 HH21 ARG 18 1.835 12.622 2.287 117 HH22 ARG 18 HH22 ARG 18 0.312 13.096 2.960 118 H CYS 19 HN CYS 19 0.135 5.037 1.062 119 HA CYS 19 HA CYS 19 -1.897 6.815 1.750 120 HB2 CYS 19 HB2 CYS 19 -3.004 4.338 0.734 121 HB3 CYS 19 HB1 CYS 19 -3.020 5.949 0.032 122 H CYS 20 HN CYS 20 -0.873 3.915 3.291 123 HA CYS 20 HA CYS 20 -3.429 3.793 4.838 124 HB2 CYS 20 HB2 CYS 20 -2.765 1.683 3.827 125 HB3 CYS 20 HB1 CYS 20 -1.196 1.772 4.594 126 HN1 NH2 21 HN1 NH2 21 -0.503 5.409 5.297 127 HN2 NH2 21 HN2 NH2 21 0.187 4.386 6.511 Start of MODEL 14 1 H1 PCA 1 HT1 PCA 1 -9.324 1.495 -4.621 2 H2 PCA 1 HT2 PCA 1 -10.888 2.126 -4.721 3 H3 PCA 1 HT3 PCA 1 -10.557 0.853 -3.661 4 HA PCA 1 HA PCA 1 -10.524 2.446 -2.201 5 HB2 PCA 1 HB2 PCA 1 -9.568 4.744 -3.673 6 HB3 PCA 1 HB1 PCA 1 -11.133 4.441 -2.894 7 HG2 PCA 1 HG2 PCA 1 -12.051 3.969 -4.910 8 HG3 PCA 1 HG1 PCA 1 -10.482 4.283 -5.692 9 H ASN 2 HN ASN 2 -9.326 3.059 -0.557 10 HA ASN 2 HA ASN 2 -6.529 3.482 -0.756 11 HB2 ASN 2 HB2 ASN 2 -6.635 3.175 1.775 12 HB3 ASN 2 HB1 ASN 2 -7.608 4.470 1.096 13 HD21 ASN 2 HD21 ASN 2 -7.626 2.165 3.347 14 HD22 ASN 2 HD22 ASN 2 -9.313 1.816 3.436 15 H CYS 3 HN CYS 3 -5.251 1.936 -1.484 16 HA CYS 3 HA CYS 3 -5.687 -0.833 -0.649 17 HB2 CYS 3 HB2 CYS 3 -5.657 -0.385 -3.034 18 HB3 CYS 3 HB1 CYS 3 -4.051 0.323 -2.902 19 H CYS 4 HN CYS 4 -3.156 1.590 -0.636 20 HA CYS 4 HA CYS 4 -1.099 -0.136 0.319 21 HB2 CYS 4 HB2 CYS 4 -0.886 2.832 0.130 22 HB3 CYS 4 HB1 CYS 4 0.350 1.612 -0.118 23 H ASN 5 HN ASN 5 -1.849 -0.686 2.427 24 HA ASN 5 HA ASN 5 -0.935 1.170 4.461 25 HB2 ASN 5 HB2 ASN 5 -3.422 1.608 4.284 26 HB3 ASN 5 HB1 ASN 5 -3.702 -0.081 4.679 27 HD21 ASN 5 HD21 ASN 5 -4.046 2.759 5.961 28 HD22 ASN 5 HD22 ASN 5 -3.597 2.469 7.605 29 H GLY 6 HN GLY 6 -2.394 -1.774 3.469 30 HA2 GLY 6 HA2 GLY 6 -0.333 -3.355 4.682 31 HA3 GLY 6 HA1 GLY 6 -1.893 -3.549 5.477 32 H GLY 7 HN GLY 7 -1.555 -2.807 2.079 33 HA2 GLY 7 HA2 GLY 7 -1.930 -4.118 0.214 34 HA3 GLY 7 HA1 GLY 7 -1.799 -5.548 1.239 35 H CYS 8 HN CYS 8 -3.860 -2.808 1.769 36 HA CYS 8 HA CYS 8 -6.143 -4.064 2.499 37 HB2 CYS 8 HB2 CYS 8 -6.131 -1.524 0.842 38 HB3 CYS 8 HB1 CYS 8 -7.281 -1.984 2.094 39 H SER 9 HN SER 9 -5.338 -3.061 -0.821 40 HA SER 9 HA SER 9 -7.406 -4.886 -1.793 41 HB2 SER 9 HB2 SER 9 -5.940 -2.768 -3.377 42 HB3 SER 9 HB1 SER 9 -7.337 -3.710 -3.904 43 HG SER 9 HG SER 9 -8.206 -2.690 -1.762 44 H SER 10 HN SER 10 -3.944 -4.111 -2.149 45 HA SER 10 HA SER 10 -3.365 -6.855 -2.852 46 HB2 SER 10 HB2 SER 10 -2.762 -4.628 -4.809 47 HB3 SER 10 HB1 SER 10 -2.201 -6.291 -4.956 48 HG SER 10 HG SER 10 -4.853 -6.287 -4.576 49 H LYS 11 HN LYS 11 -1.038 -7.262 -3.085 50 HA LYS 11 HA LYS 11 0.461 -6.310 -0.952 51 HB2 LYS 11 HB2 LYS 11 1.084 -8.426 -1.654 52 HB3 LYS 11 HB1 LYS 11 1.092 -7.979 -3.352 53 HG2 LYS 11 HG2 LYS 11 3.110 -6.585 -1.742 54 HG3 LYS 11 HG1 LYS 11 3.315 -8.336 -1.809 55 HD2 LYS 11 HD2 LYS 11 3.777 -8.334 -4.042 56 HD3 LYS 11 HD1 LYS 11 2.730 -6.954 -4.367 57 HE2 LYS 11 HE2 LYS 11 5.000 -6.292 -4.762 58 HE3 LYS 11 HE1 LYS 11 4.431 -5.482 -3.307 59 HZ1 LYS 11 HZ1 LYS 11 6.516 -6.202 -2.701 60 HZ2 LYS 11 HZ2 LYS 11 6.395 -7.657 -3.567 61 HZ3 LYS 11 HZ3 LYS 11 5.545 -7.467 -2.120 62 H TRP 12 HN TRP 12 0.663 -5.387 -4.385 63 HA TRP 12 HA TRP 12 2.986 -3.947 -4.406 64 HB2 TRP 12 HB2 TRP 12 1.793 -4.181 -6.477 65 HB3 TRP 12 HB1 TRP 12 0.382 -3.369 -5.824 66 HD1 TRP 12 HD1 TRP 12 3.560 -2.669 -7.729 67 HE1 TRP 12 HE1 TRP 12 3.787 -0.132 -8.143 68 HE3 TRP 12 HE3 TRP 12 -0.127 -1.043 -4.666 69 HZ2 TRP 12 HZ2 TRP 12 2.534 2.279 -7.235 70 HZ3 TRP 12 HZ3 TRP 12 -0.578 1.368 -4.459 71 HH2 TRP 12 HH2 TRP 12 0.728 3.005 -5.687 72 H CYS 13 HN CYS 13 -0.102 -2.934 -3.244 73 HA CYS 13 HA CYS 13 0.497 -0.243 -2.864 74 HB2 CYS 13 HB2 CYS 13 -1.459 -1.897 -1.305 75 HB3 CYS 13 HB1 CYS 13 -1.571 -0.191 -1.732 76 H ARG 14 HN ARG 14 0.643 -3.003 -0.729 77 HA ARG 14 HA ARG 14 1.320 -1.519 1.604 78 HB2 ARG 14 HB2 ARG 14 0.322 -3.838 1.399 79 HB3 ARG 14 HB1 ARG 14 1.944 -4.402 1.032 80 HG2 ARG 14 HG2 ARG 14 1.228 -2.918 3.530 81 HG3 ARG 14 HG1 ARG 14 1.217 -4.676 3.394 82 HD2 ARG 14 HD2 ARG 14 3.577 -2.847 2.993 83 HD3 ARG 14 HD1 ARG 14 3.320 -3.952 4.329 84 HE ARG 14 HE ARG 14 3.230 -5.623 2.304 85 HH11 ARG 14 HH11 ARG 14 5.435 -2.966 2.809 86 HH12 ARG 14 HH12 ARG 14 6.782 -3.773 2.066 87 HH21 ARG 14 HH21 ARG 14 5.042 -6.721 1.388 88 HH22 ARG 14 HH22 ARG 14 6.559 -5.884 1.259 89 H ASP 15 HN ASP 15 3.046 -3.056 -0.895 90 HA ASP 15 HA ASP 15 5.659 -2.575 0.257 91 HB2 ASP 15 HB2 ASP 15 4.698 -4.706 -0.997 92 HB3 ASP 15 HB1 ASP 15 5.223 -3.821 -2.421 93 H HIS 16 HN HIS 16 3.878 -0.379 -0.859 94 HA HIS 16 HA HIS 16 5.991 0.821 -2.423 95 HB2 HIS 16 HB2 HIS 16 4.193 -0.379 -3.954 96 HB3 HIS 16 HB1 HIS 16 3.308 1.108 -3.658 97 HD1 HIS 16 HD1 HIS 16 5.075 3.331 -4.032 98 HD2 HIS 16 HD2 HIS 16 5.656 -0.165 -6.205 99 HE1 HIS 16 HE1 HIS 16 6.418 4.006 -6.050 100 H ALA 17 HN ALA 17 2.860 1.261 -0.746 101 HA ALA 17 HA ALA 17 3.796 3.915 -0.026 102 HB1 ALA 17 HB1 ALA 17 2.730 3.867 -2.471 103 HB2 ALA 17 HB2 ALA 17 2.705 5.275 -1.409 104 HB3 ALA 17 HB3 ALA 17 1.297 4.217 -1.503 105 H ARG 18 HN ARG 18 1.952 5.359 0.642 106 HA ARG 18 HA ARG 18 0.546 4.015 2.824 107 HB2 ARG 18 HB2 ARG 18 0.462 6.227 3.835 108 HB3 ARG 18 HB1 ARG 18 2.114 5.859 3.345 109 HG2 ARG 18 HG2 ARG 18 1.502 7.101 1.170 110 HG3 ARG 18 HG1 ARG 18 0.162 7.755 2.112 111 HD2 ARG 18 HD2 ARG 18 3.067 7.931 2.854 112 HD3 ARG 18 HD1 ARG 18 2.129 9.211 2.092 113 HE ARG 18 HE ARG 18 0.796 8.450 4.421 114 HH11 ARG 18 HH11 ARG 18 3.812 9.968 3.506 115 HH12 ARG 18 HH12 ARG 18 3.941 10.896 4.962 116 HH21 ARG 18 HH21 ARG 18 0.956 9.674 6.352 117 HH22 ARG 18 HH22 ARG 18 2.310 10.728 6.588 118 H CYS 19 HN CYS 19 -0.274 4.483 -0.171 119 HA CYS 19 HA CYS 19 -2.319 6.260 -0.473 120 HB2 CYS 19 HB2 CYS 19 -3.046 3.693 -1.648 121 HB3 CYS 19 HB1 CYS 19 -2.796 5.258 -2.407 122 H CYS 20 HN CYS 20 -2.397 3.333 1.437 123 HA CYS 20 HA CYS 20 -5.341 3.640 1.823 124 HB2 CYS 20 HB2 CYS 20 -4.562 1.416 1.081 125 HB3 CYS 20 HB1 CYS 20 -3.548 1.298 2.502 126 HN1 NH2 21 HN1 NH2 21 -2.711 4.911 3.394 127 HN2 NH2 21 HN2 NH2 21 -2.629 3.885 4.784 Start of MODEL 15 1 H1 PCA 1 HT1 PCA 1 -10.707 2.643 -0.900 2 H2 PCA 1 HT2 PCA 1 -10.172 1.088 -0.514 3 H3 PCA 1 HT3 PCA 1 -9.162 2.140 -1.365 4 HA PCA 1 HA PCA 1 -9.818 1.990 1.418 5 HB2 PCA 1 HB2 PCA 1 -9.176 4.743 0.817 6 HB3 PCA 1 HB1 PCA 1 -10.547 4.044 1.700 7 HG2 PCA 1 HG2 PCA 1 -11.868 4.325 -0.118 8 HG3 PCA 1 HG1 PCA 1 -10.492 5.031 -1.003 9 H ASN 2 HN ASN 2 -8.295 2.000 2.896 10 HA ASN 2 HA ASN 2 -5.602 2.687 2.333 11 HB2 ASN 2 HB2 ASN 2 -5.167 1.424 4.503 12 HB3 ASN 2 HB1 ASN 2 -6.263 2.793 4.597 13 HD21 ASN 2 HD21 ASN 2 -5.791 -0.173 5.729 14 HD22 ASN 2 HD22 ASN 2 -7.418 -0.681 6.004 15 H CYS 3 HN CYS 3 -4.537 1.654 0.803 16 HA CYS 3 HA CYS 3 -4.798 -1.246 0.533 17 HB2 CYS 3 HB2 CYS 3 -5.256 0.121 -1.429 18 HB3 CYS 3 HB1 CYS 3 -3.645 0.822 -1.336 19 H CYS 4 HN CYS 4 -2.307 1.175 0.993 20 HA CYS 4 HA CYS 4 -0.122 -0.653 0.787 21 HB2 CYS 4 HB2 CYS 4 0.148 2.175 1.658 22 HB3 CYS 4 HB1 CYS 4 1.217 1.203 0.663 23 H ASN 5 HN ASN 5 -0.364 -1.954 2.674 24 HA ASN 5 HA ASN 5 1.024 -0.850 4.956 25 HB2 ASN 5 HB2 ASN 5 -1.436 -0.522 5.501 26 HB3 ASN 5 HB1 ASN 5 -1.615 -2.272 5.428 27 HD21 ASN 5 HD21 ASN 5 -1.602 -3.185 7.347 28 HD22 ASN 5 HD22 ASN 5 -0.712 -2.651 8.725 29 H GLY 6 HN GLY 6 -0.524 -3.311 3.202 30 HA2 GLY 6 HA2 GLY 6 1.677 -5.087 3.395 31 HA3 GLY 6 HA1 GLY 6 0.334 -5.648 4.387 32 H GLY 7 HN GLY 7 -0.121 -3.773 1.473 33 HA2 GLY 7 HA2 GLY 7 -0.897 -4.406 -0.611 34 HA3 GLY 7 HA1 GLY 7 -0.551 -6.083 -0.192 35 H CYS 8 HN CYS 8 -2.434 -3.854 1.682 36 HA CYS 8 HA CYS 8 -4.516 -5.464 2.345 37 HB2 CYS 8 HB2 CYS 8 -4.839 -2.502 1.791 38 HB3 CYS 8 HB1 CYS 8 -5.700 -3.472 2.981 39 H SER 9 HN SER 9 -4.469 -3.213 -0.415 40 HA SER 9 HA SER 9 -6.693 -4.711 -1.578 41 HB2 SER 9 HB2 SER 9 -5.635 -2.024 -2.467 42 HB3 SER 9 HB1 SER 9 -7.119 -2.812 -3.006 43 HG SER 9 HG SER 9 -7.468 -2.776 -0.509 44 H SER 10 HN SER 10 -3.391 -3.584 -2.291 45 HA SER 10 HA SER 10 -3.031 -5.749 -4.177 46 HB2 SER 10 HB2 SER 10 -2.838 -2.869 -5.086 47 HB3 SER 10 HB1 SER 10 -2.313 -4.264 -6.029 48 HG SER 10 HG SER 10 -4.834 -4.636 -5.164 49 H LYS 11 HN LYS 11 -0.816 -5.805 -5.073 50 HA LYS 11 HA LYS 11 1.142 -5.801 -3.113 51 HB2 LYS 11 HB2 LYS 11 1.440 -7.294 -4.893 52 HB3 LYS 11 HB1 LYS 11 1.250 -6.032 -6.104 53 HG2 LYS 11 HG2 LYS 11 3.400 -5.042 -5.288 54 HG3 LYS 11 HG1 LYS 11 3.602 -6.476 -4.279 55 HD2 LYS 11 HD2 LYS 11 3.668 -7.890 -6.202 56 HD3 LYS 11 HD1 LYS 11 3.232 -6.558 -7.266 57 HE2 LYS 11 HE2 LYS 11 5.649 -7.121 -7.335 58 HE3 LYS 11 HE1 LYS 11 5.325 -5.458 -6.851 59 HZ1 LYS 11 HZ1 LYS 11 6.699 -7.493 -5.433 60 HZ2 LYS 11 HZ2 LYS 11 5.407 -6.910 -4.512 61 HZ3 LYS 11 HZ3 LYS 11 6.585 -5.836 -5.085 62 H TRP 12 HN TRP 12 0.913 -3.590 -5.923 63 HA TRP 12 HA TRP 12 3.114 -2.047 -5.642 64 HB2 TRP 12 HB2 TRP 12 1.623 -1.516 -7.433 65 HB3 TRP 12 HB1 TRP 12 0.309 -1.168 -6.324 66 HD1 TRP 12 HD1 TRP 12 3.171 0.512 -8.134 67 HE1 TRP 12 HE1 TRP 12 3.215 3.020 -7.526 68 HE3 TRP 12 HE3 TRP 12 -0.135 0.442 -4.305 69 HZ2 TRP 12 HZ2 TRP 12 1.980 4.752 -5.611 70 HZ3 TRP 12 HZ3 TRP 12 -0.677 2.531 -3.112 71 HH2 TRP 12 HH2 TRP 12 0.365 4.644 -3.727 72 H CYS 13 HN CYS 13 0.238 -1.817 -3.761 73 HA CYS 13 HA CYS 13 0.792 0.503 -2.364 74 HB2 CYS 13 HB2 CYS 13 -0.751 -1.898 -1.426 75 HB3 CYS 13 HB1 CYS 13 -0.947 -0.232 -0.889 76 H ARG 14 HN ARG 14 1.678 -2.865 -1.576 77 HA ARG 14 HA ARG 14 2.853 -1.897 0.928 78 HB2 ARG 14 HB2 ARG 14 3.509 -4.276 1.275 79 HB3 ARG 14 HB1 ARG 14 1.787 -4.018 1.105 80 HG2 ARG 14 HG2 ARG 14 1.696 -5.495 -0.528 81 HG3 ARG 14 HG1 ARG 14 2.885 -4.574 -1.459 82 HD2 ARG 14 HD2 ARG 14 3.651 -6.393 0.782 83 HD3 ARG 14 HD1 ARG 14 3.496 -6.965 -0.876 84 HE ARG 14 HE ARG 14 5.130 -4.902 -1.192 85 HH11 ARG 14 HH11 ARG 14 5.182 -7.400 1.245 86 HH12 ARG 14 HH12 ARG 14 6.909 -7.477 1.321 87 HH21 ARG 14 HH21 ARG 14 7.395 -4.990 -1.120 88 HH22 ARG 14 HH22 ARG 14 8.183 -6.086 -0.031 89 H ASP 15 HN ASP 15 3.576 -2.092 -2.173 90 HA ASP 15 HA ASP 15 6.457 -2.395 -1.870 91 HB2 ASP 15 HB2 ASP 15 4.476 -2.820 -4.019 92 HB3 ASP 15 HB1 ASP 15 6.002 -2.149 -4.535 93 H HIS 16 HN HIS 16 4.548 0.064 -1.329 94 HA HIS 16 HA HIS 16 6.414 1.916 -2.539 95 HB2 HIS 16 HB2 HIS 16 4.204 1.397 -3.982 96 HB3 HIS 16 HB1 HIS 16 3.630 2.740 -2.999 97 HD1 HIS 16 HD1 HIS 16 6.774 2.003 -5.017 98 HD2 HIS 16 HD2 HIS 16 4.114 5.098 -4.216 99 HE1 HIS 16 HE1 HIS 16 7.581 3.957 -6.384 100 H ALA 17 HN ALA 17 3.656 1.537 -0.291 101 HA ALA 17 HA ALA 17 4.848 3.536 1.410 102 HB1 ALA 17 HB1 ALA 17 3.353 4.585 -0.637 103 HB2 ALA 17 HB2 ALA 17 3.827 5.413 0.847 104 HB3 ALA 17 HB3 ALA 17 2.259 4.610 0.747 105 H ARG 18 HN ARG 18 3.160 4.494 2.932 106 HA ARG 18 HA ARG 18 1.866 2.218 4.220 107 HB2 ARG 18 HB2 ARG 18 1.891 3.716 6.259 108 HB3 ARG 18 HB1 ARG 18 3.459 3.192 5.672 109 HG2 ARG 18 HG2 ARG 18 3.856 5.403 6.126 110 HG3 ARG 18 HG1 ARG 18 3.444 5.477 4.413 111 HD2 ARG 18 HD2 ARG 18 1.139 6.081 5.011 112 HD3 ARG 18 HD1 ARG 18 1.578 6.034 6.717 113 HE ARG 18 HE ARG 18 3.315 7.802 5.437 114 HH11 ARG 18 HH11 ARG 18 -0.087 7.531 6.196 115 HH12 ARG 18 HH12 ARG 18 -0.343 9.243 6.283 116 HH21 ARG 18 HH21 ARG 18 2.991 10.073 5.549 117 HH22 ARG 18 HH22 ARG 18 1.416 10.694 5.913 118 H CYS 19 HN CYS 19 0.572 3.582 1.985 119 HA CYS 19 HA CYS 19 -1.322 5.469 2.804 120 HB2 CYS 19 HB2 CYS 19 -2.395 3.621 0.819 121 HB3 CYS 19 HB1 CYS 19 -2.160 5.360 0.732 122 H CYS 20 HN CYS 20 -1.090 2.093 3.430 123 HA CYS 20 HA CYS 20 -3.935 1.995 4.323 124 HB2 CYS 20 HB2 CYS 20 -3.234 0.220 2.773 125 HB3 CYS 20 HB1 CYS 20 -1.968 -0.262 3.881 126 HN1 NH2 21 HN1 NH2 21 -1.039 2.794 5.853 127 HN2 NH2 21 HN2 NH2 21 -0.792 1.342 6.761 Start of MODEL 16 1 H1 PCA 1 HT1 PCA 1 -10.812 0.179 2.823 2 H2 PCA 1 HT2 PCA 1 -10.431 -0.814 4.134 3 H3 PCA 1 HT3 PCA 1 -9.321 -0.615 2.876 4 HA PCA 1 HA PCA 1 -9.486 0.743 5.199 5 HB2 PCA 1 HB2 PCA 1 -10.113 2.966 3.460 6 HB3 PCA 1 HB1 PCA 1 -10.858 2.445 4.983 7 HG2 PCA 1 HG2 PCA 1 -12.569 1.507 3.833 8 HG3 PCA 1 HG1 PCA 1 -11.828 2.045 2.305 9 H ASN 2 HN ASN 2 -7.776 1.765 5.901 10 HA ASN 2 HA ASN 2 -5.769 2.800 4.196 11 HB2 ASN 2 HB2 ASN 2 -4.371 2.705 6.337 12 HB3 ASN 2 HB1 ASN 2 -5.827 3.687 6.376 13 HD21 ASN 2 HD21 ASN 2 -4.062 1.675 8.149 14 HD22 ASN 2 HD22 ASN 2 -5.280 0.969 9.149 15 H CYS 3 HN CYS 3 -4.755 1.560 2.806 16 HA CYS 3 HA CYS 3 -4.010 -1.176 3.513 17 HB2 CYS 3 HB2 CYS 3 -5.321 -0.845 1.494 18 HB3 CYS 3 HB1 CYS 3 -4.109 0.260 0.859 19 H CYS 4 HN CYS 4 -2.521 1.751 2.312 20 HA CYS 4 HA CYS 4 0.068 0.603 1.986 21 HB2 CYS 4 HB2 CYS 4 -0.464 3.500 1.659 22 HB3 CYS 4 HB1 CYS 4 0.525 2.418 0.690 23 H ASN 5 HN ASN 5 0.761 0.223 4.119 24 HA ASN 5 HA ASN 5 2.152 2.473 5.276 25 HB2 ASN 5 HB2 ASN 5 -0.062 2.403 6.527 26 HB3 ASN 5 HB1 ASN 5 0.386 0.795 7.085 27 HD21 ASN 5 HD21 ASN 5 1.169 0.798 9.060 28 HD22 ASN 5 HD22 ASN 5 2.111 2.050 9.782 29 H GLY 6 HN GLY 6 1.183 -0.800 5.159 30 HA2 GLY 6 HA2 GLY 6 3.867 -1.751 5.124 31 HA3 GLY 6 HA1 GLY 6 3.072 -2.129 6.647 32 H GLY 7 HN GLY 7 1.290 -1.868 3.661 33 HA2 GLY 7 HA2 GLY 7 0.400 -3.517 2.299 34 HA3 GLY 7 HA1 GLY 7 1.395 -4.707 3.138 35 H CYS 8 HN CYS 8 -0.700 -2.404 4.653 36 HA CYS 8 HA CYS 8 -1.907 -4.061 6.454 37 HB2 CYS 8 HB2 CYS 8 -3.340 -1.722 5.177 38 HB3 CYS 8 HB1 CYS 8 -3.469 -2.295 6.836 39 H SER 9 HN SER 9 -3.250 -3.087 3.302 40 HA SER 9 HA SER 9 -5.080 -5.362 3.452 41 HB2 SER 9 HB2 SER 9 -5.173 -3.063 1.493 42 HB3 SER 9 HB1 SER 9 -6.416 -4.286 1.758 43 HG SER 9 HG SER 9 -6.056 -3.321 4.101 44 H SER 10 HN SER 10 -2.561 -3.927 1.403 45 HA SER 10 HA SER 10 -2.059 -6.511 0.186 46 HB2 SER 10 HB2 SER 10 -2.801 -4.114 -1.503 47 HB3 SER 10 HB1 SER 10 -2.223 -5.660 -2.119 48 HG SER 10 HG SER 10 -4.271 -6.114 -0.471 49 H LYS 11 HN LYS 11 -0.141 -6.511 -1.180 50 HA LYS 11 HA LYS 11 2.087 -5.409 0.046 51 HB2 LYS 11 HB2 LYS 11 1.811 -7.511 -1.446 52 HB3 LYS 11 HB1 LYS 11 2.110 -6.414 -2.783 53 HG2 LYS 11 HG2 LYS 11 3.995 -6.732 -0.461 54 HG3 LYS 11 HG1 LYS 11 4.099 -7.692 -1.935 55 HD2 LYS 11 HD2 LYS 11 4.216 -4.679 -1.848 56 HD3 LYS 11 HD1 LYS 11 5.627 -5.731 -1.885 57 HE2 LYS 11 HE2 LYS 11 4.957 -6.611 -4.042 58 HE3 LYS 11 HE1 LYS 11 3.471 -5.663 -3.992 59 HZ1 LYS 11 HZ1 LYS 11 4.938 -4.452 -5.334 60 HZ2 LYS 11 HZ2 LYS 11 6.248 -4.687 -4.297 61 HZ3 LYS 11 HZ3 LYS 11 4.988 -3.651 -3.841 62 H TRP 12 HN TRP 12 0.674 -4.561 -3.144 63 HA TRP 12 HA TRP 12 2.410 -2.690 -4.068 64 HB2 TRP 12 HB2 TRP 12 0.520 -3.187 -5.428 65 HB3 TRP 12 HB1 TRP 12 -0.603 -2.707 -4.170 66 HD1 TRP 12 HD1 TRP 12 1.250 -1.322 -7.167 67 HE1 TRP 12 HE1 TRP 12 0.653 1.173 -7.461 68 HE3 TRP 12 HE3 TRP 12 -1.144 -0.574 -2.778 69 HZ2 TRP 12 HZ2 TRP 12 -0.688 3.214 -5.971 70 HZ3 TRP 12 HZ3 TRP 12 -2.073 1.649 -2.247 71 HH2 TRP 12 HH2 TRP 12 -1.844 3.519 -3.790 72 H CYS 13 HN CYS 13 -0.007 -2.228 -1.667 73 HA CYS 13 HA CYS 13 0.141 0.503 -1.360 74 HB2 CYS 13 HB2 CYS 13 -0.486 -1.593 0.701 75 HB3 CYS 13 HB1 CYS 13 -0.968 0.098 0.756 76 H ARG 14 HN ARG 14 2.102 -2.009 0.222 77 HA ARG 14 HA ARG 14 3.165 -0.108 2.092 78 HB2 ARG 14 HB2 ARG 14 4.509 -1.812 2.920 79 HB3 ARG 14 HB1 ARG 14 2.973 -2.530 2.476 80 HG2 ARG 14 HG2 ARG 14 3.917 -3.531 0.530 81 HG3 ARG 14 HG1 ARG 14 5.434 -2.648 0.757 82 HD2 ARG 14 HD2 ARG 14 4.265 -4.726 2.583 83 HD3 ARG 14 HD1 ARG 14 5.686 -4.913 1.555 84 HE ARG 14 HE ARG 14 6.469 -2.867 3.008 85 HH11 ARG 14 HH11 ARG 14 4.622 -5.602 4.105 86 HH12 ARG 14 HH12 ARG 14 5.405 -5.702 5.647 87 HH21 ARG 14 HH21 ARG 14 7.516 -2.952 5.055 88 HH22 ARG 14 HH22 ARG 14 7.063 -4.178 6.192 89 H ASP 15 HN ASP 15 4.222 -1.137 -1.058 90 HA ASP 15 HA ASP 15 6.739 0.281 -0.611 91 HB2 ASP 15 HB2 ASP 15 7.609 -0.962 -2.496 92 HB3 ASP 15 HB1 ASP 15 6.913 -2.067 -1.325 93 H HIS 16 HN HIS 16 3.913 1.293 -1.457 94 HA HIS 16 HA HIS 16 5.005 2.970 -3.553 95 HB2 HIS 16 HB2 HIS 16 2.499 1.347 -3.730 96 HB3 HIS 16 HB1 HIS 16 2.741 2.784 -4.700 97 HD1 HIS 16 HD1 HIS 16 5.434 2.580 -5.831 98 HD2 HIS 16 HD2 HIS 16 3.116 -0.809 -5.215 99 HE1 HIS 16 HE1 HIS 16 6.369 0.838 -7.381 100 H ALA 17 HN ALA 17 2.842 2.732 -0.756 101 HA ALA 17 HA ALA 17 2.667 5.632 -0.896 102 HB1 ALA 17 HB1 ALA 17 0.706 4.253 -2.224 103 HB2 ALA 17 HB2 ALA 17 0.645 5.940 -1.713 104 HB3 ALA 17 HB3 ALA 17 -0.042 4.682 -0.686 105 H ARG 18 HN ARG 18 1.429 6.653 0.749 106 HA ARG 18 HA ARG 18 1.665 5.201 3.275 107 HB2 ARG 18 HB2 ARG 18 1.633 7.495 4.308 108 HB3 ARG 18 HB1 ARG 18 3.021 7.157 3.289 109 HG2 ARG 18 HG2 ARG 18 2.488 9.289 2.640 110 HG3 ARG 18 HG1 ARG 18 1.602 8.342 1.445 111 HD2 ARG 18 HD2 ARG 18 -0.436 8.573 2.785 112 HD3 ARG 18 HD1 ARG 18 0.454 9.522 3.973 113 HE ARG 18 HE ARG 18 0.762 10.760 1.494 114 HH11 ARG 18 HH11 ARG 18 -1.782 10.046 3.782 115 HH12 ARG 18 HH12 ARG 18 -2.735 11.431 3.364 116 HH21 ARG 18 HH21 ARG 18 -0.491 12.602 0.927 117 HH22 ARG 18 HH22 ARG 18 -1.997 12.890 1.732 118 H CYS 19 HN CYS 19 -0.655 5.003 1.380 119 HA CYS 19 HA CYS 19 -2.842 6.496 2.241 120 HB2 CYS 19 HB2 CYS 19 -3.558 3.736 1.600 121 HB3 CYS 19 HB1 CYS 19 -4.108 5.243 0.884 122 H CYS 20 HN CYS 20 -1.254 3.777 3.719 123 HA CYS 20 HA CYS 20 -3.482 3.467 5.660 124 HB2 CYS 20 HB2 CYS 20 -2.612 1.428 4.584 125 HB3 CYS 20 HB1 CYS 20 -1.021 1.758 5.236 126 HN1 NH2 21 HN1 NH2 21 -0.846 5.517 5.596 127 HN2 NH2 21 HN2 NH2 21 0.176 4.749 6.761 Start of MODEL 17 1 H1 PCA 1 HT1 PCA 1 -9.835 -0.922 3.531 2 H2 PCA 1 HT2 PCA 1 -10.993 -1.174 2.327 3 H3 PCA 1 HT3 PCA 1 -11.309 -0.098 3.589 4 HA PCA 1 HA PCA 1 -10.424 1.537 2.588 5 HB2 PCA 1 HB2 PCA 1 -9.912 0.304 0.023 6 HB3 PCA 1 HB1 PCA 1 -11.214 1.391 0.543 7 HG2 PCA 1 HG2 PCA 1 -12.625 -0.372 0.723 8 HG3 PCA 1 HG1 PCA 1 -11.322 -1.460 0.186 9 H ASN 2 HN ASN 2 -8.571 0.848 4.241 10 HA ASN 2 HA ASN 2 -6.298 2.114 3.114 11 HB2 ASN 2 HB2 ASN 2 -5.261 1.523 5.362 12 HB3 ASN 2 HB1 ASN 2 -6.710 2.513 5.410 13 HD21 ASN 2 HD21 ASN 2 -5.220 0.145 6.953 14 HD22 ASN 2 HD22 ASN 2 -6.563 -0.746 7.575 15 H CYS 3 HN CYS 3 -5.185 1.087 1.608 16 HA CYS 3 HA CYS 3 -4.591 -1.760 1.901 17 HB2 CYS 3 HB2 CYS 3 -5.657 -1.041 -0.160 18 HB3 CYS 3 HB1 CYS 3 -4.350 0.096 -0.467 19 H CYS 4 HN CYS 4 -2.909 1.281 1.487 20 HA CYS 4 HA CYS 4 -0.318 0.104 1.225 21 HB2 CYS 4 HB2 CYS 4 -0.807 3.026 1.473 22 HB3 CYS 4 HB1 CYS 4 0.379 2.169 0.506 23 H ASN 5 HN ASN 5 0.098 -0.739 3.305 24 HA ASN 5 HA ASN 5 1.336 1.179 5.076 25 HB2 ASN 5 HB2 ASN 5 -1.019 0.921 5.991 26 HB3 ASN 5 HB1 ASN 5 -0.664 -0.784 6.245 27 HD21 ASN 5 HD21 ASN 5 -0.148 -1.228 8.259 28 HD22 ASN 5 HD22 ASN 5 0.696 -0.190 9.348 29 H GLY 6 HN GLY 6 0.415 -1.946 4.094 30 HA2 GLY 6 HA2 GLY 6 3.062 -2.951 4.177 31 HA3 GLY 6 HA1 GLY 6 2.110 -3.616 5.498 32 H GLY 7 HN GLY 7 0.661 -2.683 2.467 33 HA2 GLY 7 HA2 GLY 7 -0.093 -3.985 0.704 34 HA3 GLY 7 HA1 GLY 7 0.783 -5.358 1.380 35 H CYS 8 HN CYS 8 -1.437 -3.325 3.099 36 HA CYS 8 HA CYS 8 -2.857 -5.241 4.410 37 HB2 CYS 8 HB2 CYS 8 -4.102 -2.664 3.419 38 HB3 CYS 8 HB1 CYS 8 -4.472 -3.537 4.902 39 H SER 9 HN SER 9 -3.842 -3.685 1.361 40 HA SER 9 HA SER 9 -5.672 -5.915 0.891 41 HB2 SER 9 HB2 SER 9 -5.550 -3.289 -0.601 42 HB3 SER 9 HB1 SER 9 -6.810 -4.519 -0.717 43 HG SER 9 HG SER 9 -6.876 -4.087 1.733 44 H SER 10 HN SER 10 -2.950 -4.169 -0.567 45 HA SER 10 HA SER 10 -2.278 -6.496 -2.157 46 HB2 SER 10 HB2 SER 10 -2.877 -3.841 -3.479 47 HB3 SER 10 HB1 SER 10 -2.205 -5.257 -4.284 48 HG SER 10 HG SER 10 -4.418 -5.983 -2.975 49 H LYS 11 HN LYS 11 -0.216 -6.256 -3.279 50 HA LYS 11 HA LYS 11 1.823 -5.337 -1.624 51 HB2 LYS 11 HB2 LYS 11 2.066 -7.239 -3.122 52 HB3 LYS 11 HB1 LYS 11 1.910 -6.184 -4.519 53 HG2 LYS 11 HG2 LYS 11 3.979 -5.019 -3.805 54 HG3 LYS 11 HG1 LYS 11 4.152 -6.209 -2.513 55 HD2 LYS 11 HD2 LYS 11 4.005 -6.885 -5.448 56 HD3 LYS 11 HD1 LYS 11 5.502 -6.708 -4.539 57 HE2 LYS 11 HE2 LYS 11 4.803 -8.525 -3.047 58 HE3 LYS 11 HE1 LYS 11 3.316 -8.706 -3.977 59 HZ1 LYS 11 HZ1 LYS 11 4.374 -9.798 -5.609 60 HZ2 LYS 11 HZ2 LYS 11 5.552 -10.099 -4.433 61 HZ3 LYS 11 HZ3 LYS 11 5.758 -8.827 -5.528 62 H TRP 12 HN TRP 12 0.640 -3.981 -4.720 63 HA TRP 12 HA TRP 12 2.482 -2.019 -5.198 64 HB2 TRP 12 HB2 TRP 12 0.758 -2.254 -6.809 65 HB3 TRP 12 HB1 TRP 12 -0.501 -2.051 -5.606 66 HD1 TRP 12 HD1 TRP 12 1.560 -0.078 -8.092 67 HE1 TRP 12 HE1 TRP 12 0.882 2.411 -7.978 68 HE3 TRP 12 HE3 TRP 12 -1.265 -0.238 -3.906 69 HZ2 TRP 12 HZ2 TRP 12 -0.673 4.102 -6.269 70 HZ3 TRP 12 HZ3 TRP 12 -2.327 1.822 -3.058 71 HH2 TRP 12 HH2 TRP 12 -2.034 3.959 -4.191 72 H CYS 13 HN CYS 13 -0.100 -1.983 -2.943 73 HA CYS 13 HA CYS 13 -0.002 0.682 -2.197 74 HB2 CYS 13 HB2 CYS 13 -0.803 -1.684 -0.527 75 HB3 CYS 13 HB1 CYS 13 -1.342 -0.020 -0.336 76 H ARG 14 HN ARG 14 1.739 -2.111 -0.847 77 HA ARG 14 HA ARG 14 2.646 -0.632 1.413 78 HB2 ARG 14 HB2 ARG 14 3.920 -2.472 2.006 79 HB3 ARG 14 HB1 ARG 14 2.463 -3.088 1.249 80 HG2 ARG 14 HG2 ARG 14 3.644 -3.654 -0.741 81 HG3 ARG 14 HG1 ARG 14 5.099 -2.824 -0.170 82 HD2 ARG 14 HD2 ARG 14 3.810 -5.252 1.044 83 HD3 ARG 14 HD1 ARG 14 5.340 -5.203 0.167 84 HE ARG 14 HE ARG 14 5.899 -3.507 2.091 85 HH11 ARG 14 HH11 ARG 14 4.014 -6.417 2.386 86 HH12 ARG 14 HH12 ARG 14 4.613 -6.824 3.959 87 HH21 ARG 14 HH21 ARG 14 6.700 -4.003 4.190 88 HH22 ARG 14 HH22 ARG 14 6.152 -5.437 4.994 89 H ASP 15 HN ASP 15 4.022 -1.000 -1.763 90 HA ASP 15 HA ASP 15 6.516 0.181 -0.836 91 HB2 ASP 15 HB2 ASP 15 7.493 -0.601 -2.806 92 HB3 ASP 15 HB1 ASP 15 6.341 -1.861 -2.405 93 H HIS 16 HN HIS 16 3.588 1.073 -2.317 94 HA HIS 16 HA HIS 16 4.809 3.390 -3.558 95 HB2 HIS 16 HB2 HIS 16 2.184 2.040 -3.893 96 HB3 HIS 16 HB1 HIS 16 2.351 3.727 -4.355 97 HD1 HIS 16 HD1 HIS 16 4.117 0.411 -5.068 98 HD2 HIS 16 HD2 HIS 16 3.277 4.073 -6.865 99 HE1 HIS 16 HE1 HIS 16 4.953 0.219 -7.428 100 H ALA 17 HN ALA 17 2.596 2.729 -0.808 101 HA ALA 17 HA ALA 17 3.058 5.450 0.040 102 HB1 ALA 17 HB1 ALA 17 1.242 6.584 -0.601 103 HB2 ALA 17 HB2 ALA 17 0.188 5.177 -0.460 104 HB3 ALA 17 HB3 ALA 17 1.208 5.376 -1.885 105 H ARG 18 HN ARG 18 1.398 6.229 1.626 106 HA ARG 18 HA ARG 18 1.105 4.154 3.658 107 HB2 ARG 18 HB2 ARG 18 0.906 6.136 5.235 108 HB3 ARG 18 HB1 ARG 18 2.475 5.885 4.490 109 HG2 ARG 18 HG2 ARG 18 2.194 8.172 4.343 110 HG3 ARG 18 HG1 ARG 18 1.675 7.620 2.751 111 HD2 ARG 18 HD2 ARG 18 -0.664 7.713 3.502 112 HD3 ARG 18 HD1 ARG 18 -0.126 8.299 5.074 113 HE ARG 18 HE ARG 18 0.905 10.009 3.127 114 HH11 ARG 18 HH11 ARG 18 -2.197 9.066 4.435 115 HH12 ARG 18 HH12 ARG 18 -2.955 10.586 4.093 116 HH21 ARG 18 HH21 ARG 18 -0.086 12.027 2.667 117 HH22 ARG 18 HH22 ARG 18 -1.748 12.277 3.082 118 H CYS 19 HN CYS 19 -0.839 4.496 1.464 119 HA CYS 19 HA CYS 19 -3.112 5.920 2.247 120 HB2 CYS 19 HB2 CYS 19 -3.749 3.396 0.913 121 HB3 CYS 19 HB1 CYS 19 -4.151 5.046 0.463 122 H CYS 20 HN CYS 20 -1.765 2.997 3.460 123 HA CYS 20 HA CYS 20 -4.293 2.340 4.893 124 HB2 CYS 20 HB2 CYS 20 -3.294 0.519 3.576 125 HB3 CYS 20 HB1 CYS 20 -1.805 0.665 4.486 126 HN1 NH2 21 HN1 NH2 21 -1.618 4.237 5.658 127 HN2 NH2 21 HN2 NH2 21 -0.804 3.156 6.736