*HEADER TOXIN 28-MAY-08 SMS20023 *TITLE STRUCTURE, DYNAMICS AND SELECTIVITY OF THE SODIUM CHANNEL BLOCKER MU- *TITLE 2 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: CHEMICAL SYNTHESIZED *KEYWDS MU-CONOTOXIN, TOXIN *EXPDTA SOLUTION NMR *NUMMDL 20 *AUTHOR S.YAO, M.-M.ZHANG, D.YOSHIKAMI, L.AZAM, B.M.OLIVERA, G.BULAJ, *AUTHOR 2 R.S.NORTON assign (resid 1 and name HA ) (resid 2 and name HN ) 3.00 1.20 0.0 assign (resid 1 and name HT# ) (resid 2 and name HN ) 4.50 2.70 0.0 assign (resid 2 and name HN ) (resid 2 and name HB1 ) 4.00 2.20 0.0 assign (resid 2 and name HN ) (resid 2 and name HB2 ) 4.00 2.20 0.0 assign (resid 2 and name HA ) (resid 3 and name HN ) 3.00 1.20 0.0 assign (resid 2 and name HB2 ) (resid 3 and name HN ) 4.50 2.70 0.0 assign (resid 2 and name HB1 ) (resid 3 and name HN ) 4.50 2.70 0.0 assign (resid 2 and name HB# ) (resid 3 and name HN ) 4.25 2.45 0.0 assign (resid 3 and name HB# ) (resid 4 and name HN ) 4.25 2.45 0.0 assign (resid 3 and name HA ) (resid 4 and name HN ) 3.50 1.70 0.0 assign (resid 3 and name HN ) (resid 4 and name HN ) 3.00 1.20 0.0 assign (resid 3 and name HN ) (resid 5 and name HN ) 4.00 2.20 0.0 assign (resid 3 and name HA ) (resid 7 and name HN ) 5.00 3.20 0.0 assign (resid 4 and name HA ) (resid 7 and name HN ) 3.50 1.70 0.0 assign (resid 3 and name CB ) (resid 13 and name SG ) 3.00 1.20 0.0 assign (resid 3 and name SG ) (resid 13 and name CB ) 3.00 1.20 0.0 assign (resid 3 and name SG ) (resid 13 and name SG ) 2.00 0.20 0.0 assign (resid 3 and name HN ) (resid 17 and name HB# ) 6.50 4.70 0.0 assign (resid 3 and name HB# ) (resid 17 and name HB# ) 5.00 3.20 0.0 assign (resid 4 and name HN ) (resid 4 and name HB1 ) 3.50 1.70 0.0 assign (resid 4 and name HN ) (resid 4 and name HB2 ) 3.50 1.70 0.0 assign (resid 4 and name HN ) (resid 4 and name HB# ) 3.00 1.20 0.0 assign (resid 4 and name HA ) (resid 5 and name HN ) 3.50 1.70 0.0 assign (resid 4 and name HB1 ) (resid 5 and name HN ) 4.00 2.20 0.0 assign (resid 4 and name HB2 ) (resid 5 and name HN ) 4.00 2.20 0.0 assign (resid 4 and name HN ) (resid 5 and name HN ) 3.00 1.20 0.0 assign (resid 4 and name HB# ) (resid 5 and name HN ) 3.50 1.70 0.0 assign (resid 4 and name CB ) (resid 19 and name SG ) 3.00 1.20 0.0 assign (resid 4 and name SG ) (resid 19 and name CB ) 3.00 1.20 0.0 assign (resid 4 and name SG ) (resid 19 and name SG ) 2.00 0.20 0.0 assign (resid 4 and name HB# ) (resid 19 and name HB# ) 6.00 4.20 0.0 assign (resid 5 and name HN ) (resid 5 and name HB1 ) 3.50 1.70 0.0 assign (resid 5 and name HN ) (resid 5 and name HB2 ) 3.50 1.70 0.0 assign (resid 5 and name HN ) (resid 5 and name HB# ) 3.00 1.20 0.0 assign (resid 5 and name HA ) (resid 6 and name HN ) 3.00 1.20 0.0 assign (resid 5 and name HN ) (resid 6 and name HN ) 2.50 0.70 0.0 assign (resid 5 and name HN ) (resid 7 and name HN ) 3.50 1.70 0.0 assign (resid 6 and name HN ) (resid 6 and name HA2 ) 3.00 1.20 0.0 assign (resid 6 and name HN ) (resid 6 and name HA1 ) 2.90 1.10 0.0 assign (resid 6 and name HN ) (resid 7 and name HN ) 2.90 1.10 0.0 assign (resid 7 and name HA2 ) (resid 8 and name HN ) 3.50 1.70 0.0 assign (resid 7 and name HA1 ) (resid 8 and name HN ) 3.50 1.70 0.0 assign (resid 7 and name HN ) (resid 8 and name HN ) 3.00 1.20 0.0 assign (resid 8 and name HN ) (resid 8 and name HB1 ) 3.00 1.20 0.0 assign (resid 8 and name HN ) (resid 8 and name HB2 ) 3.00 1.20 0.0 assign (resid 8 and name HN ) (resid 8 and name HB# ) 3.00 1.20 0.0 assign (resid 8 and name HA ) (resid 9 and name HN ) 3.50 1.70 0.0 assign (resid 8 and name HB1 ) (resid 9 and name HN ) 4.00 2.20 0.0 assign (resid 8 and name HB2 ) (resid 9 and name HN ) 4.00 2.20 0.0 assign (resid 8 and name HN ) (resid 9 and name HN ) 4.00 2.20 0.0 assign (resid 8 and name CB ) (resid 20 and name SG ) 3.00 1.20 0.0 assign (resid 8 and name SG ) (resid 20 and name CB ) 3.00 1.20 0.0 assign (resid 8 and name SG ) (resid 20 and name SG ) 2.00 0.20 0.0 assign (resid 8 and name HA ) (resid 10 and name HN ) 3.50 1.70 0.0 assign (resid 9 and name HB1 ) (resid 10 and name HN ) 5.00 3.20 0.0 assign (resid 9 and name HB2 ) (resid 10 and name HN ) 3.50 1.70 0.0 assign (resid 9 and name HN ) (resid 9 and name HB1 ) 2.90 1.10 0.0 assign (resid 9 and name HN ) (resid 9 and name HB2 ) 2.90 1.10 0.0 assign (resid 9 and name HN ) (resid 9 and name HB# ) 2.95 1.10 0.0 assign (resid 9 and name HN ) (resid 10 and name HN ) 2.95 1.10 0.0 assign (resid 10 and name HN ) (resid 10 and name HB1 ) 3.25 1.45 0.0 assign (resid 10 and name HN ) (resid 10 and name HB2 ) 3.25 1.45 0.0 assign (resid 10 and name HB2 ) (resid 11 and name HN ) 4.55 2.75 0.0 assign (resid 10 and name HB1 ) (resid 11 and name HN ) 4.25 2.45 0.0 assign (resid 10 and name HA ) (resid 11 and name HN ) 2.50 0.70 0.0 assign (resid 10 and name HN ) (resid 11 and name HN ) 4.50 2.70 0.0 assign (resid 10 and name HB# ) (resid 11 and name HN ) 3.50 1.70 0.0 assign (resid 10 and name HA ) (resid 12 and name HN ) 4.25 2.45 0.0 assign (resid 10 and name HB# ) (resid 12 and name HN ) 5.50 3.70 0.0 assign (resid 11 and name HN ) (resid 11 and name HB# ) 3.50 1.70 0.0 assign (resid 11 and name HN ) (resid 11 and name HG# ) 6.50 4.70 0.0 assign (resid 11 and name HA ) (resid 11 and name HD1 ) 5.50 3.70 0.0 assign (resid 11 and name HA ) (resid 11 and name HD2 ) 5.50 3.70 0.0 assign (resid 11 and name HB# ) (resid 12 and name HN ) 4.25 2.45 0.0 assign (resid 11 and name HN ) (resid 12 and name HN ) 3.25 1.45 0.0 assign (resid 11 and name HG# ) (resid 12 and name HN ) 6.25 4.45 0.0 assign (resid 11 and name HA ) (resid 14 and name HN ) 5.50 3.70 0.0 assign (resid 11 and name HA ) (resid 13 and name HN ) 5.50 3.70 0.0 assign (resid 11 and name HA ) (resid 15 and name HN ) 5.50 3.70 0.0 assign (resid 12 and name HA ) (resid 15 and name HN ) 5.50 3.70 0.0 assign (resid 12 and name HA ) (resid 14 and name HN ) 5.50 3.70 0.0 assign (resid 13 and name HA ) (resid 15 and name HN ) 5.50 3.70 0.0 assign (resid 12 and name HN ) (resid 12 and name HA ) 2.90 1.10 0.0 assign (resid 12 and name HN ) (resid 12 and name HB1 ) 2.90 1.10 0.0 assign (resid 12 and name HN ) (resid 12 and name HB2 ) 2.90 1.10 0.0 assign (resid 12 and name HN ) (resid 12 and name HD1 ) 5.50 3.70 0.0 assign (resid 12 and name HB2 ) (resid 12 and name HD1 ) 4.00 2.20 0.0 assign (resid 12 and name HB1 ) (resid 12 and name HD1 ) 3.50 1.70 0.0 assign (resid 12 and name HA ) (resid 12 and name HD1 ) 4.50 2.70 0.0 assign (resid 12 and name HB# ) (resid 12 and name HD1 ) 3.25 1.45 0.0 assign (resid 12 and name HA ) (resid 13 and name HN ) 3.50 1.70 0.0 assign (resid 12 and name HB1 ) (resid 13 and name HN ) 3.50 1.70 0.0 assign (resid 12 and name HB2 ) (resid 13 and name HN ) 4.25 2.45 0.0 assign (resid 12 and name HN ) (resid 13 and name HN ) 3.00 1.20 0.0 assign (resid 12 and name HD1 ) (resid 13 and name HA ) 3.75 1.95 0.0 assign (resid 12 and name HD1 ) (resid 13 and name HB# ) 6.00 4.20 0.0 assign (resid 12 and name HD1 ) (resid 16 and name HB2 ) 6.50 4.70 0.0 assign (resid 12 and name HD1 ) (resid 16 and name HD2 ) 5.25 3.45 0.0 assign (resid 12 and name HZ2 ) (resid 16 and name HD2 ) 6.00 4.20 0.0 assign (resid 12 and name HE1 ) (resid 16 and name HE1 ) 5.50 3.70 0.0 assign (resid 12 and name HE1 ) (resid 16 and name HD2 ) 5.50 3.70 0.0 assign (resid 12 and name HD1 ) (resid 16 and name HE1 ) 5.00 3.20 0.0 assign (resid 12 and name HD1 ) (resid 16 and name HB1 ) 5.50 3.70 0.0 assign (resid 12 and name HH2 ) (resid 16 and name HB2 ) 5.50 3.70 0.0 assign (resid 12 and name HH2 ) (resid 16 and name HB1 ) 5.50 3.70 0.0 assign (resid 12 and name HB# ) (resid 16 and name HD2 ) 6.25 4.45 0.0 assign (resid 12 and name HE3 ) (resid 16 and name HB# ) 6.25 4.45 0.0 assign (resid 12 and name HD1 ) (resid 17 and name HB# ) 6.50 4.70 0.0 assign (resid 13 and name HN ) (resid 13 and name HB# ) 3.75 1.95 0.0 assign (resid 13 and name HA ) (resid 14 and name HN ) 3.50 1.70 0.0 assign (resid 13 and name HB# ) (resid 14 and name HN ) 4.00 2.20 0.0 assign (resid 13 and name HN ) (resid 14 and name HN ) 3.50 1.70 0.0 assign (resid 13 and name HA ) (resid 16 and name HD2 ) 5.25 3.45 0.0 assign (resid 14 and name HN ) (resid 14 and name HB1 ) 2.90 1.10 0.0 assign (resid 14 and name HN ) (resid 14 and name HB2 ) 2.90 1.10 0.0 assign (resid 14 and name HN ) (resid 14 and name HG# ) 6.00 4.20 0.0 assign (resid 14 and name HB2 ) (resid 14 and name HE ) 5.25 3.45 0.0 assign (resid 14 and name HB1 ) (resid 14 and name HE ) 5.25 3.45 0.0 assign (resid 14 and name HA ) (resid 14 and name HD# ) 4.50 2.70 0.0 assign (resid 14 and name HN ) (resid 15 and name HN ) 2.90 1.10 0.0 assign (resid 14 and name HE ) (resid 17 and name HB# ) 6.50 4.70 0.0 assign (resid 14 and name HA ) (resid 20 and name HB# ) 4.25 2.45 0.0 assign (resid 15 and name HN ) (resid 15 and name HB1 ) 2.90 1.10 0.0 assign (resid 15 and name HN ) (resid 15 and name HB2 ) 2.90 1.10 0.0 assign (resid 15 and name HN ) (resid 15 and name HB# ) 2.90 1.10 0.0 assign (resid 15 and name HB1 ) (resid 16 and name HN ) 3.50 1.70 0.0 assign (resid 15 and name HB2 ) (resid 16 and name HN ) 3.50 1.70 0.0 assign (resid 15 and name HN ) (resid 16 and name HN ) 2.90 1.10 0.0 assign (resid 15 and name HB1 ) (resid 16 and name HD2 ) 5.00 3.20 0.0 assign (resid 15 and name HB2 ) (resid 16 and name HD2 ) 5.00 3.20 0.0 assign (resid 15 and name HN ) (resid 16 and name HD2 ) 5.50 3.70 0.0 assign (resid 15 and name HB# ) (resid 16 and name HN ) 3.50 1.70 0.0 assign (resid 15 and name HB# ) (resid 16 and name HD2 ) 4.50 2.70 0.0 assign (resid 15 and name HB# ) (resid 16 and name HE1 ) 6.50 4.70 0.0 assign (resid 15 and name HN ) (resid 17 and name HN ) 4.50 2.70 0.0 assign (resid 16 and name HN ) (resid 16 and name HB1 ) 3.50 1.70 0.0 assign (resid 16 and name HN ) (resid 16 and name HB2 ) 3.75 1.95 0.0 assign (resid 16 and name HN ) (resid 16 and name HD2 ) 5.25 3.45 0.0 assign (resid 16 and name HN ) (resid 16 and name HE1 ) 5.50 3.70 0.0 assign (resid 16 and name HN ) (resid 16 and name HB# ) 3.00 1.20 0.0 assign (resid 16 and name HA ) (resid 17 and name HN ) 3.50 1.70 0.0 assign (resid 16 and name HB1 ) (resid 17 and name HN ) 4.50 2.70 0.0 assign (resid 16 and name HB2 ) (resid 17 and name HN ) 4.50 2.70 0.0 assign (resid 16 and name HN ) (resid 17 and name HN ) 2.90 1.10 0.0 assign (resid 16 and name HB# ) (resid 17 and name HN ) 4.00 2.20 0.0 assign (resid 17 and name HA ) (resid 18 and name HN ) 2.90 1.10 0.0 assign (resid 17 and name HN ) (resid 18 and name HN ) 5.00 3.20 0.0 assign (resid 17 and name HA ) (resid 18 and name HE ) 3.25 1.45 0.0 assign (resid 17 and name HB# ) (resid 19 and name HN ) 5.50 3.70 0.0 assign (resid 17 and name HB# ) (resid 20 and name HN ) 5.50 3.70 0.0 assign (resid 18 and name HN ) (resid 18 and name HG# ) 6.25 4.45 0.0 assign (resid 18 and name HA ) (resid 18 and name HD# ) 6.25 4.45 0.0 assign (resid 18 and name HN ) (resid 19 and name HN ) 3.50 1.70 0.0 assign (resid 19 and name HN ) (resid 19 and name HB1 ) 3.25 1.45 0.0 assign (resid 19 and name HN ) (resid 19 and name HB2 ) 3.50 1.70 0.0 assign (resid 19 and name HN ) (resid 19 and name HB# ) 3.00 1.20 0.0 assign (resid 19 and name HA ) (resid 20 and name HN ) 3.50 1.70 0.0 assign (resid 19 and name HB1 ) (resid 20 and name HN ) 4.50 2.70 0.0 assign (resid 19 and name HB2 ) (resid 20 and name HN ) 4.50 2.70 0.0 assign (resid 19 and name HN ) (resid 20 and name HN ) 3.25 1.45 0.0 assign (resid 19 and name HB# ) (resid 20 and name HN ) 4.00 2.20 0.0 assign (resid 20 and name HN ) (resid 20 and name HB1 ) 3.50 1.70 0.0 assign (resid 20 and name HN ) (resid 20 and name HB2 ) 3.50 1.70 0.0 assign (resid 20 and name HN ) (resid 20 and name HB# ) 3.00 1.20 0.0 restraints dihedral reset !Phi angles assign (resid 1 and name C ) (resid 2 and name N ) (resid 2 and name CA ) (resid 2 and name C ) 1.0 -90 90 2 assign (resid 2 and name C ) (resid 3 and name N ) (resid 3 and name CA ) (resid 3 and name C ) 1.0 -60 40 2 assign (resid 3 and name C ) (resid 4 and name N ) (resid 4 and name CA ) (resid 4 and name C ) 1.0 -90 90 2 assign (resid 4 and name C ) (resid 5 and name N ) (resid 5 and name CA ) (resid 5 and name C ) 1.0 -120 40 2 assign (resid 7 and name C ) (resid 8 and name N ) (resid 8 and name CA ) (resid 8 and name C ) 1.0 -130 25 2 assign (resid 8 and name C ) (resid 9 and name N ) (resid 9 and name CA ) (resid 9 and name C ) 1.0 -90 90 2 assign (resid 9 and name C ) (resid 10 and name N ) (resid 10 and name CA ) (resid 10 and name C ) 1.0 -90 90 2 assign (resid 10 and name C ) (resid 11 and name N ) (resid 11 and name CA ) (resid 11 and name C ) 1.0 -60 20 2 assign (resid 11 and name C ) (resid 12 and name N ) (resid 12 and name CA ) (resid 12 and name C ) 1.0 -75 20 2 assign (resid 12 and name C ) (resid 13 and name N ) (resid 13 and name CA ) (resid 13 and name C ) 1.0 -90 90 2 assign (resid 13 and name C ) (resid 14 and name N ) (resid 14 and name CA ) (resid 14 and name C ) 1.0 -60 20 2 assign (resid 14 and name C ) (resid 15 and name N ) (resid 15 and name CA ) (resid 15 and name C ) 1.0 -65 20 2 assign (resid 15 and name C ) (resid 16 and name N ) (resid 16 and name CA ) (resid 16 and name C ) 1.0 -120 40 2 assign (resid 16 and name C ) (resid 17 and name N ) (resid 17 and name CA ) (resid 17 and name C ) 1.0 -90 30 2 assign (resid 17 and name C ) (resid 18 and name N ) (resid 18 and name CA ) (resid 18 and name C ) 1.0 -60 40 2 assign (resid 18 and name C ) (resid 19 and name N ) (resid 19 and name CA ) (resid 19 and name C ) 1.0 -60 30 2 assign (resid 19 and name C ) (resid 20 and name N ) (resid 20 and name CA ) (resid 20 and name C ) 1.0 -60 40 2 !Psi angles assign (resid 11 and name N ) (resid 11 and name CA) (resid 11 and name C ) (resid 12 and name N ) 1.0 -40 10 2 assign (resid 12 and name N ) (resid 12 and name CA) (resid 12 and name C ) (resid 13 and name N ) 1.0 -30 20 2 assign (resid 14 and name N ) (resid 14 and name CA) (resid 14 and name C ) (resid 15 and name N ) 1.0 -40 20 2 assign (resid 15 and name N ) (resid 15 and name CA) (resid 15 and name C ) (resid 16 and name N ) 1.0 -30 30 2 assign (resid 17 and name N ) (resid 17 and name CA) (resid 17 and name C ) (resid 18 and name N ) 1.0 125 20 2 end Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 PCA 1 1HT PCA 1 4.592 6.007 8.166 2 H2 PCA 1 2HT PCA 1 3.364 7.180 8.032 3 HA PCA 1 HA PCA 1 3.319 4.498 7.083 4 HB2 PCA 1 1HB PCA 1 2.162 3.422 8.722 5 HB3 PCA 1 2HB PCA 1 0.869 4.628 8.613 6 HG2 PCA 1 1HG PCA 1 2.871 4.325 10.657 7 HG3 PCA 1 2HG PCA 1 1.567 5.529 10.574 8 H ASN 2 H ASN 2 3.150 6.062 5.286 9 HA ASN 2 HA ASN 2 0.351 7.077 4.890 10 HB2 ASN 2 2HB ASN 2 2.961 8.350 4.021 11 HB3 ASN 2 1HB ASN 2 1.357 9.058 3.880 12 HD21 ASN 2 1HD2 ASN 2 0.726 10.385 5.598 13 HD22 ASN 2 2HD2 ASN 2 1.459 10.384 7.130 14 H CYS 3 H CYS 3 0.749 4.627 3.899 15 HA CYS 3 HA CYS 3 2.043 4.163 1.444 16 HB2 CYS 3 2HB CYS 3 0.979 2.402 2.706 17 HB3 CYS 3 1HB CYS 3 -0.601 3.162 2.533 18 H CYS 4 H CYS 4 -1.128 5.703 1.953 19 HA CYS 4 HA CYS 4 -1.613 5.998 -0.942 20 HB2 CYS 4 2HB CYS 4 -2.981 6.807 1.612 21 HB3 CYS 4 1HB CYS 4 -3.565 7.366 0.043 22 H ASN 5 H ASN 5 0.264 7.720 1.288 23 HA ASN 5 HA ASN 5 -0.198 10.372 0.038 24 HB2 ASN 5 2HB ASN 5 0.124 9.849 2.557 25 HB3 ASN 5 1HB ASN 5 1.822 9.612 2.152 26 HD21 ASN 5 1HD2 ASN 5 -0.640 12.079 1.190 27 HD22 ASN 5 2HD2 ASN 5 0.349 13.405 1.565 28 H GLY 6 H GLY 6 1.156 7.871 -1.188 29 HA2 GLY 6 2HA GLY 6 2.671 8.439 -3.183 30 HA3 GLY 6 1HA GLY 6 3.735 9.145 -1.974 31 H GLY 7 H GLY 7 1.961 6.130 -1.393 32 HA2 GLY 7 2HA GLY 7 4.538 4.626 -1.710 33 HA3 GLY 7 1HA GLY 7 3.559 4.449 -0.262 34 H CYS 8 H CYS 8 2.533 4.611 -3.666 35 HA CYS 8 HA CYS 8 1.084 2.030 -3.238 36 HB2 CYS 8 2HB CYS 8 0.232 4.436 -4.138 37 HB3 CYS 8 1HB CYS 8 0.597 3.652 -5.668 38 H SER 9 H SER 9 4.024 2.815 -4.330 39 HA SER 9 HA SER 9 4.135 1.571 -6.965 40 HB2 SER 9 2HB SER 9 5.737 3.162 -5.404 41 HB3 SER 9 1HB SER 9 6.544 1.605 -5.270 42 HG SER 9 HG SER 9 7.067 3.080 -7.142 43 H SER 10 H SER 10 4.244 0.404 -3.667 44 HA SER 10 HA SER 10 5.340 -2.227 -4.421 45 HB2 SER 10 2HB SER 10 4.567 -2.411 -1.837 46 HB3 SER 10 1HB SER 10 6.110 -1.756 -2.343 47 HG SER 10 HG SER 10 5.196 -0.225 -1.027 48 H LYS 11 H LYS 11 4.085 -3.896 -4.983 49 HA LYS 11 HA LYS 11 1.285 -3.801 -5.395 50 HB2 LYS 11 2HB LYS 11 2.921 -5.372 -6.406 51 HB3 LYS 11 1HB LYS 11 3.070 -6.198 -4.853 52 HG2 LYS 11 2HG LYS 11 0.933 -7.092 -4.959 53 HG3 LYS 11 1HG LYS 11 0.338 -5.825 -6.036 54 HD2 LYS 11 2HD LYS 11 1.425 -6.766 -7.923 55 HD3 LYS 11 1HD LYS 11 2.444 -7.802 -6.921 56 HE2 LYS 11 2HE LYS 11 -0.144 -8.550 -6.177 57 HE3 LYS 11 1HE LYS 11 -0.265 -8.298 -7.933 58 HZ1 LYS 11 3HZ LYS 11 0.620 -10.558 -7.046 59 HZ2 LYS 11 1HZ LYS 11 2.068 -9.715 -6.805 60 HZ3 LYS 11 2HZ LYS 11 1.403 -9.828 -8.364 61 H TRP 12 H TRP 12 3.086 -5.075 -2.579 62 HA TRP 12 HA TRP 12 0.984 -6.277 -1.138 63 HB2 TRP 12 2HB TRP 12 3.378 -6.382 -0.593 64 HB3 TRP 12 1HB TRP 12 3.355 -4.679 -0.128 65 HD1 TRP 12 HD TRP 12 2.699 -4.152 2.304 66 HE1 TRP 12 1HE TRP 12 1.820 -5.512 4.297 67 HE3 TRP 12 3HE TRP 12 1.718 -8.608 -0.029 68 HZ2 TRP 12 2HZ TRP 12 0.807 -8.122 4.829 69 HZ3 TRP 12 3HZ TRP 12 0.780 -10.511 1.260 70 HH2 TRP 12 HH TRP 12 0.327 -10.272 3.684 71 H CYS 13 H CYS 13 1.920 -2.819 -1.157 72 HA CYS 13 HA CYS 13 0.259 -1.828 0.880 73 HB2 CYS 13 2HB CYS 13 1.721 -0.815 -1.333 74 HB3 CYS 13 1HB CYS 13 0.130 -0.056 -1.377 75 H ARG 14 H ARG 14 -0.712 -2.567 -2.471 76 HA ARG 14 HA ARG 14 -3.493 -1.746 -1.981 77 HB2 ARG 14 2HB ARG 14 -1.879 -1.943 -4.177 78 HB3 ARG 14 1HB ARG 14 -2.789 -3.452 -4.306 79 HG2 ARG 14 2HG ARG 14 -4.420 -1.083 -3.621 80 HG3 ARG 14 1HG ARG 14 -3.700 -1.035 -5.231 81 HD2 ARG 14 2HD ARG 14 -5.656 -2.203 -5.718 82 HD3 ARG 14 1HD ARG 14 -4.618 -3.572 -5.265 83 HE ARG 14 HE ARG 14 -5.546 -3.274 -2.898 84 HH11 ARG 14 1HH1 ARG 14 -6.968 -0.771 -4.199 85 HH12 ARG 14 2HH1 ARG 14 -8.611 -1.318 -4.065 86 HH21 ARG 14 1HH2 ARG 14 -7.693 -4.568 -3.350 87 HH22 ARG 14 2HH2 ARG 14 -9.019 -3.475 -3.580 88 H ASP 15 H ASP 15 -1.658 -4.671 -1.644 89 HA ASP 15 HA ASP 15 -3.702 -6.646 -1.940 90 HB2 ASP 15 2HB ASP 15 -0.969 -6.444 -1.447 91 HB3 ASP 15 1HB ASP 15 -1.590 -7.111 0.059 92 H HIS 16 H HIS 16 -2.259 -5.388 1.057 93 HA HIS 16 HA HIS 16 -4.578 -6.331 2.632 94 HB2 HIS 16 2HB HIS 16 -3.024 -5.903 4.529 95 HB3 HIS 16 1HB HIS 16 -2.200 -6.799 3.260 96 HD1 HIS 16 1HD HIS 16 -2.473 -3.244 4.601 97 HD2 HIS 16 2HD HIS 16 -0.111 -5.520 2.031 98 HE1 HIS 16 1HE HIS 16 -0.536 -1.786 3.873 99 H ALA 17 H ALA 17 -3.020 -3.277 1.700 100 HA ALA 17 HA ALA 17 -4.880 -1.718 3.409 101 HB1 ALA 17 3HB ALA 17 -2.238 -1.458 2.408 102 HB2 ALA 17 1HB ALA 17 -3.120 -0.292 3.393 103 HB3 ALA 17 2HB ALA 17 -3.170 -0.183 1.633 104 H ARG 18 H ARG 18 -6.908 -1.705 2.475 105 HA ARG 18 HA ARG 18 -7.468 -1.571 -0.352 106 HB2 ARG 18 2HB ARG 18 -9.783 -0.997 0.516 107 HB3 ARG 18 1HB ARG 18 -9.076 -2.456 1.220 108 HG2 ARG 18 2HG ARG 18 -8.203 -0.371 2.882 109 HG3 ARG 18 1HG ARG 18 -9.894 0.009 2.530 110 HD2 ARG 18 2HD ARG 18 -10.503 -1.541 4.064 111 HD3 ARG 18 1HD ARG 18 -9.813 -2.785 3.000 112 HE ARG 18 HE ARG 18 -7.792 -1.369 4.594 113 HH11 ARG 18 1HH2 ARG 18 -9.853 -2.635 6.414 114 HH12 ARG 18 2HH2 ARG 18 -9.123 -4.179 6.714 115 HH21 ARG 18 1HH1 ARG 18 -6.878 -3.897 4.106 116 HH22 ARG 18 2HH1 ARG 18 -7.451 -4.886 5.419 117 H CYS 19 H CYS 19 -6.362 0.850 1.805 118 HA CYS 19 HA CYS 19 -7.659 3.206 0.934 119 HB2 CYS 19 2HB CYS 19 -6.161 3.108 2.853 120 HB3 CYS 19 1HB CYS 19 -4.802 2.673 1.814 121 H CYS 20 H CYS 20 -4.906 1.492 -0.530 122 HA CYS 20 HA CYS 20 -4.586 3.513 -2.659 123 HB2 CYS 20 2HB CYS 20 -3.057 1.422 -1.451 124 HB3 CYS 20 1HB CYS 20 -3.189 1.064 -3.171 125 HN1 NH2 21 H2 NH2 21 -7.298 1.798 -4.392 126 HN2 NH2 21 H1 NH2 21 -7.072 3.000 -3.216 Start of MODEL 2 1 H1 PCA 1 1HT PCA 1 5.239 8.075 7.925 2 H2 PCA 1 2HT PCA 1 4.789 6.489 7.505 3 HA PCA 1 HA PCA 1 3.781 8.908 6.428 4 HB2 PCA 1 1HB PCA 1 4.999 9.136 4.512 5 HB3 PCA 1 2HB PCA 1 4.563 7.485 4.044 6 HG2 PCA 1 1HG PCA 1 7.090 8.447 5.025 7 HG3 PCA 1 2HG PCA 1 6.653 6.797 4.534 8 H ASN 2 H ASN 2 2.029 8.247 4.742 9 HA ASN 2 HA ASN 2 0.748 5.714 5.670 10 HB2 ASN 2 2HB ASN 2 -0.083 8.372 5.237 11 HB3 ASN 2 1HB ASN 2 -0.827 7.444 3.936 12 HD21 ASN 2 1HD2 ASN 2 -0.658 7.789 7.456 13 HD22 ASN 2 2HD2 ASN 2 -2.021 6.836 7.782 14 H CYS 3 H CYS 3 0.078 4.108 4.163 15 HA CYS 3 HA CYS 3 1.612 3.585 1.849 16 HB2 CYS 3 2HB CYS 3 -0.294 2.295 3.298 17 HB3 CYS 3 1HB CYS 3 -1.211 2.660 1.838 18 H CYS 4 H CYS 4 -1.440 5.394 2.087 19 HA CYS 4 HA CYS 4 -1.597 5.739 -0.847 20 HB2 CYS 4 2HB CYS 4 -3.189 6.640 1.562 21 HB3 CYS 4 1HB CYS 4 -3.569 7.211 -0.058 22 H ASN 5 H ASN 5 0.084 7.270 1.649 23 HA ASN 5 HA ASN 5 0.046 9.940 0.316 24 HB2 ASN 5 2HB ASN 5 -0.269 9.338 2.892 25 HB3 ASN 5 1HB ASN 5 1.491 9.313 2.871 26 HD21 ASN 5 1HD2 ASN 5 -0.765 11.509 1.086 27 HD22 ASN 5 2HD2 ASN 5 -0.126 12.921 1.773 28 H GLY 6 H GLY 6 1.476 7.403 -0.554 29 HA2 GLY 6 2HA GLY 6 3.536 7.988 -2.026 30 HA3 GLY 6 1HA GLY 6 4.296 8.347 -0.483 31 H GLY 7 H GLY 7 2.045 5.616 -0.773 32 HA2 GLY 7 2HA GLY 7 4.415 3.776 -0.783 33 HA3 GLY 7 1HA GLY 7 3.166 3.601 0.443 34 H CYS 8 H CYS 8 2.409 4.449 -2.895 35 HA CYS 8 HA CYS 8 0.905 1.869 -3.119 36 HB2 CYS 8 2HB CYS 8 0.138 4.455 -3.442 37 HB3 CYS 8 1HB CYS 8 0.546 4.032 -5.106 38 H SER 9 H SER 9 3.868 2.962 -4.050 39 HA SER 9 HA SER 9 3.948 2.231 -6.860 40 HB2 SER 9 2HB SER 9 5.556 3.512 -4.993 41 HB3 SER 9 1HB SER 9 6.422 2.014 -5.305 42 HG SER 9 HG SER 9 7.036 3.522 -6.846 43 H SER 10 H SER 10 4.093 0.457 -3.857 44 HA SER 10 HA SER 10 5.250 -1.950 -5.175 45 HB2 SER 10 2HB SER 10 6.105 -1.250 -2.993 46 HB3 SER 10 1HB SER 10 4.481 -1.333 -2.311 47 HG SER 10 HG SER 10 6.277 -3.289 -2.623 48 H LYS 11 H LYS 11 4.184 -4.037 -4.735 49 HA LYS 11 HA LYS 11 1.325 -3.941 -5.415 50 HB2 LYS 11 2HB LYS 11 3.033 -5.531 -6.369 51 HB3 LYS 11 1HB LYS 11 3.141 -6.297 -4.785 52 HG2 LYS 11 2HG LYS 11 1.016 -7.218 -4.929 53 HG3 LYS 11 1HG LYS 11 0.440 -5.982 -6.053 54 HD2 LYS 11 2HD LYS 11 1.672 -6.937 -7.877 55 HD3 LYS 11 1HD LYS 11 2.574 -7.999 -6.793 56 HE2 LYS 11 2HE LYS 11 0.549 -9.250 -6.247 57 HE3 LYS 11 1HE LYS 11 -0.432 -8.144 -7.232 58 HZ1 LYS 11 3HZ LYS 11 0.975 -8.710 -9.153 59 HZ2 LYS 11 1HZ LYS 11 0.174 -10.073 -8.535 60 HZ3 LYS 11 2HZ LYS 11 1.819 -9.837 -8.199 61 H TRP 12 H TRP 12 3.253 -4.757 -2.535 62 HA TRP 12 HA TRP 12 1.298 -6.095 -0.985 63 HB2 TRP 12 2HB TRP 12 3.686 -5.828 -0.415 64 HB3 TRP 12 1HB TRP 12 3.414 -4.117 -0.088 65 HD1 TRP 12 HD TRP 12 2.752 -3.510 2.292 66 HE1 TRP 12 1HE TRP 12 1.913 -4.811 4.351 67 HE3 TRP 12 3HE TRP 12 2.067 -8.134 0.220 68 HZ2 TRP 12 2HZ TRP 12 1.024 -7.431 5.032 69 HZ3 TRP 12 3HZ TRP 12 1.196 -10.010 1.595 70 HH2 TRP 12 HH TRP 12 0.670 -9.662 4.002 71 H CYS 13 H CYS 13 1.748 -2.572 -1.384 72 HA CYS 13 HA CYS 13 -0.055 -1.654 0.585 73 HB2 CYS 13 2HB CYS 13 1.455 -0.351 -1.057 74 HB3 CYS 13 1HB CYS 13 0.111 -0.466 -2.194 75 H ARG 14 H ARG 14 -0.777 -2.729 -2.732 76 HA ARG 14 HA ARG 14 -3.651 -2.329 -2.482 77 HB2 ARG 14 2HB ARG 14 -2.491 -2.325 -4.636 78 HB3 ARG 14 1HB ARG 14 -1.888 -3.954 -4.352 79 HG2 ARG 14 2HG ARG 14 -3.866 -3.883 -5.901 80 HG3 ARG 14 1HG ARG 14 -4.132 -4.872 -4.467 81 HD2 ARG 14 2HD ARG 14 -6.110 -3.478 -4.851 82 HD3 ARG 14 1HD ARG 14 -5.278 -2.897 -3.393 83 HE ARG 14 HE ARG 14 -4.618 -0.936 -4.585 84 HH11 ARG 14 1HH2 ARG 14 -7.142 -1.085 -6.026 85 HH12 ARG 14 2HH2 ARG 14 -6.647 -1.049 -7.678 86 HH21 ARG 14 1HH1 ARG 14 -3.399 -1.881 -6.967 87 HH22 ARG 14 2HH1 ARG 14 -4.535 -1.505 -8.212 88 H ASP 15 H ASP 15 -1.425 -4.924 -1.674 89 HA ASP 15 HA ASP 15 -3.187 -7.158 -1.528 90 HB2 ASP 15 2HB ASP 15 -0.515 -6.532 -1.139 91 HB3 ASP 15 1HB ASP 15 -1.043 -6.917 0.491 92 H HIS 16 H HIS 16 -2.043 -5.018 1.094 93 HA HIS 16 HA HIS 16 -4.292 -5.955 2.813 94 HB2 HIS 16 2HB HIS 16 -2.814 -5.386 4.629 95 HB3 HIS 16 1HB HIS 16 -1.902 -6.304 3.439 96 HD1 HIS 16 1HD HIS 16 -0.478 -4.428 5.425 97 HD2 HIS 16 2HD HIS 16 -1.597 -3.308 1.583 98 HE1 HIS 16 1HE HIS 16 1.093 -2.579 4.708 99 H ALA 17 H ALA 17 -3.255 -3.080 1.177 100 HA ALA 17 HA ALA 17 -4.882 -1.350 2.983 101 HB1 ALA 17 3HB ALA 17 -3.387 0.297 2.445 102 HB2 ALA 17 1HB ALA 17 -3.268 -0.224 0.763 103 HB3 ALA 17 2HB ALA 17 -2.364 -1.074 2.015 104 H ARG 18 H ARG 18 -6.936 -1.033 2.336 105 HA ARG 18 HA ARG 18 -7.813 -1.502 -0.438 106 HB2 ARG 18 2HB ARG 18 -9.330 -0.387 1.951 107 HB3 ARG 18 1HB ARG 18 -10.021 -1.130 0.508 108 HG2 ARG 18 2HG ARG 18 -8.266 -2.521 2.558 109 HG3 ARG 18 1HG ARG 18 -9.999 -2.743 2.353 110 HD2 ARG 18 2HD ARG 18 -9.516 -4.420 0.900 111 HD3 ARG 18 1HD ARG 18 -8.887 -3.187 -0.217 112 HE ARG 18 HE ARG 18 -6.689 -3.416 1.118 113 HH11 ARG 18 1HH1 ARG 18 -7.109 -5.628 -0.799 114 HH12 ARG 18 2HH1 ARG 18 -6.782 -7.011 0.186 115 HH21 ARG 18 1HH2 ARG 18 -7.115 -5.271 3.139 116 HH22 ARG 18 2HH2 ARG 18 -6.803 -6.810 2.419 117 H CYS 19 H CYS 19 -7.057 1.294 1.569 118 HA CYS 19 HA CYS 19 -8.370 3.402 0.223 119 HB2 CYS 19 2HB CYS 19 -7.216 3.908 2.214 120 HB3 CYS 19 1HB CYS 19 -5.748 3.093 1.677 121 H CYS 20 H CYS 20 -5.431 1.656 -0.727 122 HA CYS 20 HA CYS 20 -5.005 3.454 -3.062 123 HB2 CYS 20 2HB CYS 20 -3.439 1.765 -1.353 124 HB3 CYS 20 1HB CYS 20 -3.265 1.177 -3.003 125 HN1 NH2 21 H2 NH2 21 -7.306 0.859 -4.522 126 HN2 NH2 21 H1 NH2 21 -7.474 2.052 -3.330 Start of MODEL 3 1 H1 PCA 1 1HT PCA 1 1.347 6.258 9.161 2 H2 PCA 1 2HT PCA 1 0.487 7.276 8.100 3 HA PCA 1 HA PCA 1 1.831 4.794 7.523 4 HB2 PCA 1 1HB PCA 1 0.050 3.435 7.147 5 HB3 PCA 1 2HB PCA 1 -0.729 4.669 6.142 6 HG2 PCA 1 1HG PCA 1 -1.336 3.926 8.859 7 HG3 PCA 1 2HG PCA 1 -2.146 5.133 7.836 8 H ASN 2 H ASN 2 2.678 4.991 5.419 9 HA ASN 2 HA ASN 2 1.898 7.480 3.917 10 HB2 ASN 2 2HB ASN 2 4.214 7.080 5.081 11 HB3 ASN 2 1HB ASN 2 4.541 6.068 3.675 12 HD21 ASN 2 1HD2 ASN 2 4.915 7.123 1.653 13 HD22 ASN 2 2HD2 ASN 2 4.940 8.811 1.485 14 H CYS 3 H CYS 3 0.598 4.840 3.500 15 HA CYS 3 HA CYS 3 1.733 3.598 1.108 16 HB2 CYS 3 2HB CYS 3 -0.173 2.960 3.032 17 HB3 CYS 3 1HB CYS 3 -1.133 3.204 1.572 18 H CYS 4 H CYS 4 -1.133 5.667 1.644 19 HA CYS 4 HA CYS 4 -1.403 6.096 -1.263 20 HB2 CYS 4 2HB CYS 4 -2.915 6.928 1.221 21 HB3 CYS 4 1HB CYS 4 -3.343 7.544 -0.375 22 H ASN 5 H ASN 5 0.310 7.600 1.290 23 HA ASN 5 HA ASN 5 0.268 10.279 -0.017 24 HB2 ASN 5 2HB ASN 5 0.471 9.262 2.641 25 HB3 ASN 5 1HB ASN 5 2.004 10.055 2.285 26 HD21 ASN 5 1HD2 ASN 5 -1.420 10.587 2.816 27 HD22 ASN 5 2HD2 ASN 5 -1.361 12.282 2.741 28 H GLY 6 H GLY 6 1.619 7.691 -0.974 29 HA2 GLY 6 2HA GLY 6 3.568 8.115 -2.600 30 HA3 GLY 6 1HA GLY 6 4.427 8.675 -1.169 31 H GLY 7 H GLY 7 2.232 5.855 -1.185 32 HA2 GLY 7 2HA GLY 7 4.655 4.088 -0.984 33 HA3 GLY 7 1HA GLY 7 3.404 3.993 0.251 34 H CYS 8 H CYS 8 2.607 4.514 -3.129 35 HA CYS 8 HA CYS 8 1.285 1.826 -3.158 36 HB2 CYS 8 2HB CYS 8 0.302 4.311 -3.646 37 HB3 CYS 8 1HB CYS 8 0.764 3.843 -5.276 38 H SER 9 H SER 9 4.176 2.975 -4.083 39 HA SER 9 HA SER 9 4.477 2.344 -6.866 40 HB2 SER 9 2HB SER 9 5.993 3.323 -4.794 41 HB3 SER 9 1HB SER 9 6.710 1.735 -5.020 42 HG SER 9 HG SER 9 6.180 3.331 -7.286 43 H SER 10 H SER 10 4.363 0.277 -3.995 44 HA SER 10 HA SER 10 5.067 -2.113 -5.656 45 HB2 SER 10 2HB SER 10 6.247 -1.555 -3.479 46 HB3 SER 10 1HB SER 10 4.722 -1.900 -2.661 47 HG SER 10 HG SER 10 6.495 -3.650 -3.170 48 H LYS 11 H LYS 11 3.754 -4.052 -5.277 49 HA LYS 11 HA LYS 11 0.897 -3.516 -5.526 50 HB2 LYS 11 2HB LYS 11 0.789 -5.874 -6.016 51 HB3 LYS 11 1HB LYS 11 2.295 -5.285 -6.714 52 HG2 LYS 11 2HG LYS 11 3.499 -6.066 -4.656 53 HG3 LYS 11 1HG LYS 11 1.985 -6.767 -4.079 54 HD2 LYS 11 2HD LYS 11 1.906 -8.037 -6.313 55 HD3 LYS 11 1HD LYS 11 3.584 -7.540 -6.531 56 HE2 LYS 11 2HE LYS 11 4.331 -8.803 -4.681 57 HE3 LYS 11 1HE LYS 11 2.691 -8.920 -3.992 58 HZ1 LYS 11 3HZ LYS 11 3.475 -10.055 -6.633 59 HZ2 LYS 11 1HZ LYS 11 1.988 -10.249 -5.839 60 HZ3 LYS 11 2HZ LYS 11 3.390 -10.960 -5.200 61 H TRP 12 H TRP 12 2.983 -4.620 -2.882 62 HA TRP 12 HA TRP 12 1.105 -5.846 -1.185 63 HB2 TRP 12 2HB TRP 12 3.560 -5.683 -0.879 64 HB3 TRP 12 1HB TRP 12 3.375 -3.989 -0.424 65 HD1 TRP 12 HD TRP 12 2.865 -3.500 2.031 66 HE1 TRP 12 1HE TRP 12 2.270 -4.930 4.097 67 HE3 TRP 12 3HE TRP 12 2.126 -8.041 -0.200 68 HZ2 TRP 12 2HZ TRP 12 1.542 -7.615 4.719 69 HZ3 TRP 12 3HZ TRP 12 1.487 -10.009 1.154 70 HH2 TRP 12 HH TRP 12 1.187 -9.804 3.611 71 H CYS 13 H CYS 13 1.636 -2.350 -1.624 72 HA CYS 13 HA CYS 13 0.181 -1.322 0.554 73 HB2 CYS 13 2HB CYS 13 1.475 -0.053 -1.210 74 HB3 CYS 13 1HB CYS 13 0.103 -0.273 -2.292 75 H ARG 14 H ARG 14 -1.086 -2.529 -2.537 76 HA ARG 14 HA ARG 14 -3.876 -1.945 -1.821 77 HB2 ARG 14 2HB ARG 14 -2.708 -2.027 -4.152 78 HB3 ARG 14 1HB ARG 14 -2.877 -3.777 -4.024 79 HG2 ARG 14 2HG ARG 14 -5.302 -2.140 -3.430 80 HG3 ARG 14 1HG ARG 14 -4.788 -2.214 -5.113 81 HD2 ARG 14 2HD ARG 14 -5.876 -4.199 -5.235 82 HD3 ARG 14 1HD ARG 14 -4.595 -4.871 -4.201 83 HE ARG 14 HE ARG 14 -6.027 -3.962 -2.237 84 HH11 ARG 14 1HH2 ARG 14 -8.038 -3.107 -4.475 85 HH12 ARG 14 2HH2 ARG 14 -9.259 -4.304 -4.229 86 HH21 ARG 14 1HH1 ARG 14 -7.257 -6.248 -2.208 87 HH22 ARG 14 2HH1 ARG 14 -8.816 -6.087 -2.940 88 H ASP 15 H ASP 15 -1.676 -4.696 -1.652 89 HA ASP 15 HA ASP 15 -3.404 -6.883 -1.409 90 HB2 ASP 15 2HB ASP 15 -0.729 -6.383 -1.317 91 HB3 ASP 15 1HB ASP 15 -1.032 -6.741 0.380 92 H HIS 16 H HIS 16 -1.952 -5.114 1.301 93 HA HIS 16 HA HIS 16 -4.037 -6.179 3.149 94 HB2 HIS 16 2HB HIS 16 -2.348 -5.727 4.833 95 HB3 HIS 16 1HB HIS 16 -1.570 -6.506 3.455 96 HD1 HIS 16 1HD HIS 16 0.065 -4.749 5.391 97 HD2 HIS 16 2HD HIS 16 -1.582 -3.352 1.839 98 HE1 HIS 16 1HE HIS 16 1.476 -2.786 4.645 99 H ALA 17 H ALA 17 -3.346 -3.236 1.523 100 HA ALA 17 HA ALA 17 -4.802 -1.687 3.645 101 HB1 ALA 17 3HB ALA 17 -3.306 -0.000 3.274 102 HB2 ALA 17 1HB ALA 17 -3.283 -0.275 1.530 103 HB3 ALA 17 2HB ALA 17 -2.321 -1.295 2.597 104 H ARG 18 H ARG 18 -6.854 -1.133 3.130 105 HA ARG 18 HA ARG 18 -7.885 -1.373 0.391 106 HB2 ARG 18 2HB ARG 18 -10.002 -0.845 1.495 107 HB3 ARG 18 1HB ARG 18 -9.107 -2.016 2.464 108 HG2 ARG 18 2HG ARG 18 -8.200 0.447 3.421 109 HG3 ARG 18 1HG ARG 18 -9.920 0.722 3.136 110 HD2 ARG 18 2HD ARG 18 -10.449 -0.479 4.983 111 HD3 ARG 18 1HD ARG 18 -9.542 -1.875 4.367 112 HE ARG 18 HE ARG 18 -7.462 -0.590 5.239 113 HH11 ARG 18 1HH1 ARG 18 -8.779 -2.080 7.337 114 HH12 ARG 18 2HH1 ARG 18 -9.038 -0.885 8.556 115 HH21 ARG 18 1HH2 ARG 18 -8.514 1.744 6.435 116 HH22 ARG 18 2HH2 ARG 18 -8.890 1.269 8.051 117 H CYS 19 H CYS 19 -5.921 0.953 1.377 118 HA CYS 19 HA CYS 19 -7.543 3.342 0.688 119 HB2 CYS 19 2HB CYS 19 -5.938 3.404 2.562 120 HB3 CYS 19 1HB CYS 19 -4.633 2.949 1.469 121 H CYS 20 H CYS 20 -4.959 1.369 -0.733 122 HA CYS 20 HA CYS 20 -4.769 3.192 -3.085 123 HB2 CYS 20 2HB CYS 20 -3.121 1.214 -1.719 124 HB3 CYS 20 1HB CYS 20 -3.150 0.922 -3.459 125 HN1 NH2 21 H2 NH2 21 -7.351 1.131 -4.578 126 HN2 NH2 21 H1 NH2 21 -7.154 2.528 -3.632 Start of MODEL 4 1 H1 PCA 1 1HT PCA 1 -0.558 5.104 9.449 2 H2 PCA 1 2HT PCA 1 -1.398 5.804 8.144 3 HA PCA 1 HA PCA 1 1.227 4.763 8.131 4 HB2 PCA 1 1HB PCA 1 0.920 2.630 7.399 5 HB3 PCA 1 2HB PCA 1 0.077 3.254 5.972 6 HG2 PCA 1 1HG PCA 1 -1.039 1.903 8.242 7 HG3 PCA 1 2HG PCA 1 -1.898 2.558 6.831 8 H ASN 2 H ASN 2 2.185 5.179 5.888 9 HA ASN 2 HA ASN 2 0.619 7.340 4.511 10 HB2 ASN 2 2HB ASN 2 3.405 7.040 5.464 11 HB3 ASN 2 1HB ASN 2 3.249 7.771 3.867 12 HD21 ASN 2 1HD2 ASN 2 3.528 9.977 4.316 13 HD22 ASN 2 2HD2 ASN 2 2.595 10.836 5.440 14 H CYS 3 H CYS 3 0.704 4.354 3.878 15 HA CYS 3 HA CYS 3 2.252 3.792 1.552 16 HB2 CYS 3 2HB CYS 3 0.559 2.423 3.129 17 HB3 CYS 3 1HB CYS 3 -0.525 2.724 1.770 18 H CYS 4 H CYS 4 -0.829 5.503 1.877 19 HA CYS 4 HA CYS 4 -1.174 5.692 -1.063 20 HB2 CYS 4 2HB CYS 4 -2.715 6.252 1.413 21 HB3 CYS 4 1HB CYS 4 -3.090 7.271 0.028 22 H ASN 5 H ASN 5 0.656 7.381 1.175 23 HA ASN 5 HA ASN 5 0.296 10.023 -0.179 24 HB2 ASN 5 2HB ASN 5 1.214 9.022 2.472 25 HB3 ASN 5 1HB ASN 5 2.027 10.461 1.866 26 HD21 ASN 5 1HD2 ASN 5 0.794 11.421 3.846 27 HD22 ASN 5 2HD2 ASN 5 -0.781 11.981 3.561 28 H GLY 6 H GLY 6 1.713 7.574 -1.244 29 HA2 GLY 6 2HA GLY 6 3.542 8.142 -2.959 30 HA3 GLY 6 1HA GLY 6 4.458 8.692 -1.561 31 H GLY 7 H GLY 7 2.409 5.799 -1.453 32 HA2 GLY 7 2HA GLY 7 4.844 4.086 -1.649 33 HA3 GLY 7 1HA GLY 7 3.863 3.987 -0.190 34 H CYS 8 H CYS 8 2.504 4.484 -3.410 35 HA CYS 8 HA CYS 8 1.051 1.884 -3.115 36 HB2 CYS 8 2HB CYS 8 0.101 4.341 -3.483 37 HB3 CYS 8 1HB CYS 8 0.397 3.949 -5.174 38 H SER 9 H SER 9 3.773 2.981 -4.706 39 HA SER 9 HA SER 9 3.389 1.894 -7.360 40 HB2 SER 9 2HB SER 9 5.255 3.380 -5.994 41 HB3 SER 9 1HB SER 9 6.088 1.844 -6.187 42 HG SER 9 HG SER 9 6.454 2.561 -8.145 43 H SER 10 H SER 10 4.130 0.461 -4.254 44 HA SER 10 HA SER 10 5.087 -2.079 -5.419 45 HB2 SER 10 2HB SER 10 5.024 -0.710 -2.837 46 HB3 SER 10 1HB SER 10 4.604 -2.412 -2.700 47 HG SER 10 HG SER 10 6.547 -2.943 -3.684 48 H LYS 11 H LYS 11 3.925 -3.988 -5.335 49 HA LYS 11 HA LYS 11 1.066 -3.873 -5.632 50 HB2 LYS 11 2HB LYS 11 3.081 -6.117 -5.258 51 HB3 LYS 11 1HB LYS 11 1.375 -6.416 -5.594 52 HG2 LYS 11 2HG LYS 11 2.898 -4.519 -7.355 53 HG3 LYS 11 1HG LYS 11 3.101 -6.256 -7.586 54 HD2 LYS 11 2HD LYS 11 0.644 -6.508 -7.818 55 HD3 LYS 11 1HD LYS 11 0.451 -4.769 -7.603 56 HE2 LYS 11 2HE LYS 11 0.584 -4.693 -9.889 57 HE3 LYS 11 1HE LYS 11 2.332 -4.885 -9.627 58 HZ1 LYS 11 3HZ LYS 11 1.786 -7.366 -9.430 59 HZ2 LYS 11 1HZ LYS 11 1.784 -6.692 -10.983 60 HZ3 LYS 11 2HZ LYS 11 0.316 -6.980 -10.184 61 H TRP 12 H TRP 12 3.134 -4.916 -2.905 62 HA TRP 12 HA TRP 12 1.194 -6.054 -1.207 63 HB2 TRP 12 2HB TRP 12 3.617 -6.071 -0.836 64 HB3 TRP 12 1HB TRP 12 3.604 -4.332 -0.551 65 HD1 TRP 12 HD TRP 12 3.287 -3.583 1.857 66 HE1 TRP 12 1HE TRP 12 2.581 -4.725 4.061 67 HE3 TRP 12 3HE TRP 12 1.844 -8.167 0.083 68 HZ2 TRP 12 2HZ TRP 12 1.526 -7.218 4.941 69 HZ3 TRP 12 3HZ TRP 12 0.986 -9.888 1.631 70 HH2 TRP 12 HH TRP 12 0.825 -9.421 4.055 71 H CYS 13 H CYS 13 1.952 -2.596 -1.637 72 HA CYS 13 HA CYS 13 0.519 -1.466 0.489 73 HB2 CYS 13 2HB CYS 13 1.915 -0.318 -1.316 74 HB3 CYS 13 1HB CYS 13 0.478 -0.394 -2.339 75 H ARG 14 H ARG 14 -0.836 -2.423 -2.679 76 HA ARG 14 HA ARG 14 -3.557 -1.655 -2.004 77 HB2 ARG 14 2HB ARG 14 -2.282 -2.111 -4.276 78 HB3 ARG 14 1HB ARG 14 -2.842 -3.764 -4.024 79 HG2 ARG 14 2HG ARG 14 -4.878 -1.640 -3.620 80 HG3 ARG 14 1HG ARG 14 -4.320 -1.858 -5.279 81 HD2 ARG 14 2HD ARG 14 -5.896 -3.529 -5.347 82 HD3 ARG 14 1HD ARG 14 -4.681 -4.477 -4.460 83 HE ARG 14 HE ARG 14 -5.749 -3.452 -2.339 84 HH11 ARG 14 1HH1 ARG 14 -7.659 -2.362 -4.724 85 HH12 ARG 14 2HH1 ARG 14 -9.109 -3.169 -4.224 86 HH21 ARG 14 1HH2 ARG 14 -7.475 -5.193 -1.968 87 HH22 ARG 14 2HH2 ARG 14 -8.999 -4.774 -2.669 88 H ASP 15 H ASP 15 -1.628 -4.521 -1.442 89 HA ASP 15 HA ASP 15 -3.648 -6.490 -1.080 90 HB2 ASP 15 2HB ASP 15 -0.900 -6.250 -1.071 91 HB3 ASP 15 1HB ASP 15 -1.246 -6.605 0.618 92 H HIS 16 H HIS 16 -1.807 -4.781 1.451 93 HA HIS 16 HA HIS 16 -3.858 -5.474 3.475 94 HB2 HIS 16 2HB HIS 16 -2.061 -4.763 5.022 95 HB3 HIS 16 1HB HIS 16 -1.423 -5.872 3.814 96 HD1 HIS 16 1HD HIS 16 -1.537 -2.166 4.583 97 HD2 HIS 16 2HD HIS 16 0.470 -4.827 2.111 98 HE1 HIS 16 1HE HIS 16 0.249 -0.839 3.385 99 H ALA 17 H ALA 17 -2.647 -2.646 1.750 100 HA ALA 17 HA ALA 17 -4.107 -0.792 3.553 101 HB1 ALA 17 3HB ALA 17 -2.505 0.672 2.831 102 HB2 ALA 17 1HB ALA 17 -2.755 0.232 1.141 103 HB3 ALA 17 2HB ALA 17 -1.712 -0.754 2.162 104 H ARG 18 H ARG 18 -6.285 -0.917 3.083 105 HA ARG 18 HA ARG 18 -7.466 -1.352 0.515 106 HB2 ARG 18 2HB ARG 18 -9.508 -0.336 1.717 107 HB3 ARG 18 1HB ARG 18 -8.766 -1.756 2.448 108 HG2 ARG 18 2HG ARG 18 -7.481 0.635 3.450 109 HG3 ARG 18 1HG ARG 18 -9.227 0.755 3.673 110 HD2 ARG 18 2HD ARG 18 -9.319 -1.077 5.091 111 HD3 ARG 18 1HD ARG 18 -7.885 -1.841 4.372 112 HE ARG 18 HE ARG 18 -6.510 -0.491 5.790 113 HH11 ARG 18 1HH1 ARG 18 -8.773 -0.599 7.725 114 HH12 ARG 18 2HH1 ARG 18 -9.009 1.070 8.098 115 HH21 ARG 18 1HH2 ARG 18 -7.218 2.190 5.388 116 HH22 ARG 18 2HH2 ARG 18 -8.127 2.640 6.785 117 H CYS 19 H CYS 19 -6.237 1.623 1.967 118 HA CYS 19 HA CYS 19 -7.702 3.540 0.417 119 HB2 CYS 19 2HB CYS 19 -6.105 5.073 1.232 120 HB3 CYS 19 1HB CYS 19 -6.119 3.806 2.458 121 H CYS 20 H CYS 20 -5.129 1.360 -0.505 122 HA CYS 20 HA CYS 20 -4.537 2.904 -2.986 123 HB2 CYS 20 2HB CYS 20 -3.236 0.858 -1.309 124 HB3 CYS 20 1HB CYS 20 -3.043 0.595 -3.044 125 HN1 NH2 21 H2 NH2 21 -7.218 0.150 -3.742 126 HN2 NH2 21 H1 NH2 21 -7.113 1.117 -2.360 Start of MODEL 5 1 H1 PCA 1 1HT PCA 1 0.612 5.315 9.120 2 H2 PCA 1 2HT PCA 1 -0.723 5.820 8.187 3 HA PCA 1 HA PCA 1 1.594 4.190 7.395 4 HB2 PCA 1 1HB PCA 1 0.405 2.428 6.574 5 HB3 PCA 1 2HB PCA 1 -0.859 3.484 5.916 6 HG2 PCA 1 1HG PCA 1 -0.843 1.996 8.402 7 HG3 PCA 1 2HG PCA 1 -2.160 2.967 7.711 8 H ASN 2 H ASN 2 2.377 4.981 5.419 9 HA ASN 2 HA ASN 2 0.907 7.336 4.288 10 HB2 ASN 2 2HB ASN 2 3.833 6.505 4.286 11 HB3 ASN 2 1HB ASN 2 3.218 7.959 3.502 12 HD21 ASN 2 1HD2 ASN 2 3.946 9.643 4.851 13 HD22 ASN 2 2HD2 ASN 2 3.701 9.700 6.531 14 H CYS 3 H CYS 3 0.475 4.435 3.547 15 HA CYS 3 HA CYS 3 1.661 3.654 1.116 16 HB2 CYS 3 2HB CYS 3 -0.456 2.852 2.764 17 HB3 CYS 3 1HB CYS 3 -1.209 3.131 1.198 18 H CYS 4 H CYS 4 -1.176 5.810 1.526 19 HA CYS 4 HA CYS 4 -1.340 6.216 -1.404 20 HB2 CYS 4 2HB CYS 4 -2.885 7.130 1.030 21 HB3 CYS 4 1HB CYS 4 -3.246 7.749 -0.581 22 H ASN 5 H ASN 5 0.389 7.659 1.144 23 HA ASN 5 HA ASN 5 0.505 10.332 -0.175 24 HB2 ASN 5 2HB ASN 5 0.691 9.261 2.526 25 HB3 ASN 5 1HB ASN 5 2.115 10.228 2.150 26 HD21 ASN 5 1HD2 ASN 5 -1.110 10.459 3.206 27 HD22 ASN 5 2HD2 ASN 5 -1.341 12.111 2.896 28 H GLY 6 H GLY 6 1.773 7.690 -1.071 29 HA2 GLY 6 2HA GLY 6 3.832 8.075 -2.580 30 HA3 GLY 6 1HA GLY 6 4.632 8.523 -1.078 31 H GLY 7 H GLY 7 2.294 5.857 -1.269 32 HA2 GLY 7 2HA GLY 7 4.580 3.923 -1.075 33 HA3 GLY 7 1HA GLY 7 3.277 3.871 0.109 34 H CYS 8 H CYS 8 2.636 4.594 -3.269 35 HA CYS 8 HA CYS 8 1.106 2.025 -3.445 36 HB2 CYS 8 2HB CYS 8 0.341 4.608 -3.840 37 HB3 CYS 8 1HB CYS 8 0.792 4.164 -5.481 38 H SER 9 H SER 9 4.105 2.961 -4.231 39 HA SER 9 HA SER 9 4.342 2.335 -7.058 40 HB2 SER 9 2HB SER 9 5.889 3.416 -5.058 41 HB3 SER 9 1HB SER 9 6.628 1.834 -5.256 42 HG SER 9 HG SER 9 6.497 3.995 -7.014 43 H SER 10 H SER 10 4.185 0.397 -4.127 44 HA SER 10 HA SER 10 4.996 -2.044 -5.662 45 HB2 SER 10 2HB SER 10 5.405 -1.008 -2.973 46 HB3 SER 10 1HB SER 10 4.775 -2.651 -2.952 47 HG SER 10 HG SER 10 7.245 -1.871 -3.471 48 H LYS 11 H LYS 11 3.698 -3.930 -5.465 49 HA LYS 11 HA LYS 11 0.842 -3.525 -5.570 50 HB2 LYS 11 2HB LYS 11 2.732 -5.872 -5.553 51 HB3 LYS 11 1HB LYS 11 0.988 -6.124 -5.582 52 HG2 LYS 11 2HG LYS 11 0.861 -5.578 -7.772 53 HG3 LYS 11 1HG LYS 11 1.787 -4.095 -7.515 54 HD2 LYS 11 2HD LYS 11 3.887 -5.370 -7.586 55 HD3 LYS 11 1HD LYS 11 2.986 -6.872 -7.808 56 HE2 LYS 11 2HE LYS 11 2.502 -6.411 -10.018 57 HE3 LYS 11 1HE LYS 11 2.399 -4.661 -9.731 58 HZ1 LYS 11 3HZ LYS 11 4.899 -6.282 -9.705 59 HZ2 LYS 11 1HZ LYS 11 4.802 -4.621 -9.371 60 HZ3 LYS 11 2HZ LYS 11 4.435 -5.193 -10.925 61 H TRP 12 H TRP 12 2.992 -4.688 -2.979 62 HA TRP 12 HA TRP 12 1.150 -5.930 -1.248 63 HB2 TRP 12 2HB TRP 12 3.591 -5.847 -0.953 64 HB3 TRP 12 1HB TRP 12 3.498 -4.124 -0.607 65 HD1 TRP 12 HD TRP 12 3.120 -3.442 1.831 66 HE1 TRP 12 1HE TRP 12 2.568 -4.693 4.013 67 HE3 TRP 12 3HE TRP 12 2.055 -8.082 -0.043 68 HZ2 TRP 12 2HZ TRP 12 1.750 -7.284 4.854 69 HZ3 TRP 12 3HZ TRP 12 1.358 -9.917 1.480 70 HH2 TRP 12 HH TRP 12 1.202 -9.526 3.926 71 H CYS 13 H CYS 13 1.669 -2.440 -1.746 72 HA CYS 13 HA CYS 13 0.321 -1.345 0.459 73 HB2 CYS 13 2HB CYS 13 1.473 -0.136 -1.405 74 HB3 CYS 13 1HB CYS 13 0.080 -0.467 -2.438 75 H ARG 14 H ARG 14 -1.135 -2.682 -2.501 76 HA ARG 14 HA ARG 14 -3.886 -2.132 -1.615 77 HB2 ARG 14 2HB ARG 14 -3.203 -2.083 -3.986 78 HB3 ARG 14 1HB ARG 14 -2.697 -3.769 -3.892 79 HG2 ARG 14 2HG ARG 14 -4.907 -3.683 -4.913 80 HG3 ARG 14 1HG ARG 14 -5.064 -4.386 -3.303 81 HD2 ARG 14 2HD ARG 14 -5.282 -1.472 -3.232 82 HD3 ARG 14 1HD ARG 14 -6.517 -2.215 -4.269 83 HE ARG 14 HE ARG 14 -6.013 -3.148 -1.448 84 HH11 ARG 14 1HH1 ARG 14 -8.230 -1.186 -2.598 85 HH12 ARG 14 2HH1 ARG 14 -9.592 -2.244 -2.503 86 HH21 ARG 14 1HH2 ARG 14 -7.662 -5.061 -1.985 87 HH22 ARG 14 2HH2 ARG 14 -9.271 -4.448 -2.146 88 H ASP 15 H ASP 15 -1.597 -4.746 -1.356 89 HA ASP 15 HA ASP 15 -3.209 -7.040 -0.991 90 HB2 ASP 15 2HB ASP 15 -0.573 -6.358 -0.995 91 HB3 ASP 15 1HB ASP 15 -0.812 -6.622 0.730 92 H HIS 16 H HIS 16 -1.896 -4.877 1.505 93 HA HIS 16 HA HIS 16 -3.823 -5.988 3.495 94 HB2 HIS 16 2HB HIS 16 -2.100 -5.237 5.092 95 HB3 HIS 16 1HB HIS 16 -1.360 -6.213 3.822 96 HD1 HIS 16 1HD HIS 16 -1.628 -2.631 4.984 97 HD2 HIS 16 2HD HIS 16 0.347 -4.868 2.106 98 HE1 HIS 16 1HE HIS 16 0.051 -1.084 3.886 99 H ALA 17 H ALA 17 -2.626 -2.942 2.109 100 HA ALA 17 HA ALA 17 -4.404 -1.324 3.833 101 HB1 ALA 17 3HB ALA 17 -2.813 0.225 3.413 102 HB2 ALA 17 1HB ALA 17 -3.029 0.053 1.674 103 HB3 ALA 17 2HB ALA 17 -1.932 -1.028 2.533 104 H ARG 18 H ARG 18 -6.415 -0.672 3.195 105 HA ARG 18 HA ARG 18 -7.304 -1.280 0.420 106 HB2 ARG 18 2HB ARG 18 -8.479 -1.006 3.130 107 HB3 ARG 18 1HB ARG 18 -9.502 -0.436 1.811 108 HG2 ARG 18 2HG ARG 18 -9.976 -2.797 2.178 109 HG3 ARG 18 1HG ARG 18 -9.130 -2.625 0.643 110 HD2 ARG 18 2HD ARG 18 -8.169 -4.510 1.907 111 HD3 ARG 18 1HD ARG 18 -6.975 -3.201 1.812 112 HE ARG 18 HE ARG 18 -7.279 -2.808 4.146 113 HH11 ARG 18 1HH2 ARG 18 -10.244 -2.651 4.158 114 HH12 ARG 18 2HH2 ARG 18 -10.678 -4.022 5.120 115 HH21 ARG 18 1HH1 ARG 18 -7.576 -5.492 4.847 116 HH22 ARG 18 2HH1 ARG 18 -9.164 -5.623 5.519 117 H CYS 19 H CYS 19 -5.638 1.208 1.307 118 HA CYS 19 HA CYS 19 -7.495 3.441 0.692 119 HB2 CYS 19 2HB CYS 19 -5.869 3.715 2.464 120 HB3 CYS 19 1HB CYS 19 -4.552 3.234 1.394 121 H CYS 20 H CYS 20 -4.754 1.750 -0.820 122 HA CYS 20 HA CYS 20 -4.736 3.552 -3.159 123 HB2 CYS 20 2HB CYS 20 -3.106 1.405 -1.992 124 HB3 CYS 20 1HB CYS 20 -3.207 1.305 -3.749 125 HN1 NH2 21 H2 NH2 21 -7.337 1.732 -4.816 126 HN2 NH2 21 H1 NH2 21 -6.957 3.180 -4.015 Start of MODEL 6 1 H1 PCA 1 1HT PCA 1 3.182 6.872 10.046 2 H2 PCA 1 2HT PCA 1 1.573 7.154 9.576 3 HA PCA 1 HA PCA 1 3.601 5.951 8.037 4 HB2 PCA 1 1HB PCA 1 3.343 3.745 8.504 5 HB3 PCA 1 2HB PCA 1 1.666 3.848 7.947 6 HG2 PCA 1 1HG PCA 1 2.618 3.524 10.618 7 HG3 PCA 1 2HG PCA 1 0.934 3.707 10.081 8 H ASN 2 H ASN 2 2.834 5.800 5.804 9 HA ASN 2 HA ASN 2 0.001 6.413 5.238 10 HB2 ASN 2 2HB ASN 2 0.439 8.553 4.257 11 HB3 ASN 2 1HB ASN 2 1.247 8.560 5.820 12 HD21 ASN 2 1HD2 ASN 2 3.689 8.008 5.712 13 HD22 ASN 2 2HD2 ASN 2 4.541 8.496 4.333 14 H CYS 3 H CYS 3 -0.470 5.053 3.558 15 HA CYS 3 HA CYS 3 1.715 4.264 1.672 16 HB2 CYS 3 2HB CYS 3 -0.028 2.766 3.078 17 HB3 CYS 3 1HB CYS 3 -0.980 2.981 1.609 18 H CYS 4 H CYS 4 -1.278 6.091 1.715 19 HA CYS 4 HA CYS 4 -1.578 5.978 -1.230 20 HB2 CYS 4 2HB CYS 4 -3.094 7.004 1.122 21 HB3 CYS 4 1HB CYS 4 -3.390 7.791 -0.430 22 H ASN 5 H ASN 5 0.265 7.887 0.903 23 HA ASN 5 HA ASN 5 0.201 10.243 -0.941 24 HB2 ASN 5 2HB ASN 5 0.184 9.965 1.833 25 HB3 ASN 5 1HB ASN 5 1.856 10.393 1.478 26 HD21 ASN 5 1HD2 ASN 5 -0.683 11.983 2.533 27 HD22 ASN 5 2HD2 ASN 5 -0.632 13.400 1.603 28 H GLY 6 H GLY 6 1.525 7.577 -1.407 29 HA2 GLY 6 2HA GLY 6 3.590 7.856 -2.989 30 HA3 GLY 6 1HA GLY 6 4.388 8.377 -1.512 31 H GLY 7 H GLY 7 2.006 5.787 -1.301 32 HA2 GLY 7 2HA GLY 7 4.273 3.846 -0.978 33 HA3 GLY 7 1HA GLY 7 2.851 3.818 0.060 34 H CYS 8 H CYS 8 2.374 4.475 -3.339 35 HA CYS 8 HA CYS 8 1.067 1.791 -3.613 36 HB2 CYS 8 2HB CYS 8 0.188 4.338 -4.079 37 HB3 CYS 8 1HB CYS 8 0.696 3.851 -5.694 38 H SER 9 H SER 9 4.037 2.786 -4.125 39 HA SER 9 HA SER 9 4.556 2.318 -6.937 40 HB2 SER 9 2HB SER 9 5.924 3.286 -4.780 41 HB3 SER 9 1HB SER 9 6.636 1.687 -4.923 42 HG SER 9 HG SER 9 6.880 2.239 -7.242 43 H SER 10 H SER 10 4.218 0.228 -4.118 44 HA SER 10 HA SER 10 5.006 -2.150 -5.770 45 HB2 SER 10 2HB SER 10 6.226 -1.706 -3.640 46 HB3 SER 10 1HB SER 10 4.695 -1.842 -2.771 47 HG SER 10 HG SER 10 6.303 -3.797 -3.887 48 H LYS 11 H LYS 11 3.701 -4.108 -5.340 49 HA LYS 11 HA LYS 11 0.831 -3.526 -5.562 50 HB2 LYS 11 2HB LYS 11 2.600 -5.413 -6.546 51 HB3 LYS 11 1HB LYS 11 1.709 -6.333 -5.332 52 HG2 LYS 11 2HG LYS 11 0.386 -6.584 -7.255 53 HG3 LYS 11 1HG LYS 11 -0.408 -5.261 -6.399 54 HD2 LYS 11 2HD LYS 11 1.051 -3.676 -7.782 55 HD3 LYS 11 1HD LYS 11 1.460 -5.078 -8.775 56 HE2 LYS 11 2HE LYS 11 -1.187 -5.395 -8.839 57 HE3 LYS 11 1HE LYS 11 -1.170 -3.649 -8.509 58 HZ1 LYS 11 3HZ LYS 11 0.289 -5.045 -10.704 59 HZ2 LYS 11 1HZ LYS 11 0.446 -3.395 -10.347 60 HZ3 LYS 11 2HZ LYS 11 -1.043 -4.008 -10.884 61 H TRP 12 H TRP 12 2.985 -4.790 -3.068 62 HA TRP 12 HA TRP 12 1.196 -6.130 -1.351 63 HB2 TRP 12 2HB TRP 12 3.639 -6.012 -1.086 64 HB3 TRP 12 1HB TRP 12 3.526 -4.293 -0.708 65 HD1 TRP 12 HD TRP 12 3.197 -3.659 1.742 66 HE1 TRP 12 1HE TRP 12 2.717 -4.944 3.920 67 HE3 TRP 12 3HE TRP 12 2.176 -8.290 -0.160 68 HZ2 TRP 12 2HZ TRP 12 1.978 -7.557 4.746 69 HZ3 TRP 12 3HZ TRP 12 1.571 -10.165 1.354 70 HH2 TRP 12 HH TRP 12 1.465 -9.791 3.810 71 H CYS 13 H CYS 13 1.899 -2.615 -1.388 72 HA CYS 13 HA CYS 13 0.322 -1.749 0.758 73 HB2 CYS 13 2HB CYS 13 1.795 -0.326 -0.617 74 HB3 CYS 13 1HB CYS 13 0.657 -0.452 -1.961 75 H ARG 14 H ARG 14 -0.811 -2.718 -2.465 76 HA ARG 14 HA ARG 14 -3.563 -1.806 -1.984 77 HB2 ARG 14 2HB ARG 14 -2.034 -2.301 -4.184 78 HB3 ARG 14 1HB ARG 14 -2.962 -3.798 -4.100 79 HG2 ARG 14 2HG ARG 14 -4.509 -1.278 -3.727 80 HG3 ARG 14 1HG ARG 14 -3.882 -1.587 -5.347 81 HD2 ARG 14 2HD ARG 14 -5.831 -2.808 -5.540 82 HD3 ARG 14 1HD ARG 14 -4.850 -4.060 -4.746 83 HE ARG 14 HE ARG 14 -5.753 -3.195 -2.547 84 HH11 ARG 14 1HH1 ARG 14 -7.010 -0.826 -4.194 85 HH12 ARG 14 2HH1 ARG 14 -8.686 -1.243 -4.021 86 HH21 ARG 14 1HH2 ARG 14 -8.024 -4.426 -2.883 87 HH22 ARG 14 2HH2 ARG 14 -9.256 -3.275 -3.275 88 H ASP 15 H ASP 15 -1.770 -4.706 -1.325 89 HA ASP 15 HA ASP 15 -3.986 -6.593 -1.262 90 HB2 ASP 15 2HB ASP 15 -1.243 -6.613 -1.323 91 HB3 ASP 15 1HB ASP 15 -1.553 -7.067 0.352 92 H HIS 16 H HIS 16 -1.922 -5.365 1.363 93 HA HIS 16 HA HIS 16 -3.876 -6.110 3.437 94 HB2 HIS 16 2HB HIS 16 -1.978 -5.482 4.894 95 HB3 HIS 16 1HB HIS 16 -1.402 -6.467 3.551 96 HD1 HIS 16 1HD HIS 16 -1.729 -2.778 4.448 97 HD2 HIS 16 2HD HIS 16 0.513 -5.294 2.018 98 HE1 HIS 16 1HE HIS 16 -0.022 -1.334 3.272 99 H ALA 17 H ALA 17 -3.055 -3.230 1.661 100 HA ALA 17 HA ALA 17 -4.537 -1.539 3.649 101 HB1 ALA 17 3HB ALA 17 -3.051 -0.020 1.748 102 HB2 ALA 17 1HB ALA 17 -2.025 -1.348 2.270 103 HB3 ALA 17 2HB ALA 17 -2.698 -0.235 3.463 104 H ARG 18 H ARG 18 -6.624 -1.365 2.945 105 HA ARG 18 HA ARG 18 -7.373 -1.458 0.128 106 HB2 ARG 18 2HB ARG 18 -9.633 -1.123 1.059 107 HB3 ARG 18 1HB ARG 18 -8.749 -2.356 1.956 108 HG2 ARG 18 2HG ARG 18 -8.107 0.079 3.224 109 HG3 ARG 18 1HG ARG 18 -9.840 0.163 2.905 110 HD2 ARG 18 2HD ARG 18 -10.279 -1.355 4.538 111 HD3 ARG 18 1HD ARG 18 -9.078 -2.487 3.875 112 HE ARG 18 HE ARG 18 -7.383 -1.449 5.241 113 HH11 ARG 18 1HH1 ARG 18 -9.469 -1.543 7.302 114 HH12 ARG 18 2HH1 ARG 18 -9.498 0.084 7.877 115 HH21 ARG 18 1HH2 ARG 18 -7.786 1.310 5.168 116 HH22 ARG 18 2HH2 ARG 18 -8.548 1.702 6.666 117 H CYS 19 H CYS 19 -5.600 0.862 1.026 118 HA CYS 19 HA CYS 19 -7.346 3.222 0.654 119 HB2 CYS 19 2HB CYS 19 -5.507 3.122 2.346 120 HB3 CYS 19 1HB CYS 19 -4.341 2.962 1.032 121 H CYS 20 H CYS 20 -4.804 1.452 -1.093 122 HA CYS 20 HA CYS 20 -4.754 3.369 -3.322 123 HB2 CYS 20 2HB CYS 20 -3.361 0.905 -2.452 124 HB3 CYS 20 1HB CYS 20 -3.488 1.103 -4.199 125 HN1 NH2 21 H2 NH2 21 -7.593 1.984 -4.977 126 HN2 NH2 21 H1 NH2 21 -6.954 3.348 -4.196 Start of MODEL 7 1 H1 PCA 1 1HT PCA 1 5.851 8.346 7.254 2 H2 PCA 1 2HT PCA 1 5.755 6.823 6.505 3 HA PCA 1 HA PCA 1 3.968 9.042 6.246 4 HB2 PCA 1 1HB PCA 1 4.536 9.836 4.189 5 HB3 PCA 1 2HB PCA 1 4.458 8.198 3.513 6 HG2 PCA 1 1HG PCA 1 6.792 9.757 4.150 7 HG3 PCA 1 2HG PCA 1 6.713 8.121 3.459 8 H ASN 2 H ASN 2 1.967 8.225 5.070 9 HA ASN 2 HA ASN 2 1.489 5.403 5.765 10 HB2 ASN 2 2HB ASN 2 0.014 7.660 5.898 11 HB3 ASN 2 1HB ASN 2 -0.521 7.076 4.323 12 HD21 ASN 2 1HD2 ASN 2 -1.399 6.948 7.494 13 HD22 ASN 2 2HD2 ASN 2 -2.132 5.420 7.535 14 H CYS 3 H CYS 3 0.934 3.763 4.261 15 HA CYS 3 HA CYS 3 2.255 3.527 1.806 16 HB2 CYS 3 2HB CYS 3 0.832 1.887 3.325 17 HB3 CYS 3 1HB CYS 3 -0.447 2.279 2.177 18 H CYS 4 H CYS 4 -1.114 4.639 2.269 19 HA CYS 4 HA CYS 4 -1.393 5.184 -0.626 20 HB2 CYS 4 2HB CYS 4 -3.081 5.109 1.815 21 HB3 CYS 4 1HB CYS 4 -3.603 6.237 0.564 22 H ASN 5 H ASN 5 0.010 6.913 1.888 23 HA ASN 5 HA ASN 5 -0.852 9.566 0.819 24 HB2 ASN 5 2HB ASN 5 0.390 8.519 3.351 25 HB3 ASN 5 1HB ASN 5 0.573 10.223 2.944 26 HD21 ASN 5 1HD2 ASN 5 -1.654 11.285 2.273 27 HD22 ASN 5 2HD2 ASN 5 -2.993 10.843 3.216 28 H GLY 6 H GLY 6 1.120 7.553 -0.395 29 HA2 GLY 6 2HA GLY 6 2.800 8.740 -1.973 30 HA3 GLY 6 1HA GLY 6 3.553 9.272 -0.477 31 H GLY 7 H GLY 7 2.180 6.008 -0.788 32 HA2 GLY 7 2HA GLY 7 4.862 4.853 -1.327 33 HA3 GLY 7 1HA GLY 7 4.181 4.508 0.258 34 H CYS 8 H CYS 8 2.430 4.749 -2.826 35 HA CYS 8 HA CYS 8 1.393 1.988 -2.351 36 HB2 CYS 8 2HB CYS 8 0.338 4.523 -3.103 37 HB3 CYS 8 1HB CYS 8 0.109 3.429 -4.462 38 H SER 9 H SER 9 4.007 2.977 -3.853 39 HA SER 9 HA SER 9 3.649 2.169 -6.622 40 HB2 SER 9 2HB SER 9 5.546 3.462 -5.115 41 HB3 SER 9 1HB SER 9 6.300 1.896 -5.360 42 HG SER 9 HG SER 9 5.985 3.923 -7.113 43 H SER 10 H SER 10 4.333 0.448 -3.631 44 HA SER 10 HA SER 10 5.319 -1.996 -4.903 45 HB2 SER 10 2HB SER 10 5.908 -1.157 -2.605 46 HB3 SER 10 1HB SER 10 4.260 -1.530 -2.111 47 HG SER 10 HG SER 10 6.384 -3.229 -2.790 48 H LYS 11 H LYS 11 4.208 -4.043 -4.651 49 HA LYS 11 HA LYS 11 1.400 -3.922 -5.497 50 HB2 LYS 11 2HB LYS 11 3.311 -5.452 -6.303 51 HB3 LYS 11 1HB LYS 11 3.055 -6.363 -4.813 52 HG2 LYS 11 2HG LYS 11 0.753 -6.836 -5.422 53 HG3 LYS 11 1HG LYS 11 0.868 -5.780 -6.837 54 HD2 LYS 11 2HD LYS 11 2.000 -7.331 -8.068 55 HD3 LYS 11 1HD LYS 11 2.928 -7.906 -6.681 56 HE2 LYS 11 2HE LYS 11 1.548 -9.686 -6.520 57 HE3 LYS 11 1HE LYS 11 0.185 -8.585 -6.230 58 HZ1 LYS 11 3HZ LYS 11 -0.315 -9.737 -8.227 59 HZ2 LYS 11 1HZ LYS 11 1.240 -9.512 -8.849 60 HZ3 LYS 11 2HZ LYS 11 0.188 -8.184 -8.707 61 H TRP 12 H TRP 12 3.167 -4.959 -2.589 62 HA TRP 12 HA TRP 12 1.109 -6.295 -1.182 63 HB2 TRP 12 2HB TRP 12 3.463 -6.197 -0.508 64 HB3 TRP 12 1HB TRP 12 3.322 -4.470 -0.201 65 HD1 TRP 12 HD TRP 12 2.701 -3.791 2.182 66 HE1 TRP 12 1HE TRP 12 1.796 -5.024 4.252 67 HE3 TRP 12 3HE TRP 12 1.693 -8.379 0.141 68 HZ2 TRP 12 2HZ TRP 12 0.754 -7.578 4.952 69 HZ3 TRP 12 3HZ TRP 12 0.736 -10.190 1.534 70 HH2 TRP 12 HH TRP 12 0.265 -9.797 3.945 71 H CYS 13 H CYS 13 1.676 -2.791 -1.474 72 HA CYS 13 HA CYS 13 -0.044 -1.825 0.529 73 HB2 CYS 13 2HB CYS 13 1.512 -0.652 -1.230 74 HB3 CYS 13 1HB CYS 13 0.043 -0.566 -2.204 75 H ARG 14 H ARG 14 -0.936 -2.910 -2.761 76 HA ARG 14 HA ARG 14 -3.743 -2.202 -2.431 77 HB2 ARG 14 2HB ARG 14 -2.590 -2.360 -4.602 78 HB3 ARG 14 1HB ARG 14 -2.319 -4.083 -4.338 79 HG2 ARG 14 2HG ARG 14 -4.263 -3.795 -5.787 80 HG3 ARG 14 1HG ARG 14 -4.795 -4.417 -4.226 81 HD2 ARG 14 2HD ARG 14 -4.720 -1.461 -4.407 82 HD3 ARG 14 1HD ARG 14 -5.925 -2.246 -5.453 83 HE ARG 14 HE ARG 14 -5.727 -3.125 -2.597 84 HH11 ARG 14 1HH1 ARG 14 -7.152 -0.508 -3.858 85 HH12 ARG 14 2HH1 ARG 14 -8.793 -1.023 -3.629 86 HH21 ARG 14 1HH2 ARG 14 -7.936 -4.271 -2.878 87 HH22 ARG 14 2HH2 ARG 14 -9.232 -3.150 -3.080 88 H ASP 15 H ASP 15 -1.831 -4.945 -1.461 89 HA ASP 15 HA ASP 15 -3.894 -6.959 -1.354 90 HB2 ASP 15 2HB ASP 15 -1.145 -6.782 -1.104 91 HB3 ASP 15 1HB ASP 15 -1.642 -7.053 0.568 92 H HIS 16 H HIS 16 -2.242 -5.258 1.277 93 HA HIS 16 HA HIS 16 -4.458 -5.848 3.151 94 HB2 HIS 16 2HB HIS 16 -2.787 -5.245 4.810 95 HB3 HIS 16 1HB HIS 16 -2.040 -6.283 3.602 96 HD1 HIS 16 1HD HIS 16 -0.358 -4.342 5.317 97 HD2 HIS 16 2HD HIS 16 -1.761 -3.453 1.506 98 HE1 HIS 16 1HE HIS 16 1.237 -2.651 4.321 99 H ALA 17 H ALA 17 -3.487 -3.175 1.200 100 HA ALA 17 HA ALA 17 -5.005 -1.276 2.960 101 HB1 ALA 17 3HB ALA 17 -3.241 -0.171 0.877 102 HB2 ALA 17 1HB ALA 17 -2.394 -1.201 2.027 103 HB3 ALA 17 2HB ALA 17 -3.305 0.196 2.602 104 H ARG 18 H ARG 18 -7.068 -1.334 2.110 105 HA ARG 18 HA ARG 18 -7.678 -1.665 -0.710 106 HB2 ARG 18 2HB ARG 18 -9.989 -1.276 0.115 107 HB3 ARG 18 1HB ARG 18 -9.122 -2.446 1.107 108 HG2 ARG 18 2HG ARG 18 -8.489 -0.110 2.397 109 HG3 ARG 18 1HG ARG 18 -10.114 0.252 1.808 110 HD2 ARG 18 2HD ARG 18 -10.889 -0.921 3.591 111 HD3 ARG 18 1HD ARG 18 -10.287 -2.382 2.778 112 HE ARG 18 HE ARG 18 -8.070 -1.923 3.936 113 HH11 ARG 18 1HH2 ARG 18 -8.910 0.758 5.002 114 HH12 ARG 18 2HH2 ARG 18 -9.261 0.378 6.646 115 HH21 ARG 18 1HH1 ARG 18 -9.405 -3.011 6.091 116 HH22 ARG 18 2HH1 ARG 18 -9.536 -1.751 7.259 117 H CYS 19 H CYS 19 -6.697 1.135 1.060 118 HA CYS 19 HA CYS 19 -8.297 3.147 -0.261 119 HB2 CYS 19 2HB CYS 19 -6.466 4.652 0.545 120 HB3 CYS 19 1HB CYS 19 -7.082 3.581 1.800 121 H CYS 20 H CYS 20 -5.392 1.412 -1.245 122 HA CYS 20 HA CYS 20 -4.601 3.244 -3.365 123 HB2 CYS 20 2HB CYS 20 -3.442 1.175 -2.053 124 HB3 CYS 20 1HB CYS 20 -3.948 0.346 -3.525 125 HN1 NH2 21 H2 NH2 21 -6.747 2.295 -6.022 126 HN2 NH2 21 H1 NH2 21 -5.802 3.509 -5.303 Start of MODEL 8 1 H1 PCA 1 1HT PCA 1 -0.605 4.723 8.324 2 H2 PCA 1 2HT PCA 1 -0.903 5.201 6.719 3 HA PCA 1 HA PCA 1 1.599 4.652 7.870 4 HB2 PCA 1 1HB PCA 1 1.874 2.419 7.481 5 HB3 PCA 1 2HB PCA 1 1.692 2.734 5.747 6 HG2 PCA 1 1HG PCA 1 -0.152 1.433 7.506 7 HG3 PCA 1 2HG PCA 1 -0.369 1.803 5.782 8 H ASN 2 H ASN 2 3.314 4.981 6.124 9 HA ASN 2 HA ASN 2 2.477 7.125 4.324 10 HB2 ASN 2 2HB ASN 2 5.092 5.667 4.809 11 HB3 ASN 2 1HB ASN 2 4.936 7.084 3.774 12 HD21 ASN 2 1HD2 ASN 2 4.817 9.138 4.794 13 HD22 ASN 2 2HD2 ASN 2 4.836 9.345 6.477 14 H CYS 3 H CYS 3 1.101 4.789 3.474 15 HA CYS 3 HA CYS 3 2.570 3.853 1.038 16 HB2 CYS 3 2HB CYS 3 1.150 2.483 2.918 17 HB3 CYS 3 1HB CYS 3 -0.117 2.781 1.730 18 H CYS 4 H CYS 4 -0.699 5.021 1.940 19 HA CYS 4 HA CYS 4 -1.322 5.675 -0.868 20 HB2 CYS 4 2HB CYS 4 -2.667 5.527 1.760 21 HB3 CYS 4 1HB CYS 4 -3.311 6.755 0.673 22 H ASN 5 H ASN 5 0.430 7.300 1.501 23 HA ASN 5 HA ASN 5 -0.479 9.999 0.605 24 HB2 ASN 5 2HB ASN 5 0.384 8.844 3.066 25 HB3 ASN 5 1HB ASN 5 1.600 10.031 2.602 26 HD21 ASN 5 1HD2 ASN 5 -1.905 9.657 3.197 27 HD22 ASN 5 2HD2 ASN 5 -2.175 11.300 3.504 28 H GLY 6 H GLY 6 1.311 7.926 -0.834 29 HA2 GLY 6 2HA GLY 6 2.782 9.170 -2.609 30 HA3 GLY 6 1HA GLY 6 3.748 9.587 -1.202 31 H GLY 7 H GLY 7 2.228 6.378 -1.472 32 HA2 GLY 7 2HA GLY 7 4.673 5.156 -2.563 33 HA3 GLY 7 1HA GLY 7 4.464 4.878 -0.840 34 H CYS 8 H CYS 8 2.317 4.807 -3.706 35 HA CYS 8 HA CYS 8 1.123 2.292 -2.615 36 HB2 CYS 8 2HB CYS 8 0.131 4.701 -3.729 37 HB3 CYS 8 1HB CYS 8 -0.254 3.423 -4.873 38 H SER 9 H SER 9 3.609 2.868 -4.587 39 HA SER 9 HA SER 9 2.876 1.336 -6.980 40 HB2 SER 9 2HB SER 9 4.827 3.131 -6.237 41 HB3 SER 9 1HB SER 9 5.714 1.611 -6.224 42 HG SER 9 HG SER 9 5.198 3.013 -8.309 43 H SER 10 H SER 10 4.098 0.619 -3.786 44 HA SER 10 HA SER 10 5.343 -1.922 -4.373 45 HB2 SER 10 2HB SER 10 4.334 -1.877 -1.715 46 HB3 SER 10 1HB SER 10 5.977 -1.552 -2.255 47 HG SER 10 HG SER 10 3.995 0.180 -1.439 48 H LYS 11 H LYS 11 4.380 -3.781 -4.871 49 HA LYS 11 HA LYS 11 1.670 -4.280 -5.343 50 HB2 LYS 11 2HB LYS 11 4.098 -5.918 -4.729 51 HB3 LYS 11 1HB LYS 11 2.541 -6.747 -4.738 52 HG2 LYS 11 2HG LYS 11 2.124 -6.191 -7.005 53 HG3 LYS 11 1HG LYS 11 3.365 -4.936 -7.012 54 HD2 LYS 11 2HD LYS 11 5.026 -6.415 -7.456 55 HD3 LYS 11 1HD LYS 11 4.407 -7.594 -6.300 56 HE2 LYS 11 2HE LYS 11 2.785 -7.217 -8.779 57 HE3 LYS 11 1HE LYS 11 4.352 -8.035 -8.966 58 HZ1 LYS 11 3HZ LYS 11 2.354 -9.462 -8.286 59 HZ2 LYS 11 1HZ LYS 11 2.512 -8.745 -6.754 60 HZ3 LYS 11 2HZ LYS 11 3.790 -9.656 -7.406 61 H TRP 12 H TRP 12 3.447 -5.085 -2.327 62 HA TRP 12 HA TRP 12 1.358 -6.277 -0.857 63 HB2 TRP 12 2HB TRP 12 3.695 -6.214 -0.175 64 HB3 TRP 12 1HB TRP 12 3.633 -4.464 0.002 65 HD1 TRP 12 HD TRP 12 3.021 -3.571 2.305 66 HE1 TRP 12 1HE TRP 12 2.104 -4.606 4.477 67 HE3 TRP 12 3HE TRP 12 1.880 -8.269 0.660 68 HZ2 TRP 12 2HZ TRP 12 0.987 -7.066 5.386 69 HZ3 TRP 12 3HZ TRP 12 0.869 -9.937 2.198 70 HH2 TRP 12 HH TRP 12 0.424 -9.335 4.563 71 H CYS 13 H CYS 13 1.901 -2.809 -1.450 72 HA CYS 13 HA CYS 13 0.195 -1.733 0.556 73 HB2 CYS 13 2HB CYS 13 1.749 -0.630 -1.255 74 HB3 CYS 13 1HB CYS 13 0.292 -0.625 -2.248 75 H ARG 14 H ARG 14 -0.607 -2.928 -2.716 76 HA ARG 14 HA ARG 14 -3.439 -2.351 -2.558 77 HB2 ARG 14 2HB ARG 14 -2.156 -2.748 -4.638 78 HB3 ARG 14 1HB ARG 14 -1.871 -4.418 -4.145 79 HG2 ARG 14 2HG ARG 14 -3.827 -5.000 -5.114 80 HG3 ARG 14 1HG ARG 14 -4.676 -3.986 -3.946 81 HD2 ARG 14 2HD ARG 14 -3.384 -2.552 -6.222 82 HD3 ARG 14 1HD ARG 14 -4.817 -3.528 -6.614 83 HE ARG 14 HE ARG 14 -5.162 -1.914 -4.195 84 HH11 ARG 14 1HH2 ARG 14 -4.401 -0.372 -6.822 85 HH12 ARG 14 2HH2 ARG 14 -5.974 0.162 -7.291 86 HH21 ARG 14 1HH1 ARG 14 -7.614 -1.965 -5.142 87 HH22 ARG 14 2HH1 ARG 14 -7.785 -0.735 -6.342 88 H ASP 15 H ASP 15 -1.464 -4.904 -1.230 89 HA ASP 15 HA ASP 15 -3.486 -6.945 -0.903 90 HB2 ASP 15 2HB ASP 15 -0.714 -6.577 -0.622 91 HB3 ASP 15 1HB ASP 15 -1.276 -6.890 1.013 92 H HIS 16 H HIS 16 -1.884 -4.846 1.489 93 HA HIS 16 HA HIS 16 -4.140 -5.274 3.378 94 HB2 HIS 16 2HB HIS 16 -2.487 -4.657 5.041 95 HB3 HIS 16 1HB HIS 16 -1.756 -5.803 3.926 96 HD1 HIS 16 1HD HIS 16 -0.080 -3.785 5.609 97 HD2 HIS 16 2HD HIS 16 -1.232 -3.152 1.660 98 HE1 HIS 16 1HE HIS 16 1.614 -2.218 4.577 99 H ALA 17 H ALA 17 -2.889 -2.715 1.360 100 HA ALA 17 HA ALA 17 -4.176 -0.607 3.034 101 HB1 ALA 17 3HB ALA 17 -2.719 0.832 1.967 102 HB2 ALA 17 1HB ALA 17 -2.774 -0.066 0.451 103 HB3 ALA 17 2HB ALA 17 -1.810 -0.671 1.800 104 H ARG 18 H ARG 18 -6.368 -0.675 2.645 105 HA ARG 18 HA ARG 18 -7.539 -1.259 0.036 106 HB2 ARG 18 2HB ARG 18 -8.591 -0.275 2.706 107 HB3 ARG 18 1HB ARG 18 -9.640 -0.618 1.328 108 HG2 ARG 18 2HG ARG 18 -9.602 -2.814 1.840 109 HG3 ARG 18 1HG ARG 18 -7.853 -2.826 1.623 110 HD2 ARG 18 2HD ARG 18 -8.482 -1.588 4.171 111 HD3 ARG 18 1HD ARG 18 -9.250 -3.188 4.061 112 HE ARG 18 HE ARG 18 -6.315 -2.672 3.724 113 HH11 ARG 18 1HH2 ARG 18 -7.200 -4.212 6.015 114 HH12 ARG 18 2HH2 ARG 18 -7.017 -5.844 5.478 115 HH21 ARG 18 1HH1 ARG 18 -6.852 -4.983 2.152 116 HH22 ARG 18 2HH1 ARG 18 -6.823 -6.283 3.292 117 H CYS 19 H CYS 19 -6.519 1.674 1.690 118 HA CYS 19 HA CYS 19 -8.149 3.638 0.460 119 HB2 CYS 19 2HB CYS 19 -6.204 5.123 0.934 120 HB3 CYS 19 1HB CYS 19 -6.571 4.058 2.287 121 H CYS 20 H CYS 20 -5.565 1.725 -0.966 122 HA CYS 20 HA CYS 20 -5.233 3.519 -3.285 123 HB2 CYS 20 2HB CYS 20 -3.660 1.704 -1.972 124 HB3 CYS 20 1HB CYS 20 -4.182 0.754 -3.363 125 HN1 NH2 21 H2 NH2 21 -8.144 0.925 -4.069 126 HN2 NH2 21 H1 NH2 21 -7.740 1.473 -2.516 Start of MODEL 9 1 H1 PCA 1 1HT PCA 1 2.184 5.857 9.581 2 H2 PCA 1 2HT PCA 1 0.896 6.446 8.637 3 HA PCA 1 HA PCA 1 3.197 4.931 7.790 4 HB2 PCA 1 1HB PCA 1 2.226 2.929 7.298 5 HB3 PCA 1 2HB PCA 1 0.901 3.739 6.443 6 HG2 PCA 1 1HG PCA 1 0.895 2.577 9.091 7 HG3 PCA 1 2HG PCA 1 -0.457 3.319 8.211 8 H ASN 2 H ASN 2 3.224 5.057 5.279 9 HA ASN 2 HA ASN 2 1.565 7.369 4.321 10 HB2 ASN 2 2HB ASN 2 4.067 7.686 5.124 11 HB3 ASN 2 1HB ASN 2 4.445 7.027 3.534 12 HD21 ASN 2 1HD2 ASN 2 4.187 8.409 1.732 13 HD22 ASN 2 2HD2 ASN 2 3.585 9.992 1.840 14 H CYS 3 H CYS 3 1.306 4.412 3.735 15 HA CYS 3 HA CYS 3 2.373 3.780 1.138 16 HB2 CYS 3 2HB CYS 3 0.931 2.476 3.073 17 HB3 CYS 3 1HB CYS 3 -0.300 2.705 1.830 18 H CYS 4 H CYS 4 -0.810 5.133 2.045 19 HA CYS 4 HA CYS 4 -1.490 5.599 -0.800 20 HB2 CYS 4 2HB CYS 4 -2.819 5.546 1.829 21 HB3 CYS 4 1HB CYS 4 -3.434 6.792 0.745 22 H ASN 5 H ASN 5 0.337 7.293 1.407 23 HA ASN 5 HA ASN 5 -0.552 9.981 0.475 24 HB2 ASN 5 2HB ASN 5 0.905 8.831 2.809 25 HB3 ASN 5 1HB ASN 5 1.437 10.424 2.278 26 HD21 ASN 5 1HD2 ASN 5 -0.344 9.352 4.655 27 HD22 ASN 5 2HD2 ASN 5 -1.661 10.419 4.630 28 H GLY 6 H GLY 6 0.983 7.885 -1.096 29 HA2 GLY 6 2HA GLY 6 2.395 8.773 -2.999 30 HA3 GLY 6 1HA GLY 6 3.393 9.516 -1.755 31 H GLY 7 H GLY 7 2.043 6.212 -1.509 32 HA2 GLY 7 2HA GLY 7 4.672 5.068 -2.260 33 HA3 GLY 7 1HA GLY 7 4.223 4.875 -0.573 34 H CYS 8 H CYS 8 2.476 4.522 -3.687 35 HA CYS 8 HA CYS 8 1.380 1.918 -2.649 36 HB2 CYS 8 2HB CYS 8 0.197 4.218 -3.653 37 HB3 CYS 8 1HB CYS 8 0.141 3.102 -5.013 38 H SER 9 H SER 9 3.896 2.775 -4.519 39 HA SER 9 HA SER 9 3.473 1.392 -7.016 40 HB2 SER 9 2HB SER 9 5.375 3.009 -5.882 41 HB3 SER 9 1HB SER 9 6.189 1.452 -5.875 42 HG SER 9 HG SER 9 6.196 2.938 -7.873 43 H SER 10 H SER 10 4.345 0.278 -3.787 44 HA SER 10 HA SER 10 5.351 -2.329 -4.691 45 HB2 SER 10 2HB SER 10 4.718 -2.497 -1.987 46 HB3 SER 10 1HB SER 10 6.283 -2.048 -2.652 47 HG SER 10 HG SER 10 5.910 -0.006 -2.158 48 H LYS 11 H LYS 11 4.106 -4.026 -5.162 49 HA LYS 11 HA LYS 11 1.295 -4.025 -5.356 50 HB2 LYS 11 2HB LYS 11 1.565 -6.496 -5.563 51 HB3 LYS 11 1HB LYS 11 2.778 -5.616 -6.492 52 HG2 LYS 11 2HG LYS 11 4.415 -5.939 -4.679 53 HG3 LYS 11 1HG LYS 11 3.195 -6.791 -3.728 54 HD2 LYS 11 2HD LYS 11 4.536 -8.470 -4.825 55 HD3 LYS 11 1HD LYS 11 2.973 -8.435 -5.639 56 HE2 LYS 11 2HE LYS 11 3.849 -7.310 -7.534 57 HE3 LYS 11 1HE LYS 11 5.300 -6.781 -6.654 58 HZ1 LYS 11 3HZ LYS 11 6.026 -9.036 -6.454 59 HZ2 LYS 11 1HZ LYS 11 5.687 -8.754 -8.091 60 HZ3 LYS 11 2HZ LYS 11 4.587 -9.630 -7.135 61 H TRP 12 H TRP 12 3.281 -4.892 -2.538 62 HA TRP 12 HA TRP 12 1.298 -6.195 -0.963 63 HB2 TRP 12 2HB TRP 12 3.706 -6.136 -0.474 64 HB3 TRP 12 1HB TRP 12 3.612 -4.402 -0.167 65 HD1 TRP 12 HD TRP 12 2.940 -3.647 2.186 66 HE1 TRP 12 1HE TRP 12 2.171 -4.852 4.330 67 HE3 TRP 12 3HE TRP 12 2.173 -8.352 0.354 68 HZ2 TRP 12 2HZ TRP 12 1.310 -7.440 5.162 69 HZ3 TRP 12 3HZ TRP 12 1.366 -10.157 1.839 70 HH2 TRP 12 HH TRP 12 0.931 -9.710 4.237 71 H CYS 13 H CYS 13 1.919 -2.732 -1.475 72 HA CYS 13 HA CYS 13 0.387 -1.601 0.606 73 HB2 CYS 13 2HB CYS 13 1.815 -0.517 -1.268 74 HB3 CYS 13 1HB CYS 13 0.343 -0.573 -2.240 75 H ARG 14 H ARG 14 -0.783 -2.619 -2.628 76 HA ARG 14 HA ARG 14 -3.578 -2.094 -1.954 77 HB2 ARG 14 2HB ARG 14 -2.159 -2.399 -4.252 78 HB3 ARG 14 1HB ARG 14 -2.852 -4.015 -4.118 79 HG2 ARG 14 2HG ARG 14 -4.745 -1.797 -3.592 80 HG3 ARG 14 1HG ARG 14 -4.149 -1.894 -5.250 81 HD2 ARG 14 2HD ARG 14 -5.750 -3.479 -5.560 82 HD3 ARG 14 1HD ARG 14 -4.699 -4.551 -4.613 83 HE ARG 14 HE ARG 14 -6.338 -2.798 -2.932 84 HH11 ARG 14 1HH2 ARG 14 -8.390 -4.148 -4.490 85 HH12 ARG 14 2HH2 ARG 14 -8.628 -5.627 -3.630 86 HH21 ARG 14 1HH1 ARG 14 -5.670 -5.349 -1.875 87 HH22 ARG 14 2HH1 ARG 14 -7.083 -6.314 -2.155 88 H ASP 15 H ASP 15 -1.406 -4.800 -1.528 89 HA ASP 15 HA ASP 15 -3.215 -6.977 -1.354 90 HB2 ASP 15 2HB ASP 15 -0.515 -6.400 -1.027 91 HB3 ASP 15 1HB ASP 15 -0.998 -6.942 0.572 92 H HIS 16 H HIS 16 -1.867 -5.038 1.310 93 HA HIS 16 HA HIS 16 -4.082 -5.945 3.091 94 HB2 HIS 16 2HB HIS 16 -2.505 -5.437 4.855 95 HB3 HIS 16 1HB HIS 16 -1.664 -6.338 3.599 96 HD1 HIS 16 1HD HIS 16 -0.102 -4.500 5.542 97 HD2 HIS 16 2HD HIS 16 -1.427 -3.307 1.788 98 HE1 HIS 16 1HE HIS 16 1.432 -2.639 4.778 99 H ALA 17 H ALA 17 -3.140 -3.128 1.353 100 HA ALA 17 HA ALA 17 -4.679 -1.387 3.250 101 HB1 ALA 17 3HB ALA 17 -3.067 -0.230 1.030 102 HB2 ALA 17 1HB ALA 17 -2.161 -1.123 2.251 103 HB3 ALA 17 2HB ALA 17 -3.155 0.252 2.725 104 H ARG 18 H ARG 18 -6.702 -0.851 2.592 105 HA ARG 18 HA ARG 18 -7.475 -1.221 -0.250 106 HB2 ARG 18 2HB ARG 18 -9.745 -1.269 0.689 107 HB3 ARG 18 1HB ARG 18 -8.696 -2.374 1.575 108 HG2 ARG 18 2HG ARG 18 -8.324 -0.168 3.081 109 HG3 ARG 18 1HG ARG 18 -9.932 0.195 2.453 110 HD2 ARG 18 2HD ARG 18 -10.587 -1.079 4.275 111 HD3 ARG 18 1HD ARG 18 -10.290 -2.409 3.140 112 HE ARG 18 HE ARG 18 -7.783 -2.048 4.155 113 HH11 ARG 18 1HH2 ARG 18 -10.044 -4.040 5.068 114 HH12 ARG 18 2HH2 ARG 18 -9.797 -3.949 6.775 115 HH21 ARG 18 1HH1 ARG 18 -7.849 -1.126 6.598 116 HH22 ARG 18 2HH1 ARG 18 -8.554 -2.317 7.634 117 H CYS 19 H CYS 19 -6.093 1.325 1.033 118 HA CYS 19 HA CYS 19 -8.174 3.387 0.584 119 HB2 CYS 19 2HB CYS 19 -6.358 4.887 1.372 120 HB3 CYS 19 1HB CYS 19 -6.609 3.539 2.472 121 H CYS 20 H CYS 20 -5.583 1.924 -1.245 122 HA CYS 20 HA CYS 20 -5.185 4.188 -3.061 123 HB2 CYS 20 2HB CYS 20 -3.981 1.660 -2.470 124 HB3 CYS 20 1HB CYS 20 -4.348 1.699 -4.194 125 HN1 NH2 21 H2 NH2 21 -7.658 3.628 -5.482 126 HN2 NH2 21 H1 NH2 21 -6.593 4.705 -4.724 Start of MODEL 10 1 H1 PCA 1 1HT PCA 1 -2.819 5.571 7.668 2 H2 PCA 1 2HT PCA 1 -2.633 6.465 6.230 3 HA PCA 1 HA PCA 1 -0.544 5.396 7.631 4 HB2 PCA 1 1HB PCA 1 -0.719 3.140 7.247 5 HB3 PCA 1 2HB PCA 1 -0.222 3.503 5.585 6 HG2 PCA 1 1HG PCA 1 -2.758 2.556 6.479 7 HG3 PCA 1 2HG PCA 1 -2.311 3.056 4.832 8 H ASN 2 H ASN 2 1.506 5.262 6.023 9 HA ASN 2 HA ASN 2 1.232 7.564 4.181 10 HB2 ASN 2 2HB ASN 2 3.109 6.945 5.962 11 HB3 ASN 2 1HB ASN 2 3.783 6.050 4.599 12 HD21 ASN 2 1HD2 ASN 2 5.391 7.363 3.707 13 HD22 ASN 2 2HD2 ASN 2 5.208 9.015 3.370 14 H CYS 3 H CYS 3 0.269 4.657 3.585 15 HA CYS 3 HA CYS 3 1.881 3.726 1.354 16 HB2 CYS 3 2HB CYS 3 -0.095 2.681 2.925 17 HB3 CYS 3 1HB CYS 3 -1.000 3.038 1.451 18 H CYS 4 H CYS 4 -0.865 5.927 1.656 19 HA CYS 4 HA CYS 4 -1.185 6.112 -1.282 20 HB2 CYS 4 2HB CYS 4 -2.558 7.347 1.121 21 HB3 CYS 4 1HB CYS 4 -3.014 7.706 -0.543 22 H ASN 5 H ASN 5 0.658 7.722 1.130 23 HA ASN 5 HA ASN 5 0.831 10.241 -0.459 24 HB2 ASN 5 2HB ASN 5 0.589 9.859 2.199 25 HB3 ASN 5 1HB ASN 5 2.346 9.774 2.082 26 HD21 ASN 5 1HD2 ASN 5 -0.444 11.903 1.389 27 HD22 ASN 5 2HD2 ASN 5 0.465 13.334 1.356 28 H GLY 6 H GLY 6 2.002 7.492 -1.099 29 HA2 GLY 6 2HA GLY 6 4.033 7.667 -2.684 30 HA3 GLY 6 1HA GLY 6 4.889 8.208 -1.242 31 H GLY 7 H GLY 7 2.423 5.645 -1.152 32 HA2 GLY 7 2HA GLY 7 4.642 3.667 -0.715 33 HA3 GLY 7 1HA GLY 7 3.237 3.708 0.344 34 H CYS 8 H CYS 8 2.613 4.343 -3.004 35 HA CYS 8 HA CYS 8 1.320 1.655 -3.241 36 HB2 CYS 8 2HB CYS 8 0.458 4.255 -3.675 37 HB3 CYS 8 1HB CYS 8 0.792 3.670 -5.304 38 H SER 9 H SER 9 4.250 2.771 -3.918 39 HA SER 9 HA SER 9 4.708 2.432 -6.718 40 HB2 SER 9 2HB SER 9 6.158 3.165 -4.567 41 HB3 SER 9 1HB SER 9 6.739 1.514 -4.737 42 HG SER 9 HG SER 9 7.442 3.642 -6.139 43 H SER 10 H SER 10 4.400 0.091 -4.092 44 HA SER 10 HA SER 10 4.934 -2.145 -6.024 45 HB2 SER 10 2HB SER 10 5.795 -1.544 -3.345 46 HB3 SER 10 1HB SER 10 4.877 -3.049 -3.328 47 HG SER 10 HG SER 10 6.917 -3.631 -3.869 48 H LYS 11 H LYS 11 3.551 -3.993 -5.907 49 HA LYS 11 HA LYS 11 0.742 -3.487 -5.799 50 HB2 LYS 11 2HB LYS 11 0.584 -5.884 -6.208 51 HB3 LYS 11 1HB LYS 11 1.961 -5.238 -7.101 52 HG2 LYS 11 2HG LYS 11 3.376 -5.886 -5.035 53 HG3 LYS 11 1HG LYS 11 1.993 -6.867 -4.545 54 HD2 LYS 11 2HD LYS 11 2.547 -7.352 -7.333 55 HD3 LYS 11 1HD LYS 11 4.040 -7.532 -6.415 56 HE2 LYS 11 2HE LYS 11 1.951 -8.797 -4.911 57 HE3 LYS 11 1HE LYS 11 1.865 -9.383 -6.586 58 HZ1 LYS 11 3HZ LYS 11 4.207 -9.827 -6.574 59 HZ2 LYS 11 1HZ LYS 11 3.520 -10.605 -5.234 60 HZ3 LYS 11 2HZ LYS 11 4.387 -9.161 -5.020 61 H TRP 12 H TRP 12 2.914 -4.687 -3.270 62 HA TRP 12 HA TRP 12 1.107 -5.909 -1.497 63 HB2 TRP 12 2HB TRP 12 3.585 -5.817 -1.323 64 HB3 TRP 12 1HB TRP 12 3.476 -4.127 -0.830 65 HD1 TRP 12 HD TRP 12 3.194 -3.690 1.658 66 HE1 TRP 12 1HE TRP 12 2.688 -5.140 3.728 67 HE3 TRP 12 3HE TRP 12 2.025 -8.138 -0.605 68 HZ2 TRP 12 2HZ TRP 12 1.858 -7.792 4.351 69 HZ3 TRP 12 3HZ TRP 12 1.391 -10.094 0.750 70 HH2 TRP 12 HH TRP 12 1.301 -9.937 3.222 71 H CYS 13 H CYS 13 1.631 -2.400 -1.945 72 HA CYS 13 HA CYS 13 0.422 -1.383 0.364 73 HB2 CYS 13 2HB CYS 13 1.463 -0.102 -1.535 74 HB3 CYS 13 1HB CYS 13 -0.020 -0.356 -2.456 75 H ARG 14 H ARG 14 -1.302 -2.374 -2.615 76 HA ARG 14 HA ARG 14 -3.922 -1.953 -1.368 77 HB2 ARG 14 2HB ARG 14 -3.436 -1.611 -3.790 78 HB3 ARG 14 1HB ARG 14 -3.094 -3.334 -3.944 79 HG2 ARG 14 2HG ARG 14 -5.376 -3.006 -4.661 80 HG3 ARG 14 1HG ARG 14 -5.435 -3.791 -3.085 81 HD2 ARG 14 2HD ARG 14 -5.434 -0.808 -3.080 82 HD3 ARG 14 1HD ARG 14 -6.916 -1.611 -3.637 83 HE ARG 14 HE ARG 14 -5.774 -1.795 -0.921 84 HH11 ARG 14 1HH2 ARG 14 -8.705 -1.444 -1.807 85 HH12 ARG 14 2HH2 ARG 14 -9.351 -2.971 -1.326 86 HH21 ARG 14 1HH1 ARG 14 -6.235 -4.423 -0.946 87 HH22 ARG 14 2HH1 ARG 14 -7.947 -4.660 -0.824 88 H ASP 15 H ASP 15 -1.665 -4.577 -1.635 89 HA ASP 15 HA ASP 15 -3.259 -6.899 -1.440 90 HB2 ASP 15 2HB ASP 15 -0.610 -6.161 -1.371 91 HB3 ASP 15 1HB ASP 15 -0.864 -6.708 0.279 92 H HIS 16 H HIS 16 -1.893 -4.963 1.218 93 HA HIS 16 HA HIS 16 -3.832 -6.189 3.129 94 HB2 HIS 16 2HB HIS 16 -2.038 -5.750 4.761 95 HB3 HIS 16 1HB HIS 16 -1.354 -6.570 3.356 96 HD1 HIS 16 1HD HIS 16 -1.617 -3.115 4.880 97 HD2 HIS 16 2HD HIS 16 0.462 -5.097 1.880 98 HE1 HIS 16 1HE HIS 16 0.119 -1.498 3.996 99 H ALA 17 H ALA 17 -2.816 -3.135 1.750 100 HA ALA 17 HA ALA 17 -4.344 -1.637 3.831 101 HB1 ALA 17 3HB ALA 17 -1.835 -1.309 2.662 102 HB2 ALA 17 1HB ALA 17 -2.699 -0.096 3.608 103 HB3 ALA 17 2HB ALA 17 -2.830 -0.102 1.849 104 H ARG 18 H ARG 18 -6.351 -0.953 3.311 105 HA ARG 18 HA ARG 18 -7.372 -1.065 0.562 106 HB2 ARG 18 2HB ARG 18 -9.484 -0.499 1.672 107 HB3 ARG 18 1HB ARG 18 -8.641 -1.748 2.596 108 HG2 ARG 18 2HG ARG 18 -7.642 0.635 3.669 109 HG3 ARG 18 1HG ARG 18 -9.349 0.988 3.391 110 HD2 ARG 18 2HD ARG 18 -9.760 -0.099 5.327 111 HD3 ARG 18 1HD ARG 18 -9.354 -1.598 4.463 112 HE ARG 18 HE ARG 18 -6.932 -0.229 5.313 113 HH11 ARG 18 1HH2 ARG 18 -7.686 -3.191 5.501 114 HH12 ARG 18 2HH2 ARG 18 -7.644 -3.411 7.215 115 HH21 ARG 18 1HH1 ARG 18 -7.669 -0.029 7.895 116 HH22 ARG 18 2HH1 ARG 18 -7.612 -1.620 8.569 117 H CYS 19 H CYS 19 -5.673 1.327 2.290 118 HA CYS 19 HA CYS 19 -6.995 3.754 1.593 119 HB2 CYS 19 2HB CYS 19 -5.128 3.569 3.177 120 HB3 CYS 19 1HB CYS 19 -4.040 3.119 1.863 121 H CYS 20 H CYS 20 -4.558 1.903 -0.269 122 HA CYS 20 HA CYS 20 -4.593 3.807 -2.507 123 HB2 CYS 20 2HB CYS 20 -3.133 1.438 -1.621 124 HB3 CYS 20 1HB CYS 20 -3.469 1.372 -3.349 125 HN1 NH2 21 H2 NH2 21 -7.742 2.230 -3.595 126 HN2 NH2 21 H1 NH2 21 -7.224 3.405 -2.484 Start of MODEL 11 1 H1 PCA 1 1HT PCA 1 6.385 9.540 5.840 2 H2 PCA 1 2HT PCA 1 6.270 7.992 6.539 3 HA PCA 1 HA PCA 1 5.317 8.893 3.950 4 HB2 PCA 1 1HB PCA 1 6.674 7.642 2.625 5 HB3 PCA 1 2HB PCA 1 6.381 6.203 3.619 6 HG2 PCA 1 1HG PCA 1 8.718 7.858 3.555 7 HG3 PCA 1 2HG PCA 1 8.403 6.456 4.598 8 H ASN 2 H ASN 2 3.625 7.298 3.219 9 HA ASN 2 HA ASN 2 2.685 5.386 5.315 10 HB2 ASN 2 2HB ASN 2 1.646 7.555 5.787 11 HB3 ASN 2 1HB ASN 2 1.140 7.710 4.110 12 HD21 ASN 2 1HD2 ASN 2 0.229 6.451 7.185 13 HD22 ASN 2 2HD2 ASN 2 -1.151 5.613 6.665 14 H CYS 3 H CYS 3 1.196 3.776 4.406 15 HA CYS 3 HA CYS 3 1.780 2.952 1.717 16 HB2 CYS 3 2HB CYS 3 1.173 1.436 3.534 17 HB3 CYS 3 1HB CYS 3 -0.423 2.175 3.649 18 H CYS 4 H CYS 4 -0.886 4.903 3.015 19 HA CYS 4 HA CYS 4 -2.111 4.943 0.267 20 HB2 CYS 4 2HB CYS 4 -3.175 4.338 2.730 21 HB3 CYS 4 1HB CYS 4 -3.615 6.036 2.550 22 H ASN 5 H ASN 5 -0.271 6.911 2.350 23 HA ASN 5 HA ASN 5 -1.463 9.422 1.277 24 HB2 ASN 5 2HB ASN 5 -0.567 8.720 3.760 25 HB3 ASN 5 1HB ASN 5 0.877 9.487 3.100 26 HD21 ASN 5 1HD2 ASN 5 -2.224 10.117 4.461 27 HD22 ASN 5 2HD2 ASN 5 -2.241 11.786 4.181 28 H GLY 6 H GLY 6 0.224 7.392 -0.237 29 HA2 GLY 6 2HA GLY 6 1.429 8.428 -2.253 30 HA3 GLY 6 1HA GLY 6 2.466 9.184 -1.049 31 H GLY 7 H GLY 7 1.259 5.888 -0.673 32 HA2 GLY 7 2HA GLY 7 4.001 4.876 -1.323 33 HA3 GLY 7 1HA GLY 7 3.168 4.359 0.140 34 H CYS 8 H CYS 8 2.270 4.711 -3.292 35 HA CYS 8 HA CYS 8 0.832 2.099 -3.111 36 HB2 CYS 8 2HB CYS 8 0.284 4.642 -4.152 37 HB3 CYS 8 1HB CYS 8 0.525 3.612 -5.560 38 H SER 9 H SER 9 3.891 2.877 -3.876 39 HA SER 9 HA SER 9 4.126 1.577 -6.502 40 HB2 SER 9 2HB SER 9 5.577 3.360 -4.945 41 HB3 SER 9 1HB SER 9 6.530 1.888 -4.870 42 HG SER 9 HG SER 9 7.204 2.765 -6.729 43 H SER 10 H SER 10 4.102 0.605 -3.165 44 HA SER 10 HA SER 10 5.596 -1.889 -3.580 45 HB2 SER 10 2HB SER 10 4.363 -2.087 -1.162 46 HB3 SER 10 1HB SER 10 5.882 -1.235 -1.405 47 HG SER 10 HG SER 10 4.353 0.086 -0.334 48 H LYS 11 H LYS 11 4.687 -3.803 -4.134 49 HA LYS 11 HA LYS 11 2.031 -4.073 -5.104 50 HB2 LYS 11 2HB LYS 11 4.144 -5.462 -5.527 51 HB3 LYS 11 1HB LYS 11 3.772 -6.300 -4.019 52 HG2 LYS 11 2HG LYS 11 1.364 -6.527 -5.136 53 HG3 LYS 11 1HG LYS 11 2.293 -6.341 -6.625 54 HD2 LYS 11 2HD LYS 11 3.371 -8.252 -4.605 55 HD3 LYS 11 1HD LYS 11 1.907 -8.740 -5.458 56 HE2 LYS 11 2HE LYS 11 3.153 -9.295 -7.262 57 HE3 LYS 11 1HE LYS 11 3.723 -7.616 -7.377 58 HZ1 LYS 11 3HZ LYS 11 5.264 -8.169 -5.486 59 HZ2 LYS 11 1HZ LYS 11 5.635 -8.931 -6.955 60 HZ3 LYS 11 2HZ LYS 11 4.862 -9.803 -5.720 61 H TRP 12 H TRP 12 3.383 -5.182 -1.964 62 HA TRP 12 HA TRP 12 1.072 -6.414 -0.895 63 HB2 TRP 12 2HB TRP 12 3.346 -6.492 0.065 64 HB3 TRP 12 1HB TRP 12 3.230 -4.774 0.465 65 HD1 TRP 12 HD TRP 12 2.320 -4.225 2.776 66 HE1 TRP 12 1HE TRP 12 1.107 -5.513 4.643 67 HE3 TRP 12 3HE TRP 12 1.401 -8.612 0.358 68 HZ2 TRP 12 2HZ TRP 12 -0.121 -8.048 5.033 69 HZ3 TRP 12 3HZ TRP 12 0.186 -10.445 1.497 70 HH2 TRP 12 HH TRP 12 -0.582 -10.158 3.836 71 H CYS 13 H CYS 13 1.947 -2.957 -0.865 72 HA CYS 13 HA CYS 13 0.031 -1.922 0.894 73 HB2 CYS 13 2HB CYS 13 1.628 -0.999 -1.356 74 HB3 CYS 13 1HB CYS 13 0.094 -0.135 -1.249 75 H ARG 14 H ARG 14 -0.515 -2.701 -2.557 76 HA ARG 14 HA ARG 14 -3.323 -1.902 -2.467 77 HB2 ARG 14 2HB ARG 14 -1.978 -1.804 -4.499 78 HB3 ARG 14 1HB ARG 14 -1.648 -3.532 -4.406 79 HG2 ARG 14 2HG ARG 14 -3.457 -2.936 -6.055 80 HG3 ARG 14 1HG ARG 14 -3.975 -4.066 -4.805 81 HD2 ARG 14 2HD ARG 14 -5.707 -2.353 -5.072 82 HD3 ARG 14 1HD ARG 14 -4.901 -2.101 -3.508 83 HE ARG 14 HE ARG 14 -3.958 -0.083 -4.376 84 HH11 ARG 14 1HH1 ARG 14 -6.287 0.193 -6.134 85 HH12 ARG 14 2HH1 ARG 14 -5.569 0.350 -7.695 86 HH21 ARG 14 1HH2 ARG 14 -2.527 -0.881 -6.670 87 HH22 ARG 14 2HH2 ARG 14 -3.439 -0.261 -7.995 88 H ASP 15 H ASP 15 -1.564 -4.793 -1.657 89 HA ASP 15 HA ASP 15 -3.582 -6.810 -2.044 90 HB2 ASP 15 2HB ASP 15 -0.951 -6.631 -1.332 91 HB3 ASP 15 1HB ASP 15 -1.679 -6.992 0.229 92 H HIS 16 H HIS 16 -2.503 -5.294 0.989 93 HA HIS 16 HA HIS 16 -5.019 -6.090 2.352 94 HB2 HIS 16 2HB HIS 16 -3.682 -5.567 4.363 95 HB3 HIS 16 1HB HIS 16 -2.741 -6.581 3.271 96 HD1 HIS 16 1HD HIS 16 -3.039 -2.981 4.381 97 HD2 HIS 16 2HD HIS 16 -0.492 -5.420 2.177 98 HE1 HIS 16 1HE HIS 16 -1.000 -1.593 3.809 99 H ALA 17 H ALA 17 -3.365 -3.177 1.226 100 HA ALA 17 HA ALA 17 -5.366 -1.445 2.632 101 HB1 ALA 17 3HB ALA 17 -3.544 -0.110 2.875 102 HB2 ALA 17 1HB ALA 17 -3.313 -0.064 1.128 103 HB3 ALA 17 2HB ALA 17 -2.572 -1.349 2.080 104 H ARG 18 H ARG 18 -7.219 -1.407 1.351 105 HA ARG 18 HA ARG 18 -7.055 -1.289 -1.593 106 HB2 ARG 18 2HB ARG 18 -9.252 -1.377 0.482 107 HB3 ARG 18 1HB ARG 18 -9.604 -1.219 -1.239 108 HG2 ARG 18 2HG ARG 18 -9.137 -3.393 -1.643 109 HG3 ARG 18 1HG ARG 18 -7.660 -3.338 -0.681 110 HD2 ARG 18 2HD ARG 18 -10.162 -3.199 0.904 111 HD3 ARG 18 1HD ARG 18 -9.893 -4.740 0.060 112 HE ARG 18 HE ARG 18 -7.536 -3.643 1.486 113 HH11 ARG 18 1HH2 ARG 18 -9.651 -4.286 3.457 114 HH12 ARG 18 2HH2 ARG 18 -9.292 -5.936 3.828 115 HH21 ARG 18 1HH1 ARG 18 -7.294 -6.344 1.058 116 HH22 ARG 18 2HH1 ARG 18 -7.965 -7.107 2.455 117 H CYS 19 H CYS 19 -7.243 1.038 0.985 118 HA CYS 19 HA CYS 19 -8.736 3.136 -0.239 119 HB2 CYS 19 2HB CYS 19 -7.564 4.547 1.377 120 HB3 CYS 19 1HB CYS 19 -8.005 3.012 2.122 121 H CYS 20 H CYS 20 -5.522 1.958 -0.941 122 HA CYS 20 HA CYS 20 -4.731 4.419 -2.406 123 HB2 CYS 20 2HB CYS 20 -3.297 2.773 -0.926 124 HB3 CYS 20 1HB CYS 20 -3.230 1.804 -2.400 125 HN1 NH2 21 H2 NH2 21 -6.263 3.146 -5.392 126 HN2 NH2 21 H1 NH2 21 -6.433 4.273 -4.137 Start of MODEL 12 1 H1 PCA 1 1HT PCA 1 5.806 7.812 7.327 2 H2 PCA 1 2HT PCA 1 4.280 7.211 7.781 3 HA PCA 1 HA PCA 1 5.492 6.917 5.287 4 HB2 PCA 1 1HB PCA 1 6.788 5.055 5.530 5 HB3 PCA 1 2HB PCA 1 5.322 4.135 5.903 6 HG2 PCA 1 1HG PCA 1 7.436 4.863 7.683 7 HG3 PCA 1 2HG PCA 1 5.922 4.011 8.071 8 H ASN 2 H ASN 2 3.389 7.613 4.709 9 HA ASN 2 HA ASN 2 1.063 5.903 5.473 10 HB2 ASN 2 2HB ASN 2 1.337 8.610 4.113 11 HB3 ASN 2 1HB ASN 2 -0.202 7.841 4.502 12 HD21 ASN 2 1HD2 ASN 2 -1.043 8.680 6.409 13 HD22 ASN 2 2HD2 ASN 2 -0.122 9.153 7.753 14 H CYS 3 H CYS 3 0.675 4.236 4.106 15 HA CYS 3 HA CYS 3 1.697 3.755 1.531 16 HB2 CYS 3 2HB CYS 3 0.067 2.463 3.338 17 HB3 CYS 3 1HB CYS 3 -1.026 2.729 1.980 18 H CYS 4 H CYS 4 -1.404 5.337 2.314 19 HA CYS 4 HA CYS 4 -2.012 5.700 -0.546 20 HB2 CYS 4 2HB CYS 4 -3.301 6.422 2.085 21 HB3 CYS 4 1HB CYS 4 -3.963 6.992 0.554 22 H ASN 5 H ASN 5 -0.124 7.442 1.677 23 HA ASN 5 HA ASN 5 -0.674 10.063 0.347 24 HB2 ASN 5 2HB ASN 5 0.001 9.204 2.955 25 HB3 ASN 5 1HB ASN 5 1.417 10.070 2.364 26 HD21 ASN 5 1HD2 ASN 5 0.637 12.219 1.062 27 HD22 ASN 5 2HD2 ASN 5 -0.513 13.139 1.903 28 H GLY 6 H GLY 6 0.801 7.625 -0.776 29 HA2 GLY 6 2HA GLY 6 2.398 8.199 -2.688 30 HA3 GLY 6 1HA GLY 6 3.397 8.930 -1.437 31 H GLY 7 H GLY 7 1.624 5.884 -0.941 32 HA2 GLY 7 2HA GLY 7 4.278 4.473 -0.990 33 HA3 GLY 7 1HA GLY 7 3.109 4.184 0.291 34 H CYS 8 H CYS 8 2.374 4.544 -3.169 35 HA CYS 8 HA CYS 8 1.169 1.798 -3.095 36 HB2 CYS 8 2HB CYS 8 0.263 4.301 -3.922 37 HB3 CYS 8 1HB CYS 8 0.648 3.480 -5.432 38 H SER 9 H SER 9 4.096 2.925 -3.820 39 HA SER 9 HA SER 9 4.603 2.132 -6.545 40 HB2 SER 9 2HB SER 9 5.914 3.392 -4.480 41 HB3 SER 9 1HB SER 9 6.764 1.856 -4.557 42 HG SER 9 HG SER 9 7.325 3.810 -6.024 43 H SER 10 H SER 10 4.350 0.341 -3.539 44 HA SER 10 HA SER 10 5.435 -2.116 -4.847 45 HB2 SER 10 2HB SER 10 5.468 -0.953 -2.203 46 HB3 SER 10 1HB SER 10 4.801 -2.583 -2.147 47 HG SER 10 HG SER 10 7.357 -1.782 -2.551 48 H LYS 11 H LYS 11 4.201 -4.024 -4.840 49 HA LYS 11 HA LYS 11 1.375 -3.771 -5.306 50 HB2 LYS 11 2HB LYS 11 3.421 -5.930 -5.114 51 HB3 LYS 11 1HB LYS 11 1.727 -6.416 -5.027 52 HG2 LYS 11 2HG LYS 11 1.242 -5.366 -7.157 53 HG3 LYS 11 1HG LYS 11 2.850 -4.639 -7.218 54 HD2 LYS 11 2HD LYS 11 3.790 -7.005 -7.158 55 HD3 LYS 11 1HD LYS 11 2.142 -7.576 -7.431 56 HE2 LYS 11 2HE LYS 11 2.109 -5.972 -9.466 57 HE3 LYS 11 1HE LYS 11 3.874 -5.905 -9.273 58 HZ1 LYS 11 3HZ LYS 11 3.398 -7.730 -10.691 59 HZ2 LYS 11 1HZ LYS 11 2.196 -8.324 -9.659 60 HZ3 LYS 11 2HZ LYS 11 3.826 -8.388 -9.188 61 H TRP 12 H TRP 12 3.200 -4.709 -2.393 62 HA TRP 12 HA TRP 12 1.190 -5.978 -0.876 63 HB2 TRP 12 2HB TRP 12 3.586 -5.722 -0.286 64 HB3 TRP 12 1HB TRP 12 3.318 -4.008 0.032 65 HD1 TRP 12 HD TRP 12 2.649 -3.399 2.404 66 HE1 TRP 12 1HE TRP 12 1.826 -4.681 4.480 67 HE3 TRP 12 3HE TRP 12 2.005 -8.036 0.372 68 HZ2 TRP 12 2HZ TRP 12 0.988 -7.303 5.184 69 HZ3 TRP 12 3HZ TRP 12 1.181 -9.916 1.776 70 HH2 TRP 12 HH TRP 12 0.664 -9.549 4.181 71 H CYS 13 H CYS 13 1.741 -2.456 -1.247 72 HA CYS 13 HA CYS 13 -0.050 -1.436 0.651 73 HB2 CYS 13 2HB CYS 13 1.472 -0.270 -1.107 74 HB3 CYS 13 1HB CYS 13 0.064 -0.348 -2.163 75 H ARG 14 H ARG 14 -0.909 -2.626 -2.624 76 HA ARG 14 HA ARG 14 -3.764 -2.086 -2.230 77 HB2 ARG 14 2HB ARG 14 -2.064 -2.379 -4.361 78 HB3 ARG 14 1HB ARG 14 -2.861 -3.951 -4.353 79 HG2 ARG 14 2HG ARG 14 -4.504 -1.443 -4.084 80 HG3 ARG 14 1HG ARG 14 -3.946 -1.948 -5.676 81 HD2 ARG 14 2HD ARG 14 -5.821 -3.255 -5.708 82 HD3 ARG 14 1HD ARG 14 -4.924 -4.315 -4.598 83 HE ARG 14 HE ARG 14 -6.040 -3.251 -2.725 84 HH11 ARG 14 1HH1 ARG 14 -6.373 -0.513 -3.683 85 HH12 ARG 14 2HH1 ARG 14 -8.065 -0.436 -4.051 86 HH21 ARG 14 1HH2 ARG 14 -8.458 -3.845 -4.117 87 HH22 ARG 14 2HH2 ARG 14 -9.238 -2.316 -4.306 88 H ASP 15 H ASP 15 -1.593 -4.685 -1.514 89 HA ASP 15 HA ASP 15 -3.334 -6.947 -1.594 90 HB2 ASP 15 2HB ASP 15 -0.676 -6.272 -1.072 91 HB3 ASP 15 1HB ASP 15 -1.246 -6.881 0.471 92 H HIS 16 H HIS 16 -2.252 -4.986 1.172 93 HA HIS 16 HA HIS 16 -4.477 -6.048 2.847 94 HB2 HIS 16 2HB HIS 16 -2.976 -5.372 4.685 95 HB3 HIS 16 1HB HIS 16 -2.073 -6.312 3.501 96 HD1 HIS 16 1HD HIS 16 -2.558 -2.718 4.611 97 HD2 HIS 16 2HD HIS 16 -0.076 -4.971 2.153 98 HE1 HIS 16 1HE HIS 16 -0.726 -1.182 3.806 99 H ALA 17 H ALA 17 -3.215 -3.035 1.463 100 HA ALA 17 HA ALA 17 -5.174 -1.462 3.078 101 HB1 ALA 17 3HB ALA 17 -3.353 -0.082 1.219 102 HB2 ALA 17 1HB ALA 17 -2.533 -1.103 2.412 103 HB3 ALA 17 2HB ALA 17 -3.605 0.184 2.943 104 H ARG 18 H ARG 18 -7.153 -1.629 2.047 105 HA ARG 18 HA ARG 18 -7.554 -1.762 -0.802 106 HB2 ARG 18 2HB ARG 18 -9.932 -1.427 -0.148 107 HB3 ARG 18 1HB ARG 18 -9.133 -2.619 0.876 108 HG2 ARG 18 2HG ARG 18 -8.621 -0.360 2.305 109 HG3 ARG 18 1HG ARG 18 -10.152 0.089 1.559 110 HD2 ARG 18 2HD ARG 18 -11.136 -1.079 3.242 111 HD3 ARG 18 1HD ARG 18 -10.592 -2.541 2.391 112 HE ARG 18 HE ARG 18 -8.338 -1.709 3.823 113 HH11 ARG 18 1HH2 ARG 18 -10.847 -3.773 4.219 114 HH12 ARG 18 2HH2 ARG 18 -10.837 -3.768 5.945 115 HH21 ARG 18 1HH1 ARG 18 -8.628 -1.150 6.193 116 HH22 ARG 18 2HH1 ARG 18 -9.582 -2.295 7.062 117 H CYS 19 H CYS 19 -7.185 0.970 1.386 118 HA CYS 19 HA CYS 19 -8.479 3.052 -0.021 119 HB2 CYS 19 2HB CYS 19 -7.665 3.614 2.084 120 HB3 CYS 19 1HB CYS 19 -6.122 2.809 1.818 121 H CYS 20 H CYS 20 -5.336 1.549 -0.715 122 HA CYS 20 HA CYS 20 -4.650 3.568 -2.751 123 HB2 CYS 20 2HB CYS 20 -3.296 1.669 -1.208 124 HB3 CYS 20 1HB CYS 20 -3.202 1.031 -2.850 125 HN1 NH2 21 H2 NH2 21 -6.457 2.073 -5.412 126 HN2 NH2 21 H1 NH2 21 -6.180 3.472 -4.495 Start of MODEL 13 1 H1 PCA 1 1HT PCA 1 5.156 6.412 7.854 2 H2 PCA 1 2HT PCA 1 4.913 5.396 6.513 3 HA PCA 1 HA PCA 1 3.784 8.015 7.051 4 HB2 PCA 1 1HB PCA 1 4.691 9.147 5.289 5 HB3 PCA 1 2HB PCA 1 4.381 7.793 4.189 6 HG2 PCA 1 1HG PCA 1 6.862 8.557 5.434 7 HG3 PCA 1 2HG PCA 1 6.560 7.221 4.303 8 H ASN 2 H ASN 2 1.848 8.240 5.496 9 HA ASN 2 HA ASN 2 0.176 5.907 5.576 10 HB2 ASN 2 2HB ASN 2 0.123 8.650 4.358 11 HB3 ASN 2 1HB ASN 2 -1.122 7.492 3.899 12 HD21 ASN 2 1HD2 ASN 2 0.266 9.153 6.774 13 HD22 ASN 2 2HD2 ASN 2 -1.104 8.913 7.741 14 H CYS 3 H CYS 3 -0.031 4.243 4.122 15 HA CYS 3 HA CYS 3 1.730 3.821 1.914 16 HB2 CYS 3 2HB CYS 3 0.038 2.295 3.334 17 HB3 CYS 3 1HB CYS 3 -0.983 2.567 1.924 18 H CYS 4 H CYS 4 -1.473 5.344 2.036 19 HA CYS 4 HA CYS 4 -1.638 5.511 -0.912 20 HB2 CYS 4 2HB CYS 4 -3.349 5.951 1.451 21 HB3 CYS 4 1HB CYS 4 -3.642 7.085 0.136 22 H ASN 5 H ASN 5 -0.103 7.346 1.490 23 HA ASN 5 HA ASN 5 -0.369 9.896 -0.048 24 HB2 ASN 5 2HB ASN 5 -0.613 9.436 2.583 25 HB3 ASN 5 1HB ASN 5 1.135 9.644 2.534 26 HD21 ASN 5 1HD2 ASN 5 0.589 11.677 3.852 27 HD22 ASN 5 2HD2 ASN 5 0.163 13.078 2.998 28 H GLY 6 H GLY 6 1.285 7.398 -0.686 29 HA2 GLY 6 2HA GLY 6 3.305 8.031 -2.211 30 HA3 GLY 6 1HA GLY 6 4.010 8.583 -0.700 31 H GLY 7 H GLY 7 2.005 5.625 -0.849 32 HA2 GLY 7 2HA GLY 7 4.530 4.013 -0.668 33 HA3 GLY 7 1HA GLY 7 3.305 3.840 0.581 34 H CYS 8 H CYS 8 2.234 4.327 -2.731 35 HA CYS 8 HA CYS 8 1.239 1.500 -2.697 36 HB2 CYS 8 2HB CYS 8 -0.004 3.922 -3.109 37 HB3 CYS 8 1HB CYS 8 0.209 3.326 -4.752 38 H SER 9 H SER 9 3.922 2.797 -3.805 39 HA SER 9 HA SER 9 3.974 2.216 -6.642 40 HB2 SER 9 2HB SER 9 5.625 3.452 -4.906 41 HB3 SER 9 1HB SER 9 6.405 1.883 -4.936 42 HG SER 9 HG SER 9 6.211 3.819 -6.901 43 H SER 10 H SER 10 4.399 0.272 -3.743 44 HA SER 10 HA SER 10 5.274 -2.113 -5.289 45 HB2 SER 10 2HB SER 10 5.555 -1.067 -2.632 46 HB3 SER 10 1HB SER 10 4.816 -2.665 -2.538 47 HG SER 10 HG SER 10 7.279 -2.332 -2.702 48 H LYS 11 H LYS 11 4.106 -4.060 -5.209 49 HA LYS 11 HA LYS 11 1.253 -3.862 -5.508 50 HB2 LYS 11 2HB LYS 11 2.712 -5.488 -6.659 51 HB3 LYS 11 1HB LYS 11 3.093 -6.253 -5.116 52 HG2 LYS 11 2HG LYS 11 0.238 -6.082 -5.352 53 HG3 LYS 11 1HG LYS 11 0.874 -6.786 -6.841 54 HD2 LYS 11 2HD LYS 11 2.201 -7.847 -4.458 55 HD3 LYS 11 1HD LYS 11 0.465 -8.151 -4.438 56 HE2 LYS 11 2HE LYS 11 0.542 -9.322 -6.521 57 HE3 LYS 11 1HE LYS 11 2.187 -8.752 -6.864 58 HZ1 LYS 11 3HZ LYS 11 3.075 -10.051 -5.146 59 HZ2 LYS 11 1HZ LYS 11 1.925 -11.082 -5.847 60 HZ3 LYS 11 2HZ LYS 11 1.570 -10.278 -4.399 61 H TRP 12 H TRP 12 3.267 -4.864 -2.756 62 HA TRP 12 HA TRP 12 1.388 -6.192 -1.132 63 HB2 TRP 12 2HB TRP 12 3.800 -5.977 -0.702 64 HB3 TRP 12 1HB TRP 12 3.603 -4.257 -0.377 65 HD1 TRP 12 HD TRP 12 3.158 -3.609 2.042 66 HE1 TRP 12 1HE TRP 12 2.485 -4.848 4.195 67 HE3 TRP 12 3HE TRP 12 2.177 -8.237 0.137 68 HZ2 TRP 12 2HZ TRP 12 1.618 -7.431 4.995 69 HZ3 TRP 12 3HZ TRP 12 1.406 -10.051 1.630 70 HH2 TRP 12 HH TRP 12 1.119 -9.654 4.048 71 H CYS 13 H CYS 13 1.931 -2.651 -1.362 72 HA CYS 13 HA CYS 13 0.216 -1.744 0.664 73 HB2 CYS 13 2HB CYS 13 1.707 -0.424 -0.904 74 HB3 CYS 13 1HB CYS 13 0.407 -0.517 -2.092 75 H ARG 14 H ARG 14 -0.781 -2.504 -2.699 76 HA ARG 14 HA ARG 14 -3.575 -1.935 -2.230 77 HB2 ARG 14 2HB ARG 14 -2.427 -1.957 -4.426 78 HB3 ARG 14 1HB ARG 14 -2.190 -3.699 -4.280 79 HG2 ARG 14 2HG ARG 14 -4.133 -3.436 -5.627 80 HG3 ARG 14 1HG ARG 14 -4.723 -3.889 -4.032 81 HD2 ARG 14 2HD ARG 14 -4.432 -0.956 -4.538 82 HD3 ARG 14 1HD ARG 14 -5.749 -1.792 -5.385 83 HE ARG 14 HE ARG 14 -5.521 -1.485 -2.460 84 HH11 ARG 14 1HH1 ARG 14 -8.023 -1.359 -4.277 85 HH12 ARG 14 2HH1 ARG 14 -8.849 -2.782 -3.733 86 HH21 ARG 14 1HH2 ARG 14 -6.072 -4.085 -2.154 87 HH22 ARG 14 2HH2 ARG 14 -7.750 -4.316 -2.540 88 H ASP 15 H ASP 15 -1.593 -4.713 -1.498 89 HA ASP 15 HA ASP 15 -3.669 -6.734 -1.445 90 HB2 ASP 15 2HB ASP 15 -0.943 -6.591 -1.342 91 HB3 ASP 15 1HB ASP 15 -1.327 -6.925 0.347 92 H HIS 16 H HIS 16 -1.916 -5.200 1.240 93 HA HIS 16 HA HIS 16 -4.039 -5.955 3.157 94 HB2 HIS 16 2HB HIS 16 -2.301 -5.276 4.779 95 HB3 HIS 16 1HB HIS 16 -1.587 -6.306 3.540 96 HD1 HIS 16 1HD HIS 16 -2.036 -2.564 4.234 97 HD2 HIS 16 2HD HIS 16 0.476 -5.169 2.191 98 HE1 HIS 16 1HE HIS 16 -0.205 -1.156 3.206 99 H ALA 17 H ALA 17 -3.065 -3.143 1.351 100 HA ALA 17 HA ALA 17 -4.742 -1.382 3.118 101 HB1 ALA 17 3HB ALA 17 -2.087 -1.220 1.998 102 HB2 ALA 17 1HB ALA 17 -2.873 -0.112 3.128 103 HB3 ALA 17 2HB ALA 17 -3.053 0.121 1.391 104 H ARG 18 H ARG 18 -6.759 -1.428 2.121 105 HA ARG 18 HA ARG 18 -7.098 -1.484 -0.779 106 HB2 ARG 18 2HB ARG 18 -9.429 -1.569 -0.213 107 HB3 ARG 18 1HB ARG 18 -8.570 -2.517 0.998 108 HG2 ARG 18 2HG ARG 18 -8.597 0.108 2.014 109 HG3 ARG 18 1HG ARG 18 -10.209 -0.145 1.344 110 HD2 ARG 18 2HD ARG 18 -10.746 -1.381 3.156 111 HD3 ARG 18 1HD ARG 18 -9.458 -2.536 2.739 112 HE ARG 18 HE ARG 18 -7.871 -1.023 3.979 113 HH11 ARG 18 1HH2 ARG 18 -10.242 1.058 4.050 114 HH12 ARG 18 2HH2 ARG 18 -10.529 1.071 5.752 115 HH21 ARG 18 1HH1 ARG 18 -8.658 -1.766 6.340 116 HH22 ARG 18 2HH1 ARG 18 -9.644 -0.534 7.050 117 H CYS 19 H CYS 19 -6.502 1.075 1.443 118 HA CYS 19 HA CYS 19 -8.073 3.232 0.650 119 HB2 CYS 19 2HB CYS 19 -6.314 4.592 1.511 120 HB3 CYS 19 1HB CYS 19 -6.194 3.065 2.375 121 H CYS 20 H CYS 20 -5.418 1.821 -1.231 122 HA CYS 20 HA CYS 20 -5.259 3.996 -3.169 123 HB2 CYS 20 2HB CYS 20 -4.268 1.165 -2.926 124 HB3 CYS 20 1HB CYS 20 -4.152 1.985 -4.483 125 HN1 NH2 21 H2 NH2 21 -8.226 1.446 -4.338 126 HN2 NH2 21 H1 NH2 21 -7.462 1.241 -2.837 Start of MODEL 14 1 H1 PCA 1 1HT PCA 1 3.701 10.187 7.996 2 H2 PCA 1 2HT PCA 1 3.030 8.678 8.408 3 HA PCA 1 HA PCA 1 3.249 9.765 5.836 4 HB2 PCA 1 1HB PCA 1 5.299 9.048 5.123 5 HB3 PCA 1 2HB PCA 1 4.766 7.381 5.399 6 HG2 PCA 1 1HG PCA 1 6.653 8.917 6.923 7 HG3 PCA 1 2HG PCA 1 6.107 7.251 7.213 8 H ASN 2 H ASN 2 2.778 7.631 4.254 9 HA ASN 2 HA ASN 2 1.286 5.465 5.519 10 HB2 ASN 2 2HB ASN 2 -0.021 7.781 5.649 11 HB3 ASN 2 1HB ASN 2 -0.457 7.373 3.989 12 HD21 ASN 2 1HD2 ASN 2 -1.419 6.913 7.193 13 HD22 ASN 2 2HD2 ASN 2 -2.379 5.536 6.968 14 H CYS 3 H CYS 3 0.600 3.886 3.946 15 HA CYS 3 HA CYS 3 2.052 3.581 1.547 16 HB2 CYS 3 2HB CYS 3 0.272 2.123 3.012 17 HB3 CYS 3 1HB CYS 3 -0.705 2.496 1.594 18 H CYS 4 H CYS 4 -1.142 5.069 2.018 19 HA CYS 4 HA CYS 4 -1.402 5.675 -0.866 20 HB2 CYS 4 2HB CYS 4 -3.059 5.851 1.613 21 HB3 CYS 4 1HB CYS 4 -3.498 6.884 0.251 22 H ASN 5 H ASN 5 0.245 7.162 1.596 23 HA ASN 5 HA ASN 5 -0.365 9.951 0.754 24 HB2 ASN 5 2HB ASN 5 1.059 8.583 3.034 25 HB3 ASN 5 1HB ASN 5 1.413 10.276 2.689 26 HD21 ASN 5 1HD2 ASN 5 0.243 11.399 4.297 27 HD22 ASN 5 2HD2 ASN 5 -1.413 11.180 4.585 28 H GLY 6 H GLY 6 1.113 7.800 -0.828 29 HA2 GLY 6 2HA GLY 6 2.697 8.534 -2.617 30 HA3 GLY 6 1HA GLY 6 3.604 9.351 -1.350 31 H GLY 7 H GLY 7 2.240 6.107 -0.936 32 HA2 GLY 7 2HA GLY 7 4.938 4.904 -1.321 33 HA3 GLY 7 1HA GLY 7 4.209 4.761 0.272 34 H CYS 8 H CYS 8 2.782 4.468 -2.983 35 HA CYS 8 HA CYS 8 1.772 1.748 -2.195 36 HB2 CYS 8 2HB CYS 8 0.494 4.086 -2.998 37 HB3 CYS 8 1HB CYS 8 0.464 3.069 -4.433 38 H SER 9 H SER 9 4.358 2.553 -3.573 39 HA SER 9 HA SER 9 4.245 1.812 -6.359 40 HB2 SER 9 2HB SER 9 6.047 2.918 -4.633 41 HB3 SER 9 1HB SER 9 6.708 1.295 -4.801 42 HG SER 9 HG SER 9 7.346 2.969 -6.416 43 H SER 10 H SER 10 4.611 -0.056 -3.368 44 HA SER 10 HA SER 10 5.337 -2.534 -4.771 45 HB2 SER 10 2HB SER 10 4.533 -3.115 -2.158 46 HB3 SER 10 1HB SER 10 6.180 -2.828 -2.705 47 HG SER 10 HG SER 10 6.145 -1.021 -1.630 48 H LYS 11 H LYS 11 3.907 -3.923 -5.610 49 HA LYS 11 HA LYS 11 1.136 -3.537 -5.851 50 HB2 LYS 11 2HB LYS 11 1.137 -5.966 -6.496 51 HB3 LYS 11 1HB LYS 11 2.398 -5.019 -7.280 52 HG2 LYS 11 2HG LYS 11 3.915 -5.796 -5.315 53 HG3 LYS 11 1HG LYS 11 2.668 -7.008 -5.023 54 HD2 LYS 11 2HD LYS 11 4.094 -8.147 -6.483 55 HD3 LYS 11 1HD LYS 11 2.901 -7.481 -7.596 56 HE2 LYS 11 2HE LYS 11 4.377 -5.885 -8.443 57 HE3 LYS 11 1HE LYS 11 5.346 -5.843 -6.953 58 HZ1 LYS 11 3HZ LYS 11 5.132 -8.303 -8.611 59 HZ2 LYS 11 1HZ LYS 11 6.285 -7.937 -7.421 60 HZ3 LYS 11 2HZ LYS 11 6.324 -7.132 -8.912 61 H TRP 12 H TRP 12 2.848 -5.307 -3.270 62 HA TRP 12 HA TRP 12 0.666 -6.604 -2.027 63 HB2 TRP 12 2HB TRP 12 3.011 -6.952 -1.446 64 HB3 TRP 12 1HB TRP 12 3.136 -5.294 -0.859 65 HD1 TRP 12 HD TRP 12 2.670 -4.939 1.626 66 HE1 TRP 12 1HE TRP 12 1.637 -6.361 3.512 67 HE3 TRP 12 3HE TRP 12 0.913 -8.906 -1.082 68 HZ2 TRP 12 2HZ TRP 12 0.230 -8.818 3.844 69 HZ3 TRP 12 3HZ TRP 12 -0.288 -10.769 0.043 70 HH2 TRP 12 HH TRP 12 -0.631 -10.723 2.504 71 H CYS 13 H CYS 13 1.632 -3.181 -1.799 72 HA CYS 13 HA CYS 13 0.117 -2.413 0.464 73 HB2 CYS 13 2HB CYS 13 1.683 -0.969 -0.846 74 HB3 CYS 13 1HB CYS 13 0.482 -0.890 -2.135 75 H ARG 14 H ARG 14 -0.985 -2.788 -2.908 76 HA ARG 14 HA ARG 14 -3.718 -1.968 -2.375 77 HB2 ARG 14 2HB ARG 14 -2.164 -2.381 -4.570 78 HB3 ARG 14 1HB ARG 14 -3.111 -3.868 -4.582 79 HG2 ARG 14 2HG ARG 14 -4.620 -1.350 -4.102 80 HG3 ARG 14 1HG ARG 14 -3.970 -1.573 -5.726 81 HD2 ARG 14 2HD ARG 14 -5.945 -2.724 -6.024 82 HD3 ARG 14 1HD ARG 14 -5.011 -4.047 -5.291 83 HE ARG 14 HE ARG 14 -5.937 -3.324 -3.063 84 HH11 ARG 14 1HH1 ARG 14 -7.026 -0.703 -3.833 85 HH12 ARG 14 2HH1 ARG 14 -8.710 -1.049 -4.027 86 HH21 ARG 14 1HH2 ARG 14 -8.244 -4.453 -4.241 87 HH22 ARG 14 2HH2 ARG 14 -9.401 -3.172 -4.273 88 H ASP 15 H ASP 15 -1.983 -4.950 -1.838 89 HA ASP 15 HA ASP 15 -4.212 -6.791 -1.910 90 HB2 ASP 15 2HB ASP 15 -1.387 -6.734 -1.637 91 HB3 ASP 15 1HB ASP 15 -1.992 -7.503 -0.179 92 H HIS 16 H HIS 16 -2.298 -5.592 0.852 93 HA HIS 16 HA HIS 16 -4.527 -6.247 2.712 94 HB2 HIS 16 2HB HIS 16 -2.782 -6.042 4.387 95 HB3 HIS 16 1HB HIS 16 -2.174 -6.993 3.035 96 HD1 HIS 16 1HD HIS 16 -0.180 -5.562 4.863 97 HD2 HIS 16 2HD HIS 16 -1.662 -3.878 1.377 98 HE1 HIS 16 1HE HIS 16 1.538 -3.885 4.081 99 H ALA 17 H ALA 17 -3.375 -3.460 1.096 100 HA ALA 17 HA ALA 17 -4.577 -1.683 3.183 101 HB1 ALA 17 3HB ALA 17 -2.063 -1.704 2.116 102 HB2 ALA 17 1HB ALA 17 -2.835 -0.258 2.768 103 HB3 ALA 17 2HB ALA 17 -2.862 -0.565 1.033 104 H ARG 18 H ARG 18 -6.700 -1.493 2.539 105 HA ARG 18 HA ARG 18 -7.596 -1.412 -0.210 106 HB2 ARG 18 2HB ARG 18 -9.770 -0.921 0.861 107 HB3 ARG 18 1HB ARG 18 -8.936 -2.240 1.685 108 HG2 ARG 18 2HG ARG 18 -7.986 -0.044 3.051 109 HG3 ARG 18 1HG ARG 18 -9.633 0.458 2.668 110 HD2 ARG 18 2HD ARG 18 -10.340 -0.806 4.404 111 HD3 ARG 18 1HD ARG 18 -9.839 -2.243 3.487 112 HE ARG 18 HE ARG 18 -7.560 -1.973 4.525 113 HH11 ARG 18 1HH1 ARG 18 -9.697 -2.478 6.627 114 HH12 ARG 18 2HH1 ARG 18 -9.215 -1.354 7.846 115 HH21 ARG 18 1HH2 ARG 18 -7.176 0.432 5.730 116 HH22 ARG 18 2HH2 ARG 18 -7.790 0.298 7.339 117 H CYS 19 H CYS 19 -6.267 1.069 1.813 118 HA CYS 19 HA CYS 19 -7.676 3.384 0.947 119 HB2 CYS 19 2HB CYS 19 -5.857 4.553 1.860 120 HB3 CYS 19 1HB CYS 19 -5.823 3.022 2.728 121 H CYS 20 H CYS 20 -5.321 1.431 -0.783 122 HA CYS 20 HA CYS 20 -4.959 3.481 -2.906 123 HB2 CYS 20 2HB CYS 20 -3.479 1.319 -1.813 124 HB3 CYS 20 1HB CYS 20 -3.830 0.883 -3.484 125 HN1 NH2 21 H2 NH2 21 -7.582 2.205 -4.925 126 HN2 NH2 21 H1 NH2 21 -6.887 3.565 -4.188 Start of MODEL 15 1 H1 PCA 1 1HT PCA 1 4.639 10.113 4.563 2 H2 PCA 1 2HT PCA 1 3.476 9.593 5.694 3 HA PCA 1 HA PCA 1 5.660 8.111 4.540 4 HB2 PCA 1 1HB PCA 1 7.029 7.912 6.351 5 HB3 PCA 1 2HB PCA 1 5.661 7.483 7.390 6 HG2 PCA 1 1HG PCA 1 7.048 9.996 7.188 7 HG3 PCA 1 2HG PCA 1 5.719 9.549 8.281 8 H ASN 2 H ASN 2 3.044 7.861 3.939 9 HA ASN 2 HA ASN 2 2.178 5.376 5.385 10 HB2 ASN 2 2HB ASN 2 0.263 7.527 4.445 11 HB3 ASN 2 1HB ASN 2 -0.035 6.242 5.610 12 HD21 ASN 2 1HD2 ASN 2 0.458 6.683 7.804 13 HD22 ASN 2 2HD2 ASN 2 1.139 8.143 8.333 14 H CYS 3 H CYS 3 0.943 3.907 4.046 15 HA CYS 3 HA CYS 3 1.753 3.530 1.389 16 HB2 CYS 3 2HB CYS 3 0.654 1.866 2.839 17 HB3 CYS 3 1HB CYS 3 -0.862 2.761 2.723 18 H CYS 4 H CYS 4 -1.179 5.246 2.508 19 HA CYS 4 HA CYS 4 -1.948 5.881 -0.269 20 HB2 CYS 4 2HB CYS 4 -3.055 6.515 2.476 21 HB3 CYS 4 1HB CYS 4 -3.813 7.069 0.985 22 H ASN 5 H ASN 5 0.100 7.355 2.030 23 HA ASN 5 HA ASN 5 -0.409 10.117 1.032 24 HB2 ASN 5 2HB ASN 5 0.922 8.805 3.332 25 HB3 ASN 5 1HB ASN 5 1.765 10.227 2.726 26 HD21 ASN 5 1HD2 ASN 5 0.476 10.208 5.291 27 HD22 ASN 5 2HD2 ASN 5 -0.835 11.284 5.234 28 H GLY 6 H GLY 6 0.782 7.774 -0.517 29 HA2 GLY 6 2HA GLY 6 2.189 8.283 -2.525 30 HA3 GLY 6 1HA GLY 6 3.284 9.115 -1.426 31 H GLY 7 H GLY 7 1.708 6.026 -0.678 32 HA2 GLY 7 2HA GLY 7 4.398 4.708 -0.925 33 HA3 GLY 7 1HA GLY 7 3.380 4.453 0.486 34 H CYS 8 H CYS 8 2.413 4.590 -2.928 35 HA CYS 8 HA CYS 8 1.189 1.873 -2.608 36 HB2 CYS 8 2HB CYS 8 0.222 4.291 -3.524 37 HB3 CYS 8 1HB CYS 8 0.597 3.448 -5.023 38 H SER 9 H SER 9 4.089 2.860 -3.508 39 HA SER 9 HA SER 9 4.426 1.880 -6.211 40 HB2 SER 9 2HB SER 9 5.871 3.284 -4.335 41 HB3 SER 9 1HB SER 9 6.711 1.737 -4.362 42 HG SER 9 HG SER 9 6.035 3.298 -6.652 43 H SER 10 H SER 10 4.344 0.332 -3.065 44 HA SER 10 HA SER 10 5.532 -2.179 -4.055 45 HB2 SER 10 2HB SER 10 4.493 -2.655 -1.554 46 HB3 SER 10 1HB SER 10 6.115 -2.049 -1.858 47 HG SER 10 HG SER 10 5.509 -0.272 -0.901 48 H LYS 11 H LYS 11 4.335 -3.853 -4.819 49 HA LYS 11 HA LYS 11 1.579 -3.670 -5.478 50 HB2 LYS 11 2HB LYS 11 3.533 -5.958 -5.164 51 HB3 LYS 11 1HB LYS 11 1.887 -6.220 -5.745 52 HG2 LYS 11 2HG LYS 11 2.987 -3.978 -7.155 53 HG3 LYS 11 1HG LYS 11 4.145 -5.307 -7.239 54 HD2 LYS 11 2HD LYS 11 2.777 -5.822 -9.051 55 HD3 LYS 11 1HD LYS 11 1.985 -6.745 -7.774 56 HE2 LYS 11 2HE LYS 11 0.085 -5.545 -8.037 57 HE3 LYS 11 1HE LYS 11 0.973 -4.025 -7.790 58 HZ1 LYS 11 3HZ LYS 11 1.707 -4.075 -10.070 59 HZ2 LYS 11 1HZ LYS 11 0.019 -4.205 -10.050 60 HZ3 LYS 11 2HZ LYS 11 0.969 -5.582 -10.333 61 H TRP 12 H TRP 12 3.116 -5.128 -2.602 62 HA TRP 12 HA TRP 12 0.908 -6.481 -1.483 63 HB2 TRP 12 2HB TRP 12 3.217 -6.572 -0.645 64 HB3 TRP 12 1HB TRP 12 3.116 -4.887 -0.138 65 HD1 TRP 12 HD TRP 12 2.345 -4.496 2.257 66 HE1 TRP 12 1HE TRP 12 1.240 -5.925 4.089 67 HE3 TRP 12 3HE TRP 12 1.307 -8.729 -0.411 68 HZ2 TRP 12 2HZ TRP 12 0.045 -8.491 4.394 69 HZ3 TRP 12 3HZ TRP 12 0.169 -10.642 0.673 70 HH2 TRP 12 HH TRP 12 -0.470 -10.536 3.072 71 H CYS 13 H CYS 13 1.691 -3.009 -1.292 72 HA CYS 13 HA CYS 13 -0.159 -2.163 0.652 73 HB2 CYS 13 2HB CYS 13 1.405 -1.023 -1.474 74 HB3 CYS 13 1HB CYS 13 -0.182 -0.254 -1.454 75 H ARG 14 H ARG 14 -0.787 -2.938 -2.761 76 HA ARG 14 HA ARG 14 -3.619 -2.134 -2.623 77 HB2 ARG 14 2HB ARG 14 -2.338 -1.952 -4.698 78 HB3 ARG 14 1HB ARG 14 -1.925 -3.663 -4.638 79 HG2 ARG 14 2HG ARG 14 -3.713 -3.647 -6.158 80 HG3 ARG 14 1HG ARG 14 -4.519 -4.019 -4.636 81 HD2 ARG 14 2HD ARG 14 -4.273 -1.134 -5.022 82 HD3 ARG 14 1HD ARG 14 -5.183 -1.906 -6.339 83 HE ARG 14 HE ARG 14 -6.072 -1.678 -3.595 84 HH11 ARG 14 1HH2 ARG 14 -7.828 -2.042 -5.990 85 HH12 ARG 14 2HH2 ARG 14 -8.463 -3.622 -5.711 86 HH21 ARG 14 1HH1 ARG 14 -6.102 -4.434 -3.343 87 HH22 ARG 14 2HH1 ARG 14 -7.501 -4.970 -4.213 88 H ASP 15 H ASP 15 -1.755 -4.968 -1.922 89 HA ASP 15 HA ASP 15 -3.697 -7.049 -2.290 90 HB2 ASP 15 2HB ASP 15 -1.020 -6.716 -1.614 91 HB3 ASP 15 1HB ASP 15 -1.726 -7.310 -0.117 92 H HIS 16 H HIS 16 -2.544 -5.531 0.708 93 HA HIS 16 HA HIS 16 -4.950 -6.483 2.174 94 HB2 HIS 16 2HB HIS 16 -3.515 -6.049 4.128 95 HB3 HIS 16 1HB HIS 16 -2.629 -6.983 2.922 96 HD1 HIS 16 1HD HIS 16 -2.867 -3.490 4.342 97 HD2 HIS 16 2HD HIS 16 -0.499 -5.672 1.713 98 HE1 HIS 16 1HE HIS 16 -0.896 -2.024 3.731 99 H ALA 17 H ALA 17 -3.306 -3.441 1.332 100 HA ALA 17 HA ALA 17 -5.157 -1.852 2.991 101 HB1 ALA 17 3HB ALA 17 -3.453 -0.407 1.120 102 HB2 ALA 17 1HB ALA 17 -2.549 -1.629 2.014 103 HB3 ALA 17 2HB ALA 17 -3.442 -0.383 2.884 104 H ARG 18 H ARG 18 -7.155 -1.369 2.239 105 HA ARG 18 HA ARG 18 -7.871 -1.566 -0.590 106 HB2 ARG 18 2HB ARG 18 -9.453 -0.413 1.738 107 HB3 ARG 18 1HB ARG 18 -10.107 -1.031 0.224 108 HG2 ARG 18 2HG ARG 18 -8.729 -2.612 2.409 109 HG3 ARG 18 1HG ARG 18 -10.409 -2.740 1.895 110 HD2 ARG 18 2HD ARG 18 -9.853 -4.244 0.292 111 HD3 ARG 18 1HD ARG 18 -8.623 -3.147 -0.375 112 HE ARG 18 HE ARG 18 -7.048 -3.978 1.368 113 HH11 ARG 18 1HH2 ARG 18 -9.317 -5.090 3.062 114 HH12 ARG 18 2HH2 ARG 18 -9.070 -6.792 2.852 115 HH21 ARG 18 1HH1 ARG 18 -6.965 -6.403 0.138 116 HH22 ARG 18 2HH1 ARG 18 -7.746 -7.528 1.192 117 H CYS 19 H CYS 19 -7.378 1.137 1.676 118 HA CYS 19 HA CYS 19 -8.328 3.322 0.188 119 HB2 CYS 19 2HB CYS 19 -7.575 3.746 2.369 120 HB3 CYS 19 1HB CYS 19 -6.057 2.891 2.115 121 H CYS 20 H CYS 20 -5.285 1.552 -0.296 122 HA CYS 20 HA CYS 20 -4.234 3.462 -2.263 123 HB2 CYS 20 2HB CYS 20 -3.277 1.345 -0.679 124 HB3 CYS 20 1HB CYS 20 -3.100 0.783 -2.341 125 HN1 NH2 21 H2 NH2 21 -6.451 2.096 -4.793 126 HN2 NH2 21 H1 NH2 21 -6.404 3.296 -3.593 Start of MODEL 16 1 H1 PCA 1 1HT PCA 1 4.740 7.864 8.776 2 H2 PCA 1 2HT PCA 1 3.052 7.838 8.961 3 HA PCA 1 HA PCA 1 4.655 6.292 7.181 4 HB2 PCA 1 1HB PCA 1 4.747 4.294 8.251 5 HB3 PCA 1 2HB PCA 1 2.985 4.297 8.435 6 HG2 PCA 1 1HG PCA 1 4.987 4.791 10.440 7 HG3 PCA 1 2HG PCA 1 3.220 4.804 10.628 8 H ASN 2 H ASN 2 3.403 6.164 5.328 9 HA ASN 2 HA ASN 2 0.460 5.913 5.488 10 HB2 ASN 2 2HB ASN 2 1.115 8.359 5.807 11 HB3 ASN 2 1HB ASN 2 1.727 8.327 4.153 12 HD21 ASN 2 1HD2 ASN 2 -0.939 9.262 5.828 13 HD22 ASN 2 2HD2 ASN 2 -2.133 8.994 4.654 14 H CYS 3 H CYS 3 -0.023 4.468 3.901 15 HA CYS 3 HA CYS 3 1.828 3.977 1.660 16 HB2 CYS 3 2HB CYS 3 0.200 2.415 3.153 17 HB3 CYS 3 1HB CYS 3 -0.872 2.720 1.788 18 H CYS 4 H CYS 4 -1.240 5.644 2.135 19 HA CYS 4 HA CYS 4 -1.813 5.812 -0.755 20 HB2 CYS 4 2HB CYS 4 -3.057 6.865 1.792 21 HB3 CYS 4 1HB CYS 4 -3.693 7.276 0.201 22 H ASN 5 H ASN 5 0.215 7.531 1.302 23 HA ASN 5 HA ASN 5 -0.156 10.141 -0.074 24 HB2 ASN 5 2HB ASN 5 0.781 9.181 2.477 25 HB3 ASN 5 1HB ASN 5 2.055 10.135 1.724 26 HD21 ASN 5 1HD2 ASN 5 -1.440 10.292 2.544 27 HD22 ASN 5 2HD2 ASN 5 -1.467 11.979 2.723 28 H GLY 6 H GLY 6 0.983 7.571 -1.265 29 HA2 GLY 6 2HA GLY 6 2.474 7.892 -3.287 30 HA3 GLY 6 1HA GLY 6 3.598 8.676 -2.183 31 H GLY 7 H GLY 7 1.773 5.753 -1.331 32 HA2 GLY 7 2HA GLY 7 4.368 4.238 -1.451 33 HA3 GLY 7 1HA GLY 7 3.247 4.071 -0.105 34 H CYS 8 H CYS 8 2.258 4.300 -3.499 35 HA CYS 8 HA CYS 8 1.043 1.577 -3.214 36 HB2 CYS 8 2HB CYS 8 0.051 4.042 -4.005 37 HB3 CYS 8 1HB CYS 8 0.296 3.198 -5.533 38 H SER 9 H SER 9 3.844 2.758 -4.423 39 HA SER 9 HA SER 9 3.922 1.603 -7.089 40 HB2 SER 9 2HB SER 9 5.486 3.291 -5.646 41 HB3 SER 9 1HB SER 9 6.393 1.799 -5.434 42 HG SER 9 HG SER 9 5.955 3.324 -7.719 43 H SER 10 H SER 10 4.405 0.368 -3.830 44 HA SER 10 HA SER 10 5.540 -2.193 -4.794 45 HB2 SER 10 2HB SER 10 4.964 -2.373 -2.076 46 HB3 SER 10 1HB SER 10 6.510 -1.900 -2.770 47 HG SER 10 HG SER 10 6.065 -0.134 -1.650 48 H LYS 11 H LYS 11 4.315 -3.979 -5.127 49 HA LYS 11 HA LYS 11 1.513 -3.992 -5.369 50 HB2 LYS 11 2HB LYS 11 1.785 -6.431 -5.519 51 HB3 LYS 11 1HB LYS 11 3.101 -5.613 -6.356 52 HG2 LYS 11 2HG LYS 11 4.593 -5.968 -4.456 53 HG3 LYS 11 1HG LYS 11 3.276 -6.674 -3.515 54 HD2 LYS 11 2HD LYS 11 3.127 -8.246 -5.704 55 HD3 LYS 11 1HD LYS 11 4.847 -7.853 -5.758 56 HE2 LYS 11 2HE LYS 11 5.304 -8.974 -3.787 57 HE3 LYS 11 1HE LYS 11 3.689 -8.662 -3.116 58 HZ1 LYS 11 3HZ LYS 11 2.717 -10.261 -4.491 59 HZ2 LYS 11 1HZ LYS 11 4.147 -11.010 -3.977 60 HZ3 LYS 11 2HZ LYS 11 4.054 -10.340 -5.534 61 H TRP 12 H TRP 12 3.418 -4.742 -2.449 62 HA TRP 12 HA TRP 12 1.453 -6.022 -0.880 63 HB2 TRP 12 2HB TRP 12 3.856 -5.694 -0.309 64 HB3 TRP 12 1HB TRP 12 3.533 -3.987 -0.011 65 HD1 TRP 12 HD TRP 12 2.893 -3.375 2.353 66 HE1 TRP 12 1HE TRP 12 2.108 -4.646 4.447 67 HE3 TRP 12 3HE TRP 12 2.261 -8.018 0.356 68 HZ2 TRP 12 2HZ TRP 12 1.279 -7.272 5.172 69 HZ3 TRP 12 3HZ TRP 12 1.448 -9.889 1.770 70 HH2 TRP 12 HH TRP 12 0.953 -9.518 4.174 71 H CYS 13 H CYS 13 1.925 -2.503 -1.339 72 HA CYS 13 HA CYS 13 0.107 -1.513 0.563 73 HB2 CYS 13 2HB CYS 13 1.655 -0.313 -1.123 74 HB3 CYS 13 1HB CYS 13 0.297 -0.414 -2.244 75 H ARG 14 H ARG 14 -0.641 -2.793 -2.679 76 HA ARG 14 HA ARG 14 -3.524 -2.261 -2.410 77 HB2 ARG 14 2HB ARG 14 -2.006 -2.354 -4.522 78 HB3 ARG 14 1HB ARG 14 -2.160 -4.103 -4.381 79 HG2 ARG 14 2HG ARG 14 -3.873 -3.228 -5.911 80 HG3 ARG 14 1HG ARG 14 -4.629 -3.889 -4.462 81 HD2 ARG 14 2HD ARG 14 -5.635 -1.700 -5.099 82 HD3 ARG 14 1HD ARG 14 -4.820 -1.587 -3.524 83 HE ARG 14 HE ARG 14 -2.950 -0.446 -4.626 84 HH11 ARG 14 1HH1 ARG 14 -5.422 1.000 -5.637 85 HH12 ARG 14 2HH1 ARG 14 -5.057 1.136 -7.329 86 HH21 ARG 14 1HH2 ARG 14 -2.552 -1.233 -7.233 87 HH22 ARG 14 2HH2 ARG 14 -3.430 -0.128 -8.227 88 H ASP 15 H ASP 15 -1.343 -4.801 -1.533 89 HA ASP 15 HA ASP 15 -3.051 -7.109 -1.544 90 HB2 ASP 15 2HB ASP 15 -0.417 -6.380 -1.033 91 HB3 ASP 15 1HB ASP 15 -0.993 -6.894 0.546 92 H HIS 16 H HIS 16 -1.979 -5.101 1.189 93 HA HIS 16 HA HIS 16 -4.217 -6.116 2.869 94 HB2 HIS 16 2HB HIS 16 -2.731 -5.377 4.692 95 HB3 HIS 16 1HB HIS 16 -1.805 -6.319 3.528 96 HD1 HIS 16 1HD HIS 16 -2.429 -2.731 4.527 97 HD2 HIS 16 2HD HIS 16 0.208 -4.951 2.218 98 HE1 HIS 16 1HE HIS 16 -0.635 -1.134 3.736 99 H ALA 17 H ALA 17 -2.965 -3.094 1.496 100 HA ALA 17 HA ALA 17 -4.828 -1.461 3.121 101 HB1 ALA 17 3HB ALA 17 -2.296 -1.144 2.025 102 HB2 ALA 17 1HB ALA 17 -3.273 0.142 2.729 103 HB3 ALA 17 2HB ALA 17 -3.308 -0.143 0.987 104 H ARG 18 H ARG 18 -6.773 -0.727 2.412 105 HA ARG 18 HA ARG 18 -7.571 -1.310 -0.407 106 HB2 ARG 18 2HB ARG 18 -9.319 -0.443 1.911 107 HB3 ARG 18 1HB ARG 18 -9.809 -1.302 0.451 108 HG2 ARG 18 2HG ARG 18 -7.954 -2.427 2.580 109 HG3 ARG 18 1HG ARG 18 -9.668 -2.803 2.444 110 HD2 ARG 18 2HD ARG 18 -9.291 -4.319 0.800 111 HD3 ARG 18 1HD ARG 18 -8.256 -3.184 -0.095 112 HE ARG 18 HE ARG 18 -6.392 -3.826 1.456 113 HH11 ARG 18 1HH2 ARG 18 -7.949 -6.228 0.085 114 HH12 ARG 18 2HH2 ARG 18 -7.751 -7.399 1.332 115 HH21 ARG 18 1HH1 ARG 18 -6.671 -5.090 3.650 116 HH22 ARG 18 2HH1 ARG 18 -7.037 -6.756 3.357 117 H CYS 19 H CYS 19 -6.919 1.389 1.727 118 HA CYS 19 HA CYS 19 -8.485 3.465 0.615 119 HB2 CYS 19 2HB CYS 19 -7.328 4.069 2.507 120 HB3 CYS 19 1HB CYS 19 -5.873 3.203 2.026 121 H CYS 20 H CYS 20 -5.473 2.081 -0.659 122 HA CYS 20 HA CYS 20 -4.997 4.143 -2.649 123 HB2 CYS 20 2HB CYS 20 -3.683 1.921 -1.597 124 HB3 CYS 20 1HB CYS 20 -4.012 1.446 -3.261 125 HN1 NH2 21 H2 NH2 21 -7.739 3.109 -4.781 126 HN2 NH2 21 H1 NH2 21 -7.334 4.225 -3.562 Start of MODEL 17 1 H1 PCA 1 1HT PCA 1 6.801 6.482 7.305 2 H2 PCA 1 2HT PCA 1 5.120 6.722 7.427 3 HA PCA 1 HA PCA 1 6.339 5.329 5.406 4 HB2 PCA 1 1HB PCA 1 6.937 3.338 6.373 5 HB3 PCA 1 2HB PCA 1 5.203 2.985 6.490 6 HG2 PCA 1 1HG PCA 1 7.029 3.506 8.625 7 HG3 PCA 1 2HG PCA 1 5.271 3.268 8.734 8 H ASN 2 H ASN 2 4.626 6.568 4.415 9 HA ASN 2 HA ASN 2 1.828 5.758 5.061 10 HB2 ASN 2 2HB ASN 2 1.277 7.902 4.416 11 HB3 ASN 2 1HB ASN 2 2.973 8.190 4.786 12 HD21 ASN 2 1HD2 ASN 2 4.259 8.968 3.075 13 HD22 ASN 2 2HD2 ASN 2 3.765 9.004 1.454 14 H CYS 3 H CYS 3 0.460 4.839 3.484 15 HA CYS 3 HA CYS 3 1.830 3.788 1.046 16 HB2 CYS 3 2HB CYS 3 0.809 2.175 2.567 17 HB3 CYS 3 1HB CYS 3 -0.729 3.029 2.482 18 H CYS 4 H CYS 4 -1.387 5.117 1.913 19 HA CYS 4 HA CYS 4 -1.926 5.760 -0.918 20 HB2 CYS 4 2HB CYS 4 -3.376 5.466 1.612 21 HB3 CYS 4 1HB CYS 4 -3.958 6.825 0.650 22 H ASN 5 H ASN 5 -0.359 7.454 1.589 23 HA ASN 5 HA ASN 5 -1.295 10.122 0.674 24 HB2 ASN 5 2HB ASN 5 -0.202 8.948 3.055 25 HB3 ASN 5 1HB ASN 5 0.897 10.218 2.526 26 HD21 ASN 5 1HD2 ASN 5 -2.690 10.080 2.235 27 HD22 ASN 5 2HD2 ASN 5 -2.950 11.500 3.124 28 H GLY 6 H GLY 6 0.451 8.059 -0.838 29 HA2 GLY 6 2HA GLY 6 1.785 9.017 -2.762 30 HA3 GLY 6 1HA GLY 6 2.686 9.900 -1.539 31 H GLY 7 H GLY 7 1.666 6.518 -1.131 32 HA2 GLY 7 2HA GLY 7 4.401 5.561 -1.788 33 HA3 GLY 7 1HA GLY 7 3.913 5.406 -0.107 34 H CYS 8 H CYS 8 2.082 4.889 -3.123 35 HA CYS 8 HA CYS 8 1.255 2.201 -2.080 36 HB2 CYS 8 2HB CYS 8 -0.066 4.387 -3.180 37 HB3 CYS 8 1HB CYS 8 -0.039 3.212 -4.491 38 H SER 9 H SER 9 3.812 3.002 -3.671 39 HA SER 9 HA SER 9 3.601 1.696 -6.261 40 HB2 SER 9 2HB SER 9 5.335 3.393 -4.941 41 HB3 SER 9 1HB SER 9 6.242 1.888 -4.990 42 HG SER 9 HG SER 9 6.556 3.145 -6.890 43 H SER 10 H SER 10 4.294 0.577 -2.997 44 HA SER 10 HA SER 10 5.597 -1.901 -3.782 45 HB2 SER 10 2HB SER 10 4.536 -2.203 -1.222 46 HB3 SER 10 1HB SER 10 6.140 -1.591 -1.603 47 HG SER 10 HG SER 10 5.250 0.034 -0.457 48 H LYS 11 H LYS 11 4.636 -3.805 -4.326 49 HA LYS 11 HA LYS 11 1.935 -4.088 -5.096 50 HB2 LYS 11 2HB LYS 11 4.108 -6.005 -4.251 51 HB3 LYS 11 1HB LYS 11 2.541 -6.593 -4.809 52 HG2 LYS 11 2HG LYS 11 3.495 -4.547 -6.612 53 HG3 LYS 11 1HG LYS 11 4.743 -5.776 -6.404 54 HD2 LYS 11 2HD LYS 11 1.852 -6.459 -7.008 55 HD3 LYS 11 1HD LYS 11 3.070 -6.240 -8.266 56 HE2 LYS 11 2HE LYS 11 4.320 -7.960 -6.459 57 HE3 LYS 11 1HE LYS 11 2.638 -8.535 -6.503 58 HZ1 LYS 11 3HZ LYS 11 4.424 -8.028 -8.828 59 HZ2 LYS 11 1HZ LYS 11 2.759 -8.318 -8.973 60 HZ3 LYS 11 2HZ LYS 11 3.778 -9.520 -8.340 61 H TRP 12 H TRP 12 3.426 -5.090 -1.990 62 HA TRP 12 HA TRP 12 1.193 -6.313 -0.770 63 HB2 TRP 12 2HB TRP 12 3.499 -6.311 0.065 64 HB3 TRP 12 1HB TRP 12 3.391 -4.586 0.399 65 HD1 TRP 12 HD TRP 12 2.529 -3.911 2.711 66 HE1 TRP 12 1HE TRP 12 1.483 -5.157 4.708 67 HE3 TRP 12 3HE TRP 12 1.723 -8.490 0.589 68 HZ2 TRP 12 2HZ TRP 12 0.418 -7.725 5.320 69 HZ3 TRP 12 3HZ TRP 12 0.679 -10.315 1.907 70 HH2 TRP 12 HH TRP 12 0.015 -9.931 4.266 71 H CYS 13 H CYS 13 1.899 -2.842 -1.086 72 HA CYS 13 HA CYS 13 0.150 -1.718 0.791 73 HB2 CYS 13 2HB CYS 13 1.484 -0.943 -1.649 74 HB3 CYS 13 1HB CYS 13 -0.117 -0.211 -1.590 75 H ARG 14 H ARG 14 -0.749 -2.585 -2.579 76 HA ARG 14 HA ARG 14 -3.576 -2.049 -2.162 77 HB2 ARG 14 2HB ARG 14 -2.438 -1.937 -4.353 78 HB3 ARG 14 1HB ARG 14 -2.074 -3.661 -4.264 79 HG2 ARG 14 2HG ARG 14 -4.045 -3.313 -5.679 80 HG3 ARG 14 1HG ARG 14 -4.524 -4.141 -4.198 81 HD2 ARG 14 2HD ARG 14 -4.723 -1.410 -3.555 82 HD3 ARG 14 1HD ARG 14 -5.396 -1.546 -5.196 83 HE ARG 14 HE ARG 14 -6.287 -3.281 -2.899 84 HH11 ARG 14 1HH2 ARG 14 -6.757 -3.707 -5.976 85 HH12 ARG 14 2HH2 ARG 14 -8.414 -3.232 -6.077 86 HH21 ARG 14 1HH1 ARG 14 -8.436 -1.782 -2.956 87 HH22 ARG 14 2HH1 ARG 14 -9.368 -2.153 -4.361 88 H ASP 15 H ASP 15 -1.536 -4.774 -1.491 89 HA ASP 15 HA ASP 15 -3.341 -6.970 -1.619 90 HB2 ASP 15 2HB ASP 15 -0.704 -6.400 -0.968 91 HB3 ASP 15 1HB ASP 15 -1.371 -6.918 0.572 92 H HIS 16 H HIS 16 -2.285 -5.187 1.272 93 HA HIS 16 HA HIS 16 -4.702 -6.083 2.776 94 HB2 HIS 16 2HB HIS 16 -3.298 -5.496 4.703 95 HB3 HIS 16 1HB HIS 16 -2.360 -6.457 3.564 96 HD1 HIS 16 1HD HIS 16 -2.803 -2.852 4.668 97 HD2 HIS 16 2HD HIS 16 -0.219 -5.182 2.396 98 HE1 HIS 16 1HE HIS 16 -0.862 -1.360 4.005 99 H ALA 17 H ALA 17 -3.268 -3.162 1.429 100 HA ALA 17 HA ALA 17 -5.154 -1.434 2.974 101 HB1 ALA 17 3HB ALA 17 -2.479 -1.255 2.261 102 HB2 ALA 17 1HB ALA 17 -3.473 0.103 2.795 103 HB3 ALA 17 2HB ALA 17 -3.259 -0.214 1.074 104 H ARG 18 H ARG 18 -7.131 -1.508 1.948 105 HA ARG 18 HA ARG 18 -7.385 -1.579 -0.978 106 HB2 ARG 18 2HB ARG 18 -9.817 -1.649 -0.403 107 HB3 ARG 18 1HB ARG 18 -8.884 -2.844 0.498 108 HG2 ARG 18 2HG ARG 18 -8.850 -0.427 2.025 109 HG3 ARG 18 1HG ARG 18 -10.518 -0.716 1.523 110 HD2 ARG 18 2HD ARG 18 -10.720 -2.587 2.828 111 HD3 ARG 18 1HD ARG 18 -9.062 -3.125 2.474 112 HE ARG 18 HE ARG 18 -8.250 -1.484 4.142 113 HH11 ARG 18 1HH2 ARG 18 -10.446 -3.262 5.387 114 HH12 ARG 18 2HH2 ARG 18 -11.293 -2.085 6.319 115 HH21 ARG 18 1HH1 ARG 18 -9.860 0.592 4.695 116 HH22 ARG 18 2HH1 ARG 18 -10.976 0.096 5.916 117 H CYS 19 H CYS 19 -6.479 1.002 0.790 118 HA CYS 19 HA CYS 19 -8.467 3.006 0.066 119 HB2 CYS 19 2HB CYS 19 -6.801 4.542 0.950 120 HB3 CYS 19 1HB CYS 19 -6.864 3.119 1.983 121 H CYS 20 H CYS 20 -5.686 1.638 -1.597 122 HA CYS 20 HA CYS 20 -5.571 3.831 -3.582 123 HB2 CYS 20 2HB CYS 20 -4.072 1.334 -2.921 124 HB3 CYS 20 1HB CYS 20 -3.972 1.912 -4.581 125 HN1 NH2 21 H2 NH2 21 -7.369 0.436 -5.100 126 HN2 NH2 21 H1 NH2 21 -6.440 0.308 -3.687 Start of MODEL 18 1 H1 PCA 1 1HT PCA 1 5.827 6.185 8.462 2 H2 PCA 1 2HT PCA 1 4.162 5.924 8.670 3 HA PCA 1 HA PCA 1 5.722 5.363 6.367 4 HB2 PCA 1 1HB PCA 1 6.143 3.135 6.602 5 HB3 PCA 1 2HB PCA 1 4.409 2.841 6.809 6 HG2 PCA 1 1HG PCA 1 6.471 2.777 8.806 7 HG3 PCA 1 2HG PCA 1 4.732 2.493 9.017 8 H ASN 2 H ASN 2 4.190 4.823 4.567 9 HA ASN 2 HA ASN 2 1.298 4.754 5.094 10 HB2 ASN 2 2HB ASN 2 0.800 6.965 4.454 11 HB3 ASN 2 1HB ASN 2 2.279 7.171 5.383 12 HD21 ASN 2 1HD2 ASN 2 4.173 7.914 4.244 13 HD22 ASN 2 2HD2 ASN 2 4.150 8.305 2.595 14 H CYS 3 H CYS 3 0.209 3.939 3.276 15 HA CYS 3 HA CYS 3 1.901 3.293 0.894 16 HB2 CYS 3 2HB CYS 3 -0.225 2.024 2.434 17 HB3 CYS 3 1HB CYS 3 -0.551 1.966 0.704 18 H CYS 4 H CYS 4 -1.093 4.979 1.778 19 HA CYS 4 HA CYS 4 -1.561 5.619 -1.112 20 HB2 CYS 4 2HB CYS 4 -3.183 5.223 1.317 21 HB3 CYS 4 1HB CYS 4 -3.736 6.530 0.272 22 H ASN 5 H ASN 5 -0.129 7.081 1.539 23 HA ASN 5 HA ASN 5 -1.069 9.819 0.887 24 HB2 ASN 5 2HB ASN 5 0.106 8.404 3.156 25 HB3 ASN 5 1HB ASN 5 0.899 9.952 2.848 26 HD21 ASN 5 1HD2 ASN 5 -0.240 11.840 3.433 27 HD22 ASN 5 2HD2 ASN 5 -1.826 11.832 4.041 28 H GLY 6 H GLY 6 0.794 7.985 -0.763 29 HA2 GLY 6 2HA GLY 6 2.220 9.279 -2.446 30 HA3 GLY 6 1HA GLY 6 3.097 9.858 -1.035 31 H GLY 7 H GLY 7 1.924 6.510 -1.348 32 HA2 GLY 7 2HA GLY 7 4.567 5.527 -2.186 33 HA3 GLY 7 1HA GLY 7 4.194 5.215 -0.496 34 H CYS 8 H CYS 8 2.266 5.039 -3.495 35 HA CYS 8 HA CYS 8 1.300 2.343 -2.602 36 HB2 CYS 8 2HB CYS 8 0.083 4.691 -3.493 37 HB3 CYS 8 1HB CYS 8 -0.070 3.566 -4.837 38 H SER 9 H SER 9 3.820 3.080 -4.241 39 HA SER 9 HA SER 9 3.342 1.954 -6.898 40 HB2 SER 9 2HB SER 9 5.238 3.529 -5.620 41 HB3 SER 9 1HB SER 9 6.085 2.016 -5.896 42 HG SER 9 HG SER 9 6.260 3.412 -7.709 43 H SER 10 H SER 10 4.160 0.658 -3.756 44 HA SER 10 HA SER 10 5.346 -1.829 -4.775 45 HB2 SER 10 2HB SER 10 5.948 -0.695 -2.612 46 HB3 SER 10 1HB SER 10 4.340 -1.107 -2.015 47 HG SER 10 HG SER 10 6.530 -2.636 -2.072 48 H LYS 11 H LYS 11 4.393 -3.920 -4.163 49 HA LYS 11 HA LYS 11 1.575 -4.115 -4.974 50 HB2 LYS 11 2HB LYS 11 3.876 -5.946 -4.364 51 HB3 LYS 11 1HB LYS 11 2.248 -6.628 -4.406 52 HG2 LYS 11 2HG LYS 11 2.764 -4.837 -6.667 53 HG3 LYS 11 1HG LYS 11 3.897 -6.186 -6.608 54 HD2 LYS 11 2HD LYS 11 1.311 -7.233 -6.027 55 HD3 LYS 11 1HD LYS 11 1.157 -6.199 -7.449 56 HE2 LYS 11 2HE LYS 11 3.025 -7.405 -8.544 57 HE3 LYS 11 1HE LYS 11 3.169 -8.458 -7.115 58 HZ1 LYS 11 3HZ LYS 11 0.764 -8.112 -8.836 59 HZ2 LYS 11 1HZ LYS 11 0.771 -8.973 -7.373 60 HZ3 LYS 11 2HZ LYS 11 1.707 -9.516 -8.682 61 H TRP 12 H TRP 12 3.432 -4.514 -1.977 62 HA TRP 12 HA TRP 12 1.511 -5.769 -0.307 63 HB2 TRP 12 2HB TRP 12 3.874 -5.331 0.274 64 HB3 TRP 12 1HB TRP 12 3.562 -3.598 0.278 65 HD1 TRP 12 HD TRP 12 2.849 -2.559 2.485 66 HE1 TRP 12 1HE TRP 12 2.136 -3.464 4.784 67 HE3 TRP 12 3HE TRP 12 2.434 -7.536 1.406 68 HZ2 TRP 12 2HZ TRP 12 1.446 -5.936 6.013 69 HZ3 TRP 12 3HZ TRP 12 1.730 -9.136 3.171 70 HH2 TRP 12 HH TRP 12 1.234 -8.345 5.457 71 H CYS 13 H CYS 13 1.810 -2.320 -1.140 72 HA CYS 13 HA CYS 13 0.046 -1.095 0.617 73 HB2 CYS 13 2HB CYS 13 0.581 -0.717 -2.322 74 HB3 CYS 13 1HB CYS 13 -0.505 0.359 -1.445 75 H ARG 14 H ARG 14 -1.038 -2.415 -2.537 76 HA ARG 14 HA ARG 14 -3.843 -2.119 -1.947 77 HB2 ARG 14 2HB ARG 14 -2.354 -2.600 -4.153 78 HB3 ARG 14 1HB ARG 14 -2.906 -4.241 -3.823 79 HG2 ARG 14 2HG ARG 14 -5.014 -2.181 -3.602 80 HG3 ARG 14 1HG ARG 14 -4.350 -2.377 -5.224 81 HD2 ARG 14 2HD ARG 14 -5.901 -4.065 -5.350 82 HD3 ARG 14 1HD ARG 14 -4.652 -4.998 -4.499 83 HE ARG 14 HE ARG 14 -5.777 -4.114 -2.339 84 HH11 ARG 14 1HH1 ARG 14 -7.878 -2.530 -3.668 85 HH12 ARG 14 2HH1 ARG 14 -9.218 -3.615 -3.697 86 HH21 ARG 14 1HH2 ARG 14 -7.262 -6.391 -3.073 87 HH22 ARG 14 2HH2 ARG 14 -8.864 -5.809 -3.351 88 H ASP 15 H ASP 15 -1.537 -4.552 -1.017 89 HA ASP 15 HA ASP 15 -3.243 -6.828 -0.644 90 HB2 ASP 15 2HB ASP 15 -0.586 -6.131 -0.440 91 HB3 ASP 15 1HB ASP 15 -1.029 -6.358 1.250 92 H HIS 16 H HIS 16 -2.013 -4.497 1.748 93 HA HIS 16 HA HIS 16 -4.136 -5.296 3.691 94 HB2 HIS 16 2HB HIS 16 -2.574 -4.268 5.296 95 HB3 HIS 16 1HB HIS 16 -1.700 -5.374 4.237 96 HD1 HIS 16 1HD HIS 16 -2.327 -1.662 4.688 97 HD2 HIS 16 2HD HIS 16 0.221 -4.232 2.649 98 HE1 HIS 16 1HE HIS 16 -0.583 -0.209 3.539 99 H ALA 17 H ALA 17 -3.206 -2.640 1.611 100 HA ALA 17 HA ALA 17 -5.055 -0.779 3.054 101 HB1 ALA 17 3HB ALA 17 -3.664 0.908 2.277 102 HB2 ALA 17 1HB ALA 17 -3.222 0.015 0.823 103 HB3 ALA 17 2HB ALA 17 -2.517 -0.427 2.376 104 H ARG 18 H ARG 18 -7.098 -1.009 2.196 105 HA ARG 18 HA ARG 18 -7.595 -1.693 -0.603 106 HB2 ARG 18 2HB ARG 18 -9.921 -1.616 0.141 107 HB3 ARG 18 1HB ARG 18 -8.944 -2.447 1.349 108 HG2 ARG 18 2HG ARG 18 -8.877 0.319 2.022 109 HG3 ARG 18 1HG ARG 18 -10.557 -0.071 1.657 110 HD2 ARG 18 2HD ARG 18 -10.777 -1.185 3.618 111 HD3 ARG 18 1HD ARG 18 -9.364 -2.198 3.247 112 HE ARG 18 HE ARG 18 -7.941 -0.559 4.327 113 HH11 ARG 18 1HH2 ARG 18 -10.322 1.456 3.396 114 HH12 ARG 18 2HH2 ARG 18 -10.579 2.219 4.923 115 HH21 ARG 18 1HH1 ARG 18 -8.667 -0.072 6.657 116 HH22 ARG 18 2HH1 ARG 18 -9.640 1.350 6.767 117 H CYS 19 H CYS 19 -6.457 1.169 0.443 118 HA CYS 19 HA CYS 19 -8.444 3.015 -0.690 119 HB2 CYS 19 2HB CYS 19 -6.660 4.681 -0.126 120 HB3 CYS 19 1HB CYS 19 -7.084 3.638 1.230 121 H CYS 20 H CYS 20 -5.704 1.246 -1.929 122 HA CYS 20 HA CYS 20 -5.487 3.053 -4.290 123 HB2 CYS 20 2HB CYS 20 -3.756 1.254 -2.785 124 HB3 CYS 20 1HB CYS 20 -3.670 0.944 -4.518 125 HN1 NH2 21 H2 NH2 21 -7.093 0.882 -6.556 126 HN2 NH2 21 H1 NH2 21 -6.620 2.460 -6.157 Start of MODEL 19 1 H1 PCA 1 1HT PCA 1 5.328 5.123 8.035 2 H2 PCA 1 2HT PCA 1 4.816 4.323 6.624 3 HA PCA 1 HA PCA 1 4.537 7.134 7.340 4 HB2 PCA 1 1HB PCA 1 5.708 8.024 5.582 5 HB3 PCA 1 2HB PCA 1 5.039 6.831 4.454 6 HG2 PCA 1 1HG PCA 1 7.620 6.830 5.763 7 HG3 PCA 1 2HG PCA 1 6.990 5.700 4.543 8 H ASN 2 H ASN 2 2.844 8.006 5.565 9 HA ASN 2 HA ASN 2 0.525 6.242 5.673 10 HB2 ASN 2 2HB ASN 2 0.941 8.822 4.134 11 HB3 ASN 2 1HB ASN 2 -0.582 8.183 4.737 12 HD21 ASN 2 1HD2 ASN 2 -1.150 8.690 6.908 13 HD22 ASN 2 2HD2 ASN 2 -0.151 9.571 7.955 14 H CYS 3 H CYS 3 0.232 4.586 4.230 15 HA CYS 3 HA CYS 3 1.686 4.135 1.834 16 HB2 CYS 3 2HB CYS 3 0.556 2.374 3.046 17 HB3 CYS 3 1HB CYS 3 -1.008 3.147 2.805 18 H CYS 4 H CYS 4 -1.625 5.495 2.180 19 HA CYS 4 HA CYS 4 -1.900 5.859 -0.711 20 HB2 CYS 4 2HB CYS 4 -3.420 6.534 1.774 21 HB3 CYS 4 1HB CYS 4 -3.868 7.342 0.269 22 H ASN 5 H ASN 5 -0.060 7.567 1.485 23 HA ASN 5 HA ASN 5 -0.511 10.217 0.211 24 HB2 ASN 5 2HB ASN 5 -0.042 9.464 2.784 25 HB3 ASN 5 1HB ASN 5 1.610 9.792 2.258 26 HD21 ASN 5 1HD2 ASN 5 1.843 12.007 1.072 27 HD22 ASN 5 2HD2 ASN 5 0.941 13.297 1.700 28 H GLY 6 H GLY 6 0.827 7.730 -1.006 29 HA2 GLY 6 2HA GLY 6 2.385 8.207 -2.957 30 HA3 GLY 6 1HA GLY 6 3.420 8.991 -1.774 31 H GLY 7 H GLY 7 1.691 5.962 -1.090 32 HA2 GLY 7 2HA GLY 7 4.343 4.551 -1.185 33 HA3 GLY 7 1HA GLY 7 3.201 4.298 0.128 34 H CYS 8 H CYS 8 2.346 4.582 -3.304 35 HA CYS 8 HA CYS 8 1.194 1.817 -3.143 36 HB2 CYS 8 2HB CYS 8 0.168 4.259 -3.916 37 HB3 CYS 8 1HB CYS 8 0.548 3.506 -5.460 38 H SER 9 H SER 9 4.069 2.816 -3.897 39 HA SER 9 HA SER 9 4.483 2.067 -6.673 40 HB2 SER 9 2HB SER 9 5.908 3.324 -4.719 41 HB3 SER 9 1HB SER 9 6.671 1.734 -4.697 42 HG SER 9 HG SER 9 6.721 3.714 -6.623 43 H SER 10 H SER 10 4.410 0.295 -3.621 44 HA SER 10 HA SER 10 5.358 -2.203 -4.921 45 HB2 SER 10 2HB SER 10 6.328 -1.926 -2.817 46 HB3 SER 10 1HB SER 10 4.863 -1.233 -2.121 47 HG SER 10 HG SER 10 5.658 -3.720 -1.969 48 H LYS 11 H LYS 11 4.099 -4.167 -4.534 49 HA LYS 11 HA LYS 11 1.260 -3.791 -5.214 50 HB2 LYS 11 2HB LYS 11 3.169 -6.111 -4.913 51 HB3 LYS 11 1HB LYS 11 1.449 -6.375 -5.199 52 HG2 LYS 11 2HG LYS 11 1.701 -4.744 -7.179 53 HG3 LYS 11 1HG LYS 11 3.441 -4.968 -6.987 54 HD2 LYS 11 2HD LYS 11 2.134 -7.540 -6.926 55 HD3 LYS 11 1HD LYS 11 1.621 -6.658 -8.362 56 HE2 LYS 11 2HE LYS 11 4.321 -6.132 -8.363 57 HE3 LYS 11 1HE LYS 11 4.277 -7.782 -7.706 58 HZ1 LYS 11 3HZ LYS 11 4.213 -8.034 -10.039 59 HZ2 LYS 11 1HZ LYS 11 3.074 -6.794 -10.236 60 HZ3 LYS 11 2HZ LYS 11 2.612 -8.270 -9.529 61 H TRP 12 H TRP 12 3.117 -4.886 -2.378 62 HA TRP 12 HA TRP 12 1.073 -6.122 -0.865 63 HB2 TRP 12 2HB TRP 12 3.508 -5.996 -0.325 64 HB3 TRP 12 1HB TRP 12 3.285 -4.304 0.125 65 HD1 TRP 12 HD TRP 12 2.687 -3.870 2.567 66 HE1 TRP 12 1HE TRP 12 1.810 -5.289 4.531 67 HE3 TRP 12 3HE TRP 12 1.774 -8.288 0.153 68 HZ2 TRP 12 2HZ TRP 12 0.832 -7.924 5.012 69 HZ3 TRP 12 3HZ TRP 12 0.845 -10.217 1.395 70 HH2 TRP 12 HH TRP 12 0.370 -10.029 3.813 71 H CYS 13 H CYS 13 1.934 -2.635 -0.866 72 HA CYS 13 HA CYS 13 0.062 -1.680 1.003 73 HB2 CYS 13 2HB CYS 13 1.718 -0.644 -1.073 74 HB3 CYS 13 1HB CYS 13 0.135 0.119 -1.224 75 H ARG 14 H ARG 14 -0.538 -2.622 -2.364 76 HA ARG 14 HA ARG 14 -3.347 -1.730 -2.328 77 HB2 ARG 14 2HB ARG 14 -1.431 -2.192 -4.236 78 HB3 ARG 14 1HB ARG 14 -2.374 -3.677 -4.337 79 HG2 ARG 14 2HG ARG 14 -3.763 -1.013 -4.282 80 HG3 ARG 14 1HG ARG 14 -3.098 -1.634 -5.792 81 HD2 ARG 14 2HD ARG 14 -5.024 -2.819 -6.021 82 HD3 ARG 14 1HD ARG 14 -4.495 -3.818 -4.650 83 HE ARG 14 HE ARG 14 -5.653 -1.296 -3.759 84 HH11 ARG 14 1HH2 ARG 14 -5.982 -3.973 -2.491 85 HH12 ARG 14 2HH2 ARG 14 -7.669 -4.269 -2.759 86 HH21 ARG 14 1HH1 ARG 14 -7.931 -1.875 -5.207 87 HH22 ARG 14 2HH1 ARG 14 -8.766 -3.100 -4.327 88 H ASP 15 H ASP 15 -1.567 -4.674 -1.629 89 HA ASP 15 HA ASP 15 -3.677 -6.612 -1.881 90 HB2 ASP 15 2HB ASP 15 -0.972 -6.488 -1.417 91 HB3 ASP 15 1HB ASP 15 -1.577 -6.992 0.158 92 H HIS 16 H HIS 16 -2.233 -5.333 1.117 93 HA HIS 16 HA HIS 16 -4.569 -6.217 2.694 94 HB2 HIS 16 2HB HIS 16 -3.049 -5.647 4.574 95 HB3 HIS 16 1HB HIS 16 -2.197 -6.594 3.361 96 HD1 HIS 16 1HD HIS 16 -2.630 -2.961 4.394 97 HD2 HIS 16 2HD HIS 16 -0.045 -5.371 2.215 98 HE1 HIS 16 1HE HIS 16 -0.706 -1.492 3.654 99 H ALA 17 H ALA 17 -3.222 -3.190 1.478 100 HA ALA 17 HA ALA 17 -5.102 -1.599 3.163 101 HB1 ALA 17 3HB ALA 17 -3.399 -0.105 1.367 102 HB2 ALA 17 1HB ALA 17 -2.452 -1.341 2.191 103 HB3 ALA 17 2HB ALA 17 -3.359 -0.156 3.130 104 H ARG 18 H ARG 18 -7.099 -1.655 2.211 105 HA ARG 18 HA ARG 18 -7.678 -1.780 -0.596 106 HB2 ARG 18 2HB ARG 18 -9.314 -0.747 1.753 107 HB3 ARG 18 1HB ARG 18 -9.962 -1.248 0.191 108 HG2 ARG 18 2HG ARG 18 -9.723 -3.472 0.653 109 HG3 ARG 18 1HG ARG 18 -8.211 -3.233 1.518 110 HD2 ARG 18 2HD ARG 18 -10.684 -2.144 2.789 111 HD3 ARG 18 1HD ARG 18 -10.471 -3.900 2.813 112 HE ARG 18 HE ARG 18 -8.334 -2.020 3.789 113 HH11 ARG 18 1HH2 ARG 18 -10.625 -3.426 5.406 114 HH12 ARG 18 2HH2 ARG 18 -9.681 -4.630 6.214 115 HH21 ARG 18 1HH1 ARG 18 -6.923 -4.145 4.213 116 HH22 ARG 18 2HH1 ARG 18 -7.591 -5.033 5.546 117 H CYS 19 H CYS 19 -6.921 0.926 1.492 118 HA CYS 19 HA CYS 19 -8.100 3.099 0.091 119 HB2 CYS 19 2HB CYS 19 -7.121 3.315 2.302 120 HB3 CYS 19 1HB CYS 19 -5.539 2.822 1.698 121 H CYS 20 H CYS 20 -5.118 1.303 -0.622 122 HA CYS 20 HA CYS 20 -4.223 3.210 -2.672 123 HB2 CYS 20 2HB CYS 20 -3.202 0.973 -1.216 124 HB3 CYS 20 1HB CYS 20 -3.081 0.585 -2.933 125 HN1 NH2 21 H2 NH2 21 -6.219 2.014 -5.333 126 HN2 NH2 21 H1 NH2 21 -5.685 3.355 -4.442 Start of MODEL 20 1 H1 PCA 1 1HT PCA 1 2.587 4.351 9.248 2 H2 PCA 1 2HT PCA 1 1.185 4.227 8.292 3 HA PCA 1 HA PCA 1 3.602 5.390 7.521 4 HB2 PCA 1 1HB PCA 1 4.832 3.623 6.761 5 HB3 PCA 1 2HB PCA 1 3.579 3.339 5.541 6 HG2 PCA 1 1HG PCA 1 4.194 1.743 7.836 7 HG3 PCA 1 2HG PCA 1 2.891 1.497 6.653 8 H ASN 2 H ASN 2 2.985 6.803 5.864 9 HA ASN 2 HA ASN 2 0.222 6.804 4.936 10 HB2 ASN 2 2HB ASN 2 2.632 8.373 3.964 11 HB3 ASN 2 1HB ASN 2 0.942 8.841 3.801 12 HD21 ASN 2 1HD2 ASN 2 -0.260 9.119 6.001 13 HD22 ASN 2 2HD2 ASN 2 0.645 9.743 7.292 14 H CYS 3 H CYS 3 0.781 4.409 4.050 15 HA CYS 3 HA CYS 3 2.187 3.953 1.629 16 HB2 CYS 3 2HB CYS 3 0.854 2.414 3.336 17 HB3 CYS 3 1HB CYS 3 -0.446 2.612 2.162 18 H CYS 4 H CYS 4 -1.192 5.005 2.065 19 HA CYS 4 HA CYS 4 -1.660 5.163 -0.843 20 HB2 CYS 4 2HB CYS 4 -3.153 5.607 1.709 21 HB3 CYS 4 1HB CYS 4 -3.776 6.408 0.267 22 H ASN 5 H ASN 5 0.000 7.162 1.238 23 HA ASN 5 HA ASN 5 -0.821 9.645 -0.184 24 HB2 ASN 5 2HB ASN 5 -0.599 9.172 2.457 25 HB3 ASN 5 1HB ASN 5 1.072 9.627 2.131 26 HD21 ASN 5 1HD2 ASN 5 1.374 11.794 1.012 27 HD22 ASN 5 2HD2 ASN 5 0.239 13.017 1.328 28 H GLY 6 H GLY 6 0.926 7.439 -1.243 29 HA2 GLY 6 2HA GLY 6 2.636 8.254 -2.978 30 HA3 GLY 6 1HA GLY 6 3.469 8.959 -1.600 31 H GLY 7 H GLY 7 1.920 5.774 -1.386 32 HA2 GLY 7 2HA GLY 7 4.609 4.493 -1.649 33 HA3 GLY 7 1HA GLY 7 3.707 4.260 -0.156 34 H CYS 8 H CYS 8 2.338 4.364 -3.435 35 HA CYS 8 HA CYS 8 1.278 1.600 -2.954 36 HB2 CYS 8 2HB CYS 8 0.087 3.979 -3.683 37 HB3 CYS 8 1HB CYS 8 0.258 3.154 -5.231 38 H SER 9 H SER 9 3.902 2.843 -4.477 39 HA SER 9 HA SER 9 3.795 1.753 -7.134 40 HB2 SER 9 2HB SER 9 5.511 3.269 -5.637 41 HB3 SER 9 1HB SER 9 6.380 1.740 -5.693 42 HG SER 9 HG SER 9 6.983 2.610 -7.564 43 H SER 10 H SER 10 4.465 0.326 -3.982 44 HA SER 10 HA SER 10 5.399 -2.223 -5.133 45 HB2 SER 10 2HB SER 10 5.243 -2.644 -2.504 46 HB3 SER 10 1HB SER 10 6.570 -1.724 -3.201 47 HG SER 10 HG SER 10 5.874 -0.188 -1.933 48 H LYS 11 H LYS 11 4.134 -4.040 -5.259 49 HA LYS 11 HA LYS 11 1.315 -3.948 -5.358 50 HB2 LYS 11 2HB LYS 11 3.422 -6.068 -5.146 51 HB3 LYS 11 1HB LYS 11 1.730 -6.551 -4.984 52 HG2 LYS 11 2HG LYS 11 1.273 -5.264 -7.136 53 HG3 LYS 11 1HG LYS 11 3.023 -5.123 -7.323 54 HD2 LYS 11 2HD LYS 11 3.295 -7.341 -7.827 55 HD3 LYS 11 1HD LYS 11 1.981 -7.854 -6.767 56 HE2 LYS 11 2HE LYS 11 0.726 -8.109 -8.653 57 HE3 LYS 11 1HE LYS 11 0.716 -6.336 -8.781 58 HZ1 LYS 11 3HZ LYS 11 1.686 -7.329 -10.775 59 HZ2 LYS 11 1HZ LYS 11 2.840 -8.145 -9.834 60 HZ3 LYS 11 2HZ LYS 11 2.866 -6.450 -9.925 61 H TRP 12 H TRP 12 3.383 -4.688 -2.545 62 HA TRP 12 HA TRP 12 1.494 -5.863 -0.808 63 HB2 TRP 12 2HB TRP 12 3.906 -5.645 -0.373 64 HB3 TRP 12 1HB TRP 12 3.727 -3.900 -0.203 65 HD1 TRP 12 HD TRP 12 3.252 -3.035 2.152 66 HE1 TRP 12 1HE TRP 12 2.532 -4.094 4.391 67 HE3 TRP 12 3HE TRP 12 2.251 -7.813 0.620 68 HZ2 TRP 12 2HZ TRP 12 1.629 -6.587 5.390 69 HZ3 TRP 12 3HZ TRP 12 1.440 -9.499 2.238 70 HH2 TRP 12 HH TRP 12 1.123 -8.892 4.624 71 H CYS 13 H CYS 13 2.025 -2.377 -1.418 72 HA CYS 13 HA CYS 13 0.375 -1.287 0.579 73 HB2 CYS 13 2HB CYS 13 1.814 -0.197 -1.314 74 HB3 CYS 13 1HB CYS 13 0.307 -0.230 -2.234 75 H ARG 14 H ARG 14 -0.676 -2.589 -2.577 76 HA ARG 14 HA ARG 14 -3.503 -1.989 -2.083 77 HB2 ARG 14 2HB ARG 14 -2.383 -2.163 -4.322 78 HB3 ARG 14 1HB ARG 14 -2.171 -3.892 -4.044 79 HG2 ARG 14 2HG ARG 14 -4.166 -3.935 -5.200 80 HG3 ARG 14 1HG ARG 14 -4.792 -3.791 -3.561 81 HD2 ARG 14 2HD ARG 14 -4.194 -1.159 -4.650 82 HD3 ARG 14 1HD ARG 14 -5.326 -2.042 -5.701 83 HE ARG 14 HE ARG 14 -5.758 -1.776 -2.738 84 HH11 ARG 14 1HH2 ARG 14 -7.454 -3.720 -4.022 85 HH12 ARG 14 2HH2 ARG 14 -8.840 -2.808 -4.502 86 HH21 ARG 14 1HH1 ARG 14 -7.256 0.230 -4.164 87 HH22 ARG 14 2HH1 ARG 14 -8.742 -0.566 -4.567 88 H ASP 15 H ASP 15 -1.330 -4.573 -1.246 89 HA ASP 15 HA ASP 15 -3.137 -6.767 -0.940 90 HB2 ASP 15 2HB ASP 15 -0.455 -6.207 -0.736 91 HB3 ASP 15 1HB ASP 15 -0.885 -6.446 0.953 92 H HIS 16 H HIS 16 -1.754 -4.640 1.550 93 HA HIS 16 HA HIS 16 -3.889 -5.383 3.472 94 HB2 HIS 16 2HB HIS 16 -2.253 -4.487 5.089 95 HB3 HIS 16 1HB HIS 16 -1.446 -5.599 3.988 96 HD1 HIS 16 1HD HIS 16 -1.859 -1.892 4.635 97 HD2 HIS 16 2HD HIS 16 0.491 -4.455 2.350 98 HE1 HIS 16 1HE HIS 16 -0.088 -0.469 3.517 99 H ALA 17 H ALA 17 -2.604 -2.549 1.766 100 HA ALA 17 HA ALA 17 -4.485 -0.774 3.216 101 HB1 ALA 17 3HB ALA 17 -2.945 0.534 1.174 102 HB2 ALA 17 1HB ALA 17 -1.904 -0.606 2.026 103 HB3 ALA 17 2HB ALA 17 -2.758 0.644 2.926 104 H ARG 18 H ARG 18 -6.548 -0.915 2.383 105 HA ARG 18 HA ARG 18 -7.033 -1.280 -0.501 106 HB2 ARG 18 2HB ARG 18 -8.763 -0.936 1.956 107 HB3 ARG 18 1HB ARG 18 -9.427 -1.191 0.342 108 HG2 ARG 18 2HG ARG 18 -8.898 -3.396 0.348 109 HG3 ARG 18 1HG ARG 18 -7.300 -3.104 1.035 110 HD2 ARG 18 2HD ARG 18 -9.433 -2.558 2.963 111 HD3 ARG 18 1HD ARG 18 -9.453 -4.241 2.392 112 HE ARG 18 HE ARG 18 -6.837 -3.033 3.231 113 HH11 ARG 18 1HH1 ARG 18 -8.770 -3.848 5.410 114 HH12 ARG 18 2HH1 ARG 18 -8.194 -5.430 5.785 115 HH21 ARG 18 1HH2 ARG 18 -6.357 -5.713 2.892 116 HH22 ARG 18 2HH2 ARG 18 -6.829 -6.477 4.370 117 H CYS 19 H CYS 19 -6.566 1.438 1.546 118 HA CYS 19 HA CYS 19 -8.362 3.388 0.495 119 HB2 CYS 19 2HB CYS 19 -6.545 4.974 1.300 120 HB3 CYS 19 1HB CYS 19 -7.085 3.789 2.482 121 H CYS 20 H CYS 20 -5.692 1.871 -1.082 122 HA CYS 20 HA CYS 20 -5.097 4.098 -2.906 123 HB2 CYS 20 2HB CYS 20 -3.761 1.899 -2.018 124 HB3 CYS 20 1HB CYS 20 -4.317 1.320 -3.587 125 HN1 NH2 21 H2 NH2 21 -7.730 3.439 -5.196 126 HN2 NH2 21 H1 NH2 21 -7.022 4.568 -4.153