*HEADER SIGNALING PROTEIN 16-JUL-08 SMS20032 *TITLE SOLUTION STRUCTURE OF GELATINASE BIOSYNTHESIS-ACTIVATING PHEROMONE *TITLE 2 (GBAP), A 11-RESIDUE PEPTIDE LACTONE, FROM THE GRAM-POSITIVE *TITLE 3 BACTERIUM ENTEROCOCCUS FAECALIS *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: PROTEIN FSRB; *COMPND 3 CHAIN: A; *COMPND 4 FRAGMENT: UNP RESIDUES 220-230; *COMPND 5 SYNONYM: AGRBFS; *COMPND 6 ENGINEERED: YES; *COMPND 7 OTHER_DETAILS: GELATINASE BIOSYNTHESIS-ACTIVATING PHEROMONE (GBAP) *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: ENTEROCOCCUS FAECALIS OG1RF; *SOURCE 4 ORGANISM_TAXID: 474186; *SOURCE 5 OTHER_DETAILS: CHEMICAL SYNTHESIZED *KEYWDS A 11-RESIDUE PEPTIDE LACTONE, SIGNALING PROTEIN *EXPDTA SOLUTION NMR *NUMMDL 10 *AUTHOR K.NAGATA, K.NISHIGUCHI, Y.KAMEDA, K.SONOMOTO, J.NAKAYAMA, M.TANOKURA 6 ILE HN 7 PHE HN 3.86 7 PHE HN 8 GLY HN 3.29 9 GLN HN 10 TRP HN 3.86 6 ILE HN 9 GLN HN 3.60 8 GLY HN 9 GLN HN 3.03 10 TRP HA 11 CMET HN 3.13 4 PRO HA 5 ASN HN 3.03 9 GLN HA 11 CMET HN 3.91 5 ASN HA 6 ILE HN 3.18 9 GLN HA 10 TRP HN 2.92 7 PHE HA 8 GLY HN 3.29 3 SERO HN 3 SERO QB 4.48 8 GLY HN 8 GLY HA2 2.98 8 GLY HA2 9 GLN HN 3.76 2 ASN HN 2 ASN HB3 3.55 2 ASN HN 2 ASN HB2 3.55 8 GLY HA1 9 GLN HN 3.76 8 GLY HN 8 GLY HA1 2.98 10 TRP HB3 11 CMET HN 4.22 10 TRP HN 10 TRP HB3 3.24 10 TRP HB2 11 CMET HN 4.22 10 TRP HN 10 TRP HB2 3.24 5 ASN HN 5 ASN HB3 3.29 11 CMET HN 11 CMET HB3 3.76 9 GLN HB3 10 TRP HN 3.76 9 GLN HN 9 GLN HB3 3.55 11 CMET HN 11 CMET HB2 3.76 9 GLN HB2 10 TRP HN 3.76 9 GLN HN 9 GLN HB2 3.55 6 ILE HN 6 ILE HB 3.39 5 ASN HN 5 ASN HB2 3.29 5 ASN HN 6 ILE HN 3.44 7 PHE HN 7 PHE HA 2.82 6 ILE HA 7 PHE HN 2.87 7 PHE HN 7 PHE HB3 3.55 7 PHE HN 7 PHE HB2 3.55 6 ILE HB 7 PHE HN 3.91 7 PHE HA 7 PHE HB3 3.39 7 PHE HA 7 PHE HB2 3.39 6 ILE HA 6 ILE HB 3.24 7 PHE HN 7 PHE QD 7.80 10 TRP HN 10 TRP HE3 5.37 10 TRP HN 10 TRP HD1 4.33 9 GLN HN 10 TRP HH2 3.24 7 PHE HA 7 PHE QD 6.14 10 TRP HA 10 TRP HE3 4.17 10 TRP HB3 10 TRP HE3 4.22 10 TRP HB2 10 TRP HE3 4.22 11 CMET HN 11 CMET HG3 4.74 10 TRP HB3 10 TRP HD1 3.76 10 TRP HB2 10 TRP HD1 3.76 11 CMET HN 11 CMET HG2 4.74 9 GLN HN 9 GLN HG3 5.37 9 GLN HN 9 GLN HG2 5.37 6 ILE HN 6 ILE HG13 5.16 5 ASN HB2 10 TRP HH2 5.06 6 ILE HN 6 ILE HG12 5.16 5 ASN HB3 10 TRP HH2 5.06 6 ILE HB 11 CMET HG3 5.42 6 ILE HB 11 CMET HG2 5.42 4 PRO HG2 6 ILE HG13 5.73 6 ILE HA 6 ILE HG13 4.17 4 PRO HG3 6 ILE HG13 5.73 6 ILE HA 6 ILE HG12 4.17 4 PRO HG3 6 ILE HG12 5.73 4 PRO HG2 6 ILE HG12 5.73 6 ILE QG2 7 PHE HZ 5.77 6 ILE HN 6 ILE QG2 6.14 6 ILE QG2 7 PHE HN 5.15 6 ILE QG2 6 ILE HG13 4.16 6 ILE QG2 6 ILE HG12 4.16 4 PRO HG3 6 ILE QG2 6.24 4 PRO HG2 6 ILE QG2 6.24 6 ILE HA 6 ILE QD1 4.16 6 ILE HB 6 ILE QD1 4.00 2 ASN HN 2 ASN QB 3.11 3 SERO HA 4 PRO QD 2.60 4 PRO QB 6 ILE QG2 5.22 4 PRO QB 6 ILE QG1 4.44 4 PRO QG 6 ILE HB 5.20 4 PRO QG 6 ILE QG2 5.40 4 PRO QG 6 ILE QG1 4.42 5 ASN HN 5 ASN QB 2.85 5 ASN QB 10 TRP HE3 5.15 5 ASN QB 10 TRP HZ2 5.49 5 ASN QB 10 TRP HH2 4.25 6 ILE HN 6 ILE QG1 4.60 6 ILE HA 6 ILE QG1 3.58 6 ILE QG2 6 ILE QG1 3.69 6 ILE QG2 11 CMET QG 6.21 6 ILE QG1 7 PHE HN 5.69 6 ILE QD1 7 PHE QB 5.48 7 PHE HN 7 PHE QB 3.17 7 PHE HA 7 PHE QB 3.03 8 GLY QA 9 GLN HN 3.35 9 GLN HN 9 GLN QB 2.98 9 GLN HN 9 GLN QG 4.62 9 GLN QB 10 TRP HN 3.24 10 TRP HN 10 TRP QB 2.77 10 TRP QB 10 TRP HD1 3.14 10 TRP QB 10 TRP HE3 3.38 10 TRP QB 11 CMET HN 3.59 11 CMET HN 11 CMET QB 3.03 11 CMET HN 11 CMET QG 4.03 11 CMET QB 11 CMET QG 2.87 11 CMET C 3 SERO OG 1.41 11 CMET CA 3 SERO OG 2.46 11 CMET OA 3 SERO OG 2.33 11 CMET C 3 SERO CB 2.26 11 CMET OB 3 SERO OG 0.00 11 CMET C 3 SERO OG 1.41 11 CMET CA 3 SERO OG 2.46 11 CMET OA 3 SERO OG 2.33 11 CMET C 3 SERO CB 2.26 11 CMET OB 3 SERO OG 0.00 02 ASN PHI -90.0 -40.0 03 SERO PHI -90.0 -40.0 05 ASN PHI -160.0 -80.0 06 ILE PHI -160.0 -70.0 07 PHE PHI -160.0 -70.0 08 GLY PHI -140.0 -100.0 09 GLN PHI -140.0 -100.0 10 TRP PHI -160.0 -80.0 assign (resid 6 and name HN )(resid 7 and name HN ) 3.36 1.56 0.5 assign (resid 7 and name HN )(resid 8 and name HN ) 2.79 0.99 0.5 assign (resid 9 and name HN )(resid 10 and name HN ) 3.36 1.56 0.5 assign (resid 6 and name HN )(resid 9 and name HN ) 3.10 1.30 0.5 assign (resid 8 and name HN )(resid 9 and name HN ) 2.53 0.73 0.5 assign (resid 10 and name HA )(resid 11 and name HN ) 2.63 0.83 0.5 assign (resid 4 and name HA )(resid 5 and name HN ) 2.53 0.73 0.5 assign (resid 9 and name HA )(resid 11 and name HN ) 3.41 1.61 0.5 assign (resid 5 and name HA )(resid 6 and name HN ) 2.68 0.88 0.5 assign (resid 9 and name HA )(resid 10 and name HN ) 2.42 0.62 0.5 assign (resid 7 and name HA )(resid 8 and name HN ) 2.79 0.99 0.5 assign (resid 3 and name HN )(resid 3 and name HB* ) 3.98 2.18 0.5 assign (resid 8 and name HN )(resid 8 and name HA1 ) 2.48 0.68 0.5 assign (resid 8 and name HA1 )(resid 9 and name HN ) 3.26 1.46 0.5 assign (resid 2 and name HN )(resid 2 and name HB1 ) 3.05 1.25 0.5 assign (resid 2 and name HN )(resid 2 and name HB2 ) 3.05 1.25 0.5 assign (resid 8 and name HA2 )(resid 9 and name HN ) 3.26 1.46 0.5 assign (resid 8 and name HN )(resid 8 and name HA2 ) 2.48 0.68 0.5 assign (resid 10 and name HB1 )(resid 11 and name HN ) 3.72 1.92 0.5 assign (resid 10 and name HN )(resid 10 and name HB1 ) 2.74 0.94 0.5 assign (resid 10 and name HB2 )(resid 11 and name HN ) 3.72 1.92 0.5 assign (resid 10 and name HN )(resid 10 and name HB2 ) 2.74 0.94 0.5 assign (resid 5 and name HN )(resid 5 and name HB1 ) 2.79 0.99 0.5 assign (resid 11 and name HN )(resid 11 and name HB1 ) 3.26 1.46 0.5 assign (resid 9 and name HB1 )(resid 10 and name HN ) 3.26 1.46 0.5 assign (resid 9 and name HN )(resid 9 and name HB1 ) 3.05 1.25 0.5 assign (resid 11 and name HN )(resid 11 and name HB2 ) 3.26 1.46 0.5 assign (resid 9 and name HB2 )(resid 10 and name HN ) 3.26 1.46 0.5 assign (resid 9 and name HN )(resid 9 and name HB2 ) 3.05 1.25 0.5 assign (resid 6 and name HN )(resid 6 and name HB ) 2.89 1.09 0.5 assign (resid 5 and name HN )(resid 5 and name HB2 ) 2.79 0.99 0.5 assign (resid 5 and name HN )(resid 6 and name HN ) 2.94 1.14 0.5 assign (resid 7 and name HN )(resid 7 and name HA ) 2.32 0.52 0.5 assign (resid 6 and name HA )(resid 7 and name HN ) 2.37 0.57 0.5 assign (resid 7 and name HN )(resid 7 and name HB1 ) 3.05 1.25 0.5 assign (resid 7 and name HN )(resid 7 and name HB2 ) 3.05 1.25 0.5 assign (resid 6 and name HB )(resid 7 and name HN ) 3.41 1.61 0.5 assign (resid 7 and name HA )(resid 7 and name HB1 ) 2.89 1.09 0.5 assign (resid 7 and name HA )(resid 7 and name HB2 ) 2.89 1.09 0.5 assign (resid 6 and name HA )(resid 6 and name HB ) 2.74 0.94 0.5 assign (resid 7 and name HN )(resid 7 and name HD* ) 7.30 5.50 0.5 assign (resid 10 and name HN )(resid 10 and name HE3 ) 4.87 3.07 0.5 assign (resid 10 and name HN )(resid 10 and name HD1 ) 3.83 2.03 0.5 assign (resid 9 and name HN )(resid 10 and name HH2 ) 2.74 0.94 0.5 assign (resid 7 and name HA )(resid 7 and name HD* ) 5.64 3.84 0.5 assign (resid 10 and name HA )(resid 10 and name HE3 ) 3.67 1.87 0.5 assign (resid 10 and name HB1 )(resid 10 and name HE3 ) 3.72 1.92 0.5 assign (resid 10 and name HB2 )(resid 10 and name HE3 ) 3.72 1.92 0.5 assign (resid 11 and name HN )(resid 11 and name HG1 ) 4.24 2.44 0.5 assign (resid 10 and name HB1 )(resid 10 and name HD1 ) 3.26 1.46 0.5 assign (resid 10 and name HB2 )(resid 10 and name HD1 ) 3.26 1.46 0.5 assign (resid 11 and name HN )(resid 11 and name HG2 ) 4.24 2.44 0.5 assign (resid 9 and name HN )(resid 9 and name HG1 ) 4.87 3.07 0.5 assign (resid 9 and name HN )(resid 9 and name HG2 ) 4.87 3.07 0.5 assign (resid 6 and name HN )(resid 6 and name HG11 ) 4.66 2.86 0.5 assign (resid 5 and name HB2 )(resid 10 and name HH2 ) 4.56 2.76 0.5 assign (resid 6 and name HN )(resid 6 and name HG12 ) 4.66 2.86 0.5 assign (resid 5 and name HB1 )(resid 10 and name HH2 ) 4.56 2.76 0.5 assign (resid 6 and name HB )(resid 11 and name HG1 ) 4.92 3.12 0.5 assign (resid 6 and name HB )(resid 11 and name HG2 ) 4.92 3.12 0.5 assign (resid 4 and name HG2 )(resid 6 and name HG11 ) 5.23 3.43 0.5 assign (resid 6 and name HA )(resid 6 and name HG11 ) 3.67 1.87 0.5 assign (resid 4 and name HG1 )(resid 6 and name HG11 ) 5.23 3.43 0.5 assign (resid 6 and name HA )(resid 6 and name HG12 ) 3.67 1.87 0.5 assign (resid 4 and name HG1 )(resid 6 and name HG12 ) 5.23 3.43 0.5 assign (resid 4 and name HG2 )(resid 6 and name HG12 ) 5.23 3.43 0.5 assign (resid 6 and name HG2* )(resid 7 and name HZ ) 5.27 3.47 0.5 assign (resid 6 and name HN )(resid 6 and name HG2* ) 5.64 3.84 0.5 assign (resid 6 and name HG2* )(resid 7 and name HN ) 4.65 2.85 0.5 assign (resid 6 and name HG2* )(resid 6 and name HG11 ) 3.66 1.86 0.5 assign (resid 6 and name HG2* )(resid 6 and name HG12 ) 3.66 1.86 0.5 assign (resid 4 and name HG1 )(resid 6 and name HG2* ) 5.74 3.94 0.5 assign (resid 4 and name HG2 )(resid 6 and name HG2* ) 5.74 3.94 0.5 assign (resid 6 and name HA )(resid 6 and name HD1* ) 3.66 1.86 0.5 assign (resid 6 and name HB )(resid 6 and name HD1* ) 3.50 1.70 0.5 assign (resid 2 and name HN )(resid 2 and name HB* ) 2.61 0.81 0.5 assign (resid 3 and name HA )(resid 4 and name HD* ) 2.10 0.30 0.5 assign (resid 4 and name HB* )(resid 6 and name HG2* ) 4.72 2.92 0.5 assign (resid 4 and name HB* )(resid 6 and name HG1* ) 3.94 2.14 0.5 assign (resid 4 and name HG* )(resid 6 and name HB ) 4.70 2.90 0.5 assign (resid 4 and name HG* )(resid 6 and name HG2* ) 4.90 3.10 0.5 assign (resid 4 and name HG* )(resid 6 and name HG1* ) 3.92 2.12 0.5 assign (resid 5 and name HN )(resid 5 and name HB* ) 2.35 0.55 0.5 assign (resid 5 and name HB* )(resid 10 and name HE3 ) 4.65 2.85 0.5 assign (resid 5 and name HB* )(resid 10 and name HZ2 ) 4.99 3.19 0.5 assign (resid 5 and name HB* )(resid 10 and name HH2 ) 3.75 1.95 0.5 assign (resid 6 and name HN )(resid 6 and name HG1* ) 4.10 2.30 0.5 assign (resid 6 and name HA )(resid 6 and name HG1* ) 3.08 1.28 0.5 assign (resid 6 and name HG2* )(resid 6 and name HG1* ) 3.19 1.39 0.5 assign (resid 6 and name HG2* )(resid 11 and name HG* ) 5.71 3.91 0.5 assign (resid 6 and name HG1* )(resid 7 and name HN ) 5.19 3.39 0.5 assign (resid 6 and name HD1* )(resid 7 and name HB* ) 4.98 3.18 0.5 assign (resid 7 and name HN )(resid 7 and name HB* ) 2.67 0.87 0.5 assign (resid 7 and name HA )(resid 7 and name HB* ) 2.53 0.73 0.5 assign (resid 8 and name HA* )(resid 9 and name HN ) 2.85 1.05 0.5 assign (resid 9 and name HN )(resid 9 and name HB* ) 2.48 0.68 0.5 assign (resid 9 and name HN )(resid 9 and name HG* ) 4.12 2.32 0.5 assign (resid 9 and name HB* )(resid 10 and name HN ) 2.74 0.94 0.5 assign (resid 10 and name HN )(resid 10 and name HB* ) 2.27 0.47 0.5 assign (resid 10 and name HB* )(resid 10 and name HD1 ) 2.64 0.84 0.5 assign (resid 10 and name HB* )(resid 10 and name HE3 ) 2.88 1.08 0.5 assign (resid 10 and name HB* )(resid 11 and name HN ) 3.09 1.29 0.5 assign (resid 11 and name HN )(resid 11 and name HB* ) 2.53 0.73 0.5 assign (resid 11 and name HN )(resid 11 and name HG* ) 3.53 1.73 0.5 assign (resid 11 and name HB* )(resid 11 and name HG* ) 2.37 0.57 0.5 ASSIgn (resid 1 and name C)(resid 2 and name N)(resid 2 and name CA)(resid 2 and name C) 1.0 -65.0 50.0 2 ASSIgn (resid 2 and name C)(resid 3 and name N)(resid 3 and name CA)(resid 3 and name C) 1.0 -65.0 50.0 2 ASSIgn (resid 4 and name C)(resid 5 and name N)(resid 5 and name CA)(resid 5 and name C) 1.0 -120.0 80.0 2 ASSIgn (resid 5 and name C)(resid 6 and name N)(resid 6 and name CA)(resid 6 and name C) 1.0 -115.0 90.0 2 ASSIgn (resid 6 and name C)(resid 7 and name N)(resid 7 and name CA)(resid 7 and name C) 1.0 -115.0 90.0 2 ASSIgn (resid 7 and name C)(resid 8 and name N)(resid 8 and name CA)(resid 8 and name C) 1.0 -120.0 40.0 2 ASSIgn (resid 8 and name C)(resid 9 and name N)(resid 9 and name CA)(resid 9 and name C) 1.0 -120.0 40.0 2 ASSIgn (resid 9 and name C)(resid 10 and name N)(resid 10 and name CA)(resid 10 and name C) 1.0 -120 80.0 2 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 GLN 1 HT1 GLN 1 6.553 -6.663 2.364 2 H2 GLN 1 HT2 GLN 1 5.888 -6.445 0.797 3 H3 GLN 1 HT3 GLN 1 4.889 -6.290 2.184 4 HA GLN 1 HA GLN 1 7.212 -4.577 1.636 5 HB2 GLN 1 HB2 GLN 1 4.741 -4.713 0.259 6 HB3 GLN 1 HB1 GLN 1 4.665 -3.286 1.281 7 HG2 GLN 1 HG2 GLN 1 5.743 -2.223 -0.343 8 HG3 GLN 1 HG1 GLN 1 7.176 -3.127 0.145 9 HE21 GLN 1 HE21 GLN 1 7.268 -2.377 -2.347 10 HE22 GLN 1 HE22 GLN 1 6.893 -3.656 -3.447 11 H ASN 2 HN ASN 2 6.284 -2.291 2.587 12 HA ASN 2 HA ASN 2 6.105 -2.753 5.444 13 HB2 ASN 2 HB2 ASN 2 7.331 -0.845 3.850 14 HB3 ASN 2 HB1 ASN 2 5.963 0.022 4.537 15 HD21 ASN 2 HD21 ASN 2 9.106 -0.761 4.966 16 HD22 ASN 2 HD22 ASN 2 9.240 -0.521 6.672 17 H SER 3 HN SER 3 4.195 -1.160 2.914 18 HA SER 3 HA SER 3 2.019 -0.707 4.835 19 HB2 SER 3 HB2 SER 3 1.336 0.655 2.545 20 HB3 SER 3 HB1 SER 3 2.178 1.342 3.935 21 HA PRO 4 HA PRO 4 -1.048 -3.352 3.125 22 HB2 PRO 4 HB2 PRO 4 -3.099 -1.649 2.415 23 HB3 PRO 4 HB1 PRO 4 -2.777 -2.191 4.066 24 HG2 PRO 4 HG2 PRO 4 -1.964 0.350 2.707 25 HG3 PRO 4 HG1 PRO 4 -2.615 0.114 4.342 26 HD2 PRO 4 HD2 PRO 4 -0.010 0.495 3.981 27 HD3 PRO 4 HD1 PRO 4 -0.582 -0.697 5.165 28 H ASN 5 HN ASN 5 -1.765 -4.283 1.280 29 HA ASN 5 HA ASN 5 -0.891 -3.246 -1.210 30 HB2 ASN 5 HB2 ASN 5 -2.563 -5.337 -1.782 31 HB3 ASN 5 HB1 ASN 5 -0.834 -5.479 -1.514 32 HD21 ASN 5 HD21 ASN 5 -0.094 -6.183 0.513 33 HD22 ASN 5 HD22 ASN 5 -1.110 -7.117 1.553 34 H ILE 6 HN ILE 6 -2.178 -1.263 -0.616 35 HA ILE 6 HA ILE 6 -4.968 -1.378 -0.668 36 HB ILE 6 HB ILE 6 -3.746 1.149 -1.487 37 HG12 ILE 6 HG12 ILE 6 -3.410 1.277 1.253 38 HG13 ILE 6 HG11 ILE 6 -2.669 -0.249 0.777 39 HG21 ILE 6 HG21 ILE 6 -5.324 1.294 0.889 40 HG22 ILE 6 HG22 ILE 6 -6.147 0.340 -0.343 41 HG23 ILE 6 HG23 ILE 6 -5.619 1.987 -0.709 42 HD11 ILE 6 HD11 ILE 6 -1.966 1.548 -1.193 43 HD12 ILE 6 HD12 ILE 6 -0.943 0.878 0.086 44 HD13 ILE 6 HD13 ILE 6 -1.787 2.407 0.335 45 H PHE 7 HN PHE 7 -5.173 0.869 -2.471 46 HA PHE 7 HA PHE 7 -6.133 -0.165 -4.744 47 HB2 PHE 7 HB2 PHE 7 -4.782 2.409 -4.041 48 HB3 PHE 7 HB1 PHE 7 -5.370 2.145 -5.685 49 HD1 PHE 7 HD1 PHE 7 -7.784 0.421 -4.801 50 HD2 PHE 7 HD2 PHE 7 -6.300 4.204 -3.519 51 HE1 PHE 7 HE1 PHE 7 -10.019 1.011 -3.984 52 HE2 PHE 7 HE2 PHE 7 -8.548 4.801 -2.706 53 HZ PHE 7 HZ PHE 7 -10.398 3.198 -2.926 54 H GLY 8 HN GLY 8 -3.218 1.631 -5.075 55 HA2 GLY 8 HA2 GLY 8 -1.881 -0.624 -6.368 56 HA3 GLY 8 HA1 GLY 8 -2.105 0.860 -7.292 57 H GLN 9 HN GLN 9 -1.356 0.450 -3.863 58 HA GLN 9 HA GLN 9 1.295 1.436 -4.271 59 HB2 GLN 9 HB2 GLN 9 0.169 2.812 -2.103 60 HB3 GLN 9 HB1 GLN 9 0.846 3.441 -3.584 61 HG2 GLN 9 HG2 GLN 9 -1.979 2.518 -3.515 62 HG3 GLN 9 HG1 GLN 9 -1.550 4.104 -2.881 63 HE21 GLN 9 HE21 GLN 9 -3.275 3.717 -5.043 64 HE22 GLN 9 HE22 GLN 9 -2.536 4.379 -6.457 65 H TRP 10 HN TRP 10 2.555 0.393 -3.016 66 HA TRP 10 HA TRP 10 1.587 -1.162 -0.766 67 HB2 TRP 10 HB2 TRP 10 4.233 -1.216 -2.137 68 HB3 TRP 10 HB1 TRP 10 3.443 -2.466 -1.213 69 HD1 TRP 10 HD1 TRP 10 4.445 -2.837 -4.361 70 HE1 TRP 10 HE1 TRP 10 2.681 -3.460 -6.150 71 HE3 TRP 10 HE3 TRP 10 0.278 -1.638 -1.776 72 HZ2 TRP 10 HZ2 TRP 10 -0.179 -3.396 -6.391 73 HZ3 TRP 10 HZ3 TRP 10 -1.917 -1.902 -2.808 74 HH2 TRP 10 HH2 TRP 10 -2.147 -2.750 -5.042 75 H MET 11 HN MET 11 2.018 1.615 -0.917 76 HA MET 11 HA MET 11 4.133 2.885 0.129 77 HB2 MET 11 HB2 MET 11 2.473 4.466 1.131 78 HB3 MET 11 HB1 MET 11 2.251 4.110 -0.570 79 HG2 MET 11 HG2 MET 11 0.160 3.481 -0.226 80 HG3 MET 11 HG1 MET 11 0.679 2.263 0.942 81 HE1 MET 11 HE1 MET 11 -1.098 5.566 0.326 82 HE2 MET 11 HE2 MET 11 0.529 6.171 0.664 83 HE3 MET 11 HE3 MET 11 -0.805 6.522 1.781 Start of MODEL 2 1 H1 GLN 1 HT1 GLN 1 6.193 -3.237 -0.625 2 H2 GLN 1 HT2 GLN 1 5.493 -2.437 0.722 3 H3 GLN 1 HT3 GLN 1 4.541 -3.485 -0.243 4 HA GLN 1 HA GLN 1 5.289 -5.308 0.690 5 HB2 GLN 1 HB2 GLN 1 7.773 -4.059 0.138 6 HB3 GLN 1 HB1 GLN 1 7.844 -4.617 1.804 7 HG2 GLN 1 HG2 GLN 1 6.783 -6.789 0.616 8 HG3 GLN 1 HG1 GLN 1 7.749 -6.145 -0.709 9 HE21 GLN 1 HE21 GLN 1 10.025 -5.723 -0.252 10 HE22 GLN 1 HE22 GLN 1 10.857 -6.753 0.857 11 H ASN 2 HN ASN 2 6.306 -2.334 2.372 12 HA ASN 2 HA ASN 2 5.734 -3.455 4.966 13 HB2 ASN 2 HB2 ASN 2 7.279 -1.332 4.028 14 HB3 ASN 2 HB1 ASN 2 5.955 -0.547 4.882 15 HD21 ASN 2 HD21 ASN 2 6.998 0.139 6.659 16 HD22 ASN 2 HD22 ASN 2 7.781 -0.898 7.799 17 H SER 3 HN SER 3 4.365 -0.741 3.075 18 HA SER 3 HA SER 3 2.072 -0.497 4.755 19 HB2 SER 3 HB2 SER 3 2.028 0.587 1.977 20 HB3 SER 3 HB1 SER 3 1.500 1.326 3.482 21 HA PRO 4 HA PRO 4 -0.972 -3.226 3.134 22 HB2 PRO 4 HB2 PRO 4 -3.038 -1.547 2.371 23 HB3 PRO 4 HB1 PRO 4 -2.740 -2.095 4.023 24 HG2 PRO 4 HG2 PRO 4 -2.032 0.483 2.704 25 HG3 PRO 4 HG1 PRO 4 -2.585 0.179 4.361 26 HD2 PRO 4 HD2 PRO 4 -0.005 0.683 3.793 27 HD3 PRO 4 HD1 PRO 4 -0.465 -0.428 5.095 28 H ASN 5 HN ASN 5 -1.730 -4.181 1.271 29 HA ASN 5 HA ASN 5 -0.818 -3.113 -1.207 30 HB2 ASN 5 HB2 ASN 5 -2.355 -5.284 -1.824 31 HB3 ASN 5 HB1 ASN 5 -0.626 -5.334 -1.524 32 HD21 ASN 5 HD21 ASN 5 0.007 -5.720 0.774 33 HD22 ASN 5 HD22 ASN 5 -0.946 -6.831 1.689 34 H ILE 6 HN ILE 6 -2.173 -1.224 -0.657 35 HA ILE 6 HA ILE 6 -4.948 -1.396 -0.671 36 HB ILE 6 HB ILE 6 -3.767 1.110 -1.600 37 HG12 ILE 6 HG12 ILE 6 -3.499 1.233 1.173 38 HG13 ILE 6 HG11 ILE 6 -2.585 -0.171 0.629 39 HG21 ILE 6 HG21 ILE 6 -5.592 1.990 -0.754 40 HG22 ILE 6 HG22 ILE 6 -5.389 1.142 0.779 41 HG23 ILE 6 HG23 ILE 6 -6.158 0.325 -0.578 42 HD11 ILE 6 HD11 ILE 6 -2.128 2.633 0.191 43 HD12 ILE 6 HD12 ILE 6 -2.065 1.686 -1.297 44 HD13 ILE 6 HD13 ILE 6 -1.021 1.273 0.068 45 H PHE 7 HN PHE 7 -5.145 0.796 -2.597 46 HA PHE 7 HA PHE 7 -6.106 -0.400 -4.834 47 HB2 PHE 7 HB2 PHE 7 -4.999 2.279 -4.123 48 HB3 PHE 7 HB1 PHE 7 -5.549 1.968 -5.773 49 HD1 PHE 7 HD1 PHE 7 -7.859 0.316 -5.480 50 HD2 PHE 7 HD2 PHE 7 -6.591 3.561 -3.035 51 HE1 PHE 7 HE1 PHE 7 -10.167 0.610 -4.687 52 HE2 PHE 7 HE2 PHE 7 -8.903 3.869 -2.245 53 HZ PHE 7 HZ PHE 7 -10.681 2.384 -3.058 54 H GLY 8 HN GLY 8 -3.330 1.629 -5.162 55 HA2 GLY 8 HA2 GLY 8 -1.823 -0.536 -6.444 56 HA3 GLY 8 HA1 GLY 8 -2.060 0.976 -7.320 57 H GLN 9 HN GLN 9 -1.497 0.519 -3.869 58 HA GLN 9 HA GLN 9 1.138 1.615 -4.120 59 HB2 GLN 9 HB2 GLN 9 -0.148 2.812 -1.927 60 HB3 GLN 9 HB1 GLN 9 0.591 3.545 -3.330 61 HG2 GLN 9 HG2 GLN 9 -2.214 2.535 -3.409 62 HG3 GLN 9 HG1 GLN 9 -1.836 4.148 -2.807 63 HE21 GLN 9 HE21 GLN 9 -3.467 3.696 -5.028 64 HE22 GLN 9 HE22 GLN 9 -2.669 4.310 -6.432 65 H TRP 10 HN TRP 10 2.370 0.452 -2.972 66 HA TRP 10 HA TRP 10 1.379 -1.256 -0.867 67 HB2 TRP 10 HB2 TRP 10 4.055 -1.185 -2.180 68 HB3 TRP 10 HB1 TRP 10 3.284 -2.496 -1.331 69 HD1 TRP 10 HD1 TRP 10 4.310 -2.707 -4.460 70 HE1 TRP 10 HE1 TRP 10 2.562 -3.279 -6.277 71 HE3 TRP 10 HE3 TRP 10 0.116 -1.642 -1.866 72 HZ2 TRP 10 HZ2 TRP 10 -0.300 -3.241 -6.530 73 HZ3 TRP 10 HZ3 TRP 10 -2.061 -1.887 -2.905 74 HH2 TRP 10 HH2 TRP 10 -2.278 -2.664 -5.154 75 H MET 11 HN MET 11 2.310 1.702 -0.974 76 HA MET 11 HA MET 11 4.106 2.848 0.199 77 HB2 MET 11 HB2 MET 11 2.454 3.275 2.342 78 HB3 MET 11 HB1 MET 11 2.430 4.146 0.822 79 HG2 MET 11 HG2 MET 11 0.600 2.741 0.016 80 HG3 MET 11 HG1 MET 11 0.659 1.772 1.486 81 HE1 MET 11 HE1 MET 11 -0.205 4.639 4.149 82 HE2 MET 11 HE2 MET 11 1.397 4.470 3.436 83 HE3 MET 11 HE3 MET 11 0.501 3.033 3.940 Start of MODEL 3 1 H1 GLN 1 HT1 GLN 1 7.619 1.001 8.675 2 H2 GLN 1 HT2 GLN 1 6.365 0.066 7.969 3 H3 GLN 1 HT3 GLN 1 6.241 1.777 8.014 4 HA GLN 1 HA GLN 1 7.760 2.090 6.400 5 HB2 GLN 1 HB2 GLN 1 8.771 -0.569 7.328 6 HB3 GLN 1 HB1 GLN 1 9.159 -0.040 5.698 7 HG2 GLN 1 HG2 GLN 1 9.744 2.165 7.260 8 HG3 GLN 1 HG1 GLN 1 10.272 0.796 8.237 9 HE21 GLN 1 HE21 GLN 1 12.181 2.459 7.440 10 HE22 GLN 1 HE22 GLN 1 13.129 1.776 6.166 11 H ASN 2 HN ASN 2 7.064 -1.395 6.128 12 HA ASN 2 HA ASN 2 6.085 -1.163 3.478 13 HB2 ASN 2 HB2 ASN 2 7.079 -3.224 4.191 14 HB3 ASN 2 HB1 ASN 2 5.930 -3.393 5.512 15 HD21 ASN 2 HD21 ASN 2 3.769 -3.935 5.022 16 HD22 ASN 2 HD22 ASN 2 3.369 -4.740 3.546 17 H SER 3 HN SER 3 4.118 -0.666 2.727 18 HA SER 3 HA SER 3 1.947 -0.338 4.676 19 HB2 SER 3 HB2 SER 3 1.783 0.792 1.928 20 HB3 SER 3 HB1 SER 3 1.193 1.451 3.452 21 HA PRO 4 HA PRO 4 -0.977 -3.255 3.137 22 HB2 PRO 4 HB2 PRO 4 -3.007 -1.571 2.169 23 HB3 PRO 4 HB1 PRO 4 -2.871 -2.183 3.818 24 HG2 PRO 4 HG2 PRO 4 -2.057 0.444 2.681 25 HG3 PRO 4 HG1 PRO 4 -2.735 0.068 4.276 26 HD2 PRO 4 HD2 PRO 4 -0.149 0.615 3.993 27 HD3 PRO 4 HD1 PRO 4 -0.680 -0.651 5.116 28 H ASN 5 HN ASN 5 -1.787 -4.242 1.271 29 HA ASN 5 HA ASN 5 -0.760 -3.267 -1.208 30 HB2 ASN 5 HB2 ASN 5 -2.403 -5.340 -1.836 31 HB3 ASN 5 HB1 ASN 5 -0.692 -5.502 -1.485 32 HD21 ASN 5 HD21 ASN 5 -3.833 -6.372 -0.620 33 HD22 ASN 5 HD22 ASN 5 -3.465 -7.223 0.837 34 H ILE 6 HN ILE 6 -2.082 -1.304 -0.634 35 HA ILE 6 HA ILE 6 -4.850 -1.342 -0.641 36 HB ILE 6 HB ILE 6 -3.396 0.995 -1.715 37 HG12 ILE 6 HG12 ILE 6 -3.307 0.113 1.157 38 HG13 ILE 6 HG11 ILE 6 -1.933 0.427 0.081 39 HG21 ILE 6 HG21 ILE 6 -5.956 0.681 -1.168 40 HG22 ILE 6 HG22 ILE 6 -5.134 2.202 -0.808 41 HG23 ILE 6 HG23 ILE 6 -5.411 1.025 0.474 42 HD11 ILE 6 HD11 ILE 6 -3.903 2.340 1.199 43 HD12 ILE 6 HD12 ILE 6 -2.956 2.709 -0.243 44 HD13 ILE 6 HD13 ILE 6 -2.142 2.376 1.282 45 H PHE 7 HN PHE 7 -4.951 0.804 -2.565 46 HA PHE 7 HA PHE 7 -6.130 -0.308 -4.758 47 HB2 PHE 7 HB2 PHE 7 -5.006 2.299 -3.874 48 HB3 PHE 7 HB1 PHE 7 -5.479 2.148 -5.571 49 HD1 PHE 7 HD1 PHE 7 -7.836 0.644 -5.664 50 HD2 PHE 7 HD2 PHE 7 -6.583 3.349 -2.628 51 HE1 PHE 7 HE1 PHE 7 -10.173 0.915 -4.947 52 HE2 PHE 7 HE2 PHE 7 -8.918 3.634 -1.910 53 HZ PHE 7 HZ PHE 7 -10.704 2.406 -3.057 54 H GLY 8 HN GLY 8 -3.259 1.602 -4.946 55 HA2 GLY 8 HA2 GLY 8 -1.851 -0.432 -6.493 56 HA3 GLY 8 HA1 GLY 8 -2.112 1.145 -7.246 57 H GLN 9 HN GLN 9 -1.514 0.462 -3.835 58 HA GLN 9 HA GLN 9 1.123 1.564 -4.022 59 HB2 GLN 9 HB2 GLN 9 -0.377 2.676 -1.852 60 HB3 GLN 9 HB1 GLN 9 0.666 3.428 -3.030 61 HG2 GLN 9 HG2 GLN 9 -1.190 3.515 -4.626 62 HG3 GLN 9 HG1 GLN 9 -2.238 2.799 -3.401 63 HE21 GLN 9 HE21 GLN 9 -2.887 5.208 -4.536 64 HE22 GLN 9 HE22 GLN 9 -2.712 6.469 -3.369 65 H TRP 10 HN TRP 10 2.324 0.325 -2.941 66 HA TRP 10 HA TRP 10 1.404 -1.377 -0.787 67 HB2 TRP 10 HB2 TRP 10 4.044 -1.249 -2.165 68 HB3 TRP 10 HB1 TRP 10 3.324 -2.582 -1.301 69 HD1 TRP 10 HD1 TRP 10 4.283 -2.820 -4.398 70 HE1 TRP 10 HE1 TRP 10 2.524 -3.424 -6.191 71 HE3 TRP 10 HE3 TRP 10 0.097 -1.639 -1.822 72 HZ2 TRP 10 HZ2 TRP 10 -0.322 -3.362 -6.441 73 HZ3 TRP 10 HZ3 TRP 10 -2.085 -1.883 -2.872 74 HH2 TRP 10 HH2 TRP 10 -2.297 -2.723 -5.098 75 H MET 11 HN MET 11 2.347 1.595 -1.011 76 HA MET 11 HA MET 11 4.249 2.708 0.146 77 HB2 MET 11 HB2 MET 11 2.463 3.512 2.054 78 HB3 MET 11 HB1 MET 11 2.610 4.175 0.440 79 HG2 MET 11 HG2 MET 11 0.801 2.812 -0.348 80 HG3 MET 11 HG1 MET 11 0.708 1.953 1.182 81 HE1 MET 11 HE1 MET 11 -0.772 2.631 3.116 82 HE2 MET 11 HE2 MET 11 -1.008 4.312 3.584 83 HE3 MET 11 HE3 MET 11 0.618 3.632 3.506 Start of MODEL 4 1 H1 GLN 1 HT1 GLN 1 7.338 0.688 8.306 2 H2 GLN 1 HT2 GLN 1 8.930 0.244 7.846 3 H3 GLN 1 HT3 GLN 1 8.297 -0.272 9.355 4 HA GLN 1 HA GLN 1 8.388 -1.888 7.430 5 HB2 GLN 1 HB2 GLN 1 6.297 -2.919 8.272 6 HB3 GLN 1 HB1 GLN 1 7.336 -2.334 9.563 7 HG2 GLN 1 HG2 GLN 1 5.935 -0.315 9.737 8 HG3 GLN 1 HG1 GLN 1 4.862 -0.988 8.510 9 HE21 GLN 1 HE21 GLN 1 4.208 -0.271 11.215 10 HE22 GLN 1 HE22 GLN 1 3.656 -1.709 11.997 11 H ASN 2 HN ASN 2 6.938 -2.807 5.794 12 HA ASN 2 HA ASN 2 6.258 -0.878 3.860 13 HB2 ASN 2 HB2 ASN 2 5.325 -2.854 2.602 14 HB3 ASN 2 HB1 ASN 2 7.005 -2.996 3.100 15 HD21 ASN 2 HD21 ASN 2 7.604 -4.689 4.283 16 HD22 ASN 2 HD22 ASN 2 6.529 -5.868 4.944 17 H SER 3 HN SER 3 4.172 -0.680 2.761 18 HA SER 3 HA SER 3 2.026 -0.430 4.739 19 HB2 SER 3 HB2 SER 3 1.819 0.742 2.009 20 HB3 SER 3 HB1 SER 3 1.245 1.384 3.544 21 HA PRO 4 HA PRO 4 -0.928 -3.297 3.142 22 HB2 PRO 4 HB2 PRO 4 -2.984 -1.602 2.266 23 HB3 PRO 4 HB1 PRO 4 -2.807 -2.260 3.894 24 HG2 PRO 4 HG2 PRO 4 -2.057 0.415 2.819 25 HG3 PRO 4 HG1 PRO 4 -2.675 -0.027 4.421 26 HD2 PRO 4 HD2 PRO 4 -0.093 0.561 4.059 27 HD3 PRO 4 HD1 PRO 4 -0.584 -0.719 5.182 28 H ASN 5 HN ASN 5 -1.815 -4.218 1.277 29 HA ASN 5 HA ASN 5 -0.824 -3.207 -1.212 30 HB2 ASN 5 HB2 ASN 5 -2.439 -5.312 -1.826 31 HB3 ASN 5 HB1 ASN 5 -0.717 -5.436 -1.512 32 HD21 ASN 5 HD21 ASN 5 -3.766 -5.303 0.279 33 HD22 ASN 5 HD22 ASN 5 -3.372 -6.555 1.403 34 H ILE 6 HN ILE 6 -2.194 -1.256 -0.609 35 HA ILE 6 HA ILE 6 -4.980 -1.451 -0.681 36 HB ILE 6 HB ILE 6 -3.791 1.106 -1.493 37 HG12 ILE 6 HG12 ILE 6 -3.548 1.213 1.230 38 HG13 ILE 6 HG11 ILE 6 -2.785 -0.309 0.770 39 HG21 ILE 6 HG21 ILE 6 -5.672 1.943 -0.674 40 HG22 ILE 6 HG22 ILE 6 -5.469 1.102 0.864 41 HG23 ILE 6 HG23 ILE 6 -6.227 0.275 -0.500 42 HD11 ILE 6 HD11 ILE 6 -1.089 0.743 -0.073 43 HD12 ILE 6 HD12 ILE 6 -1.777 2.261 0.487 44 HD13 ILE 6 HD13 ILE 6 -2.133 1.679 -1.141 45 H PHE 7 HN PHE 7 -5.136 0.815 -2.523 46 HA PHE 7 HA PHE 7 -6.097 -0.294 -4.799 47 HB2 PHE 7 HB2 PHE 7 -4.931 2.309 -3.972 48 HB3 PHE 7 HB1 PHE 7 -5.422 2.094 -5.658 49 HD1 PHE 7 HD1 PHE 7 -6.526 2.351 -2.203 50 HD2 PHE 7 HD2 PHE 7 -7.800 1.690 -6.208 51 HE1 PHE 7 HE1 PHE 7 -8.861 2.639 -1.495 52 HE2 PHE 7 HE2 PHE 7 -10.144 1.995 -5.507 53 HZ PHE 7 HZ PHE 7 -10.661 2.459 -3.140 54 H GLY 8 HN GLY 8 -3.292 1.681 -5.143 55 HA2 GLY 8 HA2 GLY 8 -1.834 -0.494 -6.484 56 HA3 GLY 8 HA1 GLY 8 -2.067 1.047 -7.304 57 H GLN 9 HN GLN 9 -1.470 0.510 -3.880 58 HA GLN 9 HA GLN 9 1.179 1.581 -4.134 59 HB2 GLN 9 HB2 GLN 9 -0.050 2.774 -1.921 60 HB3 GLN 9 HB1 GLN 9 0.621 3.521 -3.352 61 HG2 GLN 9 HG2 GLN 9 -2.174 2.488 -3.352 62 HG3 GLN 9 HG1 GLN 9 -1.795 4.072 -2.677 63 HE21 GLN 9 HE21 GLN 9 -0.056 5.184 -4.282 64 HE22 GLN 9 HE22 GLN 9 -0.648 5.314 -5.900 65 H TRP 10 HN TRP 10 2.418 0.441 -2.964 66 HA TRP 10 HA TRP 10 1.416 -1.294 -0.877 67 HB2 TRP 10 HB2 TRP 10 4.081 -1.202 -2.200 68 HB3 TRP 10 HB1 TRP 10 3.328 -2.524 -1.348 69 HD1 TRP 10 HD1 TRP 10 4.319 -2.713 -4.477 70 HE1 TRP 10 HE1 TRP 10 2.559 -3.291 -6.279 71 HE3 TRP 10 HE3 TRP 10 0.127 -1.663 -1.855 72 HZ2 TRP 10 HZ2 TRP 10 -0.293 -3.262 -6.521 73 HZ3 TRP 10 HZ3 TRP 10 -2.056 -1.910 -2.897 74 HH2 TRP 10 HH2 TRP 10 -2.270 -2.689 -5.148 75 H MET 11 HN MET 11 2.268 1.636 -0.966 76 HA MET 11 HA MET 11 4.160 2.744 0.194 77 HB2 MET 11 HB2 MET 11 2.496 3.619 2.094 78 HB3 MET 11 HB1 MET 11 2.432 4.137 0.424 79 HG2 MET 11 HG2 MET 11 0.520 2.745 -0.028 80 HG3 MET 11 HG1 MET 11 0.650 1.945 1.533 81 HE1 MET 11 HE1 MET 11 1.540 5.654 1.874 82 HE2 MET 11 HE2 MET 11 -0.005 6.485 1.699 83 HE3 MET 11 HE3 MET 11 0.742 5.713 0.303 Start of MODEL 5 1 H1 GLN 1 HT1 GLN 1 7.149 -3.524 9.457 2 H2 GLN 1 HT2 GLN 1 6.825 -4.231 7.926 3 H3 GLN 1 HT3 GLN 1 5.833 -2.960 8.516 4 HA GLN 1 HA GLN 1 8.018 -1.663 8.595 5 HB2 GLN 1 HB2 GLN 1 8.613 -4.113 7.035 6 HB3 GLN 1 HB1 GLN 1 9.185 -2.603 6.340 7 HG2 GLN 1 HG2 GLN 1 9.807 -2.771 9.158 8 HG3 GLN 1 HG1 GLN 1 10.452 -4.146 8.262 9 HE21 GLN 1 HE21 GLN 1 12.467 -3.031 9.054 10 HE22 GLN 1 HE22 GLN 1 13.167 -1.847 8.007 11 H ASN 2 HN ASN 2 6.764 -3.273 5.660 12 HA ASN 2 HA ASN 2 6.323 -0.732 4.402 13 HB2 ASN 2 HB2 ASN 2 6.058 -3.582 3.566 14 HB3 ASN 2 HB1 ASN 2 5.217 -2.352 2.628 15 HD21 ASN 2 HD21 ASN 2 6.394 -0.918 1.384 16 HD22 ASN 2 HD22 ASN 2 8.091 -1.087 1.110 17 H SER 3 HN SER 3 4.081 -0.773 3.025 18 HA SER 3 HA SER 3 1.976 -0.730 5.083 19 HB2 SER 3 HB2 SER 3 1.035 1.141 3.886 20 HB3 SER 3 HB1 SER 3 2.756 1.431 4.108 21 HA PRO 4 HA PRO 4 -1.017 -3.370 3.126 22 HB2 PRO 4 HB2 PRO 4 -3.001 -1.615 2.232 23 HB3 PRO 4 HB1 PRO 4 -2.899 -2.324 3.848 24 HG2 PRO 4 HG2 PRO 4 -1.940 0.339 2.871 25 HG3 PRO 4 HG1 PRO 4 -2.793 -0.065 4.375 26 HD2 PRO 4 HD2 PRO 4 -0.194 0.347 4.474 27 HD3 PRO 4 HD1 PRO 4 -0.865 -1.056 5.329 28 H ASN 5 HN ASN 5 -1.814 -4.184 1.238 29 HA ASN 5 HA ASN 5 -0.783 -3.102 -1.205 30 HB2 ASN 5 HB2 ASN 5 -2.323 -5.251 -1.879 31 HB3 ASN 5 HB1 ASN 5 -0.604 -5.337 -1.529 32 HD21 ASN 5 HD21 ASN 5 -0.458 -7.319 -0.607 33 HD22 ASN 5 HD22 ASN 5 -1.310 -7.797 0.820 34 H ILE 6 HN ILE 6 -2.153 -1.212 -0.618 35 HA ILE 6 HA ILE 6 -4.939 -1.399 -0.626 36 HB ILE 6 HB ILE 6 -3.695 1.116 -1.489 37 HG12 ILE 6 HG12 ILE 6 -3.472 1.237 1.254 38 HG13 ILE 6 HG11 ILE 6 -2.691 -0.273 0.779 39 HG21 ILE 6 HG21 ILE 6 -5.393 1.147 0.846 40 HG22 ILE 6 HG22 ILE 6 -6.169 0.494 -0.592 41 HG23 ILE 6 HG23 ILE 6 -5.462 2.108 -0.626 42 HD11 ILE 6 HD11 ILE 6 -0.989 0.870 0.019 43 HD12 ILE 6 HD12 ILE 6 -1.800 2.381 0.432 44 HD13 ILE 6 HD13 ILE 6 -2.054 1.647 -1.145 45 H PHE 7 HN PHE 7 -5.073 0.852 -2.523 46 HA PHE 7 HA PHE 7 -6.086 -0.308 -4.764 47 HB2 PHE 7 HB2 PHE 7 -4.925 2.332 -4.037 48 HB3 PHE 7 HB1 PHE 7 -5.469 2.048 -5.693 49 HD1 PHE 7 HD2 PHE 7 -6.910 0.670 -2.588 50 HD2 PHE 7 HD1 PHE 7 -7.424 3.419 -5.797 51 HE1 PHE 7 HE2 PHE 7 -9.202 1.081 -1.845 52 HE2 PHE 7 HE1 PHE 7 -9.736 3.832 -5.053 53 HZ PHE 7 HZ PHE 7 -10.610 2.658 -3.066 54 H GLY 8 HN GLY 8 -3.276 1.669 -5.122 55 HA2 GLY 8 HA2 GLY 8 -1.843 -0.493 -6.499 56 HA3 GLY 8 HA1 GLY 8 -2.084 1.050 -7.321 57 H GLN 9 HN GLN 9 -1.473 0.524 -3.887 58 HA GLN 9 HA GLN 9 1.174 1.624 -4.159 59 HB2 GLN 9 HB2 GLN 9 -0.111 2.678 -1.879 60 HB3 GLN 9 HB1 GLN 9 0.655 3.498 -3.218 61 HG2 GLN 9 HG2 GLN 9 -1.480 3.335 -4.467 62 HG3 GLN 9 HG1 GLN 9 -2.215 2.685 -3.000 63 HE21 GLN 9 HE21 GLN 9 -1.800 4.072 -1.016 64 HE22 GLN 9 HE22 GLN 9 -2.004 5.775 -1.219 65 H TRP 10 HN TRP 10 2.419 0.397 -3.112 66 HA TRP 10 HA TRP 10 1.527 -1.340 -0.983 67 HB2 TRP 10 HB2 TRP 10 4.156 -1.138 -2.378 68 HB3 TRP 10 HB1 TRP 10 3.496 -2.498 -1.500 69 HD1 TRP 10 HD1 TRP 10 4.348 -2.741 -4.667 70 HE1 TRP 10 HE1 TRP 10 2.524 -3.314 -6.411 71 HE3 TRP 10 HE3 TRP 10 0.232 -1.650 -1.923 72 HZ2 TRP 10 HZ2 TRP 10 -0.337 -3.263 -6.564 73 HZ3 TRP 10 HZ3 TRP 10 -1.983 -1.886 -2.895 74 HH2 TRP 10 HH2 TRP 10 -2.270 -2.670 -5.139 75 H MET 11 HN MET 11 2.302 1.620 -1.247 76 HA MET 11 HA MET 11 4.291 2.594 0.176 77 HB2 MET 11 HB2 MET 11 2.787 4.330 1.032 78 HB3 MET 11 HB1 MET 11 2.449 3.967 -0.648 79 HG2 MET 11 HG2 MET 11 0.296 3.601 -0.153 80 HG3 MET 11 HG1 MET 11 0.757 2.336 0.985 81 HE1 MET 11 HE1 MET 11 1.575 6.118 0.924 82 HE2 MET 11 HE2 MET 11 0.462 6.783 2.119 83 HE3 MET 11 HE3 MET 11 -0.161 6.161 0.588 Start of MODEL 6 1 H1 GLN 1 HT1 GLN 1 8.201 -4.234 8.608 2 H2 GLN 1 HT2 GLN 1 9.271 -3.551 7.454 3 H3 GLN 1 HT3 GLN 1 7.855 -4.366 6.936 4 HA GLN 1 HA GLN 1 6.735 -2.597 8.468 5 HB2 GLN 1 HB2 GLN 1 9.113 -1.116 7.349 6 HB3 GLN 1 HB1 GLN 1 7.894 -0.516 8.465 7 HG2 GLN 1 HG2 GLN 1 9.646 -2.799 9.262 8 HG3 GLN 1 HG1 GLN 1 10.257 -1.147 9.327 9 HE21 GLN 1 HE21 GLN 1 10.209 -2.432 11.629 10 HE22 GLN 1 HE22 GLN 1 8.920 -1.888 12.642 11 H ASN 2 HN ASN 2 6.217 -4.011 6.179 12 HA ASN 2 HA ASN 2 6.237 -2.237 3.897 13 HB2 ASN 2 HB2 ASN 2 5.416 -5.049 4.431 14 HB3 ASN 2 HB1 ASN 2 4.652 -4.223 3.076 15 HD21 ASN 2 HD21 ASN 2 7.787 -5.024 4.477 16 HD22 ASN 2 HD22 ASN 2 8.636 -5.122 2.975 17 H SER 3 HN SER 3 4.279 -1.537 2.804 18 HA SER 3 HA SER 3 2.208 -0.855 4.745 19 HB2 SER 3 HB2 SER 3 1.661 0.446 2.308 20 HB3 SER 3 HB1 SER 3 2.304 1.153 3.786 21 HA PRO 4 HA PRO 4 -1.264 -3.015 3.196 22 HB2 PRO 4 HB2 PRO 4 -2.928 -1.034 2.188 23 HB3 PRO 4 HB1 PRO 4 -2.835 -1.519 3.881 24 HG2 PRO 4 HG2 PRO 4 -1.571 0.786 2.477 25 HG3 PRO 4 HG1 PRO 4 -2.243 0.694 4.117 26 HD2 PRO 4 HD2 PRO 4 0.396 0.667 3.677 27 HD3 PRO 4 HD1 PRO 4 -0.326 -0.282 4.987 28 H ASN 5 HN ASN 5 -1.820 -4.128 1.402 29 HA ASN 5 HA ASN 5 -0.862 -3.314 -1.154 30 HB2 ASN 5 HB2 ASN 5 -2.607 -5.359 -1.613 31 HB3 ASN 5 HB1 ASN 5 -0.896 -5.567 -1.286 32 HD21 ASN 5 HD21 ASN 5 -4.008 -5.262 0.394 33 HD22 ASN 5 HD22 ASN 5 -3.649 -6.408 1.635 34 H ILE 6 HN ILE 6 -2.148 -1.260 -0.624 35 HA ILE 6 HA ILE 6 -4.913 -1.251 -0.629 36 HB ILE 6 HB ILE 6 -3.387 0.971 -1.835 37 HG12 ILE 6 HG12 ILE 6 -3.431 0.306 1.084 38 HG13 ILE 6 HG11 ILE 6 -2.018 0.542 0.036 39 HG21 ILE 6 HG21 ILE 6 -5.419 1.321 0.275 40 HG22 ILE 6 HG22 ILE 6 -5.987 0.706 -1.285 41 HG23 ILE 6 HG23 ILE 6 -5.133 2.251 -1.197 42 HD11 ILE 6 HD11 ILE 6 -3.133 2.809 -0.497 43 HD12 ILE 6 HD12 ILE 6 -2.194 2.615 0.986 44 HD13 ILE 6 HD13 ILE 6 -3.964 2.560 1.042 45 H PHE 7 HN PHE 7 -4.895 0.814 -2.689 46 HA PHE 7 HA PHE 7 -6.119 -0.416 -4.811 47 HB2 PHE 7 HB2 PHE 7 -5.037 2.234 -4.007 48 HB3 PHE 7 HB1 PHE 7 -5.497 2.040 -5.700 49 HD1 PHE 7 HD1 PHE 7 -7.824 0.165 -5.292 50 HD2 PHE 7 HD2 PHE 7 -6.682 3.723 -3.247 51 HE1 PHE 7 HE1 PHE 7 -10.152 0.509 -4.596 52 HE2 PHE 7 HE2 PHE 7 -9.019 4.073 -2.558 53 HZ PHE 7 HZ PHE 7 -10.742 2.461 -3.223 54 H GLY 8 HN GLY 8 -3.255 1.509 -5.023 55 HA2 GLY 8 HA2 GLY 8 -1.814 -0.572 -6.474 56 HA3 GLY 8 HA1 GLY 8 -2.074 0.965 -7.297 57 H GLN 9 HN GLN 9 -1.501 0.508 -3.838 58 HA GLN 9 HA GLN 9 1.144 1.584 -4.120 59 HB2 GLN 9 HB2 GLN 9 -0.283 2.859 -2.012 60 HB3 GLN 9 HB1 GLN 9 0.646 3.532 -3.329 61 HG2 GLN 9 HG2 GLN 9 -1.267 3.527 -4.775 62 HG3 GLN 9 HG1 GLN 9 -2.218 2.684 -3.551 63 HE21 GLN 9 HE21 GLN 9 -3.524 3.917 -2.405 64 HE22 GLN 9 HE22 GLN 9 -3.321 5.604 -2.091 65 H TRP 10 HN TRP 10 2.372 0.437 -2.953 66 HA TRP 10 HA TRP 10 1.442 -1.109 -0.680 67 HB2 TRP 10 HB2 TRP 10 4.061 -1.199 -2.082 68 HB3 TRP 10 HB1 TRP 10 3.262 -2.427 -1.142 69 HD1 TRP 10 HD1 TRP 10 4.256 -2.850 -4.241 70 HE1 TRP 10 HE1 TRP 10 2.490 -3.533 -5.997 71 HE3 TRP 10 HE3 TRP 10 0.094 -1.492 -1.717 72 HZ2 TRP 10 HZ2 TRP 10 -0.352 -3.459 -6.248 73 HZ3 TRP 10 HZ3 TRP 10 -2.102 -1.777 -2.763 74 HH2 TRP 10 HH2 TRP 10 -2.319 -2.738 -4.938 75 H MET 11 HN MET 11 2.055 1.709 -0.803 76 HA MET 11 HA MET 11 4.267 2.783 0.129 77 HB2 MET 11 HB2 MET 11 2.610 4.193 1.648 78 HB3 MET 11 HB1 MET 11 2.711 4.384 -0.090 79 HG2 MET 11 HG2 MET 11 0.687 3.144 -0.420 80 HG3 MET 11 HG1 MET 11 0.647 2.615 1.258 81 HE1 MET 11 HE1 MET 11 1.929 5.949 1.786 82 HE2 MET 11 HE2 MET 11 0.761 7.121 1.178 83 HE3 MET 11 HE3 MET 11 1.709 6.154 0.056 Start of MODEL 7 1 H1 GLN 1 HT1 GLN 1 7.063 -6.165 2.327 2 H2 GLN 1 HT2 GLN 1 6.948 -6.248 0.618 3 H3 GLN 1 HT3 GLN 1 6.238 -7.472 1.587 4 HA GLN 1 HA GLN 1 5.262 -4.906 0.815 5 HB2 GLN 1 HB2 GLN 1 3.121 -6.034 1.244 6 HB3 GLN 1 HB1 GLN 1 4.181 -7.025 0.250 7 HG2 GLN 1 HG2 GLN 1 3.984 -8.694 1.682 8 HG3 GLN 1 HG1 GLN 1 4.647 -7.688 2.969 9 HE21 GLN 1 HE21 GLN 1 2.272 -9.685 2.484 10 HE22 GLN 1 HE22 GLN 1 0.984 -8.934 3.356 11 H ASN 2 HN ASN 2 6.162 -3.492 2.395 12 HA ASN 2 HA ASN 2 5.683 -3.825 5.179 13 HB2 ASN 2 HB2 ASN 2 6.441 -1.370 3.580 14 HB3 ASN 2 HB1 ASN 2 6.444 -1.467 5.337 15 HD21 ASN 2 HD21 ASN 2 8.607 -1.154 5.627 16 HD22 ASN 2 HD22 ASN 2 9.810 -2.281 5.110 17 H SER 3 HN SER 3 4.346 -1.372 2.903 18 HA SER 3 HA SER 3 2.188 -0.929 4.782 19 HB2 SER 3 HB2 SER 3 1.531 0.568 2.579 20 HB3 SER 3 HB1 SER 3 2.458 1.127 3.968 21 HA PRO 4 HA PRO 4 -1.264 -3.070 3.161 22 HB2 PRO 4 HB2 PRO 4 -2.931 -1.070 2.175 23 HB3 PRO 4 HB1 PRO 4 -2.866 -1.610 3.853 24 HG2 PRO 4 HG2 PRO 4 -1.516 0.718 2.546 25 HG3 PRO 4 HG1 PRO 4 -2.318 0.630 4.125 26 HD2 PRO 4 HD2 PRO 4 0.322 0.556 4.011 27 HD3 PRO 4 HD1 PRO 4 -0.532 -0.550 5.102 28 H ASN 5 HN ASN 5 -1.895 -4.091 1.359 29 HA ASN 5 HA ASN 5 -0.884 -3.172 -1.160 30 HB2 ASN 5 HB2 ASN 5 -2.514 -5.331 -1.655 31 HB3 ASN 5 HB1 ASN 5 -0.774 -5.405 -1.428 32 HD21 ASN 5 HD21 ASN 5 0.031 -6.435 0.347 33 HD22 ASN 5 HD22 ASN 5 -0.952 -7.192 1.550 34 H ILE 6 HN ILE 6 -2.213 -1.210 -0.619 35 HA ILE 6 HA ILE 6 -5.003 -1.319 -0.603 36 HB ILE 6 HB ILE 6 -3.768 1.146 -1.626 37 HG12 ILE 6 HG12 ILE 6 -3.494 1.380 1.130 38 HG13 ILE 6 HG11 ILE 6 -2.662 -0.101 0.672 39 HG21 ILE 6 HG21 ILE 6 -5.418 2.215 -0.535 40 HG22 ILE 6 HG22 ILE 6 -5.484 1.024 0.759 41 HG23 ILE 6 HG23 ILE 6 -6.241 0.672 -0.797 42 HD11 ILE 6 HD11 ILE 6 -1.119 0.991 -0.457 43 HD12 ILE 6 HD12 ILE 6 -1.670 2.396 0.444 44 HD13 ILE 6 HD13 ILE 6 -2.294 2.084 -1.178 45 H PHE 7 HN PHE 7 -5.072 0.871 -2.624 46 HA PHE 7 HA PHE 7 -6.055 -0.454 -4.813 47 HB2 PHE 7 HB2 PHE 7 -5.035 2.279 -4.205 48 HB3 PHE 7 HB1 PHE 7 -5.533 1.878 -5.855 49 HD1 PHE 7 HD2 PHE 7 -7.793 0.201 -5.632 50 HD2 PHE 7 HD1 PHE 7 -6.701 3.465 -3.130 51 HE1 PHE 7 HE2 PHE 7 -10.129 0.404 -4.891 52 HE2 PHE 7 HE1 PHE 7 -9.033 3.663 -2.373 53 HZ PHE 7 HZ PHE 7 -10.733 2.127 -3.241 54 H GLY 8 HN GLY 8 -3.304 1.605 -5.239 55 HA2 GLY 8 HA2 GLY 8 -1.782 -0.614 -6.429 56 HA3 GLY 8 HA1 GLY 8 -2.007 0.878 -7.339 57 H GLN 9 HN GLN 9 -1.462 0.459 -3.873 58 HA GLN 9 HA GLN 9 1.151 1.634 -4.116 59 HB2 GLN 9 HB2 GLN 9 -0.330 2.709 -1.930 60 HB3 GLN 9 HB1 GLN 9 0.589 3.504 -3.184 61 HG2 GLN 9 HG2 GLN 9 -1.370 3.349 -4.674 62 HG3 GLN 9 HG1 GLN 9 -2.282 2.670 -3.326 63 HE21 GLN 9 HE21 GLN 9 -0.923 5.514 -4.722 64 HE22 GLN 9 HE22 GLN 9 -1.627 6.649 -3.627 65 H TRP 10 HN TRP 10 2.422 0.510 -3.005 66 HA TRP 10 HA TRP 10 1.573 -1.138 -0.777 67 HB2 TRP 10 HB2 TRP 10 4.157 -1.090 -2.242 68 HB3 TRP 10 HB1 TRP 10 3.431 -2.386 -1.329 69 HD1 TRP 10 HD1 TRP 10 4.318 -2.636 -4.517 70 HE1 TRP 10 HE1 TRP 10 2.498 -3.263 -6.243 71 HE3 TRP 10 HE3 TRP 10 0.219 -1.597 -1.752 72 HZ2 TRP 10 HZ2 TRP 10 -0.356 -3.272 -6.386 73 HZ3 TRP 10 HZ3 TRP 10 -2.008 -1.892 -2.722 74 HH2 TRP 10 HH2 TRP 10 -2.294 -2.713 -4.963 75 H MET 11 HN MET 11 2.009 1.665 -0.818 76 HA MET 11 HA MET 11 4.185 2.838 0.167 77 HB2 MET 11 HB2 MET 11 2.511 4.224 1.572 78 HB3 MET 11 HB1 MET 11 2.435 4.264 -0.177 79 HG2 MET 11 HG2 MET 11 0.407 3.193 -0.252 80 HG3 MET 11 HG1 MET 11 0.691 2.299 1.249 81 HE1 MET 11 HE1 MET 11 -1.200 3.670 3.620 82 HE2 MET 11 HE2 MET 11 0.330 4.459 4.002 83 HE3 MET 11 HE3 MET 11 0.319 2.835 3.306 Start of MODEL 8 1 H1 GLN 1 HT1 GLN 1 8.100 -2.537 7.884 2 H2 GLN 1 HT2 GLN 1 9.578 -1.692 7.675 3 H3 GLN 1 HT3 GLN 1 8.910 -2.591 6.375 4 HA GLN 1 HA GLN 1 7.394 -0.422 7.609 5 HB2 GLN 1 HB2 GLN 1 8.448 1.180 6.163 6 HB3 GLN 1 HB1 GLN 1 9.712 0.364 7.073 7 HG2 GLN 1 HG2 GLN 1 10.696 0.202 5.067 8 HG3 GLN 1 HG1 GLN 1 9.631 -1.190 4.874 9 HE21 GLN 1 HE21 GLN 1 8.263 -1.205 3.223 10 HE22 GLN 1 HE22 GLN 1 7.900 0.145 2.207 11 H ASN 2 HN ASN 2 6.930 -3.059 6.172 12 HA ASN 2 HA ASN 2 6.057 -2.497 3.535 13 HB2 ASN 2 HB2 ASN 2 5.075 -4.729 5.312 14 HB3 ASN 2 HB1 ASN 2 5.181 -4.720 3.554 15 HD21 ASN 2 HD21 ASN 2 7.376 -4.590 2.625 16 HD22 ASN 2 HD22 ASN 2 8.677 -5.345 3.474 17 H SER 3 HN SER 3 4.288 -1.401 2.873 18 HA SER 3 HA SER 3 2.175 -0.873 4.827 19 HB2 SER 3 HB2 SER 3 1.500 0.600 2.605 20 HB3 SER 3 HB1 SER 3 2.414 1.187 3.994 21 HA PRO 4 HA PRO 4 -1.226 -3.087 3.179 22 HB2 PRO 4 HB2 PRO 4 -2.934 -1.155 2.142 23 HB3 PRO 4 HB1 PRO 4 -2.863 -1.643 3.836 24 HG2 PRO 4 HG2 PRO 4 -1.549 0.670 2.471 25 HG3 PRO 4 HG1 PRO 4 -2.372 0.616 4.048 26 HD2 PRO 4 HD2 PRO 4 0.269 0.602 3.953 27 HD3 PRO 4 HD1 PRO 4 -0.571 -0.484 5.075 28 H ASN 5 HN ASN 5 -1.931 -4.090 1.384 29 HA ASN 5 HA ASN 5 -0.864 -3.262 -1.141 30 HB2 ASN 5 HB2 ASN 5 -2.527 -5.356 -1.651 31 HB3 ASN 5 HB1 ASN 5 -0.816 -5.514 -1.292 32 HD21 ASN 5 HD21 ASN 5 -3.950 -5.289 0.333 33 HD22 ASN 5 HD22 ASN 5 -3.595 -6.442 1.570 34 H ILE 6 HN ILE 6 -2.156 -1.249 -0.620 35 HA ILE 6 HA ILE 6 -4.930 -1.243 -0.585 36 HB ILE 6 HB ILE 6 -3.360 0.989 -1.779 37 HG12 ILE 6 HG12 ILE 6 -3.499 0.237 1.119 38 HG13 ILE 6 HG11 ILE 6 -2.065 0.629 0.158 39 HG21 ILE 6 HG21 ILE 6 -5.531 1.242 0.239 40 HG22 ILE 6 HG22 ILE 6 -5.964 0.809 -1.420 41 HG23 ILE 6 HG23 ILE 6 -5.101 2.312 -1.098 42 HD11 ILE 6 HD11 ILE 6 -2.450 2.606 1.276 43 HD12 ILE 6 HD12 ILE 6 -4.204 2.420 1.183 44 HD13 ILE 6 HD13 ILE 6 -3.287 2.865 -0.256 45 H PHE 7 HN PHE 7 -4.829 0.835 -2.683 46 HA PHE 7 HA PHE 7 -6.080 -0.412 -4.797 47 HB2 PHE 7 HB2 PHE 7 -5.047 2.239 -3.969 48 HB3 PHE 7 HB1 PHE 7 -5.447 2.045 -5.679 49 HD1 PHE 7 HD2 PHE 7 -7.734 0.377 -5.731 50 HD2 PHE 7 HD1 PHE 7 -6.711 3.379 -2.900 51 HE1 PHE 7 HE2 PHE 7 -10.102 0.609 -5.134 52 HE2 PHE 7 HE1 PHE 7 -9.081 3.613 -2.287 53 HZ PHE 7 HZ PHE 7 -10.766 2.224 -3.399 54 H GLY 8 HN GLY 8 -3.236 1.539 -5.051 55 HA2 GLY 8 HA2 GLY 8 -1.804 -0.543 -6.521 56 HA3 GLY 8 HA1 GLY 8 -2.062 1.007 -7.323 57 H GLN 9 HN GLN 9 -1.506 0.510 -3.874 58 HA GLN 9 HA GLN 9 1.148 1.585 -4.111 59 HB2 GLN 9 HB2 GLN 9 -0.243 2.853 -2.007 60 HB3 GLN 9 HB1 GLN 9 0.617 3.532 -3.368 61 HG2 GLN 9 HG2 GLN 9 -1.435 3.313 -4.733 62 HG3 GLN 9 HG1 GLN 9 -2.280 2.755 -3.289 63 HE21 GLN 9 HE21 GLN 9 -2.855 4.202 -1.724 64 HE22 GLN 9 HE22 GLN 9 -2.728 5.915 -1.919 65 H TRP 10 HN TRP 10 2.328 0.387 -2.995 66 HA TRP 10 HA TRP 10 1.440 -1.144 -0.703 67 HB2 TRP 10 HB2 TRP 10 4.040 -1.185 -2.150 68 HB3 TRP 10 HB1 TRP 10 3.287 -2.443 -1.205 69 HD1 TRP 10 HD1 TRP 10 4.202 -2.876 -4.343 70 HE1 TRP 10 HE1 TRP 10 2.391 -3.528 -6.068 71 HE3 TRP 10 HE3 TRP 10 0.091 -1.506 -1.732 72 HZ2 TRP 10 HZ2 TRP 10 -0.453 -3.431 -6.273 73 HZ3 TRP 10 HZ3 TRP 10 -2.123 -1.764 -2.740 74 HH2 TRP 10 HH2 TRP 10 -2.391 -2.710 -4.923 75 H MET 11 HN MET 11 2.044 1.685 -0.862 76 HA MET 11 HA MET 11 4.292 2.719 0.140 77 HB2 MET 11 HB2 MET 11 2.741 4.369 1.337 78 HB3 MET 11 HB1 MET 11 2.606 4.225 -0.402 79 HG2 MET 11 HG2 MET 11 0.477 3.494 -0.304 80 HG3 MET 11 HG1 MET 11 0.802 2.437 1.071 81 HE1 MET 11 HE1 MET 11 1.678 5.973 0.602 82 HE2 MET 11 HE2 MET 11 1.626 6.380 2.321 83 HE3 MET 11 HE3 MET 11 0.341 6.926 1.247 Start of MODEL 9 1 H1 GLN 1 HT1 GLN 1 3.931 -5.966 0.618 2 H2 GLN 1 HT2 GLN 1 5.482 -5.259 0.421 3 H3 GLN 1 HT3 GLN 1 4.282 -4.456 1.346 4 HA GLN 1 HA GLN 1 4.491 -6.928 2.464 5 HB2 GLN 1 HB2 GLN 1 7.084 -5.870 1.415 6 HB3 GLN 1 HB1 GLN 1 7.080 -6.652 2.989 7 HG2 GLN 1 HG2 GLN 1 6.501 -8.713 2.110 8 HG3 GLN 1 HG1 GLN 1 5.834 -8.010 0.637 9 HE21 GLN 1 HE21 GLN 1 7.370 -7.060 -0.882 10 HE22 GLN 1 HE22 GLN 1 8.951 -7.745 -1.012 11 H ASN 2 HN ASN 2 5.992 -3.712 2.449 12 HA ASN 2 HA ASN 2 5.908 -3.435 5.303 13 HB2 ASN 2 HB2 ASN 2 7.013 -1.974 3.053 14 HB3 ASN 2 HB1 ASN 2 6.231 -0.883 4.192 15 HD21 ASN 2 HD21 ASN 2 9.027 -2.573 3.473 16 HD22 ASN 2 HD22 ASN 2 9.828 -2.415 4.996 17 H SER 3 HN SER 3 4.280 -1.508 2.715 18 HA SER 3 HA SER 3 2.211 -0.865 4.689 19 HB2 SER 3 HB2 SER 3 1.613 0.471 2.264 20 HB3 SER 3 HB1 SER 3 2.213 1.152 3.778 21 HA PRO 4 HA PRO 4 -1.276 -3.025 3.154 22 HB2 PRO 4 HB2 PRO 4 -2.935 -1.032 2.140 23 HB3 PRO 4 HB1 PRO 4 -2.876 -1.552 3.822 24 HG2 PRO 4 HG2 PRO 4 -1.605 0.783 2.495 25 HG3 PRO 4 HG1 PRO 4 -2.298 0.649 4.123 26 HD2 PRO 4 HD2 PRO 4 0.345 0.652 3.737 27 HD3 PRO 4 HD1 PRO 4 -0.393 -0.360 4.989 28 H ASN 5 HN ASN 5 -1.817 -4.142 1.388 29 HA ASN 5 HA ASN 5 -0.900 -3.295 -1.175 30 HB2 ASN 5 HB2 ASN 5 -2.599 -5.379 -1.622 31 HB3 ASN 5 HB1 ASN 5 -0.875 -5.541 -1.338 32 HD21 ASN 5 HD21 ASN 5 -0.347 -6.988 0.143 33 HD22 ASN 5 HD22 ASN 5 -1.330 -7.487 1.474 34 H ILE 6 HN ILE 6 -2.156 -1.280 -0.633 35 HA ILE 6 HA ILE 6 -4.933 -1.239 -0.555 36 HB ILE 6 HB ILE 6 -3.325 0.964 -1.759 37 HG12 ILE 6 HG12 ILE 6 -3.526 0.255 1.149 38 HG13 ILE 6 HG11 ILE 6 -2.068 0.588 0.196 39 HG21 ILE 6 HG21 ILE 6 -5.969 0.768 -1.337 40 HG22 ILE 6 HG22 ILE 6 -5.088 2.292 -1.219 41 HG23 ILE 6 HG23 ILE 6 -5.478 1.381 0.239 42 HD11 ILE 6 HD11 ILE 6 -2.407 2.612 1.236 43 HD12 ILE 6 HD12 ILE 6 -4.168 2.445 1.161 44 HD13 ILE 6 HD13 ILE 6 -3.256 2.830 -0.295 45 H PHE 7 HN PHE 7 -4.750 0.837 -2.710 46 HA PHE 7 HA PHE 7 -6.076 -0.442 -4.793 47 HB2 PHE 7 HB2 PHE 7 -5.009 2.220 -4.012 48 HB3 PHE 7 HB1 PHE 7 -5.441 1.998 -5.709 49 HD1 PHE 7 HD2 PHE 7 -6.954 0.660 -2.616 50 HD2 PHE 7 HD1 PHE 7 -7.454 3.142 -6.025 51 HE1 PHE 7 HE2 PHE 7 -9.293 1.027 -1.980 52 HE2 PHE 7 HE1 PHE 7 -9.807 3.517 -5.402 53 HZ PHE 7 HZ PHE 7 -10.719 2.454 -3.375 54 H GLY 8 HN GLY 8 -3.215 1.497 -4.988 55 HA2 GLY 8 HA2 GLY 8 -1.764 -0.545 -6.481 56 HA3 GLY 8 HA1 GLY 8 -2.040 1.008 -7.275 57 H GLN 9 HN GLN 9 -1.478 0.486 -3.825 58 HA GLN 9 HA GLN 9 1.162 1.568 -4.055 59 HB2 GLN 9 HB2 GLN 9 -0.235 2.849 -1.958 60 HB3 GLN 9 HB1 GLN 9 0.659 3.515 -3.300 61 HG2 GLN 9 HG2 GLN 9 -1.309 3.494 -4.695 62 HG3 GLN 9 HG1 GLN 9 -2.225 2.699 -3.413 63 HE21 GLN 9 HE21 GLN 9 -3.263 4.946 -4.416 64 HE22 GLN 9 HE22 GLN 9 -3.095 6.264 -3.311 65 H TRP 10 HN TRP 10 2.348 0.395 -2.926 66 HA TRP 10 HA TRP 10 1.447 -1.132 -0.637 67 HB2 TRP 10 HB2 TRP 10 4.049 -1.195 -2.072 68 HB3 TRP 10 HB1 TRP 10 3.284 -2.447 -1.133 69 HD1 TRP 10 HD1 TRP 10 4.218 -2.893 -4.272 70 HE1 TRP 10 HE1 TRP 10 2.409 -3.526 -6.008 71 HE3 TRP 10 HE3 TRP 10 0.099 -1.517 -1.675 72 HZ2 TRP 10 HZ2 TRP 10 -0.433 -3.415 -6.225 73 HZ3 TRP 10 HZ3 TRP 10 -2.112 -1.762 -2.692 74 HH2 TRP 10 HH2 TRP 10 -2.378 -2.696 -4.884 75 H MET 11 HN MET 11 2.081 1.688 -0.872 76 HA MET 11 HA MET 11 4.275 2.768 0.112 77 HB2 MET 11 HB2 MET 11 2.700 4.401 1.332 78 HB3 MET 11 HB1 MET 11 2.567 4.233 -0.409 79 HG2 MET 11 HG2 MET 11 0.449 3.428 -0.307 80 HG3 MET 11 HG1 MET 11 0.792 2.424 1.108 81 HE1 MET 11 HE1 MET 11 0.898 5.890 -0.110 82 HE2 MET 11 HE2 MET 11 1.246 6.670 1.431 83 HE3 MET 11 HE3 MET 11 -0.376 6.750 0.754 Start of MODEL 10 1 H1 GLN 1 HT1 GLN 1 7.015 -2.050 8.275 2 H2 GLN 1 HT2 GLN 1 6.261 -0.654 8.930 3 H3 GLN 1 HT3 GLN 1 7.854 -1.078 9.410 4 HA GLN 1 HA GLN 1 7.770 0.760 7.855 5 HB2 GLN 1 HB2 GLN 1 9.747 -0.634 8.078 6 HB3 GLN 1 HB1 GLN 1 9.075 -1.825 6.975 7 HG2 GLN 1 HG2 GLN 1 9.506 0.986 6.065 8 HG3 GLN 1 HG1 GLN 1 10.856 -0.146 6.139 9 HE21 GLN 1 HE21 GLN 1 9.167 1.195 3.947 10 HE22 GLN 1 HE22 GLN 1 8.824 -0.105 2.863 11 H ASN 2 HN ASN 2 7.086 -2.321 6.156 12 HA ASN 2 HA ASN 2 6.136 -0.997 3.840 13 HB2 ASN 2 HB2 ASN 2 5.361 -3.272 3.157 14 HB3 ASN 2 HB1 ASN 2 7.059 -3.182 3.601 15 HD21 ASN 2 HD21 ASN 2 5.623 -5.554 3.505 16 HD22 ASN 2 HD22 ASN 2 5.504 -6.194 5.105 17 H SER 3 HN SER 3 4.077 -0.782 3.029 18 HA SER 3 HA SER 3 1.966 -0.728 5.077 19 HB2 SER 3 HB2 SER 3 1.050 1.168 3.891 20 HB3 SER 3 HB1 SER 3 2.773 1.435 4.127 21 HA PRO 4 HA PRO 4 -1.090 -3.293 3.151 22 HB2 PRO 4 HB2 PRO 4 -2.961 -1.454 2.134 23 HB3 PRO 4 HB1 PRO 4 -2.977 -2.177 3.740 24 HG2 PRO 4 HG2 PRO 4 -1.880 0.441 2.839 25 HG3 PRO 4 HG1 PRO 4 -2.777 0.046 4.317 26 HD2 PRO 4 HD2 PRO 4 -0.175 0.375 4.478 27 HD3 PRO 4 HD1 PRO 4 -0.904 -1.020 5.294 28 H ASN 5 HN ASN 5 -1.843 -4.185 1.271 29 HA ASN 5 HA ASN 5 -0.729 -3.216 -1.197 30 HB2 ASN 5 HB2 ASN 5 -2.319 -5.318 -1.844 31 HB3 ASN 5 HB1 ASN 5 -0.623 -5.473 -1.411 32 HD21 ASN 5 HD21 ASN 5 -3.715 -6.507 -0.761 33 HD22 ASN 5 HD22 ASN 5 -3.446 -7.229 0.785 34 H ILE 6 HN ILE 6 -2.085 -1.274 -0.631 35 HA ILE 6 HA ILE 6 -4.853 -1.353 -0.615 36 HB ILE 6 HB ILE 6 -3.351 0.985 -1.652 37 HG12 ILE 6 HG12 ILE 6 -3.463 0.066 1.199 38 HG13 ILE 6 HG11 ILE 6 -2.029 0.435 0.224 39 HG21 ILE 6 HG21 ILE 6 -5.969 0.664 -1.222 40 HG22 ILE 6 HG22 ILE 6 -5.147 2.201 -0.931 41 HG23 ILE 6 HG23 ILE 6 -5.481 1.113 0.409 42 HD11 ILE 6 HD11 ILE 6 -3.144 2.726 -0.087 43 HD12 ILE 6 HD12 ILE 6 -2.311 2.366 1.425 44 HD13 ILE 6 HD13 ILE 6 -4.080 2.274 1.341 45 H PHE 7 HN PHE 7 -4.856 0.841 -2.554 46 HA PHE 7 HA PHE 7 -6.141 -0.229 -4.711 47 HB2 PHE 7 HB2 PHE 7 -4.958 2.327 -3.786 48 HB3 PHE 7 HB1 PHE 7 -5.404 2.232 -5.492 49 HD1 PHE 7 HD1 PHE 7 -7.774 1.596 -6.074 50 HD2 PHE 7 HD2 PHE 7 -6.550 2.588 -2.127 51 HE1 PHE 7 HE1 PHE 7 -10.126 1.893 -5.423 52 HE2 PHE 7 HE2 PHE 7 -8.897 2.893 -1.464 53 HZ PHE 7 HZ PHE 7 -10.683 2.536 -3.108 54 H GLY 8 HN GLY 8 -3.223 1.604 -4.948 55 HA2 GLY 8 HA2 GLY 8 -1.902 -0.450 -6.548 56 HA3 GLY 8 HA1 GLY 8 -2.157 1.132 -7.287 57 H GLN 9 HN GLN 9 -1.485 0.499 -3.884 58 HA GLN 9 HA GLN 9 1.179 1.512 -4.175 59 HB2 GLN 9 HB2 GLN 9 0.026 2.791 -1.983 60 HB3 GLN 9 HB1 GLN 9 0.708 3.469 -3.439 61 HG2 GLN 9 HG2 GLN 9 -2.124 2.553 -3.384 62 HG3 GLN 9 HG1 GLN 9 -1.676 4.136 -2.752 63 HE21 GLN 9 HE21 GLN 9 0.073 5.144 -4.377 64 HE22 GLN 9 HE22 GLN 9 -0.505 5.257 -6.000 65 H TRP 10 HN TRP 10 2.376 0.289 -3.107 66 HA TRP 10 HA TRP 10 1.479 -1.336 -0.905 67 HB2 TRP 10 HB2 TRP 10 4.120 -1.229 -2.294 68 HB3 TRP 10 HB1 TRP 10 3.421 -2.545 -1.380 69 HD1 TRP 10 HD1 TRP 10 4.308 -2.931 -4.516 70 HE1 TRP 10 HE1 TRP 10 2.495 -3.548 -6.257 71 HE3 TRP 10 HE3 TRP 10 0.182 -1.619 -1.889 72 HZ2 TRP 10 HZ2 TRP 10 -0.358 -3.441 -6.457 73 HZ3 TRP 10 HZ3 TRP 10 -2.023 -1.853 -2.887 74 HH2 TRP 10 HH2 TRP 10 -2.294 -2.739 -5.087 75 H MET 11 HN MET 11 2.327 1.608 -1.242 76 HA MET 11 HA MET 11 4.318 2.590 0.166 77 HB2 MET 11 HB2 MET 11 2.795 4.349 0.997 78 HB3 MET 11 HB1 MET 11 2.510 3.974 -0.687 79 HG2 MET 11 HG2 MET 11 0.362 3.573 -0.285 80 HG3 MET 11 HG1 MET 11 0.785 2.337 0.895 81 HE1 MET 11 HE1 MET 11 1.253 6.580 2.292 82 HE2 MET 11 HE2 MET 11 0.164 6.563 0.913 83 HE3 MET 11 HE3 MET 11 1.779 5.895 0.764