REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 13-SEP-06 2ID1 COMPND HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: CHROMOBACTERIUM VIOLACEUM; SOURCE 3 ORGANISM_TAXID: 243365; SOURCE 4 STRAIN: ATCC 12472; SOURCE 5 GENE: CV_0518; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)+MAGIC; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET21 AUTHOR F.FOROUHAR,W.ZHOU,J.SEETHARAMAN,C.K.HO,H.JANJUA,K.CUNNINGHAM,L.C.MA, AUTHOR 2 R.XIAO,J.LIU,M.BARAN,T.B.ACTON,B.ROST,G.T.MONTELIONE,L.TONG, AUTHOR 3 J.F.HUNT,NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) HET MSE A 1 8 HET MSE A 37 8 HET MSE A 90 8 HET MSE B 1 8 HET MSE B 37 8 HET MSE B 90 8 HET IOD A 131 1 HET IOD B 131 1 SITE 1 AC1 2 TRP A 104 ASN B 53 >MET?A 1 56.69 23.91 18.25 55.17 24.73 22.00 55.93 24.32 20.13 2 0 22.42 -999 ? I IOD A 131 >GLU~A 2 56.08 18.91 16.80 55.97 19.19 14.70 56.03 19.05 15.75 2 0 24.00 -999 ? I IOD A 131 >ILE~A 3 49.93 20.18 15.80 49.16 20.09 15.95 49.54 20.14 15.88 3 0 17.58 -999 ? I IOD A 131 >GLN~A 4 51.24 16.69 20.70 52.99 16.76 19.46 52.11 16.73 20.08 2 0 22.23 -999 ? I IOD A 131 >GLU~A 5 55.21 20.01 20.82 55.98 19.07 22.57 55.60 19.54 21.69 2 0 24.55 -999 ? I IOD A 131 >ILE~A 6 50.92 25.07 20.54 49.91 25.64 19.62 50.42 25.36 20.08 3 0 17.35 -999 ? I IOD A 131 >SER~A 7 48.10 22.38 22.84 46.47 20.61 22.93 47.29 21.50 22.89 2 0 15.68 -999 ? I IOD A 131 >LYS~A 8 49.66 21.08 26.05 50.11 16.98 27.99 49.88 19.03 27.02 2 0 22.33 -999 ? I IOD A 131 >LEU~A 9 51.95 25.26 25.60 53.22 26.44 26.89 52.58 25.85 26.25 3 0 21.28 -999 ? I IOD A 131 >ALA~A 10 47.64 26.13 26.44 46.81 26.15 25.17 47.22 26.14 25.81 2 0 15.67 -999 ? I IOD A 131 >ILE~A 11 46.15 21.94 28.40 45.35 20.70 28.22 45.75 21.32 28.31 3 0 17.62 -999 ? I IOD A 131 >GLU~A 12 51.28 23.67 32.34 53.36 23.43 31.93 52.32 23.55 32.14 2 0 25.12 -999 ? I IOD A 131 >ALA~A 13 48.31 27.47 31.25 48.38 28.31 29.99 48.34 27.89 30.62 2 0 19.80 -999 ? I IOD A 131 >LEU~A 14 43.66 26.19 31.03 42.66 26.85 29.23 43.16 26.52 30.13 3 0 16.29 -999 ? I IOD A 131 >GLU~A 15 45.78 22.37 33.84 46.58 20.41 34.17 46.18 21.39 34.00 2 0 22.56 -999 ? I IOD A 131 >ASP~A 16 48.88 28.35 35.64 50.29 27.29 34.45 49.58 27.82 35.05 2 0 24.21 -999 ? I IOD A 131 >ILE~A 17 44.23 30.57 36.38 45.06 31.67 36.92 44.64 31.12 36.65 3 0 22.93 -999 ? I IOD A 131 >LYS.A 18 42.69 26.29 38.34 46.15 23.85 41.24 44.42 25.07 39.79 2 0 27.49 -999 ? I IOD A 131 >GLY.A 19 40.59 25.89 35.19 40.71 25.28 35.78 40.65 25.58 35.49 1 0 19.51 -999 ? I IOD A 131 >LYS^A 20 37.53 23.67 35.50 33.92 24.59 40.63 35.73 24.13 38.07 2 0 23.67 -999 ? I IOD A 131 >ASP^A 21 34.97 20.98 32.94 33.85 20.05 34.48 34.41 20.51 33.71 2 0 18.73 -999 ? I IOD A 131 >ILE^A 22 40.76 21.79 31.04 41.87 22.71 31.15 41.31 22.25 31.09 3 0 16.77 -999 ? I IOD A 131 >ILE^A 23 37.44 19.12 27.10 36.07 19.41 27.00 36.76 19.26 27.05 3 0 13.06 -999 ? I IOD A 131 >GLU^A 24 43.11 19.22 23.22 45.05 18.35 23.21 44.08 18.78 23.21 2 0 15.75 -999 ? I IOD A 131 >LEU^A 25 37.56 18.73 20.59 35.74 18.00 21.50 36.65 18.36 21.05 3 0 10.05 -999 ? I IOD A 131 >ASP^A 26 41.06 15.66 17.43 42.46 15.51 15.88 41.76 15.59 16.65 2 0 14.69 -999 ? I IOD A 131 >THR.A 27 38.76 19.17 14.98 38.70 21.15 15.77 38.73 20.16 15.37 2 0 8.01 -999 ? I IOD A 131 >SER~A 28 41.33 17.98 12.43 41.63 15.74 13.30 41.48 16.86 12.87 2 0 14.46 -999 ? I IOD A 131 >LYS~A 29 38.84 16.11 10.26 42.43 12.49 10.81 40.64 14.30 10.53 2 0 18.21 -999 ? I IOD A 131 >LEU~A 30 35.44 18.74 12.25 35.16 16.65 12.64 35.30 17.69 12.44 3 0 10.59 -999 ? I IOD A 131 >THR.A 31 37.46 21.86 9.53 36.30 23.08 10.88 36.88 22.47 10.21 2 0 7.90 -999 ? I IOD A 131 >SER.A 32 40.54 23.51 8.16 39.54 24.74 6.33 40.04 24.12 7.24 2 0 12.59 -999 ? I IOD A 131 >LEU.A 33 38.97 26.92 11.17 37.33 27.86 10.14 38.15 27.39 10.66 3 0 8.00 -999 ? I IOD A 131 >PHE.A 34 40.32 25.59 14.79 37.56 25.90 15.12 38.94 25.75 14.96 3 0 6.06 -999 ? I IOD A 131 >GLN.A 35 45.22 20.46 12.72 45.04 22.13 11.40 45.13 21.29 12.06 2 0 13.84 -999 ? I IOD A 131 >ARG^A 36 44.96 18.48 19.11 45.64 16.70 16.70 45.30 17.59 17.91 2 0 16.00 -999 ? I IOD A 131 >MET?A 37 40.35 23.07 20.24 36.23 24.15 19.88 38.29 23.61 20.06 2 0 4.89 -999 ? I IOD A 131 >ILE^A 38 41.56 23.91 24.64 42.79 23.59 25.28 42.18 23.75 24.96 3 0 12.23 -999 ? I IOD A 131 >VAL^A 39 37.29 24.45 26.21 35.27 24.32 25.43 36.28 24.39 25.82 3 0 9.56 -999 ? I IOD A 131 >ALA^A 40 37.84 25.27 29.89 39.25 25.63 30.33 38.54 25.45 30.11 2 0 14.54 -999 ? I IOD A 131 >THR^A 41 35.46 26.67 32.49 33.57 25.75 33.00 34.51 26.21 32.75 2 0 15.96 -999 ? I IOD A 131 >GLY.A 42 35.88 29.69 34.74 35.07 29.41 34.64 35.48 29.55 34.69 1 0 18.02 -999 ? I IOD A 131 >ASP.A 43 33.93 29.64 39.19 34.22 27.53 39.21 34.07 28.58 39.20 2 0 22.14 -999 ? I IOD A 131 >SER~A 44 33.67 33.99 37.45 35.28 34.00 39.22 34.48 33.99 38.34 2 0 23.28 -999 ? I IOD A 131 >ASN~A 45 33.89 38.04 34.83 31.80 37.93 34.88 32.84 37.98 34.86 2 0 20.93 -999 ? I IOD A 131 >ARG~A 46 36.85 39.04 40.41 34.14 37.64 40.97 35.50 38.34 40.69 2 0 26.14 -999 ? I IOD A 131 >GLN~A 47 39.10 31.36 37.61 38.32 29.39 37.63 38.71 30.38 37.62 2 0 21.25 -999 ? I IOD A 131 >VAL~A 48 37.60 33.49 33.10 35.73 33.30 32.12 36.67 33.40 32.61 3 0 17.09 -999 ? I IOD A 131 >LYS~A 49 39.60 36.55 32.14 37.42 41.93 33.50 38.51 39.24 32.82 2 0 22.53 -999 ? I IOD A 131 >ALA~A 50 42.56 35.26 34.17 42.53 34.95 35.66 42.55 35.11 34.92 2 0 22.16 -999 ? I IOD A 131 >LEU~A 51 41.22 30.95 32.39 40.58 29.44 33.82 40.90 30.19 33.11 3 0 17.96 -999 ? I IOD A 131 >ALA~A 52 42.21 33.79 29.09 41.13 34.76 28.70 41.67 34.28 28.90 2 0 15.95 -999 ? I IOD A 131 >ASN~A 53 45.24 36.98 31.22 44.21 38.83 30.85 44.73 37.91 31.03 2 0 21.11 -999 ? I IOD A 131 >SER~A 54 47.23 33.06 31.32 47.88 31.19 32.70 47.56 32.12 32.01 2 0 21.69 -999 ? I IOD A 131 >VAL~A 55 46.76 31.30 27.99 45.27 30.13 26.96 46.02 30.71 27.47 3 0 16.75 -999 ? I IOD A 131 >GLN~A 56 46.02 35.62 25.09 45.06 37.52 25.02 45.54 36.57 25.06 2 0 17.58 -999 ? I IOD A 131 >VAL~A 57 50.94 35.14 28.30 51.16 36.38 30.04 51.05 35.76 29.17 3 0 23.10 -999 ? I IOD A 131 >LYS~A 58 52.04 31.50 28.25 52.71 27.90 32.17 52.38 29.70 30.21 2 0 24.51 -999 ? I IOD A 131 >LEU~A 59 50.59 30.99 23.65 49.31 29.28 23.46 49.95 30.14 23.55 3 0 18.03 -999 ? I IOD A 131 >LYS~A 60 53.70 34.33 23.99 49.48 39.16 24.22 51.59 36.75 24.10 2 0 21.37 -999 ? I IOD A 131 >GLU~A 61 56.07 34.58 28.53 56.47 34.56 30.65 56.27 34.57 29.59 2 0 27.79 -999 ? I IOD A 131 >ALA~A 62 56.99 30.37 24.18 56.02 29.22 24.42 56.51 29.79 24.30 2 0 23.87 -999 ? I IOD A 131 >GLY.A 63 57.12 32.25 20.90 56.49 31.81 21.16 56.80 32.03 21.03 1 0 24.58 -999 ? I IOD A 131 >VAL.A 64 53.59 31.53 19.70 52.66 29.60 20.06 53.12 30.57 19.88 3 0 20.22 -999 ? I IOD A 131 >ASP.A 65 52.38 35.38 17.10 54.44 35.21 16.68 53.41 35.30 16.89 2 0 22.57 -999 ? I IOD A 131 >ILE.A 66 47.65 35.07 20.33 47.74 35.49 21.68 47.70 35.28 21.00 3 0 16.96 -999 ? I IOD A 131 >VAL.A 67 45.91 35.71 16.06 44.99 34.57 14.46 45.45 35.14 15.26 3 0 14.64 -999 ? I IOD A 131 >GLY.A 68 43.87 37.63 18.61 43.76 36.84 18.74 43.82 37.23 18.68 1 0 14.98 -999 ? I IOD A 131 >SER.A 69 41.34 37.40 21.42 40.98 38.76 23.41 41.16 38.08 22.42 2 0 15.33 -999 ? I IOD A 131 >GLU.A 70 35.71 38.34 19.95 34.73 37.33 18.35 35.22 37.83 19.15 2 0 10.47 -999 ? I IOD A 131 >GLY.A 71 35.18 38.71 24.42 35.98 38.83 24.50 35.58 38.77 24.46 1 0 13.91 -999 ? I IOD A 131 >HIS.A 72 40.38 39.41 27.67 41.63 38.81 29.26 41.00 39.11 28.46 3 0 18.26 -999 ? I IOD A 131 >GLU.A 73 34.53 42.57 26.08 35.53 42.63 24.19 35.03 42.60 25.14 2 0 17.28 -999 ? I IOD A 131 >SER.A 74 32.70 40.83 29.67 31.72 39.19 28.22 32.21 40.01 28.95 2 0 16.58 -999 ? I IOD A 131 >GLY.A 75 34.49 37.63 30.68 33.74 37.67 30.38 34.11 37.65 30.53 1 0 17.28 -999 ? I IOD A 131 >GLU.A 76 30.06 37.33 30.10 28.16 38.12 29.72 29.11 37.72 29.91 2 0 17.62 -999 ? I IOD A 131 >TRP^A 77 33.43 32.06 24.24 30.50 31.23 21.76 31.97 31.65 23.00 3 0 7.64 -999 ? I IOD A 131 >VAL^A 78 36.55 34.49 25.78 37.95 35.62 27.03 37.25 35.06 26.40 3 0 12.89 -999 ? I IOD A 131 >LEU^A 79 37.26 33.05 21.36 37.56 32.15 19.43 37.41 32.60 20.40 3 0 7.62 -999 ? I IOD A 131 >VAL^A 80 41.88 32.96 22.31 43.43 33.10 23.80 42.65 33.03 23.06 3 0 12.54 -999 ? I IOD A 131 >ASP^A 81 42.13 33.13 17.52 42.47 32.29 15.63 42.30 32.71 16.58 2 0 10.58 -999 ? I IOD A 131 >ALA^A 82 46.13 30.66 18.29 46.68 29.90 19.49 46.41 30.28 18.89 2 0 13.80 -999 ? I IOD A 131 >GLY.A 83 46.16 29.69 14.62 45.71 29.31 15.13 45.93 29.50 14.87 1 0 13.26 -999 ? I IOD A 131 >ASP.A 84 47.02 25.00 13.89 48.31 25.97 12.53 47.66 25.48 13.21 2 0 15.61 -999 ? I IOD A 131 >VAL^A 85 44.83 25.74 17.95 45.79 24.56 19.50 45.31 25.15 18.73 3 0 12.16 -999 ? I IOD A 131 >VAL^A 86 42.23 27.85 19.70 40.26 28.29 18.91 41.25 28.07 19.30 3 0 8.21 -999 ? I IOD A 131 >VAL^A 87 41.18 28.06 23.36 42.54 27.90 25.07 41.86 27.98 24.22 3 0 11.09 -999 ? I IOD A 131 >HIS^A 88 36.19 28.28 22.67 35.90 28.61 20.62 36.05 28.44 21.64 3 0 5.45 -999 ? I IOD A 131 >VAL^A 89 37.30 29.94 28.25 38.98 30.61 29.39 38.14 30.28 28.82 3 0 13.06 -999 ? I IOD A 131 >MET?A 90 33.69 30.41 29.31 32.15 28.05 26.01 32.92 29.23 27.66 2 0 9.06 -999 ? I IOD A 131 >LEU^A 91 30.40 31.75 32.61 30.75 33.55 33.70 30.58 32.65 33.15 3 0 17.26 -999 ? I IOD A 131 >PRO^A 92 29.45 28.41 35.41 29.95 27.98 33.29 29.70 28.20 34.35 3 0 17.69 -999 ? I IOD A 131 >ALA^A 93 26.10 28.70 32.33 25.38 29.86 33.02 25.74 29.28 32.68 2 0 18.07 -999 ? I IOD A 131 >VAL^A 94 27.56 29.98 29.07 28.56 31.83 28.53 28.06 30.90 28.80 3 0 13.45 -999 ? I IOD A 131 >ARG^A 95 32.21 24.43 29.23 34.68 22.64 29.52 33.45 23.54 29.38 2 0 13.24 -999 ? I IOD A 131 >ASP^A 96 25.52 24.59 30.14 23.38 24.42 29.98 24.45 24.51 30.06 2 0 16.53 -999 ? I IOD A 131 >TYR^A 97 22.81 29.33 26.24 20.74 30.59 24.85 21.78 29.96 25.54 3 0 14.68 -999 ? I IOD A 131 >TYR^A 98 26.55 29.75 23.40 25.62 32.36 23.68 26.09 31.06 23.54 3 0 10.56 -999 ? I IOD A 131 >ASP^A 99 26.23 22.87 24.06 26.76 20.86 23.76 26.49 21.87 23.91 2 0 11.25 -999 ? I IOD A 131 >ILE^A 100 30.95 25.55 21.05 31.68 26.70 21.59 31.31 26.12 21.32 3 0 4.80 -999 ? I IOD A 131 >GLU^A 101 32.50 21.78 24.59 32.45 21.34 26.66 32.48 21.56 25.62 2 0 11.17 -999 ? I IOD A 131 >ALA^A 102 28.82 19.02 20.95 27.34 19.26 21.21 28.08 19.14 21.08 2 0 10.67 -999 ? I IOD A 131 >LEU^A 103 29.74 21.99 17.32 29.72 23.02 15.46 29.73 22.51 16.39 3 0 5.86 -999 ? I IOD A 131 >TRP^A 104 33.78 22.34 18.03 34.34 22.88 14.18 34.06 22.61 16.11 3 0 -4.56 -999 ? I IOD A 131s >GLY^A 105 31.61 15.71 18.73 31.98 16.34 19.13 31.80 16.02 18.93 1 0 11.57 -999 ? I IOD A 131 >GLY^A 106 32.20 16.40 22.40 31.36 16.48 22.18 31.78 16.44 22.29 1 0 11.93 -999 ? I IOD A 131 >GLN^A 107 30.82 14.26 27.02 30.43 12.29 27.75 30.63 13.28 27.38 2 0 18.42 -999 ? I IOD A 131 >LYS^A 108 29.65 19.19 27.64 25.32 17.24 27.27 27.49 18.22 27.46 2 0 16.27 -999 ? I IOD A 131 >PRO^A 109 31.64 20.75 31.13 30.42 18.94 30.67 31.03 19.85 30.90 3 0 15.74 -999 ? I IOD A 131 >SER^A 110 27.50 18.34 33.79 26.36 17.62 35.83 26.93 17.98 34.81 2 0 22.11 -999 ? I IOD A 131 >PHE^A 111 25.21 24.02 34.21 24.84 26.68 35.04 25.03 25.35 34.62 3 0 19.50 -999 ? I IOD A 131 >ALA^A 112 22.65 21.77 36.69 22.41 20.34 37.21 22.53 21.06 36.95 2 0 23.87 -999 ? I IOD A 131 >VAL^A 113 23.16 25.04 38.60 25.22 25.33 39.30 24.19 25.18 38.95 3 0 23.79 -999 ? I IOD A 131 >GLY^A 114 21.07 27.60 36.72 21.72 27.39 36.28 21.39 27.49 36.50 1 0 23.20 -999 ? I IOD A 131 >ALA^A 115 20.91 29.19 33.24 21.74 28.27 32.32 21.32 28.73 32.78 2 0 19.23 -999 ? I IOD A 131 >ALA^A 116 17.42 30.76 32.74 16.42 31.01 33.89 16.92 30.88 33.32 2 0 24.22 -999 ? I IOD A 131 >LYS^A 117 19.09 33.96 31.49 17.03 38.19 32.72 18.06 36.08 32.11 2 0 25.25 -999 ? I IOD A 131 >PRO^A 118 20.59 31.50 28.24 21.49 32.83 29.76 21.04 32.16 29.00 3 0 17.92 -999 ? I IOD A 131 >TRP^A 119 21.87 35.02 24.05 18.64 33.22 22.67 20.26 34.12 23.36 3 0 16.21 -999 ? I IOD A 131 >SER^A 120 21.66 38.01 30.11 20.39 39.23 31.81 21.02 38.62 30.96 2 0 23.14 -999 ? I IOD A 131 >MET?B 1 18.64 14.22 0.35 19.48 15.75 4.05 19.06 14.99 2.20 2 0 22.16 -999 ? I IOD A 131 >GLU^B 2 13.65 14.77 -1.10 13.92 14.82 -3.21 13.78 14.79 -2.15 2 0 24.18 -999 ? I IOD B 131 >ILE^B 3 14.91 20.89 -2.29 14.82 21.67 -2.18 14.87 21.28 -2.23 3 0 17.77 -999 ? I IOD B 131 >GLN^B 4 11.46 19.73 2.69 11.49 17.95 1.49 11.48 18.84 2.09 2 0 22.42 -999 ? I IOD B 131 >GLU^B 5 14.77 15.76 2.88 13.86 15.05 4.66 14.32 15.41 3.77 2 0 24.72 -999 ? I IOD B 131 >ILE^B 6 19.82 20.06 2.44 20.40 21.05 1.49 20.11 20.55 1.96 3 0 17.49 -999 ? I IOD B 131 >SER^B 7 17.16 22.93 4.68 15.39 24.56 4.76 16.28 23.74 4.72 2 0 15.87 -999 ? I IOD B 131 >LYS^B 8 15.87 21.49 7.95 11.82 21.10 9.93 13.85 21.29 8.94 2 0 22.47 -999 ? I IOD B 131 >LEU^B 9 20.05 19.18 7.53 21.24 17.97 8.84 20.65 18.57 8.18 3 0 17.70 -999 ? I IOD A 131 >ALA^B 10 20.91 23.52 8.22 20.90 24.31 6.93 20.90 23.92 7.57 2 0 15.78 -999 ? I IOD B 131 >ILE^B 11 16.74 25.05 10.17 15.51 25.85 9.98 16.13 25.45 10.07 3 0 17.76 -999 ? I IOD B 131 >GLU^B 12 18.50 20.05 14.24 18.27 17.95 13.89 18.39 19.00 14.07 2 0 17.93 -999 ? I IOD A 131 >ALA^B 13 22.30 22.99 13.06 23.14 22.87 11.80 22.72 22.93 12.43 2 0 12.27 -999 ? I IOD A 131 >LEU^B 14 21.00 27.64 12.72 21.67 28.54 10.88 21.33 28.09 11.80 3 0 13.23 -999 ? I IOD A 131 >GLU^B 15 17.22 25.59 15.60 15.28 24.81 15.96 16.25 25.20 15.78 2 0 18.30 -999 ? I IOD A 131 >ASP^B 16 23.22 22.55 17.45 22.14 21.10 16.33 22.68 21.82 16.89 2 0 12.75 -999 ? I IOD A 131 >ILE^B 17 25.44 27.22 18.05 26.54 26.42 18.60 25.99 26.82 18.32 3 0 7.52 -999 ? I IOD A 131 >LYS^B 18 21.15 28.82 19.96 18.76 25.43 23.00 19.96 27.12 21.48 2 0 15.88 -999 ? I IOD A 131 >GLY^B 19 20.75 30.83 16.78 20.15 30.71 17.38 20.45 30.77 17.08 1 0 13.22 -999 ? I IOD A 131 >LYS^B 20 18.51 33.88 17.01 19.45 37.65 22.03 18.98 35.76 19.52 2 0 18.23 -999 ? I IOD A 131 >ASP^B 21 15.79 36.35 14.40 14.87 37.51 15.91 15.33 36.93 15.16 2 0 18.81 -999 ? I IOD B 131 >ILE^B 22 16.60 30.52 12.66 17.55 29.40 12.78 17.08 29.96 12.72 3 0 16.87 -999 ? I IOD B 131 >ILE^B 23 13.90 33.72 8.64 14.18 35.10 8.49 14.04 34.41 8.57 3 0 13.18 -999 ? I IOD B 131 >GLU^B 24 13.98 27.93 4.93 13.11 26.00 4.98 13.55 26.97 4.95 2 0 15.93 -999 ? I IOD B 131 >LEU^B 25 13.48 33.41 2.16 12.75 35.25 2.99 13.11 34.33 2.57 3 0 10.21 -999 ? I IOD B 131 >ASP^B 26 10.39 29.80 -0.89 10.24 28.35 -2.40 10.31 29.07 -1.64 2 0 14.89 -999 ? I IOD B 131 >THR^B 27 13.88 32.04 -3.43 15.85 32.12 -2.63 14.86 32.08 -3.03 2 0 8.21 -999 ? I IOD B 131 >SER^B 28 12.68 29.40 -5.89 10.45 29.16 -5.01 11.56 29.28 -5.45 2 0 14.62 -999 ? I IOD B 131 >LYS^B 29 10.80 31.82 -8.13 7.16 28.24 -7.45 8.98 30.03 -7.79 2 0 18.41 -999 ? I IOD B 131 >LEU^B 30 13.44 35.25 -6.24 11.35 35.56 -5.84 12.39 35.41 -6.04 3 0 10.72 -999 ? I IOD B 131 >THR^B 31 16.52 33.18 -8.92 17.74 34.39 -7.62 17.13 33.79 -8.27 2 0 8.02 -999 ? I IOD B 131 >SER^B 32 18.19 30.07 -10.23 19.37 31.04 -12.11 18.78 30.55 -11.17 2 0 12.68 -999 ? I IOD B 131 >LEU^B 33 21.62 31.72 -7.27 22.54 33.33 -8.36 22.08 32.53 -7.82 3 0 8.07 -999 ? I IOD B 131 >PHE^B 34 20.31 30.47 -3.61 20.62 33.25 -3.37 20.46 31.86 -3.49 3 0 6.22 -999 ? I IOD B 131 >GLN^B 35 15.14 25.52 -5.53 16.79 25.67 -6.87 15.97 25.59 -6.20 2 0 14.01 -999 ? I IOD B 131 >ARG^B 36 13.23 25.97 0.89 11.45 25.19 -1.49 12.34 25.58 -0.30 2 0 16.20 -999 ? I IOD B 131 >MET?B 37 17.81 30.61 1.85 18.84 34.70 1.23 18.33 32.65 1.54 2 0 5.02 -999 ? I IOD B 131 >ILE^B 38 18.70 29.53 6.27 18.40 28.31 6.97 18.55 28.92 6.62 3 0 12.36 -999 ? I IOD B 131 >VAL^B 39 19.21 33.84 7.72 19.07 35.83 6.86 19.14 34.84 7.29 3 0 9.65 -999 ? I IOD B 131 >ALA^B 40 20.09 33.39 11.39 20.48 31.99 11.86 20.29 32.69 11.63 2 0 14.59 -999 ? I IOD B 131 >THR^B 41 21.49 35.88 13.94 20.55 37.76 14.41 21.02 36.82 14.17 2 0 16.01 -999 ? I IOD B 131 >GLY^B 42 24.53 35.51 16.17 24.22 36.33 16.05 24.38 35.92 16.11 1 0 12.33 -999 ? I IOD A 131 >ASP^B 43 24.50 37.59 20.56 22.40 37.29 20.61 23.45 37.44 20.58 2 0 15.47 -999 ? I IOD A 131 >SER^B 44 28.84 37.82 18.77 28.85 36.26 20.59 28.84 37.04 19.68 2 0 10.88 -999 ? I IOD A 131 >ASN^B 45 32.88 37.51 16.16 32.78 39.60 16.14 32.83 38.55 16.15 2 0 12.64 -999 ? I IOD A 131 >ARG^B 46 33.93 34.71 21.81 32.52 37.44 22.29 33.22 36.08 22.05 2 0 11.69 -999 ? I IOD A 131 >GLN^B 47 26.23 32.37 19.11 24.24 33.14 19.15 25.23 32.76 19.13 2 0 11.22 -999 ? I IOD A 131 >VAL^B 48 28.34 33.76 14.55 28.11 35.59 13.51 28.22 34.67 14.03 3 0 9.74 -999 ? I IOD A 131 >LYS^B 49 31.38 31.72 13.62 36.75 33.95 14.88 34.07 32.83 14.25 2 0 8.01 -999 ? I IOD A 131 >ALA^B 50 30.10 28.83 15.76 29.79 28.92 17.23 29.95 28.87 16.49 2 0 4.09 -999 ? I IOD A 131 >LEU^B 51 25.79 30.13 13.95 24.28 30.79 15.39 25.03 30.46 14.67 3 0 9.38 -999 ? I IOD A 131 >ALA^B 52 28.57 29.02 10.67 29.53 30.11 10.22 29.05 29.56 10.44 2 0 8.48 -999 ? I IOD A 131 >ASN^B 53 31.82 26.06 12.85 33.67 27.05 12.43 32.74 26.55 12.64 2 0 -4.67 -999 ? I IOD A 131s >SER^B 54 27.88 24.08 13.05 26.01 23.46 14.48 26.95 23.77 13.77 2 0 8.61 -999 ? I IOD A 131 >VAL^B 55 26.10 24.44 9.72 24.92 25.91 8.66 25.51 25.18 9.19 3 0 11.32 -999 ? I IOD A 131 >GLN^B 56 30.39 25.10 6.75 32.28 26.07 6.63 31.34 25.58 6.69 2 0 10.56 -999 ? I IOD A 131 >VAL^B 57 29.96 20.28 10.13 31.19 20.10 11.87 30.57 20.19 11.00 3 0 9.58 -999 ? I IOD A 131 >LYS^B 58 26.32 19.17 10.14 22.72 18.61 14.10 24.52 18.89 12.12 2 0 13.92 -999 ? I IOD A 131 >LEU^B 59 25.75 20.46 5.49 24.05 21.77 5.27 24.90 21.11 5.38 3 0 15.63 -999 ? I IOD A 131 >LYS^B 60 29.11 17.38 5.90 33.95 21.60 5.97 31.53 19.49 5.94 2 0 12.38 -999 ? I IOD A 131 >GLU^B 61 29.41 15.14 10.52 29.40 14.83 12.65 29.41 14.99 11.58 2 0 13.58 -999 ? I IOD A 131 >ALA^B 62 25.17 14.11 6.23 24.01 15.09 6.45 24.59 14.60 6.34 2 0 18.54 -999 ? I IOD A 131 >GLY^B 63 27.02 13.90 2.93 26.57 14.54 3.16 26.80 14.22 3.05 1 0 20.33 -999 ? I IOD A 131 >VAL^B 64 26.28 17.37 1.60 24.36 18.31 1.94 25.32 17.84 1.77 3 0 19.61 -999 ? I IOD A 131 >ASP^B 65 30.13 18.52 -1.03 29.97 16.46 -1.41 30.05 17.49 -1.22 2 0 21.58 -999 ? I IOD A 131 >ILE^B 66 29.83 23.33 2.05 30.25 23.28 3.42 30.04 23.31 2.73 3 0 15.21 -999 ? I IOD A 131 >VAL^B 67 30.44 24.93 -2.26 29.30 25.78 -3.88 29.87 25.36 -3.07 3 0 14.70 -999 ? I IOD B 131 >GLY^B 68 32.37 27.09 0.20 31.58 27.19 0.34 31.97 27.14 0.27 1 0 14.95 -999 ? I IOD B 131 >SER^B 69 32.15 29.67 2.96 33.53 30.07 4.92 32.84 29.87 3.94 2 0 12.55 -999 ? I IOD A 131 >GLU^B 70 33.08 35.26 1.30 32.03 36.20 -0.31 32.55 35.73 0.50 2 0 10.33 -999 ? I IOD B 131 >GLY^B 71 33.48 35.93 5.77 33.60 35.13 5.87 33.54 35.53 5.82 1 0 13.82 -999 ? I IOD B 131 >HIS^B 72 34.21 30.82 9.18 33.60 29.65 10.82 33.90 30.24 10.00 3 0 7.80 -999 ? I IOD A 131 >GLU^B 73 37.35 36.61 7.37 37.39 35.56 5.51 37.37 36.09 6.44 2 0 14.93 -999 ? I IOD A 131 >SER^B 74 35.64 38.56 10.93 34.01 39.49 9.44 34.82 39.02 10.19 2 0 14.64 -999 ? I IOD A 131 >GLY^B 75 32.46 36.81 12.03 32.48 37.55 11.69 32.47 37.18 11.86 1 0 11.07 -999 ? I IOD A 131 >GLU^B 76 32.13 41.20 11.29 32.91 43.10 10.85 32.52 42.15 11.07 2 0 17.26 -999 ? I IOD A 131 >TRP^B 77 26.83 37.64 5.56 25.98 40.50 3.02 26.41 39.07 4.29 3 0 7.53 -999 ? I IOD B 131 >VAL^B 78 29.29 34.58 7.19 30.42 33.21 8.49 29.85 33.89 7.84 3 0 12.06 -999 ? I IOD A 131 >LEU^B 79 27.81 33.75 2.80 26.89 33.36 0.88 27.35 33.56 1.84 3 0 7.60 -999 ? I IOD B 131 >VAL^B 80 27.73 29.16 3.90 27.88 27.67 5.42 27.80 28.42 4.66 3 0 12.56 -999 ? I IOD B 131 >ASP^B 81 27.86 28.76 -0.90 27.00 28.38 -2.78 27.43 28.57 -1.84 2 0 10.62 -999 ? I IOD B 131 >ALA^B 82 25.40 24.77 0.01 24.65 24.25 1.23 25.03 24.51 0.62 2 0 13.90 -999 ? I IOD B 131 >GLY^B 83 24.40 24.65 -3.65 24.03 25.11 -3.15 24.21 24.88 -3.40 1 0 13.35 -999 ? I IOD B 131 >ASP^B 84 19.70 23.76 -4.32 20.65 22.42 -5.62 20.18 23.09 -4.97 2 0 15.76 -999 ? I IOD B 131 >VAL^B 85 20.49 26.07 -0.32 19.34 25.13 1.25 19.91 25.60 0.47 3 0 12.32 -999 ? I IOD B 131 >VAL^B 86 22.59 28.72 1.34 23.02 30.67 0.49 22.81 29.70 0.91 3 0 8.32 -999 ? I IOD B 131 >VAL^B 87 22.82 29.88 4.97 22.69 28.56 6.70 22.75 29.22 5.83 3 0 11.20 -999 ? I IOD B 131 >HIS^B 88 23.03 34.86 4.10 23.33 35.10 2.04 23.18 34.98 3.07 3 0 5.46 -999 ? I IOD B 131 >VAL^B 89 24.74 33.91 9.71 25.44 32.26 10.90 25.09 33.09 10.30 3 0 12.34 -999 ? I IOD A 131 >MET?B 90 25.21 37.54 10.68 22.85 38.99 7.29 24.03 38.27 8.98 2 0 9.00 -999 ? I IOD B 131 >LEU^B 91 26.58 40.92 13.85 28.38 40.61 14.94 27.48 40.76 14.40 3 0 15.21 -999 ? I IOD A 131 >PRO^B 92 23.23 41.93 16.64 22.80 41.40 14.55 23.01 41.67 15.60 3 0 17.65 -999 ? I IOD B 131 >ALA^B 93 23.49 45.21 13.48 24.65 45.96 14.15 24.07 45.59 13.82 2 0 18.00 -999 ? I IOD B 131 >VAL^B 94 24.77 43.66 10.25 26.63 42.69 9.72 25.70 43.18 9.99 3 0 13.37 -999 ? I IOD B 131 >ARG^B 95 19.20 39.04 10.58 17.42 36.60 11.00 18.31 37.82 10.79 2 0 13.34 -999 ? I IOD B 131 >ASP^B 96 19.41 45.74 11.30 19.20 47.87 11.08 19.30 46.81 11.19 2 0 16.50 -999 ? I IOD B 131 >TYR^B 97 24.09 48.33 7.28 25.33 50.36 5.81 24.71 49.34 6.54 3 0 14.54 -999 ? I IOD B 131 >TYR^B 98 24.50 44.52 4.55 27.11 45.45 4.79 25.80 44.98 4.67 3 0 10.42 -999 ? I IOD B 131 >ASP^B 99 17.62 44.86 5.24 15.58 44.32 4.96 16.60 44.59 5.10 2 0 11.28 -999 ? I IOD B 131 >ILE^B 100 20.28 40.02 2.35 21.44 39.32 2.89 20.86 39.67 2.62 3 0 4.76 -999 ? I IOD B 131 >GLU^B 101 16.52 38.58 5.97 16.10 38.70 8.04 16.31 38.64 7.01 2 0 11.24 -999 ? I IOD B 131 >ALA^B 102 13.75 42.15 2.25 13.97 43.64 2.48 13.86 42.89 2.37 2 0 10.73 -999 ? I IOD B 131 >LEU^B 103 16.70 41.14 -1.37 17.72 41.09 -3.25 17.21 41.12 -2.31 3 0 5.90 -999 ? I IOD B 131 >TRP^B 104 17.07 37.12 -0.55 17.56 36.43 -4.38 17.31 36.77 -2.46 3 0 4.73 -999 ? I IOD B 131 >GLY^B 105 10.44 39.29 0.14 11.06 38.95 0.55 10.75 39.12 0.34 1 0 11.69 -999 ? I IOD B 131 >GLY^B 106 11.14 38.81 3.81 11.22 39.65 3.58 11.18 39.23 3.69 1 0 12.06 -999 ? I IOD B 131 >GLN^B 107 9.04 40.33 8.41 7.07 40.74 9.14 8.06 40.53 8.77 2 0 18.52 -999 ? I IOD B 131 >LYS^B 108 13.96 41.52 8.96 12.01 45.84 8.46 12.99 43.68 8.71 2 0 16.29 -999 ? I IOD B 131 >PRO^B 109 15.55 39.64 12.49 13.74 40.84 12.01 14.65 40.24 12.25 3 0 15.79 -999 ? I IOD B 131 >SER^B 110 13.16 43.85 15.05 12.48 45.04 17.06 12.82 44.44 16.05 2 0 22.13 -999 ? I IOD B 131 >PHE^B 111 18.84 46.15 15.36 21.51 46.55 16.17 20.18 46.35 15.76 3 0 19.47 -999 ? I IOD B 131 >ALA^B 112 16.60 48.79 17.79 15.18 49.04 18.30 15.89 48.92 18.04 2 0 23.87 -999 ? I IOD B 131 >VAL^B 113 19.89 48.33 19.69 20.19 46.29 20.43 20.04 47.31 20.06 3 0 23.75 -999 ? I IOD B 131 >GLY^B 114 22.44 50.38 17.73 22.23 49.71 17.30 22.33 50.04 17.52 1 0 23.13 -999 ? I IOD B 131 >ALA^B 115 24.00 50.43 14.23 23.08 49.58 13.34 23.54 50.00 13.79 2 0 19.15 -999 ? I IOD B 131 >ALA^B 116 25.56 53.91 13.61 25.81 54.93 14.73 25.68 54.42 14.17 2 0 24.10 -999 ? I IOD B 131 >LYS^B 117 28.75 52.20 12.39 33.00 54.31 13.53 30.87 53.25 12.96 2 0 25.11 -999 ? I IOD B 131 >PRO^B 118 26.27 50.61 9.20 27.61 49.75 10.74 26.94 50.18 9.97 3 0 17.79 -999 ? I IOD B 131 >TRP^B 119 29.76 49.21 5.03 27.94 52.39 3.57 28.85 50.80 4.30 3 0 16.04 -999 ? I IOD B 131 >SER^B 120 32.79 49.59 11.05 34.03 50.93 12.71 33.41 50.26 11.88 2 0 23.00 -999 ? I IOD B 131