REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 09-JUL-04 1TZA COMPND APAG PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 SYNONYM: SOR45; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: SHEWANELLA ONEIDENSIS; SOURCE 3 ORGANISM_TAXID: 211586; SOURCE 4 STRAIN: MR-1; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 6 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET21 AUTHOR A.P.KUZIN,S.M.VOROBIEV,W.EDSTROM,T.B.ACTON,R.SHASTRY,L.-C.MA, AUTHOR 2 B.COOPER,R.XIAO,G.MONTELIONE,L.TONG,J.F.HUNT,NORTHEAST STRUCTURAL AUTHOR 3 GENOMICS CONSORTIUM (NESG) HET MSE A 96 8 HET MSE A 102 8 HET MSE B 96 8 HET MSE B 102 8 HET CAC B 201 5 SITE 1 AC1 5 SER A 31 PHE B 30 SER B 31 SER B 85 >ALA~A 3 27.46 55.70 41.44 28.68 54.79 41.27 28.07 55.25 41.36 2 0 33.60 -999 ? O2 CAC B 201 >LEU~A 4 25.25 51.71 39.90 26.42 50.75 38.37 25.83 51.23 39.13 3 0 29.69 -999 ? O2 CAC B 201 >ASP~A 5 22.66 55.33 43.78 24.26 54.69 45.00 23.46 55.01 44.39 2 0 29.73 -999 ? O2 CAC B 201 >ASN~A 6 20.71 57.36 39.28 20.76 58.94 40.70 20.74 58.15 39.99 2 0 30.57 -999 ? O2 CAC B 201 >SER.A 7 20.68 53.16 37.34 22.01 51.37 38.32 21.34 52.27 37.83 2 0 26.88 -999 ? O2 CAC B 201 >ILE^A 8 17.96 50.14 39.65 18.18 48.73 39.80 18.07 49.43 39.73 3 0 22.36 -999 ? O2 CAC B 201 >ARG^A 9 11.61 55.08 37.46 10.32 55.09 34.68 10.97 55.08 36.07 2 0 23.80 -999 ? O2 CAC B 201 >VAL^A 10 11.42 50.72 41.20 12.03 49.40 42.83 11.72 50.06 42.01 3 0 17.95 -999 ? O2 CAC B 201 >GLU^A 11 8.12 52.30 38.31 7.59 52.65 36.28 7.86 52.48 37.30 2 0 20.11 -999 ? O2 CAC B 201 >VAL^A 12 4.95 49.19 42.37 4.99 49.13 44.56 4.97 49.16 43.47 3 0 13.80 -999 ? O1 CAC B 201 >LYS^A 13 1.24 48.46 42.33 0.55 46.22 36.38 0.89 47.34 39.36 2 0 13.13 -999 ? C2 CAC B 201 >THR^A 14 -0.73 46.54 44.98 -0.20 47.78 46.64 -0.47 47.16 45.81 2 0 10.54 -999 ? O1 CAC B 201 >GLU^A 15 -5.53 43.36 43.90 -5.56 42.11 42.21 -5.54 42.73 43.06 2 0 7.48 -999 ? C2 CAC B 201 >TYR^A 16 -7.88 43.51 50.16 -9.16 42.08 52.22 -8.52 42.80 51.19 3 0 10.14 -999 ? O1 CAC B 201 >ILE^A 17 -5.47 38.78 47.72 -5.34 38.66 46.30 -5.40 38.72 47.01 3 0 4.61 -999 ? O1 CAC B 201 >GLU^A 18 -9.84 36.00 50.78 -9.77 33.99 50.12 -9.81 34.99 50.45 2 0 9.31 -999 ? C1 CAC B 201 >GLN^A 19 -10.69 39.41 56.28 -12.59 40.11 56.96 -11.64 39.76 56.62 2 0 15.43 -999 ? O1 CAC B 201 >GLN.A 20 -5.86 35.45 54.54 -7.09 34.21 53.34 -6.47 34.83 53.94 2 0 8.90 -999 ? C1 CAC B 201 >SER.A 21 -9.14 36.50 59.67 -9.23 38.93 59.77 -9.19 37.72 59.72 2 0 15.14 -999 ? O1 CAC B 201 >SER.A 22 -9.96 34.05 62.47 -8.27 34.13 64.20 -9.11 34.09 63.33 2 0 18.79 -999 ? O1 CAC B 201 >PRO.A 23 -13.22 32.64 65.06 -12.17 34.55 64.65 -12.69 33.59 64.85 3 0 21.50 -999 ? C1 CAC B 201 >GLU.A 24 -11.41 36.64 69.16 -11.30 35.43 70.86 -11.35 36.03 70.01 2 0 25.90 -999 ? O1 CAC B 201 >ASP.A 25 -6.14 36.44 64.83 -5.78 35.76 66.79 -5.96 36.10 65.81 2 0 20.26 -999 ? O1 CAC B 201 >GLU.A 26 -9.14 41.85 62.66 -9.38 43.94 62.95 -9.26 42.89 62.81 2 0 19.07 -999 ? O1 CAC B 201 >LYS.A 27 -5.51 39.08 58.81 -2.74 35.19 61.78 -4.13 37.14 60.30 2 0 14.87 -999 ? O1 CAC B 201 >TYR^A 28 -6.82 42.60 56.48 -8.74 43.23 58.42 -7.78 42.92 57.45 3 0 13.54 -999 ? O1 CAC B 201 >LEU^A 29 -4.11 37.78 51.84 -2.79 36.57 50.58 -3.45 37.17 51.21 3 0 4.73 -999 ? O1 CAC B 201 >PHE^A 30 -2.65 43.81 51.16 -4.46 45.52 52.46 -3.56 44.66 51.81 3 0 9.08 -999 ? O1 CAC B 201 >SER^A 31 -0.31 41.08 46.71 -1.69 41.33 44.71 -1.00 41.20 45.71 2 0 -4.77 -999 ? O1 CAC B 201s >TYR^A 32 4.22 43.28 47.05 6.15 41.72 48.31 5.19 42.50 47.68 3 0 7.98 -999 ? O2 CAC B 201 >THR^A 33 3.76 43.56 41.82 2.67 42.90 40.07 3.22 43.23 40.95 2 0 8.93 -999 ? O2 CAC B 201 >ILE^A 34 8.32 44.78 42.67 8.23 45.79 43.78 8.27 45.29 43.23 3 0 11.94 -999 ? O2 CAC B 201 >THR^A 35 8.78 46.39 38.44 7.72 47.01 36.66 8.25 46.70 37.55 2 0 15.58 -999 ? O2 CAC B 201 >ILE^A 36 13.33 45.85 39.36 13.78 45.25 40.42 13.55 45.55 39.89 3 0 16.62 -999 ? O2 CAC B 201 >ILE^A 37 13.06 50.11 35.07 12.10 50.73 34.20 12.58 50.42 34.64 3 0 21.38 -999 ? O2 CAC B 201 >ASN^A 38 18.31 47.61 34.61 20.38 47.90 34.22 19.35 47.76 34.42 2 0 25.26 -999 ? O2 CAC B 201 >LEU.A 39 17.58 53.50 33.49 15.49 54.01 33.40 16.54 53.76 33.45 3 0 26.41 -999 ? O2 CAC B 201 >GLY.A 40 21.92 51.57 33.29 21.44 51.30 32.69 21.68 51.43 32.99 1 0 28.68 -999 ? O2 CAC B 201 >GLU.A 41 26.76 51.53 30.34 27.13 51.65 32.43 26.95 51.59 31.38 2 0 33.02 -999 ? O2 CAC B 201 >GLN.A 42 27.15 46.73 33.74 28.91 47.36 34.78 28.03 47.05 34.26 2 0 31.84 -999 ? O2 CAC B 201 >ALA.A 43 23.47 44.49 33.47 23.74 43.04 33.05 23.61 43.77 33.26 2 0 26.72 -999 ? O2 CAC B 201 >ALA^A 44 22.40 44.49 37.12 21.70 45.77 37.55 22.05 45.13 37.34 2 0 24.09 -999 ? O2 CAC B 201 >LYS^A 45 21.70 41.46 39.29 24.28 35.83 40.49 22.99 38.64 39.89 2 0 23.63 -999 ? O2 CAC B 201 >LEU^A 46 17.74 41.64 42.01 16.15 41.74 43.47 16.94 41.69 42.74 3 0 16.99 -999 ? O2 CAC B 201 >GLU^A 47 23.27 39.42 44.16 25.32 39.38 44.66 24.30 39.40 44.41 2 0 24.39 -999 ? O2 CAC B 201 >THR^A 48 19.02 40.56 48.19 20.75 41.02 49.39 19.88 40.79 48.79 2 0 20.59 -999 ? O2 CAC B 201 >ARG^A 49 12.72 40.09 49.21 12.45 37.36 50.60 12.58 38.73 49.91 2 0 12.46 -999 ? O2 CAC B 201 >HIS^A 50 16.30 45.21 54.72 16.03 45.66 56.75 16.16 45.44 55.74 3 0 20.48 -999 ? O2 CAC B 201 >TRP^A 51 10.50 42.47 51.17 9.42 45.48 48.86 9.96 43.97 50.01 3 0 12.72 -999 ? O2 CAC B 201 >ILE^A 52 10.74 48.40 56.73 11.55 48.52 56.91 11.15 48.46 56.82 3 0 19.14 -999 ? O1 CAC B 201 >ILE^A 53 5.95 44.89 56.53 5.52 43.84 55.69 5.73 44.37 56.11 3 0 13.27 -999 ? O1 CAC B 201 >THR^A 54 4.23 48.49 59.04 5.14 50.30 59.78 4.69 49.39 59.41 2 0 19.15 -999 ? O1 CAC B 201 >ASP^A 55 0.02 46.89 60.94 0.40 47.23 63.02 0.21 47.06 61.98 2 0 18.78 -999 ? O1 CAC B 201 >ALA.A 56 -1.81 50.86 60.79 -3.34 50.78 60.73 -2.57 50.82 60.76 2 0 19.28 -999 ? O1 CAC B 201 >ASN.A 57 -0.97 49.99 65.42 -3.08 50.11 65.68 -2.02 50.05 65.55 2 0 22.62 -999 ? O1 CAC B 201 >GLY.A 58 3.20 51.29 63.61 2.86 50.56 63.72 3.03 50.93 63.67 1 0 22.01 -999 ? O1 CAC B 201 >LYS.A 59 3.86 47.65 64.53 1.62 43.48 65.85 2.74 45.56 65.19 2 0 19.87 -999 ? O1 CAC B 201 >THR^A 60 6.59 46.66 62.11 8.01 48.27 62.31 7.30 47.46 62.21 2 0 20.79 -999 ? O1 CAC B 201 >SER^A 61 8.03 43.42 60.74 5.91 42.25 60.92 6.97 42.84 60.83 2 0 16.19 -999 ? O1 CAC B 201 >GLU^A 62 13.17 44.79 58.93 14.86 45.43 60.06 14.02 45.11 59.50 2 0 22.03 -999 ? O1 CAC B 201 >VAL^A 63 11.90 40.67 55.94 10.30 39.67 54.89 11.10 40.17 55.42 3 0 14.65 -999 ? O2 CAC B 201 >GLN^A 64 17.37 41.47 55.35 19.22 40.92 54.41 18.29 41.20 54.88 2 0 20.73 -999 ? O2 CAC B 201 >GLY^A 65 16.41 37.32 52.14 16.65 38.02 51.82 16.53 37.67 51.98 1 0 16.67 -999 ? O2 CAC B 201 >ALA^A 66 18.18 36.35 48.94 19.03 35.08 48.80 18.60 35.71 48.87 2 0 18.17 -999 ? O2 CAC B 201 >GLY.A 67 16.58 37.60 45.74 16.28 37.67 46.46 16.43 37.63 46.10 1 0 15.48 -999 ? O2 CAC B 201 >VAL.A 68 12.86 37.79 45.13 12.90 39.59 43.89 12.88 38.69 44.51 3 0 12.05 -999 ? O2 CAC B 201 >VAL.A 69 10.42 34.89 44.85 9.06 35.97 43.52 9.74 35.43 44.19 3 0 8.67 -999 ? O2 CAC B 201 >GLY.A 70 13.21 32.33 44.67 13.35 32.99 44.36 13.28 32.66 44.52 1 0 12.59 -999 ? O2 CAC B 201 >GLU.A 71 13.88 34.78 40.37 13.82 35.29 38.32 13.85 35.03 39.34 2 0 14.54 -999 ? O2 CAC B 201 >THR.A 72 18.35 36.47 41.90 19.97 35.33 42.82 19.16 35.90 42.36 2 0 18.99 -999 ? O2 CAC B 201 >PRO.A 73 15.81 39.11 39.51 17.48 37.68 39.14 16.65 38.40 39.32 3 0 16.82 -999 ? O2 CAC B 201 >THR^A 74 19.92 39.58 36.11 21.90 38.98 35.47 20.91 39.28 35.79 2 0 23.21 -999 ? O2 CAC B 201 >ILE^A 75 17.59 43.67 35.39 16.48 44.16 36.10 17.03 43.91 35.74 3 0 20.23 -999 ? O2 CAC B 201 >PRO.A 76 18.58 42.53 30.11 19.68 43.43 31.83 19.13 42.98 30.97 3 0 24.13 -999 ? O2 CAC B 201 >PRO.A 77 22.50 47.11 29.88 20.36 46.73 30.39 21.43 46.92 30.13 3 0 27.68 -999 ? O2 CAC B 201 >ASN.A 78 17.10 49.32 27.70 15.54 50.54 26.93 16.32 49.93 27.31 2 0 27.62 -999 ? O2 CAC B 201 >THR^A 79 14.89 46.12 30.67 15.49 44.10 30.13 15.19 45.11 30.40 2 0 22.52 -999 ? O2 CAC B 201 >ALA^A 80 12.05 45.97 33.18 10.79 46.75 32.85 11.42 46.36 33.02 2 0 19.19 -999 ? O2 CAC B 201 >TYR^A 81 12.80 41.04 36.92 12.21 38.79 38.48 12.51 39.92 37.70 3 0 14.30 -999 ? O2 CAC B 201 >GLN^A 82 5.95 42.39 36.92 4.22 42.62 35.69 5.09 42.51 36.31 2 0 12.23 -999 ? O2 CAC B 201 >TYR^A 83 9.02 40.13 41.83 9.60 41.34 44.29 9.31 40.74 43.06 3 0 9.74 -999 ? O2 CAC B 201 >THR^A 84 4.65 39.41 42.20 2.59 39.55 41.57 3.62 39.48 41.89 2 0 5.49 -999 ? O2 CAC B 201 >SER^A 85 4.62 38.40 45.86 6.05 37.83 47.71 5.34 38.11 46.78 2 0 5.67 -999 ? O2 CAC B 201 >GLY^A 86 2.45 39.28 48.84 3.16 39.04 49.16 2.81 39.16 49.00 1 0 4.34 -999 ? O1 CAC B 201 >THR^A 87 2.07 39.83 52.55 2.64 41.66 53.53 2.36 40.75 53.04 2 0 8.56 -999 ? O1 CAC B 201 >VAL^A 88 -0.50 39.45 55.33 -1.47 37.59 55.93 -0.98 38.52 55.63 3 0 8.56 -999 ? O1 CAC B 201 >LEU^A 89 -1.52 43.83 57.02 -0.02 45.22 56.38 -0.77 44.52 56.70 3 0 11.98 -999 ? O1 CAC B 201 >ASP.A 90 -2.45 42.29 62.29 -1.06 43.81 62.75 -1.75 43.05 62.52 2 0 16.91 -999 ? O1 CAC B 201 >THR.A 91 -4.76 45.77 59.86 -3.39 47.14 60.88 -4.07 46.46 60.37 2 0 17.06 -999 ? O1 CAC B 201 >PRO.A 92 -8.16 47.80 58.01 -6.38 46.66 57.31 -7.27 47.23 57.66 3 0 15.75 -999 ? O1 CAC B 201 >PHE^A 93 -3.46 51.96 56.00 -1.59 53.88 55.15 -2.52 52.92 55.58 3 0 17.82 -999 ? O1 CAC B 201 >GLY^A 94 -0.19 49.49 56.18 -0.43 49.84 55.45 -0.31 49.66 55.82 1 0 15.20 -999 ? O1 CAC B 201 >ILE^A 95 3.52 52.00 54.98 3.09 52.89 53.92 3.31 52.45 54.45 3 0 17.37 -999 ? O1 CAC B 201 >MET?A 96 6.00 48.90 52.89 4.78 45.03 51.44 5.39 46.97 52.16 2 0 10.58 -999 ? O1 CAC B 201 >TYR^A 97 10.06 51.73 53.90 10.93 52.07 56.53 10.50 51.90 55.22 3 0 20.28 -999 ? O1 CAC B 201 >GLY^A 98 13.07 48.95 51.81 12.96 49.39 51.13 13.02 49.17 51.47 1 0 18.71 -999 ? O2 CAC B 201 >THR^A 99 15.94 48.15 49.47 17.39 49.04 50.79 16.67 48.59 50.13 2 0 21.50 -999 ? O2 CAC B 201 >TYR^A 100 15.22 45.23 45.52 12.49 44.62 45.26 13.85 44.93 45.39 3 0 15.52 -999 ? O2 CAC B 201 >GLY^A 101 20.91 44.60 47.22 20.39 44.40 46.56 20.65 44.50 46.89 1 0 21.61 -999 ? O2 CAC B 201 >MET?A 102 22.12 44.93 43.62 18.91 45.28 42.30 20.52 45.10 42.96 2 0 20.28 -999 ? O2 CAC B 201 >VAL^A 103 25.42 43.91 42.04 26.33 41.91 41.95 25.88 42.91 42.00 3 0 25.89 -999 ? O2 CAC B 201 >SER^A 104 26.61 45.04 38.61 28.45 46.60 38.83 27.53 45.82 38.72 2 0 30.02 -999 ? O2 CAC B 201 >GLU.A 105 28.96 42.60 33.38 27.90 40.84 32.84 28.43 41.72 33.11 2 0 29.96 -999 ? O2 CAC B 201 >SER.A 106 31.47 44.99 36.91 30.88 47.21 37.76 31.18 46.10 37.33 2 0 32.69 -999 ? O2 CAC B 201 >GLY.A 107 31.01 43.40 40.33 30.76 44.13 40.23 30.88 43.76 40.28 1 0 31.17 -999 ? O2 CAC B 201 >GLU.A 108 30.06 49.10 42.68 30.27 51.07 41.92 30.17 50.08 42.30 2 0 32.97 -999 ? O2 CAC B 201 >HIS^A 109 28.21 44.27 46.02 28.64 42.23 45.74 28.42 43.25 45.88 3 0 28.20 -999 ? O2 CAC B 201 >PHE^A 110 24.20 49.56 42.95 23.01 48.63 40.58 23.60 49.10 41.77 3 0 26.25 -999 ? O2 CAC B 201 >ASN^A 111 21.00 49.90 48.00 22.27 48.87 49.36 21.63 49.38 48.68 2 0 25.03 -999 ? O2 CAC B 201 >ALA^A 112 17.98 50.08 44.65 17.45 49.05 43.65 17.72 49.56 44.15 2 0 20.97 -999 ? O2 CAC B 201 >ILE^A 113 15.70 53.53 47.21 16.06 54.64 48.03 15.88 54.08 47.62 3 0 23.44 -999 ? O2 CAC B 201 >ILE^A 114 11.67 49.51 47.64 11.46 48.18 47.46 11.57 48.84 47.55 3 0 16.68 -999 ? O2 CAC B 201 >LYS^A 115 9.94 54.03 48.08 13.64 57.83 47.10 11.79 55.93 47.59 2 0 25.23 -999 ? O2 CAC B 201 >PRO^A 116 7.77 55.77 51.41 7.76 53.84 50.28 7.77 54.80 50.85 3 0 19.94 -999 ? O1 CAC B 201 >PHE^A 117 4.53 50.13 48.15 5.47 47.51 48.57 5.00 48.82 48.36 3 0 13.07 -999 ? O1 CAC B 201 >ARG^A 118 -2.21 52.68 48.90 -5.10 53.64 48.56 -3.65 53.16 48.73 2 0 16.91 -999 ? O1 CAC B 201 >LEU^A 119 -0.84 47.37 52.12 0.72 46.08 51.35 -0.06 46.72 51.74 3 0 10.53 -999 ? O1 CAC B 201 >ALA^A 120 -5.20 49.21 51.81 -5.39 50.74 51.69 -5.29 49.98 51.75 2 0 14.85 -999 ? O1 CAC B 201 >THR.A 121 -8.49 47.40 51.50 -9.08 46.68 53.44 -8.79 47.04 52.47 2 0 13.88 -999 ? O1 CAC B 201 >PRO.A 122 -11.35 47.03 48.30 -10.22 48.70 49.26 -10.79 47.86 48.78 3 0 14.48 -999 ? O1 CAC B 201 >GLY.A 123 -12.73 52.12 50.10 -12.20 51.73 50.52 -12.46 51.92 50.31 1 0 19.12 -999 ? O1 CAC B 201 >LEU.A 124 -9.74 51.82 53.87 -9.04 50.82 55.65 -9.39 51.32 54.76 3 0 18.02 -999 ? O1 CAC B 201 >LEU.A 125 -10.14 56.73 53.22 -9.36 58.04 54.74 -9.75 57.38 53.98 3 0 22.95 -999 ? O1 CAC B 201 >HIS.A 126 -15.60 59.42 53.13 -15.37 61.39 53.82 -15.49 60.41 53.48 3 0 28.00 -999 ? O1 CAC B 201 >LEU.A 127 -14.95 58.84 47.23 -14.25 58.43 45.24 -14.60 58.63 46.23 3 0 25.31 -999 ? O1 CAC B 201 >GLU.A 128 -11.89 63.71 50.12 -13.34 64.56 51.41 -12.61 64.13 50.77 2 0 30.22 -999 ? O1 CAC B 201 >HIS.A 129 -17.62 63.57 46.35 -18.08 61.60 46.91 -17.85 62.59 46.63 3 0 30.39 -999 ? O1 CAC B 201 >HIS.A 130 -12.23 68.43 44.10 -10.80 68.78 45.60 -11.51 68.60 44.85 3 0 33.11 -999 ? O1 CAC B 201 >HIS.A 131 -18.56 70.96 42.65 -18.80 72.31 44.23 -18.68 71.63 43.44 3 0 38.80 -999 ? O1 CAC B 201 >HIS.A 132 -16.52 73.81 36.28 -16.45 75.58 35.15 -16.49 74.70 35.71 3 0 42.07 -999 ? O1 CAC B 201 >HIS.A 133 -16.12 75.78 42.68 -15.47 74.83 44.44 -15.80 75.30 43.56 3 0 40.94 -999 ? O1 CAC B 201 >HIS.A 134 -19.03 80.76 37.81 -19.89 82.37 36.78 -19.46 81.57 37.29 3 0 48.97 -999 ? O1 CAC B 201 >ALA.B 3 -29.03 20.81 43.19 -30.47 21.10 43.62 -29.75 20.96 43.40 2 0 32.35 -999 ? C1 CAC B 201 >LEU.B 4 -28.08 16.41 44.96 -27.80 14.65 46.16 -27.94 15.53 45.56 3 0 32.76 -999 ? C1 CAC B 201 >ASP.B 5 -23.64 17.09 47.72 -21.66 17.67 48.14 -22.65 17.38 47.93 2 0 26.46 -999 ? C1 CAC B 201 >ASN.B 6 -21.95 14.87 43.81 -21.62 13.71 45.57 -21.78 14.29 44.69 2 0 29.07 -999 ? C1 CAC B 201 >SER.B 7 -23.09 18.73 41.40 -24.44 20.55 42.30 -23.77 19.64 41.85 2 0 27.44 -999 ? C1 CAC B 201 >ILE^B 8 -20.28 22.04 43.29 -20.38 23.40 42.62 -20.33 22.72 42.96 3 0 22.75 -999 ? C1 CAC B 201 >ARG^B 9 -14.40 18.20 38.75 -15.37 16.99 36.11 -14.88 17.59 37.43 2 0 24.81 -999 ? C1 CAC B 201 >VAL^B 10 -13.60 21.69 43.00 -13.84 22.82 44.85 -13.72 22.26 43.92 3 0 17.65 -999 ? C1 CAC B 201 >GLU^B 11 -11.13 20.43 39.24 -10.95 20.19 37.15 -11.04 20.31 38.20 2 0 19.69 -999 ? C1 CAC B 201 >VAL^B 12 -7.00 22.86 42.92 -7.21 23.30 45.05 -7.10 23.08 43.99 3 0 12.99 -999 ? C1 CAC B 201 >LYS^B 13 -3.48 24.00 41.98 -4.06 23.71 35.62 -3.77 23.85 38.80 2 0 15.35 -999 ? C2 CAC B 201 >THR^B 14 -0.95 25.67 44.27 -0.97 24.21 45.88 -0.96 24.94 45.07 2 0 10.09 -999 ? C1 CAC B 201 >GLU^B 15 3.62 28.98 42.49 3.41 30.33 40.88 3.51 29.66 41.68 2 0 7.60 -999 ? O2 CAC B 201 >TYR^B 16 7.25 28.03 47.89 9.13 29.25 49.59 8.19 28.64 48.74 3 0 10.64 -999 ? O2 CAC B 201 >ILE^B 17 4.48 32.98 46.50 4.03 33.24 45.17 4.25 33.11 45.84 3 0 4.20 -999 ? O2 CAC B 201 >GLU^B 18 9.43 35.51 48.75 9.27 37.59 48.31 9.35 36.55 48.53 2 0 8.73 -999 ? O2 CAC B 201 >GLN^B 19 11.69 31.95 53.68 13.22 30.55 54.19 12.46 31.25 53.94 2 0 15.81 -999 ? O2 CAC B 201 >GLN.B 20 7.68 37.36 53.93 6.59 36.97 52.16 7.13 37.16 53.05 2 0 8.65 -999 ? O2 CAC B 201 >SER.B 21 12.36 35.34 56.85 13.87 33.86 55.66 13.12 34.60 56.25 2 0 16.40 -999 ? O2 CAC B 201 >SER.B 22 11.90 37.66 59.82 9.48 37.79 59.58 10.69 37.73 59.70 2 0 16.28 -999 ? O1 CAC B 201 >GLU.B 26 10.88 29.57 59.41 12.03 27.95 58.64 11.45 28.76 59.03 2 0 18.79 -999 ? C1 CAC B 201 >LYS.B 27 7.02 32.29 57.18 3.96 33.67 61.80 5.49 32.98 59.49 2 0 15.87 -999 ? C1 CAC B 201 >TYR^B 28 7.69 28.94 54.32 10.16 28.23 55.46 8.93 28.59 54.89 3 0 14.09 -999 ? C1 CAC B 201 >LEU^B 29 3.89 33.80 50.72 2.35 35.05 49.82 3.12 34.43 50.27 3 0 5.39 -999 ? O2 CAC B 201 >PHE^B 30 2.36 27.89 50.10 4.44 26.28 51.11 3.40 27.08 50.61 3 0 -9.30 -999 ? C1 CAC B 201s >SER^B 31 -0.84 30.87 46.31 -0.10 30.73 44.00 -0.47 30.80 45.15 2 0 -4.60 -999 ? C1 CAC B 201s >TYR^B 32 -5.19 28.66 47.40 -6.84 30.11 49.15 -6.01 29.39 48.28 3 0 7.09 -999 ? C1 CAC B 201 >THR^B 33 -5.87 28.75 42.18 -5.16 29.51 40.27 -5.51 29.13 41.22 2 0 8.49 -999 ? C2 CAC B 201 >ILE^B 34 -9.97 27.23 43.86 -10.38 26.72 45.13 -10.17 26.98 44.49 3 0 11.86 -999 ? C1 CAC B 201 >THR^B 35 -11.63 26.20 39.68 -11.00 25.82 37.64 -11.31 26.01 38.66 2 0 15.39 -999 ? C2 CAC B 201 >ILE^B 36 -15.85 26.63 41.83 -16.09 27.09 43.12 -15.97 26.86 42.48 3 0 17.07 -999 ? C2 CAC B 201 >ILE^B 37 -16.40 22.78 37.27 -16.79 22.52 36.65 -16.59 22.65 36.96 3 0 21.37 -999 ? C2 CAC B 201 >ASN^B 38 -21.83 24.60 38.43 -23.85 24.14 38.92 -22.84 24.37 38.67 2 0 25.73 -999 ? C2 CAC B 201 >LEU.B 39 -21.34 19.01 36.53 -19.34 18.90 35.71 -20.34 18.95 36.12 3 0 26.62 -999 ? C2 CAC B 201 >GLY.B 40 -25.73 20.45 37.92 -25.53 20.87 37.26 -25.63 20.66 37.59 1 0 29.36 -999 ? C2 CAC B 201 >GLU.B 41 -30.42 19.10 36.42 -30.43 18.60 34.36 -30.42 18.85 35.39 2 0 35.07 -999 ? C2 CAC B 201 >GLN.B 42 -30.48 24.12 40.00 -32.33 24.23 41.08 -31.40 24.18 40.54 2 0 32.98 -999 ? C2 CAC B 201 >ALA.B 43 -27.01 27.63 38.66 -27.20 29.08 38.19 -27.10 28.36 38.43 2 0 27.14 -999 ? C2 CAC B 201 >ALA^B 44 -25.42 27.87 42.13 -24.74 26.56 42.56 -25.08 27.21 42.34 2 0 24.97 -999 ? C2 CAC B 201 >LYS^B 45 -23.98 30.78 44.07 -25.75 36.15 46.88 -24.86 33.46 45.48 2 0 24.15 -999 ? C2 CAC B 201 >LEU^B 46 -19.49 30.59 45.80 -17.69 30.41 46.99 -18.59 30.50 46.39 3 0 17.87 -999 ? C2 CAC B 201 >GLU^B 47 -24.44 32.72 49.18 -26.32 32.43 50.12 -25.38 32.57 49.65 2 0 25.51 -999 ? C2 CAC B 201 >THR^B 48 -19.31 31.53 52.04 -20.75 31.05 53.57 -20.03 31.29 52.80 2 0 21.05 -999 ? C1 CAC B 201 >ARG^B 49 -12.98 32.07 51.82 -13.19 34.87 53.04 -13.09 33.47 52.43 2 0 13.64 -999 ? C1 CAC B 201 >HIS^B 50 -15.35 26.32 57.35 -14.72 25.76 59.28 -15.04 26.04 58.32 3 0 19.88 -999 ? C1 CAC B 201 >TRP^B 51 -10.30 29.40 52.72 -10.06 26.33 50.27 -10.18 27.87 51.50 3 0 12.08 -999 ? C1 CAC B 201 >ILE^B 52 -9.72 23.32 58.08 -9.38 22.80 58.58 -9.55 23.06 58.33 3 0 18.18 -999 ? C1 CAC B 201 >ILE^B 53 -4.68 26.37 56.97 -4.35 27.39 56.11 -4.52 26.88 56.54 3 0 12.72 -999 ? C1 CAC B 201 >THR^B 54 -2.63 22.73 59.01 -3.36 20.92 59.94 -2.99 21.83 59.47 2 0 18.88 -999 ? C1 CAC B 201 >ASP^B 55 1.85 24.45 59.49 1.68 24.70 61.60 1.76 24.58 60.55 2 0 17.87 -999 ? C1 CAC B 201 >ALA.B 56 4.01 20.72 59.38 5.39 20.93 58.78 4.70 20.83 59.08 2 0 19.08 -999 ? C1 CAC B 201 >ASN.B 57 4.44 22.64 63.78 6.42 23.13 63.19 5.43 22.88 63.49 2 0 21.21 -999 ? C1 CAC B 201 >GLY.B 58 0.37 20.38 63.65 0.58 21.17 63.58 0.47 20.77 63.61 1 0 21.91 -999 ? C1 CAC B 201 >LYS.B 59 -0.69 23.98 64.22 -1.20 29.02 65.78 -0.94 26.50 65.00 2 0 19.73 -999 ? C1 CAC B 201 >THR^B 60 -4.12 24.58 62.73 -5.96 23.59 63.25 -5.04 24.08 62.99 2 0 20.23 -999 ? C1 CAC B 201 >SER^B 61 -6.03 27.74 61.77 -4.81 28.83 59.95 -5.42 28.28 60.86 2 0 14.73 -999 ? C1 CAC B 201 >GLU^B 62 -10.57 26.31 61.23 -12.06 25.62 62.55 -11.32 25.96 61.89 2 0 21.08 -999 ? C1 CAC B 201 >VAL^B 63 -10.95 31.05 58.00 -9.51 32.18 56.78 -10.23 31.62 57.39 3 0 14.26 -999 ? C1 CAC B 201 >GLN^B 64 -16.04 29.71 58.87 -17.79 29.44 57.66 -16.91 29.58 58.27 2 0 20.51 -999 ? C1 CAC B 201 >GLY^B 65 -15.95 34.38 55.44 -16.29 33.72 55.13 -16.12 34.05 55.29 1 0 17.21 -999 ? C1 CAC B 201 >ALA^B 66 -18.30 35.71 52.78 -19.06 37.03 52.90 -18.68 36.37 52.84 2 0 18.94 -999 ? O1 CAC B 201 >GLY.B 67 -17.53 34.69 49.21 -17.09 34.57 49.87 -17.31 34.63 49.54 1 0 16.58 -999 ? C2 CAC B 201 >VAL.B 68 -14.01 34.21 47.87 -14.36 32.36 46.75 -14.19 33.29 47.31 3 0 13.10 -999 ? C2 CAC B 201 >VAL.B 69 -11.56 37.02 47.13 -10.66 35.97 45.43 -11.11 36.50 46.28 3 0 9.58 -999 ? C2 CAC B 201 >GLY.B 70 -14.37 39.46 47.95 -14.52 38.87 47.51 -14.44 39.17 47.73 1 0 13.55 -999 ? O1 CAC B 201 >GLU.B 71 -17.37 37.47 43.03 -16.53 37.48 41.09 -16.95 37.47 42.06 2 0 15.24 -999 ? C2 CAC B 201 >THR.B 72 -20.01 35.83 45.72 -21.29 36.93 47.08 -20.65 36.38 46.40 2 0 19.76 -999 ? C2 CAC B 201 >PRO.B 73 -18.15 33.27 42.73 -19.86 34.69 42.82 -19.00 33.98 42.78 3 0 17.48 -999 ? C2 CAC B 201 >THR^B 74 -23.03 32.81 40.55 -25.06 33.51 40.30 -24.04 33.16 40.42 2 0 23.83 -999 ? C2 CAC B 201 >ILE^B 75 -20.90 28.82 39.11 -19.59 28.32 39.40 -20.24 28.57 39.26 3 0 20.64 -999 ? C2 CAC B 201 >PRO.B 76 -23.91 31.07 34.92 -23.83 29.21 36.15 -23.87 30.14 35.53 3 0 24.59 -999 ? C2 CAC B 201 >PRO.B 77 -27.05 25.58 34.98 -24.85 25.91 34.90 -25.95 25.75 34.94 3 0 27.99 -999 ? C2 CAC B 201 >ASN.B 78 -22.38 23.34 31.50 -23.74 21.69 31.60 -23.06 22.52 31.55 2 0 29.24 -999 ? C2 CAC B 201 >THR^B 79 -19.71 26.72 33.81 -20.40 28.74 33.48 -20.06 27.73 33.64 2 0 22.85 -999 ? C2 CAC B 201 >ALA^B 80 -16.40 27.00 35.65 -15.24 26.23 35.06 -15.82 26.62 35.35 2 0 19.15 -999 ? C2 CAC B 201 >TYR^B 81 -15.91 31.53 39.83 -14.92 33.78 41.18 -15.41 32.65 40.51 3 0 14.64 -999 ? C2 CAC B 201 >GLN^B 82 -9.26 30.03 37.94 -7.89 29.71 36.34 -8.57 29.87 37.14 2 0 11.98 -999 ? C2 CAC B 201 >TYR^B 83 -10.95 32.10 43.56 -11.05 30.72 46.00 -11.00 31.41 44.78 3 0 10.38 -999 ? C2 CAC B 201 >THR^B 84 -6.57 32.78 43.05 -4.72 32.65 41.91 -5.65 32.71 42.48 2 0 5.19 -999 ? C2 CAC B 201 >SER^B 85 -5.68 33.48 46.68 -6.74 33.98 48.80 -6.21 33.73 47.74 2 0 -6.01 -999 ? C1 CAC B 201s >GLY^B 86 -3.00 32.42 49.15 -3.66 32.64 49.60 -3.33 32.53 49.37 1 0 -3.56 -999 ? C1 CAC B 201s >THR^B 87 -1.97 31.69 52.70 -2.25 29.84 53.80 -2.11 30.76 53.25 2 0 8.39 -999 ? C1 CAC B 201 >VAL^B 88 1.11 32.21 54.81 2.10 34.10 55.21 1.61 33.15 55.01 3 0 8.74 -999 ? C1 CAC B 201 >LEU^B 89 2.58 27.81 55.98 1.06 26.32 55.60 1.82 27.07 55.79 3 0 11.90 -999 ? C1 CAC B 201 >ASP.B 90 4.48 28.74 60.98 3.28 30.33 61.73 3.88 29.53 61.35 2 0 16.08 -999 ? C1 CAC B 201 >THR.B 91 6.33 25.83 57.85 5.20 24.34 58.93 5.76 25.08 58.39 2 0 16.91 -999 ? C1 CAC B 201 >PRO.B 92 9.32 23.86 55.43 7.47 25.03 55.05 8.40 24.45 55.24 3 0 16.07 -999 ? C1 CAC B 201 >PHE^B 93 5.79 20.33 54.51 6.86 18.66 56.50 6.33 19.49 55.50 3 0 18.69 -999 ? C1 CAC B 201 >GLY^B 94 1.14 21.77 55.08 1.17 21.58 54.27 1.16 21.67 54.67 1 0 15.17 -999 ? C1 CAC B 201 >ILE^B 95 -2.71 19.11 54.88 -2.64 18.25 53.68 -2.67 18.68 54.28 3 0 17.37 -999 ? C1 CAC B 201 >MET?B 96 -5.39 22.51 53.37 -5.06 26.59 51.98 -5.23 24.55 52.67 2 0 10.09 -999 ? C1 CAC B 201 >TYR^B 97 -9.38 19.82 54.89 -9.67 19.36 57.66 -9.52 19.59 56.27 3 0 19.41 -999 ? C1 CAC B 201 >GLY^B 98 -12.47 22.98 53.58 -12.59 22.47 52.96 -12.53 22.72 53.27 1 0 17.41 -999 ? C1 CAC B 201 >THR^B 99 -15.94 23.77 52.24 -16.91 22.75 53.90 -16.42 23.26 53.07 2 0 20.82 -999 ? C1 CAC B 201 >TYR^B 100 -16.30 26.86 48.30 -13.75 27.46 47.34 -15.03 27.16 47.82 3 0 15.67 -999 ? C1 CAC B 201 >GLY^B 101 -21.38 27.45 51.28 -21.03 27.65 50.50 -21.21 27.55 50.89 1 0 21.87 -999 ? C1 CAC B 201 >MET?B 102 -23.46 27.20 48.11 -20.63 26.86 46.18 -22.04 27.03 47.15 2 0 20.89 -999 ? C1 CAC B 201 >VAL^B 103 -27.03 28.18 47.23 -27.97 29.82 48.30 -27.50 29.00 47.76 3 0 26.94 -999 ? C2 CAC B 201 >SER^B 104 -28.97 26.67 44.35 -30.11 24.88 43.17 -29.54 25.78 43.76 2 0 30.54 -999 ? C2 CAC B 201 >GLU.B 105 -32.02 29.46 39.66 -30.73 31.04 39.09 -31.37 30.25 39.37 2 0 29.91 -999 ? C2 CAC B 201 >SER.B 106 -34.11 27.16 43.77 -33.60 24.88 44.39 -33.85 26.02 44.08 2 0 33.79 -999 ? C2 CAC B 201 >GLY.B 107 -32.92 28.78 46.99 -32.81 28.02 46.79 -32.87 28.40 46.89 1 0 32.14 -999 ? C2 CAC B 201 >GLU.B 108 -31.39 22.98 48.46 -31.87 21.17 47.49 -31.63 22.07 47.98 2 0 33.45 -999 ? C1 CAC B 201 >HIS^B 109 -28.72 27.99 51.67 -29.22 30.02 51.69 -28.97 29.00 51.68 3 0 28.79 -999 ? C1 CAC B 201 >PHE^B 110 -25.50 22.68 47.75 -24.73 23.57 45.21 -25.12 23.12 46.48 3 0 26.48 -999 ? C1 CAC B 201 >ASN^B 111 -21.38 22.14 52.10 -22.19 23.22 53.74 -21.79 22.68 52.92 2 0 24.81 -999 ? C1 CAC B 201 >ALA^B 112 -19.33 22.20 48.02 -19.03 23.26 46.97 -19.18 22.73 47.49 2 0 21.04 -999 ? C1 CAC B 201 >ILE^B 113 -16.52 18.52 49.40 -17.23 17.27 49.31 -16.88 17.89 49.35 3 0 22.88 -999 ? C1 CAC B 201 >ILE^B 114 -12.49 22.54 48.54 -11.27 22.72 49.34 -11.88 22.63 48.94 3 0 16.01 -999 ? C1 CAC B 201 >LYS^B 115 -10.70 17.93 49.18 -13.08 13.22 48.50 -11.89 15.57 48.84 2 0 24.28 -999 ? C1 CAC B 201 >PRO^B 116 -8.32 16.42 52.44 -8.02 17.89 50.79 -8.17 17.16 51.61 3 0 19.13 -999 ? C1 CAC B 201 >PHE^B 117 -5.25 21.82 48.35 -5.72 24.49 49.08 -5.48 23.16 48.71 3 0 12.10 -999 ? C1 CAC B 201 >ARG^B 118 2.49 18.71 48.03 1.62 17.95 45.17 2.06 18.33 46.60 2 0 16.61 -999 ? C1 CAC B 201 >LEU^B 119 0.58 24.18 51.30 -0.88 25.73 50.95 -0.15 24.96 51.13 3 0 10.32 -999 ? C1 CAC B 201 >ALA^B 120 4.85 22.66 49.82 5.00 21.13 49.82 4.92 21.90 49.82 2 0 14.79 -999 ? C1 CAC B 201 >THR.B 121 8.06 24.15 48.47 9.39 24.52 50.13 8.72 24.33 49.30 2 0 14.69 -999 ? C1 CAC B 201 >PRO.B 122 10.21 24.53 44.71 9.12 22.91 45.81 9.67 23.72 45.26 3 0 14.89 -999 ? O2 CAC B 201 >GLY.B 123 12.25 21.08 47.34 11.51 20.99 47.61 11.88 21.03 47.47 1 0 18.64 -999 ? O2 CAC B 201 >LEU.B 124 9.83 20.15 51.28 11.26 20.80 52.78 10.55 20.48 52.03 3 0 18.79 -999 ? C1 CAC B 201 >LEU.B 125 7.19 18.31 46.33 5.72 17.71 44.86 6.45 18.01 45.59 3 0 17.95 -999 ? C1 CAC B 201 >HIS.B 126 6.96 11.99 49.82 7.28 9.91 49.82 7.12 10.95 49.82 3 0 24.90 -999 ? C1 CAC B 201 >LEU.B 127 9.40 12.26 44.76 9.10 13.94 43.44 9.25 13.10 44.10 3 0 23.70 -999 ? C1 CAC B 201 >GLU.B 128 7.35 5.65 46.45 5.68 4.44 46.91 6.51 5.04 46.68 2 0 30.58 -999 ? C1 CAC B 201 >HIS.B 129 12.65 8.28 44.33 12.84 10.36 44.60 12.74 9.32 44.46 3 0 28.61 -999 ? C1 CAC B 201 >HIS.B 130 8.19 3.08 41.77 6.54 3.11 43.06 7.36 3.10 42.41 3 0 32.58 -999 ? C1 CAC B 201 >HIS.B 131 14.68 0.77 40.62 14.83 -0.71 42.10 14.75 0.03 41.36 3 0 38.10 -999 ? C1 CAC B 201 >HIS.B 132 14.21 -1.52 34.01 14.68 -3.19 32.83 14.44 -2.36 33.42 3 0 41.96 -999 ? C1 CAC B 201 >HIS.B 133 12.32 -4.51 39.33 11.52 -3.57 41.03 11.92 -4.04 40.18 3 0 40.98 -999 ? C1 CAC B 201 >HIS.B 134 18.57 -5.05 35.69 19.96 -4.69 37.21 19.26 -4.87 36.45 3 0 45.30 -999 ? C1 CAC B 201