REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 01-OCT-02 1MWW COMPND HYPOTHETICAL PROTEIN HI1388.1; COMPND 3 CHAIN: A, B, C; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HAEMOPHILUS INFLUENZAE; SOURCE 3 ORGANISM_TAXID: 727; SOURCE 4 GENE: HI1388.1; 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: PET100 AUTHOR C.LEHMANN,S.PULLALAREVU,W.KRAJEWSKI,A.GALKIN,A.HOWARD, AUTHOR 2 O.HERZBERG,STRUCTURE 2 FUNCTION PROJECT (S2F) HET CL A 401 1 HET GLU C 402 10 SITE 1 AC1 3 ARG A 40 ARG B 40 ARG C 40 SITE 1 AC2 7 HOH A 435 LYS C 36 HIS C 37 TRP C 109 >MET.A 1 33.88 50.39 17.13 30.67 50.56 19.84 32.27 50.47 18.49 2 0 8.48 -999 ? CL CL A 401 >ILE^A 2 32.39 47.46 13.74 32.85 46.67 12.70 32.62 47.06 13.22 3 0 12.97 -999 ? CL CL A 401 >THR^A 3 28.04 48.40 14.79 26.86 49.77 16.10 27.45 49.09 15.45 2 0 6.05 -999 ? CL CL A 401 >VAL^A 4 25.66 45.95 13.13 26.20 43.96 12.42 25.93 44.96 12.77 3 0 10.68 -999 ? CL CL A 401 >PHE^A 5 22.54 49.48 13.24 23.99 51.64 14.40 23.27 50.56 13.82 3 0 5.70 -999 ? CL CL A 401 >GLY^A 6 19.32 44.45 12.11 19.16 44.77 12.91 19.24 44.61 12.51 1 0 11.44 -999 ? CL CL A 401 >LEU^A 7 14.89 42.77 11.95 12.87 43.52 11.77 13.88 43.14 11.86 3 0 14.97 -999 ? CL CL A 401 >LYS~A 8 16.02 41.22 16.25 14.85 40.05 22.32 15.44 40.63 19.28 2 0 15.52 -999 ? CL CL A 401 >SER~A 9 14.33 38.02 14.97 12.61 39.00 13.53 13.47 38.51 14.25 2 0 18.06 -999 ? CL CL A 401 >LYS~A 10 16.87 37.81 12.16 14.48 37.64 7.50 15.67 37.72 9.83 2 0 17.44 -999 ? OE2 GLU C 402 >LEU~A 11 20.19 40.77 14.01 22.11 41.84 13.99 21.15 41.31 14.00 3 0 12.81 -999 ? CL CL A 401 >ALA~A 12 20.01 37.70 17.21 18.85 37.56 18.17 19.43 37.63 17.69 2 0 15.96 -999 ? CL CL A 401 >PRO~A 13 18.16 34.17 15.54 20.27 34.78 16.05 19.22 34.48 15.80 3 0 19.13 -999 ? CL CL A 401 >ARG~A 14 21.24 36.79 10.71 19.72 37.21 8.07 20.48 37.00 9.39 2 0 17.32 -999 ? OE2 GLU C 402 >ARG~A 15 23.60 39.23 18.99 21.40 38.49 20.98 22.50 38.86 19.98 2 0 14.76 -999 ? CL CL A 401 >GLU~A 16 27.44 33.53 18.60 26.95 31.56 19.22 27.20 32.55 18.91 2 0 21.92 -999 ? CL CL A 401 >LYS~A 17 28.67 34.21 12.92 32.00 33.16 9.75 30.33 33.69 11.33 2 0 23.82 -999 ? CL CL A 401 >LEU~A 18 27.42 38.81 12.00 26.05 39.68 10.64 26.73 39.24 11.32 3 0 16.28 -999 ? CL CL A 401 >ALA~A 19 31.28 38.74 14.25 31.27 38.57 15.79 31.27 38.66 15.02 2 0 17.15 -999 ? CL CL A 401 >GLU~A 20 34.07 33.68 11.91 33.60 31.59 12.01 33.84 32.64 11.96 2 0 25.08 -999 ? CL CL A 401 >VAL~A 21 32.81 37.20 9.23 31.27 37.14 7.64 32.04 37.17 8.44 3 0 21.23 -999 ? CL CL A 401 >ILE~A 22 32.74 41.76 11.18 31.88 42.74 11.47 32.31 42.25 11.32 3 0 16.38 -999 ? CL CL A 401 >TYR~A 23 36.43 39.68 14.72 35.97 41.10 17.10 36.20 40.39 15.91 3 0 18.81 -999 ? CL CL A 401 >ASN~A 24 36.62 36.46 8.63 37.81 35.27 7.36 37.22 35.87 7.99 2 0 25.69 -999 ? CG GLU C 402 >SER~A 25 37.22 40.43 6.57 34.81 40.16 6.05 36.01 40.30 6.31 2 0 20.03 -999 ? CG GLU C 402 >LEU~A 26 38.53 43.35 10.28 37.22 45.03 10.78 37.88 44.19 10.53 3 0 19.54 -999 ? CL CL A 401 >HIS~A 27 42.99 38.41 9.78 44.73 37.25 9.64 43.86 37.83 9.71 3 0 27.70 -999 ? CL CL A 401 >LEU~A 28 40.55 38.29 5.14 40.72 37.26 3.26 40.64 37.78 4.20 3 0 25.36 -999 ? CG GLU C 402 >GLY~A 29 41.16 42.59 4.12 41.50 42.62 4.78 41.33 42.61 4.45 1 0 23.35 -999 ? CA GLU C 402 >LEU~A 30 41.85 46.08 7.09 40.99 47.96 6.33 41.42 47.02 6.71 3 0 22.01 -999 ? OXT GLU C 402 >ASP~A 31 46.51 43.72 8.13 47.17 43.13 6.22 46.84 43.43 7.17 2 0 28.70 -999 ? OXT GLU C 402 >ILE.A 32 42.17 44.65 11.94 43.01 45.80 12.09 42.59 45.22 12.02 3 0 22.53 -999 ? CL CL A 401 >PRO.A 33 45.69 41.44 14.53 43.65 41.10 13.68 44.67 41.27 14.11 3 0 25.47 -999 ? CL CL A 401 >LYS.A 34 40.55 38.44 15.00 40.10 34.73 11.08 40.32 36.59 13.04 2 0 26.50 -999 ? CL CL A 401 >GLY.A 35 39.51 40.59 18.01 39.95 40.99 17.57 39.73 40.79 17.79 1 0 21.01 -999 ? CL CL A 401 >LYS.A 36 41.41 43.88 17.98 46.59 44.73 17.74 44.00 44.31 17.86 2 0 25.41 -999 ? CL CL A 401 >HIS.A 37 37.86 46.88 15.03 38.34 48.73 14.16 38.10 47.80 14.60 3 0 16.91 -999 ? CL CL A 401 >ALA.A 38 35.04 46.21 19.18 34.79 47.47 20.02 34.91 46.84 19.60 2 0 13.44 -999 ? CL CL A 401 >ILE^A 39 31.76 43.63 16.65 32.06 44.02 15.35 31.91 43.82 16.00 3 0 13.42 -999 ? CL CL A 401 >ARG^A 40 26.94 49.11 20.08 24.79 50.93 18.83 25.86 50.02 19.46 2 0 -3.03 -999 ? CL CL A 401s >PHE^A 41 25.79 42.10 17.02 27.70 40.69 15.48 26.75 41.39 16.25 3 0 12.65 -999 ? CL CL A 401 >LEU^A 42 21.87 47.88 17.44 20.05 48.73 18.28 20.96 48.31 17.86 3 0 5.13 -999 ? CL CL A 401 >CYH^A 43 18.72 44.16 17.57 19.94 41.75 18.32 19.33 42.95 17.95 2 0 11.63 -999 ? CL CL A 401 >LEU^A 44 15.80 46.96 15.15 17.18 48.58 14.75 16.49 47.77 14.95 3 0 9.00 -999 ? CL CL A 401 >GLU~A 45 11.74 45.94 19.89 11.79 43.87 20.26 11.76 44.91 20.07 2 0 14.26 -999 ? CL CL A 401 >LYS~A 46 9.96 45.77 14.18 9.35 42.75 10.17 9.65 44.26 12.18 2 0 18.07 -999 ? N GLU C 402 >GLU~A 47 6.41 48.38 16.51 7.02 46.48 17.17 6.72 47.43 16.84 2 0 17.00 -999 ? CL CL A 401 >ASP.A 48 12.77 50.53 16.42 11.94 51.03 18.30 12.35 50.78 17.36 2 0 10.88 -999 ? CL CL A 401 >PHE^A 49 15.04 48.06 11.00 17.33 47.72 9.45 16.19 47.89 10.23 3 0 11.59 -999 ? N GLU C 402 >TYR^A 50 10.17 52.95 9.41 7.82 53.32 10.93 8.99 53.14 10.17 3 0 14.16 -999 ? N GLU C 402 >TYR.A 51 13.66 47.04 6.34 11.71 45.03 6.27 12.69 46.04 6.31 3 0 12.16 -999 ? N GLU C 402 >PRO.A 52 16.31 50.68 2.59 14.19 50.33 3.22 15.25 50.50 2.90 3 0 6.35 -999 ? N GLU C 402 >PHE.A 53 9.17 51.80 1.01 8.30 54.15 2.18 8.73 52.97 1.60 3 0 11.42 -999 ? N GLU C 402 >ASP.A 54 11.94 47.56 -2.58 13.90 48.22 -2.57 12.92 47.89 -2.57 2 0 6.40 -999 ? OE2 GLU C 402 >ARG.A 55 16.93 46.42 0.31 15.98 44.63 -2.01 16.45 45.53 -0.85 2 0 7.31 -999 ? OE2 GLU C 402 >SER.A 56 13.42 42.28 3.32 15.04 40.56 3.22 14.23 41.42 3.27 2 0 12.73 -999 ? OE2 GLU C 402 >ASP.A 57 12.59 40.54 7.68 10.68 41.25 8.19 11.64 40.90 7.93 2 0 17.03 -999 ? OE2 GLU C 402 >ASP.A 58 17.67 39.66 5.26 17.47 37.58 5.63 17.57 38.62 5.44 2 0 15.78 -999 ? OE2 GLU C 402 >TYR.A 59 17.78 46.54 5.16 19.25 48.57 3.93 18.52 47.55 4.54 3 0 7.60 -999 ? CG GLU C 402 >THR^A 60 21.41 44.73 7.86 22.37 42.93 8.51 21.89 43.83 8.18 2 0 13.49 -999 ? CG GLU C 402 >VAL^A 61 23.31 47.99 8.21 22.44 50.01 8.33 22.87 49.00 8.27 3 0 9.13 -999 ? N GLU C 402 >ILE^A 62 27.99 46.86 8.40 27.83 45.90 9.34 27.91 46.38 8.87 3 0 13.16 -999 ? CL CL A 401 >GLU^A 63 28.87 53.24 11.79 28.22 54.09 13.70 28.54 53.67 12.74 2 0 7.73 -999 ? CL CL A 401 >ILE^A 64 33.31 50.06 9.24 33.92 48.95 8.61 33.62 49.50 8.93 3 0 15.17 -999 ? OXT GLU C 402 >ASN^A 65 34.36 54.08 13.40 32.43 54.92 13.48 33.39 54.50 13.44 2 0 11.37 -999 ? CL CL A 401 >LEU^A 66 38.86 53.23 9.76 38.21 51.26 9.10 38.54 52.24 9.43 3 0 18.55 -999 ? CL CL A 401 >MET^A 67 41.42 56.06 11.70 44.22 56.06 14.87 42.82 56.06 13.28 2 0 22.19 -999 ? CL CL A 401 >ALA.A 68 41.97 57.97 8.44 41.69 59.38 8.22 41.83 58.68 8.33 2 0 20.83 -999 ? OXT GLU C 402 >GLY.A 69 44.88 57.06 6.15 44.22 56.69 5.89 44.55 56.88 6.02 1 0 23.20 -999 ? OXT GLU C 402 >ARG.A 70 42.44 51.09 6.28 43.03 51.10 9.37 42.73 51.09 7.83 2 0 22.62 -999 ? CL CL A 401 >MET~A 71 43.67 54.38 0.33 47.01 53.26 -1.78 45.34 53.82 -0.72 2 0 24.84 -999 ? O GLU C 402 >GLU~A 72 38.80 55.09 -3.34 38.35 56.61 -4.68 38.58 55.85 -4.01 2 0 16.52 -999 ? O GLU C 402 >GLY~A 73 41.00 51.03 -2.97 41.02 51.23 -2.21 41.01 51.13 -2.59 1 0 19.53 -999 ? O GLU C 402 >THR~A 74 41.61 49.41 0.42 43.34 49.53 1.73 42.48 49.47 1.08 2 0 22.11 -999 ? O GLU C 402 >LYS~A 75 38.27 50.60 1.84 39.17 56.47 2.38 38.72 53.53 2.11 2 0 16.96 -999 ? O GLU C 402 >LYS~A 76 36.36 49.43 -1.33 36.29 52.43 -6.67 36.33 50.93 -4.00 2 0 15.74 -999 ? OE1 GLU C 402 >ARG~A 77 41.26 43.84 -0.22 43.60 45.74 0.42 42.43 44.79 0.10 2 0 23.72 -999 ? O GLU C 402 >LEU~A 78 36.89 46.79 3.72 36.50 46.46 5.79 36.69 46.62 4.76 3 0 17.71 -999 ? CA GLU C 402 >ILE~A 79 32.64 48.05 0.82 32.08 49.21 0.79 32.36 48.63 0.81 3 0 12.46 -999 ? CA GLU C 402 >LYS~A 80 33.40 44.20 -1.40 34.29 46.82 -5.92 33.84 45.51 -3.66 2 0 14.79 -999 ? OE1 GLU C 402 >MET~A 81 34.58 41.37 0.90 38.67 41.48 1.79 36.63 41.43 1.34 2 0 21.32 -999 ? CG GLU C 402 >LEU~A 82 31.62 43.33 4.28 32.52 43.89 6.20 32.07 43.61 5.24 3 0 15.74 -999 ? CG GLU C 402 >PHE~A 83 28.60 43.79 -0.63 27.29 46.29 -0.70 27.94 45.04 -0.67 3 0 10.26 -999 ? OE2 GLU C 402 >SER~A 84 30.73 38.30 -0.52 32.30 38.71 -2.29 31.51 38.51 -1.41 2 0 17.51 -999 ? OE2 GLU C 402 >GLU~A 85 32.78 36.54 5.01 34.89 36.23 4.83 33.84 36.38 4.92 2 0 22.35 -999 ? OE2 GLU C 402 >LEU~A 86 27.15 39.19 4.47 27.66 40.44 6.21 27.41 39.81 5.34 3 0 15.62 -999 ? OE2 GLU C 402 >GLU~A 87 26.34 37.95 -1.12 25.03 37.61 -2.78 25.68 37.78 -1.95 2 0 14.30 -999 ? OE2 GLU C 402 >TYR~A 88 29.59 33.04 -0.75 29.10 33.65 -3.41 29.34 33.34 -2.08 3 0 20.01 -999 ? OE2 GLU C 402 >LYS~A 89 28.29 32.44 4.98 33.54 32.77 4.94 30.91 32.60 4.96 2 0 23.98 -999 ? OE2 GLU C 402 >LEU~A 90 24.96 35.26 6.96 26.18 36.00 8.55 25.57 35.63 7.76 3 0 19.32 -999 ? OE2 GLU C 402 >GLY~A 91 22.88 33.83 3.07 23.06 34.51 3.53 22.97 34.17 3.30 1 0 18.23 -999 ? OE2 GLU C 402 >ILE.A 92 22.75 38.43 4.40 22.69 39.14 5.56 22.72 38.78 4.98 3 0 14.57 -999 ? OE2 GLU C 402 >ARG~A 93 18.41 37.92 -2.31 20.26 36.52 -4.29 19.33 37.22 -3.30 2 0 14.48 -999 ? OE2 GLU C 402 >ALA~A 94 24.00 41.66 -0.94 24.99 41.74 -2.13 24.50 41.70 -1.54 2 0 10.56 -999 ? OE2 GLU C 402 >HIS~A 95 19.79 43.91 -4.14 19.85 44.91 -5.97 19.82 44.41 -5.06 3 0 6.94 -999 ? OE2 GLU C 402 >ASP.A 96 19.32 42.23 2.39 17.23 42.08 1.86 18.28 42.15 2.12 2 0 10.16 -999 ? OE2 GLU C 402 >VAL^A 97 23.18 45.01 3.09 24.98 43.66 3.09 24.08 44.33 3.09 3 0 9.69 -999 ? OE2 GLU C 402 >GLU^A 98 23.29 51.00 3.91 21.92 52.13 5.02 22.61 51.56 4.46 2 0 4.61 -999 ? N GLU C 402 >ILE^A 99 28.77 48.51 4.22 29.58 47.39 4.25 29.18 47.95 4.24 3 0 10.78 -999 ? CA GLU C 402 >THR^A 100 29.36 52.76 5.55 28.08 54.45 5.56 28.72 53.60 5.56 2 0 7.30 -999 ? OXT GLU C 402 >ILE^A 101 34.20 52.98 5.61 34.22 52.13 5.66 34.21 52.55 5.63 3 0 13.26 -999 ? OXT GLU C 402 >LYS^A 102 33.38 56.51 8.57 27.52 57.45 10.61 30.45 56.98 9.59 2 0 10.37 -999 ? OXT GLU C 402 >GLU^A 103 37.71 56.66 6.83 39.32 56.76 5.38 38.51 56.71 6.10 2 0 17.59 -999 ? OXT GLU C 402 >GLN^A 104 36.00 60.04 12.89 35.44 57.97 12.80 35.72 59.01 12.85 2 0 15.04 -999 ? CL CL A 401 >PRO~A 105 40.62 63.86 11.29 41.08 61.72 11.71 40.85 62.79 11.50 3 0 21.96 -999 ? CL CL A 401 >ALA~A 106 44.21 59.85 13.99 45.69 59.65 13.59 44.95 59.75 13.79 2 0 24.59 -999 ? CL CL A 401 >HIS~A 107 43.92 65.01 15.58 42.82 66.26 14.29 43.37 65.63 14.94 3 0 24.60 -999 ? CL CL A 401 >CYH.A 108 40.51 62.31 17.00 39.38 64.35 15.49 39.94 63.33 16.25 2 0 20.51 -999 ? CL CL A 401 >TRP^A 109 40.21 57.78 15.15 38.12 54.58 16.11 39.16 56.18 15.63 3 0 17.16 -999 ? CL CL A 401 >GLY^A 110 41.74 57.58 21.75 41.42 56.98 21.29 41.58 57.28 21.52 1 0 19.86 -999 ? CL CL A 401 >PHE^A 111 43.58 53.36 20.52 45.34 53.91 18.42 44.46 53.63 19.47 3 0 21.86 -999 ? CL CL A 401 >ARG.A 112 46.10 49.40 23.74 48.36 50.51 21.97 47.23 49.96 22.85 2 0 26.06 -999 ? CL CL A 401 >GLY.A 113 45.59 56.11 26.93 45.64 55.98 26.21 45.61 56.04 26.57 1 0 24.53 -999 ? CL CL A 401 >MET^A 114 47.01 57.74 23.79 49.83 54.98 22.61 48.42 56.36 23.20 2 0 27.54 -999 ? CL CL A 401 >THR^A 115 45.65 59.76 20.97 46.11 61.85 21.34 45.88 60.80 21.15 2 0 25.21 -999 ? CL CL A 401 >GLY.A 116 45.73 57.92 17.64 46.17 58.54 17.85 45.95 58.23 17.75 1 0 23.66 -999 ? CL CL A 401 >ASP.A 117 48.38 61.63 15.97 48.17 62.70 17.78 48.27 62.16 16.88 2 0 27.34 -999 ? CL CL A 401 >GLU.A 118 50.21 60.99 20.79 49.98 61.35 22.84 50.09 61.17 21.81 2 0 28.87 -999 ? CL CL A 401 >ALA.A 119 50.29 55.58 18.77 49.01 54.81 18.58 49.65 55.20 18.67 2 0 26.46 -999 ? CL CL A 401 >ARG.A 120 52.06 50.20 17.93 49.78 49.29 16.11 50.92 49.75 17.02 2 0 27.57 -999 ? CL CL A 401 >MET.B 1 25.08 64.32 20.96 22.06 61.44 21.37 23.57 62.88 21.17 2 0 8.76 -999 ? CL CL A 401 >ILE^B 2 28.56 62.94 24.02 29.63 63.48 24.68 29.09 63.21 24.35 3 0 13.23 -999 ? CL CL A 401 >THR^B 3 27.09 58.62 23.35 25.83 57.44 22.09 26.46 58.03 22.72 2 0 6.31 -999 ? CL CL A 401 >VAL^B 4 28.64 56.24 25.86 29.45 56.97 27.78 29.05 56.61 26.82 3 0 10.80 -999 ? CL CL A 401 >PHE^B 5 28.21 52.85 22.59 27.24 54.32 20.36 27.73 53.59 21.48 3 0 5.75 -999 ? CL CL A 401 >GLY^B 6 29.25 49.77 27.71 28.44 49.66 27.45 28.85 49.72 27.58 1 0 11.50 -999 ? CL CL A 401 >LEU^B 7 29.10 45.47 29.93 28.81 43.31 29.88 28.96 44.39 29.90 3 0 15.37 -999 ? CL CL A 401 >LYS~B 8 24.89 47.28 31.10 18.96 46.47 32.43 21.92 46.87 31.77 2 0 15.48 -999 ? CL CL A 401 >SER~B 9 26.09 45.44 34.19 27.70 43.70 33.57 26.90 44.57 33.88 2 0 18.12 -999 ? CL CL A 401 >LYS~B 10 29.05 47.81 34.50 31.70 43.66 35.82 30.38 45.73 35.16 2 0 21.37 -999 ? CL CL A 401 >LEU~B 11 27.38 51.10 31.33 27.74 52.89 30.15 27.56 51.99 30.74 3 0 12.87 -999 ? CL CL A 401 >ALA~B 12 24.29 51.39 34.44 23.18 50.39 34.56 23.74 50.89 34.50 2 0 15.89 -999 ? CL CL A 401 >PRO.B 13 25.88 49.85 38.22 25.44 51.91 37.34 25.66 50.88 37.78 3 0 19.24 -999 ? CL CL A 401 >ARG~B 14 31.12 52.46 35.37 33.18 50.19 35.10 32.15 51.32 35.23 2 0 19.54 -999 ? CL CL A 401 >ARG~B 15 22.91 55.14 32.63 20.69 53.32 33.61 21.80 54.23 33.12 2 0 14.84 -999 ? CL CL A 401 >GLU~B 16 23.40 59.97 38.04 22.58 59.77 40.02 22.99 59.87 39.03 2 0 22.16 -999 ? CL CL A 401 >LYS~B 17 29.29 60.00 37.51 32.05 61.27 38.49 30.67 60.64 38.00 2 0 23.25 -999 ? CL CL A 401 >LEU~B 18 29.67 58.15 33.07 30.99 56.60 32.25 30.33 57.37 32.66 3 0 16.35 -999 ? CL CL A 401 >ALA~B 19 27.90 62.35 32.71 26.39 62.58 32.95 27.14 62.47 32.83 2 0 17.39 -999 ? CL CL A 401 >GLU~B 20 30.52 65.39 37.44 31.05 64.98 39.44 30.78 65.18 38.44 2 0 25.20 -999 ? CL CL A 401 >VAL~B 21 32.99 63.60 34.08 34.50 62.08 34.44 33.75 62.84 34.26 3 0 21.34 -999 ? CL CL A 401 >ILE~B 22 31.04 63.42 29.54 30.67 62.51 28.64 30.85 62.96 29.09 3 0 16.43 -999 ? CL CL A 401 >TYR~B 23 28.08 67.55 31.57 25.61 67.03 30.34 26.85 67.29 30.96 3 0 19.13 -999 ? CL CL A 401 >ASN~B 24 34.21 67.61 34.53 35.98 68.45 35.45 35.10 68.03 34.99 2 0 26.26 -999 ? CL CL A 401 >SER~B 25 36.19 67.60 30.54 36.80 65.34 31.14 36.50 66.47 30.84 2 0 22.41 -999 ? CL CL A 401 >LEU~B 26 32.60 69.14 27.56 31.86 67.84 25.95 32.23 68.49 26.75 3 0 19.81 -999 ? CL CL A 401 >HIS~B 27 33.29 74.08 31.92 33.49 76.07 32.54 33.39 75.07 32.23 3 0 27.91 -999 ? CL CL A 401 >LEU~B 28 38.41 71.52 32.16 38.42 72.29 34.19 38.41 71.90 33.17 3 0 28.44 -999 ? CL CL A 401 >GLY~B 29 38.99 71.24 27.75 38.39 71.74 27.80 38.69 71.49 27.77 1 0 26.03 -999 ? CL CL A 401 >LEU~B 30 35.74 72.19 24.48 36.37 70.51 23.30 36.05 71.35 23.89 3 0 23.25 -999 ? CL CL A 401 >ASP~B 31 35.40 76.95 26.58 36.32 78.40 27.70 35.86 77.68 27.14 2 0 30.13 -999 ? CL CL A 401 >ILE.B 32 31.25 73.01 26.07 30.85 72.31 24.94 31.05 72.66 25.50 3 0 22.34 -999 ? CL CL A 401 >PRO.B 33 28.97 77.07 29.00 29.62 74.96 29.27 29.29 76.02 29.13 3 0 26.01 -999 ? CL CL A 401 >LYS.B 34 27.91 71.82 31.65 25.97 68.59 35.88 26.94 70.21 33.77 2 0 23.26 -999 ? CL CL A 401 >GLY.B 35 24.58 70.72 30.23 25.11 71.06 29.75 24.85 70.89 29.99 1 0 21.08 -999 ? CL CL A 401 >LYS.B 36 24.91 72.37 26.85 24.95 77.50 25.19 24.93 74.93 26.02 2 0 25.36 -999 ? CL CL A 401 >HIS.B 37 27.62 69.16 23.88 28.68 70.08 22.32 28.15 69.62 23.10 3 0 17.97 -999 ? CL CL A 401 >ALA.B 38 23.10 65.97 25.16 22.11 65.65 24.03 22.61 65.81 24.60 2 0 13.61 -999 ? CL CL A 401 >ILE^B 39 25.52 62.73 27.93 26.90 62.70 27.55 26.21 62.71 27.74 3 0 13.58 -999 ? CL CL A 401 >ARG^B 40 21.70 57.59 22.65 22.97 55.51 20.73 22.34 56.55 21.69 2 0 -3.08 -999 ? CL CL A 401s >PHE^B 41 24.70 56.83 29.69 26.18 58.83 31.01 25.44 57.83 30.35 3 0 12.72 -999 ? CL CL A 401 >LEU^B 42 23.96 52.54 24.15 22.74 50.88 23.36 23.35 51.71 23.75 3 0 5.08 -999 ? CL CL A 401 >CYH^B 43 23.61 49.81 28.16 23.07 51.34 30.40 23.34 50.58 29.28 2 0 11.62 -999 ? CL CL A 401 >LEU^B 44 25.86 46.52 25.57 26.20 47.55 23.73 26.03 47.03 24.65 3 0 8.99 -999 ? CL CL A 401 >GLU~B 45 21.11 42.93 26.71 20.70 42.84 28.82 20.91 42.89 27.76 2 0 14.35 -999 ? CL CL A 401 >LYS~B 46 26.56 40.57 26.97 27.64 37.49 31.87 27.10 39.03 29.42 2 0 20.87 -999 ? CL CL A 401 >GLU~B 47 23.48 37.60 24.92 22.98 38.82 26.63 23.23 38.21 25.77 2 0 16.19 -999 ? CL CL A 401 >ASP.B 48 24.43 43.32 21.92 22.52 42.53 21.56 23.48 42.92 21.74 2 0 10.85 -999 ? CL CL A 401 >PHE^B 49 29.96 45.36 24.33 31.74 47.50 24.56 30.85 46.43 24.44 3 0 11.93 -999 ? CL CL A 401 >TYR^B 50 31.14 39.99 19.60 29.49 37.77 19.39 30.32 38.88 19.49 3 0 16.14 -999 ? CL CL A 401 >TYR.B 51 34.64 43.68 25.44 34.54 41.70 27.42 34.59 42.69 26.43 3 0 17.53 -999 ? CL CL A 401 >PRO.B 52 38.55 45.53 21.73 37.61 43.47 22.04 38.08 44.50 21.88 3 0 17.92 -999 ? CL CL A 401 >PHE.B 53 40.80 38.40 21.97 43.35 38.33 20.75 42.08 38.37 21.36 3 0 24.51 -999 ? CL CL A 401 >ASP.B 54 43.48 41.28 24.86 43.32 43.07 23.78 43.40 42.18 24.32 2 0 23.50 -999 ? CL CL A 401 >ARG.B 55 40.82 46.16 24.93 42.64 48.43 23.80 41.73 47.29 24.37 2 0 21.12 -999 ? CL CL A 401 >SER.B 56 37.77 43.43 29.98 37.72 45.04 31.83 37.74 44.23 30.90 2 0 21.43 -999 ? CL CL A 401 >ASP.B 57 33.12 42.79 31.13 33.27 42.65 33.19 33.20 42.72 32.16 2 0 20.63 -999 ? CL CL A 401 >ASP.B 58 35.86 47.90 32.56 35.48 47.91 34.66 35.67 47.90 33.61 2 0 20.98 -999 ? CL CL A 401 >TYR.B 59 36.12 47.94 25.66 37.53 49.05 23.51 36.82 48.50 24.58 3 0 15.97 -999 ? CL CL A 401 >THR^B 60 33.67 51.66 27.35 33.14 52.79 29.16 33.40 52.23 28.25 2 0 14.70 -999 ? CL CL A 401 >VAL^B 61 33.23 53.48 24.07 33.28 52.52 22.11 33.25 53.00 23.09 3 0 11.43 -999 ? CL CL A 401 >ILE^B 62 33.43 58.11 24.84 33.65 58.97 26.01 33.54 58.54 25.42 3 0 13.86 -999 ? CL CL A 401 >GLU^B 63 30.13 59.01 18.51 28.42 58.17 17.52 29.28 58.59 18.02 2 0 7.87 -999 ? CL CL A 401 >ILE^B 64 32.86 63.35 21.34 33.52 64.00 22.47 33.19 63.67 21.91 3 0 15.29 -999 ? CL CL A 401 >ASN^B 65 28.70 64.43 17.39 28.51 62.43 16.64 28.61 63.43 17.02 2 0 11.31 -999 ? CL CL A 401 >LEU^B 66 32.90 68.44 17.91 33.37 68.11 19.96 33.13 68.28 18.93 3 0 18.51 -999 ? CL CL A 401 >MET^B 67 31.00 71.12 14.98 27.99 73.92 14.82 29.49 72.52 14.90 2 0 21.94 -999 ? CL CL A 401 >ALA.B 68 34.23 71.39 13.02 34.38 71.13 11.51 34.31 71.26 12.27 2 0 21.50 -999 ? OXT GLU C 402 >GLY.B 69 36.48 74.31 13.95 36.80 73.68 14.33 36.64 74.00 14.14 1 0 25.87 -999 ? CL CL A 401 >ARG.B 70 35.98 72.69 19.83 32.89 72.79 19.66 34.43 72.74 19.74 2 0 22.27 -999 ? CL CL A 401 >MET~B 71 42.22 73.18 17.06 44.95 76.05 17.92 43.59 74.62 17.49 2 0 32.08 -999 ? CL CL A 401 >GLU~B 72 45.59 68.13 16.16 47.13 67.64 14.77 46.36 67.88 15.46 2 0 28.83 -999 ? CL CL A 401 >GLY~B 73 45.54 70.17 20.24 44.75 70.30 20.10 45.15 70.23 20.17 1 0 28.65 -999 ? CL CL A 401 >THR~B 74 42.22 70.97 21.88 41.03 72.74 21.87 41.63 71.85 21.88 2 0 27.13 -999 ? CL CL A 401 >LYS~B 75 40.65 67.78 20.58 40.28 68.31 14.63 40.46 68.04 17.60 2 0 23.73 -999 ? CL CL A 401 >LYS~B 76 43.65 65.78 21.81 49.00 65.13 19.25 46.33 65.46 20.53 2 0 29.03 -999 ? CL CL A 401 >ARG~B 77 43.25 70.50 27.44 43.29 72.83 25.48 43.27 71.66 26.46 2 0 29.37 -999 ? CL CL A 401 >LEU~B 78 38.74 66.95 24.59 36.66 66.60 24.98 37.70 66.78 24.79 3 0 21.23 -999 ? CL CL A 401 >ILE~B 79 41.34 62.30 23.47 41.36 61.51 22.21 41.35 61.91 22.84 3 0 21.10 -999 ? CL CL A 401 >LYS~B 80 43.58 62.88 27.37 47.93 63.01 23.30 45.76 62.95 25.33 2 0 27.56 -999 ? CL CL A 401 >MET~B 81 41.44 64.57 30.04 40.83 68.73 29.68 41.14 66.65 29.86 2 0 26.35 -999 ? CL CL A 401 >LEU~B 82 37.89 61.63 28.26 36.01 62.51 27.67 36.95 62.07 27.96 3 0 19.21 -999 ? CL CL A 401 >PHE~B 83 42.42 58.00 28.03 42.09 56.49 25.68 42.25 57.25 26.85 3 0 21.60 -999 ? CL CL A 401 >SER~B 84 42.40 60.72 33.31 43.90 62.53 32.78 43.15 61.63 33.05 2 0 27.13 -999 ? CL CL A 401 >GLU~B 85 38.22 63.53 33.89 38.06 64.35 35.78 38.14 63.94 34.84 2 0 25.52 -999 ? CL CL A 401 >LEU~B 86 37.35 57.26 32.47 35.98 58.22 31.03 36.66 57.74 31.75 3 0 19.60 -999 ? CL CL A 401 >GLU~B 87 42.99 54.99 35.49 44.76 54.57 34.29 43.87 54.78 34.89 2 0 27.01 -999 ? CL CL A 401 >TYR~B 88 43.61 58.86 38.14 46.05 57.62 37.49 44.83 58.24 37.82 3 0 29.64 -999 ? CL CL A 401 >LYS~B 89 37.59 59.01 39.16 36.50 63.95 40.20 37.05 61.48 39.68 2 0 27.66 -999 ? CL CL A 401 >LEU~B 90 34.92 56.03 36.63 33.13 57.08 36.07 34.03 56.56 36.35 3 0 21.14 -999 ? CL CL A 401 >GLY~B 91 38.40 53.32 38.11 38.03 53.49 37.44 38.22 53.40 37.78 1 0 24.86 -999 ? CL CL A 401 >ILE.B 92 36.92 52.88 33.54 35.76 52.94 32.88 36.34 52.91 33.21 3 0 19.82 -999 ? CL CL A 401 >ARG~B 93 43.63 48.89 34.60 46.20 50.44 35.05 44.92 49.66 34.83 2 0 28.70 -999 ? CL CL A 401 >ALA~B 94 42.55 53.70 30.00 43.80 54.56 30.00 43.18 54.13 30.00 2 0 23.97 -999 ? CL CL A 401 >HIS~B 95 45.28 49.03 28.32 47.15 48.89 27.37 46.22 48.96 27.85 3 0 25.57 -999 ? CL CL A 401 >ASP.B 96 38.79 49.19 29.91 39.24 47.13 30.38 39.01 48.16 30.15 2 0 21.05 -999 ? CL CL A 401 >VAL^B 97 38.46 53.03 27.01 38.13 54.92 28.21 38.29 53.97 27.61 3 0 17.96 -999 ? CL CL A 401 >GLU^B 98 37.37 53.10 20.99 36.45 51.56 19.88 36.91 52.33 20.43 2 0 13.95 -999 ? CL CL A 401 >ILE^B 99 37.79 58.50 23.14 37.87 59.51 24.15 37.83 59.00 23.65 3 0 17.02 -999 ? CL CL A 401 >THR^B 100 36.35 59.00 18.98 36.44 57.65 17.27 36.39 58.32 18.13 2 0 14.67 -999 ? CL CL A 401 >ILE^B 101 36.66 63.80 18.48 37.06 64.97 19.22 36.86 64.39 18.85 3 0 18.21 -999 ? CL CL A 401 >LYS^B 102 33.58 62.97 15.02 31.28 57.08 14.70 32.43 60.02 14.86 2 0 10.44 -999 ? CL CL A 401 >GLU^B 103 35.59 67.22 14.59 37.31 68.45 14.23 36.45 67.84 14.41 2 0 21.80 -999 ? CL CL A 401 >GLN^B 104 29.31 65.84 11.32 29.51 65.33 13.38 29.41 65.59 12.35 2 0 15.14 -999 ? CL CL A 401 >PRO~B 105 31.32 69.92 7.15 30.90 70.48 9.30 31.11 70.20 8.23 3 0 17.70 -999 ? OXT GLU C 402 >ALA~B 106 28.81 73.82 10.94 29.24 75.30 11.09 29.02 74.56 11.01 2 0 22.25 -999 ? OXT GLU C 402 >HIS~B 107 27.38 73.19 5.62 28.35 71.73 4.48 27.87 72.46 5.05 3 0 17.39 -999 ? OXT GLU C 402 >CYH.B 108 25.71 70.13 8.71 27.16 68.89 6.82 26.43 69.51 7.76 2 0 14.39 -999 ? OXT GLU C 402 >TRP^B 109 27.53 70.05 13.34 26.25 68.26 16.61 26.89 69.15 14.98 3 0 17.12 -999 ? CL CL A 401 >GLY^B 110 20.92 72.06 13.09 21.30 71.66 13.74 21.11 71.86 13.41 1 0 19.34 -999 ? OXT GLU C 402 >PHE^B 111 21.99 73.78 17.36 24.25 75.35 16.78 23.12 74.56 17.07 3 0 21.60 -999 ? CL CL A 401 >ARG.B 112 19.30 76.59 20.95 21.41 78.78 20.54 20.36 77.68 20.74 2 0 25.81 -999 ? CL CL A 401 >GLY.B 113 15.76 76.05 14.40 16.47 76.10 14.56 16.12 76.08 14.48 1 0 24.19 -999 ? OXT GLU C 402 >MET^B 114 19.08 77.30 12.90 20.59 80.26 15.53 19.84 78.78 14.22 2 0 27.49 -999 ? CL CL A 401 >THR^B 115 21.92 75.67 10.95 21.73 75.98 8.78 21.82 75.83 9.86 2 0 20.81 -999 ? OXT GLU C 402 >GLY.B 116 25.27 75.72 12.74 25.09 76.10 12.10 25.18 75.91 12.42 1 0 22.43 -999 ? OXT GLU C 402 >ASP.B 117 27.14 77.91 8.81 25.36 77.74 7.66 26.25 77.83 8.24 2 0 22.39 -999 ? OXT GLU C 402 >GLU.B 118 22.68 80.09 9.08 20.74 80.01 8.28 21.71 80.05 8.68 2 0 24.54 -999 ? OXT GLU C 402 >MET.C 1 20.80 55.01 7.45 20.00 52.19 10.44 20.40 53.60 8.95 2 0 8.90 -999 ? CL CL A 401 >ILE^C 2 17.88 58.63 8.76 17.85 59.14 8.03 17.87 58.88 8.39 3 0 8.19 -999 ? OXT GLU C 402 >THR^C 3 18.49 57.46 13.11 19.70 56.22 14.41 19.10 56.84 13.76 2 0 6.22 -999 ? CL CL A 401 >VAL^C 4 16.07 59.35 15.34 14.17 60.28 14.68 15.12 59.82 15.01 3 0 10.82 -999 ? CL CL A 401 >PHE^C 5 19.41 58.96 18.87 21.49 57.68 17.49 20.45 58.32 18.18 3 0 5.75 -999 ? CL CL A 401 >GLY^C 6 14.33 60.44 21.83 14.52 59.63 21.98 14.43 60.04 21.91 1 0 11.48 -999 ? CL CL A 401 >LEU^C 7 12.24 60.54 26.30 13.16 61.06 28.20 12.70 60.80 27.25 3 0 15.10 -999 ? CL CL A 401 >LYS~C 8 10.59 56.63 24.59 10.36 51.15 26.77 10.48 53.89 25.68 2 0 14.68 -999 ? CL CL A 401 >SER~C 9 7.66 58.18 26.46 8.56 60.00 27.83 8.11 59.09 27.14 2 0 18.04 -999 ? CL CL A 401 >LYS~C 10 7.40 60.98 23.80 7.22 65.53 26.52 7.31 63.26 25.16 2 0 21.23 -999 ? CL CL A 401 >LEU~C 11 10.45 58.94 20.64 11.59 58.72 18.80 11.02 58.83 19.72 3 0 12.98 -999 ? CL CL A 401 >ALA~C 12 7.28 56.01 20.91 6.94 55.26 22.17 7.11 55.64 21.54 2 0 16.16 -999 ? CL CL A 401 >PRO.C 13 3.75 58.57 21.56 4.48 57.09 20.02 4.11 57.83 20.79 3 0 19.20 -999 ? CL CL A 401 >ARG~C 14 6.64 62.80 18.82 7.15 64.99 20.93 6.90 63.90 19.87 2 0 19.64 -999 ? CL CL A 401 >ARG~C 15 8.92 53.96 16.81 7.82 52.12 19.04 8.37 53.04 17.92 2 0 14.82 -999 ? CL CL A 401 >GLU~C 16 3.56 54.91 10.72 1.81 53.68 10.79 2.68 54.30 10.76 2 0 20.53 -999 ? N GLU C 402 >LYS~C 17 4.69 60.27 11.44 2.43 64.08 9.65 3.56 62.18 10.55 2 0 21.75 -999 ? N GLU C 402 >LEU~C 18 9.27 60.81 13.20 9.66 62.30 14.72 9.47 61.55 13.96 3 0 16.42 -999 ? CL CL A 401 >ALA~C 19 9.17 58.47 9.30 8.78 57.06 9.28 8.98 57.77 9.29 2 0 14.00 -999 ? N GLU C 402 >GLU~C 20 4.35 61.27 6.28 2.27 61.44 6.82 3.31 61.35 6.55 2 0 19.89 -999 ? N GLU C 402 >VAL~C 21 8.05 63.56 7.71 7.81 64.95 9.43 7.93 64.25 8.57 3 0 17.20 -999 ? N GLU C 402 >ILE~C 22 12.55 61.60 7.93 13.34 61.26 8.85 12.94 61.43 8.39 3 0 12.20 -999 ? N GLU C 402 >TYR~C 23 10.42 58.04 4.21 11.56 55.55 4.91 10.99 56.79 4.56 3 0 9.90 -999 ? N GLU C 402 >ASN~C 24 7.74 64.43 3.53 6.59 65.70 2.21 7.16 65.06 2.87 2 0 17.62 -999 ? N GLU C 402 >SER~C 25 11.76 66.18 3.44 11.31 66.43 5.83 11.54 66.31 4.64 2 0 15.28 -999 ? OXT GLU C 402 >LEU~C 26 14.59 62.35 2.19 16.08 61.81 3.67 15.33 62.08 2.93 3 0 8.92 -999 ? OXT GLU C 402 >HIS~C 27 10.18 62.98 -2.73 9.73 62.69 -4.76 9.95 62.83 -3.75 3 0 14.17 -999 ? N GLU C 402 >LEU~C 28 10.03 67.81 -0.44 9.46 69.68 -1.28 9.74 68.74 -0.86 3 0 17.69 -999 ? OXT GLU C 402 >GLY~C 29 14.55 68.47 -0.34 14.56 67.85 -0.76 14.55 68.16 -0.55 1 0 14.40 -999 ? O GLU C 402 >LEU~C 30 17.88 65.26 -0.94 19.16 65.95 0.67 18.52 65.61 -0.13 3 0 9.99 -999 ? O GLU C 402 >ASP~C 31 15.57 64.69 -5.78 15.10 66.66 -6.36 15.33 65.68 -6.07 2 0 13.98 -999 ? O GLU C 402 >ILE.C 32 16.20 60.78 -1.47 17.23 60.45 -0.70 16.71 60.61 -1.08 3 0 7.13 -999 ? O GLU C 402 >PRO.C 33 13.25 58.25 -5.41 12.89 59.24 -3.44 13.07 58.75 -4.42 3 0 10.01 -999 ? CB GLU C 402 >LYS.C 34 10.36 57.91 -0.26 6.53 61.18 2.82 8.45 59.55 1.28 2 0 15.21 -999 ? N GLU C 402 >GLY.C 35 11.40 54.55 1.17 11.92 55.03 0.79 11.66 54.79 0.98 1 0 8.68 -999 ? N GLU C 402 >LYS.C 36 14.78 54.74 -0.53 16.75 55.41 -5.49 15.76 55.07 -3.01 2 0 -5.50 -999 ? OE1 GLU C 402s >HIS.C 37 17.87 57.20 2.79 19.60 58.16 2.13 18.74 57.68 2.46 3 0 -3.66 -999 ? OXT GLU C 402s >ALA.C 38 16.50 53.22 6.06 17.54 52.15 6.50 17.02 52.68 6.28 2 0 6.08 -999 ? N GLU C 402 >ILE^C 39 13.86 55.92 9.02 13.26 57.31 9.05 13.56 56.62 9.03 3 0 10.25 -999 ? N GLU C 402 >ARG^C 40 18.78 52.05 14.56 20.81 53.47 16.38 19.79 52.76 15.47 2 0 -3.13 -999 ? CL CL A 401s >PHE^C 41 11.96 55.60 15.03 10.75 57.20 13.08 11.35 56.40 14.06 3 0 12.71 -999 ? CL CL A 401 >LEU^C 42 17.50 54.93 19.31 18.31 53.99 21.10 17.91 54.46 20.21 3 0 5.08 -999 ? CL CL A 401 >CYH^C 43 13.58 54.98 22.19 11.28 54.60 20.57 12.43 54.79 21.38 2 0 11.56 -999 ? CL CL A 401 >LEU^C 44 16.34 57.17 25.39 18.10 57.59 24.25 17.22 57.38 24.82 3 0 9.10 -999 ? CL CL A 401 >GLU~C 45 14.38 52.66 29.38 12.27 52.73 29.42 13.32 52.70 29.40 2 0 14.75 -999 ? CL CL A 401 >LYS~C 46 14.81 58.23 31.22 14.09 61.73 35.12 14.45 59.98 33.17 2 0 20.27 -999 ? CL CL A 401 >GLU~C 47 17.98 54.83 33.47 16.00 54.17 33.24 16.99 54.50 33.35 2 0 15.82 -999 ? CL CL A 401 >ASP.C 48 19.59 55.86 28.65 20.04 53.95 29.51 19.81 54.91 29.08 2 0 10.95 -999 ? CL CL A 401 >PHE^C 49 17.55 61.33 26.23 17.45 62.76 23.81 17.50 62.05 25.02 3 0 12.02 -999 ? CL CL A 401 >TYR^C 50 22.30 62.57 31.41 22.50 60.93 33.72 22.40 61.75 32.57 3 0 16.20 -999 ? CL CL A 401 >TYR.C 51 16.79 66.18 27.50 14.68 66.21 29.28 15.73 66.19 28.39 3 0 17.61 -999 ? CL CL A 401 >PRO.C 52 20.88 69.50 25.17 20.33 69.05 27.27 20.60 69.27 26.22 3 0 17.91 -999 ? CL CL A 401 >PHE.C 53 21.42 71.39 32.28 23.53 69.92 33.39 22.48 70.65 32.84 3 0 22.45 -999 ? CL CL A 401 >ASP.C 54 17.95 75.38 28.71 18.87 75.16 26.82 18.41 75.27 27.77 2 0 23.78 -999 ? CL CL A 401 >ARG.C 55 16.69 72.58 24.20 19.44 73.38 23.16 18.06 72.98 23.68 2 0 21.01 -999 ? CL CL A 401 >SER.C 56 12.28 69.64 27.34 10.41 69.45 25.78 11.35 69.55 26.56 2 0 21.57 -999 ? CL CL A 401 >ASP.C 57 10.09 65.45 27.93 10.51 64.33 29.65 10.30 64.89 28.79 2 0 19.72 -999 ? CL CL A 401 >ASP.C 58 9.77 67.45 22.87 7.70 67.37 23.06 8.73 67.41 22.96 2 0 21.08 -999 ? CL CL A 401 >TYR.C 59 16.60 67.28 23.20 18.80 68.43 21.99 17.70 67.86 22.60 3 0 16.03 -999 ? CL CL A 401 >THR^C 60 14.81 64.69 19.53 12.98 64.14 18.42 13.89 64.41 18.98 2 0 14.70 -999 ? CL CL A 401 >VAL^C 61 18.18 63.99 17.88 20.13 63.96 18.99 19.16 63.98 18.43 3 0 11.47 -999 ? CL CL A 401 >ILE^C 62 17.36 63.88 13.16 16.19 63.97 12.31 16.77 63.92 12.73 3 0 13.80 -999 ? CL CL A 401 >GLU^C 63 23.58 60.27 12.56 24.51 58.53 13.42 24.04 59.40 12.99 2 0 7.99 -999 ? CL CL A 401 >ILE^C 64 20.84 62.92 8.06 19.75 63.55 7.36 20.29 63.23 7.71 3 0 9.21 -999 ? OXT GLU C 402 >ASN^C 65 24.61 58.42 7.17 25.26 58.32 9.18 24.94 58.37 8.18 2 0 8.23 -999 ? OXT GLU C 402 >LEU^C 66 24.27 62.23 2.72 22.41 63.22 3.17 23.34 62.72 2.94 3 0 6.57 -999 ? OXT GLU C 402 >MET^C 67 27.17 60.08 0.42 27.10 57.00 -2.35 27.13 58.54 -0.97 2 0 5.14 -999 ? O GLU C 402 >ALA.C 68 29.23 63.27 0.06 30.70 63.44 0.36 29.97 63.36 0.21 2 0 10.88 -999 ? O GLU C 402 >GLY.C 69 28.37 65.38 -2.99 28.04 65.77 -2.38 28.20 65.57 -2.69 1 0 11.09 -999 ? O GLU C 402 >ARG.C 70 22.99 65.71 -1.16 22.62 62.69 -1.50 22.81 64.20 -1.33 2 0 6.39 -999 ? O GLU C 402 >MET~C 71 26.04 71.68 -2.01 26.00 72.79 -5.36 26.02 72.24 -3.69 2 0 17.51 -999 ? O GLU C 402 >GLU~C 72 28.03 74.56 1.41 29.27 75.67 2.66 28.65 75.12 2.03 2 0 20.61 -999 ? OXT GLU C 402 >GLY~C 73 22.60 75.03 0.51 22.77 74.22 0.52 22.69 74.63 0.52 1 0 18.64 -999 ? O GLU C 402 >THR~C 74 20.96 71.73 -0.25 20.97 70.43 -2.07 20.96 71.08 -1.16 2 0 14.20 -999 ? O GLU C 402 >LYS~C 75 22.13 70.36 3.11 27.89 69.61 2.39 25.01 69.98 2.75 2 0 14.46 -999 ? OXT GLU C 402 >LYS~C 76 20.99 73.56 4.88 23.59 78.67 5.18 22.29 76.11 5.03 2 0 22.60 -999 ? OXT GLU C 402 >ARG~C 77 15.88 72.37 -0.27 17.59 72.47 -2.83 16.73 72.42 -1.55 2 0 16.96 -999 ? O GLU C 402 >LEU~C 78 17.75 68.49 4.08 17.27 66.42 4.54 17.51 67.45 4.31 3 0 12.25 -999 ? OXT GLU C 402 >ILE~C 79 19.12 71.52 8.43 20.30 71.43 9.28 19.71 71.47 8.85 3 0 16.82 -999 ? OXT GLU C 402 >LYS~C 80 15.40 73.93 7.73 18.95 78.72 5.94 17.18 76.33 6.84 2 0 22.94 -999 ? OXT GLU C 402 >MET~C 81 12.76 71.71 6.26 13.19 70.91 2.08 12.97 71.31 4.17 2 0 17.05 -999 ? OXT GLU C 402 >LEU~C 82 14.43 68.42 9.29 14.86 66.41 8.52 14.64 67.41 8.90 3 0 15.08 -999 ? OXT GLU C 402 >PHE~C 83 14.73 72.92 12.55 17.03 72.68 14.07 15.88 72.80 13.31 3 0 20.98 -999 ? OXT GLU C 402 >SER~C 84 9.46 73.12 9.93 10.08 74.94 8.51 9.77 74.03 9.22 2 0 23.10 -999 ? OXT GLU C 402 >GLU~C 85 8.82 68.92 7.13 7.81 67.60 5.84 8.32 68.26 6.49 2 0 18.56 -999 ? N GLU C 402 >LEU~C 86 9.99 68.57 13.73 11.15 66.71 13.54 10.57 67.64 13.64 3 0 19.64 -999 ? CL CL A 401 >GLU~C 87 7.54 74.40 15.17 7.79 76.30 14.32 7.66 75.35 14.74 2 0 27.52 -999 ? OXT GLU C 402 >TYR~C 88 4.28 74.43 10.97 5.07 77.04 11.54 4.67 75.73 11.26 3 0 27.70 -999 ? OXT GLU C 402 >LYS~C 89 3.51 68.56 11.91 4.36 67.78 5.92 3.93 68.17 8.92 2 0 21.13 -999 ? N GLU C 402 >LEU~C 90 5.57 66.25 15.32 6.22 64.63 14.14 5.89 65.44 14.73 3 0 21.23 -999 ? CL CL A 401 >GLY~C 91 4.35 70.06 17.66 5.02 69.65 17.43 4.68 69.85 17.55 1 0 24.99 -999 ? CL CL A 401 >ILE.C 92 8.91 68.31 17.94 9.45 67.06 18.18 9.18 67.68 18.06 3 0 19.88 -999 ? CL CL A 401 >ARG~C 93 7.67 74.17 22.03 9.16 75.66 24.28 8.41 74.92 23.16 2 0 26.86 -999 ? CL CL A 401 >ALA~C 94 12.74 73.64 16.90 13.01 74.85 16.00 12.88 74.25 16.45 2 0 24.00 -999 ? CL CL A 401 >HIS~C 95 13.92 75.14 22.73 14.88 75.13 24.59 14.40 75.14 23.66 3 0 24.04 -999 ? CL CL A 401 >ASP.C 96 12.61 70.14 21.75 12.16 71.01 23.67 12.39 70.57 22.71 2 0 21.32 -999 ? CL CL A 401 >VAL^C 97 15.40 69.43 17.84 14.15 69.07 16.07 14.77 69.25 16.95 3 0 18.11 -999 ? CL CL A 401 >GLU^C 98 21.25 68.05 18.09 22.40 67.08 19.66 21.82 67.56 18.88 2 0 14.05 -999 ? CL CL A 401 >ILE^C 99 19.35 68.19 12.57 18.39 68.28 11.63 18.87 68.23 12.10 3 0 16.01 -999 ? OXT GLU C 402 >THR^C 100 23.44 66.41 12.15 25.19 66.37 13.51 24.32 66.39 12.83 2 0 14.60 -999 ? CL CL A 401 >ILE^C 101 24.03 66.42 7.43 23.29 66.71 6.24 23.66 66.56 6.83 3 0 11.46 -999 ? OXT GLU C 402 >LYS^C 102 27.26 63.11 8.35 27.30 61.12 14.31 27.28 62.12 11.33 2 0 10.40 -999 ? CL CL A 401 >GLU^C 103 27.64 64.63 3.87 28.00 66.40 2.71 27.82 65.52 3.29 2 0 11.67 -999 ? OXT GLU C 402 >GLN^C 104 30.59 58.57 5.79 28.51 58.87 6.25 29.55 58.72 6.02 2 0 8.18 -999 ? OXT GLU C 402 >PRO~C 105 34.96 60.15 1.34 32.77 59.79 1.03 33.86 59.97 1.19 3 0 12.07 -999 ? O GLU C 402 >ALA~C 106 30.88 57.56 -2.16 30.69 57.91 -3.61 30.78 57.73 -2.89 2 0 9.03 -999 ? O GLU C 402 >HIS~C 107 36.04 55.84 -1.49 37.26 56.88 -0.14 36.65 56.36 -0.81 3 0 14.24 -999 ? O GLU C 402 >CYH.C 108 33.06 54.47 1.69 35.03 56.02 2.88 34.05 55.25 2.29 2 0 12.99 -999 ? OXT GLU C 402 >TRP^C 109 28.65 56.57 1.62 25.26 55.87 3.54 26.95 56.22 2.58 3 0 -4.92 -999 ? OXT GLU C 402s >GLY^C 110 28.34 49.96 0.03 27.71 50.45 0.37 28.03 50.21 0.20 1 0 8.20 -999 ? CG GLU C 402 >PHE^C 111 24.31 51.41 -1.90 25.03 53.56 -3.56 24.67 52.48 -2.73 3 0 -3.80 -999 ? OE1 GLU C 402s >ARG.C 112 20.18 48.44 -4.73 21.14 50.33 -6.90 20.66 49.39 -5.81 2 0 -4.24 -999 ? OE1 GLU C 402s >GLY.C 113 26.64 44.72 -3.96 26.56 45.52 -3.99 26.60 45.12 -3.97 1 0 9.37 -999 ? OE2 GLU C 402 >MET^C 114 28.47 47.88 -4.98 25.98 49.23 -8.10 27.22 48.55 -6.54 2 0 7.74 -999 ? OE1 GLU C 402 >THR^C 115 30.51 50.69 -3.63 32.59 50.33 -4.10 31.55 50.51 -3.86 2 0 11.92 -999 ? OE1 GLU C 402 >GLY.C 116 28.88 54.10 -3.93 29.54 53.90 -4.28 29.21 54.00 -4.11 1 0 7.76 -999 ? O GLU C 402 >ASP~C 117 32.85 55.72 -6.10 33.82 53.85 -6.19 33.34 54.78 -6.14 2 0 13.09 -999 ? O GLU C 402 >GLU~C 118 30.51 50.37 -7.94 31.89 48.74 -7.65 31.20 49.56 -7.79 2 0 12.42 -999 ? OE1 GLU C 402 >ALA~C 119 26.66 53.17 -8.51 25.85 53.45 -7.23 26.25 53.31 -7.87 2 0 6.37 -999 ? OE1 GLU C 402 >ARG.C 120 28.04 54.00 -14.18 27.68 51.04 -13.31 27.86 52.52 -13.74 2 0 12.18 -999 ? OE1 GLU C 402