REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 14-AUG-07 2QYA COMPND UNCHARACTERIZED CONSERVED PROTEIN; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES; COMPND 5 MUTATION: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: METHANOPYRUS KANDLERI AV19; SOURCE 3 ORGANISM_TAXID: 190192; SOURCE 4 STRAIN: AV19, DSM 6324, JCM 9639, NBRC 100938; SOURCE 5 GENE: MK0968; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_VECTOR: PET; SOURCE 11 EXPRESSION_SYSTEM_PLASMID: MODIFIED PET26 AUTHOR J.B.BONANNO,A.ZHANG,K.T.BAIN,J.ADAMS,S.OZYURT,D.SMITH, AUTHOR 2 S.WASSERMAN,J.M.SAUDER,S.K.BURLEY,S.C.ALMO,NEW YORK SGX AUTHOR 3 RESEARCH CENTER FOR STRUCTURAL GENOMICS (NYSGXRC) >ALA.A 2 -23.80 8.68 89.41 -24.28 8.09 90.68 -24.04 8.38 90.05 2 0 1000.00 -999 ? >ARG.A 3 -21.11 6.10 85.34 -21.76 5.10 82.49 -21.43 5.60 83.91 2 0 1000.00 -999 ? >VAL^A 4 -16.67 8.24 88.69 -15.52 7.16 90.19 -16.10 7.70 89.44 3 0 1000.00 -999 ? >LEU^A 5 -13.26 9.94 85.59 -14.44 11.20 84.25 -13.85 10.57 84.92 3 0 1000.00 -999 ? >LEU^A 6 -11.24 4.63 87.13 -10.03 3.29 88.40 -10.63 3.96 87.76 3 0 1000.00 -999 ? >ASN^A 7 -7.35 8.23 84.82 -5.77 8.71 83.42 -6.56 8.47 84.12 2 0 1000.00 -999 ? >ILE^A 8 -5.18 2.64 85.81 -5.35 1.42 86.58 -5.26 2.03 86.20 3 0 1000.00 -999 ? >HIS^A 9 -0.17 5.93 82.38 0.93 5.76 80.60 0.38 5.85 81.49 3 0 1000.00 -999 ? >GLY^A 10 1.92 2.76 84.99 1.91 3.22 84.29 1.91 2.99 84.64 1 0 1000.00 -999 ? >THR^A 11 5.38 4.20 84.30 4.60 5.94 83.30 4.99 5.07 83.80 2 0 1000.00 -999 ? >GLY.A 12 8.83 3.43 85.76 8.09 3.06 85.88 8.46 3.25 85.82 1 0 1000.00 -999 ? >ASP.A 13 9.28 2.49 90.43 11.25 2.16 89.84 10.27 2.33 90.14 2 0 1000.00 -999 ? >THR^A 14 4.89 3.84 89.69 5.18 5.98 90.17 5.04 4.91 89.93 2 0 1000.00 -999 ? >VAL^A 15 1.20 2.99 89.01 0.22 1.07 88.55 0.71 2.03 88.78 3 0 1000.00 -999 ? >VAL^A 16 -1.11 5.91 89.43 -0.45 8.03 89.35 -0.78 6.97 89.39 3 0 1000.00 -999 ? >LEU^A 17 -5.28 4.09 90.92 -4.67 1.97 90.90 -4.97 3.03 90.91 3 0 1000.00 -999 ? >ALA^A 18 -6.64 8.52 89.69 -6.09 9.63 88.79 -6.36 9.07 89.24 2 0 1000.00 -999 ? >LEU^A 19 -10.84 8.05 91.68 -11.04 5.98 92.20 -10.94 7.01 91.94 3 0 1000.00 -999 ? >CYH^A 20 -12.47 11.88 89.80 -12.23 14.49 88.71 -12.35 13.18 89.26 2 0 1000.00 -999 ? >ASP^A 21 -16.95 13.46 91.10 -17.09 12.48 92.98 -17.02 12.97 92.04 2 0 1000.00 -999 ? >GLU.A 22 -18.45 11.95 84.32 -19.98 10.66 83.67 -19.21 11.31 84.00 2 0 1000.00 -999 ? >ASP~A 23 -20.72 16.15 88.08 -20.39 15.76 90.15 -20.56 15.95 89.11 2 0 1000.00 -999 ? >LEU~A 24 -15.36 17.17 89.55 -15.59 17.59 91.64 -15.47 17.38 90.59 3 0 1000.00 -999 ? >LEU~A 25 -14.34 16.15 84.21 -12.79 15.73 82.70 -13.57 15.94 83.45 3 0 1000.00 -999 ? >GLY.A 26 -13.52 20.75 83.60 -13.72 20.65 84.35 -13.62 20.70 83.98 1 0 1000.00 -999 ? >VAL.A 27 -14.32 22.77 86.74 -15.47 22.60 88.63 -14.90 22.69 87.69 3 0 1000.00 -999 ? >GLU^A 28 -11.08 26.51 86.73 -10.16 28.33 86.13 -10.62 27.42 86.43 2 0 1000.00 -999 ? >LEU^A 29 -11.37 23.58 93.03 -12.67 21.84 92.88 -12.02 22.71 92.96 3 0 1000.00 -999 ? >LYS^A 30 -10.14 27.80 94.46 -9.77 32.08 90.89 -9.96 29.94 92.67 2 0 1000.00 -999 ? >TYR^A 31 -7.30 24.94 98.09 -4.90 23.53 97.97 -6.10 24.24 98.03 3 0 1000.00 -999 ? >LYS.A 32 -6.23 29.50 99.93 -4.68 28.37 106.00 -5.45 28.93 102.96 2 0 1000.00 -999 ? >GLY.A 33 -5.28 31.59 96.87 -5.43 30.81 96.78 -5.36 31.20 96.83 1 0 1000.00 -999 ? >ARG^A 34 -2.50 25.53 95.46 -0.36 25.73 93.22 -1.43 25.63 94.34 2 0 1000.00 -999 ? >THR^A 35 -6.58 27.62 91.39 -6.90 29.29 90.05 -6.74 28.45 90.72 2 0 1000.00 -999 ? >LEU^A 36 -7.31 22.85 91.60 -6.77 20.70 91.28 -7.04 21.77 91.44 3 0 1000.00 -999 ? >HIS^A 37 -6.74 25.16 85.95 -5.89 27.06 86.24 -6.31 26.11 86.10 3 0 1000.00 -999 ? >ILE.A 38 -11.05 19.37 87.56 -10.64 19.06 88.90 -10.84 19.21 88.23 3 0 1000.00 -999 ? >SER.A 39 -8.30 19.46 83.35 -5.84 19.34 83.31 -7.07 19.40 83.33 2 0 1000.00 -999 ? >GLU.A 40 -9.50 15.84 78.42 -11.25 15.34 77.28 -10.38 15.59 77.85 2 0 1000.00 -999 ? >PRO.A 41 -4.81 17.89 80.23 -6.05 16.03 80.28 -5.43 16.96 80.26 3 0 1000.00 -999 ? >PHE.A 42 -3.05 16.38 84.94 -0.35 17.11 84.82 -1.70 16.74 84.88 3 0 1000.00 -999 ? >TYR.A 43 -8.42 15.45 86.99 -7.00 16.57 89.14 -7.71 16.01 88.06 3 0 1000.00 -999 ? >SER.A 44 -10.02 11.91 82.21 -8.14 11.82 80.71 -9.08 11.87 81.46 2 0 1000.00 -999 ? >GLY.A 45 -10.71 8.32 82.95 -11.33 8.67 82.54 -11.02 8.49 82.75 1 0 1000.00 -999 ? >LYS^A 46 -12.98 5.50 82.08 -14.33 -0.64 81.11 -13.65 2.43 81.60 2 0 1000.00 -999 ? >SER^A 47 -16.45 6.52 83.36 -18.60 7.73 83.39 -17.52 7.12 83.38 2 0 1000.00 -999 ? >MET^A 48 -17.81 3.90 85.69 -14.15 1.84 86.49 -15.98 2.87 86.09 2 0 1000.00 -999 ? >GLU~A 49 -22.40 2.03 89.39 -23.69 3.76 89.42 -23.04 2.90 89.41 2 0 1000.00 -999 ? >PRO~A 50 -20.77 4.66 92.35 -19.03 3.53 91.40 -19.90 4.10 91.88 3 0 1000.00 -999 ? >ASP~A 51 -20.28 -1.02 92.90 -21.44 -0.66 94.63 -20.86 -0.84 93.77 2 0 1000.00 -999 ? >ARG~A 52 -17.40 -2.18 85.84 -16.34 -5.06 85.18 -16.87 -3.62 85.51 2 0 1000.00 -999 ? >ALA~A 53 -14.48 1.47 90.38 -14.69 2.97 90.55 -14.58 2.22 90.46 2 0 1000.00 -999 ? >ALA~A 54 -13.93 0.02 93.90 -15.00 -0.09 95.00 -14.47 -0.04 94.45 2 0 1000.00 -999 ? >LYS~A 55 -13.49 -3.45 92.39 -14.31 -7.26 88.31 -13.90 -5.36 90.35 2 0 1000.00 -999 ? >LYS~A 56 -10.90 -2.24 89.83 -12.63 -2.57 84.48 -11.76 -2.40 87.16 2 0 1000.00 -999 ? >ILE~A 57 -9.60 0.93 93.36 -9.41 1.69 93.11 -9.50 1.31 93.23 3 0 1000.00 -999 ? >ARG~A 58 -11.79 -4.85 96.79 -14.71 -3.83 97.09 -13.25 -4.34 96.94 2 0 1000.00 -999 ? >GLU~A 59 -9.64 -6.67 90.85 -10.93 -6.72 89.12 -10.29 -6.70 89.98 2 0 1000.00 -999 ? >ALA~A 60 -4.87 -3.02 90.73 -5.07 -1.63 90.14 -4.97 -2.33 90.43 2 0 1000.00 -999 ? >VAL~A 61 -3.64 -2.72 94.36 -4.12 -1.58 96.20 -3.88 -2.15 95.28 3 0 1000.00 -999 ? >GLN~A 62 -3.97 -8.97 94.34 -4.71 -10.57 95.57 -4.34 -9.77 94.96 2 0 1000.00 -999 ? >GLU~A 63 -1.64 -6.26 88.63 -2.75 -5.82 86.86 -2.19 -6.04 87.74 2 0 1000.00 -999 ? >TYR~A 64 0.74 -2.96 89.91 0.16 -2.99 87.17 0.45 -2.98 88.54 3 0 1000.00 -999 ? >GLU~A 65 0.85 -7.49 96.04 -0.45 -8.73 97.12 0.20 -8.11 96.58 2 0 1000.00 -999 ? >ASP.A 66 5.26 -8.34 94.81 4.38 -9.43 96.42 4.82 -8.88 95.62 2 0 1000.00 -999 ? >GLU.A 67 6.20 -6.78 90.35 4.82 -8.27 89.84 5.51 -7.52 90.09 2 0 1000.00 -999 ? >LYS.A 68 5.38 -1.16 91.93 7.75 -1.11 86.86 6.57 -1.14 89.39 2 0 1000.00 -999 ? >THR^A 69 4.47 1.73 94.14 5.49 3.25 95.28 4.98 2.49 94.71 2 0 1000.00 -999 ? >VAL^A 70 0.72 2.44 93.77 -0.91 0.96 93.49 -0.09 1.70 93.63 3 0 1000.00 -999 ? >ALA^A 71 -0.15 6.14 94.15 0.72 7.24 93.53 0.29 6.69 93.84 2 0 1000.00 -999 ? >ILE^A 72 -4.76 5.98 95.42 -5.53 4.95 95.74 -5.15 5.47 95.58 3 0 1000.00 -999 ? >ASN^A 73 -4.71 11.23 93.01 -2.73 10.57 92.50 -3.72 10.90 92.75 2 0 1000.00 -999 ? >ALA^A 74 -9.15 10.75 94.46 -9.85 9.65 95.25 -9.50 10.20 94.85 2 0 1000.00 -999 ? >LEU^A 75 -10.45 14.98 93.00 -10.59 17.20 93.00 -10.52 16.09 93.00 3 0 1000.00 -999 ? >GLY~A 76 -14.81 14.26 94.85 -14.36 13.81 95.36 -14.58 14.03 95.11 1 0 1000.00 -999 ? >GLU~A 77 -19.69 12.67 98.34 -21.34 13.84 99.00 -20.51 13.26 98.67 2 0 1000.00 -999 ? >LEU~A 78 -18.84 9.77 93.78 -20.35 8.37 93.06 -19.59 9.07 93.42 3 0 1000.00 -999 ? >ALA~A 79 -14.41 9.21 94.28 -13.49 10.18 93.50 -13.95 9.69 93.89 2 0 1000.00 -999 ? >CYH~A 80 -13.35 9.26 97.93 -12.00 11.61 98.12 -12.67 10.43 98.02 2 0 1000.00 -999 ? >SER~A 81 -16.23 6.96 98.87 -18.16 6.77 97.40 -17.19 6.86 98.14 2 0 1000.00 -999 ? >VAL~A 82 -14.79 4.57 96.28 -14.66 4.42 94.07 -14.73 4.49 95.17 3 0 1000.00 -999 ? >VAL~A 83 -11.43 4.62 98.05 -9.67 5.92 97.93 -10.55 5.27 97.99 3 0 1000.00 -999 ? >VAL~A 84 -13.22 3.91 101.40 -14.28 5.19 102.94 -13.75 4.55 102.17 3 0 1000.00 -999 ? >ASP~A 85 -16.55 1.35 98.94 -18.22 0.28 99.60 -17.38 0.81 99.27 2 0 1000.00 -999 ? >ALA~A 86 -12.30 -0.51 98.47 -11.37 0.08 97.40 -11.84 -0.22 97.94 2 0 1000.00 -999 ? >GLY.A 87 -11.02 -0.76 102.10 -10.67 -0.27 101.52 -10.84 -0.51 101.81 1 0 1000.00 -999 ? >LEU.A 88 -7.89 1.95 99.83 -7.19 0.46 98.31 -7.54 1.21 99.07 3 0 1000.00 -999 ? >ALA.A 89 -8.85 4.40 103.61 -8.77 5.71 102.85 -8.81 5.06 103.23 2 0 1000.00 -999 ? >ARG~A 90 -9.73 4.29 110.29 -7.18 5.98 110.87 -8.45 5.13 110.58 2 0 1000.00 -999 ? >GLU~A 91 -16.08 6.48 105.88 -18.17 6.54 106.18 -17.13 6.51 106.03 2 0 1000.00 -999 ? >ASP~A 92 -12.10 9.78 110.27 -10.91 8.16 111.03 -11.50 8.97 110.65 2 0 1000.00 -999 ? >GLU~A 93 -7.47 7.92 107.63 -6.59 6.02 107.20 -7.03 6.97 107.41 2 0 1000.00 -999 ? >ILE~A 94 -11.74 11.34 103.09 -11.43 10.63 101.97 -11.58 10.98 102.53 3 0 1000.00 -999 ? >GLY^A 95 -9.04 15.12 103.23 -9.64 14.80 102.75 -9.34 14.96 102.99 1 0 1000.00 -999 ? >GLU^A 96 -11.09 19.99 102.54 -12.45 21.55 102.13 -11.77 20.77 102.33 2 0 1000.00 -999 ? >LEU.A 97 -8.39 19.56 97.50 -6.24 19.78 97.26 -7.31 19.67 97.38 3 0 1000.00 -999 ? >GLY.A 98 -11.33 23.43 97.77 -11.59 22.78 98.22 -11.46 23.11 97.99 1 0 1000.00 -999 ? >GLY.A 99 -14.34 22.31 99.82 -13.90 21.85 99.31 -14.12 22.08 99.56 1 0 1000.00 -999 ? >VAL.A 100 -14.28 19.08 97.75 -14.62 19.00 95.57 -14.45 19.04 96.66 3 0 1000.00 -999 ? >PRO^A 101 -15.59 15.30 99.57 -13.64 16.28 99.01 -14.61 15.79 99.29 3 0 1000.00 -999 ? >HIS^A 102 -7.59 15.66 97.38 -5.69 15.38 96.54 -6.64 15.52 96.96 3 0 1000.00 -999 ? >VAL^A 103 -7.37 11.81 99.24 -7.68 9.70 99.88 -7.53 10.76 99.56 3 0 1000.00 -999 ? >GLN^A 104 -1.73 11.95 96.94 -1.47 13.64 95.63 -1.60 12.80 96.29 2 0 1000.00 -999 ? >MET^A 105 -2.15 7.67 99.18 -5.39 5.14 99.81 -3.77 6.41 99.50 2 0 1000.00 -999 ? >TYR^A 106 2.46 8.08 98.03 2.32 10.60 96.86 2.39 9.34 97.45 3 0 1000.00 -999 ? >ILE^A 107 -0.09 1.46 98.31 -1.37 0.78 98.59 -0.73 1.12 98.45 3 0 1000.00 -999 ? >LEU.A 108 5.89 1.46 99.35 6.61 3.57 99.25 6.25 2.52 99.30 3 0 1000.00 -999 ? >PRO.A 109 6.91 -1.80 95.83 5.46 -1.95 97.55 6.19 -1.87 96.69 3 0 1000.00 -999 ? >ARG.A 110 2.79 -7.88 100.44 2.19 -10.69 99.44 2.49 -9.28 99.94 2 0 1000.00 -999 ? >GLU.A 111 9.93 -4.80 103.32 11.88 -4.08 103.15 10.91 -4.44 103.23 2 0 1000.00 -999 ? >PRO.A 112 12.34 -7.68 98.57 10.62 -8.57 99.73 11.48 -8.12 99.15 3 0 1000.00 -999 ? >PHE.A 113 7.73 -12.85 101.23 5.20 -12.90 100.03 6.47 -12.87 100.63 3 0 1000.00 -999 ? >LEU.A 114 12.30 -16.93 99.90 14.17 -16.38 98.86 13.23 -16.66 99.38 3 0 1000.00 -999 ? >GLU.A 115 6.43 -18.05 99.41 4.79 -17.92 98.10 5.61 -17.98 98.76 2 0 1000.00 -999 ? >GLY.A 116 9.94 -22.87 100.30 9.41 -22.66 99.76 9.67 -22.76 100.03 1 0 1000.00 -999 ? >ALA.B 2 24.14 6.86 74.28 25.26 7.90 74.16 24.70 7.38 74.22 2 0 1000.00 -999 ? >ARG.B 3 19.88 8.63 71.87 18.67 9.01 69.05 19.27 8.82 70.46 2 0 1000.00 -999 ? >VAL^B 4 18.04 7.42 77.54 17.72 8.81 79.19 17.88 8.11 78.36 3 0 1000.00 -999 ? >LEU^B 5 13.61 5.56 77.27 13.91 4.05 75.74 13.76 4.81 76.50 3 0 1000.00 -999 ? >LEU^B 6 12.55 11.21 78.67 12.17 12.80 80.14 12.36 12.01 79.40 3 0 1000.00 -999 ? >ASN^B 7 8.19 7.70 80.06 6.15 7.17 79.62 7.17 7.44 79.84 2 0 1000.00 -999 ? >ILE^B 8 6.86 13.45 80.87 7.52 14.75 81.17 7.19 14.10 81.02 3 0 1000.00 -999 ? >HIS^B 9 1.09 9.60 81.40 -0.79 9.40 80.48 0.15 9.50 80.94 3 0 1000.00 -999 ? >GLY^B 10 0.41 13.31 84.15 0.16 12.60 83.70 0.29 12.96 83.92 1 0 1000.00 -999 ? >THR^B 11 -2.36 11.31 85.87 -2.26 9.14 85.54 -2.31 10.22 85.70 2 0 1000.00 -999 ? >GLY.B 12 -4.67 13.23 88.31 -3.93 13.46 88.05 -4.30 13.34 88.18 1 0 1000.00 -999 ? >ASP.B 13 -2.54 14.39 92.44 -4.00 15.18 93.59 -3.27 14.79 93.02 2 0 1000.00 -999 ? >THR^B 14 0.63 13.29 89.93 0.95 11.59 91.28 0.79 12.44 90.60 2 0 1000.00 -999 ? >VAL^B 15 3.31 13.63 87.22 3.64 15.47 86.04 3.48 14.55 86.63 3 0 1000.00 -999 ? >VAL^B 16 5.74 10.75 86.71 5.27 8.61 87.25 5.51 9.68 86.98 3 0 1000.00 -999 ? >LEU^B 17 9.90 12.72 85.36 9.20 14.79 85.43 9.55 13.75 85.39 3 0 1000.00 -999 ? >ALA^B 18 10.55 8.08 84.14 9.57 6.92 84.00 10.06 7.50 84.07 2 0 1000.00 -999 ? >LEU^B 19 15.06 8.43 82.94 15.33 10.47 82.56 15.19 9.45 82.75 3 0 1000.00 -999 ? >CYH^B 20 15.55 4.20 81.46 15.05 1.51 81.18 15.30 2.86 81.32 2 0 1000.00 -999 ? >ASP^B 21 20.03 2.89 80.31 21.32 4.13 81.46 20.68 3.51 80.88 2 0 1000.00 -999 ? >GLU.B 22 17.40 2.99 73.60 18.12 4.01 71.85 17.76 3.50 72.72 2 0 1000.00 -999 ? >ASP~B 23 21.41 -0.57 76.11 22.20 0.19 74.29 21.80 -0.19 75.20 2 0 1000.00 -999 ? >LEU~B 24 18.09 -1.05 80.68 19.50 -1.16 82.28 18.79 -1.11 81.48 3 0 1000.00 -999 ? >LEU~B 25 14.12 -0.99 76.76 11.93 -0.65 76.58 13.03 -0.82 76.67 3 0 1000.00 -999 ? >GLY.B 26 13.61 -5.62 77.47 14.07 -5.41 78.11 13.84 -5.52 77.79 1 0 1000.00 -999 ? >VAL.B 27 16.37 -7.04 79.71 18.52 -6.51 79.94 17.44 -6.78 79.82 3 0 1000.00 -999 ? >GLU^B 28 14.14 -10.82 81.74 12.74 -12.31 82.33 13.44 -11.57 82.04 2 0 1000.00 -999 ? >LEU^B 29 17.70 -6.57 86.29 18.70 -4.89 85.33 18.20 -5.73 85.81 3 0 1000.00 -999 ? >LYS^B 30 18.38 -10.14 89.00 15.31 -14.81 88.35 16.84 -12.48 88.67 2 0 1000.00 -999 ? >TYR^B 31 22.35 -7.29 92.30 24.70 -6.47 93.60 23.53 -6.88 92.95 3 0 1000.00 -999 ? >LYS.B 32 20.00 -9.59 95.78 24.30 -5.44 97.87 22.15 -7.51 96.82 2 0 1000.00 -999 ? >GLY.B 33 16.63 -11.39 95.59 16.81 -10.77 95.13 16.72 -11.08 95.36 1 0 1000.00 -999 ? >ARG^B 34 14.96 -5.42 94.84 13.58 -4.60 97.47 14.27 -5.01 96.15 2 0 1000.00 -999 ? >THR^B 35 13.78 -10.01 89.73 13.15 -12.05 89.35 13.46 -11.03 89.54 2 0 1000.00 -999 ? >LEU^B 36 13.66 -5.87 87.79 13.12 -3.76 87.76 13.39 -4.81 87.77 3 0 1000.00 -999 ? >HIS^B 37 10.31 -9.37 84.06 9.99 -11.02 85.32 10.15 -10.20 84.69 3 0 1000.00 -999 ? >ILE.B 38 13.81 -3.50 81.38 14.19 -2.72 82.48 14.00 -3.11 81.93 3 0 1000.00 -999 ? >SER~B 39 8.96 -3.92 80.06 6.92 -3.40 81.36 7.94 -3.66 80.71 2 0 1000.00 -999 ? >GLU~B 40 8.37 -2.98 75.10 8.48 -2.38 73.08 8.43 -2.68 74.09 2 0 1000.00 -999 ? >PRO~B 41 3.83 -2.76 78.86 5.14 -0.96 78.73 4.49 -1.86 78.80 3 0 1000.00 -999 ? >PHE~B 42 5.59 -0.47 84.11 3.21 -0.96 85.52 4.40 -0.72 84.81 3 0 1000.00 -999 ? >TYR~B 43 11.15 0.18 82.21 11.04 -0.60 84.89 11.10 -0.21 83.55 3 0 1000.00 -999 ? >SER~B 44 9.32 3.03 77.03 8.28 1.26 75.80 8.80 2.14 76.41 2 0 1000.00 -999 ? >GLY.B 45 9.74 6.68 76.18 10.15 6.21 75.58 9.94 6.45 75.88 1 0 1000.00 -999 ? >LYS^B 46 11.35 9.16 73.85 11.89 14.94 71.46 11.62 12.05 72.65 2 0 1000.00 -999 ? >SER^B 47 14.99 8.26 73.05 16.69 6.89 71.90 15.84 7.57 72.47 2 0 1000.00 -999 ? >MET^B 48 17.12 11.30 73.70 14.36 13.53 75.93 15.74 12.41 74.81 2 0 1000.00 -999 ? >GLU~B 49 22.21 12.73 72.54 21.53 13.50 70.71 21.87 13.12 71.62 2 0 1000.00 -999 ? >PRO~B 50 23.28 11.23 77.74 21.49 12.60 77.51 22.38 11.92 77.62 3 0 1000.00 -999 ? >ASP~B 51 22.91 17.46 77.01 25.03 17.22 77.40 23.97 17.34 77.21 2 0 1000.00 -999 ? >ARG~B 52 16.75 16.86 72.69 18.35 17.63 70.14 17.55 17.25 71.42 2 0 1000.00 -999 ? >ALA~B 53 16.85 14.65 78.78 17.06 13.16 79.07 16.95 13.91 78.92 2 0 1000.00 -999 ? >ALA~B 54 18.26 16.68 81.69 19.76 16.84 82.05 19.01 16.76 81.87 2 0 1000.00 -999 ? >LYS~B 55 16.92 19.90 80.10 21.55 19.96 79.56 19.24 19.93 79.83 2 0 1000.00 -999 ? >LYS~B 56 13.44 18.47 79.65 13.41 17.34 73.54 13.43 17.90 76.60 2 0 1000.00 -999 ? >ILE~B 57 14.39 15.84 83.64 13.67 14.80 84.43 14.03 15.32 84.04 3 0 1000.00 -999 ? >ARG~B 58 17.90 22.02 84.88 19.22 22.01 82.07 18.56 22.02 83.48 2 0 1000.00 -999 ? >GLU~B 59 12.86 22.81 80.57 12.98 22.91 78.46 12.92 22.86 79.52 2 0 1000.00 -999 ? >ALA~B 60 8.98 19.47 83.76 8.97 17.97 83.49 8.97 18.72 83.63 2 0 1000.00 -999 ? >VAL~B 61 9.83 19.94 87.46 11.32 19.09 88.85 10.58 19.51 88.15 3 0 1000.00 -999 ? >GLN~B 62 12.10 24.79 87.09 12.13 25.43 89.16 12.11 25.11 88.13 2 0 1000.00 -999 ? >GLU~B 63 4.99 23.50 83.32 4.32 22.20 81.79 4.66 22.85 82.56 2 0 1000.00 -999 ? >TYR~B 64 4.18 19.47 86.00 3.07 19.14 83.49 3.62 19.30 84.75 3 0 1000.00 -999 ? >GLU~B 65 8.28 22.82 91.58 10.41 22.90 91.77 9.34 22.86 91.67 2 0 1000.00 -999 ? >ASP.B 66 3.86 25.21 92.35 5.24 26.21 93.67 4.55 25.71 93.01 2 0 1000.00 -999 ? >GLU.B 67 -1.34 23.25 89.81 -3.09 22.02 89.57 -2.21 22.64 89.69 2 0 1000.00 -999 ? >LYS.B 68 1.35 18.37 91.09 -3.20 17.93 87.89 -0.93 18.15 89.49 2 0 1000.00 -999 ? >THR^B 69 3.18 15.64 92.97 2.72 14.07 94.38 2.95 14.86 93.68 2 0 1000.00 -999 ? >VAL^B 70 6.29 14.87 90.93 7.38 16.39 89.75 6.84 15.63 90.34 3 0 1000.00 -999 ? >ALA^B 71 7.66 11.32 90.97 6.75 10.09 91.00 7.20 10.70 90.99 2 0 1000.00 -999 ? >ILE^B 72 12.27 11.74 89.60 12.56 12.65 89.78 12.42 12.20 89.69 3 0 1000.00 -999 ? >ASN^B 73 10.97 6.18 88.24 9.28 6.32 89.55 10.12 6.25 88.90 2 0 1000.00 -999 ? >ALA^B 74 15.37 6.44 86.94 16.31 7.64 87.11 15.84 7.04 87.03 2 0 1000.00 -999 ? >LEU^B 75 15.87 2.01 85.63 16.00 -0.10 86.33 15.93 0.96 85.98 3 0 1000.00 -999 ? >GLY~B 76 20.38 2.81 84.48 20.30 3.36 85.12 20.34 3.09 84.80 1 0 1000.00 -999 ? >GLU~B 77 26.34 4.64 84.60 28.15 3.55 84.25 27.24 4.10 84.43 2 0 1000.00 -999 ? >LEU~B 78 22.92 6.64 80.56 23.79 7.67 78.93 23.35 7.16 79.74 3 0 1000.00 -999 ? >ALA~B 79 19.49 7.67 83.40 18.35 6.67 83.53 18.92 7.17 83.46 2 0 1000.00 -999 ? >CYH~B 80 20.81 8.28 86.89 19.88 6.16 88.25 20.35 7.22 87.57 2 0 1000.00 -999 ? >SER~B 81 23.51 10.72 85.64 24.48 9.50 83.76 24.00 10.11 84.70 2 0 1000.00 -999 ? >VAL~B 82 20.72 12.66 83.96 19.40 12.42 82.19 20.06 12.54 83.07 3 0 1000.00 -999 ? >VAL~B 83 18.87 13.05 87.25 17.43 11.84 88.40 18.15 12.44 87.83 3 0 1000.00 -999 ? >VAL~B 84 22.19 14.18 88.81 23.98 13.23 89.67 23.09 13.70 89.24 3 0 1000.00 -999 ? >ASP~B 85 23.30 16.25 84.50 25.20 15.30 84.43 24.25 15.78 84.46 2 0 1000.00 -999 ? >ALA~B 86 19.32 17.99 86.29 18.01 17.21 86.04 18.67 17.60 86.17 2 0 1000.00 -999 ? >GLY.B 87 20.28 18.82 89.89 19.71 18.26 89.70 19.99 18.54 89.80 1 0 1000.00 -999 ? >LEU.B 88 16.66 15.79 90.31 15.30 16.88 88.99 15.98 16.34 89.65 3 0 1000.00 -999 ? >ALA.B 89 19.81 14.15 93.24 19.49 12.70 92.90 19.65 13.43 93.07 2 0 1000.00 -999 ? >ARG.B 90 24.01 15.78 97.64 23.03 13.94 99.90 23.52 14.86 98.77 2 0 1000.00 -999 ? >GLU.B 91 27.06 11.76 90.96 28.98 12.13 90.07 28.02 11.94 90.52 2 0 1000.00 -999 ? >ASP.B 92 26.57 10.07 97.70 25.66 11.79 98.60 26.11 10.93 98.15 2 0 1000.00 -999 ? >GLU.B 93 20.75 11.50 96.30 20.08 13.31 97.17 20.41 12.40 96.74 2 0 1000.00 -999 ? >ILE.B 94 22.62 7.14 92.50 21.86 7.86 91.54 22.24 7.50 92.02 3 0 1000.00 -999 ? >GLY^B 95 20.72 3.53 94.78 20.86 3.73 93.97 20.79 3.63 94.37 1 0 1000.00 -999 ? >GLU^B 96 21.74 -1.72 94.17 21.03 -3.54 93.31 21.39 -2.63 93.74 2 0 1000.00 -999 ? >LEU^B 97 16.84 -1.51 91.21 14.82 -2.02 91.85 15.83 -1.77 91.53 3 0 1000.00 -999 ? >GLY.B 98 19.03 -5.43 89.75 19.53 -4.91 90.08 19.28 -5.17 89.91 1 0 1000.00 -999 ? >GLY.B 99 22.73 -4.52 90.03 22.14 -4.03 89.69 22.44 -4.28 89.86 1 0 1000.00 -999 ? >VAL^B 100 22.01 -1.37 88.05 20.95 -1.43 86.13 21.48 -1.40 87.09 3 0 1000.00 -999 ? >PRO^B 101 23.83 2.66 88.03 22.04 1.64 88.97 22.94 2.15 88.50 3 0 1000.00 -999 ? >HIS^B 102 16.08 2.28 90.93 14.04 2.55 91.34 15.06 2.41 91.13 3 0 1000.00 -999 ? >VAL^B 103 16.66 6.37 91.77 17.21 8.50 91.72 16.94 7.44 91.74 3 0 1000.00 -999 ? >GLN^B 104 11.01 5.43 93.69 10.18 3.43 93.71 10.59 4.43 93.70 2 0 1000.00 -999 ? >MET^B 105 12.20 10.23 94.33 15.18 12.70 93.04 13.69 11.46 93.68 2 0 1000.00 -999 ? >TYR^B 106 7.75 10.51 95.69 7.13 7.93 94.91 7.44 9.22 95.30 3 0 1000.00 -999 ? >ILE^B 107 9.11 17.09 93.96 10.08 18.07 93.44 9.59 17.58 93.70 3 0 1000.00 -999 ? >LEU.B 108 5.50 15.53 98.60 5.19 13.38 98.67 5.34 14.46 98.63 3 0 1000.00 -999 ? >PRO.B 109 1.73 18.26 96.75 3.78 18.89 97.37 2.76 18.58 97.06 3 0 1000.00 -999 ? >ARG.B 110 6.08 22.35 101.64 8.16 20.64 103.06 7.12 21.50 102.35 2 0 1000.00 -999 ? >GLU.B 111 -1.47 23.49 103.82 -1.84 21.49 104.50 -1.65 22.49 104.16 2 0 1000.00 -999 ? >PRO.B 112 -2.83 26.16 99.44 -0.67 26.12 100.17 -1.75 26.14 99.80 3 0 1000.00 -999 ? >PHE.B 113 2.34 31.65 102.13 3.14 33.66 103.86 2.74 32.66 102.99 3 0 1000.00 -999 ? >LEU.B 114 -3.75 32.59 101.78 -5.63 33.69 101.60 -4.69 33.14 101.69 3 0 1000.00 -999 ? >GLU.B 115 -1.22 36.56 103.74 -2.06 34.95 104.88 -1.64 35.76 104.31 2 0 1000.00 -999 ? >GLY.B 116 2.13 34.02 99.07 1.57 34.46 98.72 1.85 34.24 98.89 1 0 1000.00 -999 ? >ALA.C 2 20.27 6.01 61.35 21.55 5.78 62.14 20.91 5.89 61.75 2 0 1000.00 -999 ? >ARG.C 3 17.80 4.29 66.16 18.72 4.01 69.10 18.26 4.15 67.63 2 0 1000.00 -999 ? >VAL^C 4 13.31 5.76 62.50 12.53 5.15 60.50 12.92 5.46 61.50 3 0 1000.00 -999 ? >LEU^C 5 9.97 8.01 65.19 11.20 9.41 66.28 10.58 8.71 65.73 3 0 1000.00 -999 ? >LEU^C 6 8.10 2.47 64.58 6.73 0.94 63.83 7.41 1.70 64.21 3 0 1000.00 -999 ? >ASN^C 7 3.94 6.17 66.31 2.45 6.61 67.75 3.20 6.39 67.03 2 0 1000.00 -999 ? >ILE^C 8 2.16 0.52 66.46 2.35 -0.81 65.91 2.25 -0.15 66.19 3 0 1000.00 -999 ? >HIS^C 9 -2.58 4.51 69.30 -3.44 4.67 71.21 -3.01 4.59 70.26 3 0 1000.00 -999 ? >GLY^C 10 -5.10 1.12 67.53 -4.98 1.77 68.00 -5.04 1.45 67.76 1 0 1000.00 -999 ? >THR^C 11 -8.39 3.13 67.68 -8.14 5.34 67.81 -8.26 4.24 67.74 2 0 1000.00 -999 ? >GLY.C 12 -11.71 1.30 67.06 -10.94 1.07 66.88 -11.32 1.19 66.97 1 0 1000.00 -999 ? >ASP.C 13 -12.35 -0.08 62.49 -14.28 -0.59 62.75 -13.31 -0.33 62.62 2 0 1000.00 -999 ? >THR^C 14 -8.16 0.99 62.67 -8.46 2.73 61.38 -8.31 1.86 62.03 2 0 1000.00 -999 ? >VAL^C 15 -4.43 0.49 63.40 -3.41 -1.31 64.11 -3.92 -0.41 63.75 3 0 1000.00 -999 ? >VAL^C 16 -2.10 3.28 62.31 -2.66 5.37 61.96 -2.38 4.32 62.14 3 0 1000.00 -999 ? >LEU^C 17 1.97 1.12 61.05 1.36 -0.89 61.59 1.67 0.12 61.32 3 0 1000.00 -999 ? >ALA^C 18 3.43 5.72 61.45 2.80 6.94 62.09 3.11 6.33 61.77 2 0 1000.00 -999 ? >LEU^C 19 7.65 5.13 59.72 7.96 3.08 59.51 7.81 4.10 59.62 3 0 1000.00 -999 ? >CYH^C 20 9.29 9.16 60.56 9.16 11.86 61.17 9.23 10.51 60.86 2 0 1000.00 -999 ? >ASP^C 21 13.77 10.33 59.00 14.06 9.06 57.32 13.91 9.70 58.16 2 0 1000.00 -999 ? >GLU.C 22 15.34 10.34 66.02 16.65 9.11 67.16 16.00 9.72 66.59 2 0 1000.00 -999 ? >ASP~C 23 17.41 13.28 61.15 16.71 12.65 59.21 17.06 12.96 60.18 2 0 1000.00 -999 ? >LEU~C 24 12.14 14.40 59.77 12.78 14.20 57.61 12.46 14.30 58.69 3 0 1000.00 -999 ? >LEU~C 25 11.16 14.63 65.25 9.49 14.25 66.67 10.32 14.44 65.96 3 0 1000.00 -999 ? >GLY.C 26 10.14 19.19 64.98 10.22 18.96 64.21 10.18 19.08 64.59 1 0 1000.00 -999 ? >VAL.C 27 11.17 20.48 61.54 12.76 19.99 60.12 11.96 20.24 60.83 3 0 1000.00 -999 ? >GLU^C 28 9.56 24.90 61.31 10.06 26.95 61.82 9.81 25.92 61.57 2 0 1000.00 -999 ? >LEU^C 29 8.63 20.31 55.58 10.24 18.81 55.41 9.43 19.56 55.49 3 0 1000.00 -999 ? >LYS^C 30 7.85 24.02 52.87 10.74 26.35 56.37 9.29 25.18 54.62 2 0 1000.00 -999 ? >TYR^C 31 8.77 20.91 48.03 9.91 19.85 45.70 9.34 20.38 46.87 3 0 1000.00 -999 ? >LYS.C 32 5.22 23.67 46.35 7.11 19.40 42.02 6.17 21.54 44.19 2 0 1000.00 -999 ? >GLY.C 33 2.85 25.79 48.46 3.11 25.17 48.79 2.98 25.48 48.63 1 0 1000.00 -999 ? >ARG^C 34 1.34 21.09 49.14 -0.87 18.99 48.64 0.24 20.04 48.89 2 0 1000.00 -999 ? >THR^C 35 3.71 24.13 55.01 3.90 26.12 55.84 3.80 25.12 55.42 2 0 1000.00 -999 ? >LEU^C 36 4.49 19.56 56.18 3.60 17.57 56.31 4.04 18.56 56.24 3 0 1000.00 -999 ? >HIS^C 37 3.24 22.85 60.98 2.54 24.72 60.31 2.89 23.78 60.65 3 0 1000.00 -999 ? >ILE.C 38 8.07 17.28 61.39 7.95 16.18 60.32 8.01 16.73 60.85 3 0 1000.00 -999 ? >SER~C 39 4.95 18.06 65.29 2.56 17.52 65.20 3.75 17.79 65.24 2 0 1000.00 -999 ? >GLU~C 40 6.64 15.89 70.13 8.48 15.79 71.13 7.56 15.84 70.63 2 0 1000.00 -999 ? >PRO~C 41 1.53 16.87 68.99 2.64 14.96 68.72 2.09 15.91 68.86 3 0 1000.00 -999 ? >PHE~C 42 -0.19 14.47 64.19 -2.88 15.20 64.36 -1.53 14.83 64.28 3 0 1000.00 -999 ? >TYR~C 43 5.27 13.74 62.44 3.69 14.74 60.35 4.48 14.24 61.40 3 0 1000.00 -999 ? >SER~C 44 6.55 10.92 67.95 4.56 10.86 69.40 5.55 10.89 68.67 2 0 1000.00 -999 ? >GLY.C 45 7.46 7.22 68.13 7.98 7.65 68.63 7.72 7.44 68.38 1 0 1000.00 -999 ? >LYS^C 46 9.84 4.60 69.48 11.19 -1.20 71.41 10.51 1.70 70.45 2 0 1000.00 -999 ? >SER^C 47 13.33 5.10 68.02 15.52 6.08 67.76 14.42 5.59 67.89 2 0 1000.00 -999 ? >MET^C 48 14.65 1.99 66.25 10.92 -0.02 66.10 12.78 0.99 66.18 2 0 1000.00 -999 ? >GLU~C 49 19.11 0.08 65.04 20.06 -1.47 66.22 19.58 -0.70 65.63 2 0 1000.00 -999 ? >PRO~C 50 17.04 1.86 59.44 15.76 0.53 60.72 16.40 1.20 60.08 3 0 1000.00 -999 ? >ASP~C 51 17.11 -3.93 60.49 17.35 -5.74 59.54 17.23 -4.84 60.02 2 0 1000.00 -999 ? >ARG~C 52 14.34 -3.60 67.38 16.83 -1.79 67.18 15.59 -2.69 67.28 2 0 1000.00 -999 ? >ALA~C 53 11.18 -1.28 62.30 11.46 0.16 61.85 11.32 -0.56 62.08 2 0 1000.00 -999 ? >ALA~C 54 10.57 -3.31 59.10 11.60 -3.65 58.03 11.08 -3.48 58.57 2 0 1000.00 -999 ? >LYS~C 55 10.05 -6.48 61.15 10.99 -10.68 65.50 10.52 -8.58 63.32 2 0 1000.00 -999 ? >LYS~C 56 7.65 -4.81 63.64 9.35 -6.92 68.12 8.50 -5.86 65.88 2 0 1000.00 -999 ? >ILE~C 57 6.35 -2.37 59.61 5.33 -1.39 59.50 5.84 -1.88 59.56 3 0 1000.00 -999 ? >ARG~C 58 8.24 -8.66 56.84 11.11 -7.50 56.61 9.68 -8.08 56.72 2 0 1000.00 -999 ? >GLU~C 59 6.17 -9.61 63.35 7.44 -9.72 65.03 6.81 -9.66 64.19 2 0 1000.00 -999 ? >ALA~C 60 1.61 -5.76 62.94 1.84 -4.28 63.18 1.72 -5.02 63.06 2 0 1000.00 -999 ? >VAL~C 61 0.20 -6.13 59.42 0.72 -5.33 57.43 0.46 -5.73 58.42 3 0 1000.00 -999 ? >GLN~C 62 2.72 -10.55 59.60 3.09 -10.73 57.50 2.90 -10.64 58.55 2 0 1000.00 -999 ? >GLU~C 63 -0.68 -8.25 64.81 -0.80 -8.09 66.89 -0.74 -8.17 65.85 2 0 1000.00 -999 ? >TYR~C 64 -3.38 -5.29 64.16 -2.53 -4.93 66.80 -2.95 -5.11 65.48 3 0 1000.00 -999 ? >GLU~C 65 -4.29 -7.87 56.29 -2.67 -8.42 55.05 -3.48 -8.15 55.67 2 0 1000.00 -999 ? >ASP.C 66 -7.46 -11.30 60.74 -6.73 -12.98 59.63 -7.10 -12.14 60.19 2 0 1000.00 -999 ? >GLU.C 67 -10.20 -9.21 64.37 -10.73 -8.97 66.44 -10.46 -9.09 65.40 2 0 1000.00 -999 ? >LYS.C 68 -8.61 -4.17 61.35 -10.22 -3.52 66.79 -9.42 -3.85 64.07 2 0 1000.00 -999 ? >THR^C 69 -7.93 -1.50 58.72 -9.19 0.01 57.76 -8.56 -0.75 58.24 2 0 1000.00 -999 ? >VAL^C 70 -4.20 -0.75 58.66 -2.63 -2.26 59.14 -3.41 -1.50 58.90 3 0 1000.00 -999 ? >ALA^C 71 -3.06 2.74 57.66 -3.72 4.00 58.20 -3.39 3.37 57.93 2 0 1000.00 -999 ? >ILE^C 72 1.41 2.05 55.86 2.01 0.86 56.44 1.71 1.46 56.15 3 0 1000.00 -999 ? >ASN^C 73 1.42 7.50 57.88 -0.73 7.56 57.62 0.35 7.53 57.75 2 0 1000.00 -999 ? >ALA^C 74 5.81 7.04 56.32 6.41 5.90 55.57 6.11 6.47 55.95 2 0 1000.00 -999 ? >LEU^C 75 7.19 11.36 57.03 6.98 13.42 56.40 7.09 12.39 56.72 3 0 1000.00 -999 ? >GLY~C 76 11.42 10.38 55.17 10.99 9.78 54.80 11.20 10.08 54.98 1 0 1000.00 -999 ? >GLU~C 77 15.96 8.35 51.47 17.97 8.94 51.01 16.97 8.65 51.24 2 0 1000.00 -999 ? >LEU~C 78 15.57 6.28 57.02 16.91 4.89 57.85 16.24 5.59 57.44 3 0 1000.00 -999 ? >ALA~C 79 11.07 5.63 56.89 10.19 6.78 57.39 10.63 6.21 57.14 2 0 1000.00 -999 ? >CYH~C 80 9.99 4.97 53.26 8.74 7.29 52.57 9.36 6.13 52.92 2 0 1000.00 -999 ? >SER~C 81 12.82 2.49 52.79 14.77 3.05 54.19 13.80 2.77 53.49 2 0 1000.00 -999 ? >VAL~C 82 11.44 0.63 55.87 11.51 0.88 58.09 11.48 0.76 56.98 3 0 1000.00 -999 ? >VAL~C 83 8.05 0.34 54.09 6.31 1.71 53.85 7.18 1.03 53.97 3 0 1000.00 -999 ? >VAL~C 84 9.70 -1.06 50.92 10.52 -0.25 49.03 10.11 -0.65 49.98 3 0 1000.00 -999 ? >ASP~C 85 12.91 -3.15 53.95 14.57 -2.11 53.12 13.74 -2.63 53.54 2 0 1000.00 -999 ? >ALA~C 86 8.67 -4.69 54.67 7.82 -3.83 55.62 8.24 -4.26 55.14 2 0 1000.00 -999 ? >GLY.C 87 7.30 -5.57 51.20 6.94 -5.07 51.75 7.12 -5.32 51.47 1 0 1000.00 -999 ? >LEU.C 88 3.97 -2.70 52.93 3.39 -3.69 54.79 3.68 -3.19 53.86 3 0 1000.00 -999 ? >ALA.C 89 5.16 -0.88 48.79 5.20 0.58 49.24 5.18 -0.15 49.01 2 0 1000.00 -999 ? >ARG~C 90 5.23 -1.91 42.75 7.33 -2.59 40.59 6.28 -2.25 41.67 2 0 1000.00 -999 ? >GLU~C 91 12.66 1.46 45.89 14.31 0.23 45.28 13.48 0.85 45.58 2 0 1000.00 -999 ? >ASP~C 92 7.84 2.85 41.14 6.58 1.16 41.22 7.21 2.00 41.18 2 0 1000.00 -999 ? >GLU~C 93 3.76 1.40 44.91 2.75 0.02 46.22 3.25 0.71 45.56 2 0 1000.00 -999 ? >ILE~C 94 8.46 6.03 47.49 8.32 5.42 48.66 8.39 5.73 48.08 3 0 1000.00 -999 ? >GLY^C 95 5.78 9.75 46.76 6.33 9.61 47.33 6.05 9.68 47.05 1 0 1000.00 -999 ? >GLU^C 96 8.13 15.23 47.31 7.11 17.08 47.63 7.62 16.15 47.47 2 0 1000.00 -999 ? >LEU^C 97 4.71 14.95 51.84 2.90 15.72 52.80 3.80 15.33 52.32 3 0 1000.00 -999 ? >GLY.C 98 7.33 18.88 51.64 7.63 18.30 51.23 7.48 18.59 51.43 1 0 1000.00 -999 ? >GLY.C 99 10.55 17.90 49.81 10.16 17.33 50.23 10.35 17.62 50.02 1 0 1000.00 -999 ? >VAL^C 100 10.87 14.55 51.55 11.37 14.66 53.71 11.12 14.60 52.63 3 0 1000.00 -999 ? >PRO^C 101 12.24 10.48 50.39 10.31 11.56 50.76 11.27 11.02 50.58 3 0 1000.00 -999 ? >HIS^C 102 4.31 11.29 52.45 2.42 11.28 53.35 3.37 11.29 52.90 3 0 1000.00 -999 ? >VAL^C 103 4.13 7.01 51.79 4.79 4.92 51.65 4.46 5.96 51.72 3 0 1000.00 -999 ? >GLN^C 104 -1.60 8.44 53.32 -2.20 10.47 53.69 -1.90 9.45 53.50 2 0 1000.00 -999 ? >MET^C 105 -1.36 3.68 52.24 1.71 0.91 51.66 0.18 2.30 51.95 2 0 1000.00 -999 ? >TYR^C 106 -5.50 3.63 53.83 -5.50 6.26 54.63 -5.50 4.94 54.23 3 0 1000.00 -999 ? >ILE^C 107 -3.96 -3.13 54.56 -2.89 -4.01 54.52 -3.42 -3.57 54.54 3 0 1000.00 -999 ? >LEU.C 108 -9.54 -1.38 52.77 -9.21 0.85 52.65 -9.38 -0.26 52.71 3 0 1000.00 -999 ? >PRO.C 109 -11.63 -3.62 56.63 -10.24 -4.54 55.14 -10.93 -4.08 55.89 3 0 1000.00 -999 ? >ARG.C 110 -10.75 -7.26 50.05 -10.46 -6.88 46.99 -10.60 -7.07 48.52 2 0 1000.00 -999 ? >GLU.C 111 -17.70 -8.25 53.56 -19.03 -7.41 52.18 -18.36 -7.83 52.87 2 0 1000.00 -999 ? >PRO.C 112 -16.59 -11.99 57.11 -15.10 -12.03 55.43 -15.85 -12.01 56.27 3 0 1000.00 -999 ? >PHE.C 113 -13.60 -17.39 51.85 -13.87 -19.36 49.88 -13.74 -18.38 50.87 3 0 1000.00 -999 ? >LEU.C 114 -18.45 -18.45 55.52 -19.81 -19.33 56.98 -19.13 -18.89 56.25 3 0 1000.00 -999 ? >GLU.C 115 -17.26 -22.51 52.65 -18.66 -21.01 51.98 -17.96 -21.76 52.31 2 0 1000.00 -999 ? >GLY.C 116 -11.95 -19.80 54.77 -12.31 -20.38 55.21 -12.13 -20.09 54.99 1 0 1000.00 -999 ? >ALA.D 2 -27.36 6.62 77.11 -28.02 7.57 78.08 -27.69 7.09 77.60 2 0 1000.00 -999 ? >ARG.D 3 -23.04 9.02 79.03 -21.81 9.85 81.75 -22.43 9.44 80.39 2 0 1000.00 -999 ? >VAL^D 4 -21.21 6.72 73.65 -22.11 7.78 71.98 -21.66 7.25 72.81 3 0 1000.00 -999 ? >LEU^D 5 -16.80 5.04 74.34 -17.17 3.93 76.19 -16.99 4.48 75.26 3 0 1000.00 -999 ? >LEU^D 6 -15.84 10.23 71.78 -15.52 11.50 70.00 -15.68 10.86 70.89 3 0 1000.00 -999 ? >ASN^D 7 -11.42 6.36 71.38 -9.37 5.83 71.79 -10.40 6.09 71.58 2 0 1000.00 -999 ? >ILE^D 8 -10.12 11.91 69.22 -10.67 13.09 68.78 -10.40 12.50 69.00 3 0 1000.00 -999 ? >HIS^D 9 -4.22 8.27 68.98 -2.19 8.29 69.49 -3.20 8.28 69.24 3 0 1000.00 -999 ? >GLY^D 10 -3.77 11.43 65.74 -3.44 10.92 66.31 -3.61 11.17 66.03 1 0 1000.00 -999 ? >THR^D 11 -0.83 9.43 64.37 -0.88 7.38 65.23 -0.86 8.40 64.80 2 0 1000.00 -999 ? >GLY.D 12 1.22 10.61 61.29 0.55 10.95 61.56 0.89 10.78 61.43 1 0 1000.00 -999 ? >ASP.D 13 -0.85 11.45 56.97 1.17 11.61 56.25 0.16 11.53 56.61 2 0 1000.00 -999 ? >THR^D 14 -4.13 10.32 60.17 -4.46 8.26 59.54 -4.29 9.29 59.85 2 0 1000.00 -999 ? >VAL^D 15 -6.68 11.29 62.80 -7.11 13.27 63.69 -6.90 12.28 63.24 3 0 1000.00 -999 ? >VAL^D 16 -8.97 8.45 63.92 -8.50 6.30 63.63 -8.74 7.37 63.77 3 0 1000.00 -999 ? >LEU^D 17 -13.19 10.40 65.01 -12.49 12.40 64.32 -12.84 11.40 64.66 3 0 1000.00 -999 ? >ALA^D 18 -13.80 6.11 67.00 -12.95 4.91 67.44 -13.38 5.51 67.22 2 0 1000.00 -999 ? >LEU^D 19 -18.32 6.71 67.82 -18.63 8.78 67.52 -18.48 7.74 67.67 3 0 1000.00 -999 ? >CYH^D 20 -18.75 2.95 70.33 -18.08 0.34 71.19 -18.42 1.65 70.76 2 0 1000.00 -999 ? >ASP^D 21 -23.17 1.64 72.00 -24.34 2.50 70.44 -23.76 2.07 71.22 2 0 1000.00 -999 ? >GLU.D 22 -20.65 3.10 78.50 -21.07 4.72 79.84 -20.86 3.91 79.17 2 0 1000.00 -999 ? >ASP~D 23 -24.37 -1.10 76.67 -25.16 0.04 78.26 -24.77 -0.53 77.46 2 0 1000.00 -999 ? >LEU~D 24 -20.95 -2.16 72.23 -22.25 -2.47 70.57 -21.60 -2.32 71.40 3 0 1000.00 -999 ? >LEU~D 25 -17.09 -1.45 76.26 -15.05 -0.63 76.26 -16.07 -1.04 76.26 3 0 1000.00 -999 ? >GLY.D 26 -16.16 -6.10 76.05 -16.74 -5.98 75.52 -16.45 -6.04 75.79 1 0 1000.00 -999 ? >VAL.D 27 -18.77 -7.86 73.91 -20.92 -7.56 73.63 -19.85 -7.71 73.77 3 0 1000.00 -999 ? >GLU^D 28 -16.17 -11.94 72.70 -14.68 -13.45 72.32 -15.43 -12.70 72.51 2 0 1000.00 -999 ? >LEU^D 29 -19.72 -8.78 67.34 -20.94 -7.08 67.89 -20.33 -7.93 67.62 3 0 1000.00 -999 ? >LYS^D 30 -19.90 -12.94 65.42 -18.83 -17.17 69.13 -19.36 -15.05 67.27 2 0 1000.00 -999 ? >TYR^D 31 -19.49 -10.32 60.72 -17.36 -8.79 59.74 -18.42 -9.56 60.23 3 0 1000.00 -999 ? >LYS.D 32 -19.57 -15.09 58.86 -22.66 -12.69 53.83 -21.11 -13.89 56.35 2 0 1000.00 -999 ? >GLY.D 33 -16.97 -17.17 60.72 -17.06 -16.39 60.90 -17.01 -16.78 60.81 1 0 1000.00 -999 ? >ARG^D 34 -14.64 -11.15 59.80 -12.81 -8.95 58.70 -13.73 -10.05 59.25 2 0 1000.00 -999 ? >THR^D 35 -15.28 -13.20 65.94 -15.37 -14.46 67.71 -15.33 -13.83 66.82 2 0 1000.00 -999 ? >LEU^D 36 -15.86 -8.52 65.84 -15.32 -6.59 65.01 -15.59 -7.56 65.43 3 0 1000.00 -999 ? >HIS^D 37 -12.12 -10.38 70.19 -11.67 -12.33 69.58 -11.90 -11.36 69.89 3 0 1000.00 -999 ? >ILE.D 38 -16.53 -4.62 71.28 -16.67 -4.11 70.10 -16.60 -4.37 70.69 3 0 1000.00 -999 ? >SER~D 39 -11.89 -4.77 73.25 -9.74 -4.65 72.07 -10.81 -4.71 72.66 2 0 1000.00 -999 ? >GLU~D 40 -10.45 -1.23 78.04 -11.42 -1.39 79.89 -10.93 -1.31 78.96 2 0 1000.00 -999 ? >PRO~D 41 -7.19 -3.71 74.01 -8.16 -1.73 74.52 -7.68 -2.72 74.26 3 0 1000.00 -999 ? >PHE~D 42 -8.24 -1.88 68.99 -5.99 -2.86 67.60 -7.11 -2.37 68.30 3 0 1000.00 -999 ? >TYR~D 43 -13.89 -0.89 70.29 -13.99 -2.04 67.73 -13.94 -1.47 69.01 3 0 1000.00 -999 ? >SER~D 44 -12.27 2.61 75.12 -9.89 2.94 75.04 -11.08 2.78 75.08 2 0 1000.00 -999 ? >GLY.D 45 -12.77 6.37 75.12 -13.19 6.05 75.80 -12.98 6.21 75.46 1 0 1000.00 -999 ? >LYS^D 46 -14.48 9.32 76.79 -15.76 14.15 78.85 -15.12 11.74 77.82 2 0 1000.00 -999 ? >SER^D 47 -18.10 8.58 77.87 -19.85 7.42 79.13 -18.97 8.00 78.50 2 0 1000.00 -999 ? >MET^D 48 -20.42 11.29 76.72 -17.71 13.05 74.04 -19.07 12.17 75.38 2 0 1000.00 -999 ? >GLU~D 49 -24.93 12.76 78.06 -26.61 13.60 79.05 -25.77 13.18 78.55 2 0 1000.00 -999 ? >PRO~D 50 -26.80 10.69 72.78 -24.76 11.66 72.73 -25.78 11.18 72.75 3 0 1000.00 -999 ? >ASP~D 51 -26.32 16.35 71.96 -28.24 15.92 71.15 -27.28 16.13 71.55 2 0 1000.00 -999 ? >ARG~D 52 -20.08 16.55 76.42 -17.36 16.18 77.81 -18.72 16.36 77.12 2 0 1000.00 -999 ? >ALA~D 53 -20.21 13.61 71.00 -20.63 12.17 71.04 -20.42 12.89 71.02 2 0 1000.00 -999 ? >ALA~D 54 -21.71 14.94 67.74 -23.22 15.14 67.46 -22.47 15.04 67.60 2 0 1000.00 -999 ? >LYS~D 55 -20.29 18.32 68.74 -23.28 20.04 70.10 -21.79 19.18 69.42 2 0 1000.00 -999 ? >LYS~D 56 -16.74 17.06 69.41 -15.43 18.05 74.67 -16.09 17.56 72.04 2 0 1000.00 -999 ? >ILE~D 57 -17.89 13.98 65.73 -17.78 13.13 65.85 -17.84 13.56 65.79 3 0 1000.00 -999 ? >ARG~D 58 -21.51 19.36 63.75 -23.82 18.91 65.76 -22.66 19.13 64.75 2 0 1000.00 -999 ? >GLU~D 59 -16.02 21.41 67.81 -16.19 21.49 69.97 -16.11 21.45 68.89 2 0 1000.00 -999 ? >ALA~D 60 -12.36 17.50 65.01 -12.34 16.13 65.67 -12.35 16.81 65.34 2 0 1000.00 -999 ? >VAL~D 61 -13.39 17.14 61.34 -15.01 16.23 60.21 -14.20 16.69 60.78 3 0 1000.00 -999 ? >GLN~D 62 -14.41 23.13 60.79 -13.32 24.92 61.19 -13.86 24.02 60.99 2 0 1000.00 -999 ? >GLU~D 63 -8.13 20.79 64.84 -7.88 20.62 66.91 -8.00 20.71 65.88 2 0 1000.00 -999 ? >TYR~D 64 -7.30 17.19 62.44 -6.33 17.18 65.04 -6.82 17.19 63.74 3 0 1000.00 -999 ? >GLU~D 65 -10.54 21.98 57.39 -12.19 23.24 57.59 -11.37 22.61 57.49 2 0 1000.00 -999 ? >ASP.D 66 -6.48 22.56 55.77 -8.09 23.67 54.90 -7.29 23.12 55.33 2 0 1000.00 -999 ? >GLU.D 67 -3.36 20.78 58.81 -2.91 21.42 60.75 -3.14 21.10 59.78 2 0 1000.00 -999 ? >LYS.D 68 -4.88 15.19 58.06 0.04 15.36 60.39 -2.42 15.27 59.22 2 0 1000.00 -999 ? >THR^D 69 -7.08 12.39 56.77 -6.90 10.87 55.25 -6.99 11.63 56.01 2 0 1000.00 -999 ? >VAL^D 70 -9.90 11.93 59.24 -10.88 13.45 60.48 -10.39 12.69 59.86 3 0 1000.00 -999 ? >ALA^D 71 -11.01 8.34 59.63 -10.03 7.21 59.64 -10.52 7.77 59.64 2 0 1000.00 -999 ? >ILE^D 72 -15.47 8.68 61.19 -16.28 9.84 61.53 -15.87 9.26 61.36 3 0 1000.00 -999 ? >ASN^D 73 -14.24 3.36 63.36 -12.29 3.79 62.63 -13.26 3.58 62.99 2 0 1000.00 -999 ? >ALA^D 74 -18.67 4.08 64.60 -19.72 5.16 64.29 -19.19 4.62 64.45 2 0 1000.00 -999 ? >LEU^D 75 -19.06 -0.07 66.53 -19.26 -2.25 66.59 -19.16 -1.16 66.56 3 0 1000.00 -999 ? >GLY~D 76 -23.58 0.79 67.67 -23.52 1.28 66.97 -23.55 1.04 67.32 1 0 1000.00 -999 ? >GLU~D 77 -29.52 2.66 67.29 -31.29 1.50 67.38 -30.40 2.08 67.33 2 0 1000.00 -999 ? >LEU~D 78 -26.28 5.47 70.76 -27.09 7.01 71.99 -26.69 6.24 71.38 3 0 1000.00 -999 ? >ALA~D 79 -22.74 5.89 67.85 -21.66 4.87 67.89 -22.20 5.38 67.87 2 0 1000.00 -999 ? >CYH~D 80 -24.12 5.77 64.29 -23.22 3.35 63.31 -23.67 4.56 63.80 2 0 1000.00 -999 ? >SER~D 81 -26.89 8.32 65.11 -28.27 6.91 66.49 -27.58 7.61 65.80 2 0 1000.00 -999 ? >VAL~D 82 -24.13 10.62 66.34 -22.82 10.73 68.11 -23.48 10.68 67.23 3 0 1000.00 -999 ? >VAL~D 83 -22.40 10.40 62.92 -21.00 9.02 61.94 -21.70 9.71 62.43 3 0 1000.00 -999 ? >VAL~D 84 -25.81 11.11 61.21 -27.61 9.90 60.68 -26.71 10.50 60.95 3 0 1000.00 -999 ? >ASP~D 85 -26.63 13.62 65.29 -28.51 12.75 65.91 -27.57 13.18 65.60 2 0 1000.00 -999 ? >ALA~D 86 -23.14 15.46 62.99 -21.78 14.88 63.42 -22.46 15.17 63.20 2 0 1000.00 -999 ? >GLY.D 87 -24.17 15.63 59.28 -23.61 15.15 59.59 -23.89 15.39 59.43 1 0 1000.00 -999 ? >LEU.D 88 -20.30 12.72 59.24 -18.65 13.85 60.04 -19.47 13.29 59.64 3 0 1000.00 -999 ? >ALA.D 89 -23.49 10.56 56.77 -23.01 9.19 57.20 -23.25 9.87 56.98 2 0 1000.00 -999 ? >ARG~D 90 -28.08 11.16 52.22 -26.63 9.22 50.32 -27.35 10.19 51.27 2 0 1000.00 -999 ? >GLU~D 91 -31.52 6.67 58.06 -31.71 5.17 59.50 -31.62 5.92 58.78 2 0 1000.00 -999 ? >ASP~D 92 -30.16 5.64 53.42 -29.10 6.89 52.03 -29.63 6.27 52.73 2 0 1000.00 -999 ? >GLU~D 93 -24.88 6.83 52.76 -23.68 8.55 52.45 -24.28 7.69 52.61 2 0 1000.00 -999 ? >ILE~D 94 -25.82 3.54 59.14 -24.84 4.26 59.92 -25.33 3.90 59.53 3 0 1000.00 -999 ? >GLY^D 95 -24.04 -0.41 57.48 -24.17 -0.09 58.24 -24.10 -0.25 57.86 1 0 1000.00 -999 ? >GLU^D 96 -25.68 -4.89 60.83 -27.66 -4.26 61.30 -26.67 -4.58 61.07 2 0 1000.00 -999 ? >LEU^D 97 -20.10 -4.70 62.16 -18.17 -4.63 61.20 -19.14 -4.66 61.68 3 0 1000.00 -999 ? >GLY.D 98 -22.69 -8.68 63.08 -23.06 -7.97 63.01 -22.88 -8.32 63.05 1 0 1000.00 -999 ? >GLY.D 99 -26.21 -7.35 63.61 -25.56 -6.88 63.72 -25.88 -7.12 63.67 1 0 1000.00 -999 ? >VAL^D 100 -24.93 -4.08 65.07 -23.78 -3.99 66.96 -24.36 -4.03 66.02 3 0 1000.00 -999 ? >PRO^D 101 -27.04 -0.24 64.29 -25.14 -1.31 63.62 -26.09 -0.77 63.96 3 0 1000.00 -999 ? >HIS^D 102 -19.21 -0.84 61.42 -17.18 -0.48 61.07 -18.20 -0.66 61.25 3 0 1000.00 -999 ? >VAL^D 103 -20.03 2.95 59.71 -20.73 5.05 59.57 -20.38 4.00 59.64 3 0 1000.00 -999 ? >GLN^D 104 -15.28 1.56 59.16 -13.35 0.66 59.19 -14.31 1.11 59.17 2 0 1000.00 -999 ? >MET^D 105 -15.56 6.89 56.61 -18.48 9.56 57.81 -17.02 8.23 57.21 2 0 1000.00 -999 ? >TYR^D 106 -11.23 6.31 54.83 -10.84 3.81 55.97 -11.03 5.06 55.40 3 0 1000.00 -999 ? >ILE^D 107 -13.15 13.08 56.19 -14.31 13.88 56.73 -13.73 13.48 56.46 3 0 1000.00 -999 ? >LEU.D 108 -9.06 12.81 51.70 -8.37 10.74 51.35 -8.72 11.78 51.52 3 0 1000.00 -999 ? >PRO.D 109 -5.92 15.77 54.04 -8.01 16.15 53.39 -6.97 15.96 53.72 3 0 1000.00 -999 ? >ARG.D 110 -11.79 22.07 52.92 -11.74 24.87 54.19 -11.76 23.47 53.56 2 0 1000.00 -999 ? >GLU.D 111 -7.74 19.16 46.18 -6.02 18.34 45.25 -6.88 18.75 45.72 2 0 1000.00 -999 ? >PRO.D 112 -3.05 22.22 48.72 -5.16 23.03 48.83 -4.11 22.62 48.78 3 0 1000.00 -999 ? >PHE.D 113 -8.49 27.18 49.24 -9.85 27.26 51.69 -9.17 27.22 50.46 3 0 1000.00 -999 ? >LEU.D 114 -4.28 31.47 47.86 -2.17 30.84 47.68 -3.23 31.16 47.77 3 0 1000.00 -999 ? >GLU.D 115 -8.80 32.46 51.69 -9.54 32.32 53.67 -9.17 32.39 52.68 2 0 1000.00 -999 ? >GLY.D 116 -6.28 37.23 48.95 -7.10 37.16 49.19 -6.69 37.19 49.07 1 0 1000.00 -999 ?