REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 18-MAY-07 2PZZ COMPND UPF0201 PROTEIN MJ1564; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: METHANOCALDOCOCCUS JANNASCHII DSM SOURCE 3 2661; SOURCE 4 ORGANISM_TAXID: 243232; SOURCE 5 STRAIN: DSM 2661, JAL-1, JCM 10045, NBRC 100440; SOURCE 6 ATCC: 43067; SOURCE 7 GENE: MJ1564; SOURCE 8 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 9 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 10 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 11 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 12 EXPRESSION_SYSTEM_PLASMID: PSGX3(BC) AUTHOR K.N.RAO,S.K.BURLEY,S.SWAMINATHAN,NEW YORK SGX RESEARCH AUTHOR 2 CENTER FOR STRUCTURAL GENOMICS (NYSGXRC) HET MSE A 69 8 HET MSE A 75 8 HET MSE A 117 8 HET MSE B 69 8 HET MSE B 75 8 HET MSE B 117 8 HET MSE C 69 8 HET MSE C 117 8 HET MSE D 69 8 HET MSE D 75 8 >LEU.A 2 37.60 43.74 -0.44 38.70 41.92 0.03 38.15 42.83 -0.20 3 0 1000.00 -999 ? >GLU^A 3 35.10 40.75 -6.19 33.17 41.15 -6.97 34.13 40.95 -6.58 2 0 1000.00 -999 ? >VAL^A 4 38.72 38.37 -4.87 39.81 37.36 -3.26 39.27 37.86 -4.06 3 0 1000.00 -999 ? >ILE^A 5 39.10 37.52 -9.62 37.78 37.85 -10.03 38.44 37.69 -9.83 3 0 1000.00 -999 ? >ILE^A 6 39.62 32.27 -7.24 40.84 32.25 -6.59 40.23 32.26 -6.92 3 0 1000.00 -999 ? >LYS^A 7 41.07 30.91 -11.37 40.31 35.60 -15.62 40.69 33.26 -13.49 2 0 1000.00 -999 ? >ALA^A 8 42.74 27.49 -11.22 42.51 26.86 -9.84 42.63 27.18 -10.53 2 0 1000.00 -999 ? >LYS^A 9 43.39 25.15 -14.11 48.67 25.71 -17.04 46.03 25.43 -15.58 2 0 1000.00 -999 ? >VAL^A 10 42.67 21.45 -13.69 40.93 20.57 -12.72 41.80 21.01 -13.21 3 0 1000.00 -999 ? >LYS.A 11 45.05 19.35 -15.75 50.87 21.62 -15.99 47.96 20.49 -15.87 2 0 1000.00 -999 ? >PRO.A 12 44.75 16.94 -19.38 44.26 16.68 -17.21 44.50 16.81 -18.29 3 0 1000.00 -999 ? >THR.A 13 45.62 13.94 -14.58 47.72 13.75 -15.12 46.67 13.85 -14.85 2 0 1000.00 -999 ? >GLU.A 14 45.81 18.15 -11.21 46.09 20.22 -11.36 45.95 19.18 -11.28 2 0 1000.00 -999 ? >ASP~A 15 41.03 14.67 -8.62 39.06 14.32 -7.97 40.04 14.50 -8.30 2 0 1000.00 -999 ? >LYS~A 16 38.96 18.63 -10.27 33.48 17.98 -13.44 36.22 18.30 -11.86 2 0 1000.00 -999 ? >TYR~A 17 35.40 16.82 -7.43 33.40 16.70 -9.38 34.40 16.76 -8.40 3 0 1000.00 -999 ? >LYS~A 18 40.85 18.10 -5.22 43.96 12.63 -4.86 42.40 15.36 -5.04 2 0 1000.00 -999 ? >VAL~A 19 41.71 21.37 -6.95 42.45 22.04 -8.92 42.08 21.70 -7.94 3 0 1000.00 -999 ? >LYS~A 20 38.38 22.80 -5.82 32.13 22.46 -5.14 35.26 22.63 -5.48 2 0 1000.00 -999 ? >LYS~A 21 39.12 21.82 -2.22 36.91 16.04 -0.94 38.01 18.93 -1.58 2 0 1000.00 -999 ? >ALA~A 22 42.54 23.40 -2.45 43.62 23.15 -3.49 43.08 23.27 -2.97 2 0 1000.00 -999 ? >ILE~A 23 39.91 26.95 -4.54 39.59 27.67 -5.75 39.75 27.31 -5.14 3 0 1000.00 -999 ? >LEU~A 24 37.06 25.35 -0.53 35.26 25.57 -1.75 36.16 25.46 -1.14 3 0 1000.00 -999 ? >ASN~A 25 42.08 24.66 1.93 41.52 22.61 2.07 41.80 23.63 2.00 2 0 1000.00 -999 ? >ILE~A 26 43.25 29.51 0.36 44.53 29.43 1.13 43.89 29.47 0.75 3 0 1000.00 -999 ? >PHE~A 27 40.27 32.28 -1.34 42.69 33.70 -1.73 41.48 32.99 -1.54 3 0 1000.00 -999 ? >PRO.A 28 37.56 29.18 3.97 36.68 29.38 1.93 37.12 29.28 2.95 3 0 1000.00 -999 ? >LYS.A 29 33.35 31.41 0.94 32.62 33.90 5.76 32.98 32.65 3.35 2 0 1000.00 -999 ? >ALA.A 30 34.28 31.30 -2.74 35.64 30.89 -3.31 34.96 31.09 -3.03 2 0 1000.00 -999 ? >LYS^A 31 31.51 30.57 -5.26 28.90 33.98 -1.61 30.21 32.27 -3.44 2 0 1000.00 -999 ? >LEU^A 32 34.11 27.27 -7.32 35.87 27.69 -6.13 34.99 27.48 -6.73 3 0 1000.00 -999 ? >THR^A 33 32.19 27.23 -11.39 31.60 29.10 -12.27 31.90 28.16 -11.83 2 0 1000.00 -999 ? >PHE^A 34 34.97 22.32 -13.83 36.67 20.69 -15.35 35.82 21.51 -14.59 3 0 1000.00 -999 ? >ILE^A 35 34.64 26.42 -17.84 34.54 27.49 -16.74 34.59 26.96 -17.29 3 0 1000.00 -999 ? >GLU^A 36 34.21 20.56 -19.12 32.70 19.35 -19.96 33.46 19.95 -19.54 2 0 1000.00 -999 ? >LYS.A 37 38.68 23.27 -22.03 41.94 27.99 -19.44 40.31 25.63 -20.74 2 0 1000.00 -999 ? >ASP.A 38 41.31 21.92 -25.75 40.03 23.33 -26.68 40.67 22.63 -26.22 2 0 1000.00 -999 ? >ASN.A 39 43.81 18.09 -24.70 44.04 18.51 -26.78 43.92 18.30 -25.74 2 0 1000.00 -999 ? >GLU.A 40 41.07 14.47 -21.50 38.99 14.02 -21.49 40.03 14.25 -21.49 2 0 1000.00 -999 ? >PHE.A 41 44.26 20.97 -20.20 46.98 20.26 -20.37 45.62 20.62 -20.29 3 0 1000.00 -999 ? >GLY^A 42 39.49 22.31 -17.33 40.31 22.55 -17.17 39.90 22.43 -17.25 1 0 1000.00 -999 ? >GLU^A 43 39.94 27.83 -15.23 40.29 29.45 -16.56 40.11 28.64 -15.90 2 0 1000.00 -999 ? >TRP^A 44 38.45 23.58 -10.15 34.64 22.98 -9.30 36.54 23.28 -9.73 3 0 1000.00 -999 ? >GLU^A 45 37.29 30.91 -14.06 36.53 31.59 -15.89 36.91 31.25 -14.97 2 0 1000.00 -999 ? >GLY^A 46 35.00 32.00 -8.79 35.66 32.44 -8.95 35.33 32.22 -8.87 1 0 1000.00 -999 ? >LYS^A 47 34.82 34.88 -6.37 31.80 36.88 -10.41 33.31 35.88 -8.39 2 0 1000.00 -999 ? >THR^A 48 34.61 35.79 -2.70 35.99 35.04 -1.19 35.30 35.41 -1.95 2 0 1000.00 -999 ? >LYS.A 49 34.58 39.05 -0.76 32.51 42.77 -1.24 33.54 40.91 -1.00 2 0 1000.00 -999 ? >SER.A 50 36.30 37.43 2.20 36.23 36.07 4.20 36.27 36.75 3.20 2 0 1000.00 -999 ? >VAL~A 51 40.06 37.12 2.78 40.80 39.03 1.95 40.43 38.07 2.37 3 0 1000.00 -999 ? >GLU~A 52 37.43 37.29 7.43 35.36 37.01 7.78 36.40 37.15 7.60 2 0 1000.00 -999 ? >LYS~A 53 40.84 32.66 6.11 41.25 27.66 8.25 41.04 30.16 7.18 2 0 1000.00 -999 ? >LEU~A 54 43.81 34.68 2.81 45.49 35.09 1.49 44.65 34.88 2.15 3 0 1000.00 -999 ? >LYS~A 55 44.68 36.39 6.82 41.40 41.80 6.13 43.04 39.10 6.47 2 0 1000.00 -999 ? >GLU~A 56 42.19 33.39 10.42 40.54 32.08 10.38 41.36 32.73 10.40 2 0 1000.00 -999 ? >LEU~A 57 46.56 30.67 6.30 45.24 28.95 6.17 45.90 29.81 6.23 3 0 1000.00 -999 ? >LEU~A 58 49.28 35.42 6.22 49.06 35.78 4.09 49.17 35.60 5.15 3 0 1000.00 -999 ? >ARG~A 59 46.87 37.46 11.38 46.73 39.49 9.07 46.80 38.48 10.23 2 0 1000.00 -999 ? >SER~A 60 49.47 31.12 11.68 47.17 30.42 11.95 48.32 30.77 11.81 2 0 1000.00 -999 ? >GLN~A 61 50.91 29.05 7.43 50.82 28.79 5.32 50.87 28.92 6.38 2 0 1000.00 -999 ? >SER.A 62 54.06 33.31 10.32 56.03 33.79 11.71 55.04 33.55 11.01 2 0 1000.00 -999 ? >ILE~A 63 54.56 33.27 5.58 54.02 31.99 5.12 54.29 32.63 5.35 3 0 1000.00 -999 ? >LEU~A 64 53.18 38.68 8.07 51.29 38.70 9.11 52.24 38.69 8.59 3 0 1000.00 -999 ? >ASP~A 65 58.13 38.98 6.19 58.26 37.02 6.99 58.20 38.00 6.59 2 0 1000.00 -999 ? >ALA~A 66 56.63 37.14 2.41 56.70 35.61 2.38 56.66 36.37 2.40 2 0 1000.00 -999 ? >ALA~A 67 52.96 37.89 1.74 51.81 37.58 2.68 52.39 37.74 2.21 2 0 1000.00 -999 ? >ARG~A 68 52.89 44.53 2.70 52.82 46.88 4.64 52.85 45.71 3.67 2 0 1000.00 -999 ? >MET?A 69 56.33 41.54 -0.50 60.08 39.78 -1.57 58.21 40.66 -1.04 2 0 1000.00 -999 ? >VAL~A 70 54.31 39.42 -2.94 54.03 37.28 -3.24 54.17 38.35 -3.09 3 0 1000.00 -999 ? >LEU~A 71 50.35 41.78 -1.39 48.99 40.21 -0.74 49.67 41.00 -1.07 3 0 1000.00 -999 ? >GLU~A 72 53.56 45.95 -1.01 54.95 47.09 0.06 54.25 46.52 -0.48 2 0 1000.00 -999 ? >LYS~A 73 54.94 43.33 -6.18 59.54 39.94 -5.83 57.24 41.64 -6.00 2 0 1000.00 -999 ? >GLY~A 74 51.66 42.41 -7.89 51.68 43.08 -7.39 51.67 42.74 -7.64 1 0 1000.00 -999 ? >MET?A 75 50.05 45.71 -6.95 49.96 48.50 -3.70 50.01 47.11 -5.33 2 0 1000.00 -999 ? >THR.A 76 48.44 48.13 -9.41 47.60 46.72 -10.82 48.02 47.42 -10.12 2 0 1000.00 -999 ? >GLU.A 77 45.25 53.44 -9.32 44.93 54.87 -10.84 45.09 54.16 -10.08 2 0 1000.00 -999 ? >ASN.A 78 41.72 49.77 -8.23 41.80 51.76 -8.98 41.76 50.77 -8.60 2 0 1000.00 -999 ? >ALA^A 79 44.24 45.80 -7.22 43.62 45.09 -8.41 43.93 45.45 -7.81 2 0 1000.00 -999 ? >THR^A 80 46.99 43.24 -6.66 47.76 42.60 -4.73 47.37 42.92 -5.69 2 0 1000.00 -999 ? >LYS^A 81 47.51 39.70 -7.91 48.85 41.46 -13.83 48.18 40.58 -10.87 2 0 1000.00 -999 ? >PHE^A 82 48.85 36.72 -4.67 46.65 36.42 -2.93 47.75 36.57 -3.80 3 0 1000.00 -999 ? >TYR^A 83 50.15 32.64 -9.78 49.47 33.40 -12.39 49.81 33.02 -11.09 3 0 1000.00 -999 ? >LEU^A 84 47.94 30.17 -3.83 47.42 31.60 -2.30 47.68 30.89 -3.06 3 0 1000.00 -999 ? >ASN~A 85 51.99 26.33 -3.81 52.74 24.44 -4.38 52.36 25.38 -4.09 2 0 1000.00 -999 ? >LYS~A 86 48.10 24.32 -5.47 46.26 23.10 -11.00 47.18 23.71 -8.24 2 0 1000.00 -999 ? >GLN~A 87 51.16 20.63 -5.55 49.43 19.61 -6.31 50.30 20.12 -5.93 2 0 1000.00 -999 ? >ALA~A 88 50.46 23.49 -0.47 51.32 24.74 -0.39 50.89 24.11 -0.43 2 0 1000.00 -999 ? >ALA~A 89 46.88 24.75 -0.65 46.28 25.52 -1.82 46.58 25.13 -1.23 2 0 1000.00 -999 ? >TYR~A 90 45.28 18.86 -1.65 43.69 16.57 -1.41 44.49 17.72 -1.53 3 0 1000.00 -999 ? >VAL~A 91 47.01 20.50 2.65 49.04 19.73 2.30 48.02 20.11 2.48 3 0 1000.00 -999 ? >GLY.A 92 45.73 23.81 4.00 46.44 23.74 3.72 46.08 23.78 3.86 1 0 1000.00 -999 ? >ALA.A 93 48.97 25.77 3.64 50.27 24.98 3.71 49.62 25.38 3.68 2 0 1000.00 -999 ? >VAL.A 94 49.70 29.10 1.96 48.73 31.04 2.19 49.21 30.07 2.07 3 0 1000.00 -999 ? >ASN.A 95 53.25 27.78 -0.58 55.34 27.73 -0.24 54.29 27.76 -0.41 2 0 1000.00 -999 ? >PHE.A 96 52.98 33.82 -1.75 51.27 34.96 0.15 52.12 34.39 -0.80 3 0 1000.00 -999 ? >ASP.A 97 56.58 28.76 -5.23 55.96 27.10 -4.10 56.27 27.93 -4.66 2 0 1000.00 -999 ? >ILE.A 98 53.49 28.88 -10.12 53.31 29.68 -10.43 53.40 29.28 -10.27 3 0 1000.00 -999 ? >ASP.A 99 52.46 23.67 -7.67 50.51 23.82 -8.45 51.49 23.74 -8.06 2 0 1000.00 -999 ? >THR.A 100 54.13 22.25 -11.43 55.34 20.47 -11.72 54.73 21.36 -11.57 2 0 1000.00 -999 ? >HIS.A 101 49.90 19.83 -11.55 50.66 17.90 -11.88 50.28 18.86 -11.71 3 0 1000.00 -999 ? >GLY.A 102 49.72 25.99 -12.42 49.88 25.83 -11.72 49.80 25.91 -12.07 1 0 1000.00 -999 ? >GLY.A 103 48.92 27.31 -8.97 48.37 27.15 -9.58 48.64 27.23 -9.28 1 0 1000.00 -999 ? >ILE^A 104 45.13 29.14 -6.67 44.95 28.36 -6.36 45.04 28.75 -6.52 3 0 1000.00 -999 ? >PHE^A 105 45.65 34.37 -11.63 45.94 37.02 -12.49 45.80 35.70 -12.06 3 0 1000.00 -999 ? >VAL^A 106 44.38 35.33 -7.25 44.17 34.81 -5.14 44.28 35.07 -6.19 3 0 1000.00 -999 ? >LYS^A 107 43.24 38.91 -7.86 43.81 39.63 -12.67 43.53 39.27 -10.27 2 0 1000.00 -999 ? >ILE^A 108 42.88 41.29 -3.74 43.11 41.03 -2.38 43.00 41.16 -3.06 3 0 1000.00 -999 ? >LEU^A 109 39.08 43.99 -7.43 39.39 42.96 -9.31 39.23 43.47 -8.37 3 0 1000.00 -999 ? >ALA.A 110 39.45 47.26 -4.14 40.54 48.24 -3.74 40.00 47.75 -3.94 2 0 1000.00 -999 ? >ASP.A 111 34.77 48.78 -4.05 34.59 49.55 -2.07 34.68 49.16 -3.06 2 0 1000.00 -999 ? >GLU.A 112 33.30 53.15 -5.53 31.69 54.13 -6.51 32.49 53.64 -6.02 2 0 1000.00 -999 ? >ASN.A 113 34.52 53.52 -0.93 32.88 54.22 -2.09 33.70 53.87 -1.51 2 0 1000.00 -999 ? >GLU.A 114 37.45 49.11 -0.07 37.76 49.14 2.02 37.60 49.13 0.98 2 0 1000.00 -999 ? >ASP~A 115 43.17 52.87 0.12 45.10 53.52 -0.50 44.14 53.19 -0.19 2 0 1000.00 -999 ? >ILE~A 116 44.78 48.72 -3.79 45.98 47.85 -3.76 45.38 48.28 -3.77 3 0 1000.00 -999 ? >MET?A 117 47.44 49.66 -0.18 50.78 49.38 0.18 49.11 49.52 0.00 2 0 1000.00 -999 ? >LYS~A 118 45.32 49.69 2.98 42.87 54.98 5.46 44.09 52.33 4.22 2 0 1000.00 -999 ? >ILE~A 119 43.32 45.95 0.56 41.97 45.41 0.78 42.65 45.68 0.67 3 0 1000.00 -999 ? >ILE~A 120 48.45 45.41 0.67 49.33 45.07 -0.46 48.89 45.24 0.11 3 0 1000.00 -999 ? >LYS~A 121 48.58 46.44 5.04 50.61 52.47 4.34 49.59 49.45 4.69 2 0 1000.00 -999 ? >ASP~A 122 44.07 45.35 6.16 42.56 44.54 7.36 43.31 44.95 6.76 2 0 1000.00 -999 ? >ILE~A 123 45.94 41.15 3.59 45.27 40.41 2.50 45.61 40.78 3.04 3 0 1000.00 -999 ? >ALA~A 124 49.87 41.31 5.52 50.62 40.77 4.30 50.25 41.04 4.91 2 0 1000.00 -999 ? >PRO.A 125 48.97 43.19 9.17 50.69 43.35 7.77 49.83 43.27 8.47 3 0 1000.00 -999 ? >ARG.A 126 56.28 47.82 7.05 56.95 47.05 4.15 56.61 47.43 5.60 2 0 1000.00 -999 ? >THR.A 127 56.40 43.10 11.65 56.08 41.03 11.07 56.24 42.07 11.36 2 0 1000.00 -999 ? >LYS.A 128 59.39 43.49 13.98 59.33 49.86 14.38 59.36 46.67 14.18 2 0 1000.00 -999 ? >GLY.A 129 60.30 40.13 15.47 59.62 40.21 14.98 59.96 40.17 15.22 1 0 1000.00 -999 ? >GLY.A 130 57.33 38.27 14.06 57.26 38.98 14.47 57.30 38.62 14.26 1 0 1000.00 -999 ? >VAL.A 131 55.01 40.62 15.92 55.46 41.88 17.64 55.23 41.25 16.78 3 0 1000.00 -999 ? >ILE.A 132 51.04 42.52 13.85 49.91 42.03 13.20 50.47 42.28 13.53 3 0 1000.00 -999 ? >ILE.A 133 53.63 47.37 12.78 54.83 47.80 13.40 54.23 47.58 13.09 3 0 1000.00 -999 ? >ASN.A 134 49.14 49.29 12.67 50.55 50.52 11.65 49.84 49.90 12.16 2 0 1000.00 -999 ? >LEU.B 2 23.09 60.98 -2.29 23.51 62.00 -0.40 23.30 61.49 -1.35 3 0 1000.00 -999 ? >GLU^B 3 26.79 55.80 -1.44 27.03 53.70 -1.71 26.91 54.75 -1.58 2 0 1000.00 -999 ? >VAL^B 4 27.64 58.27 2.77 27.24 59.87 4.21 27.44 59.07 3.49 3 0 1000.00 -999 ? >ILE^B 5 31.54 55.48 2.50 31.50 55.25 1.62 31.52 55.36 2.06 3 0 1000.00 -999 ? >ILE^B 6 30.52 56.13 8.26 30.49 57.56 8.66 30.51 56.84 8.46 3 0 1000.00 -999 ? >LYS^B 7 34.78 54.67 8.76 37.04 53.06 3.09 35.91 53.87 5.92 2 0 1000.00 -999 ? >ALA^B 8 36.05 55.11 12.29 34.94 55.65 13.20 35.50 55.38 12.75 2 0 1000.00 -999 ? >LYS^B 9 38.81 53.15 13.97 44.38 56.28 13.89 41.59 54.71 13.93 2 0 1000.00 -999 ? >VAL^B 10 38.46 51.82 17.54 36.67 50.89 18.38 37.57 51.36 17.96 3 0 1000.00 -999 ? >LYS.B 11 41.86 51.68 19.23 44.48 55.93 16.77 43.17 53.81 18.00 2 0 1000.00 -999 ? >PRO.B 12 44.42 48.45 20.65 42.56 49.47 21.35 43.49 48.96 21.00 3 0 1000.00 -999 ? >THR.B 13 41.88 51.38 24.82 43.61 52.63 25.08 42.74 52.00 24.95 2 0 1000.00 -999 ? >GLU.B 14 39.15 54.64 21.58 39.13 55.32 19.58 39.14 54.98 20.58 2 0 1000.00 -999 ? >ASP~B 15 34.24 52.18 24.75 32.56 51.03 25.29 33.40 51.60 25.02 2 0 1000.00 -999 ? >LYS~B 16 33.63 50.27 20.40 33.52 44.40 19.63 33.57 47.34 20.01 2 0 1000.00 -999 ? >TYR~B 17 29.09 49.27 22.20 28.67 46.65 21.32 28.88 47.96 21.76 3 0 1000.00 -999 ? >LYS~B 18 31.29 54.89 22.45 33.64 56.29 28.14 32.47 55.59 25.30 2 0 1000.00 -999 ? >VAL~B 19 32.80 55.35 19.00 34.67 54.86 17.99 33.73 55.11 18.49 3 0 1000.00 -999 ? >LYS~B 20 29.59 53.92 17.58 25.17 49.33 17.52 27.38 51.62 17.55 2 0 1000.00 -999 ? >LYS~B 21 27.48 56.49 19.45 26.02 53.97 25.05 26.75 55.23 22.25 2 0 1000.00 -999 ? >ALA~B 22 29.78 59.19 18.15 31.31 59.16 18.18 30.54 59.17 18.16 2 0 1000.00 -999 ? >ILE~B 23 29.06 56.56 14.10 30.04 56.54 12.93 29.55 56.55 13.51 3 0 1000.00 -999 ? >LEU~B 24 24.46 56.62 15.98 24.12 54.58 15.34 24.29 55.60 15.66 3 0 1000.00 -999 ? >ASN~B 25 25.91 61.79 17.77 25.57 61.15 19.78 25.74 61.47 18.77 2 0 1000.00 -999 ? >ILE~B 26 27.29 62.71 12.82 27.59 64.09 13.22 27.44 63.40 13.02 3 0 1000.00 -999 ? >PHE~B 27 26.33 60.11 9.54 28.00 62.03 8.32 27.17 61.07 8.93 3 0 1000.00 -999 ? >PRO.B 28 21.04 60.40 13.72 21.97 58.57 12.83 21.51 59.49 13.28 3 0 1000.00 -999 ? >LYS.B 29 20.39 55.92 10.30 15.75 59.69 8.24 18.07 57.81 9.27 2 0 1000.00 -999 ? >ALA.B 30 23.78 54.49 9.41 25.14 55.08 9.79 24.46 54.79 9.60 2 0 1000.00 -999 ? >LYS^B 31 23.99 50.71 9.18 19.44 52.58 6.76 21.72 51.65 7.97 2 0 1000.00 -999 ? >LEU^B 32 27.58 50.60 12.19 28.02 52.72 12.29 27.80 51.66 12.24 3 0 1000.00 -999 ? >THR^B 33 29.41 46.73 10.98 29.39 46.36 8.84 29.40 46.54 9.91 2 0 1000.00 -999 ? >PHE^B 34 33.46 46.02 15.61 35.86 46.18 17.04 34.66 46.10 16.33 3 0 1000.00 -999 ? >ILE^B 35 36.02 45.17 10.43 35.88 46.04 9.25 35.95 45.61 9.84 3 0 1000.00 -999 ? >GLU^B 36 36.80 42.15 16.10 36.13 40.30 16.86 36.47 41.23 16.48 2 0 1000.00 -999 ? >LYS.B 37 41.79 43.74 13.46 41.68 48.21 9.10 41.73 45.97 11.28 2 0 1000.00 -999 ? >ASP~B 38 46.49 42.66 14.09 46.27 41.48 12.35 46.38 42.07 13.22 2 0 1000.00 -999 ? >ASN~B 39 47.72 44.73 17.98 49.43 43.67 17.26 48.57 44.20 17.62 2 0 1000.00 -999 ? >GLU~B 40 43.58 43.64 21.94 41.96 42.28 21.84 42.77 42.96 21.89 2 0 1000.00 -999 ? >PHE.B 41 44.52 48.75 16.57 46.53 50.43 17.58 45.53 49.59 17.08 3 0 1000.00 -999 ? >GLY^B 42 39.06 47.42 15.48 39.45 48.18 15.38 39.25 47.80 15.43 1 0 1000.00 -999 ? >GLU^B 43 37.46 50.78 10.91 38.53 50.82 9.09 38.00 50.80 10.00 2 0 1000.00 -999 ? >TRP^B 44 32.77 51.50 15.77 29.89 48.80 15.77 31.33 50.15 15.77 3 0 1000.00 -999 ? >GLU^B 45 34.48 49.51 7.90 35.42 48.88 6.11 34.95 49.19 7.01 2 0 1000.00 -999 ? >GLY^B 46 28.99 52.00 7.74 29.49 52.39 7.25 29.24 52.19 7.50 1 0 1000.00 -999 ? >LYS^B 47 26.73 53.65 5.23 29.10 49.86 2.31 27.92 51.76 3.77 2 0 1000.00 -999 ? >THR^B 48 23.60 55.78 5.15 23.35 57.54 6.39 23.48 56.66 5.77 2 0 1000.00 -999 ? >LYS.B 49 21.50 57.40 2.44 22.34 54.63 -2.31 21.92 56.02 0.06 2 0 1000.00 -999 ? >SER.B 50 20.61 60.31 4.73 19.22 61.15 6.50 19.92 60.73 5.61 2 0 1000.00 -999 ? >VAL~B 51 22.49 63.44 5.80 23.41 64.10 3.91 22.95 63.77 4.85 3 0 1000.00 -999 ? >GLU~B 52 17.37 63.51 6.62 15.90 62.11 7.27 16.63 62.81 6.95 2 0 1000.00 -999 ? >LYS~B 53 21.01 64.93 10.91 19.16 64.98 15.88 20.09 64.96 13.39 2 0 1000.00 -999 ? >LEU~B 54 25.09 65.78 8.38 27.05 66.52 7.79 26.07 66.15 8.08 3 0 1000.00 -999 ? >LYS~B 55 22.39 69.27 8.03 18.97 69.39 3.30 20.68 69.33 5.66 2 0 1000.00 -999 ? >GLU~B 56 18.29 68.48 11.30 17.29 66.93 12.34 17.79 67.70 11.82 2 0 1000.00 -999 ? >LEU~B 57 24.51 68.87 13.53 24.08 67.35 15.01 24.29 68.11 14.27 3 0 1000.00 -999 ? >LEU~B 58 25.70 72.29 9.40 27.35 71.12 8.60 26.53 71.71 9.00 3 0 1000.00 -999 ? >ARG~B 59 20.00 73.71 8.58 21.35 72.76 5.97 20.67 73.24 7.28 2 0 1000.00 -999 ? >SER~B 60 22.12 74.41 14.89 20.66 72.49 15.20 21.39 73.45 15.05 2 0 1000.00 -999 ? >GLN~B 61 26.50 72.57 16.03 28.12 71.19 15.91 27.31 71.88 15.97 2 0 1000.00 -999 ? >SER.B 62 25.77 77.79 13.03 25.99 80.21 13.16 25.88 79.00 13.09 2 0 1000.00 -999 ? >ILE~B 63 29.69 75.44 11.94 29.83 74.44 13.00 29.76 74.94 12.47 3 0 1000.00 -999 ? >LEU~B 64 26.23 77.03 7.15 24.22 76.23 7.32 25.22 76.63 7.24 3 0 1000.00 -999 ? >ASP~B 65 30.68 79.96 7.46 30.28 79.65 9.53 30.48 79.80 8.50 2 0 1000.00 -999 ? >ALA~B 66 33.22 76.48 7.64 33.76 76.39 9.08 33.49 76.43 8.36 2 0 1000.00 -999 ? >ALA~B 67 31.35 73.31 6.70 29.96 72.90 7.21 30.66 73.11 6.96 2 0 1000.00 -999 ? >ARG~B 68 29.51 75.89 0.74 28.28 76.33 -2.01 28.89 76.11 -0.64 2 0 1000.00 -999 ? >MET?B 69 34.81 75.25 2.91 36.41 78.82 4.58 35.61 77.03 3.74 2 0 1000.00 -999 ? >VAL~B 70 35.59 71.80 4.28 35.70 70.87 6.25 35.65 71.33 5.27 3 0 1000.00 -999 ? >LEU~B 71 31.65 70.18 1.87 30.25 69.15 3.16 30.95 69.67 2.52 3 0 1000.00 -999 ? >GLU~B 72 32.75 73.89 -1.68 32.60 75.92 -2.27 32.68 74.90 -1.97 2 0 1000.00 -999 ? >LYS~B 73 37.99 71.46 -0.26 42.95 72.59 3.33 40.47 72.02 1.53 2 0 1000.00 -999 ? >GLY~B 74 37.61 67.66 -0.18 37.14 68.13 -0.67 37.37 67.90 -0.43 1 0 1000.00 -999 ? >MET?B 75 35.37 67.73 -3.27 32.40 70.19 -5.28 33.88 68.96 -4.27 2 0 1000.00 -999 ? >THR.B 76 36.37 65.71 -6.32 36.95 63.83 -5.39 36.66 64.77 -5.85 2 0 1000.00 -999 ? >GLU.B 77 34.81 63.81 -11.97 32.73 63.73 -12.38 33.77 63.77 -12.17 2 0 1000.00 -999 ? >ASN.B 78 31.19 61.88 -8.68 32.27 60.11 -8.26 31.73 61.00 -8.47 2 0 1000.00 -999 ? >ALA^B 79 32.22 63.13 -4.15 32.72 61.70 -3.91 32.47 62.41 -4.03 2 0 1000.00 -999 ? >THR^B 80 33.71 64.77 -1.12 32.88 66.38 0.05 33.30 65.58 -0.53 2 0 1000.00 -999 ? >LYS^B 81 35.43 63.47 1.98 39.65 60.69 -1.72 37.54 62.08 0.13 2 0 1000.00 -999 ? >PHE^B 82 34.08 65.86 5.58 31.34 65.27 5.74 32.71 65.57 5.66 3 0 1000.00 -999 ? >TYR^B 83 39.29 62.82 8.52 40.58 60.97 6.86 39.93 61.89 7.69 3 0 1000.00 -999 ? >LEU^B 84 33.46 63.95 12.14 31.70 64.57 11.06 32.58 64.26 11.60 3 0 1000.00 -999 ? >ASN~B 85 36.45 66.41 16.21 37.59 66.25 18.01 37.02 66.33 17.11 2 0 1000.00 -999 ? >LYS~B 86 35.63 61.89 17.26 38.57 56.67 17.01 37.10 59.28 17.14 2 0 1000.00 -999 ? >GLN~B 87 37.74 63.01 21.52 37.53 61.02 22.26 37.64 62.01 21.89 2 0 1000.00 -999 ? >ALA~B 88 33.15 66.22 19.67 33.58 67.26 18.64 33.36 66.74 19.15 2 0 1000.00 -999 ? >ALA~B 89 30.86 63.87 17.77 31.30 62.99 16.61 31.08 63.43 17.19 2 0 1000.00 -999 ? >TYR~B 90 31.45 60.49 23.00 30.56 59.00 25.21 31.01 59.75 24.11 3 0 1000.00 -999 ? >VAL~B 91 28.85 64.64 22.59 30.44 65.88 23.41 29.65 65.26 23.00 3 0 1000.00 -999 ? >GLY.B 92 26.70 65.29 19.55 27.38 65.65 19.63 27.04 65.47 19.59 1 0 1000.00 -999 ? >ALA.B 93 28.77 68.16 18.13 29.54 69.09 19.06 29.16 68.62 18.60 2 0 1000.00 -999 ? >VAL.B 94 30.29 68.52 14.66 29.35 68.53 12.68 29.82 68.52 13.67 3 0 1000.00 -999 ? >ASN.B 95 34.62 69.30 15.95 36.38 70.47 16.28 35.50 69.88 16.11 2 0 1000.00 -999 ? >PHE.B 96 34.58 70.11 9.75 31.93 70.11 8.81 33.26 70.11 9.28 3 0 1000.00 -999 ? >ASP.B 97 39.97 69.93 14.35 41.98 69.61 14.91 40.98 69.77 14.63 2 0 1000.00 -999 ? >ILE.B 98 41.86 64.65 12.74 42.32 63.58 11.84 42.09 64.11 12.29 3 0 1000.00 -999 ? >ASP.B 99 39.77 63.74 18.05 39.38 61.75 17.52 39.57 62.75 17.79 2 0 1000.00 -999 ? >THR.B 100 43.80 62.53 18.97 43.91 63.30 21.01 43.85 62.92 19.99 2 0 1000.00 -999 ? >HIS.B 101 41.71 58.34 20.48 42.60 58.10 22.36 42.16 58.22 21.42 3 0 1000.00 -999 ? >GLY.B 102 41.80 59.25 14.34 41.33 59.71 14.70 41.57 59.48 14.52 1 0 1000.00 -999 ? >GLY.B 103 38.49 61.03 13.87 38.64 60.26 13.78 38.56 60.64 13.83 1 0 1000.00 -999 ? >ILE^B 104 34.10 60.07 12.32 32.87 59.60 12.99 33.49 59.83 12.66 3 0 1000.00 -999 ? >PHE^B 105 37.17 58.46 5.96 37.26 58.58 3.14 37.22 58.52 4.55 3 0 1000.00 -999 ? >VAL^B 106 33.24 60.53 5.93 31.51 61.48 6.90 32.38 61.00 6.41 3 0 1000.00 -999 ? >LYS^B 107 32.86 60.20 2.18 34.97 57.12 -2.97 33.91 58.66 -0.39 2 0 1000.00 -999 ? >ILE^B 108 29.13 62.92 0.65 28.16 63.80 1.21 28.65 63.36 0.93 3 0 1000.00 -999 ? >LEU^B 109 29.66 58.49 -3.13 30.44 57.53 -4.91 30.05 58.01 -4.02 3 0 1000.00 -999 ? >ALA.B 110 26.88 61.57 -5.47 27.14 62.85 -6.26 27.01 62.21 -5.87 2 0 1000.00 -999 ? >ASP.B 111 23.47 58.81 -7.54 23.00 56.93 -8.37 23.23 57.87 -7.96 2 0 1000.00 -999 ? >GLU.B 112 26.24 56.92 -12.05 26.37 55.60 -13.69 26.30 56.26 -12.87 2 0 1000.00 -999 ? >ASN.B 113 21.05 60.91 -12.18 20.29 60.21 -10.30 20.67 60.56 -11.24 2 0 1000.00 -999 ? >GLU.B 114 22.34 62.45 -7.50 22.14 62.05 -5.43 22.24 62.25 -6.46 2 0 1000.00 -999 ? >ASP~B 115 25.48 68.16 -9.55 27.06 69.45 -10.06 26.27 68.80 -9.80 2 0 1000.00 -999 ? >ILE~B 116 29.73 66.12 -6.01 30.60 67.00 -5.21 30.17 66.56 -5.61 3 0 1000.00 -999 ? >MET?B 117 28.32 70.55 -5.90 30.20 73.43 -5.37 29.26 71.99 -5.63 2 0 1000.00 -999 ? >LYS~B 118 24.52 70.70 -5.67 21.33 68.18 -9.97 22.92 69.44 -7.82 2 0 1000.00 -999 ? >ILE~B 119 25.45 66.79 -2.85 24.38 65.89 -2.78 24.91 66.34 -2.82 3 0 1000.00 -999 ? >ILE~B 120 28.58 70.87 -1.72 29.88 70.43 -0.97 29.23 70.65 -1.35 3 0 1000.00 -999 ? >LYS~B 121 25.07 73.47 -1.45 26.25 76.45 -6.94 25.66 74.96 -4.19 2 0 1000.00 -999 ? >ASP~B 122 21.44 70.38 -0.88 19.71 69.66 0.09 20.58 70.02 -0.40 2 0 1000.00 -999 ? >ILE~B 123 25.22 69.36 2.86 25.86 68.13 3.21 25.54 68.74 3.03 3 0 1000.00 -999 ? >ALA~B 124 25.66 73.70 3.75 27.16 73.60 4.06 26.41 73.65 3.90 2 0 1000.00 -999 ? >PRO.B 125 21.77 75.10 2.51 23.86 75.86 2.32 22.82 75.48 2.41 3 0 1000.00 -999 ? >LEU.C 2 64.56 -3.63 -24.81 64.56 -2.40 -26.59 64.56 -3.02 -25.70 3 0 1000.00 -999 ? >GLU^C 3 65.06 -3.16 -17.75 63.80 -4.72 -17.07 64.43 -3.94 -17.41 2 0 1000.00 -999 ? >VAL^C 4 62.33 0.05 -19.78 61.01 0.82 -21.33 61.67 0.44 -20.56 3 0 1000.00 -999 ? >ILE^C 5 63.73 2.30 -15.83 64.80 2.07 -14.96 64.26 2.19 -15.39 3 0 1000.00 -999 ? >ILE^C 6 57.96 3.70 -16.36 56.94 3.59 -17.32 57.45 3.64 -16.84 3 0 1000.00 -999 ? >LYS^C 7 58.87 6.74 -13.06 63.32 4.70 -10.28 61.10 5.72 -11.67 2 0 1000.00 -999 ? >ALA^C 8 56.08 9.28 -12.56 54.85 8.96 -13.37 55.47 9.12 -12.97 2 0 1000.00 -999 ? >LYS^C 9 55.32 11.52 -9.59 60.63 15.00 -9.33 57.97 13.26 -9.46 2 0 1000.00 -999 ? >VAL^C 10 51.78 12.04 -8.27 50.30 10.43 -8.28 51.04 11.23 -8.28 3 0 1000.00 -999 ? >LYS.C 11 51.08 15.40 -6.62 56.03 17.44 -7.94 53.55 16.42 -7.28 2 0 1000.00 -999 ? >PRO.C 12 50.08 16.94 -2.66 49.01 16.00 -4.36 49.55 16.47 -3.51 3 0 1000.00 -999 ? >THR.C 13 45.90 17.35 -6.52 46.46 19.41 -6.98 46.18 18.38 -6.75 2 0 1000.00 -999 ? >GLU.C 14 48.58 15.16 -10.24 50.25 14.46 -11.34 49.42 14.81 -10.79 2 0 1000.00 -999 ? >ASP~C 15 43.32 11.14 -10.38 42.22 9.34 -10.22 42.77 10.24 -10.30 2 0 1000.00 -999 ? >LYS~C 16 47.08 8.42 -9.04 45.67 4.96 -3.77 46.37 6.69 -6.40 2 0 1000.00 -999 ? >TYR~C 17 43.96 4.56 -10.07 44.63 2.58 -8.22 44.29 3.57 -9.14 3 0 1000.00 -999 ? >LYS~C 18 44.83 8.98 -14.17 40.21 13.32 -13.58 42.52 11.15 -13.88 2 0 1000.00 -999 ? >VAL~C 19 48.62 9.15 -13.90 50.08 10.09 -12.56 49.35 9.62 -13.23 3 0 1000.00 -999 ? >LYS~C 20 48.78 5.36 -14.15 47.41 -0.50 -12.10 48.10 2.43 -13.12 2 0 1000.00 -999 ? >LYS~C 21 46.57 5.45 -17.24 41.13 7.08 -20.03 43.85 6.27 -18.63 2 0 1000.00 -999 ? >ALA~C 22 48.83 8.08 -18.81 49.33 9.36 -18.13 49.08 8.72 -18.47 2 0 1000.00 -999 ? >ILE~C 23 52.30 5.14 -17.06 53.33 4.99 -16.06 52.81 5.07 -16.56 3 0 1000.00 -999 ? >LEU~C 24 48.79 1.94 -19.03 48.95 0.44 -17.47 48.87 1.19 -18.25 3 0 1000.00 -999 ? >ASN~C 25 48.17 6.01 -22.76 46.13 6.31 -22.20 47.15 6.16 -22.48 2 0 1000.00 -999 ? >ILE~C 26 53.14 5.74 -23.53 53.72 7.02 -23.96 53.43 6.38 -23.75 3 0 1000.00 -999 ? >PHE~C 27 55.82 2.67 -21.60 57.69 4.53 -22.53 56.76 3.60 -22.07 3 0 1000.00 -999 ? >PRO.C 28 50.32 -0.13 -24.15 51.20 -0.50 -22.13 50.76 -0.32 -23.14 3 0 1000.00 -999 ? >LYS.C 29 52.89 -3.85 -20.82 50.50 -6.88 -24.54 51.69 -5.36 -22.68 2 0 1000.00 -999 ? >ALA.C 30 54.39 -2.06 -17.80 54.51 -0.55 -17.63 54.45 -1.31 -17.71 2 0 1000.00 -999 ? >LYS^C 31 54.26 -3.68 -14.35 52.54 -8.23 -16.56 53.40 -5.95 -15.46 2 0 1000.00 -999 ? >LEU^C 32 52.64 0.40 -12.78 53.05 1.69 -14.47 52.84 1.04 -13.62 3 0 1000.00 -999 ? >THR^C 33 53.61 -0.19 -8.38 55.37 -1.41 -7.95 54.49 -0.80 -8.17 2 0 1000.00 -999 ? >PHE^C 34 50.90 4.68 -5.78 50.40 7.24 -4.75 50.65 5.96 -5.26 3 0 1000.00 -999 ? >ILE^C 35 56.19 4.41 -3.57 57.41 4.64 -4.24 56.80 4.52 -3.90 3 0 1000.00 -999 ? >GLU^C 36 51.11 7.10 0.68 49.76 6.20 2.05 50.43 6.65 1.37 2 0 1000.00 -999 ? >LYS.C 37 54.85 9.66 0.41 58.83 10.84 -4.33 56.85 10.25 -1.96 2 0 1000.00 -999 ? >ASP~C 38 55.64 13.20 3.60 56.73 11.77 4.70 56.18 12.48 4.15 2 0 1000.00 -999 ? >ASN~C 39 52.87 16.68 2.28 53.64 17.44 4.11 53.25 17.06 3.20 2 0 1000.00 -999 ? >GLU~C 40 47.72 14.72 0.97 46.58 12.98 1.38 47.15 13.85 1.17 2 0 1000.00 -999 ? >PHE.C 41 54.03 15.16 -2.75 54.05 17.93 -3.17 54.04 16.55 -2.96 3 0 1000.00 -999 ? >GLY^C 42 53.14 9.73 -4.33 53.46 10.33 -4.82 53.30 10.03 -4.57 1 0 1000.00 -999 ? >GLU^C 43 57.22 7.72 -8.33 59.28 8.24 -8.48 58.25 7.98 -8.40 2 0 1000.00 -999 ? >TRP^C 44 51.47 6.46 -10.69 49.89 2.98 -9.69 50.68 4.72 -10.19 3 0 1000.00 -999 ? >GLU^C 45 59.01 3.74 -8.61 60.56 3.22 -7.29 59.79 3.48 -7.95 2 0 1000.00 -999 ? >GLY^C 46 57.24 0.49 -13.41 57.99 0.85 -13.48 57.61 0.67 -13.44 1 0 1000.00 -999 ? >LYS^C 47 59.13 -1.63 -15.87 60.12 -3.84 -11.67 59.63 -2.74 -13.77 2 0 1000.00 -999 ? >THR^C 48 58.39 -3.20 -19.25 57.36 -2.09 -20.81 57.87 -2.65 -20.03 2 0 1000.00 -999 ? >LYS.C 49 60.25 -4.94 -22.10 64.54 -7.63 -20.70 62.39 -6.29 -21.40 2 0 1000.00 -999 ? >SER.C 50 57.90 -3.71 -24.84 55.80 -3.98 -26.05 56.85 -3.84 -25.45 2 0 1000.00 -999 ? >VAL~C 51 58.44 -0.44 -26.74 60.60 -0.37 -26.88 59.52 -0.40 -26.81 3 0 1000.00 -999 ? >GLU~C 52 56.23 -4.03 -29.43 57.72 -3.81 -30.91 56.97 -3.92 -30.17 2 0 1000.00 -999 ? >LYS~C 53 53.09 0.88 -28.49 48.05 2.21 -29.46 50.57 1.55 -28.98 2 0 1000.00 -999 ? >LEU~C 54 56.91 3.69 -27.44 58.20 5.42 -27.22 57.56 4.55 -27.33 3 0 1000.00 -999 ? >LYS~C 55 56.98 2.78 -31.75 60.76 -2.31 -31.67 58.87 0.24 -31.71 2 0 1000.00 -999 ? >GLU~C 56 50.94 1.92 -32.98 49.43 0.74 -32.09 50.18 1.33 -32.54 2 0 1000.00 -999 ? >LEU~C 57 52.57 6.44 -30.28 50.74 6.15 -29.16 51.65 6.30 -29.72 3 0 1000.00 -999 ? >LEU~C 58 57.31 7.36 -32.78 58.56 7.97 -31.12 57.93 7.67 -31.95 3 0 1000.00 -999 ? >ARG~C 59 56.33 2.84 -36.72 59.08 2.60 -35.35 57.70 2.72 -36.04 2 0 1000.00 -999 ? >SER~C 60 51.14 7.00 -36.22 49.07 5.74 -36.00 50.11 6.37 -36.11 2 0 1000.00 -999 ? >GLN~C 61 51.10 10.59 -32.63 51.67 10.79 -30.56 51.38 10.69 -31.59 2 0 1000.00 -999 ? >SER.C 62 54.65 11.24 -37.65 53.03 11.14 -39.45 53.84 11.19 -38.55 2 0 1000.00 -999 ? >ILE~C 63 56.59 12.88 -33.75 55.51 12.89 -32.78 56.05 12.88 -33.26 3 0 1000.00 -999 ? >LEU~C 64 60.00 8.92 -36.88 59.08 6.98 -37.08 59.54 7.95 -36.98 3 0 1000.00 -999 ? >ASP~C 65 62.63 13.37 -37.56 60.81 14.41 -37.79 61.72 13.89 -37.67 2 0 1000.00 -999 ? >ALA~C 66 61.56 14.59 -33.40 60.15 15.11 -33.13 60.86 14.85 -33.26 2 0 1000.00 -999 ? >ALA~C 67 61.82 11.49 -31.20 60.94 10.26 -31.38 61.38 10.88 -31.29 2 0 1000.00 -999 ? >ARG~C 68 67.42 9.01 -34.35 69.94 7.30 -34.71 68.68 8.16 -34.53 2 0 1000.00 -999 ? >MET?C 69 66.54 13.75 -31.69 65.90 17.85 -32.46 66.22 15.80 -32.08 2 0 1000.00 -999 ? >VAL~C 70 65.40 13.52 -28.07 63.56 14.10 -27.03 64.48 13.81 -27.55 3 0 1000.00 -999 ? >LEU~C 71 66.12 8.80 -28.71 64.21 7.85 -28.46 65.16 8.32 -28.58 3 0 1000.00 -999 ? >GLU~C 72 70.49 10.08 -31.37 71.51 10.56 -33.16 71.00 10.32 -32.26 2 0 1000.00 -999 ? >ALA.C 79 71.02 3.51 -22.56 70.75 3.17 -21.10 70.88 3.34 -21.83 2 0 1000.00 -999 ? >THR^C 80 68.90 6.63 -23.04 67.68 7.15 -24.75 68.29 6.89 -23.90 2 0 1000.00 -999 ? >LYS^C 81 66.65 8.67 -20.75 70.78 11.12 -16.61 68.72 9.89 -18.68 2 0 1000.00 -999 ? >PHE^C 82 62.92 9.88 -23.47 61.53 7.53 -24.11 62.22 8.70 -23.79 3 0 1000.00 -999 ? >TYR^C 83 61.56 13.89 -18.29 62.96 13.74 -15.86 62.26 13.81 -17.08 3 0 1000.00 -999 ? >LEU^C 84 56.50 11.02 -21.98 56.80 9.61 -23.58 56.65 10.32 -22.78 3 0 1000.00 -999 ? >ASN~C 85 54.02 16.00 -22.16 52.58 17.34 -21.37 53.30 16.67 -21.76 2 0 1000.00 -999 ? >LYS~C 86 52.02 13.37 -18.70 52.26 13.84 -12.76 52.14 13.61 -15.73 2 0 1000.00 -999 ? >GLN~C 87 49.29 17.38 -18.35 48.24 16.36 -16.76 48.76 16.87 -17.56 2 0 1000.00 -999 ? >ALA~C 88 49.61 14.41 -23.51 50.83 14.77 -24.37 50.22 14.59 -23.94 2 0 1000.00 -999 ? >ALA~C 89 50.14 10.77 -22.54 51.20 10.23 -21.56 50.67 10.50 -22.05 2 0 1000.00 -999 ? >TYR~C 90 44.99 11.68 -19.14 42.55 10.95 -17.98 43.77 11.31 -18.56 3 0 1000.00 -999 ? >VAL~C 91 44.88 11.52 -24.00 44.80 13.71 -24.24 44.84 12.62 -24.13 3 0 1000.00 -999 ? >GLY.C 92 47.04 8.93 -25.75 47.24 9.68 -25.76 47.14 9.31 -25.76 1 0 1000.00 -999 ? >ALA.C 93 49.71 11.20 -27.24 49.26 12.63 -27.59 49.48 11.92 -27.42 2 0 1000.00 -999 ? >VAL.C 94 53.52 11.12 -27.19 54.91 9.57 -27.83 54.21 10.35 -27.51 3 0 1000.00 -999 ? >ASN.C 95 53.99 15.48 -25.94 54.54 17.52 -26.12 54.27 16.50 -26.03 2 0 1000.00 -999 ? >PHE.C 96 59.71 14.05 -26.82 59.69 11.55 -28.09 59.70 12.80 -27.45 3 0 1000.00 -999 ? >ASP.C 97 57.75 20.38 -25.02 55.74 20.96 -24.79 56.75 20.67 -24.90 2 0 1000.00 -999 ? >GLY.C 102 57.69 16.86 -14.24 57.07 16.74 -14.81 57.38 16.80 -14.52 1 0 1000.00 -999 ? >GLY.C 103 56.46 14.30 -16.75 56.68 14.05 -16.02 56.57 14.17 -16.38 1 0 1000.00 -999 ? >ILE^C 104 56.07 9.68 -18.05 55.25 9.08 -17.07 55.66 9.38 -17.56 3 0 1000.00 -999 ? >PHE^C 105 62.75 9.14 -15.48 65.39 8.22 -15.63 64.07 8.68 -15.56 3 0 1000.00 -999 ? >VAL^C 106 61.60 6.97 -19.18 60.22 6.51 -20.81 60.91 6.74 -20.00 3 0 1000.00 -999 ? >LYS^C 107 64.90 5.15 -19.43 68.86 7.00 -17.76 66.88 6.07 -18.60 2 0 1000.00 -999 ? >ILE^C 108 65.21 2.73 -23.59 64.44 2.95 -23.76 64.82 2.84 -23.67 3 0 1000.00 -999 ? >LEU^C 109 69.12 0.56 -19.90 68.47 -0.48 -18.14 68.80 0.04 -19.02 3 0 1000.00 -999 ? >ALA.C 110 70.11 -2.01 -23.74 70.82 -1.65 -25.03 70.46 -1.83 -24.38 2 0 1000.00 -999 ? >ASP.C 111 70.96 -6.52 -22.16 71.19 -7.34 -24.10 71.08 -6.93 -23.13 2 0 1000.00 -999 ? >GLU.C 112 75.49 -8.07 -21.18 76.38 -9.29 -19.71 75.94 -8.68 -20.45 2 0 1000.00 -999 ? >ASN.C 113 74.68 -9.06 -25.43 76.00 -10.20 -24.22 75.34 -9.63 -24.83 2 0 1000.00 -999 ? >GLU.C 114 70.84 -5.91 -27.22 68.78 -5.47 -27.15 69.81 -5.69 -27.18 2 0 1000.00 -999 ? >ASP~C 115 74.60 -1.12 -30.00 75.22 0.88 -30.32 74.91 -0.12 -30.16 2 0 1000.00 -999 ? >ILE~C 116 71.89 2.49 -26.38 71.29 3.75 -26.85 71.59 3.12 -26.62 3 0 1000.00 -999 ? >MET?C 117 71.94 3.24 -30.81 72.44 6.31 -32.09 72.19 4.77 -31.45 2 0 1000.00 -999 ? >LYS~C 118 70.63 0.22 -32.72 74.67 -4.24 -32.60 72.65 -2.01 -32.66 2 0 1000.00 -999 ? >ILE~C 119 67.75 0.19 -28.76 67.84 -0.57 -28.50 67.79 -0.19 -28.63 3 0 1000.00 -999 ? >ILE~C 120 68.37 5.04 -30.93 68.80 6.37 -30.44 68.59 5.70 -30.69 3 0 1000.00 -999 ? >LYS~C 121 67.12 3.31 -34.84 73.26 3.64 -36.39 70.19 3.47 -35.61 2 0 1000.00 -999 ? >ASP~C 122 64.80 -0.76 -33.63 63.25 -2.18 -33.91 64.03 -1.47 -33.77 2 0 1000.00 -999 ? >ILE~C 123 62.83 3.33 -30.92 62.63 3.32 -29.52 62.73 3.32 -30.22 3 0 1000.00 -999 ? >ALA~C 124 63.05 6.22 -34.18 63.47 7.41 -33.32 63.26 6.81 -33.75 2 0 1000.00 -999 ? >PRO.C 125 62.47 3.68 -37.64 63.73 5.46 -37.15 63.10 4.57 -37.39 3 0 1000.00 -999 ? >LEU.D 2 64.58 52.98 41.85 63.70 51.86 40.21 64.14 52.42 41.03 3 0 1000.00 -999 ? >GLU^D 3 58.47 56.30 43.26 57.71 56.98 45.09 58.09 56.64 44.18 2 0 1000.00 -999 ? >VAL^D 4 58.31 55.20 39.08 58.50 53.67 37.53 58.41 54.44 38.31 3 0 1000.00 -999 ? >ILE^D 5 55.95 59.42 38.83 55.37 59.65 40.14 55.66 59.54 39.48 3 0 1000.00 -999 ? >ILE^D 6 52.48 55.60 36.16 52.55 54.23 35.71 52.51 54.91 35.93 3 0 1000.00 -999 ? >LYS^D 7 50.27 59.27 34.43 51.40 61.96 39.36 50.84 60.62 36.90 2 0 1000.00 -999 ? >ALA^D 8 47.84 58.60 31.57 47.87 57.12 31.24 47.85 57.86 31.40 2 0 1000.00 -999 ? >LYS^D 9 44.74 60.50 30.55 47.27 65.38 29.25 46.00 62.94 29.90 2 0 1000.00 -999 ? >VAL^D 10 41.46 59.06 29.41 40.45 57.54 30.59 40.95 58.30 30.00 3 0 1000.00 -999 ? >LYS.D 11 39.47 60.44 26.50 43.40 62.78 26.00 41.43 61.61 26.25 2 0 1000.00 -999 ? >PRO.D 12 35.84 62.70 26.08 36.35 60.54 26.20 36.10 61.62 26.14 3 0 1000.00 -999 ? >THR.D 13 35.72 57.49 23.69 36.25 58.34 21.74 35.98 57.92 22.72 2 0 1000.00 -999 ? >GLU.D 14 40.46 56.41 25.13 42.37 56.86 25.86 41.42 56.64 25.49 2 0 1000.00 -999 ? >ASP~D 15 37.22 51.52 28.14 36.40 50.36 29.70 36.81 50.94 28.92 2 0 1000.00 -999 ? >LYS~D 16 39.30 54.09 31.64 35.75 55.53 36.66 37.52 54.81 34.15 2 0 1000.00 -999 ? >TYR~D 17 37.79 50.16 34.50 36.50 51.40 36.67 37.15 50.78 35.58 3 0 1000.00 -999 ? >LYS~D 18 41.28 49.51 29.58 37.45 48.14 24.82 39.36 48.82 27.20 2 0 1000.00 -999 ? >VAL~D 19 43.80 52.30 30.13 43.82 54.44 29.76 43.81 53.37 29.94 3 0 1000.00 -999 ? >LYS~D 20 44.29 51.01 33.68 42.31 48.69 39.13 43.30 49.85 36.41 2 0 1000.00 -999 ? >LYS~D 21 44.96 47.56 32.26 43.30 42.53 28.74 44.13 45.05 30.50 2 0 1000.00 -999 ? >ALA~D 22 47.46 49.10 29.81 47.21 50.32 28.93 47.33 49.71 29.37 2 0 1000.00 -999 ? >ILE~D 23 48.87 51.59 33.72 48.86 52.88 34.34 48.87 52.24 34.03 3 0 1000.00 -999 ? >LEU~D 24 48.03 46.76 35.32 47.23 47.64 37.14 47.63 47.20 36.23 3 0 1000.00 -999 ? >ASN~D 25 50.19 45.28 30.35 48.31 44.35 29.95 49.25 44.81 30.15 2 0 1000.00 -999 ? >ILE~D 26 54.26 48.33 31.34 54.07 48.32 30.51 54.17 48.32 30.93 3 0 1000.00 -999 ? >PHE~D 27 54.91 50.27 35.33 56.80 51.59 33.74 55.86 50.93 34.53 3 0 1000.00 -999 ? >PRO.D 28 53.46 43.85 36.32 52.43 45.59 37.28 52.95 44.72 36.80 3 0 1000.00 -999 ? >LYS.D 29 52.88 46.37 41.18 54.60 41.56 39.59 53.74 43.97 40.39 2 0 1000.00 -999 ? >ALA.D 30 51.67 49.90 40.49 51.51 50.50 39.10 51.59 50.20 39.79 2 0 1000.00 -999 ? >LYS^D 31 49.15 51.41 42.88 52.11 49.95 48.36 50.63 50.68 45.62 2 0 1000.00 -999 ? >LEU^D 32 46.69 53.20 39.30 48.24 52.50 37.97 47.47 52.85 38.64 3 0 1000.00 -999 ? >THR^D 33 44.28 56.29 41.51 45.33 57.43 43.05 44.81 56.86 42.28 2 0 1000.00 -999 ? >PHE^D 34 40.04 57.44 37.13 38.79 58.61 34.90 39.42 58.02 36.01 3 0 1000.00 -999 ? >ILE^D 35 42.26 62.43 38.74 43.68 62.81 38.49 42.97 62.62 38.62 3 0 1000.00 -999 ? >GLU^D 36 35.73 60.48 37.58 33.70 60.28 38.13 34.72 60.38 37.85 2 0 1000.00 -999 ? >LYS.D 37 37.09 65.19 35.24 43.06 66.44 33.48 40.07 65.82 34.36 2 0 1000.00 -999 ? >ASP.D 38 33.69 68.10 33.38 33.40 68.89 35.31 33.55 68.49 34.35 2 0 1000.00 -999 ? >ASN.D 39 32.99 66.29 29.20 32.02 68.15 29.58 32.51 67.22 29.39 2 0 1000.00 -999 ? >GLU.D 40 31.83 60.43 30.18 30.78 59.35 28.71 31.30 59.89 29.45 2 0 1000.00 -999 ? >PHE.D 41 38.02 64.79 28.93 38.02 65.68 26.27 38.02 65.24 27.60 3 0 1000.00 -999 ? >GLY^D 42 39.97 61.52 33.17 40.43 61.65 32.49 40.20 61.59 32.83 1 0 1000.00 -999 ? >GLU^D 43 45.79 61.75 33.93 46.89 63.55 34.09 46.34 62.65 34.01 2 0 1000.00 -999 ? >TRP^D 44 43.55 55.51 33.86 41.92 53.79 37.01 42.74 54.65 35.43 3 0 1000.00 -999 ? >GLU^D 45 47.55 60.95 38.61 47.84 62.60 39.89 47.69 61.77 39.25 2 0 1000.00 -999 ? >GLY^D 46 50.28 55.87 40.03 50.79 56.43 39.76 50.54 56.15 39.89 1 0 1000.00 -999 ? >LYS^D 47 53.57 54.87 41.54 52.12 58.16 45.12 52.84 56.51 43.33 2 0 1000.00 -999 ? >THR^D 48 55.70 51.75 41.89 56.06 50.46 40.18 55.88 51.10 41.04 2 0 1000.00 -999 ? >LYS.D 49 59.18 50.80 43.04 61.24 53.99 46.89 60.21 52.40 44.97 2 0 1000.00 -999 ? >SER.D 50 59.27 47.76 40.76 58.67 45.43 40.42 58.97 46.60 40.59 2 0 1000.00 -999 ? >VAL~D 51 60.44 47.69 37.13 61.83 49.36 37.20 61.14 48.53 37.16 3 0 1000.00 -999 ? >GLU~D 52 60.87 42.85 39.08 60.11 41.27 40.26 60.49 42.06 39.67 2 0 1000.00 -999 ? >LYS~D 53 58.25 43.58 33.95 54.56 39.41 33.81 56.41 41.50 33.88 2 0 1000.00 -999 ? >LEU~D 54 59.79 47.99 32.63 60.14 49.72 31.38 59.96 48.85 32.01 3 0 1000.00 -999 ? >LYS~D 55 63.13 45.07 32.25 66.10 46.16 37.81 64.61 45.61 35.03 2 0 1000.00 -999 ? >GLU~D 56 60.31 39.63 31.18 58.59 38.76 32.03 59.45 39.19 31.60 2 0 1000.00 -999 ? >LEU~D 57 58.75 44.10 28.28 56.74 43.41 28.66 57.75 43.75 28.47 3 0 1000.00 -999 ? >LEU~D 58 63.79 46.21 27.83 63.29 48.26 28.26 63.54 47.24 28.05 3 0 1000.00 -999 ? >ARG~D 59 67.17 39.88 28.99 65.12 40.07 31.29 66.14 39.98 30.14 2 0 1000.00 -999 ? >SER~D 60 62.10 39.89 25.25 60.92 38.82 27.08 61.51 39.36 26.16 2 0 1000.00 -999 ? >GLN~D 61 59.33 43.48 23.26 58.17 45.22 23.68 58.75 44.35 23.47 2 0 1000.00 -999 ? >SER~D 62 65.32 43.13 21.85 65.61 40.86 21.00 65.47 42.00 21.42 2 0 1000.00 -999 ? >ILE~D 63 63.67 47.53 22.01 62.21 47.36 22.00 62.94 47.45 22.01 3 0 1000.00 -999 ? >LEU~D 64 68.68 46.49 25.32 68.28 44.83 26.67 68.48 45.66 26.00 3 0 1000.00 -999 ? >ASP~D 65 70.12 49.52 21.17 68.75 48.33 20.06 69.43 48.93 20.61 2 0 1000.00 -999 ? >ALA~D 66 66.40 51.83 21.71 65.18 51.22 21.05 65.79 51.52 21.38 2 0 1000.00 -999 ? >ALA~D 67 65.34 51.81 25.36 65.15 50.54 26.19 65.24 51.17 25.78 2 0 1000.00 -999 ? >ARG~D 68 71.05 51.99 28.54 73.27 53.77 29.70 72.16 52.88 29.12 2 0 1000.00 -999 ? >MET?D 69 68.72 55.90 24.17 70.02 55.52 20.08 69.37 55.71 22.12 2 0 1000.00 -999 ? >VAL~D 70 65.19 56.96 25.07 63.27 56.40 24.23 64.23 56.68 24.65 3 0 1000.00 -999 ? >LEU~D 71 66.23 55.47 29.61 64.70 54.07 30.20 65.46 54.77 29.90 3 0 1000.00 -999 ? >GLU~D 72 70.74 56.77 28.45 72.65 56.05 27.85 71.69 56.41 28.15 2 0 1000.00 -999 ? >LYS~D 73 67.49 61.24 26.09 63.51 60.45 21.92 65.50 60.84 24.01 2 0 1000.00 -999 ? >GLY~D 74 64.90 62.39 28.65 65.57 61.99 28.91 65.23 62.19 28.78 1 0 1000.00 -999 ? >MET?D 75 67.36 62.27 31.53 70.96 60.21 32.48 69.16 61.24 32.01 2 0 1000.00 -999 ? >THR.D 76 67.66 65.12 34.03 65.58 65.37 34.62 66.62 65.24 34.33 2 0 1000.00 -999 ? >GLU.D 77 69.30 67.88 38.40 71.34 68.29 38.83 70.32 68.08 38.61 2 0 1000.00 -999 ? >ASN.D 78 68.62 62.29 40.73 70.50 63.03 41.44 69.56 62.66 41.08 2 0 1000.00 -999 ? >ALA.D 79 65.64 61.17 36.98 64.45 61.95 37.56 65.04 61.56 37.27 2 0 1000.00 -999 ? >THR^D 80 64.40 60.39 33.48 64.73 58.53 32.44 64.57 59.46 32.96 2 0 1000.00 -999 ? >LYS^D 81 61.04 60.79 31.77 62.29 66.03 33.21 61.66 63.41 32.49 2 0 1000.00 -999 ? >PHE^D 82 60.38 56.77 29.25 60.14 54.58 30.99 60.26 55.68 30.12 3 0 1000.00 -999 ? >TYR^D 83 55.44 60.35 26.75 55.04 62.87 27.91 55.24 61.61 27.33 3 0 1000.00 -999 ? >LEU^D 84 54.88 53.51 27.43 56.45 52.34 28.35 55.66 52.92 27.89 3 0 1000.00 -999 ? >ASN~D 85 52.80 53.06 22.29 51.19 53.15 20.92 52.00 53.11 21.61 2 0 1000.00 -999 ? >LYS~D 86 49.17 53.17 25.31 45.57 57.47 26.87 47.37 55.32 26.09 2 0 1000.00 -999 ? >GLN~D 87 46.71 52.61 21.20 44.94 52.53 22.42 45.82 52.57 21.81 2 0 1000.00 -999 ? >ALA~D 88 50.91 48.60 22.67 52.34 49.02 22.32 51.62 48.81 22.50 2 0 1000.00 -999 ? >ALA~D 89 50.91 48.53 26.48 50.88 49.75 27.40 50.89 49.14 26.94 2 0 1000.00 -999 ? >TYR~D 90 44.84 47.21 25.76 42.38 45.94 26.19 43.61 46.57 25.97 3 0 1000.00 -999 ? >VAL.D 91 48.71 44.15 24.53 48.46 44.66 22.41 48.59 44.40 23.47 3 0 1000.00 -999 ? >GLY.D 92 51.81 43.76 26.72 51.82 44.15 26.05 51.81 43.96 26.39 1 0 1000.00 -999 ? >ALA.D 93 54.24 45.44 24.32 53.96 45.42 22.83 54.10 45.43 23.57 2 0 1000.00 -999 ? >VAL.D 94 56.73 48.22 24.99 58.22 48.35 26.59 57.47 48.28 25.79 3 0 1000.00 -999 ? >ASN.D 95 55.57 50.92 21.47 55.95 51.88 19.62 55.76 51.40 20.54 2 0 1000.00 -999 ? >PHE.D 96 60.30 53.81 24.04 61.42 52.02 25.87 60.86 52.92 24.96 3 0 1000.00 -999 ? >ASP.D 97 55.42 56.00 19.19 56.97 55.41 17.88 56.20 55.70 18.54 2 0 1000.00 -999 ? >GLY.D 102 48.42 60.51 24.73 48.58 59.73 24.53 48.50 60.12 24.63 1 0 1000.00 -999 ? >GLY.D 103 50.48 57.51 25.71 50.01 57.93 26.22 50.24 57.72 25.96 1 0 1000.00 -999 ? >ILE^D 104 51.85 55.02 29.59 50.58 54.70 30.11 51.21 54.86 29.85 3 0 1000.00 -999 ? >PHE^D 105 54.38 61.33 31.97 56.39 62.66 33.41 55.38 61.99 32.69 3 0 1000.00 -999 ? >VAL^D 106 56.53 57.59 32.89 56.78 55.40 32.66 56.65 56.50 32.77 3 0 1000.00 -999 ? >LYS^D 107 59.13 59.14 35.19 61.43 63.88 36.25 60.28 61.51 35.72 2 0 1000.00 -999 ? >ILE^D 108 62.72 56.37 36.46 62.99 54.97 36.18 62.85 55.67 36.32 3 0 1000.00 -999 ? >LEU^D 109 62.60 60.28 40.76 60.48 60.25 41.16 61.54 60.26 40.96 3 0 1000.00 -999 ? >ILE~D 119 68.51 53.76 37.84 67.39 53.99 38.77 67.95 53.88 38.31 3 0 1000.00 -999 ? >ILE~D 120 69.64 54.52 32.63 69.31 55.62 31.75 69.48 55.07 32.19 3 0 1000.00 -999 ? >LYS~D 121 72.12 50.83 32.68 77.43 54.22 33.27 74.78 52.52 32.98 2 0 1000.00 -999 ? >ASP~D 122 70.09 48.55 36.42 71.61 49.61 37.43 70.85 49.08 36.93 2 0 1000.00 -999 ? >ILE~D 123 66.06 49.65 33.35 65.66 49.67 34.08 65.86 49.66 33.72 3 0 1000.00 -999 ? >ALA~D 124 68.64 48.45 29.83 68.28 49.66 28.95 68.46 49.06 29.39 2 0 1000.00 -999 ? >PRO.D 125 70.76 45.26 31.66 71.20 46.65 29.99 70.98 45.96 30.83 3 0 1000.00 -999 ?