REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 10-JUN-08 3DEX COMPND SAV_2001; COMPND 3 CHAIN: A, B, C, D, E, F, G, H; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES AVERMITILIS; SOURCE 3 ORGANISM_TAXID: 33903; SOURCE 4 STRAIN: MA-4680; SOURCE 5 GENE: SAV2001, SAV_2001; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)+MAGIC; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PET21; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: BL21 AUTHOR F.FOROUHAR,H.NEELY,J.SEETHARAMAN,H.JANJUA,Y.FANG,R.XIAO, AUTHOR 2 K.CUNNINGHAM,L.-C.MA,L.A.OWEN,C.X.CHEN,T.B.ACTON, AUTHOR 3 G.T.MONTELIONE,J.F.HUNT,L.TONG,NORTHEAST STRUCTURAL AUTHOR 4 GENOMICS CONSORTIUM (NESG) SSBOND 1 CYS A 20 CYS A 23 1555 1555 2.06 >HIS.A 11 33.57 121.71 18.58 34.27 120.44 17.07 33.92 121.08 17.82 3 0 1000.00 -999 ? >THR.A 12 32.15 126.67 22.00 33.42 128.37 22.43 32.79 127.52 22.22 2 0 1000.00 -999 ? >HIS^A 13 31.19 130.59 19.36 32.42 131.92 20.43 31.80 131.26 19.90 3 0 1000.00 -999 ? >ARG^A 14 23.00 126.32 19.96 20.01 125.91 19.51 21.51 126.12 19.73 2 0 1000.00 -999 ? >VAL^A 15 24.55 128.55 15.32 25.61 129.12 13.49 25.08 128.84 14.41 3 0 1000.00 -999 ? >GLN^A 16 18.56 128.29 15.49 17.35 128.86 17.17 17.95 128.58 16.33 2 0 1000.00 -999 ? >ILE^A 17 19.62 127.89 9.97 20.31 127.90 8.73 19.97 127.89 9.35 3 0 1000.00 -999 ? >GLU^A 18 13.13 129.79 12.49 12.24 131.22 13.78 12.68 130.51 13.14 2 0 1000.00 -999 ? >TYR^A 19 14.05 126.04 7.38 13.45 123.48 8.34 13.75 124.76 7.86 3 0 1000.00 -999 ? >CSS^A 20 10.03 128.83 6.67 7.82 129.59 5.02 8.92 129.21 5.85 2 0 1000.00 -999 ? >THR.A 21 8.78 125.27 6.40 7.45 124.17 7.71 8.12 124.72 7.06 2 0 1000.00 -999 ? >GLN.A 22 4.06 126.84 6.02 3.18 124.89 6.27 3.62 125.87 6.14 2 0 1000.00 -999 ? >CSS.A 23 7.96 127.98 1.73 7.92 130.49 3.17 7.94 129.24 2.45 2 0 1000.00 -999 ? >ARG.A 24 7.70 122.37 -0.46 7.45 119.82 1.24 7.58 121.10 0.39 2 0 1000.00 -999 ? >TRP~A 25 12.43 128.68 0.62 11.71 132.16 2.28 12.07 130.42 1.45 3 0 1000.00 -999 ? >LEU~A 26 13.76 121.92 4.25 14.47 120.36 5.56 14.11 121.14 4.90 3 0 1000.00 -999 ? >PRO~A 27 15.04 122.90 -0.24 16.26 122.60 1.59 15.65 122.75 0.68 3 0 1000.00 -999 ? >ARG~A 28 16.26 129.16 0.90 14.96 130.25 -1.66 15.61 129.71 -0.38 2 0 1000.00 -999 ? >ALA~A 29 18.63 125.93 5.01 17.47 125.65 5.93 18.05 125.79 5.47 2 0 1000.00 -999 ? >ALA~A 30 20.39 122.56 4.81 19.78 121.31 4.21 20.09 121.93 4.51 2 0 1000.00 -999 ? >TRP~A 31 24.65 124.94 -0.14 23.98 128.81 -0.16 24.31 126.87 -0.15 3 0 1000.00 -999 ? >LEU~A 32 22.76 128.00 4.83 23.51 129.95 5.42 23.13 128.98 5.13 3 0 1000.00 -999 ? >ALA~A 33 24.21 124.60 7.31 23.20 123.57 7.79 23.71 124.09 7.55 2 0 1000.00 -999 ? >GLN~A 34 27.29 120.72 3.82 26.71 119.64 2.11 27.00 120.18 2.96 2 0 1000.00 -999 ? >GLU~A 35 27.39 126.78 2.00 28.96 126.83 0.57 28.18 126.80 1.28 2 0 1000.00 -999 ? >LEU~A 36 27.64 127.71 8.56 26.78 129.66 8.32 27.21 128.68 8.44 3 0 1000.00 -999 ? >LEU~A 37 28.76 122.57 9.39 27.70 122.05 11.19 28.23 122.31 10.29 3 0 1000.00 -999 ? >THR~A 38 32.41 123.18 6.79 32.48 123.34 4.65 32.45 123.26 5.72 2 0 1000.00 -999 ? >THR~A 39 33.92 126.63 7.34 33.74 128.49 6.24 33.83 127.56 6.79 2 0 1000.00 -999 ? >PHE~A 40 32.55 129.16 10.89 32.71 131.58 9.51 32.63 130.37 10.20 3 0 1000.00 -999 ? >GLU.A 41 35.50 122.12 10.81 36.60 120.37 11.28 36.05 121.25 11.04 2 0 1000.00 -999 ? >THR.A 42 36.35 123.79 14.59 38.18 124.79 13.96 37.26 124.29 14.27 2 0 1000.00 -999 ? >GLU.A 43 36.17 128.60 15.46 37.07 127.82 13.68 36.62 128.21 14.57 2 0 1000.00 -999 ? >LEU^A 44 30.13 125.39 15.13 29.44 127.16 14.11 29.78 126.27 14.62 3 0 1000.00 -999 ? >THR^A 45 29.70 123.10 19.06 28.43 123.46 20.80 29.06 123.28 19.93 2 0 1000.00 -999 ? >GLU^A 46 24.88 122.48 18.72 23.44 121.29 19.74 24.16 121.88 19.23 2 0 1000.00 -999 ? >LEU^A 47 25.02 124.12 12.84 24.22 125.04 11.10 24.62 124.58 11.97 3 0 1000.00 -999 ? >ALA^A 48 20.64 123.63 14.52 20.04 123.81 15.91 20.34 123.72 15.21 2 0 1000.00 -999 ? >LEU^A 49 17.78 122.90 10.78 19.11 122.80 9.08 18.45 122.85 9.93 3 0 1000.00 -999 ? >LYS^A 50 14.53 125.18 13.40 13.33 126.18 18.24 13.93 125.68 15.82 2 0 1000.00 -999 ? >PRO^A 51 11.50 122.57 11.70 11.92 124.74 11.74 11.71 123.66 11.72 3 0 1000.00 -999 ? >GLY^A 52 9.72 128.28 11.08 9.36 127.75 10.61 9.54 128.01 10.84 1 0 1000.00 -999 ? >THR.A 53 6.39 129.94 10.31 5.21 131.09 11.70 5.80 130.52 11.01 2 0 1000.00 -999 ? >GLY.A 54 5.98 132.04 7.20 6.54 132.34 7.66 6.26 132.19 7.43 1 0 1000.00 -999 ? >GLY.A 55 8.61 133.70 5.04 8.73 133.35 5.75 8.67 133.53 5.40 1 0 1000.00 -999 ? >VAL.A 56 11.02 133.34 7.94 10.63 133.24 10.08 10.82 133.29 9.01 3 0 1000.00 -999 ? >PHE^A 57 16.16 131.85 5.43 18.27 130.02 5.07 17.21 130.94 5.25 3 0 1000.00 -999 ? >VAL^A 58 17.07 133.90 9.97 16.28 134.45 11.93 16.67 134.18 10.95 3 0 1000.00 -999 ? >VAL^A 59 20.57 132.94 11.08 22.19 132.40 9.75 21.38 132.67 10.42 3 0 1000.00 -999 ? >ARG^A 60 18.38 133.46 17.07 15.49 133.84 16.16 16.94 133.65 16.61 2 0 1000.00 -999 ? >VAL^A 61 24.92 133.01 16.39 26.79 133.29 15.30 25.85 133.15 15.84 3 0 1000.00 -999 ? >ASP.A 62 26.13 133.19 20.67 27.83 131.98 20.45 26.98 132.58 20.56 2 0 1000.00 -999 ? >ASP.A 63 20.97 133.64 21.90 20.45 131.78 22.79 20.71 132.71 22.35 2 0 1000.00 -999 ? >GLU^A 64 23.32 138.20 20.16 25.25 138.93 20.68 24.28 138.56 20.42 2 0 1000.00 -999 ? >VAL^A 65 20.44 137.28 15.10 18.87 138.62 14.41 19.66 137.95 14.76 3 0 1000.00 -999 ? >VAL^A 66 23.15 137.82 12.48 25.17 137.07 12.67 24.16 137.45 12.58 3 0 1000.00 -999 ? >TRP^A 67 20.20 136.60 6.30 23.02 138.39 4.24 21.61 137.50 5.27 3 0 1000.00 -999 ? >ASP^A 68 16.72 139.19 9.48 14.61 138.93 9.57 15.66 139.06 9.52 2 0 1000.00 -999 ? >ARG~A 69 13.64 135.33 2.91 11.33 137.17 3.72 12.49 136.25 3.31 2 0 1000.00 -999 ? >ARG~A 70 11.90 140.87 7.96 12.15 141.35 10.97 12.02 141.11 9.46 2 0 1000.00 -999 ? >GLU~A 71 17.53 143.46 8.02 16.83 144.87 9.43 17.18 144.17 8.73 2 0 1000.00 -999 ? >GLN~A 72 20.03 141.50 6.47 21.57 140.85 7.75 20.80 141.17 7.11 2 0 1000.00 -999 ? >GLY~A 73 17.75 139.31 1.49 18.12 139.05 2.13 17.93 139.18 1.81 1 0 1000.00 -999 ? >PHE.A 74 19.53 134.02 -1.19 20.36 131.35 -1.20 19.95 132.68 -1.19 3 0 1000.00 -999 ? >PRO.A 75 20.44 132.63 2.95 21.16 134.61 2.28 20.80 133.62 2.62 3 0 1000.00 -999 ? >GLU~A 76 26.10 135.84 -1.74 28.15 136.01 -1.19 27.12 135.93 -1.46 2 0 1000.00 -999 ? >PRO~A 77 27.58 131.85 -0.81 26.85 132.69 1.12 27.22 132.27 0.16 3 0 1000.00 -999 ? >THR~A 78 30.24 134.83 1.61 31.65 135.52 0.13 30.94 135.18 0.87 2 0 1000.00 -999 ? >ALA~A 79 28.29 137.72 3.16 27.02 138.30 2.56 27.66 138.01 2.86 2 0 1000.00 -999 ? >VAL~A 80 26.80 135.52 5.88 25.64 133.66 5.87 26.22 134.59 5.88 3 0 1000.00 -999 ? >LYS~A 81 30.06 133.66 6.51 32.09 129.43 2.57 31.08 131.54 4.54 2 0 1000.00 -999 ? >ARG~A 82 33.75 138.33 4.44 32.24 140.75 3.18 33.00 139.54 3.81 2 0 1000.00 -999 ? >LEU~A 83 27.67 138.34 9.37 27.05 139.92 8.02 27.36 139.13 8.69 3 0 1000.00 -999 ? >VAL~A 84 29.38 134.66 11.40 28.45 132.68 11.12 28.92 133.67 11.26 3 0 1000.00 -999 ? >ARG~A 85 36.20 136.30 10.49 35.88 138.26 8.05 36.04 137.28 9.27 2 0 1000.00 -999 ? >ASP~A 86 32.40 139.51 12.80 32.92 140.17 10.88 32.66 139.84 11.84 2 0 1000.00 -999 ? >ARG~A 87 28.84 138.56 16.20 25.94 139.38 16.84 27.39 138.97 16.52 2 0 1000.00 -999 ? >VAL.A 88 33.92 133.97 16.28 33.05 131.99 16.35 33.49 132.98 16.32 3 0 1000.00 -999 ? >ALA.A 89 36.98 136.06 15.31 37.43 137.23 16.19 37.21 136.64 15.75 2 0 1000.00 -999 ? >HIS.B 13 9.10 115.28 19.74 7.83 114.04 20.86 8.47 114.66 20.30 3 0 1000.00 -999 ? >ARG^B 14 14.96 120.26 22.41 17.41 118.96 23.77 16.18 119.61 23.09 2 0 1000.00 -999 ? >VAL^B 15 16.69 115.43 17.22 16.00 114.17 15.57 16.34 114.80 16.40 3 0 1000.00 -999 ? >GLN^B 16 22.54 116.06 18.41 23.40 116.18 20.36 22.97 116.12 19.38 2 0 1000.00 -999 ? >ILE^B 17 22.65 114.18 13.11 22.22 113.67 11.86 22.43 113.93 12.49 3 0 1000.00 -999 ? >GLU^B 18 28.39 113.70 17.43 28.92 112.90 19.36 28.66 113.30 18.39 2 0 1000.00 -999 ? >TYR^B 19 28.67 115.13 11.16 29.20 117.87 11.16 28.93 116.50 11.16 3 0 1000.00 -999 ? >CYH^B 20 32.62 112.44 12.41 35.09 111.16 11.66 33.86 111.80 12.03 2 0 1000.00 -999 ? >THR.B 21 34.06 115.66 11.06 35.15 117.25 12.08 34.60 116.46 11.57 2 0 1000.00 -999 ? >GLN.B 22 38.70 114.27 12.28 39.56 116.20 11.92 39.13 115.23 12.10 2 0 1000.00 -999 ? >CYH.B 23 35.68 111.41 8.06 35.30 109.63 10.30 35.49 110.52 9.18 2 0 1000.00 -999 ? >ARG.B 24 36.60 115.74 3.96 36.60 118.76 4.55 36.60 117.25 4.26 2 0 1000.00 -999 ? >TRP~B 25 31.47 110.11 6.44 31.72 107.59 9.44 31.60 108.85 7.94 3 0 1000.00 -999 ? >LEU~B 26 29.76 117.72 6.80 28.85 119.60 7.24 29.31 118.66 7.02 3 0 1000.00 -999 ? >PRO~B 27 29.36 115.03 2.91 27.81 115.98 4.18 28.58 115.50 3.55 3 0 1000.00 -999 ? >ARG~B 28 27.67 109.65 6.07 29.44 107.71 4.47 28.55 108.68 5.27 2 0 1000.00 -999 ? >ALA~B 29 24.68 114.14 8.06 25.65 114.79 9.01 25.17 114.46 8.54 2 0 1000.00 -999 ? >ALA~B 30 23.13 117.08 6.23 23.89 118.05 5.34 23.51 117.57 5.78 2 0 1000.00 -999 ? >TRP~B 31 19.82 112.78 1.85 20.36 109.24 3.48 20.09 111.01 2.66 3 0 1000.00 -999 ? >LEU~B 32 20.58 111.97 7.90 19.65 110.37 9.03 20.12 111.17 8.46 3 0 1000.00 -999 ? >ALA~B 33 18.79 115.99 8.52 19.72 117.18 8.77 19.26 116.58 8.64 2 0 1000.00 -999 ? >GLN~B 34 16.64 118.08 3.23 17.57 118.46 1.38 17.11 118.27 2.31 2 0 1000.00 -999 ? >GLU~B 35 16.67 111.76 3.95 15.41 111.14 2.36 16.04 111.45 3.15 2 0 1000.00 -999 ? >LEU~B 36 15.07 113.48 10.16 15.91 111.59 10.86 15.49 112.53 10.51 3 0 1000.00 -999 ? >LEU~B 37 14.00 118.48 8.69 14.74 119.69 10.32 14.37 119.08 9.51 3 0 1000.00 -999 ? >THR~B 38 10.94 116.74 5.86 11.28 115.75 3.98 11.11 116.24 4.92 2 0 1000.00 -999 ? >THR~B 39 9.20 113.71 7.38 9.49 111.57 7.10 9.35 112.64 7.24 2 0 1000.00 -999 ? >PHE~B 40 9.72 112.84 11.84 9.75 110.05 11.48 9.74 111.44 11.66 3 0 1000.00 -999 ? >GLU.B 41 7.13 119.16 8.44 6.04 120.91 7.95 6.59 120.04 8.20 2 0 1000.00 -999 ? >THR.B 42 5.48 119.03 12.30 3.78 117.78 11.77 4.63 118.41 12.03 2 0 1000.00 -999 ? >GLU.B 43 5.28 114.97 14.99 4.80 114.95 12.91 5.04 114.96 13.95 2 0 1000.00 -999 ? >LEU.B 44 11.40 118.04 14.65 12.18 116.06 14.55 11.79 117.05 14.60 3 0 1000.00 -999 ? >THR.B 45 11.11 121.72 17.37 11.98 122.11 19.32 11.55 121.92 18.34 2 0 1000.00 -999 ? >GLU^B 46 15.95 122.32 17.81 17.17 123.87 18.60 16.56 123.09 18.20 2 0 1000.00 -999 ? >LEU^B 47 16.92 118.54 13.15 18.03 117.02 12.11 17.48 117.78 12.63 3 0 1000.00 -999 ? >ALA^B 48 20.88 119.83 15.32 21.21 120.24 16.75 21.04 120.04 16.04 2 0 1000.00 -999 ? >LEU^B 49 24.44 119.14 12.27 23.50 118.56 10.41 23.97 118.85 11.34 3 0 1000.00 -999 ? >LYS^B 50 27.01 118.23 16.16 27.20 119.21 21.15 27.10 118.72 18.65 2 0 1000.00 -999 ? >PRO^B 51 30.45 120.10 14.24 29.92 118.09 15.03 30.19 119.10 14.64 3 0 1000.00 -999 ? >GLY^B 52 32.08 114.69 16.26 32.54 115.00 15.69 32.31 114.84 15.98 1 0 1000.00 -999 ? >THR.B 53 35.43 112.98 16.85 36.26 112.52 18.78 35.84 112.75 17.82 2 0 1000.00 -999 ? >GLY.B 54 36.38 109.86 14.94 35.72 109.74 15.36 36.05 109.80 15.15 1 0 1000.00 -999 ? >GLY.B 55 34.17 107.39 13.12 33.92 107.98 13.60 34.05 107.68 13.36 1 0 1000.00 -999 ? >VAL.B 56 31.24 108.75 15.11 31.18 109.67 17.08 31.21 109.21 16.09 3 0 1000.00 -999 ? >PHE^B 57 26.77 108.93 11.25 24.85 110.39 9.81 25.81 109.66 10.53 3 0 1000.00 -999 ? >VAL^B 58 24.85 108.71 15.95 25.23 109.01 18.08 25.04 108.86 17.01 3 0 1000.00 -999 ? >VAL^B 59 21.27 109.94 15.87 19.98 109.88 14.12 20.63 109.91 15.00 3 0 1000.00 -999 ? >ARG^B 60 22.17 111.85 21.93 25.15 111.26 21.83 23.66 111.55 21.88 2 0 1000.00 -999 ? >VAL^B 61 15.93 111.77 19.81 14.33 111.02 18.54 15.13 111.40 19.18 3 0 1000.00 -999 ? >ASP.B 62 13.88 113.20 23.47 12.30 114.19 22.44 13.09 113.69 22.95 2 0 1000.00 -999 ? >ASP.B 63 18.65 113.47 25.79 19.06 115.57 25.97 18.85 114.52 25.88 2 0 1000.00 -999 ? >GLU^B 64 16.53 108.52 25.52 14.52 107.96 25.89 15.52 108.24 25.71 2 0 1000.00 -999 ? >VAL^B 65 20.41 107.50 21.20 22.02 106.05 21.40 21.22 106.77 21.30 3 0 1000.00 -999 ? >VAL^B 66 18.27 105.87 18.51 16.28 106.57 17.97 17.28 106.22 18.24 3 0 1000.00 -999 ? >TRP^B 67 22.44 104.71 13.07 20.01 102.17 11.31 21.22 103.44 12.19 3 0 1000.00 -999 ? >ASP^B 68 25.10 103.72 17.62 27.15 104.05 18.02 26.12 103.89 17.82 2 0 1000.00 -999 ? >ARG~B 69 29.58 104.85 10.87 31.61 103.55 12.77 30.59 104.20 11.82 2 0 1000.00 -999 ? >ARG~B 70 30.06 101.79 17.88 29.22 102.50 20.73 29.64 102.14 19.30 2 0 1000.00 -999 ? >GLU~B 71 24.43 99.18 17.80 24.76 98.47 19.76 24.59 98.82 18.78 2 0 1000.00 -999 ? >GLN~B 72 22.39 100.33 15.13 20.62 101.34 15.71 21.50 100.83 15.42 2 0 1000.00 -999 ? >GLY~B 73 25.72 100.50 10.31 25.22 100.96 10.69 25.47 100.73 10.50 1 0 1000.00 -999 ? >PHE.B 74 24.70 104.19 5.42 24.00 106.62 4.20 24.35 105.40 4.81 3 0 1000.00 -999 ? >PRO.B 75 23.05 107.08 8.43 22.40 104.96 8.43 22.73 106.02 8.43 3 0 1000.00 -999 ? >GLU~B 76 18.31 102.05 4.34 16.18 102.03 4.48 17.24 102.04 4.41 2 0 1000.00 -999 ? >PRO~B 77 16.83 106.02 3.32 17.13 106.04 5.54 16.98 106.03 4.43 3 0 1000.00 -999 ? >THR~B 78 13.61 104.13 6.14 12.51 102.87 4.81 13.06 103.50 5.47 2 0 1000.00 -999 ? >ALA~B 79 15.10 102.15 9.04 16.44 101.41 8.97 15.77 101.78 9.00 2 0 1000.00 -999 ? >VAL~B 80 16.12 105.28 10.92 17.34 107.03 10.45 16.73 106.15 10.69 3 0 1000.00 -999 ? >LYS~B 81 12.89 107.11 10.13 11.90 109.40 4.54 12.39 108.25 7.34 2 0 1000.00 -999 ? >ARG~B 82 9.47 101.82 9.31 11.10 99.18 9.42 10.28 100.50 9.37 2 0 1000.00 -999 ? >LEU~B 83 14.45 103.99 14.97 15.26 102.07 14.50 14.86 103.03 14.73 3 0 1000.00 -999 ? >VAL~B 84 12.52 108.08 15.05 13.57 109.84 14.20 13.05 108.96 14.63 3 0 1000.00 -999 ? >ARG~B 85 5.79 106.19 12.73 6.66 103.23 12.04 6.23 104.71 12.39 2 0 1000.00 -999 ? >ASP~B 86 9.78 104.10 17.41 9.21 102.48 16.14 9.49 103.29 16.78 2 0 1000.00 -999 ? >ARG~B 87 12.65 106.23 20.22 13.80 103.38 20.15 13.23 104.80 20.19 2 0 1000.00 -999 ? >VAL~B 88 8.34 110.98 18.48 8.84 112.38 16.94 8.59 111.68 17.71 3 0 1000.00 -999 ? >ALA.B 89 4.81 109.76 17.66 3.94 110.98 17.32 4.37 110.37 17.49 2 0 1000.00 -999 ? >PRO.B 90 3.62 105.77 18.84 4.17 106.76 16.92 3.90 106.27 17.88 3 0 1000.00 -999 ? >GLU.B 91 1.11 109.07 14.03 0.81 111.08 13.38 0.96 110.07 13.70 2 0 1000.00 -999 ? >LYS.B 92 2.16 105.55 9.74 1.73 100.36 7.92 1.94 102.95 8.83 2 0 1000.00 -999 ? >THR.C 12 35.14 111.68 -20.21 36.72 110.22 -20.55 35.93 110.95 -20.38 2 0 1000.00 -999 ? >HIS^C 13 34.16 107.35 -17.61 35.44 105.85 -18.32 34.80 106.60 -17.96 3 0 1000.00 -999 ? >ARG^C 14 26.79 111.72 -20.42 23.77 112.19 -19.89 25.28 111.96 -20.15 2 0 1000.00 -999 ? >VAL^C 15 26.86 109.18 -14.66 27.64 108.60 -12.70 27.25 108.89 -13.68 3 0 1000.00 -999 ? >GLN^C 16 20.92 109.36 -15.66 19.97 108.76 -17.48 20.45 109.06 -16.57 2 0 1000.00 -999 ? >ILE^C 17 21.16 109.68 -10.06 21.69 109.66 -8.73 21.42 109.67 -9.40 3 0 1000.00 -999 ? >GLU^C 18 15.17 107.70 -13.53 14.53 106.24 -14.93 14.85 106.97 -14.23 2 0 1000.00 -999 ? >TYR^C 19 15.28 111.41 -8.30 14.72 113.95 -9.35 15.00 112.68 -8.82 3 0 1000.00 -999 ? >CYH^C 20 11.25 108.54 -8.20 8.81 107.71 -6.91 10.03 108.12 -7.55 2 0 1000.00 -999 ? >THR.C 21 9.88 112.06 -8.09 8.71 113.15 -9.56 9.29 112.61 -8.82 2 0 1000.00 -999 ? >GLN.C 22 5.20 110.41 -8.43 4.35 112.33 -8.79 4.78 111.37 -8.61 2 0 1000.00 -999 ? >CYH.C 23 8.47 109.30 -3.62 8.70 106.83 -5.05 8.59 108.07 -4.33 2 0 1000.00 -999 ? >ARG.C 24 7.77 114.87 -1.43 7.72 117.44 -3.14 7.75 116.15 -2.29 2 0 1000.00 -999 ? >TRP~C 25 12.75 108.67 -1.87 12.33 105.19 -3.65 12.54 106.93 -2.76 3 0 1000.00 -999 ? >LEU~C 26 14.43 115.51 -5.19 15.29 117.08 -6.39 14.86 116.30 -5.79 3 0 1000.00 -999 ? >PRO~C 27 15.08 114.44 -0.59 16.55 114.82 -2.22 15.82 114.63 -1.40 3 0 1000.00 -999 ? >ARG~C 28 16.55 108.28 -1.59 14.93 107.13 0.75 15.74 107.71 -0.42 2 0 1000.00 -999 ? >ALA~C 29 19.45 111.60 -5.29 18.42 111.86 -6.35 18.93 111.73 -5.82 2 0 1000.00 -999 ? >ALA~C 30 21.09 114.99 -4.80 20.39 116.22 -4.29 20.74 115.60 -4.54 2 0 1000.00 -999 ? >TRP~C 31 24.64 112.63 0.71 24.05 108.76 0.57 24.34 110.69 0.64 3 0 1000.00 -999 ? >LEU~C 32 23.55 109.58 -4.55 24.41 107.66 -5.02 23.98 108.62 -4.79 3 0 1000.00 -999 ? >ALA~C 33 25.27 113.03 -6.75 24.32 114.05 -7.35 24.79 113.54 -7.05 2 0 1000.00 -999 ? >GLN~C 34 27.73 116.94 -2.81 26.91 118.00 -1.20 27.32 117.47 -2.00 2 0 1000.00 -999 ? >GLU~C 35 27.66 110.86 -1.03 29.01 110.82 0.63 28.34 110.84 -0.20 2 0 1000.00 -999 ? >LEU~C 36 28.90 110.00 -7.49 28.06 108.02 -7.39 28.48 109.01 -7.44 3 0 1000.00 -999 ? >LEU~C 37 30.04 115.16 -8.13 29.20 115.66 -10.05 29.62 115.41 -9.09 3 0 1000.00 -999 ? >THR~C 38 33.28 114.60 -5.03 33.03 114.42 -2.89 33.15 114.51 -3.96 2 0 1000.00 -999 ? >THR~C 39 34.92 111.18 -5.37 34.64 109.33 -4.29 34.78 110.25 -4.83 2 0 1000.00 -999 ? >PHE~C 40 34.12 108.68 -9.11 34.14 106.22 -7.76 34.13 107.45 -8.43 3 0 1000.00 -999 ? >GLU.C 41 36.91 115.77 -8.53 38.04 117.54 -8.81 37.47 116.65 -8.67 2 0 1000.00 -999 ? >THR.C 42 38.32 114.14 -12.16 40.06 113.18 -11.28 39.19 113.66 -11.72 2 0 1000.00 -999 ? >GLU.C 43 38.38 109.34 -13.09 38.97 110.12 -11.21 38.67 109.73 -12.15 2 0 1000.00 -999 ? >LEU^C 44 32.30 112.44 -13.60 31.50 110.65 -12.72 31.90 111.55 -13.16 3 0 1000.00 -999 ? >THR^C 45 32.38 114.77 -17.55 31.37 114.40 -19.44 31.88 114.59 -18.49 2 0 1000.00 -999 ? >GLU^C 46 27.53 115.29 -17.90 26.26 116.47 -19.13 26.90 115.88 -18.51 2 0 1000.00 -999 ? >LEU^C 47 26.88 113.56 -12.11 25.86 112.59 -10.50 26.37 113.08 -11.31 3 0 1000.00 -999 ? >ALA^C 48 22.77 114.01 -14.38 22.35 113.85 -15.84 22.56 113.93 -15.11 2 0 1000.00 -999 ? >LEU^C 49 19.38 114.64 -11.08 20.44 114.76 -9.19 19.91 114.70 -10.14 3 0 1000.00 -999 ? >LYS^C 50 16.61 112.34 -14.18 16.09 111.36 -19.14 16.35 111.85 -16.66 2 0 1000.00 -999 ? >PRO^C 51 13.28 114.89 -12.96 13.78 112.71 -12.94 13.53 113.80 -12.95 3 0 1000.00 -999 ? >GLY^C 52 11.56 109.13 -12.64 11.14 109.64 -12.21 11.35 109.39 -12.42 1 0 1000.00 -999 ? >THR.C 53 8.18 107.40 -12.34 7.23 106.26 -13.91 7.71 106.83 -13.12 2 0 1000.00 -999 ? >GLY.C 54 7.37 105.25 -9.33 8.01 104.97 -9.70 7.69 105.11 -9.52 1 0 1000.00 -999 ? >GLY.C 55 9.70 103.63 -6.84 9.92 103.99 -7.52 9.81 103.81 -7.18 1 0 1000.00 -999 ? >VAL.C 56 12.49 104.04 -9.35 12.44 104.13 -11.53 12.47 104.09 -10.44 3 0 1000.00 -999 ? >PHE^C 57 17.18 105.63 -6.11 19.16 107.47 -5.42 18.17 106.55 -5.77 3 0 1000.00 -999 ? >VAL^C 58 18.81 103.62 -10.45 18.31 103.07 -12.53 18.56 103.35 -11.49 3 0 1000.00 -999 ? >VAL^C 59 22.39 104.68 -11.07 23.79 105.22 -9.49 23.09 104.95 -10.28 3 0 1000.00 -999 ? >ARG^C 60 21.10 104.15 -17.31 18.13 103.70 -16.80 19.62 103.93 -17.05 2 0 1000.00 -999 ? >VAL^C 61 27.46 104.76 -15.69 29.15 104.49 -14.31 28.31 104.62 -15.00 3 0 1000.00 -999 ? >ASP.C 62 29.28 104.65 -19.73 30.94 105.91 -19.25 30.11 105.28 -19.49 2 0 1000.00 -999 ? >ASP.C 63 24.38 104.11 -21.71 23.96 105.98 -22.64 24.17 105.04 -22.17 2 0 1000.00 -999 ? >GLU^C 64 26.54 99.57 -19.70 28.53 98.87 -19.94 27.54 99.22 -19.82 2 0 1000.00 -999 ? >VAL^C 65 22.92 100.39 -15.10 21.30 98.99 -14.63 22.11 99.69 -14.86 3 0 1000.00 -999 ? >VAL^C 66 25.24 99.85 -12.12 27.25 100.63 -12.03 26.25 100.24 -12.07 3 0 1000.00 -999 ? >TRP^C 67 21.41 100.97 -6.40 23.93 99.22 -3.97 22.67 100.09 -5.18 3 0 1000.00 -999 ? >ASP^C 68 18.48 98.35 -10.09 16.40 98.56 -10.47 17.44 98.45 -10.28 2 0 1000.00 -999 ? >ARG~C 69 14.40 102.04 -4.01 12.28 100.18 -5.19 13.34 101.11 -4.60 2 0 1000.00 -999 ? >ARG~C 70 13.53 96.54 -9.30 14.20 96.09 -12.25 13.86 96.32 -10.77 2 0 1000.00 -999 ? >GLU~C 71 19.15 94.07 -8.56 18.71 92.66 -10.08 18.93 93.37 -9.32 2 0 1000.00 -999 ? >GLN~C 72 21.36 96.05 -6.64 23.05 96.78 -7.67 22.20 96.41 -7.15 2 0 1000.00 -999 ? >GLY~C 73 18.33 98.14 -2.03 18.78 98.42 -2.60 18.56 98.28 -2.31 1 0 1000.00 -999 ? >PHE.C 74 19.60 103.44 0.93 20.37 106.13 1.05 19.98 104.78 0.99 3 0 1000.00 -999 ? >PRO.C 75 21.07 104.90 -3.04 21.72 102.93 -2.25 21.40 103.91 -2.65 3 0 1000.00 -999 ? >GLU~C 76 26.05 101.74 2.42 28.17 101.65 2.16 27.11 101.69 2.29 2 0 1000.00 -999 ? >PRO~C 77 27.58 105.76 1.73 27.15 104.94 -0.27 27.37 105.35 0.73 3 0 1000.00 -999 ? >THR~C 78 30.63 102.85 -0.29 31.81 102.18 1.37 31.22 102.51 0.54 2 0 1000.00 -999 ? >ALA~C 79 28.99 99.96 -2.16 27.67 99.33 -1.74 28.33 99.64 -1.95 2 0 1000.00 -999 ? >VAL~C 80 27.84 102.18 -5.01 26.66 104.01 -5.18 27.25 103.09 -5.09 3 0 1000.00 -999 ? >LYS~C 81 31.13 104.08 -5.16 32.45 108.29 -0.94 31.79 106.18 -3.05 2 0 1000.00 -999 ? >ARG~C 82 34.18 99.78 -2.47 32.86 97.01 -1.54 33.52 98.39 -2.00 2 0 1000.00 -999 ? >LEU~C 83 29.27 99.37 -8.39 28.46 97.80 -7.15 28.86 98.58 -7.77 3 0 1000.00 -999 ? >VAL~C 84 31.17 103.11 -10.11 30.17 105.07 -9.92 30.67 104.09 -10.02 3 0 1000.00 -999 ? >ARG~C 85 38.04 102.13 -7.61 37.24 99.64 -5.81 37.64 100.89 -6.70 2 0 1000.00 -999 ? >ASP~C 86 34.36 98.33 -11.05 35.14 97.53 -9.23 34.75 97.93 -10.14 2 0 1000.00 -999 ? >ARG.C 87 30.76 99.93 -13.73 29.81 97.89 -15.77 30.28 98.91 -14.75 2 0 1000.00 -999 ? >VAL.C 88 36.17 103.83 -14.69 35.47 105.88 -14.70 35.82 104.86 -14.69 3 0 1000.00 -999 ? >THR.D 12 11.65 117.42 -22.35 10.60 118.35 -24.00 11.12 117.88 -23.18 2 0 1000.00 -999 ? >HIS^D 13 12.43 122.59 -21.83 11.00 123.67 -22.93 11.71 123.13 -22.38 3 0 1000.00 -999 ? >ARG^D 14 20.54 118.18 -20.61 23.38 117.01 -20.35 21.96 117.60 -20.48 2 0 1000.00 -999 ? >VAL^D 15 19.33 122.10 -17.57 18.35 123.35 -16.08 18.84 122.72 -16.83 3 0 1000.00 -999 ? >GLN^D 16 25.33 121.67 -17.94 26.42 121.54 -19.75 25.87 121.60 -18.85 2 0 1000.00 -999 ? >ILE^D 17 24.56 123.51 -12.65 23.94 124.02 -11.49 24.25 123.77 -12.07 3 0 1000.00 -999 ? >GLU^D 18 30.91 124.18 -16.03 31.69 124.96 -17.86 31.30 124.57 -16.95 2 0 1000.00 -999 ? >TYR^D 19 30.24 122.66 -9.84 30.83 119.93 -9.77 30.54 121.29 -9.81 3 0 1000.00 -999 ? >CYH^D 20 34.30 125.45 -10.47 36.60 126.76 -9.37 35.45 126.11 -9.92 2 0 1000.00 -999 ? >THR.D 21 35.58 122.26 -8.90 36.85 120.69 -9.75 36.22 121.47 -9.33 2 0 1000.00 -999 ? >GLN.D 22 40.29 123.76 -9.40 41.15 121.86 -8.90 40.72 122.81 -9.15 2 0 1000.00 -999 ? >CYH.D 23 36.61 126.54 -5.70 36.55 128.28 -7.99 36.58 127.41 -6.84 2 0 1000.00 -999 ? >ARG.D 24 37.02 122.22 -1.50 37.17 119.21 -2.09 37.10 120.72 -1.80 2 0 1000.00 -999 ? >TRP~D 25 32.19 127.70 -4.72 32.86 130.25 -7.64 32.53 128.97 -6.18 3 0 1000.00 -999 ? >LEU~D 26 30.73 120.07 -5.34 29.92 118.17 -5.91 30.33 119.12 -5.62 3 0 1000.00 -999 ? >PRO~D 27 29.67 122.77 -1.58 28.35 121.79 -3.06 29.01 122.28 -2.32 3 0 1000.00 -999 ? >ARG~D 28 28.37 128.08 -4.92 29.79 130.06 -3.06 29.08 129.07 -3.99 2 0 1000.00 -999 ? >ALA~D 29 25.81 123.56 -7.37 26.94 122.93 -8.19 26.38 123.24 -7.78 2 0 1000.00 -999 ? >ALA~D 30 24.08 120.56 -5.80 24.70 119.62 -4.79 24.39 120.09 -5.29 2 0 1000.00 -999 ? >TRP~D 31 20.05 124.75 -2.00 20.74 128.31 -3.48 20.40 126.53 -2.74 3 0 1000.00 -999 ? >LEU~D 32 21.68 125.62 -7.81 20.90 127.20 -9.05 21.29 126.41 -8.43 3 0 1000.00 -999 ? >ALA~D 33 20.12 121.56 -8.70 21.11 120.41 -8.76 20.62 120.98 -8.73 2 0 1000.00 -999 ? >GLN~D 34 17.23 119.38 -3.84 17.90 119.03 -1.88 17.57 119.20 -2.86 2 0 1000.00 -999 ? >GLU~D 35 17.24 125.70 -4.49 15.72 126.31 -3.11 16.48 126.00 -3.80 2 0 1000.00 -999 ? >LEU~D 36 16.64 124.00 -10.88 17.49 125.90 -11.46 17.07 124.95 -11.17 3 0 1000.00 -999 ? >LEU~D 37 15.47 118.96 -9.62 16.46 117.80 -11.12 15.97 118.38 -10.37 3 0 1000.00 -999 ? >THR~D 38 11.97 120.60 -7.28 12.00 121.59 -5.36 11.98 121.09 -6.32 2 0 1000.00 -999 ? >THR~D 39 10.43 123.59 -9.05 10.62 125.74 -8.74 10.52 124.66 -8.89 2 0 1000.00 -999 ? >PHE~D 40 11.59 124.52 -13.38 11.49 127.28 -13.04 11.54 125.90 -13.21 3 0 1000.00 -999 ? >GLU.D 41 8.66 118.11 -10.43 7.53 116.34 -10.11 8.10 117.22 -10.27 2 0 1000.00 -999 ? >THR.D 42 7.62 118.22 -14.50 5.82 119.41 -14.21 6.72 118.82 -14.35 2 0 1000.00 -999 ? >GLU.D 43 7.73 122.30 -17.16 6.94 122.28 -15.18 7.33 122.29 -16.17 2 0 1000.00 -999 ? >LEU^D 44 13.81 119.36 -15.92 14.51 121.37 -15.69 14.16 120.36 -15.81 3 0 1000.00 -999 ? >THR^D 45 14.03 115.71 -18.67 15.22 115.35 -20.48 14.62 115.53 -19.58 2 0 1000.00 -999 ? >GLU^D 46 18.87 115.18 -18.35 20.25 113.64 -18.91 19.56 114.41 -18.63 2 0 1000.00 -999 ? >LEU^D 47 19.03 118.99 -13.58 19.92 120.52 -12.36 19.47 119.75 -12.97 3 0 1000.00 -999 ? >ALA^D 48 23.30 117.82 -15.16 23.85 117.44 -16.54 23.58 117.63 -15.85 2 0 1000.00 -999 ? >LEU^D 49 26.35 118.58 -11.57 25.13 119.15 -9.90 25.74 118.86 -10.74 3 0 1000.00 -999 ? >LYS^D 50 29.44 119.57 -15.03 30.38 118.63 -19.92 29.91 119.10 -17.47 2 0 1000.00 -999 ? >PRO^D 51 32.61 117.75 -12.60 32.15 119.76 -13.47 32.38 118.76 -13.04 3 0 1000.00 -999 ? >GLY^D 52 34.39 123.23 -14.35 34.76 122.92 -13.72 34.57 123.08 -14.04 1 0 1000.00 -999 ? >THR.D 53 37.75 125.01 -14.41 38.85 125.50 -16.20 38.30 125.25 -15.31 2 0 1000.00 -999 ? >GLY.D 54 38.32 128.13 -12.36 37.73 128.24 -12.88 38.02 128.19 -12.62 1 0 1000.00 -999 ? >GLY.D 55 35.80 130.55 -10.92 35.64 129.96 -11.43 35.72 130.25 -11.18 1 0 1000.00 -999 ? >VAL.D 56 33.24 129.14 -13.34 33.51 128.22 -15.28 33.37 128.68 -14.31 3 0 1000.00 -999 ? >PHE^D 57 28.23 128.83 -10.19 26.16 127.31 -9.04 27.20 128.07 -9.61 3 0 1000.00 -999 ? >VAL^D 58 27.06 129.03 -15.10 27.77 128.76 -17.16 27.41 128.89 -16.13 3 0 1000.00 -999 ? >VAL^D 59 23.55 127.73 -15.59 21.98 127.77 -14.05 22.76 127.75 -14.82 3 0 1000.00 -999 ? >ARG^D 60 25.40 125.86 -21.43 28.32 126.54 -20.85 26.86 126.20 -21.14 2 0 1000.00 -999 ? >VAL^D 61 18.90 125.79 -20.28 17.11 126.51 -19.27 18.01 126.15 -19.77 3 0 1000.00 -999 ? >ASP.D 62 17.47 124.35 -24.23 15.77 123.33 -23.48 16.62 123.84 -23.85 2 0 1000.00 -999 ? >ASP.D 63 22.55 124.17 -25.78 23.04 122.09 -25.92 22.80 123.13 -25.85 2 0 1000.00 -999 ? >GLU^D 64 20.27 129.07 -25.84 18.31 129.59 -26.49 19.29 129.33 -26.17 2 0 1000.00 -999 ? >VAL^D 65 23.45 130.13 -20.96 25.03 131.63 -20.93 24.24 130.88 -20.95 3 0 1000.00 -999 ? >VAL^D 66 20.87 131.71 -18.64 18.83 130.99 -18.44 19.85 131.35 -18.54 3 0 1000.00 -999 ? >TRP^D 67 24.13 132.95 -12.63 21.42 135.44 -11.28 22.77 134.20 -11.95 3 0 1000.00 -999 ? >ASP^D 68 27.42 134.04 -16.72 29.52 133.79 -16.81 28.47 133.92 -16.76 2 0 1000.00 -999 ? >ARG~D 69 30.86 132.97 -9.35 33.15 134.29 -10.94 32.01 133.63 -10.15 2 0 1000.00 -999 ? >ARG~D 70 32.32 136.06 -16.21 31.93 135.35 -19.16 32.12 135.71 -17.68 2 0 1000.00 -999 ? >GLU~D 71 26.68 138.57 -16.99 27.30 139.28 -18.89 26.99 138.93 -17.94 2 0 1000.00 -999 ? >GLN~D 72 24.30 137.35 -14.66 22.69 136.31 -15.51 23.49 136.83 -15.08 2 0 1000.00 -999 ? >GLY~D 73 26.83 137.25 -9.36 26.41 136.77 -9.83 26.62 137.01 -9.59 1 0 1000.00 -999 ? >PHE.D 74 25.20 133.47 -4.74 24.38 131.03 -3.67 24.79 132.25 -4.21 3 0 1000.00 -999 ? >PRO.D 75 24.10 130.58 -7.99 23.40 132.67 -8.07 23.75 131.63 -8.03 3 0 1000.00 -999 ? >GLU~D 76 18.66 135.46 -4.63 16.56 135.40 -5.10 17.61 135.43 -4.87 2 0 1000.00 -999 ? >PRO~D 77 17.14 131.45 -3.88 17.79 131.44 -6.01 17.46 131.44 -4.94 3 0 1000.00 -999 ? >THR~D 78 14.35 133.29 -7.12 13.04 134.49 -5.95 13.69 133.89 -6.54 2 0 1000.00 -999 ? >ALA~D 79 16.21 135.30 -9.77 17.50 136.07 -9.49 16.85 135.69 -9.63 2 0 1000.00 -999 ? >VAL~D 80 17.57 132.21 -11.49 18.74 130.47 -10.83 18.16 131.34 -11.16 3 0 1000.00 -999 ? >LYS~D 81 14.30 130.30 -11.20 12.53 127.93 -5.82 13.41 129.12 -8.51 2 0 1000.00 -999 ? >ARG~D 82 10.68 135.49 -10.88 12.22 138.19 -10.71 11.45 136.84 -10.79 2 0 1000.00 -999 ? >LEU~D 83 16.50 133.52 -15.76 17.22 135.44 -15.11 16.85 134.48 -15.44 3 0 1000.00 -999 ? >VAL~D 84 14.72 129.36 -16.11 15.66 127.63 -15.11 15.19 128.50 -15.61 3 0 1000.00 -999 ? >ARG~D 85 7.93 131.34 -15.56 8.36 134.07 -14.10 8.15 132.70 -14.83 2 0 1000.00 -999 ? >ASP~D 86 12.07 133.38 -18.83 11.29 135.14 -17.88 11.68 134.26 -18.35 2 0 1000.00 -999 ? >ARG.D 87 15.98 130.71 -21.88 17.32 133.23 -20.75 16.65 131.97 -21.32 2 0 1000.00 -999 ? >VAL.D 88 10.50 126.56 -19.92 11.21 125.03 -18.54 10.86 125.80 -19.23 3 0 1000.00 -999 ? >ALA.D 89 6.92 127.24 -18.78 6.33 126.57 -17.55 6.62 126.91 -18.17 2 0 1000.00 -999 ? >PRO.D 90 6.01 129.92 -22.01 6.67 130.14 -19.90 6.34 130.03 -20.95 3 0 1000.00 -999 ? >GLU.D 91 0.85 131.61 -20.14 1.91 132.93 -21.45 1.38 132.27 -20.79 2 0 1000.00 -999 ? >LYS.D 92 4.28 130.58 -15.23 5.78 131.53 -10.28 5.03 131.06 -12.75 2 0 1000.00 -999 ? >HIS.E 11 29.76 76.05 -33.59 31.41 77.26 -34.04 30.59 76.66 -33.81 3 0 1000.00 -999 ? >THR.E 12 26.36 71.30 -31.99 25.97 69.64 -33.32 26.16 70.47 -32.65 2 0 1000.00 -999 ? >HIS^E 13 29.18 67.37 -31.41 28.24 66.07 -32.77 28.71 66.72 -32.09 3 0 1000.00 -999 ? >ARG^E 14 28.12 71.29 -22.92 29.21 73.10 -20.64 28.67 72.19 -21.78 2 0 1000.00 -999 ? >VAL^E 15 33.08 69.36 -24.71 34.92 68.79 -25.74 34.00 69.07 -25.23 3 0 1000.00 -999 ? >GLN^E 16 32.83 69.59 -18.72 31.13 69.03 -17.55 31.98 69.31 -18.13 2 0 1000.00 -999 ? >ILE^E 17 38.37 70.03 -19.70 39.62 70.01 -20.38 38.99 70.02 -20.04 3 0 1000.00 -999 ? >GLU^E 18 35.76 68.09 -13.25 34.46 66.66 -12.38 35.11 67.38 -12.81 2 0 1000.00 -999 ? >TYR^E 19 40.88 71.84 -14.11 39.90 74.39 -13.49 40.39 73.12 -13.80 3 0 1000.00 -999 ? >CYH^E 20 41.53 69.04 -10.08 43.16 68.29 -7.85 42.35 68.67 -8.96 2 0 1000.00 -999 ? >THR.E 21 41.78 72.60 -8.82 40.47 73.70 -7.50 41.13 73.15 -8.16 2 0 1000.00 -999 ? >GLN.E 22 42.09 71.01 -4.10 41.84 72.96 -3.22 41.96 71.99 -3.66 2 0 1000.00 -999 ? >CYH.E 23 46.44 69.89 -7.94 45.02 67.39 -7.91 45.73 68.64 -7.93 2 0 1000.00 -999 ? >ARG.E 24 48.63 75.50 -7.65 46.92 78.05 -7.41 47.78 76.77 -7.53 2 0 1000.00 -999 ? >TRP~E 25 47.63 69.19 -12.42 45.95 65.71 -11.70 46.79 67.45 -12.06 3 0 1000.00 -999 ? >LEU~E 26 44.02 75.97 -13.74 42.71 77.52 -14.48 43.37 76.75 -14.11 3 0 1000.00 -999 ? >PRO~E 27 48.50 74.98 -14.96 46.70 75.28 -16.21 47.60 75.13 -15.59 3 0 1000.00 -999 ? >ARG~E 28 47.40 68.75 -16.23 49.92 67.65 -14.88 48.66 68.20 -15.56 2 0 1000.00 -999 ? >ALA~E 29 43.32 71.98 -18.65 42.40 72.25 -17.50 42.86 72.12 -18.08 2 0 1000.00 -999 ? >ALA~E 30 43.53 75.34 -20.41 44.12 76.60 -19.80 43.83 75.97 -20.10 2 0 1000.00 -999 ? >TRP~E 31 48.54 72.98 -24.61 48.56 69.11 -23.93 48.55 71.04 -24.27 3 0 1000.00 -999 ? >LEU~E 32 43.54 69.90 -22.78 42.97 67.95 -23.56 43.25 68.93 -23.17 3 0 1000.00 -999 ? >ALA~E 33 41.07 73.29 -24.26 40.58 74.33 -23.24 40.83 73.81 -23.75 2 0 1000.00 -999 ? >GLN~E 34 44.63 77.18 -27.29 46.31 78.28 -26.67 45.47 77.73 -26.98 2 0 1000.00 -999 ? >GLU~E 35 46.44 71.11 -27.37 47.90 71.07 -28.92 47.17 71.09 -28.14 2 0 1000.00 -999 ? >LEU~E 36 39.88 70.19 -27.70 40.09 68.24 -26.86 39.98 69.22 -27.28 3 0 1000.00 -999 ? >LEU~E 37 39.07 75.34 -28.82 37.26 75.86 -27.79 38.17 75.60 -28.30 3 0 1000.00 -999 ? >THR~E 38 41.71 74.75 -32.44 43.86 74.59 -32.48 42.79 74.67 -32.46 2 0 1000.00 -999 ? >THR~E 39 41.20 71.29 -33.95 42.30 69.42 -33.77 41.75 70.36 -33.86 2 0 1000.00 -999 ? >PHE~E 40 37.63 68.77 -32.66 39.01 66.34 -32.82 38.32 67.55 -32.74 3 0 1000.00 -999 ? >GLU.E 41 37.72 75.82 -35.58 37.28 77.56 -36.68 37.50 76.69 -36.13 2 0 1000.00 -999 ? >THR.E 42 33.98 74.13 -36.49 34.63 73.14 -38.31 34.30 73.63 -37.40 2 0 1000.00 -999 ? >GLU.E 43 33.10 69.34 -36.35 34.89 70.12 -37.22 33.99 69.73 -36.79 2 0 1000.00 -999 ? >LEU^E 44 33.34 72.52 -30.28 34.35 70.76 -29.56 33.85 71.64 -29.92 3 0 1000.00 -999 ? >THR^E 45 29.41 74.82 -29.90 27.65 74.46 -28.66 28.53 74.64 -29.28 2 0 1000.00 -999 ? >GLU^E 46 29.69 75.44 -25.07 28.63 76.62 -23.65 29.16 76.03 -24.36 2 0 1000.00 -999 ? >LEU^E 47 35.57 73.79 -25.14 37.32 72.87 -24.31 36.44 73.33 -24.72 3 0 1000.00 -999 ? >ALA^E 48 33.83 74.25 -20.79 32.43 74.07 -20.21 33.13 74.16 -20.50 2 0 1000.00 -999 ? >LEU^E 49 37.53 74.98 -17.88 39.25 75.10 -19.17 38.39 75.04 -18.52 3 0 1000.00 -999 ? >LYS^E 50 34.86 72.73 -14.66 30.03 71.71 -13.52 32.44 72.22 -14.09 2 0 1000.00 -999 ? >PRO^E 51 36.51 75.31 -11.61 36.48 73.14 -12.03 36.50 74.22 -11.82 3 0 1000.00 -999 ? >GLY^E 52 37.12 69.59 -9.83 37.58 70.12 -9.47 37.35 69.85 -9.65 1 0 1000.00 -999 ? >THR.E 53 37.84 67.92 -6.49 36.43 66.76 -5.32 37.13 67.34 -5.91 2 0 1000.00 -999 ? >GLY.E 54 40.95 65.83 -6.05 40.50 65.53 -6.62 40.73 65.68 -6.34 1 0 1000.00 -999 ? >GLY.E 55 43.14 64.18 -8.65 42.43 64.53 -8.78 42.79 64.36 -8.72 1 0 1000.00 -999 ? >VAL.E 56 40.28 64.54 -11.09 38.13 64.62 -10.74 39.21 64.58 -10.91 3 0 1000.00 -999 ? >PHE^E 57 42.85 66.04 -16.19 43.28 67.87 -18.30 43.06 66.96 -17.25 3 0 1000.00 -999 ? >VAL^E 58 38.34 63.98 -17.17 36.38 63.41 -16.41 37.36 63.69 -16.79 3 0 1000.00 -999 ? >VAL^E 59 37.27 64.93 -20.68 38.62 65.49 -22.28 37.94 65.21 -21.48 3 0 1000.00 -999 ? >ARG^E 60 31.26 64.42 -18.58 32.13 64.04 -15.68 31.70 64.23 -17.13 2 0 1000.00 -999 ? >VAL^E 61 32.01 64.88 -25.11 33.14 64.61 -26.97 32.57 64.74 -26.04 3 0 1000.00 -999 ? >ASP.E 62 27.76 64.72 -26.36 28.00 65.93 -28.07 27.88 65.33 -27.22 2 0 1000.00 -999 ? >ASP.E 63 26.47 64.26 -21.24 25.57 66.10 -20.73 26.02 65.18 -20.98 2 0 1000.00 -999 ? >GLU^E 64 28.23 59.70 -23.58 27.74 58.98 -25.51 27.99 59.34 -24.54 2 0 1000.00 -999 ? >VAL^E 65 33.25 60.62 -20.61 33.92 59.27 -19.05 33.59 59.95 -19.83 3 0 1000.00 -999 ? >VAL^E 66 35.90 60.08 -23.28 35.74 60.84 -25.30 35.82 60.46 -24.29 3 0 1000.00 -999 ? >TRP^E 67 42.04 61.30 -20.26 44.14 59.51 -23.05 43.09 60.40 -21.65 3 0 1000.00 -999 ? >ASP^E 68 38.82 58.70 -16.82 38.69 58.96 -14.72 38.76 58.83 -15.77 2 0 1000.00 -999 ? >ARG~E 69 45.34 62.54 -13.65 44.49 60.73 -11.34 44.92 61.64 -12.50 2 0 1000.00 -999 ? >ARG~E 70 40.27 57.01 -11.98 37.27 56.53 -12.26 38.77 56.77 -12.12 2 0 1000.00 -999 ? >GLU~E 71 40.29 54.43 -17.63 38.88 53.01 -16.96 39.58 53.72 -17.29 2 0 1000.00 -999 ? >GLN~E 72 41.87 56.40 -20.09 40.61 57.04 -21.64 41.24 56.72 -20.87 2 0 1000.00 -999 ? >GLY~E 73 46.83 58.58 -17.75 46.19 58.85 -18.13 46.51 58.71 -17.94 1 0 1000.00 -999 ? >PHE.E 74 49.53 63.87 -19.49 49.53 66.55 -20.31 49.53 65.21 -19.90 3 0 1000.00 -999 ? >PRO.E 75 45.42 65.29 -20.45 46.09 63.29 -21.16 45.76 64.29 -20.81 3 0 1000.00 -999 ? >GLU~E 76 50.17 62.07 -26.05 49.64 61.91 -28.10 49.91 61.99 -27.08 2 0 1000.00 -999 ? >PRO~E 77 49.27 66.08 -27.53 47.32 65.24 -26.83 48.30 65.66 -27.18 3 0 1000.00 -999 ? >THR~E 78 46.88 63.09 -30.23 48.38 62.41 -31.61 47.63 62.75 -30.92 2 0 1000.00 -999 ? >ALA~E 79 45.30 60.20 -28.31 45.90 59.61 -27.04 45.60 59.91 -27.67 2 0 1000.00 -999 ? >VAL~E 80 42.56 62.40 -26.85 42.55 64.26 -25.68 42.55 63.33 -26.26 3 0 1000.00 -999 ? >LYS~E 81 41.96 64.26 -30.11 45.94 68.47 -32.07 43.95 66.37 -31.09 2 0 1000.00 -999 ? >ARG~E 82 44.10 59.59 -33.79 45.33 57.17 -32.28 44.72 58.38 -33.04 2 0 1000.00 -999 ? >LEU~E 83 39.08 59.57 -27.78 40.42 58.00 -27.13 39.75 58.79 -27.45 3 0 1000.00 -999 ? >VAL~E 84 37.07 63.25 -29.51 37.35 65.22 -28.58 37.21 64.23 -29.04 3 0 1000.00 -999 ? >ARG~E 85 38.06 61.63 -36.32 40.50 59.68 -35.96 39.28 60.65 -36.14 2 0 1000.00 -999 ? >ASP~E 86 35.69 58.41 -32.53 37.62 57.70 -33.06 36.65 58.05 -32.79 2 0 1000.00 -999 ? >ARG.E 87 32.20 60.06 -28.85 32.34 57.81 -26.77 32.27 58.93 -27.81 2 0 1000.00 -999 ? >VAL.E 88 32.25 63.86 -34.94 32.69 65.96 -34.69 32.47 64.91 -34.82 3 0 1000.00 -999 ? >ALA.E 89 31.78 61.89 -38.19 31.53 62.96 -39.27 31.66 62.42 -38.73 2 0 1000.00 -999 ? >HIS.F 11 30.44 77.55 -3.55 31.67 75.95 -2.98 31.06 76.75 -3.26 3 0 1000.00 -999 ? >THR.F 12 28.37 77.93 -8.53 26.36 77.04 -8.49 27.36 77.49 -8.51 2 0 1000.00 -999 ? >HIS^F 13 28.27 82.80 -9.42 27.24 83.70 -7.83 27.76 83.25 -8.62 3 0 1000.00 -999 ? >ARG^F 14 26.34 77.46 -15.87 27.04 76.21 -18.62 26.69 76.84 -17.24 2 0 1000.00 -999 ? >VAL^F 15 31.11 82.48 -16.86 32.73 83.76 -16.16 31.92 83.12 -16.51 3 0 1000.00 -999 ? >GLN^F 16 29.96 81.87 -22.72 28.01 81.72 -23.58 28.99 81.80 -23.15 2 0 1000.00 -999 ? >ILE^F 17 35.26 83.72 -22.78 36.50 84.25 -22.33 35.88 83.98 -22.56 3 0 1000.00 -999 ? >GLU^F 18 31.00 84.22 -28.57 29.06 84.99 -29.10 30.03 84.60 -28.83 2 0 1000.00 -999 ? >TYR^F 19 37.25 82.78 -28.77 37.27 80.04 -29.30 37.26 81.41 -29.04 3 0 1000.00 -999 ? >CYH^F 20 36.04 85.47 -32.75 36.79 86.75 -35.21 36.41 86.11 -33.98 2 0 1000.00 -999 ? >THR.F 21 37.42 82.24 -34.17 36.42 80.65 -35.26 36.92 81.44 -34.72 2 0 1000.00 -999 ? >GLN.F 22 36.25 83.61 -38.81 36.62 81.70 -39.67 36.44 82.66 -39.24 2 0 1000.00 -999 ? >CYH.F 23 40.42 86.50 -35.77 38.16 88.27 -35.41 39.29 87.38 -35.59 2 0 1000.00 -999 ? >ARG.F 24 44.53 82.18 -36.64 43.94 79.16 -36.66 44.24 80.67 -36.65 2 0 1000.00 -999 ? >TRP~F 25 42.01 87.79 -31.56 39.01 90.32 -31.84 40.51 89.05 -31.70 3 0 1000.00 -999 ? >LEU~F 26 41.64 80.20 -29.83 41.19 78.31 -28.93 41.41 79.25 -29.38 3 0 1000.00 -999 ? >PRO~F 27 45.49 82.92 -29.37 44.24 81.95 -27.84 44.86 82.43 -28.61 3 0 1000.00 -999 ? >ARG~F 28 42.35 88.28 -27.73 43.95 90.22 -29.49 43.15 89.25 -28.61 2 0 1000.00 -999 ? >ALA~F 29 40.34 83.79 -24.77 39.38 83.14 -25.75 39.86 83.47 -25.26 2 0 1000.00 -999 ? >ALA~F 30 42.15 80.85 -23.18 43.05 79.89 -23.93 42.60 80.37 -23.56 2 0 1000.00 -999 ? >TRP~F 31 46.47 85.17 -19.84 44.87 88.70 -20.42 45.67 86.93 -20.13 3 0 1000.00 -999 ? >LEU~F 32 40.45 85.96 -20.66 39.30 87.57 -19.75 39.88 86.76 -20.21 3 0 1000.00 -999 ? >ALA~F 33 39.80 81.95 -18.87 39.56 80.77 -19.80 39.68 81.36 -19.33 2 0 1000.00 -999 ? >GLN~F 34 45.08 79.86 -16.67 46.95 79.48 -17.58 46.01 79.67 -17.13 2 0 1000.00 -999 ? >GLU~F 35 44.36 86.19 -16.74 45.94 86.81 -15.46 45.15 86.50 -16.10 2 0 1000.00 -999 ? >LEU~F 36 38.15 84.46 -15.19 37.45 86.35 -16.01 37.80 85.41 -15.60 3 0 1000.00 -999 ? >LEU~F 37 39.60 79.47 -14.09 37.98 78.26 -14.84 38.79 78.87 -14.46 3 0 1000.00 -999 ? >THR~F 38 42.39 81.21 -10.99 44.28 82.18 -11.33 43.34 81.69 -11.16 2 0 1000.00 -999 ? >THR~F 39 40.87 84.24 -9.27 41.13 86.39 -9.57 41.00 85.32 -9.42 2 0 1000.00 -999 ? >PHE~F 40 36.41 85.12 -9.85 36.75 87.90 -9.87 36.58 86.51 -9.86 3 0 1000.00 -999 ? >GLU.F 41 39.79 78.80 -7.21 40.28 77.05 -6.12 40.03 77.93 -6.66 2 0 1000.00 -999 ? >THR.F 42 35.91 78.93 -5.59 36.42 80.19 -3.89 36.17 79.56 -4.74 2 0 1000.00 -999 ? >GLU.F 43 33.23 82.99 -5.43 35.31 83.01 -4.93 34.27 83.00 -5.18 2 0 1000.00 -999 ? >LEU^F 44 33.62 79.89 -11.54 33.72 81.88 -12.31 33.67 80.89 -11.92 3 0 1000.00 -999 ? >THR^F 45 30.89 76.22 -11.25 28.96 75.82 -12.15 29.92 76.02 -11.70 2 0 1000.00 -999 ? >GLU^F 46 30.51 75.61 -16.11 29.75 74.05 -17.33 30.13 74.83 -16.72 2 0 1000.00 -999 ? >LEU^F 47 35.18 79.40 -17.03 36.22 80.92 -18.16 35.70 80.16 -17.60 3 0 1000.00 -999 ? >ALA^F 48 33.03 78.08 -21.01 31.60 77.68 -21.35 32.32 77.88 -21.18 2 0 1000.00 -999 ? >LEU^F 49 36.12 78.75 -24.55 37.96 79.36 -23.59 37.04 79.06 -24.07 3 0 1000.00 -999 ? >LYS^F 50 32.26 79.68 -27.16 27.28 78.71 -27.40 29.77 79.19 -27.28 2 0 1000.00 -999 ? >PRO^F 51 34.21 77.79 -30.57 33.40 79.81 -30.06 33.81 78.80 -30.32 3 0 1000.00 -999 ? >GLY^F 52 32.20 83.21 -32.23 32.77 82.91 -32.68 32.49 83.06 -32.45 1 0 1000.00 -999 ? >THR.F 53 31.64 84.92 -35.58 29.71 85.37 -36.44 30.67 85.15 -36.01 2 0 1000.00 -999 ? >GLY.F 54 33.55 88.04 -36.53 33.13 88.16 -35.88 33.34 88.10 -36.21 1 0 1000.00 -999 ? >GLY.F 55 35.33 90.52 -34.32 34.85 89.93 -34.07 35.09 90.22 -34.19 1 0 1000.00 -999 ? >VAL.F 56 33.33 89.15 -31.40 31.36 88.22 -31.35 32.35 88.69 -31.37 3 0 1000.00 -999 ? >PHE^F 57 37.15 88.98 -26.89 38.57 87.54 -24.96 37.86 88.26 -25.92 3 0 1000.00 -999 ? >VAL^F 58 32.44 89.21 -25.02 30.31 88.90 -25.41 31.37 89.05 -25.21 3 0 1000.00 -999 ? >VAL^F 59 32.49 87.98 -21.43 34.24 88.04 -20.14 33.37 88.01 -20.79 3 0 1000.00 -999 ? >ARG^F 60 26.43 86.06 -22.38 26.55 86.64 -25.37 26.49 86.35 -23.87 2 0 1000.00 -999 ? >VAL^F 61 28.50 86.16 -16.13 29.75 86.91 -14.52 29.12 86.53 -15.32 3 0 1000.00 -999 ? >ASP.F 62 24.82 84.73 -14.11 25.82 83.76 -12.51 25.32 84.25 -13.31 2 0 1000.00 -999 ? >ASP.F 63 22.54 84.44 -18.91 22.38 82.34 -19.31 22.46 83.39 -19.11 2 0 1000.00 -999 ? >GLU^F 64 22.78 89.40 -16.78 22.38 89.99 -14.79 22.58 89.69 -15.78 2 0 1000.00 -999 ? >VAL^F 65 27.15 90.43 -20.62 26.95 91.87 -22.24 27.05 91.15 -21.43 3 0 1000.00 -999 ? >VAL^F 66 29.83 92.04 -18.47 30.34 91.35 -16.47 30.09 91.69 -17.47 3 0 1000.00 -999 ? >TRP^F 67 35.29 93.21 -22.59 37.02 95.76 -20.15 36.16 94.49 -21.37 3 0 1000.00 -999 ? >ASP^F 68 30.76 94.20 -25.28 30.38 93.84 -27.33 30.57 94.02 -26.31 2 0 1000.00 -999 ? >ARG~F 69 37.57 93.06 -29.71 35.67 94.35 -31.74 36.62 93.71 -30.73 2 0 1000.00 -999 ? >ARG~F 70 30.55 96.10 -30.25 27.69 95.40 -29.44 29.12 95.75 -29.85 2 0 1000.00 -999 ? >GLU~F 71 30.57 98.73 -24.63 28.61 99.44 -24.98 29.59 99.08 -24.81 2 0 1000.00 -999 ? >GLN~F 72 33.22 97.58 -22.57 32.61 96.60 -20.79 32.91 97.09 -21.68 2 0 1000.00 -999 ? >GLY~F 73 38.08 97.43 -25.85 37.69 96.96 -25.36 37.88 97.20 -25.60 1 0 1000.00 -999 ? >PHE.F 74 42.96 93.74 -24.78 44.17 91.30 -24.08 43.56 92.52 -24.43 3 0 1000.00 -999 ? >PRO.F 75 39.91 90.85 -23.15 39.92 92.97 -22.50 39.91 91.91 -22.83 3 0 1000.00 -999 ? >GLU~F 76 43.96 95.88 -18.39 43.79 95.90 -16.27 43.88 95.89 -17.33 2 0 1000.00 -999 ? >PRO~F 77 44.98 91.93 -16.88 42.77 91.90 -17.21 43.88 91.92 -17.05 3 0 1000.00 -999 ? >THR~F 78 42.13 93.83 -13.70 43.45 95.08 -12.60 42.79 94.46 -13.15 2 0 1000.00 -999 ? >ALA~F 79 39.24 95.79 -15.22 39.33 96.53 -16.55 39.29 96.16 -15.89 2 0 1000.00 -999 ? >VAL~F 80 37.37 92.66 -16.25 37.85 90.90 -17.47 37.61 91.78 -16.86 3 0 1000.00 -999 ? >LYS~F 81 38.14 90.84 -12.99 43.72 88.58 -11.93 40.93 89.71 -12.46 2 0 1000.00 -999 ? >ARG~F 82 38.91 96.13 -9.59 38.82 98.78 -11.21 38.86 97.45 -10.40 2 0 1000.00 -999 ? >LEU~F 83 33.29 93.97 -14.61 33.79 95.88 -15.44 33.54 94.93 -15.03 3 0 1000.00 -999 ? >VAL~F 84 33.22 89.85 -12.69 34.08 88.10 -13.71 33.65 88.97 -13.20 3 0 1000.00 -999 ? >ARG~F 85 34.73 92.02 -6.06 36.08 94.74 -6.81 35.41 93.38 -6.43 2 0 1000.00 -999 ? >ASP~F 86 30.91 93.96 -9.84 32.25 95.49 -9.21 31.58 94.73 -9.53 2 0 1000.00 -999 ? >ARG.F 87 27.34 91.69 -12.57 25.72 93.54 -14.37 26.53 92.62 -13.47 2 0 1000.00 -999 ? >VAL.F 88 29.85 87.29 -7.90 30.58 85.66 -9.14 30.21 86.48 -8.52 3 0 1000.00 -999 ? >ALA.F 89 30.77 89.24 -4.71 32.26 88.94 -4.61 31.52 89.09 -4.66 2 0 1000.00 -999 ? >THR.G 12 69.04 86.66 -34.83 69.64 87.44 -36.74 69.34 87.05 -35.78 2 0 1000.00 -999 ? >HIS^G 13 66.17 90.47 -33.97 66.79 91.74 -35.52 66.48 91.10 -34.75 3 0 1000.00 -999 ? >ARG^G 14 68.90 86.24 -26.36 68.80 85.95 -23.29 68.85 86.09 -24.82 2 0 1000.00 -999 ? >VAL^G 15 63.07 88.73 -26.66 61.12 89.33 -27.48 62.10 89.03 -27.07 3 0 1000.00 -999 ? >GLN^G 16 64.01 88.57 -20.72 65.83 89.16 -19.77 64.92 88.86 -20.24 2 0 1000.00 -999 ? >ILE^G 17 58.42 88.23 -21.01 57.10 88.25 -21.56 57.76 88.24 -21.29 3 0 1000.00 -999 ? >GLU^G 18 61.83 90.20 -14.99 63.20 91.65 -14.33 62.51 90.93 -14.66 2 0 1000.00 -999 ? >TYR^G 19 56.60 86.49 -15.15 57.65 83.95 -14.59 57.12 85.22 -14.87 3 0 1000.00 -999 ? >CYH^G 20 56.45 89.35 -11.12 55.13 90.16 -8.69 55.79 89.76 -9.91 2 0 1000.00 -999 ? >THR.G 21 56.33 85.83 -9.75 57.78 84.74 -8.56 57.06 85.28 -9.15 2 0 1000.00 -999 ? >GLN.G 22 56.62 87.47 -5.07 56.96 85.54 -4.23 56.79 86.51 -4.65 2 0 1000.00 -999 ? >CYH.G 23 51.84 88.58 -8.38 53.28 91.04 -8.57 52.56 89.81 -8.48 2 0 1000.00 -999 ? >ARG.G 24 49.66 83.00 -7.72 51.36 80.43 -7.66 50.51 81.72 -7.69 2 0 1000.00 -999 ? >TRP~G 25 50.12 89.21 -12.70 51.91 92.70 -12.23 51.01 90.96 -12.46 3 0 1000.00 -999 ? >LEU~G 26 53.47 82.37 -14.34 54.71 80.82 -15.16 54.09 81.60 -14.75 3 0 1000.00 -999 ? >PRO~G 27 48.89 83.41 -15.04 50.53 83.06 -16.49 49.71 83.24 -15.77 3 0 1000.00 -999 ? >ARG~G 28 49.90 89.62 -16.52 47.54 90.75 -14.92 48.72 90.19 -15.72 2 0 1000.00 -999 ? >ALA~G 29 53.62 86.29 -19.35 54.69 86.03 -18.31 54.15 86.16 -18.83 2 0 1000.00 -999 ? >ALA~G 30 53.15 82.90 -20.99 52.63 81.67 -20.29 52.89 82.28 -20.64 2 0 1000.00 -999 ? >TRP~G 31 47.69 85.26 -24.60 47.79 89.12 -24.00 47.74 87.19 -24.30 3 0 1000.00 -999 ? >LEU~G 32 52.91 88.32 -23.46 53.40 90.25 -24.32 53.16 89.29 -23.89 3 0 1000.00 -999 ? >ALA~G 33 55.16 84.88 -25.17 55.77 83.87 -24.23 55.47 84.38 -24.70 2 0 1000.00 -999 ? >GLN~G 34 51.24 80.95 -27.66 49.63 79.88 -26.87 50.44 80.41 -27.26 2 0 1000.00 -999 ? >GLU~G 35 49.45 87.04 -27.62 47.82 87.07 -28.99 48.63 87.06 -28.30 2 0 1000.00 -999 ? >LEU~G 36 55.93 87.90 -28.78 55.81 89.88 -27.93 55.87 88.89 -28.36 3 0 1000.00 -999 ? >LEU~G 37 56.59 82.75 -29.91 58.51 82.25 -29.07 57.55 82.50 -29.49 3 0 1000.00 -999 ? >THR~G 38 53.53 83.30 -33.19 51.38 83.48 -32.96 52.45 83.39 -33.07 2 0 1000.00 -999 ? >THR~G 39 53.87 86.71 -34.83 52.79 88.58 -34.56 53.33 87.65 -34.69 2 0 1000.00 -999 ? >PHE~G 40 57.58 89.23 -33.99 56.22 91.68 -34.01 56.90 90.46 -34.00 3 0 1000.00 -999 ? >GLU.G 41 57.08 82.15 -36.78 57.36 80.38 -37.92 57.22 81.26 -37.35 2 0 1000.00 -999 ? >THR.G 42 60.70 83.78 -38.16 59.84 84.76 -39.90 60.27 84.27 -39.03 2 0 1000.00 -999 ? >GLU.G 43 61.63 88.57 -38.19 59.76 87.78 -38.82 60.69 88.18 -38.51 2 0 1000.00 -999 ? >LEU^G 44 62.08 85.49 -32.10 61.18 87.28 -31.35 61.63 86.38 -31.73 3 0 1000.00 -999 ? >THR^G 45 66.03 83.15 -32.17 67.91 83.53 -31.14 66.97 83.34 -31.66 2 0 1000.00 -999 ? >GLU^G 46 66.35 82.63 -27.32 67.56 81.45 -26.02 66.95 82.04 -26.67 2 0 1000.00 -999 ? >LEU^G 47 60.53 84.36 -26.71 58.90 85.29 -25.71 59.72 84.82 -26.21 3 0 1000.00 -999 ? >ALA^G 48 62.75 83.89 -22.58 64.21 84.07 -22.15 63.48 83.98 -22.37 2 0 1000.00 -999 ? >LEU^G 49 59.43 83.27 -19.24 57.54 83.16 -20.31 58.49 83.21 -19.77 3 0 1000.00 -999 ? >LYS^G 50 62.48 85.57 -16.42 67.44 86.57 -15.87 64.96 86.07 -16.14 2 0 1000.00 -999 ? >PRO^G 51 61.24 83.01 -13.10 61.22 85.19 -13.60 61.23 84.10 -13.35 3 0 1000.00 -999 ? >GLY^G 52 60.88 88.77 -11.38 60.45 88.25 -10.96 60.66 88.51 -11.17 1 0 1000.00 -999 ? >THR.G 53 60.55 90.49 -8.01 62.11 91.65 -7.05 61.33 91.07 -7.53 2 0 1000.00 -999 ? >GLY.G 54 57.53 92.63 -7.24 57.91 92.92 -7.86 57.72 92.77 -7.55 1 0 1000.00 -999 ? >GLY.G 55 55.06 94.27 -9.58 55.74 93.91 -9.79 55.40 94.09 -9.69 1 0 1000.00 -999 ? >VAL.G 56 57.60 93.85 -12.35 59.77 93.75 -12.26 58.69 93.80 -12.30 3 0 1000.00 -999 ? >PHE^G 57 54.41 92.26 -17.07 53.74 90.42 -19.06 54.08 91.34 -18.06 3 0 1000.00 -999 ? >VAL^G 58 58.77 94.29 -18.65 60.85 94.82 -18.13 59.81 94.55 -18.39 3 0 1000.00 -999 ? >VAL^G 59 59.43 93.23 -22.23 57.86 92.67 -23.63 58.64 92.95 -22.93 3 0 1000.00 -999 ? >ARG^G 60 65.66 93.77 -20.88 65.12 94.20 -17.91 65.39 93.98 -19.39 2 0 1000.00 -999 ? >VAL^G 61 64.11 93.16 -27.26 62.75 93.44 -28.97 63.43 93.30 -28.11 3 0 1000.00 -999 ? >ASP.G 62 68.17 93.28 -29.03 67.72 92.02 -30.69 67.95 92.65 -29.86 2 0 1000.00 -999 ? >ASP.G 63 70.09 93.82 -24.11 71.01 91.96 -23.67 70.55 92.89 -23.89 2 0 1000.00 -999 ? >GLU^G 64 68.08 98.36 -26.28 68.34 99.05 -28.26 68.21 98.71 -27.27 2 0 1000.00 -999 ? >VAL^G 65 63.45 97.52 -22.71 62.97 98.91 -21.11 63.21 98.21 -21.91 3 0 1000.00 -999 ? >VAL^G 66 60.51 98.05 -25.05 60.42 97.28 -27.08 60.46 97.66 -26.07 3 0 1000.00 -999 ? >TRP^G 67 54.74 96.93 -21.29 52.33 98.68 -23.84 53.54 97.81 -22.57 3 0 1000.00 -999 ? >ASP^G 68 58.39 99.56 -18.33 58.75 99.35 -16.24 58.57 99.45 -17.28 2 0 1000.00 -999 ? >ARG~G 69 52.28 95.84 -14.32 53.42 97.69 -12.18 52.85 96.77 -13.25 2 0 1000.00 -999 ? >ARG~G 70 57.54 101.36 -13.37 60.51 101.79 -14.01 59.02 101.57 -13.69 2 0 1000.00 -999 ? >GLU~G 71 56.87 103.81 -19.01 58.36 105.23 -18.55 57.61 104.52 -18.78 2 0 1000.00 -999 ? >GLN~G 72 54.97 101.82 -21.23 56.01 101.12 -22.92 55.49 101.47 -22.07 2 0 1000.00 -999 ? >GLY~G 73 50.34 99.74 -18.24 50.92 99.46 -18.70 50.63 99.60 -18.47 1 0 1000.00 -999 ? >PHE.G 74 47.40 94.44 -19.58 47.30 91.74 -20.34 47.35 93.09 -19.96 3 0 1000.00 -999 ? >PRO.G 75 51.39 92.99 -21.00 50.61 94.96 -21.65 51.00 93.98 -21.32 3 0 1000.00 -999 ? >GLU~G 76 45.99 96.15 -26.04 46.27 96.24 -28.15 46.13 96.19 -27.09 2 0 1000.00 -999 ? >PRO~G 77 46.69 92.12 -27.55 48.69 92.94 -27.10 47.69 92.53 -27.32 3 0 1000.00 -999 ? >THR~G 78 48.73 95.04 -30.58 47.08 95.71 -31.77 47.91 95.37 -31.17 2 0 1000.00 -999 ? >ALA~G 79 50.57 97.93 -28.92 50.14 98.56 -27.60 50.36 98.25 -28.26 2 0 1000.00 -999 ? >VAL~G 80 53.42 95.72 -27.75 53.58 93.90 -26.55 53.50 94.81 -27.15 3 0 1000.00 -999 ? >LYS~G 81 53.61 93.82 -31.03 49.42 89.59 -32.40 51.51 91.70 -31.71 2 0 1000.00 -999 ? >ARG~G 82 51.07 98.43 -34.50 50.05 100.91 -32.90 50.56 99.67 -33.70 2 0 1000.00 -999 ? >LEU~G 83 56.80 98.52 -29.14 55.54 100.09 -28.34 56.17 99.30 -28.74 3 0 1000.00 -999 ? >VAL~G 84 58.56 94.80 -31.01 58.37 92.85 -30.02 58.47 93.82 -30.51 3 0 1000.00 -999 ? >ARG~G 85 56.73 96.30 -37.71 54.38 98.29 -37.11 55.55 97.29 -37.41 2 0 1000.00 -999 ? >ASP~G 86 59.55 99.57 -34.16 57.74 100.41 -34.90 58.64 99.99 -34.53 2 0 1000.00 -999 ? >ARG.G 87 63.99 98.07 -30.97 62.51 100.07 -29.12 63.25 99.07 -30.05 2 0 1000.00 -999 ? >VAL.G 88 63.00 93.79 -36.21 63.12 91.92 -35.08 63.06 92.85 -35.65 3 0 1000.00 -999 ? >PRO.H 10 68.87 81.81 -4.74 69.44 80.33 -6.34 69.16 81.07 -5.54 3 0 1000.00 -999 ? >HIS.H 11 66.22 83.23 -9.24 64.37 83.55 -8.31 65.29 83.39 -8.77 3 0 1000.00 -999 ? >THR.H 12 71.14 80.19 -11.65 72.29 80.12 -9.82 71.72 80.15 -10.73 2 0 1000.00 -999 ? >HIS^H 13 70.02 75.42 -12.16 71.38 74.20 -11.13 70.70 74.81 -11.65 3 0 1000.00 -999 ? >ARG^H 14 69.91 79.44 -20.49 68.57 80.86 -22.84 69.24 80.15 -21.67 2 0 1000.00 -999 ? >VAL^H 15 65.91 75.78 -19.14 64.41 74.54 -18.16 65.16 75.16 -18.65 3 0 1000.00 -999 ? >GLN^H 16 66.32 76.23 -25.13 68.14 76.36 -26.22 67.23 76.29 -25.67 2 0 1000.00 -999 ? >ILE^H 17 61.03 74.42 -24.42 59.86 73.91 -23.80 60.44 74.16 -24.11 3 0 1000.00 -999 ? >GLU^H 18 64.46 73.73 -30.73 66.29 72.96 -31.51 65.37 73.34 -31.12 2 0 1000.00 -999 ? >TYR^H 19 58.27 75.25 -30.11 58.20 78.00 -30.71 58.23 76.62 -30.41 3 0 1000.00 -999 ? >CYH^H 20 58.91 72.46 -34.15 57.82 71.15 -36.48 58.36 71.81 -35.32 2 0 1000.00 -999 ? >THR.H 21 57.37 75.67 -35.45 58.22 77.23 -36.70 57.80 76.45 -36.08 2 0 1000.00 -999 ? >GLN.H 22 57.90 74.18 -40.17 57.42 76.08 -41.01 57.66 75.13 -40.59 2 0 1000.00 -999 ? >CYH.H 23 54.15 71.40 -36.51 56.43 69.63 -36.45 55.29 70.51 -36.48 2 0 1000.00 -999 ? >ARG.H 24 49.99 75.73 -36.97 50.57 78.75 -37.10 50.28 77.24 -37.04 2 0 1000.00 -999 ? >TRP~H 25 53.14 70.23 -32.10 56.06 67.68 -32.75 54.60 68.96 -32.43 3 0 1000.00 -999 ? >LEU~H 26 53.77 77.86 -30.64 54.34 79.76 -29.83 54.06 78.81 -30.23 3 0 1000.00 -999 ? >PRO~H 27 49.99 75.19 -29.60 51.48 76.14 -28.27 50.73 75.67 -28.94 3 0 1000.00 -999 ? >ARG~H 28 53.31 69.86 -28.28 51.47 67.88 -29.71 52.39 68.87 -29.00 2 0 1000.00 -999 ? >ALA~H 29 55.76 74.38 -25.70 56.56 75.03 -26.81 56.16 74.70 -26.26 2 0 1000.00 -999 ? >ALA~H 30 54.16 77.36 -23.97 53.16 78.29 -24.59 53.66 77.83 -24.28 2 0 1000.00 -999 ? >TRP~H 31 50.34 73.18 -19.97 51.80 69.61 -20.66 51.07 71.40 -20.31 3 0 1000.00 -999 ? >LEU~H 32 56.15 72.29 -21.56 57.40 70.73 -20.78 56.78 71.51 -21.17 3 0 1000.00 -999 ? >ALA~H 33 57.06 76.36 -19.99 57.14 77.51 -20.97 57.10 76.93 -20.48 2 0 1000.00 -999 ? >GLN~H 34 52.18 78.54 -17.14 50.22 78.90 -17.83 51.20 78.72 -17.49 2 0 1000.00 -999 ? >GLU~H 35 52.82 72.21 -17.14 51.42 71.61 -15.64 52.12 71.91 -16.39 2 0 1000.00 -999 ? >LEU~H 36 59.20 73.90 -16.50 59.77 72.00 -17.35 59.48 72.95 -16.93 3 0 1000.00 -999 ? >LEU~H 37 57.94 78.95 -15.33 59.45 80.12 -16.32 58.69 79.53 -15.83 3 0 1000.00 -999 ? >THR~H 38 55.57 77.31 -11.85 53.65 76.33 -11.90 54.61 76.82 -11.88 2 0 1000.00 -999 ? >THR~H 39 57.32 74.30 -10.30 57.01 72.15 -10.50 57.17 73.23 -10.40 2 0 1000.00 -999 ? >PHE~H 40 61.65 73.37 -11.43 61.31 70.60 -11.33 61.48 71.99 -11.38 3 0 1000.00 -999 ? >GLU.H 41 58.70 79.79 -8.51 58.38 81.55 -7.39 58.54 80.67 -7.95 2 0 1000.00 -999 ? >THR.H 42 62.76 79.66 -7.44 62.46 78.47 -5.64 62.61 79.07 -6.54 2 0 1000.00 -999 ? >GLU.H 43 65.43 75.58 -7.53 63.44 75.58 -6.77 64.43 75.58 -7.15 2 0 1000.00 -999 ? >LEU^H 44 64.23 78.52 -13.61 64.01 76.52 -14.34 64.12 77.52 -13.98 3 0 1000.00 -999 ? >THR^H 45 66.99 82.17 -13.82 68.81 82.53 -15.00 67.90 82.35 -14.41 2 0 1000.00 -999 ? >GLU^H 46 66.70 82.71 -18.65 67.27 84.25 -20.02 66.99 83.48 -19.34 2 0 1000.00 -999 ? >LEU^H 47 61.93 78.90 -18.85 60.70 77.38 -19.76 61.32 78.14 -19.30 3 0 1000.00 -999 ? >ALA^H 48 63.53 80.07 -23.12 64.92 80.45 -23.66 64.23 80.26 -23.39 2 0 1000.00 -999 ? >LEU^H 49 59.98 79.35 -26.20 58.29 78.76 -24.99 59.13 79.05 -25.59 3 0 1000.00 -999 ? >LYS^H 50 63.45 78.36 -29.28 68.35 79.26 -30.17 65.90 78.81 -29.72 2 0 1000.00 -999 ? >PRO^H 51 61.06 80.17 -32.46 61.92 78.16 -31.99 61.49 79.16 -32.23 3 0 1000.00 -999 ? >GLY^H 52 62.80 74.68 -34.22 62.17 74.99 -34.59 62.48 74.84 -34.41 1 0 1000.00 -999 ? >THR.H 53 62.88 72.92 -37.58 64.68 72.42 -38.68 63.78 72.67 -38.13 2 0 1000.00 -999 ? >GLY.H 54 60.82 69.80 -38.17 61.34 69.69 -37.58 61.08 69.74 -37.88 1 0 1000.00 -999 ? >GLY.H 55 59.36 67.38 -35.67 59.87 67.97 -35.50 59.62 67.68 -35.59 1 0 1000.00 -999 ? >VAL.H 56 61.76 68.80 -33.09 63.70 69.71 -33.33 62.73 69.25 -33.21 3 0 1000.00 -999 ? >PHE^H 57 58.57 69.07 -28.10 57.41 70.59 -26.05 57.99 69.83 -27.07 3 0 1000.00 -999 ? >VAL^H 58 63.48 68.89 -26.89 65.56 69.16 -27.58 64.52 69.02 -27.23 3 0 1000.00 -999 ? >VAL^H 59 63.95 70.17 -23.36 62.40 70.12 -21.80 63.18 70.14 -22.58 3 0 1000.00 -999 ? >ARG^H 60 69.82 72.05 -25.18 69.26 71.36 -28.11 69.54 71.71 -26.64 2 0 1000.00 -999 ? >VAL^H 61 68.62 72.10 -18.69 67.60 71.37 -16.90 68.11 71.73 -17.80 3 0 1000.00 -999 ? >ASP.H 62 72.55 73.52 -17.24 71.81 74.54 -15.55 72.18 74.03 -16.39 2 0 1000.00 -999 ? >ASP.H 63 74.15 73.71 -22.30 74.29 75.79 -22.79 74.22 74.75 -22.55 2 0 1000.00 -999 ? >GLU^H 64 74.18 68.80 -20.03 74.84 68.25 -18.07 74.51 68.53 -19.05 2 0 1000.00 -999 ? >VAL^H 65 69.31 67.75 -23.23 69.28 66.25 -24.82 69.30 67.00 -24.02 3 0 1000.00 -999 ? >VAL^H 66 66.96 66.18 -20.68 66.76 66.90 -18.65 66.86 66.54 -19.66 3 0 1000.00 -999 ? >TRP^H 67 60.97 64.98 -23.98 59.60 62.45 -21.28 60.28 63.72 -22.63 3 0 1000.00 -999 ? >ASP^H 68 65.09 63.85 -27.25 65.20 64.12 -29.35 65.14 63.98 -28.30 2 0 1000.00 -999 ? >ARG~H 69 57.75 64.97 -30.74 59.35 63.63 -33.02 58.55 64.30 -31.88 2 0 1000.00 -999 ? >ARG~H 70 64.61 61.85 -32.15 67.56 62.55 -31.74 66.09 62.20 -31.94 2 0 1000.00 -999 ? >GLU~H 71 65.35 59.33 -26.52 67.24 58.61 -27.13 66.29 58.97 -26.83 2 0 1000.00 -999 ? >GLN~H 72 63.01 60.55 -24.14 63.85 61.57 -22.51 63.43 61.06 -23.33 2 0 1000.00 -999 ? >GLY~H 73 57.72 60.68 -26.72 58.19 61.15 -26.30 57.95 60.91 -26.51 1 0 1000.00 -999 ? >PHE.H 74 53.09 64.46 -25.11 52.03 66.92 -24.30 52.56 65.69 -24.70 3 0 1000.00 -999 ? >PRO.H 75 56.32 67.34 -23.97 56.43 65.24 -23.28 56.37 66.29 -23.62 3 0 1000.00 -999 ? >GLU~H 76 52.94 62.46 -18.58 53.40 62.48 -16.48 53.17 62.47 -17.53 2 0 1000.00 -999 ? >PRO~H 77 52.18 66.46 -17.06 54.32 66.47 -17.69 53.25 66.47 -17.37 3 0 1000.00 -999 ? >THR~H 78 55.40 64.62 -14.25 54.22 63.44 -12.93 54.81 64.03 -13.59 2 0 1000.00 -999 ? >ALA~H 79 58.05 62.60 -16.09 57.79 61.84 -17.38 57.92 62.22 -16.74 2 0 1000.00 -999 ? >VAL~H 80 59.79 65.69 -17.44 59.15 67.42 -18.61 59.47 66.56 -18.02 3 0 1000.00 -999 ? >LYS~H 81 59.49 67.59 -14.16 54.09 69.96 -12.43 56.79 68.78 -13.30 2 0 1000.00 -999 ? >ARG~H 82 59.12 62.40 -10.56 58.97 59.70 -12.10 59.04 61.05 -11.33 2 0 1000.00 -999 ? >LEU~H 83 64.04 64.37 -16.33 63.41 62.46 -17.06 63.72 63.41 -16.69 3 0 1000.00 -999 ? >VAL~H 84 64.39 68.52 -14.54 63.41 70.26 -15.49 63.90 69.39 -15.01 3 0 1000.00 -999 ? >ARG~H 85 63.08 66.80 -7.51 62.26 63.82 -8.17 62.67 65.31 -7.84 2 0 1000.00 -999 ? >ASP~H 86 67.15 64.48 -11.80 66.02 62.78 -11.11 66.59 63.63 -11.46 2 0 1000.00 -999 ? >ARG~H 87 71.15 67.83 -15.38 72.97 69.00 -13.16 72.06 68.41 -14.27 2 0 1000.00 -999 ? >VAL~H 88 68.40 70.92 -9.97 67.49 72.76 -10.73 67.95 71.84 -10.35 3 0 1000.00 -999 ? >ALA.H 89 66.56 70.36 -6.69 65.06 70.57 -6.49 65.81 70.46 -6.59 2 0 1000.00 -999 ? >PRO.H 90 68.98 68.85 -3.41 68.10 68.00 -5.29 68.54 68.42 -4.35 3 0 1000.00 -999 ? >GLU.H 91 65.91 67.81 -0.49 64.59 68.05 1.18 65.25 67.93 0.35 2 0 1000.00 -999 ? >LYS.H 92 62.63 68.05 -3.64 61.02 72.69 -6.94 61.83 70.37 -5.29 2 0 1000.00 -999 ?