REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 02-FEB-10 3LNO COMPND PUTATIVE UNCHARACTERIZED PROTEIN; COMPND 3 CHAIN: A, B, C, D, E, F; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS; SOURCE 3 ORGANISM_COMMON: ANTHRAX,ANTHRAX BACTERIUM; SOURCE 4 ORGANISM_TAXID: 1392; SOURCE 5 GENE: BAS4906, BA_5281, GBAA5281, GBAA_5281; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21 MAGIC; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PMCSG7 AUTHOR Y.KIM,M.GU,K.KWON,W.F.ANDERSON,A.JOACHIMIAK,CENTER FOR AUTHOR 2 STRUCTURAL GENOMICS OF INFECTIOUS DISEASES (CSGID) HET MSE A 1 8 HET MSE A 47 8 HET MSE A 49 8 HET MSE A 56 8 HET MSE A 93 8 HET MSE A 96 8 HET MSE B 1 8 HET MSE B 47 8 HET MSE B 49 8 HET MSE B 56 8 HET MSE B 93 8 HET MSE B 96 8 HET MSE C 1 8 HET MSE C 47 8 HET MSE C 49 8 HET MSE C 56 8 HET MSE C 93 8 HET MSE C 96 8 HET MSE D 1 8 HET MSE D 47 8 HET MSE D 49 8 HET MSE D 56 8 HET MSE D 93 8 HET MSE D 96 8 HET MSE E 1 8 HET MSE E 47 8 HET MSE E 49 8 HET MSE E 56 8 HET MSE E 93 8 HET MSE E 96 8 HET MSE F 1 8 HET MSE F 47 8 HET MSE F 49 8 HET MSE F 56 8 HET MSE F 93 8 HET MSE F 96 8 >ASN~A -1 13.12 5.05 47.72 12.54 6.02 45.91 12.83 5.54 46.81 2 0 1000.00 -999 ? >ALA~A 0 11.52 4.98 52.06 11.84 3.79 52.94 11.68 4.39 52.50 2 0 1000.00 -999 ? >MET?A 1 12.73 8.25 53.63 13.30 7.68 56.81 13.02 7.97 55.22 2 0 1000.00 -999 ? >SER~A 2 11.71 10.28 50.56 11.64 11.02 48.27 11.67 10.65 49.41 2 0 1000.00 -999 ? >GLN~A 3 8.19 6.65 49.28 8.16 4.54 49.22 8.17 5.60 49.25 2 0 1000.00 -999 ? >GLU~A 4 9.63 10.30 56.48 8.19 11.12 57.80 8.91 10.71 57.14 2 0 1000.00 -999 ? >ALA~A 5 8.88 13.19 53.77 10.20 13.78 53.22 9.54 13.49 53.49 2 0 1000.00 -999 ? >PHE~A 6 5.05 12.91 48.82 3.09 13.78 47.03 4.07 13.35 47.93 3 0 1000.00 -999 ? >GLU~A 7 3.94 9.20 53.21 4.76 7.40 53.94 4.35 8.30 53.58 2 0 1000.00 -999 ? >ASN~A 8 5.93 14.52 56.67 5.92 15.98 58.19 5.93 15.25 57.43 2 0 1000.00 -999 ? >LYS~A 9 3.97 17.07 53.53 5.63 19.96 48.13 4.80 18.51 50.83 2 0 1000.00 -999 ? >LEU~A 10 0.35 14.16 51.95 0.38 13.53 49.88 0.37 13.85 50.91 3 0 1000.00 -999 ? >TYR~A 11 -0.45 14.32 58.58 -1.68 14.14 61.07 -1.07 14.23 59.83 3 0 1000.00 -999 ? >ALA~A 12 0.40 18.90 56.95 1.84 19.58 56.82 1.12 19.24 56.88 2 0 1000.00 -999 ? >ASN~A 13 -1.36 19.85 52.52 0.18 21.16 51.88 -0.59 20.50 52.20 2 0 1000.00 -999 ? >LEU~A 14 -4.74 16.75 55.83 -5.10 15.09 54.46 -4.92 15.92 55.14 3 0 1000.00 -999 ? >GLU~A 15 -3.03 20.93 59.62 -1.47 21.97 60.54 -2.25 21.45 60.08 2 0 1000.00 -999 ? >ALA~A 16 -6.72 22.97 55.27 -6.09 23.42 53.96 -6.41 23.20 54.62 2 0 1000.00 -999 ? >VAL~A 17 -9.63 20.47 55.33 -9.75 18.54 54.26 -9.69 19.51 54.80 3 0 1000.00 -999 ? >ILE.A 18 -12.76 22.99 57.93 -11.78 23.62 58.75 -12.27 23.30 58.34 3 0 1000.00 -999 ? >ASP.A 19 -14.92 18.53 60.77 -16.82 17.63 61.22 -15.87 18.08 60.99 2 0 1000.00 -999 ? >PRO.A 20 -18.06 20.92 56.86 -17.39 21.38 58.95 -17.72 21.15 57.91 3 0 1000.00 -999 ? >GLU.A 21 -21.35 19.04 61.12 -21.42 16.94 60.90 -21.39 17.99 61.01 2 0 1000.00 -999 ? >LEU.A 22 -16.08 20.31 64.94 -16.72 18.92 66.43 -16.40 19.62 65.69 3 0 1000.00 -999 ? >GLY.A 23 -15.02 24.23 62.73 -14.73 23.53 63.03 -14.87 23.88 62.88 1 0 1000.00 -999 ? >VAL.A 24 -11.78 22.27 63.30 -11.17 21.72 65.35 -11.47 21.99 64.33 3 0 1000.00 -999 ? >ASP.A 25 -8.17 21.20 60.19 -6.59 20.91 61.56 -7.38 21.06 60.88 2 0 1000.00 -999 ? >ILE.A 26 -9.76 16.13 59.04 -9.96 16.04 57.60 -9.86 16.09 58.32 3 0 1000.00 -999 ? >VAL.A 27 -5.80 16.67 61.42 -3.83 17.11 60.55 -4.81 16.89 60.99 3 0 1000.00 -999 ? >ASN.A 28 -6.48 20.00 64.96 -4.55 20.93 64.88 -5.52 20.47 64.92 2 0 1000.00 -999 ? >LEU.A 29 -10.80 16.37 64.34 -12.62 17.46 64.75 -11.71 16.91 64.55 3 0 1000.00 -999 ? >GLY.A 30 -7.59 13.21 65.09 -8.16 13.43 64.53 -7.88 13.32 64.81 1 0 1000.00 -999 ? >LEU.A 31 -10.67 12.66 61.31 -12.62 13.17 62.04 -11.64 12.91 61.68 3 0 1000.00 -999 ? >VAL^A 32 -6.60 11.06 59.96 -5.79 12.35 58.39 -6.20 11.70 59.17 3 0 1000.00 -999 ? >TYR^A 33 -7.25 6.41 61.80 -9.30 6.52 63.67 -8.27 6.46 62.74 3 0 1000.00 -999 ? >ASP^A 34 -2.71 5.50 57.83 -0.88 4.70 57.13 -1.79 5.10 57.48 2 0 1000.00 -999 ? >VAL^A 35 -1.10 8.65 55.09 -1.13 10.81 54.69 -1.11 9.73 54.89 3 0 1000.00 -999 ? >THR^A 36 1.05 6.50 52.84 0.28 4.55 53.26 0.66 5.52 53.05 2 0 1000.00 -999 ? >ALA^A 37 2.65 7.32 49.49 3.22 8.72 49.44 2.93 8.02 49.46 2 0 1000.00 -999 ? >ASP.A 38 3.65 3.95 46.17 2.80 4.73 44.37 3.22 4.34 45.27 2 0 1000.00 -999 ? >GLU.A 39 7.80 3.72 43.10 9.28 2.58 42.09 8.54 3.15 42.60 2 0 1000.00 -999 ? >ASN.A 40 4.51 6.40 41.20 5.82 5.04 40.20 5.17 5.72 40.70 2 0 1000.00 -999 ? >ASN.A 41 3.92 11.08 44.01 5.69 12.00 44.81 4.81 11.54 44.41 2 0 1000.00 -999 ? >ASN.A 42 0.10 6.47 44.00 0.35 6.49 41.90 0.22 6.48 42.95 2 0 1000.00 -999 ? >ALA^A 43 -1.25 8.52 48.03 -1.28 10.00 48.39 -1.27 9.26 48.21 2 0 1000.00 -999 ? >VAL^A 44 -3.65 6.59 50.29 -3.97 4.42 50.18 -3.81 5.51 50.24 3 0 1000.00 -999 ? >ILE^A 45 -5.84 10.03 52.89 -5.49 10.80 52.58 -5.67 10.42 52.74 3 0 1000.00 -999 ? >THR^A 46 -7.05 6.45 55.73 -6.49 4.38 56.19 -6.77 5.42 55.96 2 0 1000.00 -999 ? >MET?A 47 -9.43 8.36 57.94 -10.68 11.73 55.59 -10.06 10.05 56.77 2 0 1000.00 -999 ? >THR^A 48 -12.63 8.10 59.94 -13.04 7.54 61.96 -12.84 7.82 60.95 2 0 1000.00 -999 ? >MET?A 49 -15.50 10.51 60.79 -15.97 12.05 57.85 -15.73 11.28 59.32 2 0 1000.00 -999 ? >THR^A 50 -16.74 11.75 64.14 -17.13 13.85 64.05 -16.94 12.80 64.10 2 0 1000.00 -999 ? >SER^A 51 -19.74 9.34 63.92 -21.41 11.08 63.55 -20.57 10.21 63.74 2 0 1000.00 -999 ? >ILE^A 52 -21.61 5.33 61.84 -21.01 4.14 60.97 -21.31 4.74 61.40 3 0 1000.00 -999 ? >GLY^A 53 -24.02 9.04 61.08 -23.24 9.22 60.92 -23.63 9.13 61.00 1 0 1000.00 -999 ? >CYH^A 54 -21.85 12.02 60.07 -19.67 13.69 59.72 -20.76 12.85 59.90 2 0 1000.00 -999 ? >PRO^A 55 -24.75 14.73 59.04 -23.28 13.59 57.78 -24.01 14.16 58.41 3 0 1000.00 -999 ? >MET?A 56 -20.51 15.76 55.98 -21.58 18.91 55.72 -21.05 17.33 55.85 2 0 1000.00 -999 ? >ALA^A 57 -18.58 12.61 55.05 -18.98 11.17 55.35 -18.78 11.89 55.20 2 0 1000.00 -999 ? >GLY^A 58 -19.05 13.09 51.32 -18.77 13.65 51.88 -18.91 13.37 51.60 1 0 1000.00 -999 ? >GLN^A 59 -18.15 19.22 51.83 -19.08 20.81 52.90 -18.62 20.02 52.36 2 0 1000.00 -999 ? >ILE^A 60 -14.93 15.39 55.07 -14.66 15.50 56.48 -14.79 15.44 55.78 3 0 1000.00 -999 ? >VAL^A 61 -13.60 13.35 51.20 -13.92 11.25 50.81 -13.76 12.30 51.01 3 0 1000.00 -999 ? >SER^A 62 -13.94 15.52 48.08 -16.18 16.51 48.15 -15.06 16.01 48.11 2 0 1000.00 -999 ? >ASP^A 63 -12.85 18.91 51.40 -13.40 20.92 51.23 -13.12 19.92 51.31 2 0 1000.00 -999 ? >VAL^A 64 -9.36 16.04 50.78 -8.85 14.30 52.06 -9.11 15.17 51.42 3 0 1000.00 -999 ? >LYS^A 65 -8.94 15.41 47.04 -11.16 10.08 44.71 -10.05 12.74 45.88 2 0 1000.00 -999 ? >LYS^A 66 -9.29 19.05 46.09 -13.48 23.45 46.74 -11.39 21.25 46.41 2 0 1000.00 -999 ? >VAL^A 67 -6.95 20.27 48.80 -6.96 20.86 50.91 -6.95 20.57 49.86 3 0 1000.00 -999 ? >LEU^A 68 -4.15 16.30 48.50 -3.73 15.67 50.54 -3.94 15.99 49.52 3 0 1000.00 -999 ? >SER^A 69 -4.40 17.96 44.31 -6.71 18.27 43.59 -5.55 18.12 43.95 2 0 1000.00 -999 ? >THR^A 70 -4.41 21.74 44.45 -6.03 23.12 44.47 -5.22 22.43 44.46 2 0 1000.00 -999 ? >ASN^A 71 -2.35 22.56 48.69 -3.87 24.08 48.89 -3.11 23.32 48.79 2 0 1000.00 -999 ? >VAL^A 72 0.48 19.45 46.57 1.05 18.33 48.33 0.76 18.89 47.45 3 0 1000.00 -999 ? >PRO^A 73 1.72 21.28 42.94 0.50 19.44 43.43 1.11 20.36 43.19 3 0 1000.00 -999 ? >GLU^A 74 4.88 16.62 44.58 4.52 18.40 45.68 4.70 17.51 45.13 2 0 1000.00 -999 ? >VAL^A 75 0.77 14.07 44.20 -1.12 13.92 45.34 -0.18 14.00 44.77 3 0 1000.00 -999 ? >ASN^A 76 0.29 10.53 40.94 1.82 11.56 39.87 1.06 11.04 40.41 2 0 1000.00 -999 ? >GLU^A 77 -4.79 7.09 42.80 -4.76 4.97 42.82 -4.78 6.03 42.81 2 0 1000.00 -999 ? >ILE^A 78 -5.83 11.61 45.99 -5.72 12.88 46.45 -5.78 12.25 46.22 3 0 1000.00 -999 ? >GLU^A 79 -6.94 5.33 46.21 -6.70 3.25 46.48 -6.82 4.29 46.34 2 0 1000.00 -999 ? >VAL^A 80 -9.37 8.21 50.61 -10.01 10.21 51.20 -9.69 9.21 50.91 3 0 1000.00 -999 ? >ASN^A 81 -9.53 3.89 52.72 -8.89 3.07 50.85 -9.21 3.48 51.78 2 0 1000.00 -999 ? >VAL^A 82 -12.92 5.90 55.27 -14.47 7.38 55.20 -13.70 6.64 55.24 3 0 1000.00 -999 ? >VAL^A 83 -12.77 3.32 58.10 -10.62 2.85 58.09 -11.70 3.09 58.09 3 0 1000.00 -999 ? >TRP^A 84 -16.97 2.53 58.72 -17.72 6.34 59.37 -17.35 4.43 59.04 3 0 1000.00 -999 ? >ASN^A 85 -12.21 -0.68 62.99 -13.51 -1.63 64.34 -12.86 -1.16 63.67 2 0 1000.00 -999 ? >PRO^A 86 -8.59 2.80 65.70 -10.40 1.68 65.04 -9.49 2.24 65.37 3 0 1000.00 -999 ? >PRO^A 87 -14.22 2.43 68.00 -13.10 3.65 66.46 -13.66 3.04 67.23 3 0 1000.00 -999 ? >TRP^A 88 -11.67 10.93 65.92 -14.31 13.11 67.85 -12.99 12.02 66.89 3 0 1000.00 -999 ? >SER^A 89 -13.31 9.65 70.07 -11.89 8.99 71.95 -12.60 9.32 71.01 2 0 1000.00 -999 ? >LYS^A 90 -12.57 13.10 71.42 -16.34 13.38 76.50 -14.45 13.24 73.96 2 0 1000.00 -999 ? >GLU^A 91 -9.91 10.33 75.38 -9.47 8.48 76.41 -9.69 9.40 75.90 2 0 1000.00 -999 ? >ARG^A 92 -8.88 8.66 67.58 -7.35 6.02 67.51 -8.11 7.34 67.55 2 0 1000.00 -999 ? >MET?A 93 -8.05 15.47 69.45 -11.89 17.19 69.86 -9.97 16.33 69.65 2 0 1000.00 -999 ? >SER^A 94 -4.82 17.54 69.54 -5.11 19.51 68.13 -4.97 18.53 68.83 2 0 1000.00 -999 ? >ARG^A 95 -0.73 21.74 74.01 -0.14 23.95 71.93 -0.44 22.85 72.97 2 0 1000.00 -999 ? >MET?A 96 -5.14 22.89 70.46 -3.54 25.74 70.90 -4.34 24.31 70.68 2 0 1000.00 -999 ? >ALA^A 97 -8.41 21.19 69.52 -8.60 19.88 68.70 -8.51 20.54 69.11 2 0 1000.00 -999 ? >LYS^A 98 -9.08 20.31 73.17 -6.59 14.52 74.39 -7.84 17.42 73.78 2 0 1000.00 -999 ? >ILE^A 99 -6.97 24.61 74.16 -5.87 25.28 74.58 -6.42 24.95 74.37 3 0 1000.00 -999 ? >ALA^A 100 -10.40 25.44 71.50 -10.13 25.42 70.00 -10.26 25.43 70.75 2 0 1000.00 -999 ? >LEU^A 101 -13.51 21.73 71.46 -13.95 21.32 69.33 -13.73 21.53 70.39 3 0 1000.00 -999 ? >GLY^A 102 -13.31 23.76 75.77 -13.40 24.31 75.15 -13.36 24.04 75.46 1 0 1000.00 -999 ? >ILE^A 103 -12.74 28.37 74.82 -11.92 28.82 75.26 -12.33 28.60 75.04 3 0 1000.00 -999 ? >ARG^A 104 -13.37 28.40 68.90 -13.67 27.91 65.88 -13.52 28.15 67.39 2 0 1000.00 -999 ? >ASN^B -1 -26.32 -2.43 38.90 -25.88 -1.27 40.64 -26.10 -1.85 39.77 2 0 1000.00 -999 ? >ALA^B 0 -25.34 -2.94 34.56 -25.81 -4.18 33.81 -25.57 -3.56 34.18 2 0 1000.00 -999 ? >MET?B 1 -26.40 0.31 32.87 -27.65 -0.29 29.66 -27.02 0.01 31.26 2 0 1000.00 -999 ? >SER^B 2 -25.23 2.54 35.75 -24.99 3.31 38.05 -25.11 2.92 36.90 2 0 1000.00 -999 ? >GLN^B 3 -21.70 -1.13 37.17 -21.84 -3.24 37.38 -21.77 -2.19 37.27 2 0 1000.00 -999 ? >GLU^B 4 -22.48 1.49 29.34 -23.36 0.28 27.81 -22.92 0.89 28.58 2 0 1000.00 -999 ? >ALA^B 5 -22.66 5.18 32.43 -23.96 5.71 33.06 -23.31 5.44 32.74 2 0 1000.00 -999 ? >PHE^B 6 -18.65 5.10 37.23 -16.71 6.04 38.98 -17.68 5.57 38.11 3 0 1000.00 -999 ? >GLU^B 7 -17.41 1.23 32.93 -18.27 -0.58 32.33 -17.84 0.32 32.63 2 0 1000.00 -999 ? >ASN^B 8 -19.79 6.54 29.50 -19.89 7.92 27.89 -19.84 7.23 28.69 2 0 1000.00 -999 ? >LYS^B 9 -17.58 9.10 32.46 -19.44 11.98 37.93 -18.51 10.54 35.20 2 0 1000.00 -999 ? >LEU^B 10 -13.99 6.12 33.93 -14.03 5.55 36.05 -14.01 5.83 34.99 3 0 1000.00 -999 ? >TYR^B 11 -13.43 6.34 27.33 -12.24 6.19 24.84 -12.83 6.26 26.08 3 0 1000.00 -999 ? >ALA^B 12 -14.22 10.85 28.90 -15.55 11.59 29.01 -14.88 11.22 28.96 2 0 1000.00 -999 ? >ASN^B 13 -12.39 11.81 33.30 -13.92 13.17 33.91 -13.15 12.49 33.60 2 0 1000.00 -999 ? >LEU^B 14 -8.97 8.75 29.83 -8.69 7.20 31.32 -8.83 7.97 30.58 3 0 1000.00 -999 ? >GLU^B 15 -10.95 13.03 26.17 -12.31 14.33 25.28 -11.63 13.68 25.73 2 0 1000.00 -999 ? >ALA^B 16 -7.06 14.91 30.42 -7.63 15.35 31.78 -7.34 15.13 31.10 2 0 1000.00 -999 ? >VAL^B 17 -4.16 12.42 30.22 -3.93 10.56 31.32 -4.05 11.49 30.77 3 0 1000.00 -999 ? >ILE^B 18 -1.21 15.03 27.59 -2.10 15.56 26.66 -1.66 15.29 27.13 3 0 1000.00 -999 ? >ASP^B 19 0.93 10.52 24.76 2.80 9.63 24.28 1.87 10.08 24.52 2 0 1000.00 -999 ? >PRO^B 20 4.21 12.78 28.61 3.54 13.27 26.52 3.87 13.03 27.57 3 0 1000.00 -999 ? >GLU^B 21 7.41 10.77 23.91 7.78 8.67 23.68 7.60 9.72 23.79 2 0 1000.00 -999 ? >LEU^B 22 2.05 12.26 20.45 2.93 10.77 19.15 2.49 11.52 19.80 3 0 1000.00 -999 ? >GLY^B 23 1.13 16.14 22.81 0.79 15.44 22.51 0.96 15.79 22.66 1 0 1000.00 -999 ? >VAL^B 24 -2.17 14.26 22.26 -2.70 13.74 20.17 -2.44 14.00 21.22 3 0 1000.00 -999 ? >ASP^B 25 -5.82 13.29 25.42 -7.37 13.15 24.03 -6.60 13.22 24.73 2 0 1000.00 -999 ? >ILE^B 26 -4.08 8.19 26.57 -3.72 8.06 28.01 -3.90 8.12 27.29 3 0 1000.00 -999 ? >VAL^B 27 -8.10 8.57 24.25 -10.01 9.06 25.19 -9.05 8.82 24.72 3 0 1000.00 -999 ? >ASN^B 28 -7.47 11.89 20.79 -9.36 12.84 20.84 -8.42 12.37 20.81 2 0 1000.00 -999 ? >LEU^B 29 -3.12 8.41 21.22 -1.45 9.73 20.89 -2.28 9.07 21.05 3 0 1000.00 -999 ? >GLY^B 30 -6.36 5.18 20.67 -5.77 5.37 21.19 -6.06 5.28 20.93 1 0 1000.00 -999 ? >LEU^B 31 -3.16 4.62 24.32 -1.18 5.13 23.63 -2.17 4.88 23.97 3 0 1000.00 -999 ? >VAL^B 32 -7.18 3.00 25.86 -8.06 4.27 27.39 -7.62 3.64 26.63 3 0 1000.00 -999 ? >TYR^B 33 -6.58 -1.56 24.00 -4.62 -1.50 22.01 -5.60 -1.53 23.01 3 0 1000.00 -999 ? >ASP^B 34 -11.04 -2.46 28.17 -12.92 -3.35 28.66 -11.98 -2.91 28.41 2 0 1000.00 -999 ? >VAL^B 35 -12.54 0.67 30.99 -12.56 2.83 31.30 -12.55 1.75 31.15 3 0 1000.00 -999 ? >THR^B 36 -14.62 -1.42 33.40 -13.75 -3.35 33.02 -14.19 -2.39 33.21 2 0 1000.00 -999 ? >ALA^B 37 -16.15 -0.45 36.77 -16.80 0.92 36.80 -16.47 0.23 36.79 2 0 1000.00 -999 ? >ASP^B 38 -16.88 -3.62 40.35 -15.86 -2.62 41.92 -16.37 -3.12 41.13 2 0 1000.00 -999 ? >GLU^B 39 -21.67 -4.56 41.71 -23.74 -4.58 41.21 -22.70 -4.57 41.46 2 0 1000.00 -999 ? >ASN^B 40 -17.59 -1.07 45.24 -18.73 -2.56 46.27 -18.16 -1.82 45.76 2 0 1000.00 -999 ? >ASN^B 41 -17.25 3.47 42.25 -19.10 4.30 41.50 -18.17 3.88 41.87 2 0 1000.00 -999 ? >ASN^B 42 -13.20 -1.04 42.15 -13.51 -0.99 44.25 -13.36 -1.02 43.20 2 0 1000.00 -999 ? >ALA^B 43 -12.25 0.82 37.97 -12.17 2.24 37.47 -12.21 1.53 37.72 2 0 1000.00 -999 ? >VAL^B 44 -9.92 -1.19 35.76 -9.61 -3.33 36.07 -9.77 -2.26 35.92 3 0 1000.00 -999 ? >ILE^B 45 -7.61 2.03 33.03 -8.60 2.85 32.69 -8.11 2.44 32.86 3 0 1000.00 -999 ? >THR^B 46 -6.73 -1.54 30.11 -7.14 -3.63 29.66 -6.94 -2.59 29.89 2 0 1000.00 -999 ? >MET?B 47 -4.34 0.32 27.84 -2.97 3.69 30.09 -3.66 2.01 28.96 2 0 1000.00 -999 ? >THR^B 48 -1.23 0.12 25.72 -0.88 -0.42 23.66 -1.05 -0.15 24.69 2 0 1000.00 -999 ? >MET?B 49 1.62 2.50 24.80 2.14 4.05 27.73 1.88 3.28 26.27 2 0 1000.00 -999 ? >THR^B 50 2.73 3.70 21.37 3.07 5.82 21.35 2.90 4.76 21.36 2 0 1000.00 -999 ? >SER^B 51 5.70 1.29 21.48 7.43 2.99 21.56 6.56 2.14 21.52 2 0 1000.00 -999 ? >ILE^B 52 7.49 -2.72 23.58 8.07 -3.91 23.76 7.78 -3.31 23.67 3 0 1000.00 -999 ? >GLY^B 53 10.08 0.86 24.83 9.38 1.24 24.67 9.73 1.05 24.75 1 0 1000.00 -999 ? >CYH^B 54 8.08 4.05 25.36 5.90 5.79 25.82 6.99 4.92 25.59 2 0 1000.00 -999 ? >PRO^B 55 11.20 6.75 26.25 9.69 5.64 27.49 10.45 6.19 26.87 3 0 1000.00 -999 ? >MET?B 56 6.88 7.61 29.34 7.73 10.83 29.66 7.31 9.22 29.50 2 0 1000.00 -999 ? >ALA^B 57 4.79 4.59 30.35 5.13 3.13 30.11 4.96 3.86 30.23 2 0 1000.00 -999 ? >GLY^B 58 5.33 5.10 34.10 5.06 5.65 33.56 5.20 5.38 33.83 1 0 1000.00 -999 ? >GLN^B 59 4.49 11.22 33.29 5.76 12.87 32.79 5.12 12.05 33.04 2 0 1000.00 -999 ? >ILE^B 60 1.31 7.49 30.40 1.09 7.67 28.98 1.20 7.58 29.69 3 0 1000.00 -999 ? >VAL^B 61 0.03 5.33 34.17 0.51 3.20 34.47 0.27 4.26 34.32 3 0 1000.00 -999 ? >SER^B 62 0.52 7.58 37.25 2.75 7.26 38.07 1.64 7.42 37.66 2 0 1000.00 -999 ? >ASP^B 63 -0.77 10.98 34.10 -1.58 12.91 33.83 -1.17 11.95 33.97 2 0 1000.00 -999 ? >VAL^B 64 -4.21 8.01 34.68 -4.75 6.31 33.38 -4.48 7.16 34.03 3 0 1000.00 -999 ? >LYS^B 65 -4.53 7.30 38.39 -0.88 2.26 39.76 -2.70 4.78 39.07 2 0 1000.00 -999 ? >LYS^B 66 -4.12 10.98 39.25 -2.05 15.73 40.77 -3.08 13.36 40.01 2 0 1000.00 -999 ? >VAL^B 67 -6.68 12.27 36.73 -6.71 12.84 34.60 -6.70 12.56 35.67 3 0 1000.00 -999 ? >LEU^B 68 -9.44 8.27 37.15 -9.93 7.55 35.12 -9.69 7.91 36.14 3 0 1000.00 -999 ? >SER^B 69 -9.13 9.84 41.35 -6.77 9.99 41.99 -7.95 9.91 41.67 2 0 1000.00 -999 ? >THR^B 70 -8.98 13.63 41.32 -7.25 14.95 41.34 -8.11 14.29 41.33 2 0 1000.00 -999 ? >ASN^B 71 -11.03 14.89 37.13 -9.31 16.09 37.00 -10.17 15.49 37.07 2 0 1000.00 -999 ? >VAL^B 72 -13.88 11.78 39.23 -14.52 10.53 37.56 -14.20 11.15 38.40 3 0 1000.00 -999 ? >PRO^B 73 -14.57 14.21 42.66 -14.02 12.05 42.35 -14.30 13.13 42.50 3 0 1000.00 -999 ? >GLU^B 74 -18.06 8.97 41.36 -18.13 10.74 40.21 -18.09 9.86 40.78 2 0 1000.00 -999 ? >VAL^B 75 -14.17 6.58 41.89 -12.36 6.48 40.68 -13.27 6.53 41.29 3 0 1000.00 -999 ? >ASN^B 76 -13.41 3.19 45.16 -14.96 4.14 46.31 -14.19 3.67 45.73 2 0 1000.00 -999 ? >GLU^B 77 -8.08 0.37 44.88 -6.37 0.88 43.73 -7.23 0.62 44.31 2 0 1000.00 -999 ? >ILE^B 78 -7.55 3.70 39.75 -7.78 4.93 39.10 -7.66 4.31 39.42 3 0 1000.00 -999 ? >GLU^B 79 -5.68 -3.00 38.21 -6.51 -4.95 38.37 -6.10 -3.98 38.29 2 0 1000.00 -999 ? >VAL^B 80 -4.20 0.21 35.31 -3.63 2.19 34.62 -3.92 1.20 34.96 3 0 1000.00 -999 ? >ASN^B 81 -4.07 -4.06 33.11 -4.62 -4.90 34.99 -4.34 -4.48 34.05 2 0 1000.00 -999 ? >VAL^B 82 -0.85 -2.12 30.35 0.75 -0.67 30.33 -0.05 -1.39 30.34 3 0 1000.00 -999 ? >VAL^B 83 -1.01 -4.65 27.53 -3.18 -5.14 27.58 -2.10 -4.90 27.55 3 0 1000.00 -999 ? >TRP^B 84 3.17 -5.38 26.82 3.98 -1.57 26.28 3.58 -3.48 26.55 3 0 1000.00 -999 ? >ASN^B 85 -1.75 -8.64 22.78 -0.58 -9.71 21.44 -1.16 -9.17 22.11 2 0 1000.00 -999 ? >PRO^B 86 -5.42 -5.24 20.08 -3.54 -6.30 20.69 -4.48 -5.77 20.39 3 0 1000.00 -999 ? >PRO^B 87 0.28 -5.68 17.79 -0.84 -4.34 19.20 -0.28 -5.01 18.49 3 0 1000.00 -999 ? >TRP^B 88 -2.24 2.84 19.76 0.25 5.09 17.75 -0.99 3.96 18.75 3 0 1000.00 -999 ? >SER^B 89 -0.81 1.56 15.55 -2.35 0.83 13.83 -1.58 1.19 14.69 2 0 1000.00 -999 ? >LYS^B 90 -1.54 5.06 14.22 2.04 5.95 9.09 0.25 5.50 11.65 2 0 1000.00 -999 ? >GLU^B 91 -4.17 2.82 10.13 -4.35 4.76 9.28 -4.26 3.79 9.70 2 0 1000.00 -999 ? >ARG^B 92 -4.98 0.67 18.08 -6.62 -1.91 18.31 -5.80 -0.62 18.19 2 0 1000.00 -999 ? >MET?B 93 -5.99 7.50 16.21 -2.16 9.22 15.74 -4.07 8.36 15.98 2 0 1000.00 -999 ? >SER^B 94 -9.19 9.58 16.16 -8.96 11.51 17.58 -9.08 10.54 16.87 2 0 1000.00 -999 ? >ARG^B 95 -13.29 13.78 11.83 -13.84 16.06 13.82 -13.56 14.92 12.82 2 0 1000.00 -999 ? >MET?B 96 -8.86 14.92 15.34 -10.44 17.80 14.94 -9.65 16.36 15.14 2 0 1000.00 -999 ? >ALA^B 97 -5.54 13.23 16.23 -5.30 11.93 17.01 -5.42 12.58 16.62 2 0 1000.00 -999 ? >LYS^B 98 -4.94 12.40 12.59 -7.50 6.55 11.44 -6.22 9.47 12.01 2 0 1000.00 -999 ? >ILE^B 99 -7.05 16.70 11.66 -8.15 17.41 11.16 -7.60 17.05 11.41 3 0 1000.00 -999 ? >ALA^B 100 -3.62 17.51 14.28 -3.93 17.49 15.75 -3.77 17.50 15.02 2 0 1000.00 -999 ? >LEU^B 101 -0.55 13.77 14.27 0.09 13.45 16.34 -0.23 13.61 15.30 3 0 1000.00 -999 ? >GLY^B 102 -0.78 15.90 10.03 -0.68 16.45 10.66 -0.73 16.18 10.35 1 0 1000.00 -999 ? >ILE^B 103 -1.35 20.52 11.11 -1.35 21.01 9.97 -1.35 20.76 10.54 3 0 1000.00 -999 ? >ARG^B 104 -0.61 20.55 16.93 -0.25 19.77 19.86 -0.43 20.16 18.40 2 0 1000.00 -999 ? >ASP^B 105 4.73 16.28 13.26 5.51 15.74 15.15 5.12 16.01 14.21 2 0 1000.00 -999 ? >ASN^C -1 6.62 20.64 83.96 7.83 22.37 83.86 7.22 21.51 83.91 2 0 1000.00 -999 ? >ALA^C 0 4.02 20.06 80.40 4.13 18.73 79.67 4.08 19.40 80.04 2 0 1000.00 -999 ? >MET?C 1 0.74 20.12 82.28 -0.91 17.25 85.02 -0.09 18.68 83.65 2 0 1000.00 -999 ? >SER^C 2 1.37 23.52 83.81 3.70 24.16 84.21 2.53 23.84 84.01 2 0 1000.00 -999 ? >GLN^C 3 4.87 24.94 80.06 6.53 23.68 79.48 5.70 24.31 79.77 2 0 1000.00 -999 ? >GLU^C 4 -0.46 21.30 77.70 -1.21 19.38 77.17 -0.83 20.34 77.43 2 0 1000.00 -999 ? >ALA^C 5 -2.92 25.09 81.65 -2.87 24.83 83.16 -2.89 24.96 82.40 2 0 1000.00 -999 ? >PHE^C 6 0.60 30.18 81.16 1.21 32.88 80.98 0.91 31.53 81.07 3 0 1000.00 -999 ? >GLU^C 7 0.31 26.99 76.07 1.19 25.12 75.58 0.75 26.06 75.82 2 0 1000.00 -999 ? >ASN^C 8 -5.90 26.28 78.79 -8.03 26.25 78.86 -6.97 26.27 78.83 2 0 1000.00 -999 ? >LYS^C 9 -5.58 30.57 80.08 -3.95 33.84 85.48 -4.77 32.21 82.78 2 0 1000.00 -999 ? >LEU^C 10 -2.54 32.52 76.78 -0.68 33.21 77.58 -1.61 32.87 77.18 3 0 1000.00 -999 ? >TYR^C 11 -7.19 29.62 73.09 -8.85 29.01 70.93 -8.02 29.32 72.01 3 0 1000.00 -999 ? >ALA^C 12 -9.34 32.05 76.80 -9.64 31.48 78.20 -9.49 31.77 77.50 2 0 1000.00 -999 ? >ASN^C 13 -7.02 36.04 78.19 -7.48 35.92 80.23 -7.25 35.98 79.21 2 0 1000.00 -999 ? >LEU^C 14 -7.16 35.23 72.54 -5.03 35.43 72.11 -6.10 35.33 72.32 3 0 1000.00 -999 ? >GLU^C 15 -12.84 33.96 74.02 -14.50 33.20 75.04 -13.67 33.58 74.53 2 0 1000.00 -999 ? >ALA^C 16 -11.32 39.79 74.57 -10.67 40.31 75.90 -10.99 40.05 75.24 2 0 1000.00 -999 ? >VAL^C 17 -9.62 40.60 71.21 -7.47 40.51 70.69 -8.54 40.55 70.95 3 0 1000.00 -999 ? >ILE^C 18 -13.38 42.66 69.08 -14.36 41.76 69.49 -13.87 42.21 69.29 3 0 1000.00 -999 ? >ASP^C 19 -12.06 40.67 63.92 -11.87 41.35 61.89 -11.97 41.01 62.90 2 0 1000.00 -999 ? >PRO^C 20 -10.95 45.95 64.67 -12.83 44.72 64.44 -11.89 45.34 64.55 3 0 1000.00 -999 ? >GLU^C 21 -12.46 44.79 59.42 -11.56 44.44 57.54 -12.01 44.61 58.48 2 0 1000.00 -999 ? >LEU^C 22 -16.24 40.21 61.76 -16.24 39.26 59.79 -16.24 39.73 60.77 3 0 1000.00 -999 ? >GLY^C 23 -17.56 42.45 65.60 -17.25 41.73 65.31 -17.41 42.09 65.46 1 0 1000.00 -999 ? >VAL^C 24 -16.57 38.88 66.59 -17.51 37.16 65.59 -17.04 38.02 66.09 3 0 1000.00 -999 ? >ASP^C 25 -13.63 37.43 70.29 -14.36 35.48 70.57 -13.99 36.46 70.43 2 0 1000.00 -999 ? >ILE^C 26 -9.25 36.72 67.10 -8.21 37.66 67.63 -8.73 37.19 67.36 3 0 1000.00 -999 ? >VAL^C 27 -11.06 32.98 69.01 -10.81 32.29 71.06 -10.93 32.64 70.04 3 0 1000.00 -999 ? >ASN^C 28 -15.88 33.17 68.38 -16.44 32.28 70.24 -16.16 32.72 69.31 2 0 1000.00 -999 ? >LEU^C 29 -13.02 34.90 63.86 -13.82 36.56 62.82 -13.42 35.73 63.34 3 0 1000.00 -999 ? >GLY^C 30 -11.12 30.80 64.24 -10.93 31.58 64.16 -11.02 31.19 64.20 1 0 1000.00 -999 ? >LEU^C 31 -8.14 34.62 63.61 -9.10 35.91 62.19 -8.62 35.26 62.90 3 0 1000.00 -999 ? >VAL^C 32 -5.99 31.60 66.33 -5.79 32.46 68.38 -5.89 32.03 67.36 3 0 1000.00 -999 ? >TYR^C 33 -4.05 28.79 62.61 -5.38 29.34 60.22 -4.71 29.06 61.42 3 0 1000.00 -999 ? >ASP^C 34 -0.46 27.27 67.39 0.50 25.77 68.59 0.02 26.52 67.99 2 0 1000.00 -999 ? >VAL^C 35 -0.74 29.13 71.47 -2.04 30.34 72.77 -1.39 29.74 72.12 3 0 1000.00 -999 ? >THR^C 36 2.44 27.81 73.07 3.52 27.10 71.30 2.98 27.46 72.18 2 0 1000.00 -999 ? >ALA^C 37 4.20 28.91 76.27 3.21 29.19 77.37 3.70 29.05 76.82 2 0 1000.00 -999 ? >ASP^C 38 8.82 28.33 77.03 9.38 30.28 77.65 9.10 29.31 77.34 2 0 1000.00 -999 ? >GLU^C 39 10.44 25.11 81.49 12.46 24.51 81.84 11.45 24.81 81.66 2 0 1000.00 -999 ? >ASN^C 40 10.75 31.58 81.15 12.42 30.62 82.07 11.59 31.10 81.61 2 0 1000.00 -999 ? >ASN^C 41 5.39 32.69 81.73 4.16 31.50 83.06 4.78 32.09 82.39 2 0 1000.00 -999 ? >ASN^C 42 8.45 33.25 76.52 9.95 34.08 77.78 9.20 33.67 77.15 2 0 1000.00 -999 ? >ALA^C 43 4.24 32.89 74.70 2.92 33.57 75.15 3.58 33.23 74.92 2 0 1000.00 -999 ? >VAL^C 44 4.06 32.33 70.98 5.73 31.62 69.73 4.90 31.98 70.36 3 0 1000.00 -999 ? >ILE^C 45 -0.11 34.31 69.73 -1.06 33.92 70.69 -0.58 34.11 70.21 3 0 1000.00 -999 ? >THR^C 46 0.28 31.76 65.84 1.46 30.18 64.90 0.87 30.97 65.37 2 0 1000.00 -999 ? >MET?C 47 -2.62 33.27 63.94 -3.42 37.05 65.95 -3.02 35.16 64.94 2 0 1000.00 -999 ? >THR^C 48 -3.96 34.42 60.59 -5.06 33.27 59.05 -4.51 33.85 59.82 2 0 1000.00 -999 ? >MET?C 49 -6.38 37.13 59.35 -5.46 39.79 61.32 -5.92 38.46 60.33 2 0 1000.00 -999 ? >THR^C 50 -9.65 36.88 57.41 -11.13 38.22 58.26 -10.39 37.55 57.84 2 0 1000.00 -999 ? >SER^C 51 -7.71 37.85 54.27 -8.61 40.02 53.59 -8.16 38.93 53.93 2 0 1000.00 -999 ? >ILE^C 52 -3.56 38.46 51.76 -2.39 37.56 52.00 -2.98 38.01 51.88 3 0 1000.00 -999 ? >GLY^C 53 -5.37 42.32 52.50 -5.52 41.94 53.20 -5.44 42.13 52.85 1 0 1000.00 -999 ? >CYH^C 54 -6.78 42.76 55.99 -7.98 42.21 58.42 -7.38 42.48 57.21 2 0 1000.00 -999 ? >PRO^C 55 -8.24 46.67 55.84 -6.42 45.75 56.81 -7.33 46.21 56.32 3 0 1000.00 -999 ? >MET?C 56 -6.77 45.65 60.74 -8.79 48.00 61.53 -7.78 46.83 61.14 2 0 1000.00 -999 ? >ALA^C 57 -3.85 43.20 61.10 -3.00 42.70 59.94 -3.43 42.95 60.52 2 0 1000.00 -999 ? >GLY^C 58 -1.50 45.66 62.81 -2.28 45.48 63.01 -1.89 45.57 62.91 1 0 1000.00 -999 ? >GLN^C 59 -6.37 47.95 65.96 -8.04 49.14 65.30 -7.20 48.54 65.63 2 0 1000.00 -999 ? >ILE^C 60 -5.89 42.13 65.07 -6.92 41.18 64.62 -6.40 41.66 64.85 3 0 1000.00 -999 ? >VAL^C 61 -1.67 42.14 66.68 0.07 41.41 65.53 -0.80 41.78 66.11 3 0 1000.00 -999 ? >SER^C 62 -1.17 45.14 68.99 -1.03 47.46 69.65 -1.10 46.30 69.32 2 0 1000.00 -999 ? >ASP^C 63 -5.78 44.05 70.03 -7.07 45.64 70.37 -6.42 44.85 70.20 2 0 1000.00 -999 ? >VAL^C 64 -3.30 40.70 71.29 -2.94 38.91 70.15 -3.12 39.80 70.72 3 0 1000.00 -999 ? >LYS^C 65 -0.19 41.99 73.07 4.28 42.10 68.67 2.05 42.04 70.87 2 0 1000.00 -999 ? >LYS^C 66 -2.18 44.54 75.08 -5.11 49.03 74.77 -3.64 46.78 74.93 2 0 1000.00 -999 ? >VAL^C 67 -4.88 42.17 76.23 -6.76 41.31 75.41 -5.82 41.74 75.82 3 0 1000.00 -999 ? >LEU^C 68 -1.76 38.42 76.41 -2.64 36.71 75.42 -2.20 37.57 75.92 3 0 1000.00 -999 ? >SER^C 69 0.05 41.53 79.01 0.38 43.58 77.72 0.22 42.55 78.37 2 0 1000.00 -999 ? >THR^C 70 -2.73 43.40 80.80 -3.71 45.28 80.43 -3.22 44.34 80.61 2 0 1000.00 -999 ? >ASN^C 71 -6.31 40.20 80.82 -7.43 41.92 80.22 -6.87 41.06 80.52 2 0 1000.00 -999 ? >VAL^C 72 -2.49 37.87 82.29 -2.97 35.95 81.38 -2.73 36.91 81.84 3 0 1000.00 -999 ? >PRO^C 73 -0.90 40.52 85.42 -0.15 39.54 83.54 -0.52 40.03 84.48 3 0 1000.00 -999 ? >GLU^C 74 0.97 34.56 84.85 -1.12 35.01 85.23 -0.07 34.78 85.04 2 0 1000.00 -999 ? >VAL^C 75 3.01 36.24 80.94 2.32 36.87 78.97 2.67 36.56 79.96 3 0 1000.00 -999 ? >ASN^C 76 7.72 36.08 80.04 9.61 36.85 80.70 8.66 36.47 80.37 2 0 1000.00 -999 ? >GLU^C 77 9.95 38.48 75.92 11.53 38.58 74.50 10.74 38.53 75.21 2 0 1000.00 -999 ? >ILE^C 78 3.40 38.39 73.89 2.15 38.56 74.40 2.78 38.47 74.14 3 0 1000.00 -999 ? >GLU^C 79 7.01 35.71 68.33 8.25 33.98 68.07 7.63 34.85 68.20 2 0 1000.00 -999 ? >VAL^C 80 2.68 37.01 67.51 0.83 38.08 67.88 1.75 37.54 67.69 3 0 1000.00 -999 ? >ASN^C 81 4.13 33.85 64.32 4.77 33.20 62.40 4.45 33.53 63.36 2 0 1000.00 -999 ? >VAL^C 82 0.88 35.98 61.48 -0.26 37.83 61.08 0.31 36.91 61.28 3 0 1000.00 -999 ? >VAL^C 83 0.71 33.08 59.00 0.86 31.39 60.37 0.78 32.23 59.69 3 0 1000.00 -999 ? >TRP^C 84 0.80 35.38 55.34 -2.44 37.44 56.25 -0.82 36.41 55.79 3 0 1000.00 -999 ? >ASN^C 85 0.25 28.36 54.81 -0.03 27.27 53.01 0.11 27.81 53.91 2 0 1000.00 -999 ? >PRO^C 86 -3.97 26.01 58.03 -2.87 27.05 56.40 -3.42 26.53 57.22 3 0 1000.00 -999 ? >PRO^C 87 -5.55 28.54 52.55 -5.40 29.08 54.76 -5.48 28.81 53.66 3 0 1000.00 -999 ? >TRP^C 88 -9.99 31.97 59.68 -13.04 33.90 58.12 -11.51 32.94 58.90 3 0 1000.00 -999 ? >SER^C 89 -12.17 30.43 55.75 -12.89 28.14 55.61 -12.53 29.28 55.68 2 0 1000.00 -999 ? >LYS^C 90 -15.57 30.92 57.33 -20.12 30.48 52.90 -17.85 30.70 55.12 2 0 1000.00 -999 ? >GLU^C 91 -15.93 25.94 55.77 -15.09 24.35 54.63 -15.51 25.14 55.20 2 0 1000.00 -999 ? >ARG^C 92 -9.59 28.04 59.74 -7.60 25.79 59.59 -8.60 26.92 59.67 2 0 1000.00 -999 ? >MET?C 93 -15.76 29.90 62.78 -17.42 33.27 60.71 -16.59 31.58 61.74 2 0 1000.00 -999 ? >SER^C 94 -17.28 28.52 65.99 -17.80 30.31 67.52 -17.54 29.42 66.75 2 0 1000.00 -999 ? >ARG^C 95 -23.25 25.14 68.39 -23.50 26.76 70.98 -23.38 25.95 69.69 2 0 1000.00 -999 ? >MET?C 96 -21.82 30.64 67.99 -24.24 30.47 70.14 -23.03 30.56 69.06 2 0 1000.00 -999 ? >ALA^C 97 -20.08 32.83 65.40 -18.57 32.79 65.11 -19.32 32.81 65.26 2 0 1000.00 -999 ? >LYS^C 98 -21.78 30.93 62.60 -18.46 25.82 60.80 -20.12 28.38 61.70 2 0 1000.00 -999 ? >ILE^C 99 -25.59 30.87 65.66 -26.50 30.24 66.59 -26.05 30.55 66.13 3 0 1000.00 -999 ? >ALA^C 100 -24.60 35.10 65.07 -23.71 35.68 66.15 -24.16 35.39 65.61 2 0 1000.00 -999 ? >LEU^C 101 -21.80 35.74 61.09 -20.08 37.08 61.63 -20.94 36.41 61.36 3 0 1000.00 -999 ? >GLY^C 102 -26.19 34.52 59.75 -26.24 35.08 60.40 -26.22 34.80 60.07 1 0 1000.00 -999 ? >ILE^C 103 -28.85 36.39 63.28 -29.82 36.00 62.88 -29.34 36.20 63.08 3 0 1000.00 -999 ? >ARG^C 104 -25.09 39.87 66.10 -22.66 41.35 67.20 -23.88 40.61 66.65 2 0 1000.00 -999 ? >SER^D -2 -1.10 -25.37 63.89 0.82 -23.97 63.31 -0.14 -24.67 63.60 2 0 1000.00 -999 ? >ASN^D -1 -1.50 -24.42 68.62 -3.35 -25.43 68.90 -2.42 -24.93 68.76 2 0 1000.00 -999 ? >ALA^D 0 1.85 -21.75 67.14 3.23 -22.31 66.82 2.54 -22.03 66.98 2 0 1000.00 -999 ? >MET?D 1 0.47 -20.22 63.92 2.99 -20.08 62.06 1.73 -20.15 62.99 2 0 1000.00 -999 ? >SER^D 2 -3.05 -19.59 65.23 -3.67 -21.36 66.81 -3.36 -20.48 66.02 2 0 1000.00 -999 ? >GLN^D 3 -1.19 -19.85 70.24 0.13 -21.08 71.36 -0.53 -20.47 70.80 2 0 1000.00 -999 ? >GLU^D 4 3.20 -16.32 66.51 4.88 -16.99 65.40 4.04 -16.66 65.96 2 0 1000.00 -999 ? >ALA^D 5 -2.30 -14.68 64.33 -3.10 -15.63 63.41 -2.70 -15.16 63.87 2 0 1000.00 -999 ? >PHE^D 6 -5.72 -14.86 69.55 -7.53 -14.08 71.53 -6.63 -14.47 70.54 3 0 1000.00 -999 ? >GLU^D 7 -0.07 -13.56 70.44 1.66 -14.74 70.25 0.79 -14.15 70.34 2 0 1000.00 -999 ? >ASN^D 8 -1.36 -10.63 64.48 -1.39 -9.16 62.94 -1.37 -9.89 63.71 2 0 1000.00 -999 ? >LYS^D 9 -5.23 -9.52 66.33 -11.09 -11.74 65.73 -8.16 -10.63 66.03 2 0 1000.00 -999 ? >LEU^D 10 -4.39 -9.30 71.13 -5.41 -10.82 72.29 -4.90 -10.06 71.71 3 0 1000.00 -999 ? >TYR^D 11 0.05 -5.28 68.38 1.99 -3.24 68.19 1.02 -4.26 68.29 3 0 1000.00 -999 ? >ALA^D 12 -4.23 -4.39 66.33 -4.71 -5.03 65.03 -4.47 -4.71 65.68 2 0 1000.00 -999 ? >ASN^D 13 -8.02 -5.07 69.33 -9.43 -5.77 67.89 -8.73 -5.42 68.61 2 0 1000.00 -999 ? >LEU^D 14 -3.64 -2.45 71.77 -3.52 -3.86 73.40 -3.58 -3.16 72.59 3 0 1000.00 -999 ? >GLU^D 15 -3.96 0.35 66.43 -4.23 0.61 64.35 -4.09 0.48 65.39 2 0 1000.00 -999 ? >ALA^D 16 -8.40 1.69 70.33 -9.63 0.78 70.37 -9.01 1.24 70.35 2 0 1000.00 -999 ? >VAL^D 17 -6.66 2.45 73.62 -6.12 1.14 75.29 -6.39 1.80 74.45 3 0 1000.00 -999 ? >ILE^D 18 -6.77 7.18 73.40 -6.59 7.46 71.94 -6.68 7.32 72.67 3 0 1000.00 -999 ? >ASP^D 19 -1.69 7.82 75.95 -0.79 9.03 77.49 -1.24 8.43 76.72 2 0 1000.00 -999 ? >PRO^D 20 -6.17 9.44 78.57 -4.97 10.30 76.86 -5.57 9.87 77.71 3 0 1000.00 -999 ? >GLU^D 21 -1.56 12.74 80.10 0.19 12.94 81.30 -0.69 12.84 80.70 2 0 1000.00 -999 ? >LEU^D 22 0.17 11.84 74.06 2.23 12.12 74.71 1.20 11.98 74.38 3 0 1000.00 -999 ? >GLY^D 23 -4.02 12.08 72.08 -3.36 11.61 72.09 -3.69 11.85 72.09 1 0 1000.00 -999 ? >VAL^D 24 -2.34 9.08 70.45 -0.38 9.45 69.50 -1.36 9.26 69.98 3 0 1000.00 -999 ? >ASP^D 25 -3.88 4.52 69.88 -2.81 4.04 68.14 -3.34 4.28 69.01 2 0 1000.00 -999 ? >ILE^D 26 -1.04 2.38 74.14 -1.98 1.75 75.10 -1.51 2.07 74.62 3 0 1000.00 -999 ? >VAL^D 27 0.32 1.11 69.85 -0.65 -0.38 68.56 -0.16 0.37 69.20 3 0 1000.00 -999 ? >ASN^D 28 0.60 5.05 67.00 -0.11 4.13 65.20 0.24 4.59 66.10 2 0 1000.00 -999 ? >LEU^D 29 2.42 5.96 72.14 2.07 7.88 72.93 2.24 6.92 72.53 3 0 1000.00 -999 ? >GLY^D 30 5.27 2.53 71.13 4.74 2.71 71.71 5.00 2.62 71.42 1 0 1000.00 -999 ? >LEU^D 31 2.98 2.30 75.35 3.04 4.25 76.28 3.01 3.27 75.81 3 0 1000.00 -999 ? >VAL^D 32 3.25 -2.01 73.88 1.30 -2.69 73.30 2.27 -2.35 73.59 3 0 1000.00 -999 ? >TYR^D 33 7.86 -2.85 75.73 9.18 -0.44 76.22 8.52 -1.64 75.97 3 0 1000.00 -999 ? >ASP^D 34 5.62 -8.65 74.97 6.08 -10.65 74.24 5.85 -9.65 74.60 2 0 1000.00 -999 ? >VAL^D 35 1.54 -9.58 73.38 -0.20 -8.71 72.35 0.67 -9.15 72.87 3 0 1000.00 -999 ? >THR^D 36 1.34 -13.31 73.99 3.13 -13.56 75.23 2.23 -13.43 74.61 2 0 1000.00 -999 ? >ALA^D 37 -1.56 -15.75 74.00 -2.56 -15.47 72.89 -2.06 -15.61 73.44 2 0 1000.00 -999 ? >ASP^D 38 -1.85 -19.89 76.50 -3.69 -19.44 77.48 -2.77 -19.67 76.99 2 0 1000.00 -999 ? >GLU^D 39 -2.32 -24.35 74.03 -2.35 -26.42 74.51 -2.33 -25.38 74.27 2 0 1000.00 -999 ? >ASN^D 40 -7.05 -21.54 77.08 -6.18 -23.42 77.58 -6.61 -22.48 77.33 2 0 1000.00 -999 ? >ASN^D 41 -8.13 -17.49 73.55 -8.11 -17.96 71.46 -8.12 -17.72 72.51 2 0 1000.00 -999 ? >ASN^D 42 -5.14 -16.84 78.79 -6.58 -18.28 79.37 -5.86 -17.56 79.08 2 0 1000.00 -999 ? >ALA^D 43 -3.46 -13.02 76.70 -4.21 -11.95 75.93 -3.84 -12.49 76.31 2 0 1000.00 -999 ? >VAL^D 44 -0.53 -11.37 78.49 0.83 -12.28 79.89 0.15 -11.82 79.18 3 0 1000.00 -999 ? >ILE^D 45 -1.11 -6.77 77.31 -1.42 -6.78 75.97 -1.27 -6.77 76.64 3 0 1000.00 -999 ? >THR^D 46 3.46 -6.32 78.46 5.24 -7.50 78.91 4.35 -6.91 78.69 2 0 1000.00 -999 ? >MET?D 47 3.72 -2.53 78.19 -0.38 -1.11 78.69 1.67 -1.82 78.44 2 0 1000.00 -999 ? >THR^D 48 5.27 0.63 79.63 7.22 1.61 79.23 6.25 1.12 79.43 2 0 1000.00 -999 ? >MET?D 49 4.15 4.26 80.22 0.91 3.62 81.07 2.53 3.94 80.65 2 0 1000.00 -999 ? >THR^D 50 5.67 7.40 78.77 4.16 8.74 77.99 4.91 8.07 78.38 2 0 1000.00 -999 ? >SER^D 51 7.09 7.95 82.26 6.17 10.03 83.03 6.63 8.99 82.64 2 0 1000.00 -999 ? >ILE^D 52 8.10 6.06 86.68 8.85 4.97 87.39 8.47 5.51 87.03 3 0 1000.00 -999 ? >GLY^D 53 4.12 8.27 87.72 4.05 8.13 86.93 4.09 8.20 87.32 1 0 1000.00 -999 ? >CYH^D 54 2.06 9.08 84.59 0.72 8.62 82.12 1.39 8.85 83.35 2 0 1000.00 -999 ? >PRO^D 55 -0.47 12.36 85.83 -0.64 10.12 85.77 -0.55 11.24 85.80 3 0 1000.00 -999 ? >MET?D 56 -3.24 8.15 83.50 -5.43 10.40 82.68 -4.33 9.27 83.09 2 0 1000.00 -999 ? >ALA^D 57 -1.40 4.84 84.01 -0.14 4.59 84.77 -0.77 4.72 84.39 2 0 1000.00 -999 ? >GLY^D 58 -4.16 3.04 85.95 -4.23 3.48 85.26 -4.19 3.26 85.61 1 0 1000.00 -999 ? >GLN^D 59 -8.23 5.91 82.13 -8.33 7.84 81.18 -8.28 6.88 81.66 2 0 1000.00 -999 ? >ILE^D 60 -3.46 3.48 80.13 -2.56 4.09 79.25 -3.01 3.78 79.69 3 0 1000.00 -999 ? >VAL^D 61 -4.33 -0.42 82.10 -3.13 -1.38 83.65 -3.73 -0.90 82.87 3 0 1000.00 -999 ? >SER^D 62 -8.06 -0.67 82.79 -9.62 1.08 83.38 -8.84 0.20 83.09 2 0 1000.00 -999 ? >ASP^D 63 -8.30 1.79 78.50 -9.41 3.50 79.06 -8.85 2.65 78.78 2 0 1000.00 -999 ? >VAL^D 64 -6.57 -2.22 77.78 -4.47 -2.68 77.66 -5.52 -2.45 77.72 3 0 1000.00 -999 ? >LYS^D 65 -8.66 -4.82 79.66 -5.49 -6.06 85.08 -7.08 -5.44 82.37 2 0 1000.00 -999 ? >LYS^D 66 -11.98 -3.23 78.78 -16.71 -0.11 79.30 -14.35 -1.67 79.04 2 0 1000.00 -999 ? >VAL^D 67 -11.18 -2.84 75.07 -10.17 -1.39 73.81 -10.68 -2.11 74.44 3 0 1000.00 -999 ? >LEU^D 68 -8.44 -6.92 75.11 -6.56 -6.56 74.05 -7.50 -6.74 74.58 3 0 1000.00 -999 ? >SER^D 69 -12.56 -8.09 76.49 -13.15 -6.76 78.42 -12.85 -7.42 77.45 2 0 1000.00 -999 ? >THR^D 70 -15.13 -6.06 74.59 -16.07 -4.21 75.07 -15.60 -5.13 74.83 2 0 1000.00 -999 ? >ASN^D 71 -12.99 -4.78 70.56 -13.85 -2.90 71.10 -13.42 -3.84 70.83 2 0 1000.00 -999 ? >VAL^D 72 -12.19 -9.42 70.98 -10.09 -9.62 70.48 -11.14 -9.52 70.73 3 0 1000.00 -999 ? >PRO^D 73 -16.18 -10.83 70.67 -14.46 -11.26 72.02 -15.32 -11.05 71.34 3 0 1000.00 -999 ? >GLU^D 74 -11.40 -14.88 69.81 -12.04 -13.21 68.61 -11.72 -14.05 69.21 2 0 1000.00 -999 ? >VAL^D 75 -10.12 -13.76 74.49 -9.21 -11.75 74.59 -9.66 -12.75 74.54 3 0 1000.00 -999 ? >ASN^D 76 -10.27 -16.70 78.21 -11.57 -17.96 77.08 -10.92 -17.33 77.64 2 0 1000.00 -999 ? >GLU^D 77 -8.10 -15.57 82.69 -6.85 -16.81 83.88 -7.48 -16.19 83.28 2 0 1000.00 -999 ? >ILE^D 78 -7.04 -9.54 79.68 -7.53 -8.66 78.72 -7.28 -9.10 79.20 3 0 1000.00 -999 ? >GLU^D 79 -1.00 -10.71 83.45 0.32 -12.29 83.96 -0.34 -11.50 83.70 2 0 1000.00 -999 ? >VAL^D 80 -1.40 -6.57 81.78 -2.42 -4.76 81.05 -1.91 -5.67 81.41 3 0 1000.00 -999 ? >ASN^D 81 3.10 -7.72 82.78 5.12 -7.62 83.55 4.11 -7.67 83.17 2 0 1000.00 -999 ? >VAL^D 82 3.76 -2.96 83.26 2.65 -1.05 83.54 3.20 -2.00 83.40 3 0 1000.00 -999 ? >VAL^D 83 7.55 -2.75 82.96 7.89 -4.41 81.57 7.72 -3.58 82.27 3 0 1000.00 -999 ? >TRP^D 84 8.51 0.14 86.19 6.06 2.82 84.60 7.28 1.48 85.40 3 0 1000.00 -999 ? >ASN^D 85 13.77 -2.45 81.83 15.11 -1.32 82.98 14.44 -1.88 82.40 2 0 1000.00 -999 ? >PRO^D 86 13.15 -1.54 76.32 13.48 -1.31 78.52 13.32 -1.43 77.42 3 0 1000.00 -999 ? >PRO^D 87 14.99 3.08 79.99 13.07 2.26 79.12 14.03 2.67 79.55 3 0 1000.00 -999 ? >TRP^D 88 7.52 4.53 74.78 7.22 8.44 74.54 7.37 6.48 74.66 3 0 1000.00 -999 ? >SER^D 89 11.37 7.20 74.55 13.13 6.57 73.08 12.25 6.88 73.82 2 0 1000.00 -999 ? >LYS^D 90 9.82 9.19 71.73 13.20 13.16 71.94 11.51 11.17 71.84 2 0 1000.00 -999 ? >GLU^D 91 14.44 8.35 69.53 14.18 9.66 67.89 14.31 9.01 68.71 2 0 1000.00 -999 ? >ARG^D 92 10.47 2.40 73.03 12.23 -0.10 73.06 11.35 1.15 73.04 2 0 1000.00 -999 ? >MET?D 93 6.75 6.16 68.23 5.86 9.97 69.85 6.30 8.06 69.04 2 0 1000.00 -999 ? >SER^D 94 5.55 4.95 64.83 3.26 5.48 64.74 4.40 5.22 64.78 2 0 1000.00 -999 ? >ARG^D 95 5.82 6.36 57.65 2.86 5.83 57.12 4.34 6.10 57.39 2 0 1000.00 -999 ? >MET?D 96 2.40 8.23 61.83 0.82 8.74 59.03 1.61 8.48 60.43 2 0 1000.00 -999 ? >ALA^D 97 2.88 9.24 65.49 3.30 8.33 66.69 3.09 8.78 66.09 2 0 1000.00 -999 ? >LYS^D 98 6.05 11.20 64.63 11.08 7.20 65.17 8.56 9.20 64.90 2 0 1000.00 -999 ? >ILE^D 99 3.74 12.18 60.41 3.57 12.01 58.98 3.65 12.09 59.70 3 0 1000.00 -999 ? >ALA^D 100 1.30 13.73 63.69 0.33 12.73 64.32 0.82 13.23 64.01 2 0 1000.00 -999 ? >LEU^D 101 3.65 14.18 67.93 2.25 13.19 69.42 2.95 13.68 68.68 3 0 1000.00 -999 ? >GLY^D 102 5.34 17.12 64.55 4.53 17.17 64.64 4.94 17.15 64.60 1 0 1000.00 -999 ? >ILE^D 103 1.63 18.59 62.11 1.41 18.54 60.79 1.52 18.57 61.45 3 0 1000.00 -999 ? >ARG^D 104 -2.72 16.02 65.29 -4.53 14.50 67.29 -3.63 15.26 66.29 2 0 1000.00 -999 ? >SER^E -2 -18.51 10.69 0.17 -18.72 10.44 -2.26 -18.61 10.56 -1.04 2 0 1000.00 -999 ? >ASN^E -1 -21.27 13.56 2.92 -22.31 14.95 1.71 -21.79 14.26 2.32 2 0 1000.00 -999 ? >ALA^E 0 -17.92 12.16 5.59 -17.96 10.75 6.18 -17.94 11.45 5.88 2 0 1000.00 -999 ? >MET?E 1 -14.70 12.26 3.57 -13.44 8.99 1.04 -14.07 10.63 2.30 2 0 1000.00 -999 ? >SER^E 2 -15.59 15.69 2.18 -16.71 17.21 0.69 -16.15 16.45 1.44 2 0 1000.00 -999 ? >GLN^E 3 -18.96 17.05 6.00 -20.53 15.68 6.53 -19.74 16.37 6.27 2 0 1000.00 -999 ? >GLU^E 4 -11.37 14.01 7.79 -11.06 12.02 8.49 -11.22 13.02 8.14 2 0 1000.00 -999 ? >ALA^E 5 -11.12 17.30 4.20 -11.17 17.02 2.68 -11.14 17.16 3.44 2 0 1000.00 -999 ? >PHE^E 6 -14.64 22.36 4.78 -15.15 25.05 4.98 -14.90 23.71 4.88 3 0 1000.00 -999 ? >GLU^E 7 -14.21 19.08 9.79 -15.04 17.19 10.28 -14.62 18.14 10.04 2 0 1000.00 -999 ? >ASN^E 8 -8.15 18.49 7.03 -6.05 18.39 6.92 -7.10 18.44 6.97 2 0 1000.00 -999 ? >LYS^E 9 -8.43 22.71 5.79 -9.96 26.08 0.56 -9.20 24.39 3.18 2 0 1000.00 -999 ? >LEU^E 10 -11.41 24.71 9.13 -13.29 25.47 8.31 -12.35 25.09 8.72 3 0 1000.00 -999 ? >TYR^E 11 -6.71 21.76 12.82 -5.05 21.09 14.99 -5.88 21.42 13.90 3 0 1000.00 -999 ? >ALA^E 12 -4.59 24.22 9.09 -4.29 23.69 7.68 -4.44 23.96 8.39 2 0 1000.00 -999 ? >ASN^E 13 -7.01 28.24 7.78 -6.56 28.10 5.73 -6.79 28.17 6.76 2 0 1000.00 -999 ? >LEU^E 14 -6.77 27.34 13.36 -8.89 27.61 13.79 -7.83 27.47 13.57 3 0 1000.00 -999 ? >GLU^E 15 -1.18 26.06 11.90 0.28 25.16 10.74 -0.45 25.61 11.32 2 0 1000.00 -999 ? >ALA^E 16 -2.62 31.88 11.37 -3.23 32.40 10.04 -2.92 32.14 10.70 2 0 1000.00 -999 ? >VAL^E 17 -4.32 32.68 14.73 -6.47 32.61 15.27 -5.40 32.65 15.00 3 0 1000.00 -999 ? >ILE^E 18 -0.61 34.73 16.86 0.44 33.85 16.45 -0.08 34.29 16.66 3 0 1000.00 -999 ? >ASP^E 19 -1.71 32.64 22.04 -2.03 33.24 24.06 -1.87 32.94 23.05 2 0 1000.00 -999 ? >PRO^E 20 -2.78 38.00 21.18 -0.95 36.71 21.55 -1.87 37.35 21.37 3 0 1000.00 -999 ? >GLU^E 21 -1.19 37.08 26.62 -2.27 36.66 28.37 -1.73 36.87 27.49 2 0 1000.00 -999 ? >LEU^E 22 2.40 32.14 24.20 2.34 31.25 26.21 2.37 31.69 25.21 3 0 1000.00 -999 ? >GLY^E 23 3.64 34.52 20.41 3.35 33.80 20.68 3.49 34.16 20.54 1 0 1000.00 -999 ? >VAL^E 24 2.60 31.00 19.33 3.55 29.26 20.31 3.07 30.13 19.82 3 0 1000.00 -999 ? >ASP^E 25 -0.39 29.62 15.65 0.35 27.69 15.28 -0.02 28.65 15.46 2 0 1000.00 -999 ? >ILE^E 26 -4.82 28.80 18.81 -5.88 29.75 18.28 -5.35 29.27 18.55 3 0 1000.00 -999 ? >VAL^E 27 -2.88 25.09 16.86 -3.22 24.36 14.88 -3.05 24.72 15.87 3 0 1000.00 -999 ? >ASN^E 28 1.91 25.25 17.48 2.42 24.36 15.62 2.17 24.81 16.55 2 0 1000.00 -999 ? >LEU^E 29 -0.89 26.95 22.02 -0.06 28.61 23.02 -0.47 27.78 22.52 3 0 1000.00 -999 ? >GLY^E 30 -2.82 22.87 21.64 -3.03 23.64 21.71 -2.92 23.25 21.67 1 0 1000.00 -999 ? >LEU^E 31 -5.83 26.63 22.36 -4.82 27.92 23.74 -5.33 27.27 23.05 3 0 1000.00 -999 ? >VAL^E 32 -7.98 23.64 19.52 -8.18 24.51 17.48 -8.08 24.07 18.50 3 0 1000.00 -999 ? >TYR^E 33 -9.94 20.84 23.30 -8.57 21.31 25.70 -9.25 21.07 24.50 3 0 1000.00 -999 ? >ASP^E 34 -13.41 19.24 18.48 -14.33 17.76 17.21 -13.87 18.50 17.85 2 0 1000.00 -999 ? >VAL^E 35 -13.18 21.13 14.43 -11.85 22.38 13.17 -12.51 21.76 13.80 3 0 1000.00 -999 ? >THR^E 36 -16.39 19.92 12.84 -17.45 19.32 14.61 -16.92 19.62 13.72 2 0 1000.00 -999 ? >ALA^E 37 -18.22 21.03 9.69 -17.28 21.41 8.59 -17.75 21.22 9.14 2 0 1000.00 -999 ? >ASP^E 38 -22.87 20.51 8.89 -23.43 22.50 8.28 -23.15 21.51 8.58 2 0 1000.00 -999 ? >GLU^E 39 -24.67 18.49 3.12 -26.54 17.45 3.04 -25.60 17.97 3.08 2 0 1000.00 -999 ? >ASN^E 40 -24.70 23.70 4.72 -26.39 22.77 3.82 -25.54 23.24 4.27 2 0 1000.00 -999 ? >ASN^E 41 -19.40 24.98 4.23 -18.16 23.82 2.90 -18.78 24.40 3.56 2 0 1000.00 -999 ? >ASN^E 42 -22.41 25.44 9.45 -23.87 26.31 8.19 -23.14 25.87 8.82 2 0 1000.00 -999 ? >ALA^E 43 -18.24 25.02 11.36 -16.93 25.65 10.93 -17.59 25.34 11.14 2 0 1000.00 -999 ? >VAL^E 44 -17.96 24.51 15.09 -19.55 23.72 16.34 -18.75 24.11 15.71 3 0 1000.00 -999 ? >ILE^E 45 -13.72 26.36 16.26 -12.74 26.07 15.24 -13.23 26.21 15.75 3 0 1000.00 -999 ? >THR^E 46 -14.18 23.78 20.15 -15.30 22.17 21.03 -14.74 22.98 20.59 2 0 1000.00 -999 ? >MET?E 47 -11.17 25.28 21.96 -10.55 29.06 20.03 -10.86 27.17 20.99 2 0 1000.00 -999 ? >THR^E 48 -9.87 26.31 25.32 -8.74 25.17 26.77 -9.30 25.74 26.05 2 0 1000.00 -999 ? >MET?E 49 -7.47 29.06 26.60 -8.48 31.81 24.72 -7.98 30.43 25.66 2 0 1000.00 -999 ? >THR^E 50 -4.19 28.77 28.57 -2.68 30.08 27.76 -3.43 29.42 28.17 2 0 1000.00 -999 ? >SER^E 51 -6.04 29.82 31.72 -5.05 32.00 32.20 -5.55 30.91 31.96 2 0 1000.00 -999 ? >ILE^E 52 -10.27 29.96 34.10 -11.23 29.11 34.73 -10.75 29.54 34.42 3 0 1000.00 -999 ? >GLY^E 53 -8.40 34.05 33.60 -8.30 33.69 32.89 -8.35 33.87 33.24 1 0 1000.00 -999 ? >CYH^E 54 -7.01 34.59 30.10 -5.87 34.14 27.66 -6.44 34.37 28.88 2 0 1000.00 -999 ? >PRO^E 55 -5.78 38.51 30.53 -7.37 37.58 29.27 -6.57 38.05 29.90 3 0 1000.00 -999 ? >MET?E 56 -7.01 37.58 25.33 -4.91 39.90 24.59 -5.96 38.74 24.96 2 0 1000.00 -999 ? >ALA^E 57 -9.99 35.22 24.90 -10.81 34.63 26.06 -10.40 34.92 25.48 2 0 1000.00 -999 ? >GLY^E 58 -12.36 37.70 23.22 -11.55 37.52 23.02 -11.96 37.61 23.12 1 0 1000.00 -999 ? >GLN^E 59 -8.01 40.69 20.75 -6.68 40.61 19.11 -7.34 40.65 19.93 2 0 1000.00 -999 ? >ILE^E 60 -8.03 34.12 20.96 -7.02 33.22 21.43 -7.53 33.67 21.20 3 0 1000.00 -999 ? >VAL^E 61 -12.26 34.15 19.36 -13.94 33.39 20.53 -13.10 33.77 19.94 3 0 1000.00 -999 ? >SER^E 62 -12.79 37.15 17.09 -12.62 39.42 16.39 -12.70 38.29 16.74 2 0 1000.00 -999 ? >ASP^E 63 -8.16 36.34 15.84 -7.37 38.28 16.03 -7.77 37.31 15.93 2 0 1000.00 -999 ? >VAL^E 64 -10.61 32.80 14.73 -10.97 30.95 15.82 -10.79 31.88 15.28 3 0 1000.00 -999 ? >LYS^E 65 -13.73 34.03 12.92 -18.11 34.45 17.35 -15.92 34.24 15.13 2 0 1000.00 -999 ? >LYS^E 66 -11.86 36.68 10.98 -9.69 41.83 9.46 -10.77 39.26 10.22 2 0 1000.00 -999 ? >VAL^E 67 -9.11 34.38 9.79 -7.19 33.55 10.59 -8.15 33.96 10.19 3 0 1000.00 -999 ? >LEU^E 68 -12.20 30.61 9.56 -11.32 28.93 10.57 -11.76 29.77 10.06 3 0 1000.00 -999 ? >SER^E 69 -14.10 33.73 6.98 -14.41 35.75 8.27 -14.25 34.74 7.63 2 0 1000.00 -999 ? >THR^E 70 -11.26 35.57 5.16 -10.31 37.47 5.67 -10.78 36.52 5.42 2 0 1000.00 -999 ? >ASN^E 71 -7.60 32.40 5.13 -6.60 34.20 5.82 -7.10 33.30 5.47 2 0 1000.00 -999 ? >VAL^E 72 -11.45 30.07 3.69 -11.06 28.14 4.64 -11.25 29.11 4.17 3 0 1000.00 -999 ? >PRO^E 73 -12.99 32.72 0.56 -13.76 31.75 2.44 -13.37 32.23 1.50 3 0 1000.00 -999 ? >GLU^E 74 -15.09 26.75 1.01 -13.00 27.22 0.80 -14.05 26.98 0.90 2 0 1000.00 -999 ? >VAL^E 75 -16.99 28.42 5.11 -16.32 29.08 7.09 -16.65 28.75 6.10 3 0 1000.00 -999 ? >ASN^E 76 -21.69 28.81 5.70 -21.86 28.98 3.58 -21.78 28.89 4.64 2 0 1000.00 -999 ? >GLU^E 77 -23.98 30.66 9.92 -25.82 30.52 10.99 -24.90 30.59 10.45 2 0 1000.00 -999 ? >ILE^E 78 -17.34 30.59 12.14 -16.02 30.79 11.62 -16.68 30.69 11.88 3 0 1000.00 -999 ? >GLU^E 79 -20.90 27.61 17.75 -22.46 26.14 17.97 -21.68 26.87 17.86 2 0 1000.00 -999 ? >VAL^E 80 -16.61 29.02 18.49 -14.79 30.20 18.11 -15.70 29.61 18.30 3 0 1000.00 -999 ? >ASN^E 81 -18.04 25.93 21.84 -19.87 26.00 20.76 -18.96 25.97 21.30 2 0 1000.00 -999 ? >VAL^E 82 -14.76 28.00 24.53 -13.56 29.78 24.92 -14.16 28.89 24.73 3 0 1000.00 -999 ? >VAL^E 83 -14.55 25.05 26.95 -14.88 23.39 25.55 -14.71 24.22 26.25 3 0 1000.00 -999 ? >TRP^E 84 -14.52 27.37 30.66 -11.26 29.27 29.64 -12.89 28.32 30.15 3 0 1000.00 -999 ? >ASN^E 85 -14.08 20.16 30.94 -13.72 19.30 32.83 -13.90 19.73 31.89 2 0 1000.00 -999 ? >PRO^E 86 -9.80 17.91 27.80 -10.96 18.99 29.40 -10.38 18.45 28.60 3 0 1000.00 -999 ? >PRO^E 87 -8.58 20.59 33.25 -8.48 21.08 31.06 -8.53 20.84 32.16 3 0 1000.00 -999 ? >TRP^E 88 -3.92 23.95 26.17 -0.81 25.72 27.73 -2.37 24.84 26.95 3 0 1000.00 -999 ? >SER^E 89 -1.71 22.22 30.00 -1.17 19.87 30.08 -1.44 21.04 30.04 2 0 1000.00 -999 ? >LYS^E 90 1.65 22.78 28.38 4.96 24.44 33.52 3.30 23.61 30.95 2 0 1000.00 -999 ? >GLU^E 91 2.37 17.66 29.81 1.58 16.19 31.12 1.97 16.93 30.46 2 0 1000.00 -999 ? >ARG^E 92 -4.31 20.14 26.02 -6.28 17.88 26.02 -5.30 19.01 26.02 2 0 1000.00 -999 ? >MET?E 93 1.84 21.90 23.06 3.46 25.25 25.14 2.65 23.57 24.10 2 0 1000.00 -999 ? >SER^E 94 3.33 20.55 19.80 3.86 22.39 18.30 3.59 21.47 19.05 2 0 1000.00 -999 ? >ARG^E 95 9.31 17.07 17.35 9.48 18.72 14.75 9.40 17.89 16.05 2 0 1000.00 -999 ? >MET?E 96 7.95 22.68 17.77 10.25 22.50 15.60 9.10 22.59 16.69 2 0 1000.00 -999 ? >ALA^E 97 6.20 24.82 20.42 4.73 24.86 20.72 5.46 24.84 20.57 2 0 1000.00 -999 ? >LYS^E 98 7.97 22.91 23.21 4.44 17.82 24.86 6.21 20.36 24.03 2 0 1000.00 -999 ? >ILE^E 99 11.69 22.91 20.04 12.44 22.20 19.16 12.07 22.56 19.60 3 0 1000.00 -999 ? >ALA^E 100 10.68 27.15 20.68 9.67 27.74 19.74 10.17 27.44 20.21 2 0 1000.00 -999 ? >LEU^E 101 8.06 27.63 24.77 6.34 28.99 24.34 7.20 28.31 24.55 3 0 1000.00 -999 ? >GLY^E 102 12.49 26.32 25.91 12.43 26.95 25.35 12.46 26.63 25.63 1 0 1000.00 -999 ? >ILE^E 103 14.89 28.53 22.44 16.29 27.89 22.16 15.59 28.21 22.30 3 0 1000.00 -999 ? >ARG^E 104 11.11 31.92 19.80 8.72 33.49 18.71 9.91 32.70 19.25 2 0 1000.00 -999 ? >ALA^F 0 12.69 9.80 17.61 11.20 9.93 17.28 11.95 9.87 17.45 2 0 1000.00 -999 ? >MET?F 1 14.15 10.40 21.10 13.35 9.95 24.53 13.75 10.17 22.81 2 0 1000.00 -999 ? >SER^F 2 17.63 11.69 20.35 18.85 10.45 18.68 18.24 11.07 19.51 2 0 1000.00 -999 ? >GLN^F 3 16.02 11.23 15.37 14.70 10.04 14.19 15.36 10.64 14.78 2 0 1000.00 -999 ? >GLU^F 4 11.87 16.30 19.90 11.62 17.32 21.73 11.74 16.81 20.81 2 0 1000.00 -999 ? >ALA^F 5 17.17 16.47 21.22 17.96 15.50 22.09 17.56 15.99 21.66 2 0 1000.00 -999 ? >PHE^F 6 20.43 16.39 15.93 22.15 17.10 13.87 21.29 16.75 14.90 3 0 1000.00 -999 ? >GLU^F 7 14.70 17.79 15.13 13.01 16.49 15.28 13.85 17.14 15.20 2 0 1000.00 -999 ? >ASN^F 8 16.12 20.69 21.13 16.21 22.20 22.62 16.17 21.44 21.87 2 0 1000.00 -999 ? >LYS^F 9 20.09 21.77 19.32 25.85 19.52 19.43 22.97 20.64 19.37 2 0 1000.00 -999 ? >LEU^F 10 19.23 22.00 14.48 20.01 20.37 13.28 19.62 21.18 13.88 3 0 1000.00 -999 ? >TYR^F 11 14.68 25.90 17.38 12.80 27.95 17.63 13.74 26.92 17.51 3 0 1000.00 -999 ? >ALA^F 12 19.09 26.70 19.35 19.69 25.95 20.54 19.39 26.32 19.95 2 0 1000.00 -999 ? >ASN^F 13 22.86 26.27 16.29 24.24 25.56 17.75 23.55 25.92 17.02 2 0 1000.00 -999 ? >LEU^F 14 18.27 28.90 14.09 18.19 27.59 12.36 18.23 28.24 13.22 3 0 1000.00 -999 ? >GLU^F 15 18.59 31.73 19.24 18.78 31.78 21.32 18.69 31.76 20.28 2 0 1000.00 -999 ? >ALA^F 16 23.13 32.97 15.45 24.39 32.14 15.42 23.76 32.56 15.43 2 0 1000.00 -999 ? >VAL^F 17 21.31 33.77 12.17 20.82 32.43 10.49 21.07 33.10 11.33 3 0 1000.00 -999 ? >ILE^F 18 21.39 38.53 12.44 21.34 38.61 13.89 21.36 38.57 13.16 3 0 1000.00 -999 ? >ASP^F 19 16.30 39.23 10.07 15.32 40.40 8.59 15.81 39.81 9.33 2 0 1000.00 -999 ? >PRO^F 20 20.80 40.85 7.32 19.50 41.66 8.96 20.15 41.25 8.14 3 0 1000.00 -999 ? >GLU^F 21 16.09 44.05 5.85 14.40 44.22 4.56 15.24 44.14 5.20 2 0 1000.00 -999 ? >LEU^F 22 14.49 43.09 11.94 12.45 43.55 11.39 13.47 43.32 11.66 3 0 1000.00 -999 ? >GLY^F 23 18.77 43.38 13.81 18.09 42.91 13.80 18.43 43.15 13.80 1 0 1000.00 -999 ? >VAL^F 24 17.05 40.40 15.45 15.09 40.71 16.43 16.07 40.55 15.94 3 0 1000.00 -999 ? >ASP^F 25 18.58 35.82 16.06 17.41 35.34 17.73 18.00 35.58 16.89 2 0 1000.00 -999 ? >ILE^F 26 15.76 33.67 11.74 16.69 33.02 10.79 16.22 33.35 11.26 3 0 1000.00 -999 ? >VAL^F 27 14.40 32.45 16.07 15.34 30.90 17.35 14.87 31.67 16.71 3 0 1000.00 -999 ? >ASN^F 28 14.11 36.35 18.99 14.94 35.39 20.69 14.52 35.87 19.84 2 0 1000.00 -999 ? >LEU^F 29 12.16 37.32 13.81 12.55 39.30 13.09 12.36 38.31 13.45 3 0 1000.00 -999 ? >GLY^F 30 9.49 33.79 14.83 9.97 34.05 14.25 9.73 33.92 14.54 1 0 1000.00 -999 ? >LEU^F 31 11.67 33.74 10.56 11.54 35.72 9.71 11.61 34.73 10.14 3 0 1000.00 -999 ? >VAL^F 32 11.42 29.32 11.93 13.31 28.51 12.51 12.36 28.92 12.22 3 0 1000.00 -999 ? >TYR^F 33 6.82 28.53 10.16 5.55 30.94 9.69 6.18 29.74 9.93 3 0 1000.00 -999 ? >ASP^F 34 8.99 22.75 10.85 8.54 20.78 11.65 8.76 21.76 11.25 2 0 1000.00 -999 ? >VAL^F 35 13.06 21.76 12.32 14.79 22.65 13.28 13.93 22.21 12.80 3 0 1000.00 -999 ? >THR^F 36 13.26 18.07 11.52 11.49 17.95 10.24 12.37 18.01 10.88 2 0 1000.00 -999 ? >ALA^F 37 16.15 15.59 11.57 17.22 15.75 12.65 16.69 15.67 12.11 2 0 1000.00 -999 ? >ASP^F 38 16.32 11.47 9.02 18.06 12.06 7.96 17.19 11.77 8.49 2 0 1000.00 -999 ? >GLU^F 39 18.47 6.79 11.16 16.89 6.01 9.98 17.68 6.40 10.57 2 0 1000.00 -999 ? >ASN^F 40 20.93 9.85 8.15 20.54 7.80 7.68 20.73 8.83 7.92 2 0 1000.00 -999 ? >ASN^F 41 22.73 13.75 11.75 22.74 13.42 13.86 22.73 13.59 12.80 2 0 1000.00 -999 ? >ASN^F 42 19.60 14.54 6.62 20.93 13.05 5.85 20.26 13.80 6.24 2 0 1000.00 -999 ? >ALA^F 43 18.10 18.35 8.74 18.84 19.35 9.61 18.47 18.85 9.18 2 0 1000.00 -999 ? >VAL^F 44 15.16 20.18 7.16 13.76 19.27 5.75 14.46 19.72 6.45 3 0 1000.00 -999 ? >ILE^F 45 15.68 24.83 8.39 16.07 24.80 9.73 15.87 24.81 9.06 3 0 1000.00 -999 ? >THR^F 46 11.11 25.17 7.33 9.36 24.01 6.84 10.24 24.59 7.08 2 0 1000.00 -999 ? >MET?F 47 10.90 28.95 7.67 14.99 30.29 7.16 12.94 29.62 7.41 2 0 1000.00 -999 ? >THR^F 48 9.33 32.07 6.20 7.43 33.10 6.67 8.38 32.58 6.44 2 0 1000.00 -999 ? >MET?F 49 10.51 35.69 5.71 13.76 35.06 4.80 12.13 35.38 5.25 2 0 1000.00 -999 ? >THR^F 50 8.99 38.88 7.19 10.57 40.20 7.90 9.78 39.54 7.55 2 0 1000.00 -999 ? >SER^F 51 7.48 39.40 3.71 8.43 41.53 3.19 7.95 40.47 3.45 2 0 1000.00 -999 ? >ILE^F 52 6.57 37.54 -0.73 6.27 37.13 -1.63 6.42 37.34 -1.18 3 0 1000.00 -999 ? >GLY^F 53 10.42 39.88 -1.81 10.51 39.69 -1.02 10.46 39.78 -1.41 1 0 1000.00 -999 ? >CYH^F 54 12.53 40.54 1.30 13.94 40.03 3.72 13.24 40.29 2.51 2 0 1000.00 -999 ? >PRO^F 55 15.11 43.74 0.32 15.23 41.52 0.09 15.17 42.63 0.21 3 0 1000.00 -999 ? >MET?F 56 17.78 39.59 2.37 20.17 41.61 3.02 18.97 40.60 2.70 2 0 1000.00 -999 ? >ALA^F 57 15.98 36.26 1.92 14.68 35.99 1.15 15.33 36.13 1.54 2 0 1000.00 -999 ? >GLY^F 58 18.84 34.67 -0.08 18.92 35.08 0.63 18.88 34.87 0.27 1 0 1000.00 -999 ? >GLN^F 59 22.41 37.45 4.13 23.42 39.31 4.57 22.92 38.38 4.35 2 0 1000.00 -999 ? >ILE^F 60 18.03 34.92 5.78 17.10 35.50 6.60 17.56 35.21 6.19 3 0 1000.00 -999 ? >VAL^F 61 19.08 31.07 3.64 17.78 30.08 2.16 18.43 30.57 2.90 3 0 1000.00 -999 ? >SER^F 62 22.91 30.90 3.04 23.44 32.03 0.97 23.18 31.47 2.01 2 0 1000.00 -999 ? >ASP^F 63 23.10 33.23 7.30 24.28 34.85 6.67 23.69 34.04 6.98 2 0 1000.00 -999 ? >VAL^F 64 21.25 29.18 7.93 19.16 28.57 8.07 20.20 28.88 8.00 3 0 1000.00 -999 ? >LYS^F 65 23.34 26.59 6.04 20.99 25.15 0.26 22.17 25.87 3.15 2 0 1000.00 -999 ? >LYS^F 66 26.63 28.21 7.00 31.35 31.22 7.20 28.99 29.71 7.10 2 0 1000.00 -999 ? >VAL^F 67 25.82 28.47 10.72 24.71 29.83 12.00 25.26 29.15 11.36 3 0 1000.00 -999 ? >LEU^F 68 23.11 24.37 10.61 21.19 24.72 11.56 22.15 24.55 11.08 3 0 1000.00 -999 ? >SER^F 69 27.21 23.24 9.13 27.62 24.58 7.13 27.41 23.91 8.13 2 0 1000.00 -999 ? >THR^F 70 29.86 25.17 11.03 30.89 27.00 10.52 30.37 26.08 10.78 2 0 1000.00 -999 ? >ASN^F 71 27.60 26.36 15.05 28.52 28.26 14.77 28.06 27.31 14.91 2 0 1000.00 -999 ? >VAL^F 72 26.90 21.74 14.66 24.78 21.44 15.15 25.84 21.59 14.90 3 0 1000.00 -999 ? >PRO^F 73 30.97 20.24 15.07 29.25 19.94 13.67 30.11 20.09 14.37 3 0 1000.00 -999 ? >GLU^F 74 27.56 16.37 15.92 26.44 17.86 16.90 27.00 17.12 16.41 2 0 1000.00 -999 ? >VAL^F 75 24.65 17.56 10.92 24.11 19.69 10.99 24.38 18.63 10.96 3 0 1000.00 -999 ? >ASN^F 76 24.75 14.72 7.10 26.00 13.32 8.10 25.38 14.02 7.60 2 0 1000.00 -999 ? >GLU^F 77 21.79 17.43 2.40 19.86 17.10 1.58 20.83 17.26 1.99 2 0 1000.00 -999 ? >ILE^F 78 21.55 21.88 6.01 22.07 22.76 6.97 21.81 22.32 6.49 3 0 1000.00 -999 ? >GLU^F 79 15.85 20.07 3.19 14.72 18.90 1.79 15.29 19.49 2.49 2 0 1000.00 -999 ? >VAL^F 80 15.93 25.03 3.92 16.94 26.79 4.65 16.44 25.91 4.29 3 0 1000.00 -999 ? >ASN^F 81 11.35 23.90 3.22 12.05 21.93 2.81 11.70 22.91 3.01 2 0 1000.00 -999 ? >VAL^F 82 10.99 28.53 2.59 12.08 30.38 2.28 11.54 29.46 2.44 3 0 1000.00 -999 ? >VAL^F 83 7.22 28.80 2.84 6.88 27.14 4.22 7.05 27.97 3.53 3 0 1000.00 -999 ? >TRP^F 84 6.14 31.74 -0.33 8.55 34.42 1.28 7.34 33.08 0.47 3 0 1000.00 -999 ? >ASN^F 85 0.85 29.13 3.94 -0.47 30.49 3.03 0.19 29.81 3.49 2 0 1000.00 -999 ? >PRO^F 86 1.35 29.87 9.53 1.15 30.12 7.31 1.25 29.99 8.42 3 0 1000.00 -999 ? >PRO^F 87 -0.17 34.85 6.70 1.74 33.69 6.85 0.79 34.27 6.78 3 0 1000.00 -999 ? >TRP^F 88 7.28 36.07 11.32 7.58 39.98 11.49 7.43 38.03 11.40 3 0 1000.00 -999 ? >SER^F 89 3.37 38.65 11.55 1.61 38.00 13.04 2.49 38.32 12.29 2 0 1000.00 -999 ? >LYS^F 90 4.96 40.60 14.41 1.97 46.06 14.22 3.47 43.33 14.32 2 0 1000.00 -999 ? >GLU^F 91 0.29 39.55 16.23 -1.79 39.07 16.01 -0.75 39.31 16.12 2 0 1000.00 -999 ? >ARG^F 92 4.20 33.80 12.93 2.57 31.21 12.94 3.38 32.50 12.93 2 0 1000.00 -999 ? >MET?F 93 7.99 37.45 17.90 8.91 41.22 16.19 8.45 39.34 17.05 2 0 1000.00 -999 ? >SER^F 94 9.40 36.24 21.23 11.76 36.81 21.23 10.58 36.52 21.23 2 0 1000.00 -999 ? >ARG^F 95 9.03 37.74 28.42 12.04 37.24 28.93 10.53 37.49 28.68 2 0 1000.00 -999 ? >MET?F 96 12.47 39.52 24.19 14.21 39.95 26.91 13.34 39.74 25.55 2 0 1000.00 -999 ? >ALA^F 97 12.01 40.56 20.55 11.76 39.68 19.30 11.89 40.12 19.92 2 0 1000.00 -999 ? >LYS^F 98 8.79 42.46 21.43 3.94 38.47 20.90 6.37 40.47 21.16 2 0 1000.00 -999 ? >ILE^F 99 11.15 43.52 25.59 11.26 43.37 27.01 11.21 43.45 26.30 3 0 1000.00 -999 ? >ALA^F 100 13.57 45.03 22.18 14.56 44.05 21.56 14.07 44.54 21.87 2 0 1000.00 -999 ? >LEU^F 101 10.77 45.45 18.21 12.50 44.76 16.98 11.63 45.11 17.60 3 0 1000.00 -999 ? >GLY^F 102 9.57 48.51 21.58 10.37 48.53 21.40 9.97 48.52 21.49 1 0 1000.00 -999 ? >ILE^F 103 13.63 49.94 23.65 13.47 50.97 24.66 13.55 50.45 24.15 3 0 1000.00 -999 ? >ARG^F 104 17.50 47.22 20.47 19.28 45.82 18.39 18.39 46.52 19.43 2 0 1000.00 -999 ? >ASP^F 105 13.87 51.78 15.55 12.68 51.14 13.92 13.28 51.46 14.74 2 0 1000.00 -999 ?