REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 16-MAY-07 2PYQ COMPND UNCHARACTERIZED PROTEIN; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: JANNASCHIA SP. CCS1; SOURCE 3 ORGANISM_TAXID: 290400; SOURCE 4 GENE: YP_512017.1, JANN_4075; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 21 8 HET MSE A 25 8 HET MSE A 64 13 HET MSE A 76 8 HET MSE A 101 13 HET MSE B 1 8 HET MSE B 21 8 HET MSE B 25 8 HET MSE B 64 8 HET MSE B 76 8 HET MSE B 101 13 HET MSE C 1 8 HET MSE C 21 13 HET MSE C 25 8 HET MSE C 64 8 HET MSE C 76 8 HET MSE C 101 8 HET MSE D 1 8 HET MSE D 21 8 HET MSE D 25 8 HET MSE D 64 8 HET MSE D 76 8 HET MSE D 101 8 HET PG4 D 114 7 HET PG4 D 115 7 SITE 1 AC1 5 LYS B 66 VAL B 111 TYR B 112 SER D 110 SITE 1 AC2 7 ASP D 5 ILE D 8 MSE D 25 ALA D 53 >GLY.A 0 -13.07 18.21 42.01 -13.30 17.54 41.54 -13.19 17.87 41.77 1 0 47.65 -999 ? C1 PG4 D 114 >MET?A 1 -12.19 19.26 38.52 -15.34 20.13 37.43 -13.76 19.69 37.98 2 0 50.90 -999 ? C1 PG4 D 114 >GLY~A 2 -8.75 17.58 38.34 -8.82 18.42 38.51 -8.79 18.00 38.42 1 0 46.69 -999 ? C1 PG4 D 114 >LYS~A 3 -5.29 19.10 38.50 -2.40 21.80 42.23 -3.84 20.45 40.36 2 0 38.21 -999 ? C1 PG4 D 114 >ASP~A 5 -9.61 21.52 34.71 -9.98 20.43 32.86 -9.80 20.98 33.79 2 0 49.61 -999 ? C1 PG4 D 114 >ASP~A 6 -7.02 22.85 39.44 -8.72 21.87 40.34 -7.87 22.36 39.89 2 0 43.71 -999 ? C1 PG4 D 114 >LEU~A 7 -2.82 23.71 36.22 -1.13 23.11 37.40 -1.97 23.41 36.81 3 0 40.68 -999 ? C1 PG4 D 114 >ILE~A 8 -5.96 25.47 32.27 -5.99 25.10 30.90 -5.98 25.29 31.58 3 0 46.20 -999 ? C1 PG4 D 114 >ALA~A 9 -8.01 27.97 35.57 -9.04 27.29 36.45 -8.53 27.63 36.01 2 0 44.45 -999 ? C1 PG4 D 114 >GLN~A 10 -3.48 29.36 39.70 -4.66 30.62 40.97 -4.07 29.99 40.33 2 0 37.56 -999 ? C1 PG4 D 114 >TYR~A 11 -1.79 28.39 34.04 -0.14 26.21 34.60 -0.96 27.30 34.32 3 0 40.51 -999 ? C1 PG4 D 114 >ALA~A 12 -6.18 32.24 33.38 -7.48 31.60 32.94 -6.83 31.92 33.16 2 0 44.65 -999 ? O3 PG4 D 115 >ASP~A 13 -7.31 33.14 38.03 -8.33 34.38 39.46 -7.82 33.76 38.74 2 0 38.22 -999 ? O3 PG4 D 115 >ASP~A 14 -1.97 34.17 37.11 -1.58 33.23 38.95 -1.77 33.70 38.03 2 0 36.17 -999 ? C1 PG4 D 114 >LEU~A 15 -3.49 35.75 32.26 -1.91 34.82 31.08 -2.70 35.28 31.67 3 0 42.07 -999 ? C1 PG4 D 114 >ARG~A 16 -10.40 38.48 33.79 -11.18 39.52 30.93 -10.79 39.00 32.36 2 0 42.96 -999 ? O3 PG4 D 115 >ASN~A 17 -6.98 38.66 38.82 -9.00 38.47 38.19 -7.99 38.56 38.51 2 0 36.92 -999 ? O3 PG4 D 115 >LYS~A 18 -2.36 39.68 38.37 -0.92 34.74 42.05 -1.64 37.21 40.21 2 0 33.35 -999 ? C1 PG4 D 114 >CYH.A 19 -1.01 40.61 34.90 0.48 38.22 34.74 -0.27 39.41 34.82 2 0 37.53 -999 ? C1 PG4 D 114 >GLY.A 20 -4.05 42.67 33.69 -3.72 42.08 33.29 -3.88 42.38 33.49 1 0 37.62 -999 ? O3 PG4 D 115 >MET?A 21 -4.51 40.78 30.39 -0.59 39.43 29.53 -2.55 40.10 29.96 2 0 42.36 -999 ? C1 PG4 D 114 >PRO.A 23 -7.72 34.99 30.38 -6.77 36.10 28.69 -7.24 35.55 29.54 3 0 45.12 -999 ? O3 PG4 D 115 >ASP~A 24 -5.61 34.21 23.84 -6.00 33.21 22.01 -5.80 33.71 22.92 2 0 51.96 -999 ? C1 PG4 D 114 >MET?A 25 -7.73 30.46 26.24 -8.57 30.88 29.48 -8.15 30.67 27.86 2 0 47.99 -999 ? O3 PG4 D 115 >ALA~A 26 -6.99 28.65 22.97 -7.51 29.05 21.60 -7.25 28.85 22.28 2 0 53.78 -999 ? C1 PG4 D 114 >LEU~A 27 -2.88 31.30 22.91 -0.85 31.83 22.37 -1.86 31.57 22.64 3 0 49.43 -999 ? C1 PG4 D 114 >LEU~A 28 -3.96 29.83 27.95 -3.33 30.05 30.04 -3.65 29.94 29.00 3 0 45.53 -999 ? C1 PG4 D 114 >GLU~A 29 -5.59 23.58 25.56 -5.24 22.50 27.34 -5.41 23.04 26.45 2 0 49.74 -999 ? C1 PG4 D 114 >LYS~A 30 -1.48 25.16 23.51 -4.44 27.61 18.51 -2.96 26.39 21.01 2 0 54.93 -999 ? C1 PG4 D 114 >VAL~A 31 1.24 26.68 25.77 1.90 28.72 26.26 1.57 27.70 26.02 3 0 45.66 -999 ? C1 PG4 D 114 >THR~A 32 0.16 24.41 28.64 -1.35 24.61 30.15 -0.60 24.51 29.39 2 0 44.72 -999 ? C1 PG4 D 114 >LYS~A 33 0.39 21.31 26.41 -4.67 20.55 24.09 -2.14 20.93 25.25 2 0 52.56 -999 ? C1 PG4 D 114 >GLY~A 34 3.97 22.31 25.55 3.67 22.25 26.27 3.82 22.28 25.91 1 0 46.63 -999 ? C1 PG4 D 114 >CYH~A 35 4.96 22.67 29.22 4.67 25.34 29.73 4.82 24.01 29.48 2 0 41.80 -999 ? C1 PG4 D 114 >GLY~A 36 3.96 19.00 29.89 3.31 19.48 29.97 3.64 19.24 29.93 1 0 44.47 -999 ? C1 PG4 D 114 >PRO.A 37 3.06 15.22 32.01 1.94 17.08 31.36 2.50 16.15 31.69 3 0 45.16 -999 ? C1 PG4 D 114 >ALA.A 38 -0.45 18.48 34.75 -1.88 18.24 35.17 -1.17 18.36 34.96 2 0 43.97 -999 ? C1 PG4 D 114 >ILE.A 39 3.24 19.94 37.48 3.78 20.18 36.78 3.51 20.06 37.13 3 0 38.81 -999 ? C1 PG4 D 114 >TYR.A 40 -0.38 16.02 41.08 -2.43 14.62 39.79 -1.40 15.32 40.44 3 0 41.94 -999 ? C1 PG4 D 114 >ASN~A 41 5.61 18.63 42.52 7.26 19.45 43.59 6.43 19.04 43.05 2 0 32.92 -999 ? C1 PG4 D 114 >ASP~A 43 8.71 22.91 43.84 8.40 23.20 45.95 8.55 23.05 44.90 2 0 28.66 -999 ? C1 PG4 D 114 >ALA~A 44 8.23 22.17 39.48 8.06 20.69 39.22 8.15 21.43 39.35 2 0 34.82 -999 ? C1 PG4 D 114 >SER~A 45 5.59 24.33 37.69 3.68 24.67 39.17 4.63 24.50 38.43 2 0 35.17 -999 ? C1 PG4 D 114 >THR~A 46 7.02 27.75 38.72 6.38 27.82 40.81 6.70 27.79 39.77 2 0 31.25 -999 ? C1 PG4 D 114 >VAL.A 47 9.87 30.00 37.54 10.05 30.86 35.51 9.96 30.43 36.53 3 0 32.19 -999 ? C1 PG4 D 114 >ALA.A 48 12.36 31.63 39.95 13.59 30.93 40.56 12.97 31.28 40.26 2 0 27.10 -999 ? C1 PG4 D 114 >GLY.A 49 12.20 35.21 38.60 12.75 34.91 39.09 12.48 35.06 38.84 1 0 28.45 -999 ? C1 PG4 D 114 >SER.A 50 15.32 36.29 40.54 15.02 35.39 42.77 15.17 35.84 41.66 2 0 23.55 -999 ? C1 PG4 D 114 >ASP~A 51 17.25 31.97 39.46 18.94 30.77 39.10 18.10 31.37 39.28 2 0 27.08 -999 ? C1 PG4 D 114 >THR~A 52 19.94 34.53 36.45 21.76 35.79 36.38 20.85 35.16 36.41 2 0 28.21 -999 ? O1 PG4 D 114 >ALA~A 53 20.60 30.99 35.11 21.36 29.86 35.85 20.98 30.43 35.48 2 0 30.15 -999 ? C1 PG4 D 114 >GLU~A 54 14.66 30.36 36.03 13.56 28.69 36.49 14.11 29.52 36.26 2 0 31.43 -999 ? C1 PG4 D 114 >LEU~A 55 16.34 34.74 33.36 14.83 35.63 34.65 15.58 35.19 34.01 3 0 31.68 -999 ? C1 PG4 D 114 >GLU~A 56 21.44 33.48 31.57 21.49 35.14 30.27 21.47 34.31 30.92 2 0 34.34 -999 ? O1 PG4 D 114 >THR~A 57 17.63 28.96 30.16 17.71 27.10 31.28 17.67 28.03 30.72 2 0 35.75 -999 ? C1 PG4 D 114 >ILE~A 58 13.35 31.42 29.99 12.16 31.76 30.69 12.75 31.59 30.34 3 0 36.52 -999 ? C1 PG4 D 114 >LYS~A 59 16.17 32.67 26.69 20.82 36.78 25.38 18.49 34.73 26.03 2 0 39.07 -999 ? O1 PG4 D 114 >LYS~A 60 18.16 29.81 25.14 21.92 26.47 29.09 20.04 28.14 27.12 2 0 37.60 -999 ? C1 PG4 D 114 >ASN~A 61 15.56 25.94 26.53 17.39 24.97 26.99 16.48 25.46 26.76 2 0 40.51 -999 ? C1 PG4 D 114 >PHE~A 62 9.99 29.44 25.70 7.37 30.02 24.85 8.68 29.73 25.28 3 0 42.89 -999 ? C1 PG4 D 114 >LEU.A 63 13.35 33.35 23.69 12.10 34.67 24.90 12.72 34.01 24.30 3 0 41.87 -999 ? C1 PG4 D 114 >MET?A 64 15.64 30.91 20.89 19.23 32.51 22.42 17.43 31.71 21.66 2 0 42.71 -999 ? O1 PG4 D 114 >LEU.A 67 9.58 31.58 20.28 7.87 31.56 21.64 8.73 31.57 20.96 3 0 46.52 -999 ? C1 PG4 D 114 >GLY.A 68 12.88 30.75 16.96 12.74 31.28 17.49 12.81 31.01 17.23 1 0 49.37 -999 ? C1 PG4 D 114 >LEU.A 69 13.46 34.96 19.28 11.51 35.89 19.52 12.48 35.42 19.40 3 0 46.51 -999 ? C1 PG4 D 114 >ALA.A 70 17.51 35.49 17.44 17.86 36.41 16.30 17.69 35.95 16.87 2 0 48.44 -999 ? O1 PG4 D 114 >ASP.A 71 21.48 35.79 20.31 22.34 36.06 22.26 21.91 35.93 21.29 2 0 42.12 -999 ? O1 PG4 D 114 >SER~A 72 19.73 40.05 21.11 17.52 40.40 20.17 18.62 40.23 20.64 2 0 44.55 -999 ? O1 PG4 D 114 >SER~A 74 15.41 42.34 23.26 15.11 41.35 21.10 15.26 41.85 22.18 2 0 44.11 -999 ? O1 PG4 D 114 >LEU~A 75 16.06 37.52 24.12 15.63 36.60 22.16 15.84 37.06 23.14 3 0 42.02 -999 ? O1 PG4 D 114 >MET?A 76 16.33 39.31 28.16 17.09 37.76 30.97 16.71 38.54 29.57 2 0 34.08 -999 ? O1 PG4 D 114 >GLY~A 77 14.51 42.68 27.95 14.23 41.89 27.88 14.37 42.28 27.92 1 0 37.67 -999 ? O1 PG4 D 114 >GLY~A 78 11.31 40.78 27.15 11.86 40.63 27.76 11.58 40.71 27.45 1 0 39.25 -999 ? C1 PG4 D 114 >ILE~A 79 13.14 37.29 30.08 13.71 36.02 30.09 13.42 36.66 30.08 3 0 35.88 -999 ? C1 PG4 D 114 >GLN~A 80 15.07 41.40 32.76 16.81 42.63 32.42 15.94 42.02 32.59 2 0 32.78 -999 ? O1 PG4 D 114 >SER~A 81 9.37 42.84 31.24 7.79 43.89 29.72 8.58 43.37 30.48 2 0 38.37 -999 ? C1 PG4 D 114 >VAL~A 82 7.16 39.73 31.66 6.70 37.98 30.36 6.93 38.86 31.01 3 0 37.27 -999 ? C1 PG4 D 114 >ILE~A 83 10.08 38.58 35.42 9.99 37.28 36.11 10.03 37.93 35.76 3 0 31.67 -999 ? C1 PG4 D 114 >THR~A 85 4.41 42.43 34.84 3.52 42.66 32.92 3.97 42.54 33.88 2 0 37.44 -999 ? C1 PG4 D 114 >TYR~A 86 3.71 36.57 36.78 2.36 34.15 37.08 3.03 35.36 36.93 3 0 34.44 -999 ? C1 PG4 D 114 >GLY~A 87 5.09 41.04 39.81 5.59 40.46 39.60 5.34 40.75 39.71 1 0 30.74 -999 ? C1 PG4 D 114 >SER.A 89 5.89 40.12 45.06 5.25 42.25 46.17 5.57 41.19 45.62 2 0 25.93 -999 ? C1 PG4 D 114 >GLU.A 90 3.40 35.64 41.43 1.97 35.04 42.86 2.69 35.34 42.14 2 0 30.68 -999 ? C1 PG4 D 114 >ARG.A 91 7.12 34.74 48.27 4.89 36.88 48.78 6.00 35.81 48.52 2 0 24.35 -999 ? C1 PG4 D 114 >ASN.A 92 3.13 30.74 42.89 3.39 29.83 44.80 3.26 30.29 43.84 2 0 29.54 -999 ? C1 PG4 D 114 >LYS.A 93 5.21 32.60 38.83 8.06 36.95 40.59 6.64 34.77 39.71 2 0 28.44 -999 ? C1 PG4 D 114 >TYR~A 94 1.72 28.98 37.88 0.53 28.31 40.33 1.13 28.64 39.11 3 0 35.33 -999 ? C1 PG4 D 114 >ARG~A 95 8.61 26.12 32.58 9.87 25.77 35.44 9.24 25.95 34.01 2 0 34.69 -999 ? C1 PG4 D 114 >ALA~A 96 3.03 28.36 31.50 1.79 27.43 31.72 2.41 27.90 31.61 2 0 40.93 -999 ? C1 PG4 D 114 >VAL~A 97 1.97 31.94 32.35 0.76 32.82 33.92 1.37 32.38 33.14 3 0 38.88 -999 ? C1 PG4 D 114 >VAL~A 98 5.51 33.25 31.69 7.35 33.41 32.87 6.43 33.33 32.28 3 0 36.83 -999 ? C1 PG4 D 114 >TYR~A 99 7.12 29.19 28.62 9.57 28.01 29.40 8.35 28.60 29.01 3 0 39.92 -999 ? C1 PG4 D 114 >TYR~A 100 -0.22 33.22 27.66 -2.41 34.67 26.67 -1.31 33.95 27.17 3 0 45.03 -999 ? C1 PG4 D 114 >MET?A 101 3.39 36.22 28.12 2.86 37.65 32.12 3.13 36.93 30.12 2 0 38.33 -999 ? C1 PG4 D 114 >LEU~A 102 7.74 34.96 26.50 9.34 35.38 27.90 8.54 35.17 27.20 3 0 40.30 -999 ? C1 PG4 D 114 >THR~A 103 4.75 34.35 23.17 4.04 32.35 22.73 4.39 33.35 22.95 2 0 46.50 -999 ? C1 PG4 D 114 >LYS~A 104 2.33 37.34 23.19 -2.17 37.57 21.98 0.08 37.45 22.59 2 0 49.59 -999 ? C1 PG4 D 114 >HIS~A 105 7.11 40.87 25.01 8.40 42.52 25.16 7.76 41.70 25.09 3 0 42.43 -999 ? C1 PG4 D 114 >PHE~A 106 9.35 38.11 21.86 11.37 38.87 23.60 10.36 38.49 22.73 3 0 43.72 -999 ? C1 PG4 D 114 >GLY.A 107 4.07 38.10 18.50 4.58 37.55 18.73 4.33 37.83 18.61 1 0 49.86 -999 ? C1 PG4 D 114 >LYS~A 108 4.82 34.37 18.13 9.21 34.28 15.02 7.01 34.32 16.57 2 0 51.66 -999 ? C1 PG4 D 114 >GLU~A 109 -0.19 34.79 19.85 0.63 36.71 19.36 0.22 35.75 19.61 2 0 50.57 -999 ? C1 PG4 D 114 >SER~A 110 1.17 31.28 15.30 2.56 32.37 13.62 1.86 31.83 14.46 2 0 55.35 -999 ? C1 PG4 D 114 >VAL~A 111 4.11 28.94 16.14 5.81 29.91 17.23 4.96 29.43 16.69 3 0 52.12 -999 ? C1 PG4 D 114 >TYR~A 112 2.08 27.64 20.84 3.90 27.82 22.96 2.99 27.73 21.90 3 0 48.55 -999 ? C1 PG4 D 114 >GLY~A 113 -0.76 26.49 15.48 -0.95 26.98 16.11 -0.86 26.73 15.80 1 0 56.05 -999 ? C1 PG4 D 114 >GLY.B 0 3.41 45.74 45.83 3.28 46.45 46.30 3.34 46.10 46.06 1 0 25.18 -999 ? O3 PG4 D 115 >MET?B 1 4.32 44.72 49.41 1.25 43.71 50.36 2.78 44.21 49.89 2 0 22.65 -999 ? O3 PG4 D 115 >GLY~B 2 7.82 46.33 49.40 7.73 45.49 49.26 7.78 45.91 49.33 1 0 22.75 -999 ? O3 PG4 D 115 >LYS~B 3 11.28 44.77 49.31 14.48 41.56 47.24 12.88 43.17 48.28 2 0 19.53 -999 ? C1 PG4 D 114 >ASP~B 5 6.85 42.55 52.61 5.14 41.28 52.94 5.99 41.92 52.77 2 0 21.67 -999 ? C1 PG4 D 114 >ASP~B 6 9.52 41.06 48.29 7.80 42.06 47.41 8.66 41.56 47.85 2 0 23.27 -999 ? C1 PG4 D 114 >LEU~B 7 13.73 40.17 51.60 15.42 40.86 50.44 14.57 40.51 51.02 3 0 16.12 -999 ? C1 PG4 D 114 >ILE~B 8 10.46 38.45 55.48 10.34 38.83 56.90 10.40 38.64 56.19 3 0 15.40 -999 ? C1 PG4 D 114 >ALA~B 9 8.51 35.97 52.18 7.48 36.65 51.28 8.00 36.31 51.73 2 0 20.80 -999 ? C1 PG4 D 114 >GLN~B 10 13.02 34.55 48.06 11.84 33.25 46.84 12.43 33.90 47.45 2 0 21.87 -999 ? C1 PG4 D 114 >TYR~B 11 14.72 35.52 53.75 16.39 37.71 53.19 15.55 36.61 53.47 3 0 13.72 -999 ? C1 PG4 D 114 >ALA~B 12 10.37 31.66 54.38 9.08 32.31 54.84 9.73 31.98 54.61 2 0 18.54 -999 ? C1 PG4 D 114 >ASP~B 13 9.18 30.80 49.72 8.17 29.55 48.31 8.68 30.17 49.02 2 0 24.17 -999 ? C1 PG4 D 114 >ASP~B 14 14.53 29.82 50.69 14.94 30.76 48.84 14.73 30.29 49.77 2 0 19.64 -999 ? C1 PG4 D 114 >LEU~B 15 13.01 28.22 55.53 14.57 29.11 56.77 13.79 28.67 56.15 3 0 16.46 -999 ? C1 PG4 D 114 >ARG~B 16 6.34 25.54 54.43 5.47 24.39 57.13 5.90 24.97 55.78 2 0 24.34 -999 ? C1 PG4 D 114 >ASN~B 17 9.54 25.29 48.94 7.53 25.58 49.58 8.53 25.44 49.26 2 0 25.63 -999 ? C1 PG4 D 114 >LYS~B 18 14.15 24.25 49.37 15.50 29.28 45.85 14.83 26.76 47.61 2 0 22.49 -999 ? C1 PG4 D 114 >CYH.B 19 15.52 23.36 52.83 16.97 25.74 53.07 16.25 24.55 52.95 2 0 18.73 -999 ? C1 PG4 D 114 >GLY.B 20 12.49 21.28 53.97 12.82 21.88 54.38 12.66 21.58 54.17 1 0 23.41 -999 ? C1 PG4 D 114 >MET?B 21 12.10 23.18 57.28 16.23 24.31 57.94 14.16 23.75 57.61 2 0 17.60 -999 ? C2 PG4 D 114 >PRO.B 23 8.85 28.97 57.59 9.84 27.80 59.19 9.34 28.39 58.39 3 0 18.70 -999 ? C1 PG4 D 114 >ASP~B 24 11.03 29.80 64.01 10.75 30.99 65.78 10.89 30.40 64.90 2 0 14.75 -999 ? C2 PG4 D 114 >MET?B 25 8.84 33.46 61.58 8.07 32.98 58.33 8.45 33.22 59.95 2 0 17.61 -999 ? C1 PG4 D 114 >ALA~B 26 9.60 35.36 64.81 9.13 34.97 66.20 9.37 35.17 65.50 2 0 14.81 -999 ? C2 PG4 D 114 >LEU~B 27 13.77 32.71 64.84 15.87 32.27 65.38 14.82 32.49 65.11 3 0 10.51 -999 ? C2 PG4 D 114 >LEU~B 28 12.64 34.12 59.79 13.18 33.89 57.71 12.91 34.00 58.75 3 0 12.99 -999 ? C1 PG4 D 114 >LYS~B 30 15.03 38.82 64.10 12.63 36.32 69.33 13.83 37.57 66.71 2 0 11.56 -999 ? C3 PG4 D 114 >VAL~B 31 17.72 37.34 61.86 18.46 35.30 61.41 18.09 36.32 61.64 3 0 6.63 -999 ? C1 PG4 D 114 >THR~B 32 16.58 39.62 59.01 15.01 39.39 57.52 15.79 39.50 58.26 2 0 10.87 -999 ? C1 PG4 D 114 >LYS~B 33 16.85 42.71 61.26 11.92 43.40 63.54 14.38 43.06 62.40 2 0 12.25 -999 ? C1 PG4 D 114 >GLY~B 34 20.41 41.68 62.11 20.08 41.79 61.39 20.25 41.73 61.75 1 0 4.54 -999 ? C1 PG4 D 114 >CYH~B 35 21.27 41.51 58.40 21.09 38.90 57.81 21.18 40.21 58.11 2 0 7.03 -999 ? C1 PG4 D 114 >GLY~B 36 20.24 45.22 58.03 19.63 44.72 57.85 19.93 44.97 57.94 1 0 9.20 -999 ? O1 PG4 D 114 >PRO.B 37 19.50 48.98 55.77 18.33 47.12 56.38 18.92 48.05 56.07 3 0 12.80 -999 ? O1 PG4 D 114 >ALA.B 38 16.11 45.61 52.92 14.70 45.82 52.42 15.41 45.71 52.67 2 0 16.26 -999 ? C1 PG4 D 114 >ILE.B 39 19.65 43.88 50.32 20.21 43.91 50.99 19.93 43.89 50.66 3 0 14.82 -999 ? O1 PG4 D 114 >TYR.B 40 16.19 47.83 46.68 14.16 49.15 48.09 15.17 48.49 47.39 3 0 21.06 -999 ? O1 PG4 D 114 >ASN~B 41 22.19 45.26 45.30 23.84 44.43 44.23 23.01 44.85 44.77 2 0 20.44 -999 ? O1 PG4 D 114 >ASP~B 43 25.33 41.08 43.98 24.94 40.85 41.88 25.13 40.97 42.93 2 0 22.29 -999 ? O1 PG4 D 114 >ALA~B 44 24.78 41.85 48.34 24.58 43.32 48.58 24.68 42.59 48.46 2 0 15.94 -999 ? O1 PG4 D 114 >SER~B 45 22.15 39.66 50.10 20.24 39.40 48.60 21.20 39.53 49.35 2 0 16.15 -999 ? O1 PG4 D 114 >THR~B 46 23.59 36.21 49.09 22.97 36.23 47.01 23.28 36.22 48.05 2 0 17.60 -999 ? O1 PG4 D 114 >VAL.B 47 26.46 33.97 50.29 26.67 33.08 52.31 26.56 33.52 51.30 3 0 14.48 -999 ? O1 PG4 D 114 >ALA.B 48 29.04 32.42 47.91 30.30 33.13 47.40 29.67 32.77 47.66 2 0 18.95 -999 ? O1 PG4 D 114 >GLY.B 49 28.74 28.81 49.18 29.31 29.10 48.71 29.03 28.95 48.94 1 0 19.08 -999 ? O1 PG4 D 114 >SER.B 50 31.94 27.74 47.36 31.64 28.60 45.12 31.79 28.17 46.24 2 0 23.22 -999 ? O1 PG4 D 114 >ASP~B 51 33.79 32.08 48.52 35.48 33.35 48.71 34.63 32.72 48.61 2 0 20.00 -999 ? O1 PG4 D 114 >THR~B 52 36.58 29.47 51.44 38.32 28.11 51.54 37.45 28.79 51.49 2 0 22.06 -999 ? O1 PG4 D 114 >ALA~B 53 37.26 33.00 52.77 37.99 34.13 52.03 37.63 33.56 52.40 2 0 18.98 -999 ? O1 PG4 D 114 >GLU~B 54 31.05 33.94 51.97 30.62 35.97 51.58 30.83 34.95 51.78 2 0 14.49 -999 ? O1 PG4 D 114 >LEU~B 55 32.94 29.21 54.49 31.40 28.40 53.16 32.17 28.80 53.82 3 0 16.95 -999 ? O1 PG4 D 114 >GLU~B 56 38.08 30.35 56.35 38.15 28.68 57.65 38.11 29.51 57.00 2 0 18.76 -999 ? O1 PG4 D 114 >THR~B 57 34.39 34.90 57.93 34.56 36.77 56.86 34.48 35.83 57.39 2 0 12.75 -999 ? O1 PG4 D 114 >ILE~B 58 30.08 32.48 58.01 28.88 32.18 57.29 29.48 32.33 57.65 3 0 11.11 -999 ? O1 PG4 D 114 >LYS~B 59 32.87 31.00 61.28 37.43 26.70 62.39 35.15 28.85 61.83 2 0 18.39 -999 ? C2 PG4 D 114 >ASN~B 61 32.42 37.69 61.97 34.29 38.63 61.57 33.35 38.16 61.77 2 0 10.12 -999 ? O1 PG4 D 114 >PHE~B 62 26.78 34.33 62.36 24.09 33.86 63.05 25.43 34.10 62.71 3 0 5.50 -999 ? C2 PG4 D 114 >LEU.B 63 30.07 30.20 64.22 28.75 29.11 62.89 29.41 29.65 63.55 3 0 10.67 -999 ? C2 PG4 D 114 >MET?B 64 32.61 32.36 67.21 36.28 30.81 65.68 34.44 31.58 66.45 2 0 14.68 -999 ? C3 PG4 D 114 >LEU.B 67 26.65 31.73 67.81 24.95 31.89 66.43 25.80 31.81 67.12 3 0 6.90 -999 ? C3 PG4 D 114 >GLY.B 68 29.90 32.26 71.24 29.73 31.76 70.68 29.81 32.01 70.96 1 0 9.11 -999 ? C4 PG4 D 114 >LEU.B 69 30.29 28.25 68.63 28.22 27.61 68.32 29.26 27.93 68.47 3 0 11.75 -999 ? C3 PG4 D 114 >ALA.B 70 34.25 27.14 70.56 34.45 26.00 71.59 34.35 26.57 71.07 2 0 16.63 -999 ? C3 PG4 D 114 >ASP.B 71 37.99 27.71 67.45 38.96 27.40 65.58 38.48 27.55 66.51 2 0 18.78 -999 ? C3 PG4 D 114 >SER~B 72 36.30 23.33 66.57 34.10 23.26 67.59 35.20 23.30 67.08 2 0 18.23 -999 ? C3 PG4 D 114 >GLU~B 73 35.43 18.47 63.55 36.37 16.67 63.41 35.90 17.57 63.48 2 0 25.26 -999 ? C2 PG4 D 114 >SER~B 74 31.74 21.46 64.39 31.51 22.50 66.56 31.62 21.98 65.48 2 0 17.67 -999 ? C3 PG4 D 114 >LEU~B 75 32.73 26.19 63.67 32.38 27.03 65.68 32.55 26.61 64.68 3 0 14.80 -999 ? C2 PG4 D 114 >MET?B 76 32.91 24.53 59.53 33.76 26.07 56.69 33.33 25.30 58.11 2 0 18.19 -999 ? O1 PG4 D 114 >GLY~B 77 30.97 21.23 59.71 30.71 22.02 59.77 30.84 21.62 59.74 1 0 19.56 -999 ? C2 PG4 D 114 >GLY~B 78 27.81 23.17 60.52 28.35 23.31 59.91 28.08 23.24 60.21 1 0 16.56 -999 ? C2 PG4 D 114 >ILE~B 79 29.62 26.66 57.59 30.22 27.95 57.53 29.92 27.30 57.56 3 0 15.10 -999 ? C2 PG4 D 114 >GLN~B 80 31.48 22.63 54.86 33.26 21.43 55.02 32.37 22.03 54.94 2 0 22.21 -999 ? C2 PG4 D 114 >SER~B 81 25.85 21.12 56.44 24.33 20.04 58.00 25.09 20.58 57.22 2 0 19.84 -999 ? C2 PG4 D 114 >VAL~B 82 23.63 24.24 56.07 23.29 26.05 57.33 23.46 25.14 56.70 3 0 15.95 -999 ? C2 PG4 D 114 >ILE~B 83 26.49 25.43 52.29 26.39 26.70 51.60 26.44 26.07 51.95 3 0 18.37 -999 ? C1 PG4 D 114 >THR~B 85 20.84 21.50 52.91 19.96 21.34 54.85 20.40 21.42 53.88 2 0 20.46 -999 ? C2 PG4 D 114 >TYR~B 86 20.15 27.37 51.01 18.83 29.83 50.72 19.49 28.60 50.87 3 0 17.65 -999 ? C1 PG4 D 114 >GLY~B 87 21.44 22.92 47.95 21.96 23.50 48.17 21.70 23.21 48.06 1 0 23.23 -999 ? C1 PG4 D 114 >SER.B 89 22.35 23.78 42.72 21.75 21.66 41.62 22.05 22.72 42.17 2 0 28.82 -999 ? C1 PG4 D 114 >GLU.B 90 19.88 28.36 46.33 18.42 28.97 44.92 19.15 28.66 45.63 2 0 22.58 -999 ? C1 PG4 D 114 >ARG.B 91 23.56 29.31 39.44 21.32 27.15 38.97 22.44 28.23 39.21 2 0 28.25 -999 ? C1 PG4 D 114 >ASN.B 92 19.66 33.22 44.85 19.85 34.21 42.95 19.75 33.72 43.90 2 0 22.35 -999 ? C1 PG4 D 114 >LYS.B 93 21.76 31.36 48.94 24.43 26.92 47.10 23.10 29.14 48.02 2 0 21.27 -999 ? C1 PG4 D 114 >TYR~B 94 18.29 35.00 49.85 17.09 35.62 47.40 17.69 35.31 48.63 3 0 17.26 -999 ? C1 PG4 D 114 >ARG~B 95 25.25 37.85 55.07 26.38 38.10 52.13 25.81 37.98 53.60 2 0 12.28 -999 ? O1 PG4 D 114 >ALA~B 96 19.57 35.61 56.23 18.34 36.52 56.02 18.95 36.06 56.13 2 0 10.18 -999 ? C1 PG4 D 114 >VAL~B 97 18.51 32.01 55.47 17.28 31.07 53.90 17.89 31.54 54.68 3 0 13.55 -999 ? C1 PG4 D 114 >VAL~B 98 22.08 30.72 56.06 23.95 30.53 54.91 23.01 30.62 55.48 3 0 12.39 -999 ? C1 PG4 D 114 >TYR~B 99 23.74 34.76 59.17 26.23 35.90 58.45 24.98 35.33 58.81 3 0 7.02 -999 ? C1 PG4 D 114 >TYR~B 100 16.37 30.80 60.11 14.18 29.34 61.05 15.28 30.07 60.58 3 0 12.75 -999 ? C2 PG4 D 114 >MET?B 101 19.84 27.77 59.65 19.19 25.69 55.93 19.51 26.73 57.79 2 0 16.48 -999 ? C1 PG4 D 114 >LEU~B 102 24.29 29.08 61.28 25.89 28.58 59.87 25.09 28.83 60.58 3 0 10.88 -999 ? C2 PG4 D 114 >THR~B 103 21.31 29.64 64.57 20.66 31.67 64.99 20.98 30.65 64.78 2 0 7.28 -999 ? C2 PG4 D 114 >LYS~B 104 18.89 26.76 64.65 13.81 27.47 65.74 16.35 27.12 65.20 2 0 14.58 -999 ? C2 PG4 D 114 >HIS~B 105 23.55 23.09 62.70 24.79 21.41 62.46 24.17 22.25 62.58 3 0 16.37 -999 ? C2 PG4 D 114 >PHE~B 106 25.81 25.76 65.95 27.82 24.98 64.16 26.81 25.37 65.05 3 0 13.36 -999 ? C2 PG4 D 114 >GLY.B 107 20.54 25.90 69.29 21.11 26.43 69.06 20.82 26.17 69.17 1 0 13.00 -999 ? C3 PG4 D 114 >GLU~B 109 16.47 29.44 67.99 17.14 27.47 68.60 16.81 28.45 68.30 2 0 12.87 -999 ? C3 PG4 D 114 >SER~B 110 18.64 33.31 72.20 20.26 32.22 73.66 19.45 32.77 72.93 2 0 9.12 -999 ? C3 PG4 D 114 >VAL~B 111 21.48 35.51 70.79 23.00 34.40 69.65 22.24 34.96 70.22 3 0 -4.40 -999 ? C3 PG4 D 114s >TYR~B 112 18.86 36.47 66.48 20.67 36.27 64.37 19.76 36.37 65.42 3 0 -4.27 -999 ? C2 PG4 D 114s >GLY~B 113 16.76 38.33 71.98 16.48 37.79 71.40 16.62 38.06 71.69 1 0 8.15 -999 ? C4 PG4 D 114 >GLY.C 0 -20.83 48.78 33.35 -20.75 48.78 32.52 -20.79 48.78 32.93 1 0 41.69 -999 ? O3 PG4 D 115 >MET?C 1 -17.03 48.53 32.87 -16.85 50.19 29.97 -16.94 49.36 31.42 2 0 42.34 -999 ? O3 PG4 D 115 >GLY~C 2 -16.33 45.28 34.86 -16.20 46.03 35.11 -16.26 45.66 34.99 1 0 39.27 -999 ? O3 PG4 D 115 >LYS~C 3 -13.28 45.38 37.16 -8.27 42.21 39.18 -10.77 43.79 38.17 2 0 33.98 -999 ? O3 PG4 D 115 >ASP~C 5 -17.45 49.56 37.88 -17.91 50.49 35.99 -17.68 50.02 36.94 2 0 37.61 -999 ? O3 PG4 D 115 >ASP~C 6 -14.94 46.10 41.27 -16.61 44.99 40.58 -15.78 45.55 40.93 2 0 34.95 -999 ? O3 PG4 D 115 >LEU~C 7 -10.65 49.27 40.72 -9.23 47.63 40.50 -9.94 48.45 40.61 3 0 30.70 -999 ? O3 PG4 D 115 >ILE~C 8 -14.01 53.64 40.57 -14.10 54.67 39.60 -14.05 54.15 40.09 3 0 31.54 -999 ? O3 PG4 D 115 >ALA~C 9 -15.85 51.67 44.27 -16.84 50.53 44.10 -16.35 51.10 44.18 2 0 30.53 -999 ? O3 PG4 D 115 >GLN~C 10 -11.13 48.71 47.17 -12.26 47.90 48.78 -11.69 48.30 47.98 2 0 25.35 -999 ? O3 PG4 D 115 >TYR~C 11 -9.61 53.25 43.90 -8.04 51.66 42.21 -8.82 52.46 43.06 3 0 26.98 -999 ? O3 PG4 D 115 >ALA~C 12 -13.99 55.64 47.06 -15.30 55.78 46.29 -14.64 55.71 46.67 2 0 26.90 -999 ? O3 PG4 D 115 >ASP~C 13 -15.05 51.89 50.04 -15.85 51.19 51.87 -15.45 51.54 50.96 2 0 24.23 -999 ? O3 PG4 D 115 >ASP~C 14 -9.77 53.14 50.50 -9.45 51.06 50.45 -9.61 52.10 50.47 2 0 21.37 -999 ? O3 PG4 D 115 >LEU~C 15 -11.34 58.22 49.66 -9.81 58.91 48.22 -10.58 58.57 48.94 3 0 21.82 -999 ? O3 PG4 D 115 >ARG~C 16 -18.09 57.63 52.93 -18.70 60.66 52.57 -18.39 59.14 52.75 2 0 24.54 -999 ? C4 PG4 D 115 >ASN~C 17 -14.35 53.46 55.37 -16.43 53.74 54.88 -15.39 53.60 55.12 2 0 22.07 -999 ? C4 PG4 D 115 >LYS~C 18 -9.79 54.55 55.82 -8.67 48.72 53.64 -9.23 51.64 54.73 2 0 19.63 -999 ? O3 PG4 D 115 >CYH.C 19 -8.70 58.14 54.97 -7.33 57.10 52.74 -8.01 57.62 53.85 2 0 16.96 -999 ? O3 PG4 D 115 >GLY.C 20 -11.61 60.17 56.44 -11.33 60.22 55.71 -11.47 60.20 56.07 1 0 16.66 -999 ? C4 PG4 D 115 >MET?C 21 -12.26 62.10 53.21 -8.33 62.35 51.70 -10.29 62.22 52.46 2 0 18.63 -999 ? O3 PG4 D 115 >PRO.C 23 -15.57 59.54 48.05 -14.66 61.56 48.34 -15.11 60.55 48.20 3 0 25.16 -999 ? C4 PG4 D 115 >ASP~C 24 -13.65 65.08 44.45 -14.02 66.19 42.70 -13.84 65.63 43.58 2 0 29.87 -999 ? O3 PG4 D 115 >MET?C 25 -15.67 61.24 42.25 -16.38 58.55 44.03 -16.02 59.89 43.14 2 0 29.17 -999 ? O3 PG4 D 115 >ALA~C 26 -14.90 63.30 39.12 -15.40 64.71 38.85 -15.15 64.01 38.98 2 0 33.48 -999 ? O3 PG4 D 115 >LEU~C 27 -10.89 64.74 41.49 -8.86 65.53 41.75 -9.88 65.13 41.62 3 0 28.68 -999 ? O3 PG4 D 115 >LEU~C 28 -11.82 59.53 42.59 -11.18 57.69 43.60 -11.50 58.61 43.10 3 0 27.34 -999 ? O3 PG4 D 115 >GLU~C 29 -14.53 58.40 38.13 -16.56 58.94 37.68 -15.55 58.67 37.90 2 0 34.54 -999 ? O3 PG4 D 115 >LYS~C 30 -9.48 61.30 36.39 -12.06 67.00 35.99 -10.77 64.15 36.19 2 0 34.99 -999 ? O3 PG4 D 115 >VAL~C 31 -6.70 60.22 38.78 -6.01 60.85 40.76 -6.35 60.53 39.77 3 0 28.59 -999 ? O3 PG4 D 115 >THR~C 32 -7.60 56.56 38.24 -9.07 55.24 39.10 -8.33 55.90 38.67 2 0 30.22 -999 ? O3 PG4 D 115 >LYS~C 33 -7.53 56.96 34.45 -10.38 58.58 29.20 -8.95 57.77 31.83 2 0 39.81 -999 ? O3 PG4 D 115 >GLY~C 34 -4.13 58.72 34.72 -4.34 57.99 35.02 -4.24 58.35 34.87 1 0 33.00 -999 ? O3 PG4 D 115 >CYH~C 35 -2.76 55.60 36.49 -3.15 55.91 39.16 -2.96 55.75 37.82 2 0 28.60 -999 ? O3 PG4 D 115 >GLY~C 36 -3.32 53.66 33.24 -3.48 53.38 33.99 -3.40 53.52 33.62 1 0 34.72 -999 ? O3 PG4 D 115 >PRO~C 37 -0.93 50.17 31.95 -2.79 50.59 33.14 -1.86 50.38 32.55 3 0 35.86 -999 ? O3 PG4 D 115 >ALA~C 38 -1.20 49.90 36.74 -0.49 51.11 37.40 -0.85 50.50 37.07 2 0 30.90 -999 ? O3 PG4 D 115 >ILE~C 39 -5.92 50.60 38.15 -6.78 51.60 37.55 -6.35 51.10 37.85 3 0 31.35 -999 ? O3 PG4 D 115 >TYR~C 40 -6.84 46.94 34.93 -8.87 48.76 34.29 -7.85 47.85 34.61 3 0 35.63 -999 ? O3 PG4 D 115 >ASN~C 41 -0.54 45.58 36.96 1.23 44.43 37.21 0.35 45.00 37.09 2 0 33.31 -999 ? O3 PG4 D 115 >ARG.C 42 -2.97 41.22 43.26 -4.62 38.60 42.69 -3.80 39.91 42.98 2 0 32.34 -999 ? O3 PG4 D 115 >ASP.C 43 3.33 44.04 41.72 3.77 42.29 42.87 3.55 43.17 42.30 2 0 29.33 -999 ? C1 PG4 D 114 >ALA.C 44 1.65 48.00 40.29 1.66 48.22 38.78 1.66 48.11 39.54 2 0 30.38 -999 ? O3 PG4 D 115 >SER.C 45 -1.84 48.67 41.78 -2.97 46.68 42.61 -2.41 47.68 42.19 2 0 27.80 -999 ? O3 PG4 D 115 >THR.C 46 -0.66 49.19 45.40 -1.14 47.27 46.30 -0.90 48.23 45.85 2 0 24.04 -999 ? O3 PG4 D 115 >VAL.C 47 2.03 51.20 47.14 2.07 53.42 47.05 2.05 52.31 47.10 3 0 21.20 -999 ? O3 PG4 D 115 >ALA.C 48 4.53 49.79 49.66 5.74 48.98 49.26 5.13 49.38 49.46 2 0 20.99 -999 ? O3 PG4 D 115 >GLY.C 49 4.31 52.61 52.22 4.87 52.10 52.19 4.59 52.36 52.21 1 0 16.55 -999 ? O3 PG4 D 115 >SER.C 50 7.57 51.78 53.99 7.44 49.49 54.81 7.51 50.64 54.40 2 0 16.73 -999 ? O3 PG4 D 115 >ASP~C 51 9.08 50.08 49.72 10.58 49.36 48.45 9.83 49.72 49.08 2 0 22.89 -999 ? C1 PG4 D 114 >THR~C 52 12.22 53.67 50.20 14.07 53.13 51.15 13.14 53.40 50.68 2 0 21.32 -999 ? O1 PG4 D 114 >ALA~C 53 12.44 52.94 46.45 12.88 51.61 45.82 12.66 52.27 46.14 2 0 24.70 -999 ? O1 PG4 D 114 >GLU~C 54 6.19 52.64 46.82 5.32 51.90 45.12 5.75 52.27 45.97 2 0 23.56 -999 ? O3 PG4 D 115 >LEU~C 55 8.62 56.71 49.30 7.13 55.97 50.73 7.87 56.34 50.01 3 0 18.65 -999 ? O3 PG4 D 115 >GLU~C 56 13.54 57.65 47.12 13.76 59.55 47.97 13.65 58.60 47.54 2 0 23.02 -999 ? O3 PG4 D 115 >THR~C 57 9.69 56.87 42.61 9.76 55.03 41.48 9.72 55.95 42.05 2 0 27.42 -999 ? O3 PG4 D 115 >ILE~C 58 5.47 58.13 44.88 4.29 57.72 45.54 4.88 57.92 45.21 3 0 22.38 -999 ? O3 PG4 D 115 >LYS~C 59 8.23 61.66 44.41 12.90 64.87 47.42 10.57 63.27 45.92 2 0 23.81 -999 ? O3 PG4 D 115 >LYS~C 60 10.19 61.75 41.14 13.79 56.74 39.79 11.99 59.24 40.46 2 0 30.28 -999 ? O3 PG4 D 115 >ASN~C 61 7.44 58.92 38.36 9.23 58.06 37.58 8.34 58.49 37.97 2 0 30.76 -999 ? O3 PG4 D 115 >PHE~C 62 1.97 61.08 41.26 -0.61 62.13 41.39 0.68 61.60 41.32 3 0 26.11 -999 ? O3 PG4 D 115 >LEU.C 63 5.40 64.63 43.74 4.23 64.13 45.53 4.81 64.38 44.64 3 0 23.60 -999 ? O3 PG4 D 115 >MET?C 64 7.62 66.04 40.17 11.41 65.60 42.25 9.52 65.82 41.21 2 0 27.86 -999 ? O3 PG4 D 115 >LYS.C 66 3.21 64.34 36.57 -1.97 61.19 35.22 0.62 62.76 35.90 2 0 32.31 -999 ? O3 PG4 D 115 >LEU.C 67 1.74 66.92 40.51 0.07 65.80 41.28 0.91 66.36 40.89 3 0 27.46 -999 ? O3 PG4 D 115 >GLY.C 68 4.90 69.45 38.14 4.75 69.22 38.88 4.82 69.34 38.51 1 0 31.25 -999 ? O3 PG4 D 115 >LEU.C 69 5.58 69.30 42.98 3.64 69.47 44.04 4.61 69.38 43.51 3 0 26.25 -999 ? O3 PG4 D 115 >ALA.C 70 9.55 71.39 42.21 9.91 72.86 42.42 9.73 72.13 42.31 2 0 29.86 -999 ? O3 PG4 D 115 >ASP.C 71 13.26 68.75 43.98 14.07 67.34 45.34 13.66 68.04 44.66 2 0 26.82 -999 ? O3 PG4 D 115 >SER~C 72 11.56 70.32 48.10 9.23 71.07 48.13 10.40 70.69 48.11 2 0 24.12 -999 ? O3 PG4 D 115 >SER~C 74 7.52 69.17 51.45 6.91 70.63 49.56 7.22 69.90 50.50 2 0 22.06 -999 ? O3 PG4 D 115 >LEU~C 75 8.12 66.32 47.50 7.67 67.64 45.82 7.89 66.98 46.66 3 0 23.16 -999 ? O3 PG4 D 115 >MET?C 76 8.51 63.50 50.94 9.35 60.30 50.86 8.93 61.90 50.90 2 0 18.37 -999 ? O3 PG4 D 115 >GLY~C 77 6.70 65.14 53.94 6.42 64.84 53.20 6.56 64.99 53.57 1 0 15.76 -999 ? O3 PG4 D 115 >GLY~C 78 3.44 64.93 51.94 3.99 64.33 52.06 3.72 64.63 52.00 1 0 16.68 -999 ? O3 PG4 D 115 >ILE~C 79 5.29 60.77 50.16 5.90 60.11 49.07 5.59 60.44 49.61 3 0 18.27 -999 ? O3 PG4 D 115 >GLN~C 80 7.16 60.24 55.00 7.55 58.12 55.12 7.35 59.18 55.06 2 0 13.71 -999 ? O3 PG4 D 115 >SER~C 81 1.53 62.33 55.66 0.04 64.18 55.92 0.78 63.25 55.79 2 0 12.64 -999 ? O3 PG4 D 115 >VAL~C 82 -0.76 60.72 53.29 -0.46 61.30 51.18 -0.61 61.01 52.24 3 0 15.32 -999 ? O3 PG4 D 115 >ILE~C 83 2.17 56.67 54.03 3.27 55.90 53.59 2.72 56.29 53.81 3 0 13.77 -999 ? O3 PG4 D 115 >GLU~C 84 0.32 59.07 60.08 0.86 57.34 61.20 0.59 58.21 60.64 2 0 6.25 -999 ? O3 PG4 D 115 >THR~C 85 -3.54 58.97 56.88 -4.45 60.79 56.06 -4.00 59.88 56.47 2 0 12.75 -999 ? O3 PG4 D 115 >TYR~C 86 -4.25 54.57 52.61 -5.61 53.25 50.57 -4.93 53.91 51.59 3 0 17.55 -999 ? O3 PG4 D 115 >GLY~C 87 -2.83 53.69 57.80 -2.31 53.82 57.09 -2.57 53.76 57.45 1 0 11.50 -999 ? O3 PG4 D 115 >ARG.C 88 4.30 53.89 59.27 4.71 56.25 57.24 4.50 55.07 58.25 2 0 10.92 -999 ? O3 PG4 D 115 >SER.C 89 -0.17 49.01 58.56 -1.79 48.97 60.40 -0.98 48.99 59.48 2 0 12.36 -999 ? O3 PG4 D 115 >GLU.C 90 -4.34 49.76 53.83 -5.88 48.39 54.37 -5.11 49.08 54.10 2 0 18.03 -999 ? O3 PG4 D 115 >ASN.C 92 -4.83 46.54 49.94 -4.43 44.46 49.71 -4.63 45.50 49.82 2 0 23.36 -999 ? O3 PG4 D 115 >LYS.C 93 -2.74 50.97 49.87 0.54 50.83 54.16 -1.10 50.90 52.01 2 0 15.35 -999 ? O3 PG4 D 115 >TYR~C 94 -6.20 50.21 46.28 -7.32 47.76 46.99 -6.76 48.99 46.64 3 0 24.21 -999 ? O3 PG4 D 115 >ARG~C 95 0.71 53.60 41.21 3.26 52.65 42.76 1.99 53.13 41.99 2 0 25.35 -999 ? O3 PG4 D 115 >ALA~C 96 -4.94 55.53 42.78 -6.12 54.94 42.01 -5.53 55.23 42.39 2 0 26.60 -999 ? O3 PG4 D 115 >VAL~C 97 -5.98 56.43 46.37 -7.22 55.41 47.86 -6.60 55.92 47.11 3 0 21.83 -999 ? O3 PG4 D 115 >VAL~C 98 -2.45 57.55 47.34 -0.62 56.58 48.02 -1.53 57.07 47.68 3 0 19.87 -999 ? O3 PG4 D 115 >TYR~C 99 -0.81 58.40 42.33 1.53 57.10 41.55 0.36 57.75 41.94 3 0 25.38 -999 ? O3 PG4 D 115 >TYR~C 100 -8.12 61.27 45.36 -10.31 62.82 46.14 -9.21 62.05 45.75 3 0 24.16 -999 ? O3 PG4 D 115 >MET?C 101 -4.57 62.09 48.27 -5.10 59.68 51.72 -4.84 60.89 50.00 2 0 16.83 -999 ? O3 PG4 D 115 >LEU~C 102 -0.13 62.85 46.37 1.45 61.75 47.41 0.66 62.30 46.89 3 0 20.70 -999 ? O3 PG4 D 115 >THR~C 103 -3.07 65.62 44.39 -3.90 65.15 42.45 -3.48 65.38 43.42 2 0 26.15 -999 ? O3 PG4 D 115 >LYS~C 104 -5.37 67.09 47.05 -9.92 68.68 46.34 -7.65 67.89 46.70 2 0 25.69 -999 ? C4 PG4 D 115 >HIS~C 105 -0.62 66.76 51.13 0.60 67.24 52.76 -0.01 67.00 51.94 3 0 17.45 -999 ? O3 PG4 D 115 >PHE~C 106 1.62 68.37 47.24 3.56 67.01 48.74 2.59 67.69 47.99 3 0 21.30 -999 ? O3 PG4 D 115 >GLY.C 107 -3.48 71.58 45.76 -2.93 71.10 45.38 -3.20 71.34 45.57 1 0 25.49 -999 ? O3 PG4 D 115 >LYS~C 108 -2.63 70.18 42.30 1.73 73.01 40.56 -0.45 71.60 41.43 2 0 30.28 -999 ? O3 PG4 D 115 >GLU~C 109 -7.73 69.21 43.13 -6.92 70.41 44.76 -7.32 69.81 43.95 2 0 26.63 -999 ? O3 PG4 D 115 >SER~C 110 -5.46 71.73 38.10 -3.31 72.77 38.56 -4.39 72.25 38.33 2 0 32.27 -999 ? O3 PG4 D 115 >VAL~C 111 -3.30 68.93 36.57 -1.37 67.99 37.17 -2.34 68.46 36.87 3 0 32.11 -999 ? O3 PG4 D 115 >TYR~C 112 -5.95 64.99 37.44 -3.99 63.20 38.32 -4.97 64.09 37.88 3 0 30.52 -999 ? O3 PG4 D 115 >GLY~C 113 -8.29 69.77 34.15 -8.55 69.44 34.82 -8.42 69.60 34.49 1 0 36.19 -999 ? O3 PG4 D 115 >GLY.D 0 36.66 64.44 62.88 36.64 64.57 62.05 36.65 64.51 62.46 1 0 27.32 -999 ? O3 PG4 D 114 >MET?D 1 32.90 64.78 62.21 33.01 62.86 59.43 32.95 63.82 60.82 2 0 24.92 -999 ? O1 PG4 D 114 >GLY~D 2 32.17 68.00 64.21 32.05 67.25 64.47 32.11 67.63 64.34 1 0 28.81 -999 ? O3 PG4 D 114 >LYS~D 3 29.14 67.97 66.53 23.86 70.96 68.39 26.50 69.47 67.46 2 0 25.23 -999 ? C2 PG4 D 115 >ASP~D 5 33.21 63.67 67.17 33.61 62.59 65.33 33.41 63.13 66.25 2 0 -23.99 -999 ? O3 PG4 D 114s >ASP~D 6 30.70 67.26 70.59 32.40 68.44 70.05 31.55 67.85 70.32 2 0 28.94 -999 ? O3 PG4 D 114 >LEU~D 7 26.46 64.08 70.02 25.00 65.71 69.78 25.73 64.90 69.90 3 0 24.34 -999 ? O1 PG4 D 115 >ILE~D 8 29.94 59.69 69.89 30.10 58.65 68.94 30.02 59.17 69.42 3 0 -19.36 -999 ? O3 PG4 D 114s >ALA~D 9 31.64 61.61 73.56 32.67 62.73 73.44 32.16 62.17 73.50 2 0 23.98 -999 ? O3 PG4 D 114 >GLN~D 10 26.87 64.55 76.48 28.01 65.36 78.10 27.44 64.95 77.29 2 0 26.70 -999 ? O3 PG4 D 114 >TYR~D 11 25.42 60.04 73.13 23.81 61.62 71.47 24.61 60.83 72.30 3 0 20.61 -999 ? O3 PG4 D 114 >ALA~D 12 29.81 57.65 76.32 31.11 57.51 75.55 30.46 57.58 75.94 2 0 19.30 -999 ? O3 PG4 D 114 >ASP~D 13 30.80 61.42 79.29 31.67 62.16 81.09 31.23 61.79 80.19 2 0 25.78 -999 ? O3 PG4 D 114 >ASP~D 14 25.58 60.09 79.66 25.23 62.18 79.74 25.41 61.14 79.70 2 0 24.25 -999 ? O3 PG4 D 114 >LEU~D 15 27.17 55.00 78.87 25.60 54.36 77.47 26.38 54.68 78.17 3 0 17.03 -999 ? O3 PG4 D 114 >ARG~D 16 33.86 55.76 82.07 34.56 52.74 81.76 34.21 54.25 81.92 2 0 20.24 -999 ? O3 PG4 D 114 >ASN~D 17 30.15 59.76 84.62 32.24 59.49 84.17 31.19 59.63 84.39 2 0 25.47 -999 ? O3 PG4 D 114 >LYS~D 18 25.58 58.61 85.09 24.42 64.51 83.12 25.00 61.56 84.11 2 0 25.60 -999 ? O1 PG4 D 115 >CYH.D 19 24.53 55.05 84.18 23.15 56.11 81.97 23.84 55.58 83.08 2 0 20.46 -999 ? O3 PG4 D 114 >GLY.D 20 27.42 53.02 85.63 27.18 52.98 84.90 27.30 53.00 85.26 1 0 21.09 -999 ? O3 PG4 D 114 >MET?D 21 28.11 51.11 82.39 24.16 50.75 80.92 26.14 50.93 81.66 2 0 15.85 -999 ? O3 PG4 D 114 >GLU.D 22 33.37 49.26 79.53 34.49 47.48 79.58 33.93 48.37 79.55 2 0 15.99 -999 ? O3 PG4 D 114 >PRO.D 23 31.40 53.67 77.22 30.45 51.69 77.54 30.93 52.68 77.38 3 0 16.04 -999 ? O3 PG4 D 114 >ASP~D 24 29.56 48.23 73.55 29.93 47.20 71.71 29.75 47.71 72.63 2 0 8.85 -999 ? O3 PG4 D 114 >MET?D 25 31.52 52.16 71.39 32.27 54.82 73.22 31.89 53.49 72.31 2 0 -16.68 -999 ? O3 PG4 D 114s >ALA~D 26 30.80 50.10 68.25 31.33 48.72 67.97 31.06 49.41 68.11 2 0 10.46 -999 ? O3 PG4 D 114 >LEU~D 27 26.78 48.61 70.67 24.79 47.75 70.92 25.79 48.18 70.79 3 0 7.96 -999 ? O3 PG4 D 114 >LEU~D 28 27.65 53.78 71.77 27.00 55.59 72.78 27.32 54.69 72.28 3 0 14.78 -999 ? O3 PG4 D 114 >GLU~D 29 30.34 55.07 67.40 32.39 54.47 67.02 31.37 54.77 67.21 2 0 15.95 -999 ? O3 PG4 D 114 >LYS~D 30 25.30 52.12 65.57 27.96 46.47 65.12 26.63 49.30 65.34 2 0 7.47 -999 ? O1 PG4 D 114 >VAL~D 31 22.52 53.16 68.01 21.87 52.57 70.01 22.20 52.86 69.01 3 0 12.64 -999 ? O3 PG4 D 114 >THR~D 32 23.40 56.83 67.44 24.87 58.14 68.28 24.13 57.49 67.86 2 0 17.64 -999 ? O3 PG4 D 114 >LYS~D 33 23.35 56.41 63.65 26.44 54.80 58.54 24.89 55.60 61.10 2 0 16.04 -999 ? O1 PG4 D 114 >GLY~D 34 19.93 54.66 63.97 20.13 55.39 64.24 20.03 55.02 64.10 1 0 15.49 -999 ? O1 PG4 D 114 >CYH~D 35 18.52 57.74 65.75 18.92 57.42 68.43 18.72 57.58 67.09 2 0 16.61 -999 ? O1 PG4 D 115 >GLY~D 36 19.04 59.67 62.49 19.21 59.94 63.23 19.13 59.81 62.86 1 0 18.45 -999 ? O3 PG4 D 115 >PRO~D 37 16.70 63.16 61.10 18.53 62.73 62.36 17.61 62.95 61.73 3 0 17.78 -999 ? O3 PG4 D 115 >ALA~D 38 16.98 63.37 65.97 16.27 62.13 66.60 16.63 62.75 66.29 2 0 15.30 -999 ? O1 PG4 D 115 >ILE~D 39 21.71 62.75 67.46 22.55 61.71 66.90 22.13 62.23 67.18 3 0 20.58 -999 ? O1 PG4 D 115 >TYR~D 40 22.54 66.44 64.18 24.64 64.74 63.44 23.59 65.59 63.81 3 0 23.61 -999 ? O3 PG4 D 115 >ASN~D 41 16.29 67.78 66.31 14.55 68.94 66.53 15.42 68.36 66.42 2 0 16.41 -999 ? C3 PG4 D 115 >ARG.D 42 18.44 71.58 72.92 19.88 74.30 72.40 19.16 72.94 72.66 2 0 23.52 -999 ? C2 PG4 D 115 >ASP.D 43 12.49 69.23 71.07 12.05 71.01 72.21 12.27 70.12 71.64 2 0 15.53 -999 ? C2 PG4 D 115 >ALA.D 44 14.19 65.28 69.61 14.17 65.07 68.11 14.18 65.17 68.86 2 0 14.12 -999 ? C3 PG4 D 115 >SER.D 45 17.66 64.64 71.13 18.62 66.69 72.02 18.14 65.67 71.58 2 0 18.48 -999 ? C2 PG4 D 115 >THR.D 46 16.46 64.12 74.72 16.96 66.05 75.55 16.71 65.08 75.14 2 0 17.16 -999 ? O1 PG4 D 115 >VAL.D 47 13.82 62.06 76.49 13.77 59.88 76.42 13.80 60.97 76.46 3 0 12.64 -999 ? O1 PG4 D 115 >ALA.D 48 11.34 63.52 78.96 10.16 64.39 78.55 10.75 63.96 78.75 2 0 11.97 -999 ? C1 PG4 D 115 >GLY.D 49 11.49 60.65 81.48 10.93 61.15 81.46 11.21 60.90 81.47 1 0 13.43 -999 ? C1 PG4 D 115 >SER.D 50 8.18 61.35 83.23 8.45 63.56 84.22 8.32 62.45 83.72 2 0 14.50 -999 ? C1 PG4 D 115 >ASP~D 51 6.76 63.15 79.00 5.31 63.92 77.70 6.04 63.53 78.35 2 0 8.42 -999 ? C2 PG4 D 115 >THR~D 52 3.56 59.59 79.40 1.77 60.19 80.40 2.66 59.89 79.90 2 0 8.19 -999 ? C1 PG4 D 115 >ALA~D 53 3.39 60.35 75.64 3.02 61.70 75.03 3.21 61.03 75.34 2 0 -4.34 -999 ? C2 PG4 D 115s >GLU~D 54 9.63 60.71 76.02 10.41 61.43 74.25 10.02 61.07 75.14 2 0 9.12 -999 ? O1 PG4 D 115 >LEU~D 55 7.18 56.56 78.48 8.71 57.21 79.93 7.95 56.89 79.20 3 0 9.21 -999 ? O1 PG4 D 115 >GLU~D 56 2.31 55.64 76.23 2.13 53.71 77.08 2.22 54.67 76.65 2 0 -6.56 -999 ? O1 PG4 D 115s >THR~D 57 6.18 56.50 71.80 6.10 58.31 70.68 6.14 57.40 71.24 2 0 -3.72 -999 ? O1 PG4 D 115s >ILE~D 58 10.37 55.19 74.12 11.55 55.60 74.79 10.96 55.40 74.45 3 0 9.00 -999 ? O1 PG4 D 115 >LYS~D 59 7.66 51.64 73.51 2.96 48.51 76.45 5.31 50.07 74.98 2 0 10.11 -999 ? O1 PG4 D 115 >LYS~D 60 5.71 51.61 70.22 1.99 56.54 69.01 3.85 54.08 69.62 2 0 -2.90 -999 ? O1 PG4 D 115s >ASN~D 61 8.55 54.51 67.56 6.80 55.47 66.79 7.68 54.99 67.18 2 0 6.48 -999 ? O3 PG4 D 115 >PHE~D 62 13.92 52.26 70.40 16.47 51.22 70.56 15.20 51.74 70.48 3 0 13.84 -999 ? O1 PG4 D 115 >LEU.D 63 10.46 48.68 72.84 11.66 49.12 74.61 11.06 48.90 73.72 3 0 12.15 -999 ? O1 PG4 D 115 >MET?D 64 8.23 47.31 69.21 4.53 47.74 71.20 6.38 47.53 70.20 2 0 9.87 -999 ? O1 PG4 D 115 >LYS.D 66 12.77 49.04 65.70 17.21 50.76 63.67 14.99 49.90 64.68 2 0 13.14 -999 ? O1 PG4 D 114 >LEU.D 67 14.20 46.43 69.58 15.85 47.52 70.43 15.02 46.97 70.00 3 0 11.85 -999 ? O3 PG4 D 114 >GLY.D 68 11.04 43.92 67.13 11.18 44.16 67.88 11.11 44.04 67.51 1 0 13.49 -999 ? C1 PG4 D 114 >LEU.D 69 10.36 44.00 71.99 12.24 43.81 73.12 11.30 43.90 72.55 3 0 14.29 -999 ? C4 PG4 D 114 >ALA.D 70 6.42 41.87 71.23 6.12 40.40 71.49 6.27 41.13 71.36 2 0 17.37 -999 ? O1 PG4 D 115 >ASP.D 71 2.69 44.57 72.90 1.82 45.96 74.25 2.25 45.26 73.58 2 0 11.77 -999 ? O1 PG4 D 115 >SER.D 72 4.22 42.97 77.04 6.48 42.18 77.23 5.35 42.57 77.13 2 0 16.66 -999 ? O1 PG4 D 115 >SER~D 74 8.18 44.05 80.54 8.77 42.62 78.71 8.48 43.33 79.62 2 0 17.49 -999 ? O1 PG4 D 115 >LEU~D 75 7.70 46.97 76.59 8.20 45.68 74.87 7.95 46.32 75.73 3 0 12.94 -999 ? O1 PG4 D 115 >MET?D 76 7.30 49.74 80.06 6.51 52.93 79.95 6.90 51.33 80.00 2 0 10.16 -999 ? O1 PG4 D 115 >GLY~D 77 9.08 48.12 83.03 9.38 48.42 82.30 9.23 48.27 82.66 1 0 16.01 -999 ? O1 PG4 D 115 >GLY~D 78 12.37 48.31 81.08 11.81 48.92 81.20 12.09 48.61 81.14 1 0 16.30 -999 ? O1 PG4 D 115 >ILE~D 79 10.53 52.50 79.30 9.95 53.16 78.16 10.24 52.83 78.73 3 0 11.33 -999 ? O1 PG4 D 115 >GLN~D 80 8.63 52.98 84.16 8.37 55.12 84.34 8.50 54.05 84.25 2 0 13.97 -999 ? C1 PG4 D 115 >SER~D 81 14.27 50.87 84.82 15.75 48.93 85.06 15.01 49.90 84.94 2 0 20.43 -999 ? O3 PG4 D 114 >VAL~D 82 16.57 52.51 82.48 16.29 51.85 80.40 16.43 52.18 81.44 3 0 17.68 -999 ? O1 PG4 D 115 >ILE~D 83 13.67 56.62 83.14 13.76 57.80 82.29 13.72 57.21 82.71 3 0 15.63 -999 ? O1 PG4 D 115 >GLU~D 84 14.00 54.51 88.44 14.27 56.02 89.91 14.14 55.26 89.17 2 0 21.58 -999 ? C1 PG4 D 115 >THR~D 85 19.42 54.18 86.09 20.27 52.37 85.27 19.85 53.28 85.68 2 0 20.78 -999 ? O3 PG4 D 114 >TYR~D 86 20.07 58.64 81.86 21.38 60.04 79.84 20.72 59.34 80.85 3 0 20.36 -999 ? O1 PG4 D 115 >GLY~D 87 18.55 59.53 87.00 18.03 59.39 86.28 18.29 59.46 86.64 1 0 22.17 -999 ? O1 PG4 D 115 >ARG.D 88 11.36 59.66 88.51 10.85 57.11 86.75 11.11 58.38 87.63 2 0 16.97 -999 ? C1 PG4 D 115 >SER.D 89 15.91 64.16 87.81 17.45 64.21 89.70 16.68 64.19 88.75 2 0 24.01 -999 ? C1 PG4 D 115 >GLU.D 90 20.15 63.40 83.11 21.68 64.79 83.60 20.91 64.09 83.36 2 0 23.64 -999 ? O1 PG4 D 115 >ASN.D 92 20.64 66.67 79.19 20.31 68.76 79.08 20.47 67.71 79.13 2 0 22.18 -999 ? C2 PG4 D 115 >LYS.D 93 18.53 62.26 79.18 15.16 62.37 83.25 16.84 62.31 81.21 2 0 17.63 -999 ? C1 PG4 D 115 >TYR~D 94 22.00 63.04 75.57 23.12 65.52 76.27 22.56 64.28 75.92 3 0 21.49 -999 ? O1 PG4 D 115 >ARG~D 95 15.10 59.69 70.50 12.55 60.58 72.06 13.82 60.14 71.28 2 0 10.42 -999 ? O1 PG4 D 115 >ALA~D 96 20.72 57.73 72.06 21.94 58.31 71.32 21.33 58.02 71.69 2 0 18.21 -999 ? O3 PG4 D 114 >VAL~D 97 21.80 56.85 75.63 22.97 57.87 77.18 22.39 57.36 76.41 3 0 18.64 -999 ? O3 PG4 D 114 >VAL~D 98 18.27 55.68 76.56 16.42 56.66 77.22 17.34 56.17 76.89 3 0 15.65 -999 ? O1 PG4 D 115 >TYR~D 99 16.64 54.84 71.56 14.27 56.14 70.82 15.46 55.49 71.19 3 0 12.97 -999 ? O1 PG4 D 115 >TYR~D 100 23.96 52.02 74.55 26.16 50.47 75.29 25.06 51.24 74.92 3 0 12.33 -999 ? O3 PG4 D 114 >MET?D 101 20.42 51.11 77.48 20.93 53.53 80.96 20.67 52.32 79.22 2 0 18.22 -999 ? O3 PG4 D 114 >LEU~D 102 15.99 50.40 75.58 14.36 51.44 76.64 15.17 50.92 76.11 3 0 14.80 -999 ? O1 PG4 D 115 >THR~D 103 18.90 47.63 73.57 19.77 48.11 71.63 19.34 47.87 72.60 2 0 9.58 -999 ? O3 PG4 D 114 >LYS~D 104 21.17 46.07 76.23 25.94 44.66 75.63 23.56 45.36 75.93 2 0 8.02 -999 ? O3 PG4 D 114 >HIS~D 105 16.44 46.46 80.29 15.22 45.98 81.92 15.83 46.22 81.11 3 0 16.21 -999 ? C4 PG4 D 114 >PHE~D 106 14.17 44.84 76.39 12.23 46.15 77.92 13.20 45.50 77.15 3 0 15.06 -999 ? C4 PG4 D 114 >GLY.D 107 19.31 41.68 74.83 18.77 42.17 74.47 19.04 41.92 74.65 1 0 7.93 -999 ? C4 PG4 D 114 >LYS~D 108 18.55 43.16 71.40 14.44 40.48 69.44 16.49 41.82 70.42 2 0 9.82 -999 ? C3 PG4 D 114 >GLU~D 109 23.54 44.19 72.37 22.83 42.89 73.93 23.19 43.54 73.15 2 0 5.98 -999 ? O3 PG4 D 114 >SER~D 110 21.50 41.70 67.22 19.40 40.56 67.55 20.45 41.13 67.39 2 0 -4.77 -999 ? O2 PG4 D 114s >VAL~D 111 19.27 44.46 65.72 17.36 45.41 66.34 18.32 44.93 66.03 3 0 7.83 -999 ? C1 PG4 D 114 >TYR~D 112 21.88 48.37 66.63 19.87 50.12 67.53 20.87 49.24 67.08 3 0 9.77 -999 ? O3 PG4 D 114 >GLY~D 113 24.33 43.64 63.34 24.54 43.92 64.05 24.43 43.78 63.70 1 0 -3.84 -999 ? O1 PG4 D 114s