REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 01-AUG-08 3E0Z COMPND PROTEIN OF UNKNOWN FUNCTION; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: EUBACTERIUM RECTALE; SOURCE 3 GENE: RER070207001348; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 5 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 6 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 7 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 46 8 HET MSE A 95 8 HET MSE B 1 5 HET MSE B 46 8 HET MSE B 95 8 HET MSE C 1 5 HET MSE C 46 8 HET MSE C 95 8 HET MSE D 1 8 HET MSE D 46 8 HET MSE D 95 8 HET PG4 C 109 13 HET PEG A 109 7 HET PEG A 110 7 HET PEG B 109 7 SITE 1 AC1 9 LYS C 36 GLU C 97 THR C 98 HOH C 167 SITE 1 AC2 5 SER A 63 PRO A 64 LEU B 12 ARG B 16 SITE 1 AC3 3 ARG A 7 HIS A 101 GLN A 104 SITE 1 AC4 3 PRO A 64 ASP A 66 GLU A 67 >GLY.A 0 20.40 7.85 8.30 21.19 7.85 8.45 20.80 7.85 8.37 1 0 17.13 -999 ? O1 PEG A 109 >MET?A 1 22.74 10.74 9.30 22.28 13.47 7.21 22.51 12.11 8.25 2 0 12.05 -999 ? O1 PEG A 109 >ILE.A 2 25.16 7.24 11.90 25.11 5.89 12.44 25.14 6.56 12.17 3 0 15.83 -999 ? O1 PEG A 109 >THR.A 3 28.04 10.59 10.90 28.62 9.96 8.91 28.33 10.28 9.91 2 0 11.24 -999 ? O1 PEG A 109 >SER.A 4 26.87 14.26 11.18 24.62 14.53 10.28 25.75 14.39 10.73 2 0 9.38 -999 ? O1 PEG A 109 >ILE.A 5 23.83 12.32 14.54 22.49 11.84 14.84 23.16 12.08 14.69 3 0 13.15 -999 ? O1 PEG A 109 >ALA.A 6 27.91 11.81 16.19 28.51 10.45 15.84 28.21 11.13 16.02 2 0 12.48 -999 ? O1 PEG A 109 >ARG.A 7 32.01 16.54 12.28 32.41 19.61 12.49 32.21 18.08 12.39 2 0 -3.29 -999 ? O1 PEG A 109s >GLN.A 8 25.70 18.76 16.14 26.21 20.65 15.27 25.95 19.71 15.71 2 0 7.84 -999 ? O1 PEG A 109 >SER.A 9 27.19 15.56 19.58 26.31 13.88 21.01 26.75 14.72 20.30 2 0 14.38 -999 ? O1 PEG A 109 >ILE.A 10 31.84 14.23 19.88 32.33 13.42 21.02 32.09 13.82 20.45 3 0 12.95 -999 ? O1 PEG A 109 >ILE.A 11 31.59 19.42 18.24 32.13 20.13 17.07 31.86 19.77 17.65 3 0 7.98 -999 ? C1 PEG A 109 >LEU.A 12 27.32 19.97 21.43 26.23 21.38 20.09 26.78 20.67 20.76 3 0 12.04 -999 ? C1 PEG A 109 >LYS.A 13 29.83 17.85 24.72 27.16 12.09 24.38 28.49 14.97 24.55 2 0 17.75 -999 ? O1 PEG A 109 >CYH.A 14 33.42 19.14 24.57 34.79 16.91 23.57 34.11 18.02 24.07 2 0 12.31 -999 ? C3 PEG A 110 >LEU.A 15 31.67 23.41 22.96 32.54 24.05 21.06 32.10 23.73 22.01 3 0 12.11 -999 ? C1 PEG A 109 >ARG.A 16 26.52 21.95 25.29 24.13 20.68 26.79 25.33 21.32 26.04 2 0 18.59 -999 ? C1 PEG A 109 >GLN.A 17 34.04 21.82 29.16 34.99 23.34 30.27 34.52 22.58 29.71 2 0 7.49 -999 ? O4 PEG A 110 >LYS.A 18 28.94 18.09 29.79 26.42 22.64 31.54 27.68 20.36 30.67 2 0 15.73 -999 ? O4 PEG A 110 >SER.A 19 27.88 14.46 29.55 26.23 13.19 28.17 27.05 13.83 28.86 2 0 19.44 -999 ? C3 PEG A 110 >VAL.A 20 29.70 11.31 28.40 29.00 10.25 30.25 29.35 10.78 29.32 3 0 18.34 -999 ? C3 PEG A 110 >LEU.A 21 31.15 8.07 25.08 32.96 8.60 24.04 32.05 8.34 24.56 3 0 19.33 -999 ? C3 PEG A 110 >VAL.A 22 26.59 7.29 24.79 25.27 9.05 24.93 25.93 8.17 24.86 3 0 20.63 -999 ? O1 PEG A 109 >SER~A 23 27.34 5.30 21.61 27.13 6.93 19.80 27.23 6.11 20.70 2 0 17.80 -999 ? O1 PEG A 109 >ASN~A 24 30.27 2.12 19.28 30.61 0.69 20.83 30.44 1.40 20.05 2 0 23.07 -999 ? O1 PEG A 109 >TYR~A 25 27.58 5.32 15.59 26.25 3.16 14.40 26.92 4.24 14.99 3 0 18.03 -999 ? O1 PEG A 109 >GLU~A 26 28.60 10.10 20.36 27.74 10.84 22.14 28.17 10.47 21.25 2 0 16.50 -999 ? O1 PEG A 109 >LEU~A 27 33.44 5.15 21.16 35.01 4.00 22.11 34.22 4.58 21.63 3 0 20.40 -999 ? O1 PEG A 109 >TYR~A 28 34.89 3.73 16.42 35.46 1.03 17.00 35.17 2.38 16.71 3 0 20.08 -999 ? O1 PEG A 109 >TYR~A 29 33.95 12.14 15.94 34.63 14.80 15.38 34.29 13.47 15.66 3 0 9.92 -999 ? O1 PEG A 109 >THR~A 30 36.31 10.68 19.80 35.31 11.04 21.68 35.81 10.86 20.74 2 0 16.01 -999 ? O1 PEG A 109 >ALA~A 31 39.09 8.02 19.27 38.81 6.56 18.94 38.95 7.29 19.11 2 0 18.53 -999 ? O1 PEG A 109 >GLY~A 32 39.96 9.68 15.98 39.92 10.02 16.74 39.94 9.85 16.36 1 0 15.34 -999 ? O1 PEG A 109 >LEU~A 33 39.11 13.87 18.31 37.70 15.25 17.40 38.41 14.56 17.85 3 0 12.44 -999 ? O1 PEG A 109 >ALA~A 34 42.51 11.56 20.30 42.10 10.38 21.21 42.31 10.97 20.76 2 0 15.64 -999 ? O2 PEG A 110 >LYS~A 35 44.81 10.17 17.52 45.98 6.92 12.18 45.40 8.55 14.85 2 0 20.18 -999 ? O1 PEG A 109 >LYS~A 36 44.94 13.63 15.92 43.74 18.19 12.91 44.33 15.91 14.41 2 0 12.66 -999 ? C1 PEG A 109 >CYH~A 37 45.32 15.68 19.13 42.78 16.98 19.16 44.05 16.33 19.15 2 0 12.11 -999 ? C2 PEG A 110 >PHE~A 38 45.50 13.36 23.05 43.42 14.76 24.25 44.46 14.06 23.65 3 0 11.13 -999 ? O2 PEG A 110 >GLY~A 39 49.10 10.88 18.91 48.63 10.65 19.47 48.87 10.76 19.19 1 0 17.08 -999 ? C2 PEG A 110 >ILE.A 40 46.65 7.63 21.59 46.14 7.35 22.98 46.40 7.49 22.29 3 0 17.63 -999 ? O2 PEG A 110 >ALA.A 41 48.28 4.78 18.24 49.56 3.92 18.27 48.92 4.35 18.26 2 0 23.21 -999 ? C2 PEG A 110 >VAL.A 42 44.66 3.78 17.58 43.45 4.93 19.08 44.06 4.35 18.33 3 0 22.15 -999 ? O2 PEG A 110 >ASP.A 43 44.02 2.03 13.32 43.93 -0.03 13.69 43.98 1.00 13.51 2 0 24.57 -999 ? O1 PEG A 109 >ALA.A 44 39.57 2.55 12.75 39.16 3.15 11.38 39.36 2.85 12.07 2 0 19.29 -999 ? O1 PEG A 109 >MET?A 46 40.32 -1.88 16.11 43.23 0.21 18.25 41.78 -0.84 17.18 2 0 25.21 -999 ? O1 PEG A 109 >GLU~A 47 37.45 -5.84 17.16 36.21 -5.58 15.50 36.83 -5.71 16.33 2 0 27.43 -999 ? O1 PEG A 109 >PRO~A 48 33.44 -2.00 19.35 35.62 -1.79 19.96 34.53 -1.89 19.66 3 0 25.01 -999 ? O1 PEG A 109 >LYS~A 49 37.00 -2.61 23.76 33.26 -6.93 26.39 35.13 -4.77 25.08 2 0 31.99 -999 ? C3 PEG A 110 >GLN~A 50 42.11 -3.58 20.17 42.37 -4.29 18.18 42.24 -3.93 19.17 2 0 28.64 -999 ? O1 PEG A 109 >LEU~A 51 39.11 1.22 20.07 39.01 3.00 18.86 39.06 2.11 19.47 3 0 22.44 -999 ? O1 PEG A 109 >LEU~A 52 37.86 1.57 25.04 36.74 3.04 26.16 37.30 2.31 25.60 3 0 22.29 -999 ? C3 PEG A 110 >GLU~A 53 43.08 -2.52 26.66 42.87 -4.61 26.28 42.97 -3.57 26.47 2 0 27.99 -999 ? O2 PEG A 110 >GLU~A 54 45.96 1.93 21.75 47.85 1.34 22.50 46.91 1.63 22.12 2 0 23.38 -999 ? O2 PEG A 110 >LEU~A 55 41.95 5.45 24.24 41.31 6.26 22.35 41.63 5.85 23.29 3 0 18.69 -999 ? O2 PEG A 110 >GLN~A 56 40.58 4.04 28.80 38.94 3.01 29.63 39.76 3.53 29.21 2 0 20.71 -999 ? O2 PEG A 110 >LYS~A 57 46.72 2.96 28.50 50.68 -0.92 25.95 48.70 1.02 27.22 2 0 25.28 -999 ? O2 PEG A 110 >HIS~A 58 49.10 5.54 25.86 50.32 3.91 25.37 49.71 4.72 25.61 3 0 19.77 -999 ? O2 PEG A 110 >ILE~A 59 43.37 8.84 27.79 42.84 9.38 27.52 43.10 9.11 27.65 3 0 14.23 -999 ? O2 PEG A 110 >ASP~A 60 45.41 8.92 32.77 43.40 8.11 32.70 44.41 8.51 32.73 2 0 15.22 -999 ? O2 PEG A 110 >VAL~A 62 48.23 13.52 28.14 46.94 13.18 26.36 47.58 13.35 27.25 3 0 10.78 -999 ? O2 PEG A 110 >SER.A 63 48.57 17.29 28.77 50.66 17.30 29.94 49.61 17.30 29.35 2 0 -8.45 -999 ? C1 PEG A 110s >PRO.A 64 44.36 18.77 29.06 45.95 18.50 27.51 45.16 18.64 28.28 3 0 4.97 -999 ? O2 PEG A 110s >ALA.A 65 46.03 21.98 24.95 46.26 21.98 23.43 46.14 21.98 24.19 2 0 6.16 -999 ? C2 PEG A 110 >ASP~A 66 42.14 24.12 24.58 41.55 22.74 23.05 41.85 23.43 23.81 2 0 -6.72 -999 ? C2 PEG A 110s >GLU~A 67 38.76 24.81 29.12 39.00 24.08 31.09 38.88 24.44 30.11 2 0 -3.43 -999 ? O4 PEG A 110s >GLN~A 68 36.55 22.28 23.17 37.03 24.12 24.16 36.79 23.20 23.67 2 0 8.50 -999 ? C3 PEG A 110 >GLU~A 69 42.51 18.98 22.83 44.53 19.30 22.26 43.52 19.14 22.54 2 0 8.14 -999 ? C2 PEG A 110 >LYS~A 70 40.62 18.05 28.46 40.60 20.61 34.23 40.61 19.33 31.35 2 0 4.23 -999 ? O4 PEG A 110 >TYR~A 71 34.56 17.32 28.22 32.41 16.43 29.76 33.48 16.88 28.99 3 0 11.32 -999 ? C3 PEG A 110 >LEU~A 72 39.15 14.41 24.25 38.92 14.83 22.19 39.03 14.62 23.22 3 0 11.96 -999 ? C3 PEG A 110 >ILE~A 73 41.26 13.38 29.14 42.57 13.61 29.54 41.92 13.50 29.34 3 0 9.85 -999 ? O2 PEG A 110 >HIS~A 74 34.76 13.45 31.48 33.10 12.83 32.61 33.93 13.14 32.04 3 0 13.51 -999 ? C3 PEG A 110 >LEU~A 75 34.72 11.68 26.10 33.21 13.13 25.50 33.97 12.41 25.80 3 0 14.75 -999 ? C3 PEG A 110 >LEU~A 76 38.79 8.55 26.02 38.78 8.77 23.81 38.78 8.66 24.92 3 0 16.20 -999 ? O2 PEG A 110 >GLY~A 77 38.01 7.45 30.55 37.27 7.53 30.25 37.64 7.49 30.40 1 0 16.59 -999 ? C3 PEG A 110 >ASN~A 78 33.79 8.02 31.94 35.19 8.68 33.41 34.49 8.35 32.67 2 0 16.72 -999 ? C3 PEG A 110 >TYR.A 79 31.80 4.55 26.24 30.00 3.63 24.30 30.90 4.09 25.27 3 0 22.95 -999 ? O1 PEG A 109 >PRO.A 81 33.49 -0.50 24.75 31.42 0.12 25.34 32.45 -0.19 25.04 3 0 26.10 -999 ? O1 PEG A 109 >ASP.A 82 27.28 -1.98 22.59 26.95 -0.58 21.03 27.12 -1.28 21.81 2 0 24.69 -999 ? O1 PEG A 109 >ASP.A 83 29.45 -6.01 19.83 27.45 -6.46 19.29 28.45 -6.24 19.56 2 0 29.23 -999 ? O1 PEG A 109 >THR.A 84 29.01 -1.86 17.19 27.39 -0.55 16.86 28.20 -1.21 17.03 2 0 22.94 -999 ? O1 PEG A 109 >HIS.A 85 34.38 -2.14 14.62 36.22 -1.87 13.66 35.30 -2.01 14.14 3 0 23.55 -999 ? O1 PEG A 109 >ASP~A 86 28.68 -0.87 11.40 28.02 0.98 12.16 28.35 0.05 11.78 2 0 20.29 -999 ? O1 PEG A 109 >GLU~A 87 31.08 -0.45 6.28 30.26 -0.86 4.36 30.67 -0.66 5.32 2 0 19.02 -999 ? O5 PG4 C 109 >GLN~A 88 27.53 4.82 9.28 27.21 3.12 8.06 27.37 3.97 8.67 2 0 18.20 -999 ? O5 PG4 C 109 >THR~A 89 32.13 3.68 13.18 31.73 1.80 14.18 31.93 2.74 13.68 2 0 19.55 -999 ? O1 PEG A 109 >VAL~A 90 35.09 3.34 10.71 35.92 1.72 9.51 35.51 2.53 10.11 3 0 18.69 -999 ? O1 PEG A 109 >GLU~A 91 32.92 8.26 7.41 34.49 8.72 6.00 33.71 8.49 6.70 2 0 12.21 -999 ? O5 PG4 C 109 >LEU~A 92 32.63 8.11 13.19 30.74 9.19 13.41 31.68 8.65 13.30 3 0 12.71 -999 ? O1 PEG A 109 >PHE~A 93 39.19 5.95 13.91 41.80 6.10 14.93 40.49 6.03 14.42 3 0 17.93 -999 ? O1 PEG A 109 >HIS~A 94 38.98 6.73 8.43 39.94 4.87 8.23 39.46 5.80 8.33 3 0 16.99 -999 ? O1 PEG A 109 >MET?A 95 36.57 11.89 10.34 32.46 11.42 9.52 34.52 11.66 9.93 2 0 9.41 -999 ? O1 PEG A 109 >GLY~A 96 38.04 12.43 13.83 38.46 12.26 13.14 38.25 12.35 13.49 1 0 11.41 -999 ? O1 PEG A 109 >GLU~A 97 41.94 9.90 11.20 42.86 8.13 10.57 42.40 9.01 10.89 2 0 17.00 -999 ? O1 PEG A 109 >THR~A 98 41.47 14.05 9.80 40.81 12.68 8.22 41.14 13.36 9.01 2 0 12.38 -999 ? O1 PEG A 109 >GLU.A 99 37.82 17.88 13.25 36.01 17.77 12.21 36.92 17.82 12.73 2 0 6.01 -999 ? O1 PEG A 109 >GLU.A 100 40.46 18.85 7.29 40.44 18.77 5.18 40.45 18.81 6.23 2 0 9.68 -999 ? C3 PEG A 109 >HIS.A 101 36.13 22.63 9.19 36.51 23.16 7.20 36.32 22.89 8.19 3 0 -3.45 -999 ? C3 PEG A 109s >ILE.A 102 39.36 20.49 15.53 40.40 20.43 16.58 39.88 20.46 16.06 3 0 10.03 -999 ? C1 PEG A 109 >TRP.A 103 38.48 22.19 19.32 37.44 18.65 20.62 37.96 20.42 19.97 3 0 11.63 -999 ? C2 PEG A 110 >GLN.A 104 32.95 25.33 12.76 32.06 26.95 13.82 32.51 26.14 13.29 2 0 -5.29 -999 ? O2 PEG A 109s >VAL.A 105 29.59 22.66 14.66 28.35 23.23 16.43 28.97 22.94 15.54 3 0 6.38 -999 ? C1 PEG A 109 >SER.A 106 27.88 22.61 11.24 26.75 20.50 11.16 27.31 21.56 11.20 2 0 5.09 -999 ? O1 PEG A 109 >ILE.B 2 -0.48 7.89 11.74 -0.62 6.51 12.27 -0.55 7.20 12.01 3 0 15.71 -999 ? O4 PEG B 109 >THR.B 3 2.86 10.90 11.17 3.55 10.12 9.26 3.20 10.51 10.21 2 0 16.44 -999 ? O4 PEG B 109 >SER.B 4 1.87 14.62 11.10 -0.34 14.88 10.06 0.76 14.75 10.58 2 0 13.47 -999 ? O4 PEG B 109 >ILE.B 5 -1.47 13.10 14.43 -2.83 12.68 14.69 -2.15 12.89 14.56 3 0 10.35 -999 ? O4 PEG B 109 >ALA.B 6 2.46 12.28 16.19 3.00 10.91 15.80 2.73 11.60 16.00 2 0 10.79 -999 ? O4 PEG B 109 >ARG.B 7 7.13 16.60 12.43 7.55 19.68 12.51 7.34 18.14 12.47 2 0 13.00 -999 ? O4 PEG B 109 >GLN.B 8 1.18 19.65 16.04 -0.36 20.44 14.84 0.41 20.04 15.44 2 0 8.50 -999 ? O4 PEG B 109 >SER.B 9 1.94 16.24 19.50 0.94 14.57 20.91 1.44 15.40 20.20 2 0 4.42 -999 ? O4 PEG B 109 >ILE.B 10 6.51 14.52 19.97 6.85 13.70 21.13 6.68 14.11 20.55 3 0 8.23 -999 ? O4 PEG B 109 >ILE.B 11 6.63 19.75 18.27 7.27 20.43 17.13 6.95 20.09 17.70 3 0 8.89 -999 ? O4 PEG B 109 >LEU.B 12 2.32 20.58 21.34 1.32 22.04 20.06 1.82 21.31 20.70 3 0 -4.18 -999 ? O4 PEG B 109s >LYS.B 13 4.44 18.29 24.68 1.20 12.89 24.16 2.82 15.59 24.42 2 0 5.60 -999 ? C4 PEG B 109 >CYH.B 14 8.15 19.23 24.68 9.39 16.95 23.72 8.77 18.09 24.20 2 0 9.43 -999 ? O4 PEG B 109 >LEU.B 15 6.74 23.64 22.97 7.75 24.37 21.18 7.25 24.00 22.07 3 0 8.79 -999 ? C3 PEG B 109 >ARG.B 16 1.53 23.39 25.16 -0.33 23.93 22.72 0.60 23.66 23.94 2 0 -3.86 -999 ? O1 PEG B 109s >GLN.B 17 8.82 21.28 29.51 9.07 23.33 29.17 8.95 22.31 29.34 2 0 10.37 -999 ? C3 PEG B 109 >LYS.B 18 3.14 18.49 29.56 0.51 23.03 30.83 1.82 20.76 30.19 2 0 4.81 -999 ? C2 PEG B 109 >SER.B 19 1.88 14.94 29.25 0.33 13.80 27.75 1.11 14.37 28.50 2 0 5.59 -999 ? C4 PEG B 109 >VAL.B 20 3.59 11.68 28.27 2.93 10.64 30.10 3.26 11.16 29.19 3 0 9.22 -999 ? C4 PEG B 109 >LEU.B 21 5.05 8.34 25.08 6.92 8.86 24.08 5.98 8.60 24.58 3 0 11.48 -999 ? O4 PEG B 109 >VAL.B 22 0.47 7.86 24.40 -0.75 9.69 24.42 -0.14 8.77 24.41 3 0 9.54 -999 ? C4 PEG B 109 >SER~B 23 1.44 5.79 21.34 1.54 7.32 19.43 1.49 6.55 20.39 2 0 11.70 -999 ? O4 PEG B 109 >ASN~B 24 4.32 2.45 19.19 4.61 1.04 20.75 4.46 1.74 19.97 2 0 18.03 -999 ? O4 PEG B 109 >TYR~B 25 1.99 5.82 15.44 0.71 3.64 14.23 1.35 4.73 14.83 3 0 15.95 -999 ? O4 PEG B 109 >GLU~B 26 2.95 10.48 20.28 2.03 11.32 22.00 2.49 10.90 21.14 2 0 7.36 -999 ? O4 PEG B 109 >LEU~B 27 7.51 5.33 21.29 9.00 4.11 22.28 8.26 4.72 21.78 3 0 15.93 -999 ? O4 PEG B 109 >TYR~B 28 9.21 3.88 16.64 9.64 1.18 17.18 9.42 2.53 16.91 3 0 19.36 -999 ? O4 PEG B 109 >TYR~B 29 8.64 12.35 16.06 9.48 14.96 15.55 9.06 13.65 15.81 3 0 12.46 -999 ? O4 PEG B 109 >THR~B 30 10.72 10.82 20.08 9.61 11.14 21.94 10.16 10.98 21.01 2 0 11.99 -999 ? O4 PEG B 109 >ALA~B 31 13.44 8.09 19.80 13.18 6.61 19.58 13.31 7.35 19.69 2 0 17.92 -999 ? O4 PEG B 109 >GLY~B 32 14.57 9.56 16.44 14.48 9.93 17.19 14.52 9.75 16.81 1 0 18.19 -999 ? O4 PEG B 109 >LEU~B 33 13.72 13.85 18.66 12.48 15.33 17.69 13.10 14.59 18.17 3 0 14.40 -999 ? O4 PEG B 109 >ALA~B 34 16.84 11.42 20.92 16.34 10.29 21.79 16.59 10.86 21.35 2 0 18.18 -999 ? O4 PEG B 109 >LYS~B 35 19.27 9.91 18.34 20.45 6.63 13.03 19.86 8.27 15.69 2 0 18.33 -999 ? O1 PEG A 109 >LYS~B 36 19.63 13.30 16.62 19.03 17.67 13.19 19.33 15.49 14.91 2 0 13.41 -999 ? O1 PEG A 109 >CYH~B 37 19.99 15.40 19.80 17.54 16.75 19.71 18.76 16.08 19.76 2 0 17.78 -999 ? O1 PEG A 109 >PHE~B 38 19.93 13.03 23.68 17.81 14.49 24.80 18.87 13.76 24.24 3 0 19.37 -999 ? O4 PEG B 109 >GLY~B 39 23.75 10.61 19.65 23.23 10.36 20.18 23.49 10.48 19.92 1 0 16.33 -999 ? O1 PEG A 109 >ILE.B 40 21.11 7.27 22.13 20.57 6.90 23.46 20.84 7.09 22.79 3 0 21.87 -999 ? O1 PEG A 109 >ALA.B 41 22.53 4.41 18.73 23.79 3.52 18.65 23.16 3.97 18.69 2 0 21.01 -999 ? O1 PEG A 109 >VAL.B 42 18.87 3.69 18.29 17.64 4.84 19.73 18.26 4.26 19.01 3 0 23.23 -999 ? O1 PEG A 109 >ASP.B 43 18.32 1.43 14.43 18.00 0.89 12.42 18.16 1.16 13.42 2 0 24.25 -999 ? O1 PEG A 109 >ALA.B 44 14.06 2.66 13.16 13.80 3.32 11.83 13.93 2.99 12.50 2 0 23.23 -999 ? O4 PEG B 109 >MET?B 46 14.47 -1.94 16.48 17.36 0.10 18.77 15.92 -0.92 17.63 2 0 25.49 -999 ? O4 PEG B 109 >GLU~B 47 11.49 -5.88 17.35 10.52 -5.39 15.55 11.00 -5.64 16.45 2 0 26.99 -999 ? O4 PEG B 109 >PRO~B 48 7.61 -1.72 19.54 9.72 -1.70 20.19 8.66 -1.71 19.86 3 0 22.04 -999 ? O4 PEG B 109 >LYS~B 49 11.01 -2.49 24.00 6.91 -6.60 26.27 8.96 -4.55 25.13 2 0 25.96 -999 ? C4 PEG B 109 >GLN~B 50 16.09 -3.68 20.49 16.30 -4.53 18.54 16.19 -4.11 19.52 2 0 28.39 -999 ? O4 PEG B 109 >LEU~B 51 13.13 1.27 20.45 13.05 3.04 19.25 13.09 2.15 19.85 3 0 21.00 -999 ? O4 PEG B 109 >LEU~B 52 11.94 1.67 25.36 10.64 3.05 26.31 11.29 2.36 25.84 3 0 19.68 -999 ? C4 PEG B 109 >GLU~B 53 17.29 -2.71 26.89 17.73 -4.71 26.22 17.51 -3.71 26.56 2 0 29.19 -999 ? O4 PEG B 109 >GLU~B 54 20.21 1.74 22.17 22.05 0.94 22.90 21.13 1.34 22.54 2 0 25.75 -999 ? O1 PEG A 109 >LEU~B 55 16.13 5.27 24.85 15.55 6.19 22.94 15.84 5.73 23.89 3 0 20.19 -999 ? O4 PEG B 109 >GLN~B 56 14.71 3.86 29.24 12.92 2.94 29.87 13.82 3.40 29.55 2 0 20.90 -999 ? C4 PEG B 109 >HIS~B 58 23.30 5.11 26.32 24.49 3.50 25.70 23.90 4.31 26.01 3 0 24.53 -999 ? O1 PEG A 109 >ILE~B 59 17.77 8.92 28.37 16.52 8.31 27.87 17.14 8.61 28.12 3 0 20.16 -999 ? C4 PEG B 109 >ASP.B 60 20.58 7.90 33.39 18.89 6.60 33.68 19.74 7.25 33.53 2 0 24.18 -999 ? C4 PEG B 109 >LYS.B 61 23.75 10.43 31.36 26.13 8.38 35.82 24.94 9.40 33.59 2 0 22.70 -999 ? O4 PEG A 110 >VAL.B 62 22.46 12.85 28.66 21.11 12.62 26.95 21.78 12.73 27.80 3 0 22.22 -999 ? O1 PEG A 109 >SER.B 63 22.83 16.60 29.29 24.07 18.54 29.89 23.45 17.57 29.59 2 0 19.05 -999 ? O4 PEG A 110 >PRO.B 64 18.64 18.18 29.47 20.29 17.97 27.99 19.47 18.08 28.73 3 0 19.60 -999 ? C3 PEG B 109 >ALA.B 65 20.67 21.63 25.73 21.01 21.71 24.28 20.84 21.67 25.01 2 0 18.03 -999 ? C1 PEG A 109 >ASP~B 66 16.81 23.83 25.19 16.43 22.53 23.55 16.62 23.18 24.37 2 0 16.50 -999 ? C3 PEG B 109 >GLU~B 67 13.23 24.58 29.59 13.22 23.79 31.58 13.22 24.19 30.58 2 0 15.06 -999 ? C3 PEG B 109 >GLN~B 68 11.53 22.48 23.36 12.28 24.27 24.24 11.90 23.37 23.80 2 0 12.91 -999 ? C3 PEG B 109 >GLU~B 69 17.16 18.77 23.22 19.21 19.05 22.75 18.18 18.91 22.99 2 0 18.17 -999 ? O1 PEG A 109 >LYS~B 70 14.95 17.74 28.71 15.04 20.07 34.57 15.00 18.91 31.64 2 0 17.55 -999 ? C3 PEG B 109 >TYR~B 71 8.89 17.32 28.35 6.57 16.60 29.73 7.73 16.96 29.04 3 0 8.84 -999 ? C3 PEG B 109 >LEU~B 72 13.49 14.11 24.53 13.42 14.66 22.48 13.45 14.38 23.50 3 0 13.95 -999 ? O4 PEG B 109 >ILE~B 73 15.25 13.07 29.46 16.60 13.12 29.97 15.92 13.10 29.72 3 0 17.58 -999 ? C3 PEG B 109 >HIS~B 74 8.72 13.51 31.69 7.05 12.98 32.84 7.89 13.24 32.26 3 0 12.24 -999 ? C3 PEG B 109 >LEU~B 75 8.81 11.81 26.19 7.36 13.34 25.60 8.08 12.57 25.90 3 0 10.14 -999 ? C4 PEG B 109 >LEU~B 76 12.73 8.48 26.29 12.80 8.72 24.07 12.76 8.60 25.18 3 0 16.12 -999 ? O4 PEG B 109 >GLY~B 77 11.80 7.40 30.74 11.10 7.48 30.42 11.45 7.44 30.58 1 0 17.36 -999 ? C4 PEG B 109 >ASN~B 78 7.58 8.07 32.03 8.87 8.65 33.59 8.23 8.36 32.81 2 0 16.06 -999 ? C4 PEG B 109 >TYR.B 79 5.68 4.79 26.20 3.90 3.96 24.19 4.79 4.37 25.20 3 0 14.81 -999 ? C4 PEG B 109 >PRO.B 81 7.31 -0.44 24.71 5.31 0.36 25.36 6.31 -0.04 25.03 3 0 19.47 -999 ? C4 PEG B 109 >ASP.B 82 1.20 -1.56 22.37 1.05 -0.14 20.85 1.12 -0.85 21.61 2 0 18.63 -999 ? O4 PEG B 109 >ASP.B 83 3.77 -5.61 19.92 1.85 -6.22 19.19 2.81 -5.92 19.55 2 0 24.92 -999 ? O4 PEG B 109 >THR.B 84 3.21 -1.64 17.12 1.56 -0.34 16.69 2.39 -0.99 16.90 2 0 19.79 -999 ? O4 PEG B 109 >HIS.B 85 8.64 -1.87 14.77 10.54 -1.69 13.92 9.59 -1.78 14.34 3 0 23.90 -999 ? O4 PEG B 109 >ASP~B 86 3.17 -0.50 11.21 2.50 1.38 11.99 2.84 0.44 11.60 2 0 20.40 -999 ? O4 PEG B 109 >GLU~B 87 5.58 0.20 6.11 4.73 0.41 4.17 5.16 0.31 5.14 2 0 26.46 -999 ? O4 PEG B 109 >GLN~B 88 2.24 4.61 9.02 0.44 5.69 9.07 1.34 5.15 9.04 2 0 18.87 -999 ? O4 PEG B 109 >THR~B 89 6.58 4.04 13.21 6.08 2.21 14.27 6.33 3.13 13.74 2 0 19.32 -999 ? O4 PEG B 109 >VAL~B 90 9.73 3.49 11.00 10.58 1.77 9.87 10.15 2.63 10.43 3 0 22.53 -999 ? O4 PEG B 109 >GLU~B 91 7.76 8.37 7.52 9.44 8.97 6.38 8.60 8.67 6.95 2 0 21.30 -999 ? O4 PEG B 109 >LEU~B 92 7.30 8.35 13.33 5.34 9.23 13.48 6.32 8.79 13.40 3 0 14.95 -999 ? O4 PEG B 109 >PHE~B 93 13.69 5.95 14.48 16.19 5.95 15.75 14.94 5.95 15.11 3 0 20.91 -999 ? O4 PEG B 109 >HIS~B 94 13.90 6.66 8.95 14.84 4.80 8.84 14.37 5.73 8.89 3 0 22.86 -999 ? O1 PEG A 109 >MET?B 95 11.57 11.97 10.64 7.45 11.63 9.72 9.51 11.80 10.18 2 0 16.65 -999 ? O4 PEG B 109 >GLY~B 96 12.96 12.56 14.19 13.37 12.33 13.52 13.17 12.44 13.86 1 0 16.67 -999 ? O4 PEG B 109 >GLU~B 97 17.89 9.58 11.97 17.67 7.67 11.09 17.78 8.62 11.53 2 0 19.17 -999 ? O1 PEG A 109 >THR~B 98 16.62 13.82 10.31 16.09 12.46 8.71 16.36 13.14 9.51 2 0 17.59 -999 ? O1 PEG A 109 >GLU.B 99 12.94 17.80 13.56 11.18 17.85 12.47 12.06 17.82 13.01 2 0 15.35 -999 ? O4 PEG B 109 >GLU.B 100 15.89 18.74 7.68 15.89 18.69 5.59 15.89 18.72 6.64 2 0 15.83 -999 ? C2 PG4 C 109 >HIS.B 101 11.53 22.54 9.41 12.04 23.06 7.44 11.78 22.80 8.43 3 0 19.27 -999 ? O4 PEG B 109 >ILE.B 102 14.48 20.48 15.90 15.48 20.35 16.99 14.98 20.41 16.45 3 0 16.43 -999 ? O4 PEG B 109 >TRP.B 103 13.44 22.25 19.55 12.29 18.76 20.90 12.87 20.50 20.22 3 0 13.27 -999 ? O4 PEG B 109 >GLN.B 104 10.67 25.28 14.07 12.00 25.64 12.44 11.33 25.46 13.26 2 0 17.56 -999 ? O4 PEG B 109 >VAL.B 105 4.93 23.39 14.13 3.41 22.56 15.40 4.17 22.98 14.77 3 0 10.35 -999 ? O4 PEG B 109 >SER.B 106 4.27 24.85 10.63 4.57 25.18 8.25 4.42 25.02 9.44 2 0 16.92 -999 ? O4 PEG B 109 >ILE.B 107 0.26 27.37 11.21 -0.61 27.76 12.36 -0.17 27.57 11.79 3 0 14.58 -999 ? O4 PEG B 109 >THR.B 108 1.12 27.73 6.67 0.34 29.70 7.19 0.73 28.71 6.93 2 0 19.53 -999 ? O4 PEG B 109 >GLY~C 0 10.44 23.99 -13.07 11.06 23.59 -12.75 10.75 23.79 -12.91 1 0 21.15 -999 ? C3 PG4 C 109 >ILE~C 2 9.56 18.07 -12.14 9.53 17.22 -12.10 9.55 17.65 -12.12 3 0 22.08 -999 ? O3 PG4 C 109 >THR~C 3 13.44 19.91 -10.14 13.97 21.68 -11.30 13.71 20.79 -10.72 2 0 17.22 -999 ? C3 PG4 C 109 >SER~C 4 12.66 20.57 -6.42 12.38 22.97 -6.22 12.52 21.77 -6.32 2 0 17.21 -999 ? C3 PG4 C 109 >ILE~C 5 9.19 17.16 -6.99 7.80 16.97 -7.21 8.49 17.06 -7.10 3 0 22.00 -999 ? C3 PG4 C 109 >ALA~C 6 13.05 15.14 -7.80 13.47 15.12 -9.31 13.26 15.13 -8.56 2 0 18.32 -999 ? O3 PG4 C 109 >ARG~C 7 17.71 19.72 -4.31 18.13 20.04 -1.24 17.92 19.88 -2.78 2 0 11.68 -999 ? C2 PG4 C 109 >GLN~C 8 12.84 18.34 -1.63 11.24 19.63 -1.14 12.04 18.99 -1.39 2 0 18.53 -999 ? C2 PG4 C 109 >SER~C 9 12.66 12.60 -3.34 10.69 12.92 -4.71 11.68 12.76 -4.03 2 0 21.28 -999 ? C3 PG4 C 109 >ILE~C 10 17.25 11.83 -4.97 17.64 10.55 -5.57 17.44 11.19 -5.27 3 0 15.93 -999 ? O5 PG4 C 109 >ILE~C 11 17.27 14.46 -0.17 17.96 15.68 0.25 17.62 15.07 0.04 3 0 14.05 -999 ? O1 PG4 C 109 >LEU~C 12 12.95 11.60 1.09 11.85 13.24 1.98 12.40 12.42 1.54 3 0 19.99 -999 ? O1 PG4 C 109 >LYS~C 13 15.13 7.86 -0.36 11.78 7.61 -5.82 13.45 7.74 -3.09 2 0 22.52 -999 ? O5 PG4 C 109 >CYH~C 14 18.85 7.99 0.61 20.11 8.57 -1.78 19.48 8.28 -0.58 2 0 14.61 -999 ? O5 PG4 C 109 >LEU~C 15 17.30 10.50 4.57 18.19 12.40 5.04 17.75 11.45 4.80 3 0 16.58 -999 ? O1 PG4 C 109 >ARG~C 16 12.96 8.00 5.82 12.96 11.09 6.50 12.96 9.55 6.16 2 0 21.17 -999 ? O1 PG4 C 109 >GLN~C 17 19.48 3.86 3.88 20.65 2.88 5.36 20.07 3.37 4.62 2 0 19.85 -999 ? O5 PG4 C 109 >LYS.C 18 14.03 2.90 0.76 12.04 1.07 5.54 13.04 1.99 3.15 2 0 26.92 -999 ? O5 PG4 C 109 >SER.C 19 12.48 2.89 -2.66 10.86 4.26 -3.84 11.67 3.58 -3.25 2 0 24.70 -999 ? O5 PG4 C 109 >VAL.C 20 13.85 3.12 -6.20 12.66 1.39 -6.90 13.25 2.25 -6.55 3 0 24.02 -999 ? O5 PG4 C 109 >LEU.C 21 15.69 5.57 -9.98 17.57 6.64 -9.66 16.63 6.11 -9.82 3 0 19.94 -999 ? O5 PG4 C 109 >VAL.C 22 11.09 6.36 -10.66 9.92 6.86 -8.86 10.51 6.61 -9.76 3 0 24.83 -999 ? O5 PG4 C 109 >SER~C 23 12.10 8.98 -13.29 12.24 11.06 -11.97 12.17 10.02 -12.63 2 0 21.76 -999 ? O3 PG4 C 109 >ASN~C 24 14.88 10.55 -16.97 15.13 8.83 -18.15 15.00 9.69 -17.56 2 0 23.41 -999 ? O3 PG4 C 109 >TYR~C 25 12.53 14.74 -14.11 11.07 15.62 -16.33 11.80 15.18 -15.22 3 0 21.79 -999 ? O3 PG4 C 109 >GLU~C 26 13.78 10.77 -8.83 12.95 9.29 -7.60 13.36 10.03 -8.21 2 0 21.13 -999 ? O5 PG4 C 109 >LEU~C 27 18.17 8.96 -13.83 19.63 7.70 -14.93 18.90 8.33 -14.38 3 0 19.29 -999 ? O5 PG4 C 109 >TYR~C 28 19.77 13.33 -15.99 20.14 12.38 -18.61 19.95 12.85 -17.30 3 0 17.89 -999 ? O3 PG4 C 109 >TYR~C 29 19.32 15.33 -7.76 20.23 16.39 -5.32 19.78 15.86 -6.54 3 0 11.87 -999 ? O3 PG4 C 109 >THR~C 30 21.49 11.09 -8.61 20.51 9.22 -8.06 21.00 10.15 -8.33 2 0 14.70 -999 ? O5 PG4 C 109 >ALA~C 31 24.09 11.01 -11.43 23.75 11.06 -12.92 23.92 11.04 -12.18 2 0 14.06 -999 ? O5 PG4 C 109 >GLY~C 32 25.09 14.62 -10.53 25.07 13.92 -10.04 25.08 14.27 -10.28 1 0 9.90 -999 ? O3 PG4 C 109 >LEU~C 33 24.45 13.28 -5.83 23.31 14.42 -4.43 23.88 13.85 -5.13 3 0 9.05 -999 ? O5 PG4 C 109 >ALA~C 34 27.43 10.56 -7.84 26.91 9.49 -8.78 27.17 10.03 -8.31 2 0 10.46 -999 ? O5 PG4 C 109 >LYS~C 35 29.88 12.78 -9.82 30.62 16.74 -14.65 30.25 14.76 -12.23 2 0 9.48 -999 ? C5 PG4 C 109 >LYS~C 36 30.31 15.19 -6.88 29.81 19.38 -3.50 30.06 17.28 -5.19 2 0 -2.74 -999 ? O3 PG4 C 109s >CYH~C 37 30.73 12.43 -4.28 28.34 12.69 -2.88 29.53 12.56 -3.58 2 0 5.50 -999 ? O5 PG4 C 109 >PHE~C 38 30.67 8.23 -5.66 28.63 7.60 -3.88 29.65 7.91 -4.77 3 0 9.11 -999 ? O5 PG4 C 109 >GLY~C 39 34.51 11.56 -9.10 33.97 11.00 -9.23 34.24 11.28 -9.16 1 0 8.00 -999 ? O5 PG4 C 109 >ILE.C 40 31.56 8.65 -11.68 30.91 7.29 -11.62 31.24 7.97 -11.65 3 0 12.05 -999 ? O5 PG4 C 109 >ALA.C 41 33.08 11.30 -15.25 34.35 11.16 -16.14 33.72 11.23 -15.69 2 0 13.98 -999 ? O4 PG4 C 109 >VAL.C 42 29.48 11.86 -16.18 28.38 10.56 -14.75 28.93 11.21 -15.47 3 0 13.68 -999 ? C5 PG4 C 109 >ASP.C 43 28.72 15.51 -18.87 30.69 16.05 -18.37 29.71 15.78 -18.62 2 0 13.15 -999 ? C5 PG4 C 109 >ALA.C 44 24.48 16.63 -17.99 24.18 18.05 -17.55 24.33 17.34 -17.77 2 0 13.77 -999 ? C5 PG4 C 109 >ASP.C 45 25.61 17.29 -22.68 27.71 16.88 -22.55 26.66 17.08 -22.61 2 0 17.26 -999 ? C5 PG4 C 109 >MET?C 46 24.88 12.59 -21.78 27.81 10.69 -19.38 26.34 11.64 -20.58 2 0 17.09 -999 ? C5 PG4 C 109 >GLU~C 47 21.69 11.18 -25.52 20.01 12.49 -25.39 20.85 11.83 -25.46 2 0 23.87 -999 ? C5 PG4 C 109 >PRO~C 48 18.01 9.62 -21.17 20.13 8.95 -21.02 19.07 9.29 -21.09 3 0 22.58 -999 ? C5 PG4 C 109 >GLN~C 50 26.72 8.38 -22.59 26.95 10.13 -23.81 26.84 9.26 -23.20 2 0 21.15 -999 ? C5 PG4 C 109 >LEU~C 51 23.55 9.23 -18.10 23.64 10.66 -16.48 23.60 9.94 -17.29 3 0 17.47 -999 ? C5 PG4 C 109 >LEU~C 52 22.15 4.46 -16.70 21.22 3.38 -15.03 21.69 3.92 -15.86 3 0 20.77 -999 ? O5 PG4 C 109 >GLU~C 53 25.22 1.76 -20.43 24.94 1.74 -22.55 25.08 1.75 -21.49 2 0 25.42 -999 ? O5 PG4 C 109 >GLU~C 54 30.51 7.40 -17.20 32.38 6.55 -17.76 31.44 6.97 -17.48 2 0 17.63 -999 ? O5 PG4 C 109 >LEU~C 55 26.35 5.73 -13.27 25.87 7.78 -12.73 26.11 6.75 -13.00 3 0 15.14 -999 ? O5 PG4 C 109 >GLN~C 56 24.75 1.09 -13.80 23.10 0.08 -14.67 23.92 0.58 -14.23 2 0 22.04 -999 ? O5 PG4 C 109 >LYS~C 57 30.78 0.89 -15.06 35.04 3.03 -19.30 32.91 1.96 -17.18 2 0 21.16 -999 ? O5 PG4 C 109 >HIS~C 58 33.58 3.86 -13.15 34.88 3.99 -14.78 34.23 3.92 -13.96 3 0 16.66 -999 ? O5 PG4 C 109 >ILE.C 59 27.93 2.69 -9.27 27.49 3.16 -8.81 27.71 2.93 -9.04 3 0 15.46 -999 ? O5 PG4 C 109 >VAL~C 62 33.23 3.54 -5.02 31.47 4.58 -5.90 32.35 4.06 -5.46 3 0 12.62 -999 ? O5 PG4 C 109 >SER.C 63 33.68 3.84 -1.24 35.05 3.99 0.76 34.36 3.91 -0.24 2 0 13.38 -999 ? O5 PG4 C 109 >PRO.C 64 29.44 3.76 0.17 31.13 5.26 -0.08 30.29 4.51 0.04 3 0 12.56 -999 ? O5 PG4 C 109 >ALA.C 65 31.45 8.29 2.96 31.71 9.78 2.72 31.58 9.03 2.84 2 0 8.95 -999 ? O5 PG4 C 109 >ASP~C 66 27.61 8.96 5.13 27.05 10.27 3.59 27.33 9.61 4.36 2 0 10.60 -999 ? O5 PG4 C 109 >GLU~C 67 24.36 4.72 6.86 22.89 4.10 8.23 23.62 4.41 7.54 2 0 18.86 -999 ? O1 PEG A 109 >GLN~C 68 22.17 10.13 3.64 23.11 9.85 5.55 22.64 9.99 4.60 2 0 14.32 -999 ? O5 PG4 C 109 >GLU~C 69 27.72 9.85 -0.11 29.73 10.51 0.08 28.73 10.18 -0.02 2 0 7.27 -999 ? O5 PG4 C 109 >LYS~C 70 25.77 4.11 -0.07 26.33 -0.43 4.04 26.05 1.84 1.98 2 0 19.34 -999 ? O5 PG4 C 109 >TYR~C 71 19.63 4.08 -0.53 17.34 2.62 -1.20 18.48 3.35 -0.87 3 0 19.21 -999 ? O5 PG4 C 109 >LEU~C 72 23.97 7.48 -4.39 23.79 9.57 -4.41 23.88 8.52 -4.40 3 0 11.66 -999 ? O5 PG4 C 109 >ILE~C 73 26.11 2.58 -4.53 27.45 2.18 -4.28 26.78 2.38 -4.40 3 0 15.19 -999 ? O5 PG4 C 109 >HIS~C 74 20.20 -0.23 -3.20 18.73 -1.72 -3.18 19.47 -0.98 -3.19 3 0 21.67 -999 ? O5 PG4 C 109 >LEU~C 75 19.37 4.91 -6.29 17.87 5.85 -5.01 18.62 5.38 -5.65 3 0 17.80 -999 ? O5 PG4 C 109 >LEU~C 76 23.25 4.22 -9.66 23.40 6.37 -10.06 23.32 5.30 -9.86 3 0 15.83 -999 ? O5 PG4 C 109 >GLY.C 77 21.95 -0.42 -9.67 21.27 -0.01 -9.74 21.61 -0.22 -9.71 1 0 20.86 -999 ? O5 PG4 C 109 >ASN.C 78 17.56 -1.42 -9.31 15.70 -2.41 -9.72 16.63 -1.92 -9.51 2 0 25.99 -999 ? O5 PG4 C 109 >TYR.C 79 16.16 4.05 -13.44 14.48 5.91 -14.66 15.32 4.98 -14.05 3 0 23.22 -999 ? O5 PG4 C 109 >PRO.C 81 18.09 4.57 -18.16 15.88 4.19 -18.03 16.99 4.38 -18.10 3 0 24.57 -999 ? O5 PG4 C 109 >ASP.C 82 11.76 6.76 -20.29 11.61 8.58 -19.17 11.68 7.67 -19.73 2 0 26.46 -999 ? O3 PG4 C 109 >ASP.C 83 13.43 8.85 -24.85 11.38 9.40 -24.91 12.40 9.12 -24.88 2 0 29.66 -999 ? O3 PG4 C 109 >THR.C 84 13.60 12.00 -21.26 12.03 12.57 -19.91 12.82 12.29 -20.59 2 0 24.89 -999 ? O3 PG4 C 109 >HIS.C 85 19.05 14.28 -22.21 20.96 15.13 -22.07 20.01 14.71 -22.14 3 0 20.57 -999 ? C5 PG4 C 109 >ASP~C 86 13.34 17.75 -21.06 12.83 17.27 -19.07 13.09 17.51 -20.07 2 0 22.52 -999 ? O3 PG4 C 109 >GLU~C 87 15.84 22.80 -21.42 15.37 24.82 -21.57 15.60 23.81 -21.49 2 0 22.16 -999 ? C4 PG4 C 109 >GLN~C 88 12.65 20.84 -15.88 10.59 20.52 -15.50 11.62 20.68 -15.69 2 0 22.12 -999 ? O3 PG4 C 109 >THR~C 89 17.04 16.65 -16.47 16.55 15.37 -18.12 16.79 16.01 -17.29 2 0 19.63 -999 ? O3 PG4 C 109 >VAL~C 90 20.00 18.90 -17.39 20.84 19.74 -19.28 20.42 19.32 -18.33 3 0 16.38 -999 ? O3 PG4 C 109 >GLU~C 91 17.69 22.98 -13.21 19.03 24.61 -13.07 18.36 23.79 -13.14 2 0 13.74 -999 ? C4 PG4 C 109 >LEU~C 92 17.89 17.28 -12.08 15.96 17.26 -11.03 16.93 17.27 -11.55 3 0 15.23 -999 ? O3 PG4 C 109 >PHE~C 93 24.14 15.97 -14.48 26.65 14.70 -14.35 25.39 15.34 -14.41 3 0 11.63 -999 ? C5 PG4 C 109 >HIS~C 94 24.11 21.64 -14.70 24.94 21.51 -16.63 24.52 21.58 -15.66 3 0 11.73 -999 ? C5 PG4 C 109 >MET?C 95 22.08 20.66 -9.13 17.91 21.49 -9.52 19.99 21.08 -9.33 2 0 12.95 -999 ? C3 PG4 C 109 >GLY~C 96 23.58 17.36 -8.01 23.98 17.99 -8.35 23.78 17.67 -8.18 1 0 8.19 -999 ? O3 PG4 C 109 >GLU~C 97 27.43 19.26 -11.44 28.12 19.01 -13.43 27.77 19.14 -12.44 2 0 -8.18 -999 ? C5 PG4 C 109s >THR~C 98 27.11 21.51 -7.40 26.42 22.70 -9.07 26.77 22.11 -8.24 2 0 -5.38 -999 ? C4 PG4 C 109s >GLU.C 99 23.47 18.89 -2.88 21.71 20.00 -3.05 22.59 19.45 -2.97 2 0 8.30 -999 ? C3 PG4 C 109 >GLU.C 100 25.97 25.05 -3.01 25.67 27.08 -3.44 25.82 26.06 -3.23 2 0 5.54 -999 ? C3 PG4 C 109 >HIS.C 101 21.89 23.81 0.90 22.32 25.85 0.93 22.11 24.83 0.92 3 0 8.14 -999 ? C2 PG4 C 109 >ILE.C 102 25.13 17.17 0.28 26.12 16.14 0.37 25.63 16.66 0.33 3 0 6.32 -999 ? O1 PG4 C 109 >TRP.C 103 24.17 13.68 2.55 22.89 11.79 -0.64 23.53 12.73 0.96 3 0 10.41 -999 ? O5 PG4 C 109 >GLN.C 104 19.34 20.80 4.55 20.59 22.53 4.73 19.97 21.66 4.64 2 0 10.88 -999 ? C2 PG4 C 109 >VAL.C 105 15.45 18.30 2.11 13.88 16.77 2.35 14.66 17.54 2.23 3 0 16.11 -999 ? C2 PG4 C 109 >SER.C 106 14.55 21.94 2.99 12.91 21.43 4.68 13.73 21.69 3.84 2 0 17.76 -999 ? C2 PG4 C 109 >ILE.C 107 17.53 24.32 0.16 17.96 23.36 -0.86 17.74 23.84 -0.35 3 0 11.92 -999 ? C2 PG4 C 109 >GLY.D 0 34.09 17.98 -17.97 33.66 17.28 -17.67 33.88 17.63 -17.82 1 0 12.44 -999 ? C5 PG4 C 109 >MET?D 1 34.49 18.09 -14.21 35.69 14.80 -11.69 35.09 16.44 -12.95 2 0 8.75 -999 ? C7 PG4 C 109 >ILE~D 2 33.62 21.32 -10.63 32.70 22.31 -10.08 33.16 21.82 -10.35 3 0 4.60 -999 ? C5 PG4 C 109 >THR~D 3 38.37 20.22 -10.63 39.55 21.74 -11.64 38.96 20.98 -11.13 2 0 9.47 -999 ? C6 PG4 C 109 >SER~D 4 37.74 20.38 -6.82 35.67 21.66 -6.55 36.71 21.02 -6.68 2 0 -3.54 -999 ? C6 PG4 C 109s >ILE~D 5 34.50 16.94 -8.24 33.11 16.66 -8.62 33.81 16.80 -8.43 3 0 -4.55 -999 ? O4 PG4 C 109s >ALA~D 6 38.58 15.09 -8.46 39.22 15.19 -9.86 38.90 15.14 -9.16 2 0 8.86 -999 ? C7 PG4 C 109 >ARG~D 7 42.58 19.89 -4.48 42.88 20.34 -1.43 42.73 20.11 -2.96 2 0 10.08 -999 ? C7 PG4 C 109 >GLN~D 8 37.78 18.23 -2.39 36.19 19.35 -1.70 36.99 18.79 -2.04 2 0 -3.83 -999 ? C7 PG4 C 109s >SER~D 9 37.86 12.47 -4.17 37.00 10.70 -5.51 37.43 11.58 -4.84 2 0 7.79 -999 ? O5 PG4 C 109 >ILE~D 10 42.56 11.99 -5.38 43.07 10.80 -5.93 42.81 11.40 -5.66 3 0 11.91 -999 ? O5 PG4 C 109 >ILE~D 11 42.15 14.58 -0.58 42.63 15.88 -0.11 42.39 15.23 -0.34 3 0 10.29 -999 ? C8 PG4 C 109 >LEU~D 12 38.01 11.44 0.62 36.99 13.00 1.76 37.50 12.22 1.19 3 0 8.00 -999 ? O5 PG4 C 109 >LYS~D 13 40.53 7.89 -0.94 37.66 7.13 -6.52 39.10 7.51 -3.73 2 0 11.27 -999 ? O5 PG4 C 109 >CYH~D 14 44.17 8.24 0.27 45.50 8.87 -2.06 44.83 8.55 -0.89 2 0 15.26 -999 ? O5 PG4 C 109 >LEU~D 15 42.31 10.61 4.15 43.17 12.58 4.55 42.74 11.59 4.35 3 0 13.75 -999 ? O5 PG4 C 109 >ARG~D 16 37.99 7.95 5.27 38.11 11.02 5.99 38.05 9.49 5.63 2 0 12.14 -999 ? O5 PG4 C 109 >GLN~D 17 44.76 4.20 3.66 46.15 3.21 4.91 45.46 3.71 4.29 2 0 20.80 -999 ? O5 PG4 C 109 >SER.D 19 38.55 2.55 -3.41 36.99 3.78 -4.85 37.77 3.16 -4.13 2 0 13.63 -999 ? O5 PG4 C 109 >VAL.D 20 40.24 2.90 -6.78 39.57 0.86 -7.44 39.90 1.88 -7.11 3 0 16.91 -999 ? O5 PG4 C 109 >LEU.D 21 41.80 5.60 -10.52 43.60 6.74 -10.09 42.70 6.17 -10.31 3 0 16.27 -999 ? O5 PG4 C 109 >VAL.D 22 37.26 5.80 -11.45 35.88 5.99 -9.75 36.57 5.90 -10.60 3 0 13.60 -999 ? O5 PG4 C 109 >SER~D 23 38.01 8.62 -13.92 37.62 10.66 -12.68 37.82 9.64 -13.30 2 0 12.33 -999 ? O5 PG4 C 109 >ASN~D 24 40.98 10.47 -17.34 41.33 8.73 -18.50 41.15 9.60 -17.92 2 0 19.13 -999 ? C7 PG4 C 109 >TYR~D 25 38.15 14.50 -14.74 36.84 15.27 -17.07 37.50 14.89 -15.90 3 0 12.88 -999 ? C6 PG4 C 109 >GLU~D 26 39.32 10.58 -9.32 38.47 8.91 -8.39 38.90 9.74 -8.85 2 0 11.05 -999 ? O5 PG4 C 109 >LEU~D 27 44.10 9.08 -14.01 45.74 7.92 -14.92 44.92 8.50 -14.46 3 0 18.46 -999 ? C7 PG4 C 109 >TYR~D 28 45.51 13.58 -16.20 46.12 12.52 -18.72 45.81 13.05 -17.46 3 0 19.06 -999 ? C7 PG4 C 109 >TYR~D 29 44.59 15.54 -7.97 45.29 16.62 -5.47 44.94 16.08 -6.72 3 0 12.13 -999 ? C7 PG4 C 109 >THR~D 30 47.01 11.49 -8.74 46.14 9.60 -8.17 46.58 10.55 -8.45 2 0 16.09 -999 ? C7 PG4 C 109 >ALA~D 31 49.78 11.60 -11.44 49.52 11.61 -12.96 49.65 11.60 -12.20 2 0 19.68 -999 ? C7 PG4 C 109 >GLY~D 32 50.58 15.23 -10.50 50.56 14.55 -10.01 50.57 14.89 -10.26 1 0 18.67 -999 ? C7 PG4 C 109 >LEU~D 33 49.75 13.71 -5.90 48.36 14.83 -4.68 49.06 14.27 -5.29 3 0 16.31 -999 ? C7 PG4 C 109 >ALA~D 34 53.09 11.29 -7.80 52.73 10.28 -8.85 52.91 10.79 -8.32 2 0 21.58 -999 ? C7 PG4 C 109 >LYS~D 35 55.44 13.84 -9.46 56.34 17.72 -14.36 55.89 15.78 -11.91 2 0 25.20 -999 ? C7 PG4 C 109 >LYS~D 36 55.42 16.17 -6.40 54.03 19.98 -2.64 54.72 18.08 -4.52 2 0 20.79 -999 ? C7 PG4 C 109 >CYH~D 37 55.90 13.31 -3.93 53.37 13.32 -2.73 54.64 13.32 -3.33 2 0 20.73 -999 ? C7 PG4 C 109 >PHE~D 38 56.44 9.13 -5.39 54.31 8.26 -3.79 55.37 8.69 -4.59 3 0 24.11 -999 ? C7 PG4 C 109 >GLY~D 39 59.67 12.88 -8.81 59.21 12.23 -8.89 59.44 12.55 -8.85 1 0 27.32 -999 ? C7 PG4 C 109 >ILE.D 40 57.27 9.33 -11.28 56.80 7.96 -11.25 57.03 8.64 -11.26 3 0 26.63 -999 ? C7 PG4 C 109 >ALA.D 41 58.94 12.06 -14.88 60.24 11.81 -15.69 59.59 11.94 -15.28 2 0 30.04 -999 ? C7 PG4 C 109 >VAL.D 42 55.39 12.71 -16.02 54.27 11.33 -14.69 54.83 12.02 -15.36 3 0 25.10 -999 ? C7 PG4 C 109 >ASP.D 43 54.66 16.46 -18.51 54.69 15.59 -20.39 54.68 16.02 -19.45 2 0 27.01 -999 ? C7 PG4 C 109 >ALA.D 44 50.19 17.08 -18.01 49.70 18.47 -17.53 49.95 17.78 -17.77 2 0 21.09 -999 ? C6 PG4 C 109 >ASP.D 45 51.35 17.87 -22.64 50.84 19.89 -22.35 51.09 18.88 -22.49 2 0 24.94 -999 ? C6 PG4 C 109 >MET?D 46 50.96 13.12 -21.78 53.92 11.41 -19.32 52.44 12.27 -20.55 2 0 26.55 -999 ? C7 PG4 C 109 >GLU~D 47 47.79 11.51 -25.66 46.00 12.60 -25.51 46.90 12.05 -25.59 2 0 25.44 -999 ? C6 PG4 C 109 >PRO~D 48 44.23 9.72 -21.48 46.42 9.26 -21.17 45.32 9.49 -21.32 3 0 22.82 -999 ? C7 PG4 C 109 >GLN~D 50 53.40 8.61 -22.55 54.10 10.41 -23.37 53.75 9.51 -22.96 2 0 29.44 -999 ? C7 PG4 C 109 >LEU~D 51 49.75 9.69 -18.09 49.63 11.11 -16.49 49.69 10.40 -17.29 3 0 22.50 -999 ? C7 PG4 C 109 >LEU~D 52 48.50 4.79 -16.92 47.51 3.72 -15.27 48.00 4.25 -16.09 3 0 23.68 -999 ? C7 PG4 C 109 >GLU~D 53 54.08 2.52 -20.52 54.27 2.28 -22.63 54.17 2.40 -21.58 2 0 32.30 -999 ? C7 PG4 C 109 >GLU~D 54 55.94 7.59 -19.16 57.87 6.73 -19.44 56.91 7.16 -19.30 2 0 31.22 -999 ? C7 PG4 C 109 >LEU~D 55 52.51 6.35 -13.27 51.88 8.35 -12.78 52.19 7.35 -13.03 3 0 23.64 -999 ? C7 PG4 C 109 >GLN~D 56 51.17 1.60 -13.83 49.63 0.37 -14.58 50.40 0.99 -14.20 2 0 26.24 -999 ? O5 PG4 C 109 >HIS~D 58 59.71 4.99 -13.24 61.05 4.93 -14.85 60.38 4.96 -14.05 3 0 31.82 -999 ? C7 PG4 C 109 >ILE~D 59 54.40 3.28 -8.86 53.15 3.52 -9.59 53.77 3.40 -9.22 3 0 25.84 -999 ? O5 PG4 C 109 >ASP.D 60 56.42 -1.79 -8.38 58.08 -1.92 -9.69 57.25 -1.86 -9.04 2 0 32.32 -999 ? O5 PG4 C 109 >VAL.D 62 59.28 3.76 -4.47 58.21 5.58 -5.15 58.75 4.67 -4.81 3 0 28.92 -999 ? C7 PG4 C 109 >SER.D 63 58.23 2.24 -1.11 59.31 0.09 -1.60 58.77 1.17 -1.36 2 0 31.61 -999 ? O5 PG4 C 109 >PRO.D 64 55.16 5.31 -0.64 57.11 4.82 0.29 56.13 5.07 -0.17 3 0 26.57 -999 ? O5 PG4 C 109 >ALA.D 65 56.44 5.16 4.54 57.41 5.61 5.60 56.92 5.39 5.07 2 0 28.72 -999 ? O5 PG4 C 109 >ASP~D 66 53.78 9.10 3.63 52.08 10.39 3.57 52.93 9.74 3.60 2 0 21.68 -999 ? C8 PG4 C 109 >GLU~D 67 49.85 4.64 6.41 48.50 4.20 8.02 49.18 4.42 7.22 2 0 23.20 -999 ? O5 PG4 C 109 >GLN~D 68 47.19 10.20 3.26 47.60 9.38 5.19 47.39 9.79 4.23 2 0 18.81 -999 ? O5 PG4 C 109 >GLU~D 69 53.18 10.11 -0.05 55.16 10.77 0.28 54.17 10.44 0.11 2 0 23.55 -999 ? C7 PG4 C 109 >LYS~D 70 51.36 4.38 -0.31 52.65 0.09 3.62 52.01 2.24 1.66 2 0 26.98 -999 ? O5 PG4 C 109 >TYR~D 71 45.31 4.25 -0.75 43.17 2.60 -1.42 44.24 3.42 -1.08 3 0 17.80 -999 ? O5 PG4 C 109 >LEU~D 72 49.63 8.09 -4.38 49.37 10.18 -4.47 49.50 9.14 -4.43 3 0 18.67 -999 ? C7 PG4 C 109 >ILE~D 73 52.17 3.64 -4.77 53.60 3.43 -4.80 52.89 3.53 -4.78 3 0 24.35 -999 ? O5 PG4 C 109 >HIS~D 74 46.27 0.29 -3.70 44.86 -1.24 -3.96 45.57 -0.48 -3.83 3 0 21.52 -999 ? O5 PG4 C 109 >LEU~D 75 45.28 5.27 -6.61 43.65 6.06 -5.38 44.47 5.66 -6.00 3 0 16.50 -999 ? O5 PG4 C 109 >LEU~D 76 49.48 4.96 -9.79 49.45 7.15 -9.95 49.46 6.06 -9.87 3 0 21.14 -999 ? O5 PG4 C 109 >GLY~D 77 48.75 0.30 -10.08 48.01 0.60 -10.02 48.38 0.45 -10.05 1 0 24.06 -999 ? O5 PG4 C 109 >ASN.D 78 44.44 -0.90 -9.28 45.67 -2.26 -8.14 45.06 -1.58 -8.71 2 0 23.53 -999 ? O5 PG4 C 109 >TYR.D 79 42.59 3.91 -13.80 40.80 5.71 -15.01 41.69 4.81 -14.40 3 0 18.70 -999 ? O5 PG4 C 109 >PRO.D 81 44.40 4.72 -18.88 42.29 4.14 -18.31 43.35 4.43 -18.59 3 0 22.45 -999 ? O5 PG4 C 109 >ASP.D 82 38.10 6.27 -20.90 37.54 8.05 -19.97 37.82 7.16 -20.43 2 0 19.44 -999 ? C7 PG4 C 109 >ASP.D 83 39.40 8.83 -25.01 37.46 9.49 -24.51 38.43 9.16 -24.76 2 0 22.45 -999 ? C5 PG4 C 109 >THR.D 84 39.69 11.72 -21.53 37.94 12.25 -20.37 38.81 11.98 -20.95 2 0 17.88 -999 ? C5 PG4 C 109 >HIS.D 85 44.96 14.44 -22.28 46.82 15.41 -22.13 45.89 14.92 -22.21 3 0 22.16 -999 ? C6 PG4 C 109 >ASP~D 86 39.16 17.76 -21.48 38.49 17.23 -19.54 38.83 17.50 -20.51 2 0 15.57 -999 ? C5 PG4 C 109 >GLU~D 87 41.66 22.87 -21.78 41.25 24.94 -21.88 41.46 23.91 -21.83 2 0 18.95 -999 ? C5 PG4 C 109 >GLN~D 88 38.33 21.11 -16.37 36.22 21.19 -16.44 37.28 21.15 -16.41 2 0 11.34 -999 ? C5 PG4 C 109 >THR~D 89 42.65 16.76 -16.70 42.28 15.43 -18.35 42.47 16.09 -17.52 2 0 16.96 -999 ? C6 PG4 C 109 >VAL~D 90 45.64 19.06 -17.58 46.47 19.92 -19.41 46.06 19.49 -18.49 3 0 18.84 -999 ? C6 PG4 C 109 >GLU~D 91 43.39 23.33 -13.55 45.04 24.65 -13.25 44.22 23.99 -13.40 2 0 15.34 -999 ? C6 PG4 C 109 >LEU~D 92 43.24 17.45 -12.41 41.24 17.44 -11.45 42.24 17.45 -11.93 3 0 11.90 -999 ? C7 PG4 C 109 >PHE~D 93 49.88 16.52 -14.38 52.41 15.44 -14.14 51.14 15.98 -14.26 3 0 20.65 -999 ? C7 PG4 C 109 >HIS~D 94 49.46 22.06 -14.70 50.48 21.94 -16.54 49.97 22.00 -15.62 3 0 20.25 -999 ? C6 PG4 C 109 >MET?D 95 47.10 21.06 -9.22 43.01 21.78 -9.88 45.05 21.42 -9.55 2 0 11.44 -999 ? C6 PG4 C 109 >GLY~D 96 48.66 17.78 -8.06 49.06 18.44 -8.37 48.86 18.11 -8.22 1 0 15.84 -999 ? C7 PG4 C 109 >GLU~D 97 52.61 19.98 -11.14 53.52 19.97 -13.04 53.06 19.98 -12.09 2 0 22.12 -999 ? C7 PG4 C 109 >THR~D 98 51.96 22.20 -7.20 51.24 23.40 -8.82 51.60 22.80 -8.01 2 0 19.15 -999 ? C7 PG4 C 109 >GLU~D 99 48.35 19.38 -2.89 46.53 20.32 -3.16 47.44 19.85 -3.03 2 0 13.35 -999 ? C7 PG4 C 109 >GLU.D 100 50.74 25.56 -2.83 50.75 27.63 -3.09 50.74 26.59 -2.96 2 0 19.67 -999 ? C6 PG4 C 109 >HIS.D 101 46.48 24.14 1.10 46.69 26.22 0.94 46.58 25.18 1.02 3 0 14.26 -999 ? O4 PEG A 109 >ILE.D 102 49.78 17.63 0.27 50.82 16.61 0.44 50.30 17.12 0.35 3 0 17.59 -999 ? C7 PG4 C 109 >TRP.D 103 48.93 14.08 2.46 47.89 12.14 -0.79 48.41 13.11 0.83 3 0 16.74 -999 ? C7 PG4 C 109 >GLN.D 104 45.19 20.27 4.46 45.75 22.31 4.86 45.47 21.29 4.66 2 0 13.02 -999 ? O4 PEG A 109 >VAL.D 105 40.00 18.47 1.66 38.43 16.92 1.74 39.21 17.69 1.70 3 0 7.92 -999 ? C8 PG4 C 109 >ILE.D 107 42.45 24.56 0.98 42.94 23.66 -0.01 42.70 24.11 0.48 3 0 11.23 -999 ? O4 PEG A 109