REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 25-MAY-07 2Q22 COMPND UNCHARACTERIZED PROTEIN; COMPND 3 CHAIN: A, B, C; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ANABAENA VARIABILIS ATCC 29413; SOURCE 3 ORGANISM_TAXID: 240292; SOURCE 4 STRAIN: PCC 7937; SOURCE 5 GENE: YP_323524.1, AVA_3019; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 68 8 HET MSE A 128 8 HET MSE B 68 8 HET MSE B 128 8 HET MSE C 68 8 HET MSE C 128 8 HET ACT B 139 4 HET ACT C 139 4 HET ACT A 139 4 HET ACT A 140 4 HET CL A 141 1 HET CL B 140 1 HET CL B 141 1 HET PG4 B 142 13 HET PG4 A 142 13 HET EDO C 140 4 HET EDO C 141 4 SITE 1 AC1 7 VAL B 86 GLU B 87 SER B 105 TYR B 106 SITE 1 AC2 6 GLU C 87 SER C 105 TYR C 106 GLY C 108 SITE 1 AC3 8 VAL A 86 GLU A 87 SER A 105 TYR A 106 SITE 1 AC4 6 THR A 60 ALA A 61 ASP A 62 TYR A 91 SITE 1 AC5 3 CYS A 23 MSE A 128 GLY A 130 SITE 1 AC6 2 CYS B 23 GLY B 130 SITE 1 AC7 1 HOH B 160 SITE 1 AC8 8 TYR A 120 TYR A 121 ILE B 17 LYS B 20 SITE 1 AC9 3 LYS A 20 TYR C 120 TYR C 121 SITE 1 BC1 3 GLU C 87 GLY C 88 HIS C 110 SITE 1 BC2 8 THR C 60 ALA C 61 ASP C 62 VAL C 86 >LEU.A 9 -6.54 24.35 3.68 -7.68 26.01 2.84 -7.11 25.18 3.26 3 0 9.25 -999 ? C5 PG4 A 142 >THR~A 10 -3.81 22.42 0.42 -4.77 21.36 -1.16 -4.29 21.89 -0.37 2 0 12.25 -999 ? O4 PG4 A 142 >THR~A 11 -1.34 25.09 -0.69 0.81 25.31 -0.69 -0.27 25.20 -0.69 2 0 14.98 -999 ? O4 PG4 A 142 >ALA~A 12 -3.08 25.40 -4.06 -3.24 24.29 -5.10 -3.16 24.84 -4.58 2 0 11.74 -999 ? O4 PG4 A 142 >ASP~A 13 -7.05 24.91 -1.30 -7.93 23.21 -2.19 -7.49 24.06 -1.75 2 0 8.68 -999 ? O4 PG4 A 142 >ALA~A 14 -4.96 28.55 -0.04 -3.75 28.32 0.84 -4.36 28.44 0.40 2 0 9.78 -999 ? C5 PG4 A 142 >LYS~A 15 -3.53 30.44 -3.03 2.12 29.06 -5.24 -0.70 29.75 -4.13 2 0 13.64 -999 ? CL CL A 141 >LYS~A 16 -6.79 30.20 -4.87 -11.32 27.78 -7.03 -9.05 28.99 -5.95 2 0 4.07 -999 ? C8 PG4 A 142 >ILE~A 17 -8.69 31.18 -0.49 -9.36 30.58 0.59 -9.03 30.88 0.05 3 0 4.04 -999 ? C5 PG4 A 142 >LEU~A 18 -4.71 34.52 -0.91 -4.38 34.37 1.25 -4.55 34.45 0.17 3 0 8.82 -999 ? C4 PG4 A 142 >ASN~A 19 -5.47 34.18 -6.27 -3.38 33.66 -6.11 -4.43 33.92 -6.19 2 0 8.40 -999 ? CL CL A 141 >LYS~A 20 -9.64 36.15 -5.16 -14.58 33.43 -3.36 -12.11 34.79 -4.26 2 0 -2.81 -999 ? O1 PG4 A 142s >PHE.A 21 -8.98 38.97 -1.25 -10.83 37.74 0.41 -9.91 38.35 -0.42 3 0 5.40 -999 ? O2 PG4 A 142 >ASN.A 22 -5.54 39.12 -7.49 -3.92 39.63 -8.80 -4.73 39.37 -8.14 2 0 4.68 -999 ? CL CL A 141 >CYH.A 23 -5.66 43.81 -7.30 -4.20 43.21 -9.56 -4.93 43.51 -8.43 2 0 -5.05 -999 ? CL CL A 141s >LEU.A 24 -9.49 43.87 -4.21 -11.30 42.86 -4.79 -10.39 43.37 -4.50 3 0 8.13 -999 ? CL CL A 141 >ASP.A 25 -8.51 49.58 -4.69 -7.35 49.81 -6.41 -7.93 49.69 -5.55 2 0 6.66 -999 ? OXT ACT A 139 >ILE.A 26 -12.02 49.06 -1.38 -12.74 50.28 -1.00 -12.38 49.67 -1.19 3 0 9.73 -999 ? OXT ACT A 139 >ALA.A 27 -11.26 44.90 0.82 -10.52 44.54 2.10 -10.89 44.72 1.46 2 0 10.44 -999 ? O2 PG4 A 142 >PRO.A 28 -13.90 41.50 0.15 -14.06 43.59 0.81 -13.98 42.54 0.48 3 0 7.21 -999 ? C2 PG4 A 142 >ILE.A 29 -18.15 43.76 4.26 -18.54 43.48 4.91 -18.35 43.62 4.59 3 0 10.20 -999 ? C2 PG4 A 142 >LEU.A 30 -15.49 38.41 4.39 -13.98 38.17 2.91 -14.74 38.29 3.65 3 0 5.15 -999 ? C3 PG4 A 142 >LYS~A 31 -19.32 36.76 5.88 -23.26 35.95 1.25 -21.29 36.36 3.56 2 0 8.03 -999 ? C2 PG4 A 142 >PRO~A 32 -20.21 35.69 10.01 -18.57 35.31 8.56 -19.39 35.50 9.28 3 0 10.43 -999 ? C3 PG4 A 142 >SER~A 33 -17.39 31.64 7.36 -18.99 31.05 5.73 -18.19 31.34 6.54 2 0 7.85 -999 ? O3 PG4 A 142 >GLU~A 34 -17.39 34.05 2.60 -18.36 35.64 1.56 -17.87 34.84 2.08 2 0 3.97 -999 ? C2 PG4 A 142 >LYS~A 35 -13.45 35.10 6.93 -14.45 39.53 11.08 -13.95 37.32 9.00 2 0 11.98 -999 ? C3 PG4 A 142 >GLU~A 36 -12.87 29.42 9.52 -11.52 29.66 11.15 -12.19 29.54 10.34 2 0 11.76 -999 ? C4 PG4 A 142 >SER~A 37 -11.55 30.40 5.05 -13.38 29.33 4.03 -12.47 29.86 4.54 2 0 5.05 -999 ? O3 PG4 A 142 >VAL~A 38 -9.43 33.41 4.30 -9.69 35.24 3.17 -9.56 34.33 3.74 3 0 5.28 -999 ? C4 PG4 A 142 >ARG~A 39 -9.34 34.41 10.95 -12.33 34.37 11.59 -10.84 34.39 11.27 2 0 11.53 -999 ? C4 PG4 A 142 >ALA~A 41 -5.52 30.29 3.75 -6.35 30.92 2.62 -5.94 30.61 3.19 2 0 7.42 -999 ? C5 PG4 A 142 >LEU~A 42 -3.93 34.56 5.49 -2.88 36.46 5.38 -3.40 35.51 5.44 3 0 11.43 -999 ? C4 PG4 A 142 >ILE~A 43 -2.78 30.81 9.11 -3.21 30.70 10.42 -2.99 30.76 9.76 3 0 14.34 -999 ? C4 PG4 A 142 >LEU~A 44 -1.92 27.45 4.90 -1.55 25.94 3.31 -1.73 26.70 4.10 3 0 13.01 -999 ? C5 PG4 A 142 >ILE~A 45 -0.17 31.46 2.09 0.30 30.98 0.74 0.07 31.22 1.42 3 0 12.73 -999 ? CL CL A 141 >THR~A 46 2.59 32.57 5.50 1.31 33.68 6.79 1.95 33.12 6.14 2 0 14.87 -999 ? CL CL A 141 >LYS~A 47 4.15 29.38 6.95 0.12 26.77 10.99 2.13 28.07 8.97 2 0 18.08 -999 ? C5 PG4 A 142 >LEU~A 48 4.55 28.26 2.33 3.58 26.30 2.42 4.06 27.28 2.38 3 0 17.63 -999 ? CL CL A 141 >SER.A 49 7.42 32.00 3.53 5.70 33.62 4.04 6.56 32.81 3.78 2 0 14.71 -999 ? CL CL A 141 >ASP.A 50 11.71 33.66 5.09 12.68 31.93 4.37 12.20 32.80 4.73 2 0 20.38 -999 ? CL CL A 141 >TYR^A 51 10.36 38.26 5.81 11.48 39.56 3.61 10.92 38.91 4.71 3 0 16.77 -999 ? CL CL A 141 >GLN^A 52 4.16 37.09 5.91 4.82 35.70 7.39 4.49 36.39 6.65 2 0 15.64 -999 ? CL CL A 141 >ILE^A 53 6.35 43.55 4.34 7.44 44.37 3.89 6.89 43.96 4.11 3 0 13.19 -999 ? CL CL A 141 >LEU^A 54 1.39 44.20 7.42 0.67 42.39 8.32 1.03 43.29 7.87 3 0 13.39 -999 ? CL CL A 141 >GLY^A 55 0.71 47.46 4.43 0.16 46.85 4.76 0.44 47.15 4.60 1 0 10.36 -999 ? O ACT A 139 >ILE^A 56 -2.60 48.39 7.69 -2.93 47.67 8.89 -2.76 48.03 8.29 3 0 12.41 -999 ? O ACT A 139 >CYH^A 57 -4.80 51.41 4.83 -3.45 51.64 2.37 -4.13 51.52 3.60 2 0 5.51 -999 ? O ACT A 139 >ALA^A 58 -7.65 52.47 7.15 -7.34 51.97 8.48 -7.49 52.22 7.81 2 0 8.62 -999 ? O ACT A 140 >ASP.A 59 -11.63 55.20 7.79 -12.68 54.74 6.05 -12.16 54.97 6.92 2 0 10.45 -999 ? O ACT A 140 >THR~A 60 -8.81 56.04 11.16 -10.72 55.57 12.06 -9.76 55.80 11.61 2 0 -4.25 -999 ? O ACT A 140s >ALA~A 61 -5.79 55.28 13.25 -5.05 56.25 14.14 -5.42 55.77 13.70 2 0 -3.67 -999 ? C ACT A 140s >ASP~A 62 -9.14 53.57 16.41 -8.61 54.95 17.94 -8.87 54.26 17.17 2 0 -3.38 -999 ? O ACT A 140s >GLU~A 63 -11.40 51.79 11.95 -12.40 52.61 10.19 -11.90 52.20 11.07 2 0 7.87 -999 ? O ACT A 140 >GLY~A 64 -5.68 50.60 11.44 -5.90 50.48 12.19 -5.79 50.54 11.82 1 0 8.05 -999 ? O ACT A 140 >LEU~A 65 -3.96 50.82 15.94 -2.39 52.38 16.30 -3.17 51.60 16.12 3 0 7.40 -999 ? CH3 ACT A 140 >LEU~A 66 -8.21 47.33 15.56 -9.57 45.91 16.65 -8.89 46.62 16.11 3 0 10.51 -999 ? O ACT A 140 >ALA~A 67 -5.90 45.50 12.19 -6.05 46.10 10.79 -5.97 45.80 11.49 2 0 12.13 -999 ? O ACT A 140 >MET?A 68 -2.17 45.70 12.92 1.02 48.25 14.23 -0.57 46.98 13.58 2 0 12.83 -999 ? CH3 ACT A 140 >LYS~A 69 -2.48 44.21 16.37 -5.74 47.67 20.09 -4.11 45.94 18.23 2 0 10.70 -999 ? CH3 ACT A 140 >THR~A 70 -4.79 41.37 15.30 -6.78 42.17 15.13 -5.78 41.77 15.21 2 0 15.01 -999 ? O ACT A 140 >TYR~A 71 -3.80 41.21 9.78 -5.71 41.25 7.73 -4.76 41.23 8.76 3 0 13.98 -999 ? CL CL A 141 >SER~A 72 0.42 40.55 13.73 0.47 42.26 15.43 0.45 41.40 14.58 2 0 17.31 -999 ? O ACT A 140 >HIS~A 73 -2.08 37.56 18.58 -2.41 35.99 19.94 -2.24 36.78 19.26 3 0 21.61 -999 ? O ACT A 140 >ALA~A 74 -2.32 35.67 14.22 -3.50 35.87 13.30 -2.91 35.77 13.76 2 0 16.60 -999 ? C4 PG4 A 142 >LEU~A 75 1.36 36.77 11.23 -0.02 37.22 9.63 0.67 37.00 10.43 3 0 16.49 -999 ? CL CL A 141 >GLY.A 76 3.02 35.24 15.35 3.00 35.91 14.95 3.01 35.58 15.15 1 0 22.10 -999 ? CL CL A 141 >TYR.A 77 5.38 39.08 12.89 6.76 38.23 10.57 6.07 38.65 11.73 3 0 19.05 -999 ? CL CL A 141 >VAL.A 79 4.19 44.59 17.87 2.31 44.29 16.75 3.25 44.44 17.31 3 0 16.89 -999 ? CH3 ACT A 140 >PRO.A 80 5.15 48.88 17.48 4.61 47.41 19.13 4.88 48.14 18.31 3 0 15.39 -999 ? CH3 ACT A 140 >ASP.A 82 2.17 52.89 21.94 0.47 52.34 23.07 1.32 52.61 22.50 2 0 11.04 -999 ? CH3 ACT A 140 >LEU.A 83 2.14 53.43 16.10 3.43 52.16 14.86 2.78 52.80 15.48 3 0 11.12 -999 ? CH3 ACT A 140 >PRO.A 84 4.14 58.05 17.19 2.11 57.08 17.52 3.12 57.56 17.36 3 0 10.11 -999 ? CH3 ACT A 140 >VAL.A 85 -1.46 58.56 15.67 -3.00 58.28 17.20 -2.23 58.42 16.43 3 0 4.83 -999 ? CH3 ACT A 140 >VAL.A 86 -2.54 61.15 13.09 -1.32 60.64 11.34 -1.93 60.90 12.21 3 0 -6.73 -999 ? OXT ACT A 140s >GLU.A 87 -6.70 64.26 13.84 -7.80 66.10 14.16 -7.25 65.18 14.00 2 0 -6.93 -999 ? OXT ACT A 140s >GLY.A 88 -7.82 61.10 9.16 -7.39 60.58 9.65 -7.60 60.84 9.40 1 0 6.36 -999 ? OXT ACT A 140 >PRO.A 89 -8.44 58.97 5.37 -7.22 58.68 7.28 -7.83 58.82 6.33 3 0 8.92 -999 ? OXT ACT A 140 >VAL^A 90 -3.78 56.12 7.90 -4.14 55.60 9.99 -3.96 55.86 8.94 3 0 7.90 -999 ? O ACT A 140 >TYR^A 91 0.50 53.22 4.73 2.11 51.22 3.73 1.30 52.22 4.23 3 0 -8.03 -999 ? O ACT A 139s >ILE^A 92 -0.18 50.78 9.82 -0.69 50.57 11.08 -0.43 50.67 10.45 3 0 11.37 -999 ? O ACT A 140 >LYS^A 93 3.67 49.37 7.73 5.94 48.81 2.98 4.80 49.09 5.36 2 0 11.69 -999 ? O ACT A 139 >LEU^A 94 3.88 45.59 10.51 4.05 44.09 12.16 3.96 44.84 11.33 3 0 17.78 -999 ? CL CL A 141 >ASN^A 95 9.19 45.75 7.76 10.53 44.74 6.44 9.86 45.24 7.10 2 0 17.50 -999 ? CL CL A 141 >GLY.A 96 8.58 41.34 9.59 9.11 41.71 9.12 8.85 41.52 9.35 1 0 18.28 -999 ? CL CL A 141 >LYS.A 97 12.14 41.01 8.19 12.52 43.66 3.40 12.33 42.33 5.79 2 0 17.22 -999 ? CL CL A 141 >ASN.A 98 14.36 45.07 8.83 12.99 46.22 7.72 13.68 45.65 8.28 2 0 20.43 -999 ? CL CL A 141 >GLY.A 99 11.11 45.17 12.38 11.21 45.57 11.70 11.16 45.37 12.04 1 0 22.26 -999 ? CL CL A 141 >LEU.A 100 10.64 48.99 9.28 10.79 51.01 8.54 10.72 50.00 8.91 3 0 18.11 -999 ? O ACT A 139 >CYH^A 101 6.93 49.75 11.94 4.86 49.15 13.48 5.90 49.45 12.71 2 0 15.14 -999 ? CH3 ACT A 140 >TYR^A 102 6.40 53.61 9.02 6.49 53.06 6.26 6.44 53.34 7.64 3 0 -13.60 -999 ? O ACT A 139s >LEU^A 103 1.11 55.08 12.26 -0.91 55.91 12.56 0.10 55.49 12.41 3 0 8.81 -999 ? CH3 ACT A 140 >ASP^A 104 2.26 57.49 7.12 4.30 57.24 7.17 3.28 57.37 7.15 2 0 12.12 -999 ? O ACT A 139 >SER^A 105 -1.08 59.98 7.21 -2.28 61.98 6.72 -1.68 60.98 6.97 2 0 -10.47 -999 ? OXT ACT A 140s >TYR.A 106 -3.42 56.19 3.13 -4.04 54.71 0.79 -3.73 55.45 1.96 3 0 -4.43 -999 ? O ACT A 139s >ALA.A 107 -3.93 60.40 1.16 -3.09 61.57 0.55 -3.51 60.99 0.85 2 0 7.59 -999 ? O ACT A 139 >GLY.A 108 -4.76 57.33 -1.04 -5.23 57.51 -0.39 -4.99 57.42 -0.72 1 0 -3.28 -999 ? OXT ACT A 139s >HIS.A 109 -8.77 57.48 -2.79 -8.58 59.56 -2.89 -8.68 58.52 -2.84 3 0 -5.41 -999 ? OXT ACT A 139s >HIS.A 110 -5.26 51.32 -2.26 -4.16 51.41 -4.05 -4.71 51.37 -3.15 3 0 -3.69 -999 ? OXT ACT A 139s >ARG.A 111 -9.64 52.74 3.70 -9.14 55.70 2.93 -9.39 54.22 3.31 2 0 7.83 -999 ? OXT ACT A 139 >GLY^A 112 -7.56 46.85 3.93 -6.95 47.44 3.87 -7.26 47.15 3.90 1 0 10.97 -999 ? O ACT A 139 >VAL^A 113 -4.32 44.96 4.32 -4.01 44.19 6.37 -4.17 44.58 5.35 3 0 10.83 -999 ? CL CL A 141 >LEU^A 114 -0.96 44.81 0.79 -1.59 45.51 -1.13 -1.28 45.16 -0.17 3 0 5.93 -999 ? CL CL A 141 >VAL^A 115 0.40 40.97 2.98 -0.31 39.59 4.55 0.05 40.28 3.77 3 0 9.26 -999 ? CL CL A 141 >SER^A 116 3.70 40.55 1.12 4.15 42.69 0.09 3.92 41.62 0.60 2 0 8.34 -999 ? CL CL A 141 >CYH^A 117 5.07 37.09 1.73 2.71 35.97 2.45 3.89 36.53 2.09 2 0 10.83 -999 ? CL CL A 141 >GLN^A 118 8.79 39.38 1.33 8.57 40.42 -0.51 8.68 39.90 0.41 2 0 11.96 -999 ? CL CL A 141 >SER.A 119 11.23 33.92 0.93 9.27 32.55 0.99 10.25 33.23 0.96 2 0 16.13 -999 ? CL CL A 141 >TYR.A 120 15.94 35.05 2.39 15.79 37.48 3.75 15.86 36.27 3.07 3 0 -20.76 -999 ? CL CL A 141s >TYR.A 121 16.31 29.26 0.34 18.85 29.40 1.41 17.58 29.33 0.88 3 0 -24.35 -999 ? CL CL A 141s >GLY.A 123 10.21 27.06 -3.71 10.24 27.88 -3.50 10.22 27.47 -3.61 1 0 19.54 -999 ? CL CL A 141 >GLY.A 124 9.25 29.57 -1.03 9.14 29.65 -1.86 9.19 29.61 -1.44 1 0 17.44 -999 ? CL CL A 141 >ILE.A 125 5.10 32.06 -0.54 3.73 31.88 -1.26 4.41 31.97 -0.90 3 0 12.75 -999 ? CL CL A 141 >ASN.A 126 8.44 35.40 -3.89 10.18 35.21 -2.70 9.31 35.31 -3.29 2 0 14.45 -999 ? CL CL A 141 >GLU^A 127 2.90 34.77 -4.78 2.12 35.30 -6.66 2.51 35.03 -5.72 2 0 8.20 -999 ? CL CL A 141 >MET?A 128 1.64 39.79 -2.32 2.10 43.99 -2.11 1.87 41.89 -2.22 2 0 -5.74 -999 ? CL CL A 141s >TYR^A 129 -1.60 36.85 -1.08 -0.19 34.61 -1.92 -0.90 35.73 -1.50 3 0 7.28 -999 ? CL CL A 141 >GLY^A 130 -4.89 41.74 -0.85 -4.61 41.77 -1.61 -4.75 41.76 -1.23 1 0 -4.84 -999 ? CL CL A 141s >HIS^A 131 -5.82 46.49 -0.22 -4.38 47.88 -0.81 -5.10 47.18 -0.51 3 0 7.42 -999 ? CL CL A 141 >LEU^A 132 -6.85 40.71 3.28 -5.83 39.05 2.38 -6.34 39.88 2.83 3 0 9.00 -999 ? CL CL A 141 >PRO.A 133 -11.49 40.98 4.42 -9.90 42.51 4.81 -10.70 41.75 4.62 3 0 9.25 -999 ? C3 PG4 A 142 >LEU.A 134 -9.54 46.58 8.31 -8.62 48.40 7.58 -9.08 47.49 7.95 3 0 12.12 -999 ? O ACT A 140 >ASP.A 135 -12.78 43.39 10.70 -14.12 42.52 9.22 -13.45 42.96 9.96 2 0 12.08 -999 ? C3 PG4 A 142 >LEU.A 136 -9.04 39.38 8.13 -8.70 37.62 6.90 -8.87 38.50 7.51 3 0 9.98 -999 ? C3 PG4 A 142 >PHE.A 137 -6.61 37.64 11.75 -5.17 36.03 10.04 -5.89 36.83 10.90 3 0 13.51 -999 ? C4 PG4 A 142 >VAL.A 138 -11.48 40.35 14.60 -11.70 42.52 14.97 -11.59 41.43 14.79 3 0 15.98 -999 ? O ACT A 140 >ASN.B 8 -19.89 54.67 6.40 -20.05 54.35 4.28 -19.97 54.51 5.34 2 0 16.24 -999 ? O ACT A 140 >LEU.B 9 -24.03 52.89 9.35 -26.07 52.94 10.11 -25.05 52.92 9.73 3 0 9.43 -999 ? C3 PG4 B 142 >THR~B 10 -20.91 51.38 12.52 -20.63 52.82 14.06 -20.77 52.10 13.29 2 0 12.38 -999 ? C3 PG4 B 142 >THR~B 11 -22.01 47.86 13.55 -21.15 45.90 13.39 -21.58 46.88 13.47 2 0 14.82 -999 ? C3 PG4 B 142 >ALA~B 12 -23.08 49.17 16.98 -22.17 49.90 17.96 -22.62 49.53 17.47 2 0 11.64 -999 ? O3 PG4 B 142 >ASP~B 13 -24.74 52.92 14.33 -24.14 54.73 15.30 -24.44 53.83 14.81 2 0 8.48 -999 ? C4 PG4 B 142 >ALA~B 14 -26.82 49.29 13.00 -26.06 48.38 12.05 -26.44 48.84 12.53 2 0 9.79 -999 ? C3 PG4 B 142 >LYS~B 15 -27.71 47.06 15.95 -22.68 43.71 17.22 -25.19 45.38 16.58 2 0 14.97 -999 ? CL CL B 140 >LYS~B 16 -29.09 50.01 17.90 -28.96 54.88 21.75 -29.03 52.44 19.82 2 0 5.16 -999 ? C5 PG4 B 142 >ILE~B 17 -30.93 51.19 13.57 -30.77 52.02 12.48 -30.85 51.61 13.03 3 0 -4.23 -999 ? C3 PG4 B 142s >LEU~B 18 -31.72 46.14 13.93 -31.53 45.93 11.74 -31.63 46.03 12.84 3 0 9.03 -999 ? C2 PG4 B 142 >ASN~B 19 -31.83 46.76 19.25 -30.45 45.13 19.08 -31.14 45.95 19.17 2 0 8.46 -999 ? CL CL B 140 >LYS~B 20 -35.63 49.45 18.32 -35.72 55.05 16.66 -35.68 52.25 17.49 2 0 -2.98 -999 ? O4 PG4 B 142s >PHE.B 21 -37.81 47.58 14.44 -37.79 49.81 12.79 -37.80 48.70 13.62 3 0 5.26 -999 ? O1 PG4 B 142 >ASN.B 22 -36.08 44.16 20.41 -35.99 42.40 21.63 -36.04 43.28 21.02 2 0 4.58 -999 ? CL CL B 140 >CYH.B 23 -40.38 42.16 20.28 -39.12 40.88 22.30 -39.75 41.52 21.29 2 0 -4.94 -999 ? CL CL B 140s >LEU.B 24 -42.20 45.52 17.23 -42.03 47.61 17.92 -42.11 46.56 17.57 3 0 7.97 -999 ? CL CL B 140 >ASP.B 25 -46.76 41.93 17.76 -46.46 40.65 19.39 -46.61 41.29 18.58 2 0 6.52 -999 ? O ACT B 139 >ILE.B 26 -48.07 45.31 14.55 -49.45 45.48 14.25 -48.76 45.39 14.40 3 0 9.68 -999 ? O ACT B 139 >ALA.B 27 -44.16 46.71 12.37 -43.44 46.31 11.09 -43.80 46.51 11.73 2 0 10.43 -999 ? O1 PG4 B 142 >PRO.B 28 -42.40 50.48 13.49 -44.33 49.80 12.52 -43.36 50.14 13.01 3 0 7.52 -999 ? O1 PG4 B 142 >ILE.B 29 -46.59 53.49 9.18 -46.95 53.45 8.42 -46.77 53.47 8.80 3 0 11.21 -999 ? O1 PG4 B 142 >LEU.B 30 -40.62 53.76 8.90 -39.66 52.53 10.44 -40.14 53.15 9.67 3 0 5.55 -999 ? O1 PG4 B 142 >LYS~B 31 -41.17 57.91 7.48 -40.76 60.95 12.06 -40.97 59.43 9.77 2 0 7.73 -999 ? C1 PG4 B 142 >PRO~B 32 -40.71 59.29 3.30 -39.55 57.97 4.77 -40.13 58.63 4.03 3 0 10.92 -999 ? C1 PG4 B 142 >SER~B 33 -35.78 58.83 6.00 -36.15 60.63 7.64 -35.96 59.73 6.82 2 0 8.19 -999 ? C1 PG4 B 142 >GLU~B 34 -37.87 57.41 10.67 -39.60 57.08 11.90 -38.73 57.24 11.29 2 0 -4.36 -999 ? C1 PG4 B 142s >LYS~B 35 -36.80 53.61 6.27 -41.39 52.63 2.26 -39.10 53.12 4.27 2 0 12.61 -999 ? C1 PG4 B 142 >GLU~B 36 -31.60 55.95 3.54 -31.25 54.50 1.99 -31.42 55.23 2.76 2 0 11.82 -999 ? C2 PG4 B 142 >SER~B 37 -31.75 54.24 8.19 -32.12 56.34 9.40 -31.94 55.29 8.79 2 0 4.81 -999 ? O2 PG4 B 142 >VAL~B 38 -33.32 50.87 8.85 -35.20 50.28 9.85 -34.26 50.58 9.35 3 0 5.58 -999 ? C2 PG4 B 142 >ARG~B 39 -34.24 50.49 2.21 -35.83 53.07 1.56 -35.04 51.78 1.89 2 0 11.86 -999 ? C2 PG4 B 142 >ARG~B 40 -28.07 54.35 5.16 -26.37 56.02 7.18 -27.22 55.19 6.17 2 0 9.95 -999 ? C3 PG4 B 142 >ALA~B 41 -28.62 49.01 9.26 -29.46 49.43 10.44 -29.04 49.22 9.85 2 0 7.74 -999 ? C3 PG4 B 142 >LEU~B 42 -31.63 45.63 7.40 -32.72 43.70 7.29 -32.18 44.66 7.34 3 0 11.77 -999 ? C2 PG4 B 142 >ILE~B 43 -27.82 46.50 3.77 -27.91 46.88 2.37 -27.87 46.69 3.07 3 0 14.57 -999 ? C2 PG4 B 142 >LEU~B 44 -24.53 47.30 8.00 -22.95 47.61 9.45 -23.74 47.46 8.72 3 0 13.20 -999 ? C3 PG4 B 142 >ILE~B 45 -27.07 43.67 10.83 -26.49 43.52 12.17 -26.78 43.60 11.50 3 0 12.65 -999 ? CL CL B 140 >THR~B 46 -26.72 40.90 7.30 -28.39 41.56 6.14 -27.55 41.23 6.72 2 0 13.77 -999 ? CL CL B 141 >LYS~B 47 -23.16 41.10 5.81 -22.85 46.07 1.96 -23.01 43.58 3.88 2 0 12.98 -999 ? C2 PG4 A 142 >LEU~B 48 -21.98 41.13 10.48 -20.90 43.00 10.57 -21.44 42.06 10.52 3 0 14.62 -999 ? C2 PG4 A 142 >SER.B 49 -23.84 36.86 9.13 -26.20 37.40 8.61 -25.02 37.13 8.87 2 0 12.95 -999 ? CL CL B 141 >ASP.B 50 -23.12 32.36 7.43 -21.08 32.27 8.01 -22.10 32.32 7.72 2 0 10.53 -999 ? C3 PG4 A 142 >TYR^B 51 -27.76 31.29 6.66 -28.35 29.59 8.79 -28.05 30.44 7.73 3 0 11.18 -999 ? CL CL B 141 >GLN^B 52 -29.96 37.26 6.79 -28.34 37.35 5.48 -29.15 37.31 6.13 2 0 12.12 -999 ? CL CL B 141 >ILE^B 53 -34.36 32.07 8.35 -34.50 30.63 8.65 -34.43 31.35 8.50 3 0 5.13 -999 ? CL CL B 141 >LEU^B 54 -37.29 36.28 5.54 -36.06 37.78 4.61 -36.68 37.03 5.08 3 0 7.34 -999 ? CL CL B 141 >GLY^B 55 -40.59 35.18 8.37 -40.32 35.97 8.08 -40.46 35.57 8.22 1 0 4.13 -999 ? CL CL B 141 >ILE^B 56 -43.03 37.62 5.28 -42.60 38.32 4.11 -42.81 37.97 4.70 3 0 9.21 -999 ? CL CL B 141 >CYH^B 57 -46.68 38.10 8.15 -46.29 36.73 10.60 -46.48 37.42 9.38 2 0 5.44 -999 ? OXT ACT B 139 >ALA^B 58 -49.08 40.03 5.89 -48.46 40.08 4.54 -48.77 40.06 5.22 2 0 11.90 -999 ? OXT ACT B 139 >ASP.B 59 -53.34 42.20 5.44 -53.68 42.89 7.35 -53.51 42.55 6.39 2 0 11.98 -999 ? O ACT B 139 >THR~B 60 -52.83 39.39 1.93 -53.45 41.24 0.91 -53.14 40.32 1.42 2 0 16.44 -999 ? OXT ACT B 139 >ALA~B 61 -50.66 37.12 -0.21 -51.15 35.97 -1.06 -50.91 36.55 -0.63 2 0 16.48 -999 ? OXT ACT B 139 >ASP~B 62 -50.88 40.70 -3.44 -51.62 39.45 -5.01 -51.25 40.08 -4.23 2 0 20.96 -999 ? OXT ACT B 139 >GLU~B 63 -50.25 43.77 1.04 -51.29 44.45 2.77 -50.77 44.11 1.91 2 0 16.01 -999 ? OXT ACT B 139 >GLY~B 64 -46.53 39.33 1.61 -46.53 39.59 0.85 -46.53 39.46 1.23 1 0 14.04 -999 ? CL CL B 141 >LEU~B 65 -45.85 37.74 -2.94 -46.37 35.63 -3.28 -46.11 36.68 -3.11 3 0 16.71 -999 ? CL CL B 141 >LEU~B 66 -45.01 43.12 -2.62 -44.57 45.10 -3.39 -44.79 44.11 -3.01 3 0 19.00 -999 ? CL CL B 141 >ALA~B 67 -42.21 42.04 0.87 -42.80 41.77 2.27 -42.50 41.91 1.57 2 0 13.10 -999 ? CL CL B 141 >MET?B 68 -40.54 38.70 0.05 -41.15 34.68 -1.30 -40.84 36.69 -0.62 2 0 12.96 -999 ? CL CL B 141 >THR~B 70 -38.15 43.23 -2.29 -39.92 44.50 -2.06 -39.03 43.86 -2.18 2 0 17.42 -999 ? CL CL B 141 >TYR~B 71 -37.36 42.24 3.20 -38.26 43.87 5.26 -37.81 43.06 4.23 3 0 11.95 -999 ? CL CL B 141 >SER~B 72 -34.82 39.01 -0.84 -36.29 38.18 -2.55 -35.56 38.59 -1.69 2 0 14.74 -999 ? CL CL B 141 >HIS~B 73 -33.47 42.81 -5.64 -32.31 44.01 -6.92 -32.89 43.41 -6.28 3 0 18.37 -999 ? O1 PG4 A 142 >ALA~B 74 -31.93 43.86 -1.27 -32.64 44.73 -0.27 -32.28 44.29 -0.77 2 0 16.84 -999 ? C2 PG4 B 142 >LEU~B 75 -31.09 40.10 1.60 -32.05 40.95 3.33 -31.57 40.53 2.46 3 0 13.14 -999 ? CL CL B 141 >GLY.B 76 -28.90 39.38 -2.53 -29.52 39.08 -2.15 -29.21 39.23 -2.34 1 0 12.99 -999 ? O1 PG4 A 142 >TYR.B 77 -31.17 35.51 -0.12 -29.59 34.67 2.09 -30.38 35.09 0.98 3 0 13.05 -999 ? CL CL B 141 >VAL.B 79 -36.53 33.87 -5.14 -37.19 35.75 -4.28 -36.86 34.81 -4.71 3 0 16.09 -999 ? CL CL B 141 >PRO.B 80 -39.83 30.99 -4.80 -38.80 32.14 -6.40 -39.31 31.56 -5.60 3 0 17.00 -999 ? CL CL B 141 >LEU.B 83 -45.15 31.13 -3.27 -43.49 30.70 -1.96 -44.32 30.92 -2.61 3 0 15.35 -999 ? CL CL B 141 >PRO.B 84 -48.23 27.20 -4.50 -48.37 29.43 -4.67 -48.30 28.32 -4.59 3 0 19.45 -999 ? CL CL B 141 >VAL.B 85 -51.42 31.80 -2.77 -51.91 33.36 -4.23 -51.66 32.58 -3.50 3 0 19.04 -999 ? OXT ACT B 139 >VAL.B 86 -54.17 31.44 -0.18 -53.08 30.56 1.57 -53.62 31.00 0.69 3 0 -15.78 -999 ? OXT ACT B 139s >GLU.B 87 -58.88 33.80 -0.95 -60.97 33.69 -1.19 -59.92 33.74 -1.07 2 0 -20.60 -999 ? OXT ACT B 139s >GLY.B 88 -56.66 36.05 3.82 -56.03 35.91 3.31 -56.35 35.98 3.57 1 0 14.05 -999 ? OXT ACT B 139 >PRO.B 89 -55.20 37.50 7.49 -54.24 36.63 5.67 -54.72 37.07 6.58 3 0 10.87 -999 ? OXT ACT B 139 >VAL^B 90 -50.35 34.89 5.01 -50.09 35.44 2.89 -50.22 35.17 3.95 3 0 11.34 -999 ? OXT ACT B 139 >TYR^B 91 -45.69 32.60 8.25 -43.08 32.05 9.08 -44.38 32.33 8.67 3 0 6.76 -999 ? CL CL B 141 >ILE^B 92 -43.94 34.38 3.02 -44.11 34.85 1.75 -44.03 34.61 2.38 3 0 10.67 -999 ? CL CL B 141 >LYS^B 93 -40.82 31.70 5.12 -39.31 29.65 9.95 -40.07 30.68 7.53 2 0 4.13 -999 ? CL CL B 141 >LEU^B 94 -37.49 33.51 2.32 -36.13 33.48 0.56 -36.81 33.50 1.44 3 0 9.93 -999 ? CL CL B 141 >ASN^B 95 -34.95 28.63 4.74 -33.53 27.80 6.13 -34.24 28.22 5.43 2 0 8.94 -999 ? CL CL B 141 >GLY.B 96 -31.38 31.41 3.04 -31.45 30.75 3.48 -31.42 31.08 3.26 1 0 10.89 -999 ? CL CL B 141 >ASN.B 98 -31.91 24.54 3.64 -33.68 25.20 4.62 -32.79 24.87 4.13 2 0 11.50 -999 ? CL CL B 141 >GLY.B 99 -33.56 27.44 0.16 -33.84 27.10 0.81 -33.70 27.27 0.48 1 0 13.44 -999 ? CL CL B 141 >LEU.B 100 -36.98 25.85 3.29 -38.61 25.03 4.54 -37.80 25.44 3.92 3 0 10.85 -999 ? CL CL B 141 >CYH^B 101 -39.61 28.75 0.75 -40.12 30.79 -1.06 -39.86 29.77 -0.15 2 0 12.74 -999 ? CL CL B 141 >TYR^B 102 -43.22 27.21 3.69 -42.78 27.37 6.43 -43.00 27.29 5.06 3 0 9.93 -999 ? CL CL B 141 >LEU^B 103 -46.97 31.25 0.59 -48.77 32.52 0.32 -47.87 31.89 0.46 3 0 14.55 -999 ? CL CL B 141 >ASP^B 104 -48.63 28.94 5.87 -47.34 27.30 5.89 -47.98 28.12 5.88 2 0 11.90 -999 ? OXT ACT B 139 >SER^B 105 -52.43 30.61 5.66 -54.69 30.59 6.35 -53.56 30.60 6.01 2 0 -11.53 -999 ? OXT ACT B 139s >TYR.B 106 -50.21 34.52 9.84 -49.25 35.77 12.19 -49.73 35.15 11.01 3 0 -4.35 -999 ? OXT ACT B 139s >ALA.B 107 -54.08 32.80 11.83 -54.64 31.53 12.37 -54.36 32.17 12.10 2 0 7.47 -999 ? OXT ACT B 139 >GLY.B 108 -51.79 35.03 13.96 -52.23 35.35 13.34 -52.01 35.19 13.65 1 0 -3.23 -999 ? O ACT B 139s >HIS.B 109 -54.00 38.48 15.75 -55.77 37.34 15.88 -54.88 37.91 15.81 3 0 -5.47 -999 ? O ACT B 139s >HIS.B 110 -46.84 38.28 15.22 -46.41 37.31 17.03 -46.63 37.79 16.13 3 0 -3.67 -999 ? O ACT B 139s >ARG.B 111 -50.20 41.64 9.27 -52.60 39.78 9.98 -51.40 40.71 9.63 2 0 7.92 -999 ? O ACT B 139 >GLY^B 112 -44.06 42.66 9.14 -44.28 41.84 9.20 -44.17 42.25 9.17 1 0 10.91 -999 ? OXT ACT B 139 >VAL^B 113 -40.84 40.81 8.64 -39.97 40.93 6.62 -40.40 40.87 7.63 3 0 8.58 -999 ? CL CL B 141 >LEU^B 114 -38.98 37.78 11.99 -39.96 37.91 13.88 -39.47 37.84 12.93 3 0 4.90 -999 ? CL CL B 141 >VAL^B 115 -35.01 38.55 9.91 -34.20 39.91 8.49 -34.60 39.23 9.20 3 0 7.17 -999 ? CL CL B 141 >SER^B 116 -33.11 35.74 11.62 -32.82 33.53 12.54 -32.96 34.64 12.08 2 0 5.57 -999 ? CL CL B 141 >CYH^B 117 -29.38 36.33 11.07 -29.51 38.97 10.51 -29.44 37.65 10.79 2 0 10.38 -999 ? CL CL B 141 >GLN^B 118 -29.49 31.92 11.27 -30.35 31.49 13.17 -29.92 31.70 12.22 2 0 8.34 -999 ? CL CL B 141 >SER.B 119 -23.53 32.55 11.61 -23.32 34.95 11.84 -23.42 33.75 11.72 2 0 14.69 -999 ? C3 PG4 A 142 >TYR.B 120 -22.08 28.00 9.76 -23.99 27.18 7.88 -23.04 27.59 8.82 3 0 13.58 -999 ? O3 PG4 A 142 >TYR.B 121 -17.06 30.29 11.99 -16.35 28.08 10.43 -16.70 29.18 11.21 3 0 12.07 -999 ? O3 PG4 A 142 >GLU.B 122 -18.00 33.10 19.61 -16.43 34.38 20.27 -17.22 33.74 19.94 2 0 20.16 -999 ? C3 PG4 A 142 >GLY.B 123 -18.03 36.67 16.32 -18.74 36.23 16.11 -18.38 36.45 16.22 1 0 16.67 -999 ? C3 PG4 A 142 >GLY.B 124 -20.73 36.34 13.64 -20.83 36.37 14.48 -20.78 36.35 14.06 1 0 14.98 -999 ? C3 PG4 A 142 >ILE.B 125 -25.02 38.74 13.36 -25.43 40.05 14.16 -25.23 39.39 13.76 3 0 12.69 -999 ? CL CL B 140 >ASN.B 126 -26.16 33.99 16.45 -25.15 32.54 15.21 -25.65 33.27 15.83 2 0 13.70 -999 ? CL CL B 141 >GLU^B 127 -28.31 39.11 17.60 -29.33 39.55 19.43 -28.82 39.33 18.51 2 0 8.11 -999 ? CL CL B 140 >MET?B 128 -33.32 37.95 15.09 -36.75 35.43 14.89 -35.04 36.69 14.99 2 0 4.41 -999 ? CL CL B 141 >TYR^B 129 -32.31 42.16 13.95 -29.70 41.99 14.85 -31.00 42.08 14.40 3 0 7.32 -999 ? CL CL B 140 >GLY^B 130 -38.21 42.69 13.79 -38.12 42.42 14.57 -38.17 42.56 14.18 1 0 -4.77 -999 ? CL CL B 140s >HIS^B 131 -42.92 41.25 13.23 -43.42 39.34 13.91 -43.17 40.30 13.57 3 0 7.27 -999 ? CL CL B 140 >LEU^B 132 -38.39 45.08 9.70 -36.46 44.99 10.68 -37.42 45.03 10.19 3 0 8.96 -999 ? CL CL B 140 >PRO.B 133 -41.06 48.99 8.68 -41.50 46.85 8.30 -41.28 47.92 8.49 3 0 9.28 -999 ? O1 PG4 B 142 >LEU.B 134 -44.97 44.65 4.78 -46.05 42.93 5.57 -45.51 43.79 5.18 3 0 13.82 -999 ? OXT ACT B 139 >ASP.B 135 -43.74 49.08 2.60 -43.70 50.44 4.24 -43.72 49.76 3.42 2 0 12.47 -999 ? O1 PG4 B 142 >LEU.B 136 -38.40 47.75 5.00 -36.70 48.28 6.22 -37.55 48.02 5.61 3 0 10.35 -999 ? O1 PG4 B 142 >PHE.B 137 -35.71 46.57 1.24 -33.59 46.16 2.95 -34.65 46.36 2.09 3 0 13.84 -999 ? C2 PG4 B 142 >VAL.B 138 -40.54 49.53 -1.44 -42.56 48.66 -1.84 -41.55 49.09 -1.64 3 0 17.10 -999 ? C1 PG4 B 142 >LEU.C 9 27.34 23.62 8.90 25.54 23.29 10.03 26.44 23.46 9.46 3 0 25.88 -999 ? O1 EDO C 140 >THR~C 10 30.29 22.29 12.30 30.77 23.61 13.92 30.53 22.95 13.11 2 0 28.09 -999 ? O1 EDO C 140 >THR~C 11 29.19 18.84 13.45 30.01 16.83 13.39 29.60 17.83 13.42 2 0 23.65 -999 ? O1 EDO C 140 >ALA~C 12 28.08 20.26 16.81 28.97 20.98 17.81 28.53 20.62 17.31 2 0 24.82 -999 ? O1 EDO C 140 >ASP~C 13 26.45 23.84 13.97 27.74 25.29 14.77 27.09 24.57 14.37 2 0 27.02 -999 ? O1 EDO C 140 >ALA~C 14 24.38 20.21 12.78 25.17 19.28 11.83 24.78 19.75 12.30 2 0 21.53 -999 ? O1 EDO C 140 >LYS~C 15 23.48 18.06 15.81 27.69 13.80 17.86 25.59 15.93 16.83 2 0 19.87 -999 ? O1 EDO C 140 >ILE~C 17 20.27 22.18 13.25 20.43 23.06 12.15 20.35 22.62 12.70 3 0 20.82 -999 ? O1 EDO C 140 >LEU~C 18 19.47 17.03 13.73 19.69 16.73 11.59 19.58 16.88 12.66 3 0 15.89 -999 ? O1 EDO C 140 >ASN~C 19 19.24 17.98 19.14 20.52 16.30 19.33 19.88 17.14 19.23 2 0 15.53 -999 ? O1 EDO C 140 >LYS~C 20 15.48 20.46 18.00 15.72 26.44 16.52 15.60 23.45 17.26 2 0 21.67 -999 ? C1 EDO C 140 >PHE.C 21 13.33 18.43 14.15 13.28 20.66 12.46 13.31 19.55 13.30 3 0 15.03 -999 ? C1 EDO C 140 >ASN.C 22 15.07 15.33 20.31 15.13 13.86 21.83 15.10 14.60 21.07 2 0 10.99 -999 ? C1 EDO C 140 >CYH.C 23 10.88 13.11 20.21 12.25 12.11 22.32 11.57 12.61 21.26 2 0 8.42 -999 ? C1 EDO C 140 >LEU.C 24 8.87 16.33 17.00 8.74 18.45 17.40 8.81 17.39 17.20 3 0 11.39 -999 ? C1 EDO C 140 >ASP.C 25 4.46 12.53 17.74 4.84 11.35 19.48 4.65 11.94 18.61 2 0 6.36 -999 ? O2 EDO C 140 >ILE.C 26 3.09 15.82 14.33 1.65 15.84 13.96 2.37 15.83 14.14 3 0 9.81 -999 ? O ACT C 139 >ALA.C 27 7.09 17.23 12.10 7.71 16.76 10.77 7.40 16.99 11.44 2 0 12.87 -999 ? C1 EDO C 140 >PRO.C 28 8.70 21.26 12.80 6.79 20.36 12.09 7.74 20.81 12.45 3 0 15.75 -999 ? C1 EDO C 140 >ILE.C 29 4.48 23.45 8.34 4.51 23.97 7.71 4.49 23.71 8.02 3 0 19.16 -999 ? O1 EDO C 141 >LEU.C 30 10.56 24.24 8.41 11.50 23.07 9.96 11.03 23.66 9.18 3 0 19.79 -999 ? C1 EDO C 140 >LYS~C 31 9.92 28.31 6.82 8.29 31.11 11.06 9.11 29.71 8.94 2 0 22.12 -999 ? CL CL A 141 >PRO~C 32 10.28 29.47 2.62 11.50 28.33 4.11 10.89 28.90 3.37 3 0 20.41 -999 ? CL CL A 141 >SER~C 33 15.28 29.20 5.25 15.75 31.46 4.49 15.52 30.33 4.87 2 0 -23.01 -999 ? CL CL A 141s >GLU~C 34 13.37 28.10 10.00 11.57 28.19 11.09 12.47 28.14 10.55 2 0 23.36 -999 ? C1 EDO C 140 >LYS~C 35 14.41 24.06 5.83 10.24 22.70 1.76 12.33 23.38 3.79 2 0 18.91 -999 ? O1 EDO C 141 >GLU~C 36 19.61 26.41 3.01 20.17 25.01 1.52 19.89 25.71 2.26 2 0 -27.32 -999 ? O1 EDO C 140s >SER~C 37 19.44 24.86 7.68 19.21 27.10 8.59 19.32 25.98 8.13 2 0 25.30 -999 ? O1 EDO C 140 >VAL~C 38 17.93 21.50 8.51 16.11 20.88 9.50 17.02 21.19 9.01 3 0 19.34 -999 ? O1 EDO C 140 >ARG~C 39 17.00 20.76 1.74 15.55 23.42 1.18 16.27 22.09 1.46 2 0 23.08 -999 ? O1 EDO C 141 >ALA~C 41 22.65 19.75 9.03 21.76 20.17 10.16 22.20 19.96 9.60 2 0 20.40 -999 ? O1 EDO C 140 >LEU~C 42 19.73 16.22 7.33 18.61 14.38 7.60 19.17 15.30 7.46 3 0 16.90 -999 ? O1 EDO C 140 >ILE~C 43 23.48 17.09 3.67 23.38 17.40 2.28 23.43 17.25 2.97 3 0 23.15 -999 ? O1 EDO C 140 >LEU~C 44 26.88 18.07 7.82 28.28 18.37 9.48 27.58 18.22 8.65 3 0 23.67 -999 ? O1 EDO C 140 >ILE~C 45 24.36 14.52 10.81 24.99 14.31 12.16 24.67 14.41 11.48 3 0 18.44 -999 ? O1 EDO C 140 >THR~C 46 24.68 11.60 7.33 23.08 12.18 5.97 23.88 11.89 6.65 2 0 18.81 -999 ? O1 EDO C 140 >LYS~C 47 28.25 11.83 5.90 28.26 16.33 1.39 28.25 14.08 3.65 2 0 26.80 -999 ? O1 EDO C 140 >LEU~C 48 29.42 12.21 10.49 30.59 14.08 10.27 30.01 13.14 10.38 3 0 22.82 -999 ? O1 EDO C 140 >SER.C 49 27.68 7.76 9.43 25.38 8.17 8.83 26.53 7.97 9.13 2 0 18.04 -999 ? O1 EDO C 140 >ASP.C 50 28.54 3.26 7.93 30.44 3.42 8.82 29.49 3.34 8.38 2 0 22.48 -999 ? O1 EDO C 140 >TYR^C 51 23.83 1.97 7.35 23.34 0.41 9.61 23.59 1.19 8.48 3 0 16.95 -999 ? O1 EDO C 140 >GLN^C 52 21.45 7.96 6.98 23.03 7.98 5.58 22.24 7.97 6.28 2 0 17.94 -999 ? O1 EDO C 140 >ILE^C 53 17.16 2.84 8.78 17.13 1.64 9.34 17.15 2.24 9.06 3 0 11.52 -999 ? O1 EDO C 140 >LEU^C 54 14.21 6.77 5.72 15.50 8.29 4.92 14.85 7.53 5.32 3 0 13.23 -999 ? O1 EDO C 140 >GLY^C 55 10.94 5.65 8.59 11.17 6.44 8.27 11.05 6.04 8.43 1 0 8.81 -999 ? O1 EDO C 140 >ILE^C 56 8.47 7.86 5.41 8.82 8.51 4.13 8.64 8.18 4.77 3 0 12.37 -999 ? OXT ACT C 139 >CYH^C 57 4.72 8.42 8.22 5.18 7.19 10.69 4.95 7.81 9.46 2 0 5.55 -999 ? OXT ACT C 139 >ALA^C 58 2.32 10.24 5.90 2.90 10.23 4.51 2.61 10.23 5.20 2 0 8.51 -999 ? O1 EDO C 141 >ASP.C 59 -1.96 12.33 5.23 -2.08 13.48 6.95 -2.02 12.90 6.09 2 0 10.26 -999 ? O1 EDO C 141 >THR~C 60 -1.35 9.41 1.95 -1.92 11.26 0.92 -1.63 10.34 1.43 2 0 -3.93 -999 ? O1 EDO C 141s >ALA~C 61 0.87 7.13 -0.12 0.41 6.02 -0.92 0.64 6.57 -0.52 2 0 -3.72 -999 ? C1 EDO C 141s >ASP~C 62 0.59 10.79 -3.25 -0.22 9.73 -4.86 0.18 10.26 -4.05 2 0 -3.30 -999 ? O1 EDO C 141s >GLU~C 63 1.11 13.80 1.11 0.04 14.34 2.91 0.58 14.07 2.01 2 0 7.77 -999 ? O1 EDO C 141 >GLY~C 64 4.96 9.44 1.72 4.95 9.71 0.95 4.96 9.58 1.34 1 0 8.12 -999 ? O1 EDO C 141 >LEU~C 65 5.63 7.79 -2.76 5.15 5.67 -3.00 5.39 6.73 -2.88 3 0 7.66 -999 ? C1 EDO C 141 >LEU~C 66 6.36 13.22 -2.53 6.93 15.17 -3.43 6.64 14.19 -2.98 3 0 10.22 -999 ? O1 EDO C 141 >ALA~C 67 9.23 12.17 0.82 8.63 11.92 2.24 8.93 12.05 1.53 2 0 12.01 -999 ? O1 EDO C 141 >MET?C 68 10.92 8.88 0.11 10.45 4.87 -1.08 10.68 6.87 -0.48 2 0 13.11 -999 ? C1 EDO C 141 >THR~C 70 13.33 13.35 -2.33 11.58 14.62 -2.10 12.46 13.98 -2.22 2 0 14.81 -999 ? O1 EDO C 141 >TYR~C 71 13.97 12.69 3.28 12.99 14.27 5.33 13.48 13.48 4.30 3 0 15.80 -999 ? O1 EDO C 140 >SER~C 72 16.69 9.29 -0.73 15.39 8.20 -2.46 16.04 8.74 -1.59 2 0 17.51 -999 ? O1 EDO C 141 >HIS~C 73 17.95 13.02 -5.61 18.99 14.36 -6.85 18.47 13.69 -6.23 3 0 21.48 -999 ? O1 EDO C 141 >ALA~C 74 19.50 14.13 -1.33 18.76 15.09 -0.41 19.13 14.61 -0.87 2 0 21.82 -999 ? O1 EDO C 141 >LEU~C 75 20.44 10.54 1.79 19.46 11.72 3.37 19.95 11.13 2.58 3 0 18.85 -999 ? O1 EDO C 140 >GLY.C 76 22.56 9.67 -2.40 21.96 9.35 -1.98 22.26 9.51 -2.19 1 0 23.92 -999 ? O1 EDO C 140 >TYR.C 77 20.38 5.85 0.13 21.94 5.21 2.42 21.16 5.53 1.27 3 0 19.70 -999 ? O1 EDO C 140 >VAL.C 79 15.13 3.93 -4.85 14.36 5.66 -3.74 14.74 4.80 -4.29 3 0 17.25 -999 ? C1 EDO C 141 >PRO.C 80 11.97 0.98 -4.33 12.89 2.12 -6.03 12.43 1.55 -5.18 3 0 16.02 -999 ? C1 EDO C 141 >LEU.C 83 6.51 1.22 -2.96 8.12 0.85 -1.52 7.32 1.04 -2.24 3 0 11.64 -999 ? C1 EDO C 141 >PRO.C 84 3.48 -2.85 -4.24 3.33 -0.60 -4.34 3.40 -1.72 -4.29 3 0 10.86 -999 ? C2 EDO C 141 >VAL.C 85 0.22 1.77 -2.53 -0.22 3.27 -4.03 0.00 2.52 -3.28 3 0 5.33 -999 ? C2 EDO C 141 >VAL.C 86 -2.57 1.43 0.04 -1.48 0.61 1.80 -2.02 1.02 0.92 3 0 -6.64 -999 ? C2 EDO C 141s >GLU.C 87 -7.39 3.44 -0.70 -9.50 3.44 -0.94 -8.44 3.44 -0.82 2 0 6.56 -999 ? O2 EDO C 141s >GLY.C 88 -5.16 6.02 3.89 -4.51 5.85 3.40 -4.83 5.94 3.64 1 0 -5.77 -999 ? O2 EDO C 141s >PRO.C 89 -3.72 7.55 7.58 -2.73 6.66 5.76 -3.23 7.10 6.67 3 0 8.40 -999 ? O2 EDO C 141 >VAL^C 90 1.16 5.05 5.16 1.33 5.67 3.06 1.25 5.36 4.11 3 0 7.96 -999 ? C2 EDO C 141 >TYR^C 91 5.87 2.89 8.45 8.51 2.56 9.46 7.19 2.73 8.96 3 0 -7.96 -999 ? OXT ACT C 139s >ILE^C 92 7.57 4.59 3.17 7.42 4.98 1.78 7.50 4.78 2.48 3 0 11.49 -999 ? O1 EDO C 141 >LYS^C 93 10.75 2.06 5.39 12.48 0.59 10.09 11.62 1.32 7.74 2 0 9.06 -999 ? O1 EDO C 140 >LEU^C 94 14.12 3.83 2.68 15.12 4.25 0.83 14.62 4.04 1.76 3 0 16.36 -999 ? O1 EDO C 140 >ASN^C 95 16.76 -0.79 5.39 18.34 -1.36 6.71 17.55 -1.08 6.05 2 0 15.21 -999 ? O1 EDO C 140 >GLY.C 96 20.22 1.91 3.52 20.16 1.24 3.96 20.19 1.58 3.74 1 0 17.66 -999 ? O1 EDO C 140 >LYS.C 97 22.33 -0.96 4.86 22.00 -3.43 10.72 22.16 -2.20 7.79 2 0 16.45 -999 ? O1 EDO C 140 >ASN.C 98 19.88 -4.91 4.36 18.11 -4.23 5.28 18.99 -4.57 4.82 2 0 17.50 -999 ? O1 EDO C 140 >GLY.C 99 18.17 -2.27 0.74 17.88 -2.54 1.41 18.03 -2.41 1.08 1 0 20.09 -999 ? O1 EDO C 140 >LEU.C 100 14.72 -3.66 3.93 13.24 -4.91 4.89 13.98 -4.29 4.41 3 0 16.64 -999 ? O1 EDO C 140 >CYH^C 101 12.11 -0.99 1.20 11.66 1.09 -0.44 11.89 0.05 0.38 2 0 15.56 -999 ? C1 EDO C 141 >TYR^C 102 8.48 -2.42 4.05 9.05 -2.18 6.78 8.77 -2.30 5.41 3 0 -13.61 -999 ? OXT ACT C 139s >LEU^C 103 4.64 1.45 0.93 2.77 2.56 0.52 3.70 2.01 0.73 3 0 8.89 -999 ? C2 EDO C 141 >ASP^C 104 3.02 -0.89 6.06 4.36 -2.50 5.95 3.69 -1.70 6.01 2 0 12.14 -999 ? OXT ACT C 139 >SER^C 105 -0.84 0.76 5.94 -3.19 0.66 6.57 -2.02 0.71 6.25 2 0 -10.66 -999 ? O2 EDO C 141s >TYR.C 106 1.32 4.77 9.99 2.33 6.07 12.30 1.83 5.42 11.14 3 0 -4.43 -999 ? OXT ACT C 139s >ALA.C 107 -2.53 3.07 11.99 -3.13 1.71 12.62 -2.83 2.39 12.31 2 0 7.58 -999 ? OXT ACT C 139 >GLY.C 108 -0.26 5.40 14.09 -0.70 5.70 13.45 -0.48 5.55 13.77 1 0 -3.29 -999 ? O ACT C 139s >HIS.C 109 -2.54 8.69 15.96 -4.15 7.36 16.15 -3.34 8.03 16.05 3 0 -5.44 -999 ? O ACT C 139s >HIS.C 110 4.54 8.83 15.35 4.90 7.96 17.23 4.72 8.39 16.29 3 0 3.59 -999 ? O ACT C 139s >ARG.C 111 1.09 11.93 9.22 -1.20 10.06 10.11 -0.05 11.00 9.66 2 0 7.98 -999 ? O ACT C 139 >GLY^C 112 7.28 13.06 9.10 7.06 12.23 9.16 7.17 12.65 9.13 1 0 11.00 -999 ? OXT ACT C 139 >VAL^C 113 10.57 11.31 8.67 11.34 11.45 6.59 10.95 11.38 7.63 3 0 11.48 -999 ? O1 EDO C 140 >LEU^C 114 12.36 8.42 12.22 11.52 8.63 14.18 11.94 8.53 13.20 3 0 5.66 -999 ? O1 EDO C 140 >VAL^C 115 16.37 9.17 10.07 17.13 10.52 8.54 16.75 9.85 9.31 3 0 11.57 -999 ? O1 EDO C 140 >SER^C 116 18.40 6.54 11.95 18.99 4.33 12.76 18.69 5.43 12.35 2 0 10.37 -999 ? O1 EDO C 140 >CYH^C 117 22.08 7.27 11.28 21.72 9.99 10.50 21.90 8.63 10.89 2 0 14.56 -999 ? O1 EDO C 140 >GLN^C 118 22.08 2.80 12.49 22.05 2.79 14.64 22.07 2.80 13.57 2 0 12.87 -999 ? O1 EDO C 140 >SER.C 119 27.99 3.53 12.09 28.26 5.94 12.28 28.12 4.74 12.18 2 0 19.22 -999 ? O1 EDO C 140 >TYR.C 120 29.47 -1.04 10.38 27.42 -2.23 8.81 28.44 -1.64 9.60 3 0 -21.41 -999 ? O1 EDO C 140s >TYR.C 121 34.69 1.42 12.98 35.97 -0.87 12.11 35.33 0.27 12.55 3 0 -26.53 -999 ? O1 EDO C 140s >GLY.C 123 33.40 7.92 16.67 32.70 7.46 16.47 33.05 7.69 16.57 1 0 23.83 -999 ? O1 EDO C 140 >GLY.C 124 30.75 7.42 13.97 30.63 7.48 14.80 30.69 7.45 14.39 1 0 21.39 -999 ? O1 EDO C 140 >ILE.C 125 26.50 9.77 13.64 26.00 11.19 14.26 26.25 10.48 13.95 3 0 17.64 -999 ? O1 EDO C 140 >ASN.C 126 25.29 5.14 16.83 26.51 3.77 15.70 25.90 4.46 16.27 2 0 16.94 -999 ? O1 EDO C 140 >MET?C 128 18.11 8.89 15.27 14.72 6.36 15.27 16.41 7.63 15.27 2 0 5.50 -999 ? O1 EDO C 140 >TYR^C 129 18.89 13.20 13.92 21.55 13.21 14.74 20.22 13.20 14.33 3 0 13.46 -999 ? O1 EDO C 140 >GLY^C 130 13.00 13.33 13.76 13.12 13.19 14.54 13.06 13.26 14.15 1 0 9.35 -999 ? O1 EDO C 140 >HIS^C 131 8.46 11.73 13.23 7.93 9.80 13.86 8.20 10.77 13.54 3 0 6.39 -999 ? C1 EDO C 140 >LEU^C 132 12.86 15.51 9.60 14.79 15.72 10.59 13.83 15.61 10.10 3 0 13.22 -999 ? O1 EDO C 140 >PRO.C 133 10.17 19.43 8.44 9.76 17.24 8.14 9.97 18.34 8.29 3 0 15.63 -999 ? C1 EDO C 140 >LEU.C 134 6.41 14.95 4.68 5.41 13.16 5.46 5.91 14.06 5.07 3 0 12.00 -999 ? O1 EDO C 141 >ASP.C 135 7.61 19.22 2.17 7.62 20.80 3.62 7.61 20.01 2.90 2 0 16.41 -999 ? O1 EDO C 141 >LEU.C 136 12.92 18.11 4.77 14.57 18.81 6.02 13.75 18.46 5.40 3 0 18.18 -999 ? O1 EDO C 140 >PHE.C 137 15.58 16.76 1.11 17.72 16.39 2.83 16.65 16.58 1.97 3 0 20.25 -999 ? O1 EDO C 140 >VAL.C 138 10.79 19.62 -1.76 8.74 18.82 -2.10 9.77 19.22 -1.93 3 0 15.70 -999 ? O1 EDO C 141