REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 11-OCT-04 1XQA COMPND GLYOXALASE/BLEOMYCIN RESISTANCE PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 SYNONYM: HYPOTHETICAL PROTEIN BC3580; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS CEREUS ATCC 14579; SOURCE 3 ORGANISM_TAXID: 226900; SOURCE 4 STRAIN: ATCC 14579 / DSM 31; SOURCE 5 GENE: AAP10513; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 511693; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PMCSG7 AUTHOR M.E.CUFF,H.LI,A.JOACHIMIAK,MIDWEST CENTER FOR STRUCTURAL GENOMICS AUTHOR 2 (MCSG) HET MSE A 1 8 HET MSE A 39 8 HET MSE A 50 8 HET MSE A 111 8 HET MSE B 1 8 HET MSE B 39 8 HET MSE B 50 8 HET MSE B 111 8 HET MG B 401 1 HET MG A 402 1 HET P6G A 502 19 SITE 1 AC1 5 HIS A 5 HIS B 62 GLU B 109 HOH B 473 SITE 1 AC2 5 HIS A 62 GLU A 109 HOH A 614 HOH A 635 SITE 1 AC3 13 LYS A 22 TYR A 23 LYS A 75 ARG A 79 >ALA.A 0 8.28 -9.64 36.24 8.03 -8.32 36.96 8.16 -8.98 36.60 2 0 21.99 -999 ? MG MG A 402 >MET?A 1 8.90 -9.37 32.47 6.11 -11.72 30.70 7.51 -10.54 31.59 2 0 24.50 -999 ? MG MG A 402 >GLY.A 2 9.16 -5.62 32.44 8.58 -5.95 32.03 8.87 -5.79 32.24 1 0 17.94 -999 ? MG MG A 402 >ILE.A 3 8.90 -1.61 30.10 8.92 -0.50 30.68 8.91 -1.06 30.39 3 0 13.86 -999 ? MG MG A 402 >LYS.A 4 7.90 -4.35 26.28 11.47 -7.16 28.45 9.69 -5.75 27.36 2 0 18.25 -999 ? MG MG A 402 >HIS^A 5 2.97 -2.03 23.74 1.64 -1.11 22.40 2.31 -1.57 23.07 3 0 -19.67 -999 ? MG MG A 402s >LEU^A 6 6.12 2.60 23.92 6.45 4.66 24.56 6.29 3.63 24.24 3 0 13.35 -999 ? MG MG A 402 >ASN^A 7 0.42 2.79 22.44 -0.79 3.32 20.77 -0.18 3.05 21.61 2 0 20.66 -999 ? MG MG A 402 >LEU^A 8 4.60 6.48 20.45 6.12 7.91 20.85 5.36 7.19 20.65 3 0 14.56 -999 ? MG MG A 402 >THR^A 9 0.53 8.86 19.80 -1.32 9.43 20.73 -0.39 9.15 20.26 2 0 19.96 -999 ? MG MG A 402 >VAL^A 10 1.83 10.87 16.82 3.17 9.33 16.00 2.50 10.10 16.41 3 0 19.13 -999 ? MG MG A 402 >ALA.A 11 0.75 13.65 14.45 1.45 15.01 14.37 1.10 14.33 14.41 2 0 20.51 -999 ? O19 P6G A 502 >ASP~A 12 2.58 12.61 10.53 2.79 11.98 8.51 2.69 12.29 9.52 2 0 16.33 -999 ? O19 P6G A 502 >VAL~A 13 2.33 7.87 11.51 1.06 6.18 12.08 1.69 7.02 11.79 3 0 19.38 -999 ? O19 P6G A 502 >VAL~A 14 3.83 7.66 8.01 2.97 7.71 6.00 3.40 7.68 7.00 3 0 15.89 -999 ? O19 P6G A 502 >ALA~A 15 6.45 10.32 8.80 6.16 11.78 9.03 6.31 11.05 8.91 2 0 13.48 -999 ? O19 P6G A 502 >ALA~A 16 7.31 8.86 12.22 6.38 8.71 13.42 6.85 8.79 12.82 2 0 15.38 -999 ? C8 P6G A 502 >ARG~A 17 5.92 2.69 8.51 5.28 0.57 6.39 5.60 1.63 7.45 2 0 16.80 -999 ? C11 P6G A 502 >GLU~A 18 9.86 8.58 6.63 8.96 9.59 4.99 9.41 9.09 5.81 2 0 9.70 -999 ? O19 P6G A 502 >PHE~A 19 12.84 10.16 11.98 14.85 11.47 13.44 13.85 10.81 12.71 3 0 9.08 -999 ? C8 P6G A 502 >LEU~A 20 11.28 4.84 13.58 10.61 5.65 15.49 10.95 5.25 14.53 3 0 11.46 -999 ? C8 P6G A 502 >GLU~A 21 11.15 1.93 9.01 9.65 1.88 7.53 10.40 1.91 8.27 2 0 12.31 -999 ? C11 P6G A 502 >LYS~A 22 15.93 5.24 8.33 17.48 9.83 4.32 16.70 7.54 6.32 2 0 -2.81 -999 ? O19 P6G A 502s >TYR~A 23 17.67 8.82 10.85 17.86 10.61 8.71 17.76 9.72 9.78 3 0 -4.53 -999 ? C9 P6G A 502s >PHE~A 24 16.59 5.63 15.67 17.46 8.17 16.43 17.03 6.90 16.05 3 0 7.47 -999 ? C6 P6G A 502 >GLY~A 25 16.69 0.57 12.08 16.11 0.86 12.52 16.40 0.71 12.30 1 0 7.08 -999 ? C5 P6G A 502 >LEU.A 26 12.22 0.65 14.09 12.45 1.14 16.20 12.34 0.90 15.14 3 0 11.55 -999 ? C5 P6G A 502 >THR^A 27 11.04 -2.57 11.24 10.95 -4.71 10.88 11.00 -3.64 11.06 2 0 14.68 -999 ? O1 P6G A 502 >CYH^A 28 7.30 -2.32 10.58 4.94 -1.16 9.72 6.12 -1.74 10.15 2 0 17.79 -999 ? C8 P6G A 502 >SER^A 29 5.34 -5.50 11.21 5.03 -5.60 13.60 5.18 -5.55 12.41 2 0 20.35 -999 ? C5 P6G A 502 >GLY^A 30 1.87 -4.19 10.33 2.33 -3.53 10.56 2.10 -3.86 10.44 1 0 21.94 -999 ? C8 P6G A 502 >THR^A 31 -0.31 -1.17 9.65 0.68 -0.50 7.82 0.18 -0.84 8.74 2 0 21.52 -999 ? C8 P6G A 502 >ARG^A 32 -7.16 -0.35 11.86 -7.14 2.53 12.98 -7.15 1.09 12.42 2 0 28.66 -999 ? C8 P6G A 502 >GLY.A 33 -4.21 2.45 6.84 -3.63 2.30 7.43 -3.92 2.37 7.13 1 0 24.60 -999 ? O19 P6G A 502 >ASN.A 34 -2.53 6.92 7.01 -4.32 7.98 7.48 -3.43 7.45 7.24 2 0 23.25 -999 ? O19 P6G A 502 >ALA.A 35 -3.74 5.53 11.38 -5.20 5.16 11.66 -4.47 5.34 11.52 2 0 25.85 -999 ? O19 P6G A 502 >PHE^A 36 -2.16 1.06 14.54 -1.40 -0.70 16.59 -1.78 0.18 15.57 3 0 24.49 -999 ? C8 P6G A 502 >ALA^A 37 1.87 1.13 12.48 2.93 1.98 11.75 2.40 1.55 12.11 2 0 18.80 -999 ? C8 P6G A 502 >VAL^A 38 3.52 -1.58 14.56 2.53 -3.32 15.39 3.02 -2.45 14.97 3 0 20.90 -999 ? C8 P6G A 502 >MET?A 39 7.27 -1.10 14.82 7.03 1.19 12.33 7.15 0.05 13.58 2 0 15.27 -999 ? C8 P6G A 502 >ARG.A 40 7.76 -6.48 15.56 5.34 -8.13 16.35 6.55 -7.30 15.96 2 0 21.87 -999 ? O1 P6G A 502 >ASP.A 41 13.88 -2.40 18.62 13.73 -3.37 20.52 13.81 -2.89 19.57 2 0 14.98 -999 ? C5 P6G A 502 >ASN.A 42 17.49 -5.71 17.25 18.45 -7.28 16.24 17.97 -6.49 16.75 2 0 11.53 -999 ? O1 P6G A 502 >ASP.A 43 15.66 -6.30 22.16 17.56 -6.88 22.86 16.61 -6.59 22.51 2 0 15.85 -999 ? O1 P6G A 502 >GLY.A 44 11.44 -7.52 20.37 11.71 -6.84 20.67 11.58 -7.18 20.52 1 0 18.19 -999 ? O1 P6G A 502 >PHE.A 45 10.34 -2.06 23.24 8.95 -0.18 24.79 9.65 -1.12 24.02 3 0 14.40 -999 ? MG MG A 402 >ILE^A 46 5.66 -4.05 20.54 5.48 -4.86 19.37 5.57 -4.46 19.96 3 0 20.68 -999 ? MG MG A 402 >LEU^A 47 7.73 1.32 19.17 7.87 3.49 19.29 7.80 2.41 19.23 3 0 15.53 -999 ? MG MG A 402 >THR^A 48 3.12 1.17 18.05 1.72 -0.12 19.06 2.42 0.53 18.55 2 0 20.90 -999 ? MG MG A 402 >LEU^A 49 3.45 4.94 15.18 5.59 5.27 15.01 4.52 5.10 15.10 3 0 17.57 -999 ? C8 P6G A 502 >MET?A 50 -0.98 5.79 16.50 -4.15 4.53 19.12 -2.57 5.16 17.81 2 0 23.90 -999 ? MG MG A 402 >LYS^A 51 -2.38 8.87 14.76 -5.24 11.89 9.97 -3.81 10.38 12.36 2 0 24.41 -999 ? O19 P6G A 502 >GLY.A 52 -3.83 11.39 17.17 -3.51 11.74 16.48 -3.67 11.57 16.83 1 0 23.85 -999 ? MG MG A 402 >LYS.A 53 -5.23 14.89 17.09 -5.09 13.95 12.82 -5.16 14.42 14.95 2 0 25.33 -999 ? O19 P6G A 502 >GLU.A 54 -4.28 19.96 19.59 -5.75 20.83 20.72 -5.01 20.39 20.16 2 0 26.23 -999 ? MG MG A 402 >VAL.A 55 -0.55 15.73 19.85 0.16 13.83 19.10 -0.20 14.78 19.48 3 0 20.03 -999 ? MG MG A 402 >GLN.A 56 2.37 19.60 23.22 3.94 19.25 21.77 3.16 19.43 22.49 2 0 17.29 -999 ? MG MG A 402 >TYR.A 57 4.55 13.47 23.86 3.40 11.25 22.66 3.98 12.36 23.26 3 0 14.22 -999 ? MG MG A 402 >PRO.A 58 4.45 15.26 29.42 5.15 16.64 27.77 4.80 15.95 28.60 3 0 13.22 -999 ? MG MG A 402 >LYS.A 59 8.67 19.03 27.45 5.47 19.72 30.57 7.07 19.37 29.01 2 0 14.75 -999 ? MG MG A 402 >THR.A 60 11.02 16.54 29.10 11.18 17.18 31.14 11.10 16.86 30.12 2 0 9.07 -999 ? MG MG A 402 >PHE.A 61 7.65 11.85 26.55 7.26 9.36 25.29 7.46 10.60 25.92 3 0 9.85 -999 ? MG MG A 402 >HIS.A 62 13.87 12.01 26.51 15.01 12.20 28.26 14.44 12.11 27.39 3 0 -3.43 -999 ? MG MG A 402s >VAL^A 63 12.34 7.89 24.01 10.86 6.74 22.88 11.60 7.32 23.45 3 0 8.26 -999 ? MG MG A 402 >GLY^A 64 15.93 6.67 24.24 15.45 6.11 23.94 15.69 6.39 24.09 1 0 6.18 -999 ? MG MG A 402 >PHE^A 65 16.43 4.79 19.82 13.83 4.56 18.88 15.13 4.68 19.35 3 0 11.09 -999 ? C5 P6G A 502 >PRO^A 66 20.03 1.87 24.51 20.59 3.62 23.24 20.31 2.74 23.88 3 0 9.89 -999 ? MG MG A 402 >GLN.A 67 23.74 4.97 19.73 22.50 3.87 18.40 23.12 4.42 19.06 2 0 7.17 -999 ? C5 P6G A 502 >GLU.A 68 28.06 -1.86 20.94 26.81 -2.74 22.41 27.43 -2.30 21.68 2 0 12.25 -999 ? O1 P6G A 502 >SER~A 69 29.82 3.31 21.24 30.47 3.22 18.91 30.14 3.26 20.07 2 0 9.32 -999 ? C3 P6G A 502 >GLU~A 70 31.06 7.64 23.64 32.07 9.04 24.87 31.57 8.34 24.25 2 0 15.97 -999 ? MG MG A 402 >GLU~A 71 32.65 5.88 15.50 34.58 5.20 14.87 33.61 5.54 15.18 2 0 10.39 -999 ? C2 P6G A 502 >GLN~A 72 28.17 2.92 16.60 28.25 3.04 14.45 28.21 2.98 15.53 2 0 4.54 -999 ? C3 P6G A 502 >VAL~A 73 26.31 8.37 18.58 25.89 8.89 20.70 26.10 8.63 19.64 3 0 9.80 -999 ? C3 P6G A 502 >ASP~A 74 29.99 10.76 16.47 30.87 11.72 18.14 30.43 11.24 17.30 2 0 12.27 -999 ? C3 P6G A 502 >LYS~A 75 27.46 9.00 13.27 28.74 3.52 10.71 28.10 6.26 11.99 2 0 -3.60 -999 ? C2 P6G A 502s >ILE~A 76 22.80 8.58 14.94 21.80 7.65 15.41 22.30 8.12 15.17 3 0 4.92 -999 ? C6 P6G A 502 >ASN~A 77 25.14 13.35 16.00 24.95 15.40 16.52 25.04 14.37 16.26 2 0 11.54 -999 ? C6 P6G A 502 >GLN~A 78 28.14 13.44 10.06 29.58 12.05 9.20 28.86 12.74 9.63 2 0 9.56 -999 ? O10 P6G A 502 >ARG~A 79 24.53 8.25 8.85 26.07 5.71 8.02 25.30 6.98 8.44 2 0 -3.87 -999 ? O4 P6G A 502s >LEU~A 80 20.26 13.64 12.49 18.82 12.23 13.32 19.54 12.94 12.91 3 0 7.60 -999 ? C8 P6G A 502 >LYS~A 81 22.48 17.11 10.68 27.36 20.89 12.06 24.92 19.00 11.37 2 0 15.47 -999 ? C17 P6G A 502 >GLU~A 82 25.73 15.49 6.96 26.90 13.84 6.43 26.31 14.66 6.69 2 0 8.31 -999 ? C17 P6G A 502 >ASP~A 83 19.38 13.96 6.69 20.55 12.42 5.81 19.96 13.19 6.25 2 0 -3.26 -999 ? C17 P6G A 502s >GLY.A 84 18.40 18.63 7.63 18.45 18.08 8.18 18.43 18.35 7.90 1 0 8.23 -999 ? O19 P6G A 502 >PHE.A 85 16.25 15.59 11.00 14.43 14.07 9.49 15.34 14.83 10.25 3 0 8.49 -999 ? O19 P6G A 502 >LEU.A 86 17.52 21.58 14.13 16.90 23.02 12.55 17.21 22.30 13.34 3 0 14.80 -999 ? O19 P6G A 502 >VAL.A 87 20.74 18.67 16.25 20.90 16.72 15.22 20.82 17.69 15.74 3 0 12.99 -999 ? C8 P6G A 502 >GLU.A 88 22.84 20.07 20.94 22.83 21.29 22.70 22.84 20.68 21.82 2 0 14.13 -999 ? MG MG A 402 >PRO.A 89 27.93 19.83 18.37 26.24 18.44 18.85 27.09 19.14 18.61 3 0 16.24 -999 ? C6 P6G A 502 >PRO.A 90 26.96 13.62 19.82 26.57 15.50 21.00 26.76 14.56 20.41 3 0 13.76 -999 ? C6 P6G A 502 >LYS.A 91 27.43 16.14 25.17 26.81 20.78 22.58 27.12 18.46 23.88 2 0 15.94 -999 ? MG MG A 402 >HIS.A 92 31.35 13.43 27.17 32.45 12.64 25.58 31.90 13.03 26.37 3 0 15.65 -999 ? MG MG A 402 >ALA.A 93 26.49 14.41 30.82 25.09 14.88 30.42 25.79 14.64 30.62 2 0 9.59 -999 ? MG MG A 402 >ALA.A 95 26.08 9.54 29.19 24.89 8.69 28.77 25.49 9.11 28.98 2 0 8.31 -999 ? MG MG A 402 >TYR^A 96 29.00 11.07 23.91 30.02 12.45 21.71 29.51 11.76 22.81 3 0 14.33 -999 ? MG MG A 402 >THR^A 97 23.91 12.17 24.63 22.52 11.82 26.29 23.21 12.00 25.46 2 0 6.63 -999 ? MG MG A 402 >PHE^A 98 22.36 13.71 19.72 21.92 11.94 17.60 22.14 12.82 18.66 3 0 10.56 -999 ? C6 P6G A 502 >TYR^A 99 17.85 15.19 23.91 18.52 14.38 26.49 18.19 14.79 25.20 3 0 6.16 -999 ? MG MG A 402 >VAL^A 100 16.33 15.24 18.25 16.44 13.93 16.46 16.38 14.59 17.36 3 0 12.41 -999 ? C8 P6G A 502 >GLU^A 101 12.94 18.76 18.44 11.78 19.07 20.10 12.36 18.92 19.27 2 0 13.56 -999 ? MG MG A 402 >ALA^A 102 11.31 13.53 15.59 11.22 12.14 16.18 11.27 12.84 15.88 2 0 13.29 -999 ? C8 P6G A 502 >PRO.A 103 10.49 13.07 11.28 9.34 13.50 13.18 9.92 13.29 12.23 3 0 12.59 -999 ? O19 P6G A 502 >GLY.A 104 5.31 12.95 14.40 5.79 13.53 14.68 5.55 13.24 14.54 1 0 17.33 -999 ? O19 P6G A 502 >GLY.A 105 5.99 15.28 17.34 6.28 14.58 17.45 6.13 14.93 17.39 1 0 16.75 -999 ? MG MG A 402 >PHE^A 106 8.12 11.12 19.41 9.06 9.23 17.58 8.59 10.18 18.50 3 0 13.44 -999 ? MG MG A 402 >THR^A 107 11.70 13.82 21.20 12.52 15.45 22.34 12.11 14.64 21.77 2 0 9.54 -999 ? MG MG A 402 >ILE^A 108 14.43 10.35 19.44 14.39 9.24 18.52 14.41 9.80 18.98 3 0 10.47 -999 ? MG MG A 402 >GLU^A 109 18.57 10.35 25.15 18.34 9.47 27.05 18.45 9.91 26.10 2 0 -2.78 -999 ? MG MG A 402s >VAL^A 110 20.51 9.05 21.43 20.76 8.96 19.23 20.63 9.01 20.33 3 0 9.74 -999 ? MG MG A 402 >MET?A 111 23.26 8.09 23.87 20.24 6.76 25.02 21.75 7.42 24.44 2 0 6.48 -999 ? MG MG A 402 >CYH^A 112 26.13 5.88 24.94 28.38 4.34 24.38 27.26 5.11 24.66 2 0 13.42 -999 ? C3 P6G A 502 >MET?B 1 1.82 2.55 -17.75 -1.30 0.93 -16.61 0.26 1.74 -17.18 2 0 24.13 -999 ? MG MG B 401 >GLY.B 2 4.88 0.66 -19.01 4.43 0.45 -18.37 4.66 0.56 -18.69 1 0 18.21 -999 ? MG MG B 401 >ILE.B 3 8.74 -1.23 -16.84 9.87 -1.99 -17.28 9.30 -1.61 -17.06 3 0 13.80 -999 ? MG MG B 401 >LYS.B 4 5.92 -0.88 -12.97 5.07 3.71 -14.93 5.50 1.42 -13.95 2 0 17.99 -999 ? MG MG B 401 >HIS^B 5 5.82 -6.28 -10.45 6.08 -7.88 -9.12 5.95 -7.08 -9.79 3 0 -19.66 -999 ? MG MG B 401s >LEU^B 6 11.35 -5.54 -10.55 12.56 -4.61 -12.10 11.95 -5.07 -11.32 3 0 13.24 -999 ? MG MG B 401 >ASN^B 7 9.00 -10.65 -9.07 8.96 -11.98 -7.39 8.98 -11.32 -8.23 2 0 20.78 -999 ? MG MG B 401 >LEU^B 8 14.28 -8.78 -6.94 15.58 -7.46 -8.02 14.93 -8.12 -7.48 3 0 14.68 -999 ? MG MG B 401 >THR^B 9 14.33 -13.42 -6.20 14.05 -15.32 -7.16 14.19 -14.37 -6.68 2 0 20.45 -999 ? MG MG B 401 >VAL^B 10 16.81 -13.01 -3.35 16.07 -11.06 -2.61 16.44 -12.04 -2.98 3 0 19.40 -999 ? MG MG B 401 >ALA.B 11 18.75 -15.05 -0.85 20.28 -15.02 -0.79 19.51 -15.03 -0.82 2 0 20.36 -999 ? O1 P6G A 502 >ASP~B 12 18.59 -12.85 3.05 18.11 -12.44 5.09 18.35 -12.65 4.07 2 0 16.04 -999 ? O1 P6G A 502 >VAL~B 13 14.22 -11.07 2.00 12.15 -11.52 1.39 13.18 -11.29 1.70 3 0 19.13 -999 ? O1 P6G A 502 >VAL~B 14 14.61 -9.52 5.45 14.12 -10.24 7.47 14.36 -9.88 6.46 3 0 15.55 -999 ? O1 P6G A 502 >ALA~B 15 18.18 -8.30 4.74 19.40 -9.20 4.59 18.79 -8.75 4.67 2 0 13.10 -999 ? O1 P6G A 502 >ALA~B 16 17.32 -6.98 1.27 16.86 -7.79 0.08 17.09 -7.38 0.68 2 0 15.32 -999 ? C12 P6G A 502 >ARG~B 17 11.01 -5.40 4.82 8.76 -4.89 6.85 9.89 -5.15 5.83 2 0 16.44 -999 ? C11 P6G A 502 >GLU~B 18 17.82 -5.09 6.62 18.45 -6.01 8.45 18.13 -5.55 7.54 2 0 9.61 -999 ? O1 P6G A 502 >PHE~B 19 20.86 -2.72 1.39 22.98 -1.61 -0.11 21.92 -2.16 0.64 3 0 9.13 -999 ? C12 P6G A 502 >LEU~B 20 15.42 -1.59 -0.23 15.88 -2.58 -2.11 15.65 -2.08 -1.17 3 0 11.67 -999 ? C12 P6G A 502 >GLU~B 21 12.69 -0.44 4.27 11.75 -1.64 5.72 12.22 -1.04 4.99 2 0 12.06 -999 ? C11 P6G A 502 >LYS~B 22 17.81 2.36 5.05 22.72 1.48 9.03 20.26 1.92 7.04 2 0 -2.66 -999 ? O1 P6G A 502s >TYR~B 23 21.81 2.22 2.59 23.44 1.48 4.74 22.62 1.85 3.66 3 0 -4.38 -999 ? C12 P6G A 502s >PHE~B 24 18.63 2.67 -2.22 21.33 2.30 -2.82 19.98 2.48 -2.52 3 0 7.56 -999 ? C14 P6G A 502 >GLY~B 25 13.99 5.00 1.17 14.01 4.39 0.68 14.00 4.70 0.93 1 0 7.20 -999 ? C15 P6G A 502 >LEU.B 26 12.01 1.03 -0.91 12.45 0.99 -3.05 12.23 1.01 -1.98 3 0 11.77 -999 ? C15 P6G A 502 >THR^B 27 8.60 1.45 1.93 6.63 2.34 2.21 7.61 1.89 2.07 2 0 14.86 -999 ? C15 P6G A 502 >CYH^B 28 7.13 -1.96 2.65 7.18 -4.59 3.53 7.16 -3.28 3.09 2 0 17.67 -999 ? C11 P6G A 502 >SER^B 29 3.43 -2.37 1.98 3.22 -2.53 -0.41 3.32 -2.45 0.78 2 0 20.40 -999 ? C15 P6G A 502 >GLY^B 30 3.26 -6.07 2.87 4.02 -5.95 2.68 3.64 -6.01 2.78 1 0 21.79 -999 ? C11 P6G A 502 >THR^B 31 4.98 -9.35 3.73 6.05 -8.62 5.51 5.52 -8.99 4.62 2 0 20.95 -999 ? C11 P6G A 502 >ARG^B 32 1.81 -13.19 1.79 -0.80 -12.15 0.51 0.51 -12.67 1.15 2 0 28.98 -999 ? C11 P6G A 502 >GLY.B 33 6.76 -14.08 6.74 6.87 -13.55 6.07 6.82 -13.81 6.41 1 0 23.67 -999 ? O1 P6G A 502 >ASN.B 34 11.54 -14.52 6.39 11.82 -16.65 6.36 11.68 -15.58 6.37 2 0 22.23 -999 ? O1 P6G A 502 >ALA.B 35 9.39 -15.40 2.10 8.32 -16.47 1.96 8.85 -15.94 2.03 2 0 25.48 -999 ? O1 P6G A 502 >PHE^B 36 6.11 -12.05 -1.18 5.04 -10.72 -3.41 5.57 -11.38 -2.30 3 0 24.70 -999 ? C12 P6G A 502 >ALA^B 37 8.06 -8.46 0.84 9.31 -7.94 1.55 8.69 -8.20 1.19 2 0 18.77 -999 ? C11 P6G A 502 >VAL^B 38 6.36 -5.85 -1.30 4.35 -6.02 -2.14 5.35 -5.93 -1.72 3 0 21.06 -999 ? C15 P6G A 502 >MET?B 39 8.40 -2.65 -1.63 10.33 -3.84 0.93 9.37 -3.25 -0.35 2 0 15.47 -999 ? C11 P6G A 502 >ARG^B 40 3.30 0.32 -2.52 0.92 -1.09 -3.85 2.11 -0.39 -3.19 2 0 22.42 -999 ? C15 P6G A 502 >ASP.B 41 9.76 4.07 -5.36 8.97 4.09 -7.34 9.36 4.08 -6.35 2 0 15.60 -999 ? C15 P6G A 502 >ASN.B 42 7.57 8.61 -4.33 7.99 9.16 -2.32 7.78 8.88 -3.33 2 0 11.61 -999 ? O19 P6G A 502 >ASP.B 43 6.85 7.07 -9.16 7.57 9.02 -9.03 7.21 8.04 -9.09 2 0 16.02 -999 ? O19 P6G A 502 >GLY.B 44 4.01 3.51 -7.59 4.77 3.53 -7.83 4.39 3.52 -7.71 1 0 19.40 -999 ? O19 P6G A 502 >PHE.B 45 8.91 0.50 -9.97 10.14 -1.51 -11.49 9.53 -0.51 -10.73 3 0 14.34 -999 ? MG MG B 401 >ILE^B 46 5.14 -3.00 -7.25 4.42 -2.65 -6.11 4.78 -2.83 -6.68 3 0 20.62 -999 ? MG MG B 401 >LEU^B 47 10.77 -3.35 -5.71 12.40 -4.83 -5.69 11.59 -4.09 -5.70 3 0 16.00 -999 ? MG MG B 401 >THR^B 48 8.67 -7.47 -4.71 6.93 -8.23 -5.73 7.80 -7.85 -5.22 2 0 20.99 -999 ? MG MG B 401 >LEU^B 49 12.10 -8.91 -1.70 13.45 -7.23 -1.61 12.77 -8.07 -1.65 3 0 17.82 -999 ? C12 P6G A 502 >MET?B 50 10.96 -13.25 -2.97 8.48 -15.52 -5.67 9.72 -14.38 -4.32 2 0 24.11 -999 ? MG MG B 401 >LYS^B 51 13.03 -15.91 -1.19 11.49 -19.12 3.42 12.26 -17.52 1.11 2 0 25.15 -999 ? O1 P6G A 502 >GLY.B 52 14.52 -18.91 -2.95 15.01 -18.35 -3.10 14.76 -18.63 -3.03 1 0 25.12 -999 ? MG MG B 401 >LYS.B 53 18.05 -18.74 -4.40 20.06 -14.54 -5.85 19.05 -16.64 -5.13 2 0 18.67 -999 ? MG MG B 401 >GLU.B 54 18.42 -23.29 -8.47 17.86 -25.01 -7.34 18.14 -24.15 -7.90 2 0 27.78 -999 ? MG MG B 401 >VAL.B 55 21.14 -19.01 -9.19 19.99 -19.54 -11.03 20.57 -19.27 -10.11 3 0 21.15 -999 ? MG MG B 401 >GLN.B 56 25.53 -16.56 -9.02 26.05 -18.22 -10.26 25.79 -17.39 -9.64 2 0 20.23 -999 ? MG MG B 401 >TYR.B 57 20.12 -11.49 -10.31 17.60 -11.64 -9.14 18.86 -11.57 -9.73 3 0 14.51 -999 ? MG MG B 401 >PRO.B 58 21.83 -12.46 -15.88 23.33 -12.31 -14.22 22.58 -12.39 -15.05 3 0 13.36 -999 ? MG MG B 401 >LYS.B 59 26.85 -10.02 -13.67 30.59 -9.67 -17.69 28.72 -9.84 -15.68 2 0 13.27 -999 ? MG MG B 401 >THR.B 60 25.76 -6.94 -15.65 26.32 -7.30 -17.71 26.04 -7.12 -16.68 2 0 9.13 -999 ? MG MG B 401 >PHE.B 61 20.10 -8.04 -13.26 17.59 -7.52 -12.12 18.84 -7.78 -12.69 3 0 10.12 -999 ? MG MG B 401 >HIS^B 62 22.92 -2.37 -13.13 23.59 -1.37 -14.85 23.25 -1.87 -13.99 3 0 -3.44 -999 ? MG MG B 401s >VAL^B 63 18.50 -1.95 -10.72 16.81 -2.80 -9.68 17.66 -2.37 -10.20 3 0 8.39 -999 ? MG MG B 401 >GLY^B 64 19.03 1.85 -10.89 18.31 1.63 -10.58 18.67 1.74 -10.73 1 0 6.37 -999 ? MG MG B 401 >PHE^B 65 17.50 2.72 -6.35 16.08 0.44 -5.53 16.79 1.58 -5.94 3 0 11.43 -999 ? C15 P6G A 502 >PRO^B 66 16.51 7.76 -10.68 18.29 7.28 -9.40 17.40 7.52 -10.04 3 0 10.35 -999 ? MG MG B 401 >GLN.B 67 21.00 9.10 -5.82 19.44 8.38 -4.54 20.22 8.74 -5.18 2 0 7.05 -999 ? O16 P6G A 502 >GLU.B 68 16.33 14.74 -6.11 15.19 15.07 -4.35 15.76 14.91 -5.23 2 0 8.19 -999 ? O19 P6G A 502 >SER~B 69 22.27 15.62 -7.06 22.36 16.02 -4.67 22.32 15.82 -5.86 2 0 8.68 -999 ? C18 P6G A 502 >GLU~B 70 26.72 15.03 -9.47 28.36 15.47 -10.71 27.54 15.25 -10.09 2 0 16.19 -999 ? O16 P6G A 502 >GLU~B 71 25.78 16.66 -1.30 25.35 18.54 -0.44 25.57 17.60 -0.87 2 0 9.38 -999 ? C18 P6G A 502 >GLN~B 72 21.02 13.88 -2.41 20.95 13.30 -0.35 20.99 13.59 -1.38 2 0 -3.43 -999 ? C18 P6G A 502s >VAL~B 73 25.18 10.11 -4.72 25.50 9.65 -6.87 25.34 9.88 -5.79 3 0 9.36 -999 ? O16 P6G A 502 >ASP~B 74 29.01 12.24 -2.59 30.31 12.63 -4.25 29.66 12.44 -3.42 2 0 12.04 -999 ? O16 P6G A 502 >LYS~B 75 26.32 10.73 0.56 22.20 14.41 2.96 24.26 12.57 1.76 2 0 -3.86 -999 ? C18 P6G A 502s >ILE~B 76 23.92 6.84 -1.22 22.65 6.46 -1.67 23.28 6.65 -1.44 3 0 4.88 -999 ? C14 P6G A 502 >ASN~B 77 29.24 6.75 -2.41 31.01 5.66 -2.88 30.12 6.21 -2.65 2 0 11.42 -999 ? C14 P6G A 502 >GLN~B 78 31.07 9.08 3.60 33.11 8.51 3.34 32.09 8.80 3.47 2 0 11.79 -999 ? C14 P6G A 502 >ARG~B 79 24.54 8.40 4.89 22.98 10.90 5.73 23.76 9.65 5.31 2 0 -3.99 -999 ? C17 P6G A 502s >LEU~B 80 27.28 2.22 1.03 25.37 1.61 0.14 26.32 1.92 0.59 3 0 7.46 -999 ? C12 P6G A 502 >LYS~B 81 31.38 2.53 2.83 35.68 3.55 -1.11 33.53 3.04 0.86 2 0 15.39 -999 ? C14 P6G A 502 >GLU~B 82 31.44 6.07 6.74 30.58 7.90 7.35 31.01 6.99 7.05 2 0 8.39 -999 ? C3 P6G A 502 >ASP~B 83 27.10 1.12 6.91 26.35 2.92 7.75 26.73 2.02 7.33 2 0 -3.46 -999 ? C2 P6G A 502s >GLY.B 84 30.77 -1.92 5.85 30.33 -1.58 5.30 30.55 -1.75 5.57 1 0 8.39 -999 ? C2 P6G A 502 >PHE.B 85 27.04 -2.26 2.49 24.91 -3.22 4.02 25.97 -2.74 3.26 3 0 8.75 -999 ? O1 P6G A 502 >LEU.B 86 32.37 -4.07 -1.27 34.18 -3.98 -2.57 33.28 -4.02 -1.92 3 0 16.27 -999 ? C2 P6G A 502 >VAL.B 87 31.98 0.40 -2.76 30.43 1.55 -1.62 31.20 0.98 -2.19 3 0 12.82 -999 ? C12 P6G A 502 >GLU.B 88 34.35 1.97 -7.32 35.44 1.16 -8.98 34.89 1.57 -8.15 2 0 14.40 -999 ? MG MG B 401 >PRO.B 89 36.55 6.25 -4.98 34.48 5.55 -5.40 35.51 5.90 -5.19 3 0 16.40 -999 ? C14 P6G A 502 >PRO.B 90 30.53 8.35 -6.14 31.96 7.17 -7.45 31.25 7.76 -6.79 3 0 13.89 -999 ? C14 P6G A 502 >LYS.B 91 32.73 8.00 -11.61 35.55 2.57 -13.01 34.14 5.28 -12.31 2 0 13.16 -999 ? MG MG B 401 >HIS.B 92 32.17 12.92 -12.84 31.67 14.04 -11.14 31.92 13.48 -11.99 3 0 15.98 -999 ? MG MG B 401 >ALA.B 93 30.22 9.64 -17.32 29.47 8.35 -17.62 29.84 9.00 -17.47 2 0 10.10 -999 ? MG MG B 401 >ALA.B 95 25.99 10.17 -15.28 24.76 9.33 -14.95 25.37 9.75 -15.11 2 0 8.67 -999 ? MG MG B 401 >TYR^B 96 28.70 11.56 -9.87 30.60 11.66 -7.82 29.65 11.61 -8.84 3 0 14.46 -999 ? O16 P6G A 502 >THR^B 97 27.50 6.68 -10.95 26.60 5.60 -12.65 27.05 6.14 -11.80 2 0 6.83 -999 ? MG MG B 401 >PHE^B 98 28.26 4.38 -6.13 26.45 4.69 -3.98 27.35 4.54 -5.06 3 0 10.43 -999 ? C14 P6G A 502 >TYR^B 99 27.56 -0.19 -10.44 27.10 0.85 -13.00 27.33 0.33 -11.72 3 0 6.19 -999 ? MG MG B 401 >VAL^B 100 26.80 -1.74 -4.80 25.75 -1.07 -2.95 26.28 -1.41 -3.87 3 0 12.24 -999 ? C14 P6G A 502 >GLU^B 101 28.03 -6.39 -5.02 28.79 -8.21 -5.78 28.41 -7.30 -5.40 2 0 14.90 -999 ? MG MG B 401 >ALA^B 102 22.66 -5.44 -2.18 21.28 -5.09 -2.69 21.97 -5.26 -2.43 2 0 13.34 -999 ? C12 P6G A 502 >PRO.B 103 22.47 -6.30 2.17 22.29 -7.40 0.22 22.38 -6.85 1.20 3 0 12.75 -999 ? O1 P6G A 502 >GLY.B 104 20.02 -10.69 -1.12 20.81 -10.58 -1.36 20.42 -10.63 -1.24 1 0 17.44 -999 ? O1 P6G A 502 >GLY.B 105 22.32 -10.88 -4.13 21.76 -10.34 -4.24 22.04 -10.61 -4.19 1 0 16.70 -999 ? MG MG B 401 >PHE^B 106 19.31 -7.18 -6.25 17.90 -5.53 -4.46 18.60 -6.35 -5.35 3 0 13.51 -999 ? MG MG B 401 >THR^B 107 23.43 -5.15 -7.94 25.33 -5.10 -8.95 24.38 -5.12 -8.44 2 0 9.56 -999 ? MG MG B 401 >ILE^B 108 21.63 -1.15 -6.05 20.63 -0.72 -5.12 21.13 -0.94 -5.59 3 0 10.64 -999 ? MG MG B 401 >GLU^B 109 23.41 2.59 -11.78 22.48 2.84 -13.64 22.94 2.71 -12.71 2 0 -2.99 -999 ? MG MG B 401s >VAL^B 110 23.18 4.79 -7.84 23.27 4.87 -5.64 23.22 4.83 -6.74 3 0 9.97 -999 ? MG MG B 401 >MET?B 111 23.44 7.83 -10.11 20.97 5.68 -11.39 22.21 6.76 -10.75 2 0 6.81 -999 ? MG MG B 401 >CYH^B 112 22.77 11.46 -10.95 22.53 14.18 -10.36 22.65 12.82 -10.66 2 0 13.28 -999 ? C18 P6G A 502