REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 25-MAY-05 1ZSW COMPND GLYOXALASE FAMILY PROTEIN; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: METALLO PROTEIN; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS CEREUS; SOURCE 3 ORGANISM_TAXID: 226900; SOURCE 4 STRAIN: ATCC 14579; SOURCE 5 GENE: AAP08011; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21-DE3; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PMCSG7 AUTHOR G.MINASOV,L.SHUVALOVA,J.S.BRUNZELLE,F.R.COLLART,W.F.ANDERSON,MIDWEST AUTHOR 2 CENTER FOR STRUCTURAL GENOMICS (MCSG) HET ZN A 315 1 HET BME A 316 8 SITE 1 AC1 4 HIS A 9 HIS A 222 GLU A 270 BME A 316 SITE 1 AC2 11 HIS A 9 SER A 11 HIS A 46 PHE A 48 >VAL.A -13 27.50 11.47 41.08 29.22 10.80 39.88 28.36 11.14 40.48 3 0 48.59 -999 ? ZN ZN A 315 >ASP.A -12 26.20 16.12 40.43 25.03 16.54 42.17 25.62 16.33 41.30 2 0 43.36 -999 ? ZN ZN A 315 >LEU.A -11 24.97 12.41 35.86 26.33 10.76 36.03 25.65 11.58 35.94 3 0 45.33 -999 ? ZN ZN A 315 >GLY.A -10 22.61 16.29 35.18 23.24 16.63 35.53 22.93 16.46 35.36 1 0 39.87 -999 ? ZN ZN A 315 >THR.A -9 21.94 20.03 35.25 20.06 20.09 34.19 21.00 20.06 34.72 2 0 35.37 -999 ? ZN ZN A 315 >GLU.A -8 22.37 18.14 40.04 23.02 16.72 38.59 22.69 17.43 39.32 2 0 40.68 -999 ? ZN ZN A 315 >ASN.A -7 26.78 22.60 38.81 28.04 24.24 39.49 27.41 23.42 39.15 2 0 41.00 -999 ? ZN ZN A 315 >LEU.A -6 23.31 24.46 34.42 23.98 23.59 32.58 23.65 24.02 33.50 3 0 35.98 -999 ? ZN ZN A 315 >TYR.A -5 24.16 31.25 35.62 23.27 33.92 35.87 23.71 32.58 35.74 3 0 33.13 -999 ? ZN ZN A 315 >PHE.A -4 18.86 27.89 34.48 18.91 25.24 33.53 18.88 26.57 34.01 3 0 30.77 -999 ? ZN ZN A 315 >GLN.A -3 17.90 34.73 33.10 17.68 36.42 31.80 17.79 35.58 32.45 2 0 25.66 -999 ? ZN ZN A 315 >SER.A -2 15.74 33.28 36.78 14.06 33.35 35.04 14.90 33.31 35.91 2 0 23.92 -999 ? ZN ZN A 315 >ASN.A -1 13.29 30.23 39.52 14.88 30.18 40.95 14.09 30.21 40.24 2 0 28.14 -999 ? ZN ZN A 315 >ALA.A 0 11.33 30.90 35.18 11.24 32.10 34.23 11.29 31.50 34.70 2 0 21.74 -999 ? ZN ZN A 315 >MET.A 1 10.40 27.53 33.70 12.03 25.90 35.98 11.22 26.71 34.84 2 0 26.22 -999 ? ZN ZN A 315 >TYR.A 2 6.97 27.47 30.63 5.87 25.02 31.42 6.42 26.24 31.03 3 0 20.80 -999 ? S2 ABME A 316 >GLU.A 3 12.03 30.96 26.67 12.98 31.09 24.80 12.51 31.02 25.74 2 0 22.96 -999 ? ZN ZN A 315 >ILE.A 4 7.27 35.73 28.37 5.85 35.68 28.84 6.56 35.71 28.60 3 0 14.98 -999 ? ZN ZN A 315 >LYS.A 5 7.48 35.22 23.59 8.06 31.68 19.01 7.77 33.45 21.30 2 0 20.23 -999 ? ZN ZN A 315 >GLY.A 6 6.22 38.80 23.67 5.69 38.33 24.12 5.95 38.56 23.89 1 0 14.24 -999 ? ZN ZN A 315 >HIS^A 7 4.23 43.38 24.33 5.79 44.51 25.18 5.01 43.94 24.76 3 0 12.63 -999 ? ZN ZN A 315 >HIS^A 8 -1.99 37.79 23.92 -3.63 36.71 23.17 -2.81 37.25 23.55 3 0 7.56 -999 ? ZN ZN A 315 >HIS^A 9 -4.59 41.78 24.26 -5.60 40.93 25.91 -5.09 41.36 25.09 3 0 3.36 -999 ? ZN ZN A 315s >ILE^A 10 -1.78 46.97 24.67 -1.00 48.07 24.54 -1.39 47.52 24.61 3 0 8.62 -999 ? ZN ZN A 315 >SER^A 11 -6.37 47.40 25.87 -7.24 45.19 25.84 -6.80 46.30 25.86 2 0 -2.82 -999 ? S2 BBME A 316s >MET^A 12 -7.52 51.04 26.15 -4.54 50.39 24.53 -6.03 50.72 25.34 2 0 8.81 -999 ? S2 BBME A 316 >VAL^A 13 -10.57 53.21 26.77 -11.47 53.55 28.74 -11.02 53.38 27.76 3 0 10.72 -999 ? S2 BBME A 316 >THR^A 14 -12.15 55.37 24.03 -12.80 54.95 21.97 -12.47 55.16 23.00 2 0 13.53 -999 ? S2 BBME A 316 >LYS.A 15 -15.05 57.81 24.34 -17.58 61.74 27.32 -16.31 59.78 25.83 2 0 20.77 -999 ? S2 BBME A 316 >ASN~A 16 -16.08 58.88 20.11 -17.45 59.22 18.50 -16.76 59.05 19.31 2 0 20.20 -999 ? S2 BBME A 316 >ALA~A 17 -16.10 54.31 18.58 -17.08 53.12 18.69 -16.59 53.72 18.64 2 0 15.41 -999 ? S2 BBME A 316 >ASN~A 18 -17.85 57.13 14.94 -19.82 56.28 14.95 -18.84 56.71 14.94 2 0 20.96 -999 ? S2 BBME A 316 >GLU~A 19 -12.08 59.96 16.98 -11.87 61.38 18.52 -11.98 60.67 17.75 2 0 20.41 -999 ? S2 BBME A 316 >ASN~A 20 -12.04 54.66 18.46 -10.62 53.17 18.98 -11.33 53.92 18.72 2 0 12.96 -999 ? S2 BBME A 316 >ASN~A 21 -13.89 52.81 13.84 -13.95 51.59 12.07 -13.92 52.20 12.95 2 0 17.63 -999 ? O1 ABME A 316 >HIS~A 22 -11.44 58.18 10.55 -10.55 59.10 8.89 -10.99 58.64 9.72 3 0 23.25 -999 ? S2 BBME A 316 >PHE~A 23 -6.44 57.48 15.02 -3.77 58.23 15.41 -5.10 57.85 15.22 3 0 19.17 -999 ? S2 BBME A 316 >TYR~A 24 -6.71 52.79 16.37 -5.59 54.42 18.35 -6.15 53.61 17.36 3 0 14.42 -999 ? S2 BBME A 316 >LYS~A 25 -8.39 51.47 10.70 -12.71 51.35 8.01 -10.55 51.41 9.35 2 0 20.56 -999 ? O1 ABME A 316 >ASN~A 26 -9.57 55.29 7.94 -11.32 54.15 7.54 -10.45 54.72 7.74 2 0 22.37 -999 ? S2 BBME A 316 >VAL.A 27 -5.41 56.41 9.37 -5.39 58.40 10.30 -5.40 57.41 9.84 3 0 22.48 -999 ? S2 BBME A 316 >LEU.A 28 -3.22 53.33 12.38 -2.10 54.48 13.76 -2.66 53.91 13.07 3 0 18.53 -999 ? S2 BBME A 316 >GLY.A 29 -4.27 51.10 8.35 -4.33 50.95 9.11 -4.30 51.03 8.73 1 0 20.60 -999 ? S2 BBME A 316 >LEU.A 30 -4.82 48.39 12.39 -3.04 48.72 13.56 -3.93 48.55 12.97 3 0 15.61 -999 ? S2 BBME A 316 >ARG^A 31 -8.41 42.12 9.02 -9.92 39.90 7.50 -9.17 41.01 8.26 2 0 17.77 -999 ? O1 ABME A 316 >ARG^A 32 -13.95 47.23 13.75 -15.92 47.74 11.42 -14.94 47.48 12.58 2 0 16.47 -999 ? O1 ABME A 316 >VAL^A 33 -10.36 42.15 13.48 -8.25 41.88 14.12 -9.30 42.02 13.80 3 0 11.69 -999 ? O1 ABME A 316 >LYS^A 34 -13.27 42.03 15.93 -14.33 36.78 15.66 -13.80 39.40 15.80 2 0 10.71 -999 ? O1 ABME A 316 >MET^A 35 -16.27 44.15 16.70 -18.78 46.69 14.60 -17.53 45.42 15.65 2 0 14.67 -999 ? O1 ABME A 316 >THR^A 36 -17.81 42.81 19.93 -16.84 41.21 21.08 -17.33 42.01 20.50 2 0 7.24 -999 ? O1 ABME A 316 >VAL^A 37 -18.89 43.81 23.46 -21.05 43.29 23.42 -19.97 43.56 23.44 3 0 9.74 -999 ? O1 ABME A 316 >ASN^A 38 -17.19 45.02 27.79 -16.14 44.78 29.65 -16.66 44.90 28.72 2 0 6.47 -999 ? C1 BBME A 316 >GLN.A 39 -16.55 38.69 26.49 -15.04 37.17 26.31 -15.80 37.93 26.40 2 0 4.98 -999 ? C1 ABME A 316 >ASP.A 40 -16.90 42.07 32.47 -15.39 40.55 32.61 -16.14 41.31 32.54 2 0 6.77 -999 ? C1 BBME A 316 >ASP^A 41 -20.06 45.71 30.98 -21.51 47.29 30.88 -20.79 46.50 30.93 2 0 12.48 -999 ? C1 BBME A 316 >PRO^A 42 -23.09 41.66 28.32 -22.22 43.66 27.82 -22.65 42.66 28.07 3 0 11.79 -999 ? C1 BBME A 316 >SER^A 43 -23.65 47.31 26.89 -23.35 48.60 28.93 -23.50 47.96 27.91 2 0 14.35 -999 ? C1 BBME A 316 >MET^A 44 -20.15 48.49 25.96 -16.98 49.02 28.52 -18.56 48.76 27.24 2 0 9.68 -999 ? C1 BBME A 316 >TYR^A 45 -19.38 49.06 20.32 -21.26 49.04 18.25 -20.32 49.05 19.28 3 0 14.14 -999 ? O1 ABME A 316 >HIS^A 46 -13.50 44.81 23.88 -11.57 44.24 24.49 -12.53 44.52 24.18 3 0 -4.67 -999 ? O1 ABME A 316s >LEU^A 47 -13.34 48.21 18.59 -15.21 49.15 18.09 -14.27 48.68 18.34 3 0 11.38 -999 ? O1 ABME A 316 >PHE^A 48 -10.79 43.05 19.67 -11.73 42.22 22.16 -11.26 42.64 20.92 3 0 -4.94 -999 ? O1 ABME A 316s >TYR^A 49 -8.41 48.52 15.68 -10.71 50.11 15.99 -9.56 49.31 15.83 3 0 12.65 -999 ? S2 BBME A 316 >GLY^A 50 -4.43 44.26 14.42 -4.89 44.45 13.74 -4.66 44.35 14.08 1 0 13.11 -999 ? S2 BBME A 316 >ASP.A 51 -1.59 41.61 11.62 -1.78 39.65 12.40 -1.68 40.63 12.01 2 0 15.80 -999 ? O1 ABME A 316 >LYS.A 52 -4.69 40.17 8.97 -5.66 37.78 4.11 -5.18 38.97 6.54 2 0 21.92 -999 ? O1 ABME A 316 >THR.A 53 -5.93 37.75 11.67 -4.71 36.00 11.28 -5.32 36.88 11.48 2 0 15.87 -999 ? O1 ABME A 316 >GLY.A 54 -5.50 39.83 14.80 -5.04 39.17 14.53 -5.27 39.50 14.67 1 0 11.79 -999 ? O1 ABME A 316 >SER.A 55 -2.59 37.59 15.78 -0.66 38.10 14.51 -1.63 37.84 15.15 2 0 15.04 -999 ? O1 ABME A 316 >PRO.A 56 -1.68 35.53 19.57 -1.32 37.56 18.66 -1.50 36.54 19.12 3 0 11.58 -999 ? ZN ZN A 315 >GLY.A 57 1.36 40.72 19.38 0.61 40.85 19.09 0.99 40.78 19.23 1 0 11.95 -999 ? ZN ZN A 315 >THR.A 58 -0.62 42.88 16.95 -0.94 41.55 15.23 -0.78 42.21 16.09 2 0 13.96 -999 ? ZN ZN A 315 >GLU^A 59 -6.03 42.74 20.15 -6.83 41.33 21.54 -6.43 42.03 20.85 2 0 5.66 -999 ? O1 ABME A 316 >LEU^A 60 -4.63 48.22 19.25 -2.80 49.24 19.13 -3.72 48.73 19.19 3 0 10.74 -999 ? S2 BBME A 316 >SER^A 61 -8.31 46.86 21.69 -8.74 45.62 23.71 -8.53 46.24 22.70 2 0 4.03 -999 ? S2 BBME A 316 >PHE^A 62 -9.35 51.29 21.46 -6.86 52.32 20.73 -8.11 51.80 21.10 3 0 10.51 -999 ? S2 BBME A 316 >PHE^A 63 -13.03 48.06 27.03 -12.00 45.53 27.57 -12.52 46.80 27.30 3 0 5.42 -999 ? S2 BBME A 316 >GLU^A 64 -17.49 53.95 22.74 -19.17 54.06 21.42 -18.33 54.01 22.08 2 0 16.15 -999 ? S2 BBME A 316 >ILE.A 65 -16.47 54.21 28.48 -16.23 53.53 29.79 -16.35 53.87 29.14 3 0 13.52 -999 ? S2 BBME A 316 >PRO.A 66 -20.65 55.58 24.77 -19.14 56.62 26.05 -19.90 56.10 25.41 3 0 17.26 -999 ? C1 BBME A 316 >LEU.A 67 -20.70 59.13 30.07 -22.73 59.66 29.73 -21.71 59.39 29.90 3 0 20.99 -999 ? C1 BBME A 316 >VAL.A 68 -15.96 58.85 30.13 -14.12 57.84 29.51 -15.04 58.35 29.82 3 0 16.91 -999 ? S2 BBME A 316 >GLY.A 69 -13.91 61.95 31.05 -13.57 61.27 30.76 -13.74 61.61 30.91 1 0 20.15 -999 ? S2 BBME A 316 >ARG.A 70 -9.09 66.45 31.38 -6.07 66.93 31.71 -7.58 66.69 31.55 2 0 24.63 -999 ? S2 BBME A 316 >THR.A 71 -7.26 61.28 31.31 -6.04 59.61 30.68 -6.65 60.45 30.99 2 0 17.33 -999 ? S2 BBME A 316 >TYR.A 72 -6.96 64.52 35.17 -9.27 66.09 35.13 -8.11 65.31 35.15 3 0 23.89 -999 ? S2 BBME A 316 >ARG.A 73 -0.28 63.02 29.57 -0.17 63.34 26.50 -0.23 63.18 28.04 2 0 22.11 -999 ? S2 BBME A 316 >GLY.A 74 0.61 60.96 35.91 0.58 60.35 35.31 0.59 60.66 35.61 1 0 22.14 -999 ? ZN ZN A 315 >THR.A 75 2.48 57.99 37.30 3.83 57.81 38.99 3.16 57.90 38.14 2 0 22.35 -999 ? ZN ZN A 315 >ASN.A 76 1.04 54.22 39.49 2.56 54.07 40.98 1.80 54.15 40.24 2 0 20.41 -999 ? ZN ZN A 315 >ALA^A 77 0.18 53.84 34.60 -0.45 55.14 34.17 -0.13 54.49 34.38 2 0 16.17 -999 ? ZN ZN A 315 >ILE^A 78 0.22 50.94 30.67 0.00 49.64 30.32 0.11 50.29 30.50 3 0 11.41 -999 ? ZN ZN A 315 >THR^A 79 1.87 55.25 29.25 3.10 56.09 30.83 2.48 55.67 30.04 2 0 17.77 -999 ? ZN ZN A 315 >ARG^A 80 5.65 56.84 23.99 5.83 59.53 25.47 5.74 58.18 24.73 2 0 22.00 -999 ? ZN ZN A 315 >ILE^A 81 1.05 51.71 22.33 -0.22 51.03 22.22 0.41 51.37 22.28 3 0 13.20 -999 ? S2 BBME A 316 >GLY^A 82 5.37 51.15 20.63 4.63 50.73 20.64 5.00 50.94 20.64 1 0 17.09 -999 ? ZN ZN A 315 >LEU^A 83 3.24 50.58 16.50 1.21 50.50 17.20 2.23 50.54 16.85 3 0 16.59 -999 ? S2 BBME A 316 >LEU^A 84 7.55 46.88 14.92 8.89 46.13 16.47 8.22 46.50 15.70 3 0 20.03 -999 ? ZN ZN A 315 >VAL^A 85 7.42 49.50 11.19 6.90 51.64 11.26 7.16 50.57 11.22 3 0 23.48 -999 ? S2 BBME A 316 >PRO.A 86 7.86 47.31 7.56 9.28 48.25 9.03 8.57 47.78 8.30 3 0 25.66 -999 ? ZN ZN A 315 >SER~A 87 12.30 50.74 7.88 11.57 51.38 5.70 11.94 51.06 6.79 2 0 30.42 -999 ? ZN ZN A 315 >GLU~A 88 14.97 56.34 8.20 16.76 57.31 7.61 15.87 56.82 7.91 2 0 34.83 -999 ? ZN ZN A 315 >ASP~A 89 11.67 54.02 3.31 13.49 54.44 2.28 12.58 54.23 2.80 2 0 34.98 -999 ? S2 BBME A 316 >SER~A 90 8.45 53.78 6.62 8.56 51.30 6.56 8.51 52.54 6.59 2 0 27.85 -999 ? S2 BBME A 316 >LEU~A 91 10.22 56.76 10.15 10.49 55.82 12.10 10.35 56.29 11.12 3 0 28.03 -999 ? S2 BBME A 316 >HIS~A 92 11.56 59.54 5.88 13.33 60.25 6.74 12.44 59.90 6.31 3 0 33.94 -999 ? S2 BBME A 316 >TYR~A 93 4.32 55.76 4.28 1.60 55.26 3.86 2.96 55.51 4.07 3 0 28.42 -999 ? S2 BBME A 316 >TRP~A 94 4.60 54.43 8.97 0.65 54.41 9.15 2.63 54.42 9.06 3 0 23.93 -999 ? S2 BBME A 316 >LYS~A 95 5.44 61.45 8.89 7.77 66.12 10.26 6.60 63.78 9.57 2 0 32.87 -999 ? S2 BBME A 316 >GLU~A 96 3.94 62.74 2.99 4.47 61.89 1.12 4.20 62.31 2.05 2 0 34.47 -999 ? S2 BBME A 316 >ARG~A 97 -0.89 56.97 6.36 -3.47 56.49 4.76 -2.18 56.73 5.56 2 0 26.34 -999 ? S2 BBME A 316 >PHE~A 98 1.45 60.60 11.61 1.54 58.04 12.82 1.50 59.32 12.22 3 0 24.15 -999 ? S2 BBME A 316 >GLU~A 99 2.99 66.82 8.46 2.23 68.47 9.57 2.61 67.64 9.01 2 0 32.64 -999 ? S2 BBME A 316 >LYS~A 100 -2.01 64.73 5.78 -2.58 63.39 1.22 -2.30 64.06 3.50 2 0 33.26 -999 ? S2 BBME A 316 >PHE~A 101 -5.01 61.20 7.66 -6.00 59.67 5.56 -5.51 60.43 6.61 3 0 26.85 -999 ? S2 BBME A 316 >ASP.A 102 -4.74 67.13 11.10 -4.69 68.58 9.56 -4.71 67.86 10.33 2 0 31.11 -999 ? S2 BBME A 316 >VAL.A 103 -2.24 63.65 13.54 -2.12 61.47 13.40 -2.18 62.56 13.47 3 0 24.56 -999 ? S2 BBME A 316 >LYS^A 104 -0.16 65.02 16.40 1.65 67.56 21.03 0.74 66.29 18.72 2 0 27.30 -999 ? S2 BBME A 316 >HIS^A 105 3.61 64.05 13.36 3.62 65.46 11.81 3.61 64.75 12.59 3 0 28.77 -999 ? S2 BBME A 316 >SER.A 106 7.04 64.40 16.71 8.30 62.29 17.08 7.67 63.35 16.90 2 0 27.51 -999 ? S2 BBME A 316 >GLU.A 107 10.34 67.37 14.24 9.56 67.62 12.30 9.95 67.50 13.27 2 0 33.93 -999 ? S2 BBME A 316 >MET.A 108 12.24 61.91 13.72 10.72 60.83 11.29 11.48 61.37 12.50 2 0 30.60 -999 ? S2 BBME A 316 >THR^A 109 13.76 60.71 16.97 12.55 60.96 18.84 13.16 60.84 17.91 2 0 28.81 -999 ? ZN ZN A 315 >THR^A 110 15.04 57.68 18.93 17.01 57.16 19.67 16.02 57.42 19.30 2 0 29.66 -999 ? ZN ZN A 315 >TYR^A 111 10.77 55.27 22.40 9.43 54.50 24.72 10.10 54.89 23.56 3 0 21.97 -999 ? ZN ZN A 315 >ALA.A 112 14.54 52.80 23.42 13.43 51.76 23.72 13.98 52.28 23.57 2 0 23.12 -999 ? ZN ZN A 315 >ASN.A 113 18.43 51.68 21.78 19.30 52.38 23.61 18.86 52.03 22.69 2 0 28.70 -999 ? ZN ZN A 315 >ARG^A 114 13.60 49.13 18.14 13.73 47.56 20.73 13.66 48.35 19.44 2 0 22.69 -999 ? ZN ZN A 315 >PRO^A 115 16.25 53.91 13.74 15.08 54.56 15.55 15.67 54.24 14.64 3 0 29.03 -999 ? ZN ZN A 315 >ALA^A 116 11.30 56.39 16.04 11.27 56.29 17.57 11.29 56.34 16.80 2 0 25.48 -999 ? ZN ZN A 315 >LEU^A 117 7.86 58.81 13.98 7.07 60.47 12.76 7.46 59.64 13.37 3 0 26.81 -999 ? S2 BBME A 316 >GLN^A 118 7.93 59.96 20.15 7.65 59.18 22.10 7.79 59.57 21.13 2 0 23.43 -999 ? ZN ZN A 315 >PHE^A 119 1.64 58.50 16.34 0.84 55.83 16.07 1.24 57.17 16.20 3 0 20.30 -999 ? S2 BBME A 316 >GLU^A 120 0.26 62.06 21.51 0.02 63.52 23.04 0.14 62.79 22.27 2 0 22.65 -999 ? S2 BBME A 316 >ASP.A 121 -5.27 58.70 18.99 -6.02 58.24 20.89 -5.65 58.47 19.94 2 0 16.58 -999 ? S2 BBME A 316 >ALA.A 122 -7.12 62.67 19.49 -8.38 62.83 18.63 -7.75 62.75 19.06 2 0 21.47 -999 ? S2 BBME A 316 >GLU.A 123 -9.70 59.84 22.18 -11.06 58.35 22.71 -10.38 59.10 22.45 2 0 16.08 -999 ? S2 BBME A 316 >GLY.A 124 -4.27 61.79 24.25 -4.49 61.07 23.95 -4.38 61.43 24.10 1 0 19.51 -999 ? S2 BBME A 316 >LEU.A 125 -3.90 57.01 23.22 -3.41 54.90 23.53 -3.65 55.95 23.38 3 0 14.35 -999 ? S2 BBME A 316 >ARG^A 126 1.93 60.40 26.20 1.75 59.95 29.23 1.84 60.17 27.72 2 0 20.12 -999 ? S2 BBME A 316 >LEU^A 127 1.16 55.46 19.50 -0.98 55.00 19.50 0.09 55.23 19.50 3 0 16.75 -999 ? S2 BBME A 316 >VAL^A 128 5.53 55.60 18.95 7.48 55.31 20.03 6.50 55.46 19.49 3 0 20.92 -999 ? ZN ZN A 315 >LEU^A 129 6.24 54.66 14.26 4.33 54.71 13.27 5.28 54.69 13.77 3 0 22.40 -999 ? S2 BBME A 316 >LEU^A 130 9.78 51.24 17.20 9.60 51.81 19.28 9.69 51.53 18.24 3 0 21.57 -999 ? ZN ZN A 315 >VAL^A 131 12.03 50.75 13.22 13.15 51.67 11.61 12.59 51.21 12.41 3 0 26.64 -999 ? ZN ZN A 315 >SER.A 132 12.18 46.99 13.12 10.60 46.03 11.51 11.39 46.51 12.32 2 0 24.37 -999 ? ZN ZN A 315 >ASN.A 133 15.86 46.07 10.74 16.85 47.75 11.60 16.35 46.91 11.17 2 0 29.47 -999 ? ZN ZN A 315 >GLY.A 134 11.76 43.97 9.04 12.05 43.94 9.79 11.91 43.96 9.41 1 0 26.64 -999 ? ZN ZN A 315 >GLU.A 135 14.40 41.87 13.10 14.96 39.95 12.35 14.68 40.91 12.73 2 0 26.96 -999 ? ZN ZN A 315 >LYS.A 136 8.66 40.28 13.03 5.82 37.54 9.87 7.24 38.91 11.45 2 0 22.47 -999 ? ZN ZN A 315 >VAL.A 137 6.88 37.58 15.03 5.55 37.50 16.76 6.21 37.54 15.90 3 0 18.33 -999 ? ZN ZN A 315 >GLU.A 138 6.72 32.36 11.47 8.18 30.95 10.88 7.45 31.65 11.18 2 0 25.23 -999 ? ZN ZN A 315 >HIS.A 139 1.84 34.60 14.98 1.73 35.46 16.89 1.78 35.03 15.94 3 0 16.27 -999 ? ZN ZN A 315 >TRP.A 140 2.42 39.08 14.72 4.97 41.90 15.82 3.69 40.49 15.27 3 0 16.55 -999 ? ZN ZN A 315 >GLU.A 141 0.22 36.63 7.88 -1.30 35.22 7.51 -0.54 35.93 7.69 2 0 20.81 -999 ? O1 ABME A 316 >THR.A 142 0.16 42.34 6.62 1.93 42.85 5.44 1.04 42.59 6.03 2 0 23.77 -999 ? O1 ABME A 316 >TRP.A 143 -6.09 45.65 6.74 -8.34 42.68 5.54 -7.21 44.17 6.14 3 0 19.85 -999 ? O1 ABME A 316 >GLU.A 144 -5.76 41.47 1.17 -5.85 39.88 2.57 -5.80 40.67 1.87 2 0 23.23 -999 ? O1 ABME A 316 >LYS.A 145 -7.13 45.72 2.21 -11.09 42.16 0.00 -9.11 43.94 1.10 2 0 25.30 -999 ? O1 ABME A 316 >SER.A 146 -5.25 48.34 4.24 -3.52 49.22 5.67 -4.39 48.78 4.96 2 0 22.58 -999 ? S2 BBME A 316 >GLU.A 147 -7.04 53.28 3.82 -7.87 53.63 1.92 -7.46 53.46 2.87 2 0 27.02 -999 ? S2 BBME A 316 >VAL.A 148 -1.23 51.58 3.78 -0.39 52.10 5.77 -0.81 51.84 4.77 3 0 24.98 -999 ? S2 BBME A 316 >PRO~A 149 2.10 52.10 0.91 0.92 50.41 1.83 1.51 51.26 1.37 3 0 28.59 -999 ? S2 BBME A 316 >ALA~A 150 2.37 46.49 2.76 2.51 45.22 1.96 2.44 45.85 2.36 2 0 27.29 -999 ? S2 BBME A 316 >LYS~A 151 6.01 47.54 3.10 9.01 50.45 -1.49 7.51 49.00 0.81 2 0 34.17 -999 ? S2 BBME A 316 >HIS~A 152 5.90 52.23 3.92 7.44 52.73 2.58 6.67 52.48 3.25 3 0 29.65 -999 ? S2 BBME A 316 >GLN~A 153 0.46 47.87 6.13 -0.76 46.20 5.57 -0.15 47.03 5.85 2 0 22.84 -999 ? S2 BBME A 316 >ILE.A 154 1.42 49.22 12.18 1.00 50.03 13.15 1.21 49.63 12.66 3 0 18.47 -999 ? S2 BBME A 316 >GLN.A 155 5.95 45.24 10.73 8.01 45.11 10.99 6.98 45.17 10.86 2 0 22.79 -999 ? ZN ZN A 315 >GLY^A 156 2.67 44.74 15.61 3.33 45.35 15.53 3.00 45.05 15.57 1 0 15.84 -999 ? ZN ZN A 315 >MET^A 157 3.73 45.82 19.09 0.65 44.67 21.63 2.19 45.24 20.36 2 0 10.26 -999 ? ZN ZN A 315 >GLY^A 158 7.24 46.74 20.14 6.57 46.97 20.63 6.90 46.85 20.39 1 0 16.93 -999 ? ZN ZN A 315 >SER^A 159 8.29 48.57 23.33 10.34 49.61 22.56 9.31 49.09 22.95 2 0 19.76 -999 ? ZN ZN A 315 >VAL^A 160 5.49 49.23 25.85 3.58 48.13 26.07 4.54 48.68 25.96 3 0 13.59 -999 ? ZN ZN A 315 >GLU^A 161 6.94 54.38 28.83 6.82 56.31 28.01 6.88 55.34 28.42 2 0 20.05 -999 ? ZN ZN A 315 >LEU^A 162 5.53 50.32 32.84 4.53 48.45 32.24 5.03 49.38 32.54 3 0 15.03 -999 ? ZN ZN A 315 >THR^A 163 5.60 54.76 34.35 5.45 56.81 33.65 5.52 55.78 34.00 2 0 20.38 -999 ? ZN ZN A 315 >VAL^A 164 5.91 53.85 38.03 6.73 51.83 37.59 6.32 52.84 37.81 3 0 20.02 -999 ? ZN ZN A 315 >ARG.A 165 6.02 57.87 43.24 6.28 57.47 46.29 6.15 57.67 44.76 2 0 27.67 -999 ? ZN ZN A 315 >ARG~A 166 9.21 52.58 45.48 10.43 50.58 47.51 9.82 51.58 46.50 2 0 27.80 -999 ? ZN ZN A 315 >LEU~A 167 12.10 52.09 38.77 13.67 51.81 37.28 12.88 51.95 38.02 3 0 24.61 -999 ? ZN ZN A 315 >ASP~A 168 13.69 48.85 42.93 12.44 49.68 44.47 13.06 49.27 43.70 2 0 26.86 -999 ? ZN ZN A 315 >LYS~A 169 9.75 46.74 42.42 6.75 45.02 47.05 8.25 45.88 44.73 2 0 23.94 -999 ? ZN ZN A 315 >MET~A 170 8.69 46.62 38.76 6.48 46.29 36.33 7.58 46.45 37.54 2 0 16.64 -999 ? ZN ZN A 315 >ALA~A 171 12.14 45.42 37.70 13.47 46.17 37.97 12.81 45.80 37.84 2 0 23.34 -999 ? ZN ZN A 315 >SER~A 172 12.03 42.63 40.30 11.81 41.58 42.49 11.92 42.10 41.39 2 0 23.95 -999 ? ZN ZN A 315 >THR~A 173 8.65 41.46 38.99 6.56 42.07 39.19 7.61 41.76 39.09 2 0 17.79 -999 ? ZN ZN A 315 >LEU~A 174 10.15 42.54 34.52 8.60 43.75 33.58 9.37 43.14 34.05 3 0 17.66 -999 ? ZN ZN A 315 >THR~A 175 13.22 39.70 36.02 14.62 41.26 36.53 13.92 40.48 36.28 2 0 23.41 -999 ? ZN ZN A 315 >GLU~A 176 13.89 38.94 40.80 13.86 39.75 42.74 13.87 39.34 41.77 2 0 25.83 -999 ? ZN ZN A 315 >ILE~A 177 7.84 36.81 38.58 6.58 36.91 39.31 7.21 36.86 38.94 3 0 18.82 -999 ? ZN ZN A 315 >PHE.A 178 6.66 37.42 34.45 4.07 37.25 35.51 5.37 37.33 34.98 3 0 15.08 -999 ? ZN ZN A 315 >GLY.A 179 12.64 35.97 33.57 12.17 36.58 33.34 12.40 36.27 33.46 1 0 21.38 -999 ? ZN ZN A 315 >TYR.A 180 10.60 40.33 31.01 8.00 40.26 29.99 9.30 40.30 30.50 3 0 16.68 -999 ? ZN ZN A 315 >THR^A 181 16.28 40.22 30.43 17.62 39.48 28.93 16.95 39.85 29.68 2 0 24.84 -999 ? ZN ZN A 315 >GLU^A 182 18.00 45.15 33.73 18.40 45.14 35.81 18.20 45.14 34.77 2 0 26.92 -999 ? ZN ZN A 315 >VAL^A 183 18.88 45.52 28.85 18.10 45.89 26.85 18.49 45.71 27.85 3 0 25.86 -999 ? ZN ZN A 315 >SER^A 184 19.74 48.59 30.91 18.69 50.19 29.43 19.21 49.39 30.17 2 0 27.13 -999 ? ZN ZN A 315 >ARG.A 185 17.48 48.41 37.42 16.48 47.86 40.30 16.98 48.14 38.86 2 0 27.35 -999 ? ZN ZN A 315 >ASN.A 186 20.00 54.61 35.36 18.80 55.46 33.85 19.40 55.03 34.61 2 0 29.86 -999 ? ZN ZN A 315 >ASP.A 187 17.79 56.37 39.66 18.97 55.49 41.18 18.38 55.93 40.42 2 0 32.31 -999 ? ZN ZN A 315 >GLN.A 188 16.19 59.44 36.25 14.69 60.06 37.63 15.44 59.75 36.94 2 0 30.04 -999 ? ZN ZN A 315 >GLU^A 189 14.01 54.17 30.89 13.96 55.18 29.08 13.98 54.68 29.99 2 0 24.94 -999 ? ZN ZN A 315 >ALA^A 190 15.18 50.64 32.77 15.07 49.78 34.01 15.12 50.21 33.39 2 0 24.34 -999 ? ZN ZN A 315 >ILE^A 191 15.18 49.08 28.35 15.02 49.74 27.00 15.10 49.41 27.68 3 0 23.43 -999 ? ZN ZN A 315 >PHE^A 192 13.07 45.04 32.16 13.88 46.25 34.57 13.48 45.65 33.36 3 0 21.64 -999 ? ZN ZN A 315 >GLN^A 193 14.34 43.46 25.18 16.15 43.58 24.11 15.24 43.52 24.64 2 0 23.58 -999 ? ZN ZN A 315 >SER.A 194 11.00 39.10 27.33 9.33 38.75 25.52 10.17 38.93 26.43 2 0 16.85 -999 ? ZN ZN A 315 >ILE.A 195 12.90 36.39 23.91 12.61 35.08 23.36 12.75 35.73 23.64 3 0 21.16 -999 ? ZN ZN A 315 >LYS.A 196 16.89 38.88 24.79 22.95 38.62 26.44 19.92 38.75 25.61 2 0 30.22 -999 ? ZN ZN A 315 >GLY.A 197 17.44 40.92 21.63 16.70 40.85 21.89 17.07 40.89 21.76 1 0 25.29 -999 ? ZN ZN A 315 >GLU.A 198 13.66 38.56 19.97 12.36 36.89 19.82 13.01 37.73 19.90 2 0 21.58 -999 ? ZN ZN A 315 >ALA.A 199 11.47 44.08 20.43 11.34 44.95 19.20 11.41 44.51 19.82 2 0 20.54 -999 ? ZN ZN A 315 >PHE.A 200 8.87 40.55 18.62 10.38 40.33 16.31 9.62 40.44 17.47 3 0 19.67 -999 ? ZN ZN A 315 >GLY.A 201 8.11 41.82 24.36 8.67 42.40 24.10 8.39 42.11 24.23 1 0 15.56 -999 ? ZN ZN A 315 >GLU.A 202 11.98 46.60 24.98 13.20 47.55 23.54 12.59 47.08 24.26 2 0 21.48 -999 ? ZN ZN A 315 >ILE^A 203 8.54 46.22 29.51 7.41 45.81 30.35 7.98 46.01 29.93 3 0 15.77 -999 ? ZN ZN A 315 >VAL^A 204 10.45 50.44 29.08 11.04 51.98 27.68 10.74 51.21 28.38 3 0 20.14 -999 ? ZN ZN A 315 >VAL^A 205 10.05 51.25 32.79 9.78 49.74 34.36 9.91 50.50 33.57 3 0 19.93 -999 ? ZN ZN A 315 >LYS^A 206 10.17 54.95 33.74 9.08 59.15 29.74 9.63 57.05 31.74 2 0 23.75 -999 ? ZN ZN A 315 >TYR^A 207 11.44 57.26 39.38 11.10 58.81 41.67 11.27 58.03 40.53 3 0 27.59 -999 ? ZN ZN A 315 >LEU.A 208 7.03 59.61 36.68 6.41 61.58 35.94 6.72 60.59 36.31 3 0 24.79 -999 ? ZN ZN A 315 >ASP.A 209 8.01 61.54 42.06 7.67 61.28 44.15 7.84 61.41 43.11 2 0 29.39 -999 ? ZN ZN A 315 >GLY.A 210 4.01 63.03 41.58 3.91 62.23 41.73 3.96 62.63 41.65 1 0 27.61 -999 ? ZN ZN A 315 >PRO.A 211 0.04 64.57 40.69 0.95 62.59 41.15 0.50 63.58 40.92 3 0 26.51 -999 ? ZN ZN A 315 >THR.A 212 -0.91 58.93 39.92 -1.33 57.03 40.88 -1.12 57.98 40.40 2 0 20.87 -999 ? ZN ZN A 315 >GLU.A 213 -3.41 58.07 34.29 -2.81 57.22 32.46 -3.11 57.65 33.38 2 0 16.47 -999 ? S2 BBME A 316 >LYS.A 214 -6.41 59.43 36.71 -7.00 64.56 40.35 -6.70 61.99 38.53 2 0 25.59 -999 ? S2 BBME A 316 >PRO.A 215 -7.66 55.49 35.21 -7.35 57.57 34.41 -7.51 56.53 34.81 3 0 15.84 -999 ? S2 BBME A 316 >GLY.A 216 -10.25 58.31 31.29 -9.53 58.02 30.91 -9.89 58.17 31.10 1 0 16.09 -999 ? S2 BBME A 316 >ARG.A 217 -11.65 61.81 25.92 -12.92 62.60 23.22 -12.29 62.21 24.57 2 0 20.39 -999 ? S2 BBME A 316 >GLY.A 218 -7.10 57.63 25.94 -7.36 57.25 26.64 -7.23 57.44 26.29 1 0 14.78 -999 ? S2 BBME A 316 >SER.A 219 -5.99 55.60 28.96 -7.93 54.93 30.33 -6.97 55.27 29.65 2 0 12.53 -999 ? S2 BBME A 316 >ILE^A 220 -2.87 52.00 28.42 -1.79 51.79 27.61 -2.33 51.90 28.02 3 0 11.07 -999 ? S2 BBME A 316 >HIS^A 221 -8.33 48.50 31.63 -9.24 47.27 33.07 -8.79 47.88 32.35 3 0 7.38 -999 ? C2 BBME A 316 >HIS^A 222 -5.57 44.79 30.37 -7.02 44.01 29.07 -6.30 44.40 29.72 3 0 3.30 -999 ? ZN ZN A 315s >LEU^A 223 0.42 45.43 29.21 2.14 44.98 27.91 1.28 45.21 28.56 3 0 9.04 -999 ? ZN ZN A 315 >ALA^A 224 -1.31 41.27 28.13 -2.53 40.69 27.40 -1.92 40.98 27.76 2 0 4.71 -999 ? ZN ZN A 315 >ILE^A 225 2.87 39.02 28.62 3.43 39.38 30.01 3.15 39.20 29.32 3 0 10.68 -999 ? ZN ZN A 315 >ARG^A 226 2.75 36.76 22.07 4.19 34.97 20.00 3.47 35.87 21.04 2 0 15.31 -999 ? ZN ZN A 315 >VAL^A 227 1.93 32.18 26.92 1.08 32.23 28.90 1.50 32.20 27.91 3 0 12.91 -999 ? ZN ZN A 315 >LYS.A 228 1.89 29.05 24.73 4.91 29.49 20.73 3.40 29.27 22.73 2 0 18.60 -999 ? ZN ZN A 315 >ASN~A 229 -0.63 25.64 25.93 1.15 25.03 26.90 0.26 25.34 26.42 2 0 18.15 -999 ? S2 ABME A 316 >ASP~A 230 -4.47 25.59 29.30 -6.04 26.44 28.17 -5.25 26.02 28.74 2 0 14.15 -999 ? S2 ABME A 316 >ALA~A 231 -0.39 24.50 31.04 0.39 23.29 30.51 0.00 23.90 30.77 2 0 19.44 -999 ? S2 ABME A 316 >GLU~A 232 3.59 27.19 29.05 4.69 28.02 27.45 4.14 27.61 28.25 2 0 18.08 -999 ? S2 ABME A 316 >LEU~A 233 -2.32 29.94 31.35 -3.63 31.64 31.61 -2.98 30.79 31.48 3 0 11.64 -999 ? S2 ABME A 316 >ALA~A 234 -1.51 27.56 35.12 -1.99 26.10 35.14 -1.75 26.83 35.13 2 0 17.29 -999 ? S2 ABME A 316 >TYR~A 235 4.69 27.74 35.34 7.20 28.75 36.16 5.95 28.24 35.75 3 0 20.45 -999 ? S2 ABME A 316 >TRP~A 236 3.31 31.69 32.39 6.79 32.73 33.96 5.05 32.21 33.18 3 0 16.41 -999 ? ZN ZN A 315 >GLU~A 237 -3.10 31.35 38.99 -5.10 30.89 38.71 -4.10 31.12 38.85 2 0 14.81 -999 ? S2 ABME A 316 >GLU~A 238 2.28 27.69 41.59 1.03 27.11 43.19 1.66 27.40 42.39 2 0 22.41 -999 ? S2 ABME A 316 >GLN~A 239 5.58 30.82 38.52 6.78 29.84 40.00 6.18 30.33 39.26 2 0 22.05 -999 ? ZN ZN A 315 >VAL~A 240 2.02 35.05 40.69 0.83 36.19 39.30 1.43 35.62 40.00 3 0 16.15 -999 ? ZN ZN A 315 >LYS~A 241 0.27 33.68 43.78 -5.02 30.24 43.17 -2.37 31.96 43.48 2 0 18.69 -999 ? S2 ABME A 316 >GLN~A 242 4.15 30.30 44.58 3.42 29.16 46.25 3.78 29.73 45.41 2 0 24.62 -999 ? S2 ABME A 316 >ARG.A 243 6.37 38.90 44.60 5.34 41.49 45.93 5.85 40.19 45.27 2 0 22.01 -999 ? ZN ZN A 315 >GLY.A 244 1.64 37.48 46.99 1.65 37.58 46.16 1.65 37.53 46.57 1 0 21.56 -999 ? ZN ZN A 315 >PHE.A 245 1.62 40.11 42.58 3.90 41.72 42.45 2.76 40.92 42.52 3 0 17.76 -999 ? ZN ZN A 315 >HIS.A 246 -6.32 38.72 44.26 -8.19 37.76 44.24 -7.26 38.24 44.25 3 0 16.58 -999 ? S2 ABME A 316 >SER.A 247 -4.84 36.60 40.63 -5.04 34.69 39.18 -4.94 35.64 39.90 2 0 13.14 -999 ? S2 ABME A 316 >SER.A 248 -8.28 36.99 39.00 -7.86 36.98 36.63 -8.07 36.99 37.82 2 0 9.43 -999 ? S2 ABME A 316 >GLY.A 249 -8.20 33.26 38.38 -8.03 33.90 37.83 -8.11 33.58 38.10 1 0 12.71 -999 ? S2 ABME A 316 >ILE.A 250 -7.53 30.44 34.43 -6.55 29.62 33.80 -7.04 30.03 34.12 3 0 12.17 -999 ? S2 ABME A 316 >ILE^A 251 -11.38 34.65 32.97 -11.98 35.76 33.47 -11.68 35.21 33.22 3 0 7.58 -999 ? O1 BBME A 316 >ASP^A 252 -12.84 30.56 29.13 -12.69 29.92 27.14 -12.76 30.24 28.13 2 0 10.31 -999 ? C1 ABME A 316 >ARG.A 253 -12.09 37.19 29.06 -13.15 39.01 31.30 -12.62 38.10 30.18 2 0 -4.54 -999 ? O1 BBME A 316s >PHE.A 254 -15.56 32.96 24.92 -17.25 32.76 27.11 -16.41 32.86 26.02 3 0 9.03 -999 ? C1 ABME A 316 >TYR.A 255 -11.80 35.67 20.84 -14.34 36.52 20.06 -13.07 36.10 20.45 3 0 6.65 -999 ? O1 ABME A 316 >PHE.A 256 -7.21 35.34 24.78 -7.97 38.03 25.33 -7.59 36.68 25.06 3 0 -4.72 -999 ? S2 ABME A 316s >LYS^A 257 -7.78 32.02 28.28 -9.07 26.66 27.59 -8.42 29.34 27.94 2 0 13.58 -999 ? O1 BBME A 316 >SER^A 258 -6.18 34.51 30.64 -7.50 36.49 30.31 -6.84 35.50 30.48 2 0 4.70 -999 ? S2 ABME A 316 >LEU^A 259 -4.97 34.77 35.11 -2.91 34.59 35.81 -3.94 34.68 35.46 3 0 10.54 -999 ? S2 ABME A 316 >TYR^A 260 -7.07 40.21 34.06 -8.50 40.06 31.66 -7.79 40.14 32.86 3 0 -5.06 -999 ? S2 ABME A 316s >PHE^A 261 -0.64 39.67 38.11 1.77 39.89 36.74 0.57 39.78 37.42 3 0 12.49 -999 ? ZN ZN A 315 >ARG^A 262 -4.44 46.77 40.05 -5.88 48.19 37.70 -5.16 47.48 38.88 2 0 11.85 -999 ? ZN ZN A 315 >GLU.A 263 3.14 45.42 38.64 3.59 47.29 39.52 3.36 46.36 39.08 2 0 16.78 -999 ? ZN ZN A 315 >SER.A 264 3.17 46.63 43.37 4.81 47.62 44.81 3.99 47.13 44.09 2 0 21.57 -999 ? ZN ZN A 315 >ASN.A 265 3.67 50.41 40.42 5.64 50.51 41.18 4.66 50.46 40.80 2 0 20.42 -999 ? ZN ZN A 315 >GLY.A 266 -0.89 49.10 40.54 -0.29 48.93 40.01 -0.59 49.02 40.28 1 0 15.94 -999 ? ZN ZN A 315 >ILE.A 267 1.28 48.15 36.23 1.37 49.21 35.26 1.33 48.68 35.74 3 0 13.45 -999 ? ZN ZN A 315 >LEU^A 268 -4.11 46.02 35.27 -5.83 44.74 35.57 -4.97 45.38 35.42 3 0 8.69 -999 ? ZN ZN A 315 >PHE^A 269 1.39 43.02 34.09 3.73 44.55 34.01 2.56 43.78 34.05 3 0 11.67 -999 ? ZN ZN A 315 >GLU^A 270 -4.86 39.21 30.44 -6.27 39.81 29.00 -5.57 39.51 29.72 2 0 2.52 -999 ? ZN ZN A 315s >ILE^A 271 -0.73 35.73 32.08 0.46 35.25 32.85 -0.13 35.49 32.46 3 0 10.53 -999 ? ZN ZN A 315 >ALA^A 272 -3.06 35.26 27.87 -3.65 36.35 26.98 -3.36 35.81 27.42 2 0 6.36 -999 ? S2 ABME A 316 >THR^A 273 -2.77 32.12 25.79 -4.24 30.64 26.45 -3.50 31.38 26.12 2 0 10.72 -999 ? S2 ABME A 316 >ASP.A 274 -0.58 31.88 21.42 1.19 33.04 21.67 0.31 32.46 21.54 2 0 13.53 -999 ? ZN ZN A 315 >GLY.A 275 -4.76 30.40 21.03 -4.80 30.63 21.79 -4.78 30.52 21.41 1 0 12.38 -999 ? O1 ABME A 316 >PRO.A 276 -9.36 29.39 20.86 -7.20 29.89 20.52 -8.28 29.64 20.69 3 0 11.85 -999 ? O1 ABME A 316 >GLY.A 277 -7.49 33.22 18.38 -8.18 32.83 18.53 -7.83 33.02 18.46 1 0 10.41 -999 ? O1 ABME A 316 >PHE.A 278 -9.56 37.60 17.11 -8.92 39.33 19.21 -9.24 38.46 18.16 3 0 7.50 -999 ? O1 ABME A 316 >THR.A 279 -10.46 32.62 13.64 -8.51 32.38 12.69 -9.48 32.50 13.16 2 0 15.01 -999 ? O1 ABME A 316 >VAL.A 280 -11.92 30.11 16.12 -12.29 29.99 18.33 -12.10 30.05 17.22 3 0 13.00 -999 ? O1 ABME A 316 >ASP.A 281 -16.14 32.17 16.69 -15.87 34.30 16.71 -16.00 33.23 16.70 2 0 11.47 -999 ? O1 ABME A 316 >GLY.A 282 -15.17 32.84 11.94 -14.49 32.42 12.08 -14.83 32.63 12.01 1 0 15.77 -999 ? O1 ABME A 316 >ASP~A 283 -14.03 32.68 7.26 -15.49 34.17 6.88 -14.76 33.42 7.07 2 0 19.84 -999 ? O1 ABME A 316 >VAL~A 284 -10.39 35.20 8.05 -8.19 34.89 7.94 -9.29 35.05 7.99 3 0 18.08 -999 ? O1 ABME A 316 >GLU~A 285 -12.00 35.79 2.63 -11.75 37.65 1.62 -11.87 36.72 2.12 2 0 23.76 -999 ? O1 ABME A 316 >HIS~A 286 -16.66 37.46 5.43 -17.13 37.42 3.38 -16.89 37.44 4.41 3 0 21.82 -999 ? O1 ABME A 316 >LEU~A 287 -11.78 39.00 10.76 -10.72 37.41 11.81 -11.25 38.21 11.28 3 0 14.09 -999 ? O1 ABME A 316 >GLY.A 288 -14.55 42.25 12.10 -15.00 41.92 11.57 -14.78 42.09 11.83 1 0 13.75 -999 ? O1 ABME A 316 >GLU.A 289 -16.29 42.30 7.49 -16.54 41.40 5.62 -16.42 41.85 6.56 2 0 20.41 -999 ? O1 ABME A 316 >LYS.A 290 -20.36 42.21 11.94 -20.75 36.75 11.05 -20.56 39.48 11.50 2 0 17.56 -999 ? O1 ABME A 316 >LEU.A 291 -22.33 42.82 16.29 -22.47 43.57 18.32 -22.40 43.19 17.30 3 0 14.20 -999 ? O1 ABME A 316 >ASP.A 292 -18.14 38.58 16.68 -17.90 38.31 14.57 -18.02 38.45 15.63 2 0 12.84 -999 ? O1 ABME A 316 >LEU.A 293 -22.04 37.65 20.71 -23.21 39.46 20.96 -22.63 38.56 20.84 3 0 12.55 -999 ? O1 ABME A 316 >PRO~A 294 -19.24 36.52 24.33 -19.36 35.47 22.33 -19.30 36.00 23.33 3 0 9.52 -999 ? O1 ABME A 316 >PRO~A 295 -19.76 30.49 22.05 -21.01 32.27 22.60 -20.38 31.38 22.33 3 0 13.23 -999 ? O1 ABME A 316 >PHE~A 296 -21.53 33.91 27.80 -20.31 36.32 28.57 -20.92 35.11 28.19 3 0 11.18 -999 ? O1 BBME A 316 >LEU~A 297 -23.37 37.18 24.81 -22.79 38.47 26.47 -23.08 37.82 25.64 3 0 12.32 -999 ? C1 ABME A 316 >GLU~A 298 -24.62 33.83 20.00 -24.74 35.06 18.25 -24.68 34.44 19.13 2 0 16.26 -999 ? O1 ABME A 316 >ASP~A 299 -29.27 33.72 25.32 -29.57 31.64 25.13 -29.42 32.68 25.22 2 0 20.45 -999 ? C1 ABME A 316 >GLN~A 300 -28.53 37.97 26.98 -26.97 38.42 28.37 -27.75 38.19 27.68 2 0 16.14 -999 ? O1 BBME A 316 >ARG~A 301 -27.14 38.33 17.29 -24.08 38.54 16.92 -25.61 38.43 17.10 2 0 15.60 -999 ? O1 ABME A 316 >ALA~A 302 -31.59 41.00 20.34 -32.97 40.33 20.44 -32.28 40.66 20.39 2 0 22.49 -999 ? O1 ABME A 316 >GLU~A 303 -30.74 43.31 26.11 -32.16 44.80 26.70 -31.45 44.06 26.41 2 0 21.50 -999 ? C1 BBME A 316 >ILE~A 304 -26.36 42.60 22.97 -25.21 41.91 23.43 -25.79 42.26 23.20 3 0 15.07 -999 ? O1 ABME A 316 >GLU~A 305 -27.37 42.91 17.77 -27.81 41.96 15.92 -27.59 42.44 16.85 2 0 19.30 -999 ? O1 ABME A 316 >ALA~A 306 -30.93 47.04 20.31 -32.21 46.56 20.99 -31.57 46.80 20.65 2 0 22.54 -999 ? O1 ABME A 316 >ASN~A 307 -28.52 48.46 24.25 -30.28 48.12 25.42 -29.40 48.29 24.83 2 0 20.57 -999 ? C1 BBME A 316 >LEU.A 308 -24.91 48.48 20.08 -23.65 47.26 21.38 -24.28 47.87 20.73 3 0 15.97 -999 ? O1 ABME A 316 >ALA.A 309 -25.48 52.38 17.81 -25.12 53.81 18.10 -25.30 53.09 17.95 2 0 20.85 -999 ? O1 ABME A 316 >PRO.A 310 -25.84 52.21 13.48 -24.40 51.46 15.03 -25.12 51.84 14.26 3 0 21.32 -999 ? O1 ABME A 316 >ILE.A 311 -19.06 51.39 14.29 -17.99 51.07 14.99 -18.52 51.23 14.64 3 0 17.02 -999 ? O1 ABME A 316 >GLU.A 312 -22.50 56.07 11.88 -23.24 57.93 12.57 -22.87 57.00 12.22 2 0 24.96 -999 ? O1 ABME A 316 >GLU.A 313 -17.41 52.30 7.85 -15.51 51.84 8.70 -16.46 52.07 8.28 2 0 20.69 -999 ? O1 ABME A 316 >LYS.A 314 -16.39 58.31 7.90 -13.35 61.04 12.86 -14.87 59.68 10.38 2 0 23.26 -999 ? S2 BBME A 316