REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 12-JUN-09 3HTR COMPND UNCHARACTERIZED PRC-BARREL DOMAIN PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: RHODOPSEUDOMONAS PALUSTRIS; SOURCE 3 ORGANISM_TAXID: 1076; SOURCE 4 STRAIN: CGA0009; SOURCE 5 GENE: RPA4758; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 511693; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21 MAGIC; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PMCSG19 AUTHOR Y.KIM,C.TESAR,R.JEDRZEJCZAK,J.KINNEY,G.BABNIGG,C.HARWOOD, AUTHOR 2 C.KERFELD,A.JOACHIMIAK,MIDWEST CENTER FOR STRUCTURAL AUTHOR 3 GENOMICS (MCSG) HET MSE A 37 8 HET MSE A 82 16 HET MSE B 37 8 HET MSE B 82 16 HET ZN A 118 1 HET ZN A 119 1 HET ACY A 120 4 HET ACY A 121 4 HET ZN B 118 1 HET ZN B 119 1 HET ACY B 120 4 SITE 1 AC1 5 GLU A 7 ACY A 120 HOH A 122 HOH A 133 SITE 1 AC2 4 GLU A 34 ASP A 60 HIS A 62 GLU B 4 SITE 1 AC3 8 GLU A 7 ILE A 12 LYS A 16 TYR A 72 SITE 1 AC4 5 LYS A 40 GLU B 7 TYR B 72 ZN B 119 SITE 1 AC5 5 GLU A 4 GLU B 34 GLY B 57 ASP B 60 SITE 1 AC6 3 ACY A 121 GLU B 7 ACY B 120 SITE 1 AC7 7 ACY A 121 GLU B 7 ILE B 12 LYS B 16 >PRO.A 3 -15.08 -0.63 48.65 -15.04 1.50 49.41 -15.06 0.44 49.03 3 0 7.68 -999 ? ZN ZN B 118 >GLU.A 4 -15.62 6.11 47.30 -14.46 5.85 45.55 -15.04 5.98 46.43 2 0 -2.10 -999 ? ZN ZN B 118s >THR.A 5 -11.20 6.24 51.51 -9.77 5.38 52.87 -10.48 5.81 52.19 2 0 10.24 -999 ? ZN ZN B 118 >ASN.A 6 -11.99 10.76 51.07 -13.19 11.09 52.81 -12.59 10.92 51.94 2 0 7.96 -999 ? O ACY A 120 >GLU.A 7 -8.44 11.27 56.65 -9.19 12.79 57.99 -8.82 12.03 57.32 2 0 2.09 -999 ? ZN ZN A 118s >THR.A 8 -5.91 7.98 55.94 -4.35 7.02 54.82 -5.13 7.50 55.38 2 0 9.96 -999 ? ZN ZN A 118 >LEU.A 9 -2.91 7.35 59.77 -2.51 7.38 61.93 -2.71 7.37 60.85 3 0 9.69 -999 ? ZN ZN A 118 >LYS.A 10 -0.98 10.25 56.97 2.99 9.65 58.52 1.00 9.95 57.74 2 0 12.65 -999 ? OXT ACY A 120 >LEU^A 11 -2.89 10.27 52.74 -1.16 9.35 51.85 -2.03 9.81 52.30 3 0 10.57 -999 ? OXT ACY A 120 >ILE^A 12 -6.21 14.70 53.98 -6.84 15.45 54.27 -6.52 15.08 54.13 3 0 -4.56 -999 ? OXT ACY A 120s >GLY^A 13 -8.10 13.52 49.98 -8.09 14.12 50.54 -8.10 13.82 50.26 1 0 8.35 -999 ? CH3 ACY A 120 >SER~A 14 -8.58 16.80 48.15 -8.42 16.11 45.83 -8.50 16.46 46.99 2 0 11.41 -999 ? CH3 ACY A 120 >ASP~A 15 -12.98 14.88 47.28 -12.40 12.90 47.92 -12.69 13.89 47.60 2 0 8.61 -999 ? ZN ZN B 118 >LYS~A 16 -12.18 15.96 51.84 -12.69 14.73 56.98 -12.43 15.34 54.41 2 0 -3.27 -999 ? O ACY A 120s >VAL~A 17 -10.07 19.10 52.17 -7.95 19.60 51.90 -9.01 19.35 52.03 3 0 5.31 -999 ? CH3 ACY A 120 >GLN.A 18 -11.72 21.08 47.54 -11.51 20.01 45.71 -11.61 20.55 46.63 2 0 11.66 -999 ? ZN ZN A 119 >GLY.A 19 -15.53 22.05 51.92 -14.82 21.95 52.30 -15.18 22.00 52.11 1 0 9.19 -999 ? CH3 ACY A 120 >THR.A 20 -13.83 21.70 55.31 -12.29 20.44 56.16 -13.06 21.07 55.73 2 0 4.16 -999 ? CH3 ACY A 120 >ALA^A 21 -14.76 24.38 57.77 -15.72 24.16 58.96 -15.24 24.27 58.36 2 0 9.29 -999 ? CH3 ACY A 120 >VAL^A 22 -12.07 26.86 58.76 -10.55 27.60 57.34 -11.31 27.23 58.05 3 0 9.76 -999 ? CH3 ACY A 120 >TYR^A 23 -13.79 26.73 63.12 -16.10 25.28 62.65 -14.94 26.00 62.88 3 0 11.58 -999 ? CH3 ACY A 120 >GLY.A 24 -10.32 31.44 63.56 -10.61 30.81 64.05 -10.46 31.12 63.80 1 0 15.19 -999 ? CH3 ACY A 120 >PRO.A 25 -7.30 33.51 65.78 -8.64 31.75 66.17 -7.97 32.63 65.97 3 0 17.39 -999 ? CH3 ACY A 120 >ASP.A 26 -12.31 33.78 68.67 -13.06 34.29 66.76 -12.68 34.03 67.72 2 0 19.54 -999 ? CH3 ACY A 120 >GLY.A 27 -13.31 29.37 67.32 -13.49 30.12 67.06 -13.40 29.75 67.19 1 0 16.01 -999 ? CH3 ACY A 120 >GLU.A 28 -17.43 33.27 64.86 -17.71 35.42 64.60 -17.57 34.34 64.73 2 0 19.71 -999 ? ZN ZN A 119 >LYS^A 29 -16.25 29.91 61.58 -19.73 26.30 57.65 -17.99 28.10 59.61 2 0 13.52 -999 ? CH3 ACY A 120 >ILE^A 30 -13.24 32.30 58.68 -12.02 32.74 58.71 -12.63 32.52 58.69 3 0 13.25 -999 ? ZN ZN A 119 >GLY^A 31 -15.56 30.08 55.93 -15.09 29.60 56.48 -15.32 29.84 56.21 1 0 10.46 -999 ? ZN ZN A 119 >SER^A 32 -14.23 26.97 54.31 -16.02 26.35 52.81 -15.12 26.66 53.56 2 0 8.89 -999 ? ZN ZN A 119 >ILE^A 33 -10.52 24.52 52.33 -9.35 25.29 52.28 -9.93 24.90 52.30 3 0 8.64 -999 ? CH3 ACY A 120 >GLU^A 34 -13.74 27.15 46.45 -14.38 29.06 45.84 -14.06 28.10 46.14 2 0 -2.26 -999 ? ZN ZN A 119s >ARG^A 35 -8.90 26.62 43.60 -11.56 28.13 43.24 -10.23 27.37 43.42 2 0 4.87 -999 ? ZN ZN A 119 >VAL^A 36 -5.88 23.78 47.09 -5.53 21.87 48.13 -5.71 22.83 47.61 3 0 11.33 -999 ? CH3 ACY A 120 >MET?A 37 -3.65 25.16 44.33 -5.41 26.98 42.18 -4.53 26.07 43.26 2 0 10.48 -999 ? O ACY B 120 >ILE^A 38 -1.63 21.04 43.09 -2.07 19.77 43.24 -1.85 20.41 43.17 3 0 9.44 -999 ? CH3 ACY B 120 >GLU^A 39 3.97 24.42 42.90 6.03 24.50 43.46 5.00 24.46 43.18 2 0 13.07 -999 ? O ACY A 121 >LYS.A 40 1.80 21.48 38.21 -1.61 24.69 34.09 0.10 23.08 36.15 2 0 -3.18 -999 ? C ACY A 121s >VAL.A 41 5.43 20.33 38.16 7.25 21.17 37.34 6.34 20.75 37.75 3 0 8.84 -999 ? O ACY A 121 >SER.A 42 6.18 19.13 41.68 6.03 20.94 43.24 6.11 20.03 42.46 2 0 12.48 -999 ? O ACY A 121 >GLY.A 43 2.67 18.14 42.78 3.17 18.66 43.17 2.92 18.40 42.97 1 0 10.93 -999 ? O ACY A 121 >ARG.A 44 6.31 22.16 46.81 4.95 24.70 47.95 5.63 23.43 47.38 2 0 16.49 -999 ? O ACY A 121 >VAL^A 45 0.37 22.26 47.43 -1.40 21.95 48.63 -0.52 22.10 48.03 3 0 13.33 -999 ? CH3 ACY A 120 >SER^A 46 1.31 25.87 47.03 1.94 27.83 45.77 1.62 26.85 46.40 2 0 14.68 -999 ? O ACY A 121 >TYR^A 47 -2.05 29.36 47.71 -2.93 30.35 45.23 -2.49 29.86 46.47 3 0 12.01 -999 ? ZN ZN A 119 >ALA^A 48 -5.13 26.48 50.17 -5.44 25.77 51.50 -5.29 26.13 50.84 2 0 10.51 -999 ? CH3 ACY A 120 >VAL^A 49 -7.92 28.81 49.14 -8.38 29.50 47.14 -8.15 29.16 48.14 3 0 7.06 -999 ? ZN ZN A 119 >LEU^A 50 -9.53 30.58 53.36 -10.77 31.04 55.17 -10.15 30.81 54.26 3 0 9.64 -999 ? ZN ZN A 119 >SER^A 51 -13.42 31.14 50.76 -15.54 30.86 49.58 -14.48 31.00 50.17 2 0 4.15 -999 ? ZN ZN A 119 >PHE^A 52 -13.64 35.13 53.79 -11.95 37.28 53.18 -12.80 36.21 53.48 3 0 9.40 -999 ? ZN ZN A 119 >GLY.A 53 -18.39 35.86 52.61 -18.29 35.05 52.32 -18.34 35.46 52.47 1 0 9.26 -999 ? ZN ZN A 119 >GLY.A 54 -21.24 35.01 50.29 -20.80 34.52 50.80 -21.02 34.76 50.55 1 0 9.09 -999 ? ZN ZN A 119 >PHE.A 55 -23.76 31.53 49.05 -25.99 32.30 50.52 -24.87 31.91 49.78 3 0 11.31 -999 ? ZN ZN A 119 >LEU.A 56 -18.26 27.80 47.78 -17.06 26.97 49.39 -17.66 27.39 48.58 3 0 5.91 -999 ? ZN ZN A 119 >GLY.A 57 -18.19 30.32 43.90 -18.50 30.85 44.43 -18.35 30.58 44.16 1 0 4.30 -999 ? ZN ZN A 119 >ILE.A 58 -22.02 32.93 43.91 -22.67 31.56 43.36 -22.34 32.25 43.63 3 0 8.26 -999 ? ZN ZN A 119 >GLY.A 59 -19.86 36.56 45.91 -19.41 35.88 46.04 -19.63 36.22 45.97 1 0 7.60 -999 ? ZN ZN A 119 >ASP.A 60 -16.84 33.62 48.35 -16.08 32.62 46.63 -16.46 33.12 47.49 2 0 -2.37 -999 ? ZN ZN A 119s >ASP^A 61 -13.54 37.53 49.98 -14.44 39.37 49.54 -13.99 38.45 49.76 2 0 8.97 -999 ? ZN ZN A 119 >HIS^A 62 -11.17 33.63 46.78 -12.74 33.06 45.52 -11.95 33.34 46.15 3 0 -3.21 -999 ? ZN ZN A 119s >TYR^A 63 -6.95 35.16 53.71 -4.78 36.23 55.09 -5.86 35.69 54.40 3 0 13.00 -999 ? ZN ZN A 119 >PRO^A 64 -4.17 34.12 49.24 -5.16 32.71 50.71 -4.67 33.41 49.97 3 0 10.85 -999 ? ZN ZN A 119 >LEU^A 65 -4.23 29.30 54.22 -5.79 30.03 55.45 -5.01 29.66 54.84 3 0 12.86 -999 ? CH3 ACY A 120 >PRO~A 66 0.58 29.52 55.24 -0.42 28.65 53.44 0.08 29.09 54.34 3 0 14.96 -999 ? CH3 ACY A 120 >TRP~A 67 0.44 21.10 54.22 -3.18 20.00 53.11 -1.37 20.55 53.67 3 0 8.96 -999 ? OXT ACY A 120 >PRO~A 68 3.20 24.57 55.92 1.03 24.42 56.47 2.12 24.49 56.20 3 0 12.99 -999 ? OXT ACY A 120 >ALA~A 69 -1.21 27.00 58.54 -1.45 28.33 57.91 -1.33 27.67 58.22 2 0 13.19 -999 ? CH3 ACY A 120 >LEU~A 70 -4.58 23.90 57.04 -5.67 24.92 55.47 -5.12 24.41 56.26 3 0 7.90 -999 ? CH3 ACY A 120 >LYS^A 71 -4.35 22.91 61.78 1.12 23.33 62.25 -1.61 23.12 62.01 2 0 11.96 -999 ? OXT ACY A 120 >TYR^A 72 -8.74 18.57 61.24 -11.39 17.69 61.31 -10.06 18.13 61.27 3 0 -3.77 -999 ? O ACY A 120s >ASN^A 73 -9.59 22.33 65.64 -10.09 22.46 67.69 -9.84 22.39 66.67 2 0 11.43 -999 ? OXT ACY A 120 >VAL.A 74 -10.91 17.74 66.24 -10.11 15.76 66.79 -10.51 16.75 66.51 3 0 7.57 -999 ? ZN ZN A 118 >GLU.A 75 -11.14 20.14 70.42 -10.69 21.09 72.30 -10.91 20.62 71.36 2 0 14.61 -999 ? ZN ZN A 118 >LEU.A 76 -13.60 23.38 65.80 -13.41 24.99 67.20 -13.50 24.19 66.50 3 0 12.17 -999 ? CH3 ACY A 120 >GLY.A 77 -14.40 19.56 63.33 -14.08 20.34 63.32 -14.24 19.95 63.32 1 0 7.71 -999 ? O ACY A 120 >GLY^A 78 -12.40 21.69 60.91 -11.92 21.55 61.59 -12.16 21.62 61.25 1 0 6.33 -999 ? CH3 ACY A 120 >TYR^A 79 -8.40 22.97 58.06 -7.77 20.89 56.30 -8.09 21.93 57.18 3 0 -4.35 -999 ? CH3 ACY A 120s >GLN^A 80 -8.25 27.21 65.12 -8.76 26.74 67.12 -8.51 26.98 66.12 2 0 13.49 -999 ? CH3 ACY A 120 >VAL.A 81 -5.97 29.08 61.50 -6.93 29.23 59.52 -6.45 29.16 60.51 3 0 12.25 -999 ? CH3 ACY A 120 >MET?A 82 -4.17 32.12 62.91 -3.50 31.57 66.28 -3.84 31.85 64.59 2 0 17.59 -999 ? CH3 ACY A 120 >VAL.A 83 -5.85 34.88 60.90 -6.33 34.38 58.84 -6.09 34.63 59.87 3 0 16.83 -999 ? ZN ZN A 119 >THR~A 84 -7.32 38.08 62.29 -5.65 39.33 62.81 -6.48 38.70 62.55 2 0 20.88 -999 ? ZN ZN A 119 >VAL~A 85 -10.31 40.10 61.16 -12.14 40.85 62.08 -11.23 40.47 61.62 3 0 18.71 -999 ? ZN ZN A 119 >ASP~A 86 -6.95 43.63 60.82 -7.76 45.08 62.19 -7.36 44.36 61.51 2 0 22.55 -999 ? ZN ZN A 119 >GLN~A 87 -3.98 39.54 59.02 -3.02 37.88 59.98 -3.50 38.71 59.50 2 0 19.46 -999 ? ZN ZN A 119 >LEU~A 88 -10.40 38.33 56.93 -10.60 36.17 57.15 -10.50 37.25 57.04 3 0 13.45 -999 ? ZN ZN A 119 >GLU~A 89 -11.28 43.45 57.76 -11.76 45.17 58.88 -11.52 44.31 58.32 2 0 19.37 -999 ? ZN ZN A 119 >ARG~A 90 -4.89 45.59 55.49 -2.75 44.62 57.47 -3.82 45.10 56.48 2 0 21.28 -999 ? ZN ZN A 119 >ALA.A 91 -7.50 39.92 51.50 -8.68 39.00 51.45 -8.09 39.46 51.48 2 0 11.21 -999 ? ZN ZN A 119 >PRO.A 92 -4.50 38.48 48.78 -6.08 40.12 48.68 -5.29 39.30 48.73 3 0 12.50 -999 ? ZN ZN A 119 >LYS.A 93 -8.24 41.47 45.26 -7.63 47.05 46.72 -7.94 44.26 45.99 2 0 17.16 -999 ? ZN ZN A 119 >TYR.A 94 -5.97 41.42 41.15 -7.10 43.78 40.18 -6.54 42.60 40.66 3 0 14.61 -999 ? ZN ZN A 119 >GLY.A 95 -4.39 36.14 43.27 -4.07 36.89 43.24 -4.23 36.52 43.26 1 0 11.34 -999 ? ZN ZN A 119 >PRO.A 96 -1.87 33.75 45.73 -1.75 35.85 44.94 -1.81 34.80 45.33 3 0 13.05 -999 ? ZN ZN A 119 >GLY.A 97 0.89 35.61 41.95 0.36 36.21 42.05 0.63 35.91 42.00 1 0 16.19 -999 ? CH3 ACY A 121 >SER.A 98 0.17 39.20 41.01 -1.56 40.86 40.71 -0.69 40.03 40.86 2 0 16.73 -999 ? ZN ZN A 119 >GLU.A 99 4.40 42.94 40.00 4.87 41.71 38.33 4.64 42.33 39.17 2 0 20.42 -999 ? CH3 ACY A 121 >TRP.A 100 -2.26 47.11 41.70 -4.68 47.32 44.78 -3.47 47.21 43.24 3 0 19.43 -999 ? ZN ZN A 119 >PRO.B 3 -14.07 37.52 41.31 -13.48 36.05 39.71 -13.77 36.79 40.51 3 0 7.51 -999 ? ZN ZN A 119 >GLU.B 4 -14.65 30.41 41.31 -14.31 31.08 43.33 -14.48 30.75 42.32 2 0 -2.30 -999 ? ZN ZN A 119s >THR.B 5 -9.78 30.84 38.74 -8.10 32.14 39.13 -8.94 31.49 38.94 2 0 9.07 -999 ? ZN ZN A 119 >ASN.B 6 -9.87 26.28 39.29 -10.81 26.02 37.42 -10.34 26.15 38.35 2 0 8.30 -999 ? OXT ACY B 120 >GLU.B 7 -4.86 25.89 35.02 -5.24 24.36 33.68 -5.05 25.12 34.35 2 0 -2.20 -999 ? ZN ZN B 119s >THR.B 8 -2.71 29.36 36.26 -2.04 29.94 38.25 -2.37 29.65 37.26 2 0 9.69 -999 ? CH3 ACY A 121 >LEU.B 9 1.41 29.77 33.73 2.44 29.59 31.83 1.93 29.68 32.78 3 0 7.04 -999 ? CH3 ACY A 121 >LYS.B 10 2.14 27.03 37.15 7.00 28.76 35.76 4.57 27.90 36.46 2 0 9.83 -999 ? CH3 ACY A 121 >LEU^B 11 -1.11 26.82 40.56 0.27 27.81 41.87 -0.42 27.32 41.21 3 0 10.23 -999 ? O ACY A 121 >ILE^B 12 -3.64 22.32 38.28 -4.29 21.90 37.95 -3.97 22.11 38.12 3 0 -4.43 -999 ? O ACY B 120s >GLY^B 13 -6.67 23.63 41.51 -6.50 23.00 40.99 -6.59 23.32 41.25 1 0 8.33 -999 ? CH3 ACY B 120 >SER~B 14 -7.60 20.35 43.19 -8.11 21.15 45.47 -7.85 20.75 44.33 2 0 11.46 -999 ? CH3 ACY B 120 >ASP~B 15 -12.05 22.20 42.61 -11.41 24.21 42.00 -11.73 23.21 42.30 2 0 8.50 -999 ? ZN ZN A 119 >LYS~B 16 -10.13 21.11 38.47 -9.52 22.58 33.19 -9.82 21.85 35.83 2 0 -4.10 -999 ? OXT ACY B 120s >VAL~B 17 -7.84 18.04 38.74 -5.92 17.57 39.68 -6.88 17.80 39.21 3 0 5.17 -999 ? CH3 ACY B 120 >GLN~B 18 -10.66 16.34 42.67 -11.39 17.08 44.58 -11.02 16.71 43.62 2 0 11.75 -999 ? ZN ZN B 118 >GLY.B 19 -13.06 15.01 37.28 -12.27 15.10 37.18 -12.67 15.06 37.23 1 0 9.20 -999 ? CH3 ACY B 120 >THR.B 20 -10.29 15.42 34.68 -8.60 16.74 34.44 -9.45 16.08 34.56 2 0 4.10 -999 ? CH3 ACY B 120 >ALA^B 21 -10.37 12.66 32.04 -10.93 12.80 30.64 -10.65 12.73 31.34 2 0 9.36 -999 ? CH3 ACY B 120 >VAL^B 22 -7.51 10.17 31.95 -6.48 9.43 33.72 -7.00 9.80 32.84 3 0 9.79 -999 ? CH3 ACY B 120 >TYR^B 23 -7.61 10.49 27.32 -9.94 11.99 27.12 -8.77 11.24 27.22 3 0 11.37 -999 ? CH3 ACY B 120 >GLY.B 24 -4.03 5.76 27.94 -4.16 6.37 27.38 -4.10 6.07 27.66 1 0 15.12 -999 ? CH3 ACY B 120 >PRO.B 25 -0.30 3.88 26.96 -1.59 5.46 26.03 -0.94 4.67 26.50 3 0 17.27 -999 ? CH3 ACY B 120 >ASP.B 26 -4.19 3.69 22.28 -5.55 3.13 23.82 -4.87 3.41 23.05 2 0 19.38 -999 ? CH3 ACY B 120 >GLY.B 27 -5.69 8.07 23.28 -5.94 7.34 23.49 -5.81 7.71 23.39 1 0 15.88 -999 ? CH3 ACY B 120 >GLU.B 28 -8.23 3.75 25.31 -7.96 1.78 24.56 -8.10 2.76 24.94 2 0 20.25 -999 ? ZN ZN B 118 >LYS^B 29 -10.40 7.25 27.78 -14.86 10.45 31.09 -12.63 8.85 29.43 2 0 13.36 -999 ? ZN ZN B 118 >ILE^B 30 -8.41 4.82 31.53 -7.21 4.23 31.91 -7.81 4.52 31.72 3 0 13.34 -999 ? ZN ZN B 118 >GLY^B 31 -11.44 6.93 33.52 -10.95 7.47 33.07 -11.19 7.20 33.29 1 0 10.38 -999 ? ZN ZN B 118 >SER^B 32 -11.02 10.19 35.41 -13.14 10.52 36.50 -12.08 10.36 35.95 2 0 8.58 -999 ? ZN ZN B 118 >ILE^B 33 -8.17 12.63 38.56 -7.01 11.89 38.90 -7.59 12.26 38.73 3 0 8.52 -999 ? CH3 ACY B 120 >GLU.B 34 -13.07 9.82 43.01 -13.89 7.88 43.30 -13.48 8.85 43.16 2 0 -2.23 -999 ? ZN ZN B 118s >ARG.B 35 -9.55 10.54 47.29 -12.21 9.06 46.81 -10.88 9.80 47.05 2 0 5.03 -999 ? ZN ZN B 118 >VAL.B 36 -5.71 13.44 44.97 -4.54 14.71 43.71 -5.13 14.07 44.34 3 0 11.16 -999 ? CH3 ACY B 120 >MET?B 37 -4.27 12.21 48.29 -6.60 10.21 49.60 -5.44 11.21 48.94 2 0 10.55 -999 ? ZN ZN B 118 >ILE.B 38 -2.68 16.22 50.12 -3.07 17.44 49.88 -2.88 16.83 50.00 3 0 9.59 -999 ? CH3 ACY A 120 >GLU.B 39 2.54 12.93 51.58 4.67 12.91 51.32 3.61 12.92 51.45 2 0 14.67 -999 ? OXT ACY A 120 >LYS.B 40 -0.91 15.74 55.76 -5.29 12.34 58.61 -3.10 14.04 57.18 2 0 4.59 -999 ? ZN ZN A 118 >VAL.B 41 2.44 16.96 57.00 3.96 16.36 58.43 3.20 16.66 57.72 3 0 10.97 -999 ? OXT ACY A 120 >SER.B 42 4.20 18.00 53.79 4.49 16.52 51.91 4.34 17.26 52.85 2 0 13.83 -999 ? OXT ACY A 120 >GLY.B 43 1.41 19.22 51.53 1.94 18.61 51.36 1.67 18.92 51.44 1 0 11.77 -999 ? OXT ACY A 120 >ARG.B 44 6.69 16.72 49.11 8.85 18.83 48.43 7.77 17.77 48.77 2 0 18.52 -999 ? O ACY A 121 >VAL^B 45 0.45 15.00 46.59 -0.80 15.32 44.85 -0.18 15.16 45.72 3 0 13.07 -999 ? CH3 ACY B 120 >SER^B 46 1.20 11.37 47.30 1.64 9.60 48.90 1.42 10.48 48.10 2 0 14.91 -999 ? OXT ACY A 120 >TYR^B 47 -1.77 7.84 45.62 -3.44 6.86 47.62 -2.61 7.35 46.62 3 0 11.86 -999 ? ZN ZN B 118 >ALA^B 48 -3.92 10.75 42.43 -3.88 11.55 41.15 -3.90 11.15 41.79 2 0 10.35 -999 ? CH3 ACY B 120 >VAL^B 49 -6.80 8.29 42.39 -7.81 7.38 44.13 -7.31 7.83 43.26 3 0 6.98 -999 ? ZN ZN B 118 >LEU^B 50 -6.85 6.47 37.85 -7.39 6.15 35.74 -7.12 6.31 36.80 3 0 9.59 -999 ? ZN ZN B 118 >SER^B 51 -11.41 5.84 39.04 -13.87 6.10 39.28 -12.64 5.97 39.16 2 0 4.27 -999 ? ZN ZN B 118 >PHE^B 52 -10.22 1.91 36.10 -8.88 -0.23 37.26 -9.55 0.84 36.68 3 0 9.45 -999 ? ZN ZN B 118 >GLY.B 53 -15.05 1.05 35.38 -15.07 1.78 35.76 -15.06 1.41 35.57 1 0 9.42 -999 ? ZN ZN B 118 >GLY.B 54 -18.56 1.34 36.85 -18.13 1.88 36.45 -18.35 1.61 36.65 1 0 9.20 -999 ? ZN ZN B 118 >PHE.B 55 -21.82 4.67 37.54 -23.75 3.88 35.71 -22.78 4.27 36.63 3 0 11.31 -999 ? ZN ZN B 118 >LEU.B 56 -17.44 9.05 39.55 -15.59 10.10 39.06 -16.52 9.58 39.30 3 0 6.31 -999 ? ZN ZN B 118 >GLY.B 57 -17.31 6.32 43.48 -17.60 5.82 42.91 -17.46 6.07 43.19 1 0 -3.44 -999 ? ZN ZN B 118s >ILE.B 58 -21.38 4.14 42.85 -21.65 4.70 43.46 -21.51 4.42 43.16 3 0 7.69 -999 ? ZN ZN B 118 >GLY.B 59 -18.86 0.25 41.49 -18.36 0.89 41.57 -18.61 0.57 41.53 1 0 7.59 -999 ? ZN ZN B 118 >ASP.B 60 -15.33 3.33 40.18 -15.00 4.24 42.07 -15.17 3.78 41.13 2 0 -2.30 -999 ? ZN ZN B 118s >ASP^B 61 -11.52 -0.56 39.66 -12.44 -2.44 39.86 -11.98 -1.50 39.76 2 0 9.02 -999 ? ZN ZN B 118 >HIS^B 62 -10.33 3.56 43.54 -12.07 4.44 44.29 -11.20 4.00 43.92 3 0 -3.22 -999 ? ZN ZN B 118s >TYR^B 63 -4.17 2.05 38.57 -1.76 0.81 38.01 -2.97 1.43 38.29 3 0 12.86 -999 ? ZN ZN B 118 >PRO^B 64 -2.55 3.00 43.32 -3.41 4.52 41.89 -2.98 3.76 42.60 3 0 11.15 -999 ? ZN ZN B 118 >LEU^B 65 -1.75 8.03 38.66 -2.76 7.02 37.02 -2.26 7.53 37.84 3 0 12.66 -999 ? CH3 ACY B 120 >PRO~B 66 3.24 7.14 40.85 1.59 8.67 40.89 2.42 7.91 40.87 3 0 15.24 -999 ? CH3 ACY B 120 >TRP~B 67 2.75 16.18 40.14 -1.04 17.32 40.14 0.86 16.75 40.14 3 0 8.66 -999 ? O ACY A 121 >PRO~B 68 6.14 12.54 39.60 4.30 12.86 38.34 5.22 12.70 38.97 3 0 12.19 -999 ? O ACY A 121 >ALA~B 69 2.84 10.11 35.92 2.27 8.90 36.60 2.55 9.51 36.26 2 0 13.11 -999 ? CH3 ACY B 120 >LEU~B 70 -0.79 13.29 35.94 -2.17 12.42 37.34 -1.48 12.85 36.64 3 0 7.87 -999 ? CH3 ACY B 120 >LYS^B 71 0.91 14.36 31.66 5.84 10.91 29.66 3.38 12.64 30.66 2 0 12.90 -999 ? O ACY A 121 >TYR^B 72 -3.38 18.68 30.67 -5.90 19.37 29.75 -4.64 19.02 30.21 3 0 3.72 -999 ? OXT ACY B 120s >ASN^B 73 -2.85 14.93 26.35 -2.72 14.72 24.20 -2.79 14.83 25.27 2 0 10.74 -999 ? OXT ACY A 121 >VAL.B 74 -4.11 19.46 25.29 -3.31 21.49 25.05 -3.71 20.47 25.17 3 0 6.88 -999 ? OXT ACY A 121 >GLU.B 75 -3.38 17.56 20.48 -2.28 16.44 19.03 -2.83 17.00 19.75 2 0 13.95 -999 ? OXT ACY A 121 >LEU.B 76 -6.47 13.63 24.78 -5.64 11.86 23.83 -6.06 12.74 24.31 3 0 12.13 -999 ? CH3 ACY B 120 >GLY.B 77 -8.24 17.31 26.84 -7.89 16.59 26.97 -8.07 16.95 26.90 1 0 7.77 -999 ? OXT ACY B 120 >GLY^B 78 -7.09 15.30 29.87 -6.41 15.40 29.36 -6.75 15.35 29.62 1 0 6.35 -999 ? CH3 ACY B 120 >TYR^B 79 -4.08 14.27 33.90 -4.00 16.42 35.66 -4.04 15.34 34.78 3 0 -4.21 -999 ? CH3 ACY B 120s >GLN^B 80 -1.66 10.00 27.14 -1.43 10.41 25.06 -1.55 10.20 26.10 2 0 13.44 -999 ? O ACY A 121 >VAL.B 81 -0.79 8.15 31.35 -2.32 7.91 32.93 -1.55 8.03 32.14 3 0 12.15 -999 ? CH3 ACY B 120 >MET?B 82 1.34 5.10 30.59 3.37 3.64 28.04 2.36 4.37 29.32 2 0 18.84 -999 ? O ACY A 121 >VAL.B 83 -0.76 2.25 31.88 -2.02 3.11 33.46 -1.39 2.68 32.67 3 0 16.85 -999 ? ZN ZN B 118 >THR~B 84 -1.74 -0.91 30.07 0.00 -2.14 30.22 -0.87 -1.53 30.14 2 0 20.78 -999 ? ZN ZN B 118 >VAL~B 85 -4.95 -2.88 30.42 -6.58 -3.48 29.07 -5.76 -3.18 29.74 3 0 18.29 -999 ? ZN ZN B 118 >ASP~B 86 -2.05 -6.64 31.60 -2.83 -8.07 30.18 -2.44 -7.36 30.89 2 0 22.13 -999 ? ZN ZN B 118 >GLN~B 87 0.47 -2.28 34.19 1.41 -0.62 33.25 0.94 -1.45 33.72 2 0 19.50 -999 ? ZN ZN B 118 >LEU~B 88 -6.19 -1.12 34.28 -6.06 1.03 33.84 -6.12 -0.04 34.06 3 0 13.53 -999 ? ZN ZN B 118 >GLU~B 89 -7.13 -6.28 33.53 -6.83 -7.93 32.24 -6.98 -7.10 32.88 2 0 19.03 -999 ? ZN ZN B 118 >ARG~B 90 -1.29 -8.08 37.25 0.33 -10.46 36.18 -0.48 -9.27 36.71 2 0 22.74 -999 ? ZN ZN B 118 >ALA.B 91 -5.13 -2.73 40.48 -6.21 -1.76 40.05 -5.67 -2.24 40.26 2 0 11.25 -999 ? ZN ZN B 118 >PRO.B 92 -2.71 -1.87 43.94 -4.68 -2.92 43.60 -3.69 -2.40 43.77 3 0 13.03 -999 ? ZN ZN B 118