REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 07-JUN-05 1ZX8 COMPND HYPOTHETICAL PROTEIN TM1367; COMPND 3 CHAIN: A, B, C; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: THERMOTOGA MARITIMA; SOURCE 3 ORGANISM_TAXID: 2336; SOURCE 4 GENE: TM1367; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 54 8 HET MSE A 84 8 HET MSE B 1 8 HET MSE B 54 8 HET MSE B 84 8 HET MSE C 1 8 HET MSE C 54 8 HET MSE C 84 7 HET NI C 125 1 HET 1PE B 125 16 HET 1PE B 126 16 HET 1PE A 125 16 SITE 1 AC1 3 HIS C -1 HOH C 134 HOH C 160 SITE 1 AC2 10 GLU B 42 TYR B 44 TRP B 69 PRO B 91 SITE 1 AC3 11 LEU A 6 LYS A 11 GLU A 33 LYS A 116 SITE 1 AC4 7 TRP A 39 GLU A 42 TYR A 44 TRP A 69 >HIS.A -2 67.24 76.11 36.01 66.31 76.78 37.77 66.77 76.44 36.89 3 0 25.69 -999 ? C16 1PE A 125 >HIS.A -1 66.86 70.00 32.27 68.76 69.34 31.66 67.81 69.67 31.97 3 0 27.34 -999 ? C16 1PE A 125 >HIS^A 0 63.29 74.09 36.74 63.46 72.86 38.43 63.38 73.48 37.59 3 0 21.54 -999 ? C16 1PE A 125 >MET?A 1 60.04 76.37 32.52 57.32 74.00 30.13 58.68 75.19 31.32 2 0 21.17 -999 ? OH6 1PE A 125 >ARG^A 2 61.18 81.90 34.78 59.84 84.22 36.34 60.51 83.06 35.56 2 0 24.49 -999 ? C16 1PE A 125 >VAL^A 3 54.52 79.57 33.10 53.35 77.75 32.59 53.93 78.66 32.84 3 0 19.00 -999 ? OH6 1PE A 125 >GLU^A 4 51.73 85.02 33.72 52.02 86.93 32.87 51.88 85.97 33.30 2 0 23.52 -999 ? OH6 1PE A 125 >LEU^A 5 48.43 81.11 35.99 48.91 79.01 36.02 48.67 80.06 36.00 3 0 15.36 -999 ? OH6 1PE A 125 >LEU^A 6 46.77 85.90 32.83 48.53 86.40 31.56 47.65 86.15 32.20 3 0 -21.84 -999 ? OH6 1PE A 125s >PHE.A 7 44.06 83.57 37.96 45.68 81.43 38.79 44.87 82.50 38.38 3 0 15.20 -999 ? OH6 1PE A 125 >GLU.A 8 38.62 86.63 34.95 36.61 85.99 35.10 37.62 86.31 35.03 2 0 19.84 -999 ? C25 1PE A 125 >SER.A 9 41.58 89.00 39.64 39.47 88.51 40.66 40.52 88.76 40.15 2 0 20.15 -999 ? C15 1PE A 125 >GLY.A 10 45.34 88.63 39.47 45.01 88.12 38.90 45.18 88.38 39.19 1 0 20.71 -999 ? OH6 1PE A 125 >LYS^A 11 48.16 86.65 38.06 52.02 91.01 36.09 50.09 88.83 37.08 2 0 -25.61 -999 ? OH6 1PE A 125s >CYH^A 12 51.10 84.46 39.05 50.04 81.89 39.66 50.57 83.17 39.35 2 0 15.91 -999 ? OH6 1PE A 125 >VAL^A 13 54.11 82.71 37.72 55.66 83.71 36.53 54.89 83.21 37.12 3 0 20.41 -999 ? OH6 1PE A 125 >ILE^A 14 53.85 78.01 38.29 52.46 77.57 37.95 53.15 77.79 38.12 3 0 15.33 -999 ? OH6 1PE A 125 >ASP^A 15 59.42 77.81 38.52 61.33 77.28 37.74 60.37 77.55 38.13 2 0 21.09 -999 ? C16 1PE A 125 >LEU^A 16 56.60 73.43 35.59 54.58 73.77 36.17 55.59 73.60 35.88 3 0 16.08 -999 ? C16 1PE A 125 >ASN^A 17 60.74 70.08 37.43 62.52 68.97 37.25 61.63 69.53 37.34 2 0 20.18 -999 ? C16 1PE A 125 >GLU.A 18 60.65 71.67 31.24 61.49 72.58 29.52 61.07 72.13 30.38 2 0 24.13 -999 ? C16 1PE A 125 >GLU.A 19 64.19 66.72 34.64 65.64 66.54 36.16 64.91 66.63 35.40 2 0 23.47 -999 ? C16 1PE A 125 >TYR~A 20 58.12 65.85 37.20 59.44 65.66 39.67 58.78 65.76 38.44 3 0 16.39 -999 ? C16 1PE A 125 >GLU~A 21 55.14 61.81 30.47 56.61 61.80 28.93 55.87 61.81 29.70 2 0 21.41 -999 ? C26 1PE A 125 >VAL~A 22 53.15 65.77 32.65 51.92 66.30 34.37 52.54 66.03 33.51 3 0 14.58 -999 ? C26 1PE A 125 >VAL~A 23 55.22 68.97 32.36 56.43 70.05 33.84 55.82 69.51 33.10 3 0 17.19 -999 ? C26 1PE A 125 >LYS~A 24 56.69 67.88 28.98 61.91 64.35 29.02 59.30 66.12 29.00 2 0 24.55 -999 ? C16 1PE A 125 >LEU~A 25 52.24 66.15 28.11 52.37 64.17 27.34 52.31 65.16 27.73 3 0 19.33 -999 ? C26 1PE A 125 >LEU~A 26 51.87 71.01 30.69 50.30 70.80 32.23 51.08 70.90 31.46 3 0 15.58 -999 ? OH6 1PE A 125 >LYS~A 27 54.48 72.38 27.30 60.66 72.80 26.47 57.57 72.59 26.89 2 0 25.71 -999 ? C26 1PE A 125 >GLU~A 28 54.65 69.00 23.34 56.05 70.47 22.59 55.35 69.74 22.97 2 0 25.63 -999 ? OH6 1PE A 125 >LYS~A 29 49.54 72.25 24.93 46.59 67.98 23.31 48.06 70.11 24.12 2 0 21.35 -999 ? OH6 1PE A 125 >ILE~A 30 51.49 76.21 27.04 51.95 76.76 28.27 51.72 76.48 27.66 3 0 20.53 -999 ? OH6 1PE A 125 >PRO.A 31 48.84 79.39 23.10 49.18 77.90 24.79 49.01 78.65 23.95 3 0 23.54 -999 ? OH6 1PE A 125 >PHE^A 32 45.82 74.98 28.20 46.81 74.09 30.66 46.32 74.54 29.43 3 0 16.39 -999 ? OH6 1PE A 125 >GLU^A 33 42.42 80.62 27.46 43.09 80.06 25.58 42.75 80.34 26.52 2 0 -21.86 -999 ? OH6 1PE A 125s >SER^A 34 40.75 76.90 31.70 40.79 74.83 33.10 40.77 75.87 32.40 2 0 12.72 -999 ? C25 1PE A 125 >VAL^A 35 38.40 77.75 34.56 36.20 77.91 34.15 37.30 77.83 34.36 3 0 13.71 -999 ? C25 1PE A 125 >VAL.A 36 39.31 78.03 38.26 40.47 79.59 39.39 39.89 78.81 38.82 3 0 11.47 -999 ? C25 1PE A 125 >ASN^A 37 37.64 74.59 41.03 36.95 74.06 39.12 37.30 74.33 40.07 2 0 8.01 -999 ? C25 1PE A 125 >THR^A 38 38.96 76.56 44.82 38.33 78.63 45.28 38.65 77.60 45.05 2 0 10.14 -999 ? C15 1PE A 125 >TRP.A 39 37.50 71.47 48.30 39.94 68.76 49.61 38.72 70.11 48.95 3 0 -4.33 -999 ? C14 1PE A 125s >GLY.A 40 40.15 75.92 50.78 40.27 76.01 49.91 40.21 75.96 50.35 1 0 9.14 -999 ? C15 1PE A 125 >GLU.A 41 43.40 79.39 51.71 44.37 80.46 53.26 43.88 79.92 52.49 2 0 13.67 -999 ? OH7 1PE A 125 >GLU^A 42 44.32 73.32 45.62 43.57 71.35 45.51 43.94 72.33 45.57 2 0 -3.15 -999 ? OH6 1PE A 125s >ILE^A 43 43.80 78.05 42.66 43.85 79.32 42.13 43.83 78.69 42.39 3 0 10.26 -999 ? OH6 1PE A 125 >TYR^A 44 41.16 72.33 41.75 38.59 71.64 42.50 39.88 71.99 42.12 3 0 -3.91 -999 ? C25 1PE A 125s >PHE^A 45 43.62 75.55 36.25 46.27 76.30 35.89 44.94 75.92 36.07 3 0 11.19 -999 ? OH6 1PE A 125 >SER^A 46 41.59 71.14 34.53 39.62 71.14 33.16 40.61 71.14 33.84 2 0 11.32 -999 ? C25 1PE A 125 >THR.A 47 44.17 70.77 31.75 45.96 70.40 32.97 45.06 70.58 32.36 2 0 11.93 -999 ? OH6 1PE A 125 >PRO.A 48 45.20 70.86 27.43 44.26 69.47 28.89 44.73 70.17 28.16 3 0 16.30 -999 ? OH6 1PE A 125 >VAL.A 49 46.92 66.48 29.56 49.01 67.13 29.64 47.96 66.80 29.60 3 0 15.76 -999 ? OH6 1PE A 125 >ASN.A 50 45.02 62.27 30.47 44.53 60.53 31.54 44.77 61.40 31.00 2 0 14.88 -999 ? C26 1PE A 125 >VAL.A 51 49.17 61.48 32.82 51.20 62.10 32.28 50.19 61.79 32.55 3 0 15.07 -999 ? C26 1PE A 125 >GLN.A 52 46.05 58.17 34.61 44.92 59.48 35.87 45.49 58.83 35.24 2 0 12.01 -999 ? C26 1PE A 125 >LYS.A 53 51.73 57.93 36.56 54.85 59.31 34.79 53.29 58.62 35.68 2 0 17.31 -999 ? C26 1PE A 125 >MET?A 54 53.35 60.21 39.14 50.05 61.56 41.55 51.70 60.89 40.35 2 0 9.51 -999 ? C16 1PE A 125 >GLU.A 55 57.91 60.76 37.06 56.62 61.95 35.89 57.27 61.36 36.47 2 0 16.85 -999 ? C16 1PE A 125 >ASN.A 56 57.47 63.87 42.48 58.01 64.82 44.32 57.74 64.35 43.40 2 0 14.17 -999 ? C16 1PE A 125 >PRO^A 57 54.02 59.51 44.28 54.06 61.78 44.09 54.04 60.64 44.19 3 0 12.25 -999 ? C16 1PE A 125 >ARG^A 58 55.91 64.44 48.04 58.76 65.73 48.12 57.33 65.09 48.08 2 0 14.88 -999 ? C16 1PE A 125 >GLU.A 59 49.55 60.81 49.88 49.21 58.89 50.68 49.38 59.85 50.28 2 0 11.38 -999 ? C16 1PE A 125 >VAL.A 60 51.26 66.40 52.09 51.53 66.44 54.27 51.40 66.42 53.18 3 0 10.21 -999 ? OH7 1PE A 125 >VAL.A 61 52.57 69.50 50.37 51.06 69.60 48.80 51.82 69.55 49.58 3 0 8.70 -999 ? C16 1PE A 125 >GLU.A 62 56.36 71.63 51.58 56.32 71.51 53.72 56.34 71.57 52.65 2 0 14.75 -999 ? OH7 1PE A 125 >ILE.A 63 53.19 77.50 51.75 52.66 78.46 52.55 52.93 77.98 52.15 3 0 14.36 -999 ? OH7 1PE A 125 >GLY.A 64 53.86 77.36 47.17 53.60 76.66 47.32 53.73 77.01 47.25 1 0 13.61 -999 ? OH7 1PE A 125 >ASP^A 65 53.60 72.53 46.49 55.35 71.91 47.51 54.48 72.22 47.00 2 0 11.99 -999 ? C16 1PE A 125 >VAL^A 66 52.33 73.16 42.32 52.44 74.39 40.50 52.39 73.77 41.41 3 0 10.96 -999 ? C16 1PE A 125 >GLY^A 67 50.72 69.73 41.96 50.46 70.30 41.41 50.59 70.02 41.69 1 0 7.72 -999 ? C16 1PE A 125 >TYR^A 68 49.03 66.62 36.85 47.49 65.28 34.91 48.26 65.95 35.88 3 0 10.21 -999 ? C26 1PE A 125 >TRP^A 69 44.53 64.79 42.89 40.77 65.40 42.08 42.65 65.09 42.48 3 0 -3.29 -999 ? C26 1PE A 125s >PRO~A 70 47.53 61.99 38.62 45.78 63.30 38.42 46.65 62.65 38.52 3 0 8.54 -999 ? C26 1PE A 125 >PRO~A 71 42.61 61.53 40.98 42.59 62.30 38.85 42.60 61.92 39.91 3 0 7.35 -999 ? C26 1PE A 125 >GLY~A 72 40.78 65.60 37.55 41.54 65.35 37.33 41.16 65.47 37.44 1 0 7.29 -999 ? OH5 1PE A 125 >LYS.A 73 43.69 66.12 35.16 40.31 61.98 32.75 42.00 64.05 33.95 2 0 12.04 -999 ? C23 1PE A 125 >ALA^A 74 44.21 69.30 37.16 43.33 69.36 38.38 43.77 69.33 37.77 2 0 5.96 -999 ? OH6 1PE A 125 >LEU^A 75 47.60 72.78 37.12 49.51 72.82 36.15 48.55 72.80 36.64 3 0 10.58 -999 ? OH6 1PE A 125 >CYH^A 76 46.79 72.56 41.65 45.54 70.09 41.95 46.16 71.32 41.80 2 0 4.09 -999 ? OH6 1PE A 125 >LEU^A 77 48.03 77.03 42.72 48.39 77.56 40.69 48.21 77.29 41.71 3 0 10.66 -999 ? OH6 1PE A 125 >PHE^A 78 48.66 72.86 47.18 47.44 70.57 46.13 48.05 71.71 46.66 3 0 -5.53 -999 ? C16 1PE A 125s >PHE.A 79 46.96 79.98 47.97 44.31 80.11 47.26 45.64 80.05 47.62 3 0 11.84 -999 ? OH7 1PE A 125 >GLY.A 80 47.39 77.46 52.38 47.27 76.83 51.77 47.33 77.15 52.07 1 0 11.25 -999 ? OH7 1PE A 125 >LYS.A 81 45.46 74.63 53.95 48.19 75.78 58.71 46.82 75.20 56.33 2 0 14.55 -999 ? OH2 1PE B 126 >THR.A 82 42.76 72.60 52.18 43.71 70.89 51.29 43.24 71.74 51.73 2 0 5.07 -999 ? OH7 1PE A 125 >PRO.A 83 38.49 72.04 52.14 40.17 71.64 53.53 39.33 71.84 52.84 3 0 8.12 -999 ? OH7 1PE A 125 >MET?A 84 41.57 68.08 54.84 40.76 65.39 52.66 41.16 66.73 53.75 2 0 7.08 -999 ? C24 1PE A 125 >SER.A 85 43.83 69.10 57.71 46.03 68.62 58.71 44.93 68.86 58.21 2 0 12.09 -999 ? OH7 1PE A 125 >ASP.A 86 43.79 71.38 61.87 44.80 69.94 63.18 44.29 70.66 62.52 2 0 15.78 -999 ? C12 1PE B 126 >ASP.A 87 48.76 70.36 62.02 48.56 68.26 61.72 48.66 69.31 61.87 2 0 15.66 -999 ? OH7 1PE A 125 >LYS.A 88 49.52 70.67 57.29 49.29 65.90 59.65 49.41 68.29 58.47 2 0 14.20 -999 ? OH7 1PE A 125 >ILE.A 89 49.19 72.06 52.69 49.20 73.32 51.91 49.19 72.69 52.30 3 0 8.88 -999 ? OH7 1PE A 125 >GLN.A 90 46.04 65.58 53.48 45.39 64.47 55.16 45.72 65.02 54.32 2 0 9.34 -999 ? OH7 1PE A 125 >PRO.A 91 47.86 66.56 48.67 46.12 67.42 49.75 46.99 66.99 49.21 3 0 -4.33 -999 ? OH7 1PE A 125s >ALA.A 92 42.51 65.30 48.67 41.40 65.55 47.70 41.95 65.42 48.19 2 0 -3.50 -999 ? C24 1PE A 125s >SER.A 93 44.65 62.51 47.31 43.70 61.93 45.17 44.17 62.22 46.24 2 0 5.65 -999 ? C26 1PE A 125 >ALA.A 94 48.25 62.30 46.19 49.06 61.03 46.06 48.65 61.66 46.12 2 0 8.36 -999 ? C16 1PE A 125 >VAL^A 95 49.38 64.89 43.67 48.73 66.85 44.50 49.06 65.87 44.08 3 0 5.45 -999 ? C16 1PE A 125 >ASN^A 96 52.52 64.54 40.03 54.36 63.83 39.29 53.44 64.18 39.66 2 0 12.63 -999 ? C16 1PE A 125 >VAL^A 97 54.49 67.87 42.87 54.66 68.78 44.80 54.58 68.33 43.83 3 0 10.52 -999 ? C16 1PE A 125 >ILE^A 98 55.07 69.04 38.45 53.89 68.77 37.79 54.48 68.91 38.12 3 0 12.79 -999 ? C16 1PE A 125 >GLY^A 99 56.97 72.86 40.60 56.43 72.61 41.19 56.70 72.74 40.89 1 0 14.61 -999 ? C16 1PE A 125 >ILE^A 101 53.45 79.64 43.48 52.19 79.73 43.76 52.82 79.69 43.62 3 0 14.78 -999 ? C16 1PE A 125 >VAL^A 102 57.54 81.84 42.25 58.76 80.85 40.69 58.15 81.35 41.47 3 0 19.86 -999 ? C16 1PE A 125 >GLU^A 103 57.43 86.05 40.16 57.79 86.78 38.24 57.61 86.41 39.20 2 0 24.46 -999 ? C16 1PE A 125 >GLY~A 104 52.25 86.33 42.78 52.61 85.75 43.22 52.43 86.04 43.00 1 0 20.24 -999 ? OH6 1PE A 125 >LEU~A 105 52.71 83.26 46.58 52.59 81.54 47.91 52.65 82.40 47.25 3 0 16.66 -999 ? OH7 1PE A 125 >ASP~A 107 47.78 87.47 42.95 48.44 89.39 42.32 48.11 88.43 42.64 2 0 21.64 -999 ? OH6 1PE A 125 >LEU~A 108 46.92 82.55 45.06 48.13 81.78 43.39 47.52 82.17 44.22 3 0 14.40 -999 ? OH6 1PE A 125 >LYS~A 110 41.96 86.99 45.53 45.98 91.75 44.60 43.97 89.37 45.07 2 0 19.67 -999 ? OH2 1PE B 125 >ILE~A 111 41.99 83.46 42.22 42.36 84.18 41.06 42.17 83.82 41.64 3 0 15.30 -999 ? C15 1PE A 125 >LYS.A 112 37.35 83.43 42.87 36.54 86.56 47.18 36.94 85.00 45.02 2 0 18.39 -999 ? C15 1PE A 125 >ASP.A 113 34.72 79.36 42.50 35.64 78.00 43.70 35.18 78.68 43.10 2 0 10.30 -999 ? C25 1PE A 125 >GLY.A 114 34.78 80.34 38.14 35.43 80.67 38.35 35.10 80.51 38.24 1 0 14.14 -999 ? C25 1PE A 125 >GLU.A 115 37.89 84.60 38.79 39.41 85.78 39.68 38.65 85.19 39.23 2 0 17.70 -999 ? C25 1PE A 125 >LYS^A 116 38.91 82.08 33.64 34.80 84.19 29.45 36.85 83.14 31.55 2 0 -22.03 -999 ? C25 1PE A 125s >VAL^A 117 42.65 81.38 33.53 43.90 79.81 34.59 43.28 80.59 34.06 3 0 15.68 -999 ? OH6 1PE A 125 >ALA^A 118 44.99 81.89 30.51 45.15 83.19 29.83 45.07 82.54 30.17 2 0 20.62 -999 ? OH6 1PE A 125 >VAL^A 119 47.95 79.50 30.76 47.81 77.46 31.58 47.88 78.48 31.17 3 0 17.21 -999 ? OH6 1PE A 125 >ARG^A 120 49.17 82.32 26.94 46.12 82.01 26.44 47.64 82.17 26.69 2 0 22.53 -999 ? OH6 1PE A 125 >PHE^A 121 55.54 79.05 27.19 55.16 76.49 26.27 55.35 77.77 26.73 3 0 23.57 -999 ? OH6 1PE A 125 >ALA.A 122 56.23 83.56 31.11 56.96 83.37 32.43 56.60 83.47 31.77 2 0 23.78 -999 ? OH6 1PE A 125 >SER.A 123 57.47 86.58 29.22 55.49 87.38 28.11 56.48 86.98 28.67 2 0 27.92 -999 ? OH6 1PE A 125 >SER.A 124 60.47 87.08 31.48 59.69 88.10 33.50 60.08 87.59 32.49 2 0 28.10 -999 ? OH6 1PE A 125 >HIS.B -2 60.36 91.60 50.01 58.28 91.35 49.90 59.32 91.48 49.96 3 0 22.05 -999 ? C12 1PE B 125 >HIS^B 0 57.78 87.79 52.67 57.23 87.95 50.65 57.51 87.87 51.66 3 0 23.14 -999 ? OH2 1PE B 126 >MET?B 1 58.13 89.32 58.33 59.65 91.90 61.39 58.89 90.61 59.86 2 0 18.98 -999 ? C26 1PE B 126 >ARG^B 2 54.55 84.49 57.49 51.52 83.80 57.48 53.03 84.15 57.49 2 0 14.59 -999 ? OH2 1PE B 126 >VAL^B 3 53.11 89.65 62.34 53.88 91.67 62.96 53.50 90.66 62.65 3 0 13.78 -999 ? C14 1PE B 126 >GLU^B 4 48.18 86.86 64.91 47.87 85.01 65.90 48.03 85.93 65.41 2 0 6.61 -999 ? OH2 1PE B 126 >LEU^B 5 47.03 92.31 64.50 48.43 93.75 63.69 47.73 93.03 64.09 3 0 9.74 -999 ? C15 1PE B 126 >LEU^B 6 45.65 88.72 69.04 47.04 87.05 68.96 46.35 87.88 69.00 3 0 -4.31 -999 ? C14 1PE B 126s >PHE.B 7 42.18 93.13 66.41 43.71 94.15 64.36 42.94 93.64 65.38 3 0 -8.05 -999 ? C25 1PE B 126s >GLU.B 8 39.59 93.07 72.94 38.79 94.75 73.91 39.19 93.91 73.42 2 0 5.89 -999 ? C25 1PE B 126 >SER.B 9 36.83 90.57 68.28 35.37 92.44 68.68 36.10 91.50 68.48 2 0 9.27 -999 ? C25 1PE B 126 >GLY.B 10 39.13 88.81 65.87 39.61 89.23 66.40 39.37 89.02 66.14 1 0 5.43 -999 ? OH2 1PE B 126 >CYH^B 12 44.65 88.85 61.33 45.12 91.62 60.98 44.88 90.23 61.16 2 0 10.63 -999 ? OH2 1PE B 126 >VAL^B 13 48.14 88.30 60.02 49.23 86.39 60.16 48.68 87.35 60.09 3 0 11.07 -999 ? OH2 1PE B 126 >ILE^B 14 50.10 92.40 58.58 49.84 93.42 59.64 49.97 92.91 59.11 3 0 14.83 -999 ? OH2 1PE B 126 >ASP^B 15 53.13 89.55 54.82 54.91 88.87 54.00 54.02 89.21 54.41 2 0 19.88 -999 ? OH2 1PE B 126 >LEU^B 16 55.94 93.95 57.70 54.33 94.94 58.79 55.13 94.44 58.24 3 0 15.82 -999 ? C12 1PE B 125 >ASN^B 17 58.59 94.73 52.80 60.31 94.70 51.57 59.45 94.71 52.18 2 0 20.05 -999 ? C12 1PE B 125 >GLU.B 18 62.61 92.73 58.34 63.21 90.89 59.15 62.91 91.81 58.75 2 0 23.15 -999 ? C26 1PE B 126 >GLU.B 19 64.09 94.58 51.95 64.30 94.30 49.87 64.19 94.44 50.91 2 0 23.81 -999 ? C12 1PE B 125 >TYR~B 20 59.68 99.35 53.78 58.61 99.34 51.19 59.15 99.34 52.49 3 0 16.29 -999 ? C12 1PE B 125 >GLU~B 21 64.66 102.79 59.53 66.48 101.67 59.81 65.57 102.23 59.67 2 0 21.59 -999 ? C12 1PE B 125 >VAL~B 22 60.07 101.22 60.13 57.92 101.68 59.76 59.00 101.45 59.94 3 0 14.65 -999 ? C12 1PE B 125 >VAL~B 23 59.69 97.46 59.74 58.81 96.15 58.26 59.25 96.81 59.00 3 0 17.09 -999 ? C12 1PE B 125 >LYS~B 24 63.22 96.81 61.15 66.22 96.30 56.70 64.72 96.56 58.93 2 0 23.19 -999 ? C12 1PE B 125 >LEU~B 25 62.26 100.58 64.02 63.89 101.99 63.90 63.08 101.29 63.96 3 0 19.43 -999 ? C12 1PE B 125 >LEU~B 26 58.01 97.29 63.76 56.23 98.56 63.50 57.12 97.92 63.63 3 0 15.91 -999 ? C12 1PE B 125 >LYS~B 27 60.88 94.07 64.89 64.90 89.92 62.08 62.89 92.00 63.48 2 0 22.43 -999 ? OH7 1PE B 126 >GLU~B 28 65.16 96.31 66.99 65.72 94.24 66.96 65.44 95.27 66.98 2 0 20.63 -999 ? OH7 1PE B 126 >LYS~B 29 59.73 96.40 69.72 61.47 100.99 72.14 60.60 98.70 70.93 2 0 17.30 -999 ? C16 1PE B 126 >ILE~B 30 57.32 92.61 67.85 56.51 92.18 66.77 56.92 92.40 67.31 3 0 13.02 -999 ? C26 1PE B 126 >PRO.B 31 56.73 90.71 73.14 56.60 91.96 71.29 56.67 91.34 72.21 3 0 9.95 -999 ? OH7 1PE B 126 >PHE^B 32 54.15 96.85 70.42 53.58 97.59 67.81 53.87 97.22 69.11 3 0 10.46 -999 ? C26 1PE B 126 >GLU^B 33 49.72 94.17 74.31 51.46 93.77 75.34 50.59 93.97 74.82 2 0 -4.74 -999 ? C16 1PE B 126s >SER^B 34 48.13 99.04 71.62 48.38 100.92 70.04 48.26 99.98 70.83 2 0 9.67 -999 ? C26 1PE B 126 >VAL^B 35 44.53 100.31 71.28 43.58 101.19 73.02 44.05 100.75 72.15 3 0 8.71 -999 ? C26 1PE B 126 >VAL^B 36 42.65 100.43 68.05 41.98 98.68 66.91 42.31 99.55 67.48 3 0 9.90 -999 ? C15 1PE B 126 >ASN^B 37 41.48 104.54 66.23 42.37 105.13 68.09 41.93 104.84 67.16 2 0 7.89 -999 ? C23 1PE B 125 >THR^B 38 38.67 102.94 63.15 37.04 101.65 63.76 37.85 102.30 63.45 2 0 9.84 -999 ? C13 1PE B 125 >TRP.B 39 38.27 108.59 60.32 40.33 109.92 57.25 39.30 109.25 58.79 3 0 4.08 -999 ? C24 1PE B 125 >GLY.B 40 35.78 104.11 57.88 36.33 103.76 58.46 36.05 103.94 58.17 1 0 9.32 -999 ? C13 1PE B 125 >GLU.B 41 35.06 99.79 55.77 34.21 98.51 54.32 34.63 99.15 55.05 2 0 13.75 -999 ? OH2 1PE B 125 >GLU^B 42 42.72 102.95 58.43 43.47 104.92 58.45 43.09 103.93 58.44 2 0 -2.72 -999 ? OH3 1PE B 125s >ILE^B 43 41.86 98.69 61.92 41.43 97.53 62.58 41.64 98.11 62.25 3 0 9.83 -999 ? OH3 1PE B 125 >TYR^B 44 44.24 104.59 62.91 42.65 106.65 63.94 43.44 105.62 63.43 3 0 -3.39 -999 ? C23 1PE B 125s >PHE^B 45 47.35 99.56 66.12 48.52 97.37 64.82 47.93 98.46 65.47 3 0 10.67 -999 ? C15 1PE B 126 >SER^B 46 49.90 103.72 67.64 49.89 105.98 68.02 49.89 104.85 67.83 2 0 9.16 -999 ? C23 1PE B 125 >THR.B 47 53.24 101.94 67.94 53.68 101.50 65.88 53.46 101.72 66.91 2 0 12.22 -999 ? C23 1PE B 125 >PRO.B 48 56.42 100.38 70.49 55.89 102.35 69.60 56.15 101.37 70.04 3 0 13.88 -999 ? C26 1PE B 126 >VAL.B 49 58.33 103.38 66.62 59.03 101.84 65.24 58.68 102.61 65.93 3 0 15.86 -999 ? C22 1PE B 125 >ASN.B 50 58.83 108.00 66.55 58.65 110.04 65.94 58.74 109.02 66.24 2 0 15.12 -999 ? C22 1PE B 125 >VAL.B 51 60.01 107.35 61.85 61.10 105.62 61.02 60.56 106.49 61.44 3 0 15.33 -999 ? C22 1PE B 125 >GLN.B 52 59.06 112.41 61.47 59.63 114.50 61.95 59.35 113.45 61.71 2 0 15.11 -999 ? C15 1PE B 125 >MET?B 54 58.92 107.14 54.12 54.83 108.37 54.71 56.88 107.75 54.41 2 0 9.58 -999 ? C12 1PE B 125 >GLU.B 55 62.29 103.61 52.63 61.84 102.90 54.56 62.06 103.26 53.59 2 0 16.91 -999 ? C12 1PE B 125 >ASN.B 56 56.83 102.52 49.71 55.39 101.88 48.27 56.11 102.20 48.99 2 0 14.32 -999 ? C12 1PE B 125 >PRO^B 57 56.22 108.45 49.53 55.27 106.55 50.27 55.75 107.50 49.90 3 0 12.54 -999 ? C12 1PE B 125 >ARG^B 58 52.12 104.32 46.77 53.72 103.27 44.36 52.92 103.79 45.56 2 0 15.82 -999 ? C12 1PE B 125 >GLU.B 59 49.62 110.92 48.57 49.82 112.86 47.81 49.72 111.89 48.19 2 0 11.72 -999 ? OH2 1PE B 125 >VAL.B 60 46.03 106.03 47.38 44.82 106.41 45.60 45.43 106.22 46.49 3 0 10.25 -999 ? OH2 1PE B 125 >VAL.B 61 46.14 102.42 48.55 46.23 102.87 50.74 46.19 102.64 49.64 3 0 8.54 -999 ? OH2 1PE B 125 >GLU.B 62 46.06 98.56 45.60 44.48 99.09 44.29 45.27 98.82 44.94 2 0 14.81 -999 ? OH2 1PE B 125 >ILE.B 63 41.24 95.92 49.27 39.86 95.53 49.31 40.55 95.72 49.29 3 0 14.25 -999 ? OH2 1PE B 125 >GLY.B 64 44.81 94.73 51.98 44.94 95.50 51.90 44.88 95.12 51.94 1 0 13.35 -999 ? OH2 1PE B 125 >ASP^B 65 47.76 98.61 51.41 48.09 98.27 49.34 47.93 98.44 50.37 2 0 12.10 -999 ? OH2 1PE B 125 >VAL^B 66 49.30 97.96 55.45 49.75 96.48 57.00 49.52 97.22 56.23 3 0 10.69 -999 ? C12 1PE B 125 >GLY^B 67 50.52 101.52 55.94 50.43 101.09 56.61 50.48 101.31 56.27 1 0 7.54 -999 ? C12 1PE B 125 >TYR^B 68 54.70 103.79 59.87 55.81 105.24 62.00 55.26 104.52 60.93 3 0 10.48 -999 ? C12 1PE B 125 >TRP^B 69 49.22 109.03 58.14 47.39 110.45 61.32 48.31 109.74 59.73 3 0 -3.51 -999 ? C22 1PE B 125s >PRO~B 70 55.18 108.89 58.59 53.65 108.62 60.24 54.42 108.76 59.41 3 0 8.97 -999 ? C22 1PE B 125 >PRO~B 71 51.23 112.34 60.18 52.15 111.18 61.89 51.69 111.76 61.03 3 0 7.51 -999 ? OH5 1PE B 125 >GLY~B 72 50.30 108.98 64.67 51.00 108.77 64.30 50.65 108.87 64.48 1 0 7.14 -999 ? C23 1PE B 125 >ALA^B 74 50.49 104.31 63.47 49.14 105.02 63.31 49.81 104.67 63.39 2 0 5.96 -999 ? C23 1PE B 125 >LEU^B 75 50.38 99.62 62.23 52.19 98.54 61.88 51.29 99.08 62.06 3 0 10.75 -999 ? OH3 1PE B 125 >CYH^B 76 47.14 101.29 59.42 47.54 104.06 59.44 47.34 102.67 59.43 2 0 4.10 -999 ? C12 1PE B 125 >LEU^B 77 44.67 97.28 58.87 45.91 96.13 60.31 45.29 96.70 59.59 3 0 10.43 -999 ? OH3 1PE B 125 >PHE^B 78 44.46 101.26 54.26 45.69 103.56 55.28 45.08 102.41 54.77 3 0 5.21 -999 ? OH2 1PE B 125 >PHE.B 79 39.02 96.45 56.34 37.51 97.48 58.40 38.27 96.97 57.37 3 0 12.07 -999 ? OH2 1PE B 125 >GLY.B 80 37.96 99.29 52.37 38.59 99.72 52.79 38.27 99.50 52.58 1 0 11.19 -999 ? OH2 1PE B 125 >THR.B 82 38.10 105.74 54.31 40.13 106.42 53.99 39.12 106.08 54.15 2 0 5.24 -999 ? OH2 1PE B 125 >PRO.B 83 36.03 108.57 56.94 36.40 108.33 54.74 36.22 108.45 55.84 3 0 8.27 -999 ? C24 1PE B 125 >MET?B 84 38.49 110.72 52.26 40.83 112.79 53.59 39.66 111.75 52.92 2 0 6.63 -999 ? C14 1PE B 125 >SER.B 85 36.88 109.28 49.13 37.52 108.70 46.88 37.20 108.99 48.01 2 0 12.13 -999 ? OH2 1PE B 125 >ASP.B 87 35.58 107.16 43.51 37.20 108.52 43.38 36.39 107.84 43.44 2 0 15.24 -999 ? OH2 1PE B 125 >ILE.B 89 41.34 102.79 49.72 41.17 101.56 50.52 41.26 102.18 50.12 3 0 8.90 -999 ? OH2 1PE B 125 >GLN.B 90 42.88 109.90 49.63 42.08 111.62 48.70 42.48 110.76 49.16 2 0 9.41 -999 ? OH2 1PE B 125 >PRO.B 91 46.38 107.09 52.26 44.26 107.57 52.80 45.32 107.33 52.53 3 0 -4.19 -999 ? OH2 1PE B 125s >ALA.B 92 44.25 111.00 55.36 44.24 111.11 56.89 44.24 111.06 56.13 2 0 -3.24 -999 ? C14 1PE B 125s >SER.B 93 47.76 111.87 54.27 48.95 112.31 56.39 48.36 112.09 55.33 2 0 6.15 -999 ? C22 1PE B 125 >ALA.B 94 50.49 109.76 52.73 51.71 110.21 51.92 51.10 109.99 52.32 2 0 8.70 -999 ? C12 1PE B 125 >VAL^B 95 51.28 106.46 54.42 49.29 105.58 54.63 50.29 106.02 54.52 3 0 5.53 -999 ? C12 1PE B 125 >ASN^B 96 55.50 104.26 54.87 57.29 103.52 54.05 56.39 103.89 54.46 2 0 12.58 -999 ? C12 1PE B 125 >VAL^B 97 52.93 101.10 52.32 51.31 100.73 50.93 52.12 100.91 51.63 3 0 10.65 -999 ? C12 1PE B 125 >ILE^B 98 55.51 98.89 55.53 55.48 99.62 56.76 55.49 99.25 56.15 3 0 12.62 -999 ? C12 1PE B 125 >GLY^B 99 53.10 95.30 53.76 52.58 95.89 53.57 52.84 95.60 53.66 1 0 14.43 -999 ? C12 1PE B 125 >ILE^B 101 45.77 92.30 55.46 44.88 92.96 56.15 45.32 92.63 55.81 3 0 14.62 -999 ? C12 1PE B 125 >VAL^B 102 47.62 88.01 54.32 49.84 87.88 54.51 48.73 87.94 54.42 3 0 15.85 -999 ? OH2 1PE B 126 >GLU^B 103 46.97 84.42 57.03 47.82 82.94 58.35 47.39 83.68 57.69 2 0 11.75 -999 ? OH2 1PE B 126 >GLY~B 104 42.07 87.38 58.51 42.22 87.73 57.82 42.15 87.56 58.16 1 0 10.11 -999 ? OH2 1PE B 126 >LEU~B 105 41.15 90.28 54.67 41.26 92.03 53.40 41.21 91.15 54.04 3 0 15.63 -999 ? OH2 1PE B 126 >ASP~B 107 38.93 88.97 61.55 38.47 87.01 62.31 38.70 87.99 61.93 2 0 7.14 -999 ? OH2 1PE B 126 >LEU~B 108 39.71 93.82 59.32 41.82 93.54 59.63 40.76 93.68 59.47 3 0 12.62 -999 ? OH2 1PE B 126 >ILE~B 111 38.40 95.31 64.63 38.88 94.27 65.36 38.64 94.79 64.99 3 0 10.04 -999 ? C25 1PE B 126 >LYS.B 112 35.51 98.04 67.12 31.05 96.64 64.73 33.28 97.34 65.93 2 0 15.88 -999 ? C25 1PE B 126 >ASP.B 113 36.44 102.69 68.11 36.82 103.62 66.36 36.63 103.16 67.24 2 0 9.85 -999 ? C13 1PE B 125 >GLY.B 114 38.72 100.99 71.54 38.85 100.40 71.03 38.78 100.69 71.28 1 0 10.93 -999 ? C25 1PE B 126 >GLU.B 115 37.89 95.89 70.18 37.53 94.29 68.81 37.71 95.09 69.49 2 0 7.90 -999 ? C25 1PE B 126 >VAL^B 117 45.47 94.76 70.15 46.35 95.61 68.27 45.91 95.18 69.21 3 0 5.34 -999 ? C15 1PE B 126 >ALA^B 118 48.39 92.45 70.86 48.21 91.17 71.70 48.30 91.81 71.28 2 0 3.87 -999 ? C15 1PE B 126 >VAL^B 119 51.15 92.68 68.27 51.63 94.54 67.18 51.39 93.61 67.73 3 0 8.80 -999 ? C26 1PE B 126 >ARG^B 120 52.62 88.97 70.91 51.61 90.80 73.23 52.12 89.89 72.07 2 0 5.07 -999 ? OH7 1PE B 126 >PHE^B 121 57.74 88.07 65.83 59.54 90.14 66.17 58.64 89.10 66.00 3 0 15.23 -999 ? OH7 1PE B 126 >ALA.B 122 53.05 85.09 63.75 52.66 85.09 62.28 52.85 85.09 63.02 2 0 12.49 -999 ? OH2 1PE B 126 >SER.B 123 53.25 81.46 64.98 52.44 81.79 67.16 52.85 81.63 66.07 2 0 11.17 -999 ? OH2 1PE B 126 >SER.B 124 53.14 80.07 61.49 50.75 79.92 61.10 51.94 79.99 61.29 2 0 12.46 -999 ? OH2 1PE B 126 >HIS.C -4 26.67 135.72 84.82 24.66 135.43 85.33 25.66 135.58 85.07 3 0 14.25 -999 ? NI NI C 125 >HIS.C -3 33.85 135.38 86.59 33.97 135.94 88.61 33.91 135.66 87.60 3 0 5.98 -999 ? NI NI C 125 >HIS.C -2 33.03 130.03 82.76 30.97 129.65 82.87 32.00 129.84 82.81 3 0 10.37 -999 ? NI NI C 125 >HIS.C -1 39.19 130.21 86.51 38.59 130.81 88.42 38.89 130.51 87.46 3 0 -3.56 -999 ? NI NI C 125s >HIS^C 0 39.12 131.10 79.32 37.22 130.77 78.46 38.17 130.94 78.89 3 0 11.17 -999 ? NI NI C 125 >MET?C 1 44.73 129.76 80.53 47.18 126.44 81.42 45.96 128.10 80.97 2 0 13.59 -999 ? NI NI C 125 >ARG^C 2 46.23 135.38 77.45 47.33 136.84 74.94 46.78 136.11 76.19 2 0 17.48 -999 ? NI NI C 125 >VAL^C 3 49.34 129.26 76.21 49.17 127.05 76.42 49.26 128.15 76.32 3 0 17.74 -999 ? NI NI C 125 >GLU^C 4 53.27 132.29 73.12 54.95 133.54 73.48 54.11 132.92 73.30 2 0 22.90 -999 ? NI NI C 125 >LEU^C 5 51.90 127.10 70.11 50.43 125.70 70.93 51.17 126.40 70.52 3 0 15.28 -999 ? OH6 1PE B 125 >LEU^C 6 57.45 128.93 70.52 57.33 130.33 72.15 57.39 129.63 71.33 3 0 21.43 -999 ? OH6 1PE B 125 >PHE.C 7 54.71 126.58 65.55 52.10 125.98 66.38 53.41 126.28 65.97 3 0 14.83 -999 ? OH6 1PE B 125 >GLU.C 8 61.14 124.90 64.15 62.21 123.33 63.25 61.67 124.11 63.70 2 0 19.78 -999 ? C15 1PE B 125 >SER.C 9 58.43 129.49 61.34 58.54 127.89 59.56 58.48 128.69 60.45 2 0 19.51 -999 ? C15 1PE B 125 >GLY.C 10 56.03 131.36 63.60 56.32 130.69 64.05 56.17 131.03 63.83 1 0 20.10 -999 ? OH6 1PE B 125 >LYS^C 11 54.11 131.36 66.86 56.74 136.21 67.51 55.43 133.78 67.19 2 0 24.91 -999 ? OH6 1PE B 125 >CYH^C 12 50.60 131.82 68.15 49.30 129.32 67.97 49.95 130.57 68.06 2 0 15.76 -999 ? OH6 1PE B 125 >VAL^C 13 48.74 132.21 71.42 49.08 133.84 72.86 48.91 133.02 72.14 3 0 20.31 -999 ? NI NI C 125 >ILE^C 14 45.78 128.52 72.03 46.48 127.27 71.67 46.13 127.89 71.85 3 0 15.19 -999 ? C16 1PE B 125 >ASP^C 15 42.34 131.68 75.04 41.85 132.48 76.90 42.10 132.08 75.97 2 0 13.26 -999 ? NI NI C 125 >LEU^C 16 43.29 126.17 77.03 44.25 125.12 75.38 43.77 125.65 76.21 3 0 16.00 -999 ? C16 1PE B 125 >ASN^C 17 37.67 126.55 78.42 36.09 126.79 79.84 36.88 126.67 79.13 2 0 12.17 -999 ? NI NI C 125 >GLU.C 18 42.14 126.61 83.10 43.04 127.50 84.79 42.59 127.05 83.94 2 0 8.65 -999 ? NI NI C 125 >TYR~C 20 36.99 121.65 78.33 34.80 122.86 77.08 35.90 122.26 77.70 3 0 16.33 -999 ? C16 1PE B 125 >GLU~C 21 40.16 115.52 83.06 40.37 115.95 85.13 40.26 115.74 84.09 2 0 17.92 -999 ? NI NI C 125 >VAL~C 22 42.31 117.64 79.34 42.34 117.62 77.14 42.33 117.63 78.24 3 0 14.70 -999 ? C16 1PE B 125 >VAL~C 23 43.15 121.35 79.88 42.32 123.25 79.15 42.74 122.30 79.52 3 0 15.46 -999 ? NI NI C 125 >LYS~C 24 43.73 120.70 83.61 39.34 122.61 86.04 41.53 121.66 84.82 2 0 11.23 -999 ? NI NI C 125 >LEU~C 25 45.58 116.45 82.20 44.67 114.91 83.40 45.12 115.68 82.80 3 0 19.50 -999 ? C16 1PE B 125 >LEU~C 26 47.17 120.36 78.78 47.04 119.53 76.76 47.11 119.95 77.77 3 0 15.72 -999 ? C16 1PE B 125 >LYS~C 27 48.50 122.52 82.45 45.83 127.02 85.82 47.17 124.77 84.13 2 0 10.11 -999 ? NI NI C 125 >LYS~C 29 52.70 119.04 81.69 53.06 113.89 83.00 52.88 116.47 82.35 2 0 22.28 -999 ? C26 1PE B 125 >ILE~C 30 52.83 123.78 80.46 52.17 124.73 79.56 52.50 124.26 80.01 3 0 18.99 -999 ? NI NI C 125 >PRO.C 31 58.39 123.70 81.08 56.33 123.20 80.34 57.36 123.45 80.71 3 0 22.77 -999 ? NI NI C 125 >PHE^C 32 54.39 119.50 76.54 51.87 119.80 75.37 53.13 119.65 75.95 3 0 16.69 -999 ? OH6 1PE B 125 >GLU^C 33 59.91 121.33 73.70 60.27 120.96 75.76 60.09 121.15 74.73 2 0 21.72 -999 ? OH6 1PE B 125 >SER^C 34 56.27 118.13 70.39 54.29 116.82 69.78 55.28 117.47 70.09 2 0 12.66 -999 ? C15 1PE B 125 >VAL^C 35 56.48 117.86 66.57 58.13 116.65 65.72 57.31 117.26 66.15 3 0 13.69 -999 ? C15 1PE B 125 >VAL.C 36 53.99 119.39 64.16 53.61 121.48 63.75 53.80 120.43 63.96 3 0 11.15 -999 ? C15 1PE B 125 >ASN^C 37 51.48 116.36 61.46 53.12 115.05 61.66 52.30 115.70 61.56 2 0 8.62 -999 ? C15 1PE B 125 >THR^C 38 49.39 119.39 59.04 50.71 120.68 57.86 50.05 120.04 58.45 2 0 9.66 -999 ? C15 1PE B 125 >TRP.C 39 44.96 115.46 56.68 41.27 115.24 57.99 43.12 115.35 57.33 3 0 -4.03 -999 ? C14 1PE B 125s >GLY.C 40 45.02 120.95 55.17 45.49 120.88 55.89 45.25 120.91 55.53 1 0 9.41 -999 ? C15 1PE B 125 >GLU.C 41 44.37 125.58 55.40 43.65 127.40 54.78 44.01 126.49 55.09 2 0 13.57 -999 ? OH7 1PE B 125 >GLU^C 42 44.03 120.36 62.19 43.34 118.38 62.38 43.68 119.37 62.28 2 0 -2.91 -999 ? OH6 1PE B 125s >ILE^C 43 48.88 123.10 63.11 49.89 123.97 63.19 49.38 123.54 63.15 3 0 9.84 -999 ? OH6 1PE B 125 >TYR^C 44 47.53 116.97 63.73 48.17 115.10 61.71 47.85 116.03 62.72 3 0 3.70 -999 ? C15 1PE B 125 >PHE^C 45 51.32 119.69 68.71 50.56 121.87 70.29 50.94 120.78 69.50 3 0 11.17 -999 ? OH6 1PE B 125 >SER^C 46 50.86 114.82 70.19 52.97 113.66 69.93 51.92 114.24 70.06 2 0 11.58 -999 ? C15 1PE B 125 >THR.C 47 50.86 115.67 73.84 48.93 116.75 73.94 49.90 116.21 73.89 2 0 12.35 -999 ? OH6 1PE B 125 >PRO.C 48 52.85 115.70 77.75 51.64 114.27 76.47 52.25 114.99 77.11 3 0 16.66 -999 ? OH6 1PE B 125 >VAL.C 49 48.04 113.64 78.03 47.15 115.35 79.05 47.60 114.49 78.54 3 0 15.97 -999 ? C26 1PE B 125 >ASN.C 50 46.25 109.40 77.38 45.12 107.94 76.34 45.69 108.67 76.86 2 0 14.95 -999 ? C26 1PE B 125 >VAL.C 51 41.93 111.61 77.94 41.41 113.42 79.10 41.67 112.52 78.52 3 0 15.27 -999 ? C16 1PE B 125 >GLN.C 52 40.53 107.46 75.72 41.48 107.92 73.82 41.00 107.69 74.77 2 0 12.62 -999 ? C26 1PE B 125 >MET?C 54 35.19 114.79 75.70 36.39 114.00 71.64 35.79 114.39 73.67 2 0 9.63 -999 ? C16 1PE B 125 >GLU.C 55 34.07 117.57 79.69 36.18 117.66 79.62 35.12 117.62 79.66 2 0 16.87 -999 ? C16 1PE B 125 >ASN.C 56 33.06 120.85 74.33 32.28 122.18 72.83 32.67 121.51 73.58 2 0 14.33 -999 ? C16 1PE B 125 >PRO^C 57 31.18 115.64 72.29 32.67 117.26 71.89 31.92 116.45 72.09 3 0 12.69 -999 ? C16 1PE B 125 >ARG^C 58 31.03 121.17 68.89 29.82 123.72 70.20 30.42 122.45 69.54 2 0 15.25 -999 ? OH7 1PE B 125 >GLU.C 59 31.19 114.74 65.03 29.86 113.22 64.38 30.53 113.98 64.70 2 0 11.65 -999 ? OH7 1PE B 125 >VAL.C 60 32.27 120.41 62.74 30.86 121.06 61.15 31.57 120.74 61.94 3 0 10.19 -999 ? OH7 1PE B 125 >VAL.C 61 34.38 123.27 64.07 36.23 122.05 64.41 35.30 122.66 64.24 3 0 8.42 -999 ? OH7 1PE B 125 >GLU.C 62 32.63 127.68 64.21 31.34 129.04 65.22 31.98 128.36 64.71 2 0 15.91 -999 ? OH7 1PE B 125 >ILE.C 63 38.02 130.19 61.32 38.43 130.90 60.14 38.22 130.55 60.73 3 0 14.32 -999 ? OH7 1PE B 125 >GLY.C 64 40.23 129.49 65.31 39.83 128.80 65.25 40.03 129.14 65.28 1 0 13.23 -999 ? OH7 1PE B 125 >ASP^C 65 37.84 125.57 66.97 35.88 126.34 67.35 36.86 125.95 67.16 2 0 11.99 -999 ? OH7 1PE B 125 >VAL^C 66 41.48 124.48 69.36 43.08 125.18 70.58 42.28 124.83 69.97 3 0 10.88 -999 ? C16 1PE B 125 >GLY^C 67 40.57 120.80 69.68 41.38 120.95 69.76 40.97 120.88 69.72 1 0 7.74 -999 ? C16 1PE B 125 >TYR^C 68 42.54 116.31 73.44 43.86 114.07 74.39 43.20 115.19 73.92 3 0 10.44 -999 ? C16 1PE B 125 >TRP^C 69 40.61 113.26 66.58 43.57 111.35 64.85 42.09 112.31 65.71 3 0 -3.56 -999 ? C26 1PE B 125s >PRO~C 70 39.63 112.03 72.17 41.65 112.02 71.13 40.64 112.02 71.65 3 0 8.95 -999 ? C26 1PE B 125 >PRO~C 71 41.20 109.24 67.78 42.82 109.43 69.30 42.01 109.33 68.54 3 0 7.66 -999 ? C26 1PE B 125 >GLY~C 72 46.47 110.93 68.54 46.03 111.09 69.18 46.25 111.01 68.86 1 0 7.66 -999 ? C26 1PE B 125 >LYS.C 73 46.44 112.47 71.99 50.46 109.22 75.14 48.45 110.84 73.56 2 0 15.31 -999 ? C26 1PE B 125 >ALA^C 74 46.63 115.53 69.83 46.53 115.22 68.32 46.58 115.38 69.07 2 0 6.18 -999 ? OH6 1PE B 125 >LEU^C 75 47.11 120.25 70.92 46.53 121.33 72.74 46.82 120.79 71.83 3 0 10.88 -999 ? OH6 1PE B 125 >CYH^C 76 44.67 120.51 66.94 43.65 117.87 66.63 44.16 119.19 66.79 2 0 4.16 -999 ? C16 1PE B 125 >LEU^C 77 45.87 124.88 65.59 47.16 125.21 67.27 46.52 125.04 66.43 3 0 10.57 -999 ? OH6 1PE B 125 >PHE^C 78 40.48 122.85 63.60 40.46 120.13 64.28 40.47 121.49 63.94 3 0 5.14 -999 ? OH7 1PE B 125 >PHE.C 79 45.21 127.57 60.37 47.19 125.96 59.30 46.20 126.77 59.84 3 0 11.80 -999 ? OH7 1PE B 125 >GLY.C 80 40.87 126.82 57.66 40.95 126.15 58.22 40.91 126.49 57.94 1 0 11.32 -999 ? OH7 1PE B 125 >THR.C 82 40.73 120.23 56.34 39.69 119.28 57.99 40.21 119.75 57.17 2 0 5.36 -999 ? OH7 1PE B 125 >PRO.C 83 43.02 117.41 54.04 40.94 118.19 53.98 41.98 117.80 54.01 3 0 8.15 -999 ? C14 1PE B 125 >MET?C 84 37.60 116.30 54.83 37.11 113.39 56.71 37.36 114.84 55.77 2 0 6.89 -999 ? C14 1PE B 125 >SER.C 85 35.65 119.47 54.43 37.19 120.73 56.16 36.42 120.10 55.29 2 0 8.40 -999 ? OH7 1PE B 125 >ILE.C 89 36.47 123.72 59.73 37.67 124.54 59.99 37.07 124.13 59.86 3 0 8.85 -999 ? OH7 1PE B 125 >GLN.C 90 34.06 117.04 58.90 32.88 116.01 57.49 33.47 116.52 58.20 2 0 9.42 -999 ? OH7 1PE B 125 >PRO.C 91 36.25 117.68 63.48 37.28 117.66 61.49 36.77 117.67 62.49 3 0 -4.23 -999 ? OH7 1PE B 125s >ALA.C 92 38.62 113.58 60.87 39.99 113.00 60.95 39.31 113.29 60.91 2 0 -3.48 -999 ? C24 1PE B 125s >SER.C 93 36.51 112.49 63.83 38.10 111.12 65.11 37.30 111.80 64.47 2 0 6.07 -999 ? C16 1PE B 125 >ALA.C 94 35.03 114.38 66.81 33.99 113.86 67.79 34.51 114.12 67.30 2 0 8.76 -999 ? C16 1PE B 125 >VAL^C 95 37.46 116.61 68.74 38.39 117.81 67.16 37.92 117.21 67.95 3 0 5.65 -999 ? C16 1PE B 125 >ASN^C 96 37.53 117.62 73.43 36.61 118.20 75.24 37.07 117.91 74.33 2 0 12.73 -999 ? C16 1PE B 125 >VAL^C 97 36.77 121.94 71.43 35.95 123.09 69.75 36.36 122.52 70.59 3 0 10.76 -999 ? C16 1PE B 125 >ILE^C 98 39.72 122.36 74.92 40.61 121.24 74.82 40.17 121.80 74.87 3 0 12.68 -999 ? C16 1PE B 125 >GLY^C 99 39.62 126.85 73.32 39.43 126.46 72.64 39.53 126.65 72.98 1 0 14.63 -999 ? C16 1PE B 125 >LYS^C 100 40.49 129.36 70.67 36.55 129.80 66.89 38.52 129.58 68.78 2 0 14.59 -999 ? OH7 1PE B 125 >ILE^C 101 43.92 130.40 67.41 44.68 129.80 66.43 44.30 130.10 66.92 3 0 14.64 -999 ? OH7 1PE B 125 >VAL^C 102 43.66 134.37 70.05 43.50 134.09 72.22 43.58 134.23 71.13 3 0 19.28 -999 ? NI NI C 125 >GLU^C 103 48.46 137.64 68.98 49.04 138.83 70.62 48.75 138.24 69.80 2 0 22.42 -999 ? NI NI C 125 >GLY~C 104 48.82 134.56 65.40 48.05 134.45 65.37 48.43 134.51 65.39 1 0 19.88 -999 ? OH7 1PE B 125 >LEU~C 105 44.64 133.20 63.23 42.87 132.14 62.60 43.76 132.67 62.92 3 0 16.36 -999 ? OH7 1PE B 125 >GLU~C 106 46.02 135.90 59.41 44.87 134.65 58.09 45.45 135.27 58.75 2 0 19.02 -999 ? OH7 1PE B 125 >ASP~C 107 51.83 133.06 62.64 53.39 134.53 62.63 52.61 133.80 62.63 2 0 21.35 -999 ? OH6 1PE B 125 >LEU~C 108 48.42 128.83 61.92 48.29 128.67 64.08 48.35 128.75 63.00 3 0 14.03 -999 ? OH6 1PE B 125 >ILE~C 111 53.36 125.94 61.03 54.22 126.49 61.92 53.79 126.21 61.48 3 0 14.77 -999 ? OH6 1PE B 125 >ASP.C 113 54.69 118.36 57.85 52.65 118.29 57.53 53.67 118.33 57.69 2 0 10.03 -999 ? C15 1PE B 125 >GLY.C 114 57.88 118.31 61.01 57.56 119.03 61.18 57.72 118.67 61.09 1 0 13.92 -999 ? C15 1PE B 125 >GLU.C 115 58.24 123.65 61.22 57.73 125.72 61.11 57.99 124.68 61.16 2 0 17.32 -999 ? C15 1PE B 125 >LYS^C 116 59.17 121.43 66.46 65.35 120.46 67.41 62.26 120.94 66.94 2 0 22.30 -999 ? C15 1PE B 125 >VAL^C 117 56.77 123.13 68.77 54.61 122.82 69.11 55.69 122.97 68.94 3 0 15.39 -999 ? OH6 1PE B 125 >ALA^C 118 57.36 124.37 72.29 58.53 125.29 72.63 57.94 124.83 72.46 2 0 20.29 -999 ? OH6 1PE B 125 >VAL^C 119 54.32 124.63 74.53 52.67 123.21 74.40 53.49 123.92 74.46 3 0 17.38 -999 ? OH6 1PE B 125 >ARG^C 120 57.77 127.01 77.26 59.30 124.59 76.14 58.53 125.80 76.70 2 0 22.44 -999 ? OH6 1PE B 125 >PHE^C 121 52.76 128.48 81.81 52.46 126.18 83.29 52.61 127.33 82.55 3 0 16.59 -999 ? NI NI C 125 >ALA.C 122 52.00 132.90 77.78 50.83 133.26 76.90 51.41 133.08 77.34 2 0 17.58 -999 ? NI NI C 125 >SER.C 123 52.16 136.34 79.33 54.22 137.45 78.95 53.19 136.89 79.14 2 0 19.25 -999 ? NI NI C 125