REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 09-JUN-09 3HRG COMPND UNCHARACTERIZED PROTEIN BT_3980 WITH ACTIN-LIKE ATP COMPND 3 FOLD; COMPND 4 CHAIN: A; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES THETAIOTAOMICRON VPI-5482; SOURCE 3 ORGANISM_TAXID: 226186; SOURCE 4 GENE: BT_3980, NP_812891.1; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 13 HET MSE A 71 18 HET MSE A 79 8 HET MSE A 107 13 HET MSE A 162 8 HET MSE A 190 16 HET MSE A 228 8 HET MSE A 241 8 HET MSE A 249 8 HET UNL A 257 10 HET EDO A 258 4 HET PEG A 259 5 SITE 1 AC1 11 THR A 18 LEU A 47 SER A 74 LYS A 75 SITE 1 AC2 8 TYR A 65 VAL A 68 TYR A 134 PRO A 135 SITE 1 AC3 8 TYR A 95 HIS A 96 ASN A 97 HIS A 98 >GLY.A 0 38.96 37.16 8.29 39.05 37.96 8.56 39.00 37.56 8.42 1 0 22.10 -999 ? O2 EDO A 258 >MET?A 1 41.69 39.74 9.00 41.40 43.28 6.56 41.54 41.51 7.78 2 0 23.78 -999 ? O2 EDO A 258 >ILE.A 2 45.18 38.86 12.04 45.00 37.67 12.94 45.09 38.27 12.49 3 0 15.41 -999 ? O2 EDO A 258 >ASP~A 3 42.32 42.48 15.66 42.63 44.12 17.00 42.48 43.30 16.33 2 0 17.50 -999 ? O2 EDO A 258 >PHE~A 4 48.64 41.87 13.87 49.07 40.40 11.57 48.86 41.14 12.72 3 0 14.72 -999 ? O2 EDO A 258 >THR~A 5 46.35 43.92 19.17 45.24 45.74 18.87 45.80 44.83 19.02 2 0 16.43 -999 ? O2 EDO A 258 >LYS~A 6 44.59 40.63 20.15 39.42 42.11 20.85 42.00 41.37 20.50 2 0 17.73 -999 ? O2 EDO A 258 >SER~A 7 47.75 38.54 19.43 49.67 39.91 19.97 48.71 39.23 19.70 2 0 9.18 -999 ? O2 EDO A 258 >LYS~A 8 48.01 37.46 23.12 48.97 42.16 24.35 48.49 39.81 23.73 2 0 10.73 -999 ? O2 EDO A 258 >GLN~A 9 43.03 36.51 23.70 41.05 37.22 23.58 42.04 36.87 23.64 2 0 13.94 -999 ? O2 EDO A 258 >TYR.A 10 45.01 35.60 17.93 42.84 37.39 17.57 43.92 36.50 17.75 3 0 12.45 -999 ? O2 EDO A 258 >THR^A 11 48.43 30.90 18.23 48.11 28.78 18.75 48.27 29.84 18.49 2 0 8.85 -999 ? C2 EDO A 258 >LEU^A 12 52.49 32.41 16.16 53.80 33.41 14.76 53.15 32.91 15.46 3 0 7.95 -999 ? C2 EDO A 258 >SER^A 13 52.46 28.42 13.83 50.58 27.05 14.40 51.52 27.73 14.11 2 0 10.95 -999 ? C2 EDO A 258 >ILE^A 14 56.96 29.09 12.80 57.90 30.19 13.10 57.43 29.64 12.95 3 0 10.61 -999 ? C2 EDO A 258 >ARG^A 15 55.68 23.82 6.53 57.56 24.49 4.26 56.62 24.15 5.40 2 0 9.82 -999 ? O4 UNL A 257 >LEU^A 16 61.66 25.92 9.82 61.84 27.65 11.12 61.75 26.79 10.47 3 0 10.15 -999 ? O4 UNL A 257 >SER.A 17 62.04 24.10 5.63 60.54 24.34 3.77 61.29 24.22 4.70 2 0 7.39 -999 ? O4 UNL A 257 >THR.A 18 64.74 24.59 3.05 65.78 22.74 2.91 65.26 23.67 2.98 2 0 -3.83 -999 ? O4 UNL A 257s >ASP.A 19 61.23 24.18 -0.22 60.85 24.48 -2.28 61.04 24.33 -1.25 2 0 10.12 -999 ? O4 UNL A 257 >GLY.A 20 60.57 28.29 2.39 60.64 27.65 2.89 60.61 27.97 2.64 1 0 10.65 -999 ? O4 UNL A 257 >PHE^A 21 61.25 30.12 6.81 63.99 29.85 7.24 62.62 29.98 7.02 3 0 10.38 -999 ? O8 UNL A 257 >SER^A 22 55.26 29.53 6.36 54.82 27.87 4.70 55.04 28.70 5.53 2 0 13.97 -999 ? O4 UNL A 257 >PHE^A 23 55.52 32.83 9.31 58.28 33.03 9.22 56.90 32.93 9.27 3 0 13.95 -999 ? C2 EDO A 258 >SER^A 24 49.84 31.18 10.25 49.38 28.89 10.71 49.61 30.03 10.48 2 0 13.98 -999 ? C2 EDO A 258 >ILE^A 25 47.84 34.36 13.07 48.28 35.59 13.79 48.06 34.97 13.43 3 0 12.13 -999 ? O2 EDO A 258 >TYR^A 26 43.95 28.68 15.52 41.73 27.43 16.64 42.84 28.06 16.08 3 0 14.52 -999 ? O2 EDO A 258 >ASN^A 27 41.37 33.74 15.81 40.05 34.86 17.07 40.71 34.30 16.44 2 0 15.79 -999 ? O2 EDO A 258 >PRO.A 28 41.92 30.80 20.62 40.87 30.66 18.62 41.39 30.73 19.62 3 0 13.67 -999 ? O2 EDO A 258 >ILE.A 29 38.18 34.32 20.45 38.00 34.26 21.89 38.09 34.29 21.17 3 0 16.44 -999 ? O2 EDO A 258 >ASN.A 30 36.47 34.40 15.69 36.23 36.34 16.59 36.35 35.37 16.14 2 0 19.69 -999 ? O2 EDO A 258 >ASP.A 31 36.55 28.73 15.69 37.15 26.78 15.04 36.85 27.76 15.36 2 0 20.11 -999 ? O2 EDO A 258 >ASN^A 32 38.74 31.78 11.43 38.72 33.72 12.34 38.73 32.75 11.89 2 0 19.24 -999 ? O2 EDO A 258 >SER^A 33 43.04 30.72 10.67 43.62 28.53 11.48 43.33 29.63 11.08 2 0 16.72 -999 ? C2 EDO A 258 >GLN^A 34 45.10 35.57 7.83 43.80 35.35 6.12 44.45 35.46 6.98 2 0 20.55 -999 ? O2 EDO A 258 >SER^A 35 48.16 32.22 6.46 47.99 30.13 5.41 48.08 31.17 5.94 2 0 19.15 -999 ? C2 EDO A 258 >LEU^A 36 50.27 35.67 8.84 50.29 37.67 9.59 50.28 36.67 9.21 3 0 15.43 -999 ? O2 EDO A 258 >GLU^A 38 53.39 31.74 1.91 53.60 29.77 2.69 53.49 30.76 2.30 2 0 16.26 -999 ? O4 UNL A 257 >GLU.A 40 61.96 32.63 -2.08 61.75 33.21 -4.14 61.85 32.92 -3.11 2 0 16.43 -999 ? O8 UNL A 257 >VAL.A 41 64.38 31.21 1.55 64.03 29.19 2.29 64.20 30.20 1.92 3 0 10.11 -999 ? O8 UNL A 257 >ASP.A 42 68.45 33.57 0.58 70.18 34.07 -0.54 69.31 33.82 0.02 2 0 13.27 -999 ? O8 UNL A 257 >THR.A 43 69.29 28.93 -0.67 68.48 28.25 -2.55 68.89 28.59 -1.61 2 0 10.03 -999 ? O8 UNL A 257 >SER.A 44 72.77 30.58 -0.52 73.22 31.30 -2.80 73.00 30.94 -1.66 2 0 12.83 -999 ? O8 UNL A 257 >LEU.A 45 71.54 32.52 3.63 72.18 34.59 3.37 71.86 33.55 3.50 3 0 11.74 -999 ? O8 UNL A 257 >SER~A 46 71.88 28.96 6.20 72.50 30.14 8.26 72.19 29.55 7.23 2 0 8.94 -999 ? O8 UNL A 257 >LEU~A 47 67.73 27.10 8.21 67.32 26.24 6.28 67.53 26.67 7.25 3 0 -5.12 -999 ? O8 UNL A 257s >THR~A 48 69.48 30.34 10.89 70.54 29.76 12.67 70.01 30.05 11.78 2 0 10.48 -999 ? O8 UNL A 257 >ALA~A 49 70.65 33.29 8.74 71.87 33.34 7.75 71.26 33.32 8.25 2 0 11.60 -999 ? O8 UNL A 257 >ASN~A 50 66.83 32.04 5.93 67.64 32.01 3.95 67.23 32.03 4.94 2 0 10.03 -999 ? O8 UNL A 257 >LEU~A 51 65.57 31.98 11.23 64.14 30.43 11.66 64.85 31.21 11.45 3 0 11.69 -999 ? O8 UNL A 257 >LYS~A 52 67.30 36.01 11.58 72.52 34.57 14.92 69.91 35.29 13.25 2 0 15.85 -999 ? O8 UNL A 257 >ASN~A 53 66.92 37.59 6.93 68.93 37.98 6.40 67.93 37.78 6.66 2 0 15.76 -999 ? O8 UNL A 257 >VAL~A 54 62.78 37.17 8.47 61.59 35.52 7.65 62.18 36.35 8.06 3 0 16.04 -999 ? O8 UNL A 257 >PHE~A 55 62.33 36.22 13.87 60.74 34.12 14.77 61.54 35.17 14.32 3 0 11.30 -999 ? C2 EDO A 258 >HIS~A 56 66.11 42.97 10.81 66.62 45.00 10.81 66.37 43.98 10.81 3 0 20.31 -999 ? O1 EDO A 258 >GLU~A 57 63.56 41.62 6.47 63.83 40.10 4.93 63.69 40.86 5.70 2 0 18.70 -999 ? O8 UNL A 257 >SER~A 58 58.70 41.07 9.93 58.72 39.04 8.61 58.71 40.06 9.27 2 0 16.52 -999 ? C2 EDO A 258 >ASP~A 59 55.90 44.44 11.93 57.10 46.09 11.34 56.50 45.27 11.63 2 0 18.27 -999 ? O2 EDO A 258 >PHE~A 60 53.86 38.60 11.44 54.98 36.53 10.00 54.42 37.57 10.72 3 0 13.62 -999 ? C2 EDO A 258 >LEU~A 61 58.22 37.93 13.90 58.10 36.14 12.63 58.16 37.04 13.27 3 0 11.47 -999 ? C2 EDO A 258 >SER~A 62 57.40 41.41 17.12 58.68 43.13 15.90 58.04 42.27 16.51 2 0 13.57 -999 ? O2 EDO A 258 >TYR~A 63 52.43 41.86 17.38 51.74 44.38 16.28 52.09 43.12 16.83 3 0 12.49 -999 ? O2 EDO A 258 >SER.A 64 53.24 38.30 21.89 54.27 39.54 23.63 53.76 38.92 22.76 2 0 6.68 -999 ? O2 EDO A 258 >TYR.A 65 51.66 35.19 18.72 51.85 36.91 16.49 51.75 36.05 17.60 3 0 -7.26 -999 ? O2 EDO A 258s >LYS.A 66 49.30 32.86 23.49 45.33 31.18 26.91 47.31 32.02 25.20 2 0 9.69 -999 ? O2 EDO A 258 >ARG^A 67 49.62 26.25 21.75 49.34 23.79 19.91 49.48 25.02 20.83 2 0 10.48 -999 ? C2 EDO A 258 >VAL^A 68 53.84 29.33 19.39 55.34 30.85 18.99 54.59 30.09 19.19 3 0 -4.32 -999 ? C2 EDO A 258s >ASN^A 69 53.00 25.32 16.89 51.42 25.08 18.25 52.21 25.20 17.57 2 0 9.16 -999 ? C2 EDO A 258 >ILE^A 70 58.80 25.69 16.14 59.28 26.98 15.62 59.04 26.33 15.88 3 0 9.87 -999 ? C2 EDO A 258 >MET?A 71 57.35 22.67 12.82 54.13 22.71 14.07 55.74 22.69 13.44 2 0 12.90 -999 ? C2 EDO A 258 >ILE^A 72 61.74 20.89 12.23 62.64 22.01 12.22 62.19 21.45 12.23 3 0 8.09 -999 ? O5 UNL A 257 >ALA.A 73 60.19 20.01 7.78 59.56 20.77 6.64 59.87 20.39 7.21 2 0 6.78 -999 ? O4 UNL A 257 >SER.A 74 63.18 17.70 7.31 65.25 17.36 8.59 64.21 17.53 7.95 2 0 -3.03 -999 ? O5 UNL A 257s >LYS.A 75 64.16 14.14 6.47 67.68 15.79 3.25 65.92 14.97 4.86 2 0 -2.97 -999 ? O10 UNL A 257s >ARG.A 76 69.29 15.90 9.39 71.48 13.94 10.40 70.39 14.92 9.89 2 0 5.84 -999 ? O10 UNL A 257 >PHE^A 77 61.16 12.13 10.54 59.78 11.23 8.31 60.47 11.68 9.43 3 0 9.05 -999 ? O1 UNL A 257 >THR^A 78 62.85 8.52 13.04 64.52 7.27 13.53 63.68 7.90 13.28 2 0 9.15 -999 ? C2 PEG A 259 >MET?A 79 59.62 6.83 14.12 56.88 4.35 14.22 58.25 5.59 14.17 2 0 15.96 -999 ? C3 PEG A 259 >ILE^A 80 60.56 4.74 18.22 61.67 3.84 18.00 61.11 4.29 18.11 3 0 14.40 -999 ? C2 PEG A 259 >PRO^A 81 56.97 0.75 17.11 57.11 2.75 18.10 57.04 1.75 17.61 3 0 17.50 -999 ? C3 PEG A 259 >LEU.A 82 54.31 4.63 22.36 53.98 5.98 24.06 54.14 5.30 23.21 3 0 22.99 -999 ? C2 PEG A 259 >GLU~A 83 55.38 -1.25 22.01 53.97 -2.70 21.45 54.68 -1.98 21.73 2 0 22.99 -999 ? C3 PEG A 259 >LEU~A 84 59.90 0.02 20.77 59.91 -2.02 20.09 59.90 -1.00 20.43 3 0 17.65 -999 ? C3 PEG A 259 >PHE~A 85 60.29 6.57 23.00 61.49 9.04 23.50 60.89 7.80 23.25 3 0 17.93 -999 ? O1 PEG A 259 >GLU~A 86 62.79 2.61 26.85 60.97 2.58 28.00 61.88 2.60 27.43 2 0 21.68 -999 ? O1 PEG A 259 >GLU~A 87 63.89 11.11 27.47 63.20 12.60 28.79 63.54 11.85 28.13 2 0 20.50 -999 ? O1 EDO A 258 >GLU.A 88 68.88 6.90 29.34 69.15 6.40 31.39 69.02 6.65 30.36 2 0 21.05 -999 ? O1 PEG A 259 >GLN~A 89 67.17 3.60 25.35 69.22 3.22 25.73 68.20 3.41 25.54 2 0 15.83 -999 ? O1 PEG A 259 >ALA~A 90 66.25 8.69 21.98 65.41 9.94 22.42 65.83 9.32 22.20 2 0 14.76 -999 ? O1 PEG A 259 >GLU~A 91 70.02 12.36 21.77 71.38 13.83 22.45 70.70 13.10 22.11 2 0 14.13 -999 ? O1 PEG A 259 >LEU~A 92 71.28 5.52 21.50 72.92 5.23 22.92 72.10 5.37 22.21 3 0 11.51 -999 ? O1 PEG A 259 >LEU~A 93 66.81 5.28 18.73 65.44 3.83 17.83 66.13 4.56 18.28 3 0 10.75 -999 ? O1 PEG A 259 >PHE~A 94 68.12 11.14 15.70 67.97 13.13 13.74 68.04 12.13 14.72 3 0 9.13 -999 ? O1 PEG A 259 >TYR~A 95 73.00 10.56 16.28 72.54 13.34 16.25 72.77 11.95 16.27 3 0 -8.02 -999 ? O1 PEG A 259s >HIS.A 96 71.12 2.14 14.69 71.36 0.23 13.83 71.24 1.19 14.26 3 0 -6.50 -999 ? O1 PEG A 259s >ASN.A 97 67.99 6.01 12.05 67.14 4.14 12.65 67.57 5.08 12.35 2 0 -6.36 -999 ? C2 PEG A 259s >HIS.A 98 68.76 10.30 10.93 66.76 10.06 10.37 67.76 10.18 10.65 3 0 -6.81 -999 ? C2 PEG A 259s >GLN.A 99 76.76 10.18 8.90 76.83 8.02 8.84 76.80 9.10 8.87 2 0 -3.90 -999 ? C1 PEG A 259s >ARG.A 101 73.59 17.94 11.19 72.19 17.59 8.47 72.89 17.76 9.83 2 0 -2.91 -999 ? O9 UNL A 257s >GLU.A 102 79.64 19.50 17.14 79.86 18.07 18.73 79.75 18.79 17.93 2 0 15.58 -999 ? O1 PEG A 259 >ASN.A 103 75.63 22.67 14.49 74.80 24.53 15.21 75.21 23.60 14.85 2 0 11.41 -999 ? O8 UNL A 257 >GLU^A 104 70.67 17.55 14.92 70.56 16.02 13.45 70.62 16.78 14.18 2 0 7.75 -999 ? O7 UNL A 257 >ILE^A 105 69.17 20.15 19.59 68.94 21.02 20.76 69.05 20.59 20.17 3 0 13.78 -999 ? O5 UNL A 257 >VAL^A 106 67.64 15.78 19.12 68.24 13.76 18.69 67.94 14.77 18.91 3 0 12.82 -999 ? O5 UNL A 257 >MET?A 107 64.04 16.23 20.36 63.49 20.54 20.47 63.76 18.38 20.41 2 0 13.30 -999 ? O1 EDO A 258 >TYR^A 108 61.12 12.67 22.39 60.86 12.61 25.16 60.99 12.64 23.78 3 0 19.15 -999 ? O5 UNL A 257 >ASN^A 109 56.45 14.74 18.90 57.22 16.64 18.30 56.84 15.69 18.60 2 0 15.50 -999 ? O5 UNL A 257 >ILE^A 110 54.82 11.25 23.16 55.07 10.46 24.35 54.94 10.85 23.75 3 0 20.42 -999 ? C1 EDO A 258 >LEU^A 111 51.81 10.52 18.15 53.07 11.47 16.58 52.44 10.99 17.36 3 0 19.38 -999 ? O2 UNL A 257 >ASN.A 114 49.31 7.62 16.50 47.86 8.93 15.69 48.59 8.27 16.09 2 0 22.35 -999 ? O1 UNL A 257 >ASN.A 115 50.52 3.46 20.06 48.97 3.33 21.49 49.74 3.40 20.78 2 0 26.32 -999 ? C3 PEG A 259 >VAL^A 116 54.19 6.23 18.29 53.50 6.30 16.18 53.85 6.27 17.23 3 0 20.16 -999 ? C2 PEG A 259 >VAL^A 117 57.06 8.63 18.90 58.12 8.67 20.80 57.59 8.65 19.85 3 0 18.52 -999 ? C2 PEG A 259 >ILE^A 118 58.06 11.81 15.49 58.12 11.27 14.10 58.09 11.54 14.79 3 0 13.78 -999 ? O2 UNL A 257 >ILE^A 119 63.46 10.47 17.68 64.20 9.65 18.60 63.83 10.06 18.14 3 0 12.91 -999 ? O1 PEG A 259 >PHE^A 120 61.95 16.30 15.66 60.85 18.17 17.45 61.40 17.23 16.55 3 0 11.58 -999 ? O5 UNL A 257 >GLY^A 121 66.77 16.76 14.76 66.03 17.02 14.47 66.40 16.89 14.62 1 0 8.30 -999 ? O5 UNL A 257 >ILE^A 122 65.83 21.22 15.65 65.40 22.28 16.60 65.62 21.75 16.13 3 0 10.14 -999 ? O5 UNL A 257 >ASP^A 123 69.93 23.71 12.76 71.63 24.89 12.85 70.78 24.30 12.81 2 0 8.18 -999 ? O8 UNL A 257 >LYS~A 124 71.19 24.04 17.30 75.16 23.14 22.24 73.18 23.59 19.77 2 0 17.26 -999 ? O7 UNL A 257 >SER~A 125 71.80 27.63 16.14 73.96 27.69 15.07 72.88 27.66 15.60 2 0 11.97 -999 ? O8 UNL A 257 >THR~A 126 68.17 27.66 14.92 67.10 27.07 13.14 67.63 27.37 14.03 2 0 9.36 -999 ? O8 UNL A 257 >TYR~A 127 66.74 24.80 20.28 65.71 24.78 22.87 66.23 24.79 21.57 3 0 11.57 -999 ? O1 EDO A 258 >THR~A 128 68.93 28.78 20.30 71.02 28.85 20.84 69.98 28.82 20.57 2 0 14.39 -999 ? O1 EDO A 258 >PHE~A 129 67.09 33.15 16.31 65.77 35.45 15.49 66.43 34.30 15.90 3 0 12.61 -999 ? O1 EDO A 258 >LEU~A 130 63.32 29.30 17.76 62.63 29.39 15.66 62.97 29.34 16.71 3 0 9.70 -999 ? O1 EDO A 258 >ASN~A 131 65.14 28.66 22.87 64.93 28.44 24.96 65.03 28.55 23.91 2 0 8.29 -999 ? O1 EDO A 258 >GLU~A 132 67.97 33.42 22.70 69.71 33.85 21.51 68.84 33.64 22.10 2 0 12.85 -999 ? O1 EDO A 258 >GLN~A 133 63.21 35.13 18.50 63.34 37.25 18.59 63.28 36.19 18.55 2 0 9.93 -999 ? O1 EDO A 258 >TYR~A 134 58.79 32.32 20.08 58.18 33.77 17.78 58.48 33.05 18.93 3 0 -5.41 -999 ? C2 EDO A 258s >PRO.A 135 61.26 32.79 26.46 60.72 31.04 25.13 60.99 31.92 25.79 3 0 -3.97 -999 ? O1 EDO A 258s >GLU.A 136 56.95 29.34 28.12 57.66 31.35 28.16 57.30 30.34 28.14 2 0 -3.94 -999 ? O1 EDO A 258s >ALA.A 137 57.43 27.46 22.06 58.40 27.84 20.98 57.91 27.65 21.52 2 0 5.18 -999 ? O1 EDO A 258 >ARG^A 138 53.78 23.46 23.38 51.66 25.04 24.99 52.72 24.25 24.19 2 0 7.60 -999 ? C1 EDO A 258 >PHE^A 139 60.83 23.38 19.26 62.05 25.83 19.68 61.44 24.61 19.47 3 0 9.49 -999 ? O1 EDO A 258 >TYR^A 140 55.01 19.92 17.06 53.27 20.47 19.14 54.14 20.20 18.10 3 0 12.74 -999 ? C1 EDO A 258 >SER^A 141 58.65 17.42 13.56 59.06 15.33 12.28 58.86 16.37 12.92 2 0 10.18 -999 ? O2 UNL A 257 >GLN~A 142 55.72 18.76 8.19 56.25 19.19 6.21 55.98 18.97 7.20 2 0 9.19 -999 ? O1 UNL A 257 >SER~A 143 55.77 14.37 10.59 57.63 13.30 9.49 56.70 13.83 10.04 2 0 10.02 -999 ? O1 UNL A 257 >THR~A 144 53.94 14.63 13.97 54.62 14.96 15.95 54.28 14.79 14.96 2 0 15.90 -999 ? O2 UNL A 257 >PRO~A 145 52.29 18.39 12.40 51.49 16.40 13.04 51.89 17.39 12.72 3 0 15.85 -999 ? O1 UNL A 257 >LEU~A 146 52.05 14.75 8.40 52.33 16.21 6.77 52.19 15.48 7.58 3 0 13.29 -999 ? O1 UNL A 257 >ILE~A 147 51.75 10.68 11.97 52.69 9.69 12.28 52.22 10.18 12.12 3 0 16.67 -999 ? O1 UNL A 257 >GLU~A 148 48.87 13.21 15.44 48.65 14.34 17.18 48.76 13.78 16.31 2 0 19.63 -999 ? C2 EDO A 258 >TYR~A 149 45.54 15.55 8.48 43.86 16.52 6.45 44.70 16.03 7.47 3 0 20.45 -999 ? O1 UNL A 257 >PHE~A 150 48.48 11.75 6.32 49.64 13.61 4.55 49.06 12.68 5.43 3 0 16.38 -999 ? O1 UNL A 257 >SER~A 151 45.83 8.39 10.60 45.58 7.42 12.82 45.70 7.90 11.71 2 0 23.37 -999 ? O1 UNL A 257 >ILE~A 152 41.86 11.13 11.42 41.27 11.97 12.45 41.57 11.55 11.93 3 0 25.26 -999 ? O1 UNL A 257 >LYS~A 153 41.89 10.08 7.03 39.71 14.94 6.49 40.80 12.51 6.76 2 0 25.29 -999 ? O1 UNL A 257 >SER~A 154 43.07 6.48 6.51 44.38 5.55 8.30 43.72 6.02 7.41 2 0 23.85 -999 ? O1 UNL A 257 >ARG.A 155 40.05 5.81 12.13 41.34 3.86 14.19 40.70 4.83 13.16 2 0 28.89 -999 ? O1 UNL A 257 >LEU.A 156 37.44 7.05 4.74 35.78 7.83 3.48 36.61 7.44 4.11 3 0 29.71 -999 ? O1 UNL A 257 >GLY.A 157 37.56 2.48 3.27 37.90 2.50 4.05 37.73 2.49 3.66 1 0 30.81 -999 ? O1 UNL A 257 >ASN.A 158 38.51 -2.25 4.18 39.68 -3.79 5.06 39.09 -3.02 4.62 2 0 32.59 -999 ? O1 UNL A 257 >SER.A 159 42.19 -0.44 1.94 41.84 1.75 0.94 42.02 0.65 1.44 2 0 27.62 -999 ? O1 UNL A 257 >LYS.A 160 45.73 0.22 3.23 49.11 -4.89 4.71 47.42 -2.33 3.97 2 0 24.05 -999 ? C3 PEG A 259 >LYS^A 161 46.95 3.69 2.40 41.69 3.46 3.54 44.32 3.58 2.97 2 0 26.72 -999 ? O1 UNL A 257 >MET?A 162 50.23 5.34 1.53 53.74 4.66 -0.90 51.98 5.00 0.32 2 0 17.09 -999 ? O1 UNL A 257 >TYR^A 163 48.33 9.46 3.44 45.66 8.73 3.78 47.00 9.09 3.61 3 0 19.42 -999 ? O1 UNL A 257 >ALA^A 164 53.37 10.82 0.35 53.83 10.21 -0.99 53.60 10.52 -0.32 2 0 13.59 -999 ? O1 UNL A 257 >SER^A 165 54.28 14.45 1.08 54.44 16.36 2.49 54.36 15.40 1.79 2 0 10.36 -999 ? O1 UNL A 257 >VAL^A 166 56.60 15.59 -1.67 56.47 14.92 -3.72 56.54 15.25 -2.69 3 0 10.40 -999 ? O1 UNL A 257 >ARG.A 167 59.19 18.49 3.02 61.95 17.17 3.63 60.57 17.83 3.32 2 0 -2.80 -999 ? O1 UNL A 257s >LYS.A 168 61.86 19.84 -3.15 65.26 23.32 -5.55 63.56 21.58 -4.35 2 0 11.02 -999 ? O1 UNL A 257 >ASP.A 169 65.85 18.20 -1.31 65.50 18.57 0.77 65.67 18.39 -0.27 2 0 -3.21 -999 ? O1 UNL A 257s >ALA^A 170 62.79 14.66 -0.35 63.18 14.76 1.14 62.98 14.71 0.40 2 0 -3.57 -999 ? O1 UNL A 257s >ILE^A 171 59.35 11.65 -1.37 58.82 10.59 -2.08 59.09 11.12 -1.72 3 0 9.66 -999 ? O1 UNL A 257 >ASP^A 172 57.66 12.98 4.22 59.16 14.51 4.41 58.41 13.74 4.32 2 0 6.18 -999 ? O1 UNL A 257 >ILE^A 173 56.72 7.40 2.44 56.83 6.55 1.24 56.78 6.98 1.84 3 0 12.89 -999 ? O1 UNL A 257 >TYR^A 174 53.69 9.96 6.68 55.45 12.13 7.09 54.57 11.05 6.89 3 0 12.26 -999 ? O1 UNL A 257 >CYH^A 175 51.68 4.24 5.53 53.43 3.49 3.55 52.55 3.87 4.54 2 0 17.61 -999 ? O1 UNL A 257 >PHE^A 176 48.24 5.43 8.15 49.45 7.67 9.24 48.85 6.55 8.69 3 0 19.72 -999 ? O1 UNL A 257 >GLU^A 177 45.65 -2.31 8.07 46.44 -4.26 8.06 46.05 -3.29 8.06 2 0 26.17 -999 ? C3 PEG A 259 >GLY.A 179 44.42 4.16 11.39 44.83 3.52 11.23 44.63 3.84 11.31 1 0 25.30 -999 ? O1 UNL A 257 >GLN^A 180 48.51 0.17 14.00 50.05 -1.06 13.15 49.28 -0.44 13.58 2 0 22.51 -999 ? C3 PEG A 259 >LEU^A 181 51.61 4.73 12.14 53.08 6.08 11.20 52.34 5.40 11.67 3 0 18.84 -999 ? O1 UNL A 257 >LEU^A 182 52.33 0.29 8.34 50.58 -1.01 8.07 51.45 -0.36 8.21 3 0 20.37 -999 ? C3 PEG A 259 >LEU^A 183 56.24 2.47 7.15 57.75 2.81 5.62 57.00 2.64 6.38 3 0 14.57 -999 ? C3 PEG A 259 >ALA^A 184 57.08 6.70 8.53 56.69 7.49 9.73 56.88 7.10 9.13 2 0 13.94 -999 ? O1 UNL A 257 >ASN^A 185 60.85 6.21 5.98 61.54 4.89 7.49 61.19 5.55 6.73 2 0 10.06 -999 ? C3 PEG A 259 >SER^A 186 61.80 10.18 4.41 62.23 12.52 4.07 62.01 11.35 4.24 2 0 5.17 -999 ? O1 UNL A 257 >PHE^A 187 63.00 7.32 1.18 61.91 5.08 2.53 62.46 6.20 1.86 3 0 11.14 -999 ? O1 UNL A 257 >GLU^A 188 68.42 13.48 -0.75 70.40 13.88 -0.13 69.41 13.68 -0.44 2 0 6.36 -999 ? O10 UNL A 257 >CYH.A 189 65.21 12.61 -3.93 62.71 11.36 -3.45 63.96 11.99 -3.69 2 0 9.14 -999 ? O1 UNL A 257 >MET?A 190 64.67 15.55 -6.25 68.25 17.81 -6.09 66.46 16.68 -6.17 2 0 10.21 -999 ? O1 UNL A 257 >GLN~A 191 65.56 13.02 -10.54 67.38 13.65 -11.36 66.47 13.34 -10.95 2 0 15.42 -999 ? O1 UNL A 257 >THR~A 192 60.74 12.00 -10.81 59.31 12.52 -12.26 60.03 12.26 -11.53 2 0 17.22 -999 ? O1 UNL A 257 >GLU~A 193 65.23 9.09 -11.80 66.79 8.87 -13.22 66.01 8.98 -12.51 2 0 18.67 -999 ? O1 UNL A 257 >ASP~A 194 65.15 9.55 -7.14 66.86 9.16 -8.31 66.01 9.35 -7.72 2 0 14.29 -999 ? O1 UNL A 257 >ARG~A 195 59.50 13.45 -6.80 59.54 16.55 -6.83 59.52 15.00 -6.81 2 0 11.53 -999 ? O1 UNL A 257 >ILE~A 196 58.88 6.56 -9.55 58.33 6.47 -10.81 58.60 6.52 -10.18 3 0 18.26 -999 ? O1 UNL A 257 >TYR~A 197 64.25 3.86 -6.62 66.13 2.03 -5.66 65.19 2.95 -6.14 3 0 15.34 -999 ? C3 PEG A 259 >TYR~A 198 63.21 6.34 -2.38 65.99 6.45 -2.35 64.60 6.39 -2.36 3 0 12.09 -999 ? O1 UNL A 257 >LEU~A 199 56.52 5.87 -4.42 55.69 7.83 -3.98 56.11 6.85 -4.20 3 0 15.36 -999 ? O1 UNL A 257 >LEU~A 200 57.91 1.39 -6.72 56.52 1.87 -8.41 57.21 1.63 -7.57 3 0 20.35 -999 ? O1 UNL A 257 >TYR~A 201 62.31 0.20 -1.53 63.67 -1.42 0.23 62.99 -0.61 -0.65 3 0 12.65 -999 ? C3 PEG A 259 >VAL~A 202 58.05 1.02 0.14 57.90 2.67 1.57 57.97 1.84 0.85 3 0 15.29 -999 ? C3 PEG A 259 >TRP~A 203 52.64 -1.65 -3.82 49.94 1.14 -3.25 51.29 -0.26 -3.53 3 0 22.96 -999 ? O1 UNL A 257 >LYS~A 204 56.78 -3.66 -2.20 60.85 -7.34 -5.51 58.81 -5.50 -3.86 2 0 20.16 -999 ? C3 PEG A 259 >GLN~A 205 59.73 -2.63 3.24 60.39 -0.82 4.23 60.06 -1.72 3.74 2 0 12.40 -999 ? C3 PEG A 259 >LEU~A 206 54.36 -2.04 3.27 55.03 -0.77 4.88 54.70 -1.41 4.08 3 0 17.85 -999 ? C3 PEG A 259 >GLU.A 207 54.68 -7.81 1.63 54.66 -9.70 2.59 54.67 -8.75 2.11 2 0 21.94 -999 ? C3 PEG A 259 >PHE.A 208 50.69 -1.01 0.50 50.38 0.72 2.70 50.54 -0.15 1.60 3 0 22.13 -999 ? C3 PEG A 259 >ASN.A 209 46.78 -5.20 -2.48 45.72 -6.35 -3.87 46.25 -5.78 -3.17 2 0 29.92 -999 ? C3 PEG A 259 >GLN.A 210 50.84 -3.74 -7.28 51.83 -4.44 -9.02 51.34 -4.09 -8.15 2 0 27.05 -999 ? C3 PEG A 259 >GLU.A 211 42.41 -4.61 -7.43 41.49 -3.28 -8.87 41.95 -3.94 -8.15 2 0 33.21 -999 ? O1 UNL A 257 >ARG.A 212 40.50 -4.38 -2.55 38.98 -4.35 -5.21 39.74 -4.36 -3.88 2 0 34.55 -999 ? O1 UNL A 257 >ASP.A 213 46.80 -0.80 -1.01 46.29 -2.48 0.20 46.55 -1.64 -0.40 2 0 26.96 -999 ? C3 PEG A 259 >GLU^A 214 43.34 3.53 -1.78 41.79 4.56 -0.73 42.57 4.05 -1.26 2 0 26.43 -999 ? O1 UNL A 257 >LEU^A 215 49.65 5.94 -3.98 51.53 7.03 -3.98 50.59 6.48 -3.98 3 0 19.13 -999 ? O1 UNL A 257 >HIS^A 216 45.55 9.07 -0.78 43.69 8.09 -0.91 44.62 8.58 -0.84 3 0 22.23 -999 ? O1 UNL A 257 >LEU^A 217 50.61 12.42 -4.47 51.88 10.95 -5.41 51.24 11.69 -4.94 3 0 16.76 -999 ? O1 UNL A 257 >THR^A 218 50.51 16.02 -1.78 50.01 16.74 0.20 50.26 16.38 -0.79 2 0 15.08 -999 ? O1 UNL A 257 >GLY.A 219 53.01 18.89 -2.03 52.48 18.64 -2.71 52.75 18.77 -2.37 1 0 13.09 -999 ? O1 UNL A 257 >THR.A 220 53.95 20.77 -5.21 54.54 22.77 -5.84 54.24 21.77 -5.53 2 0 14.96 -999 ? O1 UNL A 257 >LEU.A 221 53.26 16.95 -7.96 52.53 15.50 -6.54 52.89 16.22 -7.25 3 0 15.99 -999 ? O1 UNL A 257 >SER.A 222 56.81 19.06 -10.30 58.98 18.53 -9.43 57.89 18.80 -9.87 2 0 14.20 -999 ? O1 UNL A 257 >ASP~A 223 58.16 16.29 -13.43 58.61 15.13 -15.10 58.39 15.71 -14.26 2 0 19.64 -999 ? O1 UNL A 257 >GLU~A 225 51.64 14.01 -18.26 51.27 15.09 -20.05 51.45 14.55 -19.15 2 0 27.16 -999 ? O1 UNL A 257 >THR~A 226 55.50 11.95 -15.89 57.47 12.23 -16.72 56.48 12.09 -16.30 2 0 21.97 -999 ? O1 UNL A 257 >LEU~A 227 55.15 12.11 -11.09 55.48 11.79 -8.97 55.32 11.95 -10.03 3 0 17.21 -999 ? O1 UNL A 257 >MET?A 228 51.54 10.02 -12.51 49.79 11.26 -9.96 50.66 10.64 -11.24 2 0 20.89 -999 ? O1 UNL A 257 >ASN~A 229 52.51 8.63 -17.13 51.15 9.88 -18.17 51.83 9.26 -17.65 2 0 26.51 -999 ? O1 UNL A 257 >GLU~A 230 57.12 6.23 -15.08 57.34 4.15 -15.59 57.23 5.19 -15.34 2 0 24.14 -999 ? O1 UNL A 257 >LEU~A 231 52.77 6.42 -9.84 54.02 7.21 -8.23 53.40 6.81 -9.03 3 0 19.70 -999 ? O1 UNL A 257 >LYS~A 232 49.79 4.37 -12.54 46.62 9.13 -14.41 48.21 6.75 -13.48 2 0 26.64 -999 ? O1 UNL A 257 >LYS~A 233 51.50 1.48 -14.36 56.00 2.95 -18.61 53.75 2.21 -16.49 2 0 27.58 -999 ? O1 UNL A 257 >PHE~A 234 54.45 -0.32 -11.22 56.54 -0.99 -12.93 55.50 -0.66 -12.08 3 0 25.26 -999 ? O1 UNL A 257 >ILE~A 235 49.97 2.48 -7.58 50.49 2.93 -6.38 50.23 2.71 -6.98 3 0 22.88 -999 ? O1 UNL A 257 >LEU.A 236 45.19 0.00 -10.07 45.86 -1.40 -11.67 45.53 -0.70 -10.87 3 0 29.79 -999 ? O1 UNL A 257 >GLN.A 237 42.97 1.72 -6.22 41.59 1.67 -7.82 42.28 1.69 -7.02 2 0 29.97 -999 ? O1 UNL A 257 >VAL^A 238 46.56 6.93 -7.18 48.60 7.00 -8.00 47.58 6.97 -7.59 3 0 22.74 -999 ? O1 UNL A 257 >PHE^A 239 43.17 9.05 -5.15 41.46 6.86 -5.50 42.32 7.96 -5.32 3 0 25.72 -999 ? O1 UNL A 257 >ILE^A 240 46.40 14.95 -6.85 47.79 15.13 -7.02 47.10 15.04 -6.93 3 0 20.57 -999 ? O1 UNL A 257 >MET?A 241 45.10 15.11 -2.34 47.13 13.87 1.13 46.12 14.49 -0.61 2 0 18.03 -999 ? O1 UNL A 257 >ASN.A 242 41.47 18.07 -2.12 40.43 19.92 -2.08 40.95 19.00 -2.10 2 0 25.11 -999 ? O1 UNL A 257 >PRO.A 243 45.14 20.94 1.57 44.26 19.96 -0.28 44.70 20.45 0.64 3 0 20.53 -999 ? O1 UNL A 257 >ALA.A 244 47.47 19.85 -3.21 47.33 20.16 -4.72 47.40 20.00 -3.96 2 0 19.49 -999 ? O1 UNL A 257 >ASN~A 246 50.03 24.69 2.37 51.43 25.82 1.22 50.73 25.26 1.80 2 0 16.13 -999 ? O1 UNL A 257 >ILE~A 247 48.53 18.80 3.52 48.53 17.37 3.53 48.53 18.09 3.52 3 0 16.24 -999 ? O1 UNL A 257 >ASP~A 248 52.31 21.29 7.06 52.26 23.24 6.13 52.28 22.26 6.59 2 0 14.21 -999 ? O1 UNL A 257 >MET?A 249 49.01 23.69 8.65 51.15 26.29 9.66 50.08 24.99 9.15 2 0 15.08 -999 ? C2 EDO A 258 >ALA~A 251 47.09 18.99 9.69 48.32 18.21 9.25 47.70 18.60 9.47 2 0 17.45 -999 ? O1 UNL A 257 >LEU~A 252 49.63 22.10 12.50 50.96 22.75 14.12 50.29 22.43 13.31 3 0 14.45 -999 ? C2 EDO A 258 >CYH~A 255 45.02 18.41 16.26 47.69 18.76 15.62 46.35 18.59 15.94 2 0 16.86 -999 ? C2 EDO A 258