REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 26-SEP-08 3EOI COMPND PILM; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; SOURCE 3 ORGANISM_TAXID: 562; SOURCE 4 STRAIN: B7A; SOURCE 5 GENE: PILM, Q68JC9_ECOLI; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)CODON+RIL; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: BC-PSGX3(BC) AUTHOR V.N.MALASHKEVICH,R.TORO,J.B.BONANNO,J.M.SAUDER,S.WASSERMAN, AUTHOR 2 S.K.BURLEY,S.C.ALMO,NEW YORK SGX RESEARCH CENTER FOR STRUCTURAL AUTHOR 3 GENOMICS (NYSGXRC) >LEU.A 2 43.76 -20.00 9.66 45.36 -20.05 11.20 44.56 -20.02 10.43 3 0 1000.00 -999 ? >SER.A 3 43.38 -15.38 9.24 43.21 -12.95 9.24 43.29 -14.16 9.24 2 0 1000.00 -999 ? >ARG.A 4 45.16 -17.38 14.63 47.25 -19.54 15.11 46.21 -18.46 14.87 2 0 1000.00 -999 ? >THR.A 5 42.36 -11.18 12.80 43.26 -10.64 10.98 42.81 -10.91 11.89 2 0 1000.00 -999 ? >VAL.A 6 39.30 -9.74 14.57 38.53 -10.09 16.59 38.91 -9.91 15.58 3 0 1000.00 -999 ? >HIS.A 7 38.65 -7.86 10.13 39.89 -9.14 9.01 39.27 -8.50 9.57 3 0 1000.00 -999 ? >HIS.A 8 34.43 -4.88 11.35 34.22 -5.58 9.39 34.32 -5.23 10.37 3 0 1000.00 -999 ? >GLN~A 9 38.02 -5.33 17.27 39.68 -6.30 18.17 38.85 -5.82 17.72 2 0 1000.00 -999 ? >GLN~A 10 36.22 1.45 13.94 36.37 -0.44 13.02 36.30 0.50 13.48 2 0 1000.00 -999 ? >THR~A 11 34.86 1.25 19.71 32.89 1.28 20.50 33.88 1.27 20.10 2 0 1000.00 -999 ? >ALA~A 12 37.49 -0.78 21.56 37.90 -2.24 21.28 37.69 -1.51 21.42 2 0 1000.00 -999 ? >GLU~A 13 40.87 0.03 17.56 40.74 -0.05 15.47 40.80 -0.01 16.51 2 0 1000.00 -999 ? >ILE~A 14 37.53 5.48 19.92 36.36 5.72 19.22 36.95 5.60 19.57 3 0 1000.00 -999 ? >THR~A 15 38.15 3.65 24.15 36.75 2.40 25.21 37.45 3.02 24.68 2 0 1000.00 -999 ? >GLN~A 16 43.91 1.38 24.64 43.83 1.01 26.77 43.87 1.20 25.71 2 0 1000.00 -999 ? >GLN~A 17 42.78 7.58 20.66 44.85 7.81 20.28 43.82 7.70 20.47 2 0 1000.00 -999 ? >ALA~A 18 40.95 8.17 24.81 39.41 8.20 24.98 40.18 8.19 24.90 2 0 1000.00 -999 ? >ALA~A 19 42.27 6.51 27.93 42.08 5.04 28.41 42.17 5.78 28.17 2 0 1000.00 -999 ? >ASP~A 20 46.47 6.25 25.40 46.57 4.13 25.44 46.52 5.19 25.42 2 0 1000.00 -999 ? >PHE~A 21 44.06 12.37 24.33 44.01 15.12 23.60 44.04 13.75 23.96 3 0 1000.00 -999 ? >ILE~A 22 42.50 10.90 29.68 41.22 11.09 30.07 41.86 10.99 29.88 3 0 1000.00 -999 ? >ARG~A 23 47.86 6.05 31.60 47.42 4.53 28.93 47.64 5.29 30.26 2 0 1000.00 -999 ? >TYR~A 24 50.65 9.92 27.39 52.11 7.51 27.25 51.38 8.72 27.32 3 0 1000.00 -999 ? >MET~A 25 47.47 14.77 29.07 43.70 16.62 28.60 45.59 15.69 28.83 2 0 1000.00 -999 ? >ASN~A 26 46.41 13.44 33.70 44.36 13.87 33.82 45.38 13.65 33.76 2 0 1000.00 -999 ? >ALA~A 27 50.87 13.53 33.28 51.54 12.28 32.77 51.20 12.91 33.02 2 0 1000.00 -999 ? >ILE~A 28 51.61 16.55 29.61 51.97 16.59 28.24 51.79 16.57 28.93 3 0 1000.00 -999 ? >ASN~A 29 48.11 18.67 32.81 47.03 20.42 33.21 47.57 19.55 33.01 2 0 1000.00 -999 ? >ASP~A 30 50.51 16.45 36.85 48.40 15.97 37.12 49.46 16.21 36.98 2 0 1000.00 -999 ? >TYR~A 31 56.68 17.65 34.45 59.41 18.20 34.89 58.04 17.93 34.67 3 0 1000.00 -999 ? >LEU~A 32 53.52 21.93 32.47 54.56 21.68 30.65 54.04 21.81 31.56 3 0 1000.00 -999 ? >TYR~A 33 49.92 22.70 38.43 48.60 23.84 40.61 49.26 23.27 39.52 3 0 1000.00 -999 ? >GLN~A 34 54.01 19.47 40.07 54.53 17.40 40.20 54.27 18.44 40.13 2 0 1000.00 -999 ? >HIS~A 35 58.70 21.16 37.43 59.40 19.96 39.00 59.05 20.56 38.21 3 0 1000.00 -999 ? >PRO~A 36 54.87 26.76 36.97 56.16 25.67 35.46 55.51 26.22 36.21 3 0 1000.00 -999 ? >GLU~A 37 61.32 26.20 35.38 60.38 25.15 37.00 60.85 25.67 36.19 2 0 1000.00 -999 ? >ARG~A 38 60.97 21.48 30.66 60.69 20.88 27.67 60.83 21.18 29.17 2 0 1000.00 -999 ? >ARG~A 39 53.95 26.73 30.76 51.30 25.25 30.15 52.62 25.99 30.46 2 0 1000.00 -999 ? >ALA~A 40 60.02 28.14 27.91 60.80 29.11 28.75 60.41 28.62 28.33 2 0 1000.00 -999 ? >ALA~A 41 62.32 25.43 26.70 63.05 24.42 27.60 62.68 24.93 27.15 2 0 1000.00 -999 ? >GLY~A 42 60.01 23.78 24.14 60.34 23.38 24.72 60.17 23.58 24.43 1 0 1000.00 -999 ? >GLY.A 43 60.26 20.24 22.75 59.58 20.55 23.21 59.92 20.39 22.98 1 0 1000.00 -999 ? >GLN.A 44 57.83 16.01 22.69 58.61 16.91 20.93 58.22 16.46 21.81 2 0 1000.00 -999 ? >LEU.A 45 57.59 16.14 29.24 56.94 17.89 30.24 57.27 17.02 29.74 3 0 1000.00 -999 ? >THR~A 46 60.54 12.80 28.70 62.43 13.23 29.64 61.49 13.01 29.17 2 0 1000.00 -999 ? >SER~A 47 59.33 9.30 29.64 59.06 7.82 27.78 59.19 8.56 28.71 2 0 1000.00 -999 ? >ALA~A 48 61.02 9.66 32.99 62.49 9.90 33.29 61.76 9.78 33.14 2 0 1000.00 -999 ? >GLN~A 49 60.87 14.82 33.10 61.45 16.42 31.81 61.16 15.62 32.45 2 0 1000.00 -999 ? >LEU~A 50 55.43 11.36 31.25 55.02 13.16 30.09 55.22 12.26 30.67 3 0 1000.00 -999 ? >GLY~A 51 56.37 8.17 34.34 56.11 8.35 33.60 56.24 8.26 33.97 1 0 1000.00 -999 ? >LEU.A 52 53.82 7.41 30.63 51.86 7.69 31.55 52.84 7.55 31.09 3 0 1000.00 -999 ? >PRO.A 53 55.42 2.90 28.64 56.36 4.91 28.98 55.89 3.90 28.81 3 0 1000.00 -999 ? >ALA.A 54 56.72 5.71 24.78 57.77 5.25 23.77 57.24 5.48 24.28 2 0 1000.00 -999 ? >THR.A 55 53.33 5.68 23.12 51.75 7.01 23.57 52.54 6.34 23.34 2 0 1000.00 -999 ? >LYS.A 56 52.21 5.50 19.54 51.72 4.93 14.58 51.96 5.22 17.06 2 0 1000.00 -999 ? >ASN.A 57 47.56 6.01 19.84 47.36 5.24 21.79 47.46 5.63 20.82 2 0 1000.00 -999 ? >VAL.A 58 49.24 10.30 21.52 49.02 10.57 23.67 49.13 10.43 22.59 3 0 1000.00 -999 ? >SER^A 59 51.70 13.12 20.64 51.79 12.19 18.40 51.74 12.65 19.52 2 0 1000.00 -999 ? >HIS^A 60 53.89 16.07 24.54 55.66 15.60 25.58 54.77 15.84 25.06 3 0 1000.00 -999 ? >LEU^A 61 54.74 19.86 20.30 56.04 21.15 19.17 55.39 20.51 19.73 3 0 1000.00 -999 ? >ILE^A 62 56.45 22.56 25.11 56.71 22.53 26.45 56.58 22.54 25.78 3 0 1000.00 -999 ? >SER^A 63 55.77 25.64 21.58 55.61 26.23 19.25 55.69 25.93 20.42 2 0 1000.00 -999 ? >GLN.A 64 55.47 30.05 20.00 57.12 31.45 19.99 56.30 30.75 19.99 2 0 1000.00 -999 ? >GLN.A 65 56.73 30.22 26.71 56.77 32.09 27.63 56.75 31.16 27.17 2 0 1000.00 -999 ? >ARG^A 66 49.30 28.96 24.17 49.13 30.97 21.87 49.22 29.96 23.02 2 0 1000.00 -999 ? >VAL^A 67 51.62 22.65 25.39 51.33 21.09 26.98 51.47 21.87 26.19 3 0 1000.00 -999 ? >PHE^A 68 50.05 22.60 21.01 50.13 25.35 20.51 50.09 23.97 20.76 3 0 1000.00 -999 ? >VAL^A 69 48.55 17.15 23.02 48.54 16.15 24.97 48.55 16.65 23.99 3 0 1000.00 -999 ? >TRP^A 70 48.55 15.10 17.19 51.64 17.26 18.28 50.09 16.18 17.73 3 0 1000.00 -999 ? >ALA^A 71 45.44 12.28 18.58 44.82 11.32 19.61 45.13 11.80 19.09 2 0 1000.00 -999 ? >LYS^A 72 44.08 11.30 15.17 44.93 6.73 10.85 44.51 9.02 13.01 2 0 1000.00 -999 ? >GLU.A 73 38.40 13.71 14.71 37.92 15.43 13.53 38.16 14.57 14.12 2 0 1000.00 -999 ? >LYS.A 74 37.78 9.21 14.82 41.25 5.99 12.24 39.52 7.60 13.53 2 0 1000.00 -999 ? >PRO.A 75 34.14 7.30 13.47 34.73 8.99 14.85 34.44 8.15 14.16 3 0 1000.00 -999 ? >GLY~A 76 33.07 9.28 18.79 33.82 9.49 18.55 33.45 9.39 18.67 1 0 1000.00 -999 ? >LEU~A 77 37.94 9.99 19.15 39.96 9.80 19.97 38.95 9.90 19.56 3 0 1000.00 -999 ? >MET~A 78 35.56 13.32 21.25 36.31 16.74 21.44 35.93 15.03 21.34 2 0 1000.00 -999 ? >GLY~A 79 32.66 11.83 23.22 33.48 11.56 23.17 33.07 11.70 23.19 1 0 1000.00 -999 ? >ALA~A 80 34.98 9.16 24.69 35.72 8.10 23.94 35.35 8.63 24.31 2 0 1000.00 -999 ? >LEU~A 81 38.18 12.83 24.88 40.10 12.49 23.90 39.14 12.66 24.39 3 0 1000.00 -999 ? >LEU~A 82 33.50 14.46 26.62 33.76 16.42 25.82 33.63 15.44 26.22 3 0 1000.00 -999 ? >GLU~A 83 32.41 8.27 29.37 31.90 6.46 28.46 32.16 7.36 28.91 2 0 1000.00 -999 ? >GLN~A 84 37.06 7.46 29.14 38.55 6.34 28.10 37.81 6.90 28.62 2 0 1000.00 -999 ? >SER~A 85 37.28 13.13 31.79 37.01 14.78 30.02 37.14 13.96 30.91 2 0 1000.00 -999 ? >GLY.A 86 33.79 13.65 33.39 34.14 14.04 32.70 33.97 13.84 33.04 1 0 1000.00 -999 ? >ASP.A 87 31.64 16.60 30.95 30.36 15.12 30.18 31.00 15.86 30.56 2 0 1000.00 -999 ? >SER.A 88 35.94 18.38 31.98 37.56 17.19 33.31 36.75 17.79 32.65 2 0 1000.00 -999 ? >ALA.A 89 38.65 18.24 29.25 39.19 17.04 28.49 38.92 17.64 28.87 2 0 1000.00 -999 ? >LEU.A 90 39.09 22.80 27.80 37.94 23.76 29.34 38.52 23.28 28.57 3 0 1000.00 -999 ? >LEU.A 91 38.76 18.78 23.43 39.45 17.00 24.49 39.10 17.89 23.96 3 0 1000.00 -999 ? >ALA^A 92 39.59 21.52 20.11 40.49 22.82 20.04 40.04 22.17 20.07 2 0 1000.00 -999 ? >ARG^A 93 36.32 19.43 15.84 34.42 20.71 13.80 35.37 20.07 14.82 2 0 1000.00 -999 ? >VAL^A 94 42.66 21.01 13.73 44.79 21.27 14.00 43.73 21.14 13.87 3 0 1000.00 -999 ? >GLU^A 95 39.15 21.07 8.88 37.05 20.96 9.08 38.10 21.01 8.98 2 0 1000.00 -999 ? >ASN.A 96 42.04 23.33 6.30 40.93 21.79 5.32 41.49 22.56 5.81 2 0 1000.00 -999 ? >GLY.A 97 45.94 23.97 9.38 45.19 24.08 9.55 45.56 24.03 9.47 1 0 1000.00 -999 ? >ARG^A 98 43.65 28.60 10.20 45.51 28.64 7.79 44.58 28.62 9.00 2 0 1000.00 -999 ? >LEU^A 99 43.40 26.13 16.47 43.38 25.25 18.51 43.39 25.69 17.49 3 0 1000.00 -999 ? >LEU^A 100 38.07 24.32 14.59 38.04 24.84 12.47 38.05 24.58 13.53 3 0 1000.00 -999 ? >ASP.A 101 36.18 26.20 19.57 34.52 27.07 18.65 35.35 26.63 19.11 2 0 1000.00 -999 ? >THR.A 102 34.36 22.12 19.34 34.29 21.59 21.38 34.33 21.86 20.36 2 0 1000.00 -999 ? >HIS.A 103 30.15 24.94 19.47 28.95 24.43 21.11 29.55 24.69 20.29 3 0 1000.00 -999 ? >GLY.A 104 33.85 24.52 14.52 33.83 25.14 15.04 33.84 24.83 14.78 1 0 1000.00 -999 ? >ARG.A 105 31.84 28.77 15.60 29.38 30.59 15.91 30.61 29.68 15.76 2 0 1000.00 -999 ? >ARG.A 106 40.66 31.23 11.87 39.86 31.98 8.96 40.26 31.60 10.42 2 0 1000.00 -999 ? >ILE.A 107 40.83 29.18 18.39 40.77 28.65 19.69 40.80 28.91 19.04 3 0 1000.00 -999 ? >SER.A 108 42.92 32.78 15.82 41.42 34.03 14.44 42.17 33.40 15.13 2 0 1000.00 -999 ? >ILE.A 109 46.15 30.27 18.36 46.41 30.67 18.95 46.28 30.47 18.66 3 0 1000.00 -999 ? >THR.A 110 49.00 30.36 14.94 50.37 31.51 13.69 49.68 30.93 14.32 2 0 1000.00 -999 ? >LEU.A 111 48.53 25.57 14.70 46.89 24.67 15.62 47.71 25.12 15.16 3 0 1000.00 -999 ? >PRO.A 112 52.69 24.51 17.59 52.23 25.20 15.48 52.46 24.86 16.53 3 0 1000.00 -999 ? >ALA.A 113 53.38 23.65 11.68 54.41 24.19 10.69 53.90 23.92 11.18 2 0 1000.00 -999 ? >VAL.A 114 54.15 20.16 12.95 55.98 20.33 14.07 55.07 20.25 13.51 3 0 1000.00 -999 ? >ILE.A 115 49.86 20.33 15.10 49.36 20.60 16.35 49.61 20.47 15.72 3 0 1000.00 -999 ? >PRO.A 116 49.47 15.52 12.85 49.05 17.66 12.19 49.26 16.59 12.52 3 0 1000.00 -999 ? >ASP.A 117 44.74 18.36 8.95 45.32 20.27 8.33 45.03 19.32 8.64 2 0 1000.00 -999 ? >GLN.A 118 41.82 15.56 8.95 41.11 14.27 7.41 41.46 14.91 8.18 2 0 1000.00 -999 ? >VAL^A 119 43.25 15.64 15.08 45.43 16.17 15.11 44.34 15.90 15.10 3 0 1000.00 -999 ? >ILE^A 120 40.66 15.36 19.16 39.43 14.99 19.75 40.04 15.17 19.46 3 0 1000.00 -999 ? >ILE^A 121 44.51 19.54 19.43 45.21 20.54 18.97 44.86 20.04 19.20 3 0 1000.00 -999 ? >TRP^A 122 43.21 19.83 27.17 46.72 19.91 28.98 44.97 19.87 28.07 3 0 1000.00 -999 ? >MET^A 123 46.25 23.12 24.25 47.20 26.62 22.00 46.73 24.87 23.12 2 0 1000.00 -999 ? >ASN^A 124 46.60 23.28 28.69 46.04 24.03 30.66 46.32 23.65 29.67 2 0 1000.00 -999 ? >LEU.B 2 37.62 81.02 6.30 38.07 82.29 8.03 37.84 81.65 7.17 3 0 1000.00 -999 ? >SER.B 3 37.85 77.90 2.76 37.80 75.52 2.06 37.83 76.71 2.41 2 0 1000.00 -999 ? >ARG.B 4 33.53 80.10 -1.41 33.68 82.26 -3.57 33.60 81.18 -2.49 2 0 1000.00 -999 ? >THR.B 5 34.32 73.97 1.76 35.63 72.48 1.08 34.98 73.22 1.42 2 0 1000.00 -999 ? >VAL.B 6 31.72 72.35 4.00 29.52 72.70 4.14 30.62 72.53 4.07 3 0 1000.00 -999 ? >HIS.B 7 35.69 70.39 5.87 37.22 71.40 4.85 36.45 70.89 5.36 3 0 1000.00 -999 ? >HIS.B 8 33.34 67.53 9.47 35.30 67.92 10.09 34.32 67.72 9.78 3 0 1000.00 -999 ? >GLN~B 9 28.70 68.01 4.31 28.31 68.99 2.49 28.50 68.50 3.40 2 0 1000.00 -999 ? >GLN~B 10 31.36 61.16 6.95 32.34 63.02 7.16 31.85 62.09 7.06 2 0 1000.00 -999 ? >THR~B 11 25.41 61.49 6.58 23.98 61.48 8.23 24.70 61.49 7.41 2 0 1000.00 -999 ? >ALA~B 12 24.50 63.39 3.40 24.85 64.87 3.13 24.68 64.13 3.27 2 0 1000.00 -999 ? >GLU~B 13 29.36 62.54 1.50 31.33 62.63 2.30 30.34 62.58 1.90 2 0 1000.00 -999 ? >ILE~B 14 26.01 57.16 3.99 26.21 56.96 5.28 26.11 57.06 4.63 3 0 1000.00 -999 ? >THR~B 15 22.25 59.00 2.05 20.81 60.20 3.07 21.53 59.60 2.56 2 0 1000.00 -999 ? >GLN~B 16 23.66 61.26 -3.55 21.64 61.75 -4.16 22.65 61.51 -3.85 2 0 1000.00 -999 ? >GLN~B 17 27.10 55.06 -1.24 27.99 54.73 -3.14 27.55 54.89 -2.19 2 0 1000.00 -999 ? >ALA~B 18 22.47 54.53 -0.76 21.74 54.57 0.60 22.10 54.55 -0.08 2 0 1000.00 -999 ? >ALA~B 19 19.97 56.16 -3.10 19.62 57.66 -3.13 19.79 56.91 -3.12 2 0 1000.00 -999 ? >ASP~B 20 23.79 56.41 -6.11 23.76 58.55 -6.26 23.77 57.48 -6.19 2 0 1000.00 -999 ? >PHE~B 21 23.87 50.20 -3.58 24.67 47.53 -3.37 24.27 48.86 -3.47 3 0 1000.00 -999 ? >ILE~B 22 18.32 51.79 -3.82 17.52 51.51 -2.73 17.92 51.65 -3.28 3 0 1000.00 -999 ? >ARG~B 23 18.24 56.65 -9.68 20.53 58.05 -8.15 19.38 57.35 -8.91 2 0 1000.00 -999 ? >TYR~B 24 23.07 52.68 -10.81 23.57 55.03 -12.29 23.32 53.85 -11.55 3 0 1000.00 -999 ? >MET~B 25 20.37 47.86 -8.30 19.56 46.12 -4.53 19.97 46.99 -6.41 2 0 1000.00 -999 ? >ASN~B 26 15.77 49.31 -8.79 14.93 48.80 -6.90 15.35 49.05 -7.85 2 0 1000.00 -999 ? >ALA~B 27 17.55 49.09 -12.94 18.37 50.34 -13.42 17.96 49.72 -13.18 2 0 1000.00 -999 ? >ILE~B 28 21.12 45.99 -12.34 22.52 45.88 -12.15 21.82 45.94 -12.24 3 0 1000.00 -999 ? >ASN~B 29 16.93 44.01 -10.04 16.16 42.33 -8.99 16.54 43.17 -9.51 2 0 1000.00 -999 ? >ASP~B 30 14.05 46.22 -13.69 12.96 46.79 -11.93 13.50 46.51 -12.81 2 0 1000.00 -999 ? >TYR~B 31 18.14 44.81 -18.71 18.53 44.22 -21.42 18.33 44.51 -20.07 3 0 1000.00 -999 ? >LEU~B 32 18.93 40.53 -14.98 21.03 40.76 -15.44 19.98 40.64 -15.21 3 0 1000.00 -999 ? >TYR~B 33 12.07 39.94 -13.40 9.55 38.83 -12.95 10.81 39.39 -13.18 3 0 1000.00 -999 ? >GLN~B 34 12.05 43.12 -17.84 12.11 45.22 -18.33 12.08 44.17 -18.09 2 0 1000.00 -999 ? >HIS~B 35 15.93 41.16 -21.50 14.73 42.32 -22.77 15.33 41.74 -22.13 3 0 1000.00 -999 ? >PRO~B 36 14.98 35.76 -17.38 16.86 36.72 -18.18 15.92 36.24 -17.78 3 0 1000.00 -999 ? >GLU~B 37 18.15 36.25 -23.05 16.27 37.22 -22.43 17.21 36.74 -22.74 2 0 1000.00 -999 ? >ARG~B 38 22.86 40.70 -21.66 25.69 41.20 -20.58 24.28 40.95 -21.12 2 0 1000.00 -999 ? >ARG~B 39 20.70 35.68 -14.80 20.51 37.31 -12.19 20.60 36.50 -13.49 2 0 1000.00 -999 ? >ALA~B 40 25.15 34.04 -19.66 24.59 33.00 -20.61 24.87 33.52 -20.14 2 0 1000.00 -999 ? >ALA~B 41 27.15 36.64 -21.57 26.62 37.47 -22.66 26.89 37.05 -22.11 2 0 1000.00 -999 ? >GLY~B 42 28.55 38.30 -18.42 28.20 38.71 -19.06 28.38 38.51 -18.74 1 0 1000.00 -999 ? >GLY.B 43 30.18 41.76 -18.47 29.54 41.57 -17.95 29.86 41.66 -18.21 1 0 1000.00 -999 ? >GLN.B 44 29.91 46.23 -16.58 31.60 44.91 -16.62 30.75 45.57 -16.60 2 0 1000.00 -999 ? >LEU.B 45 23.46 46.25 -18.05 22.29 44.45 -17.71 22.88 45.35 -17.88 3 0 1000.00 -999 ? >THR~B 46 24.85 49.53 -20.84 24.31 49.03 -22.86 24.58 49.28 -21.85 2 0 1000.00 -999 ? >SER~B 47 23.54 53.01 -19.93 25.33 54.61 -19.47 24.43 53.81 -19.70 2 0 1000.00 -999 ? >ALA~B 48 20.87 52.56 -22.54 21.04 52.40 -24.02 20.95 52.48 -23.28 2 0 1000.00 -999 ? >GLN~B 49 20.58 47.19 -22.25 22.16 45.75 -22.46 21.37 46.47 -22.36 2 0 1000.00 -999 ? >LEU~B 50 20.95 51.03 -16.65 21.99 49.32 -15.90 21.47 50.17 -16.28 3 0 1000.00 -999 ? >GLY~B 51 18.21 54.02 -18.54 18.88 53.89 -18.10 18.54 53.96 -18.32 1 0 1000.00 -999 ? >LEU.B 52 21.08 54.90 -15.06 19.65 54.54 -13.45 20.36 54.72 -14.25 3 0 1000.00 -999 ? >PRO.B 53 23.02 59.31 -15.43 23.29 57.60 -16.88 23.16 58.45 -16.15 3 0 1000.00 -999 ? >ALA.B 54 27.36 56.40 -16.12 28.69 56.68 -16.83 28.03 56.54 -16.48 2 0 1000.00 -999 ? >THR.B 55 28.23 56.68 -12.46 27.12 55.76 -10.91 27.67 56.22 -11.69 2 0 1000.00 -999 ? >LYS.B 56 31.32 56.25 -10.31 34.77 59.29 -12.45 33.04 57.77 -11.38 2 0 1000.00 -999 ? >ASN.B 57 28.09 56.64 -6.83 28.46 58.37 -5.69 28.27 57.51 -6.26 2 0 1000.00 -999 ? >VAL.B 58 28.28 52.23 -7.80 26.15 52.06 -7.34 27.21 52.14 -7.57 3 0 1000.00 -999 ? >SER^B 59 29.78 49.42 -9.92 31.98 50.35 -9.68 30.88 49.89 -9.80 2 0 1000.00 -999 ? >HIS^B 60 26.71 46.48 -13.15 26.30 46.78 -15.20 26.50 46.63 -14.18 3 0 1000.00 -999 ? >LEU^B 61 30.92 42.60 -12.58 32.25 41.07 -13.45 31.58 41.83 -13.01 3 0 1000.00 -999 ? >ILE^B 62 26.75 39.80 -15.52 25.57 39.89 -16.09 26.16 39.85 -15.80 3 0 1000.00 -999 ? >SER^B 63 29.98 36.82 -13.74 32.08 36.12 -12.87 31.03 36.47 -13.30 2 0 1000.00 -999 ? >GLN.B 64 31.20 32.30 -12.65 32.02 31.06 -14.18 31.61 31.68 -13.42 2 0 1000.00 -999 ? >GLN.B 65 25.44 32.26 -16.02 24.56 30.43 -16.69 25.00 31.34 -16.35 2 0 1000.00 -999 ? >ARG^B 66 25.58 33.60 -8.34 27.84 31.76 -7.50 26.71 32.68 -7.92 2 0 1000.00 -999 ? >VAL^B 67 25.20 39.96 -11.05 23.69 41.54 -11.34 24.44 40.75 -11.20 3 0 1000.00 -999 ? >PHE^B 68 28.91 40.00 -8.21 29.47 37.26 -8.01 29.19 38.63 -8.11 3 0 1000.00 -999 ? >VAL^B 69 26.57 45.47 -7.43 24.76 46.49 -8.00 25.66 45.98 -7.72 3 0 1000.00 -999 ? >TRP^B 70 32.34 47.37 -5.63 31.98 45.32 -8.99 32.16 46.35 -7.31 3 0 1000.00 -999 ? >ALA^B 71 29.93 50.26 -3.10 28.78 51.19 -2.90 29.35 50.72 -3.00 2 0 1000.00 -999 ? >LYS^B 72 32.55 51.17 -0.59 37.14 50.38 -2.37 34.85 50.77 -1.48 2 0 1000.00 -999 ? >GLU.B 73 31.10 48.92 4.91 31.91 47.17 5.74 31.51 48.04 5.32 2 0 1000.00 -999 ? >LYS.B 74 30.84 53.42 5.41 34.38 56.56 2.65 32.61 54.99 4.03 2 0 1000.00 -999 ? >PRO.B 75 31.24 55.25 9.27 29.84 53.73 8.30 30.54 54.49 8.79 3 0 1000.00 -999 ? >GLY~B 76 25.60 53.37 8.66 26.08 53.15 8.03 25.84 53.26 8.35 1 0 1000.00 -999 ? >LEU~B 77 26.81 52.64 3.91 26.65 52.79 1.74 26.73 52.71 2.82 3 0 1000.00 -999 ? >MET~B 78 24.05 49.28 5.44 24.04 45.90 4.72 24.04 47.59 5.08 2 0 1000.00 -999 ? >GLY~B 79 21.31 50.89 7.56 21.57 51.10 6.80 21.44 51.00 7.18 1 0 1000.00 -999 ? >ALA~B 80 20.67 53.53 4.91 21.74 54.44 4.39 21.21 53.98 4.65 2 0 1000.00 -999 ? >LEU~B 81 21.44 49.82 1.87 22.99 50.21 0.36 22.21 50.01 1.12 3 0 1000.00 -999 ? >LEU~B 82 18.24 48.33 5.70 19.10 46.29 5.76 18.67 47.31 5.73 3 0 1000.00 -999 ? >GLU~B 83 15.32 54.54 5.69 16.06 56.32 6.53 15.69 55.43 6.11 2 0 1000.00 -999 ? >GLN~B 84 17.07 55.13 1.46 18.56 56.29 0.43 17.81 55.71 0.94 2 0 1000.00 -999 ? >SER~B 85 14.60 49.58 0.41 16.20 47.93 1.22 15.40 48.76 0.81 2 0 1000.00 -999 ? >GLY.B 86 12.07 49.10 3.20 12.79 48.71 3.07 12.43 48.91 3.13 1 0 1000.00 -999 ? >ASP.B 87 13.62 46.15 6.11 13.97 47.61 7.63 13.80 46.88 6.87 2 0 1000.00 -999 ? >SER.B 88 14.01 44.33 1.67 13.35 45.61 -0.28 13.68 44.97 0.70 2 0 1000.00 -999 ? >ALA.B 89 17.47 44.44 -0.01 18.35 45.65 -0.20 17.91 45.04 -0.10 2 0 1000.00 -999 ? >LEU.B 90 19.00 39.87 -0.04 17.15 38.95 0.71 18.08 39.41 0.34 3 0 1000.00 -999 ? >LEU.B 91 23.03 43.85 1.74 22.14 45.58 0.74 22.58 44.72 1.24 3 0 1000.00 -999 ? >ALA^B 92 26.38 41.08 2.07 26.78 39.84 1.26 26.58 40.46 1.66 2 0 1000.00 -999 ? >ARG^B 93 30.04 44.12 6.20 30.65 42.03 8.32 30.34 43.07 7.26 2 0 1000.00 -999 ? >VAL^B 94 33.40 41.57 1.49 33.90 41.36 -0.66 33.65 41.47 0.41 3 0 1000.00 -999 ? >GLU^B 95 34.91 41.73 5.98 36.07 42.96 7.17 35.49 42.34 6.58 2 0 1000.00 -999 ? >ASN.B 96 40.15 39.10 4.42 40.48 40.32 6.08 40.31 39.71 5.25 2 0 1000.00 -999 ? >GLY.B 97 38.65 38.64 -0.17 38.18 38.54 0.47 38.41 38.59 0.15 1 0 1000.00 -999 ? >ARG^B 98 37.65 34.27 1.47 38.70 31.40 1.06 38.18 32.84 1.26 2 0 1000.00 -999 ? >LEU^B 99 31.14 36.53 -0.23 29.27 37.46 -1.00 30.20 37.00 -0.62 3 0 1000.00 -999 ? >LEU^B 100 31.02 38.31 5.38 33.02 37.89 6.12 32.02 38.10 5.75 3 0 1000.00 -999 ? >ASP.B 101 25.61 36.49 5.46 25.98 35.54 7.31 25.79 36.02 6.39 2 0 1000.00 -999 ? >THR.B 102 25.30 40.49 7.26 23.29 40.85 6.65 24.29 40.67 6.96 2 0 1000.00 -999 ? >HIS.B 103 23.78 37.53 11.05 21.74 37.83 11.44 22.76 37.68 11.24 3 0 1000.00 -999 ? >GLY.B 104 29.65 38.17 9.25 29.15 37.55 9.19 29.40 37.86 9.22 1 0 1000.00 -999 ? >ARG.B 105 26.70 32.72 10.31 23.96 34.09 10.46 25.33 33.40 10.39 2 0 1000.00 -999 ? >ARG.B 106 35.12 33.18 5.48 36.56 30.51 5.85 35.84 31.85 5.67 2 0 1000.00 -999 ? >ILE.B 107 28.42 33.49 1.38 27.15 34.06 1.00 27.79 33.77 1.19 3 0 1000.00 -999 ? >SER.B 108 31.53 29.96 0.32 32.29 28.73 2.22 31.91 29.35 1.27 2 0 1000.00 -999 ? >ILE.B 109 30.23 31.87 -3.89 29.70 32.69 -4.07 29.96 32.28 -3.98 3 0 1000.00 -999 ? >THR.B 110 34.43 32.45 -5.22 35.98 31.37 -6.17 35.21 31.91 -5.69 2 0 1000.00 -999 ? >LEU.B 111 34.52 37.32 -4.88 33.18 38.05 -3.36 33.85 37.68 -4.12 3 0 1000.00 -999 ? >PRO.B 112 32.85 38.11 -9.54 34.83 37.49 -8.62 33.84 37.80 -9.08 3 0 1000.00 -999 ? >ALA.B 113 38.68 39.19 -8.72 39.87 38.87 -9.60 39.27 39.03 -9.16 2 0 1000.00 -999 ? >VAL.B 114 37.78 42.83 -9.22 36.33 44.03 -10.30 37.05 43.43 -9.76 3 0 1000.00 -999 ? >ILE.B 115 34.55 41.92 -5.59 33.19 42.32 -5.95 33.87 42.12 -5.77 3 0 1000.00 -999 ? >PRO.B 116 36.35 46.88 -4.53 36.96 44.77 -4.06 36.65 45.82 -4.30 3 0 1000.00 -999 ? >ASP.B 117 38.79 44.30 1.04 39.52 42.29 0.89 39.15 43.30 0.97 2 0 1000.00 -999 ? >GLN.B 118 37.41 47.33 3.97 39.29 48.26 3.59 38.35 47.80 3.78 2 0 1000.00 -999 ? >VAL^B 119 32.42 46.99 0.21 33.11 46.24 -1.72 32.77 46.61 -0.76 3 0 1000.00 -999 ? >ILE^B 120 27.73 47.26 1.27 26.73 47.60 2.29 27.23 47.43 1.78 3 0 1000.00 -999 ? >ILE^B 121 28.68 43.04 -2.45 29.37 42.03 -2.95 29.02 42.54 -2.70 3 0 1000.00 -999 ? >TRP^B 122 20.89 42.83 -3.63 20.31 42.92 -7.58 20.60 42.88 -5.60 3 0 1000.00 -999 ? >MET^B 123 24.56 39.52 -5.59 27.11 36.08 -5.68 25.83 37.80 -5.64 2 0 1000.00 -999 ? >ASN^B 124 20.45 39.41 -7.21 18.46 38.73 -7.35 19.45 39.07 -7.28 2 0 1000.00 -999 ?