REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 15-MAY-03 1PC6 COMPND PROTEIN NINB; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ENTEROBACTERIA PHAGE LAMBDA; SOURCE 3 ORGANISM_TAXID: 10710; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 6 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 7 EXPRESSION_SYSTEM_PLASMID: PET15B AUTHOR R.ZHANG,S.BEASLEY,K.L.MAXWELL,A.M.EDWARDS,A.JOACHIMIAK, AUTHOR 2 MIDWEST CENTER FOR STRUCTURAL GENOMICS (MCSG) HET BME A 300 4 HET BME B 301 4 SITE 1 AC1 7 LYS A 73 CYS A 74 THR A 77 GLY A 98 SITE 1 AC2 4 CYS A 74 BME A 300 CYS B 74 GLY B 98 >MET.A 1 64.14 55.49 -26.25 66.75 58.75 -26.33 65.44 57.12 -26.29 2 0 31.34 -999 ? O1 BME A 300 >LYS.A 2 66.36 53.41 -23.99 71.31 50.47 -23.66 68.83 51.94 -23.82 2 0 28.68 -999 ? O1 BME A 300 >LYS.A 3 68.61 55.34 -21.58 71.21 56.20 -15.92 69.91 55.77 -18.75 2 0 20.23 -999 ? O1 BME A 300 >LEU^A 4 72.63 56.21 -23.96 71.72 55.67 -25.81 72.18 55.94 -24.89 3 0 29.02 -999 ? O1 BME A 300 >THR^A 5 75.17 56.47 -20.22 74.93 56.17 -18.10 75.05 56.32 -19.16 2 0 22.15 -999 ? O1 BME A 300 >PHE^A 6 77.84 58.13 -23.52 76.19 57.33 -25.63 77.02 57.73 -24.58 3 0 28.72 -999 ? O1 BME A 300 >GLU^A 7 82.55 57.05 -16.50 82.95 55.46 -15.17 82.75 56.26 -15.83 2 0 21.08 -999 ? O1 BME A 300 >ILE^A 8 83.58 61.57 -19.99 83.47 62.62 -20.96 83.52 62.10 -20.48 3 0 26.46 -999 ? C1 BME A 300 >SER~A 10 88.87 59.13 -21.90 88.60 57.08 -23.12 88.74 58.11 -22.51 2 0 30.56 -999 ? C1 BME A 300 >PRO~A 11 90.85 61.18 -25.16 88.79 61.11 -24.34 89.82 61.14 -24.75 3 0 32.67 -999 ? C1 BME A 300 >ALA~A 12 87.74 58.35 -26.87 88.49 57.02 -26.80 88.11 57.69 -26.84 2 0 33.87 -999 ? C1 BME A 300 >HIS~A 13 85.22 56.20 -22.53 85.38 54.15 -22.09 85.30 55.18 -22.31 3 0 28.57 -999 ? O1 BME A 300 >GLN~A 14 84.35 64.05 -24.67 85.91 65.50 -24.63 85.13 64.77 -24.65 2 0 31.72 -999 ? C1 BME A 300 >GLN~A 15 84.77 61.12 -30.90 84.34 63.17 -31.37 84.55 62.14 -31.14 2 0 37.20 -999 ? C1 BME A 300 >ASN~A 16 81.19 57.34 -27.42 83.03 56.27 -27.56 82.11 56.80 -27.49 2 0 32.74 -999 ? O1 BME A 300 >ALA~A 17 78.96 60.90 -26.23 79.37 61.44 -24.88 79.17 61.17 -25.56 2 0 29.62 -999 ? O1 BME A 300 >ILE~A 18 80.43 64.96 -28.55 81.88 65.14 -28.72 81.16 65.05 -28.63 3 0 34.22 -999 ? C1 BME A 300 >HIS~A 19 78.62 60.20 -33.18 78.05 59.55 -35.10 78.33 59.88 -34.14 3 0 38.45 -999 ? O1 BME A 300 >ALA~A 20 75.44 60.16 -29.56 75.58 59.43 -28.25 75.51 59.80 -28.90 2 0 32.36 -999 ? O1 BME A 300 >VAL~A 21 74.08 63.53 -28.52 74.48 64.89 -26.89 74.28 64.21 -27.70 3 0 32.47 -999 ? O1 BME A 300 >ILE.A 24 69.61 63.71 -30.10 69.43 63.81 -28.67 69.52 63.76 -29.39 3 0 34.38 -999 ? O1 BME A 300 >LEU.A 25 65.39 62.94 -33.84 63.77 63.23 -35.25 64.58 63.09 -34.54 3 0 39.94 -999 ? C2 BME B 301 >PRO.A 26 66.90 68.31 -32.53 65.41 66.73 -32.06 66.16 67.52 -32.30 3 0 38.18 -999 ? C2 BME B 301 >ASP.A 27 61.08 65.65 -30.46 59.02 65.16 -30.45 60.05 65.40 -30.45 2 0 37.00 -999 ? C2 BME B 301 >PRO.A 28 59.40 70.98 -31.24 59.70 69.53 -29.57 59.55 70.25 -30.41 3 0 37.71 -999 ? S2 BME B 301 >THR.A 29 56.50 67.70 -28.08 55.75 66.85 -29.96 56.13 67.27 -29.02 2 0 37.71 -999 ? C2 BME B 301 >PRO.A 31 60.89 67.65 -24.50 61.13 65.98 -25.94 61.01 66.82 -25.22 3 0 31.79 -999 ? S2 BME B 301 >ILE^A 32 65.36 62.80 -25.46 65.81 62.23 -26.67 65.58 62.51 -26.07 3 0 31.39 -999 ? C2 BME B 301 >VAL^A 33 67.06 64.79 -21.77 66.48 65.32 -19.71 66.77 65.05 -20.74 3 0 26.35 -999 ? C2 BME B 301 >VAL^A 34 70.84 64.96 -22.02 72.09 65.18 -23.77 71.47 65.07 -22.89 3 0 28.17 -999 ? O1 BME A 300 >THR^A 35 72.00 65.36 -18.45 71.15 64.17 -16.85 71.57 64.77 -17.65 2 0 22.22 -999 ? O1 BME A 300 >ILE^A 36 76.51 67.04 -18.24 77.43 67.58 -19.18 76.97 67.31 -18.71 3 0 24.87 -999 ? C1 BME A 300 >GLN^A 37 75.99 64.37 -11.97 74.53 63.06 -11.11 75.26 63.72 -11.54 2 0 16.20 -999 ? O1 BME A 300 >GLU^A 38 80.67 68.42 -11.46 82.73 68.27 -11.88 81.70 68.35 -11.67 2 0 20.48 -999 ? C1 BME A 300 >ARG.A 39 79.32 60.12 -11.34 77.45 58.25 -9.78 78.39 59.18 -10.56 2 0 14.17 -999 ? O1 BME A 300 >ASN.A 40 83.12 63.00 -5.61 82.62 65.08 -5.69 82.87 64.04 -5.65 2 0 14.17 -999 ? C1 BME A 300 >SER~A 42 83.78 56.74 -9.93 84.51 54.83 -11.21 84.15 55.79 -10.57 2 0 18.41 -999 ? C1 BME A 300 >LEU~A 43 80.42 55.16 -12.99 78.51 55.25 -13.95 79.46 55.21 -13.47 3 0 18.32 -999 ? O1 BME A 300 >ASP~A 44 83.66 51.21 -11.72 83.67 49.16 -12.23 83.67 50.18 -11.98 2 0 20.39 -999 ? O1 BME A 300 >GLN~A 45 85.31 53.83 -7.20 86.10 55.48 -6.09 85.70 54.66 -6.65 2 0 15.26 -999 ? C1 BME A 300 >ASN~A 46 78.74 53.91 -7.24 78.48 55.71 -6.12 78.61 54.81 -6.68 2 0 11.04 -999 ? O1 BME A 300 >LEU~A 49 79.61 51.69 -2.40 78.72 53.04 -0.93 79.17 52.37 -1.66 3 0 8.89 -999 ? O1 BME A 300 >TRP~A 50 75.65 52.45 -4.37 73.11 53.11 -1.46 74.38 52.78 -2.91 3 0 8.27 -999 ? O1 BME A 300 >ALA~A 51 76.81 45.65 -3.69 77.80 45.08 -4.70 77.30 45.36 -4.19 2 0 15.38 -999 ? O1 BME A 300 >CYH~A 52 78.45 45.58 -0.24 81.07 46.23 -0.72 79.76 45.91 -0.48 2 0 13.74 -999 ? O1 BME A 300 >LEU~A 53 75.26 48.89 1.11 76.35 50.61 1.83 75.81 49.75 1.47 3 0 8.08 -999 ? O1 BME A 300 >GLY~A 54 73.25 45.16 -0.27 73.90 44.96 0.21 73.57 45.06 -0.03 1 0 12.91 -999 ? O1 BME A 300 >ASP~A 55 76.53 41.69 0.56 76.82 41.16 -1.46 76.67 41.42 -0.45 2 0 17.20 -999 ? O1 BME A 300 >VAL~A 56 75.32 43.18 4.45 76.59 44.49 5.61 75.95 43.84 5.03 3 0 13.57 -999 ? O1 BME A 300 >SER~A 57 71.70 44.22 4.13 69.75 45.17 3.03 70.72 44.69 3.58 2 0 13.02 -999 ? O1 BME A 300 >ARG~A 58 70.36 39.82 -0.67 72.06 41.99 -2.04 71.21 40.90 -1.35 2 0 16.62 -999 ? O1 BME A 300 >GLN~A 59 74.35 37.89 3.46 76.23 37.40 2.62 75.29 37.64 3.04 2 0 20.02 -999 ? O1 BME A 300 >VAL~A 60 73.48 40.52 8.75 75.29 41.74 8.64 74.39 41.13 8.69 3 0 16.82 -999 ? O1 BME A 300 >GLU.A 61 69.88 39.99 12.89 68.19 39.98 14.15 69.04 39.99 13.52 2 0 20.99 -999 ? O1 BME A 300 >TRP.A 62 72.00 48.24 13.73 75.57 46.89 14.64 73.78 47.57 14.19 3 0 13.96 -999 ? C2 BME A 300 >HIS.A 63 71.61 45.90 17.84 73.56 46.23 18.53 72.59 46.06 18.19 3 0 17.83 -999 ? C2 BME A 300 >GLY.A 64 66.62 42.67 15.90 66.97 42.98 15.34 66.79 42.83 15.62 1 0 20.17 -999 ? O1 BME B 301 >ARG.A 65 64.77 47.77 12.73 64.18 50.71 12.02 64.47 49.24 12.37 2 0 12.39 -999 ? O1 BME B 301 >TRP.A 66 65.74 40.99 9.25 68.90 38.90 8.16 67.32 39.95 8.70 3 0 19.31 -999 ? O1 BME A 300 >LEU.A 67 69.23 48.07 8.05 69.02 48.62 10.09 69.12 48.34 9.07 3 0 11.55 -999 ? O1 BME A 300 >ASP~A 68 67.14 48.96 2.96 66.44 50.60 4.08 66.79 49.78 3.52 2 0 9.92 -999 ? C1 BME B 301 >ALA~A 69 71.41 49.37 1.91 71.70 49.24 0.42 71.55 49.31 1.16 2 0 9.22 -999 ? O1 BME A 300 >GLU~A 70 68.92 53.57 0.58 67.76 55.17 -0.17 68.34 54.37 0.20 2 0 7.34 -999 ? C1 BME B 301 >SER~A 71 70.10 52.54 6.16 67.71 52.03 6.39 68.90 52.29 6.27 2 0 8.26 -999 ? C1 BME B 301 >TRP~A 72 72.29 47.21 6.20 74.37 46.50 9.46 73.33 46.85 7.83 3 0 11.16 -999 ? O1 BME A 300 >LYS~A 73 75.23 53.47 4.59 74.97 57.96 1.35 75.10 55.72 2.97 2 0 -2.81 -999 ? O1 BME A 300s >CYH~A 74 74.14 55.73 7.46 71.82 57.29 7.21 72.98 56.51 7.33 2 0 2.95 -999 ? S2 BME A 300s >VAL~A 75 75.32 53.39 10.20 74.41 51.62 11.07 74.86 52.51 10.63 3 0 7.82 -999 ? C2 BME A 300 >PHE~A 76 78.83 50.67 7.29 78.71 47.88 7.60 78.77 49.28 7.44 3 0 9.74 -999 ? O1 BME A 300 >THR~A 77 79.06 56.59 7.66 78.46 57.92 6.11 78.76 57.25 6.88 2 0 -3.44 -999 ? C2 BME A 300s >ALA~A 78 78.03 57.36 11.24 76.77 56.85 11.92 77.40 57.10 11.58 2 0 6.56 -999 ? C2 BME A 300 >ALA~A 79 81.00 55.28 12.41 81.18 53.79 12.09 81.09 54.54 12.25 2 0 9.98 -999 ? C2 BME A 300 >LEU~A 80 83.70 57.43 9.09 84.12 55.31 8.78 83.91 56.37 8.93 3 0 9.60 -999 ? C2 BME A 300 >LYS~A 81 81.93 61.05 10.82 83.04 64.25 6.21 82.49 62.65 8.52 2 0 9.69 -999 ? C2 BME A 300 >GLN.A 82 81.06 62.79 15.61 80.85 63.58 17.58 80.96 63.19 16.60 2 0 13.94 -999 ? C2 BME A 300 >GLN.A 83 74.98 60.65 12.18 73.13 59.63 12.17 74.05 60.14 12.17 2 0 6.18 -999 ? S2 BME A 300 >ASP^A 84 75.39 67.64 11.32 77.43 68.14 11.09 76.41 67.89 11.21 2 0 10.85 -999 ? S2 BME A 300 >VAL^A 85 72.11 67.89 14.36 71.58 67.18 16.33 71.85 67.53 15.34 3 0 11.76 -999 ? O1 BME B 301 >VAL^A 86 69.88 70.78 13.37 69.55 71.35 11.30 69.71 71.07 12.34 3 0 11.39 -999 ? S2 BME B 301 >PRO^A 87 67.93 74.27 15.04 67.24 72.35 14.16 67.58 73.31 14.60 3 0 14.36 -999 ? S2 BME B 301 >ASN.A 88 62.51 69.97 13.22 61.16 70.64 14.74 61.84 70.30 13.98 2 0 14.08 -999 ? S2 BME B 301 >LEU.A 89 60.37 72.59 9.24 61.25 72.38 7.29 60.81 72.49 8.27 3 0 12.66 -999 ? S2 BME B 301 >ALA.A 90 58.27 73.33 13.07 57.55 72.13 13.66 57.91 72.73 13.37 2 0 16.34 -999 ? S2 BME B 301 >GLY.A 91 60.88 74.75 15.45 60.38 74.14 15.64 60.63 74.44 15.55 1 0 17.38 -999 ? S2 BME B 301 >ASN.A 92 58.62 72.30 18.50 57.75 71.24 16.88 58.19 71.77 17.69 2 0 17.57 -999 ? S2 BME B 301 >GLY.A 93 62.45 69.60 17.87 62.71 70.25 17.36 62.58 69.93 17.61 1 0 15.31 -999 ? S2 BME B 301 >PHE^A 94 66.81 69.50 17.94 66.87 71.80 19.56 66.84 70.65 18.75 3 0 15.72 -999 ? S2 BME B 301 >VAL^A 95 66.62 66.55 13.00 66.48 67.46 11.01 66.55 67.00 12.00 3 0 8.15 -999 ? S2 BME B 301 >VAL^A 96 69.87 64.59 12.90 70.79 63.37 14.43 70.33 63.98 13.66 3 0 8.23 -999 ? O1 BME B 301 >ILE^A 97 71.74 65.75 8.76 71.32 66.72 7.82 71.53 66.23 8.29 3 0 6.26 -999 ? S2 BME B 301 >GLY.A 98 74.17 61.90 8.39 74.00 62.65 8.00 74.08 62.27 8.19 1 0 -3.52 -999 ? S2 BME A 300s >GLN.A 99 79.03 63.02 8.04 78.48 65.04 8.42 78.75 64.03 8.23 2 0 -7.63 -999 ? C2 BME A 300s >SER.A 100 76.98 62.85 2.47 76.76 63.82 0.26 76.87 63.33 1.37 2 0 7.07 -999 ? C1 BME A 300 >THR.A 101 78.82 59.97 0.83 77.48 58.31 0.82 78.15 59.14 0.83 2 0 -4.16 -999 ? C1 BME A 300s >SER.A 102 78.79 62.05 -2.37 76.46 61.88 -3.05 77.62 61.96 -2.71 2 0 8.36 -999 ? C1 BME A 300 >MET.A 104 83.15 62.50 0.80 82.31 58.86 2.69 82.73 60.68 1.74 2 0 7.17 -999 ? C1 BME A 300 >VAL~A 106 88.74 60.06 -1.81 89.64 59.86 -3.77 89.19 59.96 -2.79 3 0 15.67 -999 ? C1 BME A 300 >GLY~A 107 90.64 59.31 1.39 89.81 59.35 1.31 90.22 59.33 1.35 1 0 15.59 -999 ? C1 BME A 300 >GLU~A 108 87.15 61.55 3.86 85.80 63.08 4.38 86.48 62.32 4.12 2 0 11.49 -999 ? C1 BME A 300 >PHE~A 109 84.19 56.88 -1.38 82.61 55.18 -2.95 83.40 56.03 -2.16 3 0 10.61 -999 ? C1 BME A 300 >ALA~A 110 88.15 54.80 0.60 89.61 55.18 0.35 88.88 54.99 0.47 2 0 15.12 -999 ? C1 BME A 300 >GLU~A 111 89.56 55.57 5.81 89.83 56.98 7.35 89.69 56.28 6.58 2 0 14.81 -999 ? C1 BME A 300 >LEU~A 112 83.15 54.66 3.44 81.01 54.40 3.56 82.08 54.53 3.50 3 0 7.73 -999 ? C1 BME A 300 >LEU~A 113 85.21 50.96 0.45 84.21 51.12 -1.47 84.71 51.04 -0.51 3 0 12.78 -999 ? C1 BME A 300 >LEU~A 115 84.23 50.98 7.58 83.58 51.18 9.62 83.90 51.08 8.60 3 0 11.91 -999 ? C1 BME A 300 >ILE~A 116 81.45 48.51 3.97 80.30 49.07 3.28 80.87 48.79 3.62 3 0 10.68 -999 ? O1 BME A 300 >ALA~A 118 86.00 44.74 7.42 86.79 45.80 8.18 86.40 45.27 7.80 2 0 17.31 -999 ? C1 BME A 300 >PHE~A 119 80.27 45.41 9.73 77.88 44.61 10.94 79.07 45.01 10.33 3 0 14.57 -999 ? O1 BME A 300 >GLY~A 120 81.13 42.17 6.74 81.87 42.14 7.07 81.50 42.15 6.90 1 0 16.77 -999 ? O1 BME A 300 >THR~A 121 84.25 40.08 6.83 86.21 40.39 6.13 85.23 40.23 6.48 2 0 20.71 -999 ? O1 BME A 300 >GLU~A 122 83.94 41.43 11.78 84.52 42.47 13.54 84.23 41.95 12.66 2 0 20.27 -999 ? C2 BME A 300 >ARG~A 123 79.32 40.68 12.01 79.04 43.03 13.95 79.18 41.85 12.98 2 0 17.98 -999 ? O1 BME A 300 >GLY.A 124 80.93 35.79 7.55 80.60 36.53 7.37 80.77 36.16 7.46 1 0 22.73 -999 ? O1 BME A 300 >VAL.A 125 79.32 37.84 4.84 78.62 39.92 4.69 78.97 38.88 4.76 3 0 18.97 -999 ? O1 BME A 300 >LYS.A 126 79.50 36.17 1.43 79.74 32.57 -2.57 79.62 34.37 -0.57 2 0 26.12 -999 ? O1 BME A 300 >TRP~A 127 83.13 39.72 0.82 80.98 42.71 2.22 82.05 41.21 1.52 3 0 17.97 -999 ? O1 BME A 300 >SER~A 128 77.93 38.84 -4.13 76.71 40.95 -4.16 77.32 39.89 -4.14 2 0 18.41 -999 ? O1 BME A 300 >ASP~A 129 80.80 42.21 -6.02 80.73 43.57 -7.63 80.76 42.89 -6.82 2 0 19.06 -999 ? O1 BME A 300 >GLU~A 130 84.58 38.87 -3.95 85.40 38.00 -2.18 84.99 38.43 -3.07 2 0 23.04 -999 ? O1 BME A 300 >ALA~A 131 80.49 35.59 -6.71 79.16 35.44 -5.99 79.82 35.51 -6.35 2 0 24.49 -999 ? O1 BME A 300 >ARG~A 132 77.21 40.15 -9.68 74.83 40.81 -11.52 76.02 40.48 -10.60 2 0 22.65 -999 ? O1 BME A 300 >LEU~A 133 84.15 38.63 -10.06 85.81 39.80 -10.78 84.98 39.21 -10.42 3 0 25.43 -999 ? O1 BME A 300 >ALA~A 134 84.07 34.12 -10.27 83.99 33.48 -8.89 84.03 33.80 -9.58 2 0 28.72 -999 ? O1 BME A 300 >LEU~A 135 79.71 33.17 -12.14 78.55 31.88 -10.85 79.13 32.53 -11.49 3 0 29.60 -999 ? O1 BME A 300 >GLU~A 136 81.55 37.42 -15.14 81.99 39.46 -15.20 81.77 38.44 -15.17 2 0 27.28 -999 ? O1 BME A 300 >TRP~A 137 87.32 35.74 -13.06 89.71 36.58 -16.08 88.51 36.16 -14.57 3 0 31.47 -999 ? O1 BME A 300 >LYS~A 138 84.10 30.12 -15.00 79.89 27.91 -14.68 82.00 29.01 -14.84 2 0 35.25 -999 ? O1 BME A 300 >ALA~A 139 82.30 31.12 -18.24 81.21 32.19 -18.26 81.75 31.65 -18.25 2 0 34.24 -999 ? O1 BME A 300 >ARG~A 140 87.94 35.47 -19.87 86.00 37.03 -18.04 86.97 36.25 -18.95 2 0 32.11 -999 ? O1 BME A 300 >TRP~A 141 88.95 30.55 -16.49 91.32 32.46 -18.99 90.13 31.50 -17.74 3 0 37.22 -999 ? O1 BME A 300 >MET.B 1 74.61 66.76 -6.78 70.81 64.88 -7.62 72.71 65.82 -7.20 2 0 13.70 -999 ? C1 BME B 301 >LYS.B 2 75.93 68.83 -9.78 80.88 67.42 -7.25 78.40 68.12 -8.51 2 0 15.81 -999 ? C1 BME A 300 >LYS^B 3 73.79 67.72 -12.74 69.00 65.74 -10.30 71.39 66.73 -11.52 2 0 16.28 -999 ? S2 BME B 301 >LEU^B 4 74.36 70.83 -16.40 75.83 71.99 -15.35 75.10 71.41 -15.88 3 0 24.17 -999 ? C1 BME A 300 >THR.B 5 70.08 69.00 -17.47 68.54 67.93 -16.36 69.31 68.47 -16.92 2 0 22.65 -999 ? S2 BME B 301 >PHE.B 6 71.58 70.21 -21.67 74.09 71.19 -20.92 72.84 70.70 -21.30 3 0 28.62 -999 ? S2 BME B 301 >GLU^B 7 64.21 70.19 -21.03 62.19 70.66 -20.57 63.20 70.43 -20.80 2 0 27.97 -999 ? S2 BME B 301 >ILE^B 8 67.67 67.92 -27.08 68.96 67.46 -27.62 68.32 67.69 -27.35 3 0 33.34 -999 ? C2 BME B 301 >ARG.B 9 61.30 71.84 -25.56 62.82 73.83 -23.80 62.06 72.83 -24.68 2 0 31.92 -999 ? S2 BME B 301 >SER~B 10 65.36 72.56 -31.08 66.40 74.55 -30.17 65.88 73.56 -30.62 2 0 37.79 -999 ? S2 BME B 301 >PRO~B 11 67.00 71.56 -34.95 67.81 72.01 -32.94 67.40 71.78 -33.94 3 0 40.62 -999 ? S2 BME B 301 >ALA~B 12 70.11 74.87 -31.57 69.51 76.26 -31.50 69.81 75.57 -31.53 2 0 39.66 -999 ? S2 BME B 301 >HIS~B 13 67.07 73.58 -27.21 65.85 74.91 -26.15 66.46 74.25 -26.68 3 0 34.41 -999 ? S2 BME B 301 >GLN~B 14 70.99 69.13 -31.36 71.01 67.24 -32.35 71.00 68.19 -31.85 2 0 37.86 -999 ? O1 BME A 300 >GLN~B 15 75.01 73.78 -32.52 75.23 72.44 -34.17 75.12 73.11 -33.34 2 0 41.09 -999 ? O1 BME A 300 >ASN~B 16 73.64 74.63 -26.43 74.05 74.83 -24.34 73.84 74.73 -25.38 2 0 33.06 -999 ? S2 BME B 301 >ALA~B 17 74.43 70.27 -25.62 73.35 69.24 -25.89 73.89 69.76 -25.76 2 0 32.23 -999 ? O1 BME A 300 >ILE~B 18 77.19 69.32 -29.49 77.36 68.57 -30.77 77.27 68.94 -30.13 3 0 36.20 -999 ? O1 BME A 300 >HIS~B 19 78.85 74.61 -27.69 79.29 75.84 -29.33 79.07 75.22 -28.51 3 0 37.21 -999 ? C1 BME A 300 >ALA~B 20 78.90 71.32 -22.98 77.56 71.08 -22.27 78.23 71.20 -22.62 2 0 29.68 -999 ? C1 BME A 300 >VAL~B 21 80.11 67.81 -23.79 78.93 66.06 -24.32 79.52 66.94 -24.05 3 0 30.04 -999 ? C1 BME A 300 >GLN~B 22 82.54 68.92 -28.64 81.85 70.16 -30.24 82.19 69.54 -29.44 2 0 37.20 -999 ? C1 BME A 300 >GLN~B 23 83.41 73.35 -23.86 85.18 73.53 -25.05 84.30 73.44 -24.46 2 0 34.60 -999 ? C1 BME A 300 >ILE.B 24 83.71 67.00 -20.57 82.65 66.35 -19.79 83.18 66.68 -20.18 3 0 27.13 -999 ? C1 BME A 300 >LEU.B 25 89.49 68.07 -20.00 89.45 69.73 -18.64 89.47 68.90 -19.32 3 0 29.57 -999 ? C1 BME A 300 >PRO.B 26 88.82 62.92 -21.23 88.26 64.09 -19.41 88.54 63.51 -20.32 3 0 28.49 -999 ? C1 BME A 300 >ASP.B 27 90.17 63.25 -14.89 91.44 62.76 -13.27 90.80 63.01 -14.08 2 0 24.30 -999 ? C1 BME A 300 >PRO.B 28 92.01 58.31 -16.46 90.33 59.11 -15.25 91.17 58.71 -15.85 3 0 25.69 -999 ? C1 BME A 300 >THR.B 29 89.91 59.73 -11.40 91.72 60.29 -10.32 90.82 60.01 -10.86 2 0 22.09 -999 ? C1 BME A 300 >PRO.B 31 84.07 59.66 -12.81 85.19 61.47 -13.46 84.63 60.56 -13.14 3 0 19.97 -999 ? C1 BME A 300 >ILE^B 32 82.33 64.69 -16.43 82.40 66.17 -16.47 82.37 65.43 -16.45 3 0 23.13 -999 ? C1 BME A 300 >VAL^B 33 79.00 61.23 -16.67 78.35 59.38 -15.72 78.67 60.30 -16.20 3 0 20.88 -999 ? O1 BME A 300 >VAL^B 34 76.70 62.19 -19.57 77.28 63.38 -21.29 76.99 62.79 -20.43 3 0 25.20 -999 ? O1 BME A 300 >THR^B 35 73.34 60.50 -20.06 72.90 60.27 -17.95 73.12 60.39 -19.00 2 0 22.22 -999 ? O1 BME A 300 >ILE^B 36 71.11 60.39 -24.32 71.37 60.93 -25.69 71.24 60.66 -25.00 3 0 29.39 -999 ? O1 BME A 300 >GLN^B 37 67.31 60.31 -19.68 67.74 59.93 -17.63 67.53 60.12 -18.66 2 0 22.79 -999 ? C1 BME B 301 >GLU^B 38 61.52 60.14 -24.13 60.63 59.15 -25.77 61.07 59.64 -24.95 2 0 31.80 -999 ? C2 BME B 301 >ARG.B 39 61.31 65.86 -19.69 59.13 67.99 -19.83 60.22 66.93 -19.76 2 0 27.37 -999 ? S2 BME B 301 >ASN~B 40 59.67 59.12 -17.42 60.89 58.88 -15.71 60.28 59.00 -16.56 2 0 22.06 -999 ? C2 BME B 301 >SER~B 42 59.65 59.95 -12.07 60.68 58.03 -11.04 60.17 58.99 -11.56 2 0 17.88 -999 ? C2 BME B 301 >LEU~B 43 63.43 61.24 -14.88 64.66 62.40 -16.26 64.05 61.82 -15.57 3 0 21.14 -999 ? C2 BME B 301 >ASP~B 44 59.88 65.23 -14.80 60.45 65.24 -16.84 60.17 65.23 -15.82 2 0 23.69 -999 ? S2 BME B 301 >GLN~B 45 58.11 63.39 -9.85 57.06 62.02 -8.57 57.58 62.70 -9.21 2 0 17.54 -999 ? C2 BME B 301 >ASN~B 46 64.66 62.99 -9.32 64.25 61.47 -7.89 64.45 62.22 -8.60 2 0 13.59 -999 ? C2 BME B 301 >ARG~B 47 65.24 66.71 -15.28 63.33 68.13 -17.26 64.28 67.42 -16.27 2 0 23.93 -999 ? S2 BME B 301 >LYS~B 48 62.47 69.43 -9.84 56.65 72.06 -9.69 59.56 70.74 -9.76 2 0 21.20 -999 ? S2 BME B 301 >LEU~B 49 63.16 66.74 -5.81 63.36 66.07 -3.76 63.26 66.41 -4.78 3 0 11.97 -999 ? S2 BME B 301 >TRP~B 50 67.49 65.30 -7.05 69.14 65.31 -3.49 68.31 65.31 -5.27 3 0 11.26 -999 ? S2 BME B 301 >ALA~B 51 66.36 72.04 -8.23 65.50 72.30 -9.45 65.93 72.17 -8.84 2 0 18.20 -999 ? S2 BME B 301 >CYH~B 52 64.37 73.52 -5.35 61.67 73.37 -6.12 63.02 73.44 -5.73 2 0 17.21 -999 ? S2 BME B 301 >LEU~B 53 67.02 70.54 -2.60 65.88 69.08 -1.46 66.45 69.81 -2.03 3 0 10.80 -999 ? S2 BME B 301 >GLY~B 54 69.56 73.71 -4.55 68.86 74.06 -4.25 69.21 73.88 -4.40 1 0 15.43 -999 ? S2 BME B 301 >ASP~B 55 66.42 77.35 -5.07 66.48 77.29 -7.17 66.45 77.32 -6.12 2 0 19.77 -999 ? S2 BME B 301 >VAL~B 56 66.84 76.74 -0.76 65.26 75.74 0.33 66.05 76.24 -0.22 3 0 15.27 -999 ? S2 BME B 301 >SER~B 57 70.33 75.49 -0.10 72.36 74.24 -0.48 71.35 74.86 -0.29 2 0 14.27 -999 ? S2 BME B 301 >ARG~B 58 73.30 78.23 -5.33 71.23 76.59 -6.88 72.27 77.41 -6.10 2 0 19.35 -999 ? S2 BME B 301 >GLN~B 59 68.63 81.45 -2.74 66.94 81.83 -3.95 67.78 81.64 -3.34 2 0 21.83 -999 ? S2 BME B 301 >VAL~B 60 68.29 80.07 3.08 66.20 79.59 3.53 67.24 79.83 3.31 3 0 17.79 -999 ? S2 BME B 301 >GLU.B 61 72.49 81.24 7.40 73.27 83.04 8.17 72.88 82.14 7.78 2 0 21.77 -999 ? S2 BME B 301 >TRP.B 62 68.29 74.36 9.74 64.89 76.31 9.74 66.59 75.34 9.74 3 0 13.85 -999 ? S2 BME B 301 >HIS.B 63 68.55 77.48 13.35 66.49 77.49 13.76 67.52 77.49 13.56 3 0 17.29 -999 ? S2 BME B 301 >GLY.B 64 73.90 80.17 11.45 73.59 79.58 11.03 73.74 79.88 11.24 1 0 19.94 -999 ? S2 BME B 301 >ARG.B 65 75.25 74.20 11.13 75.77 71.55 9.67 75.51 72.87 10.40 2 0 12.88 -999 ? S2 BME A 300 >TRP.B 66 76.06 79.86 5.18 73.01 81.54 3.33 74.54 80.70 4.25 3 0 19.80 -999 ? S2 BME B 301 >LEU.B 67 71.83 72.73 5.09 71.25 73.05 7.14 71.54 72.89 6.11 3 0 11.41 -999 ? S2 BME B 301 >ASP~B 68 74.86 70.68 0.81 74.63 68.81 1.72 74.74 69.75 1.26 2 0 10.36 -999 ? S2 BME B 301 >ALA~B 69 70.83 70.14 -0.86 70.81 69.91 -2.35 70.82 70.02 -1.60 2 0 11.48 -999 ? S2 BME B 301 >GLU~B 70 72.71 65.28 -0.66 74.40 64.00 -0.70 73.56 64.64 -0.68 2 0 7.75 -999 ? C1 BME A 300 >SER~B 71 71.04 68.14 4.29 73.26 68.66 5.07 72.15 68.40 4.68 2 0 8.60 -999 ? S2 BME B 301 >TRP~B 72 69.24 73.45 2.61 66.61 74.89 5.18 67.92 74.17 3.90 3 0 12.10 -999 ? S2 BME B 301 >LYS~B 73 66.37 67.01 1.95 66.56 61.98 -0.01 66.47 64.50 0.97 2 0 5.56 -999 ? C2 BME B 301 >CYH~B 74 66.79 65.33 5.35 68.26 63.59 7.03 67.52 64.46 6.19 2 0 -2.15 -999 ? S2 BME B 301s >VAL~B 75 65.26 68.36 7.16 66.01 70.30 7.85 65.64 69.33 7.51 3 0 7.69 -999 ? S2 BME B 301 >PHE~B 76 62.48 70.31 3.16 62.78 73.09 2.84 62.63 71.70 3.00 3 0 11.05 -999 ? S2 BME B 301 >THR~B 77 61.38 64.71 4.62 63.06 63.57 3.91 62.22 64.14 4.27 2 0 5.05 -999 ? S2 BME B 301 >ALA~B 78 61.66 64.81 8.40 62.93 65.17 9.16 62.29 64.99 8.78 2 0 6.66 -999 ? S2 BME B 301 >ALA~B 79 58.94 67.45 8.63 58.89 68.77 7.88 58.92 68.11 8.25 2 0 11.20 -999 ? S2 BME B 301 >LEU~B 80 56.76 64.71 5.48 56.13 66.38 4.27 56.44 65.55 4.88 3 0 11.70 -999 ? S2 BME B 301 >LYS~B 81 58.04 61.64 8.69 57.58 55.47 6.95 57.81 58.56 7.82 2 0 11.51 -999 ? C2 BME B 301 >GLN.B 82 58.38 59.39 12.95 57.69 58.81 14.85 58.04 59.10 13.90 2 0 14.05 -999 ? S2 BME B 301 >GLN.B 83 64.75 61.63 10.87 66.37 62.95 11.30 65.56 62.29 11.08 2 0 5.96 -999 ? S2 BME B 301 >ASP^B 84 64.49 54.82 11.77 62.58 54.12 11.40 63.54 54.47 11.59 2 0 10.28 -999 ? C2 BME B 301 >VAL^B 85 67.07 55.19 15.28 67.42 56.60 16.94 67.24 55.89 16.11 3 0 10.94 -999 ? O1 BME B 301 >VAL^B 86 69.24 52.05 15.38 69.41 51.59 13.25 69.32 51.82 14.32 3 0 11.52 -999 ? O1 BME B 301 >PRO^B 87 71.06 49.53 18.33 71.73 51.29 17.16 71.40 50.41 17.75 3 0 14.95 -999 ? S2 BME A 300 >ASN.B 88 76.46 53.84 16.90 77.36 53.44 18.78 76.91 53.64 17.84 2 0 14.13 -999 ? C2 BME A 300 >LEU.B 89 79.37 50.18 14.19 79.15 49.32 12.22 79.26 49.75 13.20 3 0 12.30 -999 ? C2 BME A 300 >ALA.B 90 80.35 50.63 18.53 80.97 51.96 18.93 80.66 51.29 18.73 2 0 15.84 -999 ? C2 BME A 300 >GLY.B 91 77.25 49.87 20.59 77.72 50.53 20.70 77.49 50.20 20.64 1 0 17.31 -999 ? C2 BME A 300 >ASN.B 92 79.23 53.21 23.13 80.31 54.07 21.53 79.77 53.64 22.33 2 0 17.15 -999 ? C2 BME A 300 >GLY.B 93 75.52 55.36 20.96 75.34 54.55 20.70 75.43 54.96 20.83 1 0 15.48 -999 ? C2 BME A 300 >PHE^B 94 71.58 57.30 18.86 71.41 60.08 19.10 71.49 58.69 18.98 3 0 12.77 -999 ? O1 BME B 301 >VAL^B 95 72.58 56.58 14.56 73.15 55.08 13.07 72.87 55.83 13.81 3 0 8.62 -999 ? S2 BME A 300 >VAL^B 96 69.54 58.23 13.01 69.37 60.39 13.45 69.45 59.31 13.23 3 0 6.91 -999 ? O1 BME B 301 >ILE^B 97 68.09 55.75 9.40 68.56 54.55 9.04 68.33 55.15 9.22 3 0 5.96 -999 ? O1 BME B 301 >GLY.B 98 65.71 59.42 7.74 66.01 58.68 7.45 65.86 59.05 7.59 1 0 -3.46 -999 ? C2 BME B 301s >GLN.B 99 60.99 58.35 6.64 61.25 56.53 7.71 61.12 57.44 7.17 2 0 8.04 -999 ? C2 BME B 301 >SER.B 100 64.33 57.82 1.68 64.28 55.45 1.01 64.31 56.63 1.35 2 0 7.38 -999 ? C2 BME B 301 >THR.B 101 62.74 59.71 -1.20 64.09 61.32 -1.60 63.41 60.51 -1.40 2 0 7.80 -999 ? C2 BME B 301 >SER.B 102 63.38 56.52 -3.17 65.79 56.15 -3.09 64.58 56.33 -3.13 2 0 9.52 -999 ? C2 BME B 301 >ARG.B 103 63.00 51.98 -1.39 64.93 51.92 1.00 63.97 51.95 -0.19 2 0 9.89 -999 ? C2 BME B 301 >MET.B 104 58.35 57.26 -1.73 59.27 61.13 -0.41 58.81 59.19 -1.07 2 0 10.25 -999 ? C2 BME B 301 >ARG~B 105 52.95 54.23 -2.38 52.26 51.27 -1.82 52.60 52.75 -2.10 2 0 19.36 -999 ? C2 BME B 301 >VAL~B 106 53.95 59.99 -6.05 53.16 60.05 -8.08 53.56 60.02 -7.06 3 0 18.80 -999 ? C2 BME B 301 >GLY~B 107 51.22 61.18 -3.70 52.03 61.10 -3.58 51.62 61.14 -3.64 1 0 18.85 -999 ? C2 BME B 301 >GLU~B 108 54.86 59.36 -0.28 55.08 57.73 1.04 54.97 58.54 0.38 2 0 13.67 -999 ? C2 BME B 301 >PHE~B 109 58.13 62.45 -4.76 60.66 63.28 -5.67 59.39 62.86 -5.22 3 0 13.55 -999 ? S2 BME B 301 >ALA~B 110 54.15 65.71 -4.34 52.84 65.57 -5.07 53.49 65.64 -4.71 2 0 18.51 -999 ? S2 BME B 301 >GLU~B 111 52.67 66.26 1.65 52.32 64.94 3.26 52.50 65.60 2.46 2 0 15.73 -999 ? S2 BME B 301 >LEU~B 112 58.43 65.96 -0.30 60.43 65.95 0.49 59.43 65.96 0.09 3 0 10.54 -999 ? S2 BME B 301 >LEU~B 113 57.26 68.67 -4.61 58.74 67.46 -5.66 58.00 68.06 -5.13 3 0 15.52 -999 ? S2 BME B 301 >LEU~B 115 56.84 70.68 2.42 56.94 70.79 4.57 56.89 70.73 3.50 3 0 13.88 -999 ? S2 BME B 301 >ILE~B 116 60.56 72.07 -1.16 61.76 71.34 -1.53 61.16 71.70 -1.34 3 0 13.41 -999 ? S2 BME B 301 >GLN~B 117 57.62 74.09 -4.73 56.29 73.96 -6.41 56.96 74.02 -5.57 2 0 20.24 -999 ? S2 BME B 301 >ALA~B 118 55.85 76.49 0.36 55.00 75.55 1.22 55.43 76.02 0.79 2 0 18.89 -999 ? S2 BME B 301 >PHE~B 119 60.93 76.25 3.98 63.24 76.98 5.43 62.08 76.62 4.70 3 0 15.49 -999 ? S2 BME B 301 >GLY~B 120 61.06 78.65 0.11 60.28 78.83 0.29 60.67 78.74 0.20 1 0 18.54 -999 ? S2 BME B 301 >THR~B 121 58.24 81.00 -0.76 56.42 80.96 -1.87 57.33 80.98 -1.31 2 0 23.09 -999 ? S2 BME B 301 >GLU~B 122 58.24 80.53 4.30 58.07 79.83 6.28 58.16 80.18 5.29 2 0 20.09 -999 ? S2 BME B 301 >ARG~B 123 62.37 80.29 5.08 62.68 80.61 8.15 62.53 80.45 6.62 2 0 19.27 -999 ? S2 BME B 301 >GLY.B 124 61.08 84.61 -0.72 61.54 84.01 -0.47 61.31 84.31 -0.59 1 0 24.19 -999 ? S2 BME B 301 >VAL.B 125 63.46 82.20 -2.45 64.18 80.21 -1.98 63.82 81.21 -2.22 3 0 20.89 -999 ? S2 BME B 301 >LYS.B 126 64.27 82.78 -6.16 67.59 84.99 -10.95 65.93 83.88 -8.55 2 0 28.14 -999 ? S2 BME B 301 >TRP.B 127 60.13 79.81 -6.22 61.23 77.20 -3.48 60.68 78.51 -4.85 3 0 20.56 -999 ? S2 BME B 301 >SER.B 128 65.44 78.54 -10.74 66.24 76.31 -10.20 65.84 77.43 -10.47 2 0 21.18 -999 ? S2 BME B 301 >ASP.B 129 64.27 77.57 -15.36 64.19 79.64 -15.85 64.23 78.61 -15.61 2 0 27.81 -999 ? S2 BME B 301 >GLU.B 130 65.89 71.50 -12.95 66.09 70.43 -14.77 65.99 70.96 -13.86 2 0 21.96 -999 ? S2 BME B 301 >ALA.B 131 62.65 74.33 -10.13 63.22 75.25 -9.05 62.94 74.79 -9.59 2 0 20.07 -999 ? S2 BME B 301 >LEU.B 133 60.20 71.60 -13.70 60.57 70.00 -15.16 60.38 70.80 -14.43 3 0 22.91 -999 ? S2 BME B 301