REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 31-AUG-07 2R4I COMPND UNCHARACTERIZED PROTEIN; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: CYTOPHAGA HUTCHINSONII ATCC 33406; SOURCE 3 ORGANISM_TAXID: 269798; SOURCE 4 STRAIN: NCIMB 9469; SOURCE 5 GENE: YP_678039.1, CHU_1428; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 90 8 HET MSE B 1 8 HET MSE B 90 8 HET MSE C 90 8 HET MSE D 90 13 HET CIT A 123 13 HET IPA A 124 4 HET IPA A 125 4 HET IPA A 126 4 HET IPA A 127 4 HET IPA B 123 4 HET IPA B 124 4 HET GOL B 125 6 HET GOL B 126 6 HET IPA C 123 4 HET IPA D 123 4 SITE 1 AC1 10 ARG A 4 LYS A 12 SER A 66 ASP A 67 SITE 1 AC2 5 ILE A 7 LEU A 8 CYS A 10 GLU A 11 SITE 1 AC3 6 ILE A 7 TRP A 111 IPA A 124 HOH A 170 SITE 1 AC4 2 PRO A 39 HOH A 186 SITE 1 AC5 3 ASP A 49 TYR A 53 HOH A 141 SITE 1 AC6 3 ASP C 49 TYR C 53 HOH C 214 SITE 1 AC7 4 HIS B 31 PHE B 107 LYS B 112 HOH B 141 SITE 1 AC8 6 GLN D 19 ASN D 21 ALA D 59 LEU D 60 SITE 1 AC9 3 MSE A 1 PHE B 98 TYR B 100 SITE 1 BC1 7 PHE B 36 ASP B 49 TYR B 53 TYR B 100 SITE 1 BC2 8 ARG A 71 ASP B 32 THR B 45 LYS B 46 >GLY.A 0 38.27 23.24 49.84 38.56 22.50 49.57 38.42 22.87 49.70 1 0 13.16 -999 ? O2 CIT A 123 >MET?A 1 41.55 24.10 48.21 42.70 26.70 45.05 42.13 25.40 46.63 2 0 -10.69 -999 ? O2 IPA A 125s >ASN~A 2 44.94 21.96 50.84 45.23 20.25 49.64 45.09 21.11 50.24 2 0 7.23 -999 ? O2 CIT A 123 >GLN~A 3 49.28 25.55 51.49 49.72 27.54 50.88 49.50 26.55 51.19 2 0 8.17 -999 ? O2 IPA A 125 >ARG~A 4 48.93 17.05 47.69 51.54 15.41 47.11 50.23 16.23 47.40 2 0 -3.94 -999 ? O7 CIT A 123s >ASP~A 5 44.68 22.05 45.58 43.66 20.45 46.59 44.17 21.25 46.09 2 0 7.62 -999 ? O4 CIT A 123 >VAL~A 6 47.80 25.13 44.57 47.88 27.10 45.60 47.84 26.12 45.08 3 0 5.79 -999 ? O2 IPA A 125 >ILE~A 7 52.01 22.71 44.96 53.12 22.36 45.84 52.57 22.54 45.40 3 0 3.71 -999 ? C1 IPA A 125s >LEU~A 8 49.35 19.61 42.01 50.69 18.03 42.67 50.02 18.82 42.34 3 0 -5.13 -999 ? O4 CIT A 123s >ASP~A 9 47.08 24.79 40.16 45.74 25.78 38.86 46.41 25.28 39.51 2 0 6.88 -999 ? O2 IPA A 124 >CYH~A 10 49.34 23.52 36.55 50.02 26.18 36.22 49.68 24.85 36.38 2 0 -4.87 -999 ? O2 IPA A 124s >GLU~A 11 52.03 18.72 37.78 52.74 17.36 36.30 52.38 18.04 37.04 2 0 -5.48 -999 ? C3 IPA A 124s >LYS~A 12 46.21 19.16 36.77 45.78 16.28 41.22 46.00 17.72 38.99 2 0 -2.68 -999 ? O4 CIT A 123s >LYS~A 13 45.52 21.66 33.97 45.26 27.68 35.70 45.39 24.67 34.83 2 0 8.91 -999 ? O2 IPA A 124 >LEU~A 14 49.67 19.73 32.17 51.23 19.30 30.70 50.45 19.51 31.44 3 0 5.61 -999 ? C3 IPA A 127 >LEU~A 15 46.69 15.61 33.67 48.51 14.63 34.50 47.60 15.12 34.09 3 0 8.56 -999 ? O3 CIT A 123 >THR~A 16 43.15 17.74 31.60 41.67 18.74 32.79 42.41 18.24 32.20 2 0 11.63 -999 ? O3 CIT A 123 >ALA~A 17 44.50 19.49 28.42 45.52 20.64 28.40 45.01 20.06 28.41 2 0 7.89 -999 ? C3 IPA A 127 >ILE~A 18 47.32 15.46 28.12 48.58 14.88 28.34 47.95 15.17 28.23 3 0 5.01 -999 ? C2 IPA A 127 >GLN~A 19 41.25 13.04 29.41 40.47 12.73 31.39 40.86 12.89 30.40 2 0 11.99 -999 ? O3 CIT A 123 >ASN~A 20 40.09 17.72 26.84 39.05 16.83 28.46 39.57 17.27 27.65 2 0 13.53 -999 ? C3 IPA A 127 >ASN.A 21 42.80 17.10 21.91 43.28 15.05 21.74 43.04 16.08 21.82 2 0 9.94 -999 ? O2 IPA A 127 >ASP~A 22 42.75 21.69 25.92 42.36 23.75 26.19 42.55 22.72 26.05 2 0 12.00 -999 ? C3 IPA A 127 >VAL~A 23 45.75 22.74 22.17 46.36 22.41 20.08 46.05 22.57 21.12 3 0 10.00 -999 ? C3 IPA A 127 >GLU~A 24 43.10 27.17 21.99 42.53 25.31 21.04 42.82 26.24 21.52 2 0 13.96 -999 ? C3 IPA A 127 >SER~A 25 45.96 25.30 26.99 43.95 25.15 28.28 44.95 25.22 27.64 2 0 11.69 -999 ? C3 IPA A 127 >LEU~A 26 49.06 22.11 24.89 48.64 20.06 25.48 48.85 21.08 25.19 3 0 5.45 -999 ? C3 IPA A 127 >GLU~A 27 50.13 28.73 22.65 52.16 29.01 22.06 51.14 28.87 22.36 2 0 12.60 -999 ? C3 IPA A 127 >VAL~A 28 50.30 28.33 27.39 48.74 29.64 28.23 49.52 28.98 27.81 3 0 12.10 -999 ? C3 IPA A 127 >LEU~A 29 50.67 24.33 30.02 48.94 24.24 31.44 49.80 24.29 30.73 3 0 8.50 -999 ? C3 IPA A 127 >LEU^A 30 54.27 23.39 26.39 53.53 21.31 26.77 53.90 22.35 26.58 3 0 5.25 -999 ? C3 IPA A 127 >HIS^A 31 59.58 27.91 27.88 60.93 29.48 27.51 60.26 28.70 27.70 3 0 13.70 -999 ? C1 IPA A 124 >ASP^A 32 58.70 28.62 22.78 56.82 29.47 22.14 57.76 29.05 22.46 2 0 13.72 -999 ? C3 IPA A 127 >ASP^A 33 63.11 27.09 24.57 62.97 28.80 23.34 63.04 27.95 23.95 2 0 15.94 -999 ? C3 IPA A 127 >LEU^A 34 60.05 22.32 26.56 58.42 21.13 25.63 59.24 21.72 26.09 3 0 8.12 -999 ? C3 IPA A 127 >LEU^A 35 64.43 19.18 25.30 65.81 19.96 23.91 65.12 19.57 24.61 3 0 11.99 -999 ? C1 IPA A 127 >PHE^A 36 58.68 16.85 26.18 56.62 18.47 27.25 57.65 17.66 26.71 3 0 4.15 -999 ? C1 IPA A 127 >ILE.A 37 63.88 12.11 26.70 64.96 12.34 25.81 64.42 12.23 26.26 3 0 9.69 -999 ? C3 IPA A 126 >ILE.A 38 59.22 10.01 23.80 58.75 10.62 22.58 58.99 10.31 23.19 3 0 4.07 -999 ? C3 IPA A 126 >PRO.A 39 58.52 6.02 26.36 60.39 6.68 25.35 59.45 6.35 25.85 3 0 -4.84 -999 ? C3 IPA A 126s >SER.A 40 62.29 5.50 21.99 61.65 7.43 20.70 61.97 6.46 21.35 2 0 7.45 -999 ? C3 IPA A 126 >GLY.A 41 65.06 7.88 23.14 64.45 8.12 22.61 64.76 8.00 22.87 1 0 9.74 -999 ? C3 IPA A 126 >GLU.A 42 62.93 9.32 18.63 61.04 8.90 17.69 61.99 9.11 18.16 2 0 8.90 -999 ? C3 IPA A 126 >THR^A 43 64.19 14.25 21.68 65.96 15.26 22.38 65.08 14.75 22.03 2 0 12.50 -999 ? C3 IPA A 126 >VAL^A 44 60.87 16.03 21.03 59.05 14.75 20.91 59.96 15.39 20.97 3 0 8.54 -999 ? C1 IPA A 127 >THR~A 45 60.10 19.73 20.87 60.97 20.32 18.95 60.53 20.02 19.91 2 0 11.76 -999 ? C1 IPA A 127 >LYS~A 46 56.98 21.68 21.93 54.18 27.15 23.66 55.58 24.42 22.80 2 0 10.45 -999 ? C3 IPA A 127 >GLU~A 47 56.54 24.18 17.38 55.79 25.44 15.93 56.16 24.81 16.66 2 0 13.90 -999 ? C3 IPA A 127 >THR~A 48 56.10 18.34 17.58 57.70 17.11 16.94 56.90 17.72 17.26 2 0 10.36 -999 ? O2 IPA A 127 >ASP~A 49 54.83 17.78 22.22 53.70 16.96 23.74 54.27 17.37 22.98 2 0 -2.96 -999 ? O2 IPA A 127s >ILE~A 50 51.51 21.35 20.43 51.05 22.60 21.08 51.28 21.98 20.76 3 0 7.65 -999 ? C3 IPA A 127 >ALA~A 51 51.08 18.91 16.55 52.21 18.91 15.53 51.65 18.91 16.04 2 0 10.80 -999 ? O2 IPA A 127 >ALA~A 52 50.24 15.28 17.58 51.07 14.40 18.46 50.65 14.84 18.02 2 0 7.31 -999 ? O2 IPA A 127 >TYR~A 53 48.04 16.64 22.08 49.32 15.17 24.06 48.68 15.90 23.07 3 0 -4.61 -999 ? O2 IPA A 127s >SER~A 54 46.17 19.10 16.93 47.38 21.17 17.20 46.78 20.13 17.07 2 0 11.44 -999 ? C3 IPA A 127 >SER~A 55 46.13 16.46 14.22 48.05 15.01 14.59 47.09 15.73 14.41 2 0 11.86 -999 ? O2 IPA A 127 >GLY.A 56 43.62 14.10 15.94 44.44 13.97 15.88 44.03 14.04 15.91 1 0 13.12 -999 ? O2 IPA A 127 >ILE^A 58 46.90 12.10 20.97 48.11 12.16 21.86 47.51 12.13 21.41 3 0 7.10 -999 ? O2 IPA A 127 >ALA^A 59 42.62 10.11 21.68 41.68 9.44 20.68 42.15 9.78 21.18 2 0 12.96 -999 ? O2 IPA A 126 >LEU^A 60 44.42 10.07 26.17 46.54 9.67 25.66 45.48 9.87 25.92 3 0 8.25 -999 ? O2 IPA A 126 >ARG^A 61 39.26 4.79 28.40 41.06 2.28 28.04 40.16 3.54 28.22 2 0 13.84 -999 ? O2 IPA A 126 >ALA^A 62 41.65 8.98 30.87 41.06 7.93 31.84 41.36 8.46 31.36 2 0 12.49 -999 ? O3 CIT A 123 >VAL^A 63 44.90 10.49 32.20 46.01 11.74 30.80 45.45 11.12 31.50 3 0 9.81 -999 ? C2 IPA A 127 >VAL^A 64 45.35 9.66 35.95 43.85 8.32 36.89 44.60 8.99 36.42 3 0 7.22 -999 ? O3 CIT A 123 >PRO^A 65 47.16 12.62 38.68 47.70 10.63 37.81 47.43 11.62 38.25 3 0 4.60 -999 ? O3 CIT A 123 >SER^A 66 49.59 8.88 41.29 49.77 6.56 40.53 49.68 7.72 40.91 2 0 -5.59 -999 ? O5 CIT A 123s >ASP^A 67 53.36 7.64 43.15 55.08 7.25 44.37 54.22 7.44 43.76 2 0 -6.47 -999 ? O6 CIT A 123s >TYR^A 68 52.27 14.30 41.89 50.91 15.11 39.56 51.59 14.71 40.72 3 0 -4.91 -999 ? O7 CIT A 123s >ILE^A 69 58.45 12.34 44.12 59.35 11.35 44.60 58.90 11.85 44.36 3 0 8.03 -999 ? O3 GOL B 126 >ILE^A 70 56.55 17.93 44.68 55.35 18.56 44.61 55.95 18.24 44.65 3 0 6.47 -999 ? C3 IPA A 124 >ARG^A 71 62.66 17.44 46.49 61.72 14.65 47.49 62.19 16.04 46.99 2 0 -3.88 -999 ? O3 GOL B 126s >ILE^A 72 59.60 23.95 45.65 58.39 24.62 45.88 58.99 24.28 45.76 3 0 5.05 -999 ? C1 IPA A 125 >ILE^A 73 64.90 23.96 42.99 65.93 23.05 42.79 65.42 23.50 42.89 3 0 7.36 -999 ? C3 IPA B 123 >HIS.A 74 66.11 29.23 44.06 67.78 29.34 45.32 66.94 29.29 44.69 3 0 6.30 -999 ? C3 IPA B 123 >ASP.A 75 61.82 30.63 39.63 63.38 30.16 38.25 62.60 30.39 38.94 2 0 11.14 -999 ? C2 IPA A 125 >THR^A 76 61.33 25.84 39.51 62.96 25.24 38.19 62.15 25.54 38.85 2 0 9.36 -999 ? C1 IPA A 124 >VAL^A 77 59.17 22.82 40.48 57.25 22.97 41.45 58.21 22.89 40.97 3 0 4.68 -999 ? C3 IPA A 124 >VAL^A 78 60.63 19.36 39.62 62.78 18.85 39.45 61.70 19.11 39.54 3 0 8.17 -999 ? C3 IPA A 124 >VAL^A 79 57.95 16.61 39.47 55.85 17.29 39.22 56.90 16.95 39.35 3 0 5.55 -999 ? C3 IPA A 124 >SER^A 80 58.16 12.83 39.19 59.13 10.67 39.66 58.65 11.75 39.43 2 0 10.00 -999 ? O6 CIT A 123 >VAL^A 81 54.83 10.97 38.84 53.13 12.26 38.09 53.98 11.61 38.46 3 0 7.09 -999 ? O6 CIT A 123 >ASN^A 82 52.55 6.66 38.48 53.99 5.47 39.47 53.27 6.06 38.97 2 0 8.60 -999 ? O5 CIT A 123 >ILE^A 83 50.94 9.72 33.78 50.15 10.92 34.15 50.54 10.32 33.97 3 0 9.03 -999 ? O2 IPA A 126 >GLU^A 84 47.07 4.84 35.46 45.31 3.89 36.24 46.19 4.37 35.85 2 0 11.05 -999 ? O3 CIT A 123 >ILE^A 85 48.99 6.78 28.96 49.01 8.20 28.41 49.00 7.49 28.68 3 0 5.37 -999 ? O2 IPA A 126 >LYS^A 86 44.68 4.78 28.22 43.40 5.55 33.50 44.04 5.17 30.86 2 0 11.79 -999 ? O3 CIT A 123 >GLY^A 87 43.49 5.33 24.68 44.22 4.93 24.66 43.86 5.13 24.67 1 0 10.39 -999 ? O2 IPA A 126 >GLU^A 88 42.56 4.72 20.11 43.25 2.71 20.27 42.91 3.71 20.19 2 0 12.64 -999 ? C1 IPA A 126 >TYR^A 89 50.01 7.98 21.68 51.88 10.03 22.04 50.94 9.01 21.86 3 0 4.80 -999 ? O2 IPA A 126 >MET?A 90 48.46 7.08 16.58 50.32 10.07 16.96 49.39 8.57 16.77 2 0 9.20 -999 ? C1 IPA A 126 >GLU.A 91 49.63 2.85 13.77 51.51 3.66 14.43 50.57 3.26 14.10 2 0 10.64 -999 ? C1 IPA A 126 >HIS^A 92 51.35 2.55 18.80 52.88 2.63 17.37 52.11 2.59 18.08 3 0 7.67 -999 ? C1 IPA A 126 >THR^A 93 46.26 1.39 21.77 44.41 0.33 21.53 45.34 0.86 21.65 2 0 12.24 -999 ? C1 IPA A 126 >LEU^A 94 48.34 3.59 25.42 50.17 4.35 24.57 49.25 3.97 24.99 3 0 5.84 -999 ? O2 IPA A 126 >ASP^A 95 45.62 -0.17 28.49 44.41 -0.45 30.21 45.02 -0.31 29.35 2 0 13.12 -999 ? O2 IPA A 126 >ASN^A 96 51.05 1.34 29.39 50.85 -0.34 28.14 50.95 0.50 28.76 2 0 8.72 -999 ? C1 IPA A 126 >THR^A 97 51.69 3.56 33.10 51.42 3.56 35.29 51.56 3.56 34.20 2 0 10.66 -999 ? O2 IPA A 126 >PHE^A 98 54.29 5.86 29.93 53.36 4.49 27.71 53.82 5.18 28.82 3 0 4.10 -999 ? O2 IPA A 126 >ARG^A 99 57.38 7.45 38.12 56.65 8.12 41.04 57.01 7.79 39.58 2 0 8.02 -999 ? O6 CIT A 123 >TYR^A 100 55.02 11.61 32.26 53.95 10.89 29.82 54.49 11.25 31.04 3 0 5.70 -999 ? C1 IPA A 127 >LEU^A 101 61.03 13.57 34.62 62.65 14.58 35.69 61.84 14.07 35.16 3 0 11.08 -999 ? O1 GOL B 125 >ARG^A 102 54.89 17.65 32.74 53.18 15.13 33.10 54.03 16.39 32.92 2 0 5.96 -999 ? C1 IPA A 127 >VAL^A 103 60.40 20.62 35.18 62.56 20.72 35.35 61.48 20.67 35.27 3 0 8.71 -999 ? C3 IPA A 124 >TRP^A 104 55.95 21.28 36.38 52.99 22.45 34.07 54.47 21.87 35.22 3 0 3.66 -999 ? C2 IPA A 124 >LYS^A 105 59.55 27.28 35.65 64.36 29.82 35.49 61.95 28.55 35.57 2 0 12.57 -999 ? C1 IPA A 124 >LEU^A 106 57.49 30.81 38.23 55.75 31.90 38.97 56.62 31.36 38.60 3 0 7.06 -999 ? C2 IPA A 125 >PHE^A 107 59.88 32.08 31.64 61.38 33.27 29.64 60.63 32.67 30.64 3 0 13.76 -999 ? C1 IPA A 124 >ASP.A 108 56.19 34.83 30.30 54.85 36.17 29.24 55.52 35.50 29.77 2 0 15.50 -999 ? C1 IPA A 124 >GLY.A 109 54.30 35.23 34.90 54.41 34.62 34.51 54.36 34.92 34.71 1 0 11.61 -999 ? C3 IPA A 125 >ASN^A 110 52.26 31.52 33.16 50.71 32.98 32.97 51.49 32.25 33.07 2 0 11.09 -999 ? C1 IPA A 124 >TRP^A 111 52.98 28.30 38.63 56.60 27.72 39.96 54.79 28.01 39.30 3 0 -3.59 -999 ? C3 IPA A 125s >LYS^A 112 55.50 26.52 32.13 53.60 30.70 29.11 54.55 28.61 30.62 2 0 11.75 -999 ? C1 IPA A 124 >VAL^A 113 57.08 23.15 31.38 56.22 21.11 31.11 56.65 22.13 31.25 3 0 7.85 -999 ? C3 IPA A 127 >ILE^A 114 61.64 24.59 30.98 62.17 25.34 31.96 61.90 24.97 31.47 3 0 11.02 -999 ? C1 IPA A 124 >ALA^A 115 61.85 19.93 30.26 63.22 19.98 30.96 62.54 19.95 30.61 2 0 10.78 -999 ? C1 IPA A 127 >GLY^A 116 60.63 16.43 30.73 61.12 16.39 30.11 60.87 16.41 30.42 1 0 7.42 -999 ? C1 IPA A 127 >SER^A 117 60.79 12.76 30.01 62.30 11.94 31.68 61.54 12.35 30.85 2 0 9.92 -999 ? C1 IPA A 127 >CYH^A 118 58.50 9.73 29.75 56.33 8.54 28.54 57.42 9.14 29.14 2 0 3.78 -999 ? C2 IPA A 126 >THR^A 119 59.78 6.36 31.02 61.42 6.08 32.48 60.60 6.22 31.75 2 0 9.95 -999 ? C2 IPA A 126 >ALA^A 120 57.94 3.18 30.08 58.00 2.55 28.68 57.97 2.86 29.38 2 0 6.80 -999 ? C1 IPA A 126 >ILE.A 121 56.38 0.33 33.64 57.01 0.83 34.81 56.70 0.58 34.23 3 0 11.56 -999 ? C2 IPA A 126 >GLY.A 122 58.91 -2.79 30.74 58.95 -2.01 30.44 58.93 -2.40 30.59 1 0 12.08 -999 ? C1 IPA A 126 >MET?B 1 83.37 31.50 27.32 84.04 27.46 28.82 83.70 29.48 28.07 2 0 19.72 -999 ? O1 GOL B 125 >ASN~B 2 79.26 31.67 24.60 79.51 29.88 23.47 79.39 30.77 24.03 2 0 22.01 -999 ? O1 GOL B 125 >GLN~B 3 74.56 29.97 29.18 72.83 31.10 29.77 73.70 30.54 29.48 2 0 16.73 -999 ? C3 IPA B 123 >ARG~B 4 76.61 25.55 22.01 75.20 22.93 21.12 75.90 24.24 21.57 2 0 17.76 -999 ? O1 GOL B 125 >ASP~B 5 81.48 27.20 25.35 81.42 27.04 23.23 81.45 27.12 24.29 2 0 20.73 -999 ? O1 GOL B 125 >VAL~B 6 80.10 26.82 29.82 79.97 28.52 31.24 80.04 27.67 30.53 3 0 17.16 -999 ? C3 IPA B 123 >ILE~B 7 76.00 24.11 29.60 75.17 23.70 30.85 75.59 23.90 30.23 3 0 12.71 -999 ? O1 GOL B 125 >LEU~B 8 79.87 22.00 26.36 78.65 21.43 24.59 79.26 21.71 25.48 3 0 14.91 -999 ? O1 GOL B 125 >ASP~B 9 83.11 23.60 30.55 84.84 23.35 31.74 83.98 23.47 31.14 2 0 16.51 -999 ? O1 GOL B 125 >CYH~B 10 80.11 21.50 33.20 79.06 23.92 34.14 79.58 22.71 33.67 2 0 12.96 -999 ? O1 GOL B 125 >GLU~B 11 76.94 18.66 29.87 75.65 17.04 30.40 76.29 17.85 30.14 2 0 7.23 -999 ? O1 GOL B 125 >LEU~B 14 78.79 16.15 35.20 77.03 15.32 36.23 77.91 15.74 35.71 3 0 5.97 -999 ? O1 GOL B 125 >LEU~B 15 80.88 12.87 31.75 78.96 12.71 30.73 79.92 12.79 31.24 3 0 7.87 -999 ? O2 GOL B 125 >THR~B 16 84.69 12.86 34.46 86.49 14.01 34.05 85.59 13.43 34.26 2 0 12.94 -999 ? O3 GOL B 125 >ALA~B 17 83.46 12.82 38.12 82.61 13.91 38.84 83.03 13.37 38.48 2 0 8.31 -999 ? O3 GOL B 125 >ILE~B 18 79.93 9.97 36.30 78.56 9.87 35.86 79.25 9.92 36.08 3 0 5.18 -999 ? O3 GOL B 125 >GLN~B 19 85.29 7.31 33.60 85.84 7.53 31.56 85.57 7.42 32.58 2 0 12.84 -999 ? O2 GOL B 125 >ASN~B 20 87.23 9.57 38.30 88.42 9.41 36.52 87.82 9.49 37.41 2 0 13.73 -999 ? O3 GOL B 125 >ASN.B 21 84.03 6.75 42.14 83.27 5.03 41.14 83.65 5.89 41.64 2 0 10.32 -999 ? O3 GOL B 125 >ASP~B 22 85.43 12.63 41.48 86.12 14.39 42.38 85.78 13.51 41.93 2 0 12.28 -999 ? O3 GOL B 125 >VAL~B 23 82.01 12.03 45.04 82.15 10.32 46.43 82.08 11.17 45.73 3 0 9.91 -999 ? O3 GOL B 125 >GLU~B 24 85.41 14.69 47.82 85.73 12.57 47.39 85.57 13.63 47.60 2 0 13.87 -999 ? O3 GOL B 125 >SER~B 25 82.82 16.79 42.76 84.88 16.90 41.48 83.85 16.85 42.12 2 0 12.00 -999 ? O3 GOL B 125 >LEU~B 26 79.02 13.70 42.60 79.14 12.33 40.92 79.08 13.02 41.76 3 0 5.55 -999 ? O3 GOL B 125 >GLU~B 27 79.12 17.87 48.33 77.12 18.26 49.01 78.12 18.06 48.67 2 0 7.75 -999 ? O2 IPA B 123 >VAL~B 28 79.08 20.19 44.30 80.81 21.55 44.43 79.94 20.87 44.37 3 0 8.17 -999 ? C1 IPA B 123 >LEU~B 29 78.42 18.70 39.72 80.26 19.24 38.61 79.34 18.97 39.17 3 0 9.37 -999 ? O3 GOL B 125 >LEU^B 30 74.31 16.40 42.26 74.66 14.76 40.81 74.48 15.58 41.53 3 0 5.58 -999 ? O3 GOL B 125 >HIS^B 31 70.07 21.90 43.81 69.06 23.18 45.13 69.56 22.54 44.47 3 0 -4.01 -999 ? C3 IPA B 123s >ASP^B 32 70.62 19.48 48.31 72.55 19.65 49.19 71.59 19.56 48.75 2 0 -4.98 -999 ? O2 IPA B 123s >ASP^B 33 66.13 19.94 46.22 66.46 20.57 48.21 66.30 20.25 47.21 2 0 5.90 -999 ? O3 GOL B 126 >LEU^B 34 68.60 16.76 41.73 69.90 15.01 41.73 69.25 15.88 41.73 3 0 7.10 -999 ? O3 GOL B 126 >LEU^B 35 63.66 14.26 41.09 62.40 14.42 42.85 63.03 14.34 41.97 3 0 6.31 -999 ? O3 GOL B 126 >PHE^B 36 68.55 10.96 37.47 69.73 10.41 35.04 69.14 10.69 36.25 3 0 -4.22 -999 ? C1 GOL B 125s >ILE.B 37 63.08 9.19 36.13 61.57 9.15 36.23 62.33 9.17 36.18 3 0 10.40 -999 ? C3 IPA B 124 >ILE.B 38 67.11 5.01 37.01 67.56 4.76 38.35 67.33 4.89 37.68 3 0 4.77 -999 ? C3 IPA B 124 >PRO.B 39 67.57 3.09 32.66 65.66 3.42 33.84 66.61 3.26 33.25 3 0 5.22 -999 ? C3 IPA B 124 >SER.B 40 63.24 0.94 35.92 64.11 1.46 38.12 63.67 1.20 37.02 2 0 -8.24 -999 ? C3 IPA B 124s >GLY.B 41 60.99 3.97 36.47 61.59 3.81 36.97 61.29 3.89 36.72 1 0 10.45 -999 ? C3 IPA B 124 >GLU.B 42 62.62 2.30 40.93 63.82 1.02 42.03 63.22 1.66 41.48 2 0 10.61 -999 ? C3 IPA B 124 >THR^B 43 62.96 8.11 41.27 61.53 9.70 41.35 62.24 8.91 41.31 2 0 9.09 -999 ? O3 GOL B 126 >VAL^B 44 66.45 8.68 42.70 68.15 7.40 42.09 67.30 8.04 42.40 3 0 8.33 -999 ? C3 GOL B 125 >THR^B 45 67.57 11.47 45.07 66.63 10.99 46.97 67.10 11.23 46.02 2 0 -3.60 -999 ? C1 GOL B 126s >LYS~B 46 71.02 13.04 45.42 74.81 17.94 46.70 72.92 15.49 46.06 2 0 -6.83 -999 ? O2 IPA B 123s >GLU~B 47 70.88 12.17 50.92 69.72 11.87 52.70 70.30 12.02 51.81 2 0 -3.74 -999 ? C1 GOL B 126s >THR~B 48 70.82 7.77 47.06 69.01 6.68 46.76 69.92 7.22 46.91 2 0 7.05 -999 ? C1 GOL B 126 >ASP~B 49 72.59 9.71 43.04 73.42 9.46 41.15 73.01 9.58 42.10 2 0 -3.01 -999 ? O3 GOL B 125s >ILE~B 50 76.16 11.01 46.74 76.95 12.21 46.98 76.56 11.61 46.86 3 0 8.06 -999 ? O1 GOL B 126 >ALA~B 51 75.61 6.65 48.28 74.34 6.28 49.06 74.98 6.46 48.67 2 0 9.07 -999 ? O1 GOL B 126 >ALA~B 52 75.86 4.37 45.18 74.91 4.39 43.97 75.38 4.38 44.57 2 0 8.10 -999 ? O3 GOL B 125 >TYR~B 53 78.67 7.58 42.08 77.41 7.86 39.62 78.04 7.72 40.85 3 0 -4.73 -999 ? O3 GOL B 125s >SER~B 54 80.51 6.01 47.61 79.82 8.19 48.50 80.16 7.10 48.05 2 0 11.08 -999 ? O3 GOL B 125 >SER~B 55 79.69 2.26 47.92 78.33 1.30 46.09 79.01 1.78 47.01 2 0 12.32 -999 ? O3 GOL B 125 >GLY.B 56 82.45 1.29 45.42 81.66 1.13 45.30 82.05 1.21 45.36 1 0 13.70 -999 ? O3 GOL B 125 >ILE^B 58 79.19 2.84 40.45 78.04 3.68 40.03 78.62 3.26 40.24 3 0 7.68 -999 ? O2 IPA B 124 >ALA^B 59 83.22 1.17 38.39 84.02 -0.06 38.80 83.62 0.55 38.59 2 0 11.95 -999 ? O2 IPA B 124 >LEU^B 60 81.90 3.99 34.78 79.69 3.84 35.12 80.79 3.92 34.95 3 0 7.15 -999 ? O2 IPA B 124 >ARG^B 61 86.70 -1.29 31.76 85.31 -1.65 28.97 86.00 -1.47 30.37 2 0 14.03 -999 ? O2 IPA B 124 >ALA^B 62 84.07 4.68 29.67 84.25 4.06 28.31 84.16 4.37 28.99 2 0 12.21 -999 ? O2 IPA B 124 >VAL^B 63 81.33 7.36 29.72 80.43 7.93 31.66 80.88 7.65 30.69 3 0 8.85 -999 ? O2 GOL B 125 >VAL^B 64 81.15 8.81 26.17 82.53 7.89 24.73 81.84 8.35 25.45 3 0 12.90 -999 ? O2 IPA B 124 >PRO^B 65 80.36 13.13 26.04 79.31 11.26 25.37 79.84 12.20 25.71 3 0 11.68 -999 ? O2 GOL B 125 >SER^B 66 77.57 12.64 21.62 77.03 10.37 20.86 77.30 11.51 21.24 2 0 15.02 -999 ? O2 GOL B 125 >ASP^B 67 73.99 13.21 19.30 72.25 13.73 18.22 73.12 13.47 18.76 2 0 17.22 -999 ? O1 GOL B 125 >TYR^B 68 75.88 17.60 24.14 77.15 16.61 26.43 76.51 17.10 25.28 3 0 11.65 -999 ? O1 GOL B 125 >ILE^B 69 69.56 18.27 21.40 68.61 17.82 20.47 69.09 18.04 20.94 3 0 15.89 -999 ? O1 GOL B 125 >ILE^B 70 72.10 22.60 24.41 73.33 22.81 25.13 72.71 22.71 24.77 3 0 14.65 -999 ? O1 GOL B 125 >ARG^B 71 66.01 24.51 22.58 66.40 22.42 20.29 66.21 23.47 21.44 2 0 15.69 -999 ? C1 IPA A 127 >ILE^B 72 70.26 28.81 26.57 71.62 29.32 26.67 70.94 29.07 26.62 3 0 18.73 -999 ? O1 GOL B 125 >ILE^B 73 65.04 28.37 29.47 63.82 27.74 29.22 64.43 28.05 29.34 3 0 14.85 -999 ? C1 IPA A 124 >HIS.B 74 65.69 33.93 31.06 64.65 35.19 29.76 65.17 34.56 30.41 3 0 17.69 -999 ? C1 IPA A 124 >ASP.B 75 69.21 31.33 35.63 67.52 30.43 36.67 68.36 30.88 36.15 2 0 11.04 -999 ? C3 IPA B 123 >THR^B 76 68.56 27.25 33.17 66.90 26.32 34.25 67.73 26.79 33.71 2 0 12.39 -999 ? C3 IPA B 123 >VAL^B 77 69.91 24.98 30.45 71.82 25.45 29.53 70.87 25.21 29.99 3 0 13.84 -999 ? O1 GOL B 125 >VAL^B 78 68.14 21.83 29.25 65.93 21.64 29.16 67.04 21.74 29.21 3 0 12.44 -999 ? O1 GOL B 125 >VAL^B 79 70.36 19.11 27.85 72.47 19.14 28.45 71.42 19.12 28.15 3 0 9.83 -999 ? O1 GOL B 125 >SER^B 80 69.55 16.00 25.82 68.28 14.72 24.22 68.92 15.36 25.02 2 0 12.24 -999 ? O1 GOL B 125 >VAL^B 81 72.59 13.71 25.04 74.40 13.84 26.44 73.50 13.78 25.74 3 0 9.75 -999 ? O1 GOL B 125 >ASN^B 82 73.78 9.90 22.30 74.01 7.84 21.93 73.89 8.87 22.11 2 0 12.96 -999 ? C2 IPA B 124 >ILE^B 83 75.54 8.87 27.87 76.66 9.86 28.42 76.10 9.37 28.14 3 0 7.76 -999 ? O2 GOL B 125 >GLU^B 84 78.69 3.46 24.32 80.00 3.11 22.67 79.35 3.29 23.49 2 0 13.36 -999 ? O2 IPA B 124 >ILE^B 85 77.70 3.74 30.36 77.26 4.41 31.61 77.48 4.08 30.98 3 0 5.13 -999 ? O2 IPA B 124 >LYS^B 86 80.98 0.58 29.76 83.59 -0.01 24.04 82.28 0.29 26.90 2 0 14.90 -999 ? O2 IPA B 124 >GLY^B 87 81.74 -0.69 33.24 81.02 -1.04 32.99 81.38 -0.87 33.11 1 0 9.39 -999 ? O2 IPA B 124 >GLU^B 88 82.05 -4.04 36.74 81.02 -5.65 35.79 81.54 -4.85 36.26 2 0 12.13 -999 ? C1 IPA B 124 >TYR^B 89 75.28 0.98 37.35 73.60 2.88 38.47 74.44 1.93 37.91 3 0 4.13 -999 ? O2 IPA B 124 >MET?B 90 75.80 -2.30 41.03 75.08 0.42 42.88 75.44 -0.94 41.96 2 0 9.25 -999 ? C3 IPA B 124 >GLU.B 91 74.38 -6.74 42.34 76.37 -7.27 42.93 75.38 -7.00 42.63 2 0 13.96 -999 ? C1 IPA B 124 >HIS^B 92 72.47 -4.38 36.33 70.59 -4.43 37.26 71.53 -4.40 36.79 3 0 7.37 -999 ? C1 IPA B 124 >THR^B 93 77.77 -5.10 33.73 79.25 -6.54 33.29 78.51 -5.82 33.51 2 0 11.36 -999 ? C1 IPA B 124 >LEU^B 94 77.05 -0.74 31.83 75.38 0.03 32.97 76.22 -0.35 32.40 3 0 5.07 -999 ? C1 IPA B 124 >ASP^B 95 78.74 -3.17 27.06 79.74 -2.77 25.24 79.24 -2.97 26.15 2 0 12.46 -999 ? C1 IPA B 124 >ASN^B 96 74.12 -0.10 27.82 73.68 -2.18 28.06 73.90 -1.14 27.94 2 0 7.33 -999 ? C1 IPA B 124 >THR^B 97 73.72 3.32 25.08 74.15 3.82 23.05 73.94 3.57 24.07 2 0 10.94 -999 ? C1 IPA B 124 >PHE^B 98 72.01 4.61 29.01 72.57 2.17 30.29 72.29 3.39 29.65 3 0 -4.19 -999 ? C1 IPA B 124s >ARG^B 99 69.46 10.86 23.53 70.63 12.99 21.66 70.05 11.93 22.60 2 0 13.91 -999 ? O1 GOL B 125 >TYR^B 100 71.91 10.42 30.63 72.81 8.29 32.15 72.36 9.35 31.39 3 0 4.50 -999 ? O2 GOL B 125s >LEU^B 101 66.55 14.44 30.22 65.24 16.15 30.07 65.90 15.29 30.14 3 0 9.10 -999 ? O1 GOL B 125 >ARG^B 102 73.26 15.82 33.65 74.45 13.59 31.84 73.85 14.70 32.74 2 0 -4.03 -999 ? O1 GOL B 125s >VAL^B 103 68.55 20.29 33.60 66.46 20.88 33.63 67.51 20.59 33.61 3 0 9.74 -999 ? O1 GOL B 125 >TRP^B 104 73.31 20.84 32.68 76.19 20.16 35.30 74.75 20.50 33.99 3 0 8.23 -999 ? O1 GOL B 125 >LYS^B 105 70.54 25.84 36.82 66.38 29.08 39.00 68.46 27.46 37.91 2 0 9.28 -999 ? C3 IPA B 123 >LEU^B 106 72.90 30.00 37.51 74.57 30.73 36.43 73.73 30.37 36.97 3 0 9.97 -999 ? C3 IPA B 123 >PHE^B 107 71.71 26.95 42.43 69.51 25.50 41.56 70.61 26.23 42.00 3 0 -3.84 -999 ? C3 IPA B 123s >ASP.B 108 74.89 32.52 44.19 73.12 33.46 45.02 74.00 32.99 44.61 2 0 7.63 -999 ? C1 IPA B 123 >GLY.B 109 77.25 31.71 39.85 76.92 31.13 40.16 77.08 31.42 40.00 1 0 9.41 -999 ? C1 IPA B 123 >ASN^B 110 77.85 27.35 41.57 79.34 28.43 42.62 78.60 27.89 42.10 2 0 7.04 -999 ? C1 IPA B 123 >TRP^B 111 77.16 27.37 35.07 73.59 28.08 33.63 75.38 27.73 34.35 3 0 11.89 -999 ? C3 IPA B 123 >LYS^B 112 74.13 22.54 39.35 76.98 23.75 43.83 75.55 23.15 41.59 2 0 -4.69 -999 ? C1 IPA B 123s >VAL^B 113 72.04 19.63 38.07 72.60 17.78 37.04 72.32 18.71 37.55 3 0 6.47 -999 ? O1 GOL B 125 >ILE^B 114 67.65 21.24 39.33 67.34 22.59 38.96 67.50 21.91 39.15 3 0 8.61 -999 ? C3 IPA B 123 >ALA^B 115 66.69 17.13 37.35 65.41 17.80 36.84 66.05 17.46 37.10 2 0 9.16 -999 ? O1 GOL B 125 >GLY^B 116 67.31 14.40 34.87 66.81 14.09 35.40 67.06 14.24 35.14 1 0 5.82 -999 ? O1 GOL B 125 >SER^B 117 66.62 10.97 33.50 65.00 11.50 31.73 65.81 11.23 32.62 2 0 8.72 -999 ? O1 GOL B 125 >CYH^B 118 68.26 8.03 31.80 69.99 5.91 31.97 69.13 6.97 31.88 2 0 3.82 -999 ? C2 IPA B 124 >THR^B 119 66.52 6.20 28.93 64.82 7.00 27.81 65.67 6.60 28.37 2 0 10.03 -999 ? C3 IPA A 126 >ALA^B 120 67.90 2.92 27.65 67.67 1.54 28.30 67.78 2.23 27.97 2 0 6.98 -999 ? C1 IPA B 124 >ILE^B 121 69.16 3.91 23.06 69.27 5.01 22.15 69.21 4.46 22.60 3 0 11.64 -999 ? C1 IPA B 124 >ASN~C 2 47.07 17.34 8.71 48.55 17.77 10.21 47.81 17.56 9.46 2 0 16.11 -999 ? O2 IPA A 127 >GLN~C 3 46.86 22.83 4.91 47.17 22.64 2.80 47.02 22.73 3.86 2 0 20.80 -999 ? O2 IPA C 123 >ARG~C 4 52.56 20.85 12.19 55.31 20.54 13.68 53.94 20.70 12.93 2 0 13.45 -999 ? O2 IPA A 127 >ASP~C 5 51.06 16.00 7.80 51.14 15.37 9.84 51.10 15.69 8.82 2 0 15.83 -999 ? O2 IPA A 127 >VAL~C 6 51.66 18.18 3.81 50.07 18.80 2.38 50.86 18.49 3.09 3 0 18.57 -999 ? O2 IPA C 123 >ILE~C 7 54.21 22.16 4.99 54.58 23.19 3.97 54.39 22.68 4.48 3 0 14.42 -999 ? O2 IPA C 123 >LEU~C 8 56.34 17.53 7.44 56.82 18.35 9.44 56.58 17.94 8.44 3 0 16.36 -999 ? O2 IPA C 123 >ASP~C 9 55.12 15.29 2.56 55.57 14.13 0.83 55.34 14.71 1.69 2 0 16.73 -999 ? C3 IPA C 123 >CYH~C 10 57.14 18.99 0.75 54.74 20.22 -0.04 55.94 19.61 0.35 2 0 13.93 -999 ? O2 IPA C 123 >GLU~C 11 59.74 21.44 4.74 61.37 22.75 4.54 60.55 22.10 4.64 2 0 8.69 -999 ? O2 IPA C 123 >LYS~C 13 61.06 16.16 -1.13 56.93 13.00 -1.60 59.00 14.58 -1.37 2 0 16.18 -999 ? C3 IPA C 123 >LEU~C 14 62.58 20.75 -0.60 63.37 22.70 -1.14 62.97 21.72 -0.87 3 0 6.13 -999 ? C3 IPA C 123 >LEU~C 15 65.87 18.02 2.49 65.81 19.72 3.90 65.84 18.87 3.20 3 0 8.35 -999 ? O2 IPA C 123 >THR~C 16 66.12 14.90 -0.99 64.92 13.04 -1.04 65.52 13.97 -1.01 2 0 12.41 -999 ? C3 IPA C 123 >ALA~C 17 66.26 16.91 -4.27 65.13 17.77 -4.78 65.70 17.34 -4.52 2 0 7.87 -999 ? C3 IPA C 123 >ILE~C 18 68.83 20.09 -1.62 68.80 21.32 -0.91 68.81 20.71 -1.26 3 0 4.73 -999 ? C3 IPA C 123 >GLN~C 19 71.69 14.40 0.08 71.17 13.32 1.84 71.43 13.86 0.96 2 0 13.07 -999 ? C3 IPA C 123 >ASN~C 20 69.50 13.60 -5.29 69.24 11.99 -3.89 69.37 12.80 -4.59 2 0 13.10 -999 ? C3 IPA C 123 >ASN.C 21 72.74 17.61 -7.71 74.25 18.24 -6.37 73.49 17.92 -7.04 2 0 9.97 -999 ? C3 IPA C 123 >ASP~C 22 66.95 15.88 -7.97 65.25 15.31 -9.13 66.10 15.60 -8.55 2 0 11.72 -999 ? C3 IPA C 123 >VAL~C 23 67.45 19.93 -10.76 68.85 21.23 -11.86 68.15 20.58 -11.31 3 0 9.43 -999 ? C3 IPA C 123 >SER~C 25 62.51 18.42 -9.00 62.66 16.12 -8.31 62.58 17.27 -8.65 2 0 11.51 -999 ? C3 IPA C 123 >LEU~C 26 65.38 22.20 -7.80 66.63 21.81 -6.02 66.00 22.01 -6.91 3 0 5.22 -999 ? C3 IPA C 123 >GLU~C 27 62.20 23.73 -13.61 63.01 25.67 -13.65 62.61 24.70 -13.63 2 0 11.68 -999 ? C3 IPA C 123 >VAL~C 28 58.93 22.26 -9.86 57.78 20.48 -10.39 58.36 21.37 -10.12 3 0 12.32 -999 ? C3 IPA C 123 >LEU~C 29 60.23 22.07 -5.18 59.71 20.08 -4.43 59.97 21.08 -4.80 3 0 8.87 -999 ? C3 IPA C 123 >LEU^C 30 62.40 26.62 -6.72 64.01 26.16 -5.28 63.20 26.39 -6.00 3 0 5.63 -999 ? C3 IPA C 123 >HIS^C 31 56.76 31.01 -7.50 55.54 32.31 -8.62 56.15 31.66 -8.06 3 0 14.30 -999 ? C3 IPA C 123 >ASP^C 32 59.35 31.58 -11.90 59.29 29.92 -13.23 59.32 30.75 -12.56 2 0 14.16 -999 ? C3 IPA C 123 >ASP^C 33 58.68 35.48 -8.82 58.07 35.64 -10.84 58.37 35.56 -9.83 2 0 16.31 -999 ? C2 IPA C 123 >LEU^C 34 61.85 32.10 -5.00 63.59 30.88 -5.27 62.72 31.49 -5.14 3 0 8.12 -999 ? C2 IPA C 123 >LEU^C 35 64.07 36.88 -3.16 63.89 38.57 -4.53 63.98 37.73 -3.84 3 0 12.37 -999 ? C2 IPA C 123 >PHE^C 36 66.37 31.20 -1.89 64.74 28.97 -2.46 65.55 30.09 -2.17 3 0 4.64 -999 ? C2 IPA C 123 >ILE^C 37 68.84 36.41 2.15 68.88 37.90 2.45 68.86 37.16 2.30 3 0 11.57 -999 ? C1 IPA C 123 >ILE.C 38 73.23 32.82 0.62 73.51 32.70 -0.77 73.37 32.76 -0.07 3 0 7.66 -999 ? C1 IPA C 123 >PRO.C 39 74.91 31.70 5.07 74.70 33.73 4.14 74.81 32.72 4.61 3 0 10.45 -999 ? C1 IPA C 123 >SER.C 40 77.26 36.46 2.56 76.78 36.00 0.24 77.02 36.23 1.40 2 0 12.23 -999 ? C1 IPA C 123 >GLY.C 41 74.24 38.80 2.40 74.40 38.29 1.78 74.32 38.54 2.09 1 0 13.95 -999 ? C1 IPA C 123 >GLU.C 42 75.88 38.00 -2.47 76.87 37.32 -4.20 76.38 37.66 -3.33 2 0 13.40 -999 ? C1 IPA C 123 >THR^C 43 70.15 37.70 -2.71 68.53 39.13 -2.53 69.34 38.41 -2.62 2 0 12.83 -999 ? C1 IPA C 123 >VAL^C 44 69.76 34.68 -5.04 71.16 32.98 -4.76 70.46 33.83 -4.90 3 0 8.14 -999 ? C1 IPA C 123 >THR~C 45 67.10 34.05 -7.70 67.72 35.27 -9.38 67.41 34.66 -8.54 2 0 11.67 -999 ? C2 IPA C 123 >LYS~C 46 65.71 30.66 -8.78 60.96 27.09 -11.13 63.33 28.88 -9.96 2 0 10.81 -999 ? C3 IPA C 123 >THR~C 48 71.11 31.40 -9.90 72.13 33.20 -9.29 71.62 32.30 -9.59 2 0 10.47 -999 ? C1 IPA C 123 >ASP~C 49 68.79 28.83 -6.41 68.74 27.36 -4.85 68.76 28.09 -5.63 2 0 -3.10 -999 ? C2 IPA C 123s >ILE~C 50 68.13 25.93 -10.70 66.94 25.10 -11.11 67.53 25.51 -10.91 3 0 7.95 -999 ? C3 IPA C 123 >ALA~C 51 72.53 26.86 -11.85 72.89 28.22 -12.44 72.71 27.54 -12.15 2 0 11.25 -999 ? C3 IPA C 123 >ALA~C 52 74.64 26.25 -8.69 74.44 26.91 -7.34 74.54 26.58 -8.01 2 0 7.41 -999 ? C1 IPA C 123 >TYR~C 53 71.59 22.54 -6.74 70.89 23.27 -4.14 71.24 22.91 -5.44 3 0 -4.76 -999 ? C3 IPA C 123s >SER~C 54 74.03 22.22 -12.26 71.92 23.11 -13.11 72.97 22.66 -12.68 2 0 11.12 -999 ? C3 IPA C 123 >SER~C 55 77.72 23.18 -11.79 78.20 24.09 -9.56 77.96 23.63 -10.68 2 0 11.84 -999 ? C1 IPA C 123 >GLY.C 56 78.54 20.19 -9.61 78.62 21.04 -9.41 78.58 20.61 -9.51 1 0 13.41 -999 ? C1 IPA C 123 >LEU^C 60 74.64 18.17 0.23 74.52 20.34 0.34 74.58 19.25 0.28 3 0 8.96 -999 ? C1 IPA C 123 >ALA^C 62 73.93 14.77 4.47 74.44 14.25 5.82 74.18 14.51 5.14 2 0 15.12 -999 ? C1 IPA C 123 >VAL^C 63 71.20 17.39 4.95 70.66 18.75 3.31 70.93 18.07 4.13 3 0 10.02 -999 ? O2 IPA C 123 >VAL^C 64 69.55 16.65 8.33 70.35 15.04 9.53 69.95 15.85 8.93 3 0 14.33 -999 ? O2 IPA C 123 >PRO^C 65 65.15 17.33 8.28 66.97 18.20 9.28 66.06 17.77 8.78 3 0 12.73 -999 ? O2 IPA C 123 >SER^C 66 65.28 19.08 13.18 67.43 19.51 14.33 66.36 19.30 13.75 2 0 16.50 -999 ? O2 IPA C 123 >ASP^C 67 64.47 22.34 16.02 63.81 23.86 17.33 64.14 23.10 16.67 2 0 16.11 -999 ? C3 IPA A 127 >TYR^C 68 60.60 21.07 10.61 61.77 20.42 8.12 61.19 20.74 9.36 3 0 13.04 -999 ? O2 IPA C 123 >ILE^C 69 59.47 26.73 14.40 59.84 27.55 15.50 59.65 27.14 14.95 3 0 16.92 -999 ? C3 IPA A 127 >ILE^C 70 55.35 24.59 10.74 55.41 23.56 9.75 55.38 24.08 10.25 3 0 16.44 -999 ? O2 IPA C 123 >ARG^C 71 53.12 30.04 13.82 54.97 28.85 16.00 54.04 29.44 14.91 2 0 15.94 -999 ? C3 IPA A 127 >ILE^C 72 49.14 26.76 8.82 48.72 25.44 8.47 48.93 26.10 8.65 3 0 20.39 -999 ? C3 IPA A 127 >ILE^C 73 49.58 32.44 7.13 50.15 33.64 7.77 49.86 33.04 7.45 3 0 20.60 -999 ? O2 IPA C 123 >HIS.C 74 44.21 32.10 5.44 42.81 32.60 6.90 43.51 32.35 6.17 3 0 25.66 -999 ? O2 IPA C 123 >ASP.C 75 46.97 30.06 0.01 47.87 31.92 -0.44 47.42 30.99 -0.21 2 0 20.38 -999 ? O2 IPA C 123 >THR^C 76 50.95 30.06 2.75 51.84 31.96 2.19 51.40 31.01 2.47 2 0 16.90 -999 ? O2 IPA C 123 >VAL^C 77 53.12 28.15 5.25 52.64 26.08 5.75 52.88 27.12 5.50 3 0 15.85 -999 ? O2 IPA C 123 >VAL^C 78 56.14 29.70 7.00 56.31 31.82 7.63 56.22 30.76 7.31 3 0 14.59 -999 ? O2 IPA C 123 >VAL^C 79 58.90 27.20 8.03 58.95 25.29 7.00 58.92 26.25 7.52 3 0 11.88 -999 ? O2 IPA C 123 >SER^C 80 61.95 27.65 10.29 63.15 28.62 12.16 62.55 28.13 11.23 2 0 13.90 -999 ? O2 IPA C 123 >VAL^C 81 64.30 24.63 10.70 64.36 23.15 8.98 64.33 23.89 9.84 3 0 11.29 -999 ? O2 IPA C 123 >ASN^C 82 67.94 23.10 13.47 70.00 22.90 13.96 68.97 23.00 13.71 2 0 15.34 -999 ? O2 IPA C 123 >ILE^C 83 69.47 22.51 7.75 68.63 21.55 6.99 69.05 22.03 7.37 3 0 9.27 -999 ? O2 IPA C 123 >GLU^C 84 74.57 18.51 11.02 74.72 16.77 12.22 74.65 17.64 11.62 2 0 17.60 -999 ? O2 IPA C 123 >ILE^C 85 74.82 20.97 5.46 74.18 21.64 4.28 74.50 21.31 4.87 3 0 9.73 -999 ? C1 IPA C 123 >LYS^C 86 77.94 17.53 5.65 79.27 15.34 10.63 78.61 16.43 8.14 2 0 19.26 -999 ? C1 IPA C 123 >GLY^C 87 79.19 18.16 2.11 79.61 18.66 2.58 79.40 18.41 2.35 1 0 13.26 -999 ? C1 IPA C 123 >GLU^C 88 82.84 18.52 -0.96 84.39 19.29 0.27 83.62 18.91 -0.34 2 0 16.58 -999 ? C1 IPA C 123 >MET?C 90 81.78 25.75 -3.58 79.91 27.93 -5.24 80.84 26.84 -4.41 2 0 11.04 -999 ? C1 IPA C 123 >HIS^C 92 83.39 26.93 1.62 83.01 28.77 0.69 83.20 27.85 1.15 3 0 14.05 -999 ? C1 IPA C 123 >THR^C 93 84.02 21.25 3.09 85.16 19.47 3.49 84.59 20.36 3.29 2 0 17.88 -999 ? C1 IPA C 123 >LEU^C 94 79.48 21.93 4.56 78.78 23.80 3.72 79.13 22.86 4.14 3 0 11.81 -999 ? C1 IPA C 123 >ASP^C 95 81.28 19.17 9.09 80.78 17.76 10.62 81.03 18.46 9.85 2 0 18.83 -999 ? C1 IPA C 123 >ASN^C 96 78.39 24.03 8.91 80.47 24.50 8.91 79.43 24.27 8.91 2 0 15.42 -999 ? C1 IPA C 123 >THR^C 97 74.67 23.95 11.21 74.00 23.22 13.10 74.34 23.58 12.15 2 0 15.67 -999 ? O2 IPA C 123 >PHE^C 98 73.62 26.29 7.59 76.19 26.06 6.52 74.90 26.17 7.06 3 0 10.36 -999 ? C1 IPA C 123 >ARG^C 99 66.81 27.61 12.98 64.70 25.92 14.38 65.76 26.77 13.68 2 0 15.43 -999 ? O2 IPA C 123 >TYR^C 100 67.90 26.57 5.56 70.21 26.00 4.06 69.06 26.29 4.81 3 0 5.89 -999 ? O2 IPA C 123 >LEU^C 101 63.57 31.57 6.81 61.79 32.79 7.24 62.68 32.18 7.03 3 0 11.03 -999 ? O2 IPA C 123 >ARG^C 102 62.71 25.84 1.96 64.81 24.30 3.56 63.76 25.07 2.76 2 0 5.36 -999 ? O2 IPA C 123 >VAL^C 103 57.93 30.33 2.79 57.21 32.30 3.25 57.57 31.32 3.02 3 0 11.79 -999 ? O2 IPA C 123 >TRP^C 104 57.53 25.57 2.58 58.46 23.24 -0.45 57.99 24.40 1.07 3 0 9.71 -999 ? O2 IPA C 123 >LYS^C 105 52.62 28.98 -1.12 49.61 33.61 -1.90 51.12 31.29 -1.51 2 0 19.35 -999 ? O2 IPA C 123 >LEU^C 106 48.61 26.79 -2.36 47.85 24.86 -1.96 48.23 25.82 -2.16 3 0 19.19 -999 ? O2 IPA C 123 >PHE^C 107 51.82 28.95 -6.84 53.02 31.09 -5.45 52.42 30.02 -6.15 3 0 16.37 -999 ? O2 IPA C 123 >ASP.C 108 47.25 25.48 -10.00 46.62 27.28 -10.90 46.93 26.38 -10.45 2 0 22.66 -999 ? C3 IPA C 123 >GLY.C 109 47.24 22.69 -5.89 47.87 23.08 -6.12 47.55 22.88 -6.01 1 0 20.82 -999 ? C3 IPA C 123 >ASN^C 110 51.80 22.57 -7.22 50.91 21.29 -8.69 51.35 21.93 -7.96 2 0 18.14 -999 ? C3 IPA C 123 >TRP^C 111 51.19 22.16 -0.78 50.25 25.39 1.24 50.72 23.77 0.23 3 0 16.84 -999 ? O2 IPA C 123 >LYS^C 112 56.18 26.00 -4.07 55.32 24.34 -9.09 55.75 25.17 -6.58 2 0 13.85 -999 ? C3 IPA C 123 >VAL^C 113 58.95 27.88 -2.27 60.73 27.19 -1.23 59.84 27.53 -1.75 3 0 7.74 -999 ? O2 IPA C 123 >ILE^C 114 57.15 32.39 -2.71 55.80 32.60 -2.32 56.47 32.49 -2.51 3 0 12.79 -999 ? O2 IPA C 123 >ALA^C 115 61.17 33.01 -0.29 60.43 34.15 0.46 60.80 33.58 0.08 2 0 10.77 -999 ? O2 IPA C 123 >GLY^C 116 63.77 31.96 2.19 64.10 32.57 1.78 63.94 32.27 1.99 1 0 7.57 -999 ? O2 IPA C 123 >SER^C 117 67.09 32.38 3.84 66.43 33.58 5.87 66.76 32.98 4.85 2 0 10.13 -999 ? O2 IPA C 123 >CYH^C 118 70.07 30.53 5.33 72.30 28.82 5.01 71.19 29.68 5.17 2 0 7.76 -999 ? C1 IPA C 123 >THR^C 119 71.69 31.65 8.60 70.71 32.98 10.04 71.20 32.31 9.32 2 0 13.32 -999 ? O2 IPA C 123 >ALA^C 120 74.98 30.11 9.70 76.36 30.51 9.15 75.67 30.31 9.43 2 0 13.56 -999 ? C1 IPA C 123 >ILE^C 121 73.94 27.95 13.92 72.84 27.50 14.77 73.39 27.73 14.35 3 0 16.41 -999 ? O2 IPA C 123 >VAL.D 6 52.95 48.79 -3.66 52.34 46.88 -4.66 52.64 47.84 -4.16 3 0 26.53 -999 ? O2 IPA C 123 >ILE~D 7 55.69 46.63 -0.50 55.63 46.23 0.18 55.66 46.43 -0.16 3 0 22.69 -999 ? O2 IPA D 123 >LEU~D 8 58.05 51.68 -1.08 59.83 51.04 -2.19 58.94 51.36 -1.63 3 0 21.27 -999 ? O2 IPA D 123 >ASP~D 9 53.43 53.51 1.82 53.47 55.09 0.42 53.45 54.30 1.12 2 0 21.19 -999 ? O2 IPA D 123 >CYH~D 10 54.33 49.84 4.45 51.80 48.89 4.20 53.07 49.36 4.32 2 0 20.46 -999 ? O2 IPA D 123 >GLU~D 11 59.20 47.66 2.80 60.55 46.48 4.01 59.87 47.07 3.40 2 0 17.65 -999 ? O2 IPA D 123 >LYS~D 13 55.93 52.67 8.19 50.30 51.36 6.32 53.12 52.01 7.26 2 0 19.39 -999 ? O2 IPA D 123 >LEU~D 14 57.87 48.25 8.84 58.32 46.34 9.79 58.10 47.29 9.31 3 0 14.17 -999 ? O2 IPA D 123 >LEU~D 15 61.99 51.52 8.46 63.10 50.04 7.37 62.55 50.78 7.91 3 0 11.80 -999 ? O2 IPA D 123 >THR~D 16 59.68 54.27 11.37 58.70 56.05 10.66 59.19 55.16 11.01 2 0 9.79 -999 ? O2 IPA D 123 >ALA~D 17 57.85 52.03 13.89 56.80 50.97 13.58 57.32 51.50 13.74 2 0 10.57 -999 ? O2 IPA D 123 >ILE~D 18 61.90 49.31 13.71 61.99 48.04 14.33 61.95 48.68 14.02 3 0 8.84 -999 ? C1 IPA D 123 >GLN~D 19 64.33 55.50 14.31 64.80 56.80 12.70 64.57 56.15 13.50 2 0 -5.65 -999 ? O2 IPA D 123s >ASN~D 20 59.31 55.64 16.91 60.22 57.22 15.79 59.77 56.43 16.35 2 0 5.42 -999 ? O2 IPA D 123 >ASN~D 21 60.12 51.65 20.92 62.23 51.35 20.94 61.17 51.50 20.93 2 0 -3.92 -999 ? C1 IPA D 123s >ASP~D 22 55.65 52.96 16.95 53.61 53.39 16.65 54.63 53.18 16.80 2 0 11.34 -999 ? C1 IPA D 123 >VAL~D 23 54.39 48.83 19.39 54.92 48.50 21.49 54.65 48.66 20.44 3 0 11.33 -999 ? C1 IPA D 123 >SER~D 25 51.90 50.18 14.83 52.19 52.49 14.22 52.04 51.34 14.52 2 0 13.67 -999 ? C1 IPA D 123 >LEU~D 26 55.06 46.67 16.02 57.18 47.08 15.49 56.12 46.88 15.75 3 0 12.08 -999 ? C1 IPA D 123 >GLU~D 27 48.37 45.10 17.65 48.23 42.97 17.73 48.30 44.03 17.69 2 0 19.99 -999 ? C1 IPA D 123 >VAL~D 28 49.13 46.05 12.95 47.79 47.71 12.48 48.46 46.88 12.72 3 0 19.13 -999 ? C1 IPA D 123 >LEU~D 29 53.31 46.59 10.62 53.50 48.63 9.75 53.41 47.61 10.18 3 0 16.31 -999 ? O2 IPA D 123 >LEU^D 30 54.09 42.18 13.20 56.20 42.87 13.24 55.15 42.52 13.22 3 0 16.66 -999 ? C1 IPA D 123 >HIS^D 31 49.93 37.39 10.00 48.34 36.03 9.92 49.13 36.71 9.96 3 0 23.73 -999 ? O2 IPA C 123 >ASP^D 32 48.76 36.92 14.97 47.75 38.53 15.94 48.26 37.72 15.45 2 0 23.45 -999 ? C1 IPA D 123 >ASP^D 33 50.73 33.13 12.45 48.94 32.94 13.58 49.84 33.03 13.01 2 0 20.71 -999 ? C3 IPA A 127 >LEU^D 34 55.33 36.95 11.74 56.60 38.24 12.94 55.96 37.60 12.34 3 0 20.48 -999 ? C1 IPA D 123 >LEU^D 35 58.55 32.35 11.80 57.68 30.61 12.84 58.11 31.48 12.32 3 0 16.98 -999 ? O2 IPA C 123 >PHE^D 36 62.21 38.30 11.78 63.82 40.02 10.38 63.02 39.16 11.08 3 0 17.94 -999 ? C1 IPA D 123 >ILE.D 37 65.73 33.63 10.99 65.57 32.30 11.54 65.65 32.97 11.26 3 0 14.04 -999 ? O2 IPA C 123 >ILE.D 38 67.56 37.41 15.06 66.93 37.55 16.34 67.24 37.48 15.70 3 0 17.91 -999 ? C1 IPA D 123 >PRO.D 39 71.61 38.79 12.97 70.98 36.69 13.32 71.29 37.74 13.14 3 0 18.64 -999 ? O2 IPA C 123 >SER.D 40 72.11 34.03 16.10 70.26 34.48 17.56 71.19 34.26 16.83 2 0 20.44 -999 ? O2 IPA C 123 >GLY.D 41 69.72 31.55 14.37 69.46 32.05 14.98 69.59 31.80 14.67 1 0 16.33 -999 ? O2 IPA C 123 >GLU.D 42 65.81 33.21 19.01 65.95 34.55 20.67 65.88 33.88 19.84 2 0 20.10 -999 ? C1 IPA D 123 >THR^D 43 63.37 32.06 15.60 62.48 30.47 14.45 62.92 31.27 15.02 2 0 16.64 -999 ? O2 IPA C 123 >VAL^D 44 61.40 34.99 16.97 62.37 36.86 17.50 61.88 35.92 17.24 3 0 19.04 -999 ? C1 IPA D 123 >THR^D 45 57.61 35.21 17.16 57.02 33.87 18.78 57.32 34.54 17.97 2 0 18.92 -999 ? C3 IPA A 127 >LYS~D 46 55.51 38.43 17.02 50.19 41.35 15.50 52.85 39.89 16.26 2 0 19.90 -999 ? C1 IPA D 123 >GLU~D 47 53.90 37.39 22.98 53.06 35.67 23.91 53.48 36.53 23.45 2 0 18.59 -999 ? C3 IPA A 127 >THR~D 48 58.67 38.06 21.43 60.10 36.43 21.73 59.38 37.25 21.58 2 0 18.69 -999 ? C1 IPA D 123 >ASP~D 49 59.28 40.69 17.44 60.48 42.03 16.33 59.88 41.36 16.89 2 0 13.67 -999 ? C1 IPA D 123 >ILE~D 50 55.47 43.17 20.07 54.23 43.88 19.58 54.85 43.52 19.82 3 0 14.56 -999 ? C1 IPA D 123 >ALA~D 51 58.02 42.42 23.91 58.00 41.03 24.56 58.01 41.72 24.23 2 0 15.58 -999 ? C1 IPA D 123 >ALA~D 52 61.64 43.37 22.96 62.52 42.74 21.86 62.08 43.05 22.41 2 0 12.09 -999 ? C1 IPA D 123 >TYR~D 53 60.64 46.76 19.10 62.46 46.37 17.03 61.55 46.56 18.06 3 0 8.73 -999 ? C1 IPA D 123 >SER~D 54 58.38 47.23 24.83 56.20 46.43 24.08 57.29 46.83 24.46 2 0 12.15 -999 ? C1 IPA D 123 >SER~D 55 61.27 46.13 27.14 63.19 45.45 25.89 62.23 45.79 26.51 2 0 10.83 -999 ? C1 IPA D 123 >GLY.D 56 63.15 49.46 27.22 63.43 48.77 26.91 63.29 49.11 27.06 1 0 8.79 -999 ? C1 IPA D 123 >LYS.D 57 66.32 47.72 25.88 66.27 42.16 28.18 66.29 44.94 27.03 2 0 -14.91 -999 ? C1 IPA D 123s >ILE^D 58 65.19 48.11 21.26 64.95 47.15 20.19 65.07 47.63 20.72 3 0 7.01 -999 ? C1 IPA D 123 >ALA^D 59 66.94 52.44 21.21 67.56 53.30 22.31 67.25 52.87 21.76 2 0 -3.58 -999 ? C3 IPA D 123s >LEU^D 60 66.95 51.73 16.43 67.28 49.56 16.38 67.11 50.64 16.41 3 0 -6.04 -999 ? O2 IPA D 123s >ARG^D 61 70.44 58.23 19.05 73.01 59.21 20.47 71.73 58.72 19.76 2 0 7.34 -999 ? C3 IPA D 123 >ALA^D 62 68.82 55.35 12.52 70.08 55.89 11.88 69.45 55.62 12.20 2 0 8.25 -999 ? O2 IPA D 123 >VAL^D 63 67.18 52.64 10.38 65.77 51.35 11.41 66.47 52.00 10.90 3 0 8.52 -999 ? O2 IPA D 123 >VAL^D 64 68.14 53.43 6.74 69.38 55.19 6.46 68.76 54.31 6.60 3 0 12.41 -999 ? O2 IPA D 123 >PRO^D 65 65.20 52.52 3.59 67.18 51.78 4.26 66.19 52.15 3.92 3 0 14.90 -999 ? O2 IPA D 123 >SER^D 66 68.92 50.91 0.38 71.33 50.49 1.04 70.13 50.70 0.71 2 0 19.20 -999 ? O2 IPA D 123 >ASP^D 67 70.24 47.72 -2.33 70.70 46.41 -3.96 70.47 47.07 -3.14 2 0 20.20 -999 ? C1 IPA C 123 >TYR^D 68 63.64 48.50 -0.99 62.77 49.13 1.59 63.20 48.81 0.30 3 0 19.40 -999 ? O2 IPA D 123 >ILE^D 69 65.88 43.06 -4.68 66.44 43.22 -6.08 66.16 43.14 -5.38 3 0 17.38 -999 ? C2 IPA C 123 >ILE^D 70 60.26 44.47 -4.71 59.52 45.52 -4.17 59.89 45.00 -4.44 3 0 20.64 -999 ? C2 IPA C 123 >ARG^D 71 60.98 38.99 -8.30 63.82 40.21 -8.72 62.40 39.60 -8.51 2 0 16.09 -999 ? C2 IPA C 123 >ILE^D 72 54.30 41.67 -6.85 53.57 42.92 -6.64 53.93 42.30 -6.74 3 0 21.92 -999 ? O2 IPA C 123 >ILE^D 73 54.29 35.90 -5.64 55.27 34.82 -5.70 54.78 35.36 -5.67 3 0 16.41 -999 ? O2 IPA C 123 >HIS.D 74 49.12 35.00 -7.09 49.20 33.68 -8.72 49.16 34.34 -7.91 3 0 21.24 -999 ? O2 IPA C 123 >ASP.D 75 47.52 38.11 -1.77 47.96 36.26 -0.83 47.74 37.18 -1.30 2 0 21.95 -999 ? O2 IPA C 123 >THR^D 76 52.32 38.50 -1.39 52.89 36.56 -0.50 52.60 37.53 -0.94 2 0 17.91 -999 ? O2 IPA C 123 >VAL^D 77 55.36 40.79 -1.70 55.17 42.93 -2.09 55.26 41.86 -1.89 3 0 19.96 -999 ? O2 IPA C 123 >VAL^D 78 58.85 39.35 -1.16 59.48 37.28 -1.53 59.16 38.31 -1.34 3 0 14.79 -999 ? O2 IPA C 123 >VAL^D 79 61.40 42.03 -0.20 60.66 43.90 0.70 61.03 42.96 0.25 3 0 18.12 -999 ? O2 IPA C 123 >SER^D 80 65.22 41.87 0.07 67.36 41.10 -0.51 66.29 41.48 -0.22 2 0 14.96 -999 ? C1 IPA C 123 >VAL^D 81 66.94 45.09 1.30 65.64 46.54 2.43 66.29 45.81 1.86 3 0 19.33 -999 ? O2 IPA D 123 >ASN^D 82 71.18 47.38 2.35 72.42 46.31 0.99 71.80 46.84 1.67 2 0 20.35 -999 ? C1 IPA C 123 >ILE^D 83 68.03 47.58 7.21 66.82 48.49 7.09 67.42 48.04 7.15 3 0 13.88 -999 ? O2 IPA D 123 >GLU^D 84 73.66 52.04 7.94 74.37 53.70 6.84 74.02 52.87 7.39 2 0 15.04 -999 ? O2 IPA D 123 >ILE^D 85 70.57 48.99 12.45 69.41 48.25 12.99 69.99 48.62 12.72 3 0 10.52 -999 ? O2 IPA D 123 >GLY^D 87 71.79 52.48 18.08 72.29 51.85 17.90 72.04 52.16 17.99 1 0 6.64 -999 ? C3 IPA D 123 >GLU^D 88 72.55 51.71 22.83 74.26 50.49 23.08 73.40 51.10 22.96 2 0 9.94 -999 ? C3 IPA D 123 >TYR^D 89 68.97 45.36 19.01 66.97 43.49 18.50 67.97 44.42 18.76 3 0 10.88 -999 ? C1 IPA D 123 >MET?D 90 69.44 44.42 23.58 67.37 42.12 24.26 68.40 43.27 23.92 2 0 13.46 -999 ? C1 IPA D 123 >HIS^D 92 74.47 43.28 21.43 73.98 41.35 22.08 74.23 42.31 21.75 3 0 15.74 -999 ? C3 IPA D 123 >THR^D 93 75.94 48.89 20.19 77.18 50.56 20.85 76.56 49.72 20.52 2 0 11.99 -999 ? C3 IPA D 123 >LEU^D 94 73.65 48.24 16.05 72.83 46.23 16.24 73.24 47.23 16.14 3 0 11.69 -999 ? C3 IPA D 123 >ASP^D 95 77.56 51.72 13.86 77.83 53.23 12.37 77.69 52.48 13.12 2 0 14.00 -999 ? C3 IPA D 123 >ASN^D 96 76.45 46.65 11.40 77.98 46.64 12.92 77.22 46.64 12.16 2 0 16.43 -999 ? C3 IPA D 123 >THR^D 97 74.23 46.97 7.78 74.32 47.74 5.73 74.28 47.35 6.75 2 0 17.72 -999 ? O2 IPA D 123 >PHE^D 98 71.81 43.85 10.18 72.91 44.20 12.66 72.36 44.02 11.42 3 0 15.65 -999 ? O2 IPA D 123 >ARG^D 99 70.52 42.62 1.49 69.84 43.97 -1.19 70.18 43.29 0.15 2 0 17.62 -999 ? C1 IPA C 123 >TYR^D 100 66.19 43.25 7.57 66.76 43.90 10.23 66.47 43.58 8.90 3 0 15.59 -999 ? O2 IPA D 123 >LEU^D 101 64.50 37.93 3.81 63.38 36.55 2.50 63.94 37.24 3.15 3 0 12.39 -999 ? O2 IPA C 123 >ARG^D 102 60.11 43.34 6.81 62.56 45.20 7.09 61.34 44.27 6.95 2 0 15.67 -999 ? O2 IPA D 123 >VAL^D 103 57.49 38.51 3.16 57.41 36.46 2.44 57.45 37.48 2.80 3 0 15.58 -999 ? O2 IPA C 123 >TRP^D 104 56.72 43.04 3.03 55.52 45.47 5.88 56.12 44.26 4.46 3 0 20.09 -999 ? O2 IPA D 123 >LYS^D 105 50.74 39.34 2.78 48.22 34.63 1.64 49.48 36.98 2.21 2 0 21.14 -999 ? O2 IPA C 123 >LEU^D 106 47.27 42.03 0.70 46.27 43.96 0.31 46.77 42.99 0.50 3 0 26.73 -999 ? O2 IPA C 123 >PHE^D 107 45.70 38.19 6.55 43.99 36.57 8.05 44.85 37.38 7.30 3 0 26.50 -999 ? O2 IPA C 123 >ASP.D 108 43.15 41.55 8.60 41.65 42.29 9.87 42.40 41.92 9.24 2 0 27.77 -999 ? C1 IPA D 123 >GLY.D 109 42.85 44.32 4.49 43.48 44.12 4.82 43.17 44.22 4.65 1 0 28.45 -999 ? O2 IPA D 123 >ASN^D 110 46.58 45.99 6.66 45.23 47.52 7.17 45.91 46.75 6.92 2 0 24.07 -999 ? O2 IPA D 123 >TRP^D 111 50.06 46.56 1.39 50.49 43.26 -0.69 50.27 44.91 0.35 3 0 25.50 -999 ? O2 IPA C 123 >LYS^D 112 51.35 42.39 7.16 47.04 43.67 10.39 49.20 43.03 8.77 2 0 22.65 -999 ? C1 IPA D 123 >VAL^D 113 54.78 40.84 7.66 56.74 41.73 8.08 55.76 41.28 7.87 3 0 20.03 -999 ? C1 IPA D 123 >ILE^D 114 53.41 36.25 6.83 52.64 35.97 5.64 53.03 36.11 6.23 3 0 18.90 -999 ? O2 IPA C 123 >ALA^D 115 58.04 36.04 7.66 58.12 34.84 6.68 58.08 35.44 7.17 2 0 14.82 -999 ? O2 IPA C 123 >GLY^D 116 61.54 37.40 7.57 61.56 36.79 8.10 61.55 37.10 7.84 1 0 15.30 -999 ? O2 IPA C 123 >SER^D 117 65.17 37.26 8.47 66.14 36.14 6.53 65.66 36.70 7.50 2 0 12.57 -999 ? O2 IPA C 123 >CYH^D 118 68.10 39.48 9.31 69.28 41.29 11.04 68.69 40.39 10.18 2 0 16.86 -999 ? C1 IPA D 123 >THR^D 119 71.64 38.66 7.91 72.08 37.29 6.25 71.86 37.98 7.08 2 0 13.82 -999 ? C1 IPA C 123 >ALA^D 120 74.64 40.49 9.43 75.29 40.23 10.85 74.97 40.36 10.14 2 0 19.64 -999 ? C1 IPA C 123 >ILE.D 121 76.76 43.20 5.90 76.64 42.54 4.70 76.70 42.87 5.30 3 0 19.35 -999 ? C1 IPA C 123 >GLY.D 122 80.31 41.59 8.91 79.72 41.94 9.10 80.01 41.77 9.01 1 0 21.51 -999 ? C1 IPA C 123