REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 29-AUG-08 3ECF COMPND NTF2-LIKE PROTEIN; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ANABAENA VARIABILIS ATCC 29413; SOURCE 3 ORGANISM_TAXID: 240292; SOURCE 4 GENE: YP_324687.1, AVA_4193; 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 65 8 HET MSE A 80 8 HET MSE A 107 8 HET MSE A 114 8 HET MSE B 65 8 HET MSE B 80 8 HET MSE B 107 8 HET MSE B 114 8 HET MSE C 65 8 HET MSE C 80 8 HET MSE C 107 8 HET MSE C 114 8 HET MSE D 65 8 HET MSE D 80 8 HET MSE D 107 8 HET MSE D 114 8 HET UNL A 200 9 HET UNL B 200 9 HET SO4 B 201 5 HET SO4 B 202 5 HET UNL C 200 9 HET SO4 C 201 5 HET UNL D 200 9 SITE 1 AC1 8 TYR A 13 PHE A 33 LEU A 52 TRP A 78 SITE 1 AC2 10 TYR B 13 PHE B 17 PHE B 33 PHE B 51 SITE 1 AC3 10 TYR C 13 PHE C 17 PHE C 33 PHE C 51 SITE 1 AC4 9 TYR D 13 PHE D 17 PHE D 33 LEU D 52 SITE 1 AC5 9 ARG A 73 HIS B 7 LYS B 11 SER B 66 SITE 1 AC6 6 HOH B 209 LYS C 11 SER C 66 THR C 67 SITE 1 AC7 3 LYS B 84 HOH B 285 ARG C 95 >ALA~A 2 -2.49 46.08 55.04 -1.74 47.40 55.16 -2.12 46.74 55.10 2 0 21.98 -999 ? O4 SO4 B 201 >THR~A 3 -1.19 44.16 51.97 -1.93 43.68 50.00 -1.56 43.92 50.99 2 0 16.91 -999 ? O4 SO4 B 201 >GLU~A 4 3.54 48.28 52.09 5.03 47.50 50.79 4.29 47.89 51.44 2 0 19.69 -999 ? O3 UNL A 200 >TYR~A 6 0.48 40.53 55.24 -1.35 40.20 57.35 -0.43 40.36 56.30 3 0 17.21 -999 ? O1 UNL A 200 >HIS~A 7 4.27 42.99 49.64 3.31 42.29 47.91 3.79 42.64 48.77 3 0 16.70 -999 ? O3 UNL A 200 >GLU~A 8 7.81 45.88 56.47 7.35 47.75 57.36 7.58 46.82 56.92 2 0 19.04 -999 ? O3 UNL A 200 >ILE~A 9 5.52 40.54 57.62 4.60 40.21 58.63 5.06 40.37 58.12 3 0 13.61 -999 ? O1 UNL A 200 >LEU~A 10 7.54 38.61 52.80 6.02 36.98 52.45 6.78 37.80 52.62 3 0 10.25 -999 ? O3 UNL A 200 >LYS~A 11 11.10 41.08 53.55 8.53 44.34 49.76 9.81 42.71 51.66 2 0 15.82 -999 ? O3 UNL A 200 >LYS~A 12 11.94 41.18 57.30 11.53 46.07 59.63 11.73 43.62 58.47 2 0 17.13 -999 ? O1 UNL A 200 >TYR~A 13 10.94 34.97 57.01 11.49 32.25 57.35 11.21 33.61 57.18 3 0 -4.66 -999 ? O1 UNL A 200s >PHE~A 14 12.90 36.68 52.39 10.79 35.29 51.07 11.84 35.99 51.73 3 0 6.73 -999 ? O3 UNL A 200 >LEU~A 15 16.29 41.28 55.81 16.51 42.61 54.13 16.40 41.95 54.97 3 0 12.56 -999 ? O3 UNL A 200 >SER~A 16 16.82 38.10 59.22 14.71 38.45 60.39 15.77 38.28 59.81 2 0 10.22 -999 ? O1 UNL A 200 >PHE~A 17 17.50 33.56 56.72 15.37 31.82 57.35 16.43 32.69 57.04 3 0 4.93 -999 ? O2 UNL A 200 >GLU~A 18 22.55 39.44 54.77 22.04 40.54 53.02 22.29 39.99 53.90 2 0 14.00 -999 ? O3 UNL A 200 >THR~A 19 21.69 39.59 60.26 19.97 40.92 60.28 20.83 40.25 60.27 2 0 14.23 -999 ? O1 UNL A 200 >GLY~A 20 20.74 36.47 62.30 20.32 37.16 62.37 20.53 36.82 62.33 1 0 12.06 -999 ? O5 UNL A 200 >ASP.A 21 18.58 39.96 64.81 17.09 40.85 66.08 17.84 40.40 65.44 2 0 15.78 -999 ? O1 UNL A 200 >PHE.A 22 15.01 35.08 62.78 16.26 33.73 60.65 15.64 34.40 61.71 3 0 8.02 -999 ? O1 UNL A 200 >SER.A 23 13.19 39.82 66.44 14.80 41.57 66.94 14.00 40.70 66.69 2 0 16.41 -999 ? O1 UNL A 200 >GLN.A 24 13.91 43.74 63.42 13.26 44.98 64.98 13.59 44.36 64.20 2 0 17.95 -999 ? O1 UNL A 200 >VAL.A 25 9.81 39.47 62.11 10.45 37.77 60.88 10.13 38.62 61.49 3 0 11.02 -999 ? O1 UNL A 200 >GLN.A 26 5.34 41.79 62.80 3.63 43.02 62.42 4.48 42.41 62.61 2 0 17.61 -999 ? O1 UNL A 200 >PHE^A 27 7.64 34.64 63.56 10.01 34.23 62.13 8.82 34.44 62.85 3 0 9.28 -999 ? O1 UNL A 200 >SER^A 28 2.08 34.18 64.90 -0.01 33.03 64.70 1.03 33.60 64.80 2 0 15.81 -999 ? O1 UNL A 200 >CYH^A 29 1.87 32.37 68.24 1.94 34.35 70.29 1.90 33.36 69.26 2 0 18.48 -999 ? O1 UNL A 200 >ASN^A 30 -0.97 29.38 65.62 -2.40 29.62 67.16 -1.68 29.50 66.39 2 0 18.74 -999 ? O1 UNL A 200 >LEU^A 31 4.88 30.14 64.10 6.48 30.50 62.64 5.68 30.32 63.37 3 0 10.15 -999 ? O1 UNL A 200 >GLU^A 32 2.53 24.78 62.93 1.27 23.08 62.72 1.90 23.93 62.82 2 0 14.65 -999 ? O1 UNL A 200 >PHE^A 33 9.83 26.17 59.49 11.88 26.65 57.72 10.85 26.41 58.60 3 0 -4.26 -999 ? O1 UNL A 200s >LEU.A 34 6.81 22.46 56.04 6.30 20.39 55.42 6.55 21.43 55.73 3 0 10.08 -999 ? O1 UNL A 200 >SER.A 35 11.50 21.78 57.44 13.57 21.17 58.65 12.53 21.48 58.04 2 0 6.61 -999 ? O6 UNL A 200 >PRO.A 36 14.39 22.28 54.09 13.24 20.63 55.07 13.81 21.45 54.58 3 0 5.96 -999 ? O7 UNL A 200 >ILE.A 37 16.40 18.26 57.90 17.44 19.21 58.20 16.92 18.74 58.05 3 0 8.22 -999 ? O6 UNL A 200 >SER.A 38 11.81 16.56 58.98 10.87 16.30 61.19 11.34 16.43 60.08 2 0 12.72 -999 ? O6 UNL A 200 >GLY.A 39 8.38 15.14 58.18 8.55 15.64 58.81 8.47 15.39 58.49 1 0 12.07 -999 ? O4 SO4 C 201 >ASN.A 40 6.83 16.22 62.64 6.33 14.12 62.69 6.58 15.17 62.66 2 0 15.41 -999 ? O4 SO4 C 201 >THR.A 41 6.48 20.61 61.25 4.40 21.16 60.85 5.44 20.89 61.05 2 0 12.60 -999 ? O1 UNL A 200 >LEU^A 42 9.75 23.45 63.50 11.70 22.64 63.16 10.72 23.04 63.33 3 0 9.46 -999 ? O5 UNL A 200 >LYS^A 43 5.95 24.21 66.14 4.32 19.49 64.54 5.13 21.85 65.34 2 0 15.44 -999 ? O1 UNL A 200 >GLY~A 44 6.15 27.74 67.51 6.72 27.44 67.00 6.43 27.59 67.25 1 0 13.21 -999 ? O1 UNL A 200 >THR~A 45 8.95 30.30 67.51 8.06 32.27 67.95 8.50 31.28 67.73 2 0 13.01 -999 ? O1 UNL A 200 >GLU~A 46 8.63 28.24 72.19 6.80 27.92 71.16 7.72 28.08 71.67 2 0 16.18 -999 ? O1 UNL A 200 >GLU~A 47 9.98 23.31 68.73 8.66 21.68 68.27 9.32 22.49 68.50 2 0 14.83 -999 ? O5 UNL A 200 >VAL~A 48 11.50 27.37 64.70 9.98 28.05 63.25 10.74 27.71 63.98 3 0 8.21 -999 ? O1 UNL A 200 >ILE~A 49 13.60 31.42 66.62 13.60 32.57 65.67 13.60 32.00 66.14 3 0 10.34 -999 ? O1 UNL A 200 >PRO~A 50 15.43 27.62 68.94 16.07 28.37 66.96 15.75 28.00 67.95 3 0 11.64 -999 ? O5 UNL A 200 >PHE~A 51 15.67 24.69 61.86 16.18 23.73 59.27 15.92 24.21 60.57 3 0 4.97 -999 ? O6 UNL A 200 >LEU~A 52 15.60 30.23 61.37 13.93 29.87 60.09 14.77 30.05 60.73 3 0 -5.00 -999 ? O1 UNL A 200s >LYS~A 53 19.44 30.81 63.73 18.47 32.83 69.42 18.95 31.82 66.57 2 0 14.48 -999 ? O5 UNL A 200 >GLY~A 54 21.55 27.66 63.20 21.19 28.16 62.62 21.37 27.91 62.91 1 0 8.75 -999 ? O6 UNL A 200 >VAL~A 55 21.06 27.84 59.41 19.63 27.00 57.96 20.34 27.42 58.69 3 0 4.79 -999 ? O6 UNL A 200 >THR~A 56 22.02 31.58 59.43 20.71 32.69 60.74 21.36 32.14 60.08 2 0 8.66 -999 ? O6 UNL A 200 >THR~A 57 25.49 30.78 60.90 25.30 29.41 62.60 25.40 30.10 61.75 2 0 11.35 -999 ? O6 UNL A 200 >ARG.A 58 26.13 25.31 58.28 23.80 24.80 60.28 24.96 25.06 59.28 2 0 8.75 -999 ? O6 UNL A 200 >VAL^A 59 24.62 32.04 55.43 22.47 32.39 55.10 23.55 32.21 55.26 3 0 8.75 -999 ? O7 UNL A 200 >ALA^A 60 26.62 34.88 53.88 27.82 34.52 52.92 27.22 34.70 53.40 2 0 13.58 -999 ? O8 UNL A 200 >GLU^A 61 26.45 38.15 49.85 28.22 36.96 49.98 27.33 37.55 49.91 2 0 15.81 -999 ? O8 UNL A 200 >VAL^A 62 20.79 37.25 51.02 19.31 36.89 52.68 20.05 37.07 51.85 3 0 10.31 -999 ? O3 UNL A 200 >ASN^A 63 19.68 38.27 46.54 18.90 39.43 44.91 19.29 38.85 45.72 2 0 14.57 -999 ? O3 UNL A 200 >ILE^A 64 14.45 39.99 48.64 13.64 40.28 49.77 14.05 40.13 49.20 3 0 11.48 -999 ? O3 UNL A 200 >MET?A 65 13.93 38.73 44.10 16.03 35.51 42.28 14.98 37.12 43.19 2 0 13.54 -999 ? O3 UNL A 200 >SER^A 66 10.14 39.04 44.55 9.33 37.12 43.26 9.73 38.08 43.91 2 0 13.67 -999 ? O3 UNL A 200 >THR^A 67 7.25 38.94 47.04 7.90 40.36 48.52 7.57 39.65 47.78 2 0 13.01 -999 ? O3 UNL A 200 >THR^A 68 3.61 37.97 46.40 3.21 36.87 44.51 3.41 37.42 45.46 2 0 13.13 -999 ? O1 SO4 B 201 >VAL^A 69 0.67 38.31 48.81 0.93 39.50 50.66 0.80 38.90 49.73 3 0 14.06 -999 ? O4 SO4 B 201 >GLU^A 70 -4.84 36.49 46.84 -5.33 35.13 45.29 -5.08 35.81 46.07 2 0 6.95 -999 ? O2 SO4 B 201 >TYR.A 71 -4.60 38.06 54.42 -5.01 37.51 57.13 -4.80 37.79 55.77 3 0 13.84 -999 ? O4 SO4 B 201 >PRO.A 72 -5.60 33.02 53.91 -4.46 34.85 53.39 -5.03 33.94 53.65 3 0 9.76 -999 ? O4 SO4 B 201 >ARG^A 73 -3.09 30.47 49.23 -5.33 28.59 48.17 -4.21 29.53 48.70 2 0 -3.06 -999 ? O4 SO4 B 201s >ALA^A 74 1.94 34.55 50.30 2.44 35.54 51.35 2.19 35.04 50.82 2 0 12.39 -999 ? O3 UNL A 200 >SER^A 75 5.09 33.58 48.54 4.19 33.47 46.24 4.64 33.53 47.39 2 0 11.88 -999 ? O1 SO4 B 201 >GLY^A 76 8.53 34.98 47.78 8.53 34.15 47.68 8.53 34.57 47.73 1 0 9.40 -999 ? O3 UNL A 200 >VAL^A 77 11.51 34.22 45.56 11.37 33.66 43.42 11.44 33.94 44.49 3 0 10.68 -999 ? O3 UNL A 200 >TRP^A 78 13.34 33.07 49.42 15.51 33.11 52.67 14.43 33.09 51.05 3 0 -4.74 -999 ? O3 UNL A 200s >GLN^A 79 18.50 34.03 44.80 19.71 34.67 43.18 19.10 34.35 43.99 2 0 13.37 -999 ? O9 UNL A 200 >MET?A 80 21.06 32.81 50.02 19.08 31.65 53.60 20.07 32.23 51.81 2 0 5.19 -999 ? O9 UNL A 200 >ARG^A 81 28.13 33.63 47.90 27.27 33.73 44.95 27.70 33.68 46.42 2 0 15.52 -999 ? O8 UNL A 200 >THR^A 82 26.28 29.72 51.89 26.39 27.70 50.97 26.33 28.71 51.43 2 0 10.38 -999 ? O8 UNL A 200 >THR.A 83 29.49 30.52 53.81 29.06 30.25 55.90 29.27 30.39 54.85 2 0 12.74 -999 ? O7 UNL A 200 >LYS.A 84 31.28 28.13 51.36 31.63 22.30 53.70 31.45 25.21 52.53 2 0 15.38 -999 ? O7 UNL A 200 >GLY.A 85 30.01 30.16 48.34 29.53 29.58 48.52 29.77 29.87 48.43 1 0 14.96 -999 ? O8 UNL A 200 >THR.A 86 27.03 28.19 46.89 26.62 26.08 46.68 26.82 27.14 46.79 2 0 12.53 -999 ? O8 UNL A 200 >LEU^A 87 24.02 31.29 44.75 23.03 33.22 44.72 23.53 32.26 44.74 3 0 12.67 -999 ? O8 UNL A 200 >TYR^A 88 21.20 26.61 48.12 22.81 24.31 48.54 22.00 25.46 48.33 3 0 8.07 -999 ? O8 UNL A 200 >THR^A 89 17.52 30.05 45.07 17.34 31.00 43.18 17.43 30.52 44.12 2 0 11.35 -999 ? O9 UNL A 200 >LEU^A 90 14.50 29.58 48.60 16.15 28.96 49.93 15.32 29.27 49.26 3 0 -4.85 -999 ? O9 UNL A 200s >HIS^A 91 8.79 30.02 44.85 7.03 30.85 44.07 7.91 30.44 44.46 3 0 11.06 -999 ? O3 UNL A 200 >ASN^A 92 9.35 30.94 51.17 11.16 30.36 52.15 10.25 30.65 51.66 2 0 -2.87 -999 ? O3 UNL A 200s >PHE^A 93 3.15 27.88 50.62 0.40 27.92 51.27 1.78 27.90 50.95 3 0 9.92 -999 ? O1 SO4 B 201 >PHE^A 94 5.58 33.05 53.65 8.34 33.62 53.52 6.96 33.33 53.59 3 0 7.05 -999 ? O3 UNL A 200 >ARG^A 95 -2.04 28.65 54.96 -1.28 25.64 55.34 -1.66 27.14 55.15 2 0 11.44 -999 ? O4 SO4 B 201 >LEU^A 96 -0.41 35.90 56.35 1.13 36.68 55.04 0.36 36.29 55.69 3 0 14.25 -999 ? O1 UNL A 200 >ASP^A 97 -2.93 34.62 61.15 -1.47 34.56 62.65 -2.20 34.59 61.90 2 0 16.50 -999 ? O1 UNL A 200 >GLU.A 98 -5.97 38.77 62.39 -6.75 36.85 62.85 -6.36 37.81 62.62 2 0 18.79 -999 ? O4 SO4 B 201 >GLU.A 99 -1.09 37.42 66.10 -0.90 36.23 67.81 -0.99 36.83 66.96 2 0 19.23 -999 ? O1 UNL A 200 >GLY^A 100 2.07 37.96 60.81 1.57 37.30 60.97 1.82 37.63 60.89 1 0 14.51 -999 ? O1 UNL A 200 >ILE^A 101 5.16 34.59 59.11 6.27 34.42 58.21 5.72 34.51 58.66 3 0 9.10 -999 ? O1 UNL A 200 >VAL^A 102 1.86 31.55 60.70 -0.25 31.02 60.79 0.80 31.29 60.75 3 0 12.97 -999 ? O1 UNL A 200 >TYR^A 103 2.42 26.89 56.99 2.96 24.27 56.13 2.69 25.58 56.56 3 0 10.78 -999 ? O1 UNL A 200 >VAL^A 104 6.52 28.70 56.31 8.21 30.07 56.85 7.36 29.39 56.58 3 0 5.44 -999 ? O1 UNL A 200 >TRP^A 105 7.70 23.50 52.21 4.37 22.00 50.64 6.03 22.75 51.42 3 0 10.39 -999 ? O3 UNL A 200 >PRO.A 106 11.93 26.02 53.79 10.31 26.47 52.36 11.12 26.24 53.08 3 0 -4.27 -999 ? O3 UNL A 200s >MET?A 107 11.25 24.97 48.40 7.41 23.28 47.65 9.33 24.13 48.02 2 0 10.89 -999 ? O3 UNL A 200 >PHE.A 108 15.81 24.51 48.01 16.61 24.80 50.68 16.21 24.66 49.34 3 0 5.24 -999 ? O8 UNL A 200 >ASP~A 109 16.20 26.97 42.06 16.72 26.74 40.07 16.47 26.85 41.07 2 0 11.06 -999 ? O8 UNL B 200 >PRO~A 110 15.26 22.45 39.78 16.33 22.99 41.65 15.79 22.72 40.72 3 0 8.74 -999 ? O8 UNL B 200 >LYS~A 111 19.96 23.30 39.82 17.77 26.35 35.60 18.86 24.82 37.71 2 0 10.86 -999 ? O7 UNL B 200 >ALA~A 112 22.21 24.03 42.87 22.14 25.24 43.76 22.18 24.64 43.32 2 0 11.81 -999 ? O8 UNL A 200 >VAL~A 113 20.71 20.97 44.62 18.88 20.67 45.77 19.79 20.82 45.19 3 0 11.30 -999 ? O8 UNL A 200 >MET?A 114 21.35 18.60 41.67 18.54 18.21 38.56 19.95 18.41 40.12 2 0 10.04 -999 ? O7 UNL B 200 >GLU~A 115 25.09 22.07 39.84 25.28 24.21 39.89 25.18 23.14 39.86 2 0 16.85 -999 ? O8 UNL A 200 >ASN~A 116 26.94 19.55 45.30 28.34 18.63 46.67 27.64 19.09 45.98 2 0 16.25 -999 ? O7 UNL A 200 >PRO~A 117 22.98 15.31 44.88 23.60 16.95 46.28 23.29 16.13 45.58 3 0 15.43 -999 ? O8 UNL A 200 >ASP~A 118 26.58 15.27 49.94 26.29 13.17 49.68 26.43 14.22 49.81 2 0 17.13 -999 ? O1 SO4 C 201 >ALA~A 119 26.26 19.77 50.07 26.78 20.61 48.92 26.52 20.19 49.49 2 0 13.07 -999 ? O7 UNL A 200 >LEU~A 120 21.35 20.37 49.76 19.41 21.38 49.86 20.38 20.88 49.81 3 0 8.48 -999 ? O7 UNL A 200 >ILE~A 121 22.04 16.73 53.55 21.67 16.34 54.17 21.86 16.53 53.86 3 0 11.21 -999 ? O7 UNL A 200 >GLN~A 122 27.24 17.85 54.40 28.82 17.43 53.02 28.03 17.64 53.71 2 0 15.13 -999 ? O7 UNL A 200 >TRP~A 123 24.33 26.35 54.23 20.66 26.98 53.03 22.50 26.67 53.63 3 0 5.78 -999 ? O7 UNL A 200 >LEU~A 124 19.73 21.42 55.57 18.28 22.03 54.10 19.00 21.73 54.83 3 0 -5.24 -999 ? O7 UNL A 200s >THR~A 125 21.96 20.15 59.18 22.01 18.15 58.26 21.99 19.15 58.72 2 0 10.30 -999 ? O7 UNL A 200 >GLY~A 126 25.46 21.56 59.85 25.30 20.76 59.68 25.38 21.16 59.76 1 0 10.97 -999 ? O7 UNL A 200 >ASP.A 128 29.86 16.20 57.42 29.77 14.44 58.59 29.81 15.32 58.01 2 0 17.99 -999 ? O7 UNL A 200 >TYR.A 129 28.58 23.41 56.60 28.45 25.82 55.18 28.52 24.61 55.89 3 0 11.79 -999 ? O7 UNL A 200 >ALA~B 2 -10.25 38.87 36.71 -9.64 40.18 36.22 -9.94 39.52 36.46 2 0 13.87 -999 ? O2 SO4 B 201 >THR~B 3 -8.20 37.49 39.68 -7.44 38.25 41.57 -7.82 37.87 40.62 2 0 9.76 -999 ? O2 SO4 B 201 >TYR~B 6 -4.98 36.16 36.04 -4.61 37.84 33.82 -4.79 37.00 34.93 3 0 12.50 -999 ? O2 SO4 B 201 >HIS~B 7 -6.80 32.01 41.77 -6.01 32.98 43.46 -6.40 32.50 42.61 3 0 -4.15 -999 ? O2 SO4 B 201s >ILE~B 9 -5.01 31.09 33.68 -4.71 32.04 32.65 -4.86 31.56 33.16 3 0 11.42 -999 ? O2 SO4 B 201 >LEU~B 10 -2.49 28.86 37.96 -1.15 30.60 38.14 -1.82 29.73 38.05 3 0 8.16 -999 ? O1 SO4 B 201 >LYS~B 11 -5.18 25.29 37.36 -9.15 26.89 41.92 -7.16 26.09 39.64 2 0 -2.94 -999 ? O3 SO4 B 201s >LYS~B 12 -5.59 24.63 33.61 -10.25 25.14 31.10 -7.92 24.88 32.36 2 0 13.50 -999 ? O2 SO4 B 201 >TYR~B 13 0.62 25.69 33.55 3.31 25.16 33.14 1.96 25.43 33.35 3 0 -4.58 -999 ? O1 UNL B 200s >PHE~B 14 -0.81 23.41 38.21 0.73 25.38 39.55 -0.04 24.39 38.88 3 0 6.55 -999 ? O3 UNL B 200 >LEU~B 15 -5.67 20.22 34.74 -7.07 20.13 36.43 -6.37 20.18 35.58 3 0 11.21 -999 ? O3 SO4 B 201 >SER~B 16 -2.57 19.75 31.22 -2.96 21.95 30.30 -2.77 20.85 30.76 2 0 9.95 -999 ? O1 UNL B 200 >PHE~B 17 1.95 18.99 33.59 3.64 21.14 32.97 2.79 20.07 33.28 3 0 -4.88 -999 ? O1 UNL B 200s >GLU~B 18 -3.98 15.39 35.20 -5.93 15.55 36.05 -4.95 15.47 35.62 2 0 14.12 -999 ? O3 SO4 B 201 >THR~B 19 -3.26 14.52 29.41 -4.99 15.80 29.36 -4.13 15.16 29.38 2 0 14.34 -999 ? O1 UNL B 200 >GLY~B 20 -0.41 16.32 27.63 -1.22 16.56 27.61 -0.81 16.44 27.62 1 0 11.57 -999 ? O5 UNL B 200 >ASP.B 21 -4.51 18.17 25.86 -5.74 19.61 24.83 -5.12 18.89 25.34 2 0 15.55 -999 ? O1 UNL B 200 >PHE.B 22 0.27 21.91 27.62 1.67 20.58 29.64 0.97 21.25 28.63 3 0 7.86 -999 ? O1 UNL B 200 >SER.B 23 -4.66 23.76 24.18 -6.40 22.12 23.69 -5.53 22.94 23.94 2 0 16.34 -999 ? O1 UNL B 200 >GLN.B 24 -8.45 23.01 27.25 -9.54 23.78 25.64 -8.99 23.39 26.44 2 0 17.78 -999 ? O1 UNL B 200 >VAL.B 25 -4.04 27.07 28.65 -2.33 26.33 29.84 -3.19 26.70 29.24 3 0 10.93 -999 ? O1 UNL B 200 >GLN.B 26 -6.24 31.48 28.78 -7.04 31.14 26.86 -6.64 31.31 27.82 2 0 16.80 -999 ? O1 UNL B 200 >PHE^B 27 0.85 29.17 27.24 1.37 26.84 28.71 1.11 28.01 27.98 3 0 9.07 -999 ? O1 UNL B 200 >SER^B 28 1.21 34.88 26.12 2.51 36.96 26.47 1.86 35.92 26.29 2 0 15.83 -999 ? O1 UNL B 200 >CYH^B 29 3.01 35.41 22.80 2.56 38.15 22.27 2.78 36.78 22.54 2 0 19.12 -999 ? O1 UNL B 200 >ASN^B 30 6.04 37.89 25.58 5.77 39.40 24.12 5.90 38.65 24.85 2 0 18.73 -999 ? O1 UNL B 200 >LEU^B 31 5.34 31.94 26.75 4.90 30.31 28.08 5.12 31.13 27.42 3 0 10.15 -999 ? O1 UNL B 200 >GLU^B 32 10.60 34.29 27.79 12.37 35.48 27.93 11.49 34.89 27.86 2 0 14.83 -999 ? O1 UNL B 200 >PHE^B 33 9.42 26.75 30.98 8.88 24.61 32.71 9.15 25.68 31.85 3 0 -4.37 -999 ? O1 UNL B 200s >LEU.B 34 13.42 29.58 34.43 15.44 30.34 34.85 14.43 29.96 34.64 3 0 10.53 -999 ? O1 UNL B 200 >SER.B 35 13.88 25.03 32.72 14.61 23.10 31.45 14.24 24.07 32.08 2 0 6.91 -999 ? O6 UNL B 200 >PRO.B 36 13.23 21.96 35.81 14.96 23.13 35.00 14.09 22.55 35.41 3 0 5.67 -999 ? O7 UNL B 200 >ILE.B 37 17.24 20.09 31.98 16.26 19.10 31.55 16.75 19.59 31.76 3 0 8.24 -999 ? O6 UNL B 200 >SER.B 38 19.02 24.69 31.16 19.14 25.85 29.04 19.08 25.27 30.10 2 0 12.71 -999 ? O6 UNL B 200 >GLY.B 39 20.49 28.08 32.19 19.94 27.93 31.57 20.21 28.01 31.88 1 0 14.15 -999 ? O6 UNL B 200 >ASN.B 40 19.33 30.06 27.92 21.25 30.96 27.98 20.29 30.51 27.95 2 0 17.44 -999 ? O6 UNL B 200 >THR.B 41 14.99 30.15 29.21 14.43 32.21 29.70 14.71 31.18 29.46 2 0 12.81 -999 ? O1 UNL B 200 >LEU^B 42 12.03 27.02 26.86 12.85 25.03 27.10 12.44 26.02 26.98 3 0 9.54 -999 ? O5 UNL B 200 >LYS^B 43 11.18 30.97 24.50 15.98 32.71 26.04 13.58 31.84 25.27 2 0 15.72 -999 ? O1 UNL B 200 >GLY~B 44 7.63 30.81 23.15 7.92 30.24 23.65 7.77 30.52 23.40 1 0 13.24 -999 ? O1 UNL B 200 >THR~B 45 4.97 28.09 23.10 3.03 28.99 22.67 4.00 28.54 22.89 2 0 13.03 -999 ? O1 UNL B 200 >GLU~B 46 8.48 28.50 19.07 7.66 30.43 19.55 8.07 29.47 19.31 2 0 16.19 -999 ? O1 UNL B 200 >GLU~B 47 11.78 27.26 21.66 13.55 28.38 22.11 12.67 27.82 21.88 2 0 14.88 -999 ? O5 UNL B 200 >VAL~B 48 7.99 25.42 25.86 7.39 26.88 27.38 7.69 26.15 26.62 3 0 8.10 -999 ? O1 UNL B 200 >ILE~B 49 3.89 23.46 23.94 2.43 23.64 23.86 3.16 23.55 23.90 3 0 10.64 -999 ? O1 UNL B 200 >PRO~B 50 7.60 21.70 21.31 6.96 20.99 23.32 7.28 21.35 22.31 3 0 11.64 -999 ? O5 UNL B 200 >PHE~B 51 10.67 21.10 28.49 11.51 20.48 31.11 11.09 20.79 29.80 3 0 -4.74 -999 ? O6 UNL B 200s >LEU~B 52 5.23 21.21 28.88 5.55 22.99 30.10 5.39 22.10 29.49 3 0 -4.91 -999 ? O1 UNL B 200s >LYS~B 53 4.57 17.42 26.44 0.80 19.94 23.46 2.69 18.68 24.95 2 0 12.44 -999 ? O1 UNL B 200 >GLY~B 54 7.74 15.27 26.78 7.24 15.60 27.38 7.49 15.43 27.08 1 0 8.80 -999 ? O6 UNL B 200 >VAL~B 55 7.62 15.54 30.57 8.41 16.98 32.00 8.02 16.26 31.28 3 0 4.87 -999 ? O6 UNL B 200 >THR~B 56 3.87 14.66 30.59 2.69 15.94 29.29 3.28 15.30 29.94 2 0 8.82 -999 ? O5 UNL B 200 >THR~B 57 4.72 11.27 28.95 6.02 11.51 27.21 5.37 11.39 28.08 2 0 11.40 -999 ? O6 UNL B 200 >ARG.B 58 10.18 10.32 31.30 10.70 12.74 29.44 10.44 11.53 30.37 2 0 8.96 -999 ? O6 UNL B 200 >VAL^B 59 3.68 11.81 34.61 3.22 13.92 34.97 3.45 12.86 34.79 3 0 8.92 -999 ? O7 UNL B 200 >ALA^B 60 1.18 9.34 36.18 1.68 8.26 37.22 1.43 8.80 36.70 2 0 11.58 -999 ? O2 SO4 C 201 >GLU^B 61 -2.18 11.48 40.52 -2.19 10.31 42.32 -2.19 10.89 41.42 2 0 11.82 -999 ? O2 SO4 C 201 >VAL^B 62 -1.23 15.50 39.19 -1.01 17.04 37.68 -1.12 16.27 38.44 3 0 10.19 -999 ? O3 UNL B 200 >ASN^B 63 -1.96 16.28 43.76 -2.92 16.93 45.54 -2.44 16.60 44.65 2 0 10.95 -999 ? O3 SO4 B 201 >ILE^B 64 -4.06 21.56 41.98 -4.40 22.37 40.89 -4.23 21.96 41.43 3 0 6.60 -999 ? O1 SO4 B 201 >MET?B 65 -2.71 22.08 46.42 0.57 19.80 48.01 -1.07 20.94 47.22 2 0 10.55 -999 ? O1 SO4 B 201 >SER^B 66 -2.95 25.88 46.04 -1.02 26.55 47.44 -1.99 26.21 46.74 2 0 -5.67 -999 ? O1 SO4 B 201s >THR^B 67 -2.78 28.88 43.69 -4.17 28.33 42.08 -3.47 28.60 42.89 2 0 -3.29 -999 ? O1 SO4 B 201s >THR^B 68 -1.82 32.41 44.76 -0.70 32.65 46.60 -1.26 32.53 45.68 2 0 7.62 -999 ? O1 SO4 B 201 >VAL^B 69 -2.24 35.60 42.61 -3.49 35.37 40.70 -2.87 35.48 41.66 3 0 8.58 -999 ? O2 SO4 B 201 >GLU^B 70 -0.31 41.04 44.69 1.03 41.57 46.22 0.36 41.31 45.45 2 0 15.69 -999 ? O2 SO4 B 201 >TYR.B 71 -2.32 40.91 37.25 -1.96 41.26 34.51 -2.14 41.09 35.88 3 0 15.71 -999 ? O2 SO4 B 201 >PRO.B 72 2.72 41.87 37.21 0.94 40.76 37.98 1.83 41.32 37.59 3 0 16.97 -999 ? O2 SO4 B 201 >ARG^B 73 5.46 39.58 41.86 3.58 41.90 42.67 4.52 40.74 42.26 2 0 17.37 -999 ? O2 SO4 B 201 >ALA^B 74 1.44 34.31 40.76 0.39 33.87 39.74 0.92 34.09 40.25 2 0 10.30 -999 ? O1 SO4 B 201 >SER^B 75 2.50 31.06 42.38 2.68 31.88 44.72 2.59 31.47 43.55 2 0 9.68 -999 ? O1 SO4 B 201 >GLY^B 76 1.18 27.57 42.90 1.99 27.55 43.00 1.58 27.56 42.95 1 0 7.33 -999 ? O1 SO4 B 201 >VAL^B 77 1.88 24.49 45.03 2.40 24.43 47.17 2.14 24.46 46.10 3 0 8.70 -999 ? O1 SO4 B 201 >TRP^B 78 2.88 22.77 41.06 2.62 20.90 37.64 2.75 21.83 39.35 3 0 -4.67 -999 ? O3 UNL B 200s >GLN^B 79 2.17 17.32 45.37 1.54 15.97 46.90 1.85 16.65 46.13 2 0 10.88 -999 ? O4 SO4 C 201 >MET?B 80 3.31 15.27 40.02 4.22 17.41 36.45 3.76 16.34 38.23 2 0 5.21 -999 ? O9 UNL B 200 >ARG^B 81 1.77 8.53 41.89 1.73 8.95 44.96 1.75 8.74 43.42 2 0 7.07 -999 ? O2 SO4 C 201 >THR^B 82 6.13 10.20 37.88 8.18 10.08 38.61 7.16 10.14 38.25 2 0 8.48 -999 ? O2 SO4 C 201 >THR.B 83 5.34 7.06 35.84 5.48 7.51 33.79 5.41 7.29 34.81 2 0 10.37 -999 ? O4 SO4 B 202 >LYS.B 84 7.86 5.26 38.16 13.55 4.94 35.55 10.70 5.10 36.86 2 0 -2.80 -999 ? O4 SO4 B 202s >GLY.B 85 5.93 6.48 41.25 6.53 6.93 41.07 6.23 6.70 41.16 1 0 5.95 -999 ? O2 SO4 C 201 >THR.B 86 8.13 9.29 42.66 10.21 9.83 42.51 9.17 9.56 42.58 2 0 5.16 -999 ? O2 SO4 C 201 >LEU^B 87 5.02 11.76 45.27 3.14 12.71 45.62 4.08 12.23 45.45 3 0 6.68 -999 ? O2 SO4 C 201 >TYR^B 88 9.37 15.07 41.79 11.60 13.50 41.14 10.48 14.28 41.47 3 0 7.98 -999 ? O8 UNL B 200 >THR^B 89 6.05 18.55 45.17 5.12 18.61 47.09 5.59 18.58 46.13 2 0 11.37 -999 ? O9 UNL B 200 >LEU^B 90 6.36 21.65 41.75 6.77 20.02 40.35 6.57 20.84 41.05 3 0 -4.87 -999 ? O9 UNL B 200s >HIS^B 91 6.19 27.23 45.76 5.43 28.99 46.61 5.81 28.11 46.18 3 0 10.98 -999 ? O3 UNL A 200 >ASN^B 92 4.99 26.84 39.47 5.58 25.09 38.43 5.29 25.97 38.95 2 0 -2.84 -999 ? O3 UNL B 200s >PHE^B 93 7.92 33.10 40.05 7.72 35.85 39.39 7.82 34.48 39.72 3 0 11.83 -999 ? O3 UNL B 200 >PHE^B 94 2.79 30.70 37.25 2.24 27.96 37.17 2.51 29.33 37.21 3 0 6.91 -999 ? O3 UNL B 200 >ARG^B 95 7.53 38.21 35.38 10.54 37.33 35.57 9.03 37.77 35.47 2 0 14.54 -999 ? O1 UNL B 200 >LEU^B 96 -0.18 36.84 34.96 -0.94 35.17 36.06 -0.56 36.00 35.51 3 0 13.17 -999 ? O2 SO4 B 201 >ASP^B 97 1.13 39.64 30.21 1.02 38.33 28.56 1.07 38.98 29.38 2 0 16.56 -999 ? O1 UNL B 200 >GLU.B 98 -2.97 42.89 29.31 -0.94 43.56 28.93 -1.95 43.22 29.12 2 0 21.82 -999 ? O1 UNL B 200 >GLU.B 99 -2.11 38.10 25.20 -0.94 38.13 23.44 -1.52 38.11 24.32 2 0 19.37 -999 ? O1 UNL B 200 >GLY^B 100 -2.34 34.70 30.40 -1.69 35.21 30.22 -2.02 34.96 30.31 1 0 14.45 -999 ? O1 UNL B 200 >ILE^B 101 0.98 31.47 31.76 1.11 30.29 32.59 1.05 30.88 32.17 3 0 9.09 -999 ? O1 UNL B 200 >VAL^B 102 4.03 34.79 30.33 4.52 36.95 30.27 4.28 35.87 30.30 3 0 13.01 -999 ? O1 UNL B 200 >TYR^B 103 8.92 34.01 33.70 11.65 33.40 34.09 10.28 33.71 33.90 3 0 10.98 -999 ? O1 UNL B 200 >VAL^B 104 6.95 29.91 34.38 5.48 28.31 33.88 6.22 29.11 34.13 3 0 5.54 -999 ? O1 UNL B 200 >TRP^B 105 12.41 28.69 38.15 13.91 31.89 39.86 13.16 30.29 39.01 3 0 10.46 -999 ? O3 UNL B 200 >PRO^B 106 9.73 24.51 36.50 9.39 26.03 38.10 9.56 25.27 37.30 3 0 -4.32 -999 ? O3 UNL B 200s >MET?B 107 10.97 24.92 41.94 12.71 28.74 42.74 11.84 26.83 42.34 2 0 10.91 -999 ? O3 UNL B 200 >PHE^B 108 11.52 20.35 42.16 10.99 19.55 39.52 11.26 19.95 40.84 3 0 5.18 -999 ? O8 UNL B 200 >ASP~B 109 9.18 19.84 48.21 9.56 19.22 50.16 9.37 19.53 49.19 2 0 11.17 -999 ? O8 UNL A 200 >PRO~B 110 13.78 20.55 50.36 13.17 19.54 48.49 13.47 20.04 49.43 3 0 8.94 -999 ? O8 UNL A 200 >LYS~B 111 12.81 15.84 50.18 9.95 18.07 54.62 11.38 16.96 52.40 2 0 10.85 -999 ? O6 UNL A 200 >ALA~B 112 12.01 13.77 47.04 10.80 13.94 46.15 11.40 13.86 46.59 2 0 6.81 -999 ? O1 SO4 C 201 >VAL~B 113 15.12 15.18 45.33 15.30 17.01 44.15 15.21 16.09 44.74 3 0 10.53 -999 ? O1 SO4 C 201 >MET?B 114 17.51 14.45 48.25 17.88 17.32 51.36 17.70 15.88 49.81 2 0 9.98 -999 ? O7 UNL A 200 >GLU~B 115 14.35 11.08 50.48 12.36 10.86 51.17 13.35 10.97 50.82 2 0 5.13 -999 ? O1 SO4 C 201 >ASN~B 116 16.06 8.96 44.43 16.81 7.73 42.80 16.43 8.34 43.61 2 0 7.56 -999 ? O4 SO4 B 202 >PRO~B 117 20.65 12.44 45.08 18.88 12.22 43.68 19.77 12.33 44.38 3 0 11.32 -999 ? O1 SO4 C 201 >ASP~B 118 20.47 9.55 39.80 22.57 9.75 40.14 21.52 9.65 39.97 2 0 11.07 -999 ? O1 SO4 B 202 >ALA~B 119 15.97 10.20 39.50 15.02 9.62 40.56 15.49 9.91 40.03 2 0 7.31 -999 ? O4 SO4 B 202 >LEU~B 120 15.35 15.09 39.94 14.27 17.03 39.87 14.81 16.06 39.90 3 0 8.18 -999 ? O8 UNL B 200 >ILE~B 121 18.97 14.57 35.96 19.31 14.86 35.29 19.14 14.72 35.62 3 0 11.10 -999 ? O7 UNL B 200 >GLN~B 122 17.91 9.37 35.31 18.33 7.67 36.54 18.12 8.52 35.92 2 0 6.39 -999 ? O4 SO4 B 202 >TRP~B 123 9.42 12.08 35.42 8.60 15.69 36.75 9.01 13.89 36.09 3 0 5.86 -999 ? O7 UNL B 200 >LEU~B 124 14.18 16.72 34.26 13.57 18.17 35.73 13.88 17.44 34.99 3 0 -5.16 -999 ? O7 UNL B 200s >THR~B 125 15.33 14.58 30.58 17.36 14.40 31.33 16.34 14.49 30.95 2 0 10.42 -999 ? O7 UNL B 200 >GLY~B 126 13.95 11.08 29.95 14.74 11.29 30.07 14.35 11.19 30.01 1 0 11.07 -999 ? O4 SO4 B 202 >LYS.B 127 17.63 9.97 29.53 23.06 9.88 29.59 20.34 9.93 29.56 2 0 13.31 -999 ? O1 SO4 B 202 >ASP.B 128 19.61 6.94 32.23 21.31 6.92 31.00 20.46 6.93 31.62 2 0 9.77 -999 ? O1 SO4 B 202 >TYR.B 129 12.38 7.96 33.02 10.00 8.02 34.53 11.19 7.99 33.77 3 0 6.85 -999 ? O4 SO4 B 202 >ALA~C 2 -2.03 9.76 56.44 -3.40 9.19 56.71 -2.72 9.47 56.58 2 0 13.90 -999 ? O4 SO4 C 201 >THR~C 3 -0.74 7.73 53.42 -1.53 7.02 51.53 -1.13 7.37 52.48 2 0 9.86 -999 ? O4 SO4 C 201 >TYR~C 6 0.79 4.39 56.88 -0.97 4.03 59.04 -0.09 4.21 57.96 3 0 12.54 -999 ? O4 SO4 C 201 >HIS~C 7 4.61 6.43 51.16 3.64 5.51 49.55 4.13 5.97 50.36 3 0 4.35 -999 ? O4 SO4 C 201 >GLU~C 8 7.37 10.39 55.52 9.06 10.12 54.20 8.21 10.26 54.86 2 0 6.04 -999 ? O4 SO4 C 201 >ILE~C 9 5.83 4.51 59.20 4.92 4.21 60.26 5.38 4.36 59.73 3 0 11.55 -999 ? O4 SO4 C 201 >LEU~C 10 7.84 2.02 54.90 6.16 0.68 54.76 7.00 1.35 54.83 3 0 8.12 -999 ? O3 SO4 C 201 >LYS~C 11 11.48 4.67 55.29 8.89 6.95 51.30 10.18 5.81 53.30 2 0 -2.61 -999 ? O4 SO4 C 201s >LYS~C 12 12.35 5.11 58.97 12.52 9.54 61.69 12.43 7.33 60.33 2 0 13.74 -999 ? O4 SO4 C 201 >TYR~C 13 11.33 -1.04 59.13 11.83 -3.76 59.49 11.58 -2.40 59.31 3 0 -4.63 -999 ? O1 UNL C 200s >PHE~C 14 13.35 0.29 54.33 11.35 -1.16 53.01 12.35 -0.44 53.67 3 0 6.63 -999 ? O3 UNL C 200 >LEU~C 15 16.72 5.12 57.58 16.78 6.45 55.85 16.75 5.78 56.71 3 0 10.99 -999 ? O1 SO4 C 201 >SER~C 16 17.24 2.10 61.11 15.19 2.65 62.26 16.22 2.37 61.68 2 0 10.16 -999 ? O1 UNL C 200 >PHE~C 17 17.90 -2.52 58.75 15.76 -4.26 59.43 16.83 -3.39 59.09 3 0 -4.78 -999 ? O1 UNL C 200s >GLU~C 18 21.55 3.41 57.02 21.33 5.40 56.26 21.44 4.41 56.64 2 0 13.97 -999 ? O1 SO4 C 201 >THR~C 19 22.54 2.61 62.83 21.40 4.46 62.88 21.97 3.53 62.86 2 0 14.37 -999 ? O1 UNL C 200 >GLY.C 20 20.81 -0.20 64.71 20.58 0.60 64.72 20.70 0.20 64.72 1 0 11.60 -999 ? O5 UNL C 200 >ASP.C 21 19.12 3.85 66.58 17.81 5.02 67.80 18.46 4.44 67.19 2 0 15.56 -999 ? O1 UNL C 200 >PHE.C 22 15.25 -0.84 64.76 16.53 -2.24 62.69 15.89 -1.54 63.73 3 0 7.73 -999 ? O1 UNL C 200 >SER.C 23 13.65 3.89 68.49 15.38 5.51 69.00 14.51 4.70 68.74 2 0 14.77 -999 ? O5 UNL D 200 >GLN.C 24 14.01 7.96 65.52 13.25 9.16 67.05 13.63 8.56 66.29 2 0 16.53 -999 ? O5 UNL D 200 >VAL.C 25 10.13 3.49 64.19 10.88 1.92 62.85 10.50 2.70 63.52 3 0 10.96 -999 ? O1 UNL C 200 >GLN.C 26 5.74 5.80 64.30 5.58 6.41 66.34 5.66 6.11 65.32 2 0 17.08 -999 ? O1 UNL C 200 >PHE^C 27 7.88 -1.37 65.55 10.25 -1.87 64.15 9.06 -1.62 64.85 3 0 9.16 -999 ? O1 UNL C 200 >SER^C 28 2.29 -1.72 66.71 0.24 -2.96 66.47 1.26 -2.34 66.59 2 0 15.79 -999 ? O1 UNL C 200 >CYH^C 29 1.92 -3.54 70.07 -0.82 -3.15 70.66 0.55 -3.35 70.36 2 0 19.01 -999 ? O1 UNL C 200 >ASN^C 30 -0.69 -6.41 67.27 -2.21 -6.12 68.74 -1.45 -6.27 68.01 2 0 18.65 -999 ? O1 UNL C 200 >LEU^C 31 5.21 -5.77 66.00 6.97 -5.41 64.72 6.09 -5.59 65.36 3 0 10.07 -999 ? O1 UNL C 200 >GLU^C 32 2.99 -11.28 65.13 1.63 -12.88 64.89 2.31 -12.08 65.01 2 0 14.77 -999 ? O1 UNL C 200 >PHE^C 33 10.17 -9.90 61.55 12.25 -9.38 59.81 11.21 -9.64 60.68 3 0 -4.34 -999 ? O1 UNL C 200s >LEU.C 34 7.21 -13.84 58.17 7.19 -15.63 56.84 7.20 -14.73 57.50 3 0 10.24 -999 ? O1 UNL C 200 >SER.C 35 11.82 -14.40 59.71 13.80 -15.09 60.97 12.81 -14.74 60.34 2 0 6.80 -999 ? O6 UNL C 200 >PRO.C 36 15.10 -13.98 56.81 13.61 -15.57 57.42 14.36 -14.78 57.12 3 0 5.81 -999 ? O7 UNL C 200 >ILE.C 37 16.79 -17.75 60.40 17.74 -16.75 60.81 17.27 -17.25 60.60 3 0 8.15 -999 ? O6 UNL C 200 >SER.C 38 12.26 -19.63 61.36 11.09 -19.62 63.51 11.67 -19.62 62.43 2 0 12.64 -999 ? O6 UNL C 200 >GLY.C 39 8.81 -21.06 60.54 8.99 -20.52 61.17 8.90 -20.79 60.85 1 0 14.16 -999 ? O6 UNL C 200 >ASN.C 40 7.33 -19.88 64.98 6.73 -21.93 65.20 7.03 -20.90 65.09 2 0 17.29 -999 ? O6 UNL C 200 >THR.C 41 6.80 -15.55 63.50 4.70 -15.07 63.08 5.75 -15.31 63.29 2 0 12.96 -999 ? O1 UNL C 200 >LEU^C 42 10.02 -12.55 65.64 12.01 -13.37 65.31 11.02 -12.96 65.47 3 0 9.40 -999 ? O5 UNL C 200 >LYS^C 43 6.27 -11.67 68.24 4.52 -16.43 66.72 5.39 -14.05 67.48 2 0 15.59 -999 ? O1 UNL C 200 >GLY~C 44 6.46 -8.08 69.41 7.03 -8.43 68.95 6.75 -8.26 69.18 1 0 13.02 -999 ? O1 UNL C 200 >THR~C 45 9.37 -5.65 69.50 8.62 -3.67 69.92 8.99 -4.66 69.71 2 0 12.74 -999 ? O1 UNL C 200 >GLU~C 46 8.76 -9.12 73.43 6.89 -8.11 73.10 7.83 -8.61 73.26 2 0 16.07 -999 ? O1 UNL C 200 >GLU~C 47 10.10 -12.55 70.82 8.83 -14.22 70.35 9.46 -13.38 70.59 2 0 14.73 -999 ? O5 UNL C 200 >VAL~C 48 11.87 -8.59 66.71 10.37 -7.96 65.19 11.12 -8.28 65.95 3 0 8.00 -999 ? O1 UNL C 200 >ILE~C 49 14.04 -4.61 68.71 14.10 -3.50 67.79 14.07 -4.06 68.25 3 0 10.14 -999 ? O1 UNL C 200 >PRO~C 50 15.68 -8.41 71.10 16.43 -7.71 69.10 16.05 -8.06 70.10 3 0 11.57 -999 ? O5 UNL C 200 >PHE~C 51 16.00 -11.28 63.90 16.44 -12.09 61.26 16.22 -11.68 62.58 3 0 -4.68 -999 ? O6 UNL C 200s >LEU~C 52 16.01 -5.80 63.59 14.21 -6.05 62.29 15.11 -5.92 62.94 3 0 -4.86 -999 ? O1 UNL C 200s >LYS~C 53 19.89 -5.18 65.80 18.35 -2.77 71.15 19.12 -3.97 68.48 2 0 14.13 -999 ? O5 UNL C 200 >GLY~C 54 22.00 -8.36 65.45 21.65 -7.85 64.85 21.82 -8.10 65.15 1 0 8.86 -999 ? O6 UNL C 200 >VAL~C 55 21.58 -8.23 61.67 20.20 -9.07 60.14 20.89 -8.65 60.90 3 0 4.97 -999 ? O6 UNL C 200 >THR~C 56 22.49 -4.50 61.61 21.17 -3.33 62.90 21.83 -3.92 62.25 2 0 8.78 -999 ? O6 UNL C 200 >THR~C 57 25.95 -5.37 63.03 25.78 -6.65 64.76 25.86 -6.01 63.90 2 0 11.45 -999 ? O6 UNL C 200 >ARG.C 58 26.65 -10.87 60.60 24.29 -11.20 62.56 25.47 -11.03 61.58 2 0 8.87 -999 ? O6 UNL C 200 >VAL^C 59 25.08 -4.26 57.52 22.92 -3.86 57.28 24.00 -4.06 57.40 3 0 8.85 -999 ? O7 UNL C 200 >ALA^C 60 27.13 -1.50 55.89 28.30 -1.74 54.90 27.71 -1.62 55.40 2 0 13.79 -999 ? O8 UNL C 200 >GLU^C 61 26.88 1.55 51.73 28.72 0.46 51.60 27.80 1.00 51.67 2 0 16.01 -999 ? O8 UNL C 200 >VAL^C 62 21.28 0.82 53.03 19.88 0.53 54.69 20.58 0.68 53.86 3 0 10.38 -999 ? O3 UNL C 200 >ASN^C 63 20.30 1.69 48.57 19.55 2.65 46.81 19.92 2.17 47.69 2 0 10.51 -999 ? O1 SO4 B 202 >ILE^C 64 14.93 3.52 50.57 13.97 3.74 51.68 14.45 3.63 51.13 3 0 6.46 -999 ? O1 SO4 C 201 >MET?C 65 14.42 2.12 46.12 16.52 -1.12 44.24 15.47 0.50 45.18 2 0 7.07 -999 ? O3 SO4 B 202 >SER^C 66 10.65 2.49 46.59 9.94 0.58 45.24 10.30 1.53 45.92 2 0 -5.70 -999 ? O3 SO4 C 201s >THR^C 67 7.73 2.23 48.99 8.42 3.58 50.57 8.07 2.90 49.78 2 0 -3.14 -999 ? O3 SO4 C 201s >THR^C 68 4.12 1.37 48.13 3.83 0.26 46.28 3.98 0.82 47.21 2 0 7.52 -999 ? O3 SO4 C 201 >VAL^C 69 1.13 1.81 50.42 1.38 3.01 52.24 1.25 2.41 51.33 3 0 8.72 -999 ? O4 SO4 C 201 >GLU^C 70 -4.39 -0.20 48.60 -4.89 -1.47 46.98 -4.64 -0.84 47.79 2 0 15.54 -999 ? O3 SO4 C 201 >TYR.C 71 -4.26 1.77 56.00 -4.68 1.26 58.72 -4.47 1.51 57.36 3 0 16.16 -999 ? O4 SO4 C 201 >PRO.C 72 -5.04 -3.32 55.90 -3.98 -1.49 55.13 -4.51 -2.40 55.52 3 0 17.21 -999 ? O4 SO4 C 201 >ARG^C 73 -2.77 -6.01 51.06 -5.02 -7.98 50.18 -3.90 -6.99 50.62 2 0 -19.50 -999 ? O3 SO4 C 201s >ALA^C 74 2.37 -1.94 52.09 2.89 -0.94 53.13 2.63 -1.44 52.61 2 0 10.15 -999 ? O3 SO4 C 201 >SER^C 75 5.55 -3.01 50.41 4.71 -3.12 48.10 5.13 -3.07 49.26 2 0 9.56 -999 ? O3 SO4 C 201 >GLY^C 76 9.05 -1.69 49.85 9.04 -2.50 49.68 9.04 -2.10 49.76 1 0 7.32 -999 ? O3 SO4 C 201 >VAL^C 77 12.02 -2.38 47.56 11.92 -2.90 45.44 11.97 -2.64 46.50 3 0 8.74 -999 ? O3 SO4 C 201 >TRP^C 78 13.89 -3.40 51.53 15.96 -3.13 54.85 14.92 -3.27 53.19 3 0 -4.71 -999 ? O3 UNL C 200s >GLN^C 79 19.04 -2.54 46.92 20.21 -1.97 45.26 19.63 -2.25 46.09 2 0 9.96 -999 ? O1 SO4 B 202 >MET?C 80 21.59 -3.69 52.10 19.53 -4.63 55.73 20.56 -4.16 53.91 2 0 5.29 -999 ? O9 UNL C 200 >ARG^C 81 28.62 -2.96 49.86 27.74 -2.95 46.88 28.18 -2.96 48.37 2 0 15.66 -999 ? O8 UNL C 200 >THR^C 82 26.73 -6.67 54.03 26.80 -8.72 53.20 26.77 -7.69 53.62 2 0 10.49 -999 ? O7 UNL C 200 >THR.C 83 29.94 -5.84 55.92 29.58 -6.02 58.01 29.76 -5.93 56.96 2 0 12.95 -999 ? O7 UNL C 200 >LYS.C 84 31.70 -8.38 53.52 32.06 -14.00 56.21 31.88 -11.19 54.87 2 0 15.51 -999 ? O7 UNL C 200 >GLY.C 85 30.51 -6.40 50.46 30.02 -6.97 50.66 30.27 -6.69 50.56 1 0 15.17 -999 ? O8 UNL C 200 >THR.C 86 27.54 -8.41 49.13 27.15 -10.53 49.07 27.35 -9.47 49.10 2 0 12.69 -999 ? O8 UNL C 200 >LEU^C 87 24.56 -5.36 46.86 23.55 -3.46 46.78 24.06 -4.41 46.82 3 0 12.75 -999 ? O8 UNL C 200 >TYR^C 88 21.68 -9.86 50.49 23.28 -12.10 51.00 22.48 -10.98 50.74 3 0 8.12 -999 ? O8 UNL C 200 >THR^C 89 18.01 -6.53 47.21 17.89 -5.58 45.25 17.95 -6.06 46.23 2 0 10.44 -999 ? O3 SO4 B 202 >LEU^C 90 14.94 -6.91 50.74 16.56 -7.46 52.08 15.75 -7.18 51.41 3 0 -4.84 -999 ? O9 UNL C 200s >HIS^C 91 9.32 -6.65 46.89 7.58 -5.81 46.08 8.45 -6.23 46.48 3 0 11.06 -999 ? O3 UNL C 200 >ASN^C 92 9.86 -5.44 53.12 11.63 -6.01 54.17 10.75 -5.73 53.65 2 0 -2.86 -999 ? O3 UNL C 200s >PHE^C 93 3.61 -8.49 52.65 0.90 -8.45 53.37 2.26 -8.47 53.01 3 0 11.83 -999 ? O3 UNL C 200 >PHE^C 94 6.08 -3.39 55.47 8.80 -2.70 55.43 7.44 -3.05 55.45 3 0 6.91 -999 ? O3 UNL C 200 >ARG^C 95 -1.48 -7.64 56.93 -0.90 -10.67 57.43 -1.19 -9.16 57.18 2 0 -14.85 -999 ? O1 UNL C 200s >LEU^C 96 0.03 -0.27 57.98 1.61 0.56 56.81 0.82 0.14 57.40 3 0 13.28 -999 ? O4 SO4 C 201 >ASP^C 97 -2.57 -1.45 62.82 -1.18 -1.48 64.39 -1.87 -1.46 63.61 2 0 16.50 -999 ? O1 UNL C 200 >GLU.C 99 -0.91 1.63 67.75 -0.85 0.39 69.43 -0.88 1.01 68.59 2 0 19.26 -999 ? O1 UNL C 200 >GLY^C 100 2.40 1.94 62.53 1.90 1.27 62.69 2.15 1.60 62.61 1 0 14.46 -999 ? O1 UNL C 200 >ILE^C 101 5.57 -1.46 61.01 6.71 -1.54 60.17 6.14 -1.50 60.59 3 0 9.08 -999 ? O1 UNL C 200 >VAL^C 102 2.25 -4.50 62.54 0.10 -4.93 62.60 1.18 -4.72 62.57 3 0 12.98 -999 ? O1 UNL C 200 >TYR^C 103 2.85 -9.30 59.03 3.39 -11.98 58.38 3.12 -10.64 58.71 3 0 11.00 -999 ? O1 UNL C 200 >VAL^C 104 6.96 -7.48 58.35 8.53 -6.07 58.88 7.75 -6.78 58.61 3 0 5.60 -999 ? O1 UNL C 200 >TRP^C 105 8.08 -12.87 54.46 4.86 -14.37 52.83 6.47 -13.62 53.64 3 0 10.38 -999 ? O3 UNL C 200 >PRO^C 106 12.40 -10.32 55.95 10.72 -9.91 54.52 11.56 -10.11 55.24 3 0 -4.31 -999 ? O3 UNL C 200s >MET?C 107 11.71 -11.49 50.66 7.92 -13.23 49.83 9.82 -12.36 50.24 2 0 10.94 -999 ? O3 UNL C 200 >PHE^C 108 16.27 -11.99 50.25 17.16 -11.47 52.88 16.72 -11.73 51.57 3 0 5.26 -999 ? O8 UNL C 200 >ASP~C 109 16.72 -9.70 44.24 17.23 -10.01 42.25 16.98 -9.85 43.25 2 0 12.02 -999 ? O3 SO4 B 202 >PRO~C 110 15.77 -14.35 42.15 16.89 -13.68 43.94 16.33 -14.02 43.05 3 0 13.97 -999 ? O8 UNL C 200 >LYS~C 111 20.51 -13.35 42.13 18.30 -10.48 37.72 19.41 -11.92 39.93 2 0 12.04 -999 ? O3 SO4 B 202 >ALA~C 112 22.69 -12.67 45.20 22.67 -11.44 46.08 22.68 -12.06 45.64 2 0 11.91 -999 ? O8 UNL C 200 >VAL~C 113 21.14 -15.64 47.08 19.26 -15.80 48.23 20.20 -15.72 47.65 3 0 11.30 -999 ? O8 UNL C 200 >MET?C 114 21.79 -18.05 44.13 18.96 -18.45 41.01 20.37 -18.25 42.57 2 0 17.91 -999 ? O8 UNL C 200 >GLU~C 115 25.61 -14.59 42.34 25.97 -12.50 42.56 25.79 -13.54 42.45 2 0 16.77 -999 ? O8 UNL C 200 >ASN~C 116 27.44 -16.84 47.62 28.85 -17.57 49.03 28.15 -17.21 48.33 2 0 16.31 -999 ? O7 UNL C 200 >PRO~C 117 23.42 -21.00 47.47 24.05 -19.36 48.83 23.73 -20.18 48.15 3 0 15.36 -999 ? O8 UNL C 200 >ASP~C 118 27.01 -21.08 52.44 26.87 -23.10 51.79 26.94 -22.09 52.11 2 0 17.41 -999 ? O7 UNL C 200 >ALA~C 119 26.59 -16.60 52.65 27.15 -15.75 51.52 26.87 -16.18 52.08 2 0 13.00 -999 ? O7 UNL C 200 >LEU~C 120 21.71 -15.91 52.22 19.82 -14.79 52.28 20.77 -15.35 52.25 3 0 8.36 -999 ? O7 UNL C 200 >ILE~C 121 22.21 -19.49 56.13 21.94 -19.81 56.87 22.08 -19.65 56.50 3 0 11.10 -999 ? O7 UNL C 200 >GLN~C 122 27.57 -18.49 56.85 29.33 -18.91 55.73 28.45 -18.70 56.29 2 0 15.31 -999 ? O7 UNL C 200 >TRP~C 123 24.77 -9.84 56.59 21.08 -9.28 55.37 22.92 -9.56 55.98 3 0 5.88 -999 ? O7 UNL C 200 >LEU~C 124 20.13 -14.71 58.00 18.70 -14.11 56.48 19.41 -14.41 57.24 3 0 -5.20 -999 ? O7 UNL C 200s >THR~C 125 22.30 -15.96 61.63 22.49 -17.99 60.83 22.39 -16.97 61.23 2 0 10.45 -999 ? O7 UNL C 200 >GLY~C 126 25.83 -14.59 62.16 25.65 -15.39 62.06 25.74 -14.99 62.11 1 0 11.06 -999 ? O7 UNL C 200 >ASP.C 128 30.15 -20.07 59.96 30.35 -21.78 61.20 30.25 -20.93 60.58 2 0 18.29 -999 ? O7 UNL C 200 >TYR.C 129 29.07 -12.86 59.05 28.91 -10.51 57.46 28.99 -11.68 58.26 3 0 12.00 -999 ? O7 UNL C 200 >ALA~D 2 -2.72 -9.46 85.52 -4.22 -9.21 85.82 -3.47 -9.34 85.67 2 0 23.60 -999 ? O3 UNL D 200 >THR~D 3 -1.07 -7.70 88.51 -1.69 -7.10 90.46 -1.38 -7.40 89.49 2 0 20.82 -999 ? O3 UNL D 200 >GLU~D 4 3.84 -11.71 88.03 5.32 -10.77 89.30 4.58 -11.24 88.67 2 0 19.46 -999 ? O3 UNL D 200 >LYS~D 5 2.22 -8.68 84.39 0.25 -6.43 79.30 1.24 -7.56 81.85 2 0 18.96 -999 ? O1 UNL D 200 >TYR~D 6 0.43 -4.06 85.03 -1.38 -3.78 82.87 -0.47 -3.92 83.95 3 0 17.25 -999 ? O1 UNL D 200 >HIS~D 7 4.52 -6.43 90.59 3.61 -5.64 92.30 4.06 -6.03 91.45 3 0 16.64 -999 ? O3 UNL D 200 >GLU~D 8 7.83 -9.41 83.63 7.12 -11.08 82.51 7.47 -10.25 83.07 2 0 18.96 -999 ? O1 UNL D 200 >ILE~D 9 5.49 -4.00 82.55 4.54 -3.70 81.54 5.02 -3.85 82.05 3 0 13.48 -999 ? O1 UNL D 200 >LEU~D 10 7.66 -1.98 87.17 5.97 -0.66 87.56 6.81 -1.32 87.37 3 0 10.36 -999 ? O3 UNL D 200 >LYS~D 11 11.19 -4.58 86.36 8.88 -7.67 90.54 10.04 -6.12 88.45 2 0 15.70 -999 ? O3 UNL D 200 >LYS~D 12 11.98 -4.68 82.63 11.61 -9.66 80.44 11.80 -7.17 81.54 2 0 16.95 -999 ? O1 UNL D 200 >TYR~D 13 10.95 1.50 82.88 11.58 4.19 82.59 11.27 2.84 82.73 3 0 -4.53 -999 ? O1 UNL D 200s >PHE~D 14 13.11 -0.19 87.46 11.10 1.15 88.84 12.10 0.48 88.15 3 0 6.70 -999 ? O3 UNL D 200 >LEU~D 15 16.39 -4.83 83.86 16.56 -6.13 85.62 16.48 -5.48 84.74 3 0 12.59 -999 ? O3 UNL D 200 >SER~D 16 16.80 -1.56 80.48 14.64 -1.93 79.46 15.72 -1.75 79.97 2 0 9.98 -999 ? O1 UNL D 200 >PHE~D 17 17.61 2.91 82.93 15.44 4.60 82.36 16.53 3.76 82.64 3 0 -4.89 -999 ? O1 UNL D 200s >GLU~D 18 21.07 -3.14 84.71 20.96 -5.18 85.42 21.01 -4.16 85.07 2 0 14.12 -999 ? O3 UNL D 200 >THR~D 19 21.45 -3.27 79.17 19.60 -4.49 79.31 20.52 -3.88 79.24 2 0 13.92 -999 ? O1 UNL D 200 >GLY~D 20 20.49 -0.19 77.14 20.08 -0.90 77.13 20.28 -0.54 77.13 1 0 11.96 -999 ? O5 UNL D 200 >ASP~D 21 18.07 -3.74 74.93 16.56 -4.52 73.60 17.31 -4.13 74.26 2 0 15.60 -999 ? O5 UNL C 200 >PHE~D 22 14.77 1.45 76.89 16.17 2.73 78.94 15.47 2.09 77.92 3 0 7.99 -999 ? O1 UNL D 200 >SER~D 23 12.75 -3.26 73.28 14.38 -4.97 72.60 13.56 -4.11 72.94 2 0 14.27 -999 ? O1 UNL C 200 >GLN~D 24 14.10 -6.82 76.45 13.49 -8.21 74.99 13.80 -7.52 75.72 2 0 16.57 -999 ? O5 UNL C 200 >VAL~D 25 9.60 -2.94 77.81 10.25 -1.21 79.05 9.93 -2.08 78.43 3 0 10.89 -999 ? O1 UNL D 200 >GLN.D 26 4.94 -5.26 77.18 3.27 -6.42 77.89 4.11 -5.84 77.53 2 0 17.50 -999 ? O1 UNL D 200 >PHE^D 27 7.51 1.97 76.50 9.79 2.57 78.04 8.65 2.27 77.27 3 0 9.08 -999 ? O1 UNL D 200 >SER^D 28 1.85 2.28 75.24 -0.28 3.49 75.60 0.79 2.89 75.42 2 0 15.93 -999 ? O1 UNL D 200 >CYH^D 29 1.48 4.20 71.99 -1.22 3.82 71.34 0.13 4.01 71.66 2 0 19.11 -999 ? O1 UNL D 200 >ASN^D 30 -1.08 7.19 74.75 -2.56 6.91 73.26 -1.82 7.05 74.00 2 0 18.75 -999 ? O1 UNL D 200 >LEU^D 31 4.81 6.35 75.99 6.49 5.90 77.30 5.65 6.13 76.64 3 0 10.25 -999 ? O1 UNL D 200 >GLU^D 32 2.49 11.69 77.26 1.41 13.51 77.41 1.95 12.60 77.33 2 0 14.75 -999 ? O1 UNL D 200 >PHE^D 33 9.96 10.33 80.50 12.19 10.01 82.15 11.07 10.17 81.33 3 0 -4.50 -999 ? O1 UNL D 200s >LEU.D 34 7.05 14.16 83.98 6.94 15.96 85.30 7.00 15.06 84.64 3 0 10.14 -999 ? O1 UNL D 200 >SER.D 35 11.63 14.75 82.39 13.59 15.57 81.19 12.61 15.16 81.79 2 0 7.04 -999 ? O6 UNL D 200 >PRO.D 36 14.45 14.24 85.73 13.39 15.90 84.70 13.92 15.07 85.22 3 0 5.95 -999 ? O7 UNL D 200 >ILE.D 37 16.56 18.17 81.75 17.54 17.19 81.31 17.05 17.68 81.53 3 0 8.28 -999 ? O7 UNL D 200 >SER.D 38 11.97 19.97 80.84 10.86 20.01 78.66 11.41 19.99 79.75 2 0 12.78 -999 ? O6 UNL D 200 >GLY.D 39 8.55 21.37 81.83 8.72 20.90 81.16 8.63 21.14 81.50 1 0 14.31 -999 ? O6 UNL D 200 >ASN.D 40 7.06 20.31 77.33 6.34 22.30 77.18 6.70 21.30 77.26 2 0 17.41 -999 ? O6 UNL D 200 >THR.D 41 6.59 15.98 78.77 4.51 15.45 79.16 5.55 15.72 78.97 2 0 12.88 -999 ? O1 UNL D 200 >LEU^D 42 9.68 13.07 76.41 11.68 13.86 76.60 10.68 13.47 76.50 3 0 9.68 -999 ? O5 UNL D 200 >LYS^D 43 5.68 12.30 74.01 4.08 17.07 75.67 4.88 14.68 74.84 2 0 15.74 -999 ? O1 UNL D 200 >GLY~D 44 5.80 8.85 72.44 6.38 9.09 72.95 6.09 8.97 72.69 1 0 13.56 -999 ? O1 UNL D 200 >THR~D 45 8.51 6.16 72.28 7.61 4.28 71.72 8.06 5.22 72.00 2 0 13.45 -999 ? O1 UNL D 200 >GLU~D 46 8.42 9.70 68.24 6.48 8.89 68.64 7.45 9.30 68.44 2 0 16.59 -999 ? O1 UNL D 200 >GLU~D 47 9.52 13.01 71.15 8.30 14.68 71.65 8.91 13.85 71.40 2 0 15.03 -999 ? O5 UNL D 200 >VAL~D 48 11.27 9.11 75.22 9.70 8.59 76.69 10.49 8.85 75.96 3 0 8.43 -999 ? O1 UNL D 200 >ILE~D 49 13.16 4.94 73.25 13.05 3.39 73.23 13.10 4.17 73.24 3 0 10.89 -999 ? O1 UNL D 200 >PRO~D 50 14.97 8.64 70.76 15.70 7.94 72.74 15.34 8.29 71.75 3 0 11.70 -999 ? O5 UNL D 200 >PHE~D 51 15.53 11.67 77.86 16.23 12.59 80.40 15.88 12.13 79.13 3 0 5.05 -999 ? O6 UNL D 200 >LEU~D 52 15.34 6.18 78.29 13.58 6.62 79.56 14.46 6.40 78.93 3 0 -5.07 -999 ? O5 UNL D 200s >LYS~D 53 19.16 5.50 75.85 18.76 1.39 72.65 18.96 3.44 74.25 2 0 13.41 -999 ? O5 UNL D 200 >GLY~D 54 21.26 8.71 76.25 20.94 8.19 76.85 21.10 8.45 76.55 1 0 8.71 -999 ? O6 UNL D 200 >VAL~D 55 21.03 8.52 80.07 19.72 9.30 81.64 20.37 8.91 80.85 3 0 4.81 -999 ? O6 UNL D 200 >THR~D 56 21.84 4.76 79.96 20.59 3.05 79.44 21.22 3.90 79.70 2 0 8.62 -999 ? O5 UNL D 200 >THR~D 57 25.27 5.58 78.36 25.11 7.01 76.68 25.19 6.30 77.52 2 0 11.32 -999 ? O6 UNL D 200 >ARG.D 58 26.20 11.03 80.92 23.87 11.51 78.93 25.03 11.27 79.92 2 0 8.99 -999 ? O6 UNL D 200 >VAL^D 59 24.66 4.41 83.97 22.51 4.00 84.37 23.58 4.20 84.17 3 0 8.83 -999 ? O7 UNL D 200 >ALA^D 60 27.08 1.80 85.47 28.22 2.27 86.41 27.65 2.03 85.94 2 0 13.81 -999 ? O7 UNL D 200 >GLU^D 61 25.23 -1.50 89.89 26.57 -1.22 91.53 25.90 -1.36 90.71 2 0 15.90 -999 ? O8 UNL D 200 >VAL^D 62 21.00 -0.63 88.52 19.41 -0.36 87.02 20.21 -0.49 87.77 3 0 10.16 -999 ? O3 UNL D 200 >ASN^D 63 20.15 -1.63 93.00 19.52 -2.71 94.72 19.84 -2.17 93.86 2 0 14.37 -999 ? O3 UNL D 200 >ILE^D 64 14.83 -3.49 91.16 13.90 -3.72 90.05 14.37 -3.61 90.60 3 0 11.37 -999 ? O3 UNL D 200 >MET?D 65 14.39 -2.23 95.67 16.73 0.91 97.29 15.56 -0.66 96.48 2 0 13.30 -999 ? O3 UNL D 200 >SER^D 66 10.59 -2.55 95.42 9.91 -0.69 96.84 10.25 -1.62 96.13 2 0 13.66 -999 ? O3 UNL D 200 >THR^D 67 7.59 -2.32 93.03 8.23 -3.79 91.51 7.91 -3.06 92.27 2 0 12.91 -999 ? O3 UNL D 200 >THR^D 68 4.00 -1.39 93.88 3.71 -0.29 95.74 3.85 -0.84 94.81 2 0 15.42 -999 ? O3 UNL D 200 >VAL^D 69 0.94 -1.75 91.61 1.19 -2.88 89.67 1.07 -2.32 90.64 3 0 15.88 -999 ? O3 UNL D 200 >GLU^D 70 -4.52 0.15 93.63 -4.98 1.42 95.27 -4.75 0.78 94.45 2 0 21.19 -999 ? O3 UNL D 200 >TYR.D 71 -4.43 -1.55 86.14 -4.75 -0.95 83.42 -4.59 -1.25 84.78 3 0 19.39 -999 ? O1 UNL D 200 >PRO.D 72 -5.34 3.46 86.33 -4.19 1.66 87.01 -4.77 2.56 86.67 3 0 18.48 -999 ? O1 UNL D 200 >ARG^D 73 -2.90 6.01 91.06 -5.21 4.08 91.87 -4.05 5.04 91.46 2 0 19.60 -999 ? O3 UNL D 200 >ALA^D 74 2.28 1.98 89.89 2.76 0.92 88.85 2.52 1.45 89.37 2 0 12.33 -999 ? O3 UNL D 200 >SER^D 75 5.48 2.93 91.59 4.61 3.07 93.91 5.05 3.00 92.75 2 0 12.37 -999 ? O3 UNL D 200 >GLY^D 76 8.95 1.56 92.19 8.96 2.37 92.32 8.96 1.97 92.25 1 0 9.22 -999 ? O3 UNL D 200 >VAL^D 77 11.99 2.24 94.40 12.04 2.73 96.53 12.02 2.49 95.46 3 0 10.59 -999 ? O3 UNL D 200 >TRP^D 78 13.77 3.41 90.37 15.72 3.26 86.99 14.74 3.33 88.68 3 0 -4.63 -999 ? O3 UNL D 200s >GLN^D 79 19.14 2.54 94.75 20.48 2.01 96.32 19.81 2.28 95.54 2 0 13.41 -999 ? O9 UNL D 200 >MET?D 80 21.18 3.86 89.42 19.10 4.96 85.89 20.14 4.41 87.65 2 0 5.28 -999 ? O9 UNL D 200 >ARG^D 81 28.10 2.53 91.22 27.74 2.33 94.30 27.92 2.43 92.76 2 0 15.92 -999 ? O8 UNL D 200 >THR^D 82 26.33 6.75 87.31 26.39 8.81 88.13 26.36 7.78 87.72 2 0 10.21 -999 ? O7 UNL D 200 >THR.D 83 29.49 6.01 85.25 29.04 6.13 83.18 29.26 6.07 84.21 2 0 12.80 -999 ? O7 UNL D 200 >LYS.D 84 31.26 8.52 87.55 31.74 14.26 85.38 31.50 11.39 86.46 2 0 15.47 -999 ? O7 UNL D 200 >GLY.D 85 30.14 6.56 90.70 29.65 7.14 90.51 29.89 6.85 90.60 1 0 14.89 -999 ? O8 UNL D 200 >THR.D 86 27.25 8.68 92.11 26.67 10.77 92.03 26.96 9.72 92.07 2 0 12.07 -999 ? O8 UNL D 200 >LEU^D 87 24.74 5.42 94.64 23.73 3.49 94.90 24.23 4.45 94.77 3 0 12.96 -999 ? O8 UNL D 200 >TYR^D 88 21.40 9.84 91.34 22.91 12.15 90.76 22.16 10.99 91.05 3 0 7.92 -999 ? O8 UNL D 200 >THR^D 89 17.95 6.48 94.60 17.91 5.45 96.46 17.93 5.96 95.53 2 0 11.36 -999 ? O9 UNL D 200 >LEU^D 90 14.87 6.87 91.21 16.49 7.39 89.85 15.68 7.13 90.53 3 0 -4.91 -999 ? O9 UNL D 200s >HIS^D 91 9.23 6.57 95.12 7.51 5.74 95.96 8.37 6.15 95.54 3 0 10.90 -999 ? O3 UNL D 200 >ASN^D 92 9.65 5.55 88.80 11.43 6.12 87.76 10.54 5.84 88.28 2 0 -2.72 -999 ? O3 UNL D 200s >PHE^D 93 3.45 8.51 89.42 0.73 8.42 88.74 2.09 8.46 89.08 3 0 11.77 -999 ? O3 UNL D 200 >PHE^D 94 5.86 3.52 86.41 8.61 2.93 86.40 7.24 3.23 86.41 3 0 6.94 -999 ? O3 UNL D 200 >ARG^D 95 -1.60 8.25 84.82 -0.71 11.24 85.19 -1.15 9.74 85.01 2 0 14.41 -999 ? O1 UNL D 200 >LEU^D 96 -0.24 0.61 83.93 1.41 -0.10 85.16 0.59 0.26 84.55 3 0 14.07 -999 ? O1 UNL D 200 >ASP^D 97 -2.98 2.12 79.29 -1.67 2.11 77.63 -2.33 2.12 78.46 2 0 16.59 -999 ? O1 UNL D 200 >GLU.D 98 -6.23 -2.13 78.13 -7.03 -0.11 78.26 -6.63 -1.12 78.19 2 0 21.90 -999 ? O1 UNL D 200 >GLU.D 99 -1.32 -0.97 74.14 -1.12 0.18 72.41 -1.22 -0.40 73.27 2 0 19.31 -999 ? O1 UNL D 200 >GLY^D 100 1.91 -1.36 79.42 1.44 -0.68 79.27 1.68 -1.02 79.35 1 0 14.47 -999 ? O1 UNL D 200 >ILE^D 101 5.18 1.95 80.87 6.31 2.13 81.80 5.75 2.04 81.33 3 0 9.04 -999 ? O1 UNL D 200 >VAL^D 102 1.85 5.01 79.47 -0.31 5.55 79.37 0.77 5.28 79.42 3 0 13.05 -999 ? O1 UNL D 200 >TYR^D 103 2.62 9.73 83.03 3.21 12.40 83.59 2.91 11.06 83.31 3 0 10.89 -999 ? O1 UNL D 200 >VAL^D 104 6.71 7.76 83.73 8.30 6.36 83.22 7.51 7.06 83.48 3 0 5.47 -999 ? O1 UNL D 200 >TRP^D 105 7.87 13.09 87.76 4.62 14.55 89.41 6.25 13.82 88.59 3 0 10.40 -999 ? O3 UNL D 200 >PRO^D 106 12.06 10.39 86.03 10.50 10.09 87.58 11.28 10.24 86.80 3 0 -4.22 -999 ? O3 UNL D 200s >MET?D 107 11.60 11.56 91.48 7.79 13.22 92.35 9.69 12.39 91.91 2 0 10.76 -999 ? O3 UNL D 200 >PHE^D 108 16.15 12.01 91.67 16.94 11.59 89.01 16.54 11.80 90.34 3 0 5.05 -999 ? O8 UNL D 200 >ASP~D 109 16.67 9.52 97.71 17.30 9.82 99.69 16.98 9.67 98.70 2 0 13.92 -999 ? O8 UNL D 200 >PRO~D 110 15.89 14.12 99.97 16.91 13.50 98.12 16.40 13.81 99.05 3 0 13.90 -999 ? O8 UNL D 200 >LYS~D 111 20.65 13.16 99.75 18.57 10.23 104.31 19.61 11.69 102.03 2 0 18.64 -999 ? O8 UNL D 200 >ALA~D 112 22.76 12.47 96.62 22.68 11.26 95.74 22.72 11.86 96.18 2 0 11.88 -999 ? O8 UNL D 200 >VAL~D 113 21.19 15.53 94.95 19.32 15.75 93.85 20.26 15.64 94.40 3 0 11.20 -999 ? O8 UNL D 200 >MET?D 114 21.98 17.85 97.92 19.20 18.31 101.09 20.59 18.08 99.50 2 0 17.83 -999 ? O8 UNL D 200 >GLU~D 115 25.57 14.62 99.89 25.93 12.55 100.25 25.75 13.59 100.07 2 0 -17.56 -999 ? O8 UNL D 200s >ASN~D 116 27.50 16.68 94.04 28.85 17.58 92.62 28.18 17.13 93.33 2 0 16.29 -999 ? O8 UNL D 200 >PRO~D 117 23.71 20.99 94.74 24.20 19.41 93.27 23.95 20.20 94.00 3 0 15.39 -999 ? O8 UNL D 200 >ASP~D 118 26.99 21.01 89.52 26.83 23.05 90.05 26.91 22.03 89.78 2 0 17.31 -999 ? O7 UNL D 200 >ALA~D 119 26.38 16.51 89.13 26.90 15.59 90.22 26.64 16.05 89.68 2 0 12.80 -999 ? O7 UNL D 200 >LEU~D 120 21.48 16.07 89.63 19.58 14.90 89.60 20.53 15.48 89.61 3 0 8.15 -999 ? O8 UNL D 200 >ILE~D 121 22.09 19.77 85.74 21.80 20.09 85.01 21.94 19.93 85.37 3 0 11.20 -999 ? O7 UNL D 200 >GLN~D 122 27.26 18.64 85.00 28.95 18.96 86.25 28.10 18.80 85.63 2 0 15.13 -999 ? O7 UNL D 200 >TRP~D 123 24.42 10.11 85.00 20.75 9.47 86.29 22.59 9.79 85.64 3 0 5.79 -999 ? O7 UNL D 200 >LEU~D 124 19.82 14.93 83.81 18.36 14.33 85.31 19.09 14.63 84.56 3 0 -5.15 -999 ? O7 UNL D 200s >THR~D 125 21.97 16.22 80.16 22.14 18.25 80.99 22.06 17.23 80.57 2 0 10.43 -999 ? O7 UNL D 200 >GLY~D 126 25.46 14.75 79.56 25.27 15.57 79.69 25.37 15.16 79.63 1 0 11.00 -999 ? O7 UNL D 200 >ASP.D 128 29.77 20.34 81.91 29.76 22.02 80.63 29.76 21.18 81.27 2 0 18.05 -999 ? O7 UNL D 200 >TYR.D 129 28.68 13.07 82.55 28.53 10.63 84.00 28.61 11.85 83.28 3 0 11.93 -999 ? O7 UNL D 200