REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 16-DEC-08 3FKA COMPND UNCHARACTERIZED NTF-2 LIKE PROTEIN; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: SILICIBACTER POMEROYI DSS-3; SOURCE 3 ORGANISM_TAXID: 246200; SOURCE 4 GENE: SPO1084, YP_166335.1; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 13 HET MSE A 19 13 HET MSE A 21 16 HET MSE A 58 8 HET MSE A 84 8 HET MSE A 94 8 HET MSE B 1 13 HET MSE B 19 13 HET MSE B 21 13 HET MSE B 58 8 HET MSE B 84 13 HET MSE B 94 8 HET MSE C 1 8 HET MSE C 19 13 HET MSE C 21 16 HET MSE C 58 8 HET MSE C 84 13 HET MSE C 94 8 HET MSE D 1 13 HET MSE D 19 13 HET MSE D 21 8 HET MSE D 58 8 HET MSE D 84 16 HET MSE D 94 8 HET UNL A 120 4 HET UNL A 121 4 HET ACT A 122 4 HET ACT A 123 4 HET EDO A 124 4 HET EDO A 125 4 HET EDO A 126 4 HET EDO A 127 4 HET UNL B 120 3 HET UNL B 121 3 HET UNL B 122 3 HET ACT B 123 4 HET EDO B 124 4 HET EDO B 125 4 HET UNL C 120 4 HET UNL C 121 5 HET UNL D 120 6 HET UNL D 121 4 HET EDO D 122 4 SITE 1 AC1 8 TYR A 17 MSE A 21 GLU A 39 ASN A 89 SITE 1 AC2 7 MSE A 21 GLU A 39 PHE A 55 MSE A 58 SITE 1 AC3 9 GLU A 30 ARG A 110 HOH A 145 HOH A 317 SITE 1 AC4 7 ASP A 90 GLY A 93 MSE A 94 ARG A 95 SITE 1 AC5 6 GLY A 35 LYS A 36 TRP B 49 GLU B 60 SITE 1 AC6 8 GLY A 35 LYS A 36 EDO A 126 HOH A 177 SITE 1 AC7 7 GLY A 35 SER A 51 ARG A 52 ASP A 53 SITE 1 AC8 6 ARG A 31 HOH A 158 HOH A 265 HOH A 371 SITE 1 AC9 7 MSE B 21 GLU B 39 ASN B 89 PHE B 96 SITE 1 BC1 8 MSE B 21 GLU B 39 MSE B 58 CYS B 59 SITE 1 BC2 7 GLU B 39 TYR B 43 LEU B 48 ASN B 50 SITE 1 BC3 5 ARG B 110 EDO B 124 HOH B 186 GLY C 35 SITE 1 BC4 6 ARG B 31 SER B 108 TRP B 109 ACT B 123 SITE 1 BC5 4 TRP A 49 GLY B 35 LYS B 36 HOH B 303 SITE 1 BC6 7 TYR C 17 MSE C 21 ASN C 89 PHE C 96 SITE 1 BC7 8 MSE C 21 GLU C 39 TYR C 43 LEU C 48 SITE 1 BC8 10 MSE D 21 GLU D 39 TYR D 43 LEU D 48 SITE 1 BC9 7 TYR D 17 MSE D 21 ASN D 89 PHE D 96 SITE 1 CC1 7 GLY B 107 SER B 108 HOH B 437 TRP D 49 >MET?A 1 23.07 47.14 5.56 24.99 50.59 7.59 24.03 48.87 6.58 2 0 12.34 -999 ? O2 EDO A 127 >THR~A 2 21.29 44.64 7.86 22.81 43.20 8.37 22.05 43.92 8.12 2 0 18.07 -999 ? O4 UNL D 121 >THR~A 3 19.05 45.41 10.90 17.85 44.15 12.26 18.45 44.78 11.58 2 0 13.35 -999 ? O4 UNL D 121 >SER~A 4 22.10 45.02 13.20 22.16 42.67 13.79 22.13 43.85 13.49 2 0 14.96 -999 ? O4 UNL D 121 >GLU~A 5 25.67 45.67 9.43 26.22 44.97 7.47 25.94 45.32 8.45 2 0 17.74 -999 ? O2 EDO A 127 >HIS~A 6 20.00 49.94 9.08 19.90 49.93 6.99 19.95 49.93 8.03 3 0 14.53 -999 ? O2 EDO A 127 >ILE~A 7 21.25 48.89 15.85 20.10 49.40 16.53 20.68 49.14 16.19 3 0 17.69 -999 ? O4 UNL D 121 >ALA~A 8 25.47 50.20 14.76 26.41 49.13 14.20 25.94 49.67 14.48 2 0 16.41 -999 ? O2 EDO A 127 >ALA~A 9 25.30 52.96 12.16 24.69 52.86 10.79 24.99 52.91 11.48 2 0 11.54 -999 ? O2 EDO A 127 >LEU~A 10 21.43 54.58 14.68 19.72 54.95 13.35 20.58 54.77 14.02 3 0 13.46 -999 ? O2 EDO A 127 >THR~A 11 25.15 54.36 17.42 25.44 52.63 18.64 25.30 53.50 18.03 2 0 17.02 -999 ? O1 UNL A 120 >ALA~A 12 28.11 55.65 15.32 28.61 54.97 14.05 28.36 55.31 14.68 2 0 12.21 -999 ? O2 EDO A 127 >LEU~A 13 24.60 58.56 13.65 23.45 60.10 12.67 24.02 59.33 13.16 3 0 9.36 -999 ? O2 EDO A 127 >VAL~A 14 25.41 59.59 17.93 24.03 58.98 19.51 24.72 59.29 18.72 3 0 10.71 -999 ? O1 UNL A 120 >GLU~A 15 31.47 58.40 18.97 32.60 56.63 19.16 32.03 57.52 19.07 2 0 16.04 -999 ? O1 UNL A 120 >THR~A 16 29.92 61.56 15.64 30.12 61.21 13.51 30.02 61.38 14.58 2 0 9.65 -999 ? O2 EDO A 127 >TYR~A 17 24.93 64.54 17.72 23.37 66.17 19.34 24.15 65.36 18.53 3 0 -5.99 -999 ? O1 UNL A 120s >VAL~A 18 28.36 64.39 20.32 27.92 62.54 21.46 28.14 63.47 20.89 3 0 7.78 -999 ? O1 UNL A 120 >MET?A 19 32.05 64.70 19.36 35.32 64.30 20.28 33.68 64.50 19.82 2 0 13.43 -999 ? O1 UNL A 120 >ALA~A 20 31.38 67.11 16.45 30.59 66.81 15.18 30.99 66.96 15.81 2 0 10.09 -999 ? O4 UNL A 121 >MET?A 21 29.22 69.28 18.75 25.30 68.55 20.28 27.26 68.92 19.52 2 0 3.77 -999 ? O1 UNL A 120s >THR~A 22 31.89 69.36 21.47 32.36 67.94 23.04 32.13 68.65 22.25 2 0 9.37 -999 ? O1 UNL A 120 >ARG~A 23 37.19 68.13 19.71 37.45 66.63 22.44 37.32 67.38 21.08 2 0 14.61 -999 ? O1 UNL A 120 >GLY~A 24 32.75 72.59 16.82 33.15 71.86 16.59 32.95 72.22 16.70 1 0 9.13 -999 ? O4 UNL A 121 >ASP~A 25 33.69 68.85 13.95 34.44 67.86 12.19 34.06 68.36 13.07 2 0 10.73 -999 ? O ACT A 122 >ARG~A 26 30.65 75.31 8.94 28.13 76.70 10.10 29.39 76.01 9.52 2 0 7.08 -999 ? O2 EDO A 126 >PRO~A 27 34.33 70.44 8.19 32.19 70.06 8.75 33.26 70.25 8.47 3 0 7.47 -999 ? O ACT A 122 >ALA~A 28 30.93 66.61 10.41 31.60 66.14 11.70 31.27 66.37 11.06 2 0 9.05 -999 ? O ACT A 122 >LEU~A 29 27.71 69.61 12.52 27.86 69.48 14.69 27.79 69.55 13.60 3 0 8.14 -999 ? O4 UNL A 121 >GLU~A 30 27.49 71.80 7.68 28.18 73.30 6.40 27.84 72.55 7.04 2 0 -5.60 -999 ? O2 EDO A 126s >ARG~A 31 30.75 64.25 5.85 32.92 64.83 8.01 31.83 64.54 6.93 2 0 -7.49 -999 ? O ACT A 122s >ILE~A 32 25.59 63.73 10.99 26.58 63.60 12.03 26.08 63.66 11.51 3 0 6.93 -999 ? O2 EDO A 127 >PHE^A 33 22.38 67.98 12.10 22.33 67.50 14.87 22.36 67.74 13.49 3 0 8.61 -999 ? O4 UNL A 121 >PHE^A 34 18.50 65.98 5.89 18.09 63.49 4.73 18.30 64.74 5.31 3 0 4.74 -999 ? C1 EDO A 124 >GLY^A 35 20.32 71.37 5.61 19.70 71.02 5.96 20.01 71.20 5.78 1 0 -3.49 -999 ? O1 EDO A 124s >LYS^A 36 16.75 72.16 6.70 15.86 73.03 1.55 16.31 72.59 4.13 2 0 2.76 -999 ? O1 EDO A 125s >ALA^A 37 17.09 70.38 10.07 18.17 69.39 10.44 17.63 69.89 10.26 2 0 6.66 -999 ? O1 EDO A 124 >SER^A 38 16.26 72.42 13.16 14.73 73.90 12.02 15.50 73.16 12.59 2 0 8.02 -999 ? O1 EDO A 126 >GLU^A 39 19.10 72.37 18.60 20.92 73.10 19.32 20.01 72.74 18.96 2 0 3.16 -999 ? O2 UNL A 121s >VAL^A 40 14.57 73.39 19.00 12.64 73.62 17.90 13.60 73.50 18.45 3 0 7.73 -999 ? C2 EDO B 125 >GLY^A 41 14.17 73.88 22.73 14.22 74.64 22.37 14.19 74.26 22.55 1 0 7.18 -999 ? O1 UNL A 121 >HIS^A 42 11.49 76.33 26.14 9.54 76.16 25.39 10.52 76.25 25.76 3 0 10.56 -999 ? O1 EDO B 125 >TYR^A 43 19.25 78.96 26.47 21.62 79.78 27.69 20.44 79.37 27.08 3 0 5.47 -999 ? O1 UNL A 121 >GLY.A 45 12.64 80.54 29.19 13.14 80.59 28.59 12.89 80.56 28.89 1 0 11.51 -999 ? O1 UNL A 121 >GLU^A 46 13.61 84.13 25.07 13.02 84.93 26.94 13.31 84.53 26.00 2 0 13.05 -999 ? O1 UNL A 121 >LEU^A 47 10.86 79.36 21.77 10.12 77.83 20.41 10.49 78.60 21.09 3 0 5.83 -999 ? O1 EDO B 125 >LEU^A 48 16.67 78.49 21.09 17.70 79.59 22.64 17.19 79.04 21.87 3 0 5.64 -999 ? O1 UNL A 121 >TRP^A 49 13.37 76.81 14.14 10.15 74.82 15.15 11.76 75.81 14.64 3 0 -3.98 -999 ? C2 EDO B 125s >ASN^A 50 19.19 76.70 16.10 19.75 77.84 17.81 19.47 77.27 16.95 2 0 5.35 -999 ? O3 UNL A 121 >SER^A 51 18.67 76.43 11.73 20.11 78.26 10.97 19.39 77.34 11.35 2 0 -3.79 -999 ? O1 EDO A 126s >ARG~A 52 23.21 71.27 8.88 24.02 71.41 5.92 23.62 71.34 7.40 2 0 -3.98 -999 ? O2 EDO A 126s >ASP~A 53 23.58 78.21 9.44 24.06 77.84 7.39 23.82 78.03 8.41 2 0 -3.38 -999 ? O1 EDO A 126s >ALA~A 54 22.82 78.65 13.69 21.44 79.12 14.02 22.13 78.89 13.85 2 0 6.83 -999 ? O1 EDO A 126 >PHE~A 55 23.07 72.84 15.82 24.22 70.38 16.56 23.64 71.61 16.19 3 0 -4.17 -999 ? O4 UNL A 121s >ILE~A 56 26.96 74.37 12.72 27.49 73.46 11.70 27.23 73.91 12.21 3 0 7.52 -999 ? C1 EDO A 126 >ALA~A 57 27.71 78.41 14.81 26.96 79.64 14.35 27.34 79.03 14.58 2 0 8.41 -999 ? O3 UNL A 121 >MET?A 58 26.84 77.89 18.52 22.76 78.35 19.59 24.80 78.12 19.06 2 0 -3.57 -999 ? O3 UNL A 121s >CYH~A 59 28.93 74.70 18.58 27.20 72.57 18.09 28.07 73.64 18.34 2 0 -3.60 -999 ? O4 UNL A 121s >GLU~A 60 31.75 76.26 14.45 31.42 77.21 12.59 31.58 76.74 13.52 2 0 11.21 -999 ? O2 EDO A 126 >ASP~A 61 30.26 80.25 19.79 29.76 81.54 18.16 30.01 80.90 18.97 2 0 9.41 -999 ? O3 UNL A 121 >ALA~A 62 31.59 77.02 22.51 30.26 76.50 23.07 30.93 76.76 22.79 2 0 7.51 -999 ? O3 UNL A 121 >ALA~A 63 34.05 74.51 21.03 34.66 74.56 19.62 34.36 74.54 20.32 2 0 10.56 -999 ? O4 UNL A 121 >ASP.A 64 35.71 72.09 24.57 37.01 71.42 26.10 36.36 71.76 25.34 2 0 12.86 -999 ? CH3 ACT A 123 >ALA.A 65 39.31 70.77 21.62 40.48 71.53 21.00 39.90 71.15 21.31 2 0 16.32 -999 ? O4 UNL A 121 >GLU.A 66 42.44 70.38 25.01 41.92 72.34 24.35 42.18 71.36 24.68 2 0 18.04 -999 ? CH3 ACT A 123 >THR.A 67 37.53 67.54 26.89 35.58 68.20 27.59 36.56 67.87 27.24 2 0 10.68 -999 ? CH3 ACT A 123 >ASP.A 68 36.70 62.84 27.43 38.65 62.40 26.76 37.68 62.62 27.09 2 0 15.26 -999 ? CH3 ACT A 123 >PRO.A 69 32.28 64.65 24.56 33.01 64.70 26.68 32.64 64.67 25.62 3 0 10.71 -999 ? CH3 ACT A 123 >PHE.A 70 27.86 62.25 30.46 25.57 60.65 30.81 26.72 61.45 30.63 3 0 7.78 -999 ? O ACT A 123 >TRP^A 71 29.73 60.91 24.69 28.48 57.93 22.50 29.11 59.42 23.60 3 0 11.20 -999 ? O1 UNL A 120 >ALA^A 72 24.85 58.12 26.64 24.42 57.76 28.08 24.64 57.94 27.36 2 0 12.14 -999 ? O1 UNL A 120 >ILE^A 73 22.61 55.68 23.14 22.75 55.39 21.74 22.68 55.54 22.44 3 0 13.32 -999 ? O1 UNL A 120 >SER^A 74 19.01 55.99 26.25 19.09 57.88 27.72 19.05 56.93 26.98 2 0 12.45 -999 ? O1 UNL A 120 >SER^A 75 17.01 54.65 23.27 14.76 54.03 22.70 15.89 54.34 22.99 2 0 16.96 -999 ? O1 UNL A 120 >VAL^A 76 17.17 53.91 19.56 19.24 53.13 19.54 18.21 53.52 19.55 3 0 16.48 -999 ? O1 UNL A 120 >SER^A 77 14.05 53.00 17.49 12.58 53.49 19.35 13.32 53.25 18.42 2 0 17.05 -999 ? O3 UNL B 120 >VAL^A 78 13.88 52.11 13.79 15.78 51.55 12.89 14.83 51.83 13.34 3 0 16.20 -999 ? O3 UNL B 120 >GLN^A 79 9.06 51.90 13.02 8.42 49.87 13.14 8.74 50.88 13.08 2 0 13.45 -999 ? O3 UNL B 120 >GLY.A 80 12.27 50.98 7.83 12.64 51.37 8.47 12.45 51.18 8.15 1 0 13.73 -999 ? O3 UNL B 120 >ASP.A 81 14.40 54.42 5.31 12.68 55.40 4.55 13.54 54.91 4.93 2 0 11.52 -999 ? O2 UNL B 122 >ILE^A 82 12.02 56.99 9.78 10.68 57.22 9.43 11.35 57.10 9.60 3 0 9.75 -999 ? O3 UNL B 120 >ALA^A 83 14.76 56.34 13.32 16.25 55.96 13.35 15.51 56.15 13.34 2 0 14.88 -999 ? O2 EDO A 127 >MET?A 84 14.25 58.01 16.70 10.27 57.91 18.05 12.26 57.96 17.37 2 0 13.30 -999 ? O3 UNL B 120 >LEU^A 85 18.37 58.87 18.62 19.74 57.93 17.18 19.05 58.40 17.90 3 0 12.39 -999 ? O1 UNL A 120 >HIS^A 86 16.27 59.85 25.26 16.40 60.65 27.19 16.33 60.25 26.22 3 0 11.24 -999 ? O2 UNL A 120 >VAL^A 87 20.61 60.82 23.76 22.15 60.94 22.14 21.38 60.88 22.95 3 0 8.12 -999 ? O1 UNL A 120 >GLU^A 88 20.96 60.65 28.91 21.49 59.55 30.68 21.23 60.10 29.79 2 0 10.44 -999 ? O ACT A 123 >ASN^A 89 25.14 64.78 25.19 23.91 66.15 24.17 24.52 65.46 24.68 2 0 -2.95 -999 ? O1 UNL A 120s >ASP^A 90 27.96 67.26 29.26 27.40 66.40 31.08 27.68 66.83 30.17 2 0 -3.56 -999 ? CH3 ACT A 123s >TRP^A 91 28.11 71.81 23.40 26.06 75.16 23.44 27.08 73.49 23.42 3 0 4.40 -999 ? O4 UNL A 121 >ALA.A 92 28.79 73.98 27.70 28.02 75.06 26.91 28.41 74.52 27.31 2 0 7.53 -999 ? O3 UNL A 120 >GLY.A 93 28.45 72.76 31.32 27.87 72.67 30.82 28.16 72.72 31.07 1 0 -4.55 -999 ? CH3 ACT A 123s >MET?A 94 24.75 71.79 31.03 23.06 75.47 29.62 23.91 73.63 30.33 2 0 -6.48 -999 ? O1 UNL A 121s >ARG.A 95 23.61 64.93 32.71 26.20 63.90 34.10 24.90 64.41 33.40 2 0 -3.98 -999 ? O ACT A 123s >PHE.A 96 21.57 69.68 26.58 22.36 72.36 26.45 21.96 71.02 26.52 3 0 -3.42 -999 ? O3 UNL A 120s >ASP.A 97 16.82 64.87 27.58 17.12 63.97 29.40 16.97 64.42 28.49 2 0 9.67 -999 ? O2 UNL A 120 >ASP.A 98 19.38 65.24 22.25 20.76 66.80 22.67 20.07 66.02 22.46 2 0 -2.97 -999 ? O2 UNL A 120s >PHE.A 99 13.37 63.27 22.64 12.27 62.31 25.01 12.82 62.79 23.83 3 0 11.17 -999 ? O2 UNL A 120 >LEU.A 100 17.96 62.80 17.24 19.80 63.82 17.89 18.88 63.31 17.56 3 0 8.75 -999 ? O2 UNL A 120 >THR.A 101 14.57 61.89 14.30 12.67 62.87 14.35 13.62 62.38 14.32 2 0 12.45 -999 ? O3 UNL B 120 >VAL.A 102 16.66 60.56 11.44 18.58 59.94 12.40 17.62 60.25 11.92 3 0 11.62 -999 ? O2 EDO A 127 >LEU.A 103 15.53 60.37 6.88 14.23 60.03 5.22 14.88 60.20 6.05 3 0 9.36 -999 ? C1 EDO A 124 >LEU.A 104 18.24 55.37 6.08 19.82 53.99 5.50 19.03 54.68 5.79 3 0 10.75 -999 ? O1 EDO A 127 >HIS.A 105 18.37 60.74 1.24 18.03 61.48 -0.69 18.20 61.11 0.28 3 0 7.50 -999 ? O1 EDO A 127 >GLU.A 106 20.52 59.22 -1.95 20.39 58.00 -3.71 20.46 58.61 -2.83 2 0 8.75 -999 ? O1 EDO A 127 >GLY.A 107 23.01 55.18 2.22 22.79 55.86 2.45 22.90 55.52 2.34 1 0 7.63 -999 ? O1 EDO A 127 >SER^A 108 23.55 57.69 5.07 25.52 58.68 3.99 24.53 58.18 4.53 2 0 3.98 -999 ? O2 EDO A 127 >TRP^A 109 21.86 54.97 9.22 17.99 54.56 9.67 19.93 54.76 9.45 3 0 11.17 -999 ? O2 EDO A 127 >ARG^A 110 22.28 63.22 4.96 22.88 66.16 4.23 22.58 64.69 4.59 2 0 -3.41 -999 ? CH3 ACT A 122s >ILE^A 111 19.96 64.56 12.39 20.39 64.58 13.71 20.18 64.57 13.05 3 0 10.65 -999 ? O2 EDO A 127 >VAL^A 112 15.89 65.71 10.40 14.23 64.83 9.26 15.06 65.27 9.83 3 0 7.84 -999 ? C1 EDO A 124 >SER^A 113 14.99 67.19 13.77 12.91 67.62 15.16 13.95 67.40 14.47 2 0 11.49 -999 ? C2 EDO B 125 >LYS^A 114 16.52 67.67 17.18 21.79 69.51 18.97 19.16 68.59 18.07 2 0 -4.00 -999 ? O2 UNL A 120s >VAL^A 115 14.49 68.82 20.18 12.42 68.14 19.90 13.45 68.48 20.04 3 0 8.74 -999 ? O2 UNL A 120 >TYR^A 116 17.70 71.23 23.27 17.72 74.01 23.02 17.71 72.62 23.15 3 0 -4.41 -999 ? O1 UNL A 121s >ARG^A 117 15.14 68.26 29.90 14.02 66.42 32.17 14.58 67.34 31.04 2 0 11.84 -999 ? OXT ACT A 123 >ILE^A 118 18.70 72.71 29.76 19.60 73.73 29.53 19.15 73.22 29.65 3 0 6.87 -999 ? O1 UNL A 121 >ARG.A 119 18.98 65.79 32.85 19.51 62.86 32.14 19.24 64.32 32.49 2 0 8.79 -999 ? O ACT A 123 >GLY.B 0 4.18 71.25 38.09 3.60 70.86 38.57 3.89 71.06 38.33 1 0 17.74 -999 ? O2 EDO B 124 >MET?B 1 1.95 69.22 35.73 -0.99 70.33 33.16 0.48 69.78 34.44 2 0 12.41 -999 ? O2 EDO B 124 >THR~B 2 2.54 65.46 35.88 0.88 64.56 36.99 1.71 65.01 36.43 2 0 16.48 -999 ? O4 UNL C 120 >THR~B 3 3.95 63.21 33.17 5.74 62.17 33.88 4.85 62.69 33.52 2 0 13.94 -999 ? O4 UNL C 120 >SER~B 4 0.57 61.36 33.12 0.65 59.82 34.97 0.61 60.59 34.04 2 0 14.10 -999 ? O4 UNL C 120 >GLU~B 5 -2.15 65.54 34.56 -1.98 66.89 36.20 -2.07 66.21 35.38 2 0 16.48 -999 ? O2 EDO B 124 >HIS~B 6 3.14 66.98 30.51 3.48 68.87 31.36 3.31 67.93 30.93 3 0 11.91 -999 ? O2 EDO B 124 >ILE~B 7 1.24 60.59 28.77 2.01 59.43 28.81 1.62 60.01 28.79 3 0 15.63 -999 ? O2 EDO B 124 >ALA~B 8 -2.95 62.52 28.10 -3.83 62.79 29.32 -3.39 62.66 28.71 2 0 13.81 -999 ? O2 EDO B 124 >ALA~B 9 -2.34 65.88 26.31 -1.60 67.08 26.88 -1.97 66.48 26.60 2 0 8.63 -999 ? O2 EDO B 124 >LEU~B 10 1.34 63.59 24.12 3.27 64.64 24.35 2.30 64.12 24.23 3 0 10.26 -999 ? O2 EDO B 124 >THR~B 11 -2.64 61.47 23.18 -3.18 59.67 24.28 -2.91 60.57 23.73 2 0 14.37 -999 ? O2 EDO B 124 >ALA~B 12 -5.23 64.22 22.45 -5.69 65.29 23.41 -5.46 64.75 22.93 2 0 9.88 -999 ? O2 EDO B 124 >LEU~B 13 -1.29 66.40 20.58 0.01 67.76 19.50 -0.64 67.08 20.04 3 0 6.48 -999 ? O2 EDO B 124 >VAL~B 14 -2.26 62.73 18.15 -1.08 60.92 18.32 -1.67 61.82 18.23 3 0 11.23 -999 ? O1 UNL B 120 >GLU~B 15 -8.49 62.01 18.31 -9.93 61.44 19.76 -9.21 61.73 19.04 2 0 15.27 -999 ? O2 EDO B 124 >THR~B 16 -6.30 66.01 16.65 -6.45 67.87 17.69 -6.37 66.94 17.17 2 0 8.46 -999 ? C2 EDO B 124 >TYR~B 17 -1.22 64.35 13.57 0.17 63.00 11.60 -0.53 63.68 12.59 3 0 6.38 -999 ? O1 UNL B 120 >VAL~B 18 -4.84 62.35 12.56 -4.73 60.62 13.94 -4.79 61.48 13.25 3 0 8.27 -999 ? O1 UNL B 120 >MET?B 19 -8.35 63.81 12.26 -11.70 63.28 12.06 -10.03 63.55 12.16 2 0 13.81 -999 ? O1 UNL B 120 >ALA~B 20 -7.16 67.21 10.99 -6.32 68.25 11.77 -6.74 67.73 11.38 2 0 9.52 -999 ? O1 UNL B 121 >MET?B 21 -4.96 65.48 8.40 -1.70 62.76 7.62 -3.33 64.12 8.01 2 0 3.67 -999 ? O1 UNL B 120s >THR~B 22 -7.81 63.21 7.28 -8.56 61.34 8.04 -8.18 62.28 7.66 2 0 9.59 -999 ? O1 UNL B 120 >ARG~B 23 -13.11 65.22 8.56 -13.66 62.19 9.04 -13.39 63.70 8.80 2 0 14.60 -999 ? O2 UNL B 121 >GLY~B 24 -7.98 68.63 5.52 -8.45 68.69 6.25 -8.21 68.66 5.88 1 0 8.91 -999 ? O2 UNL B 121 >ASP~B 25 -9.11 70.43 9.79 -9.89 71.87 11.12 -9.50 71.15 10.45 2 0 12.64 -999 ? C2 EDO B 124 >ARG~B 26 -5.26 76.85 5.50 -2.98 76.08 3.54 -4.12 76.46 4.52 2 0 11.62 -999 ? O1 UNL B 121 >PRO~B 27 -8.98 76.52 9.98 -7.00 75.54 10.29 -7.99 76.03 10.14 3 0 10.51 -999 ? CH3 ACT B 123 >ALA~B 28 -6.38 72.77 13.15 -7.25 71.50 13.14 -6.82 72.13 13.14 2 0 9.52 -999 ? C2 EDO B 124 >LEU~B 29 -3.05 71.39 9.90 -3.48 69.35 9.18 -3.26 70.37 9.54 3 0 7.33 -999 ? O1 UNL B 121 >GLU~B 30 -2.07 76.49 9.36 -2.65 78.14 8.14 -2.36 77.32 8.75 2 0 9.92 -999 ? CH3 ACT B 123 >ARG~B 31 -5.55 75.09 17.95 -6.65 72.14 17.93 -6.10 73.61 17.94 2 0 -6.22 -999 ? C2 EDO B 124s >ILE~B 32 -1.71 70.63 16.06 -2.81 69.80 15.67 -2.26 70.21 15.86 3 0 5.68 -999 ? C2 EDO B 124 >PHE^B 33 2.05 70.42 12.27 1.76 67.68 11.82 1.90 69.05 12.05 3 0 7.30 -999 ? O1 UNL B 121 >PHE^B 34 6.19 75.04 16.51 6.34 75.27 19.31 6.26 75.15 17.91 3 0 4.93 -999 ? C2 EDO B 125 >GLY^B 35 5.10 77.51 11.48 5.60 76.93 11.74 5.35 77.22 11.61 1 0 -3.63 -999 ? O2 EDO B 125s >LYS^B 36 8.60 76.18 10.78 12.65 80.81 12.42 10.62 78.50 11.60 2 0 -5.31 -999 ? C1 EDO B 125s >ALA^B 37 7.63 72.50 11.20 6.33 71.96 11.73 6.98 72.23 11.47 2 0 6.70 -999 ? O2 EDO B 125 >SER^B 38 8.73 69.93 8.63 10.67 68.94 9.69 9.70 69.44 9.16 2 0 9.06 -999 ? C2 EDO A 124 >GLU^B 39 5.38 65.19 6.43 3.64 64.97 5.36 4.51 65.08 5.90 2 0 -3.12 -999 ? O1 UNL B 121s >VAL^B 40 9.94 64.49 5.80 11.94 65.39 6.13 10.94 64.94 5.97 3 0 7.44 -999 ? C2 EDO A 124 >GLY^B 41 10.18 61.03 4.25 10.27 61.62 3.63 10.22 61.33 3.94 1 0 7.11 -999 ? O2 UNL B 122 >HIS^B 42 12.94 58.13 1.08 14.95 58.49 1.54 13.94 58.31 1.31 3 0 11.00 -999 ? C2 EDO A 124 >TYR^B 43 5.38 60.35 -1.38 2.69 60.17 -2.11 4.03 60.26 -1.74 3 0 -4.23 -999 ? O2 UNL B 122s >GLU.B 44 5.31 58.60 -5.34 4.31 60.15 -6.45 4.81 59.38 -5.90 2 0 8.80 -999 ? O2 UNL B 122 >GLY.B 45 11.34 56.77 -4.27 11.05 57.45 -4.08 11.19 57.11 -4.17 1 0 11.36 -999 ? O2 UNL B 122 >GLU^B 46 12.41 61.07 -6.01 12.20 62.73 -7.28 12.31 61.90 -6.65 2 0 12.02 -999 ? O2 EDO A 124 >LEU^B 47 14.55 63.21 -0.30 15.27 64.06 1.56 14.91 63.63 0.63 3 0 5.79 -999 ? C2 EDO A 124 >LEU^B 48 8.81 64.27 -0.18 7.14 65.43 -1.03 7.98 64.85 -0.61 3 0 -4.79 -999 ? O1 UNL B 122s >TRP^B 49 11.81 70.09 4.44 14.50 68.37 6.72 13.15 69.23 5.58 3 0 -4.29 -999 ? C2 EDO A 124s >ASN^B 50 6.25 68.71 3.20 5.89 67.38 1.60 6.07 68.05 2.40 2 0 -4.29 -999 ? O1 UNL B 122s >SER^B 51 7.02 72.82 4.86 6.09 74.31 3.18 6.55 73.57 4.02 2 0 10.38 -999 ? O3 UNL B 121 >ARG~B 52 2.05 74.66 10.01 1.44 77.58 10.77 1.75 76.12 10.39 2 0 7.08 -999 ? O2 EDO B 125 >ASP~B 53 2.77 76.42 3.21 2.53 78.24 4.30 2.65 77.33 3.76 2 0 10.87 -999 ? O2 EDO B 125 >ALA~B 54 3.16 72.29 1.59 4.56 71.85 1.21 3.86 72.07 1.40 2 0 -7.74 -999 ? O3 UNL B 121s >PHE~B 55 2.65 69.16 6.06 2.87 69.99 8.70 2.76 69.58 7.38 3 0 5.01 -999 ? O1 UNL B 121 >ILE~B 56 -1.55 72.62 5.47 -2.08 73.35 6.57 -1.81 72.99 6.02 3 0 8.06 -999 ? O1 UNL B 121 >ALA~B 57 -2.07 71.81 0.96 -1.21 72.54 -0.04 -1.64 72.18 0.46 2 0 8.59 -999 ? O3 UNL B 121s >MET?B 58 -1.45 68.02 0.57 2.68 67.17 0.38 0.62 67.59 0.47 2 0 3.67 -999 ? O3 UNL B 121s >CYH~B 59 -3.95 67.32 3.40 -2.48 67.04 5.72 -3.22 67.18 4.56 2 0 -3.55 -999 ? O1 UNL B 121s >GLU~B 60 -6.32 72.01 2.48 -5.93 74.03 1.92 -6.12 73.02 2.20 2 0 -11.30 -999 ? O2 UNL B 121s >ASP~B 61 -4.55 67.52 -2.31 -3.89 69.21 -3.36 -4.22 68.37 -2.83 2 0 -9.37 -999 ? O3 UNL B 121s >ALA~B 62 -6.68 64.32 -0.12 -5.50 63.44 0.37 -6.09 63.88 0.13 2 0 -6.95 -999 ? O2 UNL B 121s >ALA~B 63 -9.38 65.44 2.35 -9.84 66.88 2.61 -9.61 66.16 2.48 2 0 10.20 -999 ? O2 UNL B 121 >ASP.B 64 -11.64 61.67 3.41 -13.02 60.11 3.22 -12.33 60.89 3.32 2 0 13.83 -999 ? O2 UNL B 121 >ALA.B 65 -15.20 64.40 5.19 -16.37 65.16 4.54 -15.79 64.78 4.87 2 0 16.34 -999 ? O2 UNL B 121 >GLU.B 66 -18.70 61.68 5.43 -20.48 60.96 4.54 -19.59 61.32 4.98 2 0 20.79 -999 ? O2 UNL B 121 >THR.B 67 -13.85 58.32 6.75 -11.88 57.83 5.98 -12.86 58.07 6.36 2 0 13.13 -999 ? O1 UNL B 120 >ASP.B 68 -13.87 56.20 11.06 -15.86 56.91 11.14 -14.87 56.55 11.10 2 0 17.53 -999 ? O1 UNL B 120 >PRO.B 69 -8.93 58.94 10.89 -9.86 57.05 10.13 -9.39 57.99 10.51 3 0 11.02 -999 ? O1 UNL B 120 >PHE.B 70 -5.53 52.05 11.73 -3.40 50.96 13.19 -4.47 51.50 12.46 3 0 11.43 -999 ? O1 UNL B 120 >TRP^B 71 -6.76 57.38 14.68 -5.62 58.33 18.30 -6.19 57.86 16.49 3 0 11.78 -999 ? O1 UNL B 120 >ALA^B 72 -2.51 53.88 17.00 -2.27 52.39 16.85 -2.39 53.14 16.92 2 0 12.67 -999 ? O1 UNL B 120 >ILE^B 73 -0.19 56.14 20.60 -0.21 57.40 21.30 -0.20 56.77 20.95 3 0 14.01 -999 ? O1 UNL B 120 >SER^B 74 2.96 52.75 19.31 2.73 51.76 17.15 2.85 52.26 18.23 2 0 12.99 -999 ? O3 UNL B 120 >SER^B 75 5.18 54.79 21.63 7.34 55.16 20.55 6.26 54.97 21.09 2 0 14.85 -999 ? O3 UNL B 120 >VAL^B 76 5.41 58.04 23.54 3.87 58.82 24.89 4.64 58.43 24.22 3 0 16.22 -999 ? O2 EDO B 124 >SER^B 77 8.58 59.31 25.28 10.03 57.59 24.34 9.30 58.45 24.81 2 0 16.76 -999 ? O2 UNL A 120 >VAL^B 78 8.67 62.47 27.43 6.71 63.30 28.08 7.69 62.89 27.76 3 0 14.98 -999 ? O2 EDO B 124 >GLN^B 79 13.35 62.67 28.44 13.70 61.74 30.36 13.52 62.20 29.40 2 0 13.40 -999 ? O2 UNL A 120 >GLY.B 80 10.52 67.66 30.70 10.18 67.23 30.07 10.35 67.44 30.39 1 0 13.66 -999 ? O2 UNL A 120 >ASP.B 81 9.18 71.40 28.05 11.09 72.16 27.64 10.13 71.78 27.84 2 0 11.37 -999 ? O1 UNL A 121 >ILE^B 82 11.50 67.58 24.44 12.90 67.80 24.45 12.20 67.69 24.45 3 0 9.72 -999 ? O2 UNL A 120 >ALA^B 83 8.29 64.50 23.61 6.78 64.51 23.85 7.54 64.50 23.73 2 0 11.93 -999 ? O2 EDO B 124 >MET?B 84 8.75 62.06 20.79 12.45 60.96 19.11 10.60 61.51 19.95 2 0 13.19 -999 ? O2 UNL A 120 >LEU^B 85 4.64 60.63 19.39 3.66 61.83 20.90 4.15 61.23 20.15 3 0 12.67 -999 ? O3 UNL B 120 >HIS^B 86 6.18 54.51 16.30 5.92 52.93 14.94 6.05 53.72 15.62 3 0 11.14 -999 ? O3 UNL B 120 >VAL^B 87 2.17 56.85 15.58 0.79 58.62 15.85 1.48 57.73 15.71 3 0 8.64 -999 ? O3 UNL B 120 >GLU^B 88 1.84 52.24 13.96 1.74 50.16 14.32 1.79 51.20 14.14 2 0 12.22 -999 ? O1 UNL B 120 >ASN^B 89 -1.97 57.24 11.09 -0.47 58.46 10.29 -1.22 57.85 10.69 2 0 -3.65 -999 ? O1 UNL B 120s >ASP^B 90 -4.92 54.54 7.26 -4.59 52.49 7.54 -4.76 53.52 7.40 2 0 9.51 -999 ? O1 UNL B 120 >TRP^B 91 -4.08 61.53 4.81 -1.49 62.34 1.96 -2.78 61.93 3.39 3 0 -4.06 -999 ? O2 UNL B 121s >ALA.B 92 -4.79 58.29 1.33 -3.81 59.29 0.71 -4.30 58.79 1.02 2 0 7.60 -999 ? O2 UNL B 121 >GLY.B 93 -4.90 54.48 1.14 -4.31 54.84 1.47 -4.61 54.66 1.30 1 0 10.33 -999 ? O1 UNL B 120 >MET?B 94 -1.40 53.93 2.58 0.81 56.29 -0.24 -0.29 55.11 1.17 2 0 6.57 -999 ? O2 UNL B 122 >ARG.B 95 -0.81 51.69 8.96 -2.70 49.33 9.76 -1.75 50.51 9.36 2 0 11.72 -999 ? O1 UNL B 120 >PHE.B 96 1.99 57.07 6.22 1.47 58.14 3.66 1.73 57.61 4.94 3 0 -3.69 -999 ? O1 UNL B 120s >ASP.B 97 5.98 54.08 10.86 5.38 52.10 11.08 5.68 53.09 10.97 2 0 9.62 -999 ? O3 UNL B 120 >ASP.B 98 4.04 59.52 12.04 2.84 59.81 10.33 3.44 59.67 11.19 2 0 -2.86 -999 ? O3 UNL B 120s >PHE.B 99 9.66 57.84 14.13 10.29 55.14 14.18 9.97 56.49 14.16 3 0 10.77 -999 ? O3 UNL B 120 >LEU.B 100 5.53 63.48 15.97 3.63 62.71 15.28 4.58 63.09 15.62 3 0 8.66 -999 ? O3 UNL B 120 >THR.B 101 9.09 65.54 17.84 10.90 65.92 16.75 9.99 65.73 17.30 2 0 12.70 -999 ? C2 EDO B 125 >VAL.B 102 6.91 67.77 20.06 4.88 66.85 20.21 5.90 67.31 20.14 3 0 9.02 -999 ? O2 EDO B 124 >LEU.B 103 8.31 71.88 21.77 9.78 73.23 22.70 9.05 72.55 22.24 3 0 9.29 -999 ? C2 EDO B 125 >LEU.B 104 5.54 71.36 26.73 4.06 71.66 28.29 4.80 71.51 27.51 3 0 8.58 -999 ? O2 EDO B 124 >HIS.B 105 6.37 77.36 22.99 7.05 79.33 22.77 6.71 78.35 22.88 3 0 6.72 -999 ? O1 EDO B 125 >GLU.B 106 4.13 80.22 24.76 3.81 81.60 23.22 3.97 80.91 23.99 2 0 5.80 -999 ? OXT ACT B 123 >GLY.B 107 1.19 75.74 28.04 1.43 75.59 27.33 1.31 75.66 27.68 1 0 -7.43 -999 ? O1 EDO B 124s >SER^B 108 0.49 73.38 25.15 -0.25 74.86 23.37 0.12 74.12 24.26 2 0 2.65 -999 ? O2 EDO B 124s >TRP^B 109 1.63 68.64 25.95 5.43 67.69 26.28 3.53 68.17 26.12 3 0 -8.36 -999 ? O2 EDO B 124s >ARG^B 110 2.48 75.10 18.12 2.19 77.46 16.16 2.34 76.28 17.14 2 0 -3.22 -999 ? O ACT B 123s >ILE^B 111 3.74 68.65 15.77 3.19 67.46 15.23 3.46 68.06 15.50 3 0 8.68 -999 ? C2 EDO B 124 >VAL^B 112 8.04 70.44 15.70 9.73 70.98 17.00 8.89 70.71 16.35 3 0 7.71 -999 ? C2 EDO B 125 >SER^B 113 8.60 67.80 13.04 10.49 66.96 11.70 9.54 67.38 12.37 2 0 10.99 -999 ? C1 EDO A 124 >LYS^B 114 7.26 64.63 11.52 2.16 63.17 8.21 4.71 63.90 9.87 2 0 2.68 -999 ? O3 UNL B 120s >VAL^B 115 9.39 61.94 9.81 11.57 61.79 9.88 10.48 61.86 9.84 3 0 8.42 -999 ? O3 UNL B 120 >TYR^B 116 6.30 60.13 6.22 6.68 61.22 3.65 6.49 60.67 4.93 3 0 -4.31 -999 ? O2 UNL B 122s >ARG^B 117 7.92 52.64 7.12 8.52 49.78 8.23 8.22 51.21 7.68 2 0 12.40 -999 ? O3 UNL B 120 >ILE^B 118 4.90 54.56 2.66 4.09 55.18 1.71 4.50 54.87 2.19 3 0 7.04 -999 ? O2 UNL B 122 >ARG.B 119 3.57 49.51 8.21 3.08 49.13 11.20 3.33 49.32 9.71 2 0 11.90 -999 ? O1 UNL B 120 >MET?C 1 -10.99 50.28 24.61 -9.10 50.50 28.58 -10.04 50.39 26.59 2 0 23.04 -999 ? O4 UNL C 120 >THR~C 2 -9.77 52.84 22.03 -10.98 54.61 22.26 -10.37 53.72 22.15 2 0 19.84 -999 ? O1 UNL B 120 >THR~C 3 -6.09 53.62 21.46 -4.90 54.73 19.99 -5.49 54.17 20.72 2 0 14.90 -999 ? O1 UNL B 120 >SER~C 4 -6.34 56.74 23.72 -7.00 58.53 22.20 -6.67 57.63 22.96 2 0 16.28 -999 ? O2 EDO B 124 >GLU~C 5 -10.56 55.06 26.21 -12.39 54.17 25.73 -11.47 54.62 25.97 2 0 23.05 -999 ? O2 EDO B 124 >HIS~C 6 -5.84 50.11 24.92 -7.17 48.51 24.61 -6.51 49.31 24.76 3 0 20.85 -999 ? O2 UNL D 121 >ILE~C 7 -2.23 55.90 25.95 -0.87 55.60 25.57 -1.55 55.75 25.76 3 0 18.32 -999 ? O2 EDO B 124 >ALA~C 8 -4.73 56.24 29.73 -6.14 56.78 29.57 -5.43 56.51 29.65 2 0 19.48 -999 ? O2 EDO B 124 >ALA~C 9 -5.19 52.79 31.33 -5.86 51.59 30.67 -5.52 52.19 31.00 2 0 19.17 -999 ? O4 UNL C 120 >LEU~C 10 -0.57 52.06 29.99 -0.37 50.18 28.86 -0.47 51.12 29.43 3 0 16.11 -999 ? O4 UNL C 120 >THR~C 11 -0.55 55.63 32.89 -0.88 57.32 31.57 -0.72 56.48 32.23 2 0 15.89 -999 ? O4 UNL C 120 >ALA~C 12 -3.31 54.97 35.49 -4.77 54.70 35.18 -4.04 54.83 35.34 2 0 16.23 -999 ? O4 UNL C 120 >LEU~C 13 -1.33 50.53 35.06 -0.96 48.43 35.22 -1.14 49.48 35.14 3 0 12.91 -999 ? O4 UNL C 120 >VAL~C 14 1.68 53.38 36.90 3.33 54.24 35.73 2.51 53.81 36.31 3 0 9.38 -999 ? O4 UNL C 120 >THR~C 16 -1.71 52.75 41.06 -3.47 51.59 40.68 -2.59 52.17 40.87 2 0 13.16 -999 ? O4 UNL C 120 >TYR~C 17 3.62 50.36 39.81 6.01 51.15 38.60 4.81 50.76 39.20 3 0 -5.60 -999 ? O4 UNL C 120s >VAL~C 18 3.64 53.75 42.69 4.66 55.49 41.83 4.15 54.62 42.26 3 0 6.31 -999 ? O4 UNL C 120 >MET?C 19 1.02 54.62 45.33 0.65 57.83 45.36 0.83 56.23 45.35 2 0 11.49 -999 ? O4 UNL C 120 >ALA~C 20 0.35 50.97 46.23 -0.19 49.87 45.27 0.08 50.42 45.75 2 0 10.48 -999 ? O4 UNL C 120 >MET?C 21 4.11 50.44 46.72 7.84 50.45 44.54 5.97 50.44 45.63 2 0 3.30 -999 ? O4 UNL C 120s >THR~C 22 4.46 53.49 49.00 4.71 55.59 48.53 4.58 54.54 48.77 2 0 9.16 -999 ? O4 UNL C 120 >ARG~C 23 -0.44 55.26 51.41 0.90 58.05 50.87 0.23 56.65 51.14 2 0 14.08 -999 ? O4 UNL C 120 >GLY~C 24 2.02 48.80 51.17 1.32 49.22 50.91 1.67 49.01 51.04 1 0 10.02 -999 ? O5 UNL C 121 >ASP~C 25 -2.10 49.28 48.81 -4.17 48.97 48.42 -3.13 49.13 48.61 2 0 15.34 -999 ? O4 UNL C 121 >ARG~C 26 -1.02 40.81 50.65 1.86 39.80 49.97 0.42 40.31 50.31 2 0 11.31 -999 ? O5 UNL C 121 >PRO~C 27 -5.81 44.56 49.53 -4.36 44.29 47.86 -5.09 44.43 48.69 3 0 16.24 -999 ? O5 UNL C 121 >ALA~C 28 -3.95 46.90 44.81 -3.58 48.35 45.14 -3.77 47.62 44.97 2 0 13.94 -999 ? O4 UNL C 120 >LEU~C 29 0.60 45.17 45.00 2.04 46.80 45.33 1.32 45.98 45.17 3 0 9.68 -999 ? O4 UNL C 121 >GLU~C 30 -1.84 40.53 45.80 -2.53 39.26 47.31 -2.18 39.89 46.55 2 0 15.18 -999 ? O5 UNL C 121 >ARG~C 31 -7.78 45.85 40.83 -6.60 48.75 40.75 -7.19 47.30 40.79 2 0 16.50 -999 ? O4 UNL C 120 >ILE~C 32 -1.71 46.51 39.27 -1.59 47.70 40.11 -1.65 47.10 39.69 3 0 12.32 -999 ? O4 UNL C 120 >PHE^C 33 2.65 43.42 40.04 4.47 45.51 40.11 3.56 44.47 40.07 3 0 9.48 -999 ? O4 UNL C 120 >PHE^C 34 -0.27 38.40 35.32 -1.88 38.80 33.09 -1.08 38.60 34.21 3 0 11.25 -999 ? C1 EDO D 122 >GLY^C 35 0.70 36.27 40.54 1.09 36.35 39.85 0.90 36.31 40.20 1 0 -10.28 -999 ? C1 EDO D 122s >LYS^C 36 3.57 34.76 38.54 0.16 31.67 36.26 1.87 33.21 37.40 2 0 -5.26 -999 ? C1 EDO D 122s >ALA^C 37 5.11 38.22 37.92 4.41 39.57 38.05 4.76 38.90 37.99 2 0 11.49 -999 ? C1 EDO D 122 >SER^C 38 8.72 38.86 38.92 10.00 38.70 36.86 9.36 38.78 37.89 2 0 11.91 -999 ? C1 EDO D 122 >GLU^C 39 10.89 44.03 41.59 10.99 44.90 43.48 10.94 44.47 42.53 2 0 -3.34 -999 ? O3 UNL C 121s >VAL^C 40 14.22 41.69 39.31 14.65 39.96 38.04 14.43 40.83 38.67 3 0 8.70 -999 ? O1 UNL C 121 >GLY^C 41 17.28 43.93 39.84 17.36 43.27 40.35 17.32 43.60 40.10 1 0 7.08 -999 ? O2 UNL C 121 >HIS^C 42 22.41 43.78 39.88 22.98 42.53 38.31 22.70 43.16 39.10 3 0 11.08 -999 ? O2 UNL C 121 >TYR^C 43 18.56 45.90 46.92 17.65 47.40 49.10 18.10 46.65 48.01 3 0 -4.18 -999 ? O2 UNL C 121s >GLU.C 44 22.14 45.30 49.28 21.47 45.74 51.27 21.80 45.52 50.27 2 0 8.88 -999 ? O2 UNL C 121 >GLY.C 45 25.66 44.22 44.76 24.99 43.98 44.90 25.32 44.10 44.83 1 0 11.39 -999 ? O2 UNL C 121 >GLU^C 46 24.43 40.31 46.63 24.04 39.47 48.51 24.23 39.89 47.57 2 0 12.09 -999 ? O1 UNL C 121 >LEU^C 47 20.99 38.86 41.02 19.74 38.64 39.25 20.36 38.75 40.13 3 0 11.09 -999 ? O1 UNL C 121 >LEU^C 48 17.01 41.20 44.66 15.92 41.07 46.53 16.47 41.14 45.59 3 0 -4.97 -999 ? O1 UNL C 121s >TRP^C 49 12.87 36.04 40.22 14.41 36.20 36.63 13.64 36.12 38.43 3 0 11.92 -999 ? O1 UNL C 121 >ASN^C 50 10.99 39.82 44.44 12.40 40.64 45.79 11.70 40.23 45.11 2 0 4.75 -999 ? O1 UNL C 121 >SER^C 51 8.06 36.78 43.33 7.38 35.89 45.47 7.72 36.33 44.40 2 0 11.04 -999 ? O5 UNL C 121 >ARG~C 52 1.29 39.83 42.56 -1.22 38.10 42.98 0.04 38.96 42.77 2 0 13.74 -999 ? C1 EDO D 122 >ASP~C 53 4.15 36.63 47.48 3.75 36.53 49.55 3.95 36.58 48.52 2 0 12.12 -999 ? O5 UNL C 121 >ALA~C 54 8.04 38.71 48.05 9.25 37.97 47.51 8.64 38.34 47.78 2 0 8.27 -999 ? O5 UNL C 121 >PHE~C 55 7.11 43.65 44.45 6.03 46.09 43.68 6.57 44.87 44.07 3 0 5.29 -999 ? O4 UNL C 121 >ILE~C 56 3.20 42.33 47.91 1.80 42.34 47.53 2.50 42.33 47.72 3 0 9.32 -999 ? O5 UNL C 121 >ALA~C 57 6.02 41.85 51.42 6.63 40.48 51.70 6.33 41.17 51.56 2 0 8.10 -999 ? O5 UNL C 121 >MET?C 58 8.95 44.32 51.07 12.40 42.99 48.83 10.68 43.66 49.95 2 0 -3.49 -999 ? O5 UNL C 121s >CYH~C 59 6.49 47.15 50.24 6.28 47.17 47.47 6.38 47.16 48.85 2 0 4.89 -999 ? O4 UNL C 121 >GLU~C 60 2.63 44.64 52.74 1.89 42.67 53.01 2.26 43.65 52.87 2 0 11.06 -999 ? O5 UNL C 121 >ASP~C 61 8.90 45.32 55.24 8.45 43.24 55.59 8.67 44.28 55.42 2 0 8.67 -999 ? O5 UNL C 121 >ALA~C 62 8.73 49.73 54.17 9.66 49.86 52.96 9.20 49.79 53.57 2 0 6.57 -999 ? O5 UNL C 121 >ALA~C 63 5.11 51.11 54.03 3.89 50.30 54.45 4.50 50.71 54.24 2 0 10.66 -999 ? O5 UNL C 121 >ASP.C 64 5.72 55.64 54.30 5.95 57.50 55.28 5.84 56.57 54.79 2 0 14.61 -999 ? O5 UNL C 121 >ALA.C 65 1.02 56.29 55.07 0.11 56.02 56.28 0.56 56.15 55.67 2 0 17.06 -999 ? O5 UNL C 121 >THR.C 67 4.78 60.39 52.03 6.44 59.18 51.23 5.61 59.79 51.63 2 0 12.43 -999 ? O3 UNL C 120 >PRO.C 69 3.88 58.35 45.76 5.28 59.86 46.57 4.58 59.10 46.17 3 0 10.04 -999 ? O4 UNL C 120 >TRP^C 71 4.72 59.31 41.54 2.53 58.78 38.34 3.63 59.04 39.94 3 0 9.84 -999 ? O4 UNL C 120 >ALA^C 72 7.55 60.12 36.37 8.61 61.15 36.03 8.08 60.63 36.20 2 0 11.38 -999 ? O4 UNL C 120 >ILE^C 73 5.34 57.90 32.67 4.18 57.10 32.39 4.76 57.50 32.53 3 0 12.20 -999 ? O4 UNL C 120 >SER^C 74 9.64 58.30 30.75 11.51 58.30 32.23 10.57 58.30 31.49 2 0 12.03 -999 ? O4 UNL C 120 >SER^C 75 8.13 56.13 28.01 9.84 54.37 27.60 8.98 55.25 27.80 2 0 14.66 -999 ? O4 UNL C 120 >VAL^C 76 5.19 53.93 27.10 3.21 54.32 27.95 4.20 54.13 27.52 3 0 15.66 -999 ? O4 UNL C 120 >SER^C 77 5.29 51.48 24.17 7.65 51.83 23.90 6.47 51.65 24.03 2 0 17.17 -999 ? O2 UNL D 121 >VAL^C 78 2.36 49.38 22.89 0.38 50.00 23.65 1.37 49.69 23.27 3 0 16.34 -999 ? O2 UNL D 121 >GLN^C 79 4.39 46.73 19.48 4.10 47.67 17.59 4.25 47.20 18.53 2 0 13.36 -999 ? O2 UNL D 121 >GLY.C 80 -1.43 45.00 20.33 -1.01 45.40 20.94 -1.22 45.20 20.63 1 0 13.66 -999 ? O2 UNL D 121 >ASP.C 81 -2.96 42.27 23.96 -2.13 40.41 23.34 -2.54 41.34 23.65 2 0 11.90 -999 ? O2 UNL D 121 >ILE^C 82 2.66 42.96 24.68 3.27 41.95 23.86 2.97 42.46 24.27 3 0 9.87 -999 ? O2 UNL D 121 >ALA^C 83 3.22 47.05 26.50 2.15 47.96 27.15 2.69 47.51 26.83 2 0 15.83 -999 ? O2 UNL D 121 >MET?C 84 6.45 48.20 28.08 9.74 47.16 25.50 8.10 47.68 26.79 2 0 13.37 -999 ? O2 UNL D 121 >LEU^C 85 5.73 51.33 31.48 3.74 51.54 30.55 4.74 51.44 31.01 3 0 12.00 -999 ? O4 UNL C 120 >HIS^C 86 12.07 54.23 31.49 13.68 55.26 32.35 12.88 54.74 31.92 3 0 11.05 -999 ? O4 UNL C 120 >VAL^C 87 8.97 54.68 35.05 7.05 54.26 36.06 8.01 54.47 35.55 3 0 7.25 -999 ? O4 UNL C 120 >GLU^C 88 12.59 58.30 35.82 13.19 60.31 35.52 12.89 59.31 35.67 2 0 11.49 -999 ? O4 UNL C 120 >ASN^C 89 9.41 54.99 41.01 8.10 54.93 42.70 8.76 54.96 41.86 2 0 -3.82 -999 ? O4 UNL C 120s >ASP^C 90 11.77 58.45 44.97 12.94 59.76 43.83 12.36 59.10 44.40 2 0 8.61 -999 ? O3 UNL C 120 >TRP^C 91 9.36 51.92 47.99 11.95 49.16 49.10 10.66 50.54 48.54 3 0 -4.16 -999 ? O4 UNL C 121s >ALA.C 92 13.25 54.12 50.48 13.59 52.64 50.64 13.42 53.38 50.56 2 0 7.62 -999 ? O4 UNL C 121 >GLY.C 93 15.48 57.15 49.76 15.38 56.60 49.23 15.43 56.87 49.50 1 0 10.09 -999 ? O3 UNL C 120 >MET?C 94 16.73 55.84 46.38 18.39 52.09 47.69 17.56 53.96 47.03 2 0 6.77 -999 ? O2 UNL C 121 >ARG.C 95 15.55 59.75 40.47 14.74 62.60 41.35 15.15 61.18 40.91 2 0 11.83 -999 ? O3 UNL C 120 >PHE.C 96 14.35 52.19 42.36 14.99 51.01 44.81 14.67 51.60 43.58 3 0 -3.69 -999 ? O3 UNL C 120s >ASP.C 97 15.43 53.34 35.72 16.12 55.29 35.52 15.78 54.31 35.62 2 0 9.59 -999 ? O3 UNL C 120 >ASP.C 98 10.35 50.64 37.21 10.56 50.62 39.32 10.45 50.63 38.26 2 0 -2.95 -999 ? O4 UNL C 120s >PHE.C 99 13.26 49.17 31.78 15.22 50.84 30.66 14.24 50.01 31.22 3 0 11.23 -999 ? O1 UNL C 120 >LEU.C 100 6.48 47.85 33.96 7.07 48.65 35.91 6.78 48.25 34.93 3 0 8.26 -999 ? O4 UNL C 120 >THR.C 101 6.27 44.65 30.78 7.77 43.16 30.55 7.02 43.90 30.67 2 0 13.29 -999 ? O2 UNL D 121 >VAL.C 102 2.46 44.52 30.76 1.77 46.41 31.69 2.12 45.46 31.23 3 0 14.43 -999 ? O4 UNL C 120 >LEU.C 103 -0.01 40.83 29.35 -0.53 39.15 28.01 -0.27 39.99 28.68 3 0 12.03 -999 ? O1 UNL D 120 >LEU.C 104 -4.30 44.03 27.14 -6.19 45.08 26.92 -5.24 44.56 27.03 3 0 17.59 -999 ? O1 UNL D 120 >HIS.C 105 -5.28 37.80 30.64 -5.96 35.82 30.73 -5.62 36.81 30.69 3 0 12.92 -999 ? O1 EDO D 122 >GLU.C 106 -9.31 37.27 30.51 -10.55 36.45 28.97 -9.93 36.86 29.74 2 0 16.92 -999 ? O1 EDO D 122 >GLY.C 107 -9.94 43.51 29.53 -9.34 43.28 29.88 -9.64 43.39 29.70 1 0 20.50 -999 ? O1 UNL D 120 >SER^C 108 -7.28 44.75 32.00 -8.87 44.41 33.83 -8.07 44.58 32.92 2 0 20.45 -999 ? C1 EDO D 122 >TRP^C 109 -4.43 48.20 29.59 -1.99 46.88 26.79 -3.21 47.54 28.19 3 0 18.63 -999 ? O2 UNL D 121 >ARG^C 110 -4.23 41.37 35.71 -3.87 39.23 37.95 -4.05 40.30 36.83 2 0 13.69 -999 ? C1 EDO D 122 >ILE^C 111 2.80 44.44 36.08 3.56 45.56 36.59 3.18 45.00 36.33 3 0 10.75 -999 ? O4 UNL C 120 >VAL^C 112 4.14 40.53 33.86 3.98 39.43 31.95 4.06 39.98 32.91 3 0 11.48 -999 ? C1 EDO D 122 >SER^C 113 7.56 41.72 35.00 8.85 41.85 32.93 8.21 41.79 33.96 2 0 12.45 -999 ? O1 UNL C 120 >LYS^C 114 9.31 44.65 36.67 10.49 47.63 41.58 9.90 46.14 39.13 2 0 -2.48 -999 ? O1 UNL C 120s >VAL^C 115 13.08 44.99 36.17 13.61 44.19 34.20 13.35 44.59 35.18 3 0 8.78 -999 ? O1 UNL C 120 >TYR^C 116 14.68 47.32 40.32 15.56 45.65 42.40 15.12 46.49 41.36 3 0 -3.89 -999 ? O3 UNL C 121s >ARG^C 117 19.59 52.37 37.04 20.94 54.50 35.21 20.26 53.43 36.13 2 0 12.47 -999 ? O1 UNL C 120 >ILE^C 118 19.44 51.49 42.67 19.15 51.18 44.02 19.30 51.34 43.35 3 0 6.92 -999 ? O2 UNL C 121 >ARG.C 119 18.52 57.65 38.32 16.53 58.89 36.33 17.52 58.27 37.32 2 0 11.23 -999 ? O3 UNL C 120 >MET?D 1 31.58 49.30 28.47 31.16 45.29 27.41 31.37 47.30 27.94 2 0 24.27 -999 ? O ACT A 123 >THR~D 2 29.91 52.40 26.94 31.13 53.02 25.29 30.52 52.71 26.11 2 0 17.87 -999 ? O1 UNL A 120 >THR~D 3 26.17 52.47 26.08 25.22 54.34 26.70 25.69 53.40 26.39 2 0 15.05 -999 ? O1 UNL A 120 >SER~D 4 27.20 51.98 22.40 27.74 54.15 21.67 27.47 53.07 22.04 2 0 15.49 -999 ? O1 UNL A 120 >GLU~D 5 31.55 49.46 23.40 33.29 49.62 24.59 32.42 49.54 23.99 2 0 21.81 -999 ? O1 UNL A 120 >HIS~D 6 26.34 48.22 27.78 27.42 47.91 29.54 26.88 48.07 28.66 3 0 20.32 -999 ? O1 UNL C 120 >ILE~D 7 23.45 49.70 21.80 22.54 50.73 21.48 23.00 50.21 21.64 3 0 18.68 -999 ? O1 UNL A 120 >ALA~D 8 26.18 46.26 20.14 27.62 46.54 19.84 26.90 46.40 19.99 2 0 20.99 -999 ? O4 UNL D 121 >ALA~D 9 26.07 43.46 22.78 26.59 43.58 24.23 26.33 43.52 23.50 2 0 19.48 -999 ? O4 UNL D 121 >LEU~D 10 21.47 44.86 23.41 21.00 45.22 25.54 21.24 45.04 24.48 3 0 16.15 -999 ? O4 UNL D 121 >THR~D 11 22.15 43.61 19.03 22.50 45.13 17.52 22.33 44.37 18.28 2 0 15.97 -999 ? O4 UNL D 121 >ALA~D 12 24.32 40.45 19.10 25.74 40.40 19.69 25.03 40.42 19.39 2 0 16.61 -999 ? O4 UNL D 121 >LEU~D 13 21.61 39.70 23.03 21.06 38.99 24.96 21.33 39.34 24.00 3 0 13.32 -999 ? O4 UNL D 121 >VAL~D 14 18.98 39.42 19.42 17.58 41.04 18.97 18.28 40.23 19.20 3 0 9.71 -999 ? O4 UNL D 121 >GLU~D 15 22.45 37.37 14.62 23.87 38.23 13.32 23.16 37.80 13.97 2 0 15.03 -999 ? O4 UNL D 121 >THR~D 16 21.76 34.83 18.79 23.36 34.47 20.20 22.56 34.65 19.49 2 0 13.48 -999 ? O4 UNL D 121 >TYR~D 17 16.02 35.86 20.85 13.28 36.01 21.15 14.65 35.93 21.00 3 0 -5.40 -999 ? O4 UNL D 121s >VAL~D 18 16.40 34.55 16.68 15.60 36.13 15.41 16.00 35.34 16.05 3 0 6.39 -999 ? O4 UNL D 121 >MET?D 19 18.86 32.03 15.17 19.84 33.18 12.19 19.35 32.60 13.68 2 0 11.74 -999 ? O4 UNL D 121 >ALA~D 20 18.81 29.80 18.27 19.31 30.17 19.65 19.06 29.99 18.96 2 0 10.63 -999 ? O4 UNL D 121 >MET?D 21 14.98 29.75 18.22 12.44 32.91 19.50 13.71 31.33 18.86 2 0 3.51 -999 ? O4 UNL D 121s >THR~D 22 14.89 28.85 14.55 15.02 30.04 12.78 14.95 29.44 13.66 2 0 9.05 -999 ? O4 UNL D 121 >ARG~D 23 19.74 26.34 12.55 19.00 28.14 10.12 19.37 27.24 11.33 2 0 14.04 -999 ? O4 UNL D 121 >GLY~D 24 16.26 24.77 18.27 17.05 25.05 18.07 16.66 24.91 18.17 1 0 9.29 -999 ? O6 UNL D 120 >ASP~D 25 20.63 26.53 19.20 22.65 26.43 19.85 21.64 26.48 19.53 2 0 14.55 -999 ? O6 UNL D 120 >ARG~D 26 18.14 22.11 26.29 15.23 22.62 27.26 16.68 22.37 26.78 2 0 11.37 -999 ? O6 UNL D 120 >PRO~D 27 23.32 23.65 23.99 21.99 25.35 24.52 22.65 24.50 24.25 3 0 -15.37 -999 ? O6 UNL D 120s >ALA~D 28 22.49 29.02 23.05 22.36 29.21 21.53 22.42 29.12 22.29 2 0 14.03 -999 ? O6 UNL D 120 >LEU~D 29 17.71 29.22 24.15 16.58 29.81 22.35 17.15 29.52 23.25 3 0 9.16 -999 ? O6 UNL D 120 >GLU~D 30 19.22 26.42 28.40 19.65 24.40 28.88 19.43 25.41 28.64 2 0 14.62 -999 ? O6 UNL D 120 >ARG~D 31 26.41 29.86 26.17 26.01 28.18 23.57 26.21 29.02 24.87 2 0 17.90 -999 ? O6 UNL D 120 >ILE~D 32 20.79 34.64 25.49 20.78 34.50 24.09 20.78 34.57 24.79 3 0 12.56 -999 ? O4 UNL D 121 >PHE^D 33 15.87 33.19 27.56 14.29 34.16 25.49 15.08 33.68 26.52 3 0 9.12 -999 ? O4 UNL D 120 >PHE^D 34 18.30 35.46 34.33 20.17 37.36 35.15 19.24 36.41 34.74 3 0 15.45 -999 ? O1 UNL C 121 >GLY^D 35 16.62 30.05 34.28 16.31 30.78 34.41 16.46 30.42 34.35 1 0 10.73 -999 ? O2 EDO D 122 >LYS^D 36 13.75 31.86 36.10 16.42 33.03 41.74 15.09 32.45 38.92 2 0 13.24 -999 ? O1 UNL C 121 >ALA^D 37 12.66 33.85 33.01 13.58 34.26 31.86 13.12 34.06 32.44 2 0 10.00 -999 ? O2 EDO D 122 >SER^D 38 9.26 33.35 31.39 7.79 35.02 32.38 8.52 34.19 31.89 2 0 7.52 -999 ? O2 EDO D 122 >GLU^D 39 7.68 33.23 25.38 7.69 31.85 23.84 7.69 32.54 24.61 2 0 -3.08 -999 ? O5 UNL D 120s >VAL^D 40 4.29 35.07 28.16 3.70 35.69 30.17 4.00 35.38 29.16 3 0 7.82 -999 ? O1 UNL D 120 >GLY^D 41 1.64 35.80 25.51 1.41 35.09 25.88 1.52 35.44 25.70 1 0 6.53 -999 ? O1 UNL D 120 >HIS^D 42 -3.36 36.49 24.98 -3.98 37.57 26.66 -3.67 37.03 25.82 3 0 10.83 -999 ? O1 UNL D 120 >TYR^D 43 0.19 30.40 20.63 1.29 28.96 18.51 0.74 29.68 19.57 3 0 -3.88 -999 ? O2 UNL D 120s >GLY.D 45 -6.91 32.44 22.43 -6.22 32.12 22.65 -6.56 32.28 22.54 1 0 11.46 -999 ? O2 UNL D 120 >GLU^D 46 -5.62 28.45 25.08 -4.84 26.43 24.99 -5.23 27.44 25.04 2 0 10.31 -999 ? O1 UNL D 120 >LEU^D 47 -3.00 33.58 29.11 -1.66 35.10 29.99 -2.33 34.34 29.55 3 0 9.43 -999 ? O1 EDO D 122 >LEU^D 48 1.23 30.38 26.37 0.18 29.28 24.79 0.71 29.83 25.58 3 0 -4.54 -999 ? O1 UNL D 120s >TRP^D 49 4.55 32.22 33.19 2.87 35.68 34.02 3.71 33.95 33.61 3 0 -5.43 -999 ? C1 EDO D 122s >ASN^D 50 6.58 29.19 28.10 5.03 28.73 26.76 5.80 28.96 27.43 2 0 -4.04 -999 ? O1 UNL D 120s >SER^D 51 9.20 28.52 31.61 9.48 26.13 31.63 9.34 27.33 31.62 2 0 -4.18 -999 ? O2 EDO D 122s >ARG~D 52 16.46 29.42 30.10 18.62 28.27 31.95 17.54 28.84 31.02 2 0 12.57 -999 ? O2 EDO D 122 >ASP~D 53 12.47 24.00 30.75 12.88 22.02 30.19 12.67 23.01 30.47 2 0 9.46 -999 ? O2 EDO D 122 >ALA~D 54 9.11 24.93 28.00 7.83 25.36 28.71 8.47 25.15 28.36 2 0 5.67 -999 ? O2 EDO D 122 >PHE~D 55 11.24 29.95 25.10 12.82 31.39 23.33 12.03 30.67 24.22 3 0 5.02 -999 ? O4 UNL D 120 >ILE~D 56 14.36 25.77 25.39 15.81 25.93 25.65 15.08 25.85 25.52 3 0 8.79 -999 ? O6 UNL D 120 >ALA~D 57 11.27 22.68 24.12 10.48 21.99 25.23 10.88 22.34 24.67 2 0 8.51 -999 ? O6 UNL D 120 >MET?D 58 8.80 24.38 21.72 5.68 26.55 23.67 7.24 25.46 22.69 2 0 -3.79 -999 ? O5 UNL D 120s >CYH~D 59 11.73 25.76 19.68 12.20 28.33 20.57 11.97 27.05 20.12 2 0 3.91 -999 ? O6 UNL D 120 >GLU~D 60 14.90 22.06 21.54 15.30 21.09 23.39 15.10 21.58 22.47 2 0 10.80 -999 ? O6 UNL D 120 >ASP~D 61 8.67 20.75 19.09 8.69 19.59 20.88 8.68 20.17 19.99 2 0 9.35 -999 ? O6 UNL D 120 >ALA~D 62 9.61 23.33 15.56 8.83 24.61 15.82 9.22 23.97 15.69 2 0 6.60 -999 ? O6 UNL D 120 >ALA.D 63 13.39 23.46 14.69 14.49 22.68 15.43 13.94 23.07 15.06 2 0 10.27 -999 ? O6 UNL D 120 >ASP.D 64 13.60 24.97 10.35 13.68 24.82 8.22 13.64 24.90 9.29 2 0 14.25 -999 ? O6 UNL D 120 >ALA.D 65 18.20 23.70 10.11 18.92 22.35 10.05 18.56 23.03 10.08 2 0 16.44 -999 ? O6 UNL D 120 >GLU.D 66 17.86 23.22 5.45 19.94 23.09 4.88 18.90 23.15 5.16 2 0 20.53 -999 ? O6 UNL D 120 >THR.D 67 15.47 28.51 7.00 13.68 29.06 8.14 14.57 28.79 7.57 2 0 12.42 -999 ? O4 UNL D 121 >ASP.D 68 17.71 32.74 6.33 19.44 31.75 5.62 18.58 32.24 5.97 2 0 16.18 -999 ? O4 UNL D 121 >PRO.D 69 16.60 33.52 11.58 15.42 33.40 9.71 16.01 33.46 10.65 3 0 9.88 -999 ? O4 UNL D 121 >TRP^D 71 16.42 37.87 12.00 18.79 40.33 13.87 17.60 39.10 12.93 3 0 10.09 -999 ? O4 UNL D 121 >ALA^D 72 14.34 43.27 12.98 13.43 44.15 12.13 13.88 43.71 12.56 2 0 11.41 -999 ? O4 UNL D 121 >ILE^D 73 16.73 45.55 16.58 17.79 45.43 17.62 17.26 45.49 17.10 3 0 12.65 -999 ? O4 UNL D 121 >SER^D 74 12.56 47.89 16.28 10.71 46.85 15.23 11.64 47.37 15.76 2 0 12.09 -999 ? O4 UNL D 121 >SER^D 75 13.76 49.47 19.52 11.92 49.35 21.21 12.84 49.41 20.37 2 0 14.59 -999 ? O4 UNL D 121 >VAL^D 76 16.42 49.20 22.21 18.60 49.02 21.87 17.51 49.11 22.04 3 0 16.25 -999 ? O4 UNL D 121 >SER^D 77 16.39 51.19 25.49 14.15 52.06 25.13 15.27 51.62 25.31 2 0 17.37 -999 ? O1 UNL C 120 >VAL^D 78 19.14 51.10 28.13 21.08 50.24 27.55 20.11 50.67 27.84 3 0 16.60 -999 ? O1 UNL C 120 >GLN^D 79 17.07 53.69 31.61 17.77 55.71 31.48 17.42 54.70 31.54 2 0 13.66 -999 ? O1 UNL C 120 >GLY.D 80 22.47 51.35 33.54 22.05 50.97 32.90 22.26 51.16 33.22 1 0 13.84 -999 ? O1 UNL C 120 >ASP.D 81 23.09 46.78 34.91 22.05 46.89 36.74 22.57 46.84 35.82 2 0 11.66 -999 ? O2 UNL C 121 >ILE^D 82 17.62 47.30 33.41 16.96 47.83 34.60 17.29 47.56 34.00 3 0 10.07 -999 ? O1 UNL C 120 >ALA^D 83 17.44 47.16 28.91 18.51 46.69 27.87 17.97 46.93 28.39 2 0 16.08 -999 ? O1 UNL C 120 >MET?D 84 14.26 46.86 26.85 11.21 49.45 28.34 12.74 48.15 27.59 2 0 13.85 -999 ? O1 UNL C 120 >LEU^D 85 15.06 44.26 23.08 17.21 44.14 23.25 16.14 44.20 23.17 3 0 11.92 -999 ? O4 UNL D 121 >HIS^D 86 9.38 46.25 19.45 7.88 46.01 18.01 8.63 46.13 18.73 3 0 11.05 -999 ? O4 UNL D 121 >VAL^D 87 12.09 42.63 18.23 13.74 41.20 18.51 12.92 41.92 18.37 3 0 7.33 -999 ? O4 UNL D 121 >GLU^D 88 9.06 44.10 14.61 8.50 45.60 13.20 8.78 44.85 13.90 2 0 11.71 -999 ? O4 UNL D 121 >ASN^D 89 11.11 37.48 15.55 12.19 35.68 15.11 11.65 36.58 15.33 2 0 -3.90 -999 ? O4 UNL D 121s >ASP^D 90 9.01 35.21 10.76 8.21 36.88 9.75 8.61 36.05 10.25 2 0 8.88 -999 ? O3 UNL D 121 >TRP^D 91 10.15 29.90 15.96 7.03 28.31 17.75 8.59 29.10 16.85 3 0 -3.94 -999 ? O6 UNL D 120s >ALA.D 92 6.37 28.85 12.75 5.76 28.27 14.06 6.06 28.56 13.40 2 0 7.24 -999 ? O6 UNL D 120 >GLY.D 93 4.77 30.90 9.92 4.80 31.17 10.63 4.79 31.04 10.27 1 0 9.86 -999 ? O3 UNL D 121 >MET?D 94 3.57 33.80 12.13 1.44 31.43 14.93 2.50 32.62 13.53 2 0 6.65 -999 ? O2 UNL D 120 >PHE.D 96 5.68 35.96 17.16 4.68 33.37 17.27 5.18 34.66 17.22 3 0 -3.49 -999 ? O3 UNL D 121s >ASP.D 97 5.47 42.59 18.45 5.09 43.52 16.67 5.28 43.06 17.56 2 0 9.49 -999 ? O2 UNL D 121 >ASP.D 98 9.78 39.41 20.97 9.24 37.54 20.06 9.51 38.47 20.51 2 0 -2.73 -999 ? O2 UNL D 121s >PHE.D 99 7.26 44.53 23.92 5.95 46.58 22.56 6.60 45.56 23.24 3 0 11.03 -999 ? O2 UNL D 121 >LEU.D 100 13.34 41.05 25.20 13.38 39.38 23.83 13.36 40.21 24.52 3 0 8.65 -999 ? O4 UNL D 121 >THR.D 101 13.60 42.99 29.29 11.94 43.37 30.64 12.77 43.18 29.96 2 0 13.14 -999 ? O1 UNL C 120 >VAL.D 102 17.25 42.22 29.87 18.08 41.81 27.82 17.67 42.01 28.85 3 0 14.69 -999 ? O4 UNL D 121 >LEU.D 103 19.32 41.92 34.06 19.68 42.47 36.14 19.50 42.20 35.10 3 0 12.48 -999 ? O3 UNL C 121 >LEU.D 104 24.32 44.13 32.26 26.32 44.24 31.47 25.32 44.18 31.86 3 0 17.72 -999 ? O2 UNL C 121 >HIS.D 105 23.83 38.69 36.95 24.24 37.90 38.85 24.03 38.30 37.90 3 0 14.92 -999 ? O2 UNL C 121 >GLU.D 106 27.55 37.36 37.63 29.01 37.81 39.12 28.28 37.59 38.37 2 0 18.22 -999 ? O2 UNL C 121 >GLY.D 107 29.51 40.46 32.43 28.82 40.29 32.46 29.16 40.38 32.44 1 0 20.95 -999 ? O2 UNL C 121 >SER^D 108 26.73 39.51 29.99 26.39 37.12 30.30 26.56 38.31 30.15 2 0 20.37 -999 ? O4 UNL D 121 >TRP^D 109 24.63 43.24 27.50 22.40 45.79 29.51 23.52 44.52 28.51 3 0 18.73 -999 ? O1 UNL C 120 >ARG^D 110 23.27 36.96 31.69 25.36 34.60 31.75 24.32 35.78 31.72 2 0 20.39 -999 ? O4 UNL D 121 >ILE^D 111 16.14 37.34 27.99 15.47 37.38 26.69 15.81 37.36 27.34 3 0 10.93 -999 ? O4 UNL D 121 >VAL^D 112 14.63 38.34 32.35 14.85 39.72 34.06 14.74 39.03 33.20 3 0 14.12 -999 ? O3 UNL C 121 >SER^D 113 11.24 38.45 30.64 9.07 39.69 30.88 10.15 39.07 30.76 2 0 11.87 -999 ? O2 UNL D 121 >LYS^D 114 9.81 37.88 27.23 9.93 34.33 22.02 9.87 36.11 24.63 2 0 2.93 -999 ? O2 UNL D 121s >VAL^D 115 6.27 38.95 26.37 5.06 39.96 27.88 5.67 39.45 27.12 3 0 8.68 -999 ? O2 UNL D 121 >TYR^D 116 4.65 36.03 22.42 3.21 33.72 23.04 3.93 34.88 22.73 3 0 -4.28 -999 ? O3 UNL D 120s >ARG^D 117 1.03 41.66 18.49 0.34 44.33 16.98 0.69 42.99 17.74 2 0 12.34 -999 ? O2 UNL D 121 >ILE^D 118 0.49 36.17 17.11 0.53 34.78 16.83 0.51 35.48 16.97 3 0 7.32 -999 ? O2 UNL D 120 >ARG.D 119 2.87 42.24 13.28 5.08 44.26 12.79 3.97 43.25 13.04 2 0 11.70 -999 ? O3 UNL D 121