REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 23-NOV-05 2F4P COMPND HYPOTHETICAL PROTEIN TM1010; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: THERMOTOGA MARITIMA; SOURCE 3 ORGANISM_TAXID: 243274; SOURCE 4 STRAIN: MSB8; SOURCE 5 GENE: TM1010; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 25 8 HET MSE B 25 8 HET MSE C 25 8 HET MSE D 25 8 HET UNL A 136 10 HET UNL D 136 9 HET UNL C 136 9 HET UNL B 136 9 HET EDO A 137 4 HET EDO B 137 4 HET EDO A 138 4 HET EDO B 138 4 HET EDO D 137 4 HET EDO C 137 4 HET EDO B 139 4 HET EDO C 138 4 HET EDO B 140 4 HET EDO D 138 4 SITE 1 AC1 7 TYR A 39 VAL A 41 HIS A 52 HIS A 54 SITE 1 AC2 7 TYR D 39 VAL D 41 HIS D 52 HIS D 54 SITE 1 AC3 6 TYR C 39 HIS C 52 HIS C 54 HIS C 95 SITE 1 AC4 6 TYR B 39 HIS B 52 HIS B 54 HIS B 95 SITE 1 AC5 6 TYR A 69 GLN A 70 GLU A 71 LYS A 74 SITE 1 AC6 6 TYR B 69 GLN B 70 GLU B 71 LYS B 74 SITE 1 AC7 5 GLN A 70 PRO A 75 ALA A 76 ALA A 131 SITE 1 AC8 5 SER B 14 PHE B 17 THR B 18 GLY B 19 SITE 1 AC9 7 TYR D 69 GLN D 70 GLU D 71 LYS D 74 SITE 1 BC1 6 TYR C 69 GLN C 70 GLU C 71 LYS C 74 SITE 1 BC2 9 ASP B 4 ILE B 5 PHE B 6 ASP B 40 SITE 1 BC3 6 LEU C 26 VAL C 27 THR C 28 ASP C 29 SITE 1 BC4 6 GLU A 86 HOH A 169 LEU B 26 THR B 28 SITE 1 BC5 4 GLU B 126 ARG B 129 GLY D 121 SER D 122 >VAL~A 2 30.73 46.94 3.43 32.87 47.53 3.23 31.80 47.23 3.33 3 0 14.37 -999 ? O10 UNL A 136 >ASP~A 3 30.24 43.74 7.12 32.31 43.44 7.57 31.28 43.59 7.34 2 0 9.31 -999 ? O10 UNL A 136 >ASP~A 4 25.50 45.12 3.97 24.96 46.32 5.62 25.23 45.72 4.80 2 0 15.59 -999 ? O2 EDO B 137 >ILE~A 5 29.02 42.58 0.46 29.14 42.47 -0.37 29.08 42.53 0.04 3 0 17.38 -999 ? O10 UNL A 136 >PHE~A 6 30.73 39.35 3.77 33.22 40.25 2.87 31.98 39.80 3.32 3 0 13.48 -999 ? O10 UNL A 136 >GLU.A 7 24.58 34.03 4.45 22.60 34.61 3.87 23.59 34.32 4.16 2 0 19.32 -999 ? O9 UNL A 136 >ARG.A 8 26.79 32.33 9.08 28.58 29.86 9.10 27.68 31.10 9.09 2 0 15.23 -999 ? O9 UNL A 136 >GLY.A 9 29.87 38.59 7.84 29.97 37.89 7.36 29.92 38.24 7.60 1 0 10.64 -999 ? O10 UNL A 136 >SER^A 10 33.55 38.35 7.02 34.54 40.26 8.02 34.05 39.31 7.52 2 0 8.33 -999 ? O10 UNL A 136 >LYS^A 11 35.32 35.28 8.33 37.41 30.42 9.36 36.37 32.85 8.85 2 0 13.39 -999 ? O9 UNL A 136 >GLY.A 12 37.51 36.03 11.34 37.66 35.55 10.69 37.59 35.79 11.01 1 0 7.81 -999 ? O10 UNL A 136 >SER.A 13 41.21 36.00 10.51 43.45 36.81 10.16 42.33 36.40 10.33 2 0 11.05 -999 ? O10 UNL A 136 >SER.A 14 43.34 33.34 12.16 44.83 32.66 10.40 44.09 33.00 11.28 2 0 14.19 -999 ? O6 UNL A 136 >ASP.A 15 45.68 37.65 12.43 46.95 37.57 10.73 46.32 37.61 11.58 2 0 13.19 -999 ? O6 UNL A 136 >PHE.A 16 42.83 39.39 14.68 44.20 41.25 13.13 43.51 40.32 13.91 3 0 8.07 -999 ? O6 UNL A 136 >PHE^A 17 38.72 35.62 15.50 37.54 38.14 15.63 38.13 36.88 15.56 3 0 5.36 -999 ? O6 UNL A 136 >THR^A 18 40.81 30.40 16.89 41.85 29.32 18.45 41.33 29.86 17.67 2 0 12.67 -999 ? O5 UNL A 136 >GLY.A 19 38.21 28.46 14.94 38.43 29.20 14.73 38.32 28.83 14.84 1 0 12.75 -999 ? O8 UNL A 136 >ASN.A 20 34.40 28.64 12.14 35.51 27.21 11.01 34.96 27.92 11.58 2 0 15.15 -999 ? O9 UNL A 136 >VAL^A 21 34.03 33.18 13.58 34.99 34.20 15.28 34.51 33.69 14.43 3 0 7.87 -999 ? O9 UNL A 136 >TRP^A 22 31.69 34.50 8.27 32.08 30.83 9.60 31.88 32.67 8.94 3 0 12.16 -999 ? O9 UNL A 136 >VAL^A 23 32.08 39.41 12.10 33.79 40.25 13.17 32.94 39.83 12.63 3 0 4.90 -999 ? O10 UNL A 136 >MET?A 25 30.59 45.67 11.50 33.72 45.76 12.61 32.16 45.71 12.05 2 0 5.55 -999 ? O10 UNL A 136 >LEU^A 26 26.74 47.27 13.72 25.59 45.44 13.81 26.16 46.35 13.76 3 0 10.75 -999 ? O10 UNL A 136 >VAL^A 27 29.23 50.94 13.17 28.32 52.45 14.44 28.77 51.69 13.81 3 0 12.18 -999 ? O10 UNL A 136 >THR.A 28 32.71 51.45 11.77 32.51 51.09 9.66 32.61 51.27 10.72 2 0 11.64 -999 ? O10 UNL A 136 >ASP.A 29 33.15 55.13 14.20 33.21 57.10 15.08 33.18 56.11 14.64 2 0 14.82 -999 ? O1 UNL A 136 >ASN.A 31 33.17 60.26 9.64 32.88 59.73 7.58 33.02 59.99 8.61 2 0 15.76 -999 ? O2 EDO B 137 >GLY.A 32 34.98 59.37 14.07 34.31 59.63 13.72 34.64 59.50 13.90 1 0 16.84 -999 ? O1 UNL A 136 >VAL.A 33 31.55 60.96 14.82 29.79 61.45 13.53 30.67 61.21 14.17 3 0 14.75 -999 ? O2 EDO B 137 >PHE.A 34 28.96 57.64 16.53 26.69 58.41 15.08 27.83 58.03 15.81 3 0 13.00 -999 ? O2 EDO B 137 >ASN.A 35 34.89 58.47 20.20 36.79 58.14 21.07 35.84 58.31 20.63 2 0 14.96 -999 ? O1 UNL A 136 >THR.A 36 32.93 54.04 19.24 31.27 54.12 20.66 32.10 54.08 19.95 2 0 12.56 -999 ? O1 UNL A 136 >GLN^A 37 34.76 51.35 15.57 36.48 50.51 14.67 35.62 50.93 15.12 2 0 8.26 -999 ? O1 UNL A 136 >VAL^A 38 29.99 48.38 17.09 28.08 49.08 17.94 29.03 48.73 17.52 3 0 9.61 -999 ? O10 UNL A 136 >TYR^A 39 32.06 43.83 16.94 33.10 42.85 19.36 32.58 43.34 18.15 3 0 -3.52 -999 ? O9 UNL A 136s >ASP^A 40 26.70 41.69 14.84 25.19 40.42 15.61 25.95 41.05 15.23 2 0 10.02 -999 ? O9 UNL A 136 >VAL^A 41 29.88 38.41 15.99 31.50 39.19 17.22 30.69 38.80 16.61 3 0 -4.96 -999 ? O9 UNL A 136s >VAL^A 42 29.08 34.72 15.78 27.64 34.49 14.10 28.36 34.60 14.94 3 0 9.56 -999 ? O9 UNL A 136 >PHE^A 43 32.81 33.53 18.98 34.18 35.87 19.56 33.50 34.70 19.27 3 0 5.62 -999 ? O8 UNL A 136 >GLU.A 44 30.67 28.50 13.70 28.58 28.58 13.69 29.63 28.54 13.69 2 0 14.31 -999 ? O8 UNL A 136 >PRO.A 45 29.33 24.93 18.28 31.07 26.35 18.42 30.20 25.64 18.35 3 0 15.28 -999 ? O8 UNL A 136 >GLY.A 46 34.91 25.96 20.24 34.60 26.65 19.94 34.76 26.31 20.09 1 0 14.17 -999 ? O8 UNL A 136 >ALA.A 47 35.83 29.23 18.51 35.19 29.72 17.22 35.51 29.48 17.86 2 0 10.54 -999 ? O8 UNL A 136 >ARG^A 48 39.02 29.55 21.75 40.60 26.91 21.72 39.81 28.23 21.73 2 0 11.85 -999 ? O2 EDO A 138 >THR^A 49 39.35 35.25 20.27 38.40 36.83 21.48 38.88 36.04 20.88 2 0 4.29 -999 ? O5 UNL A 136 >HIS.A 50 44.44 34.91 18.95 45.01 33.80 17.27 44.72 34.36 18.11 3 0 10.34 -999 ? O5 UNL A 136 >TRP.A 51 45.60 34.16 25.66 43.53 34.46 28.99 44.56 34.31 27.33 3 0 9.08 -999 ? O2 EDO A 138 >HIS^A 52 41.70 40.79 22.38 39.63 40.43 22.37 40.67 40.61 22.37 3 0 -3.38 -999 ? O4 UNL A 136s >SER^A 53 43.02 44.11 25.29 45.16 45.18 25.85 44.09 44.64 25.57 2 0 8.80 -999 ? O4 UNL A 136 >HIS.A 54 39.50 46.60 22.83 38.89 45.56 21.12 39.20 46.08 21.97 3 0 -3.75 -999 ? O4 UNL A 136s >PRO.A 55 44.24 50.69 23.50 42.78 50.08 25.07 43.51 50.38 24.29 3 0 9.94 -999 ? O4 UNL A 136 >GLY.A 56 39.43 52.16 25.55 39.50 51.39 25.70 39.47 51.77 25.63 1 0 10.70 -999 ? O4 UNL A 136 >GLY.A 57 37.55 49.18 26.91 37.59 49.31 26.08 37.57 49.25 26.50 1 0 8.97 -999 ? O4 UNL A 136 >GLN^A 58 34.71 44.95 23.83 35.89 43.41 22.83 35.30 44.18 23.33 2 0 -3.26 -999 ? O4 UNL A 136s >ILE^A 59 30.12 47.25 26.26 29.31 48.18 26.84 29.71 47.71 26.55 3 0 8.58 -999 ? O2 EDO B 140 >LEU^A 60 30.35 41.40 25.36 32.36 40.92 24.74 31.36 41.16 25.05 3 0 7.08 -999 ? O8 UNL A 136 >ILE^A 61 25.08 43.28 24.27 24.24 44.42 24.39 24.66 43.85 24.33 3 0 9.56 -999 ? C1 EDO B 139 >VAL^A 62 25.05 38.47 24.35 25.99 36.79 25.37 25.52 37.63 24.86 3 0 11.43 -999 ? O8 UNL A 136 >THR^A 63 22.10 37.88 22.05 22.65 39.06 20.32 22.38 38.47 21.19 2 0 8.68 -999 ? C2 EDO B 139 >ARG^A 64 20.70 32.53 18.45 22.22 31.55 15.96 21.46 32.04 17.20 2 0 14.10 -999 ? O2 EDO B 139 >GLY^A 65 23.72 30.85 22.71 23.60 31.40 23.28 23.66 31.13 23.00 1 0 14.09 -999 ? C2 EDO B 139 >LYS^A 66 26.39 30.09 25.29 27.44 25.18 29.21 26.92 27.63 27.25 2 0 12.56 -999 ? O1 EDO A 138 >GLY^A 67 29.92 31.30 25.70 29.57 31.31 26.41 29.75 31.31 26.06 1 0 11.81 -999 ? C2 EDO A 137 >PHE^A 68 33.17 29.84 28.56 31.97 27.47 29.40 32.57 28.66 28.98 3 0 7.97 -999 ? O1 EDO A 138 >TYR^A 69 34.56 37.82 29.77 36.02 40.08 30.56 35.29 38.95 30.17 3 0 -4.65 -999 ? C2 EDO A 137s >GLN^A 70 39.71 33.58 31.72 40.36 31.55 31.78 40.04 32.57 31.75 2 0 3.45 -999 ? O2 EDO A 138s >GLU^A 71 38.87 39.69 32.77 38.15 41.03 34.18 38.51 40.36 33.48 2 0 -4.11 -999 ? C1 EDO A 137s >ARG.A 72 47.27 37.47 30.72 47.82 35.95 28.06 47.54 36.71 29.39 2 0 11.36 -999 ? O2 EDO A 138 >GLY.A 73 44.62 34.94 35.72 43.88 35.07 35.44 44.25 35.01 35.58 1 0 7.32 -999 ? O2 EDO A 137 >LYS.A 74 40.91 34.88 36.70 41.84 39.92 38.13 41.38 37.40 37.41 2 0 -6.88 -999 ? O2 EDO A 137s >PRO.A 75 38.09 32.42 38.94 38.63 32.71 36.80 38.36 32.56 37.87 3 0 4.43 -999 ? O1 EDO A 138s >ALA.A 76 36.12 32.19 33.36 36.18 31.14 32.31 36.15 31.67 32.84 2 0 -3.62 -999 ? O1 EDO A 138s >ARG^A 77 30.94 37.25 33.28 29.04 39.67 32.94 29.99 38.46 33.11 2 0 6.09 -999 ? O1 EDO A 137 >ILE^A 78 29.00 30.51 32.11 28.70 29.20 32.34 28.85 29.86 32.22 3 0 9.41 -999 ? O1 EDO A 138 >LEU^A 79 28.52 34.57 28.00 30.08 36.05 28.23 29.30 35.31 28.11 3 0 9.06 -999 ? O1 EDO A 137 >GLY.A 82 20.98 38.88 27.89 21.73 38.60 27.85 21.35 38.74 27.87 1 0 7.95 -999 ? O1 EDO B 139 >ASP.A 83 25.33 37.89 29.81 24.57 36.37 31.13 24.95 37.13 30.47 2 0 10.81 -999 ? O1 EDO A 137 >VAL^A 84 26.30 42.24 29.51 25.38 44.19 29.39 25.84 43.22 29.45 3 0 7.74 -999 ? C2 EDO B 140 >VAL^A 85 30.08 42.18 29.98 31.23 40.39 29.58 30.65 41.29 29.78 3 0 7.27 -999 ? O1 EDO A 137 >GLU^A 86 30.16 46.81 31.94 29.67 48.11 33.53 29.92 47.46 32.73 2 0 -3.19 -999 ? O2 EDO B 140s >ILE^A 87 35.95 44.18 28.58 36.28 43.03 27.80 36.12 43.61 28.19 3 0 7.72 -999 ? O4 UNL A 136 >PRO.A 88 37.33 46.56 33.47 37.37 47.02 31.29 37.35 46.79 32.38 3 0 9.57 -999 ? O1 EDO A 137 >PRO.A 89 39.24 51.48 30.17 39.86 49.36 29.94 39.55 50.42 30.05 3 0 12.12 -999 ? O4 UNL A 136 >ASN.A 90 44.69 48.31 29.68 44.81 50.21 28.80 44.75 49.26 29.24 2 0 12.74 -999 ? O4 UNL A 136 >VAL.A 91 42.28 44.32 30.74 40.86 43.89 32.37 41.57 44.11 31.55 3 0 9.22 -999 ? O2 EDO A 137 >VAL.A 92 43.69 41.26 28.94 45.73 40.76 28.39 44.71 41.01 28.67 3 0 10.17 -999 ? O4 UNL A 136 >HIS^A 93 39.20 40.39 27.31 38.83 41.67 25.70 39.01 41.03 26.51 3 0 5.87 -999 ? O4 UNL A 136 >TRP^A 94 40.72 33.77 27.30 37.76 31.25 26.64 39.24 32.51 26.97 3 0 7.77 -999 ? O2 EDO A 138 >HIS^A 95 34.99 37.78 23.82 35.11 39.23 22.31 35.05 38.50 23.07 3 0 -3.90 -999 ? O5 UNL A 136s >GLY^A 96 34.17 32.91 22.68 33.78 32.89 23.39 33.98 32.90 23.03 1 0 8.06 -999 ? O8 UNL A 136 >ALA^A 97 31.75 30.08 22.30 31.39 29.48 20.97 31.57 29.78 21.63 2 0 11.39 -999 ? O8 UNL A 136 >ALA.A 98 31.14 27.08 24.45 29.77 26.70 25.04 30.45 26.89 24.74 2 0 12.90 -999 ? C1 EDO A 138 >PRO.A 99 33.24 23.37 25.48 32.37 24.31 23.62 32.81 23.84 24.55 3 0 12.23 -999 ? C1 EDO A 138 >ASP.A 100 28.71 21.40 23.01 28.13 21.98 24.96 28.42 21.69 23.98 2 0 15.53 -999 ? C1 EDO A 138 >GLU.A 101 24.97 26.75 22.34 23.56 26.78 23.96 24.27 26.76 23.15 2 0 17.39 -999 ? C2 EDO B 139 >GLU.A 102 25.47 29.76 18.25 24.27 29.68 16.55 24.87 29.72 17.40 2 0 15.25 -999 ? O8 UNL A 136 >LEU^A 103 28.98 32.70 21.84 29.10 34.28 23.33 29.04 33.49 22.59 3 0 9.60 -999 ? O8 UNL A 136 >VAL^A 104 26.39 35.46 19.26 24.98 35.33 17.59 25.69 35.40 18.42 3 0 10.55 -999 ? O8 UNL A 136 >HIS^A 105 29.35 38.98 21.55 31.34 39.47 21.10 30.35 39.23 21.32 3 0 5.31 -999 ? O8 UNL A 136 >ILE^A 106 25.94 43.61 20.13 24.91 44.40 19.78 25.42 44.01 19.96 3 0 10.47 -999 ? O9 UNL A 136 >GLY^A 107 30.45 44.16 20.75 29.91 44.62 20.29 30.18 44.39 20.52 1 0 6.39 -999 ? O8 UNL A 136 >ILE^A 108 30.05 48.58 22.38 28.88 49.33 22.64 29.47 48.96 22.51 3 0 10.48 -999 ? O1 UNL A 136 >SER^A 109 34.62 49.15 21.34 35.76 47.65 19.83 35.19 48.40 20.58 2 0 4.74 -999 ? O1 UNL A 136 >THR.A 110 34.51 52.30 23.49 33.72 51.51 25.32 34.12 51.90 24.40 2 0 10.99 -999 ? O4 UNL A 136 >GLN~A 111 36.39 55.87 25.81 36.93 55.58 27.86 36.66 55.72 26.83 2 0 12.82 -999 ? O2 EDO B 140 >VAL~A 112 38.43 54.15 20.13 37.60 53.27 18.28 38.01 53.71 19.21 3 0 10.36 -999 ? O1 UNL A 136 >HIS~A 113 41.27 59.69 20.01 42.78 61.14 19.91 42.03 60.41 19.96 3 0 15.85 -999 ? O1 UNL D 136 >LEU~A 114 42.15 55.22 24.23 41.71 56.63 25.85 41.93 55.92 25.04 3 0 14.42 -999 ? O4 UNL A 136 >GLY~A 115 44.04 53.13 20.39 43.27 52.93 20.56 43.65 53.03 20.48 1 0 11.86 -999 ? O1 UNL A 136 >PRO.A 116 45.54 50.25 17.51 43.72 50.49 18.81 44.63 50.37 18.16 3 0 10.01 -999 ? O1 UNL A 136 >ALA.A 117 43.16 46.47 20.17 42.26 45.37 19.70 42.71 45.92 19.94 2 0 4.92 -999 ? O4 UNL A 136 >GLU^A 118 48.37 44.76 22.69 49.62 45.97 23.87 49.00 45.36 23.28 2 0 12.12 -999 ? O4 UNL A 136 >TRP^A 119 44.50 42.58 17.61 41.48 40.35 18.67 42.99 41.46 18.14 3 0 5.49 -999 ? O4 UNL A 136 >LEU.A 120 48.38 38.87 23.65 48.77 40.79 24.69 48.58 39.83 24.17 3 0 11.07 -999 ? O4 UNL A 136 >GLY.A 121 48.69 34.90 22.03 48.01 35.26 22.19 48.35 35.08 22.11 1 0 12.92 -999 ? O4 UNL A 136 >SER.A 122 46.13 32.24 21.21 46.47 31.41 19.01 46.30 31.82 20.11 2 0 13.41 -999 ? O5 UNL A 136 >VAL.A 123 44.07 30.72 23.95 42.27 31.38 25.02 43.17 31.05 24.49 3 0 9.52 -999 ? O2 EDO A 138 >THR~A 124 45.62 27.28 24.10 47.25 27.39 25.49 46.43 27.34 24.80 2 0 10.17 -999 ? O2 EDO A 138 >GLU~A 125 43.61 23.02 21.68 41.65 23.74 21.11 42.63 23.38 21.40 2 0 13.27 -999 ? O2 EDO A 138 >GLU~A 127 45.51 28.69 28.76 46.48 30.40 27.92 46.00 29.54 28.34 2 0 7.96 -999 ? O2 EDO A 138 >TYR~A 128 38.61 26.50 24.80 35.96 26.52 23.96 37.28 26.51 24.38 3 0 10.03 -999 ? O2 EDO A 138 >ARG~A 129 40.98 19.41 28.26 43.20 20.23 30.26 42.09 19.82 29.26 2 0 9.21 -999 ? O2 EDO A 138 >ALA~A 131 38.13 27.19 31.26 38.41 28.36 30.29 38.27 27.78 30.77 2 0 -3.81 -999 ? C1 EDO A 138s >THR~A 132 35.20 25.33 29.71 35.73 25.72 27.65 35.46 25.53 28.68 2 0 7.70 -999 ? C1 EDO A 138 >GLY.A 134 32.19 20.43 32.30 32.25 21.15 32.01 32.22 20.79 32.15 1 0 10.71 -999 ? C1 EDO A 138 >LYS.A 135 30.68 23.95 32.53 34.77 27.95 34.44 32.72 25.95 33.49 2 0 -3.38 -999 ? O1 EDO A 138s >ASP.B 4 13.16 38.26 22.54 13.78 36.32 22.03 13.47 37.29 22.29 2 0 -5.33 -999 ? C2 EDO B 139s >ILE.B 5 17.74 40.21 23.95 18.79 40.48 23.05 18.27 40.35 23.50 3 0 -3.84 -999 ? C1 EDO B 139s >PHE.B 6 17.96 42.97 27.31 20.46 43.31 26.14 19.21 43.14 26.72 3 0 -4.88 -999 ? O1 EDO B 139s >ARG.B 8 7.68 45.34 29.11 5.03 45.76 27.61 6.36 45.55 28.36 2 0 10.81 -999 ? O1 EDO B 139 >GLY.B 9 12.79 47.85 32.33 11.95 47.81 32.16 12.37 47.83 32.25 1 0 9.65 -999 ? O1 EDO B 139 >SER^B 10 10.96 50.60 34.19 12.47 50.31 36.09 11.71 50.45 35.14 2 0 11.84 -999 ? O6 UNL B 136 >LYS^B 11 8.37 53.06 32.91 3.25 53.82 31.44 5.81 53.44 32.18 2 0 8.03 -999 ? O2 EDO B 138 >GLY.B 12 9.83 56.13 31.22 9.07 56.09 31.56 9.45 56.11 31.39 1 0 7.83 -999 ? O7 UNL B 136 >SER.B 13 8.91 59.58 32.43 9.31 61.78 33.39 9.11 60.68 32.91 2 0 7.95 -999 ? C1 EDO B 138 >SER.B 14 6.00 61.44 30.80 4.80 62.34 32.67 5.40 61.89 31.74 2 0 -4.78 -999 ? C1 EDO B 138s >ASP.B 15 9.31 64.86 32.00 8.27 65.56 33.72 8.79 65.21 32.86 2 0 7.98 -999 ? C1 EDO B 138 >PHE.B 16 12.34 63.13 29.69 13.37 64.71 31.76 12.85 63.92 30.73 3 0 8.40 -999 ? O1 UNL B 136 >PHE^B 17 9.69 58.44 27.10 12.35 57.63 27.37 11.02 58.03 27.24 3 0 -5.01 -999 ? O7 UNL B 136s >THR^B 18 4.66 60.20 24.89 3.86 61.58 23.47 4.26 60.89 24.18 2 0 -4.11 -999 ? O1 EDO B 138s >GLY.B 19 2.86 56.94 25.67 3.48 57.24 26.11 3.17 57.08 25.89 1 0 -4.13 -999 ? O2 EDO B 138s >ASN.B 20 3.30 52.62 27.69 1.51 52.97 28.76 2.41 52.79 28.22 2 0 7.82 -999 ? O2 EDO B 138 >VAL^B 21 7.87 53.28 27.18 9.01 54.71 25.97 8.44 53.99 26.58 3 0 7.15 -999 ? O7 UNL B 136 >TRP^B 22 8.43 48.76 31.49 4.99 49.09 29.71 6.71 48.92 30.60 3 0 12.00 -999 ? O1 EDO B 139 >VAL^B 23 13.69 51.56 29.73 14.47 53.56 29.39 14.08 52.56 29.56 3 0 5.25 -999 ? O6 UNL B 136 >LYS^B 24 16.30 49.12 31.04 17.72 44.40 33.11 17.01 46.76 32.08 2 0 8.41 -999 ? O1 EDO B 140 >MET?B 25 19.82 50.39 31.70 19.60 53.66 31.47 19.71 52.03 31.58 2 0 6.49 -999 ? O6 UNL B 136 >LEU^B 26 22.50 47.48 29.02 20.91 46.28 28.17 21.71 46.88 28.59 3 0 -7.04 -999 ? O1 EDO B 140s >VAL^B 27 25.53 50.00 31.09 27.44 49.56 30.12 26.49 49.78 30.60 3 0 3.95 -999 ? O2 EDO B 140 >THR.B 28 25.06 52.97 33.44 24.79 53.26 35.59 24.92 53.11 34.52 2 0 -3.95 -999 ? O1 EDO B 140s >ASP.B 29 29.06 54.47 32.19 31.16 54.83 31.82 30.11 54.65 32.01 2 0 -6.57 -999 ? O2 EDO B 140s >ASN.B 31 33.12 54.30 37.83 32.69 53.50 39.76 32.91 53.90 38.79 2 0 8.23 -999 ? O2 EDO B 140 >GLY.B 32 32.74 57.10 34.00 33.02 56.39 34.17 32.88 56.74 34.08 1 0 8.80 -999 ? O2 EDO B 140 >VAL.B 33 35.12 54.33 32.82 35.85 52.47 33.75 35.48 53.40 33.29 3 0 8.81 -999 ? O2 EDO B 140 >PHE.B 34 32.98 51.43 29.74 33.79 48.99 30.84 33.38 50.21 30.29 3 0 7.30 -999 ? O2 EDO B 140 >ASN.B 35 33.36 58.18 28.04 32.82 60.20 27.63 33.09 59.19 27.83 2 0 13.32 -999 ? O2 EDO B 140 >THR.B 36 29.39 55.40 27.12 30.14 54.31 25.34 29.77 54.86 26.23 2 0 10.39 -999 ? O2 EDO B 140 >GLN^B 37 25.69 56.08 30.21 24.55 57.60 31.15 25.12 56.84 30.68 2 0 8.21 -999 ? O1 UNL B 136 >VAL^B 38 23.84 51.53 27.01 24.94 49.93 26.03 24.39 50.73 26.52 3 0 8.21 -999 ? O1 EDO B 140 >TYR^B 39 19.15 53.24 26.39 18.61 54.78 24.09 18.88 54.01 25.24 3 0 -3.80 -999 ? O6 UNL B 136s >ASP^B 40 17.36 47.32 26.37 16.37 46.12 24.93 16.86 46.72 25.65 2 0 -3.76 -999 ? O1 EDO B 139s >VAL^B 41 13.98 50.35 25.28 13.62 52.22 24.19 13.80 51.29 24.73 3 0 4.93 -999 ? O7 UNL B 136 >VAL^B 42 10.51 49.02 24.43 9.66 47.05 24.99 10.08 48.04 24.71 3 0 7.20 -999 ? O1 EDO B 139 >PHE^B 43 9.48 53.27 21.87 11.70 54.92 22.12 10.59 54.09 21.99 3 0 5.86 -999 ? O8 UNL B 136 >GLU.B 44 3.82 49.58 25.25 2.34 49.46 26.76 3.08 49.52 26.01 2 0 11.19 -999 ? O2 EDO B 138 >PRO.B 45 1.62 48.91 19.82 2.67 50.79 20.37 2.14 49.85 20.10 3 0 12.99 -999 ? O2 EDO B 138 >GLY.B 46 2.19 54.88 19.33 2.81 54.57 19.71 2.50 54.73 19.52 1 0 9.86 -999 ? O2 EDO B 138 >ALA.B 47 4.74 55.66 22.06 5.06 54.72 23.22 4.90 55.19 22.64 2 0 7.79 -999 ? O2 EDO B 138 >ARG^B 48 5.35 59.92 19.12 2.39 60.76 19.43 3.87 60.34 19.28 2 0 7.92 -999 ? O2 EDO B 138 >THR^B 49 10.38 60.13 22.72 12.32 59.68 21.83 11.35 59.91 22.27 2 0 4.85 -999 ? O8 UNL B 136 >HIS.B 50 8.82 64.68 24.91 7.20 64.68 26.24 8.01 64.68 25.57 3 0 -4.39 -999 ? O1 EDO B 138s >TRP.B 51 9.53 67.43 18.72 10.86 66.31 15.19 10.20 66.87 16.96 3 0 9.92 -999 ? O1 EDO B 137 >HIS^B 52 15.82 63.55 22.70 15.83 61.56 22.06 15.83 62.55 22.38 3 0 -3.80 -999 ? O3 UNL B 136s >SER^B 53 19.36 65.95 21.12 20.01 68.33 21.23 19.68 67.14 21.17 2 0 9.32 -999 ? O3 UNL B 136 >HIS.B 54 21.76 62.35 23.35 20.41 61.24 24.50 21.09 61.80 23.93 3 0 -3.92 -999 ? O3 UNL B 136s >PRO.B 55 25.39 67.37 24.58 25.26 66.16 22.71 25.33 66.76 23.64 3 0 10.34 -999 ? O3 UNL B 136 >GLY.B 56 27.47 62.95 21.83 26.70 63.15 21.59 27.09 63.05 21.71 1 0 10.46 -999 ? O3 UNL B 136 >GLY.B 57 26.56 60.76 18.85 26.59 60.53 19.71 26.57 60.64 19.28 1 0 10.25 -999 ? O3 UNL B 136 >GLN^B 58 22.30 59.64 20.78 23.18 59.40 22.68 22.74 59.52 21.73 2 0 5.59 -999 ? O3 UNL B 136 >ILE^B 59 24.86 53.69 18.01 26.03 53.17 17.48 25.45 53.43 17.75 3 0 11.74 -999 ? O3 UNL B 136 >LEU^B 60 19.00 53.20 17.53 18.12 54.96 18.38 18.56 54.08 17.96 3 0 7.71 -999 ? O8 UNL B 136 >ILE^B 61 21.29 47.90 17.68 22.49 47.24 17.68 21.89 47.57 17.68 3 0 9.83 -999 ? C1 EDO B 139 >VAL^B 62 16.67 47.55 16.47 15.09 48.55 15.33 15.88 48.05 15.90 3 0 8.05 -999 ? O2 EDO B 139 >THR^B 63 16.02 44.08 17.84 16.77 44.37 19.85 16.40 44.22 18.84 2 0 -3.62 -999 ? O2 EDO B 139s >ARG^B 64 9.74 41.43 19.09 8.57 41.74 21.95 9.15 41.58 20.52 2 0 5.78 -999 ? O2 EDO B 139 >GLY^B 65 9.18 45.34 15.76 9.83 45.42 15.31 9.50 45.38 15.53 1 0 8.01 -999 ? O2 EDO B 139 >LYS^B 66 8.55 48.49 13.74 4.47 50.16 9.18 6.51 49.32 11.46 2 0 15.31 -999 ? C1 EDO B 137 >GLY^B 67 9.29 52.12 14.43 9.48 51.99 13.64 9.39 52.06 14.04 1 0 11.77 -999 ? C1 EDO B 137 >PHE^B 68 8.12 55.81 12.11 6.24 54.66 10.44 7.18 55.23 11.27 3 0 10.13 -999 ? C1 EDO B 137 >TYR^B 69 15.86 58.22 13.47 17.94 60.06 13.61 16.90 59.14 13.54 3 0 -4.67 -999 ? C1 EDO B 137s >GLN^B 70 11.42 63.14 11.43 9.39 63.73 11.08 10.40 63.44 11.26 2 0 -5.93 -999 ? O1 EDO B 137s >GLU^B 71 17.73 63.18 12.03 19.52 63.04 10.92 18.63 63.11 11.48 2 0 -4.15 -999 ? C2 EDO B 137s >ARG.B 72 12.46 70.67 14.60 11.44 70.30 17.49 11.95 70.48 16.05 2 0 11.84 -999 ? O1 EDO B 137 >GLY.B 73 13.06 69.08 9.09 13.16 68.32 9.25 13.11 68.70 9.17 1 0 7.14 -999 ? O1 EDO B 137 >LYS.B 74 13.76 65.69 7.45 18.28 68.08 8.11 16.02 66.89 7.78 2 0 -6.93 -999 ? O1 EDO B 137s >PRO.B 75 12.21 63.44 4.09 12.02 63.38 6.33 12.11 63.41 5.21 3 0 -5.33 -999 ? O1 EDO B 137s >ALA.B 76 11.04 60.08 8.86 9.75 59.75 9.60 10.40 59.91 9.23 2 0 5.71 -999 ? O1 EDO B 137 >ARG^B 77 16.57 55.52 9.00 19.04 53.81 9.59 17.80 54.66 9.29 2 0 6.08 -999 ? O2 EDO B 137 >ILE^B 78 10.30 52.66 7.89 9.09 52.24 7.32 9.69 52.45 7.60 3 0 10.30 -999 ? O2 EDO B 137 >LEU^B 79 13.20 51.54 12.77 14.50 53.23 13.19 13.85 52.38 12.98 3 0 9.01 -999 ? O2 EDO B 137 >LYS.B 81 14.63 44.45 13.14 15.18 38.46 14.86 14.91 41.46 14.00 2 0 7.15 -999 ? O2 EDO B 139 >GLY.B 82 18.31 44.65 12.23 17.93 45.33 12.42 18.12 44.99 12.32 1 0 10.00 -999 ? O2 EDO B 139 >ASP.B 83 17.15 49.29 11.20 16.06 48.74 9.45 16.61 49.02 10.32 2 0 10.84 -999 ? O2 EDO B 137 >VAL^B 84 21.22 50.48 12.83 23.25 49.71 13.12 22.24 50.10 12.98 3 0 11.57 -999 ? O2 EDO B 137 >VAL^B 85 20.66 54.21 13.28 18.64 55.00 13.51 19.65 54.61 13.40 3 0 7.33 -999 ? O2 EDO B 137 >GLU^B 86 25.54 55.24 12.63 27.20 55.27 11.34 26.37 55.26 11.98 2 0 11.25 -999 ? O2 EDO B 137 >ILE^B 87 21.34 59.69 16.48 20.02 59.77 17.07 20.68 59.73 16.77 3 0 7.80 -999 ? O3 UNL B 136 >PRO.B 88 24.10 62.50 12.55 24.24 62.04 14.72 24.17 62.27 13.63 3 0 9.00 -999 ? C2 EDO B 137 >PRO.B 89 28.12 64.01 17.15 25.89 64.25 17.15 27.01 64.13 17.15 3 0 12.32 -999 ? O3 UNL B 136 >ASN.B 90 24.40 68.76 18.17 26.04 68.79 19.49 25.22 68.77 18.83 2 0 11.39 -999 ? C2 EDO C 137 >VAL.B 91 20.94 66.52 15.83 20.97 65.41 13.92 20.96 65.97 14.87 3 0 8.87 -999 ? O1 EDO B 137 >VAL.B 92 17.39 67.18 17.05 16.43 68.98 17.82 16.91 68.08 17.44 3 0 10.01 -999 ? O1 EDO B 137 >HIS^B 93 17.01 62.40 17.43 17.98 61.74 19.16 17.50 62.07 18.30 3 0 6.18 -999 ? O3 UNL B 136 >TRP^B 94 10.42 63.02 15.82 8.29 59.77 15.22 9.35 61.40 15.52 3 0 8.17 -999 ? O1 EDO B 137 >HIS^B 95 14.32 57.08 18.93 15.45 57.00 20.70 14.89 57.04 19.82 3 0 -4.58 -999 ? O8 UNL B 136s >GLY^B 96 9.43 55.58 18.75 9.67 55.36 17.99 9.55 55.47 18.37 1 0 8.17 -999 ? O8 UNL B 136 >ALA^B 97 7.01 52.82 17.76 6.12 52.11 18.78 6.57 52.47 18.27 2 0 11.67 -999 ? O8 UNL B 136 >ALA.B 98 4.77 52.54 14.76 4.78 51.43 13.74 4.77 51.98 14.25 2 0 14.84 -999 ? C1 EDO B 137 >PRO.B 99 1.11 54.45 13.36 1.73 53.18 15.14 1.42 53.82 14.25 3 0 14.78 -999 ? O2 EDO B 138 >ASP.B 100 0.14 49.10 13.66 2.01 49.23 12.59 1.07 49.16 13.13 2 0 16.51 -999 ? O2 EDO B 139 >GLU.B 101 4.80 46.01 15.40 5.54 45.26 13.55 5.17 45.63 14.48 2 0 11.90 -999 ? O2 EDO B 139 >GLU.B 102 6.64 45.68 20.08 7.08 44.44 21.73 6.86 45.06 20.91 2 0 7.60 -999 ? O2 EDO B 139 >LEU^B 103 9.88 50.28 18.20 11.70 50.89 17.09 10.79 50.59 17.65 3 0 9.82 -999 ? O2 EDO B 139 >VAL^B 104 12.40 47.38 20.72 12.03 45.62 21.98 12.21 46.50 21.35 3 0 -4.93 -999 ? O2 EDO B 139s >HIS^B 105 15.89 51.12 19.98 15.88 53.06 20.80 15.89 52.09 20.39 3 0 6.18 -999 ? O8 UNL B 136 >ILE^B 106 20.49 47.91 21.85 21.35 46.90 22.22 20.92 47.41 22.03 3 0 7.43 -999 ? C1 EDO B 139 >GLY^B 107 20.65 52.41 22.46 21.07 51.82 22.90 20.86 52.11 22.68 1 0 7.15 -999 ? O7 UNL B 136 >ILE^B 108 25.28 52.80 22.00 26.26 51.79 21.67 25.77 52.30 21.83 3 0 11.13 -999 ? O5 UNL B 136 >SER^B 109 25.03 57.03 24.05 23.00 57.52 25.25 24.02 57.28 24.65 2 0 5.14 -999 ? O1 UNL B 136 >THR.B 110 28.60 57.92 23.08 28.77 57.65 20.92 28.68 57.79 22.00 2 0 11.62 -999 ? O3 UNL B 136 >GLN~B 111 31.92 60.94 22.11 33.89 61.76 21.87 32.90 61.35 21.99 2 0 16.27 -999 ? O1 UNL B 136 >VAL~B 112 28.65 60.93 27.49 27.60 59.49 28.72 28.13 60.21 28.10 3 0 10.00 -999 ? O1 UNL B 136 >HIS~B 113 32.87 64.44 30.52 33.47 65.80 32.01 33.17 65.12 31.26 3 0 16.38 -999 ? O2 EDO B 140 >LEU~B 114 29.95 65.85 24.84 31.70 66.00 23.56 30.82 65.93 24.20 3 0 13.82 -999 ? C2 EDO C 137 >GLY~B 115 26.83 66.43 28.34 26.75 65.79 27.84 26.79 66.11 28.09 1 0 11.16 -999 ? O1 UNL B 136 >PRO.B 116 23.04 66.90 30.45 23.91 65.57 28.87 23.47 66.24 29.66 3 0 9.15 -999 ? O1 UNL B 136 >ALA.B 117 20.35 65.10 26.50 19.30 64.01 26.43 19.83 64.55 26.47 2 0 4.59 -999 ? O1 UNL B 136 >GLU^B 118 18.36 70.71 24.65 19.41 72.35 23.82 18.89 71.53 24.24 2 0 10.04 -999 ? O1 EDO C 137 >TRP^B 119 15.84 65.58 28.12 14.42 62.57 26.03 15.13 64.07 27.07 3 0 5.65 -999 ? O1 UNL B 136 >LEU.B 120 13.83 69.91 22.19 15.82 70.76 22.07 14.82 70.34 22.13 3 0 11.17 -999 ? O3 UNL B 136 >GLY.B 121 9.09 69.42 23.36 9.53 68.74 23.20 9.31 69.08 23.28 1 0 8.66 -999 ? O1 EDO B 138 >SER.B 122 6.67 66.63 22.49 5.31 66.56 24.47 5.99 66.60 23.48 2 0 4.29 -999 ? O1 EDO B 138 >VAL.B 123 6.20 65.21 19.04 7.28 63.70 17.86 6.74 64.45 18.45 3 0 9.14 -999 ? O1 EDO B 138 >THR~B 124 2.68 66.38 18.39 2.81 68.31 17.44 2.75 67.35 17.92 2 0 10.94 -999 ? O1 EDO B 138 >GLU~B 125 -1.74 63.75 19.17 -1.11 61.74 19.48 -1.42 62.75 19.33 2 0 8.57 -999 ? O2 EDO B 138 >GLU~B 127 5.12 67.54 14.34 6.34 68.47 15.81 5.73 68.01 15.08 2 0 12.31 -999 ? O1 EDO B 137 >TYR~B 128 3.16 59.82 15.93 3.40 57.06 16.12 3.28 58.44 16.02 3 0 11.59 -999 ? O2 EDO B 138 >ARG~B 129 -2.87 62.06 10.66 -5.69 60.88 11.25 -4.28 61.47 10.96 2 0 -17.89 -999 ? O2 EDO B 138s >ALA~B 131 5.55 61.00 9.78 6.44 61.08 11.02 5.99 61.04 10.40 2 0 8.66 -999 ? O1 EDO B 137 >THR~B 132 3.79 57.64 10.17 3.55 57.69 12.33 3.67 57.67 11.25 2 0 12.53 -999 ? O1 EDO B 137 >GLY.B 134 0.25 54.86 5.74 0.90 55.02 6.15 0.58 54.94 5.94 1 0 16.72 -999 ? C1 EDO B 137 >LYS.B 135 3.93 53.82 6.01 3.44 58.85 5.35 3.69 56.33 5.68 2 0 12.68 -999 ? O1 EDO B 137 >ASP.C 4 43.10 93.41 8.07 41.76 94.61 9.23 42.43 94.01 8.65 2 0 15.99 -999 ? O7 UNL C 136 >ILE.C 5 45.85 88.62 8.29 46.16 87.64 9.15 46.00 88.13 8.72 3 0 15.71 -999 ? O1 EDO C 138 >PHE.C 6 43.53 87.29 4.89 44.62 84.99 6.00 44.08 86.14 5.45 3 0 11.62 -999 ? O1 EDO C 138 >ARG.C 8 36.88 94.53 4.12 34.79 96.79 4.29 35.83 95.66 4.21 2 0 14.40 -999 ? O7 UNL C 136 >GLY.C 9 36.66 89.32 -0.15 36.29 90.06 0.00 36.47 89.69 -0.08 1 0 10.69 -999 ? O7 UNL C 136 >SER^C 10 33.36 89.49 -2.02 34.36 88.26 -3.88 33.86 88.88 -2.95 2 0 11.81 -999 ? O8 UNL C 136 >LYS^C 11 29.98 90.50 -0.71 26.65 94.38 1.01 28.31 92.44 0.15 2 0 13.32 -999 ? O7 UNL C 136 >GLY.C 12 28.03 87.73 0.98 27.68 88.40 0.64 27.85 88.07 0.81 1 0 7.82 -999 ? O7 UNL C 136 >SER.C 13 24.60 86.75 -0.25 22.88 85.32 -1.17 23.74 86.03 -0.71 2 0 11.16 -999 ? O8 UNL C 136 >SER.C 14 21.54 88.39 1.33 19.98 88.91 -0.46 20.76 88.65 0.43 2 0 14.32 -999 ? O7 UNL C 136 >ASP.C 15 20.14 83.80 0.29 18.98 84.30 -1.38 19.56 84.05 -0.54 2 0 14.18 -999 ? O8 UNL C 136 >PHE.C 16 23.29 82.10 2.46 22.43 80.38 0.44 22.86 81.24 1.45 3 0 8.67 -999 ? O3 UNL C 136 >PHE^C 17 26.02 86.66 5.10 28.06 84.78 4.78 27.04 85.72 4.94 3 0 5.05 -999 ? O7 UNL C 136 >THR^C 18 21.95 90.17 7.30 20.30 90.16 8.68 21.12 90.16 7.99 2 0 12.47 -999 ? O6 UNL C 136 >GLY.C 19 23.87 93.34 6.54 23.93 92.67 6.10 23.90 93.00 6.32 1 0 12.42 -999 ? O6 UNL C 136 >ASN.C 20 27.83 95.18 4.59 26.69 96.54 3.44 27.26 95.86 4.01 2 0 14.49 -999 ? O7 UNL C 136 >VAL^C 21 29.55 90.85 5.01 28.90 89.14 6.25 29.23 89.99 5.63 3 0 7.22 -999 ? O7 UNL C 136 >TRP^C 22 32.80 93.48 3.89 32.32 94.75 0.22 32.56 94.11 2.06 3 0 12.00 -999 ? O7 UNL C 136 >VAL^C 23 33.94 86.64 2.49 32.56 84.99 2.81 33.25 85.82 2.65 3 0 5.20 -999 ? O7 UNL C 136 >LYS^C 24 37.36 85.66 1.17 41.85 86.70 -1.36 39.60 86.18 -0.09 2 0 8.91 -999 ? O1 EDO C 138 >MET?C 25 38.02 81.97 0.50 35.12 80.47 0.70 36.57 81.22 0.60 2 0 6.45 -999 ? O8 UNL C 136 >LEU^C 26 41.88 81.13 3.17 42.14 83.10 4.07 42.01 82.12 3.62 3 0 -7.34 -999 ? O1 EDO C 138s >VAL^C 27 41.23 77.21 1.07 42.57 75.81 2.10 41.90 76.51 1.59 3 0 -3.82 -999 ? C2 EDO C 138s >THR.C 28 38.38 76.15 -1.23 37.97 76.40 -3.38 38.18 76.27 -2.31 2 0 -4.10 -999 ? O1 EDO C 138s >ASP.C 29 39.13 71.90 0.00 39.84 69.91 0.34 39.48 70.90 0.17 2 0 -5.80 -999 ? O2 EDO C 138s >GLU.C 30 37.68 72.75 -7.22 37.39 74.47 -8.44 37.53 73.61 -7.83 2 0 7.81 -999 ? O2 EDO C 138 >ASN.C 31 41.28 68.55 -5.72 41.64 69.22 -7.71 41.46 68.89 -6.71 2 0 7.25 -999 ? O2 EDO C 138 >GLY.C 32 38.67 67.34 -1.81 39.43 67.48 -1.97 39.05 67.41 -1.89 1 0 7.88 -999 ? O2 EDO C 138 >VAL.C 33 42.27 66.69 -0.60 44.22 66.99 -1.55 43.24 66.84 -1.07 3 0 7.56 -999 ? O2 EDO C 138 >PHE.C 34 43.70 70.09 2.44 46.23 70.55 1.34 44.96 70.32 1.89 3 0 6.40 -999 ? O2 EDO C 138 >ASN.C 35 38.03 66.35 4.11 36.01 65.82 4.53 37.02 66.09 4.32 2 0 12.73 -999 ? O2 EDO C 138 >THR^C 36 38.44 71.17 5.07 39.78 71.08 6.81 39.11 71.12 5.94 2 0 10.16 -999 ? C2 EDO C 138 >GLN^C 37 36.05 74.00 1.97 34.16 74.21 1.04 35.10 74.11 1.50 2 0 8.38 -999 ? O3 UNL C 136 >VAL^C 38 39.05 77.92 5.24 40.99 77.73 6.26 40.02 77.82 5.75 3 0 8.25 -999 ? O1 EDO C 138 >TYR^C 39 35.20 81.21 5.79 33.63 80.84 8.09 34.41 81.03 6.94 3 0 -3.69 -999 ? O8 UNL C 136s >ASP^C 40 39.43 85.66 5.79 39.97 87.05 7.27 39.70 86.35 6.53 2 0 9.80 -999 ? O7 UNL C 136 >VAL^C 41 35.13 87.01 6.93 33.34 86.33 8.04 34.23 86.67 7.49 3 0 4.92 -999 ? O7 UNL C 136 >VAL^C 42 34.53 90.67 7.72 35.86 92.33 7.20 35.19 91.50 7.46 3 0 9.45 -999 ? O7 UNL C 136 >PHE^C 43 30.37 89.48 10.34 30.07 86.74 10.03 30.22 88.11 10.19 3 0 5.87 -999 ? O6 UNL C 136 >GLU.C 44 30.86 96.14 6.88 30.23 97.54 5.39 30.55 96.84 6.14 2 0 14.54 -999 ? O7 UNL C 136 >PRO.C 45 30.27 98.44 12.34 29.12 96.60 11.81 29.69 97.52 12.07 3 0 15.38 -999 ? O6 UNL C 136 >GLY.C 46 25.31 94.97 12.89 25.89 94.60 12.49 25.60 94.78 12.69 1 0 14.15 -999 ? O6 UNL C 136 >ALA.C 47 25.88 92.36 10.17 26.78 92.56 8.97 26.33 92.46 9.57 2 0 10.47 -999 ? O6 UNL C 136 >ARG^C 48 22.76 90.05 12.28 20.41 91.90 12.82 21.58 90.98 12.55 2 0 14.40 -999 ? O6 UNL C 136 >THR^C 49 24.85 85.23 9.49 26.19 83.79 10.39 25.52 84.51 9.94 2 0 4.82 -999 ? O5 UNL C 136 >HIS.C 50 20.16 84.32 7.32 19.36 85.73 5.99 19.76 85.02 6.66 3 0 10.52 -999 ? O5 UNL C 136 >TRP.C 51 18.18 82.44 13.50 19.82 81.72 17.01 19.00 82.08 15.25 3 0 10.08 -999 ? O1 EDO C 137 >HIS^C 52 24.60 78.81 9.47 26.36 79.80 10.07 25.48 79.31 9.77 3 0 -3.65 -999 ? O1 UNL C 136s >SER^C 53 24.28 74.57 11.06 22.63 72.75 10.98 23.45 73.66 11.02 2 0 9.33 -999 ? O1 UNL C 136 >HIS.C 54 28.62 74.34 8.91 28.89 76.06 7.74 28.75 75.20 8.33 3 0 -3.94 -999 ? O3 UNL C 136s >PRO.C 55 26.08 68.76 7.60 27.08 69.38 9.49 26.58 69.07 8.54 3 0 10.15 -999 ? O3 UNL C 136 >GLY.C 56 30.95 69.01 10.37 30.41 69.60 10.60 30.68 69.31 10.49 1 0 10.45 -999 ? O3 UNL C 136 >GLY.C 57 32.38 70.97 13.28 32.59 71.02 12.45 32.48 71.00 12.87 1 0 10.19 -999 ? O1 UNL C 136 >GLN^C 58 31.27 75.21 11.41 31.86 74.43 9.55 31.56 74.82 10.48 2 0 5.73 -999 ? O3 UNL C 136 >ILE^C 59 37.70 75.88 14.18 38.71 75.13 14.71 38.21 75.51 14.44 3 0 11.71 -999 ? O1 UNL C 136 >LEU^C 60 35.23 81.25 14.63 33.28 81.04 13.74 34.25 81.15 14.18 3 0 7.75 -999 ? O6 UNL C 136 >ILE^C 61 40.95 81.89 14.48 42.15 81.16 14.55 41.55 81.53 14.51 3 0 13.20 -999 ? O6 UNL C 136 >VAL^C 62 38.91 86.04 15.75 37.28 86.92 16.93 38.10 86.48 16.34 3 0 12.19 -999 ? O6 UNL C 136 >THR^C 63 41.56 88.39 14.36 41.71 87.60 12.35 41.63 87.99 13.36 2 0 12.99 -999 ? O7 UNL C 136 >GLY^C 65 37.11 93.70 16.46 37.37 93.09 16.89 37.24 93.39 16.67 1 0 15.55 -999 ? O6 UNL C 136 >LYS^C 66 34.09 92.62 18.48 30.72 95.19 23.24 32.40 93.90 20.86 2 0 15.15 -999 ? C1 EDO C 137 >GLY^C 67 31.29 90.21 17.74 31.49 90.11 18.54 31.39 90.16 18.14 1 0 11.77 -999 ? C1 EDO C 137 >PHE^C 68 27.52 89.39 20.10 27.51 91.58 21.85 27.51 90.49 20.98 3 0 10.14 -999 ? C1 EDO C 137 >TYR^C 69 29.31 81.44 18.77 28.74 78.72 18.59 29.03 80.08 18.68 3 0 -4.67 -999 ? C1 EDO C 137s >GLN^C 70 22.75 82.85 20.71 21.31 84.36 21.14 22.03 83.61 20.93 2 0 -6.08 -999 ? O1 EDO C 137s >GLU^C 71 25.88 77.39 20.19 26.89 75.84 21.26 26.38 76.61 20.72 2 0 -4.21 -999 ? C2 EDO C 137s >ARG.C 72 17.19 77.50 17.45 16.61 79.39 15.10 16.90 78.44 16.28 2 0 11.76 -999 ? O1 EDO C 137 >GLY.C 73 18.47 78.42 23.13 19.17 78.75 22.98 18.82 78.59 23.05 1 0 7.29 -999 ? O1 EDO C 137 >LYS.C 74 21.73 79.54 24.78 22.19 74.28 24.43 21.96 76.91 24.60 2 0 -7.05 -999 ? O1 EDO C 137s >PRO.C 75 23.03 81.98 28.09 22.89 82.21 25.87 22.96 82.10 26.98 3 0 -5.29 -999 ? O1 EDO C 137s >ALA.C 76 25.26 84.75 23.36 24.91 86.06 22.68 25.09 85.40 23.02 2 0 5.83 -999 ? O1 EDO C 137 >ARG^C 77 32.04 82.28 23.20 34.77 80.97 22.59 33.41 81.62 22.89 2 0 6.05 -999 ? O2 EDO C 137 >ILE^C 78 31.25 89.14 24.26 30.99 90.43 24.78 31.12 89.79 24.52 3 0 10.31 -999 ? C1 EDO C 137 >LEU^C 79 33.71 87.11 19.45 32.85 85.15 19.06 33.28 86.13 19.26 3 0 8.95 -999 ? O2 EDO C 137 >LYS^C 80 37.20 89.66 20.77 40.95 90.07 25.64 39.07 89.87 23.21 2 0 15.97 -999 ? O2 EDO C 137 >LYS.C 81 40.60 89.40 19.07 45.82 90.45 17.97 43.21 89.92 18.52 2 0 19.04 -999 ? O9 UNL D 136 >GLY.C 82 42.30 86.13 19.93 41.51 86.12 19.76 41.91 86.12 19.85 1 0 15.28 -999 ? O2 EDO C 137 >ASP.C 83 37.69 84.82 21.00 37.59 85.97 22.78 37.64 85.40 21.89 2 0 10.71 -999 ? O2 EDO C 137 >VAL^C 84 38.64 80.69 19.35 40.30 79.32 19.02 39.47 80.00 19.19 3 0 11.43 -999 ? O2 EDO C 137 >VAL^C 85 35.11 79.32 18.91 33.45 80.70 18.64 34.28 80.01 18.78 3 0 7.26 -999 ? O2 EDO C 137 >GLU^C 86 36.69 74.58 19.45 37.46 73.15 20.80 37.08 73.86 20.13 2 0 11.10 -999 ? O2 EDO C 137 >ILE^C 87 30.74 76.06 15.70 30.02 77.19 15.16 30.38 76.62 15.43 3 0 7.62 -999 ? O1 UNL C 136 >PRO.C 88 29.71 72.25 19.59 30.18 72.32 17.43 29.95 72.29 18.51 3 0 8.95 -999 ? C2 EDO C 137 >PRO.C 89 30.41 67.99 14.93 29.08 69.78 15.01 29.75 68.88 14.97 3 0 12.25 -999 ? O1 UNL C 136 >ASN.C 90 24.42 68.81 13.99 25.21 67.39 12.66 24.81 68.10 13.32 2 0 11.38 -999 ? C2 EDO B 137 >VAL.C 91 24.58 72.91 16.38 25.54 73.39 18.33 25.06 73.15 17.35 3 0 8.92 -999 ? O1 EDO C 137 >VAL.C 92 22.28 75.68 15.11 20.26 75.58 14.31 21.27 75.63 14.71 3 0 10.18 -999 ? O1 EDO C 137 >HIS^C 93 26.22 78.32 14.75 27.26 77.70 13.04 26.74 78.01 13.89 3 0 5.99 -999 ? O1 UNL C 136 >TRP^C 94 22.40 83.75 16.30 24.11 87.21 16.96 23.26 85.48 16.63 3 0 8.34 -999 ? O1 EDO C 137 >HIS^C 95 29.50 83.34 13.19 30.14 82.42 11.41 29.82 82.88 12.30 3 0 -4.61 -999 ? O6 UNL C 136s >GLY^C 96 28.32 88.33 13.49 28.63 88.23 14.26 28.47 88.28 13.88 1 0 8.25 -999 ? O6 UNL C 136 >ALA^C 97 29.54 91.78 14.50 29.77 92.88 13.51 29.66 92.33 14.01 2 0 11.65 -999 ? O6 UNL C 136 >ALA.C 98 28.67 93.92 17.48 29.67 94.52 18.44 29.17 94.22 17.96 2 0 14.92 -999 ? C1 EDO C 137 >PRO.C 99 25.18 96.09 18.92 26.53 96.17 17.12 25.85 96.13 18.02 3 0 16.35 -999 ? C1 EDO C 137 >ASP.C 100 29.19 99.60 18.50 30.09 97.96 19.58 29.64 98.78 19.04 2 0 18.01 -999 ? C1 EDO C 137 >GLU.C 101 34.18 96.82 16.82 35.32 96.90 18.61 34.75 96.86 17.72 2 0 18.52 -999 ? O6 UNL C 136 >GLU.C 102 35.70 95.88 12.26 37.09 96.17 10.65 36.39 96.03 11.46 2 0 15.03 -999 ? O7 UNL C 136 >LEU^C 103 33.16 90.62 14.01 33.50 88.67 15.03 33.33 89.65 14.52 3 0 10.12 -999 ? O6 UNL C 136 >VAL^C 104 36.96 89.92 11.49 38.36 91.10 10.29 37.66 90.51 10.89 3 0 10.89 -999 ? O7 UNL C 136 >HIS^C 105 35.46 84.98 12.22 33.77 84.02 11.42 34.62 84.50 11.82 3 0 6.19 -999 ? O6 UNL C 136 >ILE^C 106 40.52 82.60 10.26 41.82 82.37 9.94 41.17 82.49 10.10 3 0 10.76 -999 ? O7 UNL C 136 >GLY^C 107 36.70 80.22 9.72 37.42 80.17 9.29 37.06 80.20 9.50 1 0 7.10 -999 ? O7 UNL C 136 >ILE^C 108 38.71 76.01 10.23 40.04 75.66 10.57 39.37 75.84 10.40 3 0 10.93 -999 ? O9 UNL C 136 >SER^C 109 34.91 74.17 8.12 33.40 75.64 6.99 34.15 74.90 7.55 2 0 4.95 -999 ? O3 UNL C 136 >THR^C 110 35.89 70.62 9.05 36.25 70.65 11.20 36.07 70.63 10.13 2 0 11.49 -999 ? O3 UNL C 136 >GLN.C 111 34.94 66.31 10.09 35.27 64.23 10.39 35.11 65.27 10.24 2 0 15.98 -999 ? O3 UNL C 136 >VAL~C 112 33.28 69.05 4.70 34.03 70.66 3.45 33.66 69.85 4.07 3 0 9.96 -999 ? O3 UNL C 136 >HIS~C 113 33.35 63.81 4.33 33.72 63.06 6.26 33.54 63.43 5.29 3 0 15.72 -999 ? O3 UNL C 136 >LEU~C 114 29.75 65.51 7.36 30.42 63.92 8.65 30.08 64.71 8.01 3 0 13.91 -999 ? C2 EDO B 137 >GLY~C 115 27.68 67.94 3.90 28.19 68.33 4.38 27.94 68.14 4.14 1 0 11.06 -999 ? O3 UNL C 136 >PRO.C 116 25.30 70.87 1.77 26.93 70.86 3.30 26.12 70.87 2.53 3 0 9.24 -999 ? O3 UNL C 136 >ALA.C 117 25.53 74.14 5.72 25.92 75.60 5.78 25.73 74.87 5.75 2 0 4.65 -999 ? O3 UNL C 136 >TRP^C 119 22.84 77.83 4.08 24.71 80.53 6.21 23.78 79.18 5.15 3 0 5.84 -999 ? O3 UNL C 136 >LEU.C 120 18.06 77.36 10.05 18.43 75.20 10.19 18.25 76.28 10.12 3 0 11.15 -999 ? O1 UNL C 136 >GLY.C 121 16.17 81.73 8.86 16.97 81.70 9.01 16.57 81.71 8.94 1 0 12.95 -999 ? O1 UNL C 136 >SER.C 122 17.37 85.25 9.65 16.92 86.57 7.69 17.15 85.91 8.67 2 0 13.66 -999 ? O5 UNL C 136 >VAL.C 123 18.39 86.34 13.09 20.20 86.09 14.28 19.30 86.21 13.68 3 0 12.49 -999 ? O1 EDO C 137 >THR~C 124 15.64 88.83 13.86 14.10 87.69 14.83 14.87 88.26 14.35 2 0 15.74 -999 ? O1 EDO C 137 >GLU~C 125 15.63 93.93 13.14 17.68 94.36 12.83 16.66 94.14 12.98 2 0 17.88 -999 ? O6 UNL C 136 >GLU~C 127 15.88 86.06 17.86 15.58 84.65 16.30 15.73 85.36 17.08 2 0 12.62 -999 ? O1 EDO C 137 >TYR~C 128 21.57 91.65 16.21 24.06 92.89 16.09 22.82 92.27 16.15 3 0 13.96 -999 ? O1 EDO C 137 >ALA~C 131 21.73 89.04 22.37 22.10 88.28 21.09 21.91 88.66 21.73 2 0 8.87 -999 ? O1 EDO C 137 >THR~C 132 23.76 92.23 22.00 23.52 92.36 19.86 23.64 92.30 20.93 2 0 12.60 -999 ? O1 EDO C 137 >GLY.C 134 24.41 96.69 26.46 24.56 96.03 26.06 24.48 96.36 26.26 1 0 16.75 -999 ? C1 EDO C 137 >LYS.C 135 26.88 93.77 26.23 21.87 92.19 26.38 24.37 92.98 26.30 2 0 13.00 -999 ? O1 EDO C 137 >ASP.D 3 49.23 76.33 25.05 50.21 74.48 24.61 49.72 75.40 24.83 2 0 10.14 -999 ? O9 UNL D 136 >ASP.D 4 45.51 79.73 28.14 44.25 79.43 26.47 44.88 79.58 27.30 2 0 15.52 -999 ? O2 EDO C 137 >ILE.D 5 49.50 77.88 31.70 49.70 77.86 32.52 49.60 77.87 32.11 3 0 17.98 -999 ? O9 UNL D 136 >PHE.D 6 53.05 78.04 28.40 53.57 75.44 29.33 53.31 76.74 28.86 3 0 14.05 -999 ? O9 UNL D 136 >GLU.D 7 54.54 86.07 27.74 52.93 87.34 28.34 53.73 86.70 28.04 2 0 19.14 -999 ? O9 UNL D 136 >ARG.D 8 56.67 85.03 22.86 59.41 85.36 21.60 58.04 85.20 22.23 2 0 14.60 -999 ? O9 UNL D 136 >GLY.D 9 53.21 79.12 24.38 53.89 79.37 24.82 53.55 79.25 24.60 1 0 10.80 -999 ? O9 UNL D 136 >SER^D 10 55.15 75.95 25.02 55.40 73.56 25.30 55.27 74.76 25.16 2 0 10.18 -999 ? O9 UNL D 136 >LYS^D 11 58.78 76.04 23.85 64.23 76.34 23.13 61.50 76.19 23.49 2 0 13.32 -999 ? O9 UNL D 136 >GLY.D 12 59.22 73.71 20.87 59.72 73.85 21.50 59.47 73.78 21.18 1 0 7.75 -999 ? O9 UNL D 136 >SER.D 13 61.20 70.58 21.70 61.65 68.21 21.88 61.42 69.39 21.79 2 0 10.02 -999 ? O1 EDO D 138 >SER.D 14 64.60 70.09 20.04 65.81 69.17 21.93 65.21 69.63 20.99 2 0 8.82 -999 ? O1 EDO D 138 >ASP.D 15 62.10 65.88 19.77 62.91 64.98 21.52 62.51 65.43 20.65 2 0 8.32 -999 ? O1 EDO D 138 >PHE.D 16 59.02 67.52 17.53 58.08 65.43 19.12 58.55 66.48 18.33 3 0 7.94 -999 ? O6 UNL D 136 >PHE^D 17 60.25 72.96 16.67 57.45 72.77 16.54 58.85 72.87 16.60 3 0 5.16 -999 ? O9 UNL D 136 >THR^D 18 65.80 73.79 15.29 67.27 73.45 13.74 66.54 73.62 14.52 2 0 7.97 -999 ? C1 EDO D 138 >GLY.D 19 66.19 77.00 17.25 65.68 76.43 17.46 65.93 76.71 17.35 1 0 12.17 -999 ? C1 EDO D 138 >ASN.D 20 64.16 80.18 20.09 65.98 79.93 21.20 65.07 80.06 20.64 2 0 14.94 -999 ? O9 UNL D 136 >VAL^D 21 60.03 78.25 18.61 59.66 76.88 16.92 59.84 77.57 17.77 3 0 7.66 -999 ? O9 UNL D 136 >TRP^D 22 58.49 81.89 20.68 60.53 80.92 23.88 59.51 81.41 22.28 3 0 12.02 -999 ? O9 UNL D 136 >VAL^D 23 53.71 76.77 20.11 53.83 74.90 19.03 53.77 75.83 19.57 3 0 4.96 -999 ? O9 UNL D 136 >MET?D 25 47.51 75.00 20.75 48.97 72.28 19.56 48.24 73.64 20.15 2 0 6.67 -999 ? O9 UNL D 136 >LEU^D 26 44.17 77.55 18.46 45.19 79.47 18.31 44.68 78.51 18.38 3 0 11.00 -999 ? O9 UNL D 136 >VAL^D 27 42.22 73.51 19.02 40.48 73.55 17.73 41.35 73.53 18.38 3 0 12.95 -999 ? O1 UNL D 136 >THR.D 28 43.56 70.26 20.40 43.80 70.58 22.52 43.68 70.42 21.46 2 0 12.75 -999 ? O1 UNL D 136 >ASP.D 29 40.60 68.00 17.98 38.89 67.03 17.11 39.75 67.51 17.55 2 0 14.72 -999 ? O1 UNL D 136 >ASN.D 31 36.05 65.41 22.43 36.29 65.99 24.47 36.17 65.70 23.45 2 0 15.54 -999 ? O2 EDO C 137 >GLY.D 32 37.77 64.31 18.02 37.22 64.76 18.38 37.50 64.53 18.20 1 0 16.74 -999 ? O1 UNL D 136 >VAL.D 33 34.71 66.52 17.33 33.45 67.80 18.64 34.08 67.16 17.99 3 0 14.68 -999 ? O2 EDO C 137 >PHE.D 34 36.31 70.44 15.63 34.53 72.02 17.10 35.42 71.23 16.37 3 0 12.92 -999 ? O2 EDO C 137 >ASN.D 35 38.56 64.86 11.97 39.81 63.36 11.17 39.18 64.11 11.57 2 0 14.85 -999 ? O1 UNL D 136 >THR.D 36 41.39 68.75 12.96 40.54 70.12 11.49 40.96 69.44 12.22 2 0 12.48 -999 ? O1 UNL D 136 >GLN^D 37 44.63 68.48 16.59 46.22 67.34 17.39 45.43 67.91 16.99 2 0 8.13 -999 ? O1 UNL D 136 >VAL^D 38 44.87 74.13 15.11 43.33 75.49 14.26 44.10 74.81 14.68 3 0 9.93 -999 ? O9 UNL D 136 >TYR^D 39 49.85 74.58 15.24 51.22 74.17 12.82 50.54 74.37 14.03 3 0 -3.70 -999 ? O9 UNL D 136s >ASP^D 40 48.94 80.32 17.37 49.03 82.28 16.57 48.98 81.30 16.97 2 0 10.19 -999 ? O9 UNL D 136 >VAL^D 41 53.41 79.26 16.19 53.55 77.38 15.07 53.48 78.32 15.63 3 0 -4.92 -999 ? O9 UNL D 136s >VAL^D 42 56.24 81.78 16.41 56.17 83.67 17.54 56.21 82.73 16.97 3 0 9.73 -999 ? O9 UNL D 136 >PHE^D 43 59.13 79.13 13.19 57.78 76.79 12.60 58.46 77.96 12.89 3 0 5.78 -999 ? O8 UNL D 136 >GLU.D 44 62.43 83.48 18.50 61.34 85.28 18.48 61.88 84.38 18.49 2 0 14.35 -999 ? O9 UNL D 136 >PRO.D 45 64.81 86.39 13.90 64.51 84.19 13.76 64.66 85.29 13.83 3 0 15.39 -999 ? O8 UNL D 136 >GLY.D 46 66.75 81.06 11.90 66.03 81.01 12.22 66.39 81.04 12.06 1 0 14.29 -999 ? O8 UNL D 136 >ALA.D 47 64.33 78.68 13.65 63.52 79.05 14.90 63.93 78.86 14.28 2 0 10.59 -999 ? O8 UNL D 136 >ARG^D 48 65.64 75.73 10.54 68.70 75.77 10.58 67.17 75.75 10.56 2 0 10.32 -999 ? O2 EDO D 138 >THR^D 49 60.90 72.57 11.92 59.08 72.61 10.73 59.99 72.59 11.33 2 0 4.35 -999 ? O5 UNL D 136 >HIS.D 50 63.78 68.33 13.20 64.97 68.42 14.92 64.37 68.38 14.06 3 0 4.74 -999 ? C1 EDO D 138 >TRP.D 51 64.99 67.71 6.48 63.62 69.34 3.18 64.31 68.52 4.83 3 0 8.83 -999 ? O2 EDO D 138 >HIS^D 52 57.28 67.76 9.81 56.55 69.73 9.81 56.92 68.75 9.81 3 0 -3.49 -999 ? O4 UNL D 136s >SER^D 53 55.06 64.98 6.91 55.31 62.58 6.38 55.18 63.78 6.64 2 0 8.90 -999 ? O4 UNL D 136 >HIS.D 54 51.18 66.77 9.36 51.81 67.81 11.06 51.49 67.29 10.21 3 0 -3.75 -999 ? O4 UNL D 136s >PRO.D 55 49.97 60.63 8.72 49.74 62.23 7.14 49.85 61.43 7.93 3 0 9.97 -999 ? O4 UNL D 136 >GLY.D 56 46.24 64.11 6.61 46.95 64.44 6.47 46.59 64.28 6.54 1 0 10.75 -999 ? O4 UNL D 136 >GLY.D 57 47.95 67.20 5.31 47.84 67.11 6.12 47.90 67.16 5.72 1 0 8.97 -999 ? O4 UNL D 136 >GLN^D 58 50.17 71.77 8.34 52.07 71.49 9.34 51.12 71.63 8.84 2 0 -3.28 -999 ? O4 UNL D 136s >ILE^D 59 45.90 74.58 5.91 44.70 74.82 5.28 45.30 74.70 5.60 3 0 8.42 -999 ? C2 EDO C 138 >LEU^D 60 51.07 77.29 6.84 52.46 75.76 7.40 51.76 76.53 7.12 3 0 7.21 -999 ? O8 UNL D 136 >ILE^D 61 46.82 80.94 7.95 45.41 81.08 7.88 46.11 81.01 7.91 3 0 11.61 -999 ? O1 EDO C 138 >VAL^D 62 50.95 83.35 7.81 52.88 83.36 6.83 51.91 83.36 7.32 3 0 11.57 -999 ? O8 UNL D 136 >THR^D 63 49.99 86.21 10.12 49.22 85.08 11.79 49.61 85.65 10.96 2 0 12.63 -999 ? O8 UNL D 136 >GLY^D 65 56.88 88.29 9.49 56.35 88.13 8.92 56.62 88.21 9.21 1 0 15.22 -999 ? O8 UNL D 136 >LYS^D 66 58.93 86.40 6.89 63.90 87.72 3.24 61.41 87.06 5.07 2 0 15.27 -999 ? C1 EDO D 137 >GLY^D 67 59.60 82.71 6.46 59.43 83.02 5.74 59.52 82.87 6.10 1 0 11.79 -999 ? C1 EDO D 137 >PHE^D 68 62.53 80.67 3.62 63.99 82.90 2.80 63.26 81.78 3.21 3 0 10.47 -999 ? C1 EDO D 137 >TYR^D 69 56.27 75.44 2.41 55.04 73.05 1.63 55.65 74.24 2.02 3 0 -4.62 -999 ? C1 EDO D 137s >GLN^D 70 62.53 73.20 0.42 64.63 73.54 0.40 63.58 73.37 0.41 2 0 -5.93 -999 ? O2 EDO D 137s >GLU^D 71 56.80 70.76 -0.54 55.30 70.76 -2.00 56.05 70.76 -1.27 2 0 -4.28 -999 ? C2 EDO D 137s >ARG.D 72 63.76 64.93 1.18 64.46 64.89 4.19 64.11 64.91 2.68 2 0 8.75 -999 ? O2 EDO D 138 >GLY.D 73 63.83 68.16 -3.54 63.36 68.72 -3.25 63.60 68.44 -3.39 1 0 7.30 -999 ? O2 EDO D 137 >LYS.D 74 62.01 71.41 -4.47 58.19 67.95 -5.90 60.10 69.68 -5.19 2 0 -6.69 -999 ? C2 EDO D 137s >PRO.D 75 62.64 75.04 -6.79 62.70 74.47 -4.62 62.67 74.76 -5.70 3 0 -5.23 -999 ? O2 EDO D 137s >ALA.D 76 61.93 76.91 -1.19 62.87 77.39 -0.14 62.40 77.15 -0.67 2 0 5.60 -999 ? O2 EDO D 137 >ARG^D 77 54.97 78.86 -1.19 51.95 79.27 -0.72 53.46 79.07 -0.96 2 0 6.21 -999 ? O1 EDO D 137 >ILE^D 78 59.79 83.93 0.11 60.77 84.93 0.01 60.28 84.43 0.06 3 0 10.10 -999 ? C1 EDO D 137 >LEU^D 79 56.06 82.27 4.16 55.59 80.18 3.92 55.83 81.23 4.04 3 0 8.93 -999 ? C1 EDO D 137 >LYS^D 80 54.92 86.70 4.19 52.74 90.35 -0.18 53.83 88.52 2.01 2 0 15.74 -999 ? O1 EDO D 137 >GLY.D 82 48.60 86.70 4.27 49.21 86.20 4.31 48.91 86.45 4.29 1 0 13.04 -999 ? O1 EDO C 138 >ASP.D 83 51.65 83.41 2.39 52.61 84.81 1.07 52.13 84.11 1.73 2 0 10.96 -999 ? O1 EDO D 137 >VAL^D 84 48.28 80.40 2.66 46.13 80.22 2.76 47.20 80.31 2.71 3 0 7.89 -999 ? O1 EDO C 138 >VAL^D 85 50.25 77.17 2.24 52.41 77.08 2.56 51.33 77.12 2.40 3 0 7.39 -999 ? O1 EDO D 137 >GLU^D 86 46.35 74.81 0.22 44.91 74.55 -1.29 45.63 74.68 -0.53 2 0 -2.76 -999 ? O2 EDO C 138s >ILE^D 87 51.47 71.07 3.60 52.64 71.31 4.40 52.06 71.19 4.00 3 0 7.77 -999 ? O4 UNL D 136 >PRO.D 88 50.05 68.72 -1.31 49.74 68.42 0.89 49.90 68.57 -0.21 3 0 9.50 -999 ? O1 EDO D 137 >PRO.D 89 46.79 64.55 2.07 48.96 65.09 2.29 47.88 64.82 2.18 3 0 11.82 -999 ? O2 EDO C 138 >ASN.D 90 52.25 61.44 2.53 50.66 60.37 3.40 51.45 60.91 2.97 2 0 12.81 -999 ? O4 UNL D 136 >VAL.D 91 54.51 65.53 1.44 54.14 66.97 -0.18 54.33 66.25 0.63 3 0 9.18 -999 ? O2 EDO D 137 >VAL.D 92 57.83 65.82 3.31 59.31 64.29 3.83 58.57 65.05 3.57 3 0 10.19 -999 ? O2 EDO D 137 >HIS^D 93 56.36 70.07 4.94 55.03 69.73 6.52 55.69 69.90 5.73 3 0 5.91 -999 ? O4 UNL D 136 >TRP^D 94 62.93 72.13 4.89 63.58 75.98 5.52 63.25 74.05 5.21 3 0 8.26 -999 ? O2 EDO D 137 >HIS^D 95 56.56 75.14 8.34 55.38 74.32 9.87 55.97 74.73 9.10 3 0 -4.10 -999 ? O5 UNL D 136s >GLY^D 96 60.38 78.24 9.51 60.17 78.59 8.82 60.28 78.41 9.16 1 0 8.23 -999 ? O8 UNL D 136 >ALA^D 97 61.56 81.75 9.88 61.89 82.40 11.20 61.73 82.08 10.54 2 0 11.54 -999 ? O8 UNL D 136 >ALA.D 98 63.90 83.76 7.72 63.56 85.10 7.11 63.73 84.43 7.41 2 0 15.05 -999 ? C1 EDO D 137 >PRO.D 99 68.15 83.84 6.71 66.89 84.10 8.57 67.52 83.97 7.64 3 0 16.42 -999 ? O2 EDO D 137 >ASP.D 100 67.57 88.68 9.11 66.68 88.86 7.22 67.13 88.77 8.17 2 0 19.15 -999 ? C1 EDO D 137 >GLU.D 101 61.10 89.21 9.82 60.42 90.52 8.29 60.76 89.87 9.06 2 0 18.46 -999 ? O8 UNL D 136 >GLU.D 102 58.69 87.26 14.10 58.14 88.17 15.93 58.41 87.71 15.02 2 0 15.17 -999 ? O8 UNL D 136 >LEU^D 103 57.98 82.80 10.38 56.70 81.93 8.84 57.34 82.37 9.61 3 0 9.76 -999 ? O8 UNL D 136 >VAL^D 104 54.26 83.75 12.89 53.67 85.04 14.56 53.96 84.40 13.73 3 0 10.73 -999 ? O8 UNL D 136 >HIS^D 105 52.65 79.39 10.63 53.18 77.42 11.12 52.91 78.40 10.87 3 0 5.46 -999 ? O8 UNL D 136 >ILE^D 106 46.98 80.07 12.04 45.78 80.56 12.36 46.38 80.31 12.20 3 0 10.55 -999 ? O8 UNL D 136 >GLY^D 107 48.75 75.82 11.45 48.04 76.07 11.90 48.40 75.95 11.67 1 0 6.40 -999 ? O8 UNL D 136 >ILE^D 108 44.69 73.97 9.82 43.47 74.58 9.54 44.08 74.28 9.68 3 0 10.47 -999 ? O1 UNL D 136 >SER^D 109 46.50 69.74 10.84 48.34 69.43 12.34 47.42 69.59 11.59 2 0 4.70 -999 ? O1 UNL D 136 >THR.D 110 43.75 68.23 8.70 44.02 69.38 6.89 43.89 68.81 7.80 2 0 10.70 -999 ? O2 EDO C 138 >GLN~D 111 41.55 64.93 6.41 42.01 64.62 4.35 41.78 64.78 5.38 2 0 11.82 -999 ? O2 EDO C 138 >VAL~D 112 44.06 63.98 12.05 44.36 65.12 13.92 44.21 64.55 12.99 3 0 10.25 -999 ? O1 UNL D 136 >HIS~D 113 40.68 58.76 12.22 40.24 56.72 12.47 40.46 57.74 12.35 3 0 15.99 -999 ? O1 UNL A 136 >LEU~D 114 44.99 60.19 8.00 43.59 59.88 6.33 44.29 60.04 7.16 3 0 14.41 -999 ? O4 UNL D 136 >GLY~D 115 47.73 59.63 11.79 47.53 60.38 11.62 47.63 60.01 11.71 1 0 11.74 -999 ? O1 UNL D 136 >PRO.D 116 51.00 59.76 14.68 49.88 61.21 13.38 50.44 60.48 14.03 3 0 9.88 -999 ? O1 UNL D 136 >ALA.D 117 53.13 63.66 12.00 53.63 64.99 12.43 53.38 64.32 12.21 2 0 4.95 -999 ? O4 UNL D 136 >GLU^D 118 57.16 59.84 9.62 56.74 58.29 8.28 56.95 59.06 8.95 2 0 12.25 -999 ? O4 UNL D 136 >TRP^D 119 57.19 64.46 14.54 57.57 68.20 13.45 57.38 66.33 14.00 3 0 5.51 -999 ? O4 UNL D 136 >LEU.D 120 62.28 62.97 8.58 60.75 61.77 7.56 61.52 62.37 8.07 3 0 8.72 -999 ? C2 EDO D 138 >GLY.D 121 65.89 64.68 10.17 65.22 65.07 10.00 65.56 64.88 10.08 1 0 -3.60 -999 ? C2 EDO D 138s >SER.D 122 66.82 68.28 10.97 67.74 68.37 13.23 67.28 68.32 12.10 2 0 -2.91 -999 ? C1 EDO D 138s >VAL.D 123 67.17 70.79 8.19 65.75 72.00 7.11 66.46 71.39 7.65 3 0 7.56 -999 ? O2 EDO D 138 >THR~D 124 70.89 71.12 8.05 71.60 69.69 6.59 71.25 70.40 7.32 2 0 6.82 -999 ? O2 EDO D 138 >GLU~D 127 69.68 70.53 3.44 68.61 68.90 4.30 69.15 69.72 3.87 2 0 7.95 -999 ? O2 EDO D 138 >TYR~D 128 68.11 77.59 7.38 66.80 79.89 8.22 67.45 78.74 7.80 3 0 13.80 -999 ? O2 EDO D 137 >ARG~D 129 75.32 79.32 3.72 75.54 77.56 1.18 75.43 78.44 2.45 2 0 17.03 -999 ? O2 EDO D 138 >ALA~D 131 67.25 77.69 0.86 66.35 76.86 1.80 66.80 77.28 1.33 2 0 8.73 -999 ? O2 EDO D 137 >THR~D 132 67.38 81.15 2.48 67.31 80.46 4.54 67.35 80.80 3.51 2 0 12.47 -999 ? O2 EDO D 137 >GLU~D 133 73.13 83.44 2.33 74.99 82.51 2.68 74.06 82.98 2.50 2 0 18.73 -999 ? O2 EDO D 137 >GLY.D 134 70.24 86.15 -0.18 69.64 85.74 0.12 69.94 85.94 -0.03 1 0 16.82 -999 ? O2 EDO D 137