REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 18-OCT-07 2RLD COMPND UNCHARACTERIZED PROTEIN; COMPND 3 CHAIN: A, B, C, D, E; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES THETAIOTAOMICRON VPI-5482; SOURCE 3 ORGANISM_TAXID: 226186; SOURCE 4 STRAIN: VPI-5482, DSM 2079, NCTC 10582, E50; SOURCE 5 ATCC: 29148; SOURCE 6 GENE: NP_809265.1, BT_0352; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 8 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 11 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 5 13 HET MSE A 37 8 HET MSE B 5 8 HET MSE B 37 8 HET MSE C 1 5 HET MSE C 5 5 HET MSE C 37 8 HET MSE D 37 8 HET MSE E 37 8 HET CA D 121 1 HET CA A 121 1 HET CA C 121 1 HET CL A 122 1 HET CL D 122 1 HET EDO B 121 4 HET EDO A 123 4 HET EDO C 122 4 HET EDO C 123 4 HET EDO B 122 4 HET EDO A 124 4 HET EDO B 123 4 HET EDO A 125 4 HET EDO B 124 4 HET EDO E 121 4 HET EDO A 126 4 HET EDO D 123 4 HET EDO B 125 4 HET EDO A 127 4 HET EDO E 122 4 HET EDO E 123 4 SITE 1 AC1 8 HOH B 131 ASP D 102 HOH D 130 HOH D 142 SITE 1 AC2 6 ASP A 4 ASP A 7 ASN A 8 HOH A 157 SITE 1 AC3 5 ASP C 4 ASP C 7 ASN C 8 HOH C 190 SITE 1 AC4 2 PHE A 35 EDO B 125 SITE 1 AC5 3 HOH C 125 PHE D 35 HOH D 175 SITE 1 AC6 5 ARG A 2 GLU A 3 ASP A 4 LYS B 33 SITE 1 AC7 4 ARG A 20 GLN A 95 SER A 98 HOH A 188 SITE 1 AC8 5 THR C 46 SER C 47 ALA C 50 GLU D 77 SITE 1 AC9 3 ASN C 23 GLN C 95 HOH C 151 SITE 1 BC1 5 LYS B 39 HOH B 135 HOH B 182 TYR E 25 SITE 1 BC2 5 GLY A 0 MSE A 1 GLU A 3 LYS A 6 SITE 1 BC3 6 TYR A 90 HOH A 130 VAL B 22 ASN B 23 SITE 1 BC4 4 LYS A 26 HOH A 209 THR C 88 GLU C 89 SITE 1 BC5 6 ARG B 20 ASN B 23 HOH B 153 HOH B 184 SITE 1 BC6 3 ARG E 93 GLU E 97 HOH E 202 SITE 1 BC7 1 ASN A 30 SITE 1 BC8 7 LYS D 26 HOH D 208 HOH D 214 THR E 88 SITE 1 BC9 2 CL A 122 ASN B 30 SITE 1 CC1 9 SER A 47 ALA A 50 GLU A 54 HOH A 151 SITE 1 CC2 4 TYR E 96 GLU E 97 ASN E 100 ASN E 101 SITE 1 CC3 7 TYR D 25 GLN E 32 LYS E 33 TYR E 90 >GLY.A 0 70.11 42.71 58.20 70.87 42.35 58.07 70.49 42.53 58.13 1 0 -3.33 -999 ? O2 EDO A 124s >MET?A 1 70.07 41.48 54.61 66.36 40.80 52.55 68.21 41.14 53.58 2 0 -6.74 -999 ? O2 EDO A 124s >ARG~A 2 74.08 41.13 49.48 76.01 42.90 47.86 75.05 42.01 48.67 2 0 -9.75 -999 ? CA CA A 121s >GLU~A 3 71.06 48.39 51.91 69.89 48.43 53.65 70.47 48.41 52.78 2 0 3.09 -999 ? O1 EDO A 124s >ASP~A 4 70.89 45.31 46.13 72.38 43.85 46.48 71.64 44.58 46.30 2 0 5.80 -999 ? CA CA A 121s >MET?A 5 67.88 42.05 48.16 70.60 39.16 49.81 69.24 40.61 48.98 2 0 8.35 -999 ? CA CA A 121 >LYS.A 6 65.06 43.71 50.10 67.70 46.77 54.98 66.38 45.24 52.54 2 0 -2.82 -999 ? O2 EDO A 124s >ASP.A 7 63.33 45.41 45.88 65.08 44.86 44.85 64.20 45.13 45.36 2 0 -2.30 -999 ? CA CA A 121s >ASN.A 8 64.74 40.17 45.44 66.02 41.23 44.10 65.38 40.70 44.77 2 0 -3.10 -999 ? CA CA A 121s >VAL.A 9 62.43 39.42 49.12 63.63 38.80 50.88 63.03 39.11 50.00 3 0 8.78 -999 ? CA CA A 121 >VAL.A 10 59.44 41.73 49.72 58.86 43.85 49.87 59.15 42.79 49.80 3 0 9.90 -999 ? CA CA A 121 >LYS.A 11 58.10 40.77 46.32 59.05 39.89 40.05 58.57 40.33 43.19 2 0 9.95 -999 ? CA CA A 121 >ASP.A 12 59.56 36.23 47.39 60.74 36.19 45.64 60.15 36.21 46.52 2 0 10.30 -999 ? CA CA A 121 >LYS.A 13 57.01 37.51 50.79 60.57 34.77 53.82 58.79 36.14 52.31 2 0 14.23 -999 ? O2 EDO A 124 >SER.A 14 54.02 39.61 49.65 54.65 41.01 47.78 54.33 40.31 48.71 2 0 11.02 -999 ? C2 EDO A 127 >LEU.A 15 53.62 36.31 46.06 52.17 34.82 45.28 52.90 35.57 45.67 3 0 13.23 -999 ? C2 EDO A 127 >GLU.A 16 55.41 33.13 49.73 54.67 31.32 48.90 55.04 32.23 49.31 2 0 14.26 -999 ? C2 EDO A 123 >PHE.A 17 50.98 38.53 53.91 49.43 39.74 55.89 50.21 39.14 54.90 3 0 11.36 -999 ? C2 EDO A 123 >ALA.A 18 48.47 37.13 49.86 48.65 37.64 48.42 48.56 37.39 49.14 2 0 10.87 -999 ? O1 EDO A 127 >VAL.A 19 48.12 33.35 49.76 49.16 31.68 48.71 48.64 32.51 49.24 3 0 11.32 -999 ? O2 EDO A 125 >ARG.A 20 50.67 33.11 56.09 50.62 32.40 59.07 50.65 32.75 57.58 2 0 -3.94 -999 ? C2 EDO A 123s >ILE.A 21 45.46 37.42 53.03 45.02 38.32 54.13 45.24 37.87 53.58 3 0 11.24 -999 ? O2 EDO A 123 >VAL.A 22 43.10 34.13 50.99 43.01 33.89 48.83 43.05 34.01 49.90 3 0 8.40 -999 ? O2 EDO A 125 >ASN.A 23 44.58 30.18 53.41 45.11 29.05 51.67 44.85 29.62 52.54 2 0 8.22 -999 ? O2 EDO A 125 >LEU.A 24 43.13 34.38 56.76 42.75 35.33 58.70 42.94 34.85 57.73 3 0 7.54 -999 ? O2 EDO A 123 >TYR.A 25 38.09 35.31 52.28 35.53 35.67 51.30 36.81 35.49 51.79 3 0 5.46 -999 ? C1 EDO A 126 >LYS.A 26 38.29 30.93 53.43 40.99 28.33 48.21 39.64 29.63 50.82 2 0 -2.82 -999 ? O2 EDO A 125s >PHE.A 27 39.72 29.80 59.45 39.32 29.45 62.17 39.52 29.63 60.81 3 0 8.03 -999 ? O2 EDO A 123 >LEU.A 28 37.06 34.39 58.17 38.36 35.54 59.57 37.71 34.96 58.87 3 0 9.00 -999 ? CL CL A 122 >VAL.A 29 33.71 32.47 55.89 33.31 33.36 53.94 33.51 32.91 54.91 3 0 5.19 -999 ? O1 EDO A 126 >ASN.A 30 34.52 27.76 54.98 34.62 28.28 52.92 34.57 28.02 53.95 2 0 -3.37 -999 ? O1 EDO A 126s >GLU.A 31 36.59 26.40 58.99 37.88 25.13 60.11 37.24 25.76 59.55 2 0 10.88 -999 ? O2 EDO A 126 >GLN.A 32 36.15 31.45 62.27 36.06 30.46 64.15 36.10 30.95 63.21 2 0 10.51 -999 ? O2 EDO B 123 >LYS.A 33 30.81 32.19 59.37 29.51 27.63 57.07 30.16 29.91 58.22 2 0 8.36 -999 ? O1 EDO A 126 >GLU.A 34 33.69 37.30 60.98 34.15 38.79 59.61 33.92 38.05 60.30 2 0 4.76 -999 ? CL CL A 122 >PHE.A 35 29.66 36.14 56.04 28.99 33.44 56.04 29.32 34.79 56.04 3 0 -5.15 -999 ? CL CL A 122s >VAL~A 36 32.47 41.39 57.17 31.18 42.76 58.33 31.83 42.08 57.75 3 0 4.88 -999 ? CL CL A 122 >MET?A 37 36.08 41.62 58.35 36.34 41.95 62.66 36.21 41.78 60.50 2 0 5.20 -999 ? C2 EDO B 123 >SER~A 38 36.97 38.64 56.20 34.84 37.50 55.80 35.91 38.07 56.00 2 0 6.77 -999 ? CL CL A 122 >GLN~A 40 36.07 45.00 55.26 35.54 46.04 53.49 35.81 45.52 54.37 2 0 10.41 -999 ? C1 EDO B 125 >ILE~A 41 41.34 40.97 56.14 42.11 39.95 56.88 41.73 40.46 56.51 3 0 12.84 -999 ? O2 EDO A 123 >LEU~A 42 39.65 39.10 51.13 39.71 37.62 49.52 39.68 38.36 50.33 3 0 9.08 -999 ? C1 EDO A 126 >ARG~A 43 37.37 44.63 49.51 34.27 44.78 49.56 35.82 44.70 49.54 2 0 8.27 -999 ? O1 EDO B 122 >SER~A 44 43.68 44.84 51.74 43.54 44.42 54.16 43.61 44.63 52.95 2 0 10.42 -999 ? O1 EDO A 127 >GLY~A 45 45.88 41.78 52.23 45.61 41.97 51.52 45.75 41.88 51.87 1 0 9.61 -999 ? O1 EDO A 127 >THR~A 46 46.04 40.71 48.57 44.16 39.66 48.12 45.10 40.18 48.34 2 0 8.48 -999 ? O1 EDO A 127 >SER~A 47 46.52 44.30 47.33 44.31 45.26 47.15 45.42 44.78 47.24 2 0 -3.58 -999 ? O1 EDO A 127s >ILE~A 48 50.32 44.06 50.43 50.67 43.96 51.80 50.49 44.01 51.11 3 0 9.13 -999 ? O1 EDO A 127 >GLY~A 49 51.72 42.38 46.65 51.15 42.94 46.44 51.44 42.66 46.55 1 0 7.76 -999 ? C2 EDO A 127 >ALA~A 50 49.92 43.85 43.60 48.41 44.00 43.42 49.17 43.92 43.51 2 0 -3.41 -999 ? C2 EDO A 127s >ASN~A 51 50.80 48.22 45.62 48.87 48.98 45.35 49.83 48.60 45.48 2 0 3.89 -999 ? C2 EDO A 127 >ILE~A 52 55.14 44.90 46.11 55.86 44.45 47.26 55.50 44.68 46.69 3 0 9.72 -999 ? C2 EDO A 127 >ARG~A 53 55.08 41.27 41.15 54.37 38.99 39.18 54.72 40.13 40.17 2 0 11.39 -999 ? C2 EDO A 127 >GLU~A 54 51.02 47.94 39.92 49.46 49.22 40.49 50.24 48.58 40.21 2 0 -2.91 -999 ? O2 EDO A 127s >ALA~A 55 56.49 49.47 41.74 56.78 49.47 43.22 56.64 49.47 42.48 2 0 9.93 -999 ? O2 EDO A 127 >GLU~A 56 58.87 44.79 40.39 58.93 42.81 39.65 58.90 43.80 40.02 2 0 9.39 -999 ? CA CA A 121 >GLN.A 57 56.83 47.82 34.72 57.18 45.95 35.66 57.01 46.89 35.19 2 0 12.02 -999 ? O2 EDO A 127 >ALA~A 62 58.70 59.38 43.05 58.28 60.68 42.39 58.49 60.03 42.72 2 0 16.83 -999 ? O2 EDO A 127 >ASP~A 63 56.12 56.67 39.98 55.59 58.48 39.03 55.86 57.57 39.50 2 0 13.67 -999 ? O2 EDO A 127 >PHE~A 64 60.42 52.68 43.49 61.57 50.45 44.70 61.00 51.57 44.10 3 0 9.63 -999 ? CA CA A 121 >ILE~A 65 58.69 56.84 46.93 59.44 56.62 47.25 59.07 56.73 47.09 3 0 15.25 -999 ? CA CA A 121 >ASN~A 66 53.70 57.18 44.80 54.26 59.23 44.92 53.98 58.21 44.86 2 0 13.60 -999 ? O2 EDO A 127 >LYS~A 67 53.45 52.71 44.99 49.57 53.09 41.54 51.51 52.90 43.26 2 0 5.55 -999 ? O2 EDO A 127 >LEU~A 68 56.94 51.30 48.06 58.25 49.85 47.08 57.59 50.58 47.57 3 0 12.02 -999 ? CA CA A 121 >ASN~A 69 53.68 55.26 50.18 55.36 56.12 51.19 54.52 55.69 50.69 2 0 14.90 -999 ? O2 EDO A 127 >ILE~A 70 49.76 52.42 47.57 48.86 52.81 46.54 49.31 52.62 47.05 3 0 7.30 -999 ? O2 EDO A 127 >ALA~A 71 51.57 48.88 49.69 52.77 48.17 49.04 52.17 48.53 49.37 2 0 8.75 -999 ? C2 EDO A 127 >LEU~A 72 53.74 51.01 53.50 54.95 51.10 55.32 54.35 51.06 54.41 3 0 14.14 -999 ? O1 EDO A 127 >GLU~A 74 46.95 48.68 50.30 44.82 48.68 50.18 45.88 48.68 50.24 2 0 6.14 -999 ? O1 EDO A 127 >ALA~A 75 49.86 46.35 55.08 51.37 46.40 55.07 50.61 46.37 55.07 2 0 12.41 -999 ? O1 EDO A 127 >ASN~A 76 49.15 50.01 58.13 51.21 50.33 58.75 50.18 50.17 58.44 2 0 15.97 -999 ? O1 EDO A 127 >GLU~A 77 42.94 48.06 55.74 41.72 48.77 54.16 42.33 48.42 54.95 2 0 10.67 -999 ? O1 EDO A 127 >THR~A 78 45.60 44.42 56.99 46.33 43.09 55.47 45.97 43.75 56.23 2 0 11.96 -999 ? O1 EDO A 127 >GLU~A 79 49.76 44.43 59.95 51.30 45.61 59.18 50.53 45.02 59.57 2 0 15.76 -999 ? C2 EDO A 123 >TYR~A 80 42.95 48.60 61.62 40.79 49.94 62.65 41.87 49.27 62.14 3 0 13.15 -999 ? C1 EDO B 123 >TRP~A 81 41.31 45.30 57.17 37.75 46.39 58.43 39.53 45.85 57.80 3 0 11.47 -999 ? C2 EDO B 123 >LEU~A 82 45.43 41.04 61.92 46.25 39.63 60.47 45.84 40.33 61.20 3 0 10.40 -999 ? O2 EDO A 123 >GLU~A 83 45.55 45.21 65.80 45.68 47.22 66.47 45.62 46.22 66.14 2 0 14.83 -999 ? C1 EDO B 123 >LEU~A 84 39.24 44.20 64.00 38.56 46.30 64.13 38.90 45.25 64.07 3 0 8.09 -999 ? C1 EDO B 123 >LEU~A 85 40.49 39.04 63.16 39.52 38.81 61.14 40.00 38.93 62.15 3 0 9.04 -999 ? C2 EDO B 123 >ILE~A 86 43.32 38.91 67.77 43.61 38.48 68.36 43.46 38.70 68.06 3 0 11.65 -999 ? O2 EDO A 123 >ARG~A 87 38.89 43.59 71.56 35.91 43.79 72.32 37.40 43.69 71.94 2 0 7.42 -999 ? O2 EDO B 124 >THR~A 88 36.57 39.82 68.49 36.15 40.87 66.67 36.36 40.35 67.58 2 0 4.23 -999 ? C1 EDO B 123 >GLU.A 89 37.73 36.55 71.50 36.88 35.97 73.36 37.30 36.26 72.43 2 0 9.61 -999 ? O1 EDO B 123 >TYR.A 90 35.47 36.23 64.31 32.76 36.75 64.49 34.11 36.49 64.40 3 0 -4.40 -999 ? O2 EDO B 123s >ILE.A 91 42.12 34.71 64.30 42.51 35.86 63.34 42.31 35.28 63.82 3 0 7.77 -999 ? O2 EDO A 123 >THR~A 92 43.35 32.53 67.98 43.77 30.46 67.40 43.56 31.49 67.69 2 0 6.08 -999 ? O1 EDO A 123 >ARG~A 93 47.74 36.29 72.08 46.98 39.25 71.66 47.36 37.77 71.87 2 0 13.20 -999 ? C1 EDO A 123 >GLU~A 94 49.57 29.69 67.17 49.56 27.60 67.19 49.56 28.64 67.18 2 0 4.19 -999 ? O1 EDO A 123 >GLN~A 95 44.96 31.07 63.64 42.89 30.95 63.16 43.93 31.01 63.40 2 0 -5.04 -999 ? O2 EDO A 123s >TYR~A 96 46.91 38.52 66.31 47.89 41.14 66.40 47.40 39.83 66.36 3 0 10.65 -999 ? C2 EDO A 123 >GLU~A 97 50.81 36.26 68.50 51.43 35.25 70.28 51.12 35.75 69.39 2 0 9.52 -999 ? C1 EDO A 123 >SER~A 98 51.73 34.15 63.00 51.86 32.22 61.55 51.79 33.19 62.27 2 0 -3.60 -999 ? C2 EDO A 123s >ILE~A 99 48.37 36.12 60.10 47.21 35.80 59.35 47.79 35.96 59.73 3 0 6.11 -999 ? O2 EDO A 123 >ASN~A 100 50.43 39.96 63.33 50.69 42.05 63.58 50.56 41.00 63.46 2 0 12.04 -999 ? C2 EDO A 123 >ASN~A 101 55.12 37.46 62.76 55.11 37.62 64.85 55.12 37.54 63.81 2 0 10.11 -999 ? C2 EDO A 123 >ASP~A 102 53.63 36.79 57.68 54.36 34.85 58.01 53.99 35.82 57.85 2 0 8.14 -999 ? C2 EDO A 123 >SER~A 103 52.62 41.13 57.71 50.59 42.44 57.37 51.61 41.79 57.54 2 0 13.09 -999 ? C2 EDO A 123 >THR~A 104 54.94 43.25 59.81 54.35 42.90 61.86 54.65 43.07 60.84 2 0 13.77 -999 ? C2 EDO A 123 >GLU~A 105 59.46 39.88 56.98 59.78 37.77 56.82 59.62 38.82 56.90 2 0 12.58 -999 ? O2 EDO A 124 >ILE~A 106 55.32 42.86 54.21 54.54 42.27 53.17 54.93 42.57 53.69 3 0 14.21 -999 ? O1 EDO A 127 >ASN~A 107 55.59 46.99 58.03 53.46 46.89 58.10 54.53 46.94 58.07 2 0 16.06 -999 ? O1 EDO A 127 >LYS~A 108 59.85 46.57 57.72 60.46 45.57 63.10 60.15 46.07 60.40 2 0 11.65 -999 ? O2 EDO A 124 >LEU~A 109 60.91 44.43 53.48 62.05 42.55 53.63 61.48 43.49 53.56 3 0 8.93 -999 ? O2 EDO A 124 >LEU~A 110 57.47 48.51 52.59 56.14 47.43 51.21 56.81 47.97 51.90 3 0 13.50 -999 ? CA CA A 121 >ILE~A 111 59.94 51.05 56.62 59.46 51.45 57.85 59.70 51.25 57.23 3 0 10.83 -999 ? O1 EDO A 124 >SER~A 112 63.77 50.26 54.57 65.78 48.92 54.58 64.77 49.59 54.58 2 0 4.81 -999 ? O1 EDO A 124 >ILE~A 113 62.46 49.39 49.91 62.09 48.38 49.00 62.27 48.89 49.46 3 0 8.67 -999 ? CA CA A 121 >ILE~A 114 60.16 53.89 51.53 58.78 54.11 51.54 59.47 54.00 51.53 3 0 13.20 -999 ? O1 EDO A 124 >MET?B 5 48.15 58.95 78.25 47.45 56.63 81.54 47.80 57.79 79.89 2 0 23.61 -999 ? O2 EDO B 124 >ASP.B 7 49.54 58.08 72.80 50.57 57.94 74.75 50.06 58.01 73.77 2 0 24.39 -999 ? O2 EDO B 124 >ASN.B 8 47.78 54.30 75.75 49.84 53.83 75.50 48.81 54.06 75.62 2 0 22.28 -999 ? O2 EDO B 124 >VAL.B 9 43.59 55.90 75.25 42.65 57.05 76.83 43.12 56.47 76.04 3 0 17.88 -999 ? O2 EDO B 124 >VAL.B 10 42.79 56.97 71.67 43.43 58.29 70.09 43.11 57.63 70.88 3 0 17.51 -999 ? O2 EDO B 124 >LYS.B 11 44.28 53.66 70.43 50.55 54.20 70.89 47.42 53.93 70.66 2 0 22.38 -999 ? O2 EDO B 124 >ASP.B 12 42.17 51.67 74.29 40.76 50.43 75.22 41.47 51.05 74.76 2 0 13.01 -999 ? O2 EDO B 124 >LYS.B 13 38.94 53.73 72.16 39.12 56.13 76.82 39.03 54.93 74.49 2 0 15.18 -999 ? O2 EDO B 124 >SER.B 14 39.35 53.63 68.35 41.69 53.69 67.61 40.52 53.66 67.98 2 0 14.25 -999 ? O2 EDO B 124 >LEU.B 15 40.71 48.97 69.13 41.18 46.84 68.65 40.95 47.91 68.89 3 0 11.37 -999 ? C1 EDO B 123 >GLU.B 16 37.19 49.30 73.04 36.91 47.20 73.01 37.05 48.25 73.03 2 0 8.05 -999 ? O2 EDO B 124 >PHE.B 17 34.11 54.17 67.25 32.26 55.59 65.72 33.19 54.88 66.48 3 0 9.31 -999 ? O1 EDO B 124 >ALA.B 18 35.75 49.88 65.27 37.22 49.48 64.83 36.48 49.68 65.05 2 0 9.62 -999 ? C1 EDO B 123 >VAL.B 19 34.14 46.82 66.85 34.71 45.32 68.33 34.43 46.07 67.59 3 0 5.41 -999 ? C1 EDO B 123 >ARG.B 20 30.26 51.23 70.44 27.57 52.50 71.29 28.92 51.86 70.86 2 0 -4.07 -999 ? O1 EDO B 124s >ILE.B 21 32.03 50.75 63.21 31.32 51.88 62.54 31.68 51.32 62.87 3 0 8.68 -999 ? O1 EDO B 124 >VAL.B 22 31.35 46.26 62.67 32.95 44.77 62.35 32.15 45.51 62.51 3 0 -4.88 -999 ? C2 EDO B 123s >ASN.B 23 28.40 45.41 66.42 29.54 43.83 67.29 28.97 44.62 66.85 2 0 3.64 -999 ? C1 EDO B 123s >LEU.B 24 26.75 49.76 63.61 25.44 51.40 63.14 26.09 50.58 63.38 3 0 6.57 -999 ? O1 EDO B 124 >TYR.B 25 28.49 46.41 58.02 28.31 45.51 55.42 28.40 45.96 56.72 3 0 5.69 -999 ? C2 EDO B 125 >LYS.B 26 25.87 43.61 60.81 28.26 39.40 64.31 27.06 41.50 62.56 2 0 -2.96 -999 ? O2 EDO B 123s >PHE.B 27 21.26 46.70 63.67 18.76 47.88 64.04 20.01 47.29 63.86 3 0 9.11 -999 ? O1 EDO B 124 >LEU.B 28 22.94 48.43 58.90 22.79 50.42 59.67 22.87 49.43 59.28 3 0 9.76 -999 ? C2 EDO B 125 >VAL.B 29 22.68 44.54 56.74 24.36 44.02 55.49 23.52 44.28 56.12 3 0 5.17 -999 ? C2 EDO B 125 >ASN.B 30 21.83 40.69 59.54 23.66 39.93 58.86 22.75 40.31 59.20 2 0 -3.35 -999 ? C2 EDO B 125s >GLU.B 31 19.03 42.41 62.67 18.19 40.45 62.68 18.61 41.43 62.68 2 0 9.77 -999 ? O2 EDO B 125 >GLN.B 32 17.96 47.99 60.40 16.04 48.69 61.02 17.00 48.34 60.71 2 0 -9.98 -999 ? O1 EDO B 121s >LYS.B 33 18.51 45.08 55.00 17.32 40.35 56.36 17.91 42.71 55.68 2 0 -7.68 -999 ? O1 EDO B 121s >GLU.B 34 20.25 50.85 55.13 22.03 51.47 54.20 21.14 51.16 54.67 2 0 7.92 -999 ? C1 EDO B 121 >PHE.B 35 22.45 45.74 51.49 21.11 43.38 52.13 21.78 44.56 51.81 3 0 5.07 -999 ? C1 EDO B 121 >VAL~B 36 24.41 51.48 51.22 23.43 52.42 49.45 23.92 51.95 50.34 3 0 4.25 -999 ? O2 EDO B 122 >MET?B 37 24.87 53.76 54.22 21.61 56.35 55.01 23.24 55.06 54.61 2 0 10.63 -999 ? O2 EDO B 122 >SER~B 38 26.06 50.74 56.13 25.11 48.80 54.92 25.59 49.77 55.52 2 0 7.60 -999 ? O2 EDO B 122 >LYS~B 39 28.97 50.10 53.71 31.04 49.19 47.81 30.01 49.65 50.76 2 0 -2.69 -999 ? O1 EDO B 122s >GLN~B 40 28.75 54.94 52.02 30.39 54.85 50.64 29.57 54.90 51.33 2 0 5.48 -999 ? C1 EDO B 122 >ILE~B 41 28.84 54.12 58.66 28.14 54.01 59.94 28.49 54.07 59.30 3 0 11.72 -999 ? O1 EDO B 124 >LEU~B 42 31.53 49.29 57.23 32.36 47.34 57.59 31.94 48.32 57.41 3 0 9.27 -999 ? C1 EDO B 125 >ARG~B 43 35.84 53.90 52.69 36.61 56.43 54.24 36.23 55.16 53.46 2 0 11.99 -999 ? C1 EDO B 122 >SER~B 44 34.86 55.47 57.70 32.65 56.45 58.19 33.76 55.96 57.94 2 0 12.96 -999 ? O2 EDO B 122 >GLY~B 45 34.30 54.08 61.19 34.88 53.81 60.69 34.59 53.94 60.94 1 0 12.40 -999 ? O2 EDO B 124 >THR~B 46 37.05 51.50 61.00 36.26 49.85 59.92 36.66 50.68 60.46 2 0 10.94 -999 ? C2 EDO B 123 >SER~B 47 39.38 53.89 59.11 38.84 53.75 56.76 39.11 53.82 57.93 2 0 14.41 -999 ? O1 EDO B 122 >ILE~B 48 38.60 56.37 63.26 37.66 57.17 63.98 38.13 56.77 63.62 3 0 14.69 -999 ? O2 EDO B 124 >GLY~B 49 41.67 53.35 64.08 41.72 53.56 63.32 41.70 53.45 63.70 1 0 15.05 -999 ? O2 EDO B 124 >ALA~B 50 43.59 52.29 60.95 42.96 51.95 59.58 43.27 52.12 60.27 2 0 16.24 -999 ? O1 EDO A 127 >ASN~B 51 44.11 57.03 60.04 43.77 56.91 57.94 43.94 56.97 58.99 2 0 16.90 -999 ? O1 EDO A 127 >ILE~B 52 44.75 55.88 65.45 44.04 56.31 66.61 44.39 56.09 66.03 3 0 18.04 -999 ? O2 EDO B 124 >ARG~B 53 47.93 49.37 62.30 49.76 47.18 63.41 48.84 48.27 62.86 2 0 17.00 -999 ? C2 EDO A 123 >GLU~B 54 48.51 53.78 58.59 47.99 54.44 56.67 48.25 54.11 57.63 2 0 14.66 -999 ? O1 EDO A 127 >ALA~B 55 50.27 57.60 62.87 49.21 58.42 63.62 49.74 58.01 63.24 2 0 22.75 -999 ? O1 EDO A 127 >GLN.B 57 52.53 51.77 62.24 53.24 50.43 63.73 52.89 51.10 62.99 2 0 18.34 -999 ? O1 EDO A 124 >ALA.B 58 54.98 57.28 61.32 54.23 58.58 61.58 54.61 57.93 61.45 2 0 19.63 -999 ? O1 EDO A 124 >GLN.B 59 59.17 55.91 59.09 60.35 54.65 60.33 59.76 55.28 59.71 2 0 12.30 -999 ? O1 EDO A 124 >SER~B 60 58.33 61.73 60.84 57.27 62.49 58.79 57.80 62.11 59.82 2 0 19.45 -999 ? O1 EDO A 124 >ARG~B 61 56.23 67.64 64.75 53.90 69.36 63.68 55.07 68.50 64.21 2 0 27.69 -999 ? O1 EDO A 124 >ALA~B 62 54.61 65.55 59.29 55.31 66.03 58.03 54.96 65.79 58.66 2 0 23.34 -999 ? O1 EDO A 124 >ASP~B 63 54.50 60.73 58.37 55.67 60.97 56.58 55.09 60.85 57.48 2 0 19.37 -999 ? O1 EDO A 124 >PHE~B 64 52.47 61.73 64.80 51.22 61.53 67.28 51.84 61.63 66.04 3 0 24.58 -999 ? O1 EDO A 124 >ILE~B 65 50.63 66.16 62.06 50.09 66.68 63.25 50.36 66.42 62.65 3 0 27.13 -999 ? O1 EDO A 127 >ASN~B 66 49.82 63.49 57.36 48.70 62.90 55.61 49.26 63.20 56.49 2 0 19.73 -999 ? O1 EDO A 127 >LYS~B 67 47.68 60.45 59.64 48.83 57.33 55.38 48.25 58.89 57.51 2 0 15.50 -999 ? O1 EDO A 127 >LEU~B 68 46.57 62.44 63.96 47.25 61.28 65.66 46.91 61.86 64.81 3 0 23.66 -999 ? O2 EDO B 124 >ASN~B 69 44.98 65.56 59.72 45.34 67.26 60.91 45.16 66.41 60.32 2 0 26.13 -999 ? O1 EDO A 127 >ILE~B 70 43.86 60.73 57.41 44.31 60.19 56.15 44.08 60.46 56.78 3 0 18.34 -999 ? O1 EDO A 127 >ALA~B 71 41.70 59.87 61.34 42.50 59.44 62.56 42.10 59.66 61.95 2 0 19.65 -999 ? O2 EDO B 124 >LEU~B 72 40.55 64.35 62.76 39.77 65.86 64.09 40.16 65.10 63.42 3 0 21.92 -999 ? O1 EDO B 124 >LYS~B 73 38.45 63.41 58.85 37.55 61.42 54.29 38.00 62.42 56.57 2 0 15.21 -999 ? C1 EDO B 122 >GLU~B 74 39.05 58.42 57.92 38.05 57.79 56.14 38.55 58.10 57.03 2 0 14.70 -999 ? C1 EDO B 122 >ALA~B 75 35.66 60.50 62.50 36.39 61.01 63.78 36.02 60.75 63.14 2 0 16.54 -999 ? O1 EDO B 124 >ASN~B 76 34.46 64.82 60.61 35.17 66.00 62.26 34.82 65.41 61.43 2 0 20.46 -999 ? O1 EDO B 124 >GLU~B 77 32.71 60.40 55.73 33.79 59.41 54.23 33.25 59.90 54.98 2 0 12.01 -999 ? C1 EDO B 122 >THR~B 78 31.42 58.71 60.37 32.37 57.13 61.51 31.90 57.92 60.94 2 0 12.87 -999 ? O1 EDO B 124 >GLU~B 79 30.71 61.98 64.22 32.25 63.25 64.96 31.48 62.62 64.59 2 0 16.10 -999 ? O1 EDO B 124 >TYR~B 80 28.14 63.14 56.35 26.98 63.72 53.87 27.56 63.43 55.11 3 0 14.56 -999 ? O2 EDO B 122 >TRP~B 81 29.77 58.02 56.26 27.70 58.36 52.95 28.74 58.19 54.60 3 0 10.11 -999 ? O2 EDO B 122 >LEU~B 82 26.09 58.77 62.78 26.94 57.23 64.08 26.51 58.00 63.43 3 0 11.09 -999 ? O1 EDO B 124 >GLU~B 83 22.63 64.05 60.48 22.99 65.86 61.43 22.81 64.95 60.95 2 0 19.30 -999 ? O1 EDO B 124 >LEU~B 84 22.86 59.86 56.38 23.34 61.39 54.87 23.10 60.62 55.62 3 0 13.17 -999 ? O2 EDO B 122 >LEU~B 85 22.18 55.99 60.05 23.26 54.35 59.20 22.72 55.17 59.62 3 0 12.57 -999 ? O1 EDO B 124 >ILE~B 86 19.53 59.47 63.33 19.33 60.57 64.28 19.43 60.02 63.81 3 0 14.65 -999 ? O1 EDO B 124 >ARG~B 87 19.34 63.91 58.22 18.78 66.95 58.43 19.06 65.43 58.32 2 0 21.05 -999 ? O2 EDO B 122 >THR~B 88 16.28 57.74 57.56 17.96 57.43 56.26 17.12 57.58 56.91 2 0 12.38 -999 ? O1 EDO B 121 >GLU.B 89 13.20 57.49 60.83 11.09 57.59 60.83 12.15 57.54 60.83 2 0 15.81 -999 ? O1 EDO B 121 >TYR.B 90 18.17 52.51 58.15 16.98 51.78 55.73 17.58 52.14 56.94 3 0 8.24 -999 ? O1 EDO B 121 >ILE.B 91 20.41 54.10 64.25 21.75 54.53 63.73 21.08 54.31 63.99 3 0 9.78 -999 ? O1 EDO B 124 >THR~B 92 17.02 55.08 67.04 16.78 53.46 68.44 16.90 54.27 67.74 2 0 11.16 -999 ? O1 EDO B 124 >ARG~B 93 18.15 61.35 69.72 18.31 63.20 67.27 18.23 62.27 68.49 2 0 16.89 -999 ? O1 EDO B 124 >GLU~B 94 17.55 55.90 73.35 18.03 56.92 75.16 17.79 56.41 74.25 2 0 13.17 -999 ? O1 EDO B 124 >GLN~B 95 20.33 52.11 68.74 19.46 50.88 67.20 19.89 51.49 67.97 2 0 8.06 -999 ? O1 EDO B 124 >TYR~B 96 22.28 59.73 66.41 23.58 62.05 65.66 22.93 60.89 66.04 3 0 13.19 -999 ? O1 EDO B 124 >GLU~B 97 23.08 60.69 72.80 21.50 61.40 74.08 22.29 61.05 73.44 2 0 14.36 -999 ? O1 EDO B 124 >SER~B 98 25.47 56.36 72.00 25.87 54.14 72.81 25.67 55.25 72.40 2 0 6.25 -999 ? O1 EDO B 124 >ILE~B 99 27.11 55.11 67.58 27.09 54.07 66.60 27.10 54.59 67.09 3 0 6.31 -999 ? O1 EDO B 124 >ASN~B 100 26.85 60.49 67.90 27.57 62.30 67.10 27.21 61.39 67.50 2 0 13.73 -999 ? O1 EDO B 124 >ASN~B 101 28.51 59.58 73.16 26.91 60.82 73.76 27.71 60.20 73.46 2 0 12.68 -999 ? O1 EDO B 124 >ASP~B 102 31.73 55.96 71.01 31.12 54.95 72.72 31.42 55.45 71.87 2 0 8.06 -999 ? O1 EDO B 124 >SER~B 103 32.94 59.07 67.90 32.69 59.51 65.51 32.81 59.29 66.70 2 0 12.85 -999 ? O1 EDO B 124 >THR~B 104 33.04 62.55 69.42 31.00 63.26 69.62 32.02 62.91 69.52 2 0 15.01 -999 ? O1 EDO B 124 >GLU~B 105 35.84 59.72 74.18 35.27 58.16 75.52 35.56 58.94 74.85 2 0 13.69 -999 ? C1 EDO B 124 >ILE~B 106 37.46 59.02 68.73 37.72 57.77 68.14 37.59 58.39 68.44 3 0 14.33 -999 ? O2 EDO B 124 >ASN~B 107 36.11 64.29 67.58 35.10 63.68 65.80 35.60 63.99 66.69 2 0 17.42 -999 ? O1 EDO B 124 >LYS~B 108 38.37 65.36 71.08 33.46 67.12 71.81 35.91 66.24 71.44 2 0 19.56 -999 ? O1 EDO B 124 >LEU~B 109 41.26 61.54 72.10 40.99 60.51 73.99 41.13 61.02 73.04 3 0 18.75 -999 ? O2 EDO B 124 >LEU~B 110 41.87 63.03 67.00 41.91 61.07 66.10 41.89 62.05 66.55 3 0 20.04 -999 ? O2 EDO B 124 >ILE~B 111 41.11 68.04 68.58 40.15 69.04 68.14 40.63 68.54 68.36 3 0 24.08 -999 ? O1 EDO B 124 >SER~B 112 44.13 67.27 71.75 42.59 67.22 73.64 43.36 67.25 72.69 2 0 24.53 -999 ? O1 EDO B 124 >ILE~B 113 46.94 63.69 69.98 47.20 62.33 70.10 47.07 63.01 70.04 3 0 24.00 -999 ? O2 EDO B 124 >ILE~B 114 46.14 67.30 66.01 45.54 67.14 64.79 45.84 67.22 65.40 3 0 26.65 -999 ? O2 EDO B 124 >LYS~B 115 47.29 70.41 69.06 42.47 74.22 68.75 44.88 72.32 68.91 2 0 29.82 -999 ? O1 EDO B 124 >THR.B 116 50.05 69.27 71.42 50.36 67.56 72.65 50.21 68.41 72.03 2 0 29.66 -999 ? O2 EDO B 124 >ASP.C 7 54.53 48.06 17.53 54.40 48.44 15.47 54.47 48.25 16.50 2 0 -2.61 -999 ? CA CA C 121s >ASN.C 8 51.53 45.33 13.99 52.41 47.01 13.08 51.97 46.17 13.53 2 0 -3.04 -999 ? CA CA C 121s >VAL.C 9 51.61 41.92 16.82 52.75 40.13 16.32 52.18 41.02 16.57 3 0 8.48 -999 ? CA CA C 121 >VAL.C 10 51.62 42.95 20.50 52.61 44.26 21.96 52.11 43.61 21.23 3 0 9.86 -999 ? CA CA C 121 >ASP.C 12 46.89 41.36 17.07 45.52 39.76 16.77 46.20 40.56 16.92 2 0 13.35 -999 ? CA CA C 121 >LYS.C 13 47.89 39.76 21.14 50.17 35.29 18.82 49.03 37.53 19.98 2 0 14.94 -999 ? CA CA C 121 >SER.C 14 46.74 42.24 23.80 46.85 44.59 23.06 46.80 43.42 23.43 2 0 10.32 -999 ? C2 EDO C 122 >LEU.C 15 42.83 42.94 21.00 42.38 45.01 20.46 42.61 43.97 20.73 3 0 10.80 -999 ? C2 EDO C 122 >GLU.C 16 43.64 37.74 19.87 41.63 37.42 19.25 42.63 37.58 19.56 2 0 13.14 -999 ? O1 EDO C 123 >PHE.C 17 45.96 38.61 27.68 46.63 37.85 30.27 46.29 38.23 28.97 3 0 11.09 -999 ? O1 EDO C 123 >ALA.C 18 41.70 41.07 27.00 41.43 42.46 26.33 41.56 41.76 26.67 2 0 7.49 -999 ? C2 EDO C 122 >VAL.C 19 39.01 38.71 25.67 38.10 38.33 23.71 38.55 38.52 24.69 3 0 9.32 -999 ? O1 EDO C 123 >ARG.C 20 43.23 33.48 26.07 43.99 30.82 27.40 43.61 32.15 26.74 2 0 6.55 -999 ? O1 EDO C 123 >ILE.C 21 41.48 39.19 30.89 42.17 38.97 32.18 41.82 39.08 31.53 3 0 9.11 -999 ? O1 EDO C 123 >VAL.C 22 36.92 38.73 30.25 35.65 40.10 29.10 36.28 39.42 29.67 3 0 7.84 -999 ? CL CL D 122 >ASN.C 23 36.63 34.06 28.92 35.63 34.35 27.06 36.13 34.20 27.99 2 0 -5.16 -999 ? O1 EDO C 123s >LEU.C 24 39.76 34.65 33.30 41.04 33.78 34.86 40.40 34.21 34.08 3 0 4.87 -999 ? C2 EDO C 123 >TYR.C 25 35.37 39.29 35.46 33.76 40.77 37.14 34.56 40.03 36.30 3 0 8.31 -999 ? CL CL D 122 >LYS.C 26 33.06 35.40 34.10 30.43 34.97 28.81 31.74 35.18 31.45 2 0 4.50 -999 ? CL CL D 122 >PHE.C 27 36.11 30.15 35.45 36.91 27.84 36.82 36.51 29.00 36.14 3 0 4.76 -999 ? C2 EDO C 123 >LEU.C 28 36.75 34.40 38.76 38.83 33.94 38.83 37.79 34.17 38.80 3 0 7.93 -999 ? C2 EDO C 123 >VAL.C 29 32.46 35.33 39.35 31.93 37.45 39.10 32.20 36.39 39.23 3 0 9.48 -999 ? CL CL D 122 >ASN.C 30 29.35 32.92 36.53 28.80 34.81 35.74 29.07 33.87 36.14 2 0 6.26 -999 ? CL CL D 122 >GLU.C 31 32.28 27.31 38.01 32.89 26.08 36.41 32.58 26.69 37.21 2 0 8.28 -999 ? C1 EDO C 123 >GLN.C 32 35.94 29.57 40.28 36.19 27.52 40.85 36.06 28.54 40.57 2 0 3.93 -999 ? C1 EDO A 125 >LYS.C 33 31.78 33.00 43.25 27.20 31.53 41.07 29.49 32.26 42.16 2 0 11.02 -999 ? O1 EDO A 125 >GLU.C 34 37.53 34.77 44.01 38.11 36.78 43.66 37.82 35.78 43.84 2 0 9.21 -999 ? O1 EDO A 125 >PHE.C 35 32.10 38.28 44.03 29.94 36.61 43.63 31.02 37.45 43.83 3 0 10.04 -999 ? O1 EDO A 126 >VAL~C 36 37.67 40.45 44.73 38.13 40.87 46.87 37.90 40.66 45.80 3 0 9.97 -999 ? O1 EDO A 127 >MET?C 37 40.65 39.04 42.85 42.81 36.05 44.96 41.73 37.55 43.90 2 0 9.39 -999 ? C2 EDO A 125 >SER~C 38 38.49 38.69 39.73 36.20 38.61 40.57 37.35 38.65 40.15 2 0 11.81 -999 ? O1 EDO A 125 >GLN~C 40 41.95 43.35 42.57 42.76 45.23 43.06 42.35 44.29 42.82 2 0 -3.16 -999 ? C1 EDO A 127s >ILE~C 41 42.82 39.48 37.32 42.88 38.13 36.73 42.85 38.80 37.03 3 0 10.20 -999 ? C1 EDO A 127 >LEU~C 42 38.28 42.29 35.29 36.70 42.64 33.85 37.49 42.47 34.57 3 0 7.20 -999 ? O2 EDO C 122 >SER~C 44 44.85 44.82 34.95 45.60 42.81 36.22 45.23 43.81 35.59 2 0 7.73 -999 ? C2 EDO A 127 >GLY~C 45 44.42 42.21 32.20 44.08 42.97 32.18 44.25 42.59 32.19 1 0 7.08 -999 ? O2 EDO C 122 >THR~C 46 42.28 44.43 29.95 40.24 44.37 30.71 41.26 44.40 30.33 2 0 -3.88 -999 ? O2 EDO C 122s >SER~C 47 44.38 47.54 30.69 43.46 48.47 32.76 43.92 48.01 31.73 2 0 -2.74 -999 ? O1 EDO C 122s >ILE~C 48 47.81 44.51 28.85 48.63 43.33 29.10 48.22 43.92 28.98 3 0 8.80 -999 ? O1 EDO C 122 >GLY~C 49 45.67 46.50 25.52 45.68 47.02 26.16 45.67 46.76 25.84 1 0 7.20 -999 ? C2 EDO C 122 >ALA~C 50 44.23 49.88 26.48 43.35 50.16 27.70 43.79 50.02 27.09 2 0 -3.38 -999 ? O1 EDO C 122s >ASN~C 51 48.59 50.96 28.37 47.87 51.86 30.14 48.23 51.41 29.25 2 0 5.66 -999 ? O1 EDO C 122 >ILE~C 52 49.12 48.31 23.54 49.77 47.07 23.25 49.44 47.69 23.40 3 0 10.60 -999 ? O1 EDO C 122 >ARG~C 53 42.47 51.92 21.57 41.10 54.06 19.83 41.78 52.99 20.70 2 0 11.21 -999 ? C1 EDO C 122 >GLU~C 54 46.09 55.50 26.08 46.21 56.42 28.01 46.15 55.96 27.04 2 0 7.75 -999 ? O1 EDO C 122 >ALA~C 55 51.00 54.16 22.95 51.77 52.87 23.20 51.38 53.51 23.08 2 0 11.77 -999 ? CA CA C 121 >GLU~C 56 49.34 51.42 18.94 50.51 50.44 17.43 49.93 50.93 18.19 2 0 6.89 -999 ? CA CA C 121 >GLN~C 57 46.11 56.92 19.47 44.24 57.02 20.46 45.17 56.97 19.96 2 0 12.38 -999 ? C1 EDO C 122 >ALA.C 58 51.71 58.96 21.16 52.91 58.17 21.66 52.31 58.57 21.41 2 0 13.48 -999 ? CA CA C 121 >SER~C 60 56.50 61.38 20.75 56.37 62.07 23.11 56.43 61.73 21.93 2 0 17.28 -999 ? CA CA C 121 >ALA~C 62 59.15 59.11 24.49 59.53 60.51 24.98 59.34 59.81 24.74 2 0 17.76 -999 ? CA CA C 121 >PHE~C 64 55.72 54.29 21.23 55.79 51.74 20.15 55.76 53.02 20.69 3 0 9.13 -999 ? CA CA C 121 >ILE~C 65 59.28 54.34 25.33 59.95 53.07 24.97 59.61 53.70 25.15 3 0 14.06 -999 ? CA CA C 121 >ASN~C 66 56.08 56.77 28.89 57.92 57.53 29.68 57.00 57.15 29.29 2 0 17.09 -999 ? O1 EDO C 122 >LEU~C 68 55.29 50.37 25.60 54.71 49.90 23.55 55.00 50.14 24.58 3 0 11.74 -999 ? CA CA C 121 >ASN~C 69 56.87 51.71 30.65 57.85 51.04 32.44 57.36 51.38 31.54 2 0 14.54 -999 ? O2 EDO A 127 >ILE~C 70 51.48 52.29 31.55 50.72 53.42 32.02 51.10 52.86 31.78 3 0 9.01 -999 ? O1 EDO C 122 >ALA~C 71 51.24 48.16 29.54 51.34 48.04 28.01 51.29 48.10 28.77 2 0 9.59 -999 ? O1 EDO C 122 >LEU~C 72 55.63 46.49 30.71 57.20 45.04 30.86 56.42 45.77 30.78 3 0 14.61 -999 ? O2 EDO A 127 >LYS~C 73 53.21 47.11 34.45 49.96 50.44 36.99 51.59 48.78 35.72 2 0 6.03 -999 ? O2 EDO A 127 >GLU~C 74 48.36 48.04 33.22 47.19 48.33 34.98 47.78 48.18 34.10 2 0 6.49 -999 ? O1 EDO C 122 >ALA~C 75 51.01 42.61 32.37 51.98 42.50 31.20 51.49 42.56 31.79 2 0 12.28 -999 ? O1 EDO C 122 >ASN~C 76 54.14 43.29 36.01 55.58 42.70 37.48 54.86 42.99 36.74 2 0 10.86 -999 ? C2 EDO A 127 >GLU~C 77 48.51 44.05 39.22 47.18 45.64 39.45 47.84 44.85 39.33 2 0 -3.40 -999 ? O2 EDO A 127s >THR~C 78 48.04 40.41 35.88 46.99 40.54 33.96 47.51 40.47 34.92 2 0 10.23 -999 ? O2 EDO C 122 >GLU~C 79 52.06 37.65 34.15 53.35 38.84 32.98 52.70 38.25 33.57 2 0 14.10 -999 ? C2 EDO A 127 >TYR~C 80 50.39 39.81 42.22 49.62 39.90 44.91 50.00 39.85 43.56 3 0 7.81 -999 ? C2 EDO A 127 >TRP~C 81 45.99 41.30 39.70 45.02 41.23 43.51 45.51 41.26 41.61 3 0 5.57 -999 ? C1 EDO A 127 >LEU~C 82 47.81 34.57 36.65 46.71 34.83 34.77 47.26 34.70 35.71 3 0 10.30 -999 ? C2 EDO C 123 >GLU~C 83 52.12 33.01 41.46 54.06 33.83 41.78 53.09 33.42 41.62 2 0 14.96 -999 ? C2 EDO A 127 >LEU~C 84 47.17 35.40 43.84 46.76 35.90 45.90 46.97 35.65 44.87 3 0 11.28 -999 ? C1 EDO A 127 >LEU~C 85 43.96 32.83 40.44 42.44 34.39 40.22 43.20 33.61 40.33 3 0 8.91 -999 ? C2 EDO A 125 >ILE~C 86 47.61 28.74 39.92 47.80 27.94 39.81 47.71 28.34 39.86 3 0 10.29 -999 ? C2 EDO A 125 >ARG~C 87 51.28 28.82 44.79 52.63 29.83 47.36 51.96 29.32 46.07 2 0 14.05 -999 ? O2 EDO A 125 >THR~C 88 44.64 29.38 46.06 44.46 31.51 46.33 44.55 30.45 46.19 2 0 -6.91 -999 ? C2 EDO A 125s >GLU.C 89 44.03 25.03 45.24 43.74 23.59 46.75 43.89 24.31 45.99 2 0 -6.35 -999 ? O2 EDO A 125s >TYR.C 90 39.85 31.07 43.50 38.57 31.58 45.95 39.21 31.32 44.73 3 0 3.87 -999 ? C2 EDO A 125 >ILE.C 91 42.59 29.16 37.67 43.13 30.45 37.32 42.86 29.81 37.50 3 0 6.75 -999 ? C2 EDO C 123 >THR~C 92 43.45 24.78 37.46 42.04 23.93 36.02 42.74 24.36 36.74 2 0 7.34 -999 ? O2 EDO C 123 >ARG~C 93 50.25 24.36 36.41 52.11 25.63 38.51 51.18 24.99 37.46 2 0 14.88 -999 ? C2 EDO A 125 >GLU~C 94 44.53 23.06 30.88 42.93 21.78 30.24 43.73 22.42 30.56 2 0 8.11 -999 ? O2 EDO C 123 >GLN~C 95 41.49 27.02 33.57 39.93 27.34 35.01 40.71 27.18 34.29 2 0 -3.98 -999 ? O2 EDO C 123s >TYR~C 96 48.92 29.27 36.32 51.24 30.75 36.84 50.08 30.01 36.58 3 0 12.13 -999 ? C2 EDO C 123 >GLU~C 97 50.79 25.86 33.18 51.94 24.13 32.82 51.37 24.99 33.00 2 0 13.77 -999 ? O2 EDO C 123 >SER~C 98 47.40 28.68 29.19 45.52 28.48 27.66 46.46 28.58 28.42 2 0 7.47 -999 ? O2 EDO C 123 >ILE~C 99 45.50 32.64 31.31 44.23 33.10 31.70 44.87 32.87 31.50 3 0 6.71 -999 ? C2 EDO C 123 >ASN~C 100 50.55 32.26 33.12 52.28 33.25 33.87 51.41 32.75 33.49 2 0 13.96 -999 ? C2 EDO C 123 >ASN~C 101 51.73 30.50 28.07 52.74 28.92 29.07 52.23 29.71 28.57 2 0 13.86 -999 ? O2 EDO C 123 >ASP~C 102 48.29 34.35 26.52 47.64 32.82 25.21 47.96 33.58 25.87 2 0 10.95 -999 ? O1 EDO C 123 >SER~C 103 50.58 37.06 29.36 50.03 38.30 31.38 50.30 37.68 30.37 2 0 13.62 -999 ? O2 EDO C 122 >THR~C 104 54.28 36.40 29.39 54.55 34.60 30.56 54.42 35.50 29.97 2 0 16.46 -999 ? C2 EDO C 123 >GLU~C 105 53.60 35.99 23.17 52.25 34.90 21.93 52.93 35.45 22.55 2 0 16.20 -999 ? CA CA C 121 >ILE~C 106 51.70 40.46 26.29 50.42 41.03 26.16 51.06 40.74 26.22 3 0 13.69 -999 ? O1 EDO C 122 >ASN~C 107 56.20 39.98 29.59 55.00 40.21 31.31 55.60 40.10 30.45 2 0 15.33 -999 ? O2 EDO A 127 >LYS~C 108 58.51 39.67 26.02 58.48 35.39 22.15 58.50 37.53 24.09 2 0 15.97 -999 ? CA CA C 121 >LEU~C 109 55.97 41.46 22.32 55.61 39.82 20.91 55.79 40.64 21.61 3 0 11.38 -999 ? CA CA C 121 >LEU~C 110 55.87 45.07 26.33 53.77 45.54 26.29 54.82 45.30 26.31 3 0 13.59 -999 ? CA CA C 121 >ILE~C 111 60.84 43.44 27.47 61.28 42.90 28.62 61.06 43.17 28.04 3 0 16.84 -999 ? CA CA C 121 >SER~C 112 61.80 44.11 23.09 61.64 41.73 22.67 61.72 42.92 22.88 2 0 13.20 -999 ? CA CA C 121 >ILE~C 113 58.56 47.45 21.66 57.35 47.60 21.09 57.96 47.53 21.37 3 0 8.80 -999 ? CA CA C 121 >ILE~C 114 60.48 48.93 26.28 59.74 49.13 27.39 60.11 49.03 26.84 3 0 14.68 -999 ? CA CA C 121 >VAL~D 9 29.13 72.20 20.98 30.54 72.06 19.27 29.83 72.13 20.12 3 0 13.35 -999 ? CA CA D 121 >VAL~D 10 31.28 69.54 22.61 33.26 69.27 23.51 32.27 69.41 23.06 3 0 13.81 -999 ? CA CA D 121 >ASP~D 12 25.31 69.80 22.70 24.28 71.52 23.45 24.80 70.66 23.08 2 0 14.59 -999 ? CA CA D 121 >LYS~D 13 27.71 66.33 21.67 27.71 67.44 16.51 27.71 66.89 19.09 2 0 7.24 -999 ? CA CA D 121 >SER~D 14 29.28 64.60 24.69 29.95 66.23 26.40 29.62 65.42 25.55 2 0 14.06 -999 ? CA CA D 121 >LEU~D 15 25.02 65.55 26.98 23.43 65.38 28.51 24.22 65.46 27.74 3 0 13.53 -999 ? C2 EDO E 122 >GLU~D 16 23.18 65.02 22.05 23.35 66.37 20.46 23.26 65.70 21.25 2 0 9.26 -999 ? CA CA D 121 >PHE~D 17 29.51 59.72 22.62 31.12 57.49 22.24 30.32 58.61 22.43 3 0 9.58 -999 ? CA CA D 121 >ALA~D 18 26.52 59.50 26.63 26.52 60.43 27.84 26.52 59.97 27.23 2 0 13.95 -999 ? C2 EDO D 123 >VAL~D 19 22.91 58.80 25.69 21.12 60.06 25.50 22.02 59.43 25.60 3 0 10.96 -999 ? C2 EDO D 123 >ARG~D 20 24.48 58.06 19.25 24.82 56.05 16.95 24.65 57.06 18.10 2 0 5.95 -999 ? CA CA D 121 >ILE~D 21 27.60 55.30 25.77 28.80 54.44 25.42 28.20 54.87 25.59 3 0 12.82 -999 ? C1 EDO E 123 >VAL~D 22 23.54 54.04 27.42 22.58 55.13 29.03 23.06 54.59 28.23 3 0 8.20 -999 ? C1 EDO E 123 >ASN~D 23 20.95 53.65 23.33 19.39 54.99 23.82 20.17 54.32 23.58 2 0 8.10 -999 ? O2 EDO D 123 >LEU~D 24 25.70 50.92 23.01 27.15 49.66 22.05 26.42 50.29 22.53 3 0 12.02 -999 ? C2 EDO E 123 >TYR~D 25 24.54 49.56 29.59 24.05 48.28 31.95 24.29 48.92 30.77 3 0 -4.83 -999 ? O1 EDO E 123s >LYS~D 26 20.83 48.52 27.11 17.07 53.51 28.41 18.95 51.01 27.76 2 0 -2.94 -999 ? O2 EDO D 123s >PHE~D 27 22.05 45.92 21.59 22.59 43.83 19.82 22.32 44.88 20.71 3 0 11.88 -999 ? C2 EDO E 123 >LEU~D 28 25.50 45.14 25.63 27.12 45.47 24.22 26.31 45.31 24.92 3 0 9.18 -999 ? CL CL D 122 >VAL~D 29 22.48 43.70 28.61 22.57 44.65 30.57 22.53 44.18 29.59 3 0 5.60 -999 ? C2 EDO E 123 >ASN~D 30 17.89 44.29 27.15 17.67 45.64 28.76 17.78 44.97 27.95 2 0 3.84 -999 ? O2 EDO E 123 >GLU~D 31 18.37 43.38 22.83 16.42 42.67 23.25 17.40 43.03 23.04 2 0 10.02 -999 ? O2 EDO E 123 >GLN.D 32 24.33 41.19 22.06 24.53 39.66 20.59 24.43 40.43 21.32 2 0 10.98 -999 ? CL CL D 122 >LYS.D 33 23.05 39.27 27.77 17.63 38.97 28.18 20.34 39.12 27.98 2 0 9.75 -999 ? C2 EDO E 123 >GLU.D 34 28.77 41.06 26.74 29.79 42.41 28.00 29.28 41.74 27.37 2 0 4.87 -999 ? CL CL D 122 >PHE.D 35 25.36 40.67 32.21 22.88 39.61 31.58 24.12 40.14 31.90 3 0 -4.84 -999 ? CL CL D 122s >VAL~D 36 31.08 42.77 31.66 32.45 41.21 32.20 31.76 41.99 31.93 3 0 4.83 -999 ? CL CL D 122 >MET?D 37 32.22 44.85 28.71 34.23 42.69 25.59 33.22 43.77 27.15 2 0 8.70 -999 ? CL CL D 122 >SER~D 38 28.87 46.63 28.63 27.39 45.08 29.88 28.13 45.85 29.26 2 0 6.66 -999 ? CL CL D 122 >LYS~D 39 29.40 48.00 32.19 26.56 44.10 36.32 27.98 46.05 34.25 2 0 7.71 -999 ? O1 EDO E 123 >GLN~D 40 34.47 46.99 31.79 35.35 47.69 33.61 34.91 47.34 32.70 2 0 5.72 -999 ? O2 EDO C 122 >ILE~D 41 31.67 50.47 26.83 31.03 50.49 25.50 31.35 50.48 26.16 3 0 10.33 -999 ? C2 EDO C 122 >LEU~D 42 27.97 51.67 30.92 26.03 52.57 31.53 27.00 52.12 31.23 3 0 8.08 -999 ? O1 EDO E 123 >ARG~D 43 34.03 53.58 35.35 36.02 55.07 33.53 35.03 54.33 34.44 2 0 7.71 -999 ? C1 EDO C 122 >SER~D 44 34.02 55.23 30.20 34.45 53.62 28.39 34.23 54.43 29.30 2 0 7.77 -999 ? C1 EDO C 122 >GLY~D 45 31.56 56.48 27.56 31.48 56.63 28.35 31.52 56.56 27.95 1 0 11.78 -999 ? C1 EDO C 122 >THR~D 46 29.37 58.47 29.95 28.05 57.07 30.97 28.71 57.77 30.46 2 0 12.01 -999 ? C1 EDO E 123 >SER~D 47 32.40 59.81 31.84 32.87 58.24 33.63 32.63 59.02 32.74 2 0 11.95 -999 ? C1 EDO C 122 >ILE~D 48 33.44 61.37 27.26 33.81 60.93 26.04 33.62 61.15 26.65 3 0 13.75 -999 ? C1 EDO C 122 >GLY~D 49 30.71 64.25 29.24 31.16 63.90 29.82 30.93 64.08 29.53 1 0 16.28 -999 ? CA CA D 121 >ALA~D 50 31.18 64.27 33.00 31.27 63.04 33.92 31.22 63.66 33.46 2 0 16.53 -999 ? C1 EDO C 122 >ASN~D 51 35.96 64.56 32.15 36.59 63.22 33.65 36.27 63.89 32.90 2 0 14.11 -999 ? C1 EDO C 122 >ILE~D 52 33.21 67.71 28.59 33.13 67.69 27.20 33.17 67.70 27.90 3 0 16.95 -999 ? CA CA D 121 >ARG~D 53 27.88 69.72 33.61 25.04 69.12 32.73 26.46 69.42 33.17 2 0 10.58 -999 ? C2 EDO E 122 >GLU~D 54 34.88 68.32 37.06 34.87 66.30 37.67 34.87 67.31 37.37 2 0 17.98 -999 ? C1 EDO B 122 >ALA~D 55 36.32 71.34 32.50 36.67 70.78 31.13 36.50 71.06 31.81 2 0 21.00 -999 ? C1 EDO C 122 >ALA.D 58 37.28 74.89 36.02 38.32 74.33 35.06 37.80 74.61 35.54 2 0 23.30 -999 ? C1 EDO E 122 >SER~D 60 42.08 77.85 35.98 43.40 76.12 37.06 42.74 76.99 36.52 2 0 26.54 -999 ? O1 EDO C 122 >ALA~D 62 45.60 74.09 33.75 46.70 74.15 34.79 46.15 74.12 34.27 2 0 24.52 -999 ? O1 EDO C 122 >ASP~D 63 41.72 73.26 36.56 40.28 71.98 37.48 41.00 72.62 37.02 2 0 22.74 -999 ? O1 EDO C 122 >PHE~D 64 39.70 74.43 30.25 38.33 74.43 27.83 39.01 74.43 29.04 3 0 23.86 -999 ? CA CA D 121 >ILE~D 65 44.49 71.92 29.66 44.30 72.05 28.26 44.39 71.98 28.96 3 0 21.85 -999 ? O1 EDO C 122 >ASN~D 66 43.98 68.82 34.21 43.93 67.00 35.33 43.96 67.91 34.77 2 0 17.32 -999 ? O1 EDO C 122 >LYS~D 67 39.91 67.69 32.78 38.50 65.93 37.07 39.21 66.81 34.92 2 0 17.22 -999 ? C1 EDO C 122 >LEU~D 68 39.76 68.98 28.02 38.17 70.40 27.61 38.96 69.69 27.81 3 0 19.70 -999 ? C1 EDO C 122 >ASN~D 69 44.02 65.70 29.42 45.18 66.92 28.08 44.60 66.31 28.75 2 0 17.08 -999 ? O1 EDO C 122 >ILE~D 70 40.36 63.28 32.66 40.43 63.12 34.03 40.39 63.20 33.35 3 0 13.28 -999 ? C1 EDO C 122 >ALA~D 71 37.77 63.22 28.84 37.01 64.51 28.40 37.39 63.87 28.62 2 0 14.96 -999 ? C1 EDO C 122 >LEU~D 72 41.23 63.18 25.49 41.52 63.90 23.48 41.38 63.54 24.49 3 0 14.51 -999 ? C1 EDO C 122 >GLU~D 74 37.14 59.06 30.99 37.04 57.32 32.17 37.09 58.19 31.58 2 0 8.35 -999 ? C1 EDO C 122 >ALA~D 75 37.19 58.52 24.92 37.35 59.85 24.09 37.27 59.18 24.51 2 0 12.07 -999 ? C1 EDO C 122 >ASN~D 76 41.59 56.77 24.16 42.08 58.29 22.69 41.83 57.53 23.43 2 0 11.14 -999 ? C1 EDO C 122 >GLU~D 77 38.36 52.64 28.82 38.35 52.49 30.91 38.35 52.57 29.87 2 0 -3.63 -999 ? C1 EDO C 122s >THR~D 78 35.54 53.84 25.14 33.86 55.23 25.37 34.70 54.53 25.26 2 0 10.15 -999 ? C1 EDO C 122 >GLU~D 79 37.15 55.47 20.47 38.21 56.79 19.25 37.68 56.13 19.86 2 0 13.23 -999 ? C1 EDO C 122 >TYR~D 80 40.61 49.20 24.76 41.84 46.83 25.62 41.23 48.01 25.19 3 0 5.10 -999 ? C2 EDO C 122 >TRP~D 81 35.98 50.13 27.78 37.15 46.59 29.01 36.57 48.36 28.40 3 0 -4.55 -999 ? C2 EDO C 122s >LEU~D 82 33.95 50.48 20.34 32.13 51.64 20.12 33.04 51.06 20.23 3 0 12.77 -999 ? C2 EDO C 122 >GLU~D 83 39.10 48.81 18.61 41.12 49.45 18.92 40.11 49.13 18.77 2 0 11.29 -999 ? C2 EDO C 122 >LEU~D 84 36.96 44.47 23.33 38.88 44.14 24.22 37.92 44.31 23.78 3 0 8.34 -999 ? C2 EDO C 122 >LEU~D 85 31.92 45.53 21.68 31.00 45.83 23.61 31.46 45.68 22.65 3 0 11.16 -999 ? CL CL D 122 >ILE~D 86 33.44 45.31 16.47 34.00 45.83 15.26 33.72 45.57 15.86 3 0 16.28 -999 ? C2 EDO C 122 >ARG~D 87 39.59 43.36 18.14 41.97 41.61 17.26 40.78 42.49 17.70 2 0 14.87 -999 ? C2 EDO C 122 >THR~D 88 33.95 39.51 19.90 34.26 40.25 21.93 34.10 39.88 20.91 2 0 10.64 -999 ? CL CL D 122 >GLU.D 89 31.97 38.49 15.90 32.02 36.60 14.93 31.99 37.54 15.42 2 0 16.31 -999 ? CL CL D 122 >TYR.D 90 29.10 40.72 22.62 29.30 38.53 24.38 29.20 39.62 23.50 3 0 7.35 -999 ? CL CL D 122 >ILE.D 91 28.46 45.92 18.46 29.23 46.85 19.34 28.84 46.38 18.90 3 0 14.19 -999 ? CL CL D 122 >THR~D 92 27.66 44.82 14.23 25.59 45.19 13.85 26.63 45.01 14.04 2 0 15.63 -999 ? CA CA D 121 >ARG~D 93 32.36 46.99 9.14 34.78 47.71 10.93 33.57 47.35 10.04 2 0 -15.68 -999 ? CA CA D 121s >GLU~D 94 25.48 48.63 9.66 26.09 46.63 9.13 25.79 47.63 9.39 2 0 14.93 -999 ? CA CA D 121 >GLN~D 95 24.99 48.37 16.44 24.58 46.78 17.79 24.78 47.57 17.11 2 0 14.70 -999 ? CA CA D 121 >TYR~D 96 33.04 49.37 15.22 35.76 49.95 15.43 34.40 49.66 15.32 3 0 13.64 -999 ? CA CA D 121 >GLU~D 97 31.65 51.47 10.66 31.46 51.15 8.56 31.56 51.31 9.61 2 0 12.01 -999 ? CA CA D 121 >SER~D 98 27.96 54.78 13.98 25.69 55.46 14.50 26.83 55.12 14.24 2 0 5.46 -999 ? CA CA D 121 >ILE~D 99 29.16 53.99 18.63 28.48 53.40 19.73 28.82 53.70 19.18 3 0 9.13 -999 ? CA CA D 121 >ASN~D 100 33.87 54.51 15.70 35.04 53.39 17.10 34.46 53.95 16.40 2 0 11.65 -999 ? CA CA D 121 >ASN~D 101 30.77 58.34 12.94 31.19 57.21 11.16 30.98 57.77 12.05 2 0 6.38 -999 ? CA CA D 121 >ASP~D 102 29.19 59.77 17.74 27.42 60.03 16.63 28.30 59.90 17.19 2 0 -2.97 -999 ? CA CA D 121s >SER~D 103 33.44 59.53 19.17 34.42 57.29 18.83 33.93 58.41 19.00 2 0 9.87 -999 ? CA CA D 121 >THR~D 104 35.80 60.76 16.41 36.51 59.95 14.54 36.15 60.35 15.47 2 0 9.92 -999 ? CA CA D 121 >GLU~D 105 31.77 65.44 15.93 29.69 65.44 15.42 30.73 65.44 15.67 2 0 5.78 -999 ? CA CA D 121 >ILE~D 106 33.59 63.69 21.11 32.72 63.44 22.19 33.16 63.57 21.65 3 0 10.52 -999 ? CA CA D 121 >ASN~D 107 38.63 62.46 19.30 38.00 60.68 20.22 38.32 61.57 19.76 2 0 13.02 -999 ? CA CA D 121 >LYS~D 108 38.53 66.29 17.18 37.48 63.93 11.46 38.01 65.11 14.32 2 0 11.53 -999 ? CA CA D 121 >LEU~D 109 35.16 68.85 19.58 33.42 69.44 18.42 34.29 69.15 19.00 3 0 12.44 -999 ? CA CA D 121 >LEU~D 110 38.57 66.84 23.19 37.12 66.19 24.70 37.84 66.52 23.94 3 0 16.12 -999 ? CA CA D 121 >ILE~D 111 42.41 67.17 19.59 43.20 66.17 19.12 42.81 66.67 19.36 3 0 18.05 -999 ? CA CA D 121 >SER~D 112 41.03 71.51 18.97 39.91 72.94 17.36 40.47 72.23 18.17 2 0 18.33 -999 ? CA CA D 121 >ILE~D 113 38.90 72.56 23.26 37.65 72.72 23.86 38.28 72.64 23.56 3 0 19.23 -999 ? CA CA D 121 >ILE~D 114 43.47 69.99 24.38 43.62 68.89 25.19 43.54 69.44 24.78 3 0 20.10 -999 ? C1 EDO C 122 >VAL~E 9 21.19 76.33 55.98 19.86 77.92 55.31 20.53 77.12 55.64 3 0 19.87 -999 ? O2 EDO E 122 >VAL~E 10 23.20 74.77 53.20 25.07 75.10 52.09 24.14 74.93 52.65 3 0 18.06 -999 ? O2 EDO E 122 >ASP~E 12 19.78 71.77 57.15 19.91 71.74 59.27 19.84 71.75 58.21 2 0 22.29 -999 ? O2 EDO E 122 >LYS~E 13 19.98 71.12 52.75 15.68 74.23 52.66 17.83 72.68 52.70 2 0 15.46 -999 ? O2 EDO E 122 >SER~E 14 23.02 68.98 51.86 24.93 69.47 53.25 23.97 69.23 52.55 2 0 18.65 -999 ? O2 EDO E 122 >LEU~E 15 21.91 66.54 55.95 23.39 66.39 57.50 22.65 66.47 56.72 3 0 18.57 -999 ? O2 EDO B 122 >GLU~E 16 17.09 67.84 54.44 15.64 69.35 54.20 16.37 68.59 54.32 2 0 16.77 -999 ? O2 EDO E 122 >PHE~E 17 20.85 66.77 47.44 21.20 66.18 44.76 21.02 66.48 46.10 3 0 11.44 -999 ? O2 EDO E 122 >ALA~E 18 22.29 63.11 50.58 23.34 63.13 51.69 22.82 63.12 51.14 2 0 13.48 -999 ? O2 EDO B 122 >VAL~E 19 19.24 61.14 51.81 17.98 61.14 53.61 18.61 61.14 52.71 3 0 14.29 -999 ? O2 EDO B 122 >ARG~E 20 15.30 64.82 47.80 13.22 65.05 45.59 14.26 64.94 46.70 2 0 10.24 -999 ? O2 EDO E 122 >ILE~E 21 21.96 61.26 46.59 22.29 61.45 45.13 22.12 61.36 45.86 3 0 11.49 -999 ? C2 EDO B 122 >VAL~E 22 20.90 57.34 48.77 21.60 56.79 50.76 21.25 57.07 49.77 3 0 8.85 -999 ? O2 EDO B 122 >ASN~E 23 16.09 57.29 48.57 15.82 56.94 50.67 15.95 57.12 49.62 2 0 10.60 -999 ? C1 EDO B 121 >LEU~E 24 18.25 58.62 43.63 18.22 59.08 41.48 18.24 58.85 42.56 3 0 12.58 -999 ? C1 EDO D 123 >TYR~E 25 22.88 53.85 44.99 24.54 51.62 44.60 23.71 52.73 44.79 3 0 -4.40 -999 ? C2 EDO B 122s >LYS~E 26 18.57 52.14 45.79 19.10 52.19 52.17 18.83 52.16 48.98 2 0 6.29 -999 ? C1 EDO B 121 >PHE~E 27 14.32 54.21 41.74 12.71 54.28 39.49 13.52 54.25 40.61 3 0 8.64 -999 ? C1 EDO D 123 >LEU~E 28 19.44 53.67 40.07 19.24 55.58 39.07 19.34 54.62 39.57 3 0 8.62 -999 ? C1 EDO D 123 >VAL~E 29 20.03 49.47 41.55 21.82 49.08 42.74 20.93 49.28 42.15 3 0 8.09 -999 ? C2 EDO B 122 >ASN~E 30 16.58 47.53 44.26 18.22 47.38 45.62 17.40 47.45 44.94 2 0 3.90 -999 ? C2 EDO B 121 >GLU~E 31 12.84 49.76 42.24 11.84 47.97 42.77 12.34 48.87 42.50 2 0 7.14 -999 ? O2 EDO B 121 >GLN.E 32 15.30 52.18 37.34 13.63 52.04 36.03 14.46 52.11 36.69 2 0 -3.65 -999 ? O1 EDO D 123s >GLU.E 34 21.83 52.14 35.34 23.63 52.86 36.17 22.73 52.50 35.76 2 0 6.38 -999 ? O1 EDO E 123 >PHE.E 35 24.34 47.34 38.78 22.34 45.42 39.09 23.34 46.38 38.94 3 0 6.29 -999 ? O1 EDO E 123 >VAL~E 36 27.30 52.18 37.03 28.49 51.57 35.29 27.90 51.88 36.16 3 0 8.78 -999 ? O1 EDO E 123 >MET?E 37 25.79 55.66 36.71 23.94 56.58 32.97 24.87 56.12 34.84 2 0 8.94 -999 ? C1 EDO E 123 >SER~E 38 24.05 54.97 40.01 23.95 52.53 40.14 24.00 53.75 40.08 2 0 7.41 -999 ? C2 EDO B 122 >LYS~E 39 27.44 54.39 41.70 32.69 50.93 42.40 30.07 52.66 42.05 2 0 4.70 -999 ? O1 EDO B 122 >GLN~E 40 29.70 57.10 37.83 31.73 57.02 38.48 30.72 57.06 38.15 2 0 9.92 -999 ? C1 EDO B 122 >ILE~E 41 24.46 59.94 40.73 23.01 60.20 40.74 23.73 60.07 40.73 3 0 11.23 -999 ? C2 EDO B 122 >LEU~E 42 25.90 56.60 45.14 25.59 55.69 47.12 25.74 56.14 46.13 3 0 -5.24 -999 ? C2 EDO B 122s >ARG~E 43 33.02 59.20 44.12 32.89 62.21 43.64 32.96 60.70 43.88 2 0 11.52 -999 ? C1 EDO B 122 >SER~E 44 28.98 62.78 43.88 27.49 62.82 41.92 28.23 62.80 42.90 2 0 12.00 -999 ? C1 EDO B 122 >GLY~E 45 25.61 63.38 45.52 26.25 63.12 45.93 25.93 63.25 45.73 1 0 12.08 -999 ? C1 EDO B 122 >THR~E 46 26.64 62.33 49.04 26.53 60.16 49.15 26.59 61.24 49.09 2 0 9.13 -999 ? C1 EDO B 122 >SER~E 47 30.08 63.93 48.71 31.57 62.28 47.73 30.83 63.11 48.22 2 0 10.94 -999 ? C1 EDO B 122 >ILE~E 48 27.12 67.78 47.98 26.25 68.40 47.08 26.68 68.09 47.53 3 0 15.65 -999 ? O2 EDO E 122 >GLY~E 49 27.44 67.23 52.26 28.14 66.94 51.94 27.79 67.08 52.10 1 0 16.59 -999 ? C1 EDO B 122 >ALA~E 50 30.65 65.51 53.31 31.22 64.22 52.69 30.93 64.86 53.00 2 0 14.15 -999 ? C1 EDO B 122 >ASN~E 51 33.00 68.64 50.41 34.41 67.31 49.56 33.71 67.97 49.99 2 0 16.81 -999 ? C1 EDO B 122 >ILE~E 52 28.99 71.22 53.17 27.81 71.92 52.73 28.40 71.57 52.95 3 0 20.42 -999 ? O2 EDO E 122 >ARG~E 53 30.67 66.11 58.75 28.17 65.80 60.52 29.42 65.95 59.63 2 0 19.31 -999 ? O1 EDO B 124 >GLU~E 54 35.85 67.16 55.15 37.00 66.20 53.64 36.43 66.68 54.39 2 0 18.09 -999 ? C1 EDO B 122 >ALA~E 55 34.70 73.05 55.17 33.65 73.65 54.23 34.17 73.35 54.70 2 0 23.73 -999 ? C1 EDO B 122 >GLU~E 56 30.70 74.13 58.74 29.04 73.68 59.98 29.87 73.91 59.36 2 0 25.79 -999 ? C1 EDO B 122 >GLN~E 57 35.25 70.10 60.77 34.97 70.41 62.86 35.11 70.25 61.82 2 0 24.03 -999 ? O1 EDO B 124 >ALA.E 58 38.94 74.13 57.95 38.63 74.81 56.60 38.78 74.47 57.27 2 0 27.03 -999 ? C1 EDO B 122 >GLN.E 59 42.95 74.14 61.17 41.86 74.86 62.86 42.41 74.50 62.02 2 0 30.80 -999 ? O1 EDO B 124 >SER~E 60 42.07 78.74 57.02 43.11 77.61 55.15 42.59 78.17 56.09 2 0 30.78 -999 ? C1 EDO B 122 >ARG~E 61 38.66 84.21 53.41 37.39 86.03 51.26 38.02 85.12 52.34 2 0 30.19 -999 ? O2 EDO E 122 >ALA~E 62 41.59 79.25 51.76 43.10 79.29 51.52 42.35 79.27 51.64 2 0 31.42 -999 ? C1 EDO B 122 >ASP~E 63 41.56 74.99 54.08 41.09 72.93 54.17 41.32 73.96 54.12 2 0 25.65 -999 ? C1 EDO B 122 >PHE~E 64 35.39 78.09 54.68 32.69 78.75 54.79 34.04 78.42 54.74 3 0 26.67 -999 ? O2 EDO E 122 >ILE~E 65 37.37 79.22 49.67 36.21 80.06 49.28 36.79 79.64 49.47 3 0 26.25 -999 ? O2 EDO E 122 >ASN~E 66 40.00 74.52 48.98 41.54 75.89 48.40 40.77 75.21 48.69 2 0 27.33 -999 ? C1 EDO B 122 >LYS~E 67 36.27 72.48 50.38 40.17 70.44 53.20 38.22 71.46 51.79 2 0 22.87 -999 ? C1 EDO B 122 >LEU~E 68 32.71 75.83 49.84 31.67 76.14 51.72 32.19 75.98 50.78 3 0 22.23 -999 ? O2 EDO E 122 >ASN~E 69 35.74 75.21 45.26 35.41 77.26 44.73 35.58 76.24 44.99 2 0 22.48 -999 ? O2 EDO E 122 >ILE~E 70 35.75 69.90 46.78 36.86 69.02 47.05 36.31 69.46 46.92 3 0 19.21 -999 ? C1 EDO B 122 >ALA~E 71 31.24 70.52 47.15 30.67 71.15 48.42 30.96 70.83 47.79 2 0 19.06 -999 ? O2 EDO E 122 >LEU~E 72 30.67 74.17 44.03 29.62 75.64 42.84 30.15 74.91 43.44 3 0 16.68 -999 ? O2 EDO E 122 >LYS~E 73 32.08 70.50 41.81 35.15 66.18 41.35 33.62 68.34 41.58 2 0 16.51 -999 ? C1 EDO B 122 >GLU~E 74 31.81 66.56 45.11 32.62 64.82 44.29 32.21 65.69 44.70 2 0 13.74 -999 ? C1 EDO B 122 >ALA~E 75 26.92 69.29 42.87 26.58 70.67 43.49 26.75 69.98 43.18 2 0 13.02 -999 ? O2 EDO E 122 >ASN~E 76 28.77 70.89 38.71 28.32 72.99 38.85 28.55 71.94 38.78 2 0 13.50 -999 ? O2 EDO E 122 >GLU~E 77 29.85 64.19 38.67 31.33 62.89 39.44 30.59 63.54 39.06 2 0 13.34 -999 ? C1 EDO B 122 >THR~E 78 25.47 65.25 40.30 24.87 65.01 42.40 25.17 65.13 41.35 2 0 12.56 -999 ? O2 EDO E 122 >GLU~E 79 22.94 69.43 39.28 23.85 71.13 40.18 23.40 70.28 39.73 2 0 9.22 -999 ? O2 EDO E 122 >TYR~E 80 27.06 64.88 33.52 27.64 63.18 31.39 27.35 64.03 32.45 3 0 14.52 -999 ? C2 EDO E 122 >TRP~E 81 27.14 61.84 37.95 28.38 59.58 35.00 27.76 60.71 36.47 3 0 13.39 -999 ? C1 EDO B 122 >LEU~E 82 20.20 64.64 37.68 19.69 64.43 39.79 19.94 64.53 38.73 3 0 8.30 -999 ? O2 EDO E 122 >GLU~E 83 20.75 66.52 31.28 21.58 68.31 30.51 21.17 67.41 30.90 2 0 8.93 -999 ? C2 EDO E 122 >LEU~E 84 23.15 61.21 31.89 24.11 59.95 30.45 23.63 60.58 31.17 3 0 11.37 -999 ? C2 EDO D 123 >LEU~E 85 19.37 59.60 35.30 20.59 58.23 36.56 19.98 58.92 35.93 3 0 9.01 -999 ? C2 EDO D 123 >ILE~E 86 15.69 62.97 32.98 14.95 63.13 32.72 15.32 63.05 32.85 3 0 8.69 -999 ? C2 EDO E 122 >ARG~E 87 17.77 64.32 27.43 19.52 64.44 24.87 18.64 64.38 26.15 2 0 13.62 -999 ? CA CA D 121 >THR~E 88 17.82 57.75 29.20 19.92 57.57 29.72 18.87 57.66 29.46 2 0 -6.78 -999 ? C2 EDO D 123s >GLU.E 89 13.29 57.32 28.68 12.60 56.33 26.94 12.95 56.83 27.81 2 0 -5.86 -999 ? O2 EDO D 123s >TYR.E 90 18.00 54.63 33.91 19.23 52.58 32.53 18.61 53.60 33.22 3 0 3.82 -999 ? C1 EDO D 123s >ILE.E 91 14.71 59.44 37.07 15.98 60.08 37.56 15.34 59.76 37.31 3 0 9.20 -999 ? C1 EDO D 123 >THR~E 92 10.71 60.44 35.29 9.19 59.86 36.71 9.95 60.15 36.00 2 0 7.88 -999 ? C2 EDO E 121 >ARG~E 93 11.06 66.81 32.69 12.56 67.05 30.02 11.81 66.93 31.35 2 0 -7.08 -999 ? O1 EDO E 121s >GLU~E 94 7.06 64.62 39.53 4.97 64.78 39.64 6.01 64.70 39.59 2 0 5.23 -999 ? O2 EDO E 121 >GLN~E 95 11.27 60.26 40.12 12.15 58.32 39.67 11.71 59.29 39.90 2 0 10.10 -999 ? C1 EDO D 123 >TYR~E 96 15.46 65.72 35.70 17.34 67.58 34.82 16.40 66.65 35.26 3 0 -4.69 -999 ? C2 EDO E 122s >GLU~E 97 11.70 68.92 36.24 9.92 69.67 35.30 10.81 69.29 35.77 2 0 3.15 -999 ? O1 EDO E 121s >SER~E 98 12.35 67.52 42.04 11.46 66.49 44.05 11.91 67.00 43.04 2 0 8.75 -999 ? O2 EDO E 122 >ILE~E 99 16.35 64.73 42.32 16.73 63.36 42.61 16.54 64.05 42.47 3 0 8.74 -999 ? O2 EDO E 122 >ASN~E 100 17.44 68.69 38.78 18.94 69.90 37.84 18.19 69.30 38.31 2 0 -4.11 -999 ? O2 EDO E 122s >ASN~E 101 14.35 71.77 42.16 13.22 72.36 40.42 13.78 72.06 41.29 2 0 -3.63 -999 ? O2 EDO E 122s >ASP~E 102 16.96 69.16 46.03 15.00 69.20 46.83 15.98 69.18 46.43 2 0 9.49 -999 ? O2 EDO E 122 >SER~E 103 20.79 69.89 43.82 22.49 68.62 42.58 21.64 69.25 43.20 2 0 9.36 -999 ? O2 EDO E 122 >THR~E 104 20.92 73.27 42.04 19.62 73.18 40.26 20.27 73.22 41.15 2 0 5.74 -999 ? O2 EDO E 122 >GLU~E 105 18.47 75.45 47.38 16.88 74.97 48.68 17.68 75.21 48.03 2 0 11.94 -999 ? O2 EDO E 122 >ILE~E 106 23.24 72.36 47.11 23.49 71.26 47.95 23.37 71.81 47.53 3 0 13.04 -999 ? O2 EDO E 122 >ASN~E 107 24.76 75.26 42.38 25.12 73.36 41.46 24.94 74.31 41.92 2 0 11.06 -999 ? O2 EDO E 122 >LYS~E 108 23.32 78.66 44.48 17.64 78.12 42.02 20.48 78.39 43.25 2 0 8.73 -999 ? O2 EDO E 122 >LEU~E 109 23.14 77.75 49.21 21.04 77.90 49.87 22.09 77.83 49.54 3 0 15.47 -999 ? O2 EDO E 122 >LEU~E 110 28.00 76.32 47.24 28.20 74.42 48.30 28.10 75.37 47.77 3 0 17.15 -999 ? O2 EDO E 122 >ILE~E 111 27.66 80.35 43.89 27.63 80.25 42.51 27.64 80.30 43.20 3 0 16.59 -999 ? C1 EDO E 122 >SER~E 112 26.65 82.96 47.50 24.35 83.28 46.89 25.50 83.12 47.19 2 0 17.97 -999 ? O2 EDO E 122 >ILE~E 113 28.91 80.54 51.14 28.67 79.68 52.15 28.79 80.11 51.64 3 0 21.67 -999 ? O2 EDO E 122 >ILE~E 114 32.27 80.63 47.17 32.86 79.50 46.58 32.56 80.07 46.87 3 0 21.80 -999 ? O2 EDO E 122 >LYS~E 115 31.62 84.79 46.16 35.70 83.24 43.06 33.66 84.02 44.61 2 0 24.38 -999 ? C1 EDO E 122 >THR~E 116 29.58 87.31 48.15 27.52 86.81 47.58 28.55 87.06 47.87 2 0 22.39 -999 ? C1 EDO E 122