REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 12-JUN-09 3HTY COMPND HYPOTHETICAL PROTEIN BT_0869; COMPND 3 CHAIN: A, B, C, D, E, F, G, H, I, J, K, L, M, N, O, P; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES THETAIOTAOMICRON VPI-5482; SOURCE 3 ORGANISM_TAXID: 226186; SOURCE 4 GENE: BT_0869, NP_809782.1; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS,JOINT CENTER FOR STRUCTURAL AUTHOR 2 GENOMICS (JCSG) HET MSE A 45 8 HET MSE A 56 8 HET MSE A 90 8 HET MSE A 107 8 HET MSE B 45 8 HET MSE B 56 8 HET MSE B 90 8 HET MSE B 107 8 HET MSE C 45 8 HET MSE C 56 8 HET MSE C 90 8 HET MSE C 107 8 HET MSE D 45 8 HET MSE D 56 8 HET MSE D 90 8 HET MSE D 107 8 HET MSE E 45 8 HET MSE E 56 8 HET MSE E 90 8 HET MSE E 107 8 HET MSE F 45 8 HET MSE F 56 8 HET MSE F 90 8 HET MSE F 107 16 HET MSE G 45 8 HET MSE G 56 8 HET MSE G 90 8 HET MSE G 107 8 HET MSE H 45 8 HET MSE H 56 8 HET MSE H 90 8 HET MSE H 107 8 HET MSE I 45 8 HET MSE I 56 8 HET MSE I 90 8 HET MSE I 107 8 HET MSE J 45 8 HET MSE J 56 8 HET MSE J 90 8 HET MSE J 107 8 HET MSE K 45 8 HET MSE K 56 8 HET MSE K 90 8 HET MSE K 107 8 HET MSE L 45 8 HET MSE L 56 8 HET MSE L 90 8 HET MSE L 107 8 HET MSE M 45 8 HET MSE M 56 8 HET MSE M 90 8 HET MSE M 107 8 HET MSE N 45 8 HET MSE N 56 8 HET MSE N 90 8 HET MSE N 107 8 HET MSE O 45 8 HET MSE O 56 8 HET MSE O 90 8 HET MSE O 107 8 HET MSE P 45 8 HET MSE P 56 8 HET MSE P 90 16 HET MSE P 107 8 HET GOL A 116 6 HET GOL A 117 6 HET GOL B 21 6 HET GOL B 116 6 HET GOL B 117 6 HET SO4 C 11 5 HET GOL C 116 12 HET GOL C 117 6 HET GOL C 118 6 HET GOL C 119 6 HET SO4 D 4 5 HET GOL D 116 6 HET GOL E 116 6 HET GOL E 117 6 HET SO4 F 3 5 HET SO4 F 10 5 HET GOL F 20 6 HET GOL F 116 6 HET GOL F 117 6 HET GOL F 118 6 HET GOL F 119 6 HET SO4 G 19 5 HET GOL G 116 6 HET SO4 H 6 5 HET SO4 H 16 5 HET GOL H 116 6 HET GOL H 117 6 HET GOL H 118 6 HET SO4 I 8 5 HET SO4 I 13 5 HET GOL I 116 6 HET GOL I 117 6 HET SO4 J 12 5 HET GOL J 116 6 HET GOL J 117 6 HET GOL J 118 6 HET GOL J 119 6 HET SO4 K 2 5 HET SO4 K 9 5 HET SO4 K 15 5 HET GOL K 116 6 HET GOL K 117 6 HET SO4 L 17 5 HET GOL L 116 6 HET GOL L 117 6 HET GOL M 116 6 HET GOL M 117 6 HET SO4 N 7 5 HET SO4 N 18 5 HET GOL N 116 6 HET GOL N 117 6 HET GOL N 118 6 HET SO4 O 1 5 HET SO4 O 5 5 HET GOL O 116 6 HET GOL O 117 6 HET GOL O 118 6 HET SO4 P 14 5 HET GOL P 116 6 SITE 1 AC1 8 THR A 89 MSE A 90 ASP A 103 GLN A 105 SITE 1 AC2 7 LEU A 59 TYR A 61 ASP A 88 ASN A 104 SITE 1 AC3 7 TYR B 61 ASP B 88 ILE B 109 TYR B 111 SITE 1 AC4 6 ASN A 80 GLY A 81 PHE B 86 VAL B 87 SITE 1 AC5 6 GLY B 106 MSE B 107 GLU B 108 GLY C 0 SITE 1 AC6 7 ALA B 57 THR B 58 LYS C 65 GLU C 67 SITE 1 AC7 10 SER B 77 ILE B 84 PHE B 86 LYS C 70 SITE 1 AC8 6 GLY C 106 MSE C 107 GLU C 108 HOH C1231 SITE 1 AC9 7 HOH A 522 ASN B 104 THR C 69 ASP C 91 SITE 1 BC1 6 SO4 C 11 SER C 63 TRP C 64 HOH C 317 SITE 1 BC2 8 ARG D 94 THR D 96 SER D 99 ARG D 110 SITE 1 BC3 7 TYR D 61 ASP D 88 ILE D 109 TYR D 111 SITE 1 BC4 8 GLN D 66 GLY D 68 GLU E 31 PRO E 34 SITE 1 BC5 8 LYS E 70 THR E 89 ASP E 91 ASP E 103 SITE 1 BC6 7 ARG F 94 THR F 96 SER F 99 HOH F 701 SITE 1 BC7 7 ARG F 94 GOL F 119 HOH F 246 HOH F 454 SITE 1 BC8 7 SO4 C 11 GOL C 119 LYS F 65 HOH F 159 SITE 1 BC9 6 GLY E 68 THR E 69 TYR F 61 ASP F 88 SITE 1 CC1 8 LYS F 70 THR F 89 ASP F 91 ASP F 103 SITE 1 CC2 5 GLY F 0 ALA F 23 GLY G 106 MSE G 107 SITE 1 CC3 7 SO4 F 10 ARG F 94 LEU F 95 HOH F 121 SITE 1 CC4 4 ARG G 94 THR G 96 SER G 99 HOH G1107 SITE 1 CC5 8 GLY F 68 THR F 69 LEU G 59 TYR G 61 SITE 1 CC6 9 LYS H 65 GLU H 67 GOL H 118 HOH H 213 SITE 1 CC7 5 LYS G 65 GLU G 67 MSE H 56 ALA H 57 SITE 1 CC8 6 THR H 69 ASP H 91 ILE H 92 ASP I 88 SITE 1 CC9 8 GLY G 68 THR G 69 LYS G 70 TYR H 61 SITE 1 DC1 6 SO4 H 6 SER H 63 TRP H 64 LYS H 65 SITE 1 DC2 7 ARG A 94 THR A 96 SER A 99 HOH I 174 SITE 1 DC3 4 ARG I 94 THR I 96 ASP I 98 SER I 99 SITE 1 DC4 6 GLY H 68 THR H 69 TYR I 61 ASP I 88 SITE 1 DC5 7 LYS H 70 THR H 89 ASP H 91 GLN H 105 SITE 1 DC6 4 ARG J 94 THR J 96 ASP J 98 SER J 99 SITE 1 DC7 8 LEU J 59 TYR J 61 ASP J 88 MSE J 90 SITE 1 DC8 7 GLY J 106 MSE J 107 GLU J 108 GOL J 118 SITE 1 DC9 8 GLY J 106 MSE J 107 GOL J 117 SO4 K 9 SITE 1 EC1 9 VAL J 87 ASP J 88 THR J 89 HOH J 749 SITE 1 EC2 9 ARG K 94 THR K 96 SER K 99 HOH K 856 SITE 1 EC3 6 GOL J 118 ARG K 94 HOH K 118 ASN N 55 SITE 1 EC4 5 MSE K 56 ALA K 57 THR K 58 LYS L 65 SITE 1 EC5 7 SO4 H 6 GOL H 118 HOH J 698 LYS K 65 SITE 1 EC6 5 TYR K 61 ASP K 88 TYR K 111 GLY L 68 SITE 1 EC7 4 ARG L 94 THR L 96 ASP L 98 SER L 99 SITE 1 EC8 7 GLY A 68 GLU L 31 PRO L 34 GLN L 41 SITE 1 EC9 8 PHE K 86 HOH K 496 HOH K 615 LYS L 70 SITE 1 FC1 6 GLY I 68 THR I 69 TYR M 61 ASP M 88 SITE 1 FC2 7 HOH M 314 HOH M 640 HOH M 817 HOH M1026 SITE 1 FC3 5 MSE D 56 ALA D 57 THR D 58 LYS N 65 SITE 1 FC4 4 ARG N 94 THR N 96 ASP N 98 SER N 99 SITE 1 FC5 8 PHE D 86 HOH D 332 LYS N 70 THR N 89 SITE 1 FC6 5 ASN D 104 THR N 69 ASP N 91 ILE N 92 SITE 1 FC7 8 VAL N 60 LYS N 76 ILE N 78 HOH N 151 SITE 1 FC8 5 LYS J 65 GLU J 67 MSE O 56 ALA O 57 SITE 1 FC9 7 GOL M 117 LYS O 65 GLU O 67 GOL O 118 SITE 1 GC1 6 HOH C1285 THR O 69 ASP O 91 ILE O 92 SITE 1 GC2 8 LYS O 70 THR O 89 ASP O 91 ASN O 104 SITE 1 GC3 7 GOL M 117 SO4 O 5 SER O 63 TRP O 64 SITE 1 GC4 4 ARG P 94 THR P 96 SER P 99 ARG P 110 SITE 1 GC5 7 GLY O 68 THR O 69 TYR P 61 ASP P 88 >GLY.A 0 26.47 16.03 -6.98 26.14 16.31 -7.74 26.31 16.17 -7.36 1 0 21.43 -999 ? O1 GOL A 116 >ALA.A 23 26.12 19.78 -6.65 26.03 20.52 -5.33 26.07 20.15 -5.99 2 0 19.96 -999 ? C1 GOL A 117 >SER.A 24 27.78 22.14 -9.11 27.86 23.69 -10.97 27.82 22.91 -10.04 2 0 18.56 -999 ? O1 GOL A 117 >ILE.A 25 31.95 24.36 -8.02 33.31 24.72 -8.08 32.63 24.54 -8.05 3 0 13.32 -999 ? O1 GOL A 117 >VAL.A 26 29.05 27.27 -10.32 28.69 27.36 -12.47 28.87 27.32 -11.39 3 0 16.57 -999 ? O1 GOL A 117 >GLY^A 27 27.49 30.07 -8.22 28.31 30.18 -8.26 27.90 30.12 -8.24 1 0 15.94 -999 ? O1 GOL A 117 >SER^A 28 28.22 32.77 -5.66 27.55 34.76 -6.83 27.89 33.76 -6.24 2 0 15.60 -999 ? O1 GOL A 117 >TRP^A 29 30.87 29.35 -4.93 28.65 26.68 -3.07 29.76 28.02 -4.00 3 0 13.17 -999 ? C1 GOL A 117 >VAL^A 30 30.26 33.95 0.55 28.48 35.19 0.13 29.37 34.57 0.34 3 0 13.16 -999 ? C3 GOL A 117 >GLU^A 31 33.94 34.59 3.95 35.91 33.83 4.08 34.92 34.21 4.02 2 0 7.99 -999 ? O2 GOL A 117 >PRO^A 32 30.11 34.93 8.21 31.07 36.03 6.54 30.59 35.48 7.38 3 0 14.45 -999 ? O2 GOL A 117 >VAL^A 33 33.60 39.50 6.73 33.72 41.41 5.64 33.66 40.46 6.18 3 0 12.56 -999 ? O3 GOL A 117 >PRO.A 34 37.30 37.62 8.30 35.66 38.97 9.04 36.48 38.29 8.67 3 0 11.39 -999 ? O3 GOL A 117 >GLY.A 35 35.44 41.82 12.19 34.91 41.67 11.64 35.17 41.75 11.92 1 0 15.97 -999 ? O3 GOL A 117 >LEU^A 36 32.76 43.94 8.96 34.11 45.62 8.54 33.44 44.78 8.75 3 0 16.37 -999 ? O3 GOL A 117 >GLY^A 38 26.43 41.67 8.93 27.17 41.56 8.71 26.80 41.62 8.82 1 0 20.06 -999 ? O3 GOL A 117 >GLN^A 39 29.75 44.28 6.29 29.74 45.30 4.42 29.74 44.79 5.36 2 0 17.52 -999 ? O3 GOL A 117 >VAL^A 40 29.73 39.14 3.55 27.73 38.35 3.07 28.73 38.75 3.31 3 0 15.15 -999 ? C3 GOL A 117 >GLN^A 41 34.51 38.18 2.71 36.45 38.79 3.35 35.48 38.48 3.03 2 0 8.39 -999 ? O3 GOL A 117 >GLY^A 42 33.55 35.90 -1.39 33.57 36.55 -1.81 33.56 36.22 -1.60 1 0 9.13 -999 ? C3 GOL A 117 >ILE^A 43 34.88 33.68 -5.07 35.56 32.51 -5.56 35.22 33.10 -5.31 3 0 7.63 -999 ? O1 GOL A 117 >LYS^A 44 31.32 34.32 -7.90 27.27 37.32 -11.63 29.30 35.82 -9.76 2 0 18.13 -999 ? O1 GOL A 117 >MET?A 45 32.25 31.44 -10.23 34.61 28.63 -8.02 33.43 30.03 -9.12 2 0 9.84 -999 ? O1 GOL A 117 >GLU^A 46 30.12 34.11 -13.45 29.99 35.87 -14.56 30.05 34.99 -14.00 2 0 17.25 -999 ? O1 GOL A 117 >GLU^A 47 27.87 28.09 -16.73 28.58 26.09 -16.92 28.23 27.09 -16.82 2 0 20.38 -999 ? O1 GOL A 117 >GLY^A 48 32.94 29.98 -18.98 33.12 29.79 -18.18 33.03 29.88 -18.58 1 0 18.48 -999 ? O1 GOL A 117 >GLY^A 49 35.56 30.02 -16.22 35.10 30.63 -16.26 35.33 30.33 -16.24 1 0 14.81 -999 ? O1 GOL A 117 >VAL^A 50 35.28 33.60 -15.10 34.74 35.53 -16.08 35.01 34.57 -15.59 3 0 14.60 -999 ? O1 GOL A 117 >ALA^A 51 35.51 34.25 -11.34 36.46 33.41 -10.50 35.98 33.83 -10.92 2 0 9.49 -999 ? O1 GOL A 117 >SER^A 52 35.03 37.59 -9.70 32.69 37.89 -10.21 33.86 37.74 -9.95 2 0 13.33 -999 ? O1 GOL A 117 >SER^A 53 35.37 38.96 -6.18 37.76 39.28 -5.89 36.56 39.12 -6.04 2 0 8.64 -999 ? C3 GOL A 117 >VAL^A 54 32.30 39.60 -4.07 30.47 38.34 -3.90 31.38 38.97 -3.98 3 0 12.52 -999 ? C3 GOL A 117 >ASN^A 55 31.89 42.43 -0.64 31.97 43.92 0.89 31.93 43.17 0.13 2 0 14.39 -999 ? O3 GOL A 117 >MET?A 56 36.71 42.59 -1.76 37.54 38.52 -0.63 37.12 40.56 -1.20 2 0 6.69 -999 ? O3 GOL A 117 >ALA^A 57 39.06 45.39 -2.89 39.03 46.70 -2.06 39.04 46.05 -2.47 2 0 12.76 -999 ? O3 GOL A 117 >THR^A 58 42.50 43.80 -2.47 43.91 43.79 -0.83 43.21 43.79 -1.65 2 0 9.10 -999 ? O3 GOL A 117 >LEU^A 59 41.28 39.20 -3.11 42.33 37.62 -2.23 41.81 38.41 -2.67 3 0 -4.70 -999 ? O3 GOL A 117s >VAL^A 60 40.57 40.59 -7.47 40.76 42.42 -8.65 40.66 41.50 -8.06 3 0 10.51 -999 ? C3 GOL A 117 >TYR^A 61 39.06 35.51 -6.83 40.06 34.33 -4.50 39.56 34.92 -5.67 3 0 -4.71 -999 ? O1 GOL A 117s >GLU^A 62 41.19 38.42 -12.81 43.10 39.13 -13.38 42.14 38.78 -13.10 2 0 12.29 -999 ? O1 GOL A 117 >SER^A 63 39.19 32.71 -13.18 41.28 31.72 -13.92 40.24 32.22 -13.55 2 0 10.68 -999 ? O1 GOL A 117 >TRP^A 64 35.24 30.07 -12.27 33.84 26.42 -12.64 34.54 28.25 -12.45 3 0 12.73 -999 ? O1 GOL A 117 >LYS^A 65 38.96 25.71 -12.89 40.96 22.16 -16.37 39.96 23.93 -14.63 2 0 14.19 -999 ? O1 GOL A 116 >GLN^A 66 36.33 21.04 -9.84 34.33 20.65 -9.25 35.33 20.84 -9.54 2 0 13.79 -999 ? O1 GOL A 116 >GLU^A 67 41.53 20.21 -13.46 43.50 20.36 -14.27 42.51 20.28 -13.86 2 0 11.43 -999 ? O1 GOL A 116 >GLY^A 68 38.28 16.60 -9.53 38.32 17.44 -9.42 38.30 17.02 -9.48 1 0 -11.73 -999 ? O1 GOL A 116s >THR^A 69 38.75 17.69 -5.92 39.06 15.88 -4.85 38.91 16.78 -5.38 2 0 9.89 -999 ? O1 GOL A 116 >LEU^A 71 39.09 24.58 -6.45 37.56 26.07 -6.95 38.32 25.33 -6.70 3 0 8.66 -999 ? O1 GOL A 117 >ILE^A 72 43.21 26.05 -10.39 43.54 25.30 -10.70 43.38 25.67 -10.54 3 0 8.72 -999 ? O1 GOL A 116 >LEU^A 73 41.02 30.57 -7.26 39.01 30.10 -6.49 40.01 30.33 -6.88 3 0 4.70 -999 ? O1 GOL A 117 >THR^A 74 43.47 32.95 -10.37 43.53 32.31 -12.46 43.50 32.63 -11.41 2 0 9.21 -999 ? O1 GOL A 117 >GLY^A 75 43.44 36.70 -10.07 44.24 36.40 -9.95 43.84 36.55 -10.01 1 0 8.22 -999 ? O1 GOL A 117 >LYS^A 76 45.51 39.50 -8.75 44.50 43.66 -13.27 45.00 41.58 -11.01 2 0 15.38 -999 ? O1 GOL A 117 >SER^A 77 46.34 40.93 -5.39 47.00 40.50 -3.13 46.67 40.72 -4.26 2 0 7.65 -999 ? O3 GOL A 117 >ILE^A 78 45.59 45.65 -5.36 44.82 46.50 -6.20 45.20 46.08 -5.78 3 0 10.29 -999 ? O2 GOL B 116 >GLY^A 79 49.19 45.41 -2.15 49.65 45.36 -2.82 49.42 45.38 -2.48 1 0 6.00 -999 ? O2 GOL B 116 >ASN^A 80 53.36 44.87 -0.83 52.55 43.66 0.71 52.96 44.27 -0.06 2 0 -4.90 -999 ? O2 GOL C 118s >GLY^A 81 52.87 48.83 -3.77 52.70 48.06 -3.87 52.78 48.45 -3.82 1 0 -4.05 -999 ? O2 GOL B 116s >THR^A 83 49.73 44.25 -8.32 47.97 45.09 -9.21 48.85 44.67 -8.77 2 0 11.50 -999 ? O2 GOL B 116 >ILE^A 84 51.60 40.09 -7.40 52.95 39.80 -6.88 52.27 39.95 -7.14 3 0 11.49 -999 ? O3 GOL C 118 >GLU^A 85 48.17 38.40 -12.81 46.15 37.89 -12.97 47.16 38.15 -12.89 2 0 11.82 -999 ? O1 GOL A 117 >PHE^A 86 46.49 35.07 -6.84 43.76 35.63 -6.49 45.12 35.35 -6.66 3 0 5.34 -999 ? O1 GOL A 117 >VAL^A 87 47.43 31.01 -9.10 47.74 30.08 -11.04 47.58 30.55 -10.07 3 0 8.59 -999 ? O1 GOL A 117 >ASP^A 88 45.16 30.21 -4.96 46.14 31.91 -4.15 45.65 31.06 -4.55 2 0 -3.72 -999 ? O1 GOL A 117s >THR^A 89 45.43 25.63 -5.90 46.38 24.26 -7.26 45.91 24.95 -6.58 2 0 -4.50 -999 ? O1 GOL A 116s >MET?A 90 43.16 24.16 -3.21 41.02 27.71 -2.90 42.09 25.94 -3.05 2 0 -4.24 -999 ? C1 GOL A 117s >ASP^A 91 41.90 20.04 -1.21 43.70 19.15 -1.82 42.80 19.60 -1.52 2 0 4.07 -999 ? C2 GOL A 116 >ILE^A 92 36.67 20.72 -3.52 35.80 21.10 -4.55 36.24 20.91 -4.03 3 0 10.59 -999 ? O1 GOL A 116 >LYS^A 93 36.58 19.17 0.98 40.68 17.12 2.30 38.63 18.15 1.64 2 0 7.62 -999 ? O3 GOL A 116 >ARG^A 94 30.46 18.83 2.98 28.14 16.88 3.47 29.30 17.86 3.23 2 0 -19.18 -999 ? O3 GOL A 116s >LEU^A 95 31.21 20.62 -3.42 30.73 21.84 -5.17 30.97 21.23 -4.30 3 0 15.54 -999 ? C1 GOL A 117 >THR^A 96 26.71 20.74 -1.71 26.63 20.66 0.47 26.67 20.70 -0.62 2 0 -19.26 -999 ? C1 GOL A 117s >ALA^A 97 23.84 22.95 -2.94 22.34 22.56 -3.02 23.09 22.75 -2.98 2 0 21.91 -999 ? C1 GOL A 117 >ASP^A 98 23.66 24.77 1.40 21.60 24.42 1.03 22.63 24.59 1.21 2 0 22.08 -999 ? C1 GOL A 117 >SER^A 99 28.14 24.79 1.10 27.10 24.22 3.22 27.62 24.51 2.16 2 0 -17.66 -999 ? C1 GOL A 117s >LEU^A 100 31.88 25.73 -1.51 33.39 25.44 -3.05 32.63 25.59 -2.28 3 0 11.38 -999 ? C1 GOL A 117 >VAL^A 101 34.63 24.12 2.01 34.35 23.50 4.09 34.49 23.81 3.05 3 0 11.90 -999 ? O2 GOL A 117 >LEU^A 102 38.38 25.78 -0.21 37.36 26.18 -2.08 37.87 25.98 -1.15 3 0 7.22 -999 ? C1 GOL A 117 >ASP^A 103 42.01 22.26 2.45 43.93 22.13 3.36 42.97 22.20 2.91 2 0 -3.24 -999 ? O3 GOL A 116s >ASN^A 104 43.77 27.65 0.67 45.29 28.85 -0.21 44.53 28.25 0.23 2 0 -4.07 -999 ? O2 GOL A 117s >GLN^A 105 48.73 25.98 0.11 50.17 27.39 -0.52 49.45 26.68 -0.20 2 0 -5.55 -999 ? O2 GOL A 116s >GLY^A 106 46.16 24.15 5.52 45.78 24.72 5.10 45.97 24.43 5.31 1 0 -4.67 -999 ? O3 GOL A 116s >MET?A 107 43.86 27.18 5.83 45.02 29.64 7.92 44.44 28.41 6.88 2 0 8.22 -999 ? O2 GOL A 117 >GLU^A 108 38.15 24.83 6.29 37.34 23.48 7.66 37.74 24.16 6.97 2 0 11.21 -999 ? O3 GOL A 116 >ILE^A 109 38.23 28.92 2.46 38.83 29.70 1.51 38.53 29.31 1.98 3 0 -5.22 -999 ? O2 GOL A 117s >ARG^A 110 32.37 26.49 7.78 32.97 23.46 7.81 32.67 24.98 7.79 2 0 14.93 -999 ? O2 GOL A 117 >TYR^A 111 33.16 30.40 0.36 35.29 32.08 -0.23 34.22 31.24 0.06 3 0 8.29 -999 ? C1 GOL A 117 >ALA^A 112 27.76 29.38 1.95 26.91 30.01 3.06 27.33 29.69 2.51 2 0 16.17 -999 ? O2 GOL A 117 >LYS^A 113 25.87 29.63 -1.33 24.82 26.70 -5.00 25.34 28.17 -3.17 2 0 18.37 -999 ? C1 GOL A 117 >GLN^A 114 24.70 35.69 -2.26 26.07 37.31 -2.55 25.38 36.50 -2.40 2 0 16.80 -999 ? C3 GOL A 117 >GLY^B 0 37.47 28.47 12.85 36.90 28.88 13.31 37.18 28.67 13.08 1 0 13.99 -999 ? O2 GOL A 117 >ALA^B 23 39.56 30.69 15.12 40.98 30.39 15.56 40.27 30.54 15.34 2 0 15.37 -999 ? O2 GOL A 117 >SER^B 24 38.99 34.44 14.67 37.88 36.60 15.06 38.44 35.52 14.86 2 0 15.97 -999 ? O3 GOL A 117 >ILE^B 25 42.16 37.42 12.61 42.71 38.28 11.76 42.44 37.85 12.18 3 0 12.39 -999 ? C3 GOL B 21 >VAL^B 26 40.11 39.38 16.38 38.13 40.30 16.51 39.12 39.84 16.44 3 0 16.23 -999 ? C3 GOL B 21 >GLY^B 27 42.38 39.82 19.43 42.70 40.23 18.77 42.54 40.02 19.10 1 0 14.98 -999 ? C3 GOL B 21 >SER^B 28 45.87 40.90 20.48 45.34 42.71 22.01 45.60 41.81 21.24 2 0 13.62 -999 ? O1 SO4 D 4 >TRP^B 29 46.26 39.11 16.34 46.04 35.26 17.05 46.15 37.18 16.69 3 0 11.21 -999 ? O3 GOL B 21 >VAL^B 30 52.21 39.63 20.39 51.39 39.88 22.43 51.80 39.76 21.41 3 0 7.43 -999 ? O1 SO4 D 4 >GLU^B 31 56.77 40.33 18.75 57.61 40.72 16.83 57.19 40.52 17.79 2 0 6.41 -999 ? O3 GOL B 21 >PRO^B 32 59.20 37.05 22.83 58.25 39.05 22.43 58.73 38.05 22.63 3 0 4.10 -999 ? O1 SO4 D 4 >VAL^B 33 60.25 42.85 22.98 59.75 44.81 23.78 60.00 43.83 23.38 3 0 7.97 -999 ? O2 SO4 C 11 >PRO^B 34 63.11 42.75 19.72 63.14 42.35 21.91 63.12 42.55 20.82 3 0 8.81 -999 ? O2 SO4 C 11 >GLY^B 35 66.31 42.10 24.77 65.54 42.02 24.92 65.93 42.06 24.85 1 0 9.75 -999 ? O3 GOL E 117 >LEU^B 36 62.55 43.61 27.37 62.94 45.77 27.33 62.74 44.69 27.35 3 0 7.68 -999 ? O3 GOL E 117 >GLU^B 37 64.81 40.49 31.95 65.97 38.70 31.89 65.39 39.59 31.92 2 0 9.07 -999 ? C1 GOL E 116 >GLY^B 38 59.03 40.20 30.42 59.27 40.72 29.90 59.15 40.46 30.16 1 0 6.64 -999 ? O1 SO4 D 4 >GLN^B 39 58.48 44.93 29.05 59.74 44.13 30.61 59.11 44.53 29.83 2 0 8.95 -999 ? O3 GOL E 117 >VAL^B 40 55.69 41.98 24.79 54.15 40.68 25.63 54.92 41.33 25.21 3 0 5.47 -999 ? O1 SO4 D 4 >GLN^B 41 57.06 43.64 20.31 58.85 44.45 19.52 57.96 44.05 19.91 2 0 6.86 -999 ? O2 SO4 C 11 >GLY^B 42 52.39 43.51 18.84 52.24 44.23 19.12 52.32 43.87 18.98 1 0 8.34 -999 ? O3 GOL B 21 >ILE^B 43 49.12 44.13 15.71 49.30 44.58 14.30 49.21 44.36 15.00 3 0 6.76 -999 ? C2 GOL B 21 >LYS^B 44 45.57 44.49 18.68 41.98 46.67 23.36 43.78 45.58 21.02 2 0 17.94 -999 ? O1 SO4 C 11 >MET?B 45 42.88 43.88 16.06 44.98 41.58 13.12 43.93 42.73 14.59 2 0 9.39 -999 ? C1 GOL B 21 >GLU^B 46 40.18 46.49 18.90 39.83 48.38 19.78 40.00 47.44 19.34 2 0 17.07 -999 ? O1 GOL B 21 >GLU^B 47 34.41 42.32 16.82 33.76 41.32 15.08 34.08 41.82 15.95 2 0 18.84 -999 ? O3 GOL A 117 >GLY^B 48 35.08 46.97 13.45 35.77 46.56 13.32 35.43 46.76 13.39 1 0 18.30 -999 ? O1 GOL B 21 >GLY^B 49 38.54 47.12 11.82 38.51 47.39 12.55 38.53 47.26 12.19 1 0 14.61 -999 ? O1 GOL B 21 >VAL^B 50 40.46 49.33 14.24 40.08 50.99 15.65 40.27 50.16 14.94 3 0 14.63 -999 ? O1 GOL B 21 >ALA^B 51 44.02 48.08 14.83 44.81 47.44 13.66 44.41 47.76 14.24 2 0 9.43 -999 ? O1 GOL B 21 >SER^B 52 46.46 49.52 17.35 45.31 48.94 19.40 45.88 49.23 18.37 2 0 13.23 -999 ? O1 GOL B 21 >SER^B 53 50.07 48.99 18.38 51.34 50.15 16.74 50.71 49.57 17.56 2 0 7.75 -999 ? O1 SO4 C 11 >VAL^B 54 50.85 47.17 21.61 49.83 45.36 22.32 50.34 46.26 21.96 3 0 10.28 -999 ? O1 SO4 C 11 >ASN^B 55 54.42 47.56 24.25 53.16 47.20 25.96 53.79 47.38 25.10 2 0 8.97 -999 ? O3 SO4 C 11 >MET?B 56 55.42 50.19 20.18 55.53 46.85 17.54 55.47 48.52 18.86 2 0 5.69 -999 ? O1 SO4 C 11 >ALA^B 57 55.99 53.92 19.53 56.91 54.70 20.48 56.45 54.31 20.00 2 0 -3.48 -999 ? O3 SO4 C 11s >THR^B 58 57.80 53.94 16.18 59.91 53.85 15.62 58.85 53.89 15.90 2 0 -3.87 -999 ? O4 SO4 C 11s >LEU^B 59 55.41 50.29 14.23 57.08 49.37 13.19 56.24 49.83 13.71 3 0 5.92 -999 ? O1 SO4 C 11 >VAL^B 60 51.58 52.99 14.84 51.19 55.01 15.55 51.39 54.00 15.20 3 0 8.58 -999 ? O1 SO4 C 11 >TYR^B 61 50.06 48.34 13.27 52.23 47.12 12.04 51.15 47.73 12.65 3 0 -4.58 -999 ? O1 GOL B 21s >GLU^B 62 46.75 54.18 12.01 47.06 55.81 10.75 46.90 54.99 11.38 2 0 10.31 -999 ? O3 BGOL C 116 >SER^B 63 43.38 49.42 10.91 43.07 50.47 8.77 43.23 49.94 9.84 2 0 10.97 -999 ? O1 GOL B 21 >TRP^B 64 41.74 45.17 12.67 39.70 42.02 11.52 40.72 43.59 12.10 3 0 12.56 -999 ? O1 GOL B 21 >GLN^B 66 41.06 37.88 6.78 40.82 36.39 8.26 40.94 37.13 7.52 2 0 8.65 -999 ? O3 GOL A 117 >GLU^B 67 39.62 41.75 1.76 39.67 43.09 0.11 39.65 42.42 0.94 2 0 8.97 -999 ? O3 GOL A 117 >GLY^B 68 39.89 35.57 2.11 40.19 36.10 2.78 40.04 35.84 2.44 1 0 3.85 -999 ? O3 GOL A 117 >THR^B 69 43.16 34.56 3.79 43.46 32.49 3.23 43.31 33.53 3.51 2 0 -2.99 -999 ? O2 GOL A 117s >LYS^B 70 44.89 37.90 3.11 48.26 37.38 -1.31 46.58 37.64 0.90 2 0 5.99 -999 ? O3 GOL A 117 >LEU^B 71 46.17 39.82 7.27 45.92 40.66 9.22 46.04 40.24 8.25 3 0 7.97 -999 ? C1 GOL B 21 >ILE^B 72 44.80 44.59 4.05 44.34 44.36 3.26 44.57 44.47 3.65 3 0 9.88 -999 ? O1 GOL B 21 >LEU^B 73 48.45 45.50 8.67 48.24 43.98 10.22 48.35 44.74 9.45 3 0 4.49 -999 ? O1 GOL B 21 >THR^B 74 47.26 49.90 7.65 45.81 51.02 6.52 46.54 50.46 7.09 2 0 8.05 -999 ? O1 GOL B 116 >GLY^B 75 49.48 52.08 9.79 49.68 52.24 8.98 49.58 52.16 9.39 1 0 7.52 -999 ? O1 GOL B 21 >LYS^B 76 52.28 54.61 9.89 48.83 59.19 12.70 50.55 56.90 11.29 2 0 11.05 -999 ? O3 BGOL C 116 >SER^B 77 55.90 54.88 11.05 57.39 54.80 9.12 56.65 54.84 10.09 2 0 -2.68 -999 ? O3 BGOL C 116s >ILE^B 78 56.63 58.21 14.33 55.57 59.17 14.05 56.10 58.69 14.19 3 0 8.38 -999 ? O2 GOL F 20 >GLY^B 79 60.66 59.43 12.83 60.18 59.87 12.33 60.42 59.65 12.58 1 0 7.20 -999 ? O2 GOL F 20 >ASN^B 80 63.14 61.85 10.29 64.15 59.96 10.40 63.65 60.91 10.35 2 0 9.60 -999 ? O2 BGOL C 116 >GLY^B 81 60.02 64.77 12.69 59.97 64.16 12.14 59.99 64.47 12.42 1 0 9.96 -999 ? O2 GOL F 20 >GLN^B 82 59.23 64.15 8.36 60.50 63.94 6.71 59.86 64.05 7.53 2 0 10.93 -999 ? O2 BGOL C 116 >THR^B 83 55.25 60.34 9.53 53.37 60.43 10.62 54.31 60.38 10.08 2 0 8.43 -999 ? O3 BGOL C 116 >ILE^B 84 56.45 57.03 6.31 57.60 56.86 5.37 57.03 56.95 5.84 3 0 -3.81 -999 ? O3 BGOL C 116s >GLU^B 85 49.97 57.71 6.07 48.88 57.10 7.82 49.43 57.41 6.94 2 0 8.40 -999 ? O3 BGOL C 116 >PHE^B 86 53.01 51.01 6.94 52.69 50.01 9.52 52.85 50.51 8.23 3 0 3.93 -999 ? O3 AGOL C 116s >VAL^B 87 49.67 49.43 3.96 47.68 49.84 3.10 48.68 49.64 3.53 3 0 -4.61 -999 ? C2 GOL B 116s >ASP^B 88 51.92 45.49 5.47 53.52 46.82 5.79 52.72 46.15 5.63 2 0 -3.67 -999 ? O1 GOL B 21s >THR^B 89 49.38 42.88 2.69 48.01 43.06 1.10 48.70 42.97 1.90 2 0 8.14 -999 ? O2 GOL B 116 >MET?B 90 50.34 39.42 3.91 53.22 40.45 6.71 51.78 39.93 5.31 2 0 3.84 -999 ? C3 GOL B 21 >ASP^B 91 49.54 34.81 2.65 49.52 35.47 0.65 49.53 35.14 1.65 2 0 6.54 -999 ? O3 GOL A 117 >ILE^B 92 46.23 34.39 7.34 45.25 34.88 8.26 45.74 34.63 7.80 3 0 8.21 -999 ? O3 GOL A 117 >LYS^B 93 49.31 30.78 6.88 51.35 30.30 2.18 50.33 30.54 4.53 2 0 8.96 -999 ? O2 GOL A 117 >LEU^B 95 44.37 31.78 11.74 43.23 33.42 12.69 43.80 32.60 12.21 3 0 11.91 -999 ? O2 GOL A 117 >THR^B 96 44.32 29.24 15.75 46.11 27.99 15.98 45.21 28.61 15.87 2 0 15.24 -999 ? O3 SO4 D 4 >ALA^B 97 43.19 30.17 19.26 42.65 29.13 20.30 42.92 29.65 19.78 2 0 15.90 -999 ? O3 SO4 D 4 >ASP^B 98 47.51 29.61 20.95 46.31 28.76 22.40 46.91 29.19 21.67 2 0 12.27 -999 ? O3 SO4 D 4 >SER^B 99 48.77 31.50 17.05 50.16 29.63 17.68 49.47 30.56 17.37 2 0 10.76 -999 ? O3 SO4 D 4 >LEU^B 100 48.44 35.09 14.17 47.57 36.40 12.67 48.00 35.74 13.42 3 0 9.23 -999 ? C3 GOL B 21 >VAL^B 101 51.50 33.05 11.26 52.85 31.33 11.25 52.17 32.19 11.25 3 0 9.44 -999 ? O1 GOL B 117 >LEU^B 102 51.71 37.03 8.77 49.99 38.01 9.65 50.85 37.52 9.21 3 0 5.53 -999 ? C3 GOL B 21 >ASP^B 103 53.91 33.86 4.69 55.43 33.50 3.21 54.67 33.68 3.95 2 0 6.44 -999 ? O1 GOL B 117 >ASN^B 104 54.78 39.10 2.58 54.78 40.23 0.76 54.78 39.67 1.67 2 0 -3.70 -999 ? O3 GOL C 118s >GLN^B 105 56.34 37.70 -2.24 57.17 38.98 -3.73 56.75 38.34 -2.99 2 0 7.18 -999 ? O3 GOL C 118 >GLY^B 106 58.60 33.68 2.04 58.33 34.36 2.31 58.47 34.02 2.17 1 0 -5.47 -999 ? O1 GOL B 117s >MET?B 107 59.21 36.22 4.84 61.40 37.88 6.74 60.31 37.05 5.79 2 0 -3.91 -999 ? C1 GOL B 117s >GLU^B 108 56.25 32.55 8.47 56.22 30.57 7.77 56.24 31.56 8.12 2 0 -5.42 -999 ? O1 GOL B 117s >ILE^B 109 56.04 37.65 11.28 56.14 38.20 11.91 56.09 37.93 11.60 3 0 -3.86 -999 ? O3 GOL B 21s >TYR^B 111 52.20 38.21 15.78 53.08 40.37 14.28 52.64 39.29 15.03 3 0 -5.03 -999 ? O3 GOL B 21s >ALA^B 112 51.07 34.49 20.07 51.94 34.11 21.30 51.51 34.30 20.69 2 0 6.11 -999 ? O3 SO4 D 4 >LYS^B 113 47.58 35.39 21.29 42.91 34.88 19.90 45.24 35.13 20.59 2 0 14.97 -999 ? O3 SO4 D 4 >GLN^B 114 48.60 40.06 25.41 48.64 42.19 25.31 48.62 41.13 25.36 2 0 10.07 -999 ? O1 SO4 D 4 >GLY^C 0 63.99 30.96 12.19 64.60 30.80 12.77 64.29 30.88 12.48 1 0 -3.74 -999 ? O3 GOL B 117s >ALA^C 23 67.09 32.84 11.09 67.46 33.13 9.65 67.27 32.99 10.37 2 0 -4.14 -999 ? C3 GOL B 117s >SER^C 24 68.25 35.67 13.37 69.37 36.69 15.25 68.81 36.18 14.31 2 0 7.68 -999 ? O3 GOL B 117 >ILE^C 25 68.00 40.30 11.99 67.54 41.61 11.89 67.77 40.95 11.94 3 0 7.87 -999 ? O3 GOL B 117 >VAL^C 26 71.98 39.41 14.54 72.21 39.14 16.68 72.10 39.27 15.61 3 0 10.94 -999 ? O3 GOL B 117 >GLY^C 27 75.30 39.50 12.67 74.92 40.27 12.65 75.11 39.88 12.66 1 0 12.91 -999 ? O3 GOL B 117 >SER^C 28 77.22 41.52 10.10 79.24 41.82 11.37 78.23 41.67 10.74 2 0 16.99 -999 ? O3 GOL C 119 >TRP^C 29 72.95 41.78 9.18 71.90 38.40 7.48 72.42 40.09 8.33 3 0 10.69 -999 ? C3 GOL B 117 >VAL^C 30 77.41 43.45 3.81 79.33 42.59 4.51 78.37 43.02 4.16 3 0 14.89 -999 ? O2 GOL C 117 >GLU^C 31 76.15 46.75 0.18 74.66 48.08 -0.49 75.41 47.41 -0.16 2 0 7.70 -999 ? O2 GOL C 117 >PRO^C 32 78.53 43.49 -3.82 79.03 44.89 -2.16 78.78 44.19 -2.99 3 0 10.91 -999 ? O1 GOL C 117 >VAL^C 33 80.49 48.90 -2.43 81.95 50.14 -1.32 81.22 49.52 -1.87 3 0 12.24 -999 ? O1 GOL C 117 >PRO^C 34 77.00 50.94 -4.20 79.06 50.30 -4.85 78.03 50.62 -4.52 3 0 8.42 -999 ? O1 GOL C 117 >GLY^C 35 81.73 51.61 -7.91 81.85 51.07 -7.36 81.79 51.34 -7.63 1 0 12.00 -999 ? O1 GOL C 117 >LEU^C 36 84.84 50.69 -4.48 85.57 52.75 -4.33 85.20 51.72 -4.40 3 0 15.56 -999 ? O1 GOL C 117 >GLU^C 37 85.69 44.60 -8.63 86.80 44.13 -10.38 86.25 44.36 -9.50 2 0 18.01 -999 ? O1 GOL C 117 >GLY^C 38 86.32 44.08 -4.12 85.82 44.66 -3.95 86.07 44.37 -4.04 1 0 17.40 -999 ? O1 GOL C 117 >GLN^C 39 86.83 48.18 -1.64 88.25 47.39 -0.25 87.54 47.78 -0.95 2 0 19.49 -999 ? O1 GOL C 117 >VAL^C 40 82.13 45.77 0.97 82.40 43.67 1.68 82.26 44.72 1.33 3 0 15.44 -999 ? O1 GOL C 117 >GLN^C 41 78.67 49.32 1.65 78.33 51.15 0.62 78.50 50.23 1.14 2 0 11.26 -999 ? O1 GOL C 117 >GLY^C 42 77.15 47.32 5.57 77.62 47.78 6.00 77.39 47.55 5.79 1 0 13.69 -999 ? O2 GOL C 117 >ILE^C 43 74.29 47.44 9.09 73.18 48.37 9.24 73.74 47.90 9.16 3 0 11.59 -999 ? O3 GOL C 119 >LYS^C 44 76.64 44.93 12.13 81.32 43.32 16.21 78.98 44.13 14.17 2 0 16.88 -999 ? O3 GOL C 119 >MET?C 45 73.69 44.26 14.44 70.13 44.84 12.14 71.91 44.55 13.29 2 0 9.03 -999 ? O3 GOL C 119 >GLU^C 46 76.96 43.89 17.86 78.32 45.25 18.80 77.64 44.57 18.33 2 0 13.34 -999 ? O3 GOL C 119 >GLY^C 48 71.86 44.39 23.18 71.57 44.40 22.41 71.72 44.40 22.79 1 0 9.22 -999 ? O2 GOL C 119 >GLY^C 49 70.47 46.55 20.36 71.27 46.46 20.42 70.87 46.50 20.39 1 0 6.41 -999 ? O2 GOL C 119 >VAL^C 50 73.76 48.10 19.30 75.68 48.58 20.32 74.72 48.34 19.81 3 0 9.07 -999 ? O3 GOL C 119 >ALA^C 51 74.21 48.57 15.50 73.02 49.01 14.66 73.61 48.79 15.08 2 0 7.53 -999 ? O3 GOL C 119 >SER^C 52 77.36 49.85 13.82 79.01 48.14 14.39 78.19 48.99 14.11 2 0 13.36 -999 ? O3 GOL C 119 >SER^C 53 78.45 50.75 10.29 77.49 52.87 9.86 77.97 51.81 10.08 2 0 13.65 -999 ? O3 GOL C 119 >VAL^C 54 80.79 48.44 8.40 80.78 46.24 8.25 80.78 47.34 8.32 3 0 17.51 -999 ? O3 GOL C 119 >ASN^C 55 83.45 49.55 5.03 84.77 50.31 3.53 84.11 49.93 4.28 2 0 18.02 -999 ? O1 GOL C 117 >MET?C 56 80.83 53.67 5.85 77.03 52.05 4.60 78.93 52.86 5.23 2 0 12.91 -999 ? O2 GOL C 117 >ALA^C 57 81.94 57.17 6.89 83.14 57.80 6.19 82.54 57.49 6.54 2 0 20.05 -999 ? O2 GOL C 117 >THR^C 58 78.77 59.23 6.24 77.95 60.18 4.44 78.36 59.71 5.34 2 0 16.90 -999 ? O2 GOL C 117 >LEU^C 59 75.62 55.76 7.16 73.64 55.78 6.33 74.63 55.77 6.74 3 0 14.39 -999 ? O2 GOL C 117 >VAL^C 60 77.04 56.08 11.57 78.50 57.21 12.73 77.77 56.64 12.15 3 0 13.82 -999 ? O3 GOL C 119 >TYR^C 61 73.65 52.15 10.93 72.19 52.49 8.59 72.92 52.32 9.76 3 0 10.26 -999 ? O3 GOL C 119 >GLU^C 62 74.86 55.58 16.83 74.53 57.61 17.36 74.70 56.60 17.10 2 0 10.20 -999 ? O3 GOL F 20 >SER^C 63 70.97 50.93 17.21 69.05 52.22 17.96 70.01 51.58 17.59 2 0 -2.98 -999 ? O3 GOL C 119s >TRP^C 64 70.84 46.32 16.39 68.59 43.12 16.61 69.71 44.72 16.50 3 0 -7.22 -999 ? O3 GOL C 119s >LYS^C 65 65.18 46.89 16.83 60.86 48.51 21.23 63.02 47.70 19.03 2 0 -2.78 -999 ? O2 SO4 C 11s >GLN^C 66 62.40 42.36 13.72 63.07 40.46 13.01 62.73 41.41 13.37 2 0 6.51 -999 ? O3 GOL B 117 >GLU^C 67 59.20 46.94 16.89 58.68 48.96 17.33 58.94 47.95 17.11 2 0 -2.88 -999 ? O1 SO4 C 11s >GLY^C 68 57.15 42.21 13.52 57.99 42.47 13.47 57.57 42.34 13.49 1 0 -3.40 -999 ? O3 GOL B 21s >THR^C 69 58.65 42.16 10.02 57.03 41.46 8.76 57.84 41.81 9.39 2 0 3.22 -999 ? O3 GOL B 21s >LYS^C 70 59.82 45.80 10.40 55.78 48.07 7.29 57.80 46.93 8.85 2 0 2.86 -999 ? O3 AGOL C 116s >LEU^C 71 64.56 46.34 10.28 66.59 45.92 11.04 65.57 46.13 10.66 3 0 8.48 -999 ? O3 GOL C 119 >ILE^C 72 63.41 50.58 14.29 62.49 51.27 15.06 62.95 50.92 14.67 3 0 4.38 -999 ? O1 GOL C 119 >LEU^C 73 68.36 51.28 11.21 69.04 49.33 10.52 68.70 50.31 10.87 3 0 7.11 -999 ? O3 GOL C 119 >THR^C 74 68.97 54.64 14.25 68.27 54.37 16.30 68.62 54.51 15.27 2 0 4.05 -999 ? C3 GOL C 119 >GLY^C 75 72.18 56.52 14.05 71.52 57.05 13.88 71.85 56.79 13.96 1 0 8.74 -999 ? O3 GOL C 119 >LYS^C 76 73.51 59.70 12.55 77.80 60.93 16.96 75.65 60.32 14.76 2 0 14.28 -999 ? O3 GOL F 20 >SER^C 77 74.17 60.98 9.08 73.46 61.11 6.78 73.82 61.05 7.93 2 0 16.09 -999 ? O2 BGOL C 116 >ILE^C 78 78.53 62.85 9.01 79.68 62.77 9.83 79.10 62.81 9.42 3 0 18.95 -999 ? O3 GOL F 20 >GLY^C 79 76.46 65.58 5.68 76.18 65.97 6.33 76.32 65.77 6.00 1 0 20.65 -999 ? O2 GOL C 117 >ASN^C 80 73.97 68.86 4.08 73.45 67.39 2.59 73.71 68.12 3.34 2 0 19.83 -999 ? O2 GOL C 117 >GLY^C 81 77.51 70.62 7.11 76.90 70.08 7.21 77.21 70.35 7.16 1 0 23.21 -999 ? O3 GOL F 20 >GLN^C 82 73.46 70.46 9.11 71.44 70.49 8.47 72.45 70.47 8.79 2 0 19.00 -999 ? O2 GOL F 20 >THR^C 83 75.19 65.71 11.77 76.88 64.72 12.63 76.03 65.21 12.20 2 0 16.59 -999 ? O3 GOL F 20 >ILE^C 84 70.69 65.06 10.95 69.75 66.02 10.39 70.22 65.54 10.67 3 0 14.07 -999 ? O2 GOL F 20 >GLU^C 85 71.27 61.58 16.58 71.88 59.57 16.82 71.57 60.57 16.70 2 0 8.53 -999 ? O3 GOL F 20 >PHE^C 86 69.09 58.16 10.80 70.99 56.12 10.48 70.04 57.14 10.64 3 0 9.93 -999 ? O3 GOL C 119 >VAL^C 87 65.19 56.86 13.15 64.16 56.69 15.09 64.67 56.77 14.12 3 0 5.27 -999 ? C3 GOL F 20 >ASP^C 88 65.52 54.68 8.93 66.41 56.47 8.24 65.97 55.57 8.58 2 0 8.12 -999 ? O2 BGOL C 116 >THR^C 89 61.84 52.14 9.52 60.00 52.02 10.66 60.92 52.08 10.09 2 0 -4.54 -999 ? C3 BGOL C 116s >MET?C 90 62.05 49.49 6.81 66.06 49.63 6.97 64.06 49.56 6.89 2 0 7.37 -999 ? C1 AGOL C 116 >ASP^C 91 59.49 46.14 4.60 57.77 47.28 5.02 58.63 46.71 4.81 2 0 3.46 -999 ? O1 GOL C 118s >ILE^C 92 62.71 42.28 7.42 63.46 41.87 8.50 63.08 42.07 7.96 3 0 -6.61 -999 ? O1 GOL C 118s >LYS^C 93 61.70 41.29 2.81 57.73 44.24 0.70 59.72 42.76 1.75 2 0 -2.81 -999 ? O2 GOL C 118s >ARG^C 94 65.60 36.21 0.43 67.64 33.85 -0.05 66.62 35.03 0.19 2 0 9.48 -999 ? C1 GOL B 117 >LEU^C 95 65.36 37.47 7.56 66.56 37.77 9.38 65.96 37.62 8.47 3 0 -4.23 -999 ? C3 GOL B 117s >THR^C 96 67.87 33.60 6.06 67.92 33.40 3.90 67.90 33.50 4.98 2 0 7.05 -999 ? C1 GOL B 117 >ALA^C 97 71.16 32.22 7.47 71.60 30.74 7.48 71.38 31.48 7.47 2 0 9.04 -999 ? C3 GOL B 117 >ASP^C 98 73.55 33.06 3.59 74.39 31.31 4.38 73.97 32.18 3.98 2 0 12.34 -999 ? C3 GOL B 117 >SER^C 99 70.78 36.79 3.34 70.88 35.62 1.24 70.83 36.20 2.29 2 0 11.04 -999 ? C3 GOL B 117 >LEU^C 100 69.54 40.61 5.57 68.58 41.86 7.07 69.06 41.23 6.32 3 0 9.40 -999 ? C3 GOL B 117 >VAL^C 101 66.81 42.14 2.15 66.29 41.52 0.14 66.55 41.83 1.14 3 0 9.30 -999 ? O3 GOL C 118 >LEU^C 102 66.51 46.28 4.29 67.23 45.60 6.19 66.87 45.94 5.24 3 0 8.99 -999 ? O1 AGOL C 116 >ASP^C 103 61.91 47.01 1.10 60.94 47.97 -0.52 61.43 47.49 0.29 2 0 -4.99 -999 ? O1 AGOL C 116s >ASN^C 104 64.11 52.17 3.08 63.73 53.97 4.16 63.92 53.07 3.62 2 0 -4.47 -999 ? O2 BGOL C 116s >GLN^C 105 59.65 54.78 2.41 59.63 56.89 2.63 59.64 55.83 2.52 2 0 -4.71 -999 ? O2 BGOL C 116s >GLY^C 106 60.77 51.14 -2.55 61.36 51.16 -2.02 61.06 51.15 -2.28 1 0 -5.80 -999 ? O3 GOL C 117s >MET?C 107 64.56 51.21 -2.30 66.26 53.11 -4.40 65.41 52.16 -3.35 2 0 -3.87 -999 ? C3 GOL C 117s >GLU^C 108 63.94 46.37 -2.29 63.26 44.42 -2.71 63.60 45.39 -2.50 2 0 -5.67 -999 ? O3 GOL C 117s >ILE^C 109 70.11 47.53 0.61 71.36 48.09 -0.15 70.74 47.81 0.23 3 0 5.75 -999 ? O2 GOL C 117 >ARG^C 110 70.17 39.91 -2.73 68.88 37.14 -2.13 69.52 38.52 -2.43 2 0 12.27 -999 ? C1 GOL B 117 >TYR^C 111 72.71 43.84 3.61 72.17 46.51 4.02 72.44 45.17 3.81 3 0 10.43 -999 ? O2 GOL C 117 >ALA^C 112 75.03 38.71 2.54 76.07 38.30 1.51 75.55 38.50 2.02 2 0 15.03 -999 ? O2 GOL C 117 >LYS^C 113 76.07 37.63 6.01 73.40 35.05 10.60 74.73 36.34 8.30 2 0 9.82 -999 ? O3 GOL B 117 >GLN^C 114 81.80 39.63 6.70 82.50 41.63 6.67 82.15 40.63 6.68 2 0 19.80 -999 ? O2 GOL C 117 >GLY^D 0 57.13 40.15 36.95 56.54 39.91 37.51 56.83 40.03 37.23 1 0 6.13 -999 ? O1 GOL E 116 >ALA^D 23 56.59 36.39 36.59 56.53 35.66 35.27 56.56 36.03 35.93 2 0 8.22 -999 ? O1 GOL E 116 >SER^D 24 58.04 33.91 39.08 57.99 32.44 40.99 58.02 33.17 40.04 2 0 7.58 -999 ? O1 GOL E 116 >ILE^D 25 62.17 31.55 38.27 63.47 31.15 38.42 62.82 31.35 38.34 3 0 7.80 -999 ? C2 GOL E 116 >VAL^D 26 59.06 28.77 40.46 58.68 28.62 42.58 58.87 28.70 41.52 3 0 10.70 -999 ? O1 GOL E 116 >GLY^D 27 57.54 26.02 38.33 58.37 25.91 38.40 57.96 25.97 38.37 1 0 13.79 -999 ? O1 GOL E 116 >SER^D 28 58.41 23.33 35.78 57.49 21.43 36.97 57.95 22.38 36.38 2 0 14.39 -999 ? O1 GOL D 116 >TRP^D 29 61.28 26.72 35.14 59.12 29.44 33.31 60.20 28.08 34.22 3 0 10.20 -999 ? O4 SO4 D 4 >VAL^D 30 60.29 22.01 29.80 58.40 21.06 30.45 59.34 21.54 30.12 3 0 10.75 -999 ? O1 GOL D 116 >GLU^D 31 63.52 20.46 26.38 65.58 20.94 26.08 64.55 20.70 26.23 2 0 6.60 -999 ? O1 GOL D 116 >PRO^D 32 59.43 20.29 22.28 60.01 19.16 24.12 59.72 19.73 23.20 3 0 12.92 -999 ? O1 GOL D 116 >VAL^D 33 61.50 15.12 24.00 61.57 13.45 25.39 61.54 14.29 24.69 3 0 13.95 -999 ? O1 GOL D 116 >PRO^D 34 64.60 15.84 21.06 62.66 14.82 21.11 63.63 15.33 21.09 3 0 14.00 -999 ? O1 GOL D 116 >GLY^D 35 60.91 11.90 18.56 60.68 12.13 19.25 60.80 12.02 18.90 1 0 19.00 -999 ? O1 GOL D 116 >LEU^D 36 59.23 10.58 22.75 60.34 8.74 23.11 59.78 9.66 22.93 3 0 19.02 -999 ? O1 GOL D 116 >GLU^D 37 52.82 12.67 19.85 51.48 11.81 18.46 52.15 12.24 19.15 2 0 20.43 -999 ? O3 GOL A 116 >GLY^D 38 53.46 13.21 24.42 54.23 13.23 24.31 53.84 13.22 24.37 1 0 20.45 -999 ? O1 GOL D 116 >GLN^D 39 57.11 11.12 26.19 58.44 9.59 26.75 57.77 10.36 26.47 2 0 18.79 -999 ? O1 GOL D 116 >VAL^D 40 58.59 16.72 27.56 56.97 18.03 28.27 57.78 17.37 27.92 3 0 13.95 -999 ? O1 GOL D 116 >GLN^D 41 63.45 17.01 27.67 64.90 15.93 26.50 64.17 16.47 27.08 2 0 10.24 -999 ? O1 GOL D 116 >GLY^D 42 63.19 19.72 31.77 63.15 19.08 32.24 63.17 19.40 32.01 1 0 8.17 -999 ? O1 GOL D 116 >ILE^D 43 64.92 22.03 35.32 66.30 22.38 35.51 65.61 22.20 35.41 3 0 6.68 -999 ? C2 GOL D 116 >LYS^D 44 61.19 21.57 38.08 57.54 17.69 40.71 59.36 19.63 39.40 2 0 17.14 -999 ? O3 GOL D 116 >MET?D 45 62.22 24.44 40.34 64.46 26.99 37.73 63.34 25.71 39.04 2 0 9.39 -999 ? C1 GOL D 116 >GLU^D 46 59.78 21.75 43.48 59.45 19.93 44.55 59.61 20.84 44.02 2 0 17.01 -999 ? O3 GOL D 116 >GLU^D 47 57.74 27.64 46.72 58.30 29.69 46.85 58.02 28.66 46.79 2 0 11.06 -999 ? O2 GOL E 116 >GLY^D 48 62.99 25.88 49.04 63.10 26.05 48.24 63.05 25.97 48.64 1 0 14.10 -999 ? O2 GOL E 116 >GLY^D 49 65.48 25.81 46.17 65.01 25.20 46.29 65.25 25.51 46.23 1 0 12.96 -999 ? O3 GOL E 116 >VAL^D 50 65.00 22.17 45.28 64.32 20.37 46.31 64.66 21.27 45.79 3 0 14.27 -999 ? O3 GOL D 116 >ALA^D 51 65.34 21.50 41.57 66.39 22.24 40.69 65.87 21.87 41.13 2 0 9.06 -999 ? O3 GOL D 116 >SER^D 52 64.55 18.12 40.06 62.19 17.87 40.55 63.37 17.99 40.30 2 0 13.18 -999 ? O3 GOL D 116 >SER^D 53 64.73 16.54 36.63 67.05 15.76 36.36 65.89 16.15 36.50 2 0 9.30 -999 ? O3 GOL D 116 >VAL^D 54 61.52 16.13 34.68 59.80 17.49 34.43 60.66 16.81 34.55 3 0 12.60 -999 ? O1 GOL D 116 >ASN^D 55 60.41 13.25 31.59 59.97 11.70 30.22 60.19 12.47 30.90 2 0 15.92 -999 ? O1 GOL D 116 >MET?D 56 65.38 12.62 32.11 66.59 16.48 31.13 65.99 14.55 31.62 2 0 -8.01 -999 ? O2 GOL D 116s >ALA^D 57 67.50 9.76 33.55 67.40 8.35 32.95 67.45 9.06 33.25 2 0 -15.01 -999 ? O2 GOL D 116s >THR^D 58 71.13 10.82 32.95 72.39 10.58 31.23 71.76 10.70 32.09 2 0 -12.01 -999 ? O2 GOL D 116s >LEU^D 59 70.56 15.48 33.71 71.88 16.52 32.41 71.22 16.00 33.06 3 0 6.90 -999 ? O2 GOL D 116 >VAL^D 60 69.84 14.56 38.16 69.85 12.86 39.54 69.84 13.71 38.85 3 0 10.83 -999 ? O3 GOL D 116 >TYR^D 61 68.82 19.63 37.02 70.22 20.39 34.72 69.52 20.01 35.87 3 0 -4.56 -999 ? O3 GOL D 116s >GLU^D 62 70.64 16.96 43.15 72.53 16.15 43.66 71.59 16.56 43.41 2 0 11.94 -999 ? O3 GOL D 116 >SER^D 63 69.02 22.82 43.38 71.21 23.73 43.92 70.12 23.27 43.65 2 0 10.12 -999 ? O3 GOL D 116 >TRP^D 64 65.07 25.55 42.33 63.89 29.24 42.76 64.48 27.39 42.55 3 0 10.95 -999 ? O3 GOL E 116 >LYS^D 65 69.05 29.80 43.10 71.26 33.42 46.88 70.16 31.61 44.99 2 0 8.19 -999 ? O3 GOL E 116 >GLN^D 66 66.46 34.58 40.06 64.50 35.16 39.53 65.48 34.87 39.80 2 0 -3.79 -999 ? C2 GOL E 116s >GLU^D 67 71.54 35.08 43.69 73.53 34.88 44.40 72.54 34.98 44.05 2 0 8.18 -999 ? O3 GOL E 116 >GLY^D 68 68.66 39.01 39.82 68.66 38.17 39.69 68.66 38.59 39.75 1 0 -3.49 -999 ? C3 GOL E 116s >THR^D 69 69.22 38.01 36.19 69.71 39.88 35.19 69.46 38.95 35.69 2 0 7.55 -999 ? C3 GOL E 116 >LYS^D 70 71.48 35.08 37.18 76.14 36.54 34.51 73.81 35.81 35.85 2 0 12.72 -999 ? O3 GOL E 116 >LEU^D 71 69.25 30.92 36.79 67.62 29.57 37.29 68.44 30.25 37.04 3 0 8.26 -999 ? C3 GOL D 116 >ILE^D 72 73.21 29.05 40.73 74.29 29.35 41.59 73.75 29.20 41.16 3 0 9.65 -999 ? O3 GOL D 116 >LEU^D 73 70.92 24.93 37.25 68.93 25.45 36.54 69.93 25.19 36.90 3 0 4.43 -999 ? O3 GOL D 116 >THR^D 74 73.19 22.29 40.34 73.41 23.00 42.43 73.30 22.64 41.39 2 0 8.60 -999 ? O3 GOL D 116 >GLY^D 75 72.94 18.53 40.10 73.76 18.78 39.98 73.35 18.66 40.04 1 0 7.67 -999 ? O3 GOL D 116 >LYS^D 76 74.91 15.56 38.85 73.39 11.56 43.59 74.15 13.56 41.22 2 0 15.03 -999 ? O3 GOL D 116 >SER^D 77 75.20 13.51 35.66 77.25 14.20 34.58 76.22 13.86 35.12 2 0 10.10 -999 ? O3 GOL D 116 >ILE^D 78 74.22 8.83 36.22 74.51 8.68 37.56 74.36 8.76 36.89 3 0 14.70 -999 ? O3 GOL D 116 >GLY^D 79 77.83 7.76 33.56 77.62 7.35 34.29 77.73 7.56 33.93 1 0 16.20 -999 ? O2 GOL D 116 >ASN^D 80 79.65 3.47 32.10 79.53 1.33 32.21 79.59 2.40 32.16 2 0 22.63 -999 ? O2 GOL D 116 >GLY^D 81 81.90 4.69 35.71 81.22 5.07 35.76 81.56 4.88 35.73 1 0 20.74 -999 ? O3 GOL D 116 >THR^D 83 78.61 10.44 38.87 77.24 9.65 40.35 77.92 10.05 39.61 2 0 15.62 -999 ? O3 GOL D 116 >ILE^D 84 80.65 14.33 37.44 82.07 14.56 36.92 81.36 14.45 37.18 3 0 12.86 -999 ? O3 GOL D 116 >GLU^D 85 77.79 16.64 42.80 75.75 17.21 43.05 76.77 16.92 42.92 2 0 11.36 -999 ? O3 GOL D 116 >PHE^D 86 76.08 19.76 36.80 73.37 19.23 36.44 74.73 19.50 36.62 3 0 -5.04 -999 ? O3 GOL D 116s >VAL^D 87 77.22 23.98 39.16 77.70 24.95 41.07 77.46 24.47 40.11 3 0 8.19 -999 ? O3 GOL D 116 >ASP^D 88 75.06 25.20 35.05 75.86 23.34 34.42 75.46 24.27 34.73 2 0 -3.57 -999 ? O3 GOL D 116s >THR^D 89 75.54 29.69 36.23 76.58 30.93 37.65 76.06 30.31 36.94 2 0 9.49 -999 ? C3 GOL D 116 >MET?D 90 73.22 31.02 33.53 73.48 27.96 31.99 73.35 29.49 32.76 2 0 4.29 -999 ? C3 GOL D 116 >ASP^D 91 72.64 35.38 31.52 74.56 36.01 32.13 73.60 35.70 31.82 2 0 12.06 -999 ? C1 GOL D 116 >ILE^D 92 67.27 35.03 33.79 66.35 34.66 34.79 66.81 34.84 34.29 3 0 8.23 -999 ? C3 GOL E 116 >LYS^D 93 67.24 36.57 29.29 71.60 38.57 28.17 69.42 37.57 28.73 2 0 11.35 -999 ? O3 GOL E 117 >ARG^D 94 61.52 37.08 27.09 59.19 39.03 26.62 60.36 38.05 26.85 2 0 -3.89 -999 ? O1 SO4 D 4s >LEU^D 95 61.81 35.32 33.64 61.26 34.10 35.37 61.53 34.71 34.51 3 0 7.36 -999 ? O1 GOL E 116 >THR^D 96 57.38 35.33 31.73 57.36 35.36 29.57 57.37 35.34 30.65 2 0 -3.07 -999 ? O4 SO4 D 4s >ALA^D 97 54.38 33.31 32.81 52.92 33.78 32.74 53.65 33.55 32.77 2 0 6.94 -999 ? O4 SO4 D 4 >ASP^D 98 54.21 31.35 28.54 52.18 31.83 28.91 53.20 31.59 28.72 2 0 5.38 -999 ? O4 SO4 D 4 >SER^D 99 58.71 31.09 29.12 57.83 31.62 26.93 58.27 31.35 28.03 2 0 -2.82 -999 ? O4 SO4 D 4s >LEU^D 100 62.45 30.00 31.67 63.91 30.23 33.27 63.18 30.11 32.47 3 0 9.15 -999 ? O1 GOL D 116 >VAL^D 101 65.22 31.75 28.25 65.08 32.53 26.19 65.15 32.14 27.22 3 0 7.14 -999 ? O2 SO4 D 4 >LEU^D 102 68.87 29.81 30.53 67.84 29.49 32.44 68.36 29.65 31.49 3 0 5.48 -999 ? C1 GOL D 116 >ASP^D 103 72.00 33.41 27.59 73.47 33.83 26.09 72.74 33.62 26.84 2 0 10.79 -999 ? C1 GOL D 116 >ASN^D 104 76.13 29.68 29.40 78.20 29.49 30.06 77.16 29.58 29.73 2 0 -8.72 -999 ? C3 GOL D 116s >GLY^D 106 75.96 33.05 23.71 75.82 32.50 24.26 75.89 32.78 23.98 1 0 12.34 -999 ? C1 GOL D 116 >MET?D 107 74.67 29.47 24.02 74.51 26.45 22.81 74.59 27.96 23.42 2 0 8.88 -999 ? O1 GOL D 116 >GLU^D 108 70.83 32.28 24.12 69.72 33.91 23.41 70.28 33.09 23.76 2 0 11.37 -999 ? O2 SO4 D 4 >ILE^D 109 68.45 26.42 26.75 68.02 25.70 26.91 68.23 26.06 26.83 3 0 -3.94 -999 ? O1 GOL D 116s >ARG^D 110 61.47 29.95 23.49 60.14 32.59 24.46 60.80 31.27 23.97 2 0 -3.19 -999 ? O2 SO4 D 4s >TYR^D 111 63.63 25.48 29.77 65.99 24.09 30.30 64.81 24.78 30.04 3 0 -4.96 -999 ? O1 GOL D 116s >ALA^D 112 58.13 26.60 28.18 57.31 25.94 27.09 57.72 26.27 27.63 2 0 8.25 -999 ? O4 SO4 D 4 >LYS^D 113 56.16 26.52 31.43 56.30 28.95 36.15 56.23 27.73 33.79 2 0 10.65 -999 ? O4 SO4 D 4 >GLN^D 114 54.53 20.52 32.26 55.26 18.87 33.43 54.90 19.69 32.84 2 0 15.83 -999 ? O1 GOL D 116 >LYS^D 115 50.94 23.31 32.22 50.85 29.65 31.54 50.89 26.48 31.88 2 0 8.66 -999 ? O4 SO4 D 4 >GLY^E 0 65.00 63.29 47.76 65.42 63.54 48.46 65.21 63.41 48.11 1 0 11.15 -999 ? O1 GOL J 117 >ALA^E 23 65.89 60.21 49.81 65.01 58.97 49.97 65.45 59.59 49.89 2 0 13.84 -999 ? O1 GOL J 117 >SER^E 24 69.45 58.90 49.91 71.64 58.50 50.86 70.55 58.70 50.39 2 0 15.51 -999 ? O1 GOL J 117 >ILE^E 25 70.96 55.45 46.78 71.70 54.77 45.71 71.33 55.11 46.24 3 0 13.04 -999 ? O2 GOL F 116 >VAL^E 26 72.79 54.83 51.16 74.45 55.77 52.17 73.62 55.30 51.66 3 0 18.17 -999 ? O3 SO4 K 2 >GLY^E 27 71.53 51.80 53.08 72.01 51.53 52.46 71.77 51.67 52.77 1 0 18.06 -999 ? O3 GOL E 116 >SER^E 28 71.16 48.01 53.13 72.74 47.30 54.81 71.95 47.65 53.97 2 0 16.67 -999 ? O3 GOL E 116 >TRP^E 29 70.01 49.99 49.28 66.62 51.81 50.06 68.32 50.90 49.67 3 0 14.78 -999 ? O3 GOL E 116 >VAL^E 30 67.13 43.58 50.38 67.53 43.08 52.52 67.33 43.33 51.45 3 0 10.44 -999 ? O3 GOL E 116 >GLU^E 31 65.73 40.61 46.56 65.62 40.14 44.50 65.67 40.37 45.53 2 0 -2.94 -999 ? O3 GOL E 116s >PRO^E 32 60.90 39.21 49.42 63.09 38.84 49.26 62.00 39.02 49.34 3 0 6.74 -999 ? O2 GOL E 116 >VAL^E 33 65.04 35.28 48.05 66.76 34.15 48.75 65.90 34.71 48.40 3 0 6.93 -999 ? O3 GOL E 116 >PRO^E 34 64.24 35.25 43.70 63.53 34.16 45.53 63.89 34.71 44.61 3 0 -4.23 -999 ? O2 GOL E 116s >GLY^E 35 61.60 30.49 46.35 61.94 30.99 46.85 61.77 30.74 46.60 1 0 9.00 -999 ? O2 GOL E 116 >LEU^E 36 64.46 30.78 49.92 64.80 29.28 51.50 64.63 30.03 50.71 3 0 11.64 -999 ? O2 GOL E 116 >GLY^E 38 62.47 33.68 55.24 62.80 33.80 54.52 62.63 33.74 54.88 1 0 13.39 -999 ? O2 GOL E 116 >GLN^E 39 67.14 32.40 53.55 68.75 31.27 52.59 67.95 31.84 53.07 2 0 12.54 -999 ? O3 GOL E 116 >VAL^E 40 66.48 38.01 52.00 66.07 39.28 53.72 66.27 38.64 52.86 3 0 10.40 -999 ? O2 GOL E 116 >GLN^E 41 68.53 38.05 47.42 68.65 36.45 46.00 68.59 37.25 46.71 2 0 -4.62 -999 ? O3 GOL E 116s >GLY^E 42 70.60 42.31 48.22 71.24 41.97 48.55 70.92 42.14 48.38 1 0 8.30 -999 ? O3 GOL E 116 >ILE^E 43 73.36 45.72 46.94 73.53 46.83 46.00 73.45 46.28 46.47 3 0 11.52 -999 ? O3 GOL E 116 >LYS^E 44 74.62 47.31 51.02 77.21 47.95 56.85 75.92 47.63 53.94 2 0 20.56 -999 ? O3 GOL E 116 >MET?E 45 75.63 50.75 49.68 73.63 51.28 45.94 74.63 51.01 47.81 2 0 14.28 -999 ? C1 GOL E 117 >GLU^E 46 78.69 51.00 53.28 80.34 50.06 54.17 79.52 50.53 53.72 2 0 21.82 -999 ? O3 GOL E 116 >GLU^E 47 77.25 57.90 53.70 76.33 59.41 52.52 76.79 58.65 53.11 2 0 15.97 -999 ? O3 GOL J 118 >GLY^E 48 81.50 57.22 49.60 80.92 56.75 49.30 81.21 56.99 49.45 1 0 19.68 -999 ? O2 GOL F 116 >GLY^E 49 80.79 54.50 47.03 80.89 54.21 47.74 80.84 54.36 47.39 1 0 17.86 -999 ? O2 GOL F 116 >VAL^E 50 81.66 51.24 48.79 83.06 50.50 50.30 82.36 50.87 49.54 3 0 21.20 -999 ? C1 GOL E 117 >ALA^E 51 79.17 48.42 48.18 78.55 48.37 46.82 78.86 48.39 47.50 2 0 16.51 -999 ? O3 GOL E 116 >SER^E 52 78.88 44.87 49.42 78.42 45.19 51.75 78.65 45.03 50.58 2 0 16.82 -999 ? O3 GOL E 116 >SER^E 53 76.66 41.84 48.74 77.51 40.98 46.62 77.08 41.41 47.68 2 0 12.28 -999 ? O3 GOL E 116 >VAL^E 54 74.01 40.54 51.17 72.83 41.75 52.53 73.42 41.14 51.85 3 0 12.17 -999 ? O3 GOL E 116 >ASN^E 55 72.17 36.52 51.68 71.43 34.51 51.58 71.80 35.52 51.63 2 0 11.12 -999 ? O3 GOL E 116 >MET?E 56 74.68 36.27 47.40 73.45 39.69 45.49 74.07 37.98 46.45 2 0 7.92 -999 ? O3 GOL E 116 >ALA^E 57 76.77 33.70 45.41 76.20 32.27 45.35 76.48 32.99 45.38 2 0 11.89 -999 ? O3 GOL E 116 >THR^E 58 76.77 34.94 41.78 74.69 34.99 41.11 75.73 34.97 41.45 2 0 9.06 -999 ? O3 GOL E 116 >LEU^E 59 77.13 39.59 42.05 76.56 39.93 39.94 76.84 39.76 41.00 3 0 10.74 -999 ? O3 GOL E 116 >VAL^E 60 80.44 40.14 44.99 82.24 39.25 45.85 81.34 39.70 45.42 3 0 15.40 -999 ? O3 GOL E 116 >TYR^E 61 76.92 44.03 44.45 74.80 43.44 42.71 75.86 43.73 43.58 3 0 11.10 -999 ? O3 GOL E 116 >GLU^E 62 83.90 44.28 45.42 85.71 43.46 44.74 84.81 43.87 45.08 2 0 20.24 -999 ? O3 GOL E 116 >SER^E 63 81.20 49.70 44.59 82.45 50.37 42.65 81.82 50.04 43.62 2 0 16.07 -999 ? C1 GOL E 117 >TRP^E 64 77.76 52.27 46.77 76.13 55.82 46.50 76.94 54.04 46.64 3 0 15.56 -999 ? O2 GOL F 116 >GLN^E 66 72.42 57.97 41.28 70.99 58.53 42.76 71.71 58.25 42.02 2 0 8.81 -999 ? O2 GOL F 116 >GLU^E 67 76.90 58.24 37.05 78.57 59.14 36.16 77.74 58.69 36.61 2 0 9.26 -999 ? O2 GOL F 116 >GLY^E 68 71.10 60.64 37.31 71.34 59.90 37.74 71.22 60.27 37.52 1 0 -3.67 -999 ? O2 GOL F 116s >THR^E 69 68.54 57.85 37.36 66.96 58.39 35.98 67.75 58.12 36.67 2 0 -3.40 -999 ? O2 GOL F 116s >LYS^E 70 71.26 55.28 36.49 69.26 54.28 31.47 70.26 54.78 33.98 2 0 -2.96 -999 ? O1 GOL E 117s >LEU^E 71 72.03 52.42 40.19 72.58 51.85 42.22 72.31 52.13 41.21 3 0 9.47 -999 ? C1 GOL E 117 >ILE^E 72 77.37 52.56 37.48 77.32 53.09 36.72 77.35 52.82 37.10 3 0 8.84 -999 ? C1 GOL E 117 >LEU^E 73 76.29 47.73 40.73 74.65 48.24 42.09 75.47 47.98 41.41 3 0 11.01 -999 ? C1 GOL E 117 >THR^E 74 80.81 47.10 40.04 82.20 48.76 40.10 81.51 47.93 40.07 2 0 14.44 -999 ? C1 GOL E 117 >GLY^E 75 82.29 43.97 41.58 82.38 43.92 40.74 82.33 43.95 41.16 1 0 16.69 -999 ? C1 GOL E 117 >LYS^E 76 83.23 40.38 40.79 87.76 42.90 42.13 85.49 41.64 41.46 2 0 21.56 -999 ? C1 GOL E 117 >SER^E 77 81.03 37.80 39.11 79.29 37.24 37.56 80.16 37.52 38.34 2 0 13.88 -999 ? O3 GOL E 116 >ILE^E 78 81.55 33.71 41.42 82.25 33.25 42.64 81.90 33.48 42.03 3 0 16.28 -999 ? O3 GOL E 116 >GLY^E 79 80.40 31.36 37.60 81.19 31.43 37.47 80.80 31.39 37.53 1 0 12.04 -999 ? C3 GOL D 116 >ASN^E 80 80.85 28.69 34.14 78.75 28.92 34.16 79.80 28.81 34.15 2 0 8.38 -999 ? C3 GOL D 116 >GLY^E 81 84.97 28.33 36.81 84.64 29.01 36.66 84.81 28.67 36.74 1 0 14.01 -999 ? O3 GOL D 116 >THR^E 83 85.76 35.06 38.55 86.14 34.88 40.64 85.95 34.97 39.59 2 0 19.37 -999 ? C3 GOL D 116 >ILE^E 84 85.21 38.03 35.06 84.53 37.13 34.03 84.87 37.58 34.55 3 0 18.72 -999 ? C3 GOL D 116 >GLU^E 85 85.86 44.41 37.38 86.09 44.57 39.50 85.98 44.49 38.44 2 0 18.44 -999 ? C1 GOL E 117 >PHE^E 86 79.81 42.55 37.75 78.65 42.95 40.23 79.23 42.75 38.99 3 0 13.80 -999 ? C1 GOL E 117 >VAL^E 87 79.98 46.65 35.74 81.06 48.47 35.23 80.52 47.56 35.49 3 0 11.16 -999 ? C1 GOL E 117 >ASP^E 88 75.37 45.67 36.61 75.79 43.65 36.25 75.58 44.66 36.43 2 0 9.78 -999 ? C3 GOL E 117 >THR^E 89 73.95 49.62 34.96 74.56 51.21 33.68 74.25 50.42 34.32 2 0 -4.51 -999 ? C1 GOL E 117s >MET?E 90 70.34 49.78 36.11 71.22 46.59 37.91 70.78 48.18 37.01 2 0 6.44 -999 ? C3 GOL E 117 >ASP^E 91 66.52 52.38 35.12 67.25 52.58 33.15 66.88 52.48 34.13 2 0 -2.89 -999 ? O2 GOL E 117s >ILE^E 92 67.13 54.69 40.33 67.93 55.08 41.44 67.53 54.89 40.89 3 0 8.49 -999 ? O2 GOL F 116 >ARG^E 94 58.56 53.55 44.69 56.67 55.64 46.00 57.62 54.60 45.35 2 0 13.79 -999 ? O3 GOL F 117 >LEU^E 95 65.13 56.33 45.37 66.94 56.23 46.60 66.03 56.28 45.99 3 0 12.80 -999 ? O2 GOL F 116 >THR^E 96 62.19 56.54 49.15 60.32 55.41 48.98 61.26 55.97 49.06 2 0 16.63 -999 ? O3 GOL F 117 >ALA^E 97 63.14 56.38 52.81 62.36 57.02 53.93 62.75 56.70 53.37 2 0 13.34 -999 ? O3 SO4 K 2 >ASP^E 98 61.47 52.25 53.94 59.58 53.04 53.68 60.53 52.64 53.81 2 0 16.84 -999 ? O3 SO4 K 2 >SER^E 99 62.05 51.48 49.19 59.71 51.01 49.65 60.88 51.25 49.42 2 0 14.77 -999 ? O2 GOL E 116 >LEU^E 100 65.92 50.89 46.52 67.59 51.47 45.21 66.75 51.18 45.86 3 0 13.22 -999 ? C3 GOL E 116 >VAL^E 101 63.06 49.83 42.94 60.93 49.54 42.59 61.99 49.69 42.76 3 0 10.72 -999 ? C1 GOL E 116 >LEU^E 102 66.85 48.46 40.50 68.36 49.42 41.79 67.60 48.94 41.14 3 0 8.56 -999 ? C3 GOL E 117 >ASP^E 103 64.13 48.76 35.58 63.56 47.62 33.89 63.85 48.19 34.73 2 0 -4.34 -999 ? O3 GOL E 117s >ASN^E 104 68.05 44.51 35.83 69.92 43.81 35.09 68.98 44.16 35.46 2 0 5.94 -999 ? O3 GOL E 117 >GLN^E 105 68.81 44.44 30.57 68.97 46.26 29.40 68.89 45.35 29.99 2 0 -3.78 -999 ? O3 GOL E 117s >GLY^E 106 62.71 44.94 32.05 63.21 44.67 32.60 62.96 44.81 32.32 1 0 5.86 -999 ? O3 GOL E 117 >MET?E 107 62.98 42.87 35.24 65.03 39.58 37.18 64.00 41.22 36.21 2 0 3.79 -999 ? C1 GOL E 116 >GLU^E 108 60.35 46.40 39.55 58.35 47.03 39.75 59.35 46.72 39.65 2 0 8.92 -999 ? O1 GOL E 116 >ILE^E 109 65.37 44.37 41.52 66.64 43.62 41.50 66.01 44.00 41.51 3 0 5.22 -999 ? C3 GOL E 116 >ARG^E 110 58.19 45.83 43.90 56.93 48.57 43.08 57.56 47.20 43.49 2 0 11.17 -999 ? O1 GOL E 116 >TYR^E 111 66.56 46.08 46.63 68.39 44.69 45.08 67.47 45.39 45.85 3 0 8.06 -999 ? O3 GOL E 116 >ALA^E 112 63.21 47.30 51.22 62.24 46.49 52.05 62.72 46.90 51.64 2 0 12.29 -999 ? O2 GOL E 116 >LYS^E 113 65.71 49.12 53.44 67.39 54.88 53.84 66.55 52.00 53.64 2 0 14.76 -999 ? O3 SO4 K 2 >GLN^E 114 68.02 44.79 55.49 69.52 43.33 55.88 68.77 44.06 55.68 2 0 14.77 -999 ? O3 GOL E 116 >GLY^F 0 61.54 80.44 25.00 62.09 80.68 24.39 61.81 80.56 24.69 1 0 -3.39 -999 ? O3 GOL F 118s >ALA^F 23 64.89 78.95 25.94 65.42 78.78 27.35 65.16 78.87 26.65 2 0 -4.56 -999 ? O3 GOL F 118s >SER^F 24 66.17 76.06 23.84 67.40 75.06 21.97 66.79 75.56 22.90 2 0 7.55 -999 ? O3 GOL F 118 >ILE^F 25 66.41 71.54 25.40 66.14 70.21 25.47 66.28 70.87 25.44 3 0 8.02 -999 ? O3 GOL F 118 >VAL^F 26 70.31 72.76 22.98 70.64 72.88 20.82 70.48 72.82 21.90 3 0 10.90 -999 ? O3 GOL F 118 >GLY^F 27 73.46 73.10 25.11 73.19 72.29 25.11 73.33 72.70 25.11 1 0 12.80 -999 ? O3 GOL F 118 >SER^F 28 75.61 71.35 27.71 77.76 70.56 28.51 76.69 70.96 28.11 2 0 12.44 -999 ? O3 GOL F 116 >TRP^F 29 71.27 70.51 28.53 69.99 73.88 30.11 70.63 72.19 29.32 3 0 10.46 -999 ? O2 SO4 F 3 >VAL^F 30 75.81 69.47 33.95 77.64 70.44 33.24 76.73 69.96 33.60 3 0 10.16 -999 ? O3 GOL F 116 >GLU^F 31 75.03 66.57 37.97 73.50 65.27 38.64 74.26 65.92 38.30 2 0 6.75 -999 ? O3 GOL F 116 >PRO^F 32 77.58 70.24 41.53 78.03 68.78 39.90 77.80 69.51 40.72 3 0 9.17 -999 ? O1 SO4 J 12 >VAL^F 33 80.08 65.04 40.49 81.60 64.01 39.33 80.84 64.53 39.91 3 0 12.74 -999 ? O3 GOL F 116 >PRO^F 34 77.08 63.24 43.16 79.18 64.00 43.33 78.13 63.62 43.25 3 0 12.66 -999 ? O3 GOL F 116 >GLY^F 35 82.43 63.25 45.97 82.43 63.82 45.42 82.43 63.54 45.69 1 0 15.11 -999 ? O1 SO4 J 12 >LEU^F 36 85.09 64.44 42.23 86.39 62.72 42.00 85.74 63.58 42.12 3 0 16.08 -999 ? O1 SO4 J 12 >GLY^F 38 85.26 71.00 40.94 84.87 70.31 40.92 85.07 70.66 40.93 1 0 9.84 -999 ? O2 SO4 J 12 >GLN^F 39 85.94 66.44 39.09 86.97 66.11 37.25 86.45 66.28 38.17 2 0 16.05 -999 ? O2 SO4 J 12 >VAL^F 40 80.87 68.21 36.71 80.89 70.17 35.77 80.88 69.19 36.24 3 0 12.16 -999 ? O1 SO4 J 12 >GLN^F 41 77.83 64.21 36.67 77.86 62.52 37.96 77.85 63.37 37.31 2 0 9.01 -999 ? O3 GOL F 116 >GLY^F 42 76.05 65.61 32.45 76.64 65.24 32.04 76.35 65.42 32.24 1 0 7.02 -999 ? O3 GOL F 116 >ILE^F 43 73.40 64.93 28.79 72.49 63.78 28.54 72.94 64.36 28.66 3 0 6.18 -999 ? O3 GOL F 116 >LYS^F 44 75.52 67.77 25.84 80.25 69.98 22.16 77.89 68.88 24.00 2 0 17.23 -999 ? O3 GOL F 116 >MET?F 45 72.58 68.11 23.40 69.17 67.36 25.92 70.87 67.73 24.66 2 0 9.24 -999 ? O3 GOL F 116 >GLU^F 46 75.75 68.76 20.07 77.43 68.04 19.05 76.59 68.40 19.56 2 0 17.08 -999 ? O1 GOL F 116 >GLU^F 47 71.04 73.25 16.72 68.94 73.35 16.95 69.99 73.30 16.84 2 0 12.39 -999 ? O3 GOL F 118 >GLY^F 48 70.50 67.69 14.84 70.28 67.66 15.63 70.39 67.67 15.23 1 0 13.47 -999 ? O2 GOL F 20 >GLY^F 49 69.67 65.47 17.80 70.42 65.60 17.68 70.04 65.53 17.74 1 0 10.53 -999 ? O2 GOL F 20 >VAL^F 50 73.12 64.19 18.78 75.08 63.86 17.83 74.10 64.02 18.31 3 0 12.52 -999 ? O3 GOL F 20 >ALA^F 51 73.62 63.86 22.55 72.48 63.30 23.41 73.05 63.58 22.98 2 0 9.26 -999 ? O1 GOL F 116 >SER^F 52 76.86 62.99 24.26 78.35 64.78 23.72 77.61 63.88 23.99 2 0 13.10 -999 ? O1 GOL F 116 >SER^F 53 78.06 62.19 27.77 77.58 59.80 27.97 77.82 60.99 27.87 2 0 9.10 -999 ? O1 GOL F 116 >VAL^F 54 79.98 64.81 29.70 79.70 66.99 29.66 79.84 65.90 29.68 3 0 11.25 -999 ? O3 GOL F 116 >ASN^F 55 82.77 64.21 33.09 84.00 63.60 34.68 83.39 63.91 33.89 2 0 14.16 -999 ? O3 GOL F 116 >MET?F 56 80.62 59.75 32.53 76.62 61.14 33.34 78.62 60.44 32.93 2 0 6.82 -999 ? O3 GOL F 116 >ALA^F 57 82.59 56.57 31.78 83.68 55.99 32.70 83.13 56.28 32.24 2 0 13.67 -999 ? O1 GOL E 117 >THR^F 58 79.97 53.84 31.75 79.58 52.31 33.22 79.77 53.07 32.49 2 0 9.07 -999 ? O1 GOL E 117 >LEU^F 59 76.25 56.74 30.72 74.73 56.11 32.09 75.49 56.43 31.40 3 0 6.64 -999 ? O1 GOL E 117 >VAL^F 60 77.45 56.68 26.33 78.87 55.72 25.01 78.16 56.20 25.67 3 0 10.20 -999 ? O1 GOL E 117 >TYR^F 61 73.51 60.10 27.27 72.23 59.52 29.68 72.87 59.81 28.48 3 0 -4.62 -999 ? O1 GOL F 116s >GLU^F 62 74.91 56.84 21.42 74.68 54.85 20.85 74.80 55.84 21.13 2 0 9.46 -999 ? O2 GOL C 119 >SER^F 63 70.68 61.09 20.96 68.79 59.63 20.37 69.74 60.36 20.67 2 0 5.63 -999 ? O3 GOL F 20 >TRP^F 64 70.06 65.93 21.67 67.24 68.58 21.07 68.65 67.26 21.37 3 0 11.22 -999 ? O2 GOL F 20 >LYS^F 65 64.46 64.24 21.12 66.11 60.19 17.76 65.29 62.21 19.44 2 0 -4.68 -999 ? O2 GOL F 20s >GLN^F 66 61.37 68.86 23.86 61.93 70.84 24.28 61.65 69.85 24.07 2 0 6.60 -999 ? O3 GOL F 118 >GLU^F 67 58.72 63.72 20.73 58.05 61.72 20.40 58.38 62.72 20.56 2 0 5.70 -999 ? O2 GOL F 20 >GLY^F 68 56.09 68.55 23.66 56.95 68.37 23.70 56.52 68.46 23.68 1 0 -3.63 -999 ? O1 GOL G 116s >THR^F 69 57.69 68.90 27.09 56.19 69.88 28.23 56.94 69.39 27.66 2 0 -3.13 -999 ? O2 GOL G 116s >LYS^F 70 58.81 65.27 27.09 56.43 61.75 29.39 57.62 63.51 28.24 2 0 -2.72 -999 ? O2 GOL F 117s >LEU^F 71 63.60 65.21 27.53 65.63 65.85 26.99 64.62 65.53 27.26 3 0 8.23 -999 ? C3 GOL F 116 >ILE^F 72 62.90 60.58 24.01 62.02 60.56 23.71 62.46 60.57 23.86 3 0 4.85 -999 ? O2 GOL F 20 >LEU^F 73 68.12 60.64 26.85 68.48 62.67 27.55 68.30 61.66 27.20 3 0 4.55 -999 ? O1 GOL F 116 >THR^F 74 69.08 57.22 23.98 68.28 57.27 21.94 68.68 57.25 22.96 2 0 4.49 -999 ? O3 GOL F 20 >GLY^F 75 72.51 55.68 24.34 71.92 55.08 24.47 72.22 55.38 24.41 1 0 8.02 -999 ? O1 GOL E 117 >LYS^F 76 74.27 52.59 25.58 78.25 51.65 20.72 76.26 52.12 23.15 2 0 12.27 -999 ? O2 GOL C 119 >SER^F 77 75.73 51.41 28.86 74.22 49.81 29.81 74.97 50.61 29.34 2 0 4.18 -999 ? O1 GOL E 117 >ILE^F 78 80.41 50.47 28.46 81.44 51.02 27.72 80.93 50.75 28.09 3 0 10.65 -999 ? O1 GOL E 117 >GLY^F 79 79.97 46.64 30.97 80.38 46.74 30.15 80.17 46.69 30.56 1 0 10.47 -999 ? C1 GOL E 117 >ASN^F 80 83.81 43.64 31.72 84.85 44.77 33.19 84.32 44.21 32.45 2 0 15.68 -999 ? C1 GOL E 117 >GLY^F 81 81.01 42.11 28.57 80.89 42.93 28.64 80.95 42.52 28.60 1 0 14.12 -999 ? C1 GOL E 117 >THR^F 83 77.17 47.05 25.80 78.53 47.81 24.28 77.85 47.43 25.04 2 0 11.08 -999 ? O1 GOL E 117 >ILE^F 84 72.70 46.91 27.07 71.93 45.88 27.74 72.31 46.39 27.40 3 0 6.27 -999 ? C2 GOL E 117 >GLU^F 85 71.71 50.46 21.76 72.18 52.48 21.44 71.95 51.47 21.60 2 0 6.36 -999 ? O2 GOL C 119 >PHE^F 86 70.07 53.64 27.86 71.74 55.88 28.02 70.91 54.76 27.94 3 0 -4.37 -999 ? O1 GOL E 117s >VAL^F 87 65.90 54.62 25.88 64.60 54.59 24.10 65.25 54.61 24.99 3 0 5.48 -999 ? O2 GOL C 119 >ASP^F 88 65.99 57.47 29.67 67.40 56.07 30.41 66.69 56.77 30.04 2 0 -3.39 -999 ? O1 GOL F 116s >THR^F 89 61.88 59.19 28.83 60.15 58.70 27.64 61.02 58.95 28.23 2 0 -3.77 -999 ? O2 GOL F 117s >MET?F 90 61.30 62.10 31.20 65.38 62.60 31.14 63.34 62.35 31.17 2 0 4.11 -999 ? C3 GOL F 116 >ASP^F 91 58.07 65.31 32.55 56.79 63.71 32.06 57.43 64.51 32.30 2 0 -3.64 -999 ? O3 GOL F 117s >ILE^F 92 61.23 69.40 29.97 62.06 69.85 28.90 61.64 69.62 29.43 3 0 7.39 -999 ? O2 GOL F 118 >LYS^F 93 59.81 70.70 34.34 55.98 68.02 36.13 57.90 69.36 35.24 2 0 8.17 -999 ? O3 GOL F 117 >ARG^F 94 63.34 76.20 36.66 62.12 79.03 36.77 62.73 77.61 36.71 2 0 -2.93 -999 ? O3 SO4 F 10s >LEU^F 95 63.49 74.47 29.67 64.79 74.11 27.95 64.14 74.29 28.81 3 0 -4.25 -999 ? C3 GOL F 118s >THR^F 96 65.64 78.50 31.05 65.67 78.89 33.20 65.66 78.69 32.13 2 0 -2.98 -999 ? O2 SO4 F 3s >ALA^F 97 68.84 79.98 29.59 69.16 81.50 29.42 69.00 80.74 29.51 2 0 6.17 -999 ? O2 SO4 F 3 >ASP^F 98 70.97 79.67 33.66 71.67 81.46 32.79 71.32 80.56 33.22 2 0 5.04 -999 ? O2 SO4 F 3 >SER^F 99 68.59 75.74 34.11 68.57 77.18 36.03 68.58 76.46 35.07 2 0 -2.98 -999 ? O3 SO4 F 3s >LEU^F 100 67.83 71.65 32.06 66.94 70.26 30.60 67.39 70.95 31.33 3 0 9.11 -999 ? O3 GOL F 119 >VAL^F 101 64.96 70.42 35.60 64.26 71.17 37.53 64.61 70.80 36.56 3 0 8.27 -999 ? O3 GOL F 119 >LEU^F 102 64.88 66.15 33.76 65.78 66.56 31.84 65.33 66.35 32.80 3 0 5.82 -999 ? C3 GOL F 116 >ASP^F 103 60.25 64.87 36.73 59.47 63.53 38.20 59.86 64.20 37.47 2 0 -5.66 -999 ? O3 GOL F 117s >ASN^F 104 63.11 60.02 35.00 63.04 58.24 33.82 63.07 59.13 34.41 2 0 4.93 -999 ? C3 GOL F 117 >GLY^F 106 59.36 60.82 40.23 59.96 60.86 39.71 59.66 60.84 39.97 1 0 6.95 -999 ? O3 GOL F 117 >MET?F 107 63.18 61.03 40.08 66.57 60.50 41.27 64.88 60.77 40.68 2 0 7.77 -999 ? O2 GOL F 116 >GLU^F 108 64.06 67.13 40.49 63.48 68.47 42.01 63.77 67.80 41.25 2 0 11.97 -999 ? O3 SO4 F 3 >ILE^F 109 68.16 65.08 36.86 68.19 64.22 36.63 68.18 64.65 36.75 3 0 4.19 -999 ? O3 GOL F 116 >ARG^F 110 67.02 70.85 41.45 65.12 73.16 40.55 66.07 72.00 41.00 2 0 6.93 -999 ? O3 SO4 F 3 >TYR^F 111 71.36 68.56 34.11 71.67 65.82 33.88 71.51 67.19 33.99 3 0 -5.06 -999 ? O3 GOL F 116s >ALA^F 112 72.94 73.97 35.11 73.92 74.49 36.16 73.43 74.23 35.63 2 0 8.72 -999 ? O2 SO4 F 3 >LYS^F 113 73.91 75.22 31.64 71.26 76.18 26.56 72.58 75.70 29.10 2 0 9.96 -999 ? O3 GOL F 118 >GLN^F 114 79.71 73.64 30.35 80.58 71.72 30.74 80.15 72.68 30.54 2 0 14.45 -999 ? O3 GOL F 116 >LYS^F 115 78.56 77.76 28.17 73.77 81.43 29.86 76.17 79.59 29.01 2 0 8.38 -999 ? O2 SO4 F 3 >GLY^G 0 35.81 82.90 20.16 35.29 82.32 19.83 35.55 82.61 20.00 1 0 11.38 -999 ? O2 SO4 G 19 >ALA^G 23 38.06 80.75 17.99 39.51 81.05 17.68 38.79 80.90 17.84 2 0 7.96 -999 ? O2 SO4 G 19 >SER^G 24 37.63 76.97 18.24 36.68 74.81 17.66 37.16 75.89 17.95 2 0 14.03 -999 ? O2 SO4 G 19 >ILE^G 25 40.56 74.25 21.04 40.97 73.40 22.08 40.76 73.82 21.56 3 0 12.97 -999 ? C3 GOL G 116 >VAL^G 26 39.52 72.15 16.91 37.68 71.06 16.44 38.60 71.61 16.67 3 0 15.38 -999 ? O2 SO4 G 19 >GLY^G 27 42.26 71.79 14.32 42.47 71.36 15.02 42.37 71.57 14.67 1 0 13.88 -999 ? O2 SO4 G 19 >SER^G 28 45.91 70.74 13.88 45.68 68.89 12.38 45.80 69.81 13.13 2 0 15.62 -999 ? O3 GOL G 116 >TRP^G 29 45.37 72.71 17.81 45.01 76.51 16.96 45.19 74.61 17.39 3 0 10.37 -999 ? O2 SO4 G 19 >VAL^G 30 52.09 72.42 15.41 51.92 71.93 13.24 52.01 72.18 14.32 3 0 12.70 -999 ? C1 GOL G 116 >GLU^G 31 56.03 72.35 18.54 56.65 72.29 20.56 56.34 72.32 19.55 2 0 7.86 -999 ? C1 GOL G 116 >PRO^G 32 59.03 75.86 15.07 58.36 73.73 15.39 58.69 74.79 15.23 3 0 11.33 -999 ? O3 GOL F 118 >VAL^G 33 60.71 70.22 16.18 60.58 68.17 15.41 60.65 69.20 15.79 3 0 11.89 -999 ? O2 GOL F 20 >PRO^G 34 61.76 71.05 20.38 62.79 70.88 18.40 62.28 70.97 19.39 3 0 9.11 -999 ? O3 GOL F 118 >GLY^G 35 66.88 70.31 17.29 66.23 70.40 16.83 66.56 70.35 17.06 1 0 12.39 -999 ? O3 GOL F 118 >LEU^G 36 64.71 68.30 13.83 65.09 66.49 12.71 64.90 67.40 13.27 3 0 11.58 -999 ? O2 GOL F 20 >GLY^G 38 62.33 72.53 9.03 62.18 72.16 9.70 62.25 72.35 9.36 1 0 17.60 -999 ? O3 GOL F 118 >GLN^G 39 61.74 68.02 10.07 61.06 67.71 8.10 61.40 67.87 9.08 2 0 14.90 -999 ? O2 BGOL C 116 >VAL^G 40 56.96 70.26 12.72 55.68 71.32 11.27 56.32 70.79 11.99 3 0 14.80 -999 ? C1 GOL G 116 >GLN^G 41 56.86 68.72 17.51 58.22 67.85 18.89 57.54 68.29 18.20 2 0 8.55 -999 ? O1 GOL G 116 >GLY^G 42 52.09 68.77 17.58 52.04 68.04 17.32 52.06 68.41 17.45 1 0 8.76 -999 ? C1 GOL G 116 >ILE^G 43 48.19 67.98 19.69 47.28 68.44 20.77 47.73 68.21 20.23 3 0 7.51 -999 ? O3 GOL G 116 >LYS^G 44 45.38 67.35 16.13 43.04 64.62 10.93 44.21 65.99 13.53 2 0 17.61 -999 ? O1 GOL B 116 >MET?G 45 42.15 67.91 18.05 43.13 70.07 21.61 42.64 68.99 19.83 2 0 9.61 -999 ? O3 GOL G 116 >GLU^G 46 39.97 64.96 14.96 39.76 63.00 14.20 39.87 63.98 14.58 2 0 17.29 -999 ? O3 GOL G 116 >GLY^G 48 33.94 65.11 19.51 34.63 65.48 19.70 34.29 65.29 19.60 1 0 12.99 -999 ? O3 SO4 H 16 >GLY^G 49 37.10 64.82 21.61 37.22 64.56 20.91 37.16 64.69 21.26 1 0 10.76 -999 ? O3 SO4 H 16 >VAL^G 50 39.51 62.61 19.65 39.41 60.92 18.25 39.46 61.77 18.95 3 0 14.14 -999 ? O3 SO4 H 16 >ALA^G 51 43.12 63.92 19.81 43.62 64.52 21.12 43.37 64.22 20.46 2 0 9.47 -999 ? O3 GOL G 116 >SER^G 52 46.12 62.48 17.95 45.52 62.92 15.65 45.82 62.70 16.80 2 0 13.21 -999 ? O3 GOL G 116 >SER^G 53 49.82 63.21 17.85 50.74 62.34 19.89 50.28 62.77 18.87 2 0 8.73 -999 ? O3 GOL G 116 >VAL^G 54 51.44 64.84 14.81 50.55 66.48 13.62 51.00 65.66 14.22 3 0 12.43 -999 ? C1 GOL G 116 >ASN^G 55 55.59 64.54 13.22 54.72 64.99 11.34 55.15 64.77 12.28 2 0 12.46 -999 ? O3 BGOL C 116 >MET?G 56 55.60 62.31 17.66 54.90 65.85 19.98 55.25 64.08 18.82 2 0 6.66 -999 ? O1 GOL G 116 >ALA^G 57 56.35 58.71 18.66 57.66 58.06 18.18 57.00 58.39 18.42 2 0 4.62 -999 ? C1 GOL F 20 >THR^G 58 56.75 58.62 22.44 58.51 58.69 23.68 57.63 58.65 23.06 2 0 4.99 -999 ? C1 GOL F 20 >LEU^G 59 54.40 62.65 23.43 53.34 64.13 24.62 53.87 63.39 24.03 3 0 -4.46 -999 ? O1 GOL G 116s >VAL^G 60 50.82 59.57 22.01 50.89 57.50 21.19 50.85 58.54 21.60 3 0 10.27 -999 ? O3 GOL G 116 >TYR^G 61 48.32 64.10 22.62 49.94 65.87 23.97 49.13 64.98 23.29 3 0 -4.62 -999 ? O3 GOL G 116s >GLU^G 62 45.32 57.86 23.04 45.22 56.07 24.19 45.27 56.97 23.61 2 0 12.60 -999 ? O3 GOL G 116 >SER^G 63 41.67 62.62 23.66 40.94 61.92 25.88 41.31 62.27 24.77 2 0 8.61 -999 ? O3 SO4 H 16 >TRP^G 64 40.38 66.68 21.43 37.98 69.75 21.79 39.18 68.21 21.61 3 0 11.62 -999 ? O3 SO4 H 16 >LYS^G 65 38.44 68.13 26.67 34.13 66.16 30.81 36.29 67.14 28.74 2 0 -2.76 -999 ? O3 SO4 H 16s >GLN^G 66 38.53 74.18 26.67 38.19 75.65 25.16 38.36 74.91 25.92 2 0 9.25 -999 ? O3 GOL H 117 >GLU^G 67 36.72 70.34 31.55 36.94 68.74 32.93 36.83 69.54 32.24 2 0 -3.01 -999 ? O4 SO4 H 16s >GLY^G 68 36.74 76.53 31.39 37.17 76.04 30.80 36.96 76.28 31.09 1 0 -3.58 -999 ? O3 GOL H 117s >THR^G 69 40.19 77.86 30.39 40.58 79.65 31.56 40.38 78.75 30.97 2 0 -3.70 -999 ? O3 GOL H 117s >LYS^G 70 41.78 74.43 31.15 44.13 75.64 36.13 42.96 75.03 33.64 2 0 -4.32 -999 ? O1 GOL H 117s >LEU^G 71 43.55 72.25 27.37 43.47 71.38 25.41 43.51 71.81 26.39 3 0 8.36 -999 ? C3 GOL G 116 >ILE^G 72 41.60 67.63 30.52 40.99 67.21 31.69 41.30 67.42 31.10 3 0 5.66 -999 ? O4 SO4 H 16 >LEU^G 73 45.95 66.50 26.66 45.88 68.06 25.08 45.91 67.28 25.87 3 0 4.69 -999 ? O3 GOL G 116 >THR^G 74 44.75 62.13 27.74 42.73 61.46 28.00 43.74 61.79 27.87 2 0 8.61 -999 ? O1 SO4 H 16 >GLY^G 75 47.10 59.70 26.10 47.13 59.57 26.92 47.11 59.63 26.51 1 0 8.23 -999 ? O3 GOL G 116 >LYS^G 76 49.96 57.27 26.54 45.80 54.15 25.88 47.88 55.71 26.21 2 0 11.77 -999 ? O1 GOL F 117 >SER^G 77 53.70 57.58 26.79 55.76 58.27 27.77 54.73 57.93 27.28 2 0 -3.74 -999 ? O1 GOL F 117s >ILE^G 78 54.44 54.04 23.73 53.43 53.16 23.12 53.93 53.60 23.43 3 0 5.79 -999 ? O3 SO4 C 11 >GLY^G 79 58.85 53.33 24.90 58.38 52.86 25.44 58.62 53.10 25.17 1 0 3.99 -999 ? O3 SO4 C 11 >ASN^G 80 61.53 50.94 27.58 63.38 51.93 27.55 62.45 51.43 27.56 2 0 6.07 -999 ? O2 GOL E 117 >GLY^G 81 58.31 47.97 25.53 58.25 48.63 26.00 58.28 48.30 25.77 1 0 6.00 -999 ? O3 SO4 C 11 >GLN^G 82 57.21 50.89 29.81 57.78 50.79 31.88 57.50 50.84 30.84 2 0 7.43 -999 ? C1 GOL F 117 >THR^G 83 52.92 51.96 27.87 51.40 51.63 26.35 52.16 51.79 27.11 2 0 9.23 -999 ? O3 SO4 C 11 >ILE^G 84 53.28 55.24 31.29 54.16 55.46 32.46 53.72 55.35 31.88 3 0 -3.39 -999 ? O1 GOL F 117s >GLU^G 85 46.99 54.28 30.51 46.65 54.14 28.44 46.82 54.21 29.47 2 0 10.06 -999 ? O1 GOL F 117 >PHE^G 86 49.69 61.27 29.42 49.59 62.19 26.78 49.64 61.73 28.10 3 0 5.56 -999 ? O3 GOL G 116 >VAL^G 87 46.05 62.68 31.92 44.05 62.35 32.64 45.05 62.51 32.28 3 0 8.26 -999 ? O1 SO4 H 16 >ASP^G 88 48.68 66.49 30.59 50.25 65.14 30.51 49.46 65.82 30.55 2 0 -3.91 -999 ? O3 GOL G 116s >THR^G 89 45.97 69.40 32.55 44.42 69.58 33.99 45.20 69.49 33.27 2 0 8.37 -999 ? O4 SO4 H 16 >MET?G 90 47.16 72.77 31.23 48.43 71.03 27.76 47.79 71.90 29.50 2 0 -3.78 -999 ? C3 GOL G 116s >ASP^G 91 46.54 77.42 31.94 46.15 77.02 33.96 46.35 77.22 32.95 2 0 6.47 -999 ? O1 GOL H 117 >ILE^G 92 43.64 77.57 26.93 42.79 77.05 25.88 43.22 77.31 26.41 3 0 8.86 -999 ? O2 GOL H 117 >LYS^G 93 46.78 81.13 27.52 47.96 82.04 32.61 47.37 81.58 30.06 2 0 7.40 -999 ? C3 GOL I 117 >ARG^G 94 47.93 84.27 21.49 47.19 87.18 20.78 47.56 85.73 21.13 2 0 -3.88 -999 ? O4 SO4 G 19s >LEU^G 95 42.42 79.88 21.97 41.47 78.18 20.97 41.94 79.03 21.47 3 0 8.88 -999 ? O2 SO4 G 19 >THR^G 96 42.96 82.45 17.97 44.70 83.74 17.97 43.83 83.09 17.97 2 0 -2.53 -999 ? O2 SO4 G 19s >ALA^G 97 42.35 81.29 14.39 41.83 82.16 13.24 42.09 81.73 13.82 2 0 6.21 -999 ? O2 SO4 G 19 >ASP^G 98 46.84 82.21 13.34 45.78 83.00 11.71 46.31 82.61 12.52 2 0 4.90 -999 ? O1 SO4 G 19 >SER^G 99 47.64 80.35 17.42 47.59 82.61 18.31 47.61 81.48 17.87 2 0 -2.83 -999 ? O4 SO4 G 19s >LEU^G 100 46.81 76.81 20.30 45.75 75.54 21.73 46.28 76.17 21.01 3 0 9.80 -999 ? O2 SO4 G 19 >VAL^G 101 49.42 78.84 23.58 50.66 80.60 23.85 50.04 79.72 23.71 3 0 8.33 -999 ? O4 SO4 G 19 >LEU^G 102 49.24 74.82 26.01 47.54 73.91 25.00 48.39 74.36 25.51 3 0 6.77 -999 ? C3 GOL G 116 >ASP^G 103 50.76 77.82 30.62 52.38 78.17 31.93 51.57 78.00 31.28 2 0 6.35 -999 ? O1 GOL F 118 >ASN^G 104 52.03 72.02 30.64 51.79 70.18 31.65 51.91 71.10 31.14 2 0 -3.99 -999 ? O2 GOL G 116s >GLN^G 105 53.35 72.78 37.24 51.85 73.78 38.42 52.60 73.28 37.83 2 0 9.68 -999 ? O2 GOL F 119 >GLY^G 106 55.17 76.77 33.87 54.95 76.23 33.33 55.06 76.50 33.60 1 0 3.94 -999 ? O2 GOL F 119s >MET?G 107 56.29 75.09 30.64 59.43 73.83 30.90 57.86 74.46 30.77 2 0 3.52 -999 ? O3 GOL F 119s >GLU^G 108 54.22 79.21 26.60 54.31 81.28 26.83 54.26 80.25 26.72 2 0 -5.41 -999 ? O1 GOL F 118s >ILE^G 109 53.39 74.21 24.18 53.44 73.53 24.72 53.41 73.87 24.45 3 0 5.58 -999 ? O2 GOL G 116 >ARG^G 110 55.38 81.04 22.33 53.55 83.48 22.85 54.47 82.26 22.59 2 0 7.47 -999 ? O4 SO4 G 19 >TYR^G 111 50.97 73.92 19.54 51.73 71.58 20.88 51.35 72.75 20.21 3 0 7.96 -999 ? C1 GOL G 116 >ALA^G 112 50.43 77.54 15.10 51.54 78.00 14.13 50.99 77.77 14.62 2 0 7.78 -999 ? O1 SO4 G 19 >LYS^G 113 47.41 76.25 13.18 41.85 75.79 14.18 44.63 76.02 13.68 2 0 10.40 -999 ? O2 SO4 G 19 >GLN^G 114 50.01 71.67 9.92 50.16 69.56 10.22 50.09 70.61 10.07 2 0 16.39 -999 ? O1 SO4 G 19 >ALA^H 23 24.15 90.30 41.74 24.16 89.87 40.29 24.15 90.09 41.02 2 0 13.89 -999 ? O3 GOL H 116 >SER^H 24 26.10 87.87 43.91 26.46 86.47 45.85 26.28 87.17 44.88 2 0 14.42 -999 ? O3 SO4 I 8 >ILE^H 25 30.19 85.67 42.41 31.58 85.33 42.31 30.88 85.50 42.36 3 0 11.45 -999 ? O1 GOL H 118 >VAL^H 26 27.43 82.71 45.00 27.14 82.51 47.14 27.29 82.61 46.07 3 0 13.00 -999 ? O1 GOL H 118 >GLY^H 27 25.80 79.96 42.96 26.64 79.88 42.94 26.22 79.92 42.95 1 0 15.03 -999 ? O3 GOL H 117 >SER^H 28 26.43 77.33 40.30 25.76 75.39 41.57 26.09 76.36 40.94 2 0 14.71 -999 ? O3 GOL H 117 >TRP^H 29 29.04 80.89 39.46 26.51 83.46 37.89 27.77 82.17 38.67 3 0 11.45 -999 ? O3 GOL H 117 >VAL^H 30 27.92 76.23 34.10 26.21 75.16 34.93 27.06 75.69 34.51 3 0 11.13 -999 ? O3 GOL H 117 >GLU^H 31 30.98 74.97 30.28 33.01 75.47 29.76 31.99 75.22 30.02 2 0 7.09 -999 ? O3 GOL H 117 >PRO^H 32 26.52 74.62 26.63 27.51 73.54 28.32 27.02 74.08 27.48 3 0 13.30 -999 ? O3 GOL H 117 >VAL^H 33 29.39 69.67 27.99 29.74 68.02 29.32 29.57 68.84 28.66 3 0 8.44 -999 ? O3 SO4 H 16 >PRO^H 34 32.55 70.17 24.96 30.38 69.65 25.06 31.46 69.91 25.01 3 0 9.98 -999 ? O3 SO4 H 16 >GLY^H 35 28.98 66.43 22.65 28.60 66.72 23.26 28.79 66.57 22.96 1 0 12.09 -999 ? O3 SO4 H 16 >LEU^H 36 27.37 65.06 26.85 28.65 63.33 27.11 28.01 64.20 26.98 3 0 9.70 -999 ? O3 SO4 H 16 >GLU^H 37 20.99 67.47 23.95 19.65 66.92 22.39 20.32 67.19 23.17 2 0 15.30 -999 ? O3 SO4 P 14 >GLY^H 38 21.57 67.31 28.65 22.35 67.46 28.54 21.96 67.39 28.59 1 0 14.77 -999 ? O2 SO4 H 16 >GLN^H 39 25.33 65.26 30.44 26.83 63.80 30.82 26.08 64.53 30.63 2 0 8.87 -999 ? O2 SO4 H 16 >VAL^H 40 26.55 70.92 31.77 24.86 72.04 32.62 25.71 71.48 32.19 3 0 11.69 -999 ? O2 SO4 H 16 >GLN^H 41 31.29 71.58 31.50 32.76 70.71 30.24 32.03 71.15 30.87 2 0 6.99 -999 ? O3 SO4 H 16 >GLY^H 42 31.14 74.22 35.70 31.21 73.55 36.16 31.18 73.89 35.93 1 0 8.35 -999 ? O3 GOL H 117 >ILE^H 43 33.07 76.54 39.17 34.50 76.94 39.31 33.79 76.74 39.24 3 0 6.76 -999 ? C2 GOL H 117 >LYS^H 44 29.67 75.78 42.27 26.46 71.56 45.02 28.06 73.67 43.65 2 0 15.29 -999 ? O2 SO4 H 16 >MET?H 45 30.73 78.64 44.52 32.69 81.34 41.88 31.71 79.99 43.20 2 0 9.30 -999 ? O1 GOL H 118 >GLU^H 46 28.94 75.89 47.89 29.00 74.08 49.01 28.97 74.98 48.45 2 0 13.23 -999 ? O1 GOL H 118 >GLY^H 48 32.06 80.13 53.21 32.17 80.30 52.42 32.11 80.22 52.82 1 0 9.95 -999 ? O1 GOL H 118 >GLY^H 49 34.54 80.05 50.29 34.06 79.47 50.40 34.30 79.76 50.35 1 0 6.34 -999 ? O1 GOL H 118 >VAL^H 50 34.02 76.44 49.29 33.43 74.65 50.36 33.72 75.54 49.82 3 0 8.78 -999 ? O1 GOL H 118 >ALA^H 51 33.98 75.76 45.53 34.91 76.51 44.67 34.45 76.14 45.10 2 0 7.46 -999 ? O1 GOL H 118 >SER^H 52 33.27 72.42 43.84 30.98 72.14 44.52 32.12 72.28 44.18 2 0 13.11 -999 ? O1 GOL H 118 >SER^H 53 33.36 71.03 40.35 35.74 70.57 39.89 34.55 70.80 40.12 2 0 7.24 -999 ? O4 SO4 H 16 >VAL^H 54 30.02 70.45 38.62 28.25 71.73 38.61 29.13 71.09 38.61 3 0 9.68 -999 ? O2 SO4 H 16 >ASN^H 55 28.89 67.65 35.51 28.43 66.08 34.15 28.66 66.86 34.83 2 0 6.66 -999 ? O2 SO4 H 16 >MET?H 56 33.87 67.24 35.95 34.80 71.16 34.96 34.33 69.20 35.46 2 0 -5.52 -999 ? O4 SO4 H 16s >ALA^H 57 36.16 64.51 37.29 35.99 63.06 36.83 36.08 63.78 37.06 2 0 -3.01 -999 ? O1 SO4 H 16s >THR^H 58 39.73 65.50 36.38 40.91 65.17 34.62 40.32 65.34 35.50 2 0 -4.13 -999 ? O1 SO4 H 16s >LEU^H 59 39.15 70.08 36.61 40.08 71.90 36.13 39.62 70.99 36.37 3 0 6.01 -999 ? O4 SO4 H 16 >VAL^H 60 38.55 69.34 41.32 38.68 67.58 42.65 38.62 68.46 41.98 3 0 8.22 -999 ? O4 SO4 H 16 >TYR^H 61 37.31 74.36 40.51 38.49 75.30 38.15 37.90 74.83 39.33 3 0 -4.65 -999 ? O1 GOL H 117s >GLU^H 62 39.69 71.56 46.39 41.56 70.73 46.87 40.63 71.14 46.63 2 0 10.10 -999 ? O1 GOL K 116 >SER^H 63 37.78 77.26 47.01 39.97 78.18 47.65 38.87 77.72 47.33 2 0 -2.90 -999 ? O1 GOL H 118s >TRP^H 64 33.89 79.88 46.38 32.46 83.53 46.59 33.17 81.70 46.48 3 0 -7.05 -999 ? O1 GOL H 118s >LYS^H 65 37.42 84.27 46.81 41.23 86.74 51.28 39.32 85.51 49.05 2 0 2.74 -999 ? O4 SO4 H 6s >GLN^H 66 34.90 89.23 43.94 32.91 89.66 43.34 33.91 89.45 43.64 2 0 8.61 -999 ? O1 GOL I 116 >GLU^H 67 40.64 89.21 46.94 42.65 88.61 47.35 41.65 88.91 47.14 2 0 -2.89 -999 ? O3 SO4 H 6s >GLY^H 68 37.61 93.72 43.93 37.41 92.86 43.84 37.51 93.29 43.88 1 0 -3.35 -999 ? O1 GOL I 116s >THR^H 69 36.70 92.64 40.37 36.91 94.43 39.19 36.80 93.54 39.78 2 0 3.48 -999 ? O1 GOL I 116s >LYS^H 70 39.15 89.68 40.56 43.04 92.36 37.43 41.09 91.02 39.00 2 0 -3.05 -999 ? O2 GOL I 117s >LEU^H 71 37.09 85.44 40.27 35.68 83.95 41.03 36.38 84.69 40.65 3 0 8.03 -999 ? C3 GOL H 117 >ILE^H 72 41.23 83.90 44.16 42.35 84.27 44.99 41.79 84.08 44.57 3 0 3.90 -999 ? C3 GOL H 118 >LEU^H 73 39.19 79.52 40.82 37.12 79.96 40.18 38.15 79.74 40.50 3 0 4.47 -999 ? O1 GOL H 117 >THR^H 74 41.79 77.08 43.78 42.06 77.72 45.87 41.92 77.40 44.82 2 0 4.09 -999 ? C1 GOL H 118 >GLY^H 75 41.71 73.33 43.44 42.50 73.61 43.29 42.10 73.47 43.37 1 0 7.77 -999 ? O1 GOL H 117 >LYS^H 76 43.65 70.51 41.94 42.63 66.18 46.47 43.14 68.35 44.21 2 0 13.46 -999 ? O4 SO4 H 16 >SER^H 77 43.92 68.62 38.72 45.81 69.61 37.64 44.87 69.11 38.18 2 0 9.80 -999 ? O1 GOL H 117 >ILE^H 78 42.98 63.90 39.23 43.08 63.78 40.58 43.03 63.84 39.91 3 0 8.32 -999 ? O1 SO4 H 16 >GLY^H 79 46.74 62.90 36.68 46.47 62.51 37.41 46.61 62.70 37.05 1 0 10.04 -999 ? O1 SO4 H 16 >ASN^H 80 48.31 58.48 35.34 48.68 56.38 35.64 48.50 57.43 35.49 2 0 8.04 -999 ? O1 GOL F 117 >GLY^H 81 49.45 58.98 40.07 49.33 59.65 39.67 49.39 59.32 39.87 1 0 10.41 -999 ? O1 GOL F 117 >THR^H 83 47.78 65.61 41.40 46.67 64.86 43.07 47.22 65.23 42.23 2 0 13.18 -999 ? O1 SO4 H 16 >ILE^H 84 49.49 69.76 40.22 50.76 70.04 39.52 50.12 69.90 39.87 3 0 12.31 -999 ? O2 GOL G 116 >GLU^H 85 46.65 71.52 45.89 44.60 72.03 46.17 45.63 71.78 46.03 2 0 8.21 -999 ? O1 GOL K 116 >PHE^H 86 44.62 74.94 40.02 41.90 74.33 39.88 43.26 74.64 39.95 3 0 4.98 -999 ? O1 GOL H 117 >VAL^H 87 45.63 79.01 42.45 46.09 79.93 44.41 45.86 79.47 43.43 3 0 5.12 -999 ? O1 GOL K 116 >ASP^H 88 43.37 80.13 38.39 44.32 78.37 37.72 43.84 79.25 38.05 2 0 -3.69 -999 ? O1 GOL H 117s >THR^H 89 43.28 84.59 39.33 44.21 86.08 40.57 43.75 85.34 39.95 2 0 -4.85 -999 ? C3 GOL I 117s >MET?H 90 40.95 86.14 36.78 38.88 82.75 36.74 39.91 84.45 36.76 2 0 -3.71 -999 ? C3 GOL H 117s >ASP^H 91 39.44 90.24 34.88 41.25 91.26 35.28 40.34 90.75 35.08 2 0 3.21 -999 ? O2 GOL H 116s >ILE^H 92 34.46 89.38 37.63 33.69 88.92 38.71 34.07 89.15 38.17 3 0 -6.07 -999 ? O3 GOL H 116s >ARG^H 94 27.69 90.54 31.11 25.29 92.45 31.08 26.49 91.49 31.09 2 0 11.75 -999 ? O3 GOL H 116 >LEU^H 95 28.94 89.48 38.05 28.71 88.22 39.81 28.82 88.85 38.93 3 0 9.83 -999 ? O3 GOL H 116 >THR^H 96 24.38 89.44 36.63 24.15 89.50 34.50 24.27 89.47 35.56 2 0 12.90 -999 ? O3 GOL H 116 >ALA^H 97 21.66 87.17 38.04 20.20 87.54 38.19 20.93 87.35 38.11 2 0 17.60 -999 ? O3 GOL H 116 >ASP^H 98 21.04 84.90 33.92 19.06 85.05 34.60 20.05 84.97 34.26 2 0 19.33 -999 ? O3 GOL H 116 >SER^H 99 25.63 85.31 33.75 24.58 85.76 31.63 25.10 85.54 32.69 2 0 14.54 -999 ? O3 GOL H 116 >LEU^H 100 29.58 84.25 35.89 31.20 84.56 37.32 30.39 84.40 36.61 3 0 9.43 -999 ? O3 GOL H 117 >VAL^H 101 31.96 86.11 32.26 31.55 86.96 30.28 31.76 86.53 31.27 3 0 9.22 -999 ? O3 GOL H 116 >LEU^H 102 35.92 84.37 34.16 35.10 83.90 36.09 35.51 84.14 35.12 3 0 5.36 -999 ? C3 GOL H 117 >ASP^H 103 38.56 88.18 30.94 40.02 88.68 29.49 39.29 88.43 30.22 2 0 5.86 -999 ? O1 GOL I 117 >ASN^H 104 42.15 83.51 32.46 41.99 82.75 34.50 42.07 83.13 33.48 2 0 4.56 -999 ? C1 GOL H 117 >GLY^H 106 42.44 87.53 27.08 42.19 86.99 27.64 42.32 87.26 27.36 1 0 7.15 -999 ? O1 GOL I 117 >MET?H 107 40.94 84.06 27.35 41.85 81.60 25.55 41.39 82.83 26.45 2 0 9.54 -999 ? O3 GOL H 117 >GLU^H 108 35.44 86.46 27.74 35.29 88.46 27.11 35.37 87.46 27.43 2 0 9.39 -999 ? O3 GOL H 116 >ILE^H 109 35.36 81.09 30.13 35.33 80.24 31.20 35.35 80.67 30.66 3 0 4.14 -999 ? O3 GOL H 117 >ARG^H 110 30.49 84.28 26.43 31.21 87.03 25.20 30.85 85.66 25.82 2 0 12.79 -999 ? O3 GOL H 116 >TYR^H 111 30.85 79.82 33.74 33.43 78.71 33.92 32.14 79.27 33.83 3 0 -5.50 -999 ? O3 GOL H 117s >ALA^H 112 25.15 80.65 32.82 24.25 79.90 31.84 24.70 80.28 32.33 2 0 13.54 -999 ? O3 GOL H 117 >LYS^H 113 23.70 80.47 36.32 22.71 83.39 40.37 23.20 81.93 38.35 2 0 16.89 -999 ? O3 GOL H 117 >GLN^H 114 22.35 74.44 37.47 23.43 72.67 37.03 22.89 73.55 37.25 2 0 14.29 -999 ? O2 SO4 H 16 >ALA^I 23 37.40 114.71 47.21 36.32 113.70 47.51 36.86 114.21 47.36 2 0 8.11 -999 ? O2 SO4 I 13 >SER^I 24 40.78 113.05 46.71 43.16 112.86 47.12 41.97 112.96 46.92 2 0 13.78 -999 ? O2 SO4 I 13 >ILE^I 25 41.65 109.02 44.22 41.97 108.20 43.25 41.81 108.61 43.74 3 0 12.49 -999 ? C1 GOL I 116 >VAL^I 26 44.51 109.33 47.92 46.41 110.40 48.01 45.46 109.86 47.96 3 0 15.34 -999 ? O2 SO4 I 13 >GLY^I 27 43.71 106.99 50.87 43.91 106.55 50.15 43.81 106.77 50.51 1 0 13.61 -999 ? O2 SO4 I 13 >SER^I 28 42.78 103.33 51.57 44.59 102.84 53.08 43.69 103.09 52.33 2 0 13.81 -999 ? O1 SO4 I 8 >TRP^I 29 40.85 104.47 47.60 37.64 106.52 48.51 39.25 105.50 48.05 3 0 9.73 -999 ? O2 SO4 I 13 >VAL^I 30 38.23 98.76 51.23 38.93 99.23 53.28 38.58 98.99 52.26 3 0 7.55 -999 ? O1 SO4 I 8 >GLU^I 31 36.31 94.57 49.37 36.17 93.85 47.37 36.24 94.21 48.37 2 0 6.38 -999 ? O1 GOL I 116 >PRO^I 32 32.36 94.00 53.30 34.56 93.84 53.03 33.46 93.92 53.16 3 0 4.17 -999 ? O1 SO4 I 8 >VAL^I 33 36.79 90.16 53.37 38.71 89.55 54.08 37.75 89.86 53.72 3 0 7.98 -999 ? O4 SO4 H 6 >PRO^I 34 35.03 88.05 49.98 34.79 88.04 52.20 34.91 88.04 51.09 3 0 8.79 -999 ? O4 SO4 H 6 >GLY^I 35 33.13 85.18 54.92 33.41 85.88 55.10 33.27 85.53 55.01 1 0 10.03 -999 ? O3 GOL L 117 >LEU^I 36 36.32 87.49 57.64 38.01 86.09 57.61 37.17 86.79 57.63 3 0 7.77 -999 ? O3 GOL L 117 >GLU^I 37 32.52 86.87 62.20 30.43 86.76 62.11 31.47 86.81 62.15 2 0 9.12 -999 ? O1 GOL L 116 >GLY^I 38 34.96 92.14 60.62 35.40 91.67 60.19 35.18 91.90 60.41 1 0 6.36 -999 ? O1 SO4 I 8 >GLN^I 39 39.56 90.27 59.51 38.21 89.55 61.00 38.88 89.91 60.25 2 0 8.94 -999 ? O3 GOL L 117 >VAL^I 40 38.51 94.34 55.37 38.22 96.37 56.28 38.36 95.35 55.83 3 0 5.67 -999 ? O1 SO4 I 8 >GLN^I 41 39.04 92.53 50.77 38.83 90.64 49.81 38.94 91.59 50.29 2 0 6.72 -999 ? O4 SO4 H 6 >GLY^I 42 41.36 96.64 49.47 42.06 96.37 49.72 41.71 96.51 49.59 1 0 8.26 -999 ? O1 GOL I 116 >ILE^I 43 43.58 99.24 46.43 43.71 98.96 45.01 43.65 99.10 45.72 3 0 6.71 -999 ? C2 GOL I 116 >LYS^I 44 45.93 101.78 49.61 49.85 103.35 54.33 47.89 102.56 51.97 2 0 17.80 -999 ? O3 SO4 H 6 >MET?I 45 46.81 104.58 47.19 43.57 104.33 44.32 45.19 104.46 45.76 2 0 9.44 -999 ? C3 GOL I 116 >GLU^I 46 50.63 105.28 49.89 52.48 104.62 50.67 51.55 104.95 50.28 2 0 17.20 -999 ? O3 GOL I 116 >GLU^I 47 49.96 112.35 48.64 49.28 113.69 47.15 49.62 113.02 47.90 2 0 18.62 -999 ? O3 GOL M 116 >GLY^I 48 53.31 109.79 44.52 52.60 109.43 44.42 52.96 109.61 44.47 1 0 18.16 -999 ? O3 GOL I 116 >GLY^I 49 51.58 106.90 42.78 51.84 106.74 43.49 51.71 106.82 43.13 1 0 14.51 -999 ? O3 GOL I 116 >VAL^I 50 52.50 103.98 45.03 54.17 103.41 46.36 53.34 103.70 45.69 3 0 14.62 -999 ? O3 GOL I 116 >ALA^I 51 49.64 101.53 45.57 48.66 101.25 44.44 49.15 101.39 45.01 2 0 9.42 -999 ? O3 GOL I 116 >SER^I 52 49.61 98.51 47.87 49.83 99.51 50.03 49.72 99.01 48.95 2 0 13.24 -999 ? O3 GOL I 116 >SER^I 53 47.17 95.74 48.79 47.45 94.06 47.11 47.31 94.90 47.95 2 0 7.57 -999 ? O3 SO4 H 6 >VAL^I 54 45.34 95.92 52.08 44.44 97.64 52.98 44.89 96.78 52.53 3 0 10.25 -999 ? O3 SO4 H 6 >ASN^I 55 43.96 92.51 54.56 44.31 93.68 56.31 44.14 93.09 55.43 2 0 8.99 -999 ? O1 SO4 H 6 >MET?I 56 45.42 90.51 50.28 42.44 92.35 47.85 43.93 91.43 49.06 2 0 -5.68 -999 ? O3 SO4 H 6s >ALA^I 57 48.23 88.15 49.28 48.46 86.87 50.15 48.35 87.51 49.72 2 0 -3.54 -999 ? O1 SO4 H 6s >THR^I 58 47.22 86.72 45.93 46.06 84.99 45.40 46.64 85.86 45.67 2 0 -3.79 -999 ? O2 SO4 H 6s >LEU^I 59 45.32 90.89 44.47 43.60 90.01 43.51 44.46 90.45 43.99 3 0 5.82 -999 ? O3 SO4 H 6 >VAL^I 60 49.64 92.57 44.93 51.57 91.64 45.49 50.60 92.11 45.21 3 0 8.47 -999 ? O3 SO4 H 6 >TYR^I 61 46.48 96.46 43.69 44.22 95.39 42.42 45.35 95.92 43.06 3 0 -4.54 -999 ? O3 GOL I 116s >GLU^I 62 53.04 96.11 42.38 54.24 95.02 41.10 53.64 95.57 41.74 2 0 10.26 -999 ? O3 GOL I 117 >SER^I 63 50.92 101.62 41.46 51.21 101.64 39.06 51.07 101.63 40.26 2 0 10.40 -999 ? O3 GOL I 116 >TRP^I 64 48.30 105.10 43.79 46.76 108.61 42.92 47.53 106.85 43.35 3 0 12.47 -999 ? O3 GOL I 116 >LYS^I 65 47.43 106.84 38.36 52.12 105.23 36.16 49.77 106.04 37.26 2 0 13.75 -999 ? O3 GOL I 116 >GLN^I 66 42.28 110.18 38.77 41.22 111.27 40.22 41.75 110.72 39.50 2 0 8.98 -999 ? O3 GOL M 116 >GLU^I 67 46.36 108.88 33.72 47.66 108.21 32.13 47.01 108.54 32.93 2 0 10.06 -999 ? C3 GOL M 116 >GLY^I 68 41.21 112.50 33.96 41.42 111.91 34.59 41.31 112.20 34.27 1 0 -3.48 -999 ? O3 GOL M 116s >THR^I 69 38.28 110.47 35.34 36.56 111.38 34.44 37.42 110.93 34.89 2 0 -3.19 -999 ? O2 GOL M 116s >LYS^I 70 40.05 107.15 34.66 37.73 106.16 29.67 38.89 106.65 32.17 2 0 4.66 -999 ? C1 GOL M 116 >LEU^I 71 41.28 104.67 38.53 42.12 104.45 40.52 41.70 104.56 39.53 3 0 7.98 -999 ? C3 GOL I 116 >ILE^I 72 45.93 103.50 35.11 45.73 103.91 34.35 45.83 103.71 34.73 3 0 9.64 -999 ? O3 GOL I 116 >LEU^I 73 44.89 99.61 39.44 43.76 100.42 41.10 44.33 100.01 40.27 3 0 4.39 -999 ? O3 GOL I 116 >THR^I 74 49.05 98.14 38.08 50.68 99.49 37.61 49.87 98.82 37.85 2 0 9.15 -999 ? O3 GOL I 116 >GLY^I 75 49.92 95.02 40.06 49.93 94.83 39.23 49.93 94.92 39.65 1 0 7.45 -999 ? O3 GOL I 117 >LYS^I 76 50.65 91.31 39.95 55.98 90.55 43.63 53.31 90.93 41.79 2 0 10.25 -999 ? O2 SO4 F 10 >SER^I 77 48.82 88.11 40.87 47.93 87.02 38.90 48.37 87.57 39.88 2 0 -2.63 -999 ? O3 GOL I 117s >ILE^I 78 51.39 85.52 43.89 52.78 85.82 43.63 52.09 85.67 43.76 3 0 7.95 -999 ? O2 GOL K 116 >GLY^I 79 50.08 81.56 42.20 50.74 81.71 41.76 50.41 81.64 41.98 1 0 6.92 -999 ? O2 GOL K 116 >ASN^I 80 50.80 78.04 39.78 48.68 78.26 39.83 49.74 78.15 39.80 2 0 8.40 -999 ? O1 GOL H 117 >GLY^I 81 54.97 79.36 42.03 54.46 79.67 41.49 54.72 79.52 41.76 1 0 6.72 -999 ? O2 SO4 F 10 >GLN^I 82 54.86 80.17 37.68 53.89 79.00 36.21 54.37 79.59 36.95 2 0 5.32 -999 ? O2 GOL F 119 >THR^I 83 53.75 85.74 38.92 54.91 87.24 40.03 54.33 86.49 39.47 2 0 6.48 -999 ? O2 SO4 F 10 >ILE^I 84 50.12 86.74 35.97 49.30 85.92 35.02 49.71 86.33 35.49 3 0 -3.87 -999 ? O3 GOL I 117s >GLU^I 85 54.14 91.70 35.56 54.56 92.49 37.47 54.35 92.10 36.52 2 0 8.29 -999 ? O3 GOL I 117 >PHE^I 86 46.99 93.00 37.17 46.53 93.61 39.86 46.76 93.31 38.51 3 0 -4.43 -999 ? O2 GOL I 117s >VAL^I 87 47.35 96.78 34.35 48.62 98.25 33.37 47.99 97.51 33.86 3 0 8.12 -999 ? O3 GOL I 116 >ASP^I 88 42.90 97.09 35.97 43.15 94.99 36.13 43.03 96.04 36.05 2 0 3.55 -999 ? C1 GOL H 116s >THR^I 89 42.16 100.90 33.42 42.91 102.06 31.80 42.53 101.48 32.61 2 0 7.59 -999 ? O1 GOL H 116 >MET?I 90 38.79 101.79 34.94 38.42 98.64 37.43 38.60 100.22 36.19 2 0 -3.09 -999 ? O1 GOL H 116s >ASP^I 91 35.12 104.71 33.83 35.63 104.65 31.77 35.38 104.68 32.80 2 0 6.70 -999 ? C1 GOL M 116 >ILE^I 92 36.69 107.54 38.71 37.70 108.05 39.59 37.19 107.80 39.15 3 0 8.97 -999 ? O2 GOL M 116 >LYS^I 93 31.95 106.78 38.49 29.59 106.29 34.18 30.77 106.54 36.33 2 0 9.33 -999 ? O2 GOL M 116 >ARG^I 94 29.21 107.71 44.92 27.31 110.05 45.64 28.26 108.88 45.28 2 0 -3.50 -999 ? O1 SO4 I 13s >LEU^I 95 35.80 110.18 43.47 37.85 110.18 44.31 36.83 110.18 43.89 3 0 8.93 -999 ? O2 SO4 I 13 >THR^I 96 33.62 111.28 47.58 31.65 110.48 47.75 32.63 110.88 47.67 2 0 -2.97 -999 ? O2 SO4 I 13s >ALA^I 97 35.18 111.50 51.03 34.80 112.51 52.12 34.99 112.00 51.57 2 0 6.29 -999 ? O2 SO4 I 13 >ASP^I 98 32.39 108.13 52.66 32.39 109.61 54.14 32.39 108.87 53.40 2 0 -4.91 -999 ? O2 SO4 I 13s >SER^I 99 33.09 106.23 48.58 30.84 105.87 49.46 31.97 106.05 49.02 2 0 -3.03 -999 ? O2 SO4 I 13s >LEU^I 100 36.31 104.83 45.49 37.82 105.04 43.92 37.07 104.93 44.71 3 0 9.22 -999 ? C1 GOL I 116 >VAL^I 101 32.89 103.55 42.53 30.70 103.35 42.45 31.79 103.45 42.49 3 0 8.39 -999 ? O1 SO4 I 13 >LEU^I 102 36.07 101.47 39.88 37.83 102.43 40.72 36.95 101.95 40.29 3 0 5.53 -999 ? C1 GOL I 116 >ASP^I 103 32.30 101.62 35.67 31.11 100.62 34.19 31.71 101.12 34.93 2 0 8.71 -999 ? O3 GOL H 116 >ASN^I 104 36.14 97.72 33.78 37.31 97.17 32.08 36.72 97.45 32.93 2 0 -3.79 -999 ? O1 GOL H 116s >GLY^I 106 29.66 97.74 32.83 30.37 97.59 33.14 30.01 97.66 32.99 1 0 8.07 -999 ? O3 GOL H 116 >MET?I 107 31.35 95.75 35.62 31.45 92.85 37.25 31.40 94.30 36.44 2 0 5.52 -999 ? O3 GOL H 116 >GLU^I 108 29.81 99.86 37.72 28.51 101.47 38.08 29.16 100.67 37.90 2 0 11.52 -999 ? O3 GOL H 116 >ILE^I 109 34.08 97.11 42.15 35.45 97.27 42.81 34.76 97.19 42.48 3 0 -3.65 -999 ? O1 GOL I 116s >TYR^I 111 36.96 99.87 46.64 38.27 97.97 45.07 37.61 98.92 45.86 3 0 -4.87 -999 ? O1 GOL I 116s >ALA^I 112 34.50 102.50 51.24 33.84 101.79 52.38 34.17 102.15 51.81 2 0 6.09 -999 ? O4 SO4 I 8 >LYS^I 113 37.18 104.84 52.59 40.09 109.28 50.68 38.64 107.06 51.64 2 0 9.88 -999 ? O2 SO4 I 13 >GLN^I 114 40.65 101.35 56.50 42.35 100.06 56.25 41.50 100.70 56.38 2 0 10.19 -999 ? O1 SO4 I 8 >GLY^J 0 83.54 90.86 47.98 83.43 91.38 47.33 83.49 91.12 47.65 1 0 12.15 -999 ? O4 SO4 J 12 >ALA^J 23 80.40 89.64 46.25 79.99 88.17 46.12 80.19 88.90 46.18 2 0 8.21 -999 ? O4 SO4 J 12 >SER^J 24 77.38 91.95 46.58 75.86 93.71 45.91 76.62 92.83 46.24 2 0 13.89 -999 ? O4 SO4 J 12 >ILE^J 25 73.65 90.89 49.51 72.76 90.96 50.60 73.20 90.93 50.06 3 0 13.22 -999 ? O4 SO4 J 12 >VAL^J 26 72.21 92.90 45.51 72.21 95.04 44.98 72.21 93.97 45.24 3 0 15.27 -999 ? O4 SO4 J 12 >GLY^J 27 70.25 90.68 43.11 69.82 90.73 43.80 70.03 90.70 43.46 1 0 11.64 -999 ? O4 SO4 F 3 >SER^J 28 67.48 88.13 42.67 66.10 89.37 41.11 66.79 88.75 41.89 2 0 9.33 -999 ? O1 SO4 F 10 >TRP^J 29 69.74 87.57 46.47 73.16 85.82 45.72 71.45 86.69 46.10 3 0 9.88 -999 ? O4 SO4 J 12 >VAL^J 30 65.86 81.90 44.28 65.54 82.33 42.13 65.70 82.12 43.20 3 0 6.05 -999 ? O4 SO4 F 3 >GLU^J 31 64.00 78.46 47.51 63.76 78.07 49.55 63.88 78.27 48.53 2 0 7.70 -999 ? O2 GOL J 117 >PRO^J 32 65.12 74.18 43.84 63.76 75.94 44.25 64.44 75.06 44.04 3 0 8.36 -999 ? O3 SO4 F 3 >VAL^J 33 59.56 75.79 45.35 57.80 76.93 44.72 58.68 76.36 45.03 3 0 9.50 -999 ? O3 SO4 F 10 >PRO^J 34 59.84 74.39 49.48 59.12 73.60 47.53 59.48 74.00 48.50 3 0 8.60 -999 ? O1 GOL J 117 >GLY^J 35 56.44 70.58 46.22 56.88 71.05 45.78 56.66 70.81 46.00 1 0 12.17 -999 ? O1 GOL J 117 >LEU^J 36 55.83 73.59 42.64 53.68 73.85 42.36 54.75 73.72 42.50 3 0 10.39 -999 ? O3 SO4 F 10 >GLU^J 37 60.02 68.39 40.66 59.90 66.72 39.37 59.96 67.55 40.02 2 0 8.58 -999 ? O3 GOL F 117 >GLY^J 38 59.91 73.35 38.01 59.63 73.62 38.67 59.77 73.48 38.34 1 0 6.44 -999 ? O3 GOL F 119 >GLN^J 39 56.71 77.06 39.47 56.28 75.50 38.14 56.49 76.28 38.81 2 0 6.10 -999 ? O2 GOL F 119 >VAL^J 40 61.44 78.90 41.82 62.84 79.50 40.24 62.14 79.20 41.03 3 0 5.22 -999 ? O3 SO4 F 10 >GLN^J 41 60.36 79.90 46.67 58.92 79.15 48.05 59.64 79.52 47.36 2 0 8.66 -999 ? O3 GOL J 116 >GLY^J 42 62.89 83.80 46.63 62.28 84.22 46.36 62.58 84.01 46.50 1 0 9.04 -999 ? C3 GOL J 116 >ILE^J 43 64.38 87.56 48.69 65.26 88.09 49.68 64.82 87.82 49.19 3 0 7.82 -999 ? O1 GOL J 116 >LYS^J 44 64.92 90.32 45.08 63.63 93.92 40.10 64.28 92.12 42.59 2 0 11.98 -999 ? O1 SO4 F 10 >MET?J 45 67.25 92.76 46.91 68.81 90.83 50.41 68.03 91.80 48.66 2 0 9.85 -999 ? O1 GOL J 116 >GLU^J 46 65.68 96.03 44.14 64.12 97.16 43.26 64.90 96.60 43.70 2 0 16.12 -999 ? O1 SO4 F 10 >GLY^J 48 69.11 101.21 48.36 69.14 100.42 48.60 69.13 100.81 48.48 1 0 18.35 -999 ? O1 GOL J 116 >GLY^J 49 67.48 98.63 50.62 67.14 98.68 49.92 67.31 98.66 50.27 1 0 14.68 -999 ? O1 GOL J 116 >VAL^J 50 64.22 97.77 48.83 62.75 98.76 47.51 63.48 98.27 48.17 3 0 14.82 -999 ? O1 GOL J 116 >ALA^J 51 63.40 94.04 48.85 63.77 93.18 50.10 63.59 93.61 49.48 2 0 9.65 -999 ? O1 GOL J 116 >SER^J 52 60.55 92.19 47.22 60.87 92.56 44.83 60.71 92.37 46.03 2 0 12.31 -999 ? O2 SO4 F 10 >SER^J 53 59.32 88.63 47.12 58.22 88.31 49.24 58.77 88.47 48.18 2 0 8.57 -999 ? C3 GOL J 116 >VAL^J 54 59.82 86.49 44.02 61.69 86.44 42.78 60.76 86.46 43.40 3 0 7.06 -999 ? O2 SO4 F 10 >ASN^J 55 57.36 83.13 42.53 57.98 83.63 40.56 57.67 83.38 41.55 2 0 -3.13 -999 ? O2 SO4 F 10s >MET?J 56 55.52 84.24 46.96 58.99 82.93 49.15 57.25 83.59 48.06 2 0 6.88 -999 ? O3 GOL J 116 >ALA^J 57 52.15 85.49 48.17 50.93 84.68 47.75 51.54 85.08 47.96 2 0 4.61 -999 ? C3 GOL K 116 >THR^J 58 52.01 85.11 51.97 51.14 83.58 53.26 51.57 84.35 52.61 2 0 4.90 -999 ? C3 GOL K 116 >LEU^J 59 56.73 85.04 52.80 58.57 85.21 53.88 57.65 85.12 53.34 3 0 -4.57 -999 ? O3 GOL J 116s >VAL^J 60 55.93 89.64 51.42 54.08 90.67 50.76 55.01 90.15 51.09 3 0 10.28 -999 ? C3 GOL J 116 >TYR^J 61 61.09 89.36 51.85 61.90 87.03 53.12 61.50 88.19 52.48 3 0 -4.73 -999 ? O1 GOL J 116s >GLU^J 62 57.35 95.21 52.54 55.98 96.13 53.93 56.66 95.67 53.23 2 0 12.41 -999 ? O1 GOL J 116 >SER^J 63 63.35 95.90 52.79 63.39 96.80 55.04 63.37 96.35 53.92 2 0 10.88 -999 ? O1 GOL J 116 >TRP^J 64 67.36 94.89 50.30 71.27 95.35 50.52 69.32 95.12 50.41 3 0 12.76 -999 ? O1 GOL J 116 >LYS^J 65 69.86 95.69 55.44 70.71 100.42 59.65 70.28 98.05 57.54 2 0 -12.14 -999 ? O3 GOL J 119s >GLN^J 66 74.11 92.84 54.29 75.84 92.57 53.11 74.97 92.70 53.70 2 0 15.02 -999 ? O1 GOL J 116 >GLU^J 67 72.53 96.08 60.43 71.11 96.74 61.88 71.82 96.41 61.16 2 0 -8.96 -999 ? O3 GOL J 119s >GLY^J 68 77.61 92.72 60.99 77.15 92.75 60.22 77.38 92.73 60.60 1 0 13.36 -999 ? O3 GOL J 119 >THR^J 69 77.55 89.38 59.13 78.98 88.19 60.21 78.27 88.78 59.67 2 0 14.59 -999 ? O2 GOL J 119 >LYS^J 70 73.76 89.37 59.55 73.81 86.85 64.63 73.79 88.11 62.09 2 0 8.44 -999 ? O2 GOL J 119 >LEU^J 71 70.67 89.24 56.01 70.01 89.82 54.01 70.34 89.53 55.01 3 0 8.49 -999 ? O1 GOL J 116 >ILE^J 72 67.89 93.36 59.24 67.96 92.91 60.53 67.92 93.13 59.89 3 0 5.77 -999 ? O3 GOL J 119 >LEU^J 73 64.48 90.10 55.68 65.72 89.37 54.05 65.10 89.74 54.86 3 0 4.68 -999 ? O1 GOL J 116 >THR^J 74 61.45 93.35 56.94 62.03 95.38 57.14 61.74 94.36 57.04 2 0 8.77 -999 ? O3 GOL J 119 >GLY^J 75 58.08 92.74 55.43 58.00 92.70 56.26 58.04 92.72 55.84 1 0 8.23 -999 ? O1 GOL J 116 >LYS^J 76 54.62 91.39 56.07 53.67 96.61 55.64 54.15 94.00 55.86 2 0 13.95 -999 ? O1 GOL J 116 >SER^J 77 53.01 88.01 56.39 52.75 85.81 57.29 52.88 86.91 56.84 2 0 8.49 -999 ? O3 GOL J 116 >ILE^J 78 49.40 89.13 53.60 48.99 90.44 53.01 49.19 89.79 53.30 3 0 5.78 -999 ? O1 SO4 H 6 >GLY^J 79 46.71 85.66 54.84 46.53 86.25 55.42 46.62 85.96 55.13 1 0 4.21 -999 ? O1 SO4 H 6 >ASN^J 80 43.46 84.14 57.26 41.77 83.24 58.10 42.61 83.69 57.68 2 0 5.58 -999 ? O2 GOL L 117 >GLY^J 81 42.22 88.74 55.70 42.85 88.47 56.11 42.54 88.60 55.90 1 0 5.92 -999 ? O1 SO4 H 6 >GLN^J 82 45.77 89.36 60.56 46.09 87.89 62.09 45.93 88.62 61.33 2 0 10.72 -999 ? O3 GOL L 117 >THR^J 83 48.55 91.33 57.90 49.01 92.88 56.45 48.78 92.11 57.18 2 0 9.30 -999 ? O1 SO4 H 6 >ILE^J 84 51.44 89.54 61.24 51.24 88.76 62.47 51.34 89.15 61.85 3 0 12.55 -999 ? C1 GOL J 119 >GLU^J 85 53.65 95.40 60.25 53.61 95.78 58.20 53.63 95.59 59.23 2 0 13.46 -999 ? O1 GOL J 116 >PHE^J 86 58.33 89.64 58.78 58.98 89.32 56.07 58.65 89.48 57.42 3 0 5.42 -999 ? O1 GOL J 116 >VAL^J 87 61.58 92.09 61.14 62.33 94.01 61.81 61.96 93.05 61.47 3 0 -4.45 -999 ? O3 GOL J 119s >ASP^J 88 63.35 87.91 59.63 61.40 87.13 59.72 62.37 87.52 59.67 2 0 3.64 -999 ? O1 GOL J 116s >THR^J 89 67.41 88.64 61.52 68.46 89.89 62.92 67.94 89.27 62.22 2 0 -4.01 -999 ? O3 GOL J 119s >MET?J 90 69.52 85.86 60.02 67.18 85.70 56.62 68.35 85.78 58.32 2 0 -3.88 -999 ? C1 GOL J 116s >ASP^J 91 73.83 83.90 60.63 73.72 84.39 62.69 73.78 84.15 61.66 2 0 9.51 -999 ? O2 GOL J 119 >ILE^J 92 75.26 86.31 55.53 75.13 87.27 54.46 75.20 86.79 54.99 3 0 12.05 -999 ? C1 GOL J 116 >LEU^J 95 77.51 86.37 50.55 76.51 88.05 49.49 77.01 87.21 50.02 3 0 8.97 -999 ? O4 SO4 J 12 >THR^J 96 79.46 84.49 46.56 79.57 82.36 46.53 79.52 83.43 46.54 2 0 -2.95 -999 ? O4 SO4 J 12s >ALA^J 97 78.73 85.58 42.99 79.73 85.55 41.80 79.23 85.56 42.40 2 0 6.18 -999 ? O4 SO4 J 12 >ASP^J 98 76.92 81.43 41.94 77.96 81.95 40.18 77.44 81.69 41.06 2 0 -4.93 -999 ? O4 SO4 J 12s >SER^J 99 75.12 81.68 46.13 76.02 79.53 45.51 75.57 80.60 45.82 2 0 -2.92 -999 ? O4 SO4 J 12s >LEU^J 100 72.54 84.23 49.10 72.18 85.81 50.57 72.36 85.02 49.83 3 0 9.51 -999 ? O4 SO4 J 12 >VAL^J 101 73.15 80.76 52.27 73.99 78.73 52.42 73.57 79.75 52.35 3 0 8.25 -999 ? O3 SO4 J 12 >LEU^J 102 69.93 83.11 54.77 69.99 84.98 53.69 69.96 84.05 54.23 3 0 6.97 -999 ? C1 GOL J 116 >ASP^J 103 71.87 80.24 59.39 71.37 78.80 60.87 71.62 79.52 60.13 2 0 6.44 -999 ? O2 GOL J 118 >ASN^J 104 66.23 82.09 59.58 64.72 83.15 60.58 65.47 82.62 60.08 2 0 -4.05 -999 ? O2 GOL J 116s >GLN^J 105 66.63 80.48 66.25 68.41 81.11 67.31 67.52 80.80 66.78 2 0 7.64 -999 ? O2 GOL J 119 >GLY^J 106 68.71 76.89 62.71 68.38 77.40 62.18 68.54 77.15 62.44 1 0 3.85 -999 ? O2 GOL J 118s >MET?J 107 66.61 76.99 59.55 63.92 74.91 59.96 65.26 75.95 59.75 2 0 3.63 -999 ? O1 GOL J 118s >GLU^J 108 71.00 76.53 55.29 72.76 75.44 55.35 71.88 75.99 55.32 2 0 -5.62 -999 ? O3 GOL J 117s >ILE^J 109 66.55 79.33 53.32 65.49 80.02 53.01 66.02 79.68 53.17 3 0 5.49 -999 ? O2 GOL J 116 >ARG^J 110 72.14 74.89 50.48 75.01 74.93 51.72 73.58 74.91 51.10 2 0 7.78 -999 ? O3 SO4 J 12 >TYR^J 111 67.90 82.20 48.38 65.51 82.65 49.77 66.71 82.43 49.08 3 0 8.41 -999 ? C3 GOL J 116 >ALA^J 112 71.15 80.75 43.78 70.93 79.57 42.80 71.04 80.16 43.29 2 0 6.42 -999 ? O4 SO4 F 3 >LYS^J 113 71.58 84.05 42.03 74.97 88.99 42.64 73.28 86.52 42.34 2 0 9.80 -999 ? O4 SO4 J 12 >GLN^J 114 67.07 83.83 39.25 65.06 84.17 38.66 66.07 84.00 38.96 2 0 -3.95 -999 ? O1 SO4 F 3s >GLY^K 0 68.37 69.40 53.92 67.85 69.24 54.56 68.11 69.32 54.24 1 0 -4.30 -999 ? C1 GOL J 117s >ALA^K 23 65.17 67.62 54.98 64.81 67.28 56.43 64.99 67.45 55.70 2 0 -4.70 -999 ? C1 GOL J 117s >SER^K 24 62.02 68.04 52.88 60.51 67.67 51.04 61.26 67.85 51.96 2 0 7.23 -999 ? O1 GOL J 117 >ILE^K 25 58.02 70.21 54.53 56.98 71.10 54.67 57.50 70.66 54.60 3 0 7.58 -999 ? O1 GOL J 117 >VAL^K 26 56.93 66.38 52.06 56.78 66.12 49.91 56.86 66.25 50.98 3 0 10.62 -999 ? O1 GOL J 117 >GLY^K 27 55.61 63.49 54.12 55.07 64.13 54.16 55.34 63.81 54.14 1 0 12.64 -999 ? O1 GOL J 117 >SER^K 28 53.10 62.55 56.82 51.76 60.99 55.58 52.43 61.77 56.20 2 0 14.14 -999 ? O3 GOL K 117 >TRP^K 29 54.82 66.64 57.68 58.31 65.89 59.30 56.57 66.26 58.49 3 0 10.33 -999 ? O3 SO4 K 2 >VAL^K 30 51.59 63.24 63.12 51.52 61.15 62.38 51.55 62.19 62.75 3 0 10.52 -999 ? O3 GOL K 117 >GLU^K 31 49.14 65.43 66.90 48.56 67.37 67.51 48.85 66.40 67.20 2 0 6.46 -999 ? O3 GOL K 117 >PRO^K 32 51.40 61.25 70.52 49.83 61.64 68.97 50.61 61.44 69.74 3 0 12.70 -999 ? O3 GOL K 117 >VAL^K 33 45.56 61.27 69.59 43.93 60.65 68.32 44.75 60.96 68.95 3 0 8.17 -999 ? O2 SO4 K 15 >PRO^K 34 43.88 64.54 71.96 44.79 62.50 72.36 44.33 63.52 72.16 3 0 9.10 -999 ? O2 SO4 K 15 >GLY^K 35 43.34 59.63 75.14 43.64 59.51 74.47 43.49 59.57 74.80 1 0 11.74 -999 ? O2 SO4 K 15 >LEU^K 36 42.75 57.20 71.14 40.57 57.30 71.17 41.66 57.25 71.16 3 0 9.49 -999 ? O2 SO4 K 15 >GLY^K 38 48.29 53.85 69.53 47.95 54.56 69.58 48.12 54.20 69.55 1 0 14.87 -999 ? O1 SO4 K 15 >GLN^K 39 43.93 55.51 67.39 41.89 56.06 67.02 42.91 55.78 67.20 2 0 8.50 -999 ? O1 SO4 K 15 >VAL^K 40 47.91 59.36 65.69 49.72 58.44 64.84 48.81 58.90 65.27 3 0 11.63 -999 ? O1 SO4 K 15 >GLN^K 41 45.93 63.90 65.94 44.37 64.64 67.26 45.15 64.27 66.60 2 0 6.65 -999 ? O2 SO4 K 15 >GLY^K 42 48.10 64.86 61.58 47.46 64.59 61.19 47.78 64.73 61.39 1 0 7.85 -999 ? O3 GOL K 117 >ILE^K 43 48.83 67.63 58.02 48.46 69.00 57.99 48.65 68.32 58.01 3 0 6.82 -999 ? C2 GOL K 117 >LYS^K 44 49.94 64.40 54.92 49.03 59.49 51.05 49.49 61.94 52.99 2 0 17.12 -999 ? O1 SO4 K 15 >MET?K 45 51.72 66.81 52.53 52.99 69.97 55.12 52.36 68.39 53.82 2 0 9.38 -999 ? C1 GOL K 117 >GLU^K 46 50.47 63.88 49.17 48.98 62.91 48.10 49.72 63.39 48.64 2 0 16.96 -999 ? O1 GOL K 117 >GLU^K 47 56.75 65.65 45.69 57.82 67.44 45.49 57.29 66.55 45.59 2 0 12.57 -999 ? O1 GOL J 117 >GLY^K 48 52.30 68.96 43.97 52.38 69.10 44.77 52.34 69.03 44.37 1 0 13.23 -999 ? O2 GOL K 116 >GLY^K 49 50.82 70.75 47.02 50.56 70.05 46.92 50.69 70.40 46.97 1 0 10.33 -999 ? O2 GOL K 116 >VAL^K 50 47.96 68.51 48.07 46.58 67.08 47.13 47.27 67.80 47.60 3 0 12.19 -999 ? O1 GOL K 116 >ALA^K 51 47.52 68.19 51.79 47.68 69.40 52.67 47.60 68.79 52.23 2 0 9.24 -999 ? O1 GOL K 117 >SER^K 52 45.14 65.80 53.48 46.02 63.70 52.67 45.58 64.75 53.08 2 0 13.07 -999 ? O1 GOL K 117 >SER^K 53 44.02 64.97 57.02 42.30 66.65 57.40 43.16 65.81 57.21 2 0 7.51 -999 ? O4 SO4 K 15 >VAL^K 54 45.33 61.95 58.85 47.37 61.14 58.81 46.35 61.54 58.83 3 0 9.77 -999 ? O1 SO4 K 15 >ASN^K 55 43.52 59.72 62.18 42.43 58.59 63.60 42.98 59.16 62.89 2 0 6.15 -999 ? O1 SO4 K 15 >MET?K 56 40.60 63.72 61.72 43.70 66.50 62.76 42.15 65.11 62.24 2 0 -5.57 -999 ? O4 SO4 K 15s >ALA^K 57 36.93 63.83 60.64 35.85 62.99 61.29 36.39 63.41 60.97 2 0 -3.17 -999 ? O3 SO4 K 15s >THR^K 58 36.18 67.51 61.30 35.44 68.42 63.09 35.81 67.97 62.20 2 0 -4.24 -999 ? O3 SO4 K 15s >LEU^K 59 40.40 69.24 60.27 40.79 70.92 61.54 40.60 70.08 60.91 3 0 6.00 -999 ? O4 SO4 K 15 >VAL^K 60 39.61 68.42 55.78 38.01 67.77 54.44 38.81 68.09 55.11 3 0 9.00 -999 ? O4 SO4 K 15 >TYR^K 61 44.60 70.01 56.72 44.87 71.31 59.16 44.73 70.66 57.94 3 0 -4.57 -999 ? O1 GOL K 117s >GLU^K 62 40.90 70.77 50.98 39.27 71.98 50.45 40.08 71.37 50.71 2 0 9.36 -999 ? C1 GOL H 118 >SER^K 63 46.70 72.18 50.33 46.42 74.55 49.88 46.56 73.37 50.10 2 0 5.51 -999 ? O1 GOL K 116 >TRP^K 64 51.16 70.14 50.81 54.91 71.13 50.24 53.03 70.63 50.53 3 0 11.06 -999 ? O2 GOL K 116 >LYS^K 65 52.70 75.72 50.40 48.06 76.28 47.71 50.38 76.00 49.05 2 0 -4.39 -999 ? O1 GOL K 116s >GLN^K 66 58.25 75.92 53.05 59.71 74.45 53.49 58.98 75.19 53.27 2 0 5.98 -999 ? O1 GOL J 117 >GLU^K 67 55.28 80.80 50.03 53.94 82.40 49.70 54.61 81.60 49.87 2 0 5.60 -999 ? O2 GOL K 116 >GLY^K 68 60.84 80.60 52.82 60.25 79.93 52.88 60.54 80.26 52.85 1 0 -3.64 -999 ? O3 GOL J 116s >THR^K 69 60.45 78.98 56.25 62.10 79.73 57.40 61.28 79.35 56.82 2 0 -2.92 -999 ? O2 GOL J 116s >LYS^K 70 56.71 79.84 56.35 54.97 84.03 59.01 55.84 81.94 57.68 2 0 -6.50 -999 ? O3 GOL J 116s >LEU^K 71 54.24 75.78 56.92 53.60 73.76 56.39 53.92 74.77 56.65 3 0 7.97 -999 ? C1 GOL K 117 >ILE^K 72 50.57 78.81 53.44 50.96 79.63 53.14 50.76 79.22 53.29 3 0 5.05 -999 ? O2 GOL K 116 >LEU^K 73 47.90 74.41 56.28 49.38 72.90 56.82 48.64 73.65 56.55 3 0 4.60 -999 ? O1 GOL K 117 >THR^K 74 44.36 75.41 53.56 44.71 76.12 51.50 44.53 75.77 52.53 2 0 4.84 -999 ? O1 GOL K 116 >GLY^K 75 41.28 73.27 53.96 41.08 74.08 54.12 41.18 73.68 54.04 1 0 7.79 -999 ? O1 GOL L 117 >LYS^K 76 37.76 73.28 55.33 34.71 70.43 50.54 36.23 71.86 52.93 2 0 12.33 -999 ? O1 GOL H 118 >SER^K 77 36.18 72.43 58.67 35.58 74.48 59.79 35.88 73.46 59.23 2 0 4.36 -999 ? O1 GOL L 117 >ILE^K 78 33.03 68.94 58.34 32.86 67.78 57.43 32.94 68.36 57.88 3 0 8.09 -999 ? O3 SO4 K 15 >GLY^K 79 29.93 70.76 61.09 29.76 71.19 60.39 29.85 70.97 60.74 1 0 9.44 -999 ? O3 SO4 K 15 >ASN^K 80 26.79 73.60 61.95 28.12 73.66 63.61 27.45 73.63 62.78 2 0 11.25 -999 ? C1 GOL L 117 >GLY^K 81 25.42 71.15 57.98 26.00 71.71 58.25 25.71 71.43 58.12 1 0 14.14 -999 ? O3 SO4 K 15 >THR^K 83 31.68 73.57 55.66 31.51 72.17 53.99 31.59 72.87 54.83 2 0 11.25 -999 ? O1 GOL L 117 >ILE^K 84 33.78 77.37 57.27 33.17 78.38 58.10 33.47 77.87 57.68 3 0 6.44 -999 ? C2 GOL L 117 >GLU^K 85 37.19 76.79 51.63 38.62 75.34 51.17 37.90 76.06 51.40 2 0 6.76 -999 ? C1 GOL H 118 >PHE^K 86 40.97 76.15 57.66 42.02 73.55 57.65 41.49 74.85 57.66 3 0 -4.12 -999 ? O1 GOL L 117s >VAL^K 87 43.84 79.33 55.62 44.43 80.50 53.86 44.14 79.92 54.74 3 0 5.35 -999 ? O3 GOL K 116 >ASP^K 88 46.51 77.60 59.17 44.62 77.10 59.98 45.56 77.35 59.58 2 0 -3.26 -999 ? O1 GOL K 117s >THR^K 89 50.01 80.39 58.34 50.25 82.11 57.06 50.13 81.25 57.70 2 0 7.33 -999 ? O3 GOL K 116 >MET?K 90 52.90 79.36 60.58 51.19 75.67 60.48 52.04 77.51 60.53 2 0 4.03 -999 ? C3 GOL K 117 >ASP^K 91 57.32 80.45 61.78 56.56 82.38 61.34 56.94 81.41 61.56 2 0 6.73 -999 ? O3 GOL J 116 >ILE^K 92 59.12 75.60 59.21 59.03 74.68 58.12 59.08 75.14 58.67 3 0 7.25 -999 ? O2 GOL J 117 >LYS^K 93 61.13 76.25 63.52 60.76 80.94 65.34 60.95 78.60 64.43 2 0 7.50 -999 ? C1 GOL J 119 >ARG^K 94 64.11 70.37 65.70 67.14 69.86 65.63 65.63 70.11 65.67 2 0 -2.96 -999 ? O4 SO4 K 9s >LEU^K 95 62.24 71.11 58.79 61.18 70.18 57.07 61.71 70.65 57.93 3 0 -4.49 -999 ? C1 GOL J 117s >THR^K 96 64.51 67.12 60.08 64.92 66.92 62.17 64.71 67.02 61.12 2 0 -3.04 -999 ? O3 SO4 K 2s >ALA^K 97 63.82 63.65 58.61 64.85 62.52 58.31 64.34 63.09 58.46 2 0 6.54 -999 ? O3 SO4 K 2 >ASP^K 98 62.73 62.09 62.85 63.81 60.48 62.03 63.27 61.29 62.44 2 0 5.12 -999 ? O3 SO4 K 2 >SER^K 99 60.65 66.10 63.27 62.05 65.49 65.15 61.35 65.79 64.21 2 0 -3.01 -999 ? O3 SO4 K 2s >LEU^K 100 57.50 68.91 61.28 56.77 70.37 59.78 57.13 69.64 60.53 3 0 8.94 -999 ? O3 GOL K 117 >VAL^K 101 58.21 71.99 64.90 59.37 72.19 66.75 58.79 72.09 65.82 3 0 8.07 -999 ? O2 SO4 K 2 >LEU^K 102 54.52 74.34 63.15 54.39 73.28 61.24 54.46 73.81 62.19 3 0 5.63 -999 ? O3 GOL K 117 >ASP^K 103 56.09 78.85 66.09 55.49 80.19 67.59 55.79 79.52 66.84 2 0 10.43 -999 ? C3 GOL K 117 >ASN^K 104 50.37 78.75 64.61 48.84 79.63 63.40 49.61 79.19 64.01 2 0 5.87 -999 ? C1 GOL K 117 >GLY^K 106 53.07 81.91 69.68 52.82 81.33 69.18 52.95 81.62 69.43 1 0 11.45 -999 ? C3 GOL K 117 >MET?K 107 51.40 78.51 69.63 48.55 79.01 71.47 49.97 78.76 70.55 2 0 9.97 -999 ? O2 GOL K 117 >GLU^K 108 56.30 74.56 69.71 57.90 74.25 71.05 57.10 74.40 70.38 2 0 11.38 -999 ? O2 SO4 K 2 >ILE^K 109 51.89 72.45 66.82 51.59 71.70 66.57 51.74 72.08 66.69 3 0 4.11 -999 ? O3 GOL K 117 >TYR^K 111 52.89 67.65 63.44 50.49 69.03 63.32 51.69 68.34 63.38 3 0 -4.79 -999 ? O3 GOL K 117s >ALA^K 112 56.80 63.43 64.15 56.85 62.35 65.22 56.82 62.89 64.69 2 0 8.48 -999 ? O3 SO4 K 2 >LYS^K 113 57.26 61.73 60.78 59.85 62.90 57.00 58.55 62.31 58.89 2 0 9.20 -999 ? O3 SO4 K 2 >GLN^K 114 52.28 57.84 60.27 50.42 58.01 59.22 51.35 57.93 59.75 2 0 14.07 -999 ? O1 SO4 K 15 >ALA^L 23 49.71 76.18 79.63 49.22 77.62 79.76 49.47 76.90 79.70 2 0 8.33 -999 ? O1 SO4 L 17 >SER^L 24 46.78 73.77 79.79 45.43 72.05 80.81 46.11 72.91 80.30 2 0 13.89 -999 ? O1 SO4 L 17 >ILE^L 25 43.09 74.00 76.68 42.23 73.67 75.61 42.66 73.84 76.15 3 0 13.39 -999 ? O2 GOL K 117 >VAL^L 26 41.72 72.63 81.00 41.86 70.68 81.95 41.79 71.65 81.47 3 0 15.29 -999 ? O1 SO4 L 17 >GLY^L 27 39.64 75.06 83.05 39.19 74.81 82.42 39.42 74.94 82.73 1 0 13.58 -999 ? O1 SO4 L 17 >SER^L 28 36.57 77.29 83.18 35.34 76.26 84.96 35.95 76.78 84.07 2 0 16.14 -999 ? O1 SO4 L 17 >TRP^L 29 38.81 77.42 79.28 41.92 79.68 80.00 40.37 78.55 79.64 3 0 10.27 -999 ? O1 SO4 L 17 >VAL^L 30 34.34 82.98 80.54 33.99 82.91 82.73 34.17 82.94 81.64 3 0 10.52 -999 ? O3 GOL L 116 >GLU^L 31 32.34 85.53 76.64 31.88 85.79 74.61 32.11 85.66 75.63 2 0 -2.94 -999 ? O3 GOL L 116s >PRO^L 32 33.44 90.53 79.21 32.07 88.76 79.22 32.76 89.64 79.21 3 0 6.45 -999 ? O2 GOL L 116 >VAL^L 33 27.90 88.69 78.27 26.18 87.61 79.09 27.04 88.15 78.68 3 0 6.76 -999 ? O3 GOL L 116 >PRO^L 34 27.82 89.54 73.93 27.35 90.61 75.85 27.58 90.08 74.89 3 0 -4.21 -999 ? O2 GOL L 116s >GLY^L 35 24.71 93.76 76.91 25.14 93.36 77.40 24.92 93.56 77.16 1 0 9.07 -999 ? O2 GOL L 116 >LEU^L 36 24.31 91.20 80.80 22.20 90.76 80.85 23.25 90.98 80.83 3 0 11.26 -999 ? O2 GOL L 116 >GLU^L 37 28.75 96.43 83.44 28.61 98.40 84.11 28.68 97.41 83.78 2 0 14.99 -999 ? O2 GOL L 116 >GLY^L 38 29.31 92.24 85.05 28.95 91.91 84.44 29.13 92.07 84.75 1 0 12.63 -999 ? O2 GOL L 116 >GLN^L 39 25.50 89.64 84.54 23.43 89.30 84.45 24.47 89.47 84.50 2 0 13.61 -999 ? O3 GOL L 116 >VAL^L 40 29.78 86.22 82.14 31.32 85.94 83.65 30.55 86.08 82.89 3 0 10.12 -999 ? O2 GOL L 116 >GLN^L 41 28.80 84.35 77.71 27.33 84.94 76.26 28.06 84.65 76.98 2 0 -4.44 -999 ? O3 GOL L 116s >GLY^L 42 31.64 80.53 78.48 31.04 80.12 78.80 31.34 80.33 78.64 1 0 8.36 -999 ? O3 GOL L 116 >ILE^L 43 33.26 76.55 77.16 34.19 75.86 76.24 33.73 76.20 76.70 3 0 11.56 -999 ? O3 GOL L 116 >LYS^L 44 34.27 74.60 81.17 33.35 71.98 86.79 33.81 73.29 83.98 2 0 20.39 -999 ? O3 GOL L 116 >MET?L 45 36.74 72.13 79.71 38.03 73.64 75.95 37.38 72.88 77.83 2 0 14.01 -999 ? O2 SO4 K 15 >GLU^L 46 35.65 69.25 83.21 34.13 68.12 84.16 34.89 68.68 83.69 2 0 19.26 -999 ? O2 SO4 K 15 >GLU^L 47 42.85 66.99 82.90 44.31 66.85 81.35 43.58 66.92 82.12 2 0 17.11 -999 ? O2 SO4 K 15 >GLY^L 48 39.72 63.81 79.28 39.57 64.55 79.01 39.64 64.18 79.14 1 0 13.67 -999 ? O2 SO4 K 15 >GLY^L 49 37.59 65.89 76.91 37.29 65.85 77.59 37.44 65.87 77.25 1 0 11.34 -999 ? O2 SO4 K 15 >VAL^L 50 34.32 66.54 78.72 33.08 65.47 80.20 33.70 66.00 79.46 3 0 14.50 -999 ? O2 SO4 K 15 >ALA^L 51 32.97 70.10 78.29 33.22 70.74 76.95 33.10 70.42 77.62 2 0 13.88 -999 ? O2 SO4 K 15 >SER^L 52 30.03 71.98 79.74 30.74 72.16 82.04 30.38 72.07 80.89 2 0 16.95 -999 ? O3 GOL L 116 >SER^L 53 28.33 75.35 79.18 27.04 75.02 77.18 27.68 75.18 78.18 2 0 12.39 -999 ? O3 GOL L 116 >VAL^L 54 28.75 78.25 81.65 30.58 78.76 82.76 29.66 78.50 82.20 3 0 12.25 -999 ? O3 GOL L 116 >ASN^L 55 26.15 81.82 82.33 24.66 83.36 82.29 25.40 82.59 82.31 2 0 11.17 -999 ? O3 GOL L 116 >MET?L 56 24.54 79.65 78.17 27.33 80.60 76.18 25.94 80.13 77.18 2 0 7.04 -999 ? O3 GOL L 116 >ALA^L 57 20.92 79.26 77.22 20.00 80.48 77.26 20.46 79.87 77.24 2 0 12.15 -999 ? O3 GOL L 116 >THR^L 58 21.07 77.87 73.67 21.10 79.73 72.69 21.08 78.80 73.18 2 0 10.79 -999 ? O3 GOL L 116 >LEU^L 59 25.69 76.66 72.85 26.33 77.24 70.85 26.01 76.95 71.85 3 0 10.07 -999 ? O3 GOL L 116 >VAL^L 60 25.00 72.86 75.37 23.39 71.66 76.27 24.19 72.26 75.82 3 0 15.37 -999 ? O3 GOL L 116 >TYR^L 61 30.03 74.23 74.70 30.44 76.49 73.14 30.23 75.36 73.92 3 0 11.00 -999 ? O3 GOL L 116 >GLU^L 62 27.12 67.92 75.54 25.49 66.74 74.85 26.31 67.33 75.20 2 0 15.34 -999 ? O3 SO4 K 15 >SER^L 63 33.09 67.75 74.56 32.76 66.43 72.54 32.92 67.09 73.55 2 0 8.87 -999 ? O2 SO4 K 15 >TRP^L 64 37.00 69.54 76.68 40.90 69.40 76.26 38.95 69.47 76.47 3 0 12.07 -999 ? O2 SO4 K 15 >LYS^L 65 39.30 68.16 71.39 40.01 63.40 67.25 39.66 65.78 69.32 2 0 -2.68 -999 ? O2 SO4 K 15s >GLN^L 66 44.28 71.64 70.69 45.70 72.50 72.03 44.99 72.07 71.36 2 0 8.83 -999 ? O2 GOL K 117 >GLU^L 67 42.05 67.39 66.18 40.30 66.90 65.02 41.18 67.14 65.60 2 0 -2.93 -999 ? O4 SO4 K 15s >GLY^L 68 47.03 71.13 65.91 46.39 71.22 66.57 46.71 71.17 66.24 1 0 -3.46 -999 ? O3 GOL K 117s >THR^L 69 46.10 74.68 66.97 47.51 76.03 65.94 46.80 75.35 66.46 2 0 -3.69 -999 ? O2 GOL K 117s >LYS^L 70 42.37 74.11 66.26 42.18 76.36 61.24 42.28 75.23 63.75 2 0 -2.83 -999 ? O1 GOL L 117s >LEU^L 71 39.61 74.70 70.06 39.08 74.32 72.15 39.35 74.51 71.11 3 0 9.60 -999 ? C1 GOL L 117 >ILE^L 72 37.06 70.01 67.47 36.98 70.22 66.10 37.02 70.11 66.79 3 0 5.97 -999 ? O4 SO4 K 15 >LEU^L 73 33.49 73.26 70.85 34.79 74.36 72.22 34.14 73.81 71.53 3 0 11.17 -999 ? C1 GOL L 117 >THR^L 74 30.78 69.50 70.22 31.09 67.54 69.39 30.93 68.52 69.81 2 0 7.98 -999 ? O3 SO4 K 15 >GLY^L 75 27.36 69.60 71.80 27.26 69.59 70.96 27.31 69.59 71.38 1 0 12.81 -999 ? O3 SO4 K 15 >LYS^L 76 23.73 70.34 71.18 24.15 65.39 72.22 23.94 67.86 71.70 2 0 14.55 -999 ? O3 SO4 K 15 >SER^L 77 22.40 73.59 69.71 22.82 75.50 68.27 22.61 74.54 68.99 2 0 13.54 -999 ? O3 GOL L 116 >ILE^L 78 18.43 75.09 71.88 17.71 74.77 73.08 18.07 74.93 72.48 3 0 16.23 -999 ? O3 GOL L 116 >GLY^L 79 17.02 77.03 67.98 16.72 76.30 67.85 16.87 76.66 67.92 1 0 16.38 -999 ? O3 GOL L 116 >ASN^L 80 14.59 77.79 64.39 15.67 79.65 64.36 15.13 78.72 64.38 2 0 -17.61 -999 ? O3 GOL L 116s >GLY^L 81 12.22 74.48 67.16 12.97 74.44 67.03 12.59 74.46 67.09 1 0 21.80 -999 ? O3 GOL L 116 >GLN^L 82 14.92 72.02 64.35 15.98 71.74 62.52 15.45 71.88 63.43 2 0 21.58 -999 ? O3 SO4 K 15 >THR^L 83 17.87 70.64 69.16 17.64 70.49 71.27 17.75 70.57 70.21 2 0 19.91 -999 ? O3 GOL L 116 >ILE^L 84 20.64 69.98 65.52 20.38 69.88 64.06 20.51 69.93 64.79 3 0 16.65 -999 ? O3 SO4 K 15 >GLU^L 85 26.19 66.39 67.48 26.37 66.03 69.58 26.28 66.21 68.53 2 0 11.35 -999 ? O3 SO4 K 15 >PHE^L 86 27.13 72.67 68.29 28.18 73.41 70.76 27.66 73.04 69.53 3 0 13.31 -999 ? O3 SO4 K 15 >VAL^L 87 30.56 70.74 65.93 31.51 68.90 65.40 31.04 69.82 65.67 3 0 7.66 -999 ? O3 SO4 K 15 >ASP^L 88 32.03 75.17 67.00 30.04 75.89 66.92 31.04 75.53 66.96 2 0 9.69 -999 ? C3 GOL L 117 >THR^L 89 36.01 74.56 64.92 36.95 73.35 63.43 36.48 73.96 64.17 2 0 -4.39 -999 ? C1 GOL L 117s >MET?L 90 37.91 77.53 66.39 34.89 78.22 67.74 36.40 77.88 67.07 2 0 6.09 -999 ? C3 GOL L 117 >ASP^L 91 42.06 79.70 65.03 42.00 79.11 63.01 42.03 79.40 64.02 2 0 -2.75 -999 ? O2 GOL L 117s >ILE^L 92 43.99 77.79 70.21 44.01 76.86 71.35 44.00 77.33 70.78 3 0 8.67 -999 ? O2 GOL K 117 >LYS^L 93 45.18 82.26 69.09 44.10 82.66 64.32 44.64 82.46 66.70 2 0 6.38 -999 ? O2 GOL L 117 >ARG^L 94 47.22 85.82 74.40 50.03 86.52 75.44 48.63 86.17 74.92 2 0 -4.15 -999 ? O3 SO4 L 17s >LEU^L 95 46.51 78.77 75.25 45.63 77.21 76.52 46.07 77.99 75.89 3 0 9.19 -999 ? O1 SO4 L 17 >THR^L 96 48.14 81.29 78.96 48.13 83.44 78.78 48.14 82.37 78.87 2 0 -2.96 -999 ? O1 SO4 L 17s >ALA^L 97 47.50 80.54 82.64 48.51 80.82 83.76 48.01 80.68 83.20 2 0 5.96 -999 ? O1 SO4 L 17 >ASP^L 98 45.29 84.68 83.09 46.59 84.72 84.72 45.94 84.70 83.91 2 0 -4.42 -999 ? O1 SO4 L 17s >SER^L 99 43.58 83.79 79.12 45.44 84.94 78.11 44.51 84.36 78.62 2 0 -2.61 -999 ? O3 SO4 L 17s >LEU^L 100 41.33 80.65 76.44 41.15 78.85 75.17 41.24 79.75 75.81 3 0 9.63 -999 ? O3 SO4 L 17 >VAL^L 101 41.75 83.65 72.92 42.50 85.67 72.58 42.13 84.66 72.75 3 0 7.92 -999 ? O3 SO4 L 17 >LEU^L 102 38.71 81.04 70.45 38.79 79.22 71.63 38.75 80.13 71.04 3 0 8.48 -999 ? C3 GOL L 117 >ASP^L 103 40.13 83.29 65.50 39.32 84.02 63.69 39.72 83.65 64.59 2 0 -3.74 -999 ? O3 GOL L 117s >ASN^L 104 34.52 82.10 65.96 32.97 80.87 65.25 33.75 81.49 65.61 2 0 5.89 -999 ? C3 GOL L 117 >GLN^L 105 33.97 81.49 60.72 35.47 80.46 59.61 34.72 80.97 60.17 2 0 -3.85 -999 ? O3 GOL L 117s >GLY^L 106 37.26 86.63 62.25 36.81 86.28 62.82 37.03 86.46 62.53 1 0 5.97 -999 ? O3 GOL L 117 >MET?L 107 35.37 87.21 65.50 31.55 86.93 67.40 33.46 87.07 66.45 2 0 3.98 -999 ? C1 GOL L 116 >GLU^L 108 39.91 87.80 69.70 41.26 89.39 70.05 40.59 88.60 69.88 2 0 8.99 -999 ? O1 GOL L 116 >ILE^L 109 35.70 84.24 71.62 34.28 83.63 71.72 34.99 83.94 71.67 3 0 5.01 -999 ? C3 GOL L 116 >TYR^L 111 36.93 82.35 76.72 34.95 81.36 75.09 35.94 81.86 75.91 3 0 8.12 -999 ? C3 GOL L 116 >ALA^L 112 39.44 84.84 81.26 39.00 86.04 82.13 39.22 85.44 81.70 2 0 8.21 -999 ? O2 SO4 L 17 >LYS^L 113 40.10 81.76 83.39 42.81 77.07 83.07 41.46 79.41 83.23 2 0 10.25 -999 ? O1 SO4 L 17 >GLN^L 114 35.16 81.15 86.83 33.22 81.75 86.18 34.19 81.45 86.51 2 0 14.62 -999 ? O3 GOL L 116 >ALA^M 23 34.87 131.14 23.62 35.12 130.96 25.10 34.99 131.05 24.36 2 0 17.78 -999 ? O3 GOL N 116 >SER^M 24 36.17 128.18 21.61 37.32 127.17 19.74 36.75 127.68 20.68 2 0 17.92 -999 ? O1 GOL M 117 >ILE^M 25 36.07 123.62 23.16 35.74 122.25 23.18 35.91 122.94 23.17 3 0 13.01 -999 ? C2 GOL M 116 >VAL^M 26 40.11 124.66 20.90 40.52 124.79 18.76 40.32 124.73 19.83 3 0 16.47 -999 ? O1 GOL M 116 >GLY^M 27 43.26 124.74 23.02 42.93 123.96 23.02 43.10 124.35 23.02 1 0 15.13 -999 ? O3 GOL M 116 >SER^M 28 45.06 122.86 25.77 47.11 122.42 24.61 46.09 122.64 25.19 2 0 14.40 -999 ? O3 GOL M 116 >TRP^M 29 40.65 122.44 26.39 39.47 125.78 28.06 40.06 124.11 27.23 3 0 11.73 -999 ? O3 GOL M 116 >VAL^M 30 44.92 120.97 32.06 46.80 121.98 31.53 45.86 121.48 31.79 3 0 10.84 -999 ? O3 GOL M 116 >GLU^M 31 43.48 117.77 35.63 41.88 116.48 36.07 42.68 117.13 35.85 2 0 6.10 -999 ? O3 GOL M 116 >PRO^M 32 45.45 120.93 39.85 46.16 119.54 38.20 45.80 120.23 39.03 3 0 12.19 -999 ? O3 GOL M 116 >VAL^M 33 47.80 115.62 38.65 49.31 114.51 37.56 48.55 115.06 38.11 3 0 11.87 -999 ? O3 GOL M 116 >PRO^M 34 44.30 113.35 40.05 46.25 114.02 40.87 45.28 113.68 40.46 3 0 10.86 -999 ? O3 GOL M 116 >GLY^M 35 48.82 112.53 43.92 48.95 113.08 43.41 48.89 112.80 43.66 1 0 15.81 -999 ? O3 GOL M 116 >LEU^M 36 52.07 113.83 40.71 53.13 111.98 40.37 52.60 112.91 40.54 3 0 16.49 -999 ? O3 GOL M 116 >GLU^M 37 52.32 119.64 45.24 52.78 120.03 47.29 52.55 119.83 46.27 2 0 21.93 -999 ? O3 GOL M 116 >GLY^M 38 53.37 120.49 40.86 52.97 119.86 40.62 53.17 120.17 40.74 1 0 18.67 -999 ? O3 GOL M 116 >GLN^M 39 53.97 116.44 38.07 54.83 115.97 36.19 54.40 116.21 37.13 2 0 17.02 -999 ? O3 GOL M 116 >VAL^M 40 49.54 119.04 35.35 49.86 121.11 34.75 49.70 120.08 35.05 3 0 13.34 -999 ? O3 GOL M 116 >GLN^M 41 46.44 115.39 34.53 45.88 113.48 35.24 46.16 114.43 34.88 2 0 8.05 -999 ? O3 GOL M 116 >GLY^M 42 45.10 117.17 30.37 45.65 116.76 29.98 45.38 116.97 30.18 1 0 7.69 -999 ? O3 GOL M 116 >ILE^M 43 42.51 116.68 26.65 41.54 115.58 26.38 42.03 116.13 26.51 3 0 6.64 -999 ? C3 GOL M 116 >LYS^M 44 44.93 119.32 23.76 49.73 121.29 20.21 47.33 120.31 21.99 2 0 17.74 -999 ? C3 GOL M 116 >MET?M 45 42.07 119.90 21.31 38.55 119.31 23.64 40.31 119.60 22.47 2 0 9.70 -999 ? O1 GOL M 116 >GLU^M 46 45.33 120.18 18.05 46.97 119.36 17.00 46.15 119.77 17.52 2 0 16.93 -999 ? O1 GOL M 116 >GLU^M 47 41.30 125.13 14.61 39.25 125.60 14.75 40.27 125.37 14.68 2 0 17.09 -999 ? O1 GOL M 117 >GLY^M 48 40.28 119.67 12.66 40.04 119.66 13.46 40.16 119.67 13.06 1 0 13.34 -999 ? O1 GOL M 117 >GLY^M 49 39.22 117.50 15.59 39.99 117.56 15.51 39.61 117.53 15.55 1 0 10.48 -999 ? O1 GOL M 117 >VAL^M 50 42.51 115.92 16.68 44.47 115.46 15.76 43.49 115.69 16.22 3 0 13.08 -999 ? O1 GOL M 117 >ALA^M 51 42.86 115.52 20.42 41.67 115.13 21.27 42.26 115.32 20.85 2 0 9.15 -999 ? O1 GOL M 116 >SER^M 52 46.03 114.49 22.18 47.48 116.31 21.64 46.75 115.40 21.91 2 0 13.06 -999 ? O1 GOL M 116 >SER^M 53 46.98 113.71 25.76 46.26 111.42 25.91 46.62 112.56 25.84 2 0 8.94 -999 ? O1 GOL M 116 >VAL^M 54 49.00 116.13 27.86 48.90 118.33 27.84 48.95 117.23 27.85 3 0 11.75 -999 ? C3 GOL M 116 >ASN^M 55 51.49 115.30 31.41 52.58 114.61 33.11 52.04 114.96 32.26 2 0 14.14 -999 ? O3 GOL M 116 >MET?M 56 48.98 111.08 30.59 45.06 112.50 31.20 47.02 111.79 30.90 2 0 6.42 -999 ? C3 GOL M 116 >ALA^M 57 51.15 107.95 30.24 51.87 107.34 31.45 51.51 107.64 30.85 2 0 14.21 -999 ? C3 GOL M 116 >THR^M 58 48.46 105.32 29.65 47.95 103.87 31.19 48.20 104.60 30.42 2 0 12.21 -999 ? O1 GOL H 116 >LEU^M 59 44.76 108.11 28.41 43.13 107.50 29.70 43.95 107.80 29.06 3 0 7.02 -999 ? O1 GOL M 116 >VAL^M 60 46.23 108.14 24.08 47.71 107.22 22.77 46.97 107.68 23.43 3 0 10.97 -999 ? O1 GOL M 116 >TYR^M 61 42.39 111.75 25.14 40.95 111.16 27.48 41.67 111.45 26.31 3 0 -4.51 -999 ? O1 GOL M 116s >GLU^M 62 43.75 108.46 19.17 43.40 106.45 18.59 43.57 107.46 18.88 2 0 9.46 -999 ? C3 GOL O 118 >SER^M 63 39.79 112.96 18.67 37.88 111.57 18.00 38.83 112.26 18.34 2 0 6.53 -999 ? O3 GOL M 117 >TRP^M 64 39.49 117.82 19.39 36.92 120.71 18.73 38.21 119.27 19.06 3 0 11.29 -999 ? O1 GOL M 117 >GLN^M 66 31.00 121.26 21.47 31.57 123.25 21.96 31.29 122.25 21.71 2 0 13.78 -999 ? O1 GOL M 117 >GLU^M 67 28.10 116.57 18.07 27.33 114.60 17.63 27.72 115.58 17.85 2 0 5.91 -999 ? O1 GOL M 117 >GLY^M 68 25.67 121.42 21.06 26.52 121.16 21.16 26.10 121.29 21.11 1 0 13.11 -999 ? O1 GOL M 117 >THR^M 69 27.05 121.49 24.60 25.56 122.60 25.66 26.31 122.05 25.13 2 0 10.71 -999 ? O3 GOL N 116 >LYS^M 70 28.03 117.81 24.49 25.23 114.31 26.86 26.63 116.06 25.67 2 0 11.72 -999 ? O2 GOL M 117 >LEU^M 71 32.74 117.46 25.17 34.80 117.95 24.76 33.77 117.71 24.97 3 0 8.47 -999 ? C2 GOL M 116 >ILE^M 72 31.95 112.95 21.50 31.08 112.92 21.19 31.51 112.94 21.35 3 0 5.23 -999 ? O1 GOL M 117 >LEU^M 73 36.98 112.64 24.56 37.44 114.67 25.23 37.21 113.65 24.89 3 0 4.43 -999 ? O1 GOL M 116 >THR^M 74 37.94 109.24 21.72 37.19 109.34 19.66 37.56 109.29 20.69 2 0 5.38 -999 ? C3 GOL M 117 >GLY^M 75 41.17 107.40 22.13 40.54 106.88 22.25 40.86 107.14 22.19 1 0 7.89 -999 ? O1 GOL M 116 >LYS^M 76 42.69 104.24 23.45 47.02 103.16 18.84 44.86 103.70 21.15 2 0 12.44 -999 ? C3 GOL O 118 >SER^M 77 44.06 102.94 26.75 42.19 101.67 27.64 43.12 102.31 27.19 2 0 9.76 -999 ? O1 GOL H 116 >ILE^M 78 48.61 101.50 26.64 49.71 101.89 25.87 49.16 101.69 26.25 3 0 14.48 -999 ? O1 GOL H 116 >GLY^M 79 47.40 97.76 29.21 48.02 97.86 28.67 47.71 97.81 28.94 1 0 10.36 -999 ? O1 GOL H 116 >ASN^M 80 49.79 93.72 30.62 51.54 92.98 31.59 50.67 93.35 31.11 2 0 8.19 -999 ? O3 GOL I 117 >GLY^M 81 49.71 94.46 26.22 49.03 94.82 26.59 49.37 94.64 26.40 1 0 11.46 -999 ? O1 GOL I 117 >THR^M 83 45.21 98.46 23.65 46.73 99.03 22.18 45.97 98.74 22.92 2 0 13.41 -999 ? O3 SO4 G 19 >ILE^M 84 40.69 98.60 24.89 40.17 97.28 24.47 40.43 97.94 24.68 3 0 10.82 -999 ? O1 GOL H 116 >GLU^M 85 40.18 102.30 19.49 40.75 104.31 19.21 40.47 103.30 19.35 2 0 6.77 -999 ? C3 GOL O 118 >PHE^M 86 38.57 105.53 25.64 40.36 107.66 25.92 39.47 106.60 25.78 3 0 5.26 -999 ? O1 GOL M 116 >VAL^M 87 34.54 106.78 23.47 33.33 106.87 21.66 33.94 106.83 22.57 3 0 5.14 -999 ? C3 GOL M 117 >ASP^M 88 34.67 109.47 27.35 35.75 107.78 28.13 35.21 108.63 27.74 2 0 -3.62 -999 ? O1 GOL M 116s >THR^M 89 30.68 111.52 26.27 29.04 111.09 24.93 29.86 111.31 25.60 2 0 7.35 -999 ? O2 GOL M 117 >MET?M 90 30.16 114.44 28.66 34.27 114.63 28.70 32.22 114.54 28.68 2 0 4.17 -999 ? O2 GOL M 116 >ASP^M 91 27.07 117.71 30.03 25.60 116.36 29.45 26.33 117.03 29.74 2 0 11.66 -999 ? O2 GOL M 116 >ILE^M 92 30.46 121.72 27.61 31.33 122.20 26.60 30.90 121.96 27.10 3 0 11.99 -999 ? O2 GOL M 116 >LYS^M 93 28.91 122.96 31.91 24.88 120.53 33.60 26.90 121.75 32.76 2 0 9.35 -999 ? O2 GOL N 116 >ARG^M 94 32.68 128.18 34.39 32.92 131.25 34.13 32.80 129.71 34.26 2 0 14.31 -999 ? O3 GOL N 116 >LEU^M 95 32.99 126.61 27.34 34.39 126.22 25.73 33.69 126.41 26.54 3 0 14.84 -999 ? O3 GOL M 116 >THR^M 96 35.24 130.56 28.75 35.18 130.91 30.86 35.21 130.73 29.81 2 0 16.39 -999 ? O3 GOL N 116 >ALA^M 97 38.63 131.75 27.54 39.05 133.22 27.41 38.84 132.49 27.48 2 0 20.26 -999 ? O3 GOL M 116 >ASP^M 98 40.59 131.21 31.70 41.56 132.87 30.88 41.08 132.04 31.29 2 0 19.65 -999 ? O3 GOL M 116 >SER^M 99 37.90 127.54 32.04 36.28 127.30 33.83 37.09 127.42 32.94 2 0 14.13 -999 ? O3 GOL M 116 >LEU^M 100 37.09 123.49 29.84 36.17 122.19 28.35 36.63 122.84 29.10 3 0 9.97 -999 ? O3 GOL M 116 >VAL^M 101 34.01 122.45 33.34 33.31 123.21 35.28 33.66 122.83 34.31 3 0 10.81 -999 ? O3 GOL M 116 >LEU^M 102 33.64 118.26 31.36 34.61 118.66 29.47 34.13 118.46 30.42 3 0 6.76 -999 ? O2 GOL M 116 >ASP^M 103 28.92 117.06 34.17 28.14 115.76 35.60 28.53 116.41 34.88 2 0 9.89 -999 ? O2 GOL M 116 >ASN^M 104 32.08 112.41 32.66 32.17 110.57 31.62 32.13 111.49 32.14 2 0 -4.41 -999 ? O2 GOL M 116s >GLN^M 105 27.37 109.53 32.51 27.38 107.47 32.00 27.38 108.50 32.26 2 0 10.08 -999 ? O2 GOL M 116 >GLY^M 106 27.99 112.94 37.74 28.63 113.00 37.24 28.31 112.97 37.49 1 0 10.51 -999 ? O2 GOL M 116 >MET?M 107 31.76 113.26 37.73 33.42 111.10 39.70 32.59 112.18 38.71 2 0 8.89 -999 ? O2 GOL M 116 >GLU^M 108 32.56 119.43 38.20 31.64 120.84 39.49 32.10 120.14 38.85 2 0 12.60 -999 ? O3 GOL M 116 >ILE^M 109 36.61 117.04 34.54 36.53 116.25 34.08 36.57 116.65 34.31 3 0 4.42 -999 ? O3 GOL M 116 >ARG^M 110 36.09 122.77 39.34 34.22 123.30 41.77 35.16 123.04 40.55 2 0 14.55 -999 ? O3 GOL M 116 >TYR^M 111 40.36 120.23 31.97 40.76 117.48 31.67 40.56 118.85 31.82 3 0 -5.74 -999 ? O3 GOL M 116s >ALA^M 112 42.13 125.54 33.08 43.08 125.93 34.20 42.61 125.73 33.64 2 0 13.45 -999 ? O3 GOL M 116 >LYS^M 113 43.38 126.79 29.70 41.06 127.86 24.49 42.22 127.32 27.09 2 0 16.40 -999 ? O3 GOL M 116 >GLN^M 114 49.23 124.84 29.26 49.98 122.87 29.18 49.61 123.86 29.22 2 0 15.07 -999 ? O3 GOL M 116 >ALA^N 23 8.72 135.12 14.73 10.18 135.52 14.94 9.45 135.32 14.84 2 0 8.44 -999 ? O3 SO4 N 18 >SER^N 24 8.21 131.34 14.63 7.45 129.23 13.73 7.83 130.29 14.18 2 0 14.12 -999 ? O3 SO4 N 18 >ILE^N 25 10.66 128.35 17.57 10.98 127.44 18.63 10.82 127.90 18.10 3 0 12.72 -999 ? O3 GOL N 117 >VAL^N 26 9.83 126.39 13.31 8.02 125.39 12.61 8.92 125.89 12.96 3 0 15.71 -999 ? O3 SO4 N 18 >GLY^N 27 12.77 125.89 10.94 12.87 125.44 11.63 12.82 125.67 11.29 1 0 14.11 -999 ? O3 SO4 N 18 >SER^N 28 16.36 124.69 10.69 18.16 123.58 9.48 17.26 124.13 10.09 2 0 15.77 -999 ? O3 SO4 N 18 >TRP^N 29 15.53 126.58 14.76 15.65 130.47 14.27 15.59 128.52 14.51 3 0 10.25 -999 ? O2 SO4 N 18 >VAL^N 30 22.42 125.92 12.75 22.30 125.55 10.57 22.36 125.74 11.66 3 0 13.77 -999 ? O2 SO4 N 18 >GLU^N 31 26.19 125.61 15.96 26.58 125.44 18.05 26.38 125.53 17.00 2 0 15.42 -999 ? O2 SO4 N 18 >PRO^N 32 29.77 128.70 12.70 28.78 126.73 12.97 29.27 127.72 12.83 3 0 14.97 -999 ? O1 SO4 N 18 >VAL^N 33 30.74 123.00 13.88 30.60 120.96 13.02 30.67 121.98 13.45 3 0 11.97 -999 ? O1 GOL M 117 >PRO^N 34 31.74 123.52 18.11 32.84 123.43 16.15 32.29 123.47 17.13 3 0 13.01 -999 ? O1 GOL M 117 >GLY^N 35 36.74 122.49 14.85 36.18 122.72 14.42 36.46 122.61 14.64 1 0 13.22 -999 ? O1 GOL M 117 >LEU^N 36 34.51 121.03 11.04 35.16 118.96 10.75 34.83 120.00 10.90 3 0 11.63 -999 ? O1 GOL M 117 >GLU^N 37 37.40 126.95 9.50 38.73 127.89 8.20 38.06 127.42 8.85 2 0 20.68 -999 ? O1 GOL M 117 >GLY^N 38 33.00 124.94 6.63 32.87 124.54 7.28 32.93 124.74 6.96 1 0 17.69 -999 ? O1 GOL M 117 >GLN^N 39 31.14 120.37 7.68 32.86 120.84 6.60 32.00 120.61 7.14 2 0 14.54 -999 ? O1 GOL M 117 >VAL^N 40 27.26 123.44 10.25 26.10 124.54 8.73 26.68 123.99 9.49 3 0 16.05 -999 ? O1 GOL M 117 >GLN^N 41 26.81 121.83 14.96 27.95 120.83 16.48 27.38 121.33 15.72 2 0 10.93 -999 ? O1 GOL M 117 >GLY^N 42 22.06 122.24 14.80 21.97 121.51 14.49 22.02 121.88 14.64 1 0 15.19 -999 ? C1 GOL N 118 >ILE^N 43 17.95 121.65 16.67 17.02 122.05 17.71 17.48 121.85 17.19 3 0 14.02 -999 ? C1 GOL N 118 >LYS^N 44 15.43 121.25 12.83 13.10 118.78 7.41 14.27 120.01 10.12 2 0 15.07 -999 ? O1 GOL N 118 >MET?N 45 12.14 121.98 14.56 12.97 124.00 18.25 12.55 122.99 16.41 2 0 13.81 -999 ? O3 SO4 N 7 >GLU^N 46 10.10 119.20 11.31 9.91 117.29 10.41 10.00 118.25 10.86 2 0 13.25 -999 ? O2 GOL N 118 >GLY^N 48 3.73 119.57 15.41 4.41 119.92 15.68 4.07 119.75 15.55 1 0 13.00 -999 ? O3 SO4 N 7 >GLY^N 49 6.65 119.14 17.78 6.80 118.88 17.08 6.73 119.01 17.43 1 0 10.71 -999 ? O3 SO4 N 7 >VAL^N 50 9.05 116.85 15.95 8.86 115.17 14.58 8.95 116.01 15.26 3 0 11.15 -999 ? O2 GOL N 118 >ALA^N 51 12.72 117.92 16.27 13.18 118.56 17.58 12.95 118.24 16.93 2 0 11.67 -999 ? O2 GOL N 118 >SER^N 52 15.77 116.36 14.63 15.24 116.84 12.30 15.50 116.60 13.46 2 0 10.52 -999 ? O1 GOL N 118 >SER^N 53 19.50 116.82 14.85 20.16 115.80 16.95 19.83 116.31 15.90 2 0 8.30 -999 ? C1 GOL N 118 >VAL^N 54 21.25 118.39 11.87 20.62 120.18 10.75 20.94 119.29 11.31 3 0 13.00 -999 ? O1 GOL N 118 >ASN^N 55 25.50 117.84 10.59 24.90 118.28 8.60 25.20 118.06 9.60 2 0 -12.40 -999 ? O1 GOL O 117s >MET?N 56 25.07 115.45 14.88 24.55 119.00 17.24 24.81 117.23 16.06 2 0 10.99 -999 ? O1 GOL M 117 >ALA^N 57 25.41 111.76 15.81 26.65 110.98 15.30 26.03 111.37 15.55 2 0 4.53 -999 ? C1 GOL M 117 >THR^N 58 25.65 111.53 19.63 27.33 111.46 20.96 26.49 111.50 20.30 2 0 5.29 -999 ? O2 GOL M 117 >LEU^N 59 23.58 115.68 20.64 22.57 117.19 21.84 23.08 116.43 21.24 3 0 10.89 -999 ? C1 GOL N 118 >VAL^N 60 19.86 113.00 18.89 19.76 110.98 18.02 19.81 111.99 18.46 3 0 -4.80 -999 ? C1 GOL N 118s >TYR^N 61 17.76 117.70 19.54 19.41 119.30 21.11 18.58 118.50 20.32 3 0 11.17 -999 ? C1 GOL N 118 >GLU^N 62 14.24 111.68 19.54 13.99 109.89 20.64 14.12 110.79 20.09 2 0 4.94 -999 ? C2 GOL N 118 >SER^N 63 10.88 116.67 20.06 10.00 115.93 22.22 10.44 116.30 21.14 2 0 8.59 -999 ? O3 SO4 N 7 >TRP^N 64 10.02 120.88 17.77 7.80 124.09 18.13 8.91 122.49 17.95 3 0 11.64 -999 ? O3 SO4 N 7 >LYS^N 65 7.86 122.25 22.95 3.16 120.42 26.74 5.51 121.33 24.84 2 0 -2.70 -999 ? O3 SO4 N 7s >GLN^N 66 8.17 128.21 22.86 8.15 129.42 21.09 8.16 128.82 21.98 2 0 10.68 -999 ? O1 GOL N 117 >GLU^N 67 5.71 124.43 27.99 5.98 122.78 29.30 5.84 123.60 28.65 2 0 -2.97 -999 ? O4 SO4 N 7s >GLY^N 68 6.24 130.54 27.92 6.67 130.03 27.33 6.45 130.28 27.63 1 0 -7.33 -999 ? O1 GOL N 117s >THR^N 69 9.78 131.68 27.10 10.07 133.47 28.28 9.93 132.57 27.69 2 0 3.64 -999 ? O1 GOL N 117s >LYS^N 70 11.20 128.21 27.91 13.22 129.36 33.00 12.21 128.79 30.46 2 0 2.72 -999 ? O1 GOL N 116s >LEU^N 71 13.06 126.00 24.15 12.97 125.22 22.09 13.02 125.61 23.12 3 0 9.73 -999 ? O1 GOL N 117 >ILE^N 72 10.64 121.36 26.98 10.41 121.69 27.74 10.53 121.53 27.36 3 0 5.83 -999 ? O4 SO4 N 7 >LEU^N 73 15.22 120.18 23.42 15.40 121.78 21.94 15.31 120.98 22.68 3 0 11.48 -999 ? C3 GOL N 116 >THR^N 74 13.68 115.88 24.33 11.58 115.36 24.25 12.63 115.62 24.29 2 0 8.53 -999 ? O1 SO4 N 7 >GLY^N 75 16.01 113.30 22.83 16.00 113.15 23.62 16.01 113.23 23.23 1 0 8.14 -999 ? C1 GOL N 118 >SER^N 77 22.39 110.69 23.85 24.48 111.20 24.93 23.43 110.95 24.39 2 0 9.23 -999 ? O2 GOL M 117 >ILE^N 78 23.08 107.23 20.74 22.12 106.42 19.99 22.60 106.82 20.36 3 0 -5.33 -999 ? O3 GOL N 118s >GLY^N 79 27.25 106.00 22.18 26.72 105.57 22.69 26.99 105.79 22.43 1 0 4.01 -999 ? O1 SO4 O 5 >ASN^N 80 29.65 103.26 24.83 31.52 104.24 24.88 30.59 103.75 24.86 2 0 7.32 -999 ? O2 GOL O 118 >GLY^N 81 26.21 100.63 22.58 26.19 101.29 23.05 26.20 100.96 22.81 1 0 5.98 -999 ? O1 SO4 O 5 >GLN^N 82 25.02 101.50 26.99 25.61 101.67 29.03 25.31 101.58 28.01 2 0 11.23 -999 ? O1 SO4 O 5 >THR^N 83 21.15 105.12 24.77 19.75 105.00 23.13 20.45 105.06 23.95 2 0 4.60 -999 ? O3 GOL N 118 >ILE^N 84 21.39 108.22 28.33 22.22 108.24 29.47 21.80 108.23 28.90 3 0 11.07 -999 ? O3 GOL N 118 >GLU^N 85 15.21 107.89 27.08 15.04 107.94 24.98 15.13 107.92 26.03 2 0 6.98 -999 ? O3 GOL N 118 >PHE^N 86 18.46 114.71 26.21 18.60 115.65 23.57 18.53 115.18 24.89 3 0 10.74 -999 ? C1 GOL N 118 >VAL^N 87 14.68 116.31 28.57 12.60 115.94 29.16 13.64 116.13 28.87 3 0 8.09 -999 ? O1 SO4 N 7 >ASP^N 88 17.64 119.93 27.55 19.19 118.52 27.60 18.42 119.22 27.57 2 0 9.76 -999 ? C3 GOL N 116 >THR^N 89 14.88 122.92 29.53 13.26 123.12 30.91 14.07 123.02 30.22 2 0 -4.68 -999 ? C1 GOL N 116s >MET?N 90 16.28 126.20 28.30 17.88 124.39 25.14 17.08 125.30 26.72 2 0 7.37 -999 ? C3 GOL N 116 >ASP^N 91 16.06 130.84 29.12 15.49 130.41 31.09 15.78 130.62 30.10 2 0 3.30 -999 ? O1 GOL N 117s >ILE^N 92 13.55 131.31 23.92 12.72 130.94 22.78 13.13 131.12 23.35 3 0 -6.25 -999 ? O3 GOL N 117s >LYS^N 93 16.86 134.63 25.02 17.74 135.28 30.27 17.30 134.96 27.65 2 0 -2.82 -999 ? O2 GOL N 117s >ARG^N 94 18.57 137.81 19.01 19.05 140.65 17.89 18.81 139.23 18.45 2 0 -3.00 -999 ? O4 SO4 N 18s >LEU^N 95 12.88 133.79 19.16 11.87 132.31 17.93 12.38 133.05 18.55 3 0 8.53 -999 ? O2 SO4 N 18 >THR^N 96 13.82 136.52 15.34 15.64 137.65 15.59 14.73 137.09 15.46 2 0 -2.86 -999 ? O2 SO4 N 18s >ALA^N 97 13.35 135.71 11.69 13.02 136.76 10.61 13.19 136.24 11.15 2 0 5.90 -999 ? O3 SO4 N 18 >ASP^N 98 17.99 136.11 10.99 17.13 137.11 9.36 17.56 136.61 10.17 2 0 -4.45 -999 ? O3 SO4 N 18s >SER^N 99 18.35 134.07 15.02 19.81 135.98 14.67 19.08 135.03 14.84 2 0 -2.88 -999 ? O2 SO4 N 18s >LEU^N 100 17.13 130.47 17.64 15.85 129.26 18.91 16.49 129.87 18.27 3 0 9.06 -999 ? O2 SO4 N 18 >VAL^N 101 19.70 132.27 21.20 21.03 133.92 21.61 20.36 133.10 21.41 3 0 8.01 -999 ? O2 SO4 N 18 >LEU^N 102 19.00 128.21 23.42 17.35 127.48 22.21 18.17 127.84 22.82 3 0 9.17 -999 ? C3 GOL N 116 >ASP^N 103 20.41 130.92 28.31 21.74 131.03 29.98 21.07 130.97 29.15 2 0 -4.58 -999 ? O3 GOL N 116s >ASN^N 104 21.30 125.21 28.43 20.84 123.27 29.14 21.07 124.24 28.78 2 0 5.58 -999 ? C3 GOL N 116 >GLN^N 105 21.54 124.64 33.77 21.95 122.55 33.88 21.75 123.60 33.82 2 0 -5.80 -999 ? O2 GOL N 116s >GLY^N 106 25.97 128.13 32.53 25.65 127.73 31.94 25.81 127.93 32.23 1 0 6.88 -999 ? O3 GOL N 116 >MET?N 107 26.00 127.78 28.66 28.88 126.22 28.46 27.44 127.00 28.56 2 0 10.64 -999 ? O3 GOL N 116 >GLU^N 108 24.18 132.01 24.59 24.14 134.06 24.94 24.16 133.04 24.77 2 0 10.48 -999 ? C3 GOL N 117 >ILE^N 109 23.42 127.10 22.04 23.42 126.73 21.31 23.42 126.92 21.67 3 0 11.47 -999 ? O3 GOL N 116 >ARG^N 110 25.80 133.90 20.26 26.56 136.43 18.67 26.18 135.16 19.47 2 0 8.49 -999 ? O1 SO4 N 18 >TYR^N 111 21.05 127.30 16.90 21.68 124.85 18.06 21.37 126.08 17.48 3 0 12.72 -999 ? O2 SO4 N 18 >ALA^N 112 21.17 131.21 12.67 22.37 131.67 11.77 21.77 131.44 12.22 2 0 8.43 -999 ? O1 SO4 N 18 >LYS^N 113 18.12 130.27 10.65 12.94 131.10 10.94 15.53 130.69 10.80 2 0 9.46 -999 ? O3 SO4 N 18 >GLN^N 114 20.39 126.54 7.64 21.03 124.62 6.98 20.71 125.58 7.31 2 0 -15.94 -999 ? O3 SO4 N 18s >ALA^O 23 35.03 85.12 8.44 35.26 85.40 6.96 35.15 85.26 7.70 2 0 14.36 -999 ? O1 GOL O 116 >SER^O 24 36.35 87.78 10.83 37.46 88.65 12.77 36.90 88.21 11.80 2 0 10.38 -999 ? O2 SO4 G 19 >ILE^O 25 36.42 92.42 9.65 36.04 93.79 9.68 36.23 93.10 9.66 3 0 11.31 -999 ? O3 GOL O 118 >VAL^O 26 40.26 91.30 12.21 40.46 91.06 14.37 40.36 91.18 13.29 3 0 8.83 -999 ? O3 SO4 G 19 >GLY^O 27 43.61 91.34 10.32 43.23 92.11 10.29 43.42 91.73 10.30 1 0 8.41 -999 ? O3 SO4 G 19 >SER^O 28 45.54 93.34 7.72 47.50 93.70 9.04 46.52 93.52 8.38 2 0 9.95 -999 ? O3 SO4 G 19 >TRP^O 29 41.31 93.89 6.81 40.19 90.57 5.05 40.75 92.23 5.93 3 0 13.49 -999 ? O3 SO4 G 19 >VAL^O 30 45.99 95.48 1.59 47.74 94.40 2.38 46.87 94.94 1.98 3 0 13.78 -999 ? O3 SO4 O 1 >GLU^O 31 45.38 98.96 -1.92 44.12 100.49 -2.70 44.75 99.73 -2.31 2 0 11.51 -999 ? O2 SO4 O 1 >PRO^O 32 48.21 95.29 -5.71 48.56 96.72 -4.04 48.39 96.00 -4.88 3 0 13.91 -999 ? O4 SO4 O 1 >VAL^O 33 50.76 100.37 -4.62 51.86 101.58 -3.23 51.31 100.97 -3.93 3 0 8.64 -999 ? O4 SO4 O 1 >PRO^O 34 48.56 102.24 -7.84 50.49 101.19 -7.61 49.52 101.71 -7.73 3 0 11.04 -999 ? O4 SO4 O 1 >GLY^O 35 54.04 101.40 -9.93 53.94 101.06 -9.25 53.99 101.23 -9.59 1 0 12.86 -999 ? O4 SO4 O 1 >LEU^O 36 55.78 101.06 -5.55 56.55 103.08 -5.38 56.16 102.07 -5.46 3 0 9.64 -999 ? O4 SO4 O 1 >GLU^O 37 59.28 96.79 -8.71 61.32 96.55 -9.16 60.30 96.67 -8.93 2 0 17.85 -999 ? O4 SO4 O 1 >GLY^O 38 56.99 94.92 -3.57 56.65 95.58 -3.73 56.82 95.25 -3.65 1 0 14.73 -999 ? O4 SO4 O 1 >GLN^O 39 56.48 99.25 -1.88 56.82 101.29 -1.31 56.65 100.27 -1.59 2 0 8.55 -999 ? O3 SO4 O 1 >VAL^O 40 51.13 97.21 -0.63 51.06 95.12 -0.01 51.10 96.16 -0.32 3 0 11.83 -999 ? O3 SO4 O 1 >GLN^O 41 48.06 101.12 -0.35 47.94 103.10 -1.11 48.00 102.11 -0.73 2 0 6.82 -999 ? O4 SO4 O 1 >GLY^O 42 45.93 99.22 3.46 46.44 99.56 3.96 46.18 99.39 3.71 1 0 10.24 -999 ? O2 SO4 O 1 >ILE^O 43 42.91 99.59 6.94 41.94 100.68 7.10 42.42 100.13 7.02 3 0 11.01 -999 ? O3 GOL O 118 >LYS^O 44 45.10 96.77 9.92 49.89 95.26 13.73 47.50 96.02 11.82 2 0 9.03 -999 ? O3 SO4 G 19 >MET?O 45 42.12 96.11 12.12 38.67 96.93 9.72 40.40 96.52 10.92 2 0 8.74 -999 ? O3 GOL O 118 >GLU^O 46 45.27 95.37 15.48 46.94 96.26 16.43 46.10 95.82 15.95 2 0 9.31 -999 ? O3 SO4 G 19 >GLY^O 48 39.56 96.22 20.77 39.47 96.25 19.98 39.51 96.23 20.38 1 0 9.64 -999 ? C3 GOL O 118 >GLY^O 49 38.61 98.57 17.91 39.35 98.40 18.04 38.98 98.48 17.98 1 0 6.22 -999 ? C3 GOL O 118 >VAL^O 50 42.09 99.79 17.09 43.92 100.06 18.21 43.00 99.92 17.65 3 0 8.88 -999 ? C3 GOL O 118 >ALA^O 51 42.84 100.29 13.40 41.71 100.72 12.46 42.28 100.51 12.93 2 0 7.43 -999 ? O3 GOL O 118 >SER^O 52 46.07 101.46 11.83 47.63 99.71 12.48 46.85 100.59 12.15 2 0 13.13 -999 ? O3 SO4 O 1 >SER^O 53 47.35 102.32 8.40 46.54 104.57 7.99 46.95 103.44 8.19 2 0 7.61 -999 ? O2 SO4 O 1 >VAL^O 54 49.67 99.93 6.58 49.54 97.77 6.38 49.60 98.85 6.48 3 0 9.68 -999 ? O3 SO4 O 1 >ASN^O 55 52.63 100.84 3.52 54.19 101.47 2.25 53.41 101.15 2.88 2 0 6.13 -999 ? O3 SO4 O 1 >MET?O 56 50.32 105.13 4.52 46.60 103.87 2.73 48.46 104.50 3.63 2 0 -5.97 -999 ? O2 SO4 O 1s >ALA^O 57 51.71 108.23 6.28 53.13 108.78 6.01 52.42 108.51 6.15 2 0 -3.26 -999 ? O3 SO4 O 1s >THR^O 58 49.13 110.72 4.95 49.11 111.96 3.17 49.12 111.34 4.06 2 0 -3.96 -999 ? O2 SO4 O 1s >LEU^O 59 45.25 108.04 4.67 43.11 107.72 4.55 44.18 107.88 4.61 3 0 6.69 -999 ? O2 SO4 O 1 >VAL^O 60 46.24 107.64 9.45 47.69 108.52 10.84 46.96 108.08 10.15 3 0 8.25 -999 ? O2 SO4 O 1 >TYR^O 61 42.53 104.06 8.58 41.21 104.67 6.19 41.87 104.37 7.39 3 0 9.98 -999 ? O3 GOL O 118 >GLU^O 62 43.78 107.26 14.60 43.51 109.29 15.11 43.65 108.28 14.85 2 0 10.43 -999 ? O3 GOL O 118 >SER^O 63 39.60 102.89 14.88 37.81 104.40 15.54 38.71 103.64 15.21 2 0 -3.16 -999 ? O3 GOL O 118s >TRP^O 64 39.31 98.27 14.03 36.89 95.18 14.13 38.10 96.73 14.08 3 0 -7.20 -999 ? O3 GOL O 118s >LYS^O 65 33.62 99.25 14.26 29.08 101.19 18.48 31.35 100.22 16.37 2 0 2.70 -999 ? O3 SO4 O 5s >GLN^O 66 32.18 94.91 11.23 30.92 93.87 9.82 31.55 94.39 10.52 2 0 8.09 -999 ? O1 GOL P 116 >GLU^O 67 27.67 99.78 14.18 27.29 101.82 14.52 27.48 100.80 14.35 2 0 -2.91 -999 ? O2 SO4 O 5s >GLY^O 68 25.38 95.29 10.58 26.23 95.48 10.56 25.80 95.38 10.57 1 0 -3.35 -999 ? O1 GOL P 116s >THR^O 69 26.99 95.17 7.12 25.44 94.69 5.70 26.21 94.93 6.41 2 0 3.39 -999 ? O2 GOL P 116s >LYS^O 70 28.47 98.65 7.63 24.66 101.28 4.51 26.56 99.97 6.07 2 0 -2.80 -999 ? O3 GOL O 117s >LEU^O 71 33.15 98.84 7.80 35.08 98.17 8.55 34.12 98.50 8.17 3 0 8.01 -999 ? O3 GOL O 118 >ILE^O 72 32.11 103.15 11.76 31.20 103.89 12.53 31.65 103.52 12.15 3 0 -3.77 -999 ? C1 GOL O 118s >LEU^O 73 37.14 103.48 8.76 37.76 101.55 8.01 37.45 102.51 8.38 3 0 6.69 -999 ? O3 GOL O 118 >THR^O 74 37.94 106.74 11.89 37.30 106.54 13.92 37.62 106.64 12.90 2 0 4.07 -999 ? O3 GOL O 118 >GLY^O 75 41.29 108.42 11.58 40.69 109.00 11.49 40.99 108.71 11.54 1 0 8.66 -999 ? O3 GOL O 118 >LYS^O 76 42.94 111.55 10.34 47.08 112.30 15.10 45.01 111.93 12.72 2 0 13.45 -999 ? O2 SO4 O 1 >SER^O 77 44.60 113.02 7.25 42.78 112.43 5.75 43.69 112.72 6.50 2 0 -9.32 -999 ? O2 SO4 O 1s >ILE^O 78 49.31 114.07 7.73 49.31 114.16 9.10 49.31 114.11 8.41 3 0 -8.01 -999 ? O1 SO4 O 1s >GLY^O 79 48.29 118.08 5.47 48.71 118.00 6.23 48.50 118.04 5.85 1 0 -9.85 -999 ? O1 SO4 O 1s >ASN^O 80 51.43 121.56 4.44 53.16 122.74 4.85 52.30 122.15 4.65 2 0 13.27 -999 ? O1 SO4 O 1 >GLY^O 81 50.42 122.26 9.14 49.89 121.79 8.82 50.16 122.03 8.98 1 0 14.35 -999 ? O1 SO4 O 1 >THR^O 83 45.26 117.61 10.19 46.45 117.19 11.91 45.85 117.40 11.05 2 0 -13.42 -999 ? O2 SO4 O 1s >ILE^O 84 40.84 117.14 8.80 40.01 118.18 8.12 40.43 117.66 8.46 3 0 14.12 -999 ? O1 GOL M 117 >GLU^O 85 40.62 113.52 14.27 41.12 111.49 14.51 40.87 112.51 14.39 2 0 9.31 -999 ? O3 GOL M 117 >PHE^O 86 38.57 110.38 8.31 40.41 108.29 8.01 39.49 109.34 8.16 3 0 9.92 -999 ? O3 GOL O 118 >VAL^O 87 34.47 109.34 10.62 33.37 109.23 12.50 33.92 109.29 11.56 3 0 5.18 -999 ? O3 GOL M 117 >ASP^O 88 34.76 107.10 6.41 35.92 108.81 5.85 35.34 107.95 6.13 2 0 9.28 -999 ? O2 GOL O 117 >THR^O 89 30.86 104.81 6.95 28.93 104.89 7.92 29.90 104.85 7.44 2 0 -4.58 -999 ? C1 GOL O 117s >MET?O 90 31.50 102.04 4.40 34.61 103.48 4.14 33.06 102.76 4.27 2 0 7.08 -999 ? O2 GOL O 117 >ASP^O 91 28.46 99.14 1.94 26.78 100.30 2.28 27.62 99.72 2.11 2 0 3.32 -999 ? O3 GOL O 116s >ILE^O 92 31.26 94.88 4.63 32.04 94.32 5.68 31.65 94.60 5.15 3 0 -6.69 -999 ? O3 GOL O 116s >LYS^O 93 30.30 94.08 0.06 26.74 96.80 -2.07 28.52 95.44 -1.00 2 0 -3.13 -999 ? O1 GOL O 116s >LEU^O 95 33.69 90.03 4.95 34.93 90.22 6.74 34.31 90.13 5.85 3 0 10.50 -999 ? O1 GOL O 116 >THR^O 96 36.03 86.11 3.33 36.12 85.95 1.12 36.08 86.03 2.22 2 0 12.97 -999 ? O1 GOL O 116 >ALA^O 97 39.26 84.58 4.70 39.59 83.07 4.68 39.42 83.82 4.69 2 0 13.73 -999 ? O2 SO4 G 19 >ASP^O 98 41.49 85.31 0.64 42.11 83.38 1.27 41.80 84.35 0.95 2 0 15.47 -999 ? O1 SO4 G 19 >SER^O 99 39.17 89.30 0.67 37.46 88.16 -0.61 38.31 88.73 0.03 2 0 12.70 -999 ? O1 GOL O 116 >LEU^O 100 38.09 93.08 3.11 37.10 94.24 4.68 37.60 93.66 3.89 3 0 11.52 -999 ? O1 GOL O 116 >VAL^O 101 35.48 94.64 -0.47 35.00 94.02 -2.51 35.24 94.33 -1.49 3 0 8.76 -999 ? O1 GOL O 116 >LEU^O 102 35.28 98.74 1.82 35.96 98.06 3.78 35.62 98.40 2.80 3 0 9.90 -999 ? O3 GOL O 116 >ASP^O 103 31.02 99.82 -1.51 30.26 100.79 -3.20 30.64 100.31 -2.36 2 0 7.31 -999 ? O2 GOL O 117 >ASN^O 104 32.99 105.09 0.96 32.19 106.87 1.94 32.59 105.98 1.45 2 0 -4.25 -999 ? O2 GOL O 117s >GLN^O 105 29.41 108.06 -0.30 29.69 110.16 -0.29 29.55 109.11 -0.29 2 0 -5.41 -999 ? O2 GOL O 117s >GLY^O 106 30.15 105.45 -5.44 30.73 105.49 -4.91 30.44 105.47 -5.17 1 0 7.68 -999 ? O2 GOL O 117 >MET?O 107 33.69 104.23 -4.80 36.76 105.00 -6.15 35.23 104.62 -5.47 2 0 11.84 -999 ? O2 GOL O 117 >GLU^O 108 34.25 98.12 -4.63 32.88 96.73 -5.38 33.56 97.43 -5.00 2 0 8.65 -999 ? O1 GOL O 116 >ILE^O 109 39.14 100.10 -2.63 39.72 101.17 -1.88 39.43 100.63 -2.25 3 0 12.97 -999 ? O2 GOL O 117 >TYR^O 111 41.51 96.40 1.24 41.55 99.15 1.69 41.53 97.78 1.46 3 0 13.95 -999 ? O2 SO4 O 1 >ALA^O 112 43.43 91.06 0.10 44.51 90.58 -0.91 43.97 90.82 -0.41 2 0 17.56 -999 ? O1 SO4 G 19 >LYS^O 113 44.31 89.60 3.48 41.76 87.12 7.16 43.04 88.36 5.32 2 0 10.65 -999 ? O2 SO4 G 19 >GLN^O 114 50.08 91.63 4.49 50.91 93.39 5.34 50.50 92.51 4.91 2 0 13.21 -999 ? O3 SO4 G 19 >ALA^P 23 6.88 84.98 10.44 5.49 84.36 10.19 6.19 84.67 10.31 2 0 -10.94 -999 ? O4 SO4 P 14s >SER^P 24 6.73 88.82 10.63 5.67 90.97 11.06 6.20 89.90 10.85 2 0 13.93 -999 ? O4 SO4 P 14 >ILE^P 25 10.27 91.59 8.89 10.92 92.49 8.01 10.60 92.04 8.45 3 0 12.23 -999 ? C1 GOL P 116 >VAL^P 26 8.08 93.78 12.46 6.21 94.97 12.49 7.14 94.38 12.48 3 0 15.45 -999 ? O4 SO4 P 14 >GLY^P 27 10.19 93.89 15.65 10.57 94.32 15.03 10.38 94.11 15.34 1 0 13.67 -999 ? O4 SO4 P 14 >SER^P 28 13.63 94.82 17.00 13.01 96.60 18.52 13.32 95.71 17.76 2 0 9.89 -999 ? C3 GOL N 118 >TRP^P 29 14.14 92.93 12.90 13.62 89.10 13.64 13.88 91.02 13.27 3 0 9.79 -999 ? O4 SO4 P 14 >VAL^P 30 19.89 92.97 17.21 18.98 93.40 19.19 19.43 93.19 18.20 3 0 10.74 -999 ? O1 GOL P 116 >GLU^P 31 24.60 93.37 15.78 25.62 93.72 13.95 25.11 93.55 14.87 2 0 6.38 -999 ? O1 GOL P 116 >PRO^P 32 26.44 89.81 19.98 25.69 91.89 19.63 26.07 90.85 19.80 3 0 12.62 -999 ? O1 GOL P 116 >VAL^P 33 27.96 95.44 20.50 27.48 97.42 21.26 27.72 96.43 20.88 3 0 8.18 -999 ? O3 SO4 O 5 >PRO^P 34 31.00 95.11 17.43 30.86 94.70 19.62 30.93 94.91 18.53 3 0 8.93 -999 ? O3 SO4 O 5 >GLY^P 35 33.75 94.57 22.73 32.99 94.58 22.80 33.37 94.57 22.76 1 0 10.40 -999 ? O2 GOL O 118 >LEU^P 36 30.18 96.82 24.84 31.24 98.73 24.95 30.71 97.78 24.90 3 0 9.65 -999 ? O2 GOL O 118 >GLU^P 37 29.76 90.47 28.56 30.19 88.95 27.15 29.98 89.71 27.85 2 0 10.93 -999 ? O3 GOL H 116 >GLY^P 38 25.79 92.38 27.27 26.11 92.79 26.70 25.95 92.59 26.99 1 0 13.06 -999 ? O3 GOL H 116 >GLN^P 39 26.55 97.05 26.32 25.13 97.15 27.89 25.84 97.10 27.10 2 0 12.37 -999 ? O1 SO4 O 5 >VAL^P 40 23.16 95.04 21.75 21.37 94.03 22.47 22.26 94.54 22.11 3 0 12.04 -999 ? O1 SO4 O 5 >GLN^P 41 25.05 96.68 17.42 26.99 97.40 16.90 26.02 97.04 17.16 2 0 6.63 -999 ? O3 SO4 O 5 >GLY^P 42 20.47 96.86 15.62 20.37 97.60 15.89 20.42 97.23 15.76 1 0 8.10 -999 ? O1 GOL P 116 >ILE^P 43 17.41 97.81 12.38 17.73 98.21 11.01 17.57 98.01 11.69 3 0 6.73 -999 ? C2 GOL P 116 >LYS^P 44 13.70 98.35 15.04 10.04 100.76 19.64 11.87 99.56 17.34 2 0 8.75 -999 ? C3 GOL N 118 >MET?P 45 11.09 98.00 12.31 13.20 95.64 9.44 12.14 96.82 10.87 2 0 9.31 -999 ? C3 GOL P 116 >GLU^P 46 8.38 100.72 14.99 8.13 102.61 15.91 8.26 101.66 15.45 2 0 8.74 -999 ? O2 GOL N 118 >GLU^P 47 2.48 97.12 12.52 1.85 96.26 10.69 2.16 96.69 11.60 2 0 18.54 -999 ? O2 GOL N 118 >GLY^P 48 3.70 101.64 9.12 4.36 101.17 9.05 4.03 101.40 9.08 1 0 15.16 -999 ? O2 GOL N 118 >GLY^P 49 7.26 101.51 7.79 7.22 101.78 8.51 7.24 101.65 8.15 1 0 13.49 -999 ? O2 GOL N 118 >VAL^P 50 9.21 103.48 10.38 8.79 105.15 11.76 9.00 104.31 11.07 3 0 9.16 -999 ? O2 GOL N 118 >ALA^P 51 12.66 102.07 11.20 13.52 101.51 10.08 13.09 101.79 10.64 2 0 9.01 -999 ? O2 GOL N 118 >SER^P 52 15.08 103.33 13.87 13.75 102.99 15.83 14.41 103.16 14.85 2 0 4.64 -999 ? O2 GOL N 118 >SER^P 53 18.55 102.49 15.11 19.97 103.76 13.63 19.26 103.12 14.37 2 0 -4.57 -999 ? O1 GOL N 118s >VAL^P 54 18.94 100.58 18.36 17.77 98.85 19.03 18.36 99.72 18.69 3 0 5.68 -999 ? O3 GOL N 118 >ASN^P 55 22.36 100.79 21.15 21.05 100.47 22.78 21.70 100.63 21.97 2 0 7.01 -999 ? O3 GOL N 118 >MET?P 56 23.84 103.31 17.16 23.92 99.96 14.52 23.88 101.63 15.84 2 0 5.70 -999 ? O2 SO4 O 5 >ALA^P 57 24.71 106.96 16.60 25.62 107.67 17.64 25.17 107.31 17.12 2 0 -3.63 -999 ? O1 SO4 O 5s >THR^P 58 26.74 106.91 13.38 28.81 106.63 12.95 27.77 106.77 13.17 2 0 -3.85 -999 ? O4 SO4 O 5s >LEU^P 59 24.04 103.52 11.33 25.28 102.51 9.96 24.66 103.01 10.64 3 0 6.17 -999 ? O2 SO4 O 5 >VAL^P 60 20.47 106.53 11.70 20.18 108.59 12.53 20.32 107.56 12.11 3 0 4.24 -999 ? O1 GOL N 118 >TYR^P 61 18.66 102.00 10.05 20.82 100.56 9.00 19.74 101.28 9.53 3 0 -4.59 -999 ? O3 GOL P 116s >GLU^P 62 15.84 108.00 8.72 16.43 109.61 7.47 16.13 108.80 8.09 2 0 8.83 -999 ? O1 GOL N 118 >SER^P 63 12.25 103.53 7.27 12.28 104.54 5.10 12.27 104.04 6.18 2 0 10.85 -999 ? O3 GOL P 116 >TRP^P 64 10.30 99.35 8.86 8.21 96.25 7.69 9.26 97.80 8.28 3 0 12.41 -999 ? O3 GOL P 116 >GLN^P 66 9.59 92.11 3.10 9.04 90.69 4.55 9.31 91.40 3.83 2 0 14.29 -999 ? C1 GOL P 116 >GLU^P 67 8.57 95.87 -2.10 8.95 97.27 -3.65 8.76 96.57 -2.88 2 0 15.84 -999 ? O2 GOL O 116 >GLY^P 68 8.49 89.71 -1.59 8.86 90.26 -0.99 8.68 89.99 -1.29 1 0 16.97 -999 ? C3 GOL P 116 >THR^P 69 11.77 88.61 0.00 12.02 86.63 -0.79 11.90 87.62 -0.40 2 0 15.62 -999 ? C1 GOL P 116 >LYS^P 70 13.58 91.94 -0.60 17.34 91.35 -4.74 15.46 91.64 -2.67 2 0 10.09 -999 ? O2 GOL O 116 >LEU^P 71 14.67 93.77 3.68 14.20 94.54 5.62 14.43 94.16 4.65 3 0 7.99 -999 ? C3 GOL P 116 >ILE^P 72 13.80 98.59 0.47 13.44 98.34 -0.34 13.62 98.46 0.07 3 0 9.85 -999 ? O3 GOL P 116 >LEU^P 73 17.25 99.32 5.32 16.77 97.83 6.86 17.01 98.58 6.09 3 0 4.42 -999 ? O3 GOL P 116 >THR^P 74 16.48 103.79 4.26 15.18 105.04 3.06 15.83 104.42 3.66 2 0 9.33 -999 ? O3 GOL P 116 >GLY^P 75 18.67 105.80 6.61 18.89 105.99 5.82 18.78 105.90 6.21 1 0 7.56 -999 ? O3 GOL P 116 >LYS^P 76 21.57 108.14 6.88 18.29 112.95 9.52 19.93 110.55 8.20 2 0 8.40 -999 ? O1 GOL N 118 >SER^P 77 25.12 108.12 8.19 26.65 107.93 6.33 25.88 108.02 7.26 2 0 -2.60 -999 ? O1 GOL O 117s >ILE^P 78 25.86 111.36 11.55 24.90 112.41 11.26 25.38 111.89 11.40 3 0 7.99 -999 ? C1 GOL M 117 >GLY^P 79 30.14 112.15 10.36 29.71 112.68 9.85 29.92 112.42 10.11 1 0 6.71 -999 ? O1 GOL M 117 >ASN^P 80 33.01 114.51 8.11 33.78 112.54 8.15 33.39 113.52 8.13 2 0 9.11 -999 ? O1 GOL M 117 >GLY^P 81 29.90 117.63 10.25 29.83 117.00 9.70 29.87 117.31 9.97 1 0 9.76 -999 ? O1 GOL M 117 >GLN^P 82 29.48 117.27 5.99 31.10 116.92 4.71 30.29 117.09 5.35 2 0 11.39 -999 ? C1 GOL O 117 >THR^P 83 25.06 113.64 6.74 23.19 113.81 7.76 24.12 113.72 7.25 2 0 8.34 -999 ? O1 GOL O 117 >ILE^P 84 26.12 110.35 3.47 27.25 110.11 2.59 26.68 110.23 3.03 3 0 -3.80 -999 ? O1 GOL O 117s >GLU^P 85 19.80 111.28 2.88 18.55 110.62 4.49 19.17 110.95 3.69 2 0 8.22 -999 ? O1 GOL O 117 >PHE^P 86 22.23 104.46 3.99 21.58 103.51 6.53 21.91 103.98 5.26 3 0 -4.27 -999 ? O3 GOL O 117s >VAL^P 87 19.04 103.20 0.74 17.21 103.74 -0.22 18.12 103.47 0.26 3 0 8.16 -999 ? O3 GOL P 116 >ASP^P 88 20.86 99.13 2.40 22.48 100.39 2.84 21.67 99.76 2.62 2 0 -3.75 -999 ? O3 GOL P 116s >THR^P 89 18.39 96.68 -0.64 17.19 96.94 -2.40 17.79 96.81 -1.52 2 0 7.59 -999 ? O2 GOL O 116 >MET?P 90 18.88 93.20 0.85 21.55 94.68 2.55 20.21 93.94 1.70 2 0 -4.00 -999 ? C3 GOL O 116s >ASP^P 91 18.31 88.62 -0.61 18.51 89.20 -2.61 18.41 88.91 -1.61 2 0 9.88 -999 ? O2 GOL O 116 >ILE^P 92 14.49 88.35 3.78 13.52 88.93 4.73 14.00 88.64 4.25 3 0 11.04 -999 ? C1 GOL P 116 >LYS^P 93 17.42 84.56 3.61 19.98 83.98 -1.12 18.70 84.27 1.24 2 0 12.84 -999 ? C1 GOL O 116 >ARG^P 94 17.30 81.33 9.67 15.86 78.83 10.73 16.58 80.08 10.20 2 0 -3.13 -999 ? O1 SO4 P 14s >LEU^P 95 12.06 85.93 8.07 10.96 87.66 8.88 11.51 86.80 8.48 3 0 -8.58 -999 ? O4 SO4 P 14s >THR^P 96 11.54 83.30 12.02 13.20 82.00 12.38 12.37 82.65 12.20 2 0 -2.70 -999 ? O4 SO4 P 14s >ALA^P 97 10.24 84.42 15.41 9.46 83.54 16.38 9.85 83.98 15.89 2 0 6.74 -999 ? O4 SO4 P 14 >ASP^P 98 14.31 83.29 17.44 12.96 82.71 18.93 13.64 83.00 18.19 2 0 5.26 -999 ? O2 SO4 P 14 >SER^P 99 16.07 85.27 13.65 17.23 83.26 14.40 16.65 84.27 14.02 2 0 -2.74 -999 ? O4 SO4 P 14s >LEU^P 100 16.21 88.94 10.81 15.46 90.26 9.21 15.83 89.60 10.01 3 0 9.09 -999 ? O1 GOL P 116 >VAL^P 101 19.34 86.65 8.10 20.54 84.80 8.13 19.94 85.73 8.12 3 0 8.59 -999 ? O4 SO4 P 14 >LEU^P 102 19.86 90.66 5.68 18.11 91.69 6.46 18.98 91.17 6.07 3 0 5.42 -999 ? C1 GOL P 116 >ASP^P 103 22.17 87.40 1.82 23.82 86.69 0.66 23.00 87.05 1.24 2 0 8.64 -999 ? O1 GOL O 116 >ASN^P 104 23.91 92.39 -0.27 23.84 93.63 -2.01 23.88 93.01 -1.14 2 0 -3.83 -999 ? O2 GOL O 116s >GLY^P 106 28.22 87.18 -0.80 27.79 87.83 -0.56 28.01 87.51 -0.68 1 0 7.89 -999 ? O1 GOL O 116 >MET?P 107 27.69 89.39 2.26 29.80 90.72 4.40 28.74 90.06 3.33 2 0 6.55 -999 ? O1 GOL O 116 >GLU^P 108 24.23 85.80 5.78 24.01 83.74 5.39 24.12 84.77 5.58 2 0 11.48 -999 ? O1 GOL P 116 >ILE^P 109 24.25 90.69 8.51 23.50 91.89 8.90 23.87 91.29 8.70 3 0 -3.67 -999 ? O1 GOL P 116s >ARG^P 110 22.13 83.75 12.74 20.12 81.47 11.90 21.13 82.61 12.32 2 0 -4.14 -999 ? O1 SO4 P 14s >TYR^P 111 20.04 91.58 12.64 21.18 93.74 11.26 20.61 92.66 11.95 3 0 -4.96 -999 ? O1 GOL P 116s >ALA^P 112 18.33 87.95 16.83 19.08 87.49 18.06 18.71 87.72 17.44 2 0 7.79 -999 ? O2 SO4 P 14 >LYS^P 113 14.91 89.17 18.02 10.22 88.61 16.05 12.56 88.89 17.03 2 0 9.14 -999 ? O4 SO4 P 14 >GLN^P 114 16.12 93.81 22.10 16.33 95.94 21.92 16.23 94.88 22.01 2 0 9.91 -999 ? O3 GOL N 118