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 mGLY.A 0 26.07 15.16 -8.12 25.81 14.58 -8.89 26.22 17.47 -7.36 25.89 17.75 -8.51 26.47 16.03 -6.98-999.99-999.99-999.99 1 0 21.43-999 ?-999 ?-999 ? O1 GOL A 116 mALA.A 23 26.38 18.38 -6.41 26.69 18.02 -5.54 27.21 20.40 -7.51 28.36 19.96 -7.49 26.12 19.78 -6.65 26.03 20.52 -5.33 2 0 20.57-999 ?-999 ?-999 ? C1 GOL A 117 mSER.A 24 26.85 21.43 -8.26 25.88 21.67 -8.19 28.43 23.27 -8.31 27.78 23.90 -7.47 27.78 22.14 -9.11 27.07 22.72 -10.32 2 0 18.71-999 ?-999 ?-999 ? O1 GOL A 117 mILE.A 25 29.69 23.54 -8.61 30.08 22.94 -9.31 30.09 25.98 -8.55 30.44 27.01 -7.98 30.42 24.62 -7.95 31.95 24.36 -8.02 3 0 14.96-999 ?-999 ?-999 ? O1 GOL A 117 mVAL.A 26 29.41 26.00 -9.68 29.18 25.10 -10.04 28.05 27.99 -9.40 27.07 27.38 -8.98 29.05 27.27 -10.32 28.45 27.02 -11.72 3 0 15.94-999 ?-999 ?-999 ? O1 GOL A 117 mGLY^A 27 28.33 29.25 -9.08 29.18 29.59 -9.49 28.29 31.10 -7.43 29.50 31.25 -7.63 27.49 30.07 -8.22-999.99-999.99-999.99 1 0 15.94-999 ?-999 ?-999 ? O1 GOL A 117 mSER^A 28 27.60 31.80 -6.54 26.62 31.60 -6.53 28.34 32.16 -4.27 27.36 31.69 -3.69 28.22 32.77 -5.66 27.43 34.07 -5.61 2 0 14.50-999 ?-999 ?-999 ? O1 GOL A 117 mTRP^A 29 29.54 32.24 -3.73 30.19 32.75 -4.30 30.44 32.74 -1.54 31.42 33.42 -1.88 29.91 31.67 -2.46 31.02 30.69 -2.76 3 0 12.35-999 ?-999 ?-999 ? C1 GOL A 117 mVAL^A 30 29.84 32.91 -0.37 29.09 32.27 -0.18 30.43 33.47 1.99 29.87 32.43 2.39 30.26 33.95 0.55 29.24 35.13 0.55 3 0 12.29-999 ?-999 ?-999 ? C3 GOL A 117 mGLU^A 31 31.16 34.29 2.75 31.51 35.09 2.26 31.32 35.42 4.86 31.48 36.46 4.22 31.44 34.07 4.16 32.86 33.58 4.38 2 0 12.10-999 ?-999 ?-999 ? O2 GOL A 117 mPRO^A 32 31.09 35.40 6.18 30.94 34.51 6.59 32.39 37.38 6.83 33.44 36.71 6.82 31.05 36.66 6.90 30.77 36.22 8.34 3 0 13.94-999 ?-999 ?-999 ? O3 GOL A 117 mVAL^A 33 32.36 38.71 6.73 31.44 39.09 6.65 34.15 39.50 8.16 33.47 39.95 9.08 33.60 39.50 6.73 33.34 40.96 6.28 3 0 12.49-999 ?-999 ?-999 ? O3 GOL A 117 mPRO.A 34 35.38 38.96 8.37 35.83 38.57 7.57 35.95 40.39 10.29 36.36 41.33 9.61 35.94 38.98 9.71 37.39 38.50 9.47 3 0 12.70-999 ?-999 ?-999 ? O3 GOL A 117 mGLY.A 35 35.46 40.53 11.51 35.10 39.69 11.92 34.36 42.81 11.77 34.30 43.91 12.32 35.44 41.82 12.19-999.99-999.99-999.99 1 0 15.97-999 ?-999 ?-999 ? O3 GOL A 117 mLEU^A 36 33.52 42.46 10.80 33.69 41.54 10.43 31.15 42.58 10.29 30.80 41.94 9.28 32.45 43.35 10.33 32.76 43.94 8.96 3 0 17.07-999 ?-999 ?-999 ? O3 GOL A 117 mGLU^A 37 30.44 42.62 11.42 30.87 43.16 12.15 28.15 42.36 10.52 28.01 43.56 10.24 29.16 41.92 11.58 28.57 42.18 12.98 2 0 19.41-999 ?-999 ?-999 ? O3 GOL A 117 mGLY^A 38 27.46 41.38 9.93 27.72 40.46 10.23 26.89 41.74 7.48 26.07 41.72 6.57 26.43 41.67 8.93-999.99-999.99-999.99 1 0 20.06-999 ?-999 ?-999 ? O3 GOL A 117 mGLN^A 39 28.20 41.84 7.28 28.73 41.85 8.13 29.24 40.56 5.46 29.59 39.69 6.25 28.81 41.92 5.97 30.04 42.81 6.08 2 0 16.99-999 ?-999 ?-999 ? O3 GOL A 117 mVAL^A 40 29.24 40.38 4.14 28.88 41.15 3.61 30.69 39.42 2.41 30.69 40.50 1.82 29.73 39.14 3.55 28.57 38.20 3.08 3 0 14.44-999 ?-999 ?-999 ? O3 GOL A 117 mGLN^A 41 31.58 38.47 2.15 31.52 37.68 2.77 32.76 37.21 0.46 32.50 36.16 1.10 32.56 38.57 1.09 33.91 39.09 1.63 2 0 11.10-999 ?-999 ?-999 ? C3 GOL A 117 mGLY^A 42 33.27 37.18 -0.76 33.43 38.07 -1.19 33.86 35.92 -2.85 34.46 36.88 -3.37 33.55 35.90 -1.39-999.99-999.99-999.99 1 0 9.13-999 ?-999 ?-999 ? C3 GOL A 117 mILE^A 43 33.39 34.89 -3.54 32.81 34.27 -3.01 32.51 34.18 -5.76 31.73 33.33 -5.30 33.69 34.69 -4.95 34.88 33.68 -5.07 3 0 9.34-999 ?-999 ?-999 ? O1 GOL A 117 mLYS^A 44 32.34 34.75 -6.95 32.98 35.50 -7.13 32.04 33.54 -9.01 32.93 34.08 -9.66 31.32 34.32 -7.90 30.60 35.53 -8.51 2 0 12.30-999 ?-999 ?-999 ? O1 GOL A 117 mMETA 45 31.67 32.27 -9.19 30.97 31.95 -8.55 31.18 31.21 -11.28 30.12 30.68 -10.99 32.25 31.44 -10.23 32.77 30.12 -9.64 2 0 12.40-999 ?-999 ?-999 ? O1 GOL A 117 mGLU^A 46 31.47 31.66 -12.51 32.39 32.03 -12.59 30.85 30.57 -14.66 32.01 30.16 -14.84 30.52 31.59 -13.61 30.48 32.94 -14.33 2 0 15.82-999 ?-999 ?-999 ? O1 GOL A 117 mGLU^A 47 29.83 30.17 -15.40 28.94 30.48 -15.07 31.00 30.09 -17.49 30.88 31.30 -17.63 30.05 29.33 -16.58 28.75 29.10 -17.34 2 0 18.41-999 ?-999 ?-999 ? O1 GOL A 117 mGLY^A 48 31.97 29.38 -18.08 31.96 28.40 -17.84 34.27 30.20 -18.28 35.22 30.57 -18.92 32.94 29.98 -18.98-999.99-999.99-999.99 1 0 18.48-999 ?-999 ?-999 ? O1 GOL A 117 mGLY^A 49 34.32 29.94 -16.98 33.43 29.70 -16.58 35.88 31.32 -15.55 36.89 31.42 -14.85 35.56 30.02 -16.22-999.99-999.99-999.99 1 0 14.81-999 ?-999 ?-999 ? O1 GOL A 117 mVAL^A 50 35.04 32.33 -15.74 34.27 32.13 -16.35 34.91 33.51 -13.60 33.89 32.92 -13.23 35.28 33.60 -15.10 34.45 34.75 -15.73 3 0 13.91-999 ?-999 ?-999 ? O1 GOL A 117 mALA^A 51 35.76 34.09 -12.77 36.60 34.40 -13.21 35.68 35.73 -11.05 36.48 36.45 -11.70 35.51 34.25 -11.34 36.46 33.41 -10.50 2 0 10.87-999 ?-999 ?-999 ? O1 GOL A 117 mSER^A 52 34.93 36.22 -10.08 34.31 35.56 -9.65 34.83 37.71 -8.20 34.11 36.92 -7.59 35.03 37.59 -9.70 33.97 38.41 -10.45 2 0 11.27-999 ?-999 ?-999 ? O1 GOL A 117 mSER^A 53 35.49 38.70 -7.61 36.06 39.24 -8.23 34.00 39.52 -5.80 33.42 40.32 -6.54 35.37 38.96 -6.18 36.48 39.92 -5.75 2 0 10.12-999 ?-999 ?-999 ? C3 GOL A 117 mVAL^A 54 33.50 39.07 -4.65 34.03 38.34 -4.22 32.74 40.38 -2.82 33.25 39.79 -1.84 32.30 39.60 -4.07 31.30 38.48 -3.63 3 0 12.02-999 ?-999 ?-999 ? C3 GOL A 117 mASN^A 55 32.61 41.71 -2.88 32.28 42.02 -3.77 34.34 42.55 -1.23 34.57 42.49 -0.02 32.91 42.62 -1.77 31.89 42.43 -0.64 2 0 12.91-999 ?-999 ?-999 ? C3 GOL A 117 mMETA 56 35.30 42.58 -2.14 34.98 42.58 -3.08 37.41 43.54 -2.71 37.14 43.52 -3.92 36.71 42.59 -1.76 37.31 41.20 -1.81 2 0 10.22-999 ?-999 ?-999 ? O3 GOL A 117 mALA^A 57 38.32 44.34 -2.15 38.44 44.16 -1.18 40.49 45.02 -3.20 41.04 45.45 -4.22 39.06 45.39 -2.89 39.03 46.70 -2.06 2 0 11.71-999 ?-999 ?-999 ? O3 GOL A 117 mTHR^A 58 41.11 44.24 -2.32 40.53 43.98 -1.54 42.64 42.56 -3.31 43.60 42.45 -4.07 42.50 43.80 -2.47 43.14 43.52 -1.10 2 0 9.38-999 ?-999 ?-999 ? O3 GOL A 117 mLEU^A 59 41.72 41.62 -3.14 41.03 41.82 -2.45 40.82 40.53 -5.05 39.60 40.68 -4.83 41.76 40.38 -3.90 41.28 39.20 -3.11 3 0 -6.98-999 ?-999 ?-999 ? O3 GOL A 117s mVAL^A 60 41.36 40.50 -6.26 42.36 40.42 -6.27 40.59 39.25 -8.18 41.56 38.93 -8.88 40.57 40.59 -7.47 41.14 41.69 -8.39 3 0 9.48-999 ?-999 ?-999 ? C3 GOL A 117 mTYR^A 61 39.55 38.44 -8.02 38.82 38.78 -7.42 39.26 37.33 -10.18 38.62 38.30 -10.60 39.53 37.15 -8.70 38.54 36.15 -8.09 3 0 -7.96-999 ?-999 ?-999 ? O1 GOL A 117s mGLU^A 62 39.77 36.39 -10.96 40.24 35.68 -10.45 39.20 35.13 -13.08 38.45 35.17 -14.04 39.64 36.44 -12.43 40.95 36.94 -13.07 2 0 10.50-999 ?-999 ?-999 ? O1 GOL A 117 mSER^A 63 39.65 33.98 -12.59 40.29 34.06 -11.83 39.20 31.58 -12.18 39.85 31.67 -11.12 39.19 32.71 -13.18 40.07 32.29 -14.39 2 0 10.43-999 ?-999 ?-999 ? O1 GOL A 117 mTRP^A 64 38.47 30.52 -12.53 37.96 30.66 -13.37 38.45 28.08 -12.71 38.06 28.17 -13.88 38.42 29.29 -11.76 37.17 29.22 -10.88 3 0 9.80-999 ?-999 ?-999 ? O1 GOL A 117 mLYS^A 65 38.92 26.96 -12.19 39.24 27.05 -11.25 38.90 24.62 -11.84 39.56 24.73 -10.81 38.96 25.71 -12.89 40.28 25.56 -13.63 2 0 12.05-999 ?-999 ?-999 ? O1 GOL A 117 mGLN^A 66 38.12 23.59 -12.10 37.65 23.68 -12.98 38.43 21.18 -11.91 37.94 20.88 -13.01 37.97 22.44 -11.19 36.53 22.22 -10.80 2 0 11.74-999 ?-999 ?-999 ? O1 GOL A 116 mGLU^A 67 39.35 20.46 -11.29 39.64 20.88 -10.43 39.72 18.22 -10.62 40.55 18.17 -9.71 39.89 19.18 -11.79 41.36 19.32 -12.22 2 0 11.17-999 ?-999 ?-999 ? O1 GOL A 116 mGLY^A 68 38.59 17.53 -10.60 37.99 17.70 -11.38 38.04 17.36 -8.24 37.17 18.23 -8.17 38.28 16.60 -9.53-999.99-999.99-999.99 1 0 -11.73-999 ?-999 ?-999 ? O1 GOL A 116s mTHR^A 69 38.81 17.01 -7.22 39.43 16.25 -7.43 39.71 18.87 -5.85 39.82 19.49 -4.80 38.75 17.69 -5.92 39.04 16.73 -4.77 2 0 9.40-999 ?-999 ?-999 ? O1 GOL A 116 mLYS^A 70 40.42 19.19 -6.94 40.30 18.56 -7.71 40.58 21.57 -7.58 39.98 21.47 -8.64 41.29 20.36 -6.97 42.57 20.09 -7.77 2 0 6.71-999 ?-999 ?-999 ? O1 GOL A 116 mLEU^A 71 40.61 22.69 -6.89 41.02 22.61 -5.98 41.27 24.85 -7.64 42.10 25.02 -6.73 40.08 23.93 -7.42 39.09 24.58 -6.45 3 0 8.04-999 ?-999 ?-999 ? O1 GOL A 116 mILE^A 72 41.37 25.45 -8.83 40.66 25.19 -9.48 41.81 27.77 -9.32 40.99 27.90 -10.21 42.44 26.40 -9.11 43.21 26.05 -10.39 3 0 8.14-999 ?-999 ?-999 ? O1 GOL A 117 mLEU^A 73 42.20 28.76 -8.50 42.89 28.49 -7.83 42.77 31.05 -8.99 43.90 30.91 -8.48 41.65 30.11 -8.59 41.02 30.57 -7.26 3 0 5.71-999 ?-999 ?-999 ? O1 GOL A 117 mTHR^A 74 42.48 31.98 -9.91 41.54 31.94 -10.25 42.91 34.34 -10.21 41.69 34.53 -10.13 43.47 32.95 -10.37 43.91 32.75 -11.85 2 0 7.16-999 ?-999 ?-999 ? O1 GOL A 117 mGLY^A 75 43.81 35.31 -10.19 44.76 34.99 -10.26 44.66 37.49 -9.71 45.79 37.05 -9.94 43.44 36.70 -10.07-999.99-999.99-999.99 1 0 8.22-999 ?-999 ?-999 ? O1 GOL A 117 mLYS^A 76 44.43 38.66 -9.16 43.46 38.91 -9.06 45.26 40.08 -7.38 44.12 40.24 -6.95 45.51 39.50 -8.75 45.79 40.59 -9.78 2 0 9.65-999 ?-999 ?-999 ? O1 GOL A 117 mSER^A 77 46.37 40.38 -6.71 47.22 40.20 -7.20 47.01 42.29 -5.43 48.16 42.40 -5.85 46.34 40.93 -5.39 47.07 39.99 -4.43 2 0 8.85-999 ?-999 ?-999 ? O3 GOL A 117 mILE^A 78 46.28 43.31 -5.01 45.37 43.05 -4.69 47.31 44.92 -3.61 46.59 44.76 -2.63 46.76 44.69 -5.01 45.59 45.65 -5.36 3 0 9.36-999 ?-999 ?-999 ? O2 GOL B 116 mGLY^A 79 48.59 45.22 -3.48 49.09 45.30 -4.35 50.70 45.51 -2.15 51.35 45.08 -3.11 49.19 45.41 -2.15-999.99-999.99-999.99 1 0 6.00-999 ?-999 ?-999 ? O2 GOL B 116 mASN^A 80 51.26 46.07 -1.08 50.61 46.37 -0.38 53.26 47.03 -2.14 54.38 46.77 -2.60 52.69 46.24 -0.96 53.36 44.87 -0.83 2 0 -3.53-999 ?-999 ?-999 ? O2 GOL B 116s mGLY^A 81 52.47 48.00 -2.64 51.60 48.11 -2.16 52.92 48.12 -5.11 53.46 48.67 -6.07 52.87 48.83 -3.77-999.99-999.99-999.99 1 0 -4.05-999 ?-999 ?-999 ? O2 GOL B 116s mGLN^A 82 52.37 46.92 -5.20 51.93 46.59 -4.36 51.09 45.46 -6.72 50.26 45.32 -5.81 52.40 46.16 -6.46 53.52 45.13 -6.40 2 0 7.50-999 ?-999 ?-999 ? O2 GOL B 116 mTHR^A 83 50.88 45.05 -7.96 51.57 45.35 -8.62 50.35 42.97 -8.85 51.10 43.01 -9.83 49.73 44.25 -8.32 48.80 44.95 -9.33 2 0 10.51-999 ?-999 ?-999 ? O2 GOL B 116 mILE^A 84 50.05 41.84 -8.20 49.37 41.93 -7.47 49.62 39.51 -8.86 48.70 39.26 -8.09 50.66 40.57 -8.55 51.60 40.09 -7.40 3 0 12.74-999 ?-999 ?-999 ? O2 GOL B 116 mGLU^A 85 49.74 38.90 -10.02 50.48 39.24 -10.60 49.18 36.60 -9.58 50.33 36.35 -9.25 48.85 37.84 -10.40 48.98 37.52 -11.90 2 0 11.10-999 ?-999 ?-999 ? O1 GOL A 117 mPHE^A 86 48.16 35.83 -9.23 47.26 36.15 -9.53 47.65 33.43 -9.10 46.74 33.60 -9.91 48.38 34.60 -8.48 47.94 34.77 -7.01 3 0 8.20-999 ?-999 ?-999 ? O1 GOL A 117 mVAL^A 87 48.08 32.24 -8.72 48.91 32.28 -8.16 47.42 30.17 -7.81 48.47 29.69 -7.37 47.43 31.01 -9.10 48.10 30.26 -10.24 3 0 7.67-999 ?-999 ?-999 ? O1 GOL A 117 mASP^A 88 46.25 30.11 -7.18 45.52 30.61 -7.65 45.33 28.06 -6.20 44.26 28.02 -6.80 46.03 29.39 -5.92 45.16 30.21 -4.96 2 0 -5.15-999 ?-999 ?-999 ? O1 GOL A 117s mTHR^A 89 45.94 26.98 -5.75 46.81 27.19 -5.29 45.01 25.09 -4.52 45.80 25.05 -3.58 45.43 25.63 -5.90 46.49 24.73 -6.55 2 0 -4.64-999 ?-999 ?-999 ? O1 GOL A 116s mMETA 90 43.76 24.65 -4.44 43.26 24.70 -5.31 42.40 22.89 -3.40 42.09 22.49 -4.51 43.16 24.16 -3.21 42.26 25.23 -2.60 2 0 -3.68-999 ?-999 ?-999 ? O2 GOL A 116s mASP^A 91 42.11 22.24 -2.27 42.47 22.67 -1.45 39.93 21.33 -1.87 39.71 22.04 -0.90 41.34 21.02 -2.25 41.90 20.04 -1.21 2 0 5.26-999 ?-999 ?-999 ? C2 GOL A 116 mILE^A 92 38.98 20.75 -2.60 39.33 20.22 -3.37 37.30 19.77 -1.29 37.50 18.57 -1.61 37.57 20.89 -2.28 36.67 20.72 -3.52 3 0 8.95-999 ?-999 ?-999 ? C2 GOL A 116 mLYS^A 93 36.90 20.14 -0.08 36.85 21.13 0.04 35.07 18.90 1.10 34.67 17.83 1.56 36.58 19.17 0.98 37.04 19.71 2.34 2 0 10.33-999 ?-999 ?-999 ? O3 GOL A 116 mARG^A 94 34.26 19.90 0.75 34.75 20.72 0.45 32.20 20.59 -0.35 32.63 21.72 -0.62 32.79 19.79 0.80 32.26 20.37 2.11 2 0 -13.86-999 ?-999 ?-999 ? C2 GOL A 116s mLEU^A 95 31.21 20.02 -1.02 31.01 19.09 -0.73 29.06 20.23 -2.19 28.83 19.11 -2.66 30.49 20.74 -2.08 31.21 20.62 -3.42 3 0 15.94-999 ?-999 ?-999 ? C2 GOL A 116 mTHR^A 96 28.13 21.05 -1.71 28.49 21.90 -1.34 25.97 21.92 -2.36 26.60 22.90 -2.79 26.71 20.74 -1.71 26.19 20.55 -0.26 2 0 -19.00-999 ?-999 ?-999 ? C1 GOL A 117s mALA^A 97 24.64 21.83 -2.41 24.26 20.97 -2.08 24.03 24.22 -2.09 23.90 25.34 -2.58 23.84 22.95 -2.94 22.34 22.56 -3.02 2 0 20.39-999 ?-999 ?-999 ? C1 GOL A 117 mASP^A 98 24.37 24.04 -0.81 24.55 23.09 -0.58 25.86 25.48 0.64 26.04 26.56 1.21 24.47 25.14 0.14 23.66 24.77 1.40 2 0 19.06-999 ?-999 ?-999 ? C1 GOL A 117 mSER^A 99 26.83 24.59 0.48 26.59 23.80 -0.09 29.31 24.40 0.22 29.19 23.50 -0.60 28.14 24.79 1.10 28.19 23.95 2.37 2 0 -15.99-999 ?-999 ?-999 ? C1 GOL A 117s mLEU^A 100 30.42 25.12 0.39 30.31 25.88 1.03 32.74 25.07 0.76 32.83 26.18 1.32 31.67 24.83 -0.28 31.88 25.73 -1.51 3 0 12.71-999 ?-999 ?-999 ? C1 GOL A 117 mVAL^A 101 33.53 24.03 1.05 33.29 23.20 0.55 35.92 23.79 1.25 36.01 22.77 0.54 34.63 24.12 2.01 34.42 23.23 3.24 3 0 11.40-999 ?-999 ?-999 ? O2 GOL A 117 mLEU^A 102 36.90 24.68 1.40 36.67 25.42 2.02 39.35 24.52 1.70 39.27 25.11 2.77 38.19 24.57 0.71 38.38 25.78 -0.21 3 0 8.31-999 ?-999 ?-999 ? O2 GOL A 116 mASP^A 103 40.39 23.76 1.35 40.24 23.24 0.51 42.69 24.30 1.21 43.06 23.73 0.16 41.62 23.69 2.11 42.01 22.26 2.45 2 0 -5.24-999 ?-999 ?-999 ? O3 GOL A 116s mASN^A 104 43.16 25.47 1.62 42.76 25.80 2.47 45.45 26.12 1.67 45.68 26.91 2.58 44.19 26.19 0.87 43.77 27.65 0.67 2 0 -3.93-999 ?-999 ?-999 ? O2 GOL A 116s mGLN^A 105 46.26 25.11 1.38 45.91 24.51 0.67 47.40 24.89 3.57 48.22 25.45 4.27 47.53 24.92 2.06 48.52 25.99 1.61 2 0 -3.21-999 ?-999 ?-999 ? O3 GOL A 116s mGLY^A 106 46.35 24.25 4.07 45.73 23.86 3.39 45.21 25.18 6.13 44.87 25.07 7.30 46.16 24.15 5.52-999.99-999.99-999.99 1 0 -4.67-999 ?-999 ?-999 ? O3 GOL A 116s mMETA 107 44.82 26.19 5.36 45.23 26.21 4.45 42.53 26.79 5.23 42.38 26.71 4.01 43.86 27.18 5.83 44.25 28.59 5.37 2 0 7.34-999 ?-999 ?-999 ? O2 GOL A 117 mGLU^A 108 41.54 26.54 6.08 41.78 26.65 7.05 39.39 27.37 5.40 39.39 28.30 6.21 40.24 26.14 5.63 39.57 25.22 6.64 2 0 8.23-999 ?-999 ?-999 ? O2 GOL A 117 mILE^A 109 38.68 27.36 4.29 38.81 26.53 3.75 36.40 27.79 3.81 36.19 26.80 3.11 37.80 28.42 3.87 38.23 28.92 2.46 3 0 -7.01-999 ?-999 ?-999 ? O2 GOL A 117s mARG^A 110 35.45 28.33 4.56 35.77 29.11 5.10 33.09 28.86 3.93 32.90 29.95 4.45 34.07 27.84 4.57 33.72 27.55 6.02 2 0 10.47-999 ?-999 ?-999 ? O2 GOL A 117 mTYR^A 111 32.51 28.50 2.80 32.78 27.59 2.49 30.14 28.80 2.10 29.95 27.58 2.15 31.56 29.35 2.09 31.97 29.52 0.63 3 0 11.60-999 ?-999 ?-999 ? O2 GOL A 117 mALA^A 112 29.16 29.70 2.09 29.48 30.65 2.19 27.33 29.92 0.58 27.83 30.94 0.10 27.76 29.38 1.95 26.91 30.01 3.06 2 0 15.19-999 ?-999 ?-999 ? C1 GOL A 117 mLYS^A 113 26.40 29.22 -0.06 26.11 28.40 0.43 25.02 30.87 -1.15 24.14 30.86 -0.30 25.87 29.63 -1.33 24.99 28.52 -1.87 2 0 16.52-999 ?-999 ?-999 ? C1 GOL A 117 mGLN^A 114 25.27 31.91 -1.94 26.02 31.76 -2.58 23.30 32.86 -2.71 23.40 32.62 -3.92 24.52 33.15 -1.86 25.36 34.32 -2.39 2 0 17.79-999 ?-999 ?-999 ? C1 GOL A 117 mLYS^A 115 22.16 32.81 -2.04 22.26 33.06 -1.07 20.34 33.50 -3.59 19.42 33.20 -4.35 20.89 32.44 -2.63 19.87 32.16 -1.52 2 0 21.39-999 ?-999 ?-999 ? C1 GOL A 117 mGLY^B 0 36.00 28.18 12.78 35.02 27.98 12.73 37.80 29.58 13.83 36.92 30.35 14.26 37.47 28.47 12.85-999.99-999.99-999.99 1 0 13.99-999 ?-999 ?-999 ? O2 GOL A 117 mALA^B 23 39.08 29.65 14.21 39.67 28.95 13.81 39.48 32.06 14.43 39.77 32.19 13.26 39.56 30.69 15.12 40.98 30.39 15.56 2 0 15.14-999 ?-999 ?-999 ? O2 GOL A 117 mSER^B 24 39.08 33.07 15.19 38.85 32.81 16.12 40.31 35.18 14.85 41.04 35.00 15.82 38.99 34.44 14.67 37.86 35.21 15.38 2 0 14.99-999 ?-999 ?-999 ? O2 GOL A 117 mILE^B 25 40.60 36.06 13.91 39.95 36.10 13.15 41.58 38.03 14.99 42.54 38.66 15.35 41.77 36.88 13.99 42.16 37.42 12.61 3 0 13.74-999 ?-999 ?-999 ? C3 GOL B 21 mVAL^B 26 40.35 38.29 15.44 39.63 37.70 15.08 40.80 39.08 17.71 40.59 38.02 18.27 40.11 39.38 16.38 38.60 39.59 16.60 3 0 15.38-999 ?-999 ?-999 ? C3 GOL B 21 mGLY^B 27 41.67 39.98 18.17 41.77 40.77 17.58 43.74 40.49 19.37 44.06 41.15 18.37 42.38 39.82 19.43-999.99-999.99-999.99 1 0 14.98-999 ?-999 ?-999 ? C3 GOL B 21 mSER^B 28 44.54 40.31 20.42 44.16 39.75 21.15 46.93 39.86 20.16 46.99 38.81 20.74 45.87 40.90 20.48 46.12 41.53 21.85 2 0 12.92-999 ?-999 ?-999 ? O1 SO4 D 4 mTRP^B 29 47.80 40.20 19.23 47.69 41.13 18.89 50.17 39.86 19.08 50.50 40.96 18.63 48.82 39.28 18.75 48.66 39.13 17.25 3 0 9.98-999 ?-999 ?-999 ? O3 GOL B 21 mVAL^B 30 50.96 39.12 19.87 50.61 38.20 20.06 53.40 38.71 20.19 53.26 37.54 19.82 52.21 39.63 20.39 52.07 40.00 21.91 3 0 7.76-999 ?-999 ?-999 ? O1 SO4 D 4 mGLU^B 31 54.58 39.29 20.44 54.48 40.26 20.66 56.72 39.32 21.53 56.36 40.40 22.02 55.87 38.64 20.42 56.53 38.86 19.06 2 0 5.86-999 ?-999 ?-999 ? O1 SO4 D 4 mPRO^B 32 57.83 38.71 21.95 58.02 37.80 21.56 59.29 40.69 22.41 59.49 40.87 21.21 58.67 39.39 22.92 59.80 38.37 23.18 3 0 4.66-999 ?-999 ?-999 ? O1 SO4 D 4 mVAL^B 33 59.51 41.63 23.32 59.14 41.43 24.22 61.71 42.40 23.03 62.17 41.87 24.06 60.25 42.85 22.98 60.02 43.99 23.96 3 0 8.02-999 ?-999 ?-999 ? O1 SO4 D 4 mPRO^B 34 62.44 42.58 21.93 61.97 43.02 21.17 64.69 42.66 23.03 64.66 43.86 23.34 63.84 42.13 21.89 64.34 42.69 20.57 3 0 9.30-999 ?-999 ?-999 ? O2 GOL C 119 mGLY^B 35 65.40 41.75 23.69 65.25 40.82 23.36 65.69 42.28 26.16 66.42 42.31 27.14 66.31 42.10 24.77-999.99-999.99-999.99 1 0 9.75-999 ?-999 ?-999 ? O3 GOL E 117 mLEU^B 36 64.36 42.38 26.24 63.88 42.31 25.37 63.22 41.28 28.17 62.96 40.31 27.48 63.70 42.60 27.52 62.55 43.61 27.37 3 0 8.31-999 ?-999 ?-999 ? O3 GOL E 117 mGLU^B 37 63.14 41.28 29.50 63.31 42.18 29.90 61.39 39.65 30.30 61.14 38.46 30.25 62.84 40.10 30.31 63.28 40.31 31.78 2 0 7.87-999 ?-999 ?-999 ? O2 SO4 D 4 mGLY^B 38 60.45 40.58 30.38 60.78 41.52 30.40 58.10 40.85 29.43 57.01 40.35 29.19 59.03 40.20 30.42-999.99-999.99-999.99 1 0 6.64-999 ?-999 ?-999 ? O1 SO4 D 4 mGLN^B 39 58.55 41.90 28.77 59.53 42.08 28.88 57.32 42.09 26.61 58.09 41.36 26.02 57.68 42.71 27.96 58.31 44.10 27.75 2 0 6.98-999 ?-999 ?-999 ? O1 SO4 D 4 mVAL^B 40 56.14 42.43 26.11 55.61 43.02 26.72 55.27 43.17 23.92 54.91 44.23 24.44 55.69 41.98 24.79 54.54 40.99 24.91 3 0 5.95-999 ?-999 ?-999 ? O1 SO4 D 4 mGLN^B 41 55.32 42.97 22.61 55.66 42.06 22.36 54.07 43.30 20.56 54.17 42.08 20.36 54.91 43.97 21.63 56.14 44.63 21.00 2 0 8.77-999 ?-999 ?-999 ? O1 SO4 C 11 mGLY^B 42 53.21 44.07 19.89 53.18 45.03 20.17 51.27 44.40 18.34 51.37 45.64 18.40 52.39 43.51 18.84-999.99-999.99-999.99 1 0 8.34-999 ?-999 ?-999 ? O3 GOL B 21 mILE^B 43 50.19 43.74 17.90 50.22 42.75 18.05 47.76 43.89 17.76 47.51 42.69 17.76 49.08 44.40 17.24 49.12 44.13 15.71 3 0 8.58-999 ?-999 ?-999 ? C2 GOL B 21 mLYS^B 44 46.91 44.81 18.21 47.28 45.74 18.20 44.61 44.76 17.54 44.55 45.89 17.02 45.57 44.49 18.68 45.22 45.36 19.88 2 0 11.92-999 ?-999 ?-999 ? C2 GOL B 21 mMETB 45 43.84 43.75 17.16 43.99 42.91 17.68 41.50 43.71 16.64 41.16 42.63 17.13 42.88 43.88 16.06 43.18 42.84 14.99 2 0 12.20-999 ?-999 ?-999 ? O1 GOL B 21 mGLU^B 46 40.70 44.78 16.57 41.11 45.55 16.08 38.25 44.64 16.16 38.40 44.94 14.97 39.37 44.81 17.16 39.16 46.17 17.84 2 0 15.67-999 ?-999 ?-999 ? O1 GOL B 21 mGLU^B 47 37.11 44.19 16.65 37.15 43.89 17.60 35.71 45.53 15.30 35.93 46.49 16.03 35.91 44.13 15.81 34.66 43.77 16.62 2 0 18.21-999 ?-999 ?-999 ? O1 GOL B 21 mGLY^B 48 35.30 45.66 14.04 35.17 44.80 13.56 36.25 47.45 12.61 36.11 48.43 11.90 35.08 46.97 13.45-999.99-999.99-999.99 1 0 18.30-999 ?-999 ?-999 ? O1 GOL B 21 mGLY^B 49 37.39 46.78 12.69 37.39 46.05 13.37 39.63 48.01 12.42 40.66 48.24 11.77 38.54 47.12 11.82-999.99-999.99-999.99 1 0 14.61-999 ?-999 ?-999 ? O1 GOL B 21 mVAL^B 50 39.42 48.52 13.63 38.53 48.32 14.05 41.58 48.38 14.66 41.30 47.27 15.15 40.46 49.33 14.24 39.95 50.15 15.46 3 0 13.93-999 ?-999 ?-999 ? O1 GOL B 21 mALA^B 51 42.81 48.79 14.40 42.83 49.64 13.87 44.87 49.10 15.56 44.86 50.30 15.22 44.02 48.08 14.83 44.81 47.44 13.66 2 0 10.82-999 ?-999 ?-999 ? O1 GOL B 21 mSER^B 52 45.59 48.65 16.58 45.49 47.67 16.75 47.73 48.80 17.77 47.74 47.60 17.95 46.46 49.52 17.35 45.70 50.03 18.59 2 0 11.21-999 ?-999 ?-999 ? O1 GOL B 21 mSER^B 53 48.80 49.56 17.92 48.66 50.53 17.71 50.00 48.63 19.85 49.26 49.24 20.61 50.07 48.99 18.38 51.19 49.98 18.14 2 0 8.96-999 ?-999 ?-999 ? O1 SO4 C 11 mVAL^B 54 50.73 47.59 20.22 51.19 47.13 19.46 52.32 47.38 21.98 53.20 46.62 21.54 50.85 47.17 21.61 50.43 45.69 21.80 3 0 9.32-999 ?-999 ?-999 ? O1 SO4 C 11 mASN^B 55 52.58 48.40 22.79 51.76 48.95 22.99 54.99 49.06 22.30 56.19 48.77 22.49 53.93 48.70 23.33 54.42 47.56 24.25 2 0 6.44-999 ?-999 ?-999 ? O3 SO4 C 11 mMETB 56 54.55 49.72 21.23 53.56 49.86 21.20 55.08 51.65 19.87 53.92 52.01 19.74 55.42 50.19 20.18 55.26 49.34 18.91 2 0 3.72-999 ?-999 ?-999 ? O1 SO4 C 11 mALA^B 57 56.12 52.47 19.79 57.00 52.01 19.93 56.31 54.26 18.07 55.63 55.06 17.45 55.99 53.92 19.53 56.91 54.70 20.48 2 0 -3.76-999 ?-999 ?-999 ? O1 SO4 C 11s mTHR^B 58 57.35 53.63 17.53 57.77 52.95 18.13 56.82 53.46 15.10 56.68 54.11 14.06 57.80 53.94 16.18 59.23 53.41 15.95 2 0 -3.81-999 ?-999 ?-999 ? O1 SO4 C 11s mLEU^B 59 56.18 52.33 15.36 56.46 51.89 16.22 53.80 51.99 15.11 53.56 51.56 16.24 55.17 51.78 14.48 55.41 50.29 14.23 3 0 5.64-999 ?-999 ?-999 ? O1 SO4 C 11 mVAL^B 60 52.92 52.68 14.38 53.26 52.96 13.48 50.54 52.36 13.93 50.23 52.87 12.85 51.58 52.99 14.84 51.37 54.50 14.86 3 0 8.33-999 ?-999 ?-999 ? O1 SO4 C 11 mTYR^B 61 50.01 51.22 14.35 50.35 50.87 15.22 47.67 51.31 13.66 47.41 51.90 14.70 48.99 50.56 13.53 48.90 49.05 13.89 3 0 -7.82-999 ?-999 ?-999 ? O1 GOL B 21s mGLU^B 62 46.88 51.31 12.60 47.24 50.78 11.84 44.37 51.16 12.22 43.29 51.32 12.81 45.59 52.03 12.57 45.69 53.19 11.56 2 0 10.41-999 ?-999 ?-999 ? O1 GOL B 21 mSER^B 63 44.51 50.24 11.27 45.42 50.17 10.86 43.79 48.12 10.27 44.95 47.93 9.89 43.38 49.42 10.91 42.44 50.20 10.00 2 0 10.40-999 ?-999 ?-999 ? O1 GOL B 21 mTRP^B 64 42.85 47.18 10.25 41.98 47.44 10.65 41.87 45.45 8.90 40.76 45.92 9.17 43.11 45.88 9.67 43.43 44.84 10.75 3 0 9.71-999 ?-999 ?-999 ? O1 GOL B 21 mLYS^B 65 42.08 44.57 7.94 43.04 44.37 7.77 41.48 42.61 6.70 42.69 42.42 6.50 40.97 43.97 7.20 40.41 44.88 6.10 2 0 11.82-999 ?-999 ?-999 ? O3 GOL A 117 mGLN^B 66 40.57 41.65 6.60 39.66 41.93 6.90 39.97 40.02 4.92 38.75 40.08 5.03 40.87 40.33 6.10 40.66 39.28 7.19 2 0 8.50-999 ?-999 ?-999 ? O3 GOL A 117 mGLU^B 67 40.59 39.74 3.77 41.58 39.84 3.81 40.36 37.94 2.22 41.53 37.76 1.85 39.87 39.33 2.57 40.08 40.32 1.42 2 0 6.10-999 ?-999 ?-999 ? O3 GOL A 117 mGLY^B 68 39.48 36.94 2.35 38.56 37.22 2.61 40.89 35.26 3.21 40.58 35.44 4.37 39.89 35.57 2.11-999.99-999.99-999.99 1 0 3.85-999 ?-999 ?-999 ? O3 GOL A 117 mTHR^B 69 42.09 34.82 2.83 42.19 34.69 1.85 44.29 35.60 3.69 45.41 35.33 4.06 43.16 34.56 3.79 43.74 33.13 3.71 2 0 -3.75-999 ?-999 ?-999 ? O3 GOL A 117s mLYS^B 70 43.97 36.78 3.16 43.04 36.82 2.80 44.54 38.79 4.29 43.36 39.06 4.53 44.89 37.90 3.11 44.68 38.78 1.88 2 0 4.75-999 ?-999 ?-999 ? O3 GOL A 117 mLEU^B 71 45.57 39.29 4.96 46.46 38.93 4.67 46.03 41.56 5.50 47.16 41.54 4.99 45.42 40.28 6.02 46.17 39.82 7.27 3 0 8.46-999 ?-999 ?-999 ? O3 GOL A 117 mILE^B 72 45.28 42.65 5.57 44.37 42.50 5.96 45.84 44.83 6.35 44.83 45.06 7.01 45.75 43.95 5.12 44.80 44.59 4.05 3 0 8.20-999 ?-999 ?-999 ? O1 GOL B 21 mLEU^B 73 47.06 45.28 6.66 47.77 45.00 6.02 47.72 47.53 7.43 48.68 47.71 6.68 47.32 46.11 7.83 48.45 45.50 8.67 3 0 5.65-999 ?-999 ?-999 ? O1 GOL B 21 mTHR^B 74 46.99 48.51 7.93 46.24 48.20 8.52 47.86 50.57 8.88 47.38 50.37 10.01 47.26 49.90 7.65 45.96 50.60 7.25 2 0 7.28-999 ?-999 ?-999 ? O1 GOL B 21 mGLY^B 75 48.90 51.36 8.67 49.22 51.41 7.72 50.46 53.11 9.29 50.46 53.46 8.11 49.48 52.08 9.79-999.99-999.99-999.99 1 0 7.52-999 ?-999 ?-999 ? O1 GOL B 21 mLYS^B 76 51.26 53.62 10.21 51.11 53.26 11.13 53.51 54.44 10.79 53.43 53.85 11.88 52.28 54.61 9.89 51.68 56.02 9.99 2 0 5.12-999 ?-999 ?-999 ? O3 BGOL C 116 mSER^B 77 54.66 54.88 10.29 54.59 55.22 9.35 56.24 56.32 11.33 55.94 57.22 10.52 55.90 54.88 11.05 57.03 54.17 10.33 2 0 -4.27-999 ?-999 ?-999 ? O3 BGOL C 116s mILE^B 78 56.86 56.54 12.48 57.03 55.71 13.01 58.74 57.99 13.06 59.41 57.07 13.54 57.23 57.86 12.93 56.63 58.21 14.33 3 0 7.41-999 ?-999 ?-999 ? O3 BGOL C 116 mGLY^B 79 59.26 59.14 12.65 58.62 59.77 12.21 61.10 60.60 12.02 60.48 60.92 11.02 60.66 59.43 12.83-999.99-999.99-999.99 1 0 7.20-999 ?-999 ?-999 ? O2 GOL F 20 mASN^B 80 62.18 61.26 12.45 62.53 60.93 13.33 61.85 63.55 11.64 61.91 64.32 10.68 62.77 62.35 11.71 63.14 61.85 10.29 2 0 9.05-999 ?-999 ?-999 ? O2 GOL F 20 mGLY^B 81 60.99 63.69 12.65 61.08 63.00 13.37 58.95 64.62 11.63 58.29 65.59 11.27 60.02 64.77 12.69-999.99-999.99-999.99 1 0 9.96-999 ?-999 ?-999 ? O2 GOL F 20 mGLN^B 82 58.74 63.38 11.20 59.26 62.69 11.69 57.07 61.75 10.37 57.36 61.00 11.30 57.84 63.04 10.11 58.66 62.87 8.83 2 0 10.21-999 ?-999 ?-999 ? O3 BGOL C 116 mTHR^B 83 56.11 61.51 9.48 56.04 62.22 8.78 55.15 59.74 8.13 54.97 60.49 7.19 55.25 60.34 9.53 53.83 60.78 10.00 2 0 7.45-999 ?-999 ?-999 ? O3 BGOL C 116 mILE^B 84 55.26 58.42 8.01 55.42 57.94 8.87 54.05 56.72 6.80 54.13 55.79 7.59 55.15 57.74 6.72 56.45 57.03 6.31 3 0 -4.53-999 ?-999 ?-999 ? O3 BGOL C 116s mGLU^B 85 52.99 56.91 6.02 53.04 57.73 5.45 52.27 54.69 5.30 53.11 54.74 4.40 51.87 55.97 6.02 50.64 56.56 5.31 2 0 5.31-999 ?-999 ?-999 ? O3 BGOL C 116 mPHE^B 86 51.69 53.56 5.70 51.10 53.65 6.50 50.73 51.38 5.04 49.87 51.50 5.93 51.94 52.31 4.99 53.18 51.57 5.53 3 0 3.45-999 ?-999 ?-999 ? C3 GOL B 116s mVAL^B 87 50.65 50.50 4.05 51.36 50.65 3.36 50.44 48.14 3.57 51.05 48.06 2.50 49.67 49.43 3.96 48.56 49.72 2.94 3 0 -4.18-999 ?-999 ?-999 ? C2 GOL B 116s mASP^B 88 50.41 47.16 4.46 49.90 47.40 5.29 50.04 44.77 4.03 49.08 44.63 4.78 51.07 45.87 4.26 51.92 45.49 5.47 2 0 -5.14-999 ?-999 ?-999 ? O1 GOL B 21s mTHR^B 89 50.25 43.99 2.98 51.04 44.24 2.42 50.18 41.59 2.87 51.23 41.44 2.29 49.38 42.88 2.69 48.83 43.02 1.30 2 0 7.04-999 ?-999 ?-999 ? C2 GOL C 118 mMETB 90 49.69 40.68 3.70 48.84 40.95 4.16 49.35 38.26 3.91 48.18 38.46 4.21 50.34 39.42 3.91 51.09 39.47 5.24 2 0 7.05-999 ?-999 ?-999 ? C2 GOL C 118 mASP^B 91 49.83 37.06 3.58 50.79 37.06 3.32 48.94 35.26 5.01 49.97 35.20 5.67 48.98 35.86 3.59 49.54 34.81 2.65 2 0 7.00-999 ?-999 ?-999 ? O3 GOL A 117 mILE^B 92 47.76 34.83 5.45 46.99 34.98 4.83 47.91 32.72 6.50 47.17 32.07 5.76 47.63 34.20 6.75 46.23 34.39 7.34 3 0 8.14-999 ?-999 ?-999 ? O3 GOL A 117 mLYS^B 93 48.97 32.19 7.09 49.49 32.82 7.67 48.78 29.86 7.96 48.59 28.67 7.72 49.31 30.78 6.88 50.82 30.61 6.82 2 0 9.33-999 ?-999 ?-999 ? O2 GOL A 117 mARG^B 94 48.62 30.39 9.17 48.86 31.36 9.23 47.37 30.56 11.19 47.78 31.70 11.38 48.14 29.61 10.30 49.30 28.96 11.07 2 0 11.54-999 ?-999 ?-999 ? O2 GOL A 117 mLEU^B 95 46.21 30.11 11.65 45.97 29.18 11.35 44.62 29.97 13.45 43.81 29.16 13.01 45.36 30.91 12.52 44.37 31.78 11.74 3 0 12.48-999 ?-999 ?-999 ? O2 GOL A 117 mTHR^B 96 44.93 30.06 14.74 45.62 30.76 14.95 43.99 30.11 16.96 44.21 31.32 16.95 44.32 29.24 15.75 45.28 28.10 16.20 2 0 15.70-999 ?-999 ?-999 ? O2 GOL A 117 mALA^B 97 43.48 29.49 18.00 43.30 28.51 17.85 44.43 30.86 19.82 44.35 31.96 20.37 43.19 30.17 19.26 42.65 29.13 20.30 2 0 15.42-999 ?-999 ?-999 ? O3 SO4 D 4 mASP^B 98 45.59 30.23 19.65 45.52 29.40 19.10 47.88 31.30 19.31 48.85 31.86 19.80 46.83 30.76 20.23 47.51 29.61 20.95 2 0 11.66-999 ?-999 ?-999 ? O3 SO4 D 4 mSER^B 99 47.75 31.08 18.00 46.90 30.61 17.73 48.26 32.11 15.78 47.19 31.75 15.28 48.77 31.50 17.05 49.60 30.29 16.59 2 0 11.52-999 ?-999 ?-999 ? O3 SO4 D 4 mLEU^B 100 49.11 32.98 15.24 49.91 33.14 15.81 50.25 33.66 13.26 51.22 34.20 13.79 48.91 33.65 13.97 48.44 35.09 14.17 3 0 10.28-999 ?-999 ?-999 ? O3 GOL B 21 mVAL^B 101 50.30 33.06 12.08 49.45 32.62 11.82 51.16 33.72 9.93 50.20 33.34 9.26 51.50 33.05 11.26 52.05 31.63 11.03 3 0 9.13-999 ?-999 ?-999 ? O3 GOL B 21 mLEU^B 102 51.94 34.75 9.62 52.64 34.93 10.31 53.03 35.36 7.53 54.15 35.16 8.02 51.81 35.55 8.41 51.71 37.03 8.77 3 0 7.02-999 ?-999 ?-999 ? C3 GOL B 21 mASP^B 103 52.82 35.44 6.22 51.86 35.60 5.98 53.67 36.23 4.05 52.53 36.45 3.59 53.88 35.29 5.22 53.91 33.86 4.69 2 0 7.07-999 ?-999 ?-999 ? O1 GOL B 117 mASN^B 104 54.78 36.82 3.59 55.59 36.68 4.16 56.02 37.18 1.58 57.15 37.46 1.98 54.79 37.59 2.36 54.78 39.10 2.58 2 0 -4.73-999 ?-999 ?-999 ? O3 GOL C 118s mGLN^B 105 55.80 36.49 0.47 54.83 36.31 0.30 57.99 35.33 0.36 59.16 35.61 0.15 56.85 36.03 -0.40 57.37 37.19 -1.25 2 0 6.43-999 ?-999 ?-999 ? O3 GOL C 118 mGLY^B 106 57.62 34.43 1.26 56.63 34.32 1.36 59.05 34.29 3.35 59.59 33.57 4.18 58.60 33.68 2.04-999.99-999.99-999.99 1 0 -5.47-999 ?-999 ?-999 ? O1 GOL B 117s mMETB 107 58.90 35.60 3.53 58.57 36.10 2.73 58.04 35.94 5.78 56.92 36.40 5.55 59.21 36.22 4.84 59.40 37.73 4.71 2 0 -3.59-999 ?-999 ?-999 ? O1 GOL B 117s mGLU^B 108 58.31 35.25 6.88 59.29 35.07 7.02 57.44 35.40 9.18 58.53 35.65 9.61 57.29 34.80 7.80 57.41 33.30 7.88 2 0 -3.44-999 ?-999 ?-999 ? O1 GOL B 117s mILE^B 109 56.32 35.62 9.85 55.48 35.42 9.34 55.24 35.33 12.00 54.13 35.11 11.49 56.31 36.11 11.23 56.04 37.65 11.28 3 0 -5.30-999 ?-999 ?-999 ? O2 GOL B 117s mARG^B 110 55.58 34.90 13.22 56.53 35.09 13.46 54.30 35.06 15.36 55.21 35.56 16.04 54.65 34.22 14.11 55.23 32.87 14.55 2 0 7.92-999 ?-999 ?-999 ? O3 GOL B 21 mTYR^B 111 53.02 35.25 15.64 52.39 34.89 14.96 51.84 34.94 17.78 51.28 33.95 17.30 52.60 35.92 16.87 51.66 37.06 16.60 3 0 -8.35-999 ?-999 ?-999 ? O3 GOL B 21s mALA^B 112 51.83 35.25 19.08 52.38 36.05 19.32 49.88 35.33 20.50 49.95 36.55 20.56 51.07 34.49 20.07 51.94 34.11 21.30 2 0 7.52-999 ?-999 ?-999 ? O3 SO4 D 4 mLYS^B 113 48.76 34.68 20.81 48.82 33.69 20.68 47.85 35.94 22.69 48.21 35.17 23.58 47.58 35.39 21.29 46.39 34.43 21.33 2 0 10.16-999 ?-999 ?-999 ? O3 SO4 D 4 mGLN^B 114 47.69 37.25 22.89 47.36 37.75 22.10 46.96 37.35 25.21 45.75 37.45 25.00 47.97 37.85 24.20 47.98 39.37 24.16 2 0 9.02-999 ?-999 ?-999 ? O1 SO4 D 4 mLYS^B 115 47.50 36.80 26.29 48.50 36.84 26.30 46.37 37.29 28.39 45.37 37.15 29.11 46.72 36.22 27.36 47.52 35.08 28.02 2 0 10.10-999 ?-999 ?-999 ? O4 SO4 D 4 mGLY^C 0 63.86 29.94 13.27 63.78 29.26 13.99 65.33 31.65 12.28 65.94 31.71 13.35 63.99 30.96 12.19-999.99-999.99-999.99 1 0 -3.74-999 ?-999 ?-999 ? O3 GOL B 117s mALA^C 23 65.81 32.16 11.15 65.21 32.02 10.35 67.06 34.14 11.89 66.07 34.87 11.87 67.09 32.84 11.09 67.46 33.13 9.65 2 0 -3.83-999 ?-999 ?-999 ? O3 GOL B 117s mSER^C 24 68.15 34.43 12.60 68.86 33.73 12.56 68.89 36.77 12.53 69.73 36.49 11.65 68.25 35.67 13.37 69.10 35.45 14.62 2 0 5.49-999 ?-999 ?-999 ? O3 GOL B 117 mILE^C 25 68.51 38.01 12.80 67.82 38.07 13.52 70.36 39.67 12.76 71.01 40.62 12.29 69.06 39.17 12.09 68.00 40.30 11.99 3 0 7.38-999 ?-999 ?-999 ? O3 GOL B 117 mVAL^C 26 70.74 39.06 13.87 70.11 38.35 14.19 73.18 38.93 13.71 73.28 37.77 13.35 71.98 39.41 14.54 72.02 38.77 15.95 3 0 10.48-999 ?-999 ?-999 ? O3 GOL B 117 mGLY^C 27 74.11 39.83 13.41 73.90 40.76 13.75 75.74 40.70 11.89 75.19 41.77 12.08 75.30 39.50 12.67-999.99-999.99-999.99 1 0 12.91-999 ?-999 ?-999 ? O3 GOL B 117 mSER^C 28 76.71 40.49 11.00 77.06 39.55 11.01 76.68 41.23 8.70 76.76 40.12 8.22 77.22 41.52 10.10 78.74 41.51 10.08 2 0 15.39-999 ?-999 ?-999 ? O3 GOL B 117 mTRP^C 29 76.13 42.26 8.09 76.21 43.11 8.60 76.13 43.15 5.85 76.16 44.36 6.12 75.48 42.18 6.79 74.03 42.54 6.98 3 0 14.57-999 ?-999 ?-999 ? C3 GOL B 117 mVAL^C 30 76.65 42.64 4.74 76.48 41.66 4.61 77.00 43.27 2.35 76.44 42.23 1.93 77.41 43.45 3.81 78.94 43.15 3.97 3 0 13.85-999 ?-999 ?-999 ? O2 GOL C 117 mGLU^C 31 77.29 44.31 1.58 77.71 45.08 2.07 78.29 44.88 -0.51 79.09 45.58 0.12 77.05 44.33 0.16 75.87 45.27 -0.15 2 0 11.13-999 ?-999 ?-999 ? O1 GOL C 117 mPRO^C 32 78.46 44.60 -1.80 77.77 44.00 -2.21 79.44 46.71 -2.55 78.32 47.19 -2.63 79.60 45.18 -2.51 79.49 44.60 -3.90 3 0 11.34-999 ?-999 ?-999 ? O1 GOL C 117 mVAL^C 33 80.54 47.44 -2.43 81.39 46.91 -2.36 80.27 49.34 -3.87 81.08 49.00 -4.71 80.49 48.90 -2.43 81.82 49.54 -1.94 3 0 11.37-999 ?-999 ?-999 ? O1 GOL C 117 mPRO^C 34 79.16 50.06 -4.16 78.54 50.24 -3.39 80.15 51.30 -6.08 80.71 52.14 -5.38 78.95 50.54 -5.54 77.73 51.47 -5.41 3 0 9.10-999 ?-999 ?-999 ? O1 GOL C 117 mGLY^C 35 80.59 50.95 -7.28 80.07 50.21 -7.70 83.11 51.19 -7.43 84.10 51.55 -8.06 81.73 51.61 -7.91-999.99-999.99-999.99 1 0 12.00-999 ?-999 ?-999 ? O1 GOL C 117 mLEU^C 36 83.21 50.44 -6.33 82.34 50.20 -5.90 84.60 48.51 -5.74 84.26 47.92 -4.73 84.53 50.03 -5.83 84.84 50.69 -4.48 3 0 14.58-999 ?-999 ?-999 ? O1 GOL C 117 mGLU^C 37 85.04 47.89 -6.83 85.26 48.51 -7.58 86.04 45.85 -5.79 87.08 46.42 -5.44 85.17 46.43 -6.92 85.78 46.06 -8.27 2 0 15.48-999 ?-999 ?-999 ? O1 GOL C 117 mGLY^C 38 85.58 44.75 -5.19 84.70 44.43 -5.54 86.06 44.58 -2.71 86.42 43.90 -1.74 86.32 44.08 -4.12-999.99-999.99-999.99 1 0 17.40-999 ?-999 ?-999 ? O1 GOL C 117 mGLN^C 39 85.42 45.75 -2.57 85.16 46.19 -3.43 83.72 46.04 -0.85 82.86 45.87 -1.72 85.15 46.31 -1.25 85.41 47.81 -1.24 2 0 16.43-999 ?-999 ?-999 ? O1 GOL C 117 mVAL^C 40 83.47 45.97 0.46 84.28 46.06 1.04 81.83 46.83 2.03 82.72 47.47 2.57 82.13 45.77 0.97 81.87 44.33 1.55 3 0 14.85-999 ?-999 ?-999 ? O1 GOL C 117 mGLN^C 41 80.55 47.01 2.28 79.94 46.44 1.72 78.79 47.39 3.85 78.15 46.56 3.22 80.08 47.95 3.29 79.83 49.32 2.65 2 0 14.24-999 ?-999 ?-999 ? O2 GOL C 117 mGLY^C 42 78.36 47.86 5.00 78.91 48.59 5.42 76.88 47.71 7.01 77.28 48.78 7.46 77.15 47.32 5.57-999.99-999.99-999.99 1 0 13.69-999 ?-999 ?-999 ? O2 GOL C 117 mILE^C 43 76.20 46.82 7.72 76.01 45.97 7.23 75.95 45.81 9.93 75.65 44.71 9.48 75.77 47.07 9.08 74.29 47.44 9.09 3 0 13.26-999 ?-999 ?-999 ? O3 GOL C 119 mLYS^C 44 76.44 45.99 11.16 76.67 46.95 11.35 75.57 45.18 13.19 75.49 46.28 13.72 76.64 44.93 12.13 78.01 45.03 12.77 2 0 13.12-999 ?-999 ?-999 ? O3 GOL C 119 mMETC 45 74.73 44.18 13.43 74.87 43.37 12.86 74.05 43.27 15.53 74.28 42.07 15.26 73.69 44.26 14.44 72.33 44.01 13.81 2 0 10.45-999 ?-999 ?-999 ? O3 GOL C 119 mGLU^C 46 74.17 43.78 16.77 73.97 44.75 16.82 73.46 42.77 18.93 72.49 43.53 18.98 74.56 42.97 17.93 75.72 43.65 18.68 2 0 11.51-999 ?-999 ?-999 ? O3 GOL C 119 mGLU^C 47 73.62 41.75 19.76 74.40 41.17 19.54 72.88 42.75 21.75 73.94 43.37 21.77 72.73 41.52 20.89 73.13 40.26 21.68 2 0 11.72-999 ?-999 ?-999 ? O2 GOL C 119 mGLY^C 48 71.80 43.19 22.38 70.98 42.63 22.25 71.35 45.62 22.44 71.22 46.68 23.03 71.86 44.39 23.18-999.99-999.99-999.99 1 0 9.22-999 ?-999 ?-999 ? O2 GOL C 119 mGLY^C 49 71.08 45.47 21.14 71.32 44.58 20.76 71.47 47.45 19.69 71.07 48.34 18.96 70.47 46.55 20.36-999.99-999.99-999.99 1 0 6.41-999 ?-999 ?-999 ? O2 GOL C 119 mVAL^C 50 72.76 47.26 19.93 72.97 46.52 20.57 73.89 47.73 17.80 73.90 46.57 17.46 73.76 48.10 19.30 75.14 47.96 20.01 3 0 8.15-999 ?-999 ?-999 ? O3 GOL C 119 mALA^C 51 73.94 48.74 16.94 73.76 49.62 17.36 75.42 49.44 15.19 75.64 50.49 15.85 74.21 48.57 15.50 73.02 49.01 14.66 2 0 8.47-999 ?-999 ?-999 ? O3 GOL C 119 mSER^C 52 76.22 49.04 14.22 75.98 48.16 13.80 77.59 49.72 12.33 77.25 48.71 11.72 77.36 49.85 13.82 78.63 49.48 14.61 2 0 11.68-999 ?-999 ?-999 ? O3 GOL C 119 mSER^C 53 78.13 50.77 11.73 78.30 51.55 12.34 79.68 49.92 9.99 80.64 49.94 10.75 78.45 50.75 10.29 78.68 52.15 9.78 2 0 14.10-999 ?-999 ?-999 ? O3 GOL C 119 mVAL^C 54 79.63 49.17 8.89 78.73 49.16 8.44 81.27 49.21 7.16 80.57 49.23 6.16 80.79 48.44 8.40 80.44 46.99 7.98 3 0 17.28-999 ?-999 ?-999 ? O3 GOL C 119 mASN^C 55 82.44 49.84 7.25 82.85 49.78 8.15 82.18 51.67 5.49 81.99 51.72 4.27 83.05 50.56 6.11 83.45 49.55 5.03 2 0 18.22-999 ?-999 ?-999 ? O2 GOL C 117 mMETC 56 81.61 52.53 6.33 81.75 52.32 7.30 81.16 54.85 6.74 81.07 54.72 7.96 80.83 53.67 5.85 79.33 53.37 5.86 2 0 16.79-999 ?-999 ?-999 ? O2 GOL C 117 mALA^C 57 81.53 55.98 6.15 81.48 55.94 5.15 80.85 58.22 7.11 80.88 58.95 8.10 81.94 57.17 6.89 83.14 57.80 6.19 2 0 19.34-999 ?-999 ?-999 ? O2 GOL C 117 mTHR^C 58 79.90 58.30 6.18 80.04 57.65 5.44 77.67 58.74 7.15 77.06 59.53 7.83 78.77 59.23 6.24 78.16 59.44 4.82 2 0 17.86-999 ?-999 ?-999 ? O2 GOL C 117 mLEU^C 59 77.39 57.45 7.11 77.96 56.93 6.47 76.97 56.19 9.15 77.81 55.28 9.02 76.36 56.83 7.93 75.62 55.76 7.16 3 0 15.04-999 ?-999 ?-999 ? O3 GOL C 119 mVAL^C 60 76.55 56.64 10.32 75.88 57.38 10.27 75.86 55.44 12.28 75.09 56.13 12.93 77.04 56.08 11.57 77.69 57.17 12.44 3 0 13.24-999 ?-999 ?-999 ? O3 GOL C 119 mTYR^C 61 75.71 54.12 12.14 76.37 53.69 11.52 74.94 53.27 14.32 76.09 53.15 14.73 74.66 53.40 12.83 74.43 52.01 12.20 3 0 9.84-999 ?-999 ?-999 ? O3 GOL C 119 mGLU^C 62 73.86 53.30 15.11 73.00 53.39 14.61 73.05 52.17 17.18 73.46 51.55 18.14 73.96 53.22 16.56 73.74 54.60 17.20 2 0 7.98-999 ?-999 ?-999 ? O3 GOL C 119 mSER^C 63 71.84 51.97 16.66 71.58 52.55 15.89 70.02 50.35 16.21 69.83 50.90 15.12 70.97 50.93 17.21 70.16 51.46 18.41 2 0 -4.63-999 ?-999 ?-999 ? O3 GOL C 119s mTRP^C 64 69.42 49.22 16.61 69.71 48.91 17.51 67.41 47.84 16.69 67.68 47.51 17.88 68.43 48.51 15.81 69.10 47.44 14.94 3 0 -3.69-999 ?-999 ?-999 ? O3 GOL C 119s mLYS^C 65 66.24 47.58 16.12 66.17 47.90 15.18 64.23 46.30 15.83 63.85 46.98 14.87 65.18 46.89 16.83 64.41 47.86 17.76 2 0 -4.35-999 ?-999 ?-999 ? O3 GOL C 119s mGLN^C 66 63.81 45.05 16.04 64.17 44.59 16.85 61.49 44.40 15.74 61.32 43.97 16.88 62.88 44.44 15.13 63.33 43.04 14.72 2 0 7.83-999 ?-999 ?-999 ? O3 GOL C 119 mGLU^C 67 60.51 44.87 14.97 60.84 45.20 14.08 58.30 44.20 14.27 58.06 44.77 13.19 59.11 44.89 15.36 58.62 46.35 15.63 2 0 -6.60-999 ?-999 ?-999 ? O2 GOL B 21s mGLY^C 68 57.83 42.97 14.54 58.00 42.64 15.47 58.15 41.97 12.40 59.28 41.54 12.68 57.15 42.21 13.52-999.99-999.99-999.99 1 0 -3.40-999 ?-999 ?-999 ? O3 GOL B 21s mTHR^C 69 57.77 42.30 11.18 56.84 42.64 11.13 59.31 43.51 9.68 59.89 43.67 8.59 58.65 42.16 10.02 57.86 41.69 8.79 2 0 4.00-999 ?-999 ?-999 ? O2 GOL B 21s mLYS^C 70 59.22 44.47 10.60 58.72 44.20 11.42 61.18 45.89 11.09 61.39 45.28 12.13 59.82 45.80 10.40 58.92 46.89 10.99 2 0 4.97-999 ?-999 ?-999 ? O2 GOL B 21s mLEU^C 71 62.10 46.66 10.51 61.82 47.06 9.64 63.58 48.38 11.38 63.42 49.19 10.45 63.42 46.88 11.14 64.56 46.34 10.28 3 0 8.04-999 ?-999 ?-999 ? C3 AGOL C 116 mILE^C 72 63.83 48.76 12.63 63.84 48.00 13.29 65.58 50.32 13.16 66.17 49.56 13.92 64.09 50.16 12.98 63.41 50.58 14.29 3 0 5.17-999 ?-999 ?-999 ? O3 GOL C 119 mLEU^C 73 66.20 51.25 12.42 65.59 51.73 11.79 67.77 52.98 12.90 67.06 53.83 12.34 67.62 51.53 12.53 68.36 51.28 11.21 3 0 5.19-999 ?-999 ?-999 ? O3 GOL C 119 mTHR^C 74 68.68 53.27 13.83 69.14 52.47 14.21 70.43 54.90 14.17 71.24 53.98 14.15 68.97 54.64 14.25 68.49 54.93 15.70 2 0 5.54-999 ?-999 ?-999 ? O3 GOL C 119 mGLY^C 75 70.79 56.16 14.15 70.04 56.82 14.20 72.24 57.95 13.60 71.28 58.70 13.79 72.18 56.52 14.05-999.99-999.99-999.99 1 0 8.74-999 ?-999 ?-999 ? O3 GOL C 119 mLYS^C 76 73.36 58.33 13.01 74.05 57.61 12.92 74.10 59.74 11.17 74.84 58.83 10.77 73.51 59.70 12.55 74.31 60.54 13.56 2 0 11.90-999 ?-999 ?-999 ? O3 GOL F 20 mSER^C 77 73.70 60.76 10.43 73.05 61.36 10.89 74.95 62.30 9.06 74.45 63.37 9.44 74.17 60.98 9.08 73.00 61.01 8.11 2 0 15.04-999 ?-999 ?-999 ? O3 GOL F 20 mILE^C 78 76.21 62.19 8.69 76.49 61.26 8.43 77.08 63.82 7.22 77.45 63.11 6.30 77.11 63.30 8.65 78.53 62.85 9.01 3 0 18.14-999 ?-999 ?-999 ? O3 GOL F 20 mGLY^C 79 76.56 65.02 7.02 76.25 65.48 7.85 75.79 66.92 5.64 75.09 67.30 6.58 76.46 65.58 5.68-999.99-999.99-999.99 1 0 20.65-999 ?-999 ?-999 ? O2 GOL C 117 mASN^C 80 76.05 67.64 4.55 76.66 67.19 3.90 75.81 69.94 5.46 74.99 70.78 5.83 75.48 68.97 4.32 73.97 68.86 4.08 2 0 22.47-999 ?-999 ?-999 ? O2 GOL C 117 mGLY^C 81 77.03 69.80 6.00 77.57 69.08 5.58 76.78 70.36 8.41 76.78 71.21 9.30 77.51 70.62 7.11-999.99-999.99-999.99 1 0 23.21-999 ?-999 ?-999 ? O3 GOL F 20 mGLN^C 82 76.15 69.20 8.54 76.27 68.60 7.75 75.52 67.40 10.09 75.87 66.57 9.25 75.38 68.86 9.73 73.90 69.06 9.45 2 0 19.52-999 ?-999 ?-999 ? O3 GOL F 20 mTHR^C 83 75.24 67.09 11.34 75.07 67.87 11.93 73.81 65.55 12.38 73.48 66.20 13.38 75.19 65.71 11.77 76.31 65.35 12.74 2 0 16.39-999 ?-999 ?-999 ? O3 GOL F 20 mILE^C 84 72.99 64.71 11.76 73.42 64.18 11.02 71.29 63.15 12.50 71.61 62.22 11.74 71.60 64.57 12.13 70.69 65.06 10.95 3 0 13.41-999 ?-999 ?-999 ? O3 GOL F 20 mGLU^C 85 70.76 62.99 13.71 70.69 63.83 14.24 69.03 61.35 13.47 68.23 62.21 13.16 70.31 61.72 14.21 70.04 61.78 15.71 2 0 9.75-999 ?-999 ?-999 ? O3 GOL F 20 mPHE^C 86 68.88 60.07 13.15 69.64 59.48 13.43 67.15 58.34 13.08 67.85 57.64 13.82 67.72 59.57 12.43 68.08 59.25 10.96 3 0 8.63-999 ?-999 ?-999 ? O3 GOL F 20 mVAL^C 87 65.89 58.07 12.76 65.46 58.79 12.22 64.46 56.44 11.88 63.45 57.06 11.51 65.19 56.86 13.15 64.17 57.07 14.30 3 0 6.33-999 ?-999 ?-999 ? C3 GOL F 20 mASP^C 88 64.99 55.41 11.20 65.81 55.03 11.62 63.72 53.55 10.16 64.20 52.70 10.91 64.42 54.90 9.94 65.52 54.68 8.93 2 0 6.85-999 ?-999 ?-999 ? O2 BGOL C 116 mTHR^C 89 62.59 53.37 9.48 62.30 54.17 8.95 61.81 51.51 8.13 61.49 52.17 7.13 61.84 52.14 9.52 60.39 52.39 9.98 2 0 -4.76-999 ?-999 ?-999 ? O2 BGOL C 116s mMETC 90 62.10 50.21 8.08 62.34 49.79 8.95 61.44 48.14 6.93 61.32 47.61 8.03 62.05 49.49 6.81 63.44 49.31 6.25 2 0 3.98-999 ?-999 ?-999 ? C1 AGOL C 116 mASP^C 91 61.07 47.58 5.78 61.20 48.16 4.98 61.62 45.24 5.49 62.51 45.44 4.64 60.51 46.24 5.72 59.49 46.14 4.60 2 0 4.10-999 ?-999 ?-999 ? O1 GOL C 118s mILE^C 92 61.56 44.15 6.26 60.84 44.17 6.95 61.75 42.18 5.09 60.69 41.65 5.39 62.47 43.05 6.09 62.71 42.28 7.42 3 0 -5.46-999 ?-999 ?-999 ? C3 GOL C 118s mLYS^C 93 62.29 42.08 3.88 63.14 42.59 3.78 62.19 39.84 2.77 61.53 38.98 2.21 61.70 41.29 2.81 62.04 41.97 1.48 2 0 -4.26-999 ?-999 ?-999 ? O3 GOL C 118s mARG^C 94 63.35 39.58 3.34 63.78 40.37 3.77 64.95 38.20 4.43 65.70 39.16 4.60 63.92 38.24 3.33 64.63 37.96 2.01 2 0 6.22-999 ?-999 ?-999 ? C1 GOL B 117 mLEU^C 95 64.99 37.08 5.16 64.32 36.39 4.89 66.22 35.42 6.40 65.35 34.68 6.84 65.93 36.90 6.26 65.36 37.47 7.56 3 0 -4.72-999 ?-999 ?-999 ? C3 GOL B 117s mTHR^C 96 67.42 35.00 5.99 67.99 35.74 5.63 69.23 33.55 6.78 69.69 34.56 7.33 67.87 33.60 6.06 68.01 32.99 4.65 2 0 5.51-999 ?-999 ?-999 ? C3 GOL B 117 mALA^C 97 69.86 32.37 6.81 69.37 31.63 6.36 72.21 33.10 6.79 73.07 33.67 7.45 71.16 32.22 7.47 71.60 30.74 7.48 2 0 8.16-999 ?-999 ?-999 ? C3 GOL B 117 mASP^C 98 72.07 33.28 5.48 71.24 32.86 5.10 72.57 35.27 3.99 73.41 35.93 3.37 73.04 34.00 4.68 73.55 33.06 3.59 2 0 10.63-999 ?-999 ?-999 ? C3 GOL B 117 mSER^C 99 71.29 35.61 4.06 70.73 35.02 4.64 69.79 37.63 4.10 69.06 37.11 4.92 70.78 36.79 3.34 70.04 36.35 2.08 2 0 9.76-999 ?-999 ?-999 ? C3 GOL B 117 mLEU^C 100 69.78 38.93 3.79 70.46 39.18 3.09 68.55 40.90 3.33 69.46 41.46 2.70 68.88 39.88 4.39 69.54 40.61 5.57 3 0 9.21-999 ?-999 ?-999 ? C3 GOL B 117 mVAL^C 101 67.25 41.15 3.14 66.63 40.62 3.71 65.91 43.12 2.87 64.95 42.70 3.53 66.81 42.14 2.15 66.07 41.50 0.96 3 0 9.43-999 ?-999 ?-999 ? O3 GOL C 118 mLEU^C 102 66.25 44.40 2.77 67.06 44.55 2.19 64.97 46.42 2.34 65.60 46.63 1.30 65.54 45.50 3.41 66.51 46.28 4.29 3 0 7.97-999 ?-999 ?-999 ? O1 AGOL C 116 mASP^C 103 63.79 46.95 2.59 63.42 46.72 3.49 62.69 49.02 2.42 61.97 48.92 3.42 63.10 47.79 1.65 61.91 47.01 1.10 2 0 -4.98-999 ?-999 ?-999 ? O1 AGOL C 116s mASN^C 104 63.19 50.17 1.99 63.84 50.07 1.23 62.12 52.23 1.51 62.74 52.82 0.62 62.84 51.44 2.58 64.11 52.17 3.08 2 0 -3.69-999 ?-999 ?-999 ? O1 AGOL C 116s mGLN^C 105 60.78 52.17 1.57 60.45 51.57 2.29 60.21 52.67 -0.80 60.19 53.61 -1.59 59.90 52.89 0.67 59.93 54.39 0.96 2 0 -3.21-999 ?-999 ?-999 ? O1 BGOL C 116s mGLY^C 106 60.51 51.44 -1.17 60.53 50.76 -0.43 62.21 50.89 -2.87 62.49 50.20 -3.85 60.77 51.14 -2.55-999.99-999.99-999.99 1 0 -5.80-999 ?-999 ?-999 ? O3 GOL C 117s mMETC 107 63.13 51.45 -2.09 62.76 52.03 -1.37 65.02 49.97 -1.55 65.00 49.97 -0.32 64.56 51.21 -2.30 65.38 52.38 -1.79 2 0 -3.69-999 ?-999 ?-999 ? O3 GOL C 117s mGLU^C 108 65.50 48.97 -2.27 65.52 49.14 -3.26 67.44 47.57 -1.63 68.13 47.88 -2.61 65.95 47.74 -1.66 65.42 46.53 -2.40 2 0 -3.71-999 ?-999 ?-999 ? O3 GOL C 117s mILE^C 109 67.93 47.01 -0.52 67.26 46.87 0.21 69.36 45.20 -0.01 68.60 44.77 0.86 69.33 46.65 -0.41 70.11 47.53 0.61 3 0 5.31-999 ?-999 ?-999 ? O2 GOL C 117 mARG^C 110 70.21 44.43 -0.69 70.71 44.90 -1.41 71.75 42.84 0.20 72.75 43.27 -0.38 70.37 43.03 -0.41 70.26 42.21 -1.68 2 0 8.12-999 ?-999 ?-999 ? O2 GOL C 117 mTYR^C 111 71.79 42.18 1.35 70.89 41.90 1.69 73.29 40.40 2.13 72.37 39.59 2.10 73.04 41.88 2.03 72.98 42.38 3.44 3 0 11.26-999 ?-999 ?-999 ? O2 GOL C 117 mALA^C 112 74.57 40.06 2.29 75.19 40.84 2.22 75.64 38.75 3.94 76.21 39.78 4.36 75.03 38.71 2.54 76.07 38.30 1.51 2 0 14.10-999 ?-999 ?-999 ? C3 GOL B 117 mLYS^C 113 75.50 37.65 4.68 75.00 36.90 4.26 77.57 37.43 5.89 78.03 36.61 5.10 76.07 37.63 6.01 75.46 36.53 6.88 2 0 13.43-999 ?-999 ?-999 ? C3 GOL B 117 mGLN^C 114 78.31 38.20 6.67 77.78 38.83 7.24 80.18 37.19 7.82 79.84 37.46 8.98 79.76 38.13 6.70 80.34 39.52 6.91 2 0 16.92-999 ?-999 ?-999 ? C3 GOL B 117 mGLY^D 0 56.26 41.11 37.69 55.68 41.75 38.19 56.81 38.72 37.33 56.47 38.43 38.49 57.13 40.15 36.95-999.99-999.99-999.99 1 0 6.13-999 ?-999 ?-999 ? O1 GOL E 116 mALA^D 23 56.90 37.81 36.36 57.19 38.18 35.48 57.62 35.72 37.51 58.79 36.10 37.55 56.59 36.39 36.59 56.53 35.66 35.27 2 0 7.10-999 ?-999 ?-999 ? O1 GOL E 116 mSER^D 24 57.17 34.69 38.22 56.19 34.52 38.11 58.71 32.75 38.36 58.11 32.07 37.53 58.04 33.91 39.08 57.23 33.34 40.24 2 0 6.50-999 ?-999 ?-999 ? O1 GOL E 116 mILE^D 25 59.95 32.47 38.72 60.32 33.07 39.42 60.22 30.01 38.72 60.52 28.98 38.18 60.67 31.36 38.12 62.17 31.55 38.27 3 0 8.03-999 ?-999 ?-999 ? O1 GOL E 116 mVAL^D 26 59.49 30.01 39.84 59.28 30.92 40.20 58.04 28.06 39.56 56.99 28.61 39.21 59.06 28.77 40.46 58.46 29.02 41.84 3 0 10.53-999 ?-999 ?-999 ? O1 GOL E 116 mGLY^D 27 58.37 26.83 39.20 59.24 26.51 39.59 58.38 25.00 37.60 59.56 24.82 37.91 57.54 26.02 38.33-999.99-999.99-999.99 1 0 13.79-999 ?-999 ?-999 ? O1 GOL E 116 mSER^D 28 57.74 24.31 36.64 56.77 24.54 36.56 58.62 23.90 34.38 57.68 24.28 33.70 58.41 23.33 35.78 57.60 22.02 35.70 2 0 12.76-999 ?-999 ?-999 ? O1 GOL D 116 mTRP^D 29 59.87 23.86 33.94 60.49 23.39 34.56 60.74 23.30 31.80 61.63 22.55 32.16 60.31 24.44 32.68 61.47 25.39 32.99 3 0 9.82-999 ?-999 ?-999 ? O1 GOL D 116 mVAL^D 30 60.10 23.17 30.64 59.49 23.93 30.39 60.45 22.30 28.32 60.15 23.38 27.86 60.29 22.01 29.80 59.10 21.02 29.95 3 0 9.72-999 ?-999 ?-999 ? O1 GOL D 116 mGLU^D 31 60.92 21.27 27.62 61.16 20.49 28.19 60.60 19.90 25.68 60.65 18.91 26.43 61.08 21.27 26.18 62.56 21.49 25.81 2 0 9.92-999 ?-999 ?-999 ? O1 GOL D 116 mPRO^D 32 60.22 19.80 24.40 60.25 20.66 23.89 60.91 17.49 23.93 62.08 17.87 23.96 59.80 18.51 23.84 59.51 18.83 22.37 3 0 13.02-999 ?-999 ?-999 ? O1 GOL D 116 mVAL^D 33 60.54 16.22 24.07 59.56 16.09 24.22 61.50 14.75 22.51 60.48 14.29 21.99 61.50 15.12 24.00 61.10 13.89 24.81 3 0 13.68-999 ?-999 ?-999 ? O1 GOL D 116 mPRO^D 34 62.63 14.95 21.82 63.41 15.29 22.36 62.29 13.28 20.03 62.76 12.34 20.67 62.69 14.69 20.39 64.17 14.91 20.07 3 0 15.27-999 ?-999 ?-999 ? O1 GOL D 116 mGLY^D 35 61.39 13.18 19.07 61.06 14.06 18.73 59.98 11.09 19.43 59.70 9.93 19.12 60.91 11.90 18.56-999.99-999.99-999.99 1 0 19.00-999 ?-999 ?-999 ? O1 GOL D 116 mLEU^D 36 59.52 11.65 20.54 59.88 12.57 20.72 57.40 11.90 21.65 57.47 12.86 22.41 58.58 10.97 21.42 59.23 10.58 22.75 3 0 19.34-999 ?-999 ?-999 ? O1 GOL D 116 mGLU^D 37 56.31 11.61 20.95 56.43 10.83 20.33 54.55 12.17 22.52 54.70 11.08 23.13 55.07 12.35 21.08 54.06 11.81 20.07 2 0 20.89-999 ?-999 ?-999 ? O1 GOL D 116 mGLY^D 38 53.99 13.24 23.07 53.97 14.04 22.47 54.46 13.23 25.55 54.12 12.89 26.70 53.46 13.21 24.42-999.99-999.99-999.99 1 0 20.45-999 ?-999 ?-999 ? O1 GOL D 116 mGLN^D 39 55.71 13.61 25.26 55.88 13.85 24.30 57.48 14.98 26.23 57.77 15.48 25.14 56.72 13.66 26.29 57.72 12.51 26.16 2 0 17.19-999 ?-999 ?-999 ? O1 GOL D 116 mVAL^D 40 57.76 15.53 27.40 57.35 15.04 28.17 59.65 16.36 28.58 59.54 15.35 29.28 58.59 16.72 27.56 57.81 17.96 28.03 3 0 13.68-999 ?-999 ?-999 ? O1 GOL D 116 mGLN^D 41 60.66 17.22 28.68 60.58 18.00 28.07 62.23 18.39 30.06 62.13 19.36 29.33 61.76 17.04 29.60 62.93 16.30 28.92 2 0 10.77-999 ?-999 ?-999 ? O1 GOL D 116 mGLY^D 42 62.78 18.45 31.26 62.88 17.58 31.74 63.52 19.71 33.23 63.90 18.67 33.79 63.19 19.72 31.77-999.99-999.99-999.99 1 0 8.17-999 ?-999 ?-999 ? O1 GOL D 116 mILE^D 43 63.34 20.87 33.85 62.93 21.58 33.27 62.55 21.71 36.04 61.94 22.69 35.61 63.70 21.09 35.24 64.92 22.03 35.32 3 0 8.49-999 ?-999 ?-999 ? C2 GOL D 116 mLYS^D 44 62.22 21.09 37.17 62.75 20.26 37.33 61.90 22.30 39.19 62.73 21.69 39.87 61.19 21.57 38.08 60.39 20.42 38.68 2 0 11.87-999 ?-999 ?-999 ? C2 GOL D 116 mMETD 45 61.62 23.59 39.32 60.96 23.93 38.65 61.15 24.74 41.40 60.22 25.52 41.15 62.22 24.44 40.34 62.75 25.69 39.68 2 0 12.09-999 ?-999 ?-999 ? O3 GOL D 116 mGLU^D 46 61.28 24.12 42.57 62.10 23.55 42.64 60.72 25.24 44.70 61.86 25.63 44.81 60.33 24.25 43.64 60.19 22.90 44.36 2 0 14.66-999 ?-999 ?-999 ? O2 GOL E 116 mGLU^D 47 59.75 25.62 45.52 58.84 25.28 45.27 61.04 25.72 47.56 61.08 24.50 47.57 60.01 26.45 46.68 58.71 26.70 47.45 2 0 13.17-999 ?-999 ?-999 ? O2 GOL E 116 mGLY^D 48 61.92 26.46 48.22 61.79 27.44 48.10 64.29 25.65 48.27 65.28 25.19 48.83 62.99 25.88 49.04-999.99-999.99-999.99 1 0 14.10-999 ?-999 ?-999 ? O2 GOL E 116 mGLY^D 49 64.29 25.96 46.99 63.41 26.29 46.64 65.74 24.44 45.59 66.74 24.24 44.92 65.48 25.81 46.17-999.99-999.99-999.99 1 0 12.96-999 ?-999 ?-999 ? O3 GOL E 116 mVAL^D 50 64.85 23.49 45.85 64.10 23.75 46.46 64.68 22.23 43.80 63.64 22.79 43.40 65.00 22.17 45.28 64.09 21.13 45.95 3 0 13.57-999 ?-999 ?-999 ? O3 GOL D 116 mALA^D 51 65.58 21.67 42.99 66.43 21.39 43.44 65.36 19.99 41.35 66.03 19.24 42.09 65.34 21.50 41.57 66.39 22.24 40.69 2 0 10.50-999 ?-999 ?-999 ? O3 GOL D 116 mSER^D 52 64.57 19.52 40.40 64.00 20.21 39.96 64.33 17.94 38.57 63.68 18.76 37.92 64.55 18.12 40.06 63.47 17.37 40.86 2 0 11.07-999 ?-999 ?-999 ? O3 GOL D 116 mSER^D 53 64.85 16.84 38.04 65.33 16.26 38.70 63.31 16.09 36.32 62.72 15.31 37.08 64.73 16.54 36.63 65.68 15.40 36.24 2 0 10.36-999 ?-999 ?-999 ? O3 GOL D 116 mVAL^D 54 62.79 16.57 35.19 63.35 17.26 34.74 61.79 15.21 33.49 62.27 15.66 32.43 61.52 16.13 34.68 60.62 17.30 34.18 3 0 12.42-999 ?-999 ?-999 ? C2 GOL D 116 mASN^D 55 61.49 13.94 33.65 61.22 13.71 34.58 62.93 12.85 31.82 62.99 12.85 30.60 61.56 12.95 32.56 60.41 13.25 31.59 2 0 14.13-999 ?-999 ?-999 ? O2 GOL D 116 mMETD 56 64.00 12.79 32.61 63.76 12.88 33.58 66.07 11.73 33.13 65.93 11.99 34.33 65.38 12.62 32.11 66.14 13.94 32.08 2 0 -11.89-999 ?-999 ?-999 ? O2 GOL D 116s mALA^D 57 66.80 10.73 32.67 66.83 10.69 31.67 68.99 10.08 33.81 69.49 9.83 34.91 67.50 9.76 33.55 67.40 8.35 32.95 2 0 -13.74-999 ?-999 ?-999 ? O2 GOL D 116s mTHR^D 58 69.68 10.61 32.82 69.15 10.85 32.01 71.50 12.01 33.83 72.47 11.97 34.55 71.13 10.82 32.95 71.76 11.02 31.57 2 0 -11.93-999 ?-999 ?-999 ? O2 GOL D 116s mLEU^D 59 70.69 13.06 33.74 69.93 12.96 33.11 70.01 14.19 35.71 68.81 13.94 35.55 70.91 14.23 34.52 70.56 15.48 33.71 3 0 8.91-999 ?-999 ?-999 ? O3 GOL D 116 mVAL^D 60 70.58 14.48 36.88 71.57 14.63 36.81 70.01 15.96 38.76 71.02 16.25 39.39 69.84 14.56 38.16 70.31 13.48 39.16 3 0 9.79-999 ?-999 ?-999 ? O3 GOL D 116 mTYR^D 61 69.04 16.84 38.52 68.30 16.48 37.94 68.75 18.12 40.53 68.04 17.21 40.96 69.06 18.19 39.06 68.14 19.16 38.29 3 0 -7.79-999 ?-999 ?-999 ? O3 GOL D 116s mGLU^D 62 69.34 19.04 41.29 69.88 19.70 40.77 68.85 20.41 43.35 68.12 20.47 44.33 69.20 19.05 42.75 70.48 18.50 43.38 2 0 10.19-999 ?-999 ?-999 ? O3 GOL D 116 mSER^D 63 69.36 21.51 42.80 69.95 21.36 42.00 69.02 23.93 42.35 69.63 23.80 41.28 69.02 22.82 43.38 70.02 23.19 44.50 2 0 10.05-999 ?-999 ?-999 ? O3 GOL D 116 mTRP^D 64 68.35 25.02 42.71 67.85 24.92 43.57 68.41 27.44 42.85 67.97 27.38 44.01 68.34 26.25 41.92 67.10 26.34 41.01 3 0 9.53-999 ?-999 ?-999 ? O3 GOL D 116 mLYS^D 65 68.99 28.53 42.35 69.38 28.40 41.44 69.02 30.93 42.08 69.79 30.93 41.11 69.05 29.80 43.10 70.32 29.86 43.98 2 0 8.85-999 ?-999 ?-999 ? O3 GOL E 116 mGLN^D 66 68.08 31.87 42.25 67.46 31.69 43.00 68.55 34.27 42.16 68.17 34.53 43.32 68.00 33.06 41.40 66.57 33.36 40.97 2 0 -5.49-999 ?-999 ?-999 ? O3 GOL E 116s mGLU^D 67 69.45 35.00 41.50 69.72 34.62 40.62 69.95 37.26 40.90 70.84 37.31 40.05 70.00 36.25 42.03 71.43 36.06 42.51 2 0 4.18-999 ?-999 ?-999 ? O3 GOL E 116 mGLY^D 68 68.87 38.03 40.87 68.24 37.88 41.63 68.44 38.31 38.50 67.52 37.50 38.35 68.66 39.01 39.82-999.99-999.99-999.99 1 0 -3.49-999 ?-999 ?-999 ? C3 GOL E 116s mTHR^D 69 69.29 38.62 37.53 69.98 39.30 37.80 70.13 36.79 36.08 70.36 36.29 34.98 69.22 38.01 36.19 69.56 39.03 35.08 2 0 6.41-999 ?-999 ?-999 ? C3 GOL E 116 mLYS^D 70 70.66 36.31 37.20 70.45 36.84 38.01 70.73 33.93 37.82 70.05 34.12 38.83 71.48 35.08 37.18 72.76 35.27 38.00 2 0 7.98-999 ?-999 ?-999 ? O3 GOL E 116 mLEU^D 71 70.88 32.74 37.25 71.46 32.75 36.43 71.38 30.48 37.92 72.09 30.20 36.94 70.28 31.52 37.77 69.25 30.92 36.79 3 0 9.04-999 ?-999 ?-999 ? O3 GOL E 116 mILE^D 72 71.51 29.91 39.12 70.89 30.28 39.82 71.70 27.56 39.47 70.74 27.46 40.24 72.47 28.86 39.39 73.21 29.05 40.73 3 0 8.03-999 ?-999 ?-999 ? O3 GOL D 116 mLEU^D 73 72.09 26.58 38.65 72.83 26.86 38.05 72.55 24.22 38.98 73.66 24.30 38.44 71.49 25.24 38.63 70.92 24.93 37.25 3 0 5.31-999 ?-999 ?-999 ? O3 GOL D 116 mTHR^D 74 72.24 23.31 39.90 71.31 23.39 40.26 72.54 20.90 40.26 71.32 20.74 40.24 73.19 22.29 40.34 73.73 22.51 41.81 2 0 6.54-999 ?-999 ?-999 ? O3 GOL D 116 mGLY^D 75 73.39 19.89 40.19 74.35 20.16 40.21 74.13 17.68 39.76 75.26 18.08 40.00 72.94 18.53 40.10-999.99-999.99-999.99 1 0 7.67-999 ?-999 ?-999 ? O3 GOL D 116 mLYS^D 76 73.87 16.50 39.22 72.89 16.31 39.10 74.51 14.82 37.60 73.30 14.66 37.35 74.91 15.56 38.85 75.19 14.53 39.97 2 0 9.30-999 ?-999 ?-999 ? O3 GOL D 116 mSER^D 77 75.50 14.36 36.83 76.42 14.63 37.11 75.71 12.11 35.99 76.71 11.97 36.69 75.20 13.51 35.66 75.85 14.06 34.39 2 0 10.07-999 ?-999 ?-999 ? O3 GOL D 116 mILE^D 78 75.01 11.09 35.52 74.21 11.35 34.98 75.99 9.08 34.50 75.43 9.20 33.43 75.41 9.70 35.77 74.22 8.83 36.22 3 0 13.78-999 ?-999 ?-999 ? O3 GOL D 116 mGLY^D 79 77.11 8.38 34.67 77.41 8.33 35.62 78.12 6.33 33.92 77.75 5.87 35.01 77.83 7.76 33.56-999.99-999.99-999.99 1 0 16.20-999 ?-999 ?-999 ? O2 GOL D 116 mASN^D 80 78.76 5.60 33.02 79.05 6.07 32.19 79.85 4.13 34.56 79.39 3.60 35.58 79.00 4.20 33.30 79.65 3.47 32.10 2 0 19.86-999 ?-999 ?-999 ? O2 GOL D 116 mGLY^D 81 81.02 4.74 34.54 81.24 5.21 33.69 81.41 5.41 36.97 81.31 4.80 38.05 81.90 4.69 35.71-999.99-999.99-999.99 1 0 20.74-999 ?-999 ?-999 ? O3 GOL D 116 mGLN^D 82 81.07 6.69 36.85 81.05 7.06 35.92 79.68 8.48 37.87 78.92 8.49 36.88 80.75 7.45 38.03 82.06 8.11 38.50 2 0 18.16-999 ?-999 ?-999 ? O3 GOL D 116 mTHR^D 83 79.52 9.31 38.90 80.09 9.09 39.69 79.42 11.69 39.20 80.33 11.66 40.03 78.61 10.44 38.87 77.42 10.31 39.85 2 0 14.89-999 ?-999 ?-999 ? O3 GOL D 116 mILE^D 84 79.09 12.79 38.53 78.30 12.69 37.92 78.86 15.18 38.94 77.94 15.42 38.18 79.81 14.03 38.70 80.65 14.33 37.44 3 0 12.63-999 ?-999 ?-999 ? O3 GOL D 116 mGLU^D 85 79.13 15.91 40.01 79.90 15.59 40.56 78.71 18.26 39.44 79.86 18.39 39.03 78.34 17.08 40.34 78.58 17.47 41.80 2 0 10.61-999 ?-999 ?-999 ? O3 GOL D 116 mPHE^D 86 77.75 19.15 39.20 76.86 18.93 39.61 77.32 21.53 39.03 76.37 21.38 39.77 78.00 20.32 38.41 77.55 20.07 36.96 3 0 -7.72-999 ?-999 ?-999 ? O3 GOL D 116s mVAL^D 87 77.85 22.73 38.74 78.70 22.69 38.23 77.24 24.87 37.89 78.31 25.28 37.46 77.22 23.98 39.16 77.98 24.72 40.28 3 0 7.24-999 ?-999 ?-999 ? O3 GOL D 116 mASP^D 88 76.07 25.11 37.29 75.29 24.69 37.76 75.34 27.25 36.38 74.27 27.29 36.97 75.95 25.91 36.06 75.06 25.20 35.05 2 0 -5.11-999 ?-999 ?-999 ? O3 GOL D 116s mTHR^D 89 76.02 28.33 36.00 76.88 28.11 35.54 75.13 30.26 34.89 75.96 30.43 33.99 75.54 29.69 36.23 76.64 30.55 36.89 2 0 7.41-999 ?-999 ?-999 ? C3 GOL D 116 mMETD 90 73.83 30.54 34.77 73.31 30.38 35.61 72.66 32.45 33.66 72.21 32.86 34.73 73.22 31.02 33.53 72.03 30.11 33.17 2 0 7.11-999 ?-999 ?-999 ? C3 GOL D 116 mASP^D 91 72.66 33.18 32.57 73.15 32.78 31.79 70.51 34.25 32.14 70.19 33.52 31.21 71.98 34.46 32.53 72.64 35.38 31.52 2 0 10.00-999 ?-999 ?-999 ? C1 GOL D 116 mILE^D 92 69.60 34.86 32.87 69.97 35.35 33.66 67.94 35.90 31.53 68.16 37.08 31.87 68.17 34.80 32.53 67.27 35.03 33.79 3 0 10.07-999 ?-999 ?-999 ? C3 GOL E 116 mLYS^D 93 67.51 35.56 30.32 67.40 34.58 30.17 65.75 36.86 29.10 65.36 37.89 28.55 67.24 36.57 29.29 67.79 36.11 27.93 2 0 9.28-999 ?-999 ?-999 ? O2 SO4 D 4 mARG^D 94 64.92 35.91 29.51 65.37 35.11 29.90 62.84 35.29 30.55 63.28 34.19 30.85 63.48 36.06 29.39 63.09 35.45 28.04 2 0 -5.94-999 ?-999 ?-999 ? O2 SO4 D 4s mLEU^D 95 61.85 35.88 31.21 61.64 36.81 30.92 59.72 35.75 32.32 59.51 36.90 32.69 61.12 35.18 32.28 61.81 35.32 33.64 3 0 6.70-999 ?-999 ?-999 ? O2 SO4 D 4 mTHR^D 96 58.78 34.96 31.81 59.13 34.08 31.48 56.57 34.21 32.34 57.13 33.22 32.81 57.38 35.33 31.73 56.92 35.48 30.28 2 0 -5.08-999 ?-999 ?-999 ? O4 SO4 D 4s mALA^D 97 55.26 34.36 32.33 54.94 35.24 31.98 54.55 32.01 31.99 54.38 30.93 32.51 54.38 33.31 32.81 52.92 33.78 32.74 2 0 6.41-999 ?-999 ?-999 ? O4 SO4 D 4 mASP^D 98 54.91 32.13 30.72 55.12 33.07 30.45 56.36 30.56 29.40 56.53 29.46 28.84 54.97 30.99 29.82 54.21 31.35 28.54 2 0 4.62-999 ?-999 ?-999 ? O4 SO4 D 4 mSER^D 99 57.37 31.38 29.66 57.14 32.18 30.21 59.86 31.49 30.01 59.78 32.46 30.78 58.71 31.09 29.12 58.90 31.85 27.81 2 0 -4.35-999 ?-999 ?-999 ? O4 SO4 D 4s mLEU^D 100 60.94 30.72 29.86 60.80 29.95 29.24 63.31 30.80 29.47 63.38 29.72 28.87 62.22 30.99 30.52 62.45 30.00 31.67 3 0 6.95-999 ?-999 ?-999 ? O2 SO4 D 4 mVAL^D 101 64.09 31.85 29.18 63.84 32.69 29.66 66.50 31.98 29.06 66.65 33.01 29.75 65.22 31.75 28.25 65.13 32.72 27.06 3 0 7.60-999 ?-999 ?-999 ? O2 SO4 D 4 mLEU^D 102 67.42 31.01 28.97 67.13 30.26 28.38 69.83 31.13 28.67 69.69 30.63 27.55 68.70 31.05 29.67 68.87 29.81 30.53 3 0 6.80-999 ?-999 ?-999 ? C1 GOL D 116 mASP^D 103 70.94 31.77 29.07 70.89 32.09 30.02 73.43 31.87 28.95 73.56 32.34 30.08 72.11 32.00 28.20 72.00 33.41 27.59 2 0 8.00-999 ?-999 ?-999 ? C1 GOL D 116 mASN^D 104 74.41 31.19 28.33 74.11 30.78 27.47 76.74 31.48 27.76 76.98 30.70 26.86 75.78 31.08 28.87 76.13 29.68 29.40 2 0 -8.51-999 ?-999 ?-999 ? C1 GOL D 116s mGLN^D 105 77.24 32.71 27.84 76.92 33.20 28.65 77.75 33.00 25.39 78.58 32.58 24.58 78.15 33.28 26.85 79.61 32.90 27.15 2 0 12.19-999 ?-999 ?-999 ? C1 GOL D 116 mGLY^D 106 76.47 33.23 25.07 75.91 33.53 25.84 75.16 31.78 23.45 74.31 31.77 22.55 75.96 33.05 23.71-999.99-999.99-999.99 1 0 12.34-999 ?-999 ?-999 ? C1 GOL D 116 mMETD 107 75.44 30.70 24.18 76.21 30.80 24.81 73.32 29.66 24.74 73.31 29.84 25.96 74.67 29.47 24.02 75.42 28.33 24.69 2 0 9.32-999 ?-999 ?-999 ? O1 GOL D 116 mGLU^D 108 72.21 29.56 24.00 72.38 29.31 23.05 69.93 28.59 24.58 70.00 27.73 23.70 70.88 29.78 24.57 70.20 30.94 23.83 2 0 7.82-999 ?-999 ?-999 ? O1 GOL D 116 mILE^D 109 69.06 28.55 25.59 69.16 29.29 26.24 66.71 28.16 26.08 66.66 29.01 26.97 68.04 27.50 25.71 68.45 26.42 26.75 3 0 -5.63-999 ?-999 ?-999 ? O1 GOL D 116s mARG^D 110 65.64 27.79 25.38 65.85 27.16 24.63 63.47 27.15 26.29 63.39 26.07 25.71 64.30 28.28 25.70 63.61 28.86 24.48 2 0 -8.01-999 ?-999 ?-999 ? O1 GOL D 116s mTYR^D 111 62.85 27.43 27.44 63.08 28.33 27.81 60.54 27.11 28.08 60.40 28.33 28.06 61.94 26.50 28.08 62.34 26.22 29.54 3 0 -8.34-999 ?-999 ?-999 ? O1 GOL D 116s mALA^D 112 59.54 26.24 28.08 59.85 25.30 27.99 57.65 26.13 29.57 58.16 25.14 30.11 58.13 26.60 28.18 57.31 25.94 27.09 2 0 7.82-999 ?-999 ?-999 ? O4 SO4 D 4 mLYS^D 113 56.74 26.88 30.16 56.48 27.70 29.65 55.27 25.31 31.22 54.37 25.36 30.41 56.16 26.52 31.43 55.29 27.65 31.95 2 0 8.90-999 ?-999 ?-999 ? O4 SO4 D 4 mGLN^D 114 55.52 24.23 31.94 56.30 24.29 32.56 53.35 23.41 32.41 53.28 24.05 33.46 54.69 23.05 31.79 55.29 21.84 32.50 2 0 12.30-999 ?-999 ?-999 ? O4 SO4 D 4 mLYS^D 115 52.28 23.06 31.72 52.49 22.63 30.84 50.16 22.07 31.84 50.71 20.96 31.98 50.94 23.31 32.22 50.35 24.60 31.63 2 0 13.35-999 ?-999 ?-999 ? O4 SO4 D 4 mGLY^E 0 65.07 64.70 48.23 65.12 65.65 48.55 65.77 62.37 48.69 66.82 62.75 49.21 65.00 63.29 47.76-999.99-999.99-999.99 1 0 11.15-999 ?-999 ?-999 ? O1 GOL J 117 mALA^E 23 65.25 61.16 48.90 64.41 60.97 48.39 67.28 59.82 49.31 67.59 59.96 48.11 65.89 60.21 49.81 65.01 58.97 49.97 2 0 12.78-999 ?-999 ?-999 ? O1 GOL J 117 mSER^E 24 68.11 59.37 50.24 67.73 59.38 51.16 69.44 57.42 49.57 68.70 56.66 50.18 69.45 58.90 49.91 70.39 59.11 51.10 2 0 14.63-999 ?-999 ?-999 ? O1 GOL J 117 mILE^E 25 70.30 57.02 48.64 70.84 57.76 48.24 71.31 54.83 49.23 71.42 53.61 49.14 70.42 55.61 48.24 70.96 55.45 46.78 3 0 14.69-999 ?-999 ?-999 ? O2 GOL F 116 mVAL^E 26 71.96 55.52 50.17 71.84 56.51 50.14 71.92 53.99 52.08 70.94 54.47 52.61 72.79 54.83 51.16 73.61 55.81 51.99 3 0 17.97-999 ?-999 ?-999 ? O2 GOL F 116 mGLY^E 27 72.28 52.71 52.24 73.10 52.45 51.73 71.74 50.35 52.67 72.46 50.07 51.71 71.53 51.80 53.08-999.99-999.99-999.99 1 0 18.06-999 ?-999 ?-999 ? O3 GOL E 116 mSER^E 28 71.13 49.44 53.43 70.65 49.83 54.22 69.82 47.67 52.53 68.79 47.76 53.19 71.16 48.01 53.13 71.40 47.18 54.38 2 0 15.32-999 ?-999 ?-999 ? O3 GOL E 116 mTRP^E 29 69.83 47.32 51.25 70.75 47.27 50.86 68.47 45.58 50.19 69.34 44.96 49.58 68.63 47.05 50.48 68.79 47.79 49.16 3 0 12.21-999 ?-999 ?-999 ? O3 GOL E 116 mVAL^E 30 67.32 45.01 50.55 66.64 45.63 50.93 65.76 43.21 49.85 64.78 43.93 50.06 67.13 43.58 50.38 67.38 42.79 51.72 3 0 9.65-999 ?-999 ?-999 ? O3 GOL E 116 mGLU^E 31 65.72 42.08 49.15 66.61 41.64 49.04 64.36 40.12 49.13 65.35 39.55 49.60 64.49 41.54 48.59 64.56 41.48 47.07 2 0 -6.59-999 ?-999 ?-999 ? O2 GOL E 116s mPRO^E 32 63.15 39.53 49.05 62.39 40.09 48.72 63.77 37.28 48.46 63.85 37.63 47.29 63.03 38.15 49.46 61.53 37.88 49.38 3 0 6.69-999 ?-999 ?-999 ? O2 GOL E 116 mVAL^E 33 64.36 36.19 48.93 64.29 36.07 49.92 63.95 34.51 47.26 63.04 33.93 47.86 65.04 35.28 48.05 65.92 34.32 48.85 3 0 6.33-999 ?-999 ?-999 ? O2 GOL E 116 mPRO^E 34 64.02 34.54 45.90 64.75 35.09 45.49 63.01 32.31 45.58 64.04 31.65 45.66 63.04 33.78 45.15 63.52 33.94 43.70 3 0 -5.31-999 ?-999 ?-999 ? O2 GOL E 116s mGLY^E 35 61.82 31.86 45.94 61.10 32.55 45.91 62.07 30.13 47.75 62.09 28.94 48.10 61.60 30.49 46.35-999.99-999.99-999.99 1 0 9.00-999 ?-999 ?-999 ? O2 GOL E 116 mLEU^E 36 62.45 31.12 48.55 62.39 32.03 48.15 62.36 31.92 50.84 63.03 32.89 51.18 62.92 30.85 49.90 64.46 30.78 49.92 3 0 10.47-999 ?-999 ?-999 ? O2 GOL E 116 mGLU^E 37 61.10 31.75 51.23 60.65 30.96 50.81 61.27 32.56 53.46 61.61 31.46 53.92 60.44 32.64 52.19 59.00 32.19 52.46 2 0 11.51-999 ?-999 ?-999 ? O2 GOL E 116 mGLY^E 38 61.64 33.70 54.02 61.32 34.53 53.56 63.96 33.89 55.03 64.76 33.75 55.97 62.47 33.68 55.24-999.99-999.99-999.99 1 0 13.39-999 ?-999 ?-999 ? O2 GOL E 116 mGLN^E 39 64.34 34.15 53.77 63.64 34.02 53.08 65.49 35.86 52.61 64.50 36.02 51.88 65.68 34.59 53.46 66.53 33.55 52.70 2 0 11.54-999 ?-999 ?-999 ? O2 GOL E 116 mVAL^E 40 66.44 36.78 52.76 67.14 36.53 53.44 67.88 38.10 51.40 68.80 37.45 51.88 66.48 38.01 52.00 66.20 39.24 52.87 3 0 9.59-999 ?-999 ?-999 ? O3 GOL E 116 mGLN^E 41 68.03 38.87 50.33 67.19 39.31 50.03 69.34 40.44 49.04 68.31 41.00 48.75 69.32 39.06 49.67 69.54 37.98 48.59 2 0 -7.90-999 ?-999 ?-999 ? O3 GOL E 116s mGLY^E 42 70.51 41.00 48.83 71.30 40.46 49.12 71.97 42.94 48.26 72.99 42.23 48.17 70.60 42.31 48.22-999.99-999.99-999.99 1 0 8.30-999 ?-999 ?-999 ? O3 GOL E 116 mILE^E 43 71.98 44.27 48.40 71.08 44.68 48.53 73.24 46.11 49.45 72.22 46.72 49.78 73.21 45.06 48.35 73.36 45.72 46.94 3 0 11.40-999 ?-999 ?-999 ? O3 GOL E 116 mLYS^E 44 74.42 46.29 50.03 75.14 45.67 49.73 75.44 48.39 50.31 76.46 48.09 49.69 74.62 47.31 51.02 75.31 46.75 52.26 2 0 15.04-999 ?-999 ?-999 ? O3 GOL E 116 mMETE 45 74.94 49.62 50.33 74.07 49.70 50.81 76.01 51.75 50.75 75.14 52.26 51.47 75.63 50.75 49.68 74.76 51.38 48.60 2 0 17.24-999 ?-999 ?-999 ? O3 GOL E 116 mGLU^E 46 77.31 52.01 50.87 77.89 51.53 50.21 78.14 54.28 51.34 78.36 54.44 50.14 77.80 52.92 51.90 79.02 52.31 52.58 2 0 20.70-999 ?-999 ?-999 ? O2 GOL F 116 mGLU^E 47 78.12 55.26 52.22 77.80 54.99 53.13 79.93 56.57 51.32 80.79 55.94 51.90 78.53 56.62 51.89 78.59 57.48 53.16 2 0 19.24-999 ?-999 ?-999 ? O3 GOL J 118 mGLY^E 48 80.16 57.22 50.19 79.37 57.69 49.80 81.67 56.29 48.41 82.68 56.37 47.73 81.50 57.22 49.60-999.99-999.99-999.99 1 0 19.68-999 ?-999 ?-999 ? O2 GOL F 116 mGLY^E 49 80.72 55.38 48.19 79.98 55.36 48.86 81.07 53.04 47.30 80.98 52.26 46.37 80.79 54.50 47.03-999.99-999.99-999.99 1 0 17.86-999 ?-999 ?-999 ? O2 GOL F 116 mVAL^E 50 81.43 52.66 48.52 81.53 53.39 49.20 80.33 50.47 48.78 79.32 50.96 49.32 81.66 51.24 48.79 82.36 50.99 50.13 3 0 20.19-999 ?-999 ?-999 ? C1 GOL E 117 mALA^E 51 80.34 49.28 48.19 81.21 49.04 47.75 79.59 47.04 48.59 80.76 46.70 48.47 79.17 48.42 48.18 78.55 48.37 46.82 2 0 17.42-999 ?-999 ?-999 ? O3 GOL E 116 mSER^E 52 78.64 46.25 49.07 77.74 46.69 49.16 77.60 44.06 49.23 76.51 44.59 49.32 78.88 44.87 49.42 79.39 44.74 50.85 2 0 15.86-999 ?-999 ?-999 ? O3 GOL E 116 mSER^E 53 77.77 42.77 48.97 78.73 42.49 48.95 76.02 41.35 50.03 76.70 41.24 51.04 76.66 41.84 48.74 77.18 40.64 47.96 2 0 12.66-999 ?-999 ?-999 ? O3 GOL E 116 mVAL^E 54 74.71 41.13 50.02 74.26 41.39 49.16 73.41 39.20 50.72 72.54 39.14 49.84 74.01 40.54 51.17 72.91 41.46 51.72 3 0 11.89-999 ?-999 ?-999 ? O3 GOL E 116 mASN^E 55 73.94 38.13 51.29 74.66 38.34 51.95 73.47 36.40 49.51 72.46 35.90 49.00 73.51 36.77 50.99 72.17 36.52 51.68 2 0 11.29-999 ?-999 ?-999 ? O3 GOL E 116 mMETE 56 74.59 36.61 48.81 75.34 37.02 49.33 75.86 35.33 47.08 76.84 35.32 47.78 74.68 36.27 47.40 74.88 37.54 46.55 2 0 9.93-999 ?-999 ?-999 ? O3 GOL E 116 mALA^E 57 75.74 34.62 45.95 74.86 34.77 45.51 77.30 34.06 44.02 78.46 33.85 43.74 76.77 33.70 45.41 76.20 32.27 45.35 2 0 11.76-999 ?-999 ?-999 ? O3 GOL E 116 mTHR^E 58 76.43 34.60 43.16 75.52 34.75 43.55 77.61 36.22 41.65 78.40 36.33 40.70 76.77 34.94 41.78 75.50 35.09 40.89 2 0 10.97-999 ?-999 ?-999 ? O3 GOL E 116 mLEU^E 59 77.36 37.20 42.53 76.64 36.96 43.18 78.64 38.93 43.90 78.05 38.74 44.97 78.07 38.48 42.56 77.13 39.59 42.05 3 0 11.76-999 ?-999 ?-999 ? O3 GOL E 116 mVAL^E 60 79.79 39.58 43.83 80.17 39.63 42.91 80.46 41.63 44.69 81.30 42.10 43.92 80.44 40.14 44.99 81.87 39.58 45.15 3 0 14.50-999 ?-999 ?-999 ? O3 GOL E 116 mTYR^E 61 79.48 42.36 45.20 78.82 41.85 45.74 80.58 44.49 45.70 80.93 44.09 46.81 79.42 43.80 44.96 78.07 44.37 45.39 3 0 14.48-999 ?-999 ?-999 ? O3 GOL E 116 mGLU^E 62 81.21 45.46 45.04 80.86 45.63 44.12 82.15 47.72 45.56 82.69 48.41 46.41 82.32 46.21 45.62 83.64 45.72 45.01 2 0 18.19-999 ?-999 ?-999 ? O3 GOL E 116 mSER^E 63 81.41 48.26 44.59 81.04 47.63 43.92 79.96 50.10 43.83 79.43 49.33 43.04 81.20 49.70 44.59 82.41 50.44 44.04 2 0 16.59-999 ?-999 ?-999 ? C1 GOL E 117 mTRP^E 64 79.50 51.33 44.11 80.02 51.82 44.81 78.57 53.35 43.09 79.34 54.04 43.74 78.33 51.88 43.45 77.10 51.78 44.34 3 0 13.95-999 ?-999 ?-999 ? C1 GOL E 117 mLYS^E 65 77.86 53.80 42.07 77.31 53.10 41.61 76.53 55.47 41.02 75.99 54.63 40.31 77.89 55.19 41.65 78.99 55.41 40.62 2 0 12.07-999 ?-999 ?-999 ? O2 GOL F 116 mGLN^E 66 75.97 56.63 41.31 76.48 57.21 41.95 74.96 58.12 39.74 75.67 59.07 40.05 74.70 57.02 40.74 73.75 57.52 41.82 2 0 8.77-999 ?-999 ?-999 ? O2 GOL F 116 mGLU^E 67 74.39 57.99 38.54 73.90 57.13 38.40 73.13 59.31 36.98 72.66 58.66 36.04 74.52 59.04 37.54 75.55 58.69 36.46 2 0 6.05-999 ?-999 ?-999 ? O2 GOL F 116 mGLY^E 68 72.46 60.27 37.63 72.99 60.71 38.35 70.22 59.54 37.85 70.32 59.18 39.03 71.10 60.64 37.31-999.99-999.99-999.99 1 0 -3.67-999 ?-999 ?-999 ? O2 GOL F 116s mTHR^E 69 69.38 58.98 36.99 69.39 59.39 36.08 69.25 56.52 37.12 68.63 55.47 37.28 68.54 57.85 37.36 67.22 57.82 36.56 2 0 -3.81-999 ?-999 ?-999 ? O2 GOL F 116s mLYS^E 70 70.53 56.53 36.73 70.93 57.44 36.63 72.08 54.94 37.72 72.64 55.84 38.36 71.26 55.28 36.49 72.21 55.42 35.29 2 0 -5.23-999 ?-999 ?-999 ? O2 GOL F 116s mLEU^E 71 72.12 53.66 38.06 71.54 53.08 37.49 73.92 52.18 38.54 73.52 51.19 37.93 72.92 53.15 39.17 72.03 52.42 40.19 3 0 7.93-999 ?-999 ?-999 ? C1 GOL E 117 mILE^E 72 75.20 52.49 38.69 75.35 53.33 39.21 76.90 50.90 39.29 77.43 51.48 40.25 76.28 51.68 38.15 77.37 52.56 37.48 3 0 8.54-999 ?-999 ?-999 ? C1 GOL E 117 mLEU^E 73 76.81 49.57 39.22 76.33 49.24 38.40 78.56 47.96 39.68 78.52 47.52 38.54 77.36 48.70 40.25 76.29 47.73 40.73 3 0 10.96-999 ?-999 ?-999 ? C1 GOL E 117 mTHR^E 74 79.63 47.85 40.46 79.55 48.33 41.34 81.12 46.04 41.09 80.65 46.12 42.23 80.81 47.10 40.04 82.07 47.97 39.85 2 0 13.63-999 ?-999 ?-999 ? C1 GOL E 117 mGLY^E 75 81.90 45.06 40.68 82.20 45.13 39.73 82.85 42.79 40.80 83.33 42.96 39.68 82.29 43.97 41.58-999.99-999.99-999.99 1 0 16.69-999 ?-999 ?-999 ? C1 GOL E 117 mLYS^E 76 82.77 41.61 41.41 82.38 41.65 42.33 82.07 39.44 40.58 81.22 39.28 41.47 83.23 40.38 40.79 84.25 39.65 41.66 2 0 17.13-999 ?-999 ?-999 ? O3 GOL E 116 mSER^E 77 82.06 38.80 39.42 82.80 39.05 38.79 81.67 36.43 39.11 82.69 36.24 38.46 81.03 37.80 39.11 80.42 38.07 37.74 2 0 15.09-999 ?-999 ?-999 ? O3 GOL E 116 mILE^E 78 81.05 35.48 39.81 80.21 35.80 40.26 80.61 33.14 39.19 79.40 33.13 39.39 81.53 34.12 39.94 81.55 33.71 41.42 3 0 15.50-999 ?-999 ?-999 ? C3 GOL D 116 mGLY^E 79 81.20 32.30 38.35 82.19 32.38 38.28 81.19 30.55 36.60 82.11 31.06 35.98 80.40 31.36 37.60-999.99-999.99-999.99 1 0 12.04-999 ?-999 ?-999 ? C3 GOL D 116 mASN^E 80 80.84 29.28 36.49 80.13 29.01 37.14 82.93 28.34 35.49 83.52 28.29 34.42 81.43 28.36 35.52 80.85 28.69 34.14 2 0 10.64-999 ?-999 ?-999 ? C3 GOL D 116 mGLY^E 81 83.54 28.41 36.67 82.93 28.52 37.45 85.74 29.61 36.66 86.96 29.58 36.74 84.97 28.33 36.81-999.99-999.99-999.99 1 0 14.01-999 ?-999 ?-999 ? O3 GOL D 116 mGLN^E 82 85.02 30.71 36.45 84.03 30.55 36.46 85.19 33.00 37.35 84.13 32.86 37.95 85.61 32.03 36.24 85.11 32.59 34.90 2 0 16.08-999 ?-999 ?-999 ? C3 GOL D 116 mTHR^E 83 86.04 33.99 37.60 86.89 33.94 37.07 86.22 36.28 37.77 87.40 36.44 37.50 85.76 35.06 38.55 86.51 34.92 39.87 2 0 18.47-999 ?-999 ?-999 ? C3 GOL D 116 mILE^E 84 85.28 37.13 37.37 84.35 36.91 37.69 84.99 39.53 37.04 83.96 39.50 37.71 85.62 38.26 36.54 85.21 38.03 35.06 3 0 19.99-999 ?-999 ?-999 ? C3 GOL D 116 mGLU^E 85 85.63 40.65 36.73 86.48 40.50 36.23 83.88 42.24 36.23 83.83 41.84 35.07 85.12 41.96 37.09 86.19 43.02 36.83 2 0 17.88-999 ?-999 ?-999 ? C1 GOL E 117 mPHE^E 86 82.86 42.86 36.83 82.99 43.02 37.81 81.29 44.68 36.45 81.69 45.18 37.50 81.65 43.24 36.09 80.45 42.33 36.40 3 0 14.12-999 ?-999 ?-999 ? C1 GOL E 117 mVAL^E 87 80.56 45.33 35.54 80.44 44.81 34.69 78.55 46.51 35.23 78.36 46.13 34.09 79.98 46.65 35.74 80.70 47.74 34.94 3 0 11.06-999 ?-999 ?-999 ? C1 GOL E 117 mASP^E 88 77.56 46.75 36.08 77.87 47.02 36.99 75.51 47.98 35.85 75.81 48.68 36.80 76.15 46.63 35.70 75.37 45.67 36.61 2 0 7.96-999 ?-999 ?-999 ? C1 GOL E 117 mTHR^E 89 74.63 48.34 34.91 74.49 47.67 34.18 72.46 49.33 35.02 71.94 48.56 34.20 73.95 49.62 34.96 74.20 50.44 33.72 2 0 -4.74-999 ?-999 ?-999 ? C1 GOL E 117s mMETE 90 71.78 49.91 36.00 72.34 50.43 36.64 69.68 51.09 36.31 70.34 52.05 36.68 70.34 49.78 36.11 70.02 48.86 37.25 2 0 3.95-999 ?-999 ?-999 ? C3 GOL E 117 mASP^E 91 68.39 51.13 36.01 68.01 50.26 35.67 66.96 52.31 37.52 66.44 51.28 37.97 67.61 52.32 36.16 66.52 52.38 35.12 2 0 -4.83-999 ?-999 ?-999 ? C3 GOL E 117s mILE^E 92 67.03 53.46 38.19 67.56 54.17 37.72 64.97 54.14 39.14 64.79 55.23 38.59 66.38 53.66 39.46 67.13 54.69 40.33 3 0 8.46-999 ?-999 ?-999 ? C3 GOL E 117 mLYS^E 93 63.98 53.31 39.47 64.28 52.46 39.90 61.92 54.35 40.38 61.06 55.21 40.19 62.57 53.62 39.21 61.80 52.33 38.93 2 0 9.61-999 ?-999 ?-999 ? C3 GOL F 117 mARG^E 94 62.35 54.01 41.59 63.06 53.31 41.60 62.85 54.53 43.88 63.58 53.54 43.99 61.80 54.61 42.78 60.53 53.84 43.20 2 0 11.58-999 ?-999 ?-999 ? C3 GOL F 117 mLEU^E 95 62.90 55.59 44.69 62.25 56.31 44.45 63.16 56.51 46.92 62.92 57.71 46.74 63.82 55.69 45.82 65.13 56.33 45.37 3 0 13.59-999 ?-999 ?-999 ? O2 GOL F 116 mTHR^E 96 62.83 55.86 48.03 63.05 54.89 48.02 63.00 56.21 50.39 64.06 55.58 50.32 62.19 56.54 49.15 60.73 56.05 49.36 2 0 16.64-999 ?-999 ?-999 ? O1 GOL J 117 mALA^E 97 62.50 56.65 51.54 61.65 57.18 51.45 63.27 54.87 53.04 64.24 54.42 53.63 63.14 56.38 52.81 62.36 57.02 53.93 2 0 14.49-999 ?-999 ?-999 ? O3 SO4 K 2 mASP^E 98 62.33 54.08 52.56 61.60 54.53 52.05 62.24 51.73 51.61 62.15 50.52 51.79 62.42 52.64 52.81 61.47 52.25 53.94 2 0 17.05-999 ?-999 ?-999 ? O3 SO4 K 2 mSER^E 99 62.22 52.29 50.40 62.33 53.28 50.40 62.99 51.93 48.08 63.20 53.13 47.88 62.05 51.48 49.19 60.60 51.55 48.70 2 0 14.54-999 ?-999 ?-999 ? O2 GOL E 116 mLEU^E 100 63.56 50.96 47.37 63.32 50.04 47.70 63.97 50.22 45.15 64.01 49.01 45.38 64.45 51.19 46.22 65.92 50.89 46.52 3 0 13.16-999 ?-999 ?-999 ? O2 GOL E 116 mVAL^E 101 63.49 50.72 44.02 63.45 51.72 43.98 64.00 50.06 41.76 64.21 51.21 41.33 63.06 49.83 42.94 61.60 50.08 42.53 3 0 10.82-999 ?-999 ?-999 ? C1 GOL E 116 mLEU^E 102 64.57 48.98 41.25 64.32 48.13 41.70 64.91 48.25 38.95 64.09 47.33 39.12 65.48 49.05 40.12 66.85 48.46 40.50 3 0 8.08-999 ?-999 ?-999 ? C3 GOL E 117 mASP^E 103 65.32 48.64 37.74 65.89 49.46 37.74 66.21 47.41 35.86 67.13 48.17 35.59 64.95 47.91 36.55 64.13 48.76 35.58 2 0 -5.08-999 ?-999 ?-999 ? O3 GOL E 117s mASN^E 104 66.25 46.11 35.61 65.46 45.60 35.94 66.80 44.79 33.67 66.32 43.67 33.76 67.35 45.49 34.91 68.05 44.51 35.83 2 0 3.97-999 ?-999 ?-999 ? O3 GOL E 117 mGLN^E 105 66.88 45.48 32.53 67.30 46.38 32.66 64.97 44.52 31.26 64.63 43.51 30.65 66.41 44.99 31.24 67.37 43.94 30.67 2 0 -3.64-999 ?-999 ?-999 ? O3 GOL E 117s mGLY^E 106 64.12 45.27 31.96 64.54 46.06 32.41 62.30 44.08 33.23 61.11 43.79 33.39 62.71 44.94 32.05-999.99-999.99-999.99 1 0 5.86-999 ?-999 ?-999 ? O3 GOL E 117 mMETE 107 63.28 43.61 34.01 64.20 43.81 33.68 63.08 43.88 36.35 64.13 44.50 36.53 62.98 42.87 35.24 63.98 41.74 35.51 2 0 6.41-999 ?-999 ?-999 ? C1 GOL E 116 mGLU^E 108 62.00 44.01 37.11 61.24 43.42 36.85 62.45 44.26 39.51 62.03 43.14 39.83 61.97 44.94 38.22 60.54 45.46 38.39 2 0 6.26-999 ?-999 ?-999 ? C1 GOL E 116 mILE^E 109 63.34 44.93 40.24 63.62 45.81 39.85 63.36 45.37 42.59 63.66 46.56 42.55 63.85 44.42 41.50 65.37 44.37 41.52 3 0 5.26-999 ?-999 ?-999 ? C1 GOL E 116 mARG^E 110 62.59 44.85 43.54 62.43 43.87 43.44 62.76 45.40 45.93 62.71 44.28 46.48 62.04 45.67 44.62 60.55 45.41 44.77 2 0 7.54-999 ?-999 ?-999 ? O2 GOL E 116 mTYR^E 111 63.46 46.41 46.43 63.44 47.24 45.88 63.55 47.10 48.79 63.05 48.18 48.53 64.20 46.28 47.67 65.60 46.84 47.51 3 0 9.18-999 ?-999 ?-999 ? O2 GOL E 116 mALA^E 112 63.62 46.58 50.01 63.98 45.64 50.03 64.48 47.60 51.99 65.43 46.79 51.96 63.21 47.30 51.22 62.24 46.49 52.05 2 0 12.17-999 ?-999 ?-999 ? O2 GOL E 116 mLYS^E 113 64.52 48.73 52.69 63.69 49.28 52.66 65.73 48.33 54.74 64.71 48.28 55.43 65.71 49.12 53.44 65.74 50.63 53.72 2 0 15.16-999 ?-999 ?-999 ? O2 GOL E 116 mGLN^E 114 66.87 47.73 55.08 67.62 47.86 54.43 67.06 47.86 57.55 67.85 48.81 57.60 66.99 46.96 56.33 68.19 46.03 56.33 2 0 16.30-999 ?-999 ?-999 ? O2 GOL E 116 mLYS^E 115 66.23 47.53 58.54 65.67 46.72 58.36 67.46 48.14 60.59 68.25 47.21 60.39 66.17 48.29 59.79 64.96 47.83 60.62 2 0 17.27-999 ?-999 ?-999 ? O3 SO4 K 2 mGLY^F 0 61.23 81.43 23.91 61.03 82.09 23.19 62.96 79.92 24.86 63.52 79.94 23.76 61.54 80.44 25.00-999.99-999.99-999.99 1 0 -3.39-999 ?-999 ?-999 ? O3 GOL F 118s mALA^F 23 63.54 79.46 25.97 62.98 79.51 26.79 64.90 77.61 25.22 63.94 76.87 25.26 64.89 78.95 25.94 65.42 78.78 27.35 2 0 -3.93-999 ?-999 ?-999 ? O3 GOL F 118s mSER^F 24 66.01 77.32 24.55 66.70 78.04 24.57 66.89 75.09 24.75 67.71 75.48 25.60 66.17 76.06 23.84 66.99 76.28 22.56 2 0 5.38-999 ?-999 ?-999 ? O3 GOL F 118 mILE^F 25 66.58 73.82 24.60 65.84 73.65 23.94 68.68 72.48 24.73 69.48 71.77 25.34 67.28 72.79 25.33 66.41 71.54 25.40 3 0 7.40-999 ?-999 ?-999 ? O3 GOL F 118 mVAL^F 26 69.00 73.01 23.56 68.29 73.56 23.12 71.38 73.42 23.85 71.31 74.61 24.14 70.31 72.76 22.98 70.40 73.29 21.53 3 0 10.42-999 ?-999 ?-999 ? O3 GOL F 118 mGLY^F 27 72.36 72.62 24.28 72.27 71.67 23.99 74.02 71.97 25.94 73.60 70.82 25.79 73.46 73.10 25.11-999.99-999.99-999.99 1 0 12.80-999 ?-999 ?-999 ? O3 GOL F 118 mSER^F 28 74.98 72.31 26.81 75.22 73.28 26.77 75.00 71.54 29.10 75.03 72.63 29.66 75.61 71.35 27.71 77.12 71.58 27.76 2 0 12.17-999 ?-999 ?-999 ? O3 GOL F 116 mTRP^F 29 74.44 70.45 29.63 74.53 69.63 29.07 74.52 69.57 31.88 74.65 68.36 31.64 73.76 70.46 30.92 72.36 69.90 30.72 3 0 9.34-999 ?-999 ?-999 ? O3 GOL F 116 mVAL^F 30 74.96 70.16 32.98 74.65 71.11 33.08 75.45 69.75 35.40 74.73 70.70 35.72 75.81 69.47 33.95 77.29 69.86 33.77 3 0 9.20-999 ?-999 ?-999 ? O3 GOL F 116 mGLU^F 31 75.96 68.88 36.27 76.46 68.13 35.84 77.14 68.59 38.34 77.91 67.90 37.69 75.81 69.00 37.72 74.71 68.05 38.20 2 0 9.71-999 ?-999 ?-999 ? O3 GOL F 116 mPRO^F 32 77.41 69.00 39.60 76.74 69.59 40.05 78.66 67.03 40.35 77.61 66.40 40.44 78.64 68.56 40.21 78.62 69.22 41.59 3 0 10.21-999 ?-999 ?-999 ? O1 SO4 J 12 mVAL^F 33 79.85 66.47 40.30 80.59 67.12 40.11 80.14 64.84 42.02 81.03 65.40 42.67 80.08 65.04 40.49 81.43 64.63 39.89 3 0 12.50-999 ?-999 ?-999 ? O3 GOL F 116 mPRO^F 34 79.17 64.11 42.61 78.46 63.75 42.00 80.47 63.20 44.50 80.84 62.17 43.94 79.19 63.88 44.06 77.99 62.95 44.29 3 0 13.95-999 ?-999 ?-999 ? O1 SO4 J 12 mGLY^F 35 81.17 63.80 45.46 80.77 64.66 45.78 83.69 63.85 45.37 84.76 63.72 45.97 82.43 63.25 45.97-999.99-999.99-999.99 1 0 15.11-999 ?-999 ?-999 ? O1 SO4 J 12 mLEU^F 36 83.58 64.46 44.20 82.66 64.43 43.80 84.38 66.57 43.31 83.63 66.89 42.37 84.72 65.12 43.55 85.09 64.44 42.23 3 0 14.10-999 ?-999 ?-999 ? O1 SO4 J 12 mGLU^F 37 84.91 67.44 44.17 85.45 67.01 44.88 85.38 69.40 42.79 86.43 68.88 42.37 84.71 68.89 44.07 85.31 69.60 45.30 2 0 10.79-999 ?-999 ?-999 ? O1 SO4 J 12 mGLY^F 38 84.74 70.40 42.17 83.89 70.69 42.61 85.00 70.22 39.66 85.35 70.69 38.58 85.26 71.00 40.94-999.99-999.99-999.99 1 0 9.84-999 ?-999 ?-999 ? O2 SO4 J 12 mGLN^F 39 84.40 69.04 39.78 84.17 68.79 40.72 82.65 68.25 38.36 81.87 68.31 39.30 84.12 68.19 38.63 84.46 66.74 38.96 2 0 12.53-999 ?-999 ?-999 ? O1 SO4 J 12 mVAL^F 40 82.27 68.24 37.08 83.02 68.25 36.42 80.63 67.03 35.78 81.57 66.49 35.20 80.87 68.21 36.71 80.40 69.52 36.04 3 0 12.57-999 ?-999 ?-999 ? O1 SO4 J 12 mGLN^F 41 79.38 66.62 35.67 78.74 67.13 36.25 77.61 65.86 34.23 76.81 66.58 34.84 78.98 65.54 34.80 78.91 64.22 35.57 2 0 9.64-999 ?-999 ?-999 ? O3 GOL F 116 mGLY^F 42 77.32 65.32 33.06 78.02 64.72 32.66 75.96 65.16 31.02 76.61 64.19 30.62 76.05 65.61 32.45-999.99-999.99-999.99 1 0 7.02-999 ?-999 ?-999 ? O3 GOL F 116 mILE^F 43 75.13 65.88 30.27 74.73 66.66 30.75 74.83 66.84 28.02 74.27 67.88 28.40 74.81 65.58 28.89 73.40 64.93 28.79 3 0 7.54-999 ?-999 ?-999 ? O3 GOL F 116 mLYS^F 44 75.47 66.73 26.86 75.92 65.84 26.76 74.51 67.40 24.74 74.57 66.29 24.21 75.52 67.77 25.84 76.95 67.86 25.28 2 0 11.03-999 ?-999 ?-999 ? O3 GOL F 116 mMETF 45 73.59 68.31 24.43 73.67 69.15 24.96 72.78 69.13 22.28 72.74 70.34 22.51 72.58 68.11 23.40 71.18 68.22 24.01 2 0 12.06-999 ?-999 ?-999 ? O3 GOL F 116 mGLU^F 46 73.00 68.62 21.07 72.96 67.62 21.03 72.13 69.52 18.92 71.28 68.63 18.88 73.29 69.45 19.92 74.52 68.87 19.18 2 0 15.46-999 ?-999 ?-999 ? O3 GOL F 118 mGLU^F 47 72.13 70.59 18.12 72.82 71.28 18.35 71.46 69.48 16.17 72.60 69.07 16.02 71.20 70.72 17.02 71.50 71.95 16.16 2 0 14.80-999 ?-999 ?-999 ? O3 GOL F 118 mGLY^F 48 70.39 68.88 15.65 69.52 69.33 15.85 70.17 66.43 15.61 70.02 65.35 15.02 70.50 67.69 14.84-999.99-999.99-999.99 1 0 13.47-999 ?-999 ?-999 ? O2 GOL F 20 mGLY^F 49 70.08 66.57 16.93 70.31 67.48 17.26 70.76 64.63 18.44 70.45 63.73 19.19 69.67 65.47 17.80-999.99-999.99-999.99 1 0 10.53-999 ?-999 ?-999 ? O2 GOL F 20 mVAL^F 50 72.03 64.92 18.16 72.16 65.67 17.50 73.23 64.61 20.24 73.16 65.81 20.55 73.12 64.19 18.78 74.48 64.44 18.09 3 0 11.88-999 ?-999 ?-999 ? O3 GOL F 20 mALA^F 51 73.38 63.63 21.13 73.32 62.72 20.72 74.90 63.14 22.89 75.23 62.13 22.27 73.62 63.86 22.55 72.48 63.30 23.41 2 0 10.66-999 ?-999 ?-999 ? O1 GOL F 116 mSER^F 52 75.66 63.67 23.83 75.34 64.55 24.20 77.08 63.18 25.76 76.63 64.17 26.35 76.86 62.99 24.26 78.06 63.43 23.45 2 0 11.00-999 ?-999 ?-999 ? O1 GOL F 116 mSER^F 53 77.76 62.20 26.35 78.05 61.48 25.72 79.15 63.17 28.10 80.16 63.25 27.39 78.06 62.19 27.77 78.55 60.80 28.21 2 0 10.06-999 ?-999 ?-999 ? O3 GOL F 116 mVAL^F 54 78.95 63.91 29.19 78.06 63.79 29.63 80.50 64.18 31.00 79.79 64.16 32.01 79.98 64.81 29.70 79.44 66.24 29.99 3 0 11.08-999 ?-999 ?-999 ? O3 GOL F 116 mASN^F 55 81.71 63.66 30.95 82.11 63.70 30.03 81.64 61.96 32.79 81.39 62.01 33.98 82.41 63.10 32.10 82.77 64.21 33.09 2 0 12.60-999 ?-999 ?-999 ? O3 GOL F 116 mMETF 56 81.25 60.96 32.01 81.42 61.12 31.03 81.23 58.59 31.75 81.15 58.56 30.51 80.62 59.75 32.53 79.11 59.81 32.41 2 0 11.07-999 ?-999 ?-999 ? O3 GOL F 116 mALA^F 57 81.87 57.66 32.45 81.82 57.77 33.44 81.69 55.45 31.27 81.82 55.01 30.11 82.59 56.57 31.78 83.68 55.99 32.70 2 0 12.77-999 ?-999 ?-999 ? O1 GOL E 117 mTHR^F 58 80.80 54.97 32.12 80.76 55.45 32.99 78.84 54.17 30.76 78.51 53.34 29.92 79.97 53.84 31.75 79.46 53.13 33.02 2 0 9.45-999 ?-999 ?-999 ? O1 GOL E 117 mLEU^F 59 78.28 55.38 30.83 78.69 55.97 31.53 77.64 56.53 28.75 78.36 57.53 28.85 77.19 55.79 29.98 76.25 56.74 30.72 3 0 7.66-999 ?-999 ?-999 ? O1 GOL E 117 mVAL^F 60 77.16 56.07 27.61 76.58 55.26 27.70 76.16 57.19 25.71 75.46 56.42 25.05 77.45 56.68 26.33 78.13 55.66 25.40 3 0 9.58-999 ?-999 ?-999 ? O1 GOL E 117 mTYR^F 61 75.84 58.47 25.93 76.44 58.98 26.55 74.93 59.19 23.80 76.07 59.34 23.38 74.67 59.05 25.30 74.20 60.38 25.96 3 0 -7.95-999 ?-999 ?-999 ? O1 GOL F 116s mGLU^F 62 73.85 59.10 23.03 73.00 58.99 23.54 72.86 60.08 20.96 73.16 60.73 19.96 73.89 59.15 21.58 73.74 57.73 21.03 2 0 9.95-999 ?-999 ?-999 ? O3 GOL F 20 mSER^F 63 71.66 60.18 21.52 71.50 59.60 22.32 69.69 61.64 21.96 69.47 61.06 23.04 70.68 61.09 20.96 69.88 60.38 19.85 2 0 8.07-999 ?-999 ?-999 ? O3 GOL F 20 mTRP^F 64 69.07 62.75 21.56 69.40 63.09 20.68 66.89 63.82 21.36 67.15 64.10 20.20 68.00 63.40 22.33 68.51 64.61 23.14 3 0 8.15-999 ?-999 ?-999 ? O2 GOL F 20 mLYS^F 65 65.65 63.82 21.86 65.61 63.50 22.81 63.54 64.89 22.14 63.43 64.40 23.27 64.46 64.24 21.12 63.74 63.03 20.48 2 0 -6.63-999 ?-999 ?-999 ? O2 GOL F 20s mGLN^F 66 62.89 65.98 21.76 63.12 66.29 20.84 60.58 66.63 21.88 60.48 67.15 20.78 61.93 66.65 22.62 62.36 68.08 22.94 2 0 8.46-999 ?-999 ?-999 ? O1 GOL G 116 mGLU^F 67 59.58 66.02 22.51 59.83 65.63 23.39 57.35 66.59 23.00 57.18 66.07 24.10 58.23 65.93 21.96 57.85 64.46 21.75 2 0 6.03-999 ?-999 ?-999 ? O1 GOL G 116 mGLY^F 68 56.82 67.76 22.68 56.96 68.05 21.73 57.08 68.97 24.73 58.12 69.54 24.41 56.09 68.55 23.66-999.99-999.99-999.99 1 0 -3.63-999 ?-999 ?-999 ? O1 GOL G 116s mTHR^F 69 56.77 68.66 25.98 55.86 68.24 26.09 58.27 67.58 27.60 58.71 67.49 28.74 57.69 68.90 27.09 56.99 69.61 28.22 2 0 -3.79-999 ?-999 ?-999 ? O1 GOL G 116s mLYS^F 70 58.23 66.56 26.76 57.77 66.75 25.90 60.20 65.21 26.42 60.36 65.63 25.27 58.81 65.27 27.09 57.90 64.16 26.59 2 0 -4.76-999 ?-999 ?-999 ? O1 GOL G 116s mLEU^F 71 61.20 64.74 27.16 60.95 64.52 28.11 62.83 63.07 26.58 62.58 62.36 27.55 62.55 64.55 26.64 63.60 65.21 27.53 3 0 7.62-999 ?-999 ?-999 ? O2 GOL F 117 mILE^F 72 63.33 62.61 25.44 63.46 63.31 24.74 65.16 61.15 24.94 65.62 61.84 24.04 63.65 61.21 25.23 62.90 60.58 24.01 3 0 6.47-999 ?-999 ?-999 ? O2 GOL F 20 mLEU^F 73 65.91 60.37 25.73 65.39 59.90 26.44 67.73 58.79 25.25 67.15 57.87 25.84 67.38 60.24 25.56 68.12 60.64 26.85 3 0 5.66-999 ?-999 ?-999 ? O1 GOL F 116 mTHR^F 74 68.65 58.58 24.31 69.01 59.40 23.87 70.59 57.14 24.07 71.29 58.14 23.98 69.08 57.22 23.98 68.61 56.77 22.55 2 0 6.33-999 ?-999 ?-999 ? O3 GOL F 20 mGLY^F 75 71.08 55.92 24.26 70.39 55.20 24.33 72.75 54.23 24.68 71.88 53.40 24.49 72.51 55.68 24.34-999.99-999.99-999.99 1 0 8.02-999 ?-999 ?-999 ? O1 GOL E 117 mLYS^F 76 73.95 53.92 25.18 74.59 54.69 25.24 75.07 52.61 26.88 75.71 53.61 27.20 74.27 52.59 25.58 75.01 51.85 24.47 2 0 6.61-999 ?-999 ?-999 ? O1 GOL E 117 mSER^F 77 74.96 51.53 27.64 74.33 50.83 27.29 76.72 50.31 28.58 76.35 49.30 28.00 75.73 51.41 28.86 74.82 51.06 30.03 2 0 5.46-999 ?-999 ?-999 ? O1 GOL E 117 mILE^F 78 77.97 50.54 29.00 78.05 51.41 29.49 79.45 48.85 30.03 79.61 49.42 31.10 79.11 49.65 28.78 80.41 50.47 28.46 3 0 8.92-999 ?-999 ?-999 ? O1 GOL E 117 mGLY^F 79 79.55 47.53 29.89 79.31 47.21 28.97 81.20 45.95 30.41 81.50 46.12 29.22 79.97 46.64 30.97-999.99-999.99-999.99 1 0 10.47-999 ?-999 ?-999 ? C1 GOL E 117 mASN^F 80 81.95 45.21 31.22 81.65 45.19 32.17 82.66 43.65 29.47 83.25 43.74 28.39 83.11 44.49 30.67 83.81 43.64 31.72 2 0 14.24-999 ?-999 ?-999 ? C1 GOL E 117 mGLY^F 81 81.59 42.88 29.66 81.24 42.88 30.59 80.19 42.98 27.61 80.73 43.84 26.90 81.01 42.11 28.57-999.99-999.99-999.99 1 0 14.12-999 ?-999 ?-999 ? C1 GOL E 117 mGLN^F 82 78.87 42.81 27.66 78.54 42.23 28.40 77.60 44.89 26.87 77.25 45.32 27.99 78.00 43.44 26.68 76.69 42.64 26.62 2 0 11.83-999 ?-999 ?-999 ? C1 GOL E 117 mTHR^F 83 77.67 45.68 25.78 78.09 45.24 24.99 75.70 46.91 25.42 75.36 46.09 24.57 77.17 47.05 25.80 77.92 48.00 24.83 2 0 9.57-999 ?-999 ?-999 ? O1 GOL E 117 mILE^F 84 74.82 47.67 26.06 75.23 48.33 26.68 72.71 48.88 25.64 72.86 49.76 26.48 73.38 47.55 25.84 72.70 46.91 27.07 3 0 7.25-999 ?-999 ?-999 ? O1 GOL E 117 mGLU^F 85 71.97 49.02 24.54 71.95 48.22 23.94 70.10 50.45 25.26 69.53 49.49 25.77 71.24 50.24 24.27 70.66 50.24 22.85 2 0 6.33-999 ?-999 ?-999 ? O2 GOL C 119 mPHE^F 86 69.78 51.71 25.53 70.37 52.38 25.08 67.96 53.29 25.79 68.53 54.05 24.99 68.68 52.08 26.38 69.17 52.44 27.80 3 0 -4.83-999 ?-999 ?-999 ? O2 GOL E 117s mVAL^F 87 66.72 53.47 26.23 66.40 52.74 26.83 65.31 55.10 27.19 64.71 54.31 27.92 65.90 54.62 25.88 64.77 54.25 24.90 3 0 6.14-999 ?-999 ?-999 ? O2 GOL C 119 mASP^F 88 65.52 56.35 27.55 66.11 56.88 26.93 63.98 58.04 28.35 64.29 58.83 27.46 64.92 56.88 28.75 65.99 57.47 29.67 2 0 -5.06-999 ?-999 ?-999 ? O1 GOL F 116s mTHR^F 89 62.86 58.14 29.06 62.75 57.43 29.76 61.69 59.97 30.11 61.69 59.39 31.20 61.88 59.19 28.83 60.52 58.61 28.40 2 0 -4.29-999 ?-999 ?-999 ? O2 GOL F 117s mMETF 90 61.52 61.29 30.01 61.56 61.66 29.08 60.54 63.37 30.87 60.40 63.73 29.71 61.30 62.10 31.20 62.66 62.40 31.83 2 0 3.73-999 ?-999 ?-999 ? O3 GOL F 117 mASP^F 91 60.03 64.02 31.89 60.18 63.59 32.78 60.24 66.46 31.99 60.96 66.46 32.98 59.33 65.28 31.69 58.07 65.31 32.55 2 0 -4.86-999 ?-999 ?-999 ? O3 GOL F 117s mILE^F 92 60.22 67.44 31.10 59.67 67.25 30.30 60.07 69.56 32.20 58.96 69.96 31.81 60.95 68.69 31.31 61.23 69.40 29.97 3 0 8.17-999 ?-999 ?-999 ? O3 GOL F 119 mLYS^F 93 60.56 69.89 33.39 61.47 69.52 33.57 60.16 72.19 34.33 59.35 73.01 34.69 59.81 70.70 34.34 60.01 70.17 35.74 2 0 6.33-999 ?-999 ?-999 ? O3 GOL F 119 mARG^F 94 61.41 72.50 34.00 61.99 71.70 33.82 62.99 73.89 32.84 63.80 72.96 32.78 61.91 73.88 33.90 62.49 74.34 35.22 2 0 -3.47-999 ?-999 ?-999 ? O3 GOL F 119s mLEU^F 95 62.99 74.93 32.02 62.25 75.58 32.18 64.11 76.60 30.80 63.16 77.28 30.36 63.96 75.11 30.98 63.49 74.47 29.67 3 0 -4.17-999 ?-999 ?-999 ? O3 GOL F 119s mTHR^F 96 65.29 77.10 31.18 65.91 76.42 31.57 67.01 78.59 30.37 67.59 77.58 29.99 65.64 78.50 31.05 65.71 79.21 32.43 2 0 -4.83-999 ?-999 ?-999 ? O2 SO4 F 3s mALA^F 97 67.52 79.81 30.19 66.94 80.55 30.51 69.94 79.32 30.42 70.98 78.96 29.89 68.84 79.98 29.59 69.16 81.50 29.42 2 0 5.79-999 ?-999 ?-999 ? O2 SO4 F 3 mASP^F 98 69.69 79.11 31.70 68.75 79.35 31.97 70.32 77.30 33.38 71.18 76.72 34.03 70.69 78.58 32.63 70.97 79.67 33.66 2 0 4.47-999 ?-999 ?-999 ? O2 SO4 F 3 mSER^F 99 69.05 76.88 33.33 68.46 77.40 32.71 67.72 74.77 33.33 66.95 75.17 32.44 68.59 75.74 34.11 67.78 76.24 35.29 2 0 -4.77-999 ?-999 ?-999 ? O2 SO4 F 3s mLEU^F 100 67.86 73.50 33.69 68.57 73.35 34.37 66.70 71.49 34.28 67.59 70.94 34.92 67.06 72.42 33.13 67.83 71.65 32.06 3 0 7.52-999 ?-999 ?-999 ? O3 SO4 F 3 mVAL^F 101 65.42 71.32 34.54 64.80 71.85 33.96 64.16 69.33 34.90 63.23 69.64 34.14 64.96 70.42 35.60 64.12 71.13 36.66 3 0 8.32-999 ?-999 ?-999 ? O3 GOL F 119 mLEU^F 102 64.51 68.08 35.17 65.27 68.00 35.83 63.28 66.01 35.62 63.81 65.90 36.73 63.86 66.93 34.57 64.88 66.15 33.76 3 0 7.32-999 ?-999 ?-999 ? C3 GOL F 116 mASP^F 103 62.18 65.34 35.27 61.84 65.56 34.36 61.30 63.07 35.38 60.52 63.03 34.44 61.56 64.37 36.14 60.25 64.87 36.73 2 0 -5.47-999 ?-999 ?-999 ? O3 GOL F 117s mASN^F 104 61.95 62.00 35.84 62.57 62.19 36.60 60.90 59.84 36.23 61.41 59.20 37.14 61.75 60.66 35.27 63.11 60.02 35.00 2 0 3.76-999 ?-999 ?-999 ? O3 GOL F 117 mGLN^F 105 59.59 59.91 36.03 59.35 60.50 35.26 58.78 59.35 38.37 58.58 58.39 39.11 58.59 59.20 36.85 58.55 57.72 36.46 2 0 -3.85-999 ?-999 ?-999 ? O3 GOL F 117s mGLY^F 106 59.13 60.55 38.81 59.21 61.24 38.09 60.80 61.17 40.61 61.04 61.80 41.63 59.36 60.82 40.23-999.99-999.99-999.99 1 0 6.95-999 ?-999 ?-999 ? O3 GOL F 117 mMETF 107 61.77 60.72 39.81 61.45 60.16 39.05 63.51 62.36 39.44 63.41 62.50 38.22 63.18 61.03 40.08 64.13 59.95 39.53 2 0 8.20-999 ?-999 ?-999 ? O3 GOL F 117 mGLU^F 108 63.90 63.32 40.26 63.92 63.03 41.21 65.75 64.90 39.51 66.58 64.58 40.36 64.26 64.67 39.79 63.81 65.67 40.85 2 0 8.50-999 ?-999 ?-999 ? C3 GOL F 116 mILE^F 109 66.11 65.46 38.35 65.35 65.60 37.72 67.54 67.29 37.75 66.74 67.75 36.94 67.50 65.82 38.08 68.16 65.08 36.86 3 0 6.07-999 ?-999 ?-999 ? O3 GOL F 116 mARG^F 110 68.46 68.03 38.37 69.04 67.54 39.02 69.96 69.72 37.45 70.99 69.37 38.01 68.59 69.45 38.10 68.46 70.26 39.39 2 0 8.43-999 ?-999 ?-999 ? O3 GOL F 116 mTYR^F 111 69.95 70.34 36.28 69.04 70.55 35.92 71.34 72.15 35.40 70.34 72.89 35.26 71.18 70.67 35.58 71.22 70.05 34.19 3 0 -8.58-999 ?-999 ?-999 ? O3 GOL F 116s mALA^F 112 72.59 72.59 35.36 73.28 71.88 35.53 73.57 74.02 33.73 74.27 73.09 33.34 72.94 73.97 35.11 73.92 74.49 36.16 2 0 8.33-999 ?-999 ?-999 ? O2 SO4 F 3 mLYS^F 113 73.35 75.10 32.98 72.77 75.79 33.42 75.39 75.64 31.69 75.75 76.62 32.33 73.91 75.22 31.64 73.14 76.25 30.82 2 0 8.93-999 ?-999 ?-999 ? O2 SO4 F 3 mGLN^F 114 76.22 74.90 30.98 75.75 74.13 30.53 77.87 75.76 29.46 77.64 75.10 28.44 77.65 75.14 30.85 78.39 73.81 31.06 2 0 12.22-999 ?-999 ?-999 ? O2 SO4 F 3 mLYS^F 115 78.27 77.03 29.42 78.35 77.43 30.33 80.07 78.04 28.04 80.61 78.86 28.76 78.56 77.76 28.17 77.82 79.11 28.16 2 0 13.40-999 ?-999 ?-999 ? O2 SO4 F 3 mGLY^G 0 34.36 82.80 20.50 33.39 82.73 20.73 36.22 81.84 19.17 35.37 81.11 18.63 35.81 82.90 20.16-999.99-999.99-999.99 1 0 11.38-999 ?-999 ?-999 ? O2 SO4 G 19 mALA^G 23 37.52 81.75 18.90 38.08 82.43 19.38 37.93 79.36 18.61 38.00 79.20 19.82 38.06 80.75 17.99 39.51 81.05 17.68 2 0 9.42-999 ?-999 ?-999 ? O2 SO4 G 19 mSER^G 24 37.73 78.36 17.77 37.66 78.64 16.82 39.01 76.34 18.38 39.90 76.60 17.57 37.63 76.97 18.24 36.80 76.15 17.24 2 0 11.92-999 ?-999 ?-999 ? O2 SO4 G 19 mILE^G 25 39.18 75.49 19.39 38.39 75.41 20.01 40.56 73.57 18.61 41.62 72.95 18.54 40.42 74.75 19.58 40.56 74.25 21.04 3 0 12.15-999 ?-999 ?-999 ? O2 SO4 G 19 mVAL^G 26 39.50 73.25 17.87 38.70 73.82 18.03 40.39 72.50 15.73 40.23 73.56 15.11 39.52 72.15 16.91 38.09 71.82 16.41 3 0 14.46-999 ?-999 ?-999 ? O2 SO4 G 19 mGLY^G 27 41.33 71.60 15.42 41.33 70.80 16.02 43.60 71.11 14.61 43.76 70.44 15.65 42.26 71.79 14.32-999.99-999.99-999.99 1 0 13.88-999 ?-999 ?-999 ? O2 SO4 G 19 mSER^G 28 44.55 71.26 13.69 44.25 71.76 12.88 46.84 71.87 14.29 46.94 72.89 13.61 45.91 70.74 13.88 46.42 70.07 12.61 2 0 14.37-999 ?-999 ?-999 ? O2 SO4 G 19 mTRP^G 29 47.52 71.66 15.40 47.40 70.75 15.78 49.78 72.13 16.06 50.02 71.06 16.61 48.37 72.66 16.01 47.88 72.88 17.43 3 0 12.31-999 ?-999 ?-999 ? C3 GOL G 116 mVAL^G 30 50.72 72.89 15.49 50.40 73.78 15.16 53.13 73.47 15.80 52.87 74.68 15.75 52.09 72.42 15.41 52.43 71.92 13.97 3 0 11.77-999 ?-999 ?-999 ? C1 GOL G 116 mGLU^G 31 54.30 72.97 16.17 54.32 71.97 16.20 56.67 73.23 15.77 56.64 72.07 15.34 55.46 73.81 16.50 55.78 73.76 18.00 2 0 11.39-999 ?-999 ?-999 ? O2 GOL F 118 mPRO^G 32 57.74 74.01 15.66 57.63 74.95 15.97 59.52 72.34 16.02 59.33 72.40 17.24 58.98 73.44 15.12 59.93 74.64 15.10 3 0 11.74-999 ?-999 ?-999 ? O3 GOL F 118 mVAL^G 33 60.16 71.34 15.43 60.23 71.42 14.44 62.05 70.66 16.76 62.97 71.02 16.01 60.71 70.22 16.18 60.90 68.98 15.29 3 0 12.05-999 ?-999 ?-999 ? O3 GOL F 118 mPRO^G 34 62.15 70.68 18.11 61.34 70.42 18.63 64.63 70.26 18.18 64.57 69.03 18.13 63.44 71.08 18.69 63.21 70.88 20.20 3 0 9.74-999 ?-999 ?-999 ? O3 GOL F 118 mGLY^G 35 65.69 70.95 17.81 65.60 71.94 17.92 66.76 69.85 15.84 67.72 69.28 15.29 66.88 70.31 17.29-999.99-999.99-999.99 1 0 12.39-999 ?-999 ?-999 ? O3 GOL F 118 mLEU^G 36 65.62 70.10 15.19 64.94 70.61 15.71 64.75 70.69 12.98 63.52 70.68 12.82 65.46 69.62 13.81 64.71 68.30 13.83 3 0 13.30-999 ?-999 ?-999 ? O2 GOL F 20 mGLU^G 37 65.56 71.63 12.49 66.51 71.51 12.75 64.31 72.22 10.43 64.75 71.29 9.76 65.08 72.72 11.64 66.27 73.58 11.16 2 0 15.47-999 ?-999 ?-999 ? O3 GOL F 118 mGLY^G 38 63.14 72.82 10.21 62.87 73.47 10.91 61.21 71.51 9.18 60.47 71.29 8.23 62.33 72.53 9.03-999.99-999.99-999.99 1 0 17.60-999 ?-999 ?-999 ? O3 GOL F 118 mGLN^G 39 61.08 70.89 10.36 61.75 71.17 11.04 59.13 70.38 11.70 59.54 71.17 12.53 60.04 69.89 10.59 60.67 68.57 11.02 2 0 15.08-999 ?-999 ?-999 ? O2 GOL F 20 mVAL^G 40 57.91 69.86 11.72 57.71 69.19 11.01 56.39 69.07 13.47 56.39 67.94 12.96 56.96 70.26 12.72 55.79 71.09 12.09 3 0 14.15-999 ?-999 ?-999 ? C1 GOL G 116 mGLN^G 41 55.87 69.35 14.66 55.94 70.32 14.90 54.13 69.03 16.33 54.14 70.24 16.52 55.24 68.36 15.53 56.27 67.74 16.50 2 0 10.84-999 ?-999 ?-999 ? C1 GOL G 116 mGLY^G 42 53.16 68.23 16.79 53.24 67.27 16.55 50.91 67.85 17.84 51.05 66.62 17.97 52.09 68.77 17.58-999.99-999.99-999.99 1 0 8.76-999 ?-999 ?-999 ? C1 GOL G 116 mILE^G 43 49.74 68.46 17.88 49.78 69.43 17.66 47.38 68.16 17.32 47.22 69.34 16.96 48.53 67.75 18.21 48.19 67.98 19.69 3 0 9.17-999 ?-999 ?-999 ? O3 GOL G 116 mLYS^G 44 46.59 67.16 16.94 46.90 66.27 17.26 44.19 67.07 17.03 44.08 65.97 17.55 45.38 67.35 16.13 45.37 66.38 14.94 2 0 12.13-999 ?-999 ?-999 ? O3 GOL G 116 mMETG 45 43.33 68.07 17.24 43.57 68.93 16.78 40.91 67.93 17.17 40.67 68.91 16.44 42.15 67.91 18.05 42.09 68.99 19.14 2 0 12.33-999 ?-999 ?-999 ? O3 GOL G 116 mGLU^G 46 40.12 66.86 17.23 40.43 66.16 17.87 37.63 67.01 17.19 37.58 66.81 18.41 38.90 66.74 16.41 38.80 65.35 15.82 2 0 15.76-999 ?-999 ?-999 ? O3 GOL G 116 mGLU^G 47 36.60 67.47 16.48 36.82 67.62 15.52 34.85 66.38 17.65 35.05 65.35 17.02 35.29 67.72 17.07 34.29 68.21 16.00 2 0 15.52-999 ?-999 ?-999 ? O3 SO4 H 16 mGLY^G 48 34.32 66.37 18.87 34.20 67.27 19.30 34.95 64.60 20.53 34.65 63.66 21.26 33.94 65.11 19.51-999.99-999.99-999.99 1 0 12.99-999 ?-999 ?-999 ? O3 SO4 H 16 mGLY^G 49 36.15 65.17 20.57 36.34 65.83 19.85 38.28 63.95 21.25 39.13 63.74 22.10 37.10 64.82 21.61-999.99-999.99-999.99 1 0 10.76-999 ?-999 ?-999 ? O3 SO4 H 16 mVAL^G 50 38.34 63.39 20.04 37.55 63.56 19.45 40.70 63.56 19.43 40.56 64.58 18.76 39.51 62.61 19.65 39.28 61.78 18.38 3 0 13.32-999 ?-999 ?-999 ? O3 SO4 H 16 mALA^G 51 41.85 63.20 20.00 41.75 62.38 20.57 44.11 62.90 19.28 43.99 61.72 19.57 43.12 63.92 19.81 43.62 64.52 21.12 2 0 10.86-999 ?-999 ?-999 ? O3 GOL G 116 mSER^G 52 45.06 63.34 18.47 44.97 64.32 18.25 47.42 63.25 17.82 47.42 64.44 17.55 46.12 62.48 17.95 45.73 61.90 16.59 2 0 11.19-999 ?-999 ?-999 ? O3 GOL G 116 mSER^G 53 48.54 62.57 17.99 48.42 61.61 18.23 50.18 63.45 16.39 49.75 62.72 15.52 49.82 63.21 17.85 50.89 62.34 18.49 2 0 10.14-999 ?-999 ?-999 ? O3 GOL G 116 mVAL^G 54 50.95 64.50 16.13 51.15 65.05 16.95 52.96 64.73 14.84 53.64 65.54 15.47 51.44 64.84 14.81 50.99 66.26 14.33 3 0 11.96-999 ?-999 ?-999 ? C1 GOL G 116 mASN^G 55 53.47 63.69 14.17 52.77 63.10 13.77 55.65 63.17 15.35 56.83 63.49 15.44 54.90 63.41 14.03 55.59 64.54 13.22 2 0 10.79-999 ?-999 ?-999 ? O2 GOL F 20 mMETG 56 54.99 62.59 16.36 54.04 62.37 16.14 55.34 60.85 17.99 54.22 60.36 17.86 55.60 62.31 17.66 55.03 63.19 18.75 2 0 8.25-999 ?-999 ?-999 ? O2 GOL F 20 mALA^G 57 56.40 60.16 18.38 57.22 60.72 18.48 56.08 58.35 20.12 55.22 57.52 20.43 56.35 58.71 18.66 57.66 58.06 18.18 2 0 5.78-999 ?-999 ?-999 ? C1 GOL F 20 mTHR^G 58 56.85 58.94 21.02 57.49 59.61 20.65 55.47 59.16 23.07 54.79 58.45 23.82 56.75 58.62 22.44 57.97 59.15 23.20 2 0 5.53-999 ?-999 ?-999 ? C1 GOL F 20 mLEU^G 59 55.18 60.42 22.75 55.82 60.81 22.09 52.85 60.92 22.40 52.80 61.48 21.30 54.03 61.16 23.31 54.40 62.65 23.43 3 0 -6.71-999 ?-999 ?-999 ? O1 GOL G 116s mVAL^G 60 51.95 60.02 22.83 52.11 59.69 23.76 49.48 60.09 22.55 48.95 59.55 23.52 50.82 59.57 22.01 50.78 58.01 21.91 3 0 9.18-999 ?-999 ?-999 ? O3 GOL G 116 mTYR^G 61 48.92 61.14 21.92 49.45 61.50 21.15 46.47 60.83 21.90 46.51 60.21 20.85 47.64 61.68 22.36 47.43 63.14 21.90 3 0 -7.79-999 ?-999 ?-999 ? O3 GOL G 116s mGLU^G 62 45.44 60.82 22.71 45.57 61.38 23.53 42.95 60.88 22.56 41.99 60.62 21.85 44.22 60.07 22.41 44.15 58.84 23.32 2 0 10.55-999 ?-999 ?-999 ? O3 GOL G 116 mSER^G 63 42.90 61.84 23.50 43.73 61.97 24.04 41.92 63.97 24.28 42.97 64.21 24.88 41.67 62.62 23.66 40.64 61.85 24.49 2 0 10.46-999 ?-999 ?-999 ? O3 GOL G 116 mTRP^G 64 40.95 64.87 24.13 40.17 64.52 23.60 39.65 66.66 25.15 38.62 66.16 24.67 41.02 66.23 24.67 41.51 67.24 23.62 3 0 9.19-999 ?-999 ?-999 ? O3 SO4 H 16 mLYS^G 65 39.66 67.57 26.11 40.58 67.83 26.42 38.79 69.48 27.25 39.81 69.66 27.92 38.44 68.13 26.67 37.88 67.22 27.76 2 0 -6.91-999 ?-999 ?-999 ? O3 SO4 H 16s mGLN^G 66 37.94 70.45 26.98 37.17 70.17 26.39 37.14 72.02 28.64 35.93 71.77 28.53 38.12 71.80 27.49 37.91 72.82 26.37 2 0 8.64-999 ?-999 ?-999 ? O3 SO4 H 16 mGLU^G 67 37.68 72.46 29.77 38.68 72.55 29.71 37.30 74.19 31.35 38.39 74.44 31.85 36.92 72.78 30.96 37.21 71.73 32.04 2 0 -6.45-999 ?-999 ?-999 ? O2 GOL H 117s mGLY^G 68 36.42 75.14 31.08 35.57 74.82 30.67 37.91 76.93 30.53 37.87 76.69 29.33 36.74 76.53 31.39-999.99-999.99-999.99 1 0 -3.58-999 ?-999 ?-999 ? O3 GOL H 117s mTHR^G 69 38.96 77.52 31.12 38.82 77.69 32.10 41.23 76.72 30.45 42.35 76.90 30.00 40.19 77.86 30.39 40.87 79.12 30.95 2 0 -4.11-999 ?-999 ?-999 ? O2 GOL H 117s mLYS^G 70 40.87 75.55 30.99 39.91 75.51 31.27 41.59 73.48 29.99 40.47 73.32 29.49 41.78 74.43 31.15 41.47 73.64 32.43 2 0 -5.10-999 ?-999 ?-999 ? O2 GOL H 117s mLEU^G 71 42.68 72.84 29.58 43.52 73.12 30.05 43.22 70.54 29.18 44.30 70.53 29.77 42.68 71.83 28.55 43.55 72.25 27.37 3 0 8.83-999 ?-999 ?-999 ? O2 GOL H 117 mILE^G 72 42.42 69.49 29.12 41.56 69.66 28.64 43.06 67.27 28.52 42.19 67.00 27.70 42.76 68.20 29.68 41.60 67.63 30.52 3 0 7.81-999 ?-999 ?-999 ? O4 SO4 H 16 mLEU^G 73 44.29 66.79 28.44 44.89 67.09 29.19 45.01 64.53 27.92 45.67 64.40 28.96 44.72 65.92 27.36 45.95 66.50 26.66 3 0 5.83-999 ?-999 ?-999 ? O3 GOL G 116 mTHR^G 74 44.47 63.48 27.30 43.87 63.70 26.52 45.49 61.41 26.62 45.30 61.69 25.43 44.75 62.13 27.74 43.52 61.30 28.16 2 0 7.60-999 ?-999 ?-999 ? O3 GOL G 116 mGLY^G 75 46.30 60.45 27.03 46.32 60.30 28.02 47.96 58.68 26.80 47.71 58.31 27.96 47.10 59.70 26.10-999.99-999.99-999.99 1 0 8.23-999 ?-999 ?-999 ? O3 GOL G 116 mLYS^G 76 49.01 58.28 26.09 49.08 58.74 25.21 51.36 57.73 26.19 51.58 58.38 25.16 49.96 57.27 26.54 49.73 55.97 25.77 2 0 7.33-999 ?-999 ?-999 ? O1 GOL F 117 mSER^G 77 52.30 57.40 27.06 51.95 57.01 27.91 54.21 56.16 26.52 54.07 55.29 27.38 53.70 57.58 26.79 54.39 58.18 28.00 2 0 -5.00-999 ?-999 ?-999 ? O1 GOL F 117s mILE^G 78 54.79 55.93 25.36 54.89 56.74 24.79 56.72 54.54 24.62 57.21 55.38 23.87 55.25 54.57 24.97 54.44 54.04 23.73 3 0 5.95-999 ?-999 ?-999 ? O3 SO4 C 11 mGLY^G 79 57.41 53.52 25.12 56.85 52.89 25.66 59.36 52.20 25.77 58.71 51.85 26.75 58.85 53.33 24.90-999.99-999.99-999.99 1 0 3.99-999 ?-999 ?-999 ? O3 SO4 C 11 mASN^G 80 60.48 51.58 25.39 60.89 51.94 24.55 60.09 49.33 26.39 60.08 48.68 27.42 61.05 50.46 26.19 61.53 50.94 27.58 2 0 5.65-999 ?-999 ?-999 ? O3 SO4 C 11 mGLY^G 81 59.24 49.08 25.41 59.29 49.68 24.61 57.25 48.18 26.59 56.67 47.22 27.05 58.31 47.97 25.53-999.99-999.99-999.99 1 0 6.00-999 ?-999 ?-999 ? O3 SO4 C 11 mGLN^G 82 57.01 49.42 27.00 57.61 50.12 26.62 55.10 50.92 27.60 55.55 51.83 26.91 55.93 49.68 27.94 56.43 49.69 29.39 2 0 7.81-999 ?-999 ?-999 ? O3 SO4 C 11 mTHR^G 83 53.88 50.92 28.12 53.69 50.13 28.70 52.45 52.51 29.21 52.05 51.73 30.08 52.92 51.96 27.87 51.72 51.34 27.08 2 0 7.70-999 ?-999 ?-999 ? O1 GOL F 117 mILE^G 84 52.55 53.83 29.39 52.95 54.31 28.61 51.03 55.49 30.27 51.31 56.45 29.53 52.11 54.48 30.62 53.28 55.24 31.29 3 0 -5.06-999 ?-999 ?-999 ? O1 GOL F 117s mGLU^G 85 49.82 55.28 30.78 49.74 54.47 31.35 48.96 57.53 31.23 49.49 57.53 32.33 48.73 56.22 30.48 47.39 55.69 30.99 2 0 6.95-999 ?-999 ?-999 ? O1 GOL F 117 mPHE^G 86 48.54 58.65 30.63 48.19 58.52 29.70 47.31 60.76 31.10 46.56 60.58 30.12 48.59 59.94 31.31 49.77 60.79 30.85 3 0 6.88-999 ?-999 ?-999 ? O1 GOL F 117 mVAL^G 87 47.09 61.67 32.04 47.70 61.58 32.83 46.75 63.97 32.30 47.19 64.09 33.43 46.05 62.68 31.92 44.88 62.43 32.85 3 0 7.86-999 ?-999 ?-999 ? O3 GOL G 116 mASP^G 88 46.93 64.90 31.37 46.54 64.67 30.48 46.66 67.29 31.61 45.84 67.34 30.70 47.63 66.15 31.67 48.68 66.49 30.59 2 0 -5.39-999 ?-999 ?-999 ? O3 GOL G 116s mTHR^G 89 46.80 68.21 32.55 47.50 68.03 33.24 46.85 70.62 32.32 47.93 70.72 32.91 45.97 69.40 32.55 45.26 69.55 33.88 2 0 7.34-999 ?-999 ?-999 ? O3 GOL G 116 mMETG 90 46.40 71.55 31.49 45.52 71.34 31.07 46.23 73.92 31.06 45.03 73.72 30.88 47.16 72.77 31.23 48.02 72.60 29.99 2 0 -7.11-999 ?-999 ?-999 ? C3 GOL G 116s mASP^G 91 46.78 75.11 31.15 47.76 75.09 31.33 46.13 76.85 29.59 47.22 76.88 29.03 46.02 76.35 31.01 46.54 77.42 31.94 2 0 7.49-999 ?-999 ?-999 ? O2 GOL H 117 mILE^G 92 45.00 77.22 29.00 44.18 77.10 29.56 45.28 79.25 27.85 44.49 79.96 28.47 44.99 77.77 27.65 43.64 77.57 26.93 3 0 8.75-999 ?-999 ?-999 ? O2 GOL H 117 mLYS^G 93 46.42 79.71 27.37 46.98 79.02 26.91 46.36 82.00 26.37 46.18 83.20 26.54 46.78 81.13 27.52 48.30 81.25 27.76 2 0 10.37-999 ?-999 ?-999 ? O1 GOL I 117 mARG^G 94 46.22 81.42 25.19 46.40 80.44 25.19 45.23 81.17 22.99 45.72 80.07 22.82 45.82 82.15 24.00 47.04 82.83 23.37 2 0 -7.51-999 ?-999 ?-999 ? O4 SO4 G 19s mLEU^G 95 44.16 81.59 22.34 43.85 82.51 22.59 42.89 81.68 20.30 41.96 82.42 20.59 43.50 80.77 21.34 42.42 79.88 21.97 3 0 6.99-999 ?-999 ?-999 ? O2 SO4 G 19 mTHR^G 96 43.47 81.67 19.10 44.28 81.09 19.04 42.82 81.53 16.76 43.03 80.32 16.84 42.96 82.45 17.97 43.93 83.59 17.61 2 0 -4.45-999 ?-999 ?-999 ? O2 SO4 G 19s mALA^G 97 42.44 82.08 15.61 42.24 83.06 15.67 43.72 80.70 14.04 43.81 79.58 13.50 42.35 81.29 14.39 41.83 82.16 13.24 2 0 5.78-999 ?-999 ?-999 ? O2 SO4 G 19 mASP^G 98 44.79 81.43 14.36 44.59 82.26 14.87 47.09 80.51 15.06 48.11 79.95 14.73 46.14 81.01 13.97 46.84 82.21 13.34 2 0 4.59-999 ?-999 ?-999 ? O2 SO4 G 19 mSER^G 99 46.76 80.74 16.33 45.87 81.18 16.46 46.93 79.74 18.61 45.75 80.01 18.85 47.64 80.35 17.42 48.45 81.57 17.89 2 0 -4.78-999 ?-999 ?-999 ? O2 SO4 G 19s mLEU^G 100 47.67 78.92 19.34 48.59 78.80 18.98 48.46 78.25 21.43 49.53 77.74 21.03 47.22 78.25 20.55 46.81 76.81 20.30 3 0 7.65-999 ?-999 ?-999 ? O4 SO4 G 19 mVAL^G 101 48.34 78.83 22.62 47.44 79.25 22.78 48.92 78.14 24.83 47.89 78.52 25.40 49.42 78.84 23.58 49.87 80.25 23.93 3 0 8.76-999 ?-999 ?-999 ? O4 SO4 G 19 mLEU^G 102 49.63 77.10 25.22 50.42 76.93 24.62 50.42 76.43 27.44 51.62 76.44 27.11 49.31 76.29 26.40 49.24 74.82 26.01 3 0 7.90-999 ?-999 ?-999 ? O2 GOL G 116 mASP^G 103 50.00 76.53 28.70 49.01 76.56 28.82 50.74 75.32 30.66 49.69 75.13 31.26 50.94 76.56 29.81 50.76 77.82 30.62 2 0 7.28-999 ?-999 ?-999 ? O1 GOL F 118 mASN^G 104 51.74 74.45 30.66 52.51 74.69 30.07 52.67 73.39 32.64 53.88 73.15 32.53 51.69 73.24 31.47 52.03 72.02 30.64 2 0 -5.32-999 ?-999 ?-999 ? O2 GOL G 116s mGLN^G 105 52.10 73.82 33.77 51.12 73.99 33.67 54.14 74.75 34.78 55.22 74.32 35.17 52.83 74.00 35.01 53.02 72.65 35.74 2 0 7.60-999 ?-999 ?-999 ? O2 GOL F 119 mGLY^G 106 54.02 75.90 34.12 53.09 76.09 33.82 55.88 76.55 32.55 56.63 77.45 32.11 55.17 76.77 33.87-999.99-999.99-999.99 1 0 3.94-999 ?-999 ?-999 ? O2 GOL F 119s mMETG 107 55.69 75.39 31.93 55.10 74.75 32.42 55.30 75.50 29.57 54.25 74.88 29.41 56.29 75.09 30.64 56.58 73.59 30.48 2 0 3.77-999 ?-999 ?-999 ? O1 GOL F 118s mGLU^G 108 55.65 76.51 28.79 56.57 76.87 28.98 55.03 76.48 26.39 56.17 76.43 25.96 54.77 77.04 27.77 54.93 78.54 27.73 2 0 -3.63-999 ?-999 ?-999 ? O1 GOL F 118s mILE^G 109 53.96 76.11 25.68 53.10 76.23 26.17 53.27 76.53 23.43 52.13 76.83 23.70 54.04 75.59 24.33 53.39 74.21 24.18 3 0 5.51-999 ?-999 ?-999 ? O2 GOL F 118 mARG^G 110 53.90 76.97 22.35 54.83 76.62 22.24 53.10 77.17 20.09 54.06 76.85 19.41 53.28 77.88 21.41 54.15 79.13 21.23 2 0 8.15-999 ?-999 ?-999 ? O2 GOL F 118 mTYR^G 111 51.85 76.93 19.73 51.17 77.25 20.38 50.88 77.18 17.47 50.26 78.17 17.83 51.52 76.24 18.49 50.51 75.14 18.76 3 0 9.53-999 ?-999 ?-999 ? O4 SO4 G 19 mALA^G 112 51.00 76.81 16.20 51.53 75.97 16.08 49.50 76.57 14.39 49.80 75.38 14.28 50.43 77.54 15.10 51.54 78.00 14.13 2 0 7.77-999 ?-999 ?-999 ? O1 SO4 G 19 mLYS^G 113 48.37 77.08 13.90 48.25 78.05 14.08 48.10 75.75 11.92 48.55 76.54 11.11 47.41 76.25 13.18 46.17 77.07 12.80 2 0 9.10-999 ?-999 ?-999 ? O1 SO4 G 19 mGLN^G 114 48.14 74.44 11.73 47.64 73.91 12.41 48.33 74.26 9.26 47.12 74.32 9.06 48.88 73.85 10.61 48.90 72.33 10.71 2 0 12.14-999 ?-999 ?-999 ? O1 SO4 G 19 mLYS^G 115 49.25 74.53 8.34 50.19 74.44 8.66 48.39 73.71 6.23 49.03 72.65 6.26 48.92 74.93 6.98 50.16 75.49 6.27 2 0 13.10-999 ?-999 ?-999 ? O1 SO4 G 19 mALA^H 23 24.20 91.79 41.86 24.24 92.79 41.95 25.32 89.69 42.47 26.43 90.21 42.42 24.15 90.30 41.74 24.16 89.87 40.29 2 0 14.42-999 ?-999 ?-999 ? O3 GOL H 116 mSER^H 24 25.08 88.58 43.16 24.12 88.28 43.11 26.72 86.76 43.06 26.05 86.16 42.23 26.10 87.87 43.91 25.49 87.25 45.16 2 0 14.86-999 ?-999 ?-999 ? O3 GOL H 116 mILE^H 25 27.99 86.48 43.30 28.43 87.05 43.99 28.36 84.01 43.19 28.64 82.97 42.60 28.67 85.40 42.56 30.19 85.67 42.41 3 0 13.19-999 ?-999 ?-999 ? O1 GOL H 118 mVAL^H 26 27.75 83.98 44.37 27.55 84.88 44.77 26.41 82.00 44.15 25.37 82.56 43.83 27.43 82.71 45.00 26.88 82.89 46.42 3 0 13.03-999 ?-999 ?-999 ? O1 GOL H 118 mGLY^H 27 26.68 80.75 43.80 27.55 80.41 44.17 26.59 79.02 42.07 27.83 78.96 42.15 25.80 79.96 42.96-999.99-999.99-999.99 1 0 15.03-999 ?-999 ?-999 ? O3 GOL H 117 mSER^H 28 25.86 78.29 41.24 24.88 78.46 41.31 26.48 77.94 38.91 25.46 78.38 38.38 26.43 77.33 40.30 25.63 76.03 40.30 2 0 13.11-999 ?-999 ?-999 ? O3 GOL H 117 mTRP^H 29 27.67 77.92 38.32 28.36 77.42 38.86 28.44 77.49 36.08 29.48 76.85 36.30 27.98 78.55 37.04 29.08 79.58 37.26 3 0 10.22-999 ?-999 ?-999 ? O3 GOL H 117 mVAL^H 30 27.69 77.32 35.01 26.97 77.99 34.88 27.90 76.57 32.61 27.48 77.66 32.22 27.92 76.23 34.10 26.86 75.15 34.38 3 0 10.13-999 ?-999 ?-999 ? O3 GOL H 117 mGLU^H 31 28.42 75.64 31.82 28.78 74.87 32.35 28.08 74.32 29.84 28.15 73.36 30.57 28.48 75.70 30.35 29.92 76.02 29.88 2 0 10.33-999 ?-999 ?-999 ? O3 GOL H 117 mPRO^H 32 27.67 74.20 28.58 27.61 75.06 28.07 28.54 71.94 28.01 29.67 72.38 27.92 27.35 72.89 28.05 26.92 73.19 26.63 3 0 12.56-999 ?-999 ?-999 ? O3 SO4 H 16 mVAL^H 33 28.30 70.64 28.15 27.35 70.41 28.35 29.36 69.37 26.51 28.37 68.82 26.01 29.39 69.67 27.99 29.19 68.39 28.78 3 0 9.27-999 ?-999 ?-999 ? O3 SO4 H 16 mPRO^H 34 30.42 69.76 25.78 31.19 70.18 26.26 30.16 68.07 24.00 30.79 67.21 24.63 30.33 69.54 24.34 31.65 70.11 23.81 3 0 10.87-999 ?-999 ?-999 ? O3 SO4 H 16 mGLY^H 35 29.26 67.79 23.08 28.80 68.59 22.71 27.93 65.66 23.45 27.39 64.66 22.95 28.98 66.43 22.65-999.99-999.99-999.99 1 0 12.09-999 ?-999 ?-999 ? O3 SO4 H 16 mLEU^H 36 27.63 66.12 24.66 28.12 66.95 24.91 25.45 66.32 25.83 25.44 67.12 26.76 26.67 65.45 25.54 27.37 65.06 26.85 3 0 11.61-999 ?-999 ?-999 ? O3 SO4 H 16 mGLU^H 37 24.41 66.15 25.02 24.57 65.49 24.30 22.60 66.54 26.59 22.67 65.40 27.01 23.16 66.89 25.19 22.16 66.52 24.09 2 0 14.89-999 ?-999 ?-999 ? O3 SO4 H 16 mGLY^H 38 22.10 67.54 27.31 22.12 68.43 26.86 22.60 67.39 29.76 22.27 67.17 30.91 21.57 67.31 28.65-999.99-999.99-999.99 1 0 14.77-999 ?-999 ?-999 ? O2 SO4 H 16 mGLN^H 39 23.84 67.73 29.45 24.01 67.94 28.49 25.52 69.15 30.44 25.70 69.71 29.37 24.84 67.80 30.47 25.88 66.69 30.30 2 0 11.26-999 ?-999 ?-999 ? O2 SO4 H 16 mVAL^H 40 25.83 69.68 31.62 25.53 69.13 32.41 27.72 70.66 32.70 27.77 69.62 33.37 26.55 70.92 31.77 25.67 72.05 32.35 3 0 10.80-999 ?-999 ?-999 ? O2 SO4 H 16 mGLN^H 41 28.65 71.59 32.74 28.48 72.38 32.16 30.19 72.81 34.04 29.87 73.77 33.39 29.83 71.43 33.58 30.97 70.80 32.78 2 0 8.55-999 ?-999 ?-999 ? O2 SO4 H 16 mGLY^H 42 30.82 72.91 35.20 31.03 72.05 35.66 31.61 74.19 37.13 32.14 73.18 37.61 31.14 74.22 35.70-999.99-999.99-999.99 1 0 8.35-999 ?-999 ?-999 ? O3 GOL H 117 mILE^H 43 31.38 75.30 37.82 30.84 75.98 37.33 30.78 75.98 40.09 30.06 76.93 39.76 31.89 75.49 39.17 33.07 76.54 39.17 3 0 8.66-999 ?-999 ?-999 ? C2 GOL H 117 mLYS^H 44 30.64 75.34 41.26 31.26 74.56 41.37 30.44 76.56 43.33 31.39 76.04 43.91 29.67 75.78 42.27 28.93 74.60 42.89 2 0 11.96-999 ?-999 ?-999 ? C2 GOL H 117 mMETH 45 30.07 77.81 43.56 29.29 78.12 43.00 29.75 78.88 45.66 28.64 79.41 45.46 30.73 78.64 44.52 31.20 79.92 43.85 2 0 10.14-999 ?-999 ?-999 ? O1 GOL H 118 mGLU^H 46 30.11 78.37 46.83 31.02 77.95 46.83 29.71 79.49 49.00 30.83 79.94 49.00 29.28 78.43 48.02 29.30 77.08 48.74 2 0 11.18-999 ?-999 ?-999 ? O1 GOL H 118 mGLU^H 47 28.78 79.89 49.86 27.88 79.46 49.74 30.08 80.13 51.80 30.03 78.90 51.88 29.09 80.89 50.88 27.79 81.33 51.60 2 0 11.56-999 ?-999 ?-999 ? O1 GOL H 118 mGLY^H 48 31.02 80.82 52.42 30.95 81.81 52.30 33.32 79.78 52.43 34.22 79.09 52.96 32.06 80.13 53.21-999.99-999.99-999.99 1 0 9.95-999 ?-999 ?-999 ? O1 GOL H 118 mGLY^H 49 33.37 80.23 51.16 32.54 80.69 50.87 34.75 78.71 49.64 35.73 78.54 48.89 34.54 80.05 50.29-999.99-999.99-999.99 1 0 6.34-999 ?-999 ?-999 ? O1 GOL H 118 mVAL^H 50 33.88 77.75 49.91 33.16 78.00 50.55 33.54 76.50 47.83 32.53 77.09 47.54 34.02 76.44 49.29 33.19 75.40 50.03 3 0 7.88-999 ?-999 ?-999 ? O1 GOL H 118 mALA^H 51 34.33 75.92 46.94 35.20 75.60 47.32 34.06 74.28 45.20 34.86 73.56 45.79 33.98 75.76 45.53 34.91 76.51 44.67 2 0 8.34-999 ?-999 ?-999 ? O1 GOL H 118 mSER^H 52 33.25 73.81 44.26 32.63 74.50 43.87 33.00 72.32 42.35 32.42 73.21 41.73 33.27 72.42 43.84 32.26 71.60 44.64 2 0 11.33-999 ?-999 ?-999 ? O1 GOL H 117 mSER^H 53 33.51 71.25 41.76 33.99 70.62 42.36 31.93 70.50 40.11 31.38 69.73 40.93 33.36 71.03 40.35 34.42 70.04 39.83 2 0 8.54-999 ?-999 ?-999 ? O4 SO4 H 16 mVAL^H 54 31.33 70.94 39.02 31.85 71.63 38.52 30.24 69.62 37.39 30.63 70.14 36.34 30.02 70.45 38.62 29.04 71.58 38.28 3 0 8.74-999 ?-999 ?-999 ? O2 SO4 H 16 mASN^H 55 30.03 68.31 37.54 29.84 68.05 38.49 31.40 67.34 35.71 31.41 67.40 34.48 30.07 67.35 36.46 28.89 67.65 35.51 2 0 5.96-999 ?-999 ?-999 ? O2 SO4 H 16 mMETH 56 32.50 67.35 36.47 32.30 67.44 37.45 34.67 66.40 36.94 34.69 66.71 38.13 33.87 67.24 35.95 34.57 68.59 35.88 2 0 -3.25-999 ?-999 ?-999 ? O2 SO4 H 16s mALA^H 57 35.39 65.42 36.43 35.35 65.36 35.43 37.65 64.85 37.40 38.22 64.76 38.50 36.16 64.51 37.29 35.99 63.06 36.83 2 0 -3.19-999 ?-999 ?-999 ? O2 SO4 H 16s mTHR^H 58 38.28 65.25 36.31 37.72 65.36 35.49 40.11 66.73 37.19 41.09 66.74 37.94 39.73 65.50 36.38 40.32 65.66 34.98 2 0 -3.60-999 ?-999 ?-999 ? O4 SO4 H 16s mLEU^H 59 39.31 67.77 37.03 38.53 67.59 36.44 38.66 69.07 38.88 37.44 68.87 38.80 39.54 69.03 37.65 39.15 70.08 36.61 3 0 5.21-999 ?-999 ?-999 ? O4 SO4 H 16 mVAL^H 60 39.27 69.31 40.04 40.26 69.45 39.96 38.70 70.71 41.97 39.74 71.03 42.55 38.55 69.34 41.32 39.10 68.23 42.26 3 0 7.91-999 ?-999 ?-999 ? O4 SO4 H 16 mTYR^H 61 37.67 71.55 41.86 36.90 71.19 41.33 37.50 72.73 43.98 36.78 71.83 44.40 37.72 72.88 42.47 36.74 73.85 41.81 3 0 -7.83-999 ?-999 ?-999 ? O1 GOL H 117s mGLU^H 62 38.16 73.59 44.76 38.68 74.28 44.25 37.72 74.84 46.93 37.02 74.79 47.93 38.12 73.54 46.23 39.46 73.02 46.76 2 0 7.89-999 ?-999 ?-999 ? O1 GOL H 118 mSER^H 63 38.16 75.99 46.42 38.76 75.89 45.63 37.76 78.39 45.99 38.28 78.27 44.90 37.78 77.26 47.01 38.73 77.66 48.14 2 0 -4.49-999 ?-999 ?-999 ? O1 GOL H 118s mTRP^H 64 37.14 79.49 46.41 36.76 79.40 47.33 37.03 81.90 46.57 36.71 81.78 47.77 37.03 80.70 45.62 35.73 80.70 44.81 3 0 -3.62-999 ?-999 ?-999 ? O1 GOL H 118s mLYS^H 65 37.43 83.04 46.05 37.72 82.97 45.09 37.43 85.42 45.82 38.22 85.40 44.88 37.42 84.27 46.81 38.65 84.36 47.70 2 0 4.24-999 ?-999 ?-999 ? O1 GOL H 118s mGLN^H 66 36.56 86.40 46.03 35.94 86.24 46.80 37.26 88.76 45.88 37.02 89.04 47.05 36.51 87.60 45.19 35.06 87.98 44.87 2 0 7.80-999 ?-999 ?-999 ? O1 GOL H 118 mGLU^H 67 38.15 89.41 45.13 38.23 89.03 44.21 38.74 91.67 44.56 39.27 91.59 43.44 38.93 90.57 45.60 40.41 90.18 45.77 2 0 -6.62-999 ?-999 ?-999 ? O2 GOL I 116s mGLY^H 68 37.94 92.67 44.89 37.59 92.64 45.82 36.88 93.04 42.79 35.94 92.30 43.04 37.61 93.72 43.93-999.99-999.99-999.99 1 0 -3.35-999 ?-999 ?-999 ? O1 GOL I 116s mTHR^H 69 37.30 93.29 41.56 38.05 93.96 41.52 37.48 91.38 39.97 37.29 90.88 38.86 36.70 92.64 40.37 36.66 93.61 39.17 2 0 4.04-999 ?-999 ?-999 ? O2 GOL I 116s mLYS^H 70 38.37 90.88 40.85 38.44 91.40 41.70 38.50 88.49 41.23 37.95 88.61 42.32 39.15 89.68 40.56 40.58 89.81 41.10 2 0 -5.16-999 ?-999 ?-999 ? O2 GOL I 116s mLEU^H 71 38.60 87.34 40.58 39.01 87.40 39.67 39.31 85.14 41.31 40.03 84.88 40.33 38.14 86.10 41.16 37.09 85.44 40.27 3 0 8.30-999 ?-999 ?-999 ? O1 GOL H 118 mILE^H 72 39.49 84.61 42.52 38.84 84.93 43.21 39.88 82.27 42.88 38.92 82.13 43.61 40.53 83.65 42.80 41.23 83.90 44.16 3 0 5.35-999 ?-999 ?-999 ? O1 GOL H 118 mLEU^H 73 40.37 81.29 42.12 41.12 81.58 41.52 41.01 78.99 42.50 42.11 79.14 41.96 39.84 79.92 42.17 39.19 79.52 40.82 3 0 5.33-999 ?-999 ?-999 ? O1 GOL H 117 mTHR^H 74 40.78 78.05 43.42 39.87 78.08 43.83 41.22 75.67 43.70 40.01 75.45 43.78 41.79 77.08 43.78 42.38 77.29 45.22 2 0 5.68-999 ?-999 ?-999 ? O1 GOL H 118 mGLY^H 75 42.11 74.71 43.56 43.06 75.01 43.56 42.89 72.51 43.02 44.04 72.93 43.24 41.71 73.33 43.44-999.99-999.99-999.99 1 0 7.77-999 ?-999 ?-999 ? O1 GOL H 117 mLYS^H 76 42.62 71.36 42.44 41.65 71.13 42.37 43.24 69.82 40.68 42.06 69.67 40.38 43.65 70.51 41.94 44.05 69.46 43.00 2 0 9.27-999 ?-999 ?-999 ? O1 GOL H 117 mSER^H 77 44.22 69.37 39.92 45.14 69.60 40.23 44.58 67.26 38.93 45.73 67.21 39.40 43.92 68.62 38.72 44.44 69.33 37.48 2 0 8.72-999 ?-999 ?-999 ? O4 SO4 H 16 mILE^H 78 43.85 66.20 38.59 42.99 66.45 38.13 44.86 64.14 37.62 44.24 64.13 36.56 44.24 64.79 38.84 42.98 63.90 39.23 3 0 8.66-999 ?-999 ?-999 ? O1 SO4 H 16 mGLY^H 79 46.06 63.60 37.76 46.45 63.71 38.67 46.88 61.43 37.06 46.30 60.99 38.07 46.74 62.90 36.68-999.99-999.99-999.99 1 0 10.04-999 ?-999 ?-999 ? O1 SO4 H 16 mASN^H 80 47.61 60.65 36.26 47.96 61.10 35.43 48.96 59.27 37.69 50.13 59.56 37.44 47.87 59.26 36.59 48.31 58.48 35.34 2 0 9.05-999 ?-999 ?-999 ? O1 GOL F 117 mGLY^H 81 48.54 59.00 38.93 47.56 58.82 38.99 50.12 60.30 40.42 51.22 60.31 40.98 49.45 58.98 40.07-999.99-999.99-999.99 1 0 10.41-999 ?-999 ?-999 ? O1 GOL F 117 mGLN^H 82 49.49 61.44 40.10 48.59 61.31 39.68 49.20 64.01 40.23 49.05 64.61 39.16 50.12 62.77 40.34 51.33 62.95 39.41 2 0 11.13-999 ?-999 ?-999 ? O3 GOL F 117 mTHR^H 83 48.64 64.43 41.36 48.85 63.88 42.17 48.60 66.86 41.66 49.71 66.79 42.21 47.78 65.61 41.40 46.76 65.51 42.53 2 0 13.04-999 ?-999 ?-999 ? O4 SO4 H 16 mILE^H 84 48.09 68.01 41.22 47.22 67.91 40.73 47.72 70.31 41.84 46.74 70.49 41.13 48.74 69.28 41.45 49.49 69.76 40.22 3 0 12.55-999 ?-999 ?-999 ? O1 GOL H 117 mGLU^H 85 47.97 71.00 42.95 48.80 70.71 43.42 47.41 73.33 42.59 48.55 73.51 42.17 47.10 72.09 43.42 47.38 72.41 44.90 2 0 9.40-999 ?-999 ?-999 ? O1 GOL K 116 mPHE^H 86 46.41 74.17 42.35 45.53 73.87 42.73 45.86 76.56 42.26 44.97 76.35 43.09 46.59 75.40 41.59 46.08 75.26 40.13 3 0 7.74-999 ?-999 ?-999 ? O1 GOL H 117 mVAL^H 87 46.30 77.78 41.97 47.11 77.77 41.39 45.60 79.92 41.24 46.65 80.42 40.83 45.63 79.01 42.45 46.39 79.71 43.61 3 0 6.13-999 ?-999 ?-999 ? O1 GOL K 116 mASP^H 88 44.41 80.08 40.64 43.67 79.59 41.11 43.48 82.20 39.76 42.54 82.21 40.56 44.20 80.90 39.44 43.37 80.13 38.39 2 0 -5.07-999 ?-999 ?-999 ? O1 GOL H 117s mTHR^H 89 43.92 83.28 39.14 44.71 83.13 38.55 42.76 85.09 37.99 43.46 85.02 36.97 43.28 84.59 39.33 44.29 85.62 39.86 2 0 -5.24-999 ?-999 ?-999 ? C3 GOL I 117s mMETH 90 41.54 85.60 37.99 41.08 85.58 38.88 40.10 87.36 37.00 39.69 87.63 38.11 40.95 86.14 36.78 40.11 85.08 36.16 2 0 -3.84-999 ?-999 ?-999 ? C1 GOL I 117s mASP^H 91 39.83 88.06 35.92 40.23 87.70 35.07 37.59 88.87 35.75 37.28 88.02 34.91 39.03 89.25 35.97 39.44 90.24 34.88 2 0 3.94-999 ?-999 ?-999 ? O2 GOL H 116s mILE^H 92 36.70 89.46 36.53 37.10 90.05 37.23 34.87 90.36 35.37 35.00 91.52 35.72 35.26 89.25 36.33 34.46 89.38 37.63 3 0 -4.80-999 ?-999 ?-999 ? O3 GOL H 116s mLYS^H 93 34.42 89.99 34.16 34.40 89.01 34.00 32.53 91.24 33.25 32.10 92.30 32.81 34.01 90.95 33.15 34.30 90.42 31.75 2 0 3.97-999 ?-999 ?-999 ? O3 GOL H 116 mARG^H 94 31.75 90.30 33.76 32.21 89.46 34.04 29.78 89.59 34.94 30.26 88.48 35.08 30.33 90.52 33.88 29.64 90.26 32.54 2 0 6.87-999 ?-999 ?-999 ? O3 GOL H 116 mLEU^H 95 28.79 90.09 35.68 28.52 91.01 35.42 26.74 89.89 36.90 26.53 91.03 37.31 28.15 89.35 36.75 28.94 89.48 38.05 3 0 9.47-999 ?-999 ?-999 ? O3 GOL H 116 mTHR^H 96 25.77 89.07 36.50 26.09 88.21 36.12 23.71 88.27 37.34 24.38 87.37 37.81 24.38 89.44 36.63 23.77 89.65 35.25 2 0 12.82-999 ?-999 ?-999 ? O3 GOL H 116 mALA^H 97 22.39 88.29 37.43 21.96 89.11 37.06 21.80 85.86 37.24 21.72 84.79 37.83 21.66 87.17 38.04 20.20 87.54 38.19 2 0 16.38-999 ?-999 ?-999 ? O3 GOL H 116 mASP^H 98 21.99 85.94 35.93 22.09 86.88 35.60 23.40 84.50 34.36 23.54 83.48 33.69 22.07 84.76 35.05 21.04 84.90 33.92 2 0 16.62-999 ?-999 ?-999 ? O3 GOL H 117 mSER^H 99 24.37 85.41 34.49 24.16 86.15 35.13 26.85 85.70 34.52 26.83 86.63 35.31 25.63 85.31 33.75 25.58 86.21 32.51 2 0 13.52-999 ?-999 ?-999 ? O3 GOL H 117 mLEU^H 100 27.92 84.98 34.23 27.74 84.23 33.59 30.22 85.06 33.63 30.33 83.97 33.07 29.23 85.23 34.77 29.58 84.25 35.89 3 0 10.46-999 ?-999 ?-999 ? O3 GOL H 117 mVAL^H 101 30.96 86.13 33.31 30.76 86.95 33.85 33.29 86.42 32.92 33.45 87.48 33.56 31.96 86.11 32.26 31.65 87.11 31.12 3 0 9.13-999 ?-999 ?-999 ? O3 GOL H 116 mLEU^H 102 34.24 85.50 32.77 33.94 84.72 32.22 36.58 85.75 32.23 36.39 85.20 31.16 35.58 85.61 33.35 35.92 84.37 34.16 3 0 6.74-999 ?-999 ?-999 ? C3 GOL H 117 mASP^H 103 37.64 86.51 32.48 37.64 86.91 33.40 40.00 86.50 32.21 40.34 87.20 33.17 38.68 86.75 31.50 38.56 88.18 30.94 2 0 5.93-999 ?-999 ?-999 ? O1 GOL I 117 mASN^H 104 40.68 85.43 31.79 40.18 84.91 31.11 42.97 85.54 31.20 43.28 84.83 30.24 42.01 85.05 32.27 42.15 83.51 32.46 2 0 4.32-999 ?-999 ?-999 ? O1 GOL I 117 mGLN^H 105 43.40 86.79 31.32 43.01 87.27 32.10 44.02 87.18 28.91 44.81 86.61 28.15 44.36 87.38 30.39 45.75 86.81 30.65 2 0 -3.90-999 ?-999 ?-999 ? O1 GOL I 117s mGLY^H 106 42.84 87.63 28.49 42.28 88.04 29.21 41.55 86.34 26.78 40.66 86.43 25.92 42.44 87.53 27.08-999.99-999.99-999.99 1 0 7.15-999 ?-999 ?-999 ? O1 GOL I 117 mMETH 107 41.81 85.21 27.46 42.63 85.23 28.03 39.69 84.38 28.13 39.75 84.54 29.33 40.94 84.06 27.35 41.56 82.83 27.98 2 0 8.55-999 ?-999 ?-999 ? O1 GOL I 117 mGLU^H 108 38.56 84.43 27.44 38.66 84.21 26.47 36.43 83.53 28.09 36.45 82.73 27.16 37.31 84.76 28.05 36.69 85.85 27.21 2 0 8.03-999 ?-999 ?-999 ? O3 GOL H 117 mILE^H 109 35.67 83.36 29.17 35.79 84.06 29.87 33.44 82.69 29.89 33.45 83.48 30.83 34.76 82.22 29.28 35.36 81.09 30.13 3 0 6.15-999 ?-999 ?-999 ? O3 GOL H 117 mARG^H 110 32.34 82.18 29.36 32.52 81.50 28.65 30.25 81.42 30.43 30.17 80.33 29.86 30.99 82.56 29.78 30.19 82.98 28.57 2 0 8.47-999 ?-999 ?-999 ? O3 GOL H 117 mTYR^H 111 29.69 81.68 31.60 29.87 82.60 31.95 27.49 81.29 32.50 27.28 82.52 32.60 28.89 80.72 32.30 29.47 80.42 33.68 3 0 -9.01-999 ?-999 ?-999 ? O3 GOL H 117s mALA^H 112 26.53 80.37 32.56 26.87 79.44 32.40 24.90 80.17 34.24 25.52 79.21 34.70 25.15 80.65 32.82 24.25 79.90 31.84 2 0 12.62-999 ?-999 ?-999 ? O3 GOL H 117 mLYS^H 113 24.04 80.87 34.97 23.67 81.68 34.51 22.84 79.21 36.17 21.86 79.22 35.41 23.70 80.47 36.32 22.92 81.60 37.00 2 0 14.24-999 ?-999 ?-999 ? O3 GOL H 117 mGLN^H 114 23.20 78.14 36.86 24.02 78.25 37.43 21.07 77.04 37.42 20.97 77.42 38.59 22.44 76.89 36.76 23.20 75.69 37.30 2 0 15.65-999 ?-999 ?-999 ? O3 GOL H 117 mLYS^H 115 20.03 76.74 36.64 20.31 76.41 35.74 17.93 75.51 37.14 16.71 75.46 37.28 18.63 76.87 37.07 17.88 77.78 36.10 2 0 19.42-999 ?-999 ?-999 ? O3 GOL H 117 mALA^I 23 36.86 115.85 46.40 36.50 116.60 45.85 38.58 114.05 46.50 38.57 113.88 45.29 37.40 114.71 47.21 36.32 113.70 47.51 2 0 9.60-999 ?-999 ?-999 ? O2 SO4 I 13 mSER^I 24 39.57 113.63 47.27 39.42 113.76 48.25 40.74 111.53 46.74 40.14 110.92 47.63 40.78 113.05 46.71 42.00 113.57 47.48 2 0 11.74-999 ?-999 ?-999 ? O2 SO4 I 13 mILE^I 25 41.38 110.93 45.76 41.80 111.55 45.09 42.56 108.94 46.56 42.65 107.74 46.81 41.45 109.48 45.67 41.65 109.02 44.22 3 0 11.94-999 ?-999 ?-999 ? O2 SO4 I 13 mVAL^I 26 43.44 109.81 47.07 43.29 110.77 46.83 43.89 108.84 49.23 43.13 109.56 49.86 44.51 109.33 47.92 45.56 110.42 48.15 3 0 14.38-999 ?-999 ?-999 ? O2 SO4 I 13 mGLY^I 27 44.22 107.61 49.63 44.85 107.16 48.99 43.60 105.48 50.67 44.08 104.98 49.67 43.71 106.99 50.87-999.99-999.99-999.99 1 0 13.61-999 ?-999 ?-999 ? O2 SO4 I 13 mSER^I 28 42.99 104.78 51.64 42.70 105.34 52.42 41.29 103.08 51.27 40.39 103.64 51.92 42.78 103.33 51.57 43.21 102.65 52.87 2 0 12.87-999 ?-999 ?-999 ? O1 GOL I 116 mTRP^I 29 41.07 102.25 50.26 41.91 101.88 49.87 39.52 100.43 50.01 40.28 99.60 49.52 39.76 101.92 49.76 39.69 102.28 48.27 3 0 9.86-999 ?-999 ?-999 ? O1 GOL I 116 mVAL^I 30 38.47 100.12 50.77 37.88 100.89 50.99 36.80 98.25 51.08 35.87 99.00 50.81 38.23 98.76 51.23 38.63 98.62 52.73 3 0 7.85-999 ?-999 ?-999 ? O1 SO4 I 8 mGLU^I 31 36.67 96.93 51.24 37.54 96.47 51.42 35.61 95.06 52.19 36.73 94.77 52.60 35.44 96.21 51.18 35.24 95.60 49.79 2 0 5.87-999 ?-999 ?-999 ? O1 SO4 I 8 mPRO^I 32 34.51 94.41 52.58 33.66 94.77 52.21 35.46 92.11 52.92 35.49 91.88 51.71 34.62 93.27 53.48 33.16 92.83 53.62 3 0 4.69-999 ?-999 ?-999 ? O1 SO4 I 8 mVAL^I 33 36.14 91.39 53.79 36.17 91.75 54.72 35.65 89.12 53.38 35.01 88.92 54.43 36.79 90.16 53.37 37.88 89.73 54.29 3 0 8.02-999 ?-999 ?-999 ? O1 SO4 I 8 mPRO^I 34 35.36 88.50 52.22 35.95 88.71 51.45 34.29 86.46 53.22 35.36 85.89 53.44 34.22 87.57 52.17 34.33 86.96 50.77 3 0 9.43-999 ?-999 ?-999 ? O3 SO4 I 8 mGLY^I 35 33.19 86.21 53.90 32.42 86.80 53.66 33.63 85.55 56.30 33.38 84.79 57.24 33.13 85.18 54.92-999.99-999.99-999.99 1 0 10.03-999 ?-999 ?-999 ? O3 GOL L 117 mLEU^I 36 34.31 86.69 56.47 34.40 87.26 55.65 34.01 88.04 58.48 33.33 88.84 57.86 34.86 87.04 57.77 36.32 87.49 57.64 3 0 8.48-999 ?-999 ?-999 ? O3 GOL L 117 mGLU^I 37 34.01 87.98 59.82 34.67 87.34 60.21 33.40 90.29 60.62 32.47 91.09 60.68 33.13 88.80 60.63 33.10 88.29 62.08 2 0 8.06-999 ?-999 ?-999 ? O3 SO4 I 8 mGLY^I 38 34.67 90.69 60.57 35.35 89.96 60.50 36.13 92.65 59.82 36.38 93.86 59.79 34.96 92.14 60.62-999.99-999.99-999.99 1 0 6.36-999 ?-999 ?-999 ? O1 SO4 I 8 mGLN^I 39 36.83 91.76 59.15 36.46 90.83 59.18 37.72 92.78 57.10 36.71 92.47 56.48 38.03 92.12 58.44 38.90 90.88 58.21 2 0 7.05-999 ?-999 ?-999 ? O1 SO4 I 8 mVAL^I 40 38.63 93.63 56.64 39.42 93.73 57.26 39.71 94.10 54.46 40.82 93.75 54.91 38.51 94.34 55.37 38.27 95.88 55.57 3 0 6.14-999 ?-999 ?-999 ? O1 SO4 I 8 mGLN^I 41 39.46 94.29 53.18 38.52 94.54 52.97 40.34 95.27 51.15 39.26 95.83 50.96 40.47 94.14 52.17 40.37 92.78 51.49 2 0 8.76-999 ?-999 ?-999 ? O3 SO4 H 6 mGLY^I 42 41.43 95.59 50.47 42.25 95.08 50.71 42.69 97.15 48.96 43.67 96.41 48.91 41.36 96.64 49.47-999.99-999.99-999.99 1 0 8.26-999 ?-999 ?-999 ? O1 GOL I 116 mILE^I 43 42.71 98.43 48.59 41.87 98.94 48.79 44.18 100.38 48.60 43.29 101.23 48.75 43.87 99.04 47.96 43.58 99.24 46.43 3 0 8.58-999 ?-999 ?-999 ? C2 GOL I 116 mLYS^I 44 45.43 100.54 49.03 45.99 99.72 48.90 46.66 102.57 48.52 47.62 102.09 47.93 45.93 101.78 49.61 46.88 101.47 50.78 2 0 11.94-999 ?-999 ?-999 ? C2 GOL I 116 mMETI 45 46.19 103.76 48.22 45.39 104.03 48.76 47.44 105.79 47.86 46.74 106.61 48.46 46.81 104.58 47.19 45.77 104.98 46.15 2 0 12.19-999 ?-999 ?-999 ? O3 GOL I 116 mGLU^I 46 48.76 105.90 47.75 49.19 105.18 47.21 49.89 108.07 47.37 50.03 107.85 46.16 49.49 106.98 48.35 50.80 106.45 48.95 2 0 15.65-999 ?-999 ?-999 ? O3 GOL I 116 mGLU^I 47 50.10 109.26 47.93 49.84 109.31 48.89 51.91 109.85 46.49 52.66 109.08 47.07 50.66 110.37 47.19 51.09 111.47 48.15 2 0 18.13-999 ?-999 ?-999 ? O3 GOL I 116 mGLY^I 48 52.14 110.24 45.25 51.45 110.85 44.87 53.07 108.61 43.59 53.92 108.28 42.77 53.31 109.79 44.52-999.99-999.99-999.99 1 0 18.16-999 ?-999 ?-999 ? O3 GOL I 116 mGLY^I 49 51.92 107.97 43.70 51.32 108.28 44.44 51.76 105.50 43.29 51.40 104.59 42.58 51.58 106.90 42.78-999.99-999.99-999.99 1 0 14.51-999 ?-999 ?-999 ? O3 GOL I 116 mVAL^I 50 52.30 105.32 44.49 52.55 106.17 44.97 51.15 103.45 45.51 50.42 104.18 46.19 52.50 103.98 45.03 53.50 103.94 46.22 3 0 13.89-999 ?-999 ?-999 ? O3 GOL I 116 mALA^I 51 50.83 102.22 45.11 51.48 101.81 44.47 50.07 100.23 46.24 51.09 99.64 45.85 49.64 101.53 45.57 48.66 101.25 44.44 2 0 10.82-999 ?-999 ?-999 ? O3 GOL I 116 mSER^I 52 49.31 99.78 47.23 48.54 100.36 47.49 48.31 97.82 48.26 47.30 98.46 48.43 49.61 98.51 47.87 50.51 98.73 49.08 2 0 11.22-999 ?-999 ?-999 ? O3 GOL I 116 mSER^I 53 48.36 96.50 48.39 49.25 96.09 48.20 46.97 95.88 50.27 47.94 95.99 51.00 47.17 95.74 48.79 47.36 94.27 48.49 2 0 8.87-999 ?-999 ?-999 ? O3 SO4 H 6 mVAL^I 54 45.71 95.91 50.68 45.05 95.93 49.93 44.75 94.52 52.38 43.68 94.16 51.90 45.34 95.92 52.08 44.35 97.00 52.42 3 0 9.30-999 ?-999 ?-999 ? O3 SO4 H 6 mASN^I 55 45.53 93.75 53.13 46.40 94.17 53.35 44.88 91.39 52.49 44.06 90.49 52.67 45.16 92.41 53.59 43.96 92.51 54.56 2 0 6.51-999 ?-999 ?-999 ? O1 SO4 H 6 mMETI 56 45.59 91.49 51.35 46.22 92.26 51.30 46.80 90.06 49.88 47.70 90.90 49.76 45.42 90.51 50.28 44.70 91.10 49.05 2 0 -3.66-999 ?-999 ?-999 ? O3 SO4 H 6s mALA^I 57 46.94 88.76 49.65 46.08 88.24 49.74 48.32 87.77 47.82 49.37 87.95 47.19 48.23 88.15 49.28 48.46 86.87 50.15 2 0 -3.68-999 ?-999 ?-999 ? O3 SO4 H 6s mTHR^I 58 47.24 87.20 47.30 46.46 87.14 47.93 47.29 87.89 44.93 47.92 87.76 43.87 47.22 86.72 45.93 46.01 85.80 45.70 2 0 -3.87-999 ?-999 ?-999 ? O3 SO4 H 6s mLEU^I 59 46.65 89.00 45.30 46.14 88.90 46.15 47.66 91.19 45.22 47.51 91.51 46.40 46.70 90.24 44.54 45.32 90.89 44.47 3 0 5.61-999 ?-999 ?-999 ? O3 SO4 H 6 mVAL^I 60 48.65 91.65 44.45 48.66 91.29 43.52 49.63 93.86 44.08 50.19 93.89 42.99 49.64 92.57 44.93 51.05 91.90 44.84 3 0 8.26-999 ?-999 ?-999 ? O3 SO4 H 6 mTYR^I 61 48.98 94.91 44.58 48.53 94.75 45.46 50.26 96.90 44.04 50.94 96.78 45.05 48.94 96.18 43.89 47.73 97.02 44.35 3 0 -7.80-999 ?-999 ?-999 ? O3 GOL I 116s mGLU^I 62 50.64 97.62 42.99 49.96 97.66 42.25 51.90 99.78 42.65 52.67 100.54 43.24 51.93 98.29 42.94 52.78 97.55 41.91 2 0 10.31-999 ?-999 ?-999 ? O3 GOL I 116 mSER^I 63 50.99 100.22 41.81 50.37 99.52 41.44 49.53 102.03 41.03 48.71 101.20 40.64 50.92 101.62 41.46 51.87 101.92 40.30 2 0 10.30-999 ?-999 ?-999 ? O3 GOL I 116 mTRP^I 64 49.26 103.33 41.13 49.99 103.88 41.54 48.26 105.21 40.01 49.23 105.92 40.34 48.00 103.87 40.68 47.01 104.05 41.85 3 0 9.61-999 ?-999 ?-999 ? O3 GOL I 116 mLYS^I 65 47.41 105.55 39.03 46.76 104.83 38.80 45.99 107.21 38.07 45.22 106.36 37.62 47.43 106.84 38.36 48.12 106.78 37.01 2 0 11.90-999 ?-999 ?-999 ? O3 GOL I 116 mGLN^I 66 45.65 108.47 38.29 46.37 109.02 38.71 44.58 109.94 36.75 45.18 111.01 36.89 44.35 109.00 37.95 43.69 109.71 39.13 2 0 9.48-999 ?-999 ?-999 ? O3 GOL M 116 mGLU^I 67 44.16 109.50 35.57 43.75 108.59 35.62 42.85 110.70 33.94 42.04 109.90 33.46 44.27 110.26 34.33 44.97 109.41 33.26 2 0 6.95-999 ?-999 ?-999 ? C3 GOL M 116 mGLY^I 68 42.54 111.97 34.20 43.30 112.51 34.57 40.29 111.85 34.97 40.57 111.91 36.17 41.21 112.50 33.96-999.99-999.99-999.99 1 0 -3.48-999 ?-999 ?-999 ? O3 GOL M 116s mTHR^I 69 39.21 111.21 34.49 39.11 111.29 33.50 38.49 108.96 35.24 37.59 108.18 35.63 38.28 110.47 35.34 36.82 110.80 35.00 2 0 -4.54-999 ?-999 ?-999 ? O3 GOL M 116s mLYS^I 70 39.67 108.55 34.76 40.27 109.29 34.47 41.13 106.82 35.71 41.98 107.65 35.99 40.05 107.15 34.66 40.54 106.82 33.24 2 0 6.68-999 ?-999 ?-999 ? C3 GOL M 116 mLEU^I 71 41.06 105.61 36.28 40.28 105.08 35.95 42.75 103.94 36.67 42.14 102.99 36.13 42.01 105.11 37.27 41.28 104.67 38.53 3 0 8.85-999 ?-999 ?-999 ? C3 GOL I 116 mILE^I 72 44.08 104.02 36.70 44.44 104.85 37.13 45.65 102.35 37.31 46.42 103.00 38.01 44.92 102.99 36.15 45.93 103.50 35.11 3 0 8.09-999 ?-999 ?-999 ? O3 GOL I 116 mLEU^I 73 45.36 101.07 37.54 44.68 100.69 36.91 46.87 99.24 38.03 46.45 98.52 37.12 45.97 100.29 38.62 44.89 99.61 39.44 3 0 5.57-999 ?-999 ?-999 ? O3 GOL I 116 mTHR^I 74 48.11 99.17 38.52 48.33 99.88 39.19 49.36 97.25 39.28 49.39 97.71 40.42 49.05 98.14 38.08 50.39 98.71 37.56 2 0 7.10-999 ?-999 ?-999 ? O3 GOL I 116 mGLY^I 75 49.57 95.97 39.01 49.47 95.74 38.04 50.30 93.69 39.46 50.61 93.59 38.25 49.92 95.02 40.06-999.99-999.99-999.99 1 0 7.45-999 ?-999 ?-999 ? O3 GOL I 117 mLYS^I 76 50.35 92.68 40.33 50.15 92.95 41.27 49.75 90.36 40.72 49.26 90.69 41.81 50.65 91.31 39.95 52.13 90.97 40.22 2 0 5.18-999 ?-999 ?-999 ? O3 GOL I 117 mSER^I 77 49.51 89.18 40.15 49.84 89.10 39.21 49.89 87.03 41.06 50.80 86.86 40.23 48.82 88.11 40.87 47.58 87.56 40.14 2 0 -4.19-999 ?-999 ?-999 ? O3 GOL I 117s mILE^I 78 49.79 86.31 42.17 49.00 86.55 42.73 50.00 83.95 42.60 48.90 83.88 43.13 50.74 85.27 42.50 51.39 85.52 43.89 3 0 7.38-999 ?-999 ?-999 ? O3 GOL I 117 mGLY^I 79 50.63 82.89 42.08 51.49 83.10 41.62 50.86 80.53 41.43 51.53 80.86 40.46 50.08 81.56 42.20-999.99-999.99-999.99 1 0 6.92-999 ?-999 ?-999 ? O2 GOL K 116 mASN^I 80 50.80 79.29 41.89 50.29 79.19 42.74 52.95 78.36 41.05 53.56 77.96 40.06 51.44 78.17 41.18 50.80 78.04 39.78 2 0 8.60-999 ?-999 ?-999 ? O2 GOL K 116 mGLY^I 81 53.54 79.01 42.05 52.92 79.23 42.80 55.38 80.33 40.92 56.52 80.34 40.51 54.97 79.36 42.03-999.99-999.99-999.99 1 0 6.72-999 ?-999 ?-999 ? O2 SO4 F 10 mGLN^I 82 54.43 81.14 40.45 53.55 81.05 40.92 53.95 83.38 39.62 53.11 83.48 40.53 54.65 82.07 39.35 54.13 81.46 38.06 2 0 4.61-999 ?-999 ?-999 ? O2 SO4 F 10 mTHR^I 83 54.28 84.38 38.79 54.94 84.11 38.09 53.19 86.20 37.56 53.79 85.94 36.52 53.75 85.74 38.92 54.90 86.71 39.37 2 0 6.11-999 ?-999 ?-999 ? O2 SO4 F 10 mILE^I 84 52.04 86.88 37.57 51.63 86.96 38.48 51.17 88.93 36.57 50.43 89.28 37.47 51.44 87.44 36.34 50.12 86.74 35.97 3 0 -4.54-999 ?-999 ?-999 ? O3 GOL I 117s mGLU^I 85 51.79 89.79 35.77 52.37 89.35 35.09 50.32 91.69 35.25 49.91 91.15 34.25 51.62 91.24 35.89 52.72 91.96 35.10 2 0 5.23-999 ?-999 ?-999 ? O3 GOL I 117 mPHE^I 86 49.70 92.73 35.79 50.11 93.08 36.64 48.46 94.78 35.25 49.16 95.39 36.06 48.51 93.28 35.15 47.22 92.68 35.73 3 0 -5.08-999 ?-999 ?-999 ? O3 GOL I 117s mVAL^I 87 47.64 95.35 34.38 47.24 94.70 33.73 45.85 96.90 34.06 45.39 96.42 33.02 47.35 96.78 34.35 48.11 97.54 33.27 3 0 7.23-999 ?-999 ?-999 ? O3 GOL I 116 mASP^I 88 45.09 97.49 34.98 45.59 97.78 35.79 43.31 99.16 34.69 43.67 99.96 35.56 43.65 97.68 34.79 42.90 97.09 35.97 2 0 4.70-999 ?-999 ?-999 ? O1 GOL H 116s mTHR^I 89 42.60 99.52 33.63 42.41 98.77 33.00 40.66 100.95 33.67 39.90 100.25 33.00 42.16 100.90 33.42 42.46 101.37 32.01 2 0 5.67-999 ?-999 ?-999 ? O1 GOL H 116 mMETI 90 40.22 101.72 34.65 40.93 102.22 35.15 38.27 103.22 34.99 39.03 104.16 35.19 38.79 101.79 34.94 38.50 101.05 36.22 2 0 -5.33-999 ?-999 ?-999 ? O1 GOL H 116s mASP^I 91 36.97 103.38 34.72 36.50 102.52 34.49 35.87 104.93 36.20 35.37 104.02 36.85 36.32 104.68 34.75 35.12 104.71 33.83 2 0 8.02-999 ?-999 ?-999 ? C1 GOL M 116 mILE^I 92 36.11 106.13 36.72 36.55 106.76 36.08 34.34 107.03 37.97 34.13 108.04 37.31 35.75 106.48 38.10 36.69 107.54 38.71 3 0 8.82-999 ?-999 ?-999 ? O2 GOL M 116 mLYS^I 93 33.37 106.36 38.58 33.69 105.56 39.09 31.51 107.68 39.63 30.60 108.53 39.46 31.95 106.78 38.49 31.04 105.54 38.41 2 0 9.92-999 ?-999 ?-999 ? O2 GOL M 116 mARG^I 94 32.12 107.47 40.79 32.79 106.73 40.76 33.11 108.33 42.84 33.81 107.33 42.98 31.84 108.27 41.99 30.67 107.66 42.79 2 0 -7.36-999 ?-999 ?-999 ? O1 SO4 I 13s mLEU^I 95 33.41 109.51 43.37 32.77 110.24 43.10 34.15 110.80 45.24 34.02 111.97 44.88 34.56 109.73 44.24 35.80 110.18 43.47 3 0 7.08-999 ?-999 ?-999 ? O2 SO4 I 13 mTHR^I 96 33.97 110.37 46.48 34.09 109.39 46.59 34.53 110.98 48.74 35.37 110.09 48.66 33.62 111.28 47.58 32.18 111.07 48.04 2 0 -4.71-999 ?-999 ?-999 ? O2 SO4 I 13s mALA^I 97 34.37 111.71 49.84 33.65 112.41 49.77 35.08 110.07 51.58 36.03 109.57 52.18 35.18 111.50 51.03 34.80 112.51 52.12 2 0 5.73-999 ?-999 ?-999 ? O2 SO4 I 13 mASP^I 98 33.94 109.40 51.34 33.29 109.89 50.76 33.52 106.94 50.88 33.49 105.78 51.28 33.70 108.07 51.88 32.39 108.13 52.66 2 0 -4.09-999 ?-999 ?-999 ? O2 SO4 I 13s mSER^I 99 33.37 107.26 49.59 33.47 108.23 49.39 33.83 106.42 47.26 34.06 107.54 46.81 33.09 106.23 48.58 31.58 106.20 48.30 2 0 -4.02-999 ?-999 ?-999 ? O2 SO4 I 13s mLEU^I 100 34.21 105.29 46.67 34.00 104.47 47.20 34.13 104.16 44.56 34.03 103.03 45.01 34.86 105.23 45.37 36.31 104.83 45.49 3 0 7.32-999 ?-999 ?-999 ? O2 SO4 I 13 mVAL^I 101 33.58 104.52 43.40 33.68 105.50 43.20 33.60 103.56 41.21 33.81 104.63 40.62 32.89 103.55 42.53 31.40 103.86 42.30 3 0 8.82-999 ?-999 ?-999 ? O1 SO4 I 13 mLEU^I 102 33.99 102.35 40.76 33.71 101.60 41.36 33.96 101.25 38.59 33.19 100.42 39.02 34.75 102.14 39.54 36.07 101.47 39.88 3 0 6.90-999 ?-999 ?-999 ? C1 GOL I 116 mASP^I 103 34.14 101.46 37.28 34.83 102.17 37.09 34.36 100.35 35.11 35.13 101.18 34.64 33.42 100.73 36.25 32.30 101.62 35.67 2 0 7.18-999 ?-999 ?-999 ? O1 GOL H 116 mASN^I 104 34.28 99.09 34.67 33.71 98.50 35.24 33.95 97.95 32.59 33.41 96.90 32.97 34.97 98.64 33.47 36.14 97.72 33.78 2 0 -5.04-999 ?-999 ?-999 ? O1 GOL H 116s mGLN^I 105 33.67 98.55 31.44 34.19 99.39 31.29 31.45 97.42 31.17 31.04 96.31 30.87 32.69 98.03 30.48 33.35 97.01 29.51 2 0 7.16-999 ?-999 ?-999 ? O3 GOL H 116 mGLY^I 106 30.88 98.16 32.13 31.35 99.02 32.31 29.87 97.03 34.16 28.95 97.00 34.98 29.66 97.74 32.83-999.99-999.99-999.99 1 0 8.07-999 ?-999 ?-999 ? O3 GOL H 116 mMETI 107 31.05 96.44 34.37 31.69 96.51 33.61 31.75 96.82 36.63 32.79 97.45 36.46 31.35 95.75 35.62 32.51 94.76 35.42 2 0 5.47-999 ?-999 ?-999 ? O3 GOL H 116 mGLU^I 108 30.94 96.99 37.68 30.15 96.37 37.71 31.57 97.45 40.03 31.21 96.34 40.37 31.18 98.00 38.69 29.98 98.92 38.88 2 0 7.75-999 ?-999 ?-999 ? O3 GOL H 116 mILE^I 109 32.34 98.24 40.77 32.62 99.09 40.33 32.75 99.11 43.01 33.12 100.21 42.54 32.73 97.85 42.13 34.08 97.11 42.15 3 0 -5.74-999 ?-999 ?-999 ? O1 GOL I 116s mARG^I 110 32.28 98.96 44.24 31.97 98.03 44.45 33.16 99.74 46.38 33.18 98.63 46.94 32.23 100.03 45.21 30.80 100.24 45.69 2 0 7.85-999 ?-999 ?-999 ? O1 GOL I 116 mTYR^I 111 33.95 100.75 46.74 33.88 101.55 46.15 34.41 101.77 48.89 33.78 102.75 48.53 34.82 100.69 47.89 36.29 100.93 47.50 3 0 -8.24-999 ?-999 ?-999 ? O1 GOL I 116s mALA^I 112 34.76 101.55 50.15 35.22 100.67 50.28 35.86 103.03 51.69 36.84 102.28 51.69 34.50 102.50 51.24 33.84 101.79 52.38 2 0 7.48-999 ?-999 ?-999 ? O4 SO4 I 8 mLYS^I 113 35.94 104.30 52.07 35.10 104.83 51.96 37.46 104.21 53.98 36.60 104.21 54.85 37.18 104.84 52.59 37.11 106.35 52.72 2 0 8.46-999 ?-999 ?-999 ? O2 SO4 I 13 mGLN^I 114 38.66 103.66 54.16 39.23 103.66 53.34 39.54 104.31 56.25 38.82 104.76 57.10 39.09 103.11 55.44 40.26 102.16 55.26 2 0 9.20-999 ?-999 ?-999 ? O1 SO4 I 8 mGLY^J 0 84.56 91.87 47.56 85.24 92.54 47.27 82.30 90.88 47.10 81.97 91.91 46.49 83.54 90.86 47.98-999.99-999.99-999.99 1 0 12.15-999 ?-999 ?-999 ? O4 SO4 J 12 mALA^J 23 81.62 89.74 47.02 82.02 88.99 47.54 79.27 90.46 46.90 79.12 90.47 48.12 80.40 89.64 46.25 79.99 88.17 46.12 2 0 9.71-999 ?-999 ?-999 ? O4 SO4 J 12 mSER^J 24 78.49 91.14 46.09 78.73 91.06 45.12 76.11 91.10 46.76 75.85 90.17 45.98 77.38 91.95 46.58 77.10 93.09 45.61 2 0 11.99-999 ?-999 ?-999 ? O4 SO4 J 12 mILE^J 25 75.32 91.44 47.77 75.67 92.19 48.33 72.96 91.30 47.12 71.85 90.77 47.10 74.06 90.75 48.02 73.65 90.89 49.51 3 0 12.03-999 ?-999 ?-999 ? O4 SO4 J 12 mVAL^J 26 73.23 92.36 46.37 74.15 92.73 46.44 71.92 91.90 44.37 72.83 91.44 43.70 72.21 92.90 45.51 72.63 94.28 44.93 3 0 14.32-999 ?-999 ?-999 ? O4 SO4 J 12 mGLY^J 27 70.65 91.55 44.20 70.02 91.93 44.88 68.99 89.90 43.40 68.32 90.14 44.41 70.25 90.68 43.11-999.99-999.99-999.99 1 0 11.64-999 ?-999 ?-999 ? O4 SO4 F 3 mSER^J 28 68.65 88.98 42.50 69.27 88.93 41.72 67.97 86.74 43.05 68.73 86.11 42.31 67.48 88.13 42.67 66.64 88.09 41.40 2 0 8.90-999 ?-999 ?-999 ? O4 SO4 F 3 mTRP^J 29 67.53 86.28 44.22 66.87 86.89 44.66 66.79 84.07 44.92 65.81 84.40 45.56 67.97 85.01 44.80 68.51 85.31 46.19 3 0 8.37-999 ?-999 ?-999 ? O4 SO4 F 3 mVAL^J 30 66.94 82.86 44.37 67.86 82.69 44.01 66.26 80.47 44.63 67.45 80.12 44.58 65.86 81.90 44.28 65.26 81.90 42.84 3 0 6.99-999 ?-999 ?-999 ? O4 SO4 F 3 mGLU^J 31 65.27 79.69 45.05 64.39 80.17 45.13 64.25 77.59 44.71 63.25 78.22 44.41 65.43 78.29 45.37 65.36 78.04 46.90 2 0 8.47-999 ?-999 ?-999 ? O4 SO4 F 3 mPRO^J 32 64.35 76.27 44.50 65.23 75.83 44.69 62.00 75.71 45.01 62.24 75.79 46.22 63.16 75.61 44.00 63.61 74.15 43.84 3 0 8.47-999 ?-999 ?-999 ? O3 SO4 F 3 mVAL^J 33 60.77 75.72 44.51 60.75 75.67 43.51 59.28 74.39 45.89 59.13 73.44 45.10 59.56 75.79 45.35 58.35 76.28 44.55 3 0 10.00-999 ?-999 ?-999 ? O3 SO4 F 10 mPRO^J 34 59.27 74.25 47.23 59.47 75.07 47.77 57.63 72.44 47.29 56.64 73.17 47.27 58.97 72.96 47.82 58.92 73.27 49.32 3 0 9.26-999 ?-999 ?-999 ? O1 GOL J 117 mGLY^J 35 57.64 71.21 46.80 58.53 70.77 46.86 56.13 70.88 44.76 55.22 70.26 44.21 56.44 70.58 46.22-999.99-999.99-999.99 1 0 12.17-999 ?-999 ?-999 ? O1 GOL J 117 mLEU^J 36 56.81 71.85 44.15 57.50 72.28 44.74 57.92 72.30 42.03 58.51 73.37 41.90 56.58 72.24 42.75 55.83 73.59 42.64 3 0 10.91-999 ?-999 ?-999 ? O3 SO4 F 10 mGLU^J 37 58.38 71.13 41.58 57.73 70.39 41.76 60.25 72.02 39.97 61.42 72.41 40.08 59.69 70.93 40.89 59.62 69.66 40.00 2 0 10.17-999 ?-999 ?-999 ? O3 GOL F 119 mGLY^J 38 59.44 72.43 39.02 58.51 72.07 39.07 59.81 74.81 38.31 60.13 75.60 37.44 59.91 73.35 38.01-999.99-999.99-999.99 1 0 6.44-999 ?-999 ?-999 ? O3 GOL F 119 mGLN^J 39 59.34 75.17 39.51 59.10 74.42 40.12 60.28 77.01 40.84 60.90 76.20 41.51 59.19 76.56 39.87 57.82 76.81 40.50 2 0 5.28-999 ?-999 ?-999 ? O3 SO4 F 10 mVAL^J 40 60.47 78.32 40.91 59.89 78.85 40.29 60.76 79.98 42.61 59.74 80.53 42.19 61.44 78.90 41.82 62.67 79.48 41.08 3 0 5.74-999 ?-999 ?-999 ? O3 SO4 F 10 mGLN^J 41 61.33 80.28 43.77 62.11 79.71 44.00 61.98 81.93 45.38 63.00 81.27 45.57 60.82 81.35 44.62 59.80 80.82 45.62 2 0 7.28-999 ?-999 ?-999 ? O2 SO4 F 10 mGLY^J 42 61.83 83.17 45.83 60.96 83.60 45.57 62.72 85.28 46.89 61.61 85.76 47.08 62.89 83.80 46.63-999.99-999.99-999.99 1 0 9.04-999 ?-999 ?-999 ? C3 GOL J 116 mILE^J 43 63.84 85.99 46.87 64.65 85.47 46.58 64.73 88.24 46.28 65.84 87.86 45.89 63.88 87.40 47.22 64.38 87.56 48.69 3 0 9.45-999 ?-999 ?-999 ? O1 GOL J 116 mLYS^J 44 64.20 89.39 45.91 63.27 89.55 46.24 65.39 91.46 46.01 64.57 92.10 46.64 64.92 90.32 45.08 64.02 90.87 43.98 2 0 11.80-999 ?-999 ?-999 ? O1 SO4 F 10 mMETJ 45 66.70 91.68 46.08 67.25 91.06 45.52 67.92 93.79 46.01 68.85 93.45 45.25 67.25 92.76 46.91 68.24 92.21 47.96 2 0 12.55-999 ?-999 ?-999 ? O1 GOL J 116 mGLU^J 46 67.46 95.03 46.10 66.74 95.15 46.78 68.87 97.07 46.00 68.75 97.24 47.20 67.96 96.10 45.25 66.78 96.90 44.71 2 0 15.97-999 ?-999 ?-999 ? O1 GOL J 116 mGLU^J 47 69.75 97.74 45.28 69.76 97.50 44.31 69.72 99.79 46.49 68.74 100.20 45.87 70.64 98.74 45.90 71.58 99.36 44.88 2 0 18.32-999 ?-999 ?-999 ? O1 GOL J 116 mGLY^J 48 69.99 100.22 47.72 70.81 99.82 48.13 68.30 100.61 49.49 67.75 101.35 50.30 69.11 101.21 48.36-999.99-999.99-999.99 1 0 18.35-999 ?-999 ?-999 ? O1 GOL J 116 mGLY^J 49 68.19 99.29 49.53 68.63 98.80 48.78 66.10 98.08 50.32 65.52 97.41 51.18 67.48 98.63 50.62-999.99-999.99-999.99 1 0 14.68-999 ?-999 ?-999 ? O1 GOL J 116 mVAL^J 50 65.54 98.34 49.13 66.07 98.91 48.51 64.37 96.28 48.56 65.29 95.86 47.85 64.22 97.77 48.83 63.54 98.45 47.58 3 0 14.10-999 ?-999 ?-999 ? O1 GOL J 116 mALA^J 51 63.47 95.49 49.13 62.85 95.97 49.75 61.99 93.72 48.43 61.04 94.42 48.82 63.40 94.04 48.85 63.77 93.18 50.10 2 0 11.09-999 ?-999 ?-999 ? O1 GOL J 116 mSER^J 52 61.86 92.67 47.63 62.72 92.25 47.34 60.59 90.67 47.07 61.63 90.06 46.85 60.55 92.19 47.22 60.05 92.88 45.94 2 0 11.35-999 ?-999 ?-999 ? O1 GOL J 116 mSER^J 53 59.43 90.05 47.25 58.66 90.64 47.47 59.27 88.22 45.65 58.77 88.96 44.82 59.32 88.63 47.12 58.08 88.13 47.83 2 0 10.10-999 ?-999 ?-999 ? C3 GOL J 116 mVAL^J 54 59.83 87.06 45.36 60.26 86.62 46.15 58.92 85.27 44.10 59.25 84.28 44.76 59.82 86.49 44.02 61.26 86.13 43.50 3 0 7.40-999 ?-999 ?-999 ? O2 SO4 F 10 mASN^J 55 57.76 85.39 43.47 57.62 86.30 43.09 56.21 83.79 44.66 55.82 82.62 44.75 56.78 84.30 43.36 57.36 83.13 42.53 2 0 -6.23-999 ?-999 ?-999 ? O2 SO4 F 10s mMETJ 56 56.10 84.65 45.67 56.44 85.57 45.46 54.41 85.23 47.31 54.51 86.42 47.02 55.52 84.24 46.96 56.59 84.16 48.06 2 0 7.97-999 ?-999 ?-999 ? O2 GOL K 116 mALA^J 57 53.35 84.70 47.88 53.44 83.73 48.10 52.04 85.89 49.64 51.81 87.07 49.96 52.15 85.49 48.17 50.93 84.68 47.75 2 0 5.76-999 ?-999 ?-999 ? C3 GOL K 116 mTHR^J 58 52.18 84.91 50.53 52.41 84.03 50.12 53.17 85.85 52.60 52.96 86.75 53.42 52.01 85.11 51.97 51.80 83.77 52.70 2 0 5.47-999 ?-999 ?-999 ? C3 GOL K 116 mLEU^J 59 54.38 85.47 52.21 54.37 84.72 51.54 55.95 87.21 51.77 56.36 86.97 50.62 55.61 86.08 52.72 56.73 85.04 52.80 3 0 -6.78-999 ?-999 ?-999 ? O3 GOL J 116s mVAL^J 60 55.76 88.44 52.24 55.50 88.47 53.21 57.09 90.48 51.96 56.95 91.19 52.96 55.93 89.64 51.42 54.63 90.48 51.42 3 0 9.23-999 ?-999 ?-999 ? O1 GOL J 116 mTYR^J 61 58.24 90.42 51.30 58.25 89.80 50.51 59.22 92.68 51.27 58.58 92.96 50.28 59.38 91.23 51.73 60.68 90.64 51.19 3 0 -7.81-999 ?-999 ?-999 ? O1 GOL J 116s mGLU^J 62 59.81 93.58 52.03 60.29 93.18 52.81 61.13 95.71 51.83 61.38 96.67 51.09 59.77 95.02 51.76 58.80 95.65 52.76 2 0 10.58-999 ?-999 ?-999 ? O1 GOL J 116 mSER^J 63 62.02 95.27 52.72 61.71 94.52 53.30 64.40 94.94 53.35 64.08 93.90 53.94 63.35 95.90 52.79 63.33 97.16 53.67 2 0 10.55-999 ?-999 ?-999 ? O1 GOL J 116 mTRP^J 64 65.66 95.27 53.10 65.77 96.11 52.57 67.86 95.40 54.06 67.95 96.54 53.61 66.78 94.46 53.59 67.37 93.57 52.48 3 0 9.78-999 ?-999 ?-999 ? O1 GOL J 116 mLYS^J 65 68.70 94.91 54.97 68.47 93.99 55.28 70.85 94.70 56.03 70.43 93.77 56.71 69.86 95.69 55.44 69.42 96.73 56.48 2 0 -11.19-999 ?-999 ?-999 ? O3 GOL J 119s mGLN^J 66 72.14 94.86 55.72 72.31 95.58 55.06 73.73 94.74 57.55 73.96 95.94 57.52 73.19 94.03 56.33 74.38 93.77 55.40 2 0 11.92-999 ?-999 ?-999 ? O3 GOL J 119 mGLU^J 67 73.91 93.99 58.64 73.62 93.04 58.53 75.39 93.42 60.38 74.99 92.29 60.54 74.47 94.52 59.86 73.36 94.87 60.86 2 0 -11.23-999 ?-999 ?-999 ? O3 GOL J 119s mGLY^J 68 76.65 93.75 60.62 76.86 94.72 60.53 77.65 91.75 59.82 77.70 92.17 58.66 77.61 92.72 60.99-999.99-999.99-999.99 1 0 13.36-999 ?-999 ?-999 ? O3 GOL J 119 mTHR^J 69 77.62 90.45 60.13 77.65 90.29 61.12 76.12 88.87 59.06 75.86 87.76 58.59 77.55 89.38 59.13 78.46 88.20 59.53 2 0 13.82-999 ?-999 ?-999 ? O3 GOL J 119 mLYS^J 70 75.17 89.70 59.54 75.53 90.57 59.89 72.96 90.12 58.48 73.43 91.10 57.93 73.76 89.37 59.55 73.21 89.64 60.94 2 0 10.21-999 ?-999 ?-999 ? O3 GOL J 119 mLEU^J 71 71.78 89.61 58.17 71.56 88.78 58.69 69.55 90.41 57.92 69.02 89.49 58.55 70.87 90.17 57.20 70.67 89.24 56.01 3 0 9.14-999 ?-999 ?-999 ? O1 GOL J 116 mILE^J 72 69.07 91.64 57.88 69.67 92.29 57.40 66.79 92.18 57.37 67.00 93.00 56.48 67.80 92.02 58.49 67.89 93.36 59.24 3 0 6.52-999 ?-999 ?-999 ? O3 GOL J 119 mLEU^J 73 65.72 91.39 57.40 65.70 90.76 58.17 63.37 91.88 57.02 62.98 91.33 58.04 64.68 91.45 56.38 64.48 90.10 55.68 3 0 5.74-999 ?-999 ?-999 ? O1 GOL J 116 mTHR^J 74 62.73 92.90 56.44 63.19 93.32 55.65 60.41 93.14 55.87 60.70 93.18 54.68 61.45 93.35 56.94 61.45 94.82 57.33 2 0 7.43-999 ?-999 ?-999 ? O1 GOL J 116 mGLY^J 75 59.19 92.94 56.32 59.11 92.93 57.32 56.80 92.46 56.19 56.64 92.85 57.36 58.08 92.74 55.43-999.99-999.99-999.99 1 0 8.23-999 ?-999 ?-999 ? O1 GOL J 116 mLYS^J 76 55.91 91.75 55.52 56.21 91.48 54.60 54.29 89.96 55.71 54.70 89.47 54.64 54.62 91.39 56.07 53.51 92.25 55.44 2 0 9.73-999 ?-999 ?-999 ? O1 GOL J 116 mSER^J 77 53.58 89.31 56.62 53.48 89.80 57.49 51.51 88.30 56.24 50.87 88.89 57.16 53.01 88.01 56.39 53.26 87.09 57.58 2 0 9.26-999 ?-999 ?-999 ? O3 GOL J 116 mILE^J 78 50.94 87.91 55.12 51.55 87.40 54.51 48.71 86.99 54.48 49.10 86.23 53.60 49.52 88.22 54.83 49.40 89.13 53.60 3 0 6.11-999 ?-999 ?-999 ? O1 SO4 H 6 mGLY^J 79 47.57 86.80 55.13 47.37 87.50 55.82 45.48 85.71 55.71 45.49 86.33 56.77 46.71 85.66 54.84-999.99-999.99-999.99 1 0 4.21-999 ?-999 ?-999 ? O1 SO4 H 6 mASN^J 80 44.40 85.09 55.24 44.51 84.69 54.33 42.60 86.40 56.40 42.08 86.59 57.50 43.17 85.01 56.01 43.46 84.14 57.26 2 0 5.50-999 ?-999 ?-999 ? O1 SO4 H 6 mGLY^J 81 42.71 87.37 55.47 43.14 87.08 54.62 42.99 89.56 56.75 42.49 90.55 57.22 42.22 88.74 55.70-999.99-999.99-999.99 1 0 5.92-999 ?-999 ?-999 ? O1 SO4 H 6 mGLN^J 82 44.21 89.17 57.07 44.51 88.39 56.51 46.49 89.99 57.64 46.99 89.23 56.82 45.04 89.79 58.11 45.05 88.86 59.33 2 0 7.83-999 ?-999 ?-999 ? O1 SO4 H 6 mTHR^J 83 47.16 90.99 58.22 46.62 91.49 58.90 49.31 91.41 59.22 48.79 91.96 60.19 48.55 91.33 57.90 48.63 92.70 57.19 2 0 9.13-999 ?-999 ?-999 ? O1 SO4 H 6 mILE^J 84 50.48 90.80 59.28 50.71 90.28 58.46 52.70 91.32 60.00 53.28 90.68 59.14 51.34 90.89 60.47 51.44 89.54 61.24 3 0 12.17-999 ?-999 ?-999 ? O1 SO4 H 6 mGLU^J 85 53.18 92.44 60.53 52.56 92.90 61.16 55.62 92.11 60.85 55.44 91.66 61.97 54.53 92.94 60.17 54.71 94.38 60.67 2 0 11.17-999 ?-999 ?-999 ? O3 GOL J 119 mPHE^J 86 56.76 91.93 60.17 56.76 92.32 59.25 59.22 91.93 60.46 59.34 92.66 59.47 57.89 91.23 60.76 57.98 89.78 60.24 3 0 7.66-999 ?-999 ?-999 ? O3 GOL J 119 mVAL^J 87 60.19 91.69 61.33 59.87 91.20 62.14 62.33 90.83 61.51 62.30 90.42 62.68 61.58 92.09 61.14 62.01 93.23 62.05 3 0 -4.54-999 ?-999 ?-999 ? O3 GOL J 119s mASP^J 88 62.94 90.18 60.52 62.84 90.63 59.64 65.18 89.17 60.65 65.63 89.90 59.78 63.67 88.92 60.73 63.35 87.91 59.63 2 0 3.74-999 ?-999 ?-999 ? C3 GOL J 119s mTHR^J 89 65.95 88.53 61.52 65.43 87.96 62.17 67.98 87.25 61.25 67.54 86.27 61.85 67.41 88.64 61.52 67.95 89.20 62.82 2 0 -3.99-999 ?-999 ?-999 ? C3 GOL J 119s mMETJ 90 68.92 87.15 60.32 69.16 88.00 59.87 70.99 86.02 59.74 71.44 87.10 59.37 69.52 85.86 60.02 68.80 85.23 58.85 2 0 -7.13-999 ?-999 ?-999 ? C1 GOL J 116s mASP^J 91 71.73 84.94 59.93 71.22 84.13 60.22 73.45 84.65 58.28 72.80 83.81 57.70 73.16 84.95 59.74 73.83 83.90 60.63 2 0 10.27-999 ?-999 ?-999 ? C1 GOL J 116 mILE^J 92 74.41 85.37 57.69 74.82 86.09 58.25 75.89 84.05 56.43 76.97 84.34 56.94 74.80 85.07 56.32 75.26 86.31 55.53 3 0 11.39-999 ?-999 ?-999 ? C1 GOL J 116 mLYS^J 93 75.60 82.83 56.00 74.68 82.73 55.63 77.53 81.71 54.89 78.68 81.32 55.04 76.57 81.74 56.09 75.85 80.40 56.22 2 0 10.35-999 ?-999 ?-999 ? O3 SO4 J 12 mARG^J 94 77.05 82.15 53.73 76.10 82.47 53.79 77.26 83.23 51.57 76.05 83.40 51.50 77.82 82.16 52.49 77.74 80.78 51.81 2 0 -6.99-999 ?-999 ?-999 ? O3 SO4 J 12s mLEU^J 95 78.14 83.98 50.90 79.09 83.80 51.14 78.80 85.04 48.84 79.86 85.58 49.08 77.73 84.98 49.92 77.51 86.37 50.55 3 0 7.15-999 ?-999 ?-999 ? O4 SO4 J 12 mTHR^J 96 78.52 84.49 47.67 77.61 84.07 47.62 78.75 85.10 45.38 77.65 85.61 45.51 79.46 84.49 46.56 79.89 83.07 46.19 2 0 -4.74-999 ?-999 ?-999 ? O4 SO4 J 12s mALA^J 97 79.38 85.06 44.21 80.30 84.67 44.24 77.47 84.81 42.62 76.61 85.36 41.94 78.73 85.58 42.99 79.73 85.55 41.80 2 0 5.67-999 ?-999 ?-999 ? O4 SO4 J 12 mASP^J 98 77.39 83.55 43.03 78.13 83.27 43.64 75.43 82.11 43.75 74.40 81.51 43.46 76.30 82.65 42.63 76.92 81.43 41.94 2 0 -4.05-999 ?-999 ?-999 ? O4 SO4 J 12s mSER^J 99 75.85 82.28 45.01 76.67 82.83 45.11 74.99 82.58 47.34 75.88 83.39 47.60 75.12 81.68 46.13 75.82 80.40 46.59 2 0 -4.18-999 ?-999 ?-999 ? O4 SO4 J 12s mLEU^J 100 73.86 82.44 48.02 73.22 81.81 47.58 73.00 82.04 50.19 71.97 81.45 49.84 73.57 83.11 49.28 72.54 84.23 49.10 3 0 7.50-999 ?-999 ?-999 ? O4 SO4 J 12 mVAL^J 101 73.68 81.72 51.28 74.56 82.18 51.37 72.86 81.55 53.53 73.76 82.21 54.10 73.15 80.76 52.27 74.11 79.59 52.54 3 0 8.68-999 ?-999 ?-999 ? O3 SO4 J 12 mLEU^J 102 71.59 81.55 53.93 70.98 81.03 53.33 70.73 81.25 56.25 70.15 80.19 55.98 71.12 82.25 55.13 69.93 83.11 54.77 3 0 8.20-999 ?-999 ?-999 ? O2 GOL J 116 mASP^J 103 71.03 81.59 57.50 71.53 82.45 57.59 69.73 81.52 59.52 70.15 82.48 60.16 70.65 80.73 58.62 71.87 80.24 59.39 2 0 7.26-999 ?-999 ?-999 ? O3 GOL J 117 mASN^J 104 68.46 81.13 59.55 68.26 80.37 58.93 67.15 80.91 61.63 66.27 80.06 61.61 67.47 81.79 60.40 66.23 82.09 59.58 2 0 -5.60-999 ?-999 ?-999 ? O2 GOL J 116s mGLN^J 105 67.92 81.12 62.70 68.60 81.84 62.56 67.68 78.86 63.69 66.74 78.18 64.10 67.78 80.38 63.94 66.59 80.92 64.76 2 0 7.57-999 ?-999 ?-999 ? O2 GOL J 118 mGLY^J 106 68.67 78.33 62.97 69.35 78.99 62.64 68.10 76.47 61.39 68.43 75.40 60.88 68.71 76.89 62.71-999.99-999.99-999.99 1 0 3.85-999 ?-999 ?-999 ? O2 GOL J 118s mMETJ 107 67.21 77.29 60.82 67.00 78.11 61.35 67.45 77.60 58.44 67.51 78.82 58.28 66.61 76.99 59.55 65.19 77.53 59.47 2 0 3.65-999 ?-999 ?-999 ? O3 GOL J 117s mGLU^J 108 68.09 76.74 57.68 67.93 75.77 57.91 68.20 77.26 55.29 67.42 76.39 54.95 68.94 77.18 56.61 70.10 76.21 56.45 2 0 -3.56-999 ?-999 ?-999 ? O3 GOL J 117s mILE^J 109 68.46 78.31 54.51 69.10 78.97 54.90 68.94 78.82 52.21 69.69 79.77 52.44 67.83 78.43 53.22 66.55 79.33 53.32 3 0 5.37-999 ?-999 ?-999 ? O2 GOL J 117 mARG^J 110 69.06 78.03 51.14 68.36 77.32 51.10 69.51 78.77 48.86 68.62 78.18 48.23 70.09 78.17 50.13 70.67 76.81 49.80 2 0 8.23-999 ?-999 ?-999 ? O2 GOL J 117 mTYR^J 111 70.04 79.91 48.47 70.76 80.27 49.07 70.70 80.58 46.19 71.89 80.51 46.49 69.60 80.57 47.26 69.17 82.01 47.58 3 0 9.51-999 ?-999 ?-999 ? O4 SO4 J 12 mALA^J 112 70.28 80.65 44.93 69.28 80.62 44.84 70.82 82.08 43.13 69.64 82.50 43.12 71.15 80.75 43.78 70.93 79.57 42.80 2 0 7.24-999 ?-999 ?-999 ? O4 SO4 F 3 mLYS^J 113 71.84 82.77 42.64 72.74 82.36 42.73 71.11 83.88 40.61 71.75 83.22 39.82 71.58 84.05 42.03 72.81 84.98 42.08 2 0 6.88-999 ?-999 ?-999 ? O4 SO4 F 3 mGLN^J 114 69.98 84.51 40.28 69.53 84.98 41.04 70.27 85.39 37.99 70.38 86.60 38.22 69.47 84.50 38.92 68.01 84.92 38.87 2 0 -4.39-999 ?-999 ?-999 ? O4 SO4 F 3s mLYS^J 115 70.86 84.78 36.96 70.74 83.78 36.96 70.56 86.23 35.09 70.88 87.25 34.47 71.59 85.49 35.94 72.40 84.51 35.08 2 0 6.43-999 ?-999 ?-999 ? O4 SO4 F 3 mGLY^K 0 68.61 69.89 55.31 68.77 70.22 56.24 67.08 68.59 53.82 66.71 68.17 52.73 68.37 69.40 53.92-999.99-999.99-999.99 1 0 -4.30-999 ?-999 ?-999 ? C1 GOL J 117s mALA^K 23 66.39 68.41 54.94 66.79 68.85 55.74 63.99 68.32 54.28 63.78 69.53 54.44 65.17 67.62 54.98 64.81 67.28 56.43 2 0 -4.33-999 ?-999 ?-999 ? O1 GOL J 117s mSER^K 24 63.21 67.55 53.52 63.53 66.60 53.44 60.80 67.92 53.81 60.70 67.00 54.61 62.02 68.04 52.88 61.72 67.23 51.63 2 0 5.26-999 ?-999 ?-999 ? O1 GOL J 117 mILE^K 25 59.85 68.83 53.65 60.06 69.50 52.94 57.61 67.83 53.87 56.63 67.51 54.53 58.63 68.81 54.44 58.02 70.21 54.53 3 0 7.08-999 ?-999 ?-999 ? O1 GOL J 117 mVAL^K 26 57.83 67.35 52.66 58.66 67.70 52.22 56.93 65.10 52.88 57.99 64.56 53.18 56.93 66.38 52.06 57.30 66.10 50.60 3 0 10.16-999 ?-999 ?-999 ? O1 GOL J 117 mGLY^K 27 55.75 64.67 53.29 54.98 65.23 52.99 54.40 63.59 55.04 53.65 64.57 54.97 55.61 63.49 54.12-999.99-999.99-999.99 1 0 12.64-999 ?-999 ?-999 ? O1 GOL J 117 mSER^K 28 54.19 62.56 55.86 54.83 61.80 55.77 53.63 62.93 58.20 54.59 62.37 58.70 53.10 62.55 56.82 52.38 61.22 56.84 2 0 12.54-999 ?-999 ?-999 ? O3 GOL K 117 mTRP^K 29 52.97 63.91 58.80 52.16 64.20 58.30 52.32 64.33 61.09 51.23 64.85 60.90 53.41 64.50 60.08 53.68 65.97 59.83 3 0 9.61-999 ?-999 ?-999 ? O3 GOL K 117 mVAL^K 30 52.60 63.60 62.16 53.56 63.32 62.24 51.95 63.48 64.58 53.12 63.67 64.94 51.59 63.24 63.12 51.18 61.74 62.92 3 0 9.49-999 ?-999 ?-999 ? O3 GOL K 117 mGLU^K 31 50.90 63.51 65.40 50.03 63.44 64.92 50.06 62.56 67.44 49.14 62.12 66.78 51.00 63.63 66.86 50.56 65.04 67.32 2 0 9.57-999 ?-999 ?-999 ? O3 GOL K 117 mPRO^K 32 50.31 62.11 68.67 51.14 62.46 69.10 47.92 61.71 69.41 47.70 62.93 69.50 49.35 61.17 69.26 49.94 60.89 70.64 3 0 12.31-999 ?-999 ?-999 ? O2 SO4 K 15 mVAL^K 33 46.93 60.82 69.39 47.20 59.87 69.23 45.30 61.29 71.08 45.41 60.24 71.74 45.56 61.27 69.59 44.53 60.40 68.90 3 0 9.01-999 ?-999 ?-999 ? O2 SO4 K 15 mPRO^K 34 44.92 62.46 71.63 44.84 63.24 71.01 43.73 61.43 73.54 42.67 61.23 72.93 44.66 62.53 73.08 43.95 63.88 73.27 3 0 10.10-999 ?-999 ?-999 ? O2 SO4 K 15 mGLY^K 35 44.15 60.69 74.56 45.06 60.92 74.88 43.12 58.33 74.38 42.43 57.45 74.87 43.34 59.63 75.14-999.99-999.99-999.99 1 0 11.74-999 ?-999 ?-999 ? O2 SO4 K 15 mLEU^K 36 43.70 58.19 73.18 44.22 58.98 72.87 44.92 56.37 72.10 45.50 56.69 71.06 43.54 56.94 72.42 42.75 57.20 71.14 3 0 11.28-999 ?-999 ?-999 ? O2 SO4 K 15 mGLU^K 37 45.42 55.52 73.00 44.82 55.34 73.77 46.88 54.22 71.48 45.94 53.55 71.02 46.75 54.91 72.83 47.03 53.89 73.95 2 0 14.58-999 ?-999 ?-999 ? O2 SO4 K 15 mGLY^K 38 48.02 54.44 70.83 48.66 55.04 71.30 47.88 54.68 68.34 48.51 54.58 67.29 48.29 53.85 69.53-999.99-999.99-999.99 1 0 14.87-999 ?-999 ?-999 ? O1 SO4 K 15 mGLN^K 39 46.87 55.53 68.50 46.49 55.54 69.43 47.14 57.67 67.25 47.58 58.28 68.23 46.37 56.36 67.42 44.88 56.69 67.59 2 0 11.23-999 ?-999 ?-999 ? O1 SO4 K 15 mVAL^K 40 47.26 58.09 66.00 46.88 57.48 65.31 47.00 60.18 64.78 46.07 59.65 64.16 47.91 59.36 65.69 49.31 59.17 65.05 3 0 10.71-999 ?-999 ?-999 ? O1 SO4 K 15 mGLN^K 41 47.30 61.47 64.71 48.10 61.74 65.25 47.49 63.42 63.39 48.52 63.70 64.01 46.53 62.41 63.92 45.43 63.07 64.76 2 0 8.57-999 ?-999 ?-999 ? O1 SO4 K 15 mGLY^K 42 47.19 63.95 62.22 46.31 63.67 61.83 47.73 65.23 60.16 46.58 65.16 59.76 48.10 64.86 61.58-999.99-999.99-999.99 1 0 7.85-999 ?-999 ?-999 ? O3 GOL K 117 mILE^K 43 48.74 65.59 59.40 49.63 65.47 59.84 49.58 65.44 57.13 50.75 65.30 57.49 48.58 66.10 58.04 48.83 67.63 58.02 3 0 8.36-999 ?-999 ?-999 ? O3 GOL K 117 mLYS^K 44 49.10 65.00 55.96 48.11 65.11 55.86 50.13 65.45 53.82 49.16 65.93 53.26 49.94 64.40 54.92 49.28 63.16 54.36 2 0 11.76-999 ?-999 ?-999 ? O3 GOL K 117 mMETK 45 51.38 65.80 53.53 52.07 65.30 54.07 52.46 66.13 51.40 53.53 65.53 51.63 51.72 66.81 52.53 52.60 67.89 53.15 2 0 12.16-999 ?-999 ?-999 ? O1 GOL K 117 mGLU^K 46 51.87 66.19 50.21 51.03 66.74 50.19 53.07 66.45 48.02 52.79 67.66 47.97 52.41 65.52 49.04 51.28 64.80 48.31 2 0 15.24-999 ?-999 ?-999 ? O1 GOL J 117 mGLU^K 47 53.96 65.88 47.19 54.21 64.94 47.43 53.28 67.10 45.22 52.30 66.36 45.04 54.48 66.62 46.04 55.37 65.74 45.16 2 0 14.56-999 ?-999 ?-999 ? O3 GOL F 117 mGLY^K 48 53.37 68.34 44.72 54.24 68.80 44.91 51.39 69.86 44.81 50.51 70.51 44.27 52.30 68.96 43.97-999.99-999.99-999.99 1 0 13.23-999 ?-999 ?-999 ? O2 GOL K 116 mGLY^K 49 51.57 69.84 46.13 52.24 69.17 46.44 49.56 70.25 47.70 48.95 70.96 48.48 50.82 70.75 47.02-999.99-999.99-999.99 1 0 10.33-999 ?-999 ?-999 ? O2 GOL K 116 mVAL^K 50 49.14 69.03 47.42 49.69 68.52 46.75 48.32 68.16 49.50 49.40 67.61 49.78 47.96 68.51 48.07 47.39 67.26 47.36 3 0 11.57-999 ?-999 ?-999 ? O1 GOL K 116 mALA^K 51 47.43 68.55 50.40 46.69 69.11 50.03 46.23 67.45 52.13 45.17 67.72 51.53 47.52 68.19 51.79 47.68 69.40 52.67 2 0 10.60-999 ?-999 ?-999 ? O1 GOL K 117 mSER^K 52 46.31 66.53 53.08 47.22 66.40 53.49 45.24 65.41 54.96 46.33 65.25 55.52 45.14 65.80 53.48 44.95 64.59 52.57 2 0 10.96-999 ?-999 ?-999 ? O1 GOL K 117 mSER^K 53 44.08 65.30 55.59 43.28 65.46 55.01 44.37 63.52 57.28 44.03 62.65 56.48 44.02 64.97 57.02 42.63 65.27 57.58 2 0 8.71-999 ?-999 ?-999 ? O4 SO4 K 15 mVAL^K 54 45.06 63.28 58.39 45.36 64.10 58.88 44.50 61.77 60.13 44.76 62.42 61.13 45.33 61.95 58.85 46.83 61.73 59.14 3 0 8.85-999 ?-999 ?-999 ? O1 SO4 K 15 mASN^K 55 43.48 60.91 60.05 43.34 60.56 59.13 41.99 61.69 61.93 42.06 61.77 63.17 42.66 60.53 61.20 43.52 59.72 62.18 2 0 5.78-999 ?-999 ?-999 ? O1 SO4 K 15 mMETK 56 41.38 62.60 61.16 41.51 62.44 60.18 39.36 63.95 60.84 39.49 64.35 59.66 40.60 63.72 61.72 41.42 64.99 61.77 2 0 -3.31-999 ?-999 ?-999 ? O4 SO4 K 15s mALA^K 57 38.18 63.71 61.40 38.23 63.46 62.36 36.42 65.26 60.44 35.78 65.56 59.42 36.93 63.83 60.64 35.85 62.99 61.29 2 0 -3.38-999 ?-999 ?-999 ? O1 SO4 K 15s mTHR^K 58 36.70 66.14 61.38 37.27 65.80 62.13 36.96 68.41 60.38 36.41 69.31 59.76 36.18 67.51 61.30 36.13 68.14 62.70 2 0 -3.92-999 ?-999 ?-999 ? O4 SO4 K 15s mLEU^K 59 38.26 68.17 60.30 38.58 67.39 60.85 39.49 68.23 58.22 39.96 67.07 58.25 39.14 68.95 59.50 40.40 69.24 60.27 3 0 5.61-999 ?-999 ?-999 ? O4 SO4 K 15 mVAL^K 60 39.27 68.92 57.11 38.86 69.81 57.27 40.69 69.31 55.18 40.39 70.34 54.58 39.61 68.42 55.78 38.38 68.45 54.83 3 0 8.56-999 ?-999 ?-999 ? O4 SO4 K 15 mTYR^K 61 41.94 68.95 55.41 42.06 68.18 56.03 43.00 69.43 53.28 42.56 68.37 52.83 43.04 69.68 54.78 44.40 69.31 55.38 3 0 -7.87-999 ?-999 ?-999 ? O1 GOL K 117s mGLU^K 62 43.40 70.43 52.53 43.72 71.21 53.08 44.70 70.80 50.41 45.08 70.17 49.41 43.36 70.42 51.07 42.24 71.34 50.61 2 0 10.01-999 ?-999 ?-999 ? O1 GOL K 116 mSER^K 63 45.39 71.82 50.91 44.96 72.29 51.68 47.72 72.68 51.35 47.36 73.12 52.43 46.70 72.18 50.33 46.55 73.26 49.28 2 0 7.94-999 ?-999 ?-999 ? O1 GOL K 116 mTRP^K 64 48.99 72.63 50.94 49.09 72.16 50.06 51.04 73.93 50.67 51.12 73.59 49.48 50.12 73.19 51.67 50.89 72.10 52.42 3 0 8.10-999 ?-999 ?-999 ? O2 GOL K 116 mLYS^K 65 51.73 74.95 51.17 51.53 75.15 52.13 53.76 76.11 51.42 53.44 76.41 52.58 52.70 75.72 50.40 52.06 76.99 49.82 2 0 -6.55-999 ?-999 ?-999 ? O2 GOL K 116s mGLN^K 66 55.02 76.07 51.02 55.16 75.70 50.10 56.78 77.70 51.13 57.25 77.50 50.00 56.10 76.55 51.87 57.10 75.45 52.18 2 0 8.43-999 ?-999 ?-999 ? O3 GOL J 116 mGLU^K 67 56.82 78.87 51.77 56.38 78.86 52.67 58.49 80.43 52.25 58.16 80.72 53.39 57.44 80.06 51.24 56.40 81.16 51.05 2 0 6.06-999 ?-999 ?-999 ? O3 GOL J 116 mGLY^K 68 59.76 80.34 51.87 59.89 80.10 50.91 60.74 79.51 53.89 60.70 78.33 53.56 60.84 80.60 52.82-999.99-999.99-999.99 1 0 -3.64-999 ?-999 ?-999 ? O3 GOL J 116s mTHR^K 69 60.67 79.92 55.15 60.78 80.91 55.27 59.01 79.14 56.77 58.71 78.73 57.88 60.45 78.98 56.25 61.44 79.18 57.39 2 0 -3.59-999 ?-999 ?-999 ? O3 GOL J 116s mLYS^K 70 58.12 79.74 55.98 58.51 80.11 55.13 55.94 78.67 55.74 56.19 78.28 54.60 56.71 79.84 56.35 56.13 81.17 55.87 2 0 -4.65-999 ?-999 ?-999 ? O3 GOL J 116s mLEU^K 71 55.03 78.08 56.51 55.01 78.44 57.44 52.72 77.58 55.98 52.24 78.22 56.93 54.14 77.03 56.03 54.24 75.78 56.92 3 0 8.40-999 ?-999 ?-999 ? O3 GOL J 116 mILE^K 72 52.06 77.37 54.85 52.59 76.88 54.16 49.83 76.61 54.37 50.10 75.84 53.42 50.70 77.83 54.64 50.57 78.81 53.44 3 0 6.69-999 ?-999 ?-999 ? O2 GOL K 116 mLEU^K 73 48.78 76.43 55.17 48.67 77.13 55.88 46.46 75.72 54.74 46.01 76.69 55.36 47.88 75.27 55.01 47.90 74.41 56.28 3 0 5.73-999 ?-999 ?-999 ? O1 GOL K 117 mTHR^K 74 45.75 75.03 53.84 46.23 74.27 53.41 43.51 74.17 53.64 44.00 73.06 53.47 44.36 75.41 53.56 44.16 76.05 52.14 2 0 6.57-999 ?-999 ?-999 ? C1 GOL K 116 mGLY^K 75 42.22 74.36 53.88 41.97 75.32 54.00 39.94 73.81 54.36 39.68 74.99 54.22 41.28 73.27 53.96-999.99-999.99-999.99 1 0 7.79-999 ?-999 ?-999 ? O1 GOL L 117 mLYS^K 76 39.07 72.91 54.83 39.41 71.97 54.81 37.45 72.50 56.59 37.97 71.39 56.79 37.76 73.28 55.33 36.66 73.09 54.27 2 0 6.52-999 ?-999 ?-999 ? O1 GOL L 117 mSER^K 77 36.62 73.09 57.45 36.34 74.00 57.18 34.70 72.10 58.42 34.01 72.84 57.72 36.18 72.43 58.67 36.40 73.34 59.88 2 0 5.51-999 ?-999 ?-999 ? O1 GOL L 117 mILE^K 78 34.25 70.98 58.96 34.94 70.55 59.55 32.10 70.44 60.01 32.62 70.11 61.06 32.91 70.43 58.74 33.03 68.94 58.34 3 0 8.75-999 ?-999 ?-999 ? O3 SO4 K 15 mGLY^K 79 30.83 70.78 59.93 30.54 71.04 59.01 28.70 71.60 60.86 28.70 72.47 59.99 29.93 70.76 61.09-999.99-999.99-999.99 1 0 9.44-999 ?-999 ?-999 ? O3 SO4 K 15 mASN^K 80 27.63 71.33 61.60 27.73 70.54 62.20 25.79 72.23 60.13 25.18 73.24 59.77 26.42 72.17 61.52 26.79 73.60 61.95 2 0 12.77-999 ?-999 ?-999 ? O3 SO4 K 15 mGLY^K 81 25.93 71.16 59.35 26.40 70.39 59.78 26.08 72.25 57.15 25.47 72.80 56.23 25.42 71.15 57.98-999.99-999.99-999.99 1 0 14.14-999 ?-999 ?-999 ? O3 SO4 K 15 mGLN^K 82 27.33 72.58 57.49 27.70 72.04 58.25 29.55 73.22 56.74 30.00 72.35 57.50 28.08 73.62 56.80 27.94 74.96 57.55 2 0 12.27-999 ?-999 ?-999 ? C1 GOL L 117 mTHR^K 83 30.27 73.78 55.78 29.76 74.37 55.16 32.25 74.96 55.42 31.62 75.76 54.75 31.68 73.57 55.66 32.06 72.56 54.53 2 0 9.69-999 ?-999 ?-999 ? O1 GOL L 117 mILE^K 84 33.40 75.25 56.01 33.80 74.48 56.49 35.48 76.47 55.64 36.23 75.75 56.34 34.01 76.58 55.93 33.78 77.37 57.27 3 0 7.29-999 ?-999 ?-999 ? O1 GOL L 117 mGLU^K 85 35.92 77.16 54.57 35.21 77.66 54.07 38.15 77.93 55.22 37.66 78.87 55.82 37.33 77.15 54.20 37.55 77.74 52.78 2 0 7.01-999 ?-999 ?-999 ? O1 GOL L 117 mPHE^K 86 39.40 77.54 55.39 39.66 76.72 54.87 41.64 78.28 55.60 41.93 77.49 54.69 40.30 78.24 56.28 40.40 77.56 57.68 3 0 -4.99-999 ?-999 ?-999 ? O2 GOL L 117s mVAL^K 87 42.46 79.22 56.04 42.03 79.84 56.69 44.64 79.59 56.90 44.31 80.50 57.63 43.84 79.33 55.62 44.07 80.51 54.65 3 0 6.29-999 ?-999 ?-999 ? O2 GOL H 118 mASP^K 88 45.64 78.76 57.19 45.76 78.03 56.51 47.92 79.18 57.92 48.36 78.59 56.94 46.49 78.91 58.38 46.51 77.60 59.17 2 0 -5.07-999 ?-999 ?-999 ? O1 GOL K 117s mTHR^K 89 48.63 80.03 58.66 48.13 80.40 59.44 50.86 80.22 59.59 50.45 80.64 60.67 50.01 80.39 58.34 50.10 81.84 57.85 2 0 7.10-999 ?-999 ?-999 ? C1 GOL K 117 mMETK 90 52.03 79.60 59.45 52.25 79.31 58.51 54.36 79.27 60.16 54.68 79.07 58.99 52.90 79.36 60.58 52.47 78.06 61.23 2 0 7.44-999 ?-999 ?-999 ? C3 GOL K 117 mASP^K 91 55.23 79.43 61.14 54.82 79.57 62.04 57.18 78.01 61.24 56.81 77.43 62.25 56.65 79.39 60.91 57.32 80.45 61.78 2 0 7.07-999 ?-999 ?-999 ? O3 GOL J 116 mILE^K 92 57.97 77.47 60.33 58.04 78.01 59.49 59.92 76.55 61.39 60.78 77.31 60.94 58.68 76.21 60.54 59.12 75.60 59.21 3 0 8.08-999 ?-999 ?-999 ? O3 GOL J 116 mLYS^K 93 60.01 75.99 62.60 59.24 75.38 62.81 62.20 75.14 63.50 63.38 75.38 63.83 61.13 76.25 63.52 60.63 76.41 64.95 2 0 6.29-999 ?-999 ?-999 ? O1 GOL J 118 mARG^K 94 61.76 73.94 63.16 60.77 73.90 63.02 62.07 71.85 62.01 60.86 71.64 61.98 62.65 72.80 63.03 62.86 72.09 64.36 2 0 -3.39-999 ?-999 ?-999 ? O1 GOL J 118s mLEU^K 95 62.94 71.33 61.15 63.89 71.64 61.29 63.71 69.43 59.91 64.76 69.82 59.41 62.56 70.38 60.11 62.24 71.11 58.79 3 0 -4.15-999 ?-999 ?-999 ? O1 GOL J 118s mTHR^K 96 63.51 68.17 60.29 62.63 68.01 60.74 63.79 65.95 59.40 62.61 66.06 59.06 64.51 67.12 60.08 65.13 66.66 61.39 2 0 -4.91-999 ?-999 ?-999 ? O3 SO4 K 2s mALA^K 97 64.48 64.83 59.19 65.44 64.88 59.46 62.72 63.11 59.51 61.77 62.51 59.03 63.82 63.65 58.61 64.85 62.52 58.31 2 0 6.04-999 ?-999 ?-999 ? O3 SO4 K 2 mASP^K 98 62.83 63.35 60.81 63.61 63.94 61.04 61.02 63.81 62.54 60.03 63.39 63.15 61.90 62.82 61.80 62.73 62.09 62.85 2 0 4.49-999 ?-999 ?-999 ? O3 SO4 K 2 mSER^K 99 61.36 65.09 62.49 62.12 65.30 61.88 60.27 67.35 62.50 61.00 67.78 61.60 60.65 66.10 63.27 61.54 66.57 64.43 2 0 -4.58-999 ?-999 ?-999 ? O3 SO4 K 2s mLEU^K 100 59.11 67.89 62.86 58.62 67.35 63.55 58.02 69.96 63.50 57.03 69.57 64.11 58.59 69.14 62.33 57.50 68.91 61.28 3 0 7.61-999 ?-999 ?-999 ? O2 SO4 K 2 mVAL^K 101 58.66 71.10 63.82 59.47 71.27 63.26 57.71 73.25 64.21 58.46 73.86 63.42 58.21 71.99 64.90 59.34 72.34 65.89 3 0 8.19-999 ?-999 ?-999 ? O1 GOL J 118 mLEU^K 102 56.44 73.59 64.46 55.97 72.95 65.07 55.43 75.73 64.99 55.26 75.34 66.16 55.79 74.76 63.89 54.52 74.34 63.15 3 0 7.04-999 ?-999 ?-999 ? O3 GOL K 117 mASP^K 103 55.37 77.01 64.64 55.64 77.21 63.70 53.92 78.88 64.87 54.22 79.54 63.87 54.94 78.01 65.57 56.09 78.85 66.09 2 0 7.97-999 ?-999 ?-999 ? C3 GOL K 117 mASN^K 104 52.69 78.83 65.37 52.59 78.23 66.16 51.34 80.78 65.72 50.55 80.69 66.66 51.61 79.62 64.81 50.37 78.75 64.61 2 0 6.84-999 ?-999 ?-999 ? C3 GOL K 117 mGLN^K 105 52.07 81.85 65.47 52.73 81.74 64.73 51.91 82.87 67.73 50.99 83.35 68.42 51.93 83.08 66.22 50.65 83.81 65.76 2 0 10.45-999 ?-999 ?-999 ? C3 GOL K 117 mGLY^K 106 52.92 82.16 68.24 53.55 81.82 67.54 52.73 80.49 70.11 53.24 79.98 71.12 53.07 81.91 69.68-999.99-999.99-999.99 1 0 11.45-999 ?-999 ?-999 ? C3 GOL K 117 mMETK 107 51.85 79.86 69.36 51.52 80.41 68.59 52.36 77.52 68.95 52.40 77.46 67.73 51.40 78.51 69.63 49.99 78.34 69.05 2 0 8.62-999 ?-999 ?-999 ? C3 GOL K 117 mGLU^K 108 53.12 76.77 69.74 52.98 76.95 70.71 53.40 74.42 69.09 52.67 74.00 69.97 54.07 75.77 69.24 55.24 75.60 70.22 2 0 8.26-999 ?-999 ?-999 ? O3 GOL K 117 mILE^K 109 53.69 73.73 68.00 54.31 74.21 67.38 54.29 71.54 67.19 55.02 71.98 66.30 53.15 72.40 67.75 51.89 72.45 66.82 3 0 5.83-999 ?-999 ?-999 ? O3 GOL K 117 mARG^K 110 54.45 70.34 67.73 53.80 70.12 68.46 54.85 68.18 66.69 53.99 67.55 67.32 55.49 69.42 67.30 56.41 69.01 68.47 2 0 7.96-999 ?-999 ?-999 ? O3 GOL K 117 mTYR^K 111 55.26 67.84 65.47 55.89 68.51 65.06 56.05 65.72 64.57 57.17 66.22 64.46 54.83 66.61 64.81 54.19 66.89 63.45 3 0 -8.21-999 ?-999 ?-999 ? O3 GOL K 117s mALA^K 112 55.80 64.42 64.49 54.85 64.18 64.67 56.45 62.81 62.80 55.28 62.75 62.42 56.80 63.43 64.15 56.85 62.35 65.22 2 0 8.24-999 ?-999 ?-999 ? O3 SO4 K 2 mLYS^K 113 57.47 62.37 62.07 58.37 62.51 62.49 56.54 60.40 61.07 57.00 59.64 61.91 57.26 61.73 60.78 58.62 61.48 60.12 2 0 9.03-999 ?-999 ?-999 ? O3 SO4 K 2 mGLN^K 114 55.42 60.14 60.38 55.21 60.80 59.67 55.38 57.67 60.39 56.05 57.56 59.37 54.61 58.95 60.68 53.29 58.97 59.91 2 0 12.46-999 ?-999 ?-999 ? O3 SO4 K 2 mLYS^K 115 55.31 56.72 61.33 54.75 56.97 62.12 55.17 54.56 60.27 55.75 53.77 59.53 55.99 55.46 61.20 56.14 54.80 62.56 2 0 13.36-999 ?-999 ?-999 ? O3 SO4 K 2 mALA^L 23 50.92 76.08 78.74 51.72 76.02 78.15 48.58 75.28 79.13 48.33 75.18 77.93 49.71 76.18 79.63 49.22 77.62 79.76 2 0 9.85-999 ?-999 ?-999 ? O1 SO4 L 17 mSER^L 24 47.88 74.67 80.08 48.18 74.88 81.01 45.49 74.49 79.42 45.17 75.54 79.98 46.78 73.77 79.79 46.52 72.91 81.02 2 0 12.05-999 ?-999 ?-999 ? O1 SO4 L 17 mILE^L 25 44.72 73.89 78.52 45.10 73.03 78.17 42.36 74.02 79.10 41.22 74.51 79.02 43.45 74.44 78.11 43.09 74.00 76.68 3 0 12.31-999 ?-999 ?-999 ? O1 SO4 L 17 mVAL^L 26 42.68 73.11 80.01 43.63 72.78 79.96 41.38 73.76 81.94 42.28 74.41 82.46 41.72 72.63 81.00 42.25 71.43 81.79 3 0 14.40-999 ?-999 ?-999 ? O1 SO4 L 17 mGLY^L 27 40.09 73.98 82.16 39.47 73.36 81.68 38.30 75.64 82.68 37.68 75.21 81.70 39.64 75.06 83.05-999.99-999.99-999.99 1 0 13.58-999 ?-999 ?-999 ? O1 SO4 L 17 mSER^L 28 37.82 76.58 83.49 38.38 76.75 84.30 36.96 78.61 82.54 37.78 79.35 83.07 36.57 77.29 83.18 35.73 77.51 84.43 2 0 14.17-999 ?-999 ?-999 ? O1 SO4 L 17 mTRP^L 29 36.42 78.85 81.35 35.77 78.14 81.06 35.48 80.86 80.26 34.54 80.37 79.65 36.72 80.01 80.56 37.30 79.51 79.24 3 0 12.25-999 ?-999 ?-999 ? O3 GOL L 116 mVAL^L 30 35.51 82.13 80.65 36.39 82.43 81.02 34.66 84.34 79.94 35.79 84.83 80.07 34.34 82.98 80.54 33.71 83.19 81.95 3 0 9.68-999 ?-999 ?-999 ? O3 GOL L 116 mGLU^L 31 33.68 84.91 79.25 32.86 84.33 79.18 32.60 87.05 79.15 31.63 86.49 79.64 33.78 86.24 78.64 33.67 86.16 77.11 2 0 -6.59-999 ?-999 ?-999 ? O2 GOL L 116s mPRO^L 32 32.65 88.38 79.02 33.50 88.78 78.65 30.30 88.87 78.50 30.47 88.66 77.30 31.49 89.14 79.41 31.95 90.60 79.25 3 0 6.36-999 ?-999 ?-999 ? O2 GOL L 116 mVAL^L 33 29.10 88.87 79.06 29.11 88.99 80.05 27.58 90.01 77.54 27.41 91.07 78.18 27.90 88.69 78.27 26.69 88.29 79.14 3 0 6.07-999 ?-999 ?-999 ? O2 GOL L 116 mPRO^L 34 27.52 89.98 76.20 27.71 89.11 75.75 25.87 91.82 76.05 24.88 91.09 76.17 27.18 91.23 75.51 26.99 90.79 74.05 3 0 -5.31-999 ?-999 ?-999 ? O2 GOL L 116s mGLY^L 35 25.89 93.08 76.43 26.79 93.52 76.34 24.38 93.64 78.39 23.45 94.30 78.84 24.71 93.76 76.91-999.99-999.99-999.99 1 0 9.07-999 ?-999 ?-999 ? O2 GOL L 116 mLEU^L 36 25.11 92.80 79.13 25.84 92.33 78.62 26.13 92.80 81.37 26.88 91.88 81.63 24.86 92.59 80.55 24.31 91.20 80.80 3 0 10.52-999 ?-999 ?-999 ? O2 GOL L 116 mGLU^L 37 26.34 94.04 81.78 25.61 94.68 81.55 27.78 93.57 83.75 26.86 93.35 84.54 27.56 94.43 82.51 27.46 95.89 82.94 2 0 11.65-999 ?-999 ?-999 ? O2 GOL L 116 mGLY^L 38 28.98 93.04 83.88 29.62 93.24 83.14 28.91 90.77 85.01 29.29 90.02 85.91 29.31 92.24 85.05-999.99-999.99-999.99 1 0 12.63-999 ?-999 ?-999 ? O2 GOL L 116 mGLN^L 39 28.19 90.35 83.97 27.94 91.05 83.30 28.72 88.27 82.84 29.27 88.90 81.92 27.80 88.96 83.87 26.33 88.83 83.54 2 0 11.27-999 ?-999 ?-999 ? O2 GOL L 116 mVAL^L 40 28.90 86.96 83.01 28.40 86.56 83.78 29.16 84.93 81.62 28.17 84.42 82.16 29.78 86.22 82.14 31.09 85.83 82.85 3 0 9.40-999 ?-999 ?-999 ? O3 GOL L 116 mGLN^L 41 29.78 84.40 80.57 30.57 84.94 80.27 30.57 82.53 79.31 31.54 83.23 78.97 29.35 83.16 79.93 28.31 83.44 78.83 2 0 -7.85-999 ?-999 ?-999 ? O3 GOL L 116s mGLY^L 42 30.55 81.21 79.14 29.73 80.74 79.49 31.53 79.02 78.46 30.45 78.46 78.26 31.64 80.53 78.48-999.99-999.99-999.99 1 0 8.36-999 ?-999 ?-999 ? O3 GOL L 116 mILE^L 43 32.67 78.39 78.68 33.43 79.00 78.91 33.75 76.42 79.66 34.76 77.06 79.97 32.79 76.94 78.60 33.26 76.55 77.16 3 0 11.46-999 ?-999 ?-999 ? O3 GOL L 116 mLYS^L 44 33.41 75.28 80.24 32.51 74.92 79.98 34.79 73.37 80.43 34.01 72.56 79.95 34.27 74.60 81.17 33.51 74.19 82.41 2 0 15.13-999 ?-999 ?-999 ? O3 GOL L 116 mMETL 45 36.10 73.25 80.35 36.61 74.00 80.77 37.52 71.33 80.74 38.42 71.88 81.41 36.74 72.13 79.71 37.62 72.62 78.58 2 0 16.19-999 ?-999 ?-999 ? O2 SO4 K 15 mGLU^L 46 37.20 70.05 80.84 36.51 69.75 80.19 38.79 68.19 81.19 38.68 67.87 80.00 37.82 69.17 81.83 36.73 68.38 82.57 2 0 16.90-999 ?-999 ?-999 ? O2 SO4 K 15 mGLU^L 47 39.76 67.72 81.98 39.78 68.12 82.90 39.93 65.53 80.94 38.91 65.15 81.50 40.71 66.71 81.49 41.60 66.18 82.62 2 0 16.23-999 ?-999 ?-999 ? O2 SO4 K 15 mGLY^L 48 40.39 64.96 79.84 41.21 65.38 79.44 38.74 64.14 78.17 38.24 63.23 77.51 39.72 63.81 79.28-999.99-999.99-999.99 1 0 13.67-999 ?-999 ?-999 ? O2 SO4 K 15 mGLY^L 49 38.43 65.43 78.00 38.82 66.05 78.69 36.16 66.27 77.18 35.47 66.67 76.25 37.59 65.89 76.91-999.99-999.99-999.99 1 0 11.34-999 ?-999 ?-999 ? O2 SO4 K 15 mVAL^L 50 35.68 66.14 78.41 36.32 65.77 79.08 34.28 68.07 78.78 35.23 68.70 79.23 34.32 66.54 78.72 33.82 65.93 80.06 3 0 13.71-999 ?-999 ?-999 ? O2 SO4 K 15 mALA^L 51 33.20 68.65 78.26 32.57 68.00 77.84 31.55 70.37 78.76 30.68 69.50 78.67 32.97 70.10 78.29 33.22 70.74 76.95 2 0 14.79-999 ?-999 ?-999 ? O2 SO4 K 15 mSER^L 52 31.34 71.57 79.30 32.16 72.15 79.38 29.85 73.49 79.56 30.82 74.22 79.57 30.03 71.98 79.74 29.80 71.56 81.18 2 0 15.93-999 ?-999 ?-999 ? O3 GOL L 116 mSER^L 53 28.61 73.93 79.37 27.92 73.21 79.37 28.33 76.11 80.50 27.99 75.55 81.54 28.33 75.35 79.18 26.98 75.52 78.50 2 0 12.76-999 ?-999 ?-999 ? O3 GOL L 116 mVAL^L 54 28.76 77.37 80.47 29.10 77.66 79.58 27.82 79.39 81.27 28.08 80.15 80.35 28.75 78.25 81.65 30.14 78.80 82.00 3 0 12.03-999 ?-999 ?-999 ? O3 GOL L 116 mASN^L 55 26.68 79.46 81.96 26.58 78.76 82.66 25.28 80.70 80.24 25.28 81.82 79.71 25.68 80.49 81.71 26.15 81.82 82.33 2 0 11.40-999 ?-999 ?-999 ? O3 GOL L 116 mMETL 56 24.94 79.61 79.56 24.98 78.77 80.10 23.16 79.06 78.11 22.86 78.09 78.80 24.54 79.65 78.17 25.49 78.82 77.32 2 0 9.99-999 ?-999 ?-999 ? O3 GOL L 116 mALA^L 57 22.32 79.65 77.27 22.74 80.37 76.71 20.61 78.42 76.01 19.68 77.61 76.08 20.92 79.26 77.22 20.00 80.48 77.26 2 0 12.08-999 ?-999 ?-999 ? O3 GOL L 116 mTHR^L 58 21.37 78.58 74.92 22.14 79.20 75.04 22.17 76.91 73.09 21.96 76.25 72.06 21.07 77.87 73.67 20.86 78.90 72.63 2 0 12.06-999 ?-999 ?-999 ? O3 GOL L 116 mLEU^L 59 23.37 76.89 73.69 23.47 77.58 74.41 24.72 75.13 74.52 24.91 75.66 75.62 24.42 75.95 73.30 25.69 76.66 72.85 3 0 11.60-999 ?-999 ?-999 ? O3 GOL L 116 mVAL^L 60 24.68 73.81 74.33 24.42 73.53 73.41 26.30 72.18 74.94 26.28 71.25 74.15 25.00 72.86 75.37 23.85 71.83 75.56 3 0 14.46-999 ?-999 ?-999 ? O3 GOL L 116 mTYR^L 61 27.42 72.67 75.46 27.31 73.45 76.08 28.82 70.76 75.87 28.33 70.64 76.99 28.71 72.08 75.14 29.86 72.99 75.54 3 0 14.44-999 ?-999 ?-999 ? O3 GOL L 116 mGLU^L 62 29.41 69.77 75.21 29.75 70.04 74.31 30.94 67.84 75.63 31.34 67.06 76.47 29.55 68.42 75.75 28.50 67.49 75.12 2 0 13.77-999 ?-999 ?-999 ? O2 SO4 K 15 mSER^L 63 31.72 68.24 74.63 31.30 68.86 73.97 33.97 68.70 73.79 33.48 69.55 73.05 33.09 67.75 74.56 33.16 66.37 73.89 2 0 10.72-999 ?-999 ?-999 ? O2 SO4 K 15 mTRP^L 64 35.28 68.54 73.99 35.50 67.79 74.62 37.46 68.46 72.95 37.75 67.45 73.60 36.28 69.34 73.36 36.75 70.44 74.32 3 0 9.43-999 ?-999 ?-999 ? O2 SO4 K 15 mLYS^L 65 38.13 68.86 71.88 37.76 69.69 71.46 40.22 69.19 70.72 39.73 70.09 70.04 39.30 68.16 71.39 38.86 67.11 70.36 2 0 -7.12-999 ?-999 ?-999 ? O2 SO4 K 15s mGLN^L 66 41.52 69.06 70.93 41.78 68.32 71.55 43.17 69.17 69.13 43.64 68.05 69.31 42.47 69.93 70.27 43.46 70.51 71.28 2 0 8.70-999 ?-999 ?-999 ? O2 SO4 K 15 mGLU^L 67 43.19 69.78 67.94 42.73 70.66 67.95 44.75 70.28 66.17 44.28 71.26 65.57 43.85 69.20 66.76 42.80 68.69 65.74 2 0 -6.22-999 ?-999 ?-999 ? O2 GOL K 117s mGLY^L 68 46.06 70.12 66.34 46.32 69.26 66.79 46.72 72.31 66.79 46.63 72.14 68.01 47.03 71.13 65.91-999.99-999.99-999.99 1 0 -3.46-999 ?-999 ?-999 ? O3 GOL K 117s mTHR^L 69 46.49 73.49 66.20 46.61 73.48 65.21 44.59 74.97 66.82 44.15 76.10 67.06 46.10 74.68 66.97 46.93 75.95 66.57 2 0 -3.82-999 ?-999 ?-999 ? O2 GOL K 117s mLYS^L 70 43.81 73.96 66.42 44.30 73.10 66.24 41.73 73.52 67.50 42.27 72.57 68.09 42.37 74.11 66.26 41.83 73.32 65.07 2 0 -5.06-999 ?-999 ?-999 ? O2 GOL K 117s mLEU^L 71 40.60 74.08 67.87 40.33 74.85 67.29 38.47 73.21 68.42 37.81 74.04 67.78 39.81 73.61 69.01 39.61 74.70 70.06 3 0 8.00-999 ?-999 ?-999 ? C1 GOL L 117 mILE^L 72 38.09 71.96 68.63 38.74 71.43 69.17 35.91 71.24 69.31 36.25 70.57 70.25 36.85 71.40 68.11 37.06 70.01 67.47 3 0 7.78-999 ?-999 ?-999 ? O4 SO4 K 15 mLEU^L 73 34.76 71.88 69.27 34.62 72.39 68.42 32.52 71.19 69.80 32.10 71.49 68.69 33.77 71.84 70.35 33.49 73.26 70.85 3 0 9.95-999 ?-999 ?-999 ? O2 SO4 K 15 mTHR^L 74 31.94 70.29 70.60 32.39 70.20 71.49 29.71 69.58 71.30 30.00 69.67 72.49 30.78 69.50 70.22 31.18 68.03 70.07 2 0 9.63-999 ?-999 ?-999 ? O3 SO4 K 15 mGLY^L 75 28.46 69.55 70.87 28.35 69.48 69.88 26.05 69.63 71.06 25.96 69.18 69.91 27.36 69.60 71.80-999.99-999.99-999.99 1 0 12.81-999 ?-999 ?-999 ? O3 SO4 K 15 mLYS^L 76 25.06 70.20 71.71 25.32 70.53 72.62 23.41 71.82 71.07 23.79 72.61 71.94 23.73 70.34 71.18 22.74 69.70 72.13 2 0 15.52-999 ?-999 ?-999 ? O3 SO4 K 15 mSER^L 77 22.78 72.19 69.96 22.59 71.44 69.33 20.88 73.71 69.60 20.26 73.01 68.80 22.40 73.59 69.71 23.06 74.10 68.43 2 0 14.94-999 ?-999 ?-999 ? O3 GOL L 116 mILE^L 78 20.31 74.61 70.39 20.94 75.14 70.96 18.50 76.02 69.56 19.11 77.07 69.64 18.89 74.82 70.43 18.43 75.09 71.88 3 0 15.90-999 ?-999 ?-999 ? O3 GOL L 116 mGLY^L 79 17.47 75.89 68.74 17.05 74.98 68.70 15.98 76.70 66.96 16.01 75.64 66.38 17.02 77.03 67.98-999.99-999.99-999.99 1 0 16.38-999 ?-999 ?-999 ? O3 GOL L 116 mASN^L 80 15.04 77.63 66.79 15.14 78.41 67.41 13.22 76.24 65.81 12.85 75.71 64.77 13.98 77.54 65.78 14.59 77.79 64.39 2 0 -19.26-999 ?-999 ?-999 ? O3 GOL L 116s mGLY^L 81 12.99 75.71 67.01 13.39 76.21 67.77 12.96 73.18 67.06 12.33 72.12 67.08 12.22 74.48 67.16-999.99-999.99-999.99 1 0 21.80-999 ?-999 ?-999 ? O3 GOL L 116 mGLN^L 82 14.28 73.24 66.96 14.63 74.17 66.95 16.23 72.06 67.93 16.65 73.13 68.36 15.13 72.05 66.89 15.84 72.00 65.54 2 0 21.17-999 ?-999 ?-999 ? O3 GOL L 116 mTHR^L 83 16.71 70.86 68.28 16.19 70.11 67.86 18.71 69.65 68.37 18.36 68.48 68.27 17.87 70.64 69.16 17.45 70.12 70.52 2 0 19.92-999 ?-999 ?-999 ? O3 GOL L 116 mILE^L 84 19.82 70.13 67.82 20.02 71.08 68.07 22.10 69.29 67.40 22.56 70.18 68.10 20.67 69.34 66.92 20.64 69.98 65.52 3 0 16.54-999 ?-999 ?-999 ? O3 SO4 K 15 mGLU^L 85 22.82 68.23 67.02 22.32 67.55 66.48 24.99 69.19 66.56 24.66 69.43 65.38 24.23 68.12 67.37 24.75 66.72 67.01 2 0 12.95-999 ?-999 ?-999 ? O3 SO4 K 15 mPHE^L 86 25.94 69.87 67.20 26.01 69.65 68.17 28.25 70.49 66.78 28.57 69.85 67.80 26.81 70.85 66.51 26.55 72.30 66.95 3 0 11.65-999 ?-999 ?-999 ? O3 SO4 K 15 mVAL^L 87 29.11 70.88 65.83 28.66 71.27 65.03 31.12 72.08 65.43 30.87 72.46 64.28 30.56 70.74 65.93 31.08 69.60 65.10 3 0 8.69-999 ?-999 ?-999 ? O3 SO4 K 15 mASP^L 88 31.78 72.82 66.31 31.84 72.41 67.22 33.89 73.96 65.99 34.44 73.32 66.88 32.38 74.11 65.97 32.03 75.17 67.00 2 0 8.10-999 ?-999 ?-999 ? C1 GOL L 117 mTHR^L 89 34.56 74.58 65.02 33.97 75.07 64.37 36.50 75.99 65.09 36.11 76.88 64.33 36.01 74.56 64.92 36.45 74.04 63.57 2 0 -4.77-999 ?-999 ?-999 ? C1 GOL L 117s mMETL 90 37.36 76.21 66.09 37.59 75.38 66.61 39.43 77.46 66.30 40.01 76.44 66.63 37.91 77.53 66.39 37.62 77.92 67.85 2 0 4.17-999 ?-999 ?-999 ? C3 GOL L 117 mASP^L 91 40.08 78.57 65.93 39.49 79.31 65.61 41.90 79.12 67.42 41.26 80.04 67.93 41.53 78.65 66.00 42.06 79.70 65.03 2 0 -4.92-999 ?-999 ?-999 ? C3 GOL L 117s mILE^L 92 42.90 78.50 68.04 43.26 77.71 67.53 44.48 79.95 69.04 45.49 79.62 68.44 43.40 78.93 69.35 43.99 77.79 70.21 3 0 8.58-999 ?-999 ?-999 ? O2 GOL K 117 mLYS^L 93 44.25 81.20 69.39 43.38 81.33 69.88 46.18 82.49 70.20 47.34 82.80 69.94 45.18 82.26 69.09 44.40 83.55 68.83 2 0 9.85-999 ?-999 ?-999 ? O3 GOL L 117 mARG^L 94 45.73 82.32 71.43 44.76 82.05 71.47 46.05 81.65 73.73 44.85 81.50 73.87 46.57 82.51 72.62 46.50 83.94 73.05 2 0 -7.29-999 ?-999 ?-999 ? O3 SO4 L 17s mLEU^L 95 46.95 81.07 74.50 47.89 81.25 74.23 47.62 80.48 76.71 48.79 80.15 76.51 46.58 80.25 75.64 46.51 78.77 75.25 3 0 7.19-999 ?-999 ?-999 ? O3 SO4 L 17 mTHR^L 96 47.22 81.08 77.83 46.26 81.36 77.82 47.45 80.78 80.21 46.35 80.23 80.14 48.14 81.29 78.96 48.48 82.79 79.17 2 0 -4.77-999 ?-999 ?-999 ? O1 SO4 L 17s mALA^L 97 48.08 80.96 81.36 48.97 81.41 81.27 46.19 81.25 82.92 45.31 80.69 83.56 47.50 80.54 82.64 48.51 80.82 83.76 2 0 5.62-999 ?-999 ?-999 ? O1 SO4 L 17 mASP^L 98 46.02 82.47 82.42 46.77 82.77 81.84 43.90 83.56 81.54 42.74 83.88 81.78 44.84 83.28 82.69 45.29 84.68 83.09 2 0 -4.30-999 ?-999 ?-999 ? O1 SO4 L 17s mSER^L 99 44.39 83.45 80.30 45.33 83.14 80.26 43.57 82.72 78.03 44.53 81.97 77.87 43.58 83.79 79.12 44.09 85.09 78.51 2 0 -4.72-999 ?-999 ?-999 ? O1 SO4 L 17s mLEU^L 100 42.46 82.68 77.29 41.76 83.32 77.60 41.62 82.71 75.11 40.56 83.30 75.35 42.26 81.81 76.15 41.33 80.65 76.44 3 0 7.40-999 ?-999 ?-999 ? O3 SO4 L 17 mVAL^L 101 42.28 82.84 73.97 43.14 82.35 73.90 41.50 82.75 71.72 42.41 82.03 71.27 41.75 83.65 72.92 42.68 84.82 72.54 3 0 8.38-999 ?-999 ?-999 ? O3 SO4 L 17 mLEU^L 102 40.26 82.77 71.24 39.63 83.37 71.73 39.41 82.87 68.94 38.98 84.00 69.15 39.85 81.97 70.09 38.71 81.04 70.45 3 0 7.99-999 ?-999 ?-999 ? O3 GOL L 117 mASP^L 103 39.54 82.36 67.72 40.01 81.47 67.69 37.95 82.21 65.91 38.14 81.02 65.64 39.04 83.05 66.53 40.13 83.29 65.50 2 0 -4.84-999 ?-999 ?-999 ? O3 GOL L 117s mASN^L 104 36.81 82.85 65.68 36.79 83.79 66.02 35.29 83.05 63.78 34.49 84.00 63.89 35.69 82.22 65.01 34.52 82.10 65.96 2 0 3.87-999 ?-999 ?-999 ? O3 GOL L 117 mGLN^L 105 35.84 82.68 62.63 36.44 81.88 62.72 35.84 84.82 61.43 35.14 85.59 60.78 35.61 83.33 61.37 34.22 82.98 60.81 2 0 -3.76-999 ?-999 ?-999 ? O3 GOL L 117s mGLY^L 106 36.87 85.22 62.17 37.34 84.49 62.66 36.74 87.34 63.47 37.12 88.50 63.68 37.26 86.63 62.25-999.99-999.99-999.99 1 0 5.97-999 ?-999 ?-999 ? O3 GOL L 117 mMETL 107 35.85 86.69 64.22 35.55 85.82 63.83 36.24 86.64 66.61 36.30 85.43 66.78 35.37 87.21 65.50 33.92 86.83 65.75 2 0 6.40-999 ?-999 ?-999 ? O1 GOL L 116 mGLU^L 108 36.92 87.51 67.36 36.78 88.47 67.10 36.97 86.96 69.72 36.14 87.81 70.04 37.78 87.11 68.45 38.87 88.16 68.68 2 0 6.18-999 ?-999 ?-999 ? C1 GOL L 116 mILE^L 109 37.17 85.85 70.41 37.83 85.23 69.98 37.63 85.47 72.69 38.53 84.62 72.58 36.51 85.55 71.68 35.70 84.24 71.62 3 0 5.05-999 ?-999 ?-999 ? C1 GOL L 116 mARG^L 110 37.61 86.40 73.64 36.84 87.03 73.59 38.08 86.02 75.98 37.21 86.67 76.53 38.65 86.46 74.65 39.19 87.88 74.73 2 0 7.51-999 ?-999 ?-999 ? C1 GOL L 116 mTYR^L 111 38.58 84.89 76.47 39.28 84.46 75.90 39.14 84.56 78.85 40.34 84.49 78.63 38.15 84.34 77.73 37.99 82.85 77.63 3 0 9.41-999 ?-999 ?-999 ? O3 SO4 L 17 mALA^L 112 38.62 84.74 80.06 37.62 84.80 80.06 39.23 83.52 82.00 38.10 82.99 81.99 39.44 84.84 81.26 39.00 86.04 82.13 2 0 8.04-999 ?-999 ?-999 ? O2 SO4 L 17 mLYS^L 113 40.27 82.97 82.62 41.14 83.45 82.51 39.40 82.12 84.71 39.70 83.15 85.32 40.10 81.76 83.39 41.43 81.05 83.66 2 0 8.97-999 ?-999 ?-999 ? O1 SO4 L 17 mGLN^L 114 38.48 81.26 85.12 38.39 80.47 84.53 37.92 80.29 87.24 37.99 79.15 86.78 37.68 81.47 86.32 36.21 81.60 85.88 2 0 12.26-999 ?-999 ?-999 ? O1 SO4 L 17 mLYS^L 115 38.06 80.56 88.54 38.00 81.54 88.76 37.03 78.66 89.66 37.06 77.44 89.45 38.28 79.51 89.54 38.63 80.11 90.91 2 0 14.39-999 ?-999 ?-999 ? O1 SO4 L 17 mALA^M 23 33.58 131.86 23.39 32.71 132.34 23.24 34.87 129.78 22.89 33.86 129.09 22.84 34.87 131.14 23.62 35.12 130.96 25.10 2 0 18.24-999 ?-999 ?-999 ? O3 GOL N 116 mSER^M 24 36.01 129.43 22.32 36.74 130.10 22.42 36.84 127.15 22.54 37.69 127.50 23.36 36.17 128.18 21.61 37.05 128.39 20.39 2 0 18.13-999 ?-999 ?-999 ? O3 GOL M 116 mILE^M 25 36.46 125.90 22.39 35.75 125.78 21.69 38.41 124.43 22.64 39.14 123.68 23.28 37.01 124.81 23.16 36.07 123.62 23.16 3 0 14.42-999 ?-999 ?-999 ? O3 GOL M 116 mVAL^M 26 38.80 124.96 21.49 38.13 125.57 21.07 41.21 125.22 21.79 41.18 126.39 22.16 40.11 124.66 20.90 40.23 125.21 19.46 3 0 15.80-999 ?-999 ?-999 ? O3 GOL M 116 mGLY^M 27 42.15 124.35 22.16 42.03 123.43 21.81 43.71 123.57 23.88 43.30 122.45 23.66 43.26 124.74 23.02-999.99-999.99-999.99 1 0 15.13-999 ?-999 ?-999 ? O3 GOL M 116 mSER^M 28 44.57 123.86 24.84 44.85 124.82 24.87 44.45 123.13 27.14 44.57 124.23 27.67 45.06 122.86 25.77 46.59 122.89 25.84 2 0 12.99-999 ?-999 ?-999 ? O3 GOL M 116 mTRP^M 29 43.80 122.10 27.67 43.86 121.27 27.11 43.73 121.19 29.92 43.83 119.98 29.66 43.07 122.13 28.93 41.64 121.67 28.65 3 0 10.22-999 ?-999 ?-999 ? O3 GOL M 116 mVAL^M 30 44.15 121.73 31.07 43.89 122.69 31.19 44.42 121.12 33.49 43.71 122.07 33.83 44.92 120.97 32.06 46.41 121.36 32.01 3 0 9.84-999 ?-999 ?-999 ? O3 GOL M 116 mGLU^M 31 44.78 120.15 34.31 45.33 119.44 33.88 45.59 119.58 36.50 46.47 118.93 35.93 44.42 120.13 35.72 43.21 119.23 35.96 2 0 9.65-999 ?-999 ?-999 ? O3 GOL M 116 mPRO^M 32 45.61 119.82 37.81 44.86 120.38 38.18 46.63 117.72 38.60 45.53 117.16 38.58 46.71 119.25 38.60 46.47 119.80 40.00 3 0 12.01-999 ?-999 ?-999 ? O3 GOL M 116 mVAL^M 33 47.77 117.07 38.62 48.59 117.64 38.61 47.50 115.11 40.05 48.23 115.44 40.99 47.80 115.62 38.65 49.16 115.07 38.21 3 0 11.63-999 ?-999 ?-999 ? O3 GOL M 116 mPRO^M 34 46.40 114.32 40.21 45.85 114.19 39.39 47.29 112.96 42.07 47.89 112.18 41.34 46.10 113.72 41.53 44.96 112.75 41.20 3 0 12.21-999 ?-999 ?-999 ? O3 GOL M 116 mGLY^M 35 47.68 113.21 43.32 47.12 113.90 43.79 50.23 112.96 43.51 51.19 112.47 44.08 48.82 112.53 43.92-999.99-999.99-999.99 1 0 15.81-999 ?-999 ?-999 ? O3 GOL M 116 mLEU^M 36 50.37 113.84 42.51 49.50 114.11 42.08 51.68 115.87 42.09 51.27 116.51 41.12 51.68 114.35 42.09 52.07 113.83 40.71 3 0 16.63-999 ?-999 ?-999 ? O3 GOL M 116 mGLU^M 37 52.15 116.43 43.20 52.48 115.77 43.88 53.11 118.57 42.36 54.21 118.07 42.03 52.19 117.88 43.38 52.61 118.21 44.82 2 0 18.34-999 ?-999 ?-999 ? O3 GOL M 116 mGLY^M 38 52.63 119.69 41.83 51.72 119.94 42.15 53.30 120.02 39.42 53.96 120.59 38.56 53.37 120.49 40.86-999.99-999.99-999.99 1 0 18.67-999 ?-999 ?-999 ? O3 GOL M 116 mGLN^M 39 52.51 118.99 39.16 52.03 118.64 39.97 50.97 118.71 37.29 50.03 118.80 38.06 52.36 118.42 37.82 52.53 116.91 37.91 2 0 15.81-999 ?-999 ?-999 ? O3 GOL M 116 mVAL^M 40 50.86 118.88 35.98 51.72 118.88 35.48 49.38 118.01 34.24 50.34 117.50 33.69 49.54 119.04 35.35 49.31 120.46 34.78 3 0 12.80-999 ?-999 ?-999 ? O3 GOL M 116 mGLN^M 41 48.14 117.71 33.94 47.46 118.19 34.49 46.55 117.23 32.24 45.78 117.98 32.85 47.82 116.76 32.89 47.56 115.38 33.49 2 0 9.89-999 ?-999 ?-999 ? O3 GOL M 116 mGLY^M 42 46.31 116.78 31.03 46.99 116.17 30.63 45.00 116.75 28.93 45.63 115.77 28.53 45.10 117.17 30.37-999.99-999.99-999.99 1 0 7.69-999 ?-999 ?-999 ? O3 GOL M 116 mILE^M 43 44.27 117.55 28.15 43.95 118.39 28.60 44.12 118.46 25.89 43.67 119.54 26.25 43.97 117.24 26.78 42.51 116.68 26.65 3 0 8.24-999 ?-999 ?-999 ? C3 GOL M 116 mLYS^M 44 44.77 118.27 24.75 45.13 117.35 24.64 43.96 119.05 22.62 44.03 117.99 22.00 44.93 119.32 23.76 46.35 119.35 23.26 2 0 11.71-999 ?-999 ?-999 ? C3 GOL M 116 mMETM 45 43.08 120.00 22.35 43.18 120.81 22.93 42.35 120.90 20.20 42.44 122.12 20.43 42.07 119.90 21.31 40.70 120.13 21.95 2 0 12.25-999 ?-999 ?-999 ? O1 GOL M 116 mGLU^M 46 42.57 120.38 18.99 42.42 119.39 18.94 41.89 121.36 16.81 40.95 120.56 16.73 42.98 121.19 17.85 44.17 120.51 17.16 2 0 15.63-999 ?-999 ?-999 ? O1 GOL M 116 mGLU^M 47 42.01 122.40 16.02 42.74 123.03 16.28 41.34 121.40 14.01 42.49 120.96 13.82 41.14 122.60 14.87 41.58 123.79 14.01 2 0 15.59-999 ?-999 ?-999 ? O1 GOL M 117 mGLY^M 48 40.25 120.88 13.48 39.41 121.39 13.68 39.83 118.45 13.45 39.59 117.41 12.86 40.28 119.67 12.66-999.99-999.99-999.99 1 0 13.34-999 ?-999 ?-999 ? O1 GOL M 117 mGLY^M 49 39.76 118.57 14.77 40.09 119.43 15.14 40.22 116.55 16.25 39.83 115.66 16.98 39.22 117.50 15.59-999.99-999.99-999.99 1 0 10.48-999 ?-999 ?-999 ? O1 GOL M 117 mVAL^M 50 41.51 116.75 16.02 41.71 117.49 15.38 42.59 116.32 18.14 42.61 117.50 18.48 42.51 115.92 16.68 43.92 116.08 16.04 3 0 12.27-999 ?-999 ?-999 ? O1 GOL M 117 mALA^M 51 42.62 115.32 19.00 42.45 114.43 18.59 44.07 114.69 20.76 44.32 113.60 20.16 42.86 115.52 20.42 41.67 115.13 21.27 2 0 10.53-999 ?-999 ?-999 ? O1 GOL M 116 mSER^M 52 44.85 115.19 21.71 44.55 116.08 22.07 46.19 114.69 23.69 45.76 115.68 24.25 46.03 114.49 22.18 47.27 114.95 21.43 2 0 10.98-999 ?-999 ?-999 ? O1 GOL M 116 mSER^M 53 46.78 113.70 24.33 47.08 112.96 23.73 48.11 114.62 26.17 49.13 114.68 25.49 46.98 113.71 25.76 47.31 112.29 26.22 2 0 9.88-999 ?-999 ?-999 ? C3 GOL M 116 mVAL^M 54 47.94 115.32 27.28 47.02 115.25 27.68 49.40 115.43 29.15 48.61 115.40 30.09 49.00 116.13 27.86 48.56 117.60 28.13 3 0 11.39-999 ?-999 ?-999 ? C3 GOL M 116 mASN^M 55 50.58 114.84 29.17 51.05 114.86 28.28 50.26 113.13 30.97 49.99 113.15 32.17 51.15 114.21 30.36 51.49 115.30 31.41 2 0 12.63-999 ?-999 ?-999 ? C3 GOL M 116 mMETM 56 49.76 112.23 30.13 49.97 112.41 29.17 49.54 109.82 29.94 49.22 109.49 28.80 48.98 111.08 30.59 47.49 111.28 30.35 2 0 10.43-999 ?-999 ?-999 ? C3 GOL M 116 mALA^M 57 50.40 109.14 30.68 50.49 109.52 31.60 50.38 106.85 29.51 50.78 106.38 28.44 51.15 107.95 30.24 51.87 107.34 31.45 2 0 13.33-999 ?-999 ?-999 ? C3 GOL M 116 mTHR^M 58 49.26 106.46 30.10 49.01 107.03 30.88 47.36 105.63 28.66 46.92 104.74 27.95 48.46 105.32 29.65 47.81 104.65 30.90 2 0 12.21-999 ?-999 ?-999 ? O1 GOL M 116 mLEU^M 59 46.87 106.86 28.63 47.31 107.50 29.26 46.32 107.93 26.51 47.13 108.85 26.64 45.79 107.20 27.74 44.76 108.11 28.41 3 0 8.92-999 ?-999 ?-999 ? O1 GOL M 116 mVAL^M 60 45.89 107.48 25.34 45.33 106.66 25.40 44.92 108.69 23.51 44.17 107.96 22.88 46.23 108.14 24.08 46.91 107.18 23.10 3 0 9.92-999 ?-999 ?-999 ? O1 GOL M 116 mTYR^M 61 44.62 109.96 23.78 45.26 110.41 24.41 43.74 110.79 21.71 44.90 110.90 21.32 43.47 110.63 23.20 43.18 111.98 23.88 3 0 -7.73-999 ?-999 ?-999 ? O1 GOL M 116s mGLU^M 62 42.70 110.75 20.89 41.82 110.66 21.36 41.94 111.82 18.75 42.35 112.45 17.77 42.85 110.81 19.42 42.64 109.42 18.81 2 0 10.28-999 ?-999 ?-999 ? O1 GOL M 116 mSER^M 63 40.71 111.98 19.25 40.49 111.39 20.03 38.83 113.59 19.67 38.63 113.10 20.79 39.79 112.96 18.67 38.97 112.33 17.53 2 0 8.86-999 ?-999 ?-999 ? O1 GOL M 117 mTRP^M 64 38.31 114.75 19.28 38.73 115.12 18.45 36.17 115.92 19.03 36.46 116.25 17.87 37.24 115.42 20.00 37.76 116.60 20.83 3 0 8.24-999 ?-999 ?-999 ? O1 GOL M 117 mLYS^M 65 34.93 115.98 19.52 34.84 115.62 20.45 32.91 117.21 19.77 32.68 116.71 20.87 33.82 116.52 18.79 33.02 115.41 18.09 2 0 6.77-999 ?-999 ?-999 ? O1 GOL M 117 mGLN^M 66 32.40 118.36 19.38 32.72 118.68 18.49 30.16 119.20 19.44 30.15 119.77 18.35 31.46 119.10 20.22 31.97 120.49 20.56 2 0 9.28-999 ?-999 ?-999 ? O1 GOL M 117 mGLU^M 67 29.08 118.66 20.01 29.27 118.22 20.88 26.85 119.39 20.42 26.62 118.86 21.52 27.75 118.71 19.40 27.26 117.30 19.10 2 0 9.41-999 ?-999 ?-999 ? O1 GOL M 117 mGLY^M 68 26.43 120.61 20.12 26.67 120.92 19.20 26.61 121.71 22.20 27.72 122.19 21.96 25.67 121.42 21.06-999.99-999.99-999.99 1 0 13.11-999 ?-999 ?-999 ? O1 GOL M 117 mTHR^M 69 26.20 121.35 23.41 25.27 120.98 23.43 27.55 120.12 25.11 27.99 119.96 26.27 27.05 121.49 24.60 26.34 122.27 25.70 2 0 12.83-999 ?-999 ?-999 ? O3 GOL N 116 mLYS^M 70 27.50 119.13 24.22 27.06 119.38 23.35 29.44 117.69 23.89 29.70 118.16 22.78 28.03 117.81 24.49 27.10 116.74 23.92 2 0 11.21-999 ?-999 ?-999 ? O1 GOL M 117 mLEU^M 71 30.37 117.09 24.65 30.04 116.82 25.56 31.93 115.35 24.10 31.57 114.61 25.02 31.72 116.85 24.20 32.74 117.46 25.17 3 0 9.38-999 ?-999 ?-999 ? O1 GOL M 116 mILE^M 72 32.47 114.91 22.97 32.70 115.62 22.30 34.20 113.33 22.52 34.75 113.96 21.63 32.71 113.50 22.74 31.95 112.95 21.50 3 0 6.83-999 ?-999 ?-999 ? O1 GOL M 117 mLEU^M 73 34.85 112.52 23.35 34.26 112.08 24.03 36.55 110.85 22.92 35.85 109.97 23.43 36.29 112.29 23.24 36.98 112.64 24.56 3 0 5.43-999 ?-999 ?-999 ? O1 GOL M 116 mTHR^M 74 37.57 110.60 22.09 38.04 111.41 21.75 39.42 109.05 21.84 40.21 110.01 21.77 37.94 109.24 21.72 37.51 108.84 20.27 2 0 6.77-999 ?-999 ?-999 ? O1 GOL M 116 mGLY^M 75 39.78 107.79 22.01 39.03 107.13 22.04 41.30 105.96 22.50 40.39 105.19 22.29 41.17 107.40 22.13-999.99-999.99-999.99 1 0 7.89-999 ?-999 ?-999 ? O1 GOL M 116 mLYS^M 76 42.45 105.60 23.05 43.12 106.34 23.16 43.51 104.19 24.72 44.31 105.11 24.97 42.69 104.24 23.45 43.38 103.45 22.33 2 0 9.61-999 ?-999 ?-999 ? O1 GOL M 116 mSER^M 77 43.29 103.15 25.51 42.57 102.53 25.20 45.00 101.79 26.50 44.65 100.88 25.76 44.06 102.94 26.75 43.13 102.67 27.94 2 0 10.29-999 ?-999 ?-999 ? O1 GOL M 116 mILE^M 78 46.19 101.84 27.10 46.28 102.65 27.69 47.40 100.01 28.21 47.65 100.57 29.29 47.24 100.83 26.93 48.61 101.50 26.64 3 0 12.44-999 ?-999 ?-999 ? O1 GOL H 116 mGLY^M 79 47.30 98.69 28.08 47.15 98.40 27.13 48.74 97.04 29.26 49.75 97.55 28.77 47.40 97.76 29.21-999.99-999.99-999.99 1 0 10.36-999 ?-999 ?-999 ? O1 GOL H 116 mASN^M 80 48.75 95.85 29.85 47.86 95.54 30.21 50.45 94.96 28.51 51.59 95.31 28.17 49.99 95.09 29.95 49.79 93.72 30.62 2 0 9.91-999 ?-999 ?-999 ? O1 GOL I 117 mGLY^M 81 49.52 94.50 27.67 48.69 94.19 28.13 48.54 95.14 25.51 48.72 96.14 24.80 49.71 94.46 26.22-999.99-999.99-999.99 1 0 11.46-999 ?-999 ?-999 ? O1 GOL I 117 mGLN^M 82 47.33 94.61 25.75 47.37 93.90 26.44 45.68 96.50 25.04 45.37 97.09 26.08 46.08 95.02 25.08 44.91 94.24 25.71 2 0 11.27-999 ?-999 ?-999 ? O1 GOL I 117 mTHR^M 83 45.70 97.10 23.85 46.08 96.54 23.11 43.73 98.36 23.26 43.36 97.53 22.45 45.21 98.46 23.65 46.00 99.26 22.57 2 0 13.31-999 ?-999 ?-999 ? O1 GOL H 116 mILE^M 84 42.89 99.19 23.87 43.34 99.82 24.51 40.98 100.58 23.38 41.31 101.50 24.13 41.46 99.16 23.63 40.69 98.60 24.89 3 0 10.83-999 ?-999 ?-999 ? O2 GOL O 118 mGLU^M 85 40.24 100.76 22.29 40.11 99.96 21.71 38.52 102.35 22.97 37.89 101.44 23.51 39.65 102.05 22.00 39.12 102.09 20.57 2 0 7.58-999 ?-999 ?-999 ? O2 GOL O 118 mPHE^M 86 38.29 103.63 23.21 38.95 104.25 22.78 36.53 105.33 23.47 37.17 106.06 22.72 37.17 104.07 24.06 37.60 104.37 25.51 3 0 7.19-999 ?-999 ?-999 ? O2 GOL O 118 mVAL^M 87 35.28 105.58 23.86 34.89 104.86 24.44 33.88 107.27 24.75 33.18 106.50 25.40 34.54 106.78 23.47 33.42 106.52 22.44 3 0 6.18-999 ?-999 ?-999 ? C3 GOL M 117 mASP^M 88 34.17 108.49 25.16 34.84 108.97 24.58 32.79 110.29 25.96 33.25 111.11 25.14 33.58 109.07 26.35 34.67 109.47 27.35 2 0 -4.86-999 ?-999 ?-999 ? O1 GOL M 116s mTHR^M 89 31.59 110.42 26.54 31.39 109.68 27.19 30.42 112.30 27.56 30.29 111.69 28.63 30.68 111.52 26.27 29.35 110.99 25.72 2 0 7.30-999 ?-999 ?-999 ? O1 GOL M 116 mMETM 90 30.36 113.63 27.48 30.46 114.00 26.56 29.51 115.75 28.29 29.47 116.13 27.13 30.16 114.44 28.66 31.52 114.68 29.32 2 0 7.08-999 ?-999 ?-999 ? O2 GOL M 116 mASP^M 91 28.94 116.38 29.30 29.00 115.92 30.19 29.22 118.76 29.49 29.87 118.70 30.53 28.29 117.64 29.13 27.07 117.71 30.03 2 0 9.97-999 ?-999 ?-999 ? O2 GOL M 116 mILE^M 92 29.29 119.77 28.63 28.75 119.62 27.81 29.22 121.88 29.75 28.18 122.32 29.30 30.08 120.97 28.89 30.46 121.72 27.61 3 0 11.08-999 ?-999 ?-999 ? O2 GOL M 116 mLYS^M 93 29.67 122.15 30.97 30.56 121.75 31.18 29.36 124.45 31.94 28.60 125.34 32.32 28.91 122.96 31.91 29.07 122.36 33.29 2 0 11.06-999 ?-999 ?-999 ? O3 GOL N 116 mARG^M 94 30.60 124.69 31.55 31.11 123.87 31.29 32.29 126.04 30.48 33.05 125.09 30.40 31.18 126.03 31.50 31.72 126.40 32.88 2 0 12.26-999 ?-999 ?-999 ? O3 GOL N 116 mLEU^M 95 32.37 127.10 29.68 31.66 127.78 29.84 33.70 128.69 28.42 32.89 129.38 27.80 33.42 127.24 28.66 32.99 126.61 27.34 3 0 14.78-999 ?-999 ?-999 ? O3 GOL N 116 mTHR^M 96 34.83 129.17 28.93 35.36 128.49 29.44 36.65 130.51 28.16 37.17 129.43 27.86 35.24 130.56 28.75 35.30 131.27 30.09 2 0 16.70-999 ?-999 ?-999 ? O3 GOL N 116 mALA^M 97 37.27 131.67 28.05 36.73 132.46 28.33 39.65 130.99 28.43 40.69 130.54 27.93 38.63 131.75 27.54 39.05 133.22 27.41 2 0 18.80-999 ?-999 ?-999 ? O3 GOL M 116 mASP^M 98 39.33 130.81 29.70 38.42 131.13 29.95 39.76 128.98 31.41 40.54 128.39 32.14 40.24 130.18 30.65 40.59 131.21 31.70 2 0 16.84-999 ?-999 ?-999 ? O3 GOL M 116 mSER^M 99 38.50 128.58 31.22 38.03 129.05 30.48 36.99 126.63 31.27 36.18 127.10 30.49 37.90 127.54 32.04 37.09 128.23 33.15 2 0 14.08-999 ?-999 ?-999 ? O3 GOL M 116 mLEU^M 100 37.13 125.33 31.51 37.86 125.13 32.16 35.85 123.36 32.01 36.69 122.68 32.61 36.29 124.29 30.89 37.09 123.49 29.84 3 0 11.10-999 ?-999 ?-999 ? O3 GOL M 116 mVAL^M 101 34.54 123.33 32.29 33.98 123.95 31.74 33.16 121.43 32.62 32.36 121.80 31.77 34.01 122.45 33.34 33.18 123.18 34.40 3 0 10.15-999 ?-999 ?-999 ? O3 GOL M 116 mLEU^M 102 33.38 120.16 32.90 34.07 120.02 33.62 32.04 118.15 33.22 32.53 118.01 34.35 32.67 119.08 32.21 33.64 118.26 31.36 3 0 7.89-999 ?-999 ?-999 ? O2 GOL M 116 mASP^M 103 30.93 117.54 32.83 30.59 117.81 31.93 30.13 115.28 32.89 29.54 115.24 31.81 30.27 116.58 33.67 28.92 117.06 34.17 2 0 7.84-999 ?-999 ?-999 ? O2 GOL M 116 mASN^M 104 30.70 114.23 33.44 31.17 114.43 34.30 29.85 112.07 33.83 30.37 111.56 34.84 30.66 112.92 32.87 32.08 112.41 32.66 2 0 -5.89-999 ?-999 ?-999 ? O2 GOL M 116s mGLN^M 105 28.56 111.99 33.54 28.31 112.48 32.71 27.77 111.42 35.85 27.78 110.44 36.59 27.59 111.26 34.35 27.59 109.78 33.99 2 0 9.24-999 ?-999 ?-999 ? O2 GOL M 116 mGLY^M 106 27.88 112.66 36.31 27.88 113.36 35.59 29.38 113.33 38.18 29.53 114.00 39.20 27.99 112.94 37.74-999.99-999.99-999.99 1 0 10.51-999 ?-999 ?-999 ? O2 GOL M 116 mMETM 107 30.38 112.91 37.43 30.11 112.34 36.65 32.10 114.61 37.11 32.13 114.74 35.90 31.76 113.26 37.73 32.70 112.19 37.17 2 0 7.90-999 ?-999 ?-999 ? O2 GOL M 116 mGLU^M 108 32.37 115.60 37.95 32.32 115.33 38.92 34.22 117.09 37.27 35.00 116.79 38.16 32.71 116.95 37.51 32.25 117.96 38.56 2 0 8.61-999 ?-999 ?-999 ? O2 GOL M 116 mILE^M 109 34.62 117.52 36.07 33.87 117.64 35.41 36.24 119.29 35.50 35.51 119.88 34.70 36.03 117.79 35.78 36.61 117.04 34.54 3 0 6.29-999 ?-999 ?-999 ? O3 GOL M 116 mARG^M 110 37.24 119.89 36.14 37.76 119.28 36.73 38.89 121.47 35.31 39.90 121.06 35.86 37.53 121.30 35.97 37.51 122.03 37.32 2 0 8.85-999 ?-999 ?-999 ? O3 GOL M 116 mTYR^M 111 38.90 122.03 34.11 38.01 122.23 33.71 40.40 123.82 33.32 39.45 124.62 33.28 40.16 122.32 33.45 40.19 121.73 32.06 3 0 -9.11-999 ?-999 ?-999 ? O3 GOL M 116s mALA^M 112 41.68 124.17 33.26 42.31 123.40 33.36 42.85 125.58 31.72 43.51 124.60 31.32 42.13 125.54 33.08 43.08 125.93 34.20 2 0 12.63-999 ?-999 ?-999 ? O3 GOL M 116 mLYS^M 113 42.71 126.68 30.99 42.12 127.39 31.38 44.88 126.97 29.95 45.29 127.83 30.73 43.38 126.79 29.70 42.85 127.97 28.88 2 0 14.34-999 ?-999 ?-999 ? O3 GOL M 116 mGLN^M 114 45.69 126.17 29.28 45.24 125.54 28.66 47.72 127.42 28.69 47.29 127.69 27.57 47.13 126.23 29.46 47.75 124.92 29.00 2 0 15.58-999 ?-999 ?-999 ? O3 GOL M 116 mALA^N 23 7.80 136.07 15.44 7.18 136.71 15.91 8.49 133.69 15.22 8.39 133.44 16.42 8.72 135.12 14.73 10.18 135.52 14.94 2 0 9.90-999 ?-999 ?-999 ? O3 SO4 N 18 mSER^N 24 8.42 132.75 14.28 8.51 133.09 13.35 9.53 130.60 14.87 10.53 130.87 14.20 8.21 131.34 14.63 7.47 130.63 13.50 2 0 12.23-999 ?-999 ?-999 ? O3 SO4 N 18 mILE^N 25 9.50 129.65 15.79 8.62 129.53 16.24 10.81 127.69 15.11 11.83 126.99 15.11 10.68 128.86 16.10 10.66 128.35 17.57 3 0 12.24-999 ?-999 ?-999 ? O2 SO4 N 18 mVAL^N 26 9.79 127.46 14.29 9.01 128.08 14.42 10.85 126.71 12.22 10.85 127.80 11.66 9.83 126.39 13.31 8.45 126.14 12.67 3 0 14.79-999 ?-999 ?-999 ? O3 SO4 N 18 mGLY^N 27 11.72 125.74 11.95 11.59 124.91 12.49 14.03 125.14 11.32 14.05 124.40 12.31 12.77 125.89 10.94-999.99-999.99-999.99 1 0 14.11-999 ?-999 ?-999 ? O3 SO4 N 18 mSER^N 28 15.06 125.31 10.50 14.86 125.92 9.73 17.27 125.74 11.33 17.43 126.82 10.78 16.36 124.69 10.69 16.91 124.24 9.34 2 0 14.49-999 ?-999 ?-999 ? O3 SO4 N 18 mTRP^N 29 17.82 125.42 12.51 17.60 124.50 12.83 20.06 125.72 13.32 20.22 124.62 13.84 18.67 126.33 13.24 18.09 126.51 14.65 3 0 12.22-999 ?-999 ?-999 ? O2 SO4 N 18 mVAL^N 30 21.05 126.43 12.81 20.77 127.34 12.47 23.48 126.90 13.21 23.24 128.09 13.31 22.42 125.92 12.75 22.77 125.46 11.30 3 0 13.34-999 ?-999 ?-999 ? O2 SO4 N 18 mGLU^N 31 24.66 126.35 13.51 24.66 125.36 13.43 27.03 126.41 13.30 26.93 125.21 12.96 25.84 127.11 13.92 26.01 127.03 15.44 2 0 13.54-999 ?-999 ?-999 ? O2 SO4 N 18 mPRO^N 32 28.19 127.10 13.21 28.18 128.06 13.47 29.75 125.22 13.67 29.51 125.31 14.86 29.36 126.37 12.72 30.46 127.43 12.70 3 0 16.11-999 ?-999 ?-999 ? O1 SO4 N 18 mVAL^N 33 30.29 124.14 13.11 30.34 124.19 12.11 32.07 123.37 14.48 32.97 123.76 13.74 30.74 123.00 13.88 30.95 121.76 12.98 3 0 12.84-999 ?-999 ?-999 ? O1 GOL M 117 mPRO^N 34 32.19 123.30 15.82 31.36 123.07 16.32 34.56 122.65 15.89 34.34 121.46 15.73 33.49 123.55 16.47 33.22 123.21 17.94 3 0 13.21-999 ?-999 ?-999 ? O1 GOL M 117 mGLY^N 35 35.67 123.24 15.48 35.70 124.23 15.63 36.68 122.20 13.37 37.65 121.68 12.81 36.74 122.49 14.85-999.99-999.99-999.99 1 0 13.22-999 ?-999 ?-999 ? O1 GOL M 117 mLEU^N 36 35.57 122.52 12.72 34.88 122.94 13.31 34.72 123.50 10.60 33.49 123.57 10.48 35.37 122.27 11.26 34.51 121.03 11.04 3 0 13.55-999 ?-999 ?-999 ? O1 GOL M 117 mGLU^N 37 35.55 124.45 10.18 36.50 124.18 10.27 33.93 125.79 8.68 33.01 126.60 8.79 35.12 125.76 9.63 36.26 126.39 8.78 2 0 17.22-999 ?-999 ?-999 ? O1 GOL M 117 mGLY^N 38 34.00 124.93 7.69 34.78 124.31 7.73 31.74 124.15 6.88 30.88 124.07 6.00 33.00 124.94 6.63-999.99-999.99-999.99 1 0 17.69-999 ?-999 ?-999 ? O1 GOL M 117 mGLN^N 39 31.61 123.57 8.07 32.34 123.74 8.72 29.52 123.42 9.34 29.92 124.34 10.05 30.45 122.75 8.36 30.85 121.33 8.84 2 0 14.87-999 ?-999 ?-999 ? O1 GOL M 117 mVAL^N 40 28.28 122.96 9.32 28.11 122.26 8.63 26.58 122.27 10.97 26.54 121.12 10.47 27.26 123.44 10.25 26.17 124.30 9.55 3 0 15.08-999 ?-999 ?-999 ? O1 GOL M 117 mGLN^N 41 26.03 122.57 12.14 26.18 123.51 12.43 24.16 122.33 13.65 24.22 123.54 13.83 25.29 121.60 12.91 26.22 120.90 13.90 2 0 13.28-999 ?-999 ?-999 ? O1 GOL M 117 mGLY^N 42 23.13 121.62 14.04 23.16 120.65 13.77 20.81 121.40 14.94 20.89 120.19 15.02 22.06 122.24 14.80-999.99-999.99-999.99 1 0 15.19-999 ?-999 ?-999 ? C1 GOL N 118 mILE^N 43 19.67 122.08 14.96 19.76 123.06 14.79 17.33 121.92 14.22 17.27 123.11 13.88 18.40 121.43 15.20 17.95 121.65 16.67 3 0 13.74-999 ?-999 ?-999 ? C1 GOL N 118 mLYS^N 44 16.53 120.98 13.73 16.75 120.06 14.05 14.18 121.02 13.65 13.97 119.93 14.15 15.43 121.25 12.83 15.46 120.30 11.62 2 0 14.28-999 ?-999 ?-999 ? C1 GOL N 118 mMETN 45 13.39 122.07 13.85 13.73 122.93 13.46 10.99 122.12 13.57 10.89 123.12 12.84 12.14 121.98 14.56 12.07 123.04 15.65 2 0 15.39-999 ?-999 ?-999 ? O2 GOL N 118 mGLU^N 46 10.14 121.10 13.53 10.38 120.36 14.16 7.68 121.37 13.38 7.54 121.11 14.57 8.98 121.05 12.65 8.86 119.65 12.06 2 0 15.93-999 ?-999 ?-999 ? O2 GOL N 118 mGLU^N 47 6.72 121.93 12.64 7.00 122.15 11.71 4.90 120.83 13.69 5.17 119.80 13.07 5.38 122.18 13.18 4.41 122.65 12.09 2 0 15.48-999 ?-999 ?-999 ? O3 SO4 N 7 mGLY^N 48 4.22 120.82 14.84 4.09 121.72 15.25 4.60 119.02 16.53 4.20 118.09 17.23 3.73 119.57 15.41-999.99-999.99-999.99 1 0 13.00-999 ?-999 ?-999 ? O3 SO4 N 7 mGLY^N 49 5.81 119.55 16.68 6.07 120.24 16.00 7.80 118.21 17.48 8.57 117.91 18.38 6.65 119.14 17.78-999.99-999.99-999.99 1 0 10.71-999 ?-999 ?-999 ? O3 SO4 N 7 mVAL^N 50 7.93 117.73 16.25 7.22 118.00 15.60 10.31 117.71 15.81 10.26 118.76 15.17 9.05 116.85 15.95 8.81 116.03 14.67 3 0 11.71-999 ?-999 ?-999 ? O2 GOL N 118 mALA^N 51 11.42 117.26 16.41 11.28 116.43 16.96 13.72 116.85 15.84 13.54 115.69 16.17 12.72 117.92 16.27 13.18 118.56 17.58 2 0 11.14-999 ?-999 ?-999 ? O2 GOL N 118 mSER^N 52 14.74 117.26 15.09 14.73 118.24 14.88 17.11 117.05 14.61 17.19 118.26 14.37 15.77 116.36 14.63 15.44 115.81 13.24 2 0 9.11-999 ?-999 ?-999 ? C1 GOL N 118 mSER^N 53 18.16 116.30 14.91 17.94 115.36 15.17 19.91 117.04 13.40 19.45 116.34 12.50 19.50 116.82 14.85 20.46 115.86 15.55 2 0 9.41-999 ?-999 ?-999 ? C1 GOL N 118 mVAL^N 54 20.70 118.08 13.17 20.88 118.64 13.99 22.76 118.16 11.98 23.48 118.90 12.69 21.25 118.39 11.87 20.99 119.87 11.47 3 0 12.06-999 ?-999 ?-999 ? O1 GOL N 118 mASN^N 55 23.23 117.09 11.33 22.52 116.56 10.87 25.32 116.39 12.65 26.52 116.57 12.81 24.66 116.74 11.30 25.50 117.84 10.59 2 0 -10.72-999 ?-999 ?-999 ? O1 GOL M 117s mMETN 56 24.55 115.84 13.59 23.59 115.72 13.32 24.65 114.02 15.16 23.47 113.67 14.98 25.07 115.45 14.88 24.58 116.40 15.99 2 0 8.32-999 ?-999 ?-999 ? O1 GOL M 117 mALA^N 57 25.61 113.21 15.61 26.47 113.69 15.78 25.11 111.36 17.25 24.22 110.54 17.49 25.41 111.76 15.81 26.65 110.98 15.30 2 0 5.77-999 ?-999 ?-999 ? C1 GOL M 117 mTHR^N 58 25.83 111.93 18.22 26.48 112.62 17.90 24.43 112.16 20.25 23.70 111.51 21.00 25.65 111.53 19.63 26.85 111.96 20.45 2 0 5.98-999 ?-999 ?-999 ? C1 GOL M 117 mLEU^N 59 24.23 113.43 19.94 24.91 113.80 19.31 21.99 114.09 19.46 22.03 114.69 18.40 23.12 114.22 20.45 23.58 115.68 20.64 3 0 8.94-999 ?-999 ?-999 ? C1 GOL N 118 mVAL^N 60 21.00 113.27 19.79 21.11 112.86 20.70 18.54 113.61 19.38 17.90 113.08 20.30 19.86 113.00 18.89 19.68 111.47 18.73 3 0 -5.83-999 ?-999 ?-999 ? C1 GOL N 118s mTYR^N 61 18.13 114.72 18.77 18.74 115.06 18.05 15.69 114.62 18.64 15.74 113.97 17.58 16.89 115.37 19.16 16.86 116.83 18.71 3 0 7.87-999 ?-999 ?-999 ? C1 GOL N 118 mGLU^N 62 14.60 114.69 19.39 14.68 115.24 20.22 12.15 114.87 19.05 11.29 114.68 18.21 13.39 114.00 19.01 13.20 112.73 19.85 2 0 7.51-999 ?-999 ?-999 ? O2 GOL N 118 mSER^N 63 12.06 115.81 19.99 12.84 115.87 20.61 11.22 118.02 20.69 12.27 118.18 21.32 10.88 116.67 20.06 9.74 115.97 20.81 2 0 10.51-999 ?-999 ?-999 ? O3 SO4 N 7 mTRP^N 64 10.36 119.00 20.44 9.62 118.75 19.82 9.11 120.82 21.44 8.09 120.46 20.84 10.49 120.33 21.02 11.07 121.32 20.03 3 0 9.29-999 ?-999 ?-999 ? O3 SO4 N 7 mLYS^N 65 9.08 121.63 22.50 9.96 121.77 22.94 8.26 123.56 23.60 9.23 123.62 24.35 7.86 122.25 22.95 7.13 121.35 23.94 2 0 -6.90-999 ?-999 ?-999 ? O3 SO4 N 7s mGLN^N 66 7.49 124.59 23.31 6.76 124.38 22.67 6.69 126.10 25.02 5.49 125.84 24.87 7.69 125.91 23.87 7.46 126.91 22.74 2 0 8.59-999 ?-999 ?-999 ? O3 SO4 N 7 mGLU^N 67 7.18 126.49 26.19 8.18 126.54 26.21 6.71 128.16 27.85 7.73 128.32 28.48 6.31 126.80 27.34 6.41 125.73 28.42 2 0 -7.45-999 ?-999 ?-999 ? O4 SO4 N 7s mGLY^N 68 5.89 129.16 27.57 5.04 128.89 27.11 7.45 130.90 27.10 7.43 130.73 25.89 6.24 130.54 27.92-999.99-999.99-999.99 1 0 -7.33-999 ?-999 ?-999 ? O1 GOL N 117s mTHR^N 69 8.51 131.38 27.76 8.35 131.51 28.74 10.80 130.53 27.25 11.98 130.70 26.96 9.78 131.68 27.10 10.42 132.96 27.68 2 0 4.47-999 ?-999 ?-999 ? O1 GOL N 117s mLYS^N 70 10.34 129.38 27.73 9.36 129.38 27.94 11.01 127.30 26.70 9.89 127.22 26.14 11.20 128.21 27.91 10.78 127.40 29.14 2 0 5.03-999 ?-999 ?-999 ? O1 GOL N 117s mLEU^N 71 12.08 126.60 26.34 12.89 126.80 26.89 12.44 124.29 25.88 13.46 124.20 26.55 12.06 125.63 25.25 13.06 126.00 24.15 3 0 8.33-999 ?-999 ?-999 ? C1 GOL N 116 mILE^N 72 11.59 123.28 25.70 10.78 123.52 25.17 12.19 121.03 25.07 11.35 120.78 24.22 11.85 121.94 26.23 10.64 121.36 26.98 3 0 7.61-999 ?-999 ?-999 ? O4 SO4 N 7 mLEU^N 73 13.43 120.53 25.06 13.99 120.79 25.84 14.10 118.26 24.55 14.76 118.09 25.57 13.90 119.66 23.99 15.22 120.18 23.42 3 0 10.02-999 ?-999 ?-999 ? O3 SO4 N 7 mTHR^N 74 13.52 117.26 23.90 12.98 117.54 23.10 14.50 115.14 23.29 14.50 115.50 22.10 13.68 115.88 24.33 12.33 115.14 24.54 2 0 9.92-999 ?-999 ?-999 ? O1 SO4 N 7 mGLY^N 75 15.20 114.10 23.73 15.12 113.94 24.72 16.80 112.21 23.51 16.48 111.77 24.61 16.01 113.30 22.83-999.99-999.99-999.99 1 0 8.14-999 ?-999 ?-999 ? C1 GOL N 118 mLYS^N 76 17.86 111.79 22.85 18.03 112.27 21.99 20.13 111.09 23.11 20.46 111.77 22.14 18.69 110.71 23.34 18.47 109.41 22.52 2 0 -6.93-999 ?-999 ?-999 ? C1 GOL N 118s mSER^N 77 20.97 110.61 24.01 20.53 110.20 24.81 22.78 109.23 23.61 22.50 108.36 24.45 22.39 110.69 23.85 23.08 111.28 25.08 2 0 8.61-999 ?-999 ?-999 ? O3 GOL N 118 mILE^N 78 23.40 108.97 22.46 23.57 109.78 21.90 25.27 107.44 21.82 25.88 108.20 21.11 23.78 107.63 22.06 23.08 107.23 20.74 3 0 -6.03-999 ?-999 ?-999 ? O1 SO4 O 5s mGLY^N 79 25.83 106.36 22.37 25.18 105.82 22.92 27.61 104.79 23.01 26.87 104.43 23.92 27.25 106.00 22.18-999.99-999.99-999.99 1 0 4.01-999 ?-999 ?-999 ? O1 SO4 O 5 mASN^N 80 28.72 104.11 22.69 29.22 104.50 21.91 28.07 101.82 23.56 27.97 101.17 24.61 29.14 102.91 23.42 29.65 103.26 24.83 2 0 5.56-999 ?-999 ?-999 ? O1 SO4 O 5 mGLY^N 81 27.27 101.63 22.52 27.45 102.22 21.74 25.10 100.94 23.58 24.35 100.06 23.94 26.21 100.63 22.58-999.99-999.99-999.99 1 0 5.98-999 ?-999 ?-999 ? O1 SO4 O 5 mGLN^N 82 24.99 102.20 23.99 25.64 102.83 23.57 23.22 103.85 24.54 23.71 104.64 23.75 23.98 102.60 24.96 24.61 102.82 26.33 2 0 7.76-999 ?-999 ?-999 ? O1 SO4 O 5 mTHR^N 83 22.02 104.00 25.09 21.77 103.28 25.73 20.63 105.69 26.08 20.15 104.95 26.92 21.15 105.12 24.77 20.00 104.64 23.88 2 0 6.71-999 ?-999 ?-999 ? O3 GOL N 118 mILE^N 84 20.74 107.01 26.27 21.19 107.50 25.52 19.31 108.79 27.08 19.72 109.70 26.37 20.24 107.66 27.48 21.39 108.22 28.33 3 0 9.12-999 ?-999 ?-999 ? O3 GOL N 118 mGLU^N 85 18.07 108.74 27.55 17.90 107.94 28.14 17.35 111.02 27.98 17.91 110.99 29.09 17.06 109.73 27.24 15.67 109.24 27.69 2 0 9.31-999 ?-999 ?-999 ? O3 GOL N 118 mPHE^N 86 17.01 112.15 27.37 16.67 112.02 26.44 15.92 114.33 27.76 15.23 114.18 26.76 17.13 113.45 28.03 18.42 114.22 27.64 3 0 12.12-999 ?-999 ?-999 ? O3 GOL N 118 mVAL^N 87 15.68 115.26 28.69 16.28 115.17 29.48 15.43 117.54 29.10 15.73 117.62 30.28 14.68 116.31 28.57 13.43 116.04 29.43 3 0 9.11-999 ?-999 ?-999 ? O1 SO4 N 7 mASP^N 88 15.78 118.46 28.20 15.48 118.24 27.27 15.60 120.85 28.49 14.84 121.00 27.53 16.53 119.66 28.55 17.64 119.93 27.55 2 0 8.24-999 ?-999 ?-999 ? C1 GOL N 116 mTHR^N 89 15.67 121.70 29.50 16.31 121.43 30.22 15.80 124.12 29.40 16.75 124.29 30.16 14.88 122.92 29.53 14.11 123.05 30.83 2 0 -5.00-999 ?-999 ?-999 ? C1 GOL N 116s mMETN 90 15.49 124.98 28.45 14.72 124.73 27.88 15.45 127.43 28.13 14.26 127.36 27.86 16.28 126.20 28.30 17.22 126.09 27.12 2 0 4.17-999 ?-999 ?-999 ? C3 GOL N 116 mASP^N 91 16.11 128.56 28.30 17.07 128.44 28.57 15.79 130.32 26.72 16.93 130.20 26.24 15.49 129.85 28.13 16.06 130.84 29.12 2 0 4.08-999 ?-999 ?-999 ? O1 GOL N 117s mILE^N 92 14.75 130.77 26.05 13.88 130.67 26.52 15.21 132.82 25.07 14.38 133.55 25.64 14.88 131.37 24.74 13.55 131.31 23.92 3 0 -5.04-999 ?-999 ?-999 ? C3 GOL N 117s mLYS^N 93 16.43 133.24 24.75 17.01 132.55 24.32 16.58 135.58 23.87 16.47 136.79 24.06 16.86 134.63 25.02 18.36 134.65 25.37 2 0 -4.18-999 ?-999 ?-999 ? O3 GOL N 117s mARG^N 94 16.52 135.03 22.67 16.69 134.04 22.67 15.65 134.89 20.43 16.11 133.78 20.28 16.24 135.80 21.49 17.51 136.46 20.96 2 0 -6.73-999 ?-999 ?-999 ? O2 SO4 N 18s mLEU^N 95 14.67 135.39 19.69 14.41 136.32 19.93 13.53 135.61 17.57 12.56 136.35 17.80 14.03 134.63 18.63 12.88 133.79 19.16 3 0 6.47-999 ?-999 ?-999 ? O2 SO4 N 18 mTHR^N 96 14.20 135.61 16.42 14.95 134.96 16.37 13.66 135.68 14.08 13.76 134.45 14.10 13.82 136.52 15.34 14.91 137.59 15.14 2 0 -4.95-999 ?-999 ?-999 ? O2 SO4 N 18s mALA^N 97 13.44 136.37 12.98 13.33 137.35 13.11 14.66 134.99 11.35 14.63 133.95 10.71 13.35 135.71 11.69 13.02 136.76 10.61 2 0 5.69-999 ?-999 ?-999 ? O3 SO4 N 18 mASP^N 98 15.80 135.50 11.83 15.66 136.28 12.44 17.96 134.31 12.60 18.97 133.66 12.29 17.13 134.96 11.50 17.99 136.11 10.99 2 0 -4.38-999 ?-999 ?-999 ? O3 SO4 N 18s mSER^N 99 17.57 134.51 13.87 16.69 134.98 13.96 17.55 133.45 16.16 16.40 133.79 16.41 18.35 134.07 15.02 19.08 135.26 15.64 2 0 -4.29-999 ?-999 ?-999 ? O2 SO4 N 18s mLEU^N 100 18.21 132.53 16.85 19.13 132.34 16.50 18.81 131.71 18.99 19.81 131.05 18.67 17.67 131.85 18.01 17.13 130.47 17.64 3 0 6.92-999 ?-999 ?-999 ? O2 SO4 N 18 mVAL^N 101 18.69 132.36 20.14 17.86 132.91 20.22 19.07 131.53 22.39 17.98 131.90 22.86 19.70 132.27 21.20 20.22 133.63 21.63 3 0 8.31-999 ?-999 ?-999 ? O2 SO4 N 18 mLEU^N 102 19.74 130.48 22.84 20.60 130.33 22.36 20.25 129.59 25.06 21.47 129.45 24.80 19.24 129.64 23.92 19.00 128.21 23.42 3 0 8.27-999 ?-999 ?-999 ? C3 GOL N 117 mASP^N 103 19.75 129.69 26.29 18.76 129.81 26.31 20.18 128.41 28.29 19.00 128.21 28.58 20.58 129.64 27.49 20.41 130.92 28.31 2 0 -5.23-999 ?-999 ?-999 ? O3 GOL N 116s mASN^N 104 21.16 127.58 28.61 22.05 127.88 28.28 21.99 126.40 30.51 23.17 126.14 30.29 20.97 126.35 29.38 21.30 125.21 28.43 2 0 3.82-999 ?-999 ?-999 ? O3 GOL N 116 mGLN^N 105 21.55 126.80 31.70 20.58 127.04 31.69 23.60 127.76 32.59 23.43 128.90 32.14 22.38 126.89 32.89 22.75 125.48 33.40 2 0 -3.54-999 ?-999 ?-999 ? O3 GOL N 116s mGLY^N 106 24.81 127.27 32.77 24.84 126.31 33.07 26.50 128.20 31.10 27.68 128.59 30.94 25.97 128.13 32.53-999.99-999.99-999.99 1 0 6.88-999 ?-999 ?-999 ? O3 GOL N 116 mMETN 107 25.64 127.86 30.09 24.72 127.67 30.42 24.98 128.45 27.73 23.79 128.38 27.97 26.00 127.78 28.66 26.07 126.31 28.22 2 0 7.78-999 ?-999 ?-999 ? O3 GOL N 116 mGLU^N 108 25.47 129.08 26.67 26.47 129.06 26.60 24.91 129.21 24.28 26.06 128.97 23.92 24.63 129.74 25.68 24.86 131.24 25.72 2 0 8.74-999 ?-999 ?-999 ? O3 GOL N 116 mILE^N 109 23.85 129.04 23.50 22.98 129.29 23.93 23.28 129.54 21.23 22.14 129.95 21.49 23.97 128.54 22.14 23.42 127.10 22.04 3 0 11.23-999 ?-999 ?-999 ? O3 GOL N 116 mARG^N 110 23.98 129.93 20.17 24.88 129.49 20.09 23.31 130.27 17.85 24.28 129.77 17.27 23.49 130.92 19.21 24.47 132.08 19.11 2 0 9.64-999 ?-999 ?-999 ? O2 SO4 N 18 mTYR^N 111 22.08 130.25 17.35 21.39 130.70 17.92 21.33 130.67 15.06 20.74 131.69 15.44 21.78 129.64 16.06 20.68 128.60 16.20 3 0 9.30-999 ?-999 ?-999 ? O2 SO4 N 18 mALA^N 112 21.61 130.39 13.78 22.16 129.56 13.66 20.20 130.34 11.88 20.39 129.12 11.73 21.17 131.21 12.67 22.37 131.67 11.77 2 0 8.18-999 ?-999 ?-999 ? O2 SO4 N 18 mLYS^N 113 19.16 130.97 11.38 19.16 131.95 11.55 18.54 130.02 9.23 18.88 130.98 8.54 18.12 130.27 10.65 16.92 131.20 10.60 2 0 9.01-999 ?-999 ?-999 ? O3 SO4 N 18 mGLN^N 114 18.53 128.76 8.78 18.31 128.07 9.47 17.65 128.96 6.55 16.50 128.69 6.88 18.82 128.47 7.39 19.06 127.00 7.13 2 0 -12.04-999 ?-999 ?-999 ? O3 SO4 N 18s mLYS^N 115 17.96 129.70 5.48 18.94 129.84 5.36 16.57 129.21 3.55 16.83 128.01 3.75 16.94 130.26 4.59 17.45 131.55 3.92 2 0 12.33-999 ?-999 ?-999 ? O3 SO4 N 18 mALA^O 23 33.71 84.45 8.66 32.83 84.00 8.81 35.09 86.41 9.25 34.17 87.22 9.20 35.03 85.12 8.44 35.26 85.40 6.96 2 0 13.92-999 ?-999 ?-999 ? O2 SO4 G 19 mSER^O 24 36.17 86.58 10.01 36.83 85.83 9.96 37.05 88.85 10.02 37.82 88.55 9.13 36.35 87.78 10.83 37.20 87.46 12.05 2 0 11.89-999 ?-999 ?-999 ? O2 SO4 G 19 mILE^O 25 36.77 90.10 10.35 36.11 90.19 11.09 38.72 91.59 10.35 39.49 92.39 9.83 37.39 91.22 9.67 36.42 92.42 9.65 3 0 12.84-999 ?-999 ?-999 ? O3 SO4 G 19 mVAL^O 26 39.01 91.00 11.51 38.32 90.36 11.83 41.45 90.82 11.40 41.49 89.66 11.01 40.26 91.30 12.21 40.30 90.66 13.61 3 0 9.39-999 ?-999 ?-999 ? O3 SO4 G 19 mGLY^O 27 42.40 91.71 11.11 42.21 92.62 11.47 44.05 92.52 9.46 43.51 93.61 9.57 43.61 91.34 10.32-999.99-999.99-999.99 1 0 8.41-999 ?-999 ?-999 ? O3 SO4 G 19 mSER^O 28 45.02 92.29 8.60 45.35 91.35 8.60 45.03 93.14 6.32 45.15 92.05 5.75 45.54 93.34 7.72 47.06 93.35 7.75 2 0 10.92-999 ?-999 ?-999 ? O3 SO4 G 19 mTRP^O 29 44.50 94.22 5.76 44.59 95.04 6.32 44.58 95.21 3.56 44.64 96.39 3.86 43.85 94.23 4.46 42.41 94.66 4.65 3 0 14.42-999 ?-999 ?-999 ? O3 SO4 G 19 mVAL^O 30 45.12 94.72 2.46 44.87 93.77 2.28 45.72 95.36 0.10 45.14 94.38 -0.35 45.99 95.48 1.59 47.45 95.02 1.82 3 0 13.68-999 ?-999 ?-999 ? O2 SO4 O 1 mGLU^O 31 46.17 96.39 -0.62 46.57 97.11 -0.05 47.53 96.90 -2.57 48.29 97.54 -1.85 46.12 96.50 -2.07 45.10 97.57 -2.50 2 0 13.40-999 ?-999 ?-999 ? O4 SO4 O 1 mPRO^O 32 47.90 96.52 -3.79 47.23 95.97 -4.29 49.31 98.42 -4.48 48.30 99.07 -4.68 49.22 96.92 -4.29 49.30 96.26 -5.66 3 0 12.67-999 ?-999 ?-999 ? O4 SO4 O 1 mVAL^O 33 50.52 98.95 -4.37 51.24 98.31 -4.10 51.14 100.42 -6.08 52.13 99.80 -6.48 50.76 100.37 -4.62 51.90 100.92 -3.78 3 0 9.59-999 ?-999 ?-999 ? O4 SO4 O 1 mPRO^O 34 50.36 101.17 -6.90 49.63 101.68 -6.45 52.02 101.69 -8.63 52.47 102.63 -8.01 50.62 101.20 -8.33 49.59 102.21 -8.85 3 0 11.61-999 ?-999 ?-999 ? O4 SO4 O 1 mGLY^O 35 52.70 101.01 -9.53 52.21 100.22 -9.90 55.19 101.11 -8.97 56.33 101.39 -9.30 54.04 101.40 -9.93-999.99-999.99-999.99 1 0 12.86-999 ?-999 ?-999 ? O4 SO4 O 1 mLEU^O 36 54.90 100.56 -7.79 53.93 100.37 -7.63 56.08 98.79 -6.55 55.20 98.18 -5.94 55.96 100.27 -6.84 55.78 101.06 -5.55 3 0 11.64-999 ?-999 ?-999 ? O4 SO4 O 1 mGLU^O 37 57.21 98.25 -6.98 57.79 98.90 -7.47 57.59 96.54 -5.32 58.12 97.33 -4.53 57.58 96.86 -6.78 59.02 96.64 -7.24 2 0 14.65-999 ?-999 ?-999 ? O4 SO4 O 1 mGLY^O 38 56.99 95.41 -4.96 56.55 94.94 -5.72 56.30 95.75 -2.51 56.60 95.58 -1.33 56.99 94.92 -3.57-999.99-999.99-999.99 1 0 14.73-999 ?-999 ?-999 ? O4 SO4 O 1 mGLN^O 39 55.38 96.63 -2.89 55.23 96.68 -3.88 53.17 97.31 -1.96 52.56 97.26 -3.03 54.68 97.45 -1.91 55.02 98.92 -2.07 2 0 11.28-999 ?-999 ?-999 ? O3 SO4 O 1 mVAL^O 40 52.58 97.25 -0.79 53.22 97.24 -0.02 50.77 98.26 0.41 51.63 98.81 1.10 51.13 97.21 -0.63 50.62 95.83 -0.19 3 0 10.94-999 ?-999 ?-999 ? O3 SO4 O 1 mGLN^O 41 49.48 98.56 0.52 48.87 98.06 -0.10 47.65 99.17 1.85 46.96 98.51 1.06 49.03 99.56 1.47 49.00 100.96 0.86 2 0 8.79-999 ?-999 ?-999 ? O3 SO4 O 1 mGLY^O 42 47.23 99.58 3.02 47.87 100.15 3.55 45.65 99.54 4.91 46.23 100.47 5.47 45.93 99.22 3.46-999.99-999.99-999.99 1 0 10.24-999 ?-999 ?-999 ? O2 SO4 O 1 mILE^O 43 44.78 98.75 5.53 44.44 97.98 4.98 44.41 97.74 7.76 43.95 96.69 7.34 44.35 99.01 6.91 42.91 99.59 6.94 3 0 11.95-999 ?-999 ?-999 ? O2 SO4 O 1 mLYS^O 44 44.97 97.87 8.97 45.30 98.79 9.16 44.03 97.00 10.95 43.95 98.08 11.54 45.10 96.77 9.92 46.49 96.78 10.58 2 0 11.98-999 ?-999 ?-999 ? O3 SO4 G 19 mMETO 45 43.18 96.01 11.14 43.34 95.21 10.56 42.37 95.09 13.19 42.45 93.89 12.91 42.12 96.11 12.12 40.76 95.94 11.43 2 0 10.33-999 ?-999 ?-999 ? O3 GOL O 118 mGLU^O 46 42.49 95.57 14.43 42.32 96.56 14.50 41.70 94.58 16.56 40.76 95.36 16.56 42.83 94.76 15.58 44.00 95.43 16.29 2 0 9.12-999 ?-999 ?-999 ? O3 SO4 G 19 mGLU^O 47 41.76 93.56 17.41 42.54 92.94 17.29 40.76 94.68 19.31 41.75 95.44 19.32 40.72 93.42 18.44 40.86 92.13 19.25 2 0 9.58-999 ?-999 ?-999 ? O3 SO4 G 19 mGLY^O 48 39.65 94.99 19.94 38.90 94.34 19.80 39.29 97.51 20.02 39.38 98.59 20.60 39.56 96.22 20.77-999.99-999.99-999.99 1 0 9.64-999 ?-999 ?-999 ? C3 GOL O 118 mGLY^O 49 38.96 97.41 18.73 38.97 96.47 18.38 39.73 99.39 17.34 39.47 100.36 16.67 38.61 98.57 17.91-999.99-999.99-999.99 1 0 6.22-999 ?-999 ?-999 ? C3 GOL O 118 mVAL^O 50 40.98 99.04 17.60 41.08 98.22 18.16 42.32 99.45 15.63 42.31 98.28 15.25 42.09 99.79 17.09 43.37 99.49 17.87 3 0 8.02-999 ?-999 ?-999 ? C3 GOL O 118 mALA^O 51 42.47 100.48 14.81 42.31 101.37 15.23 44.09 101.12 13.16 44.35 102.09 13.89 42.84 100.29 13.40 41.71 100.72 12.46 2 0 8.41-999 ?-999 ?-999 ? O3 GOL O 118 mSER^O 52 44.88 100.72 12.17 44.58 99.90 11.70 46.36 101.34 10.34 45.94 100.39 9.69 46.07 101.46 11.83 47.26 101.04 12.71 2 0 11.50-999 ?-999 ?-999 ? O3 GOL O 118 mSER^O 53 47.02 102.34 9.80 47.26 103.09 10.43 48.56 101.41 8.16 49.44 101.32 9.01 47.35 102.32 8.40 47.69 103.73 7.94 2 0 8.85-999 ?-999 ?-999 ? O2 SO4 O 1 mVAL^O 54 48.55 100.73 7.02 47.71 100.83 6.48 50.29 100.67 5.42 49.68 100.82 4.37 49.67 99.93 6.58 49.24 98.53 6.12 3 0 8.76-999 ?-999 ?-999 ? O3 SO4 O 1 mASN^O 55 51.50 101.18 5.65 51.83 101.06 6.58 51.54 103.05 4.03 51.53 103.21 2.81 52.25 101.84 4.63 52.63 100.84 3.52 2 0 5.74-999 ?-999 ?-999 ? O3 SO4 O 1 mMETO 56 50.93 103.86 4.90 50.93 103.51 5.84 50.57 106.17 5.65 50.03 106.05 6.77 50.32 105.13 4.52 48.81 104.99 4.27 2 0 -3.58-999 ?-999 ?-999 ? O3 SO4 O 1s mALA^O 57 51.39 107.16 5.34 51.75 107.12 4.41 50.67 109.36 6.24 50.40 109.99 7.27 51.71 108.23 6.28 53.13 108.78 6.01 2 0 -3.45-999 ?-999 ?-999 ? O3 SO4 O 1s mTHR^O 58 50.08 109.61 5.07 50.34 109.00 4.32 47.77 110.44 5.54 47.19 111.32 6.15 49.13 110.72 4.95 48.98 111.17 3.47 2 0 -3.58-999 ?-999 ?-999 ? O2 SO4 O 1s mLEU^O 59 47.29 109.21 5.33 47.91 108.63 4.80 46.30 107.83 7.00 46.89 106.78 6.84 46.00 108.75 5.81 45.25 108.04 4.67 3 0 5.54-999 ?-999 ?-999 ? O2 SO4 O 1 mVAL^O 60 45.96 108.32 8.21 45.50 109.20 8.17 44.96 107.11 10.12 44.22 107.86 10.75 46.24 107.64 9.45 46.94 108.60 10.44 3 0 8.03-999 ?-999 ?-999 ? O2 SO4 O 1 mTYR^O 61 44.69 105.82 9.93 45.33 105.35 9.32 43.78 105.00 12.06 44.93 104.84 12.51 43.55 105.17 10.56 43.23 103.83 9.89 3 0 9.61-999 ?-999 ?-999 ? O3 GOL O 118 mGLU^O 62 42.68 105.04 12.80 41.83 105.13 12.28 41.78 103.99 14.88 42.14 103.38 15.90 42.74 104.96 14.26 42.56 106.38 14.84 2 0 7.89-999 ?-999 ?-999 ? O3 GOL O 118 mSER^O 63 40.56 103.84 14.34 40.38 104.43 13.56 38.62 102.36 13.83 38.43 102.95 12.77 39.60 102.89 14.88 38.79 103.50 16.03 2 0 -4.58-999 ?-999 ?-999 ? O3 GOL O 118s mTRP^O 64 37.99 101.24 14.19 38.24 100.89 15.09 35.93 99.99 14.20 36.14 99.64 15.39 37.03 100.60 13.33 37.69 99.49 12.49 3 0 -3.52-999 ?-999 ?-999 ? O3 GOL O 118s mLYS^O 65 34.76 99.87 13.60 34.74 100.24 12.67 32.63 98.76 13.20 32.32 99.47 12.24 33.62 99.25 14.26 32.91 100.23 15.20 2 0 4.23-999 ?-999 ?-999 ? O3 GOL O 118s mGLN^O 66 32.15 97.53 13.40 32.56 97.08 14.19 29.74 97.10 13.12 29.50 96.81 14.30 31.14 96.90 12.55 31.40 95.40 12.44 2 0 7.70-999 ?-999 ?-999 ? O3 GOL O 118 mGLU^O 67 28.82 97.58 12.28 29.19 97.83 11.39 26.64 97.15 11.44 26.55 97.75 10.36 27.42 97.74 12.61 27.07 99.21 12.86 2 0 -6.69-999 ?-999 ?-999 ? O2 GOL P 116s mGLY^O 68 26.08 95.97 11.65 26.18 95.61 12.58 26.38 94.98 9.48 27.45 94.44 9.75 25.38 95.29 10.58-999.99-999.99-999.99 1 0 -3.35-999 ?-999 ?-999 ? O1 GOL P 116s mTHR^O 69 26.05 95.33 8.24 25.13 95.71 8.15 27.83 96.42 6.88 28.55 96.48 5.88 26.99 95.17 7.12 26.25 94.86 5.80 2 0 3.89-999 ?-999 ?-999 ? O2 GOL P 116s mLYS^O 70 27.73 97.41 7.76 27.11 97.22 8.53 29.77 98.57 8.43 29.83 97.90 9.48 28.47 98.65 7.63 27.69 99.84 8.21 2 0 -4.99-999 ?-999 ?-999 ? O2 GOL P 116s mLEU^O 71 30.76 99.34 7.99 30.54 99.85 7.16 32.30 100.92 8.88 32.28 101.71 7.94 32.04 99.44 8.66 33.15 98.84 7.80 3 0 7.64-999 ?-999 ?-999 ? O3 GOL O 118 mILE^O 72 32.49 101.31 10.14 32.41 100.58 10.82 34.30 102.72 10.68 34.82 101.96 11.50 32.79 102.69 10.48 32.11 103.15 11.76 3 0 -4.71-999 ?-999 ?-999 ? O3 GOL O 118s mLEU^O 73 34.98 103.59 9.94 34.43 104.09 9.28 36.67 105.20 10.49 36.07 106.12 9.94 36.41 103.77 10.08 37.14 103.48 8.76 3 0 4.73-999 ?-999 ?-999 ? O3 GOL O 118 mTHR^O 74 37.56 105.39 11.47 37.92 104.55 11.88 39.45 106.88 11.78 40.20 105.90 11.83 37.94 106.74 11.89 37.55 107.07 13.33 2 0 5.30-999 ?-999 ?-999 ? O3 GOL O 118 mGLY^O 75 39.89 108.13 11.71 39.18 108.83 11.75 41.50 109.87 11.28 40.63 110.69 11.53 41.29 108.42 11.58-999.99-999.99-999.99 1 0 8.66-999 ?-999 ?-999 ? O3 GOL O 118 mLYS^O 76 42.67 110.19 10.76 43.32 109.43 10.68 43.76 111.61 9.08 44.45 110.66 8.74 42.94 111.55 10.34 43.68 112.33 11.45 2 0 11.25-999 ?-999 ?-999 ? O2 SO4 O 1 mSER^O 77 43.78 112.78 8.45 43.20 113.48 8.86 45.67 114.08 7.55 45.36 115.08 8.20 44.60 113.02 7.25 43.71 113.46 6.09 2 0 -8.84-999 ?-999 ?-999 ? O2 SO4 O 1s mILE^O 78 46.92 113.88 7.11 47.06 113.05 6.58 48.19 115.81 6.26 48.52 115.39 5.15 47.98 114.84 7.42 49.31 114.07 7.73 3 0 -8.42-999 ?-999 ?-999 ? O1 SO4 O 1s mGLY^O 79 47.96 117.11 6.48 47.57 117.34 7.37 49.46 118.90 5.98 50.04 118.58 7.02 48.29 118.08 5.47-999.99-999.99-999.99 1 0 -9.85-999 ?-999 ?-999 ? O1 SO4 O 1s mASN^O 80 49.78 119.96 5.26 49.22 120.12 4.46 50.42 121.77 6.76 49.72 122.76 6.52 50.88 120.81 5.65 51.43 121.56 4.44 2 0 11.66-999 ?-999 ?-999 ? O1 SO4 O 1 mGLY^O 81 50.78 121.43 8.00 51.31 120.59 8.06 48.99 122.14 9.64 48.60 122.88 10.54 50.42 122.26 9.14-999.99-999.99-999.99 1 0 14.35-999 ?-999 ?-999 ? O1 SO4 O 1 mGLN^O 82 48.22 121.22 9.06 48.66 120.74 8.31 46.56 119.47 9.39 47.22 118.76 8.63 46.83 120.96 9.52 45.81 121.75 8.70 2 0 -14.42-999 ?-999 ?-999 ? O1 SO4 O 1s mTHR^O 83 45.64 118.99 10.19 45.22 119.67 10.79 43.77 117.63 10.42 43.26 118.55 11.05 45.26 117.61 10.19 45.91 116.86 11.34 2 0 -13.05-999 ?-999 ?-999 ? O2 SO4 O 1s mILE^O 84 43.06 116.66 9.87 43.58 115.99 9.35 41.18 115.25 10.37 41.54 114.31 9.67 41.60 116.64 10.06 40.84 117.14 8.80 3 0 13.57-999 ?-999 ?-999 ? O1 GOL M 117 mGLU^O 85 40.45 115.09 11.47 40.32 115.91 12.02 38.65 113.51 10.96 37.92 114.42 10.56 39.90 113.80 11.81 39.50 113.78 13.30 2 0 10.28-999 ?-999 ?-999 ? O1 GOL M 117 mPHE^O 86 38.40 112.24 10.68 39.08 111.59 11.03 36.54 110.67 10.55 37.17 109.94 11.28 37.23 111.85 9.91 37.58 111.52 8.46 3 0 8.84-999 ?-999 ?-999 ? O3 GOL M 117 mVAL^O 87 35.25 110.51 10.25 34.86 111.28 9.74 33.74 108.96 9.34 32.82 109.66 8.93 34.47 109.34 10.62 33.44 109.61 11.73 3 0 6.20-999 ?-999 ?-999 ? O3 GOL M 117 mASP^O 88 34.18 107.88 8.69 34.94 107.42 9.16 32.85 106.11 7.62 33.29 105.22 8.37 33.63 107.40 7.42 34.76 107.10 6.41 2 0 7.47-999 ?-999 ?-999 ? C1 GOL O 117 mTHR^O 89 31.73 105.99 6.92 31.53 106.80 6.36 30.91 104.13 5.59 30.58 104.78 4.58 30.86 104.81 6.95 29.41 105.20 7.27 2 0 -5.03-999 ?-999 ?-999 ? C1 GOL O 117s mMETO 90 31.33 102.86 5.59 31.52 102.52 6.51 30.51 100.86 4.45 30.11 100.43 5.54 31.50 102.04 4.40 32.85 101.27 4.39 2 0 4.83-999 ?-999 ?-999 ? C3 GOL O 117 mASP^O 91 30.17 100.34 3.27 30.49 100.86 2.48 30.39 98.00 2.88 31.25 98.15 2.02 29.40 99.11 3.15 28.46 99.14 1.94 2 0 4.02-999 ?-999 ?-999 ? O3 GOL O 116s mILE^O 92 30.25 96.89 3.61 29.54 96.94 4.31 30.32 94.93 2.34 29.19 94.48 2.59 31.07 95.72 3.38 31.26 94.88 4.63 3 0 -5.39-999 ?-999 ?-999 ? O1 GOL O 116s mLYS^O 93 30.92 94.79 1.16 31.83 95.20 1.10 30.72 92.62 0.06 30.00 91.77 -0.43 30.30 94.08 0.06 30.67 94.70 -1.29 2 0 -3.70-999 ?-999 ?-999 ? O1 GOL O 116s mARG^O 94 31.91 92.33 0.59 32.40 93.12 0.94 33.40 90.86 1.79 34.17 91.79 2.05 32.42 90.98 0.64 33.11 90.62 -0.68 2 0 6.91-999 ?-999 ?-999 ? O1 GOL O 116 mLEU^O 95 33.34 89.75 2.51 32.62 89.12 2.21 34.44 87.96 3.72 33.52 87.23 4.09 34.24 89.47 3.63 33.69 90.03 4.95 3 0 9.82-999 ?-999 ?-999 ? O1 GOL O 116 mTHR^O 96 35.63 87.51 3.32 36.24 88.25 3.02 37.39 86.01 4.04 37.90 86.99 4.56 36.03 86.11 3.33 36.18 85.54 1.87 2 0 13.12-999 ?-999 ?-999 ? O1 GOL O 116 mALA^O 97 37.94 84.80 4.11 37.37 84.08 3.71 40.34 85.36 3.95 41.32 85.79 4.55 39.26 84.58 4.70 39.59 83.07 4.68 2 0 13.77-999 ?-999 ?-999 ? O2 SO4 G 19 mASP^O 98 40.15 85.54 2.65 39.29 85.18 2.29 40.79 87.59 1.23 41.69 88.22 0.69 41.14 86.22 1.82 41.49 85.31 0.64 2 0 15.36-999 ?-999 ?-999 ? O1 SO4 G 19 mSER^O 99 39.54 88.03 1.30 38.91 87.44 1.80 38.19 90.14 1.48 37.39 89.61 2.25 39.17 89.30 0.67 38.56 89.04 -0.71 2 0 13.65-999 ?-999 ?-999 ? O1 GOL O 116 mLEU^O 100 38.27 91.45 1.28 38.98 91.72 0.63 37.13 93.45 0.87 38.07 94.04 0.34 37.40 92.42 1.93 38.09 93.08 3.11 3 0 11.09-999 ?-999 ?-999 ? O1 GOL O 116 mVAL^O 101 35.85 93.65 0.54 35.20 93.07 1.03 34.61 95.63 0.27 33.64 95.23 0.91 35.48 94.64 -0.47 34.75 94.02 -1.67 3 0 8.83-999 ?-999 ?-999 ? O1 GOL O 116 mLEU^O 102 35.04 96.89 0.25 35.90 97.00 -0.25 33.88 98.96 -0.21 34.49 99.07 -1.28 34.35 98.00 0.88 35.28 98.74 1.82 3 0 8.31-999 ?-999 ?-999 ? O1 GOL O 116 mASP^O 103 32.78 99.63 0.07 32.40 99.43 0.97 31.69 101.83 -0.08 30.79 101.72 0.76 32.17 100.57 -0.85 31.02 99.82 -1.51 2 0 6.95-999 ?-999 ?-999 ? O2 GOL O 117 mASN^O 104 32.34 102.98 -0.29 33.14 102.89 -0.88 31.28 105.07 -0.83 32.00 105.49 -1.76 31.89 104.26 0.29 32.99 105.09 0.96 2 0 -4.27-999 ?-999 ?-999 ? O2 GOL O 117s mGLN^O 105 29.97 105.26 -0.75 29.55 104.86 0.07 29.45 105.31 -3.10 29.24 104.11 -3.19 29.20 105.98 -1.75 29.55 107.48 -1.71 2 0 -3.91-999 ?-999 ?-999 ? O2 GOL O 117s mGLY^O 106 29.90 106.04 -4.13 30.06 107.00 -3.91 31.56 104.95 -5.69 31.95 104.77 -6.84 30.15 105.45 -5.44-999.99-999.99-999.99 1 0 7.68-999 ?-999 ?-999 ? O2 GOL O 117 mMETO 107 32.32 104.68 -4.65 31.87 104.82 -3.76 33.88 102.89 -4.09 33.54 102.75 -2.92 33.69 104.23 -4.80 34.61 105.30 -4.19 2 0 8.84-999 ?-999 ?-999 ? O2 GOL O 117 mGLU^O 108 34.42 101.90 -4.80 34.64 102.14 -5.74 36.13 100.20 -4.20 36.79 100.40 -5.20 34.66 100.60 -4.20 33.88 99.56 -4.97 2 0 10.21-999 ?-999 ?-999 ? O2 GOL O 117 mILE^O 109 36.66 99.68 -3.10 36.08 99.68 -2.29 38.09 97.74 -2.58 37.48 97.43 -1.55 38.03 99.14 -3.17 39.14 100.10 -2.63 3 0 12.63-999 ?-999 ?-999 ? O1 GOL O 116 mARG^O 110 38.88 96.90 -3.24 39.36 97.35 -4.00 40.38 95.28 -2.28 41.41 95.68 -2.83 39.02 95.49 -2.94 38.91 94.64 -4.23 2 0 12.78-999 ?-999 ?-999 ? O1 GOL O 116 mTYR^O 111 40.37 94.68 -1.10 39.46 94.46 -0.75 41.79 92.87 -0.29 40.82 92.12 -0.39 41.59 94.38 -0.37 41.52 94.90 1.05 3 0 14.93-999 ?-999 ?-999 ? O1 GOL O 116 mALA^O 112 43.05 92.45 -0.14 43.71 93.20 -0.20 43.99 90.96 1.52 44.57 91.92 2.05 43.43 91.06 0.10 44.51 90.58 -0.91 2 0 17.08-999 ?-999 ?-999 ? O1 SO4 G 19 mLYS^O 113 43.81 89.81 2.15 43.31 89.13 1.62 45.81 89.46 3.39 46.31 88.66 2.59 44.31 89.60 3.48 43.74 88.30 4.03 2 0 13.31-999 ?-999 ?-999 ? O1 SO4 G 19 mGLN^O 114 46.54 90.21 4.21 46.01 90.79 4.82 48.49 88.92 4.90 47.90 88.53 5.91 48.00 90.16 4.17 48.60 91.42 4.79 2 0 12.25-999 ?-999 ?-999 ? O1 SO4 G 19 mALA^P 23 7.31 84.80 11.84 7.59 84.68 12.79 6.91 86.44 10.03 7.13 86.72 8.85 6.88 84.98 10.44 5.49 84.36 10.19 2 0 -9.83-999 ?-999 ?-999 ? O4 SO4 P 14s mSER^P 24 6.70 87.38 10.96 6.52 87.01 11.87 8.06 89.51 10.97 8.65 89.29 12.02 6.73 88.82 10.63 5.59 89.58 11.31 2 0 11.85-999 ?-999 ?-999 ? O4 SO4 P 14 mILE^P 25 8.50 90.38 10.07 7.91 90.47 9.26 9.53 92.31 11.20 10.49 92.94 11.59 9.73 91.11 10.26 10.27 91.59 8.89 3 0 11.83-999 ?-999 ?-999 ? O4 SO4 P 14 mVAL^P 26 8.29 92.66 11.56 7.56 92.10 11.16 8.61 93.36 13.82 8.17 92.35 14.35 8.08 93.78 12.46 6.57 94.17 12.58 3 0 14.47-999 ?-999 ?-999 ? O4 SO4 P 14 mGLY^P 27 9.57 94.12 14.33 9.84 94.87 13.73 11.57 94.52 15.73 12.01 95.20 14.78 10.19 93.89 15.65-999.99-999.99-999.99 1 0 13.67-999 ?-999 ?-999 ? O4 SO4 P 14 mSER^P 28 12.27 94.31 16.85 11.78 93.79 17.55 14.64 93.69 16.77 14.60 92.66 17.43 13.63 94.82 17.00 13.84 95.46 18.37 2 0 11.33-999 ?-999 ?-999 ? C3 GOL N 118 mTRP^P 29 15.53 93.93 15.82 15.45 94.83 15.41 17.92 93.39 15.86 18.37 94.46 15.49 16.54 92.95 15.42 16.48 92.82 13.92 3 0 9.89-999 ?-999 ?-999 ? O1 GOL P 116 mVAL^P 30 18.62 92.55 16.63 18.21 91.64 16.76 21.03 91.97 17.11 20.82 90.80 16.78 19.89 92.97 17.21 19.69 93.38 18.70 3 0 9.71-999 ?-999 ?-999 ? O1 GOL P 116 mGLU^P 31 22.24 92.46 17.38 22.20 93.45 17.56 24.29 92.32 18.57 24.00 93.44 18.97 23.49 91.71 17.41 24.30 91.90 16.11 2 0 9.72-999 ?-999 ?-999 ? O1 GOL P 116 mPRO^P 32 25.29 91.61 19.08 25.44 90.70 18.68 26.87 93.40 19.77 27.20 93.58 18.60 26.09 92.16 20.17 27.08 91.03 20.48 3 0 12.22-999 ?-999 ?-999 ? O3 SO4 O 5 mVAL^P 33 27.12 94.28 20.74 26.69 94.08 21.63 29.38 94.91 20.67 29.77 94.47 21.77 27.96 95.44 20.50 27.68 96.59 21.46 3 0 8.87-999 ?-999 ?-999 ? O3 SO4 O 5 mPRO^P 34 30.18 94.96 19.60 29.76 95.36 18.78 32.31 95.02 20.83 32.28 96.22 21.05 31.55 94.45 19.65 32.15 94.96 18.34 3 0 9.68-999 ?-999 ?-999 ? O2 GOL O 118 mGLY^P 35 32.96 94.15 21.59 32.84 93.19 21.32 33.02 95.01 24.00 33.68 95.30 24.98 33.75 94.57 22.73-999.99-999.99-999.99 1 0 10.40-999 ?-999 ?-999 ? O2 GOL O 118 mLEU^P 36 31.68 95.05 23.98 31.27 94.74 23.12 29.92 94.45 25.57 28.79 94.37 25.06 30.90 95.51 25.15 30.18 96.82 24.84 3 0 11.27-999 ?-999 ?-999 ? O3 GOL H 116 mGLU^P 37 30.36 93.63 26.53 31.26 93.88 26.88 28.16 92.87 27.41 27.95 93.83 28.12 29.58 92.49 27.00 30.31 91.83 28.20 2 0 10.42-999 ?-999 ?-999 ? O3 GOL H 116 mGLY^P 38 27.19 92.13 26.91 27.49 91.41 26.29 25.03 93.46 26.50 23.81 93.49 26.54 25.79 92.38 27.27-999.99-999.99-999.99 1 0 13.06-999 ?-999 ?-999 ? O3 GOL H 116 mGLN^P 39 25.73 94.33 25.78 26.71 94.19 25.79 24.67 94.90 23.64 25.31 94.00 23.10 25.05 95.40 25.04 25.93 96.64 24.97 2 0 11.70-999 ?-999 ?-999 ? O1 SO4 O 5 mVAL^P 40 23.61 95.45 23.08 23.16 96.15 23.63 22.96 96.27 20.90 22.82 97.39 21.43 23.16 95.04 21.75 21.85 94.24 21.80 3 0 11.12-999 ?-999 ?-999 ? O1 SO4 O 5 mGLN^P 41 23.00 96.06 19.59 23.18 95.11 19.33 22.00 96.55 17.46 22.00 95.32 17.26 22.80 97.13 18.62 24.16 97.69 18.14 2 0 8.82-999 ?-999 ?-999 ? O2 SO4 O 5 mGLY^P 42 21.31 97.39 16.70 21.41 98.36 16.93 19.43 97.82 15.08 19.60 99.05 15.13 20.47 96.86 15.62-999.99-999.99-999.99 1 0 8.10-999 ?-999 ?-999 ? O1 GOL P 116 mILE^P 43 18.32 97.24 14.63 18.24 96.26 14.82 15.93 97.58 14.36 15.63 96.39 14.46 17.31 98.00 13.93 17.41 97.81 12.38 3 0 8.50-999 ?-999 ?-999 ? C3 GOL N 118 mLYS^P 44 15.08 98.57 14.64 15.49 99.48 14.56 12.82 98.70 13.85 12.91 99.78 13.32 13.70 98.35 15.04 13.36 99.25 16.24 2 0 8.44-999 ?-999 ?-999 ? C3 GOL N 118 mMETP 45 11.96 97.78 13.43 11.97 96.93 13.96 9.67 97.92 12.83 9.27 96.89 13.39 11.09 98.00 12.31 11.37 96.93 11.25 2 0 11.11-999 ?-999 ?-999 ? C3 GOL N 118 mGLU^P 46 8.93 99.02 12.69 9.40 99.77 12.21 6.52 99.07 12.08 6.78 99.35 10.91 7.57 99.11 13.18 7.38 100.46 13.90 2 0 11.89-999 ?-999 ?-999 ? O2 GOL N 118 mGLU^P 47 5.31 98.70 12.49 5.27 98.35 13.43 4.13 100.21 11.03 4.46 101.17 11.72 4.15 98.80 11.61 2.86 98.56 12.39 2 0 15.06-999 ?-999 ?-999 ? O2 GOL N 118 mGLY^P 48 3.78 100.34 9.76 3.58 99.48 9.29 4.94 102.00 8.33 4.90 102.93 7.55 3.70 101.64 9.12-999.99-999.99-999.99 1 0 15.16-999 ?-999 ?-999 ? O2 GOL N 118 mGLY^P 49 6.05 101.30 8.57 5.98 100.64 9.32 8.38 102.27 8.46 9.45 102.41 7.88 7.26 101.51 7.79-999.99-999.99-999.99 1 0 13.49-999 ?-999 ?-999 ? O2 GOL N 118 mVAL^P 50 8.16 102.77 9.67 7.24 102.62 10.04 10.25 102.48 10.89 9.90 101.41 11.41 9.21 103.48 10.38 8.65 104.32 11.57 3 0 9.75-999 ?-999 ?-999 ? O2 GOL N 118 mALA^P 51 11.52 102.83 10.70 11.61 103.68 10.17 13.48 103.03 12.05 13.49 104.25 11.79 12.66 102.07 11.20 13.52 101.51 10.08 2 0 8.10-999 ?-999 ?-999 ? O2 GOL N 118 mSER^P 52 14.15 102.51 13.07 13.95 101.54 13.24 16.27 102.50 14.35 16.19 101.28 14.49 15.08 103.33 13.87 14.36 103.98 15.05 2 0 4.84-999 ?-999 ?-999 ? O2 GOL N 118 mSER^P 53 17.39 103.16 14.60 17.35 104.14 14.42 18.34 102.12 16.58 17.63 102.82 17.31 18.55 102.49 15.11 19.75 103.42 14.98 2 0 -4.33-999 ?-999 ?-999 ? C3 GOL N 118s mVAL^P 54 18.92 101.00 16.98 19.33 100.46 16.25 20.39 100.71 18.78 21.26 99.96 18.31 18.94 100.58 18.36 18.44 99.13 18.55 3 0 4.98-999 ?-999 ?-999 ? O3 GOL N 118 mASN^P 55 20.66 101.71 19.63 19.87 102.29 19.82 23.12 102.21 19.24 24.25 101.84 19.52 21.98 101.94 20.21 22.36 100.79 21.15 2 0 5.62-999 ?-999 ?-999 ? O3 GOL N 118 mMETP 56 22.83 102.91 18.15 21.86 103.14 18.08 23.62 104.77 16.82 22.48 105.21 16.56 23.84 103.31 17.16 23.75 102.47 15.90 2 0 3.74-999 ?-999 ?-999 ? O2 SO4 O 5 mALA^P 57 24.71 105.52 16.85 25.54 105.00 17.06 25.17 107.29 15.18 24.61 108.19 14.54 24.71 106.96 16.60 25.62 107.67 17.64 2 0 -3.75-999 ?-999 ?-999 ? O2 SO4 O 5s mTHR^P 58 26.19 106.60 14.69 26.53 105.86 15.28 25.75 106.54 12.26 25.67 107.24 11.26 26.74 106.91 13.38 28.09 106.24 13.17 2 0 -3.81-999 ?-999 ?-999 ? O2 SO4 O 5s mLEU^P 59 25.01 105.45 12.46 25.23 104.96 13.30 22.59 105.36 12.08 22.24 104.95 13.19 23.97 105.02 11.53 24.04 103.52 11.33 3 0 5.69-999 ?-999 ?-999 ? O2 SO4 O 5 mVAL^P 60 21.80 106.11 11.30 22.22 106.36 10.42 19.45 105.97 10.69 19.26 106.50 9.58 20.47 106.53 11.70 20.32 108.11 11.81 3 0 4.75-999 ?-999 ?-999 ? O1 GOL N 118 mTYR^P 61 18.82 104.87 11.08 19.13 104.50 11.96 16.49 105.11 10.35 16.19 105.70 11.38 17.76 104.29 10.26 17.52 102.82 10.59 3 0 -6.39-999 ?-999 ?-999 ? O1 GOL N 118s mGLU^P 62 15.75 105.12 9.23 16.11 104.53 8.51 13.31 105.15 8.68 12.25 105.38 9.22 14.54 105.91 9.09 14.82 107.04 8.11 2 0 7.83-999 ?-999 ?-999 ? O1 GOL N 118 mSER^P 63 13.43 104.25 7.72 14.35 104.12 7.35 12.61 102.19 6.66 13.76 101.96 6.33 12.25 103.53 7.27 11.50 104.39 6.26 2 0 10.40-999 ?-999 ?-999 ? O3 GOL P 116 mTRP^P 64 11.62 101.32 6.53 10.73 101.63 6.87 10.63 99.63 5.05 9.50 100.11 5.27 11.83 100.01 5.92 12.02 98.92 7.00 3 0 9.68-999 ?-999 ?-999 ? O3 GOL P 116 mLYS^P 65 10.90 98.77 4.07 11.87 98.56 4.01 10.30 96.79 2.85 11.48 96.56 2.65 9.87 98.19 3.19 9.78 98.91 1.84 2 0 11.92-999 ?-999 ?-999 ? O3 GOL P 116 mGLN^P 66 9.32 95.90 2.73 8.41 96.25 2.94 8.73 94.22 1.08 7.50 94.34 1.10 9.56 94.52 2.33 9.21 93.55 3.44 2 0 12.91-999 ?-999 ?-999 ? C3 GOL P 116 mGLU^P 67 9.40 93.86 -0.01 10.39 93.87 0.12 9.14 92.07 -1.60 10.29 91.84 -1.96 8.72 93.49 -1.27 9.10 94.48 -2.38 2 0 15.27-999 ?-999 ?-999 ? C3 GOL P 116 mGLY^P 68 8.21 91.13 -1.46 7.29 91.49 -1.27 9.52 89.39 -0.51 9.26 89.62 0.68 8.49 89.71 -1.59-999.99-999.99-999.99 1 0 16.97-999 ?-999 ?-999 ? C3 GOL P 116 mTHR^P 69 10.70 88.93 -0.93 10.78 88.83 -1.92 12.88 89.65 0.00 13.93 89.43 0.62 11.77 88.61 0.00 12.33 87.20 -0.25 2 0 14.38-999 ?-999 ?-999 ? C1 GOL P 116 mLYS^P 70 12.65 90.80 -0.65 11.79 90.81 -1.17 13.23 92.87 0.56 12.06 93.21 0.76 13.58 91.94 -0.60 13.53 92.80 -1.87 2 0 11.70-999 ?-999 ?-999 ? C3 GOL P 116 mLEU^P 71 14.25 93.29 1.32 15.13 92.87 1.10 14.80 95.53 1.91 15.96 95.46 1.47 14.07 94.26 2.38 14.67 93.77 3.68 3 0 8.91-999 ?-999 ?-999 ? C3 GOL P 116 mILE^P 72 14.11 96.66 2.00 13.19 96.56 2.37 14.75 98.82 2.82 13.73 99.10 3.45 14.65 97.93 1.59 13.80 98.59 0.47 3 0 8.16-999 ?-999 ?-999 ? O3 GOL P 116 mLEU^P 73 15.97 99.20 3.19 16.69 98.89 2.57 16.78 101.36 4.03 17.80 101.45 3.32 16.23 100.01 4.40 17.25 99.32 5.32 3 0 5.59-999 ?-999 ?-999 ? O3 GOL P 116 mTHR^P 74 16.11 102.41 4.51 15.31 102.15 5.06 17.01 104.40 5.56 16.45 104.16 6.63 16.48 103.79 4.26 15.27 104.61 3.79 2 0 7.26-999 ?-999 ?-999 ? O3 GOL P 116 mGLY^P 75 18.09 105.17 5.46 18.46 105.26 4.53 19.69 106.82 6.18 19.76 107.20 5.01 18.67 105.80 6.61-999.99-999.99-999.99 1 0 7.56-999 ?-999 ?-999 ? O3 GOL P 116 mLYS^P 76 20.50 107.23 7.14 20.29 106.86 8.05 22.73 107.89 7.83 22.54 107.37 8.94 21.57 108.14 6.88 21.05 109.58 6.97 2 0 5.19-999 ?-999 ?-999 ? O1 GOL O 117 mSER^P 77 23.93 108.23 7.38 23.95 108.57 6.43 25.56 109.53 8.50 25.39 110.42 7.68 25.12 108.12 8.19 26.20 107.30 7.48 2 0 -4.28-999 ?-999 ?-999 ? O1 GOL O 117s mILE^P 78 26.13 109.70 9.69 26.24 108.85 10.21 28.05 110.97 10.47 28.57 110.00 11.01 26.55 111.00 10.19 25.86 111.36 11.55 3 0 7.41-999 ?-999 ?-999 ? O1 GOL O 117 mGLY^P 79 28.73 112.03 10.09 28.19 112.72 9.60 30.69 113.34 9.62 30.11 113.75 8.61 30.14 112.15 10.36-999.99-999.99-999.99 1 0 6.71-999 ?-999 ?-999 ? O1 GOL M 117 mASN^P 80 31.81 113.87 10.12 32.11 113.45 10.97 31.71 116.23 9.34 31.96 117.00 8.42 32.52 114.96 9.49 33.01 114.51 8.11 2 0 8.56-999 ?-999 ?-999 ? O1 GOL M 117 mGLY^P 81 30.76 116.44 10.26 30.70 115.72 10.95 28.89 117.55 9.13 28.34 118.57 8.71 29.90 117.63 10.25-999.99-999.99-999.99 1 0 9.76-999 ?-999 ?-999 ? O1 GOL M 117 mGLN^P 82 28.63 116.33 8.65 29.07 115.58 9.15 26.95 114.88 7.66 27.19 114.06 8.56 27.77 116.12 7.51 28.64 116.02 6.24 2 0 10.16-999 ?-999 ?-999 ? O1 GOL O 117 mTHR^P 83 25.98 114.76 6.77 25.95 115.52 6.11 24.99 113.08 5.34 24.99 113.87 4.38 25.06 113.64 6.74 23.65 114.11 7.13 2 0 7.41-999 ?-999 ?-999 ? O1 GOL O 117 mILE^P 84 24.96 111.75 5.20 25.02 111.25 6.07 23.69 110.13 3.91 23.70 109.19 4.72 24.83 111.12 3.89 26.12 110.35 3.47 3 0 -4.51-999 ?-999 ?-999 ? O1 GOL O 117s mGLU^P 85 22.71 110.34 3.03 22.83 111.15 2.46 21.94 108.16 2.20 22.75 108.17 1.30 21.56 109.45 2.92 20.44 110.13 2.12 2 0 5.18-999 ?-999 ?-999 ? O1 GOL O 117 mPHE^P 86 21.32 107.06 2.60 20.71 107.18 3.39 20.24 105.00 1.87 19.34 105.22 2.69 21.53 105.79 1.92 22.61 104.95 2.61 3 0 -4.90-999 ?-999 ?-999 ? O1 GOL O 117s mVAL^P 87 20.15 104.13 0.88 20.92 104.17 0.24 19.67 101.86 0.38 20.27 101.73 -0.67 19.04 103.20 0.74 18.07 103.62 -0.32 3 0 7.31-999 ?-999 ?-999 ? O3 GOL P 116 mASP^P 88 19.57 100.89 1.29 19.07 101.18 2.11 19.06 98.52 0.79 18.01 98.45 1.43 20.13 99.55 1.13 20.86 99.13 2.40 2 0 -5.13-999 ?-999 ?-999 ? O2 GOL O 116s mTHR^P 89 19.32 97.72 -0.24 20.20 97.90 -0.69 19.02 95.31 -0.44 20.03 95.00 -1.05 18.39 96.68 -0.64 17.98 96.86 -2.11 2 0 5.98-999 ?-999 ?-999 ? O2 GOL O 116 mMETP 90 18.39 94.52 0.44 17.55 94.92 0.79 17.91 92.07 0.51 16.70 92.31 0.40 18.88 93.20 0.85 19.01 93.20 2.39 2 0 -6.45-999 ?-999 ?-999 ? O2 GOL O 116s mASP^P 91 18.42 90.85 0.36 19.42 90.82 0.34 17.41 89.13 1.65 18.34 89.10 2.42 17.60 89.67 0.24 18.31 88.62 -0.61 2 0 9.69-999 ?-999 ?-999 ? O2 GOL O 116 mILE^P 92 16.20 88.71 1.99 15.51 88.86 1.28 16.10 86.58 3.03 15.38 86.02 2.22 15.93 88.07 3.28 14.49 88.35 3.78 3 0 10.39-999 ?-999 ?-999 ? C1 GOL P 116 mLYS^P 93 17.06 85.96 3.73 17.53 86.57 4.37 16.75 83.65 4.63 16.55 82.46 4.35 17.42 84.56 3.61 18.94 84.42 3.71 2 0 10.97-999 ?-999 ?-999 ? O4 SO4 P 14 mARG^P 94 16.40 84.21 5.77 16.64 85.18 5.83 14.99 84.51 7.71 15.51 85.59 8.00 15.72 83.50 6.83 16.72 82.68 7.63 2 0 -7.39-999 ?-999 ?-999 ? O4 SO4 P 14s mLEU^P 95 13.77 84.16 8.10 13.50 83.26 7.77 12.04 84.10 9.78 11.19 83.38 9.26 12.92 85.01 8.93 12.06 85.93 8.07 3 0 -6.62-999 ?-999 ?-999 ? O4 SO4 P 14s mTHR^P 96 12.30 84.09 11.07 13.07 84.67 11.33 11.24 84.22 13.21 11.62 85.39 13.21 11.54 83.30 12.02 12.38 82.14 12.54 2 0 -4.66-999 ?-999 ?-999 ? O4 SO4 P 14s mALA^P 97 10.57 83.67 14.21 10.31 82.72 14.07 11.50 84.94 16.10 11.48 85.99 16.72 10.24 84.42 15.41 9.46 83.54 16.38 2 0 6.14-999 ?-999 ?-999 ? O4 SO4 P 14 mASP^P 98 12.60 84.20 15.98 12.49 83.41 15.37 15.01 85.04 15.85 15.96 85.55 16.43 13.84 84.53 16.67 14.31 83.29 17.44 2 0 4.48-999 ?-999 ?-999 ? O4 SO4 P 14 mSER^P 99 14.96 84.89 14.52 14.10 84.50 14.18 15.69 85.94 12.33 14.62 85.68 11.75 16.07 85.27 13.65 16.89 84.03 13.26 2 0 -3.99-999 ?-999 ?-999 ? O4 SO4 P 14s mLEU^P 100 16.63 86.76 11.87 17.40 86.86 12.50 17.97 87.34 9.99 18.94 87.77 10.60 16.57 87.45 10.61 16.21 88.94 10.81 3 0 7.03-999 ?-999 ?-999 ? O4 SO4 P 14 mVAL^P 101 18.07 86.74 8.81 17.21 86.37 8.47 19.13 87.39 6.78 18.18 87.10 6.05 19.34 86.65 8.10 19.80 85.19 7.87 3 0 8.81-999 ?-999 ?-999 ? O4 SO4 P 14 mLEU^P 102 20.00 88.37 6.52 20.69 88.49 7.23 21.23 88.93 4.52 22.26 88.59 5.11 19.96 89.19 5.31 19.86 90.66 5.68 3 0 6.82-999 ?-999 ?-999 ? C1 GOL P 116 mASP^P 103 21.17 89.13 3.20 20.29 89.47 2.88 22.32 89.82 1.11 21.28 90.31 0.67 22.30 88.85 2.30 22.17 87.40 1.82 2 0 7.25-999 ?-999 ?-999 ? C1 GOL O 116 mASN^P 104 23.52 90.11 0.62 24.28 89.72 1.15 24.93 90.36 -1.28 26.06 90.57 -0.82 23.71 90.91 -0.57 23.91 92.39 -0.27 2 0 -5.01-999 ?-999 ?-999 ? O1 GOL O 116s mGLN^P 105 24.69 89.67 -2.39 23.73 89.66 -2.68 26.34 87.96 -2.14 25.63 87.05 -1.68 25.74 88.97 -3.13 26.78 89.95 -3.71 2 0 6.89-999 ?-999 ?-999 ? O1 GOL O 116 mGLY^P 106 27.61 88.10 -1.77 28.09 88.86 -2.21 27.97 87.57 0.66 27.92 86.69 1.53 28.22 87.18 -0.80-999.99-999.99-999.99 1 0 7.89-999 ?-999 ?-999 ? O1 GOL O 116 mMETP 107 27.75 88.86 0.91 27.64 89.42 0.09 26.44 89.16 3.13 25.43 89.84 2.98 27.69 89.39 2.26 27.96 90.89 2.20 2 0 5.85-999 ?-999 ?-999 ? O1 GOL O 116 mGLU^P 108 26.57 88.29 4.13 27.50 87.94 4.23 25.57 88.43 6.43 26.67 88.67 6.93 25.46 87.90 5.00 25.35 86.39 4.96 2 0 8.01-999 ?-999 ?-999 ? O1 GOL P 116 mILE^P 109 24.43 88.65 7.08 23.61 88.46 6.53 23.20 88.48 9.18 22.11 88.37 8.61 24.38 89.14 8.45 24.25 90.69 8.51 3 0 -5.85-999 ?-999 ?-999 ? O1 GOL P 116s mARG^P 110 23.43 88.03 10.41 24.37 88.16 10.73 22.02 88.31 12.40 22.91 88.86 13.08 22.39 87.42 11.22 22.83 86.03 11.71 2 0 -8.02-999 ?-999 ?-999 ? O1 GOL P 116s mTYR^P 111 20.71 88.48 12.61 20.13 88.04 11.93 19.28 88.35 14.59 18.63 87.44 14.05 20.20 89.25 13.77 19.36 90.44 13.36 3 0 -8.37-999 ?-999 ?-999 ? O1 GOL P 116s mALA^P 112 19.22 88.63 15.90 19.86 89.35 16.18 17.22 88.91 17.25 17.43 90.13 17.30 18.33 87.95 16.83 19.08 87.49 18.06 2 0 7.74-999 ?-999 ?-999 ? O2 SO4 P 14 mLYS^P 113 16.04 88.37 17.55 16.00 87.38 17.42 15.30 89.68 19.40 15.74 88.88 20.24 14.91 89.17 18.02 13.65 88.31 18.12 2 0 8.85-999 ?-999 ?-999 ? O4 SO4 P 14 mGLN^P 114 15.14 90.97 19.65 14.72 91.49 18.90 14.71 91.09 22.08 13.48 91.14 22.02 15.56 91.57 20.92 15.56 93.11 20.85 2 0 12.26-999 ?-999 ?-999 ? O2 SO4 P 14 mLYS^P 115 15.38 90.62 23.14 16.37 90.66 23.04 14.08 91.23 25.16 14.49 92.39 25.04 14.71 90.10 24.34 15.70 89.30 25.20 2 0 13.00-999 ?-999 ?-999 ? O2 SO4 P 14