HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 25-MAY-07 2Q22 COMPND UNCHARACTERIZED PROTEIN; COMPND 3 CHAIN: A, B, C; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ANABAENA VARIABILIS ATCC 29413; SOURCE 3 ORGANISM_TAXID: 240292; SOURCE 4 STRAIN: PCC 7937; SOURCE 5 GENE: YP_323524.1, AVA_3019; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 68 8 HET MSE A 128 8 HET MSE B 68 8 HET MSE B 128 8 HET MSE C 68 8 HET MSE C 128 8 HET ACT B 139 4 HET ACT C 139 4 HET ACT A 139 4 HET ACT A 140 4 HET CL A 141 1 HET CL B 140 1 HET CL B 141 1 HET PG4 B 142 13 HET PG4 A 142 13 HET EDO C 140 4 HET EDO C 141 4 SITE 1 AC1 7 VAL B 86 GLU B 87 SER B 105 TYR B 106 SITE 1 AC2 6 GLU C 87 SER C 105 TYR C 106 GLY C 108 SITE 1 AC3 8 VAL A 86 GLU A 87 SER A 105 TYR A 106 SITE 1 AC4 6 THR A 60 ALA A 61 ASP A 62 TYR A 91 SITE 1 AC5 3 CYS A 23 MSE A 128 GLY A 130 SITE 1 AC6 2 CYS B 23 GLY B 130 SITE 1 AC7 1 HOH B 160 SITE 1 AC8 8 TYR A 120 TYR A 121 ILE B 17 LYS B 20 SITE 1 AC9 3 LYS A 20 TYR C 120 TYR C 121 SITE 1 BC1 3 GLU C 87 GLY C 88 HIS C 110 SITE 1 BC2 8 THR C 60 ALA C 61 ASP C 62 VAL C 86 mASN.A 8 -8.99 19.69 5.49 -9.93 19.37 5.48 -7.26 20.91 4.21 -7.68 20.50 3.12 -7.58 20.18 5.51 -6.57 19.04 5.73 2 0 13.58-999 ?-999 ?-999 ? C6 PG4 A 142 mLEU.A 9 -6.50 21.99 4.31 -6.04 22.11 5.19 -5.04 22.71 2.52 -4.03 22.66 3.20 -6.39 22.91 3.18 -6.54 24.35 3.68 3 0 11.24-999 ?-999 ?-999 ? C5 PG4 A 142 mTHR~A 10 -5.05 22.56 1.19 -5.96 22.54 0.79 -3.26 23.80 0.08 -3.98 24.79 0.11 -3.81 22.42 0.42 -4.04 21.72 -0.90 2 0 12.56-999 ?-999 ?-999 ? O4 PG4 A 142 mTHR~A 11 -1.99 23.84 -0.28 -1.52 22.96 -0.24 -2.02 25.72 -1.89 -2.18 26.94 -1.94 -1.34 25.09 -0.69 0.14 24.87 -1.01 2 0 13.07-999 ?-999 ?-999 ? O4 PG4 A 142 mALA~A 12 -2.41 24.89 -2.86 -2.20 23.93 -2.70 -4.44 25.99 -3.73 -4.88 26.97 -4.37 -3.08 25.40 -4.06 -3.24 24.29 -5.10 2 0 11.23-999 ?-999 ?-999 ? O4 PG4 A 142 mASP~A 13 -5.13 25.38 -2.76 -4.68 24.57 -2.37 -6.26 27.24 -1.64 -7.01 28.17 -1.92 -6.42 25.88 -2.31 -7.05 24.91 -1.30 2 0 8.00-999 ?-999 ?-999 ? O4 PG4 A 142 mALA~A 14 -5.27 27.33 -0.76 -4.76 26.48 -0.63 -4.70 29.69 -1.02 -5.25 30.78 -0.86 -4.96 28.55 -0.04 -3.75 28.32 0.84 2 0 8.46-999 ?-999 ?-999 ? C5 PG4 A 142 mLYS~A 15 -3.88 29.42 -2.03 -3.53 28.49 -2.04 -4.74 30.86 -3.81 -4.92 32.05 -4.12 -3.53 30.44 -3.03 -2.50 29.92 -4.04 2 0 9.72-999 ?-999 ?-999 ? O4 PG4 A 142 mLYS~A 16 -5.58 29.89 -4.15 -5.32 28.97 -3.87 -7.66 31.14 -4.05 -8.22 32.10 -4.57 -6.79 30.20 -4.87 -7.53 28.91 -5.20 2 0 6.75-999 ?-999 ?-999 ? O4 PG4 A 142 mILE~A 17 -7.78 30.88 -2.76 -7.27 30.08 -2.45 -8.02 33.17 -1.87 -8.73 34.14 -2.12 -8.59 31.74 -1.90 -8.69 31.18 -0.49 3 0 4.61-999 ?-999 ?-999 ? C5 PG4 A 142 mLEU~A 18 -6.73 33.29 -1.62 -6.24 32.43 -1.52 -6.14 35.34 -2.84 -6.29 36.55 -2.91 -6.13 34.61 -1.50 -4.71 34.52 -0.91 3 0 7.47-999 ?-999 ?-999 ? C4 PG4 A 142 mASN~A 19 -6.03 34.58 -3.93 -6.00 33.60 -3.77 -7.29 35.83 -5.63 -7.33 36.65 -6.53 -5.96 35.20 -5.24 -5.47 34.18 -6.27 2 0 7.61-999 ?-999 ?-999 ? CL CL A 141 mLYS~A 20 -8.37 35.47 -4.94 -8.23 34.73 -4.29 -9.56 37.66 -4.88 -10.37 38.40 -5.40 -9.64 36.15 -5.16 -10.73 35.53 -4.28 2 0 -6.36-999 ?-999 ?-999 ? O2 PG4 A 142s mPHE.A 21 -8.60 38.09 -4.06 -7.99 37.36 -3.75 -7.45 40.27 -4.55 -7.24 41.45 -4.37 -8.45 39.51 -3.66 -8.02 39.61 -2.20 3 0 6.64-999 ?-999 ?-999 ? CL CL A 141 mASN.A 22 -6.83 39.56 -5.49 -7.13 38.61 -5.54 -6.22 41.45 -6.95 -7.31 41.59 -7.47 -5.81 40.12 -6.37 -5.54 39.12 -7.49 2 0 4.08-999 ?-999 ?-999 ? CL CL A 141 mCYH.A 23 -5.37 42.46 -6.80 -4.52 42.20 -6.34 -6.93 44.51 -6.78 -7.38 45.51 -7.38 -5.66 43.81 -7.30 -5.71 43.80 -8.82 2 0 -4.40-999 ?-999 ?-999 ? CL CL A 141s mLEU.A 24 -7.50 44.06 -5.66 -7.09 43.22 -5.29 -8.11 45.93 -4.24 -7.33 45.73 -3.29 -8.64 44.77 -5.08 -9.49 43.87 -4.21 3 0 6.85-999 ?-999 ?-999 ? CL CL A 141 mASP.A 25 -8.53 47.14 -4.59 -9.14 47.14 -5.38 -8.78 48.47 -2.51 -8.20 49.03 -1.60 -8.13 48.35 -3.88 -8.51 49.58 -4.69 2 0 7.60-999 ?-999 ?-999 ? OXT ACT A 139 mILE.A 26 -10.02 47.99 -2.40 -10.34 47.54 -3.23 -11.30 46.71 -0.79 -11.98 46.05 -1.56 -10.83 48.11 -1.17 -12.02 49.06 -1.38 3 0 9.60-999 ?-999 ?-999 ? OXT ACT A 139 mALA.A 27 -10.90 46.24 0.37 -10.34 46.88 0.89 -12.75 44.82 1.05 -13.38 45.78 1.52 -11.26 44.90 0.82 -10.52 44.54 2.10 2 0 10.22-999 ?-999 ?-999 ? O2 PG4 A 142 mPRO.A 28 -13.35 43.67 0.71 -12.75 42.97 0.32 -15.10 43.20 2.34 -14.25 42.80 3.12 -14.77 43.51 0.90 -15.10 42.33 0.03 3 0 8.10-999 ?-999 ?-999 ? C2 PG4 A 142 mILE.A 29 -16.36 43.41 2.67 -16.88 43.92 1.99 -17.28 41.46 3.71 -18.13 41.17 2.88 -16.91 42.93 3.92 -18.15 43.76 4.26 3 0 8.97-999 ?-999 ?-999 ? C2 PG4 A 142 mLEU.A 30 -16.64 40.55 4.45 -16.03 40.94 5.13 -17.76 38.54 5.34 -17.76 38.99 6.48 -16.83 39.13 4.27 -15.49 38.41 4.39 3 0 6.65-999 ?-999 ?-999 ? C2 PG4 A 142 mLYS~A 31 -18.51 37.52 4.95 -18.47 37.32 3.97 -18.42 36.01 6.87 -17.27 35.77 6.60 -19.32 36.76 5.88 -20.20 35.78 5.11 2 0 7.88-999 ?-999 ?-999 ? C3 PG4 A 142 mPRO~A 32 -18.95 35.67 8.05 -19.90 35.96 8.16 -17.39 33.71 8.59 -16.19 33.55 8.89 -18.18 34.95 9.07 -19.26 34.57 10.07 3 0 9.66-999 ?-999 ?-999 ? C3 PG4 A 142 mSER~A 33 -18.05 32.85 7.82 -18.99 33.10 7.61 -16.43 31.91 6.21 -15.49 31.15 5.98 -17.39 31.64 7.36 -18.43 30.61 6.94 2 0 8.27-999 ?-999 ?-999 ? C3 PG4 A 142 mGLU~A 34 -16.66 32.99 5.47 -17.51 33.48 5.67 -14.45 33.87 5.13 -13.37 33.58 4.67 -15.73 33.40 4.45 -16.31 34.52 3.58 2 0 4.59-999 ?-999 ?-999 ? C3 PG4 A 142 mLYS~A 35 -14.60 34.63 6.22 -15.54 34.83 6.50 -12.64 33.94 7.44 -11.43 34.00 7.41 -13.45 35.10 6.93 -13.84 35.92 8.13 2 0 6.80-999 ?-999 ?-999 ? C3 PG4 A 142 mGLU~A 36 -13.30 32.90 7.95 -14.29 32.99 7.93 -11.76 31.10 7.38 -10.65 30.70 7.65 -12.58 31.74 8.47 -13.54 30.70 9.06 2 0 8.51-999 ?-999 ?-999 ? C4 PG4 A 142 mSER~A 37 -12.30 30.98 6.17 -13.25 31.30 6.11 -10.34 31.23 4.71 -9.26 30.71 4.51 -11.55 30.40 5.05 -12.41 30.31 3.82 2 0 5.95-999 ?-999 ?-999 ? C5 PG4 A 142 mVAL~A 38 -10.53 32.54 4.65 -11.46 32.86 4.86 -8.35 33.40 5.37 -7.15 33.49 5.07 -9.43 33.41 4.30 -9.89 34.83 3.91 3 0 5.68-999 ?-999 ?-999 ? C4 PG4 A 142 mARG~A 39 -8.76 33.28 6.63 -9.75 33.25 6.74 -6.92 31.97 7.60 -5.70 32.05 7.70 -7.81 33.21 7.72 -8.53 33.14 9.05 2 0 9.36-999 ?-999 ?-999 ? C4 PG4 A 142 mARG~A 40 -7.56 30.83 7.39 -8.55 30.91 7.32 -5.89 29.63 6.10 -4.74 29.16 6.22 -6.84 29.60 7.28 -7.84 28.44 7.15 2 0 10.17-999 ?-999 ?-999 ? C5 PG4 A 142 mALA~A 41 -6.35 30.14 4.97 -7.31 30.41 5.04 -4.29 31.16 4.04 -3.17 30.81 3.69 -5.52 30.29 3.75 -6.35 30.92 2.62 2 0 8.73-999 ?-999 ?-999 ? C5 PG4 A 142 mLEU~A 42 -4.50 32.27 4.74 -5.44 32.38 5.06 -2.41 32.64 5.95 -1.22 32.80 5.75 -3.42 33.22 4.98 -3.93 34.56 5.49 3 0 11.01-999 ?-999 ?-999 ? C4 PG4 A 142 mILE~A 43 -2.87 31.95 6.97 -3.87 31.89 7.01 -1.14 30.26 7.28 0.05 30.19 7.53 -1.99 31.35 7.93 -2.78 30.81 9.11 3 0 13.89-999 ?-999 ?-999 ? C4 PG4 A 142 mLEU~A 44 -1.74 29.42 6.44 -2.72 29.59 6.33 0.10 28.96 4.87 1.28 28.65 5.01 -0.99 28.35 5.74 -1.92 27.45 4.90 3 0 13.90-999 ?-999 ?-999 ? C5 PG4 A 142 mILE~A 45 -0.31 29.86 3.98 -1.29 30.06 4.01 1.75 31.21 3.72 2.89 31.14 3.22 0.59 30.50 3.04 -0.17 31.46 2.09 3 0 14.10-999 ?-999 ?-999 ? C5 PG4 A 142 mTHR~A 46 1.51 31.88 4.83 0.56 31.86 5.14 3.61 31.63 6.14 4.75 32.01 6.35 2.59 32.57 5.50 2.10 33.51 6.57 2 0 14.92-999 ?-999 ?-999 ? CL CL A 141 mLYS~A 47 3.21 30.40 6.46 2.23 30.25 6.34 5.08 28.88 5.84 6.12 28.29 6.12 4.15 29.38 6.95 3.37 28.19 7.53 2 0 18.53-999 ?-999 ?-999 ? CL CL A 141 mLEU~A 48 4.67 29.06 4.60 3.77 29.47 4.53 6.37 29.86 2.97 6.89 29.82 1.83 5.47 28.70 3.45 4.55 28.26 2.33 3 0 17.56-999 ?-999 ?-999 ? CL CL A 141 mSER.A 49 6.53 30.88 3.83 6.01 30.80 4.67 8.28 32.34 4.74 7.96 31.98 5.87 7.42 32.00 3.53 6.63 33.22 3.06 2 0 16.37-999 ?-999 ?-999 ? CL CL A 141 mASP.A 50 9.39 33.01 4.50 9.54 33.26 3.54 9.80 34.51 6.45 9.98 34.54 7.67 10.30 33.34 5.61 11.71 33.66 5.09 2 0 18.65-999 ?-999 ?-999 ? CL CL A 141 mTYR^A 51 9.21 35.50 5.81 9.18 35.41 4.81 7.60 37.35 5.76 7.42 37.10 4.56 8.66 36.62 6.57 9.75 37.58 6.97 3 0 16.87-999 ?-999 ?-999 ? CL CL A 141 mGLN^A 52 6.90 38.24 6.46 7.15 38.31 7.43 6.04 40.53 6.11 6.70 40.95 7.09 5.85 39.04 5.84 4.46 38.56 6.28 2 0 13.93-999 ?-999 ?-999 ? CL CL A 141 mILE^A 53 5.52 41.35 5.20 5.16 40.88 4.39 4.02 43.11 5.22 3.38 42.62 4.29 5.49 42.79 5.38 6.35 43.55 4.34 3 0 13.08-999 ?-999 ?-999 ? CL CL A 141 mLEU^A 54 3.47 43.88 6.16 4.08 44.11 6.92 2.03 45.78 5.69 2.80 46.60 6.20 2.10 44.34 6.08 1.39 44.20 7.42 3 0 12.21-999 ?-999 ?-999 ? CL CL A 141 mGLY^A 55 1.09 46.09 4.80 0.66 45.27 4.41 -0.78 47.61 4.73 -1.59 46.91 4.11 0.71 47.46 4.43-999.99-999.99-999.99 1 0 10.36-999 ?-999 ?-999 ? O ACT A 139 mILE^A 56 -1.13 48.50 5.67 -0.36 49.06 5.98 -3.03 50.03 5.90 -2.44 50.99 6.32 -2.50 48.65 6.19 -2.60 48.39 7.69 3 0 10.32-999 ?-999 ?-999 ? O ACT A 139 mCYH^A 57 -4.11 50.13 5.10 -4.39 49.25 4.71 -6.19 51.41 5.54 -7.00 50.48 5.35 -4.80 51.41 4.83 -4.98 51.66 3.32 2 0 8.02-999 ?-999 ?-999 ? O ACT A 139 mALA^A 58 -6.46 52.42 6.35 -5.76 53.14 6.36 -8.20 53.90 7.22 -7.47 54.88 7.02 -7.65 52.47 7.15 -7.34 51.97 8.48 2 0 9.42-999 ?-999 ?-999 ? O ACT A 140 mASP.A 59 -9.49 54.01 7.50 -9.96 53.14 7.60 -9.65 56.08 8.89 -9.70 57.29 8.92 -10.12 55.33 7.65 -11.63 55.20 7.79 2 0 8.05-999 ?-999 ?-999 ? O ACT A 140 mTHR~A 60 -9.20 55.38 9.92 -9.15 54.39 9.77 -7.66 55.27 11.77 -7.47 54.09 11.49 -8.81 56.04 11.16 -9.96 55.99 12.17 2 0 -4.30-999 ?-999 ?-999 ? O ACT A 140s mALA~A 61 -6.89 55.94 12.61 -7.13 56.91 12.74 -6.27 54.08 14.05 -5.63 53.05 14.02 -5.79 55.28 13.25 -5.05 56.25 14.14 2 0 -3.83-999 ?-999 ?-999 ? O ACT A 140s mASP~A 62 -7.40 54.22 14.78 -7.85 55.10 14.70 -8.17 51.86 14.81 -7.80 50.76 15.20 -7.88 53.12 15.63 -9.14 53.57 16.41 2 0 -4.03-999 ?-999 ?-999 ? O ACT A 140s mGLU~A 63 -8.81 52.01 13.65 -9.02 52.95 13.40 -7.85 50.22 12.33 -7.66 48.99 12.25 -9.14 50.84 12.85 -10.02 51.24 11.66 2 0 6.76-999 ?-999 ?-999 ? O ACT A 140 mGLY~A 64 -6.93 51.08 11.92 -7.18 52.05 11.98 -4.87 49.87 12.46 -4.25 48.85 12.14 -5.68 50.60 11.44-999.99-999.99-999.99 1 0 8.05-999 ?-999 ?-999 ? O ACT A 140 mLEU~A 65 -4.78 50.44 13.65 -5.26 51.31 13.72 -4.66 48.53 15.23 -3.94 47.60 15.58 -4.03 49.84 14.77 -3.96 50.82 15.94 3 0 8.51-999 ?-999 ?-999 ? O ACT A 140 mLEU~A 66 -5.99 48.43 15.18 -6.45 49.27 14.92 -6.34 46.08 14.49 -6.02 44.96 14.87 -6.68 47.16 15.49 -8.21 47.33 15.56 3 0 10.09-999 ?-999 ?-999 ? O ACT A 140 mALA~A 67 -6.35 46.42 13.22 -6.68 47.35 13.05 -4.45 45.06 12.42 -4.14 43.90 12.31 -5.90 45.50 12.19 -6.05 46.10 10.79 2 0 12.28-999 ?-999 ?-999 ? O ACT A 140 mMETA 68 -3.56 46.01 12.69 -3.94 46.93 12.73 -2.03 44.72 14.09 -1.29 43.74 13.99 -2.17 45.70 12.92 -1.40 46.95 13.24 2 0 13.23-999 ?-999 ?-999 ? O ACT A 140 mLYS~A 69 -2.68 45.02 15.20 -3.30 45.81 15.15 -3.02 42.79 16.16 -2.31 41.82 16.49 -2.48 44.21 16.37 -3.01 44.89 17.64 2 0 14.24-999 ?-999 ?-999 ? O ACT A 140 mTHR~A 70 -4.18 42.66 15.49 -4.57 43.51 15.14 -4.09 40.54 14.23 -3.87 39.35 14.44 -4.79 41.37 15.30 -6.28 41.47 15.02 2 0 16.14-999 ?-999 ?-999 ? O ACT A 140 mTYR~A 71 -3.76 41.12 13.08 -4.07 42.06 12.96 -1.66 39.94 12.66 -1.25 38.79 12.49 -3.00 40.38 12.08 -2.73 41.20 10.82 3 0 17.16-999 ?-999 ?-999 ? CL CL A 141 mSER~A 72 -0.95 40.85 13.30 -1.42 41.72 13.44 0.43 39.40 14.74 1.23 38.49 14.62 0.42 40.55 13.73 1.11 41.80 14.27 2 0 18.84-999 ?-999 ?-999 ? O ACT A 140 mHIS~A 73 -0.54 39.40 15.66 -1.10 40.22 15.68 -1.01 36.95 15.85 -0.34 35.95 16.14 -0.75 38.29 16.55 -1.91 38.59 17.50 3 0 20.35-999 ?-999 ?-999 ? O ACT A 140 mALA~A 74 -1.99 36.91 14.94 -2.46 37.78 14.79 -1.12 35.19 13.42 -0.92 34.01 13.27 -2.32 35.67 14.22 -3.50 35.87 13.30 2 0 18.00-999 ?-999 ?-999 ? C4 PG4 A 142 mLEU~A 75 -0.29 36.10 12.94 -0.57 37.05 13.11 2.10 35.37 13.13 3.17 34.98 12.66 0.93 35.70 12.23 1.36 36.77 11.23 3 0 18.63-999 ?-999 ?-999 ? CL CL A 141 mGLY.A 76 1.92 35.51 14.43 1.01 35.80 14.70 4.08 36.32 15.48 5.20 36.03 15.90 3.02 35.24 15.35-999.99-999.99-999.99 1 0 22.10-999 ?-999 ?-999 ? CL CL A 141 mTYR.A 77 3.73 37.56 15.18 2.80 37.65 14.84 4.33 39.57 16.53 3.18 39.92 16.74 4.67 38.69 15.33 4.63 39.59 14.11 3 0 21.77-999 ?-999 ?-999 ? CL CL A 141 mGLU.A 78 5.36 39.97 17.27 6.22 39.53 17.03 5.05 42.32 17.68 5.57 42.56 16.58 5.21 40.95 18.33 6.42 40.95 19.27 2 0 20.89-999 ?-999 ?-999 ? CH3 ACT A 140 mVAL.A 79 4.34 43.21 18.36 3.92 42.87 19.20 4.43 45.59 18.98 4.49 45.20 20.13 4.19 44.59 17.87 2.80 44.84 17.19 3 0 17.37-999 ?-999 ?-999 ? CH3 ACT A 140 mPRO.A 80 4.60 46.87 18.63 4.70 47.03 17.65 3.19 48.41 19.94 2.27 48.09 19.19 4.62 47.94 19.63 5.43 49.05 18.95 3 0 15.48-999 ?-999 ?-999 ? CH3 ACT A 140 mASP.A 82 3.33 50.91 20.99 3.81 51.54 21.60 2.94 52.94 19.58 4.00 53.58 19.74 2.40 52.00 20.69 2.17 52.89 21.94 2 0 11.64-999 ?-999 ?-999 ? CH3 ACT A 140 mLEU.A 83 2.20 53.05 18.50 1.41 52.45 18.47 1.81 55.31 17.72 0.64 55.29 18.07 2.54 54.00 17.44 2.14 53.43 16.10 3 0 10.29-999 ?-999 ?-999 ? CH3 ACT A 140 mPRO.A 84 2.47 56.44 17.49 3.45 56.35 17.30 0.70 57.81 16.42 0.87 57.27 15.33 1.75 57.71 17.55 2.82 58.78 17.35 3 0 8.74-999 ?-999 ?-999 ? CH3 ACT A 140 mVAL.A 85 -0.38 58.51 16.67 -0.39 58.97 17.56 -1.45 59.90 14.91 -0.73 60.85 15.23 -1.46 58.56 15.67 -2.82 58.35 16.34 3 0 5.75-999 ?-999 ?-999 ? CH3 ACT A 140 mVAL.A 86 -2.23 59.92 13.85 -2.59 59.02 13.61 -4.05 61.16 12.88 -4.71 60.16 13.13 -2.54 61.15 13.09 -1.84 61.22 11.71 3 0 -5.92-999 ?-999 ?-999 ? OXT ACT A 140s mGLU.A 87 -4.59 62.32 12.47 -3.95 63.08 12.36 -6.26 61.95 10.78 -5.39 62.02 9.95 -6.01 62.42 12.20 -6.51 63.86 12.40 2 0 -4.71-999 ?-999 ?-999 ? OXT ACT A 140s mGLY.A 88 -7.45 61.44 10.50 -8.06 61.32 11.28 -7.34 59.71 8.80 -6.90 58.94 9.66 -7.82 61.10 9.16-999.99-999.99-999.99 1 0 6.36-999 ?-999 ?-999 ? OXT ACT A 140 mPRO.A 89 -7.46 59.34 7.50 -7.88 60.01 6.89 -5.48 57.77 7.30 -4.66 58.72 7.27 -6.98 58.02 7.07 -7.30 58.01 5.55 3 0 8.29-999 ?-999 ?-999 ? OXT ACT A 140 mVAL^A 90 -5.15 56.50 7.59 -5.91 55.86 7.56 -3.27 54.98 7.05 -4.03 54.19 6.47 -3.78 56.12 7.90 -3.56 55.74 9.40 3 0 8.82-999 ?-999 ?-999 ? O ACT A 140 mTYR^A 91 -1.95 54.96 6.97 -1.50 55.78 7.33 -0.21 53.36 7.47 0.60 54.14 8.00 -1.21 53.86 6.43 -0.42 54.33 5.25 3 0 -8.88-999 ?-999 ?-999 ? O ACT A 139s mILE^A 92 -0.23 52.06 7.73 -0.90 51.55 7.19 1.42 50.39 8.00 0.82 49.57 7.30 0.64 51.45 8.70 -0.18 50.78 9.82 3 0 11.90-999 ?-999 ?-999 ? O ACT A 139 mLYS^A 93 2.73 50.37 8.24 3.03 51.13 8.82 4.18 48.56 8.90 4.48 49.12 9.93 3.67 49.37 7.73 4.89 50.02 7.09 2 0 12.98-999 ?-999 ?-999 ? O ACT A 139 mLEU^A 94 4.28 47.25 8.73 3.88 46.93 7.87 5.80 45.44 8.91 5.31 44.58 8.21 4.92 46.38 9.70 3.88 45.59 10.51 3 0 16.41-999 ?-999 ?-999 ? O ACT A 139 mASN^A 95 7.10 45.63 9.00 7.37 46.36 9.63 8.59 43.72 9.14 9.35 43.97 10.06 8.04 44.85 8.26 9.19 45.75 7.76 2 0 17.14-999 ?-999 ?-999 ? CL CL A 141 mGLY.A 96 8.20 42.50 8.82 7.62 42.45 8.00 10.03 40.92 9.43 10.52 40.21 10.28 8.58 41.34 9.59-999.99-999.99-999.99 1 0 18.28-999 ?-999 ?-999 ? CL CL A 141 mLYS.A 97 10.72 41.37 8.38 10.19 41.96 7.76 13.07 41.84 9.07 13.93 41.28 9.77 12.14 41.01 8.19 12.58 41.05 6.70 2 0 19.66-999 ?-999 ?-999 ? CL CL A 141 mASN.A 98 12.86 43.15 9.09 12.07 43.45 8.56 13.08 44.85 10.95 13.71 45.71 11.50 13.74 44.08 9.81 14.36 45.07 8.83 2 0 22.02-999 ?-999 ?-999 ? CL CL A 141 mGLY.A 99 11.82 44.55 11.26 11.41 43.87 10.66 10.59 46.58 12.14 9.99 47.16 13.02 11.11 45.17 12.38-999.99-999.99-999.99 1 0 22.26-999 ?-999 ?-999 ? CL CL A 141 mLEU.A 100 10.82 47.15 10.97 11.35 46.59 10.33 8.79 48.56 10.93 8.08 47.64 10.51 10.31 48.53 10.70 10.64 48.99 9.28 3 0 19.39-999 ?-999 ?-999 ? O ACT A 139 mCYH^A 101 8.32 49.57 11.65 9.03 50.20 11.98 6.63 51.22 12.08 7.30 51.92 12.81 6.93 49.75 11.94 6.58 49.08 13.24 2 0 16.91-999 ?-999 ?-999 ? CH3 ACT A 140 mTYR^A 102 5.63 51.69 11.35 5.14 51.01 10.80 3.85 53.35 11.00 3.23 52.52 10.40 5.30 53.12 11.38 6.30 53.94 10.52 3 0 -14.35-999 ?-999 ?-999 ? CH3 ACT A 140s mLEU^A 103 3.32 54.51 11.38 3.93 55.06 11.96 2.17 56.33 10.35 2.72 57.28 10.90 2.03 54.96 11.02 1.11 55.08 12.26 3 0 11.24-999 ?-999 ?-999 ? CH3 ACT A 140 mASP^A 104 1.60 56.45 9.18 1.18 55.61 8.86 0.21 58.17 8.11 -0.69 57.36 7.98 1.61 57.72 8.45 2.26 57.49 7.12 2 0 11.64-999 ?-999 ?-999 ? OXT ACT A 140 mSER^A 105 0.07 59.46 7.88 0.81 60.04 8.20 -1.15 59.45 5.80 -0.13 59.42 5.11 -1.08 59.98 7.21 -1.02 61.49 7.19 2 0 -10.44-999 ?-999 ?-999 ? OXT ACT A 140s mTYR.A 106 -2.36 59.05 5.37 -3.10 59.26 6.02 -3.60 59.16 3.25 -4.70 59.43 3.69 -2.60 58.38 4.11 -3.11 56.95 4.38 3 0 -7.45-999 ?-999 ?-999 ? O ACT A 139s mALA.A 107 -3.14 59.61 2.07 -2.20 59.35 1.87 -4.49 59.50 0.01 -5.08 60.01 -0.89 -3.93 60.40 1.16 -3.09 61.57 0.55 2 0 6.88-999 ?-999 ?-999 ? O ACT A 139 mGLY.A 108 -4.27 58.19 0.03 -3.77 57.87 0.83 -6.18 56.84 -0.81 -6.86 57.31 0.10 -4.76 57.33 -1.04-999.99-999.99-999.99 1 0 -3.28-999 ?-999 ?-999 ? OXT ACT A 139s mHIS.A 109 -6.63 55.85 -1.60 -5.95 55.43 -2.20 -8.22 53.94 -1.39 -9.30 53.40 -1.61 -8.04 55.43 -1.54 -8.77 55.99 -2.76 3 0 -3.95-999 ?-999 ?-999 ? OXT ACT A 139s mHIS.A 110 -7.16 53.26 -1.03 -6.32 53.80 -0.93 -7.64 51.65 0.65 -7.46 52.58 1.46 -7.24 51.83 -0.79 -5.91 51.17 -0.93 3 0 -4.93-999 ?-999 ?-999 ? OXT ACT A 139s mARG.A 111 -8.18 50.49 0.97 -8.30 49.88 0.18 -8.40 48.64 2.56 -8.84 47.85 1.75 -8.56 50.14 2.34 -10.02 50.47 2.58 2 0 8.54-999 ?-999 ?-999 ? OXT ACT A 139 mGLY^A 112 -7.85 48.24 3.68 -7.65 48.98 4.32 -6.06 46.64 4.06 -5.29 47.59 4.22 -7.56 46.85 3.93-999.99-999.99-999.99 1 0 10.97-999 ?-999 ?-999 ? O ACT A 139 mVAL^A 113 -5.65 45.39 3.96 -6.36 44.77 3.62 -3.70 44.22 3.13 -4.30 43.28 2.52 -4.32 44.96 4.32 -4.36 44.04 5.55 3 0 9.99-999 ?-999 ?-999 ? CL CL A 141 mLEU^A 114 -2.50 44.66 2.76 -2.22 45.53 3.18 -0.64 43.14 2.58 0.05 43.69 3.42 -1.68 43.90 1.82 -0.96 44.81 0.79 3 0 7.14-999 ?-999 ?-999 ? CL CL A 141 mVAL^A 115 -0.57 41.84 2.31 -1.22 41.52 1.62 1.39 40.47 1.91 1.03 39.74 1.03 0.40 40.97 2.98 -0.26 39.76 3.66 3 0 8.52-999 ?-999 ?-999 ? CL CL A 141 mSER^A 116 2.62 40.95 1.99 2.73 41.63 2.72 4.40 39.45 1.85 4.95 39.68 2.93 3.70 40.55 1.12 4.72 41.68 0.90 2 0 8.76-999 ?-999 ?-999 ? CL CL A 141 mCYH^A 117 4.36 38.28 1.24 3.81 38.29 0.41 6.36 36.88 0.94 6.32 36.70 -0.29 5.07 37.09 1.73 4.20 35.87 1.58 2 0 11.16-999 ?-999 ?-999 ? CL CL A 141 mGLN^A 118 7.48 36.87 1.64 7.35 36.92 2.64 9.59 35.62 1.51 9.57 35.29 2.70 8.78 36.80 1.01 9.59 38.08 1.28 2 0 13.70-999 ?-999 ?-999 ? CL CL A 141 mSER.A 119 10.36 35.03 0.61 10.29 35.41 -0.31 12.60 34.09 0.26 12.71 34.58 -0.88 11.23 33.92 0.93 10.57 32.63 0.47 2 0 16.90-999 ?-999 ?-999 ? CL CL A 141 mTYR.A 120 13.64 33.68 0.98 13.40 33.33 1.88 15.32 32.62 -0.50 16.30 32.70 -1.25 15.00 33.75 0.47 15.99 33.75 1.63 3 0 -20.00-999 ?-999 ?-999 ? CL CL A 141s mTYR.A 121 14.49 31.58 -0.48 13.69 31.71 0.10 13.61 30.04 -2.22 12.41 30.06 -1.88 14.73 30.38 -1.23 14.94 29.22 -0.26 3 0 -21.00-999 ?-999 ?-999 ? CL CL A 141s mGLU.A 122 14.05 29.71 -3.43 15.04 29.81 -3.54 12.40 28.05 -3.98 12.94 27.22 -3.25 13.19 29.25 -4.51 14.04 28.87 -5.76 2 0 20.11-999 ?-999 ?-999 ? CL CL A 141 mGLY.A 123 11.12 28.00 -4.33 10.85 28.65 -5.04 9.36 27.77 -2.68 8.19 27.45 -2.50 10.21 27.06 -3.71-999.99-999.99-999.99 1 0 19.54-999 ?-999 ?-999 ? CL CL A 141 mGLY.A 124 9.97 28.74 -1.99 10.94 28.84 -2.18 8.31 30.56 -1.72 8.49 30.91 -2.88 9.25 29.57 -1.03-999.99-999.99-999.99 1 0 17.44-999 ?-999 ?-999 ? CL CL A 141 mILE.A 125 7.30 31.01 -0.99 7.27 30.63 -0.06 7.01 33.33 -1.63 7.72 33.77 -0.73 6.34 31.96 -1.49 5.10 32.06 -0.54 3 0 13.72-999 ?-999 ?-999 ? CL CL A 141 mASN.A 126 6.81 33.94 -2.79 6.39 33.35 -3.47 5.96 35.95 -3.77 5.92 36.02 -5.01 7.16 35.33 -3.05 8.44 35.40 -3.89 2 0 11.79-999 ?-999 ?-999 ? CL CL A 141 mGLU^A 127 4.95 36.34 -2.99 5.13 36.23 -2.01 3.16 37.93 -2.59 3.46 37.92 -1.40 3.71 36.89 -3.53 2.63 35.82 -3.70 2 0 8.06-999 ?-999 ?-999 ? CL CL A 141 mMETA 128 2.32 38.81 -3.12 2.19 38.73 -4.11 0.17 39.53 -2.47 -0.29 39.31 -3.57 1.64 39.79 -2.32 2.00 41.21 -2.78 2 0 -5.31-999 ?-999 ?-999 ? CL CL A 141s mTYR^A 129 -0.57 39.52 -1.35 -0.06 39.67 -0.51 -2.78 40.49 -0.78 -2.35 41.09 0.20 -2.00 39.30 -1.38 -2.35 38.05 -0.62 3 0 4.49-999 ?-999 ?-999 ? CL CL A 141 mGLY^A 130 -3.92 40.78 -1.37 -4.07 40.28 -2.22 -5.29 42.76 -1.86 -4.84 42.72 -2.99 -4.89 41.74 -0.85-999.99-999.99-999.99 1 0 -4.84-999 ?-999 ?-999 ? CL CL A 141s mHIS^A 131 -6.09 43.73 -1.46 -6.48 44.25 -2.22 -7.37 43.13 0.62 -8.44 42.90 0.12 -6.37 44.03 -0.06 -6.86 45.47 0.08 3 0 6.67-999 ?-999 ?-999 ? CL CL A 141 mLEU^A 132 -6.97 42.65 1.79 -6.04 42.93 2.05 -8.43 42.63 3.77 -8.01 43.76 4.09 -7.76 41.78 2.63 -6.85 40.71 3.28 3 0 9.33-999 ?-999 ?-999 ? CL CL A 141 mPRO.A 133 -9.50 42.09 4.35 -9.69 41.13 4.13 -9.54 43.39 6.51 -8.76 42.63 7.08 -10.30 42.93 5.26 -11.48 42.02 5.63 3 0 10.64-999 ?-999 ?-999 ? O2 PG4 A 142 mLEU.A 134 -9.75 44.63 6.91 -10.37 45.17 6.34 -9.50 44.29 9.35 -8.72 44.21 10.34 -9.12 45.14 8.10 -9.54 46.58 8.31 3 0 13.98-999 ?-999 ?-999 ? O ACT A 140 mASP.A 135 -10.73 43.75 9.32 -11.21 43.90 8.46 -11.19 41.49 10.31 -11.86 40.74 11.02 -11.31 43.00 10.47 -12.78 43.39 10.70 2 0 13.68-999 ?-999 ?-999 ? C3 PG4 A 142 mLEU.A 136 -10.33 41.02 9.40 -9.78 41.73 8.95 -9.96 38.76 10.34 -10.46 37.64 10.44 -10.21 39.60 9.09 -9.04 39.38 8.13 3 0 11.06-999 ?-999 ?-999 ? C3 PG4 A 142 mPHE.A 137 -9.19 39.31 11.28 -8.87 40.24 11.07 -9.51 39.19 13.72 -9.00 39.00 14.82 -8.85 38.60 12.50 -7.34 38.53 12.72 3 0 14.08-999 ?-999 ?-999 ? C3 PG4 A 142 mVAL.A 138 -10.63 39.87 13.52 -10.83 40.03 12.55 -12.77 39.51 14.52 -13.25 39.10 13.42 -11.48 40.35 14.60 -11.90 41.83 14.46 3 0 15.81-999 ?-999 ?-999 ? C3 PG4 A 142 mASN.B 8 -20.83 56.92 6.86 -20.67 57.90 6.76 -21.31 55.02 8.45 -20.89 55.67 9.40 -21.06 55.46 7.00 -19.89 54.67 6.40 2 0 14.05-999 ?-999 ?-999 ? C3 PG4 B 142 mLEU.B 9 -21.99 53.88 8.56 -21.99 53.36 7.71 -21.80 52.31 10.43 -21.27 51.44 9.73 -22.65 53.41 9.78 -24.03 52.89 9.35 3 0 11.39-999 ?-999 ?-999 ? C3 PG4 B 142 mTHR~B 10 -21.66 52.38 11.76 -22.11 53.16 12.17 -21.83 50.21 12.87 -23.03 50.37 12.89 -20.91 51.38 12.52 -20.43 52.01 13.80 2 0 12.61-999 ?-999 ?-999 ? C3 PG4 B 142 mTHR~B 11 -21.25 49.05 13.17 -20.25 49.07 13.11 -22.87 48.10 14.78 -24.00 47.63 14.85 -22.01 47.86 13.55 -21.08 46.67 13.77 2 0 12.97-999 ?-999 ?-999 ? C3 PG4 B 142 mALA~B 12 -22.33 48.83 15.76 -21.40 49.12 15.57 -24.28 50.04 16.65 -25.33 49.89 17.26 -23.08 49.17 16.98 -22.17 49.90 17.96 2 0 11.20-999 ?-999 ?-999 ? O3 PG4 B 142 mASP~B 13 -24.12 50.95 15.70 -23.20 50.98 15.30 -26.31 51.05 14.61 -27.50 51.28 14.83 -25.21 51.84 15.30 -24.74 52.92 14.33 2 0 8.22-999 ?-999 ?-999 ? O3 PG4 B 142 mALA~B 14 -25.90 50.13 13.74 -24.90 50.08 13.65 -27.66 48.47 13.97 -28.88 48.40 13.81 -26.82 49.29 13.00 -26.06 48.38 12.05 2 0 8.42-999 ?-999 ?-999 ? C3 PG4 B 142 mLYS~B 15 -27.02 47.88 14.96 -26.03 48.04 14.97 -28.66 47.90 16.78 -29.76 47.46 17.08 -27.71 47.06 15.95 -26.71 46.35 16.87 2 0 9.49-999 ?-999 ?-999 ? C3 PG4 B 142 mLYS~B 16 -28.23 49.11 17.13 -27.31 49.33 16.82 -30.38 50.26 17.13 -31.47 50.11 17.67 -29.09 50.01 17.90 -28.38 51.34 18.21 2 0 6.33-999 ?-999 ?-999 ? O3 PG4 B 142 mILE~B 17 -30.22 50.56 15.84 -29.28 50.57 15.52 -32.33 49.67 14.93 -33.53 49.83 15.12 -31.36 50.85 14.99 -30.93 51.19 13.57 3 0 -4.37-999 ?-999 ?-999 ? C3 PG4 B 142s mLEU~B 18 -31.77 48.47 14.67 -30.78 48.48 14.60 -33.20 46.80 15.82 -34.27 46.21 15.82 -32.58 47.26 14.52 -31.72 46.14 13.93 3 0 7.65-999 ?-999 ?-999 ? C2 PG4 B 142 mASN~B 19 -32.51 47.09 16.93 -31.66 47.58 16.77 -34.17 47.56 18.72 -34.87 47.13 19.64 -32.99 46.72 18.25 -31.83 46.76 19.25 2 0 7.75-999 ?-999 ?-999 ? CL CL B 140 mLYS~B 20 -34.41 48.70 18.07 -33.71 48.98 17.42 -36.91 48.64 18.04 -37.96 48.97 18.60 -35.63 49.45 18.32 -35.66 50.72 17.48 2 0 -6.21-999 ?-999 ?-999 ? O1 PG4 B 142s mPHE.B 21 -36.81 47.61 17.19 -35.88 47.47 16.85 -38.10 45.47 17.61 -39.05 44.71 17.42 -37.96 46.76 16.80 -37.82 46.39 15.35 3 0 6.62-999 ?-999 ?-999 ? CL CL B 140 mASN.B 22 -37.18 45.26 18.52 -36.50 45.98 18.59 -38.56 43.79 19.97 -39.17 44.66 20.57 -37.18 44.07 19.34 -36.08 44.16 20.41 2 0 4.12-999 ?-999 ?-999 ? CL CL B 140 mCYH.B 23 -39.06 42.57 19.77 -38.45 41.97 19.25 -41.61 42.95 19.80 -42.69 42.89 20.43 -40.38 42.16 20.28 -40.35 42.08 21.80 2 0 -4.45-999 ?-999 ?-999 ? CL CL B 140s mLEU.B 24 -41.49 43.67 18.70 -40.56 43.70 18.32 -43.37 43.29 17.27 -42.80 42.71 16.33 -42.63 44.33 18.11 -42.20 45.52 17.23 3 0 6.77-999 ?-999 ?-999 ? CL CL B 140 mASP.B 25 -44.63 43.07 17.62 -44.93 43.60 18.42 -45.97 42.71 15.59 -46.17 41.96 14.62 -45.52 42.16 16.92 -46.76 41.93 17.76 2 0 7.56-999 ?-999 ?-999 ? O ACT B 139 mILE.B 26 -46.18 44.01 15.55 -45.97 44.47 16.41 -45.71 45.77 13.98 -45.43 46.65 14.79 -46.68 44.67 14.35 -48.07 45.31 14.55 3 0 9.46-999 ?-999 ?-999 ? O ACT B 139 mALA.B 27 -45.16 45.72 12.77 -45.49 44.97 12.19 -44.80 48.08 12.20 -45.93 48.19 11.72 -44.16 46.71 12.37 -43.44 46.31 11.09 2 0 10.32-999 ?-999 ?-999 ? O1 PG4 B 142 mPRO.B 28 -44.08 49.12 12.60 -43.19 48.89 13.01 -44.55 50.98 11.00 -43.90 50.39 10.13 -44.58 50.48 12.44 -43.67 51.30 13.33 3 0 8.54-999 ?-999 ?-999 ? O1 PG4 B 142 mILE.B 29 -45.34 52.01 10.74 -45.99 52.23 11.47 -44.12 53.77 9.69 -44.15 54.54 10.63 -45.26 52.76 9.48 -46.59 53.49 9.18 3 0 9.61-999 ?-999 ?-999 ? O1 PG4 B 142 mLEU.B 30 -43.07 53.72 8.88 -43.16 53.04 8.14 -41.90 55.68 8.04 -42.31 55.50 6.90 -41.91 54.57 9.07 -40.62 53.76 8.90 3 0 7.15-999 ?-999 ?-999 ? O1 PG4 B 142 mLYS~B 31 -41.37 56.83 8.43 -41.13 56.88 9.40 -40.09 57.49 6.46 -39.33 56.56 6.72 -41.17 57.91 7.48 -40.79 59.17 8.20 2 0 8.39-999 ?-999 ?-999 ? C1 PG4 B 142 mPRO~B 32 -40.07 58.13 5.27 -40.78 58.82 5.15 -37.57 57.81 4.77 -36.81 56.90 4.46 -39.04 57.81 4.27 -39.24 58.91 3.20 3 0 10.10-999 ?-999 ?-999 ? C1 PG4 B 142 mSER~B 33 -37.16 58.80 5.54 -37.86 59.48 5.76 -35.51 57.77 7.08 -34.38 57.26 7.21 -35.78 58.83 6.00 -35.39 60.23 6.51 2 0 8.47-999 ?-999 ?-999 ? C1 PG4 B 142 mGLU~B 34 -36.54 57.44 7.86 -37.37 57.97 7.70 -36.26 55.04 8.18 -35.53 54.18 8.66 -36.44 56.37 8.85 -37.70 56.29 9.69 2 0 -4.89-999 ?-999 ?-999 ? C1 PG4 B 142s mLYS~B 35 -36.94 54.84 7.05 -37.55 55.60 6.80 -35.38 53.51 5.76 -34.81 52.43 5.81 -36.80 53.61 6.27 -37.72 53.59 5.07 2 0 7.37-999 ?-999 ?-999 ? C2 PG4 B 142 mGLU~B 36 -34.79 54.61 5.30 -35.33 55.45 5.37 -32.48 54.11 5.82 -31.65 53.26 5.53 -33.45 54.56 4.75 -33.03 55.90 4.14 2 0 8.63-999 ?-999 ?-999 ? C2 PG4 B 142 mSER~B 37 -32.60 54.65 7.05 -33.32 55.34 7.11 -31.85 52.76 8.48 -30.85 52.09 8.69 -31.75 54.24 8.19 -32.20 54.94 9.48 2 0 5.91-999 ?-999 ?-999 ? C2 PG4 B 142 mVAL~B 38 -33.08 52.26 8.52 -33.81 52.90 8.31 -32.80 49.98 7.74 -32.26 48.90 8.00 -33.32 50.87 8.85 -34.82 50.63 9.15 3 0 5.90-999 ?-999 ?-999 ? C2 PG4 B 142 mARG~B 39 -32.94 50.41 6.50 -33.44 51.27 6.41 -30.89 49.48 5.55 -30.38 48.38 5.53 -32.39 49.64 5.39 -32.68 50.32 4.06 2 0 9.56-999 ?-999 ?-999 ? C2 PG4 B 142 mARG~B 40 -30.20 50.58 5.72 -30.76 51.41 5.78 -28.29 49.69 6.95 -27.34 48.94 6.83 -28.75 50.58 5.81 -28.24 52.02 6.05 2 0 10.34-999 ?-999 ?-999 ? C2 PG4 B 142 mALA~B 41 -28.95 49.83 8.08 -29.67 50.53 8.04 -28.83 47.53 8.95 -28.01 46.70 9.32 -28.62 49.01 9.26 -29.46 49.43 10.44 2 0 9.08-999 ?-999 ?-999 ? C3 PG4 B 142 mLEU~B 42 -29.91 47.20 8.26 -30.47 47.99 7.99 -29.20 45.22 6.95 -28.80 44.07 7.07 -30.21 45.79 7.94 -31.63 45.63 7.40 3 0 11.17-999 ?-999 ?-999 ? C2 PG4 B 142 mILE~B 43 -28.84 46.00 5.95 -29.25 46.92 5.95 -26.53 45.30 5.58 -25.88 44.30 5.29 -27.91 45.53 4.95 -27.82 46.50 3.77 3 0 14.02-999 ?-999 ?-999 ? C2 PG4 B 142 mLEU~B 44 -26.11 46.19 6.47 -26.75 46.94 6.62 -24.82 44.81 8.03 -23.97 43.97 7.88 -24.83 46.05 7.16 -24.53 47.30 8.00 3 0 14.14-999 ?-999 ?-999 ? C3 PG4 B 142 mILE~B 45 -25.81 44.68 8.91 -26.48 45.41 8.87 -25.94 42.22 9.15 -25.35 41.24 9.62 -25.87 43.55 9.85 -27.07 43.67 10.83 3 0 14.21-999 ?-999 ?-999 ? C3 PG4 B 142 mTHR~B 46 -26.66 42.15 8.04 -27.12 42.99 7.76 -25.37 40.46 6.69 -25.12 39.27 6.54 -26.72 40.90 7.30 -27.79 40.96 6.23 2 0 14.29-999 ?-999 ?-999 ? CL CL B 141 mLYS~B 47 -24.50 41.42 6.37 -24.85 42.34 6.54 -22.24 40.51 6.88 -21.22 39.89 6.55 -23.16 41.10 5.81 -22.53 42.35 5.18 2 0 11.66-999 ?-999 ?-999 ? C2 PG4 A 142 mLEU~B 48 -22.60 40.73 8.15 -23.40 41.32 8.25 -22.45 38.77 9.73 -22.15 38.26 10.84 -21.89 40.15 9.29 -21.98 41.13 10.48 3 0 13.08-999 ?-999 ?-999 ? C2 PG4 A 142 mSER.B 49 -23.31 38.18 8.89 -23.55 38.73 8.09 -23.74 36.00 7.88 -23.66 36.51 6.75 -23.84 36.86 9.13 -25.31 36.94 9.61 2 0 13.24-999 ?-999 ?-999 ? C3 PG4 A 142 mASP.B 50 -23.73 34.68 8.07 -23.86 34.39 9.02 -24.80 33.68 6.10 -24.73 33.58 4.88 -23.53 33.76 6.95 -23.12 32.36 7.43 2 0 11.41-999 ?-999 ?-999 ? C3 PG4 A 142 mTYR^B 51 -25.94 33.70 6.75 -25.85 33.76 7.75 -28.37 34.13 6.86 -28.23 34.34 8.07 -27.21 33.64 6.01 -27.48 32.23 5.53 3 0 12.21-999 ?-999 ?-999 ? CL CL B 141 mGLN^B 52 -29.50 34.32 6.21 -29.45 34.08 5.24 -31.91 33.92 6.59 -31.99 33.31 5.54 -30.70 34.81 6.86 -31.01 36.21 6.37 2 0 8.83-999 ?-999 ?-999 ? CL CL B 141 mILE^B 53 -32.83 33.86 7.54 -32.53 34.29 8.40 -35.18 34.33 7.64 -35.08 35.06 8.62 -34.14 33.23 7.37 -34.36 32.07 8.35 3 0 5.65-999 ?-999 ?-999 ? CL CL B 141 mLEU^B 54 -36.13 34.49 6.72 -36.09 33.84 5.96 -38.47 34.84 7.18 -38.79 33.77 6.66 -37.13 35.51 6.83 -37.29 36.28 5.54 3 0 5.02-999 ?-999 ?-999 ? CL CL B 141 mGLY^B 55 -39.21 35.53 8.03 -38.73 36.31 8.43 -41.44 36.40 8.12 -41.20 37.45 8.70 -40.59 35.18 8.37-999.99-999.99-999.99 1 0 4.13-999 ?-999 ?-999 ? CL CL B 141 mILE^B 56 -42.43 36.27 7.25 -42.58 35.32 6.95 -44.67 37.21 7.06 -45.26 36.19 6.62 -43.20 37.40 6.78 -43.03 37.62 5.28 3 0 7.79-999 ?-999 ?-999 ? CL CL B 141 mCYH^B 57 -45.24 38.13 7.84 -44.61 38.82 8.18 -47.37 39.28 7.48 -46.97 40.42 7.70 -46.68 38.10 8.15 -46.89 38.19 9.69 2 0 7.99-999 ?-999 ?-999 ? OXT ACT B 139 mALA^B 58 -48.41 39.01 6.70 -48.68 38.05 6.72 -50.57 39.79 5.77 -51.06 38.67 5.92 -49.08 40.03 5.89 -48.46 40.08 4.54 2 0 10.70-999 ?-999 ?-999 ? OXT ACT B 139 mASP.B 59 -51.31 40.87 5.56 -50.79 41.72 5.49 -53.24 40.07 4.20 -54.33 39.54 4.18 -52.76 40.79 5.43 -53.34 42.20 5.44 2 0 12.25-999 ?-999 ?-999 ? OXT ACT B 139 mTHR~B 60 -52.43 40.06 3.14 -51.56 40.53 3.26 -51.58 38.77 1.33 -50.46 39.22 1.57 -52.83 39.39 1.93 -53.40 40.38 0.87 2 0 14.69-999 ?-999 ?-999 ? OXT ACT B 139 mALA~B 61 -51.78 37.77 0.49 -52.75 37.53 0.40 -49.88 38.09 -1.04 -48.67 38.02 -1.09 -50.66 37.12 -0.21 -51.15 35.97 -1.06 2 0 15.70-999 ?-999 ?-999 ? OXT ACT B 139 mASP~B 62 -50.57 39.02 -1.69 -51.56 39.01 -1.55 -48.88 40.91 -1.80 -47.75 41.13 -2.24 -49.85 39.98 -2.56 -50.88 40.70 -3.44 2 0 18.53-999 ?-999 ?-999 ? OXT ACT B 139 mGLU~B 63 -49.30 41.40 -0.64 -50.24 41.16 -0.40 -47.26 41.41 0.74 -46.10 41.88 0.82 -48.44 42.22 0.20 -49.22 42.74 1.39 2 0 16.74-999 ?-999 ?-999 ? OXT ACT B 139 mGLY~B 64 -47.56 40.20 1.15 -48.52 39.94 1.11 -45.51 38.98 0.55 -44.32 38.96 0.81 -46.53 39.33 1.61-999.99-999.99-999.99 1 0 14.04-999 ?-999 ?-999 ? CL CL B 141 mLEU~B 65 -45.97 38.68 -0.65 -46.97 38.71 -0.73 -44.23 39.52 -2.19 -43.05 39.35 -2.56 -45.08 38.33 -1.74 -45.85 37.74 -2.94 3 0 15.49-999 ?-999 ?-999 ? CL CL B 141 mLEU~B 66 -44.81 40.71 -2.15 -45.78 40.69 -1.89 -42.94 42.19 -1.43 -41.81 42.55 -1.77 -44.06 41.94 -2.47 -45.01 43.12 -2.62 3 0 17.18-999 ?-999 ?-999 ? CL CL B 141 mALA~B 67 -43.24 41.96 -0.16 -44.20 41.74 0.01 -41.11 41.02 0.58 -39.90 41.35 0.62 -42.21 42.04 0.87 -42.80 41.77 2.27 2 0 14.08-999 ?-999 ?-999 ? CL CL B 141 mMETB 68 -41.51 39.78 0.29 -42.50 39.66 0.25 -39.64 39.09 -1.12 -38.43 38.97 -1.03 -40.54 38.70 0.05 -41.26 37.35 -0.25 2 0 12.61-999 ?-999 ?-999 ? CL CL B 141 mLYS~B 69 -40.24 39.55 -2.21 -41.23 39.69 -2.14 -38.48 40.99 -3.18 -37.31 40.91 -3.55 -39.45 39.81 -3.41 -40.36 39.98 -4.64 2 0 16.06-999 ?-999 ?-999 ? CL CL B 141 mTHR~B 70 -38.95 42.04 -2.52 -39.89 41.94 -2.19 -37.05 43.04 -1.22 -35.89 43.46 -1.43 -38.15 43.23 -2.29 -39.06 44.45 -1.98 2 0 16.73-999 ?-999 ?-999 ? CL CL B 141 mTYR~B 71 -37.37 42.42 -0.08 -38.34 42.24 0.05 -35.30 41.10 0.25 -34.10 41.32 0.35 -36.33 42.06 0.88 -36.88 41.35 2.11 3 0 13.65-999 ?-999 ?-999 ? CL CL B 141 mSER~B 72 -35.76 40.03 -0.36 -36.76 39.98 -0.45 -33.83 39.61 -1.86 -32.66 39.29 -1.82 -34.82 39.01 -0.84 -35.56 37.79 -1.40 2 0 13.76-999 ?-999 ?-999 ? CL CL B 141 mHIS~B 73 -34.30 40.49 -2.73 -35.29 40.62 -2.69 -32.42 42.14 -2.96 -31.24 42.09 -3.28 -33.44 41.22 -3.67 -34.28 42.06 -4.63 3 0 17.52-999 ?-999 ?-999 ? CL CL B 141 mALA~B 74 -32.86 42.97 -2.00 -33.84 42.92 -1.84 -30.90 43.03 -0.55 -29.77 43.46 -0.39 -31.93 43.86 -1.27 -32.64 44.73 -0.27 2 0 17.50-999 ?-999 ?-999 ? CL CL B 141 mLEU~B 75 -31.27 41.84 -0.11 -32.22 41.60 -0.31 -29.46 40.13 -0.29 -28.60 39.37 0.19 -30.34 40.99 0.61 -31.09 40.10 1.60 3 0 15.27-999 ?-999 ?-999 ? CL CL B 141 mGLY.B 76 -29.67 40.21 -1.60 -30.38 40.87 -1.86 -29.37 37.94 -2.69 -28.59 37.07 -3.14 -28.90 39.38 -2.53-999.99-999.99-999.99 1 0 12.99-999 ?-999 ?-999 ? O1 PG4 A 142 mTYR.B 77 -30.64 37.67 -2.39 -31.14 38.46 -2.05 -32.13 36.17 -3.76 -33.04 36.96 -3.94 -31.20 36.32 -2.55 -32.01 35.94 -1.29 3 0 14.69-999 ?-999 ?-999 ? O1 PG4 A 142 mGLU.B 78 -31.92 35.12 -4.55 -31.08 34.61 -4.36 -34.12 34.24 -4.96 -34.06 33.67 -3.87 -32.86 34.78 -5.61 -32.29 33.72 -6.54 2 0 16.42-999 ?-999 ?-999 ? O1 PG4 A 142 mVAL.B 79 -35.25 34.42 -5.62 -35.15 34.95 -6.47 -37.29 33.19 -6.27 -36.94 33.35 -7.44 -36.53 33.87 -5.14 -37.42 34.96 -4.51 3 0 16.50-999 ?-999 ?-999 ? CL CL B 141 mPRO.B 80 -38.33 32.40 -5.91 -38.40 32.20 -4.93 -40.38 32.88 -7.14 -40.51 33.83 -6.37 -39.27 31.87 -6.89 -39.81 30.63 -6.20 3 0 18.25-999 ?-999 ?-999 ? CL CL B 141 mASP.B 82 -42.46 31.56 -8.18 -42.77 30.82 -8.78 -44.46 30.90 -6.87 -44.56 29.68 -7.11 -43.85 31.88 -7.91 -44.64 31.85 -9.24 2 0 20.04-999 ?-999 ?-999 ? CL CL B 141 mLEU.B 83 -44.85 31.41 -5.71 -44.68 32.40 -5.63 -46.97 30.57 -4.87 -47.55 31.60 -5.24 -45.46 30.58 -4.65 -45.15 31.13 -3.27 3 0 17.71-999 ?-999 ?-999 ? CL CL B 141 mPRO.B 84 -47.64 29.43 -4.64 -47.07 28.64 -4.43 -49.69 30.32 -3.60 -49.08 30.45 -2.54 -49.10 29.43 -4.70 -49.48 28.00 -4.37 3 0 19.71-999 ?-999 ?-999 ? CL CL B 141 mVAL.B 85 -50.86 30.91 -3.82 -51.29 30.69 -4.70 -52.54 31.10 -1.98 -52.93 29.96 -2.30 -51.42 31.80 -2.77 -51.84 33.13 -3.38 3 0 18.39-999 ?-999 ?-999 ? OXT ACT B 139 mVAL.B 86 -52.98 31.77 -0.92 -52.40 32.54 -0.66 -54.93 32.73 0.06 -54.36 33.85 -0.16 -54.17 31.44 -0.18 -53.85 30.77 1.19 3 0 -16.68-999 ?-999 ?-999 ? OXT ACT B 139s mGLU.B 87 -56.19 32.64 0.48 -56.51 31.70 0.60 -56.75 34.28 2.17 -56.38 33.45 3.00 -56.99 33.85 0.74 -58.47 33.61 0.48 2 0 -16.76-999 ?-999 ?-999 ? OXT ACT B 139s mGLY.B 88 -56.86 35.56 2.45 -57.09 36.13 1.66 -55.20 36.26 4.17 -54.31 36.25 3.30 -56.66 36.05 3.82-999.99-999.99-999.99 1 0 14.05-999 ?-999 ?-999 ? OXT ACT B 139 mPRO.B 89 -54.93 36.50 5.45 -55.72 36.48 6.06 -52.62 35.58 5.65 -53.07 34.40 5.68 -53.56 36.76 5.88 -53.73 37.08 7.38 3 0 10.78-999 ?-999 ?-999 ? OXT ACT B 139 mVAL^B 90 -51.35 35.91 5.34 -51.15 36.89 5.37 -49.12 35.00 5.89 -48.84 36.06 6.44 -50.35 34.89 5.01 -49.90 34.88 3.52 3 0 10.31-999 ?-999 ?-999 ? OXT ACT B 139 mTYR^B 91 -48.42 33.88 5.98 -48.90 33.08 5.62 -46.19 33.15 5.45 -46.51 32.08 4.94 -47.09 33.79 6.52 -47.08 32.94 7.80 3 0 8.78-999 ?-999 ?-999 ? OXT ACT B 139 mILE^B 92 -45.10 33.82 5.13 -45.01 34.69 5.61 -42.80 33.16 4.88 -42.38 34.01 5.65 -44.12 33.36 4.17 -43.94 34.38 3.02 3 0 9.22-999 ?-999 ?-999 ? CL CL B 141 mLYS^B 93 -42.16 32.03 4.62 -42.69 31.41 4.04 -39.89 31.65 3.91 -40.27 31.08 2.89 -40.82 31.70 5.12 -40.81 30.30 5.75 2 0 6.88-999 ?-999 ?-999 ? CL CL B 141 mLEU^B 94 -38.69 32.21 4.05 -38.57 32.68 4.93 -36.38 31.82 3.81 -35.87 32.66 4.58 -37.64 32.15 3.04 -37.49 33.51 2.32 3 0 8.33-999 ?-999 ?-999 ? CL CL B 141 mASN^B 95 -35.87 30.60 3.62 -36.36 30.07 2.93 -33.47 30.23 3.47 -33.31 29.50 2.51 -34.71 30.10 4.34 -34.95 28.63 4.74 2 0 8.45-999 ?-999 ?-999 ? CL CL B 141 mGLY.B 96 -32.60 31.16 3.82 -32.84 31.66 4.65 -30.31 30.34 3.15 -29.40 30.28 2.31 -31.38 31.41 3.04-999.99-999.99-999.99 1 0 10.89-999 ?-999 ?-999 ? CL CL B 141 mLYS.B 97 -30.40 29.50 4.18 -31.17 29.66 4.79 -29.67 27.27 3.42 -28.77 26.87 2.69 -29.41 28.43 4.38 -29.43 27.92 5.83 2 0 12.25-999 ?-999 ?-999 ? CL CL B 141 mASN.B 98 -30.91 26.77 3.42 -31.54 27.30 3.99 -32.32 25.81 1.54 -32.84 24.85 0.98 -31.31 25.57 2.67 -31.91 24.54 3.64 2 0 13.53-999 ?-999 ?-999 ? CL CL B 141 mGLY.B 99 -32.63 27.07 1.24 -32.16 27.74 1.82 -35.04 27.14 0.38 -35.87 27.35 -0.52 -33.56 27.44 0.16-999.99-999.99-999.99 1 0 13.44-999 ?-999 ?-999 ? CL CL B 141 mLEU.B 100 -35.41 26.64 1.56 -34.66 26.45 2.19 -37.60 27.73 1.67 -37.16 28.80 2.06 -36.82 26.41 1.86 -36.98 25.85 3.29 3 0 11.81-999 ?-999 ?-999 ? CL CL B 141 mCYH^B 101 -38.76 27.62 1.02 -38.98 26.68 0.74 -41.03 28.22 0.72 -41.29 27.21 0.05 -39.61 28.75 0.75 -39.23 29.32 -0.61 2 0 11.58-999 ?-999 ?-999 ? CL CL B 141 mTYR^B 102 -41.94 28.88 1.44 -41.60 29.65 1.98 -44.27 29.57 1.85 -43.88 30.49 2.51 -43.31 28.47 1.40 -43.49 27.13 2.19 3 0 12.14-999 ?-999 ?-999 ? CL CL B 141 mLEU^B 103 -45.53 29.47 1.46 -45.73 28.67 0.89 -47.70 29.63 2.51 -48.30 28.69 1.95 -46.53 30.42 1.83 -46.97 31.25 0.59 3 0 12.91-999 ?-999 ?-999 ? CL CL B 141 mASP^B 104 -48.03 30.04 3.73 -47.48 30.80 4.08 -50.19 30.40 4.78 -49.95 31.60 4.79 -49.10 29.39 4.48 -48.63 28.94 5.87 2 0 11.93-999 ?-999 ?-999 ? OXT ACT B 139 mSER^B 105 -51.40 29.89 4.99 -51.53 28.96 4.64 -52.02 30.93 7.10 -51.53 30.08 7.81 -52.43 30.61 5.66 -53.72 29.81 5.66 2 0 -11.06-999 ?-999 ?-999 ? OXT ACT B 139s mTYR.B 106 -52.26 32.17 7.53 -52.83 32.70 6.90 -52.89 33.15 9.69 -53.66 34.02 9.31 -51.75 32.70 8.80 -50.71 33.83 8.57 3 0 -7.42-999 ?-999 ?-999 ? OXT ACT B 139s mALA.B 107 -53.03 32.49 10.86 -52.35 31.77 11.01 -53.58 33.73 12.98 -54.32 34.00 13.92 -54.08 32.80 11.83 -54.64 31.53 12.37 2 0 6.79-999 ?-999 ?-999 ? OXT ACT B 139 mGLY.B 108 -52.34 34.19 12.93 -51.81 33.91 12.13 -52.12 36.51 13.75 -52.97 36.87 12.92 -51.79 35.03 13.96-999.99-999.99-999.99 1 0 -3.23-999 ?-999 ?-999 ? O ACT B 139s mHIS.B 109 -51.48 37.36 14.55 -50.78 36.95 15.13 -50.56 39.68 14.40 -50.62 40.87 14.58 -51.80 38.79 14.52 -52.67 39.17 15.74 3 0 -3.90-999 ?-999 ?-999 ? O ACT B 139s mHIS.B 110 -49.44 39.09 14.03 -49.49 38.09 13.95 -48.31 40.33 12.36 -49.04 39.81 11.55 -48.25 39.84 13.78 -47.02 38.92 13.88 3 0 -4.89-999 ?-999 ?-999 ? O ACT B 139s mARG.B 111 -47.56 41.37 12.07 -47.09 41.74 12.88 -46.01 42.48 10.56 -45.50 43.21 11.41 -47.41 41.92 10.73 -48.40 43.08 10.45 2 0 8.51-999 ?-999 ?-999 ? O ACT B 139 mGLY^B 112 -45.41 42.21 9.41 -45.96 41.67 8.77 -43.16 41.47 9.00 -43.62 40.31 8.84 -44.06 42.66 9.14-999.99-999.99-999.99 1 0 10.91-999 ?-999 ?-999 ? OXT ACT B 139 mVAL^B 113 -41.86 41.75 9.03 -41.65 42.67 9.35 -39.88 40.57 9.82 -39.40 41.52 10.41 -40.84 40.81 8.64 -40.04 41.32 7.40 3 0 8.27-999 ?-999 ?-999 ? CL CL B 141 mLEU^B 114 -39.67 39.29 10.18 -40.33 38.64 9.79 -37.42 38.39 10.24 -37.58 37.53 9.35 -38.58 38.90 11.07 -38.98 37.78 11.99 3 0 5.51-999 ?-999 ?-999 ? CL CL B 141 mVAL^B 115 -36.24 38.92 10.56 -36.28 39.60 11.29 -34.11 37.85 10.92 -33.62 38.47 11.87 -35.01 38.55 9.91 -34.32 39.75 9.34 3 0 6.22-999 ?-999 ?-999 ? CL CL B 141 mSER^B 116 -33.95 36.54 10.75 -34.47 36.16 9.98 -31.74 35.66 10.96 -31.61 35.15 9.87 -33.11 35.74 11.62 -33.72 34.36 11.82 2 0 5.65-999 ?-999 ?-999 ? CL CL B 141 mCYH^B 117 -30.75 36.28 11.59 -31.03 36.70 12.45 -28.54 35.29 11.76 -28.40 35.33 12.99 -29.38 36.33 11.07 -28.76 37.67 11.40 2 0 9.33-999 ?-999 ?-999 ? CL CL B 141 mGLN^B 118 -27.96 34.38 11.00 -28.03 34.54 10.01 -25.85 33.15 11.06 -25.61 33.37 9.89 -27.28 33.25 11.58 -27.99 31.94 11.22 2 0 10.96-999 ?-999 ?-999 ? CL CL B 141 mSER.B 119 -24.94 32.76 11.95 -25.31 32.62 12.87 -23.01 31.25 12.23 -23.39 30.88 13.35 -23.53 32.55 11.61 -22.67 33.72 12.08 2 0 14.74-999 ?-999 ?-999 ? CL CL B 141 mTYR.B 120 -22.16 30.55 11.48 -21.98 30.96 10.59 -20.40 29.57 12.91 -20.00 28.66 13.65 -21.55 29.30 11.94 -21.02 28.46 10.77 3 0 14.59-999 ?-999 ?-999 ? O3 PG4 A 142 mTYR.B 121 -19.87 30.80 12.92 -20.34 31.45 12.33 -18.92 32.25 14.73 -19.53 33.29 14.41 -18.68 31.13 13.72 -17.48 31.46 12.83 3 0 14.58-999 ?-999 ?-999 ? C3 PG4 A 142 mGLU.B 122 -18.42 32.01 15.94 -18.02 31.10 16.03 -17.82 34.26 16.53 -16.83 34.22 15.79 -18.46 32.97 17.03 -17.71 32.41 18.26 2 0 17.38-999 ?-999 ?-999 ? C3 PG4 A 142 mGLY.B 123 -18.40 35.39 16.91 -19.09 35.28 17.62 -19.08 37.07 15.31 -19.39 38.24 15.18 -18.03 36.67 16.32-999.99-999.99-999.99 1 0 16.67-999 ?-999 ?-999 ? C3 PG4 A 142 mGLY.B 124 -19.63 36.08 14.59 -19.24 35.18 14.76 -22.03 36.65 14.36 -22.21 36.26 15.52 -20.73 36.34 13.64-999.99-999.99-999.99 1 0 14.98-999 ?-999 ?-999 ? C3 PG4 A 142 mILE.B 125 -22.93 37.35 13.67 -22.63 37.61 12.75 -25.09 36.42 14.31 -25.14 35.61 13.37 -24.25 37.69 14.22 -25.02 38.74 13.36 3 0 13.71-999 ?-999 ?-999 ? CL CL B 140 mASN.B 126 -25.71 36.23 15.47 -25.41 36.86 16.19 -27.91 35.85 16.43 -28.02 35.73 17.65 -26.73 35.20 15.68 -26.16 33.99 16.45 2 0 11.85-999 ?-999 ?-999 ? CL CL B 140 mGLU^B 127 -28.75 36.59 15.70 -28.61 36.50 14.71 -30.96 37.46 15.36 -30.82 37.16 14.19 -29.77 37.44 16.28 -29.25 38.87 16.40 2 0 8.12-999 ?-999 ?-999 ? CL CL B 140 mMETB 128 -32.12 37.80 15.90 -32.10 37.95 16.89 -33.83 39.35 15.31 -33.78 39.86 16.42 -33.32 37.95 15.09 -34.38 36.90 15.45 2 0 5.28-999 ?-999 ?-999 ? CL CL B 140 mTYR^B 129 -34.24 40.00 14.23 -34.21 39.47 13.38 -36.11 41.45 13.75 -36.49 40.69 12.87 -34.70 41.36 14.29 -33.75 42.25 13.49 3 0 4.45-999 ?-999 ?-999 ? CL CL B 140 mGLY^B 130 -36.90 42.33 14.33 -36.52 42.72 15.16 -39.34 42.51 14.81 -39.10 42.09 15.93 -38.21 42.69 13.79-999.99-999.99-999.99 1 0 -4.77-999 ?-999 ?-999 ? CL CL B 140s mHIS^B 131 -40.60 42.76 14.41 -41.24 42.86 15.17 -40.70 44.22 12.37 -41.03 45.28 12.89 -41.01 42.87 13.03 -42.51 42.64 12.89 3 0 6.60-999 ?-999 ?-999 ? CL CL B 140 mLEU^B 132 -40.08 44.14 11.20 -39.87 43.20 10.93 -40.85 45.49 9.32 -41.61 44.54 9.00 -39.75 45.30 10.39 -38.39 45.08 9.70 3 0 9.29-999 ?-999 ?-999 ? CL CL B 140 mPRO.B 133 -40.94 46.70 8.75 -40.21 47.35 8.98 -42.11 46.14 6.59 -41.08 45.80 6.02 -42.07 46.99 7.86 -41.83 48.46 7.51 3 0 10.63-999 ?-999 ?-999 ? O1 PG4 B 142 mLEU.B 134 -43.31 45.75 6.18 -44.05 46.05 6.77 -42.97 45.74 3.75 -42.57 45.15 2.76 -43.49 44.96 4.97 -44.97 44.65 4.78 3 0 14.17-999 ?-999 ?-999 ? CL CL B 141 mASP.B 135 -43.01 47.07 3.84 -43.31 47.39 4.74 -41.31 48.65 2.91 -41.04 49.66 2.24 -42.67 47.97 2.73 -43.74 49.08 2.60 2 0 14.06-999 ?-999 ?-999 ? O1 PG4 B 142 mLEU.B 136 -40.45 48.10 3.75 -40.79 47.26 4.18 -38.33 48.87 2.76 -37.65 49.89 2.62 -39.15 48.67 4.03 -38.40 47.75 5.00 3 0 11.57-999 ?-999 ?-999 ? O1 PG4 B 142 mPHE.B 137 -38.42 47.93 1.82 -39.02 47.16 2.05 -38.56 48.33 -0.63 -38.22 47.97 -1.75 -37.67 48.03 0.57 -36.85 46.77 0.29 3 0 14.57-999 ?-999 ?-999 ? C2 PG4 B 142 mVAL.B 138 -39.69 48.99 -0.39 -39.90 49.07 0.59 -40.41 51.06 -1.35 -40.32 51.71 -0.27 -40.54 49.53 -1.44 -42.04 49.12 -1.29 3 0 16.48-999 ?-999 ?-999 ? C1 PG4 B 142 mLEU.C 9 29.42 24.88 8.38 29.96 25.30 7.65 29.44 23.19 10.19 30.00 22.29 9.55 28.60 24.26 9.47 27.34 23.62 8.90 3 0 27.87-999 ?-999 ?-999 ? O1 EDO C 140 mTHR~C 10 29.55 23.30 11.52 29.09 24.09 11.91 29.37 21.14 12.64 28.16 21.26 12.54 30.29 22.29 12.30 30.84 22.83 13.61 2 0 27.13-999 ?-999 ?-999 ? O1 EDO C 140 mTHR~C 11 29.96 20.02 13.05 30.96 20.07 13.06 28.32 19.12 14.67 27.19 18.63 14.76 29.19 18.84 13.45 30.08 17.61 13.76 2 0 24.01-999 ?-999 ?-999 ? O1 EDO C 140 mALA~C 12 28.83 19.90 15.62 29.77 20.21 15.43 26.87 21.12 16.45 25.80 20.99 17.06 28.08 20.26 16.81 28.97 20.98 17.81 2 0 23.67-999 ?-999 ?-999 ? O1 EDO C 140 mASP~C 13 27.04 21.99 15.47 27.96 22.01 15.08 24.87 21.99 14.38 23.72 22.11 14.72 25.95 22.84 15.01 26.45 23.84 13.97 2 0 23.99-999 ?-999 ?-999 ? O1 EDO C 140 mALA~C 14 25.28 21.10 13.48 26.27 21.11 13.33 23.54 19.39 13.77 22.32 19.27 13.60 24.38 20.21 12.78 25.17 19.28 11.83 2 0 21.38-999 ?-999 ?-999 ? O1 EDO C 140 mLYS~C 15 24.19 18.85 14.80 25.17 19.04 14.82 22.51 18.92 16.58 21.40 18.48 16.88 23.48 18.06 15.81 24.46 17.41 16.78 2 0 18.81-999 ?-999 ?-999 ? O1 EDO C 140 mLYS~C 16 22.92 20.13 16.92 23.85 20.37 16.61 20.78 21.34 16.87 19.68 21.39 17.42 22.06 21.02 17.68 22.79 22.30 18.07 2 0 19.97-999 ?-999 ?-999 ? O1 EDO C 140 mILE~C 17 20.94 21.53 15.57 21.89 21.48 15.26 18.86 20.58 14.63 17.64 20.73 14.78 19.80 21.78 14.68 20.27 22.18 13.25 3 0 19.48-999 ?-999 ?-999 ? O1 EDO C 140 mLEU~C 18 19.41 19.39 14.42 20.41 19.41 14.33 17.97 17.78 15.66 16.88 17.24 15.70 18.61 18.17 14.31 19.47 17.03 13.73 3 0 15.91-999 ?-999 ?-999 ? O1 EDO C 140 mASN~C 19 18.65 18.11 16.75 19.52 18.58 16.59 16.95 18.63 18.48 16.24 18.27 19.39 18.15 17.80 18.08 19.24 17.98 19.14 2 0 15.08-999 ?-999 ?-999 ? O1 EDO C 140 mLYS~C 20 16.72 19.73 17.79 17.43 20.00 17.15 14.24 19.58 17.77 13.19 19.87 18.34 15.48 20.46 18.00 15.38 21.68 17.08 2 0 16.00-999 ?-999 ?-999 ? C1 EDO C 140 mPHE.C 21 14.36 18.51 16.95 15.30 18.34 16.65 13.02 16.43 17.44 12.05 15.68 17.31 13.21 17.67 16.55 13.36 17.27 15.09 3 0 12.60-999 ?-999 ?-999 ? C1 EDO C 140 mASN.C 22 13.96 16.24 18.36 14.64 16.98 18.39 12.65 14.78 19.88 12.04 15.66 20.48 14.01 15.08 19.23 15.07 15.33 20.31 2 0 10.66-999 ?-999 ?-999 ? C1 EDO C 140 mCYH.C 23 12.18 13.56 19.71 12.81 12.96 19.20 9.63 13.84 19.69 8.56 13.71 20.29 10.88 13.11 20.21 10.89 13.08 21.73 2 0 7.83-999 ?-999 ?-999 ? C1 EDO C 140 mLEU.C 24 9.73 14.57 18.59 10.67 14.67 18.25 7.81 14.08 17.21 8.38 13.43 16.32 8.54 15.18 17.97 8.87 16.33 17.00 3 0 9.16-999 ?-999 ?-999 ? C1 EDO C 140 mASP.C 25 6.56 13.85 17.58 6.26 14.42 18.34 5.25 13.36 15.52 5.10 12.57 14.60 5.71 12.86 16.90 4.46 12.53 17.74 2 0 7.47-999 ?-999 ?-999 ? C1 EDO C 140 mILE.C 26 5.02 14.68 15.41 5.22 15.19 16.25 5.50 16.42 13.75 5.69 17.40 14.50 4.53 15.31 14.16 3.09 15.82 14.33 3 0 9.68-999 ?-999 ?-999 ? O ACT C 139 mALA.C 27 6.14 16.25 12.60 5.91 15.40 12.13 6.38 18.58 11.88 5.25 18.61 11.39 7.09 17.23 12.10 7.71 16.76 10.77 2 0 12.66-999 ?-999 ?-999 ? C1 EDO C 140 mPRO.C 28 7.06 19.69 12.21 7.96 19.53 12.63 6.57 21.42 10.53 7.34 20.86 9.76 6.51 21.02 11.98 7.43 21.93 12.78 3 0 16.08-999 ?-999 ?-999 ? O ACT C 139 mILE.C 29 5.76 22.39 10.18 5.08 22.63 10.87 6.95 24.18 9.08 6.76 25.06 9.91 5.89 23.06 8.89 4.48 23.45 8.34 3 0 18.83-999 ?-999 ?-999 ? O ACT C 139 mLEU.C 30 8.07 24.08 8.36 8.05 23.34 7.69 9.23 26.06 7.44 8.84 25.79 6.31 9.22 24.99 8.52 10.56 24.24 8.41 3 0 21.13-999 ?-999 ?-999 ? C1 EDO C 140 mLYS~C 31 9.72 27.24 7.79 9.93 27.33 8.76 11.00 27.89 5.82 11.79 26.99 6.10 9.92 28.31 6.82 10.37 29.57 7.53 2 0 21.85-999 ?-999 ?-999 ? CL CL A 141 mPRO~C 32 11.01 28.51 4.63 10.30 29.21 4.51 13.45 28.13 4.04 14.15 27.15 3.72 11.99 28.15 3.60 11.70 29.17 2.48 3 0 21.70-999 ?-999 ?-999 ? CL CL A 141 mSER~C 33 13.90 29.14 4.78 13.22 29.84 4.98 15.58 28.23 6.40 16.71 27.75 6.53 15.28 29.20 5.25 15.63 30.64 5.65 2 0 -24.08-999 ?-999 ?-999 ? CL CL A 141s mGLU~C 34 14.58 27.94 7.24 13.75 28.48 7.09 14.92 25.57 7.63 15.67 24.74 8.14 14.72 26.94 8.26 13.49 26.90 9.15 2 0 23.81-999 ?-999 ?-999 ? C1 EDO C 140 mLYS~C 35 14.24 25.31 6.53 13.62 26.03 6.23 15.83 23.96 5.32 16.42 22.90 5.41 14.41 24.06 5.83 13.45 23.93 4.66 2 0 22.43-999 ?-999 ?-999 ? C1 EDO C 140 mGLU~C 36 16.37 25.04 4.75 15.77 25.84 4.72 18.73 24.63 5.32 19.62 23.83 5.09 17.75 25.00 4.22 18.14 26.32 3.51 2 0 -24.96-999 ?-999 ?-999 ? O1 EDO C 140s mSER~C 37 18.56 25.19 6.53 17.80 25.84 6.56 19.33 23.39 8.07 20.33 22.71 8.28 19.44 24.86 7.68 19.07 25.71 8.89 2 0 23.85-999 ?-999 ?-999 ? O1 EDO C 140 mVAL~C 38 18.12 22.89 8.15 17.37 23.52 7.94 18.50 20.60 7.44 19.06 19.56 7.75 17.93 21.50 8.51 16.46 21.18 8.77 3 0 20.17-999 ?-999 ?-999 ? O1 EDO C 140 mARG~C 39 18.36 20.98 6.18 17.88 21.85 6.04 20.40 20.02 5.23 20.96 18.94 5.19 18.88 20.14 5.10 18.54 20.70 3.73 2 0 21.27-999 ?-999 ?-999 ? O1 EDO C 140 mARG~C 40 21.07 21.15 5.39 20.50 21.97 5.41 22.97 20.33 6.69 23.89 19.53 6.55 22.51 21.18 5.51 23.01 22.62 5.66 2 0 23.54-999 ?-999 ?-999 ? O1 EDO C 140 mALA~C 41 22.34 20.53 7.84 21.65 21.25 7.81 22.47 18.24 8.77 23.29 17.42 9.18 22.65 19.75 9.03 21.76 20.17 10.16 2 0 21.07-999 ?-999 ?-999 ? O1 EDO C 140 mLEU~C 42 21.40 17.87 8.09 20.82 18.62 7.77 22.17 15.86 6.91 22.64 14.75 7.11 21.14 16.45 7.87 19.73 16.22 7.33 3 0 18.53-999 ?-999 ?-999 ? O1 EDO C 140 mILE~C 43 22.50 16.61 5.87 22.05 17.50 5.83 24.82 15.97 5.50 25.50 14.98 5.24 23.44 16.14 4.87 23.48 17.09 3.67 3 0 21.45-999 ?-999 ?-999 ? O1 EDO C 140 mLEU~C 44 25.22 16.90 6.37 24.58 17.66 6.51 26.52 15.56 7.95 27.38 14.69 7.80 26.52 16.79 7.04 26.88 18.07 7.82 3 0 22.78-999 ?-999 ?-999 ? O1 EDO C 140 mILE~C 45 25.55 15.47 8.85 24.87 16.21 8.80 25.46 13.00 9.13 26.10 12.05 9.59 25.52 14.38 9.82 24.36 14.52 10.81 3 0 19.69-999 ?-999 ?-999 ? O1 EDO C 140 mTHR~C 46 24.74 12.89 8.03 24.27 13.73 7.74 26.06 11.18 6.76 26.36 9.98 6.65 24.68 11.60 7.33 23.62 11.56 6.20 2 0 19.05-999 ?-999 ?-999 ? O1 EDO C 140 mLYS~C 47 26.90 12.15 6.42 26.54 13.07 6.54 29.18 11.34 7.01 30.25 10.78 6.73 28.25 11.83 5.90 28.84 13.05 5.18 2 0 22.71-999 ?-999 ?-999 ? O1 EDO C 140 mLEU~C 48 28.79 11.58 8.25 27.95 12.10 8.31 28.98 9.77 9.93 29.29 9.36 11.06 29.51 11.12 9.41 29.42 12.21 10.49 3 0 22.08-999 ?-999 ?-999 ? O1 EDO C 140 mSER.C 49 28.17 9.09 9.10 27.94 9.56 8.25 27.81 6.84 8.21 27.92 7.31 7.06 27.68 7.76 9.43 26.23 7.85 9.90 2 0 19.77-999 ?-999 ?-999 ? O1 EDO C 140 mASP.C 50 27.80 5.54 8.45 27.63 5.29 9.41 26.80 4.40 6.53 26.91 4.26 5.32 28.03 4.59 7.38 28.54 3.26 7.93 2 0 20.85-999 ?-999 ?-999 ? O1 EDO C 140 mTYR^C 51 25.62 4.40 7.17 25.69 4.48 8.16 23.19 4.88 7.26 23.34 5.22 8.44 24.35 4.30 6.45 24.06 2.82 6.12 3 0 18.25-999 ?-999 ?-999 ? O1 EDO C 140 mGLN^C 52 22.05 5.01 6.59 22.11 4.74 5.63 19.65 4.54 6.95 19.61 3.82 5.97 20.82 5.49 7.20 20.45 6.88 6.69 2 0 15.02-999 ?-999 ?-999 ? O1 EDO C 140 mILE^C 53 18.71 4.55 7.89 18.97 5.05 8.71 16.38 4.96 7.87 16.48 5.76 8.81 17.41 3.88 7.71 17.16 2.84 8.78 3 0 12.39-999 ?-999 ?-999 ? O1 EDO C 140 mLEU^C 54 15.43 5.03 6.95 15.50 4.35 6.22 13.02 5.38 7.37 12.68 4.31 6.86 14.36 6.01 7.03 14.21 6.77 5.72 3 0 11.30-999 ?-999 ?-999 ? O1 EDO C 140 mGLY^C 55 12.29 6.03 8.24 12.75 6.83 8.64 10.05 6.85 8.30 10.27 7.93 8.83 10.94 5.65 8.59-999.99-999.99-999.99 1 0 8.81-999 ?-999 ?-999 ? O1 EDO C 140 mILE^C 56 9.07 6.66 7.44 8.93 5.71 7.19 6.81 7.54 7.21 6.27 6.52 6.80 8.28 7.78 6.93 8.47 7.86 5.41 3 0 10.28-999 ?-999 ?-999 ? OXT ACT C 139 mCYH^C 57 6.18 8.47 7.93 6.80 9.19 8.24 3.99 9.56 7.53 4.34 10.72 7.74 4.72 8.42 8.22 4.51 8.58 9.72 2 0 8.07-999 ?-999 ?-999 ? OXT ACT C 139 mALA^C 58 3.00 9.24 6.71 2.76 8.27 6.71 0.83 9.99 5.84 0.36 8.86 5.99 2.32 10.24 5.90 2.90 10.23 4.51 2 0 9.37-999 ?-999 ?-999 ? O1 EDO C 141 mASP.C 59 0.08 11.05 5.60 0.60 11.90 5.54 -1.82 10.13 4.25 -2.91 9.58 4.28 -1.38 10.96 5.45 -1.96 12.33 5.23 2 0 8.00-999 ?-999 ?-999 ? O1 EDO C 141 mTHR~C 60 -0.99 10.10 3.19 -0.12 10.57 3.33 -0.12 8.78 1.38 0.98 9.27 1.61 -1.35 9.41 1.95 -1.84 10.40 0.87 2 0 -4.30-999 ?-999 ?-999 ? O1 EDO C 141s mALA~C 61 -0.29 7.75 0.58 -1.24 7.45 0.52 1.66 8.12 -0.97 2.88 8.10 -0.97 0.87 7.13 -0.12 0.41 6.02 -0.92 2 0 -4.09-999 ?-999 ?-999 ? O1 EDO C 141s mASP~C 62 0.97 9.02 -1.67 -0.02 8.98 -1.56 2.63 10.91 -1.77 3.76 11.23 -2.23 1.66 9.98 -2.52 0.59 10.79 -3.25 2 0 -3.91-999 ?-999 ?-999 ? O1 EDO C 141s mGLU~C 63 2.19 11.38 -0.63 1.27 11.07 -0.39 4.16 11.49 0.75 5.30 11.94 0.81 2.99 12.28 0.19 2.17 12.79 1.39 2 0 6.56-999 ?-999 ?-999 ? O1 EDO C 141 mGLY~C 64 3.87 10.29 1.22 2.90 10.05 1.20 6.03 9.12 0.68 7.24 9.10 0.99 4.96 9.44 1.72-999.99-999.99-999.99 1 0 8.12-999 ?-999 ?-999 ? O1 EDO C 141 mLEU~C 65 5.56 8.78 -0.52 4.57 8.81 -0.58 7.23 9.61 -2.17 8.38 9.48 -2.59 6.45 8.40 -1.64 5.63 7.79 -2.76 3 0 8.59-999 ?-999 ?-999 ? O1 EDO C 141 mLEU~C 66 6.61 10.78 -2.14 5.64 10.73 -1.87 8.46 12.26 -1.49 9.60 12.53 -1.88 7.32 12.03 -2.47 6.36 13.22 -2.53 3 0 9.92-999 ?-999 ?-999 ? O1 EDO C 141 mALA~C 67 8.18 12.08 -0.20 7.22 11.89 -0.02 10.36 11.16 0.55 11.57 11.48 0.57 9.23 12.17 0.82 8.63 11.92 2.24 2 0 12.18-999 ?-999 ?-999 ? O1 EDO C 141 mMETC 68 9.96 9.92 0.30 8.97 9.79 0.25 11.83 9.24 -1.07 13.03 9.16 -0.95 10.92 8.88 0.11 10.21 7.55 -0.14 2 0 13.24-999 ?-999 ?-999 ? O1 EDO C 141 mLYS~C 69 11.25 9.62 -2.20 10.26 9.71 -2.18 13.02 11.07 -3.17 14.18 11.01 -3.58 12.05 9.89 -3.37 11.16 10.12 -4.62 2 0 14.23-999 ?-999 ?-999 ? O1 EDO C 141 mTHR~C 70 12.54 12.14 -2.51 11.61 12.03 -2.15 14.41 13.20 -1.24 15.53 13.60 -1.44 13.33 13.35 -2.33 12.43 14.57 -2.09 2 0 16.04-999 ?-999 ?-999 ? O1 EDO C 141 mTYR~C 71 14.09 12.64 -0.09 13.11 12.44 0.02 16.17 11.39 0.37 17.38 11.58 0.57 15.11 12.37 0.91 14.51 11.76 2.20 3 0 17.83-999 ?-999 ?-999 ? O1 EDO C 141 mSER~C 72 15.73 10.33 -0.30 14.74 10.30 -0.46 17.68 9.86 -1.78 18.88 9.57 -1.74 16.69 9.29 -0.73 15.98 8.02 -1.20 2 0 18.86-999 ?-999 ?-999 ? O1 EDO C 141 mHIS~C 73 17.18 10.70 -2.69 16.18 10.79 -2.66 19.02 12.34 -2.96 20.22 12.26 -3.24 18.02 11.40 -3.64 17.17 12.17 -4.64 3 0 20.32-999 ?-999 ?-999 ? O1 EDO C 141 mALA~C 74 18.57 13.21 -2.04 17.58 13.17 -1.90 20.53 13.36 -0.55 21.64 13.82 -0.41 19.50 14.13 -1.33 18.76 15.09 -0.41 2 0 22.23-999 ?-999 ?-999 ? O1 EDO C 141 mLEU~C 75 20.17 12.19 -0.03 19.22 11.94 -0.19 21.97 10.45 -0.17 22.81 9.71 0.34 21.13 11.36 0.71 20.44 10.54 1.79 3 0 21.03-999 ?-999 ?-999 ? O1 EDO C 140 mGLY.C 76 21.76 10.48 -1.48 21.03 11.11 -1.76 22.16 8.21 -2.48 22.97 7.35 -2.85 22.56 9.67 -2.40-999.99-999.99-999.99 1 0 23.92-999 ?-999 ?-999 ? O1 EDO C 140 mTYR.C 77 20.90 7.92 -2.18 20.37 8.70 -1.87 19.47 6.36 -3.54 18.57 7.16 -3.78 20.37 6.55 -2.31 19.54 6.18 -1.08 3 0 22.36-999 ?-999 ?-999 ? O1 EDO C 140 mGLU.C 78 19.70 5.29 -4.28 20.54 4.78 -4.06 17.52 4.33 -4.69 17.58 3.80 -3.58 18.78 4.90 -5.35 19.41 3.89 -6.30 2 0 21.31-999 ?-999 ?-999 ? C1 EDO C 141 mVAL.C 79 16.39 4.48 -5.35 16.47 4.99 -6.21 14.39 3.19 -5.95 14.77 3.31 -7.13 15.13 3.93 -4.85 14.18 5.02 -4.25 3 0 17.84-999 ?-999 ?-999 ? C1 EDO C 141 mPRO.C 80 13.36 2.41 -5.55 13.28 2.27 -4.57 11.30 2.82 -6.82 11.13 3.81 -6.11 12.42 1.83 -6.51 11.89 0.60 -5.76 3 0 16.15-999 ?-999 ?-999 ? C1 EDO C 141 mASP.C 82 9.28 1.49 -7.86 9.00 0.75 -8.46 7.28 0.79 -6.53 7.27 -0.44 -6.72 7.88 1.77 -7.58 7.08 1.73 -8.90 2 0 12.57-999 ?-999 ?-999 ? C1 EDO C 141 mLEU.C 83 6.82 1.35 -5.41 6.93 2.34 -5.38 4.70 0.55 -4.53 4.10 1.59 -4.85 6.21 0.57 -4.32 6.51 1.22 -2.96 3 0 11.11-999 ?-999 ?-999 ? C1 EDO C 141 mPRO.C 84 4.06 -0.60 -4.31 4.64 -1.39 -4.11 1.99 0.27 -3.26 2.57 0.39 -2.17 2.59 -0.60 -4.37 2.20 -2.06 -4.16 3 0 9.51-999 ?-999 ?-999 ? C2 EDO C 141 mVAL.C 85 0.81 0.86 -3.51 0.40 0.62 -4.39 -0.94 1.10 -1.75 -1.33 -0.03 -2.02 0.22 1.77 -2.53 -0.19 3.08 -3.19 3 0 5.98-999 ?-999 ?-999 ? C2 EDO C 141 mVAL.C 86 -1.37 1.77 -0.70 -0.78 2.55 -0.46 -3.38 2.72 0.21 -2.87 3.85 -0.02 -2.57 1.43 0.04 -2.23 0.78 1.41 3 0 -5.80-999 ?-999 ?-999 ? C2 EDO C 141s mGLU.C 87 -4.64 2.58 0.61 -4.97 1.64 0.69 -5.17 4.20 2.30 -4.77 3.40 3.12 -5.45 3.75 0.90 -6.95 3.51 0.73 2 0 4.57-999 ?-999 ?-999 ? O2 EDO C 141s mGLY.C 88 -5.34 5.49 2.56 -5.60 6.06 1.78 -3.68 6.21 4.25 -2.79 6.20 3.35 -5.16 6.02 3.89-999.99-999.99-999.99 1 0 -5.77-999 ?-999 ?-999 ? O2 EDO C 141s mPRO.C 89 -3.42 6.48 5.53 -4.22 6.43 6.14 -1.09 5.68 5.76 -1.49 4.51 5.81 -2.05 6.83 5.98 -2.24 7.14 7.47 3 0 7.97-999 ?-999 ?-999 ? O2 EDO C 141 mVAL^C 90 0.16 6.03 5.46 0.34 7.01 5.46 2.40 5.19 6.03 2.68 6.26 6.58 1.16 5.05 5.16 1.56 5.09 3.67 3 0 8.85-999 ?-999 ?-999 ? C2 EDO C 141 mTYR^C 91 3.12 4.06 6.14 2.65 3.24 5.81 5.36 3.43 5.64 5.08 2.35 5.09 4.46 4.02 6.70 4.49 3.08 7.92 3 0 -8.84-999 ?-999 ?-999 ? OXT ACT C 139s mILE^C 92 6.46 4.12 5.36 6.54 4.98 5.86 8.78 3.52 5.13 9.22 4.43 5.86 7.44 3.66 4.42 7.57 4.59 3.17 3 0 11.86-999 ?-999 ?-999 ? OXT ACT C 139 mLYS^C 93 9.41 2.37 4.91 8.86 1.73 4.37 11.71 2.02 4.22 11.38 1.46 3.20 10.75 2.06 5.39 10.77 0.66 5.99 2 0 12.40-999 ?-999 ?-999 ? O1 EDO C 140 mLEU^C 94 12.90 2.58 4.40 12.99 3.06 5.28 15.24 2.22 4.18 15.70 3.08 4.90 13.98 2.50 3.41 14.12 3.83 2.68 3 0 14.81-999 ?-999 ?-999 ? O1 EDO C 140 mASN^C 95 15.76 1.00 4.07 15.29 0.40 3.42 18.15 0.68 3.95 18.29 -0.09 3.00 16.92 0.60 4.83 16.76 -0.79 5.39 2 0 15.16-999 ?-999 ?-999 ? O1 EDO C 140 mGLY.C 96 19.02 1.62 4.28 18.78 2.12 5.11 21.30 0.87 3.65 22.15 0.78 2.76 20.22 1.91 3.52-999.99-999.99-999.99 1 0 17.66-999 ?-999 ?-999 ? O1 EDO C 140 mLYS.C 97 21.28 0.06 4.72 20.54 0.21 5.37 22.04 -2.20 4.00 22.93 -2.67 3.31 22.33 -0.96 4.86 22.65 -1.33 6.32 2 0 18.80-999 ?-999 ?-999 ? O1 EDO C 140 mASN.C 98 20.80 -2.69 4.01 20.14 -2.13 4.52 19.46 -3.78 2.18 19.02 -4.77 1.61 20.44 -3.93 3.33 19.88 -4.91 4.36 2 0 19.90-999 ?-999 ?-999 ? O1 EDO C 140 mGLY.C 99 19.08 -2.55 1.85 19.48 -1.83 2.44 16.69 -2.54 0.98 15.89 -2.35 0.08 18.17 -2.27 0.74-999.99-999.99-999.99 1 0 20.09-999 ?-999 ?-999 ? O1 EDO C 140 mLEU.C 100 16.31 -2.98 2.17 17.06 -3.11 2.81 14.09 -1.95 2.23 14.48 -0.88 2.65 14.89 -3.23 2.47 14.72 -3.66 3.93 3 0 17.89-999 ?-999 ?-999 ? O1 EDO C 140 mCYH^C 101 12.98 -2.09 1.51 12.80 -3.02 1.21 10.69 -1.51 1.10 10.45 -2.51 0.42 12.11 -0.99 1.20 12.53 -0.38 -0.12 2 0 17.25-999 ?-999 ?-999 ? C1 EDO C 141 mTYR^C 102 9.76 -0.85 1.77 10.09 -0.06 2.29 7.42 -0.19 2.16 7.81 0.78 2.80 8.37 -1.28 1.74 8.15 -2.56 2.58 3 0 -14.63-999 ?-999 ?-999 ? C2 EDO C 141s mLEU^C 103 6.16 -0.35 1.78 6.01 -1.18 1.23 3.97 -0.17 2.76 3.47 -1.15 2.17 5.12 0.60 2.14 4.64 1.45 0.93 3 0 11.25-999 ?-999 ?-999 ? C2 EDO C 141 mASP^C 104 3.58 0.27 3.95 4.06 1.08 4.27 1.40 0.58 5.03 1.63 1.79 5.13 2.51 -0.40 4.71 3.02 -0.89 6.06 2 0 11.52-999 ?-999 ?-999 ? C2 EDO C 141 mSER^C 105 0.21 0.03 5.29 0.12 -0.92 4.99 -0.41 1.12 7.35 0.14 0.29 8.04 -0.84 0.76 5.94 -2.12 -0.09 5.98 2 0 -10.46-999 ?-999 ?-999 ? C2 EDO C 141s mTYR.C 106 -0.65 2.37 7.74 -1.19 2.87 7.07 -1.36 3.37 9.86 -2.16 4.19 9.45 -0.18 2.94 9.02 0.79 4.10 8.75 3 0 -7.46-999 ?-999 ?-999 ? OXT ACT C 139s mALA.C 107 -1.49 2.75 11.05 -0.81 2.04 11.22 -2.04 4.04 13.12 -2.78 4.32 14.06 -2.53 3.07 11.99 -3.13 1.71 12.62 2 0 6.86-999 ?-999 ?-999 ? OXT ACT C 139 mGLY.C 108 -0.79 4.52 13.06 -0.26 4.22 12.26 -0.61 6.88 13.85 -1.34 7.21 12.93 -0.26 5.40 14.09-999.99-999.99-999.99 1 0 -3.29-999 ?-999 ?-999 ? O ACT C 139s mHIS.C 109 -0.05 7.76 14.68 0.61 7.38 15.32 0.82 10.10 14.47 0.72 11.31 14.62 -0.41 9.18 14.63 -1.28 9.53 15.86 3 0 -4.06-999 ?-999 ?-999 ? O ACT C 139s mHIS.C 110 1.95 9.52 14.08 1.91 8.52 14.01 3.06 10.70 12.37 2.31 10.07 11.57 3.14 10.27 13.79 4.38 9.38 13.96 3 0 4.97-999 ?-999 ?-999 ? O ACT C 139s mARG.C 111 3.78 11.78 12.05 4.23 12.21 12.83 5.28 12.86 10.50 5.75 13.60 11.36 3.91 12.27 10.69 2.86 13.36 10.41 2 0 8.57-999 ?-999 ?-999 ? O ACT C 139 mGLY^C 112 5.90 12.58 9.36 5.36 12.03 8.72 8.21 11.89 8.96 7.76 10.73 8.84 7.28 13.06 9.10-999.99-999.99-999.99 1 0 11.00-999 ?-999 ?-999 ? OXT ACT C 139 mVAL^C 113 9.51 12.19 9.04 9.70 13.11 9.38 11.51 11.10 9.86 11.97 12.07 10.49 10.57 11.31 8.67 11.29 11.84 7.38 3 0 10.54-999 ?-999 ?-999 ? O1 EDO C 140 mLEU^C 114 11.72 9.84 10.25 11.10 9.17 9.84 13.97 8.98 10.43 13.82 8.12 9.59 12.78 9.50 11.21 12.36 8.42 12.22 3 0 8.01-999 ?-999 ?-999 ? O1 EDO C 140 mVAL^C 115 15.13 9.54 10.71 15.07 10.24 11.42 17.30 8.56 11.13 17.83 9.27 12.00 16.37 9.17 10.07 17.02 10.40 9.40 3 0 10.55-999 ?-999 ?-999 ? O1 EDO C 140 mSER^C 116 17.47 7.25 11.07 16.91 6.80 10.37 19.74 6.51 11.27 19.89 5.83 10.25 18.40 6.54 11.95 17.93 5.11 12.23 2 0 10.27-999 ?-999 ?-999 ? O1 EDO C 140 mCYH^C 117 20.71 7.23 11.82 20.42 7.73 12.63 22.96 6.30 12.09 23.15 6.50 13.28 22.08 7.27 11.28 22.66 8.69 11.34 2 0 13.88-999 ?-999 ?-999 ? O1 EDO C 140 mGLN^C 118 23.50 5.28 11.42 23.35 5.31 10.43 25.66 4.11 11.54 25.91 4.35 10.35 24.24 4.21 12.08 23.51 2.88 11.90 2 0 15.47-999 ?-999 ?-999 ? O1 EDO C 140 mSER.C 119 26.58 3.74 12.43 26.21 3.61 13.35 28.52 2.25 12.74 28.17 1.91 13.88 27.99 3.53 12.09 28.85 4.70 12.57 2 0 19.09-999 ?-999 ?-999 ? O1 EDO C 140 mTYR.C 120 29.39 1.57 12.01 29.56 1.97 11.11 31.12 0.67 13.48 31.49 -0.21 14.26 30.02 0.36 12.47 30.56 -0.41 11.24 3 0 -21.45-999 ?-999 ?-999 ? O1 EDO C 140s mTYR.C 121 31.63 1.90 13.47 31.16 2.54 12.85 32.48 3.38 15.28 31.80 4.35 14.95 32.77 2.27 14.30 33.98 2.64 13.45 3 0 -23.45-999 ?-999 ?-999 ? O1 EDO C 140s mGLU.C 122 33.03 3.21 16.49 33.48 2.33 16.61 33.64 5.51 16.99 34.64 5.44 16.27 32.96 4.25 17.52 33.56 3.78 18.85 2 0 23.26-999 ?-999 ?-999 ? O1 EDO C 140 mGLY.C 123 33.05 6.66 17.30 32.34 6.57 18.01 32.36 8.26 15.63 32.05 9.44 15.44 33.40 7.92 16.67-999.99-999.99-999.99 1 0 23.83-999 ?-999 ?-999 ? O1 EDO C 140 mGLY.C 124 31.83 7.24 14.95 32.23 6.36 15.17 29.43 7.72 14.66 29.25 7.36 15.83 30.75 7.42 13.97-999.99-999.99-999.99 1 0 21.39-999 ?-999 ?-999 ? O1 EDO C 140 mILE.C 125 28.52 8.37 13.94 28.81 8.59 13.01 26.39 7.47 14.62 26.34 6.64 13.72 27.23 8.73 14.50 26.50 9.77 13.64 3 0 18.06-999 ?-999 ?-999 ? O1 EDO C 140 mASN.C 126 25.74 7.32 15.77 26.02 7.99 16.47 23.58 7.03 16.73 23.49 7.00 17.96 24.72 6.31 16.01 25.29 5.14 16.83 2 0 15.09-999 ?-999 ?-999 ? O1 EDO C 140 mGLU^C 127 22.72 7.71 15.96 22.88 7.58 14.98 20.47 8.50 15.55 20.65 8.23 14.37 21.66 8.55 16.50 22.14 10.00 16.61 2 0 12.40-999 ?-999 ?-999 ? O1 EDO C 140 mMETC 128 19.28 8.80 16.08 19.27 8.95 17.07 17.56 10.30 15.41 17.56 10.87 16.51 18.11 8.89 15.27 17.06 7.88 15.70 2 0 9.34-999 ?-999 ?-999 ? O1 EDO C 140 mTYR^C 129 17.11 10.87 14.29 17.18 10.30 13.48 15.16 12.26 13.71 14.84 11.53 12.78 16.56 12.23 14.30 17.44 13.18 13.48 3 0 10.17-999 ?-999 ?-999 ? O1 EDO C 140 mGLY^C 130 14.32 13.12 14.26 14.69 13.61 15.05 11.92 13.26 14.81 12.19 12.93 15.96 13.00 13.33 13.76-999.99-999.99-999.99 1 0 9.35-999 ?-999 ?-999 ? O1 EDO C 140 mHIS^C 131 10.67 13.48 14.42 10.03 13.64 15.17 10.56 14.80 12.27 10.22 15.88 12.74 10.28 13.49 13.01 8.80 13.15 12.90 3 0 9.04-999 ?-999 ?-999 ? C1 EDO C 140 mLEU^C 132 11.18 14.67 11.09 11.39 13.72 10.84 10.42 15.93 9.20 9.62 14.99 8.94 11.52 15.78 10.25 12.86 15.51 9.60 3 0 12.69-999 ?-999 ?-999 ? C1 EDO C 140 mPRO.C 133 10.32 17.12 8.60 11.04 17.78 8.83 9.22 16.47 6.43 10.26 16.11 5.89 9.20 17.36 7.68 9.34 18.85 7.32 3 0 15.22-999 ?-999 ?-999 ? C1 EDO C 140 mLEU.C 134 8.04 16.07 6.01 7.28 16.37 6.58 8.45 15.98 3.57 8.98 15.33 2.65 7.90 15.26 4.83 6.41 14.95 4.68 3 0 13.79-999 ?-999 ?-999 ? O1 EDO C 141 mASP.C 135 8.33 17.31 3.56 7.97 17.68 4.41 10.01 18.85 2.61 10.24 19.82 1.93 8.68 18.15 2.42 7.61 19.22 2.17 2 0 14.93-999 ?-999 ?-999 ? O1 EDO C 141 mLEU.C 136 10.86 18.35 3.51 10.53 17.53 3.97 13.00 19.15 2.53 13.75 20.13 2.41 12.15 18.96 3.78 12.92 18.11 4.77 3 0 18.43-999 ?-999 ?-999 ? O1 EDO C 141 mPHE.C 137 12.89 18.19 1.60 12.25 17.46 1.83 12.77 18.49 -0.86 13.17 18.12 -1.97 13.64 18.24 0.37 14.44 16.95 0.16 3 0 18.47-999 ?-999 ?-999 ? O1 EDO C 141 mVAL.C 138 11.61 19.11 -0.67 11.36 19.19 0.30 10.93 21.16 -1.72 10.99 21.81 -0.67 10.79 19.62 -1.76 9.28 19.29 -1.58 3 0 16.74-999 ?-999 ?-999 ? O1 EDO C 141