HEADER STRUCTURAL GENOMICS/UNKNOWN FUNCTION 21-SEP-06 2IFX COMPND HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: CUPRIAVIDUS NECATOR; SOURCE 3 ORGANISM_TAXID: 106590; SOURCE 4 GENE: YP_295714.1; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 14 8 HET MSE A 29 8 HET MSE A 79 8 HET MSE B 1 8 HET MSE B 14 8 HET MSE B 29 8 HET MSE B 79 8 HET CL A 114 1 HET GOL B 114 12 HET GOL A 115 6 SITE 1 AC1 2 SER A 81 ASP A 82 SITE 1 AC2 7 PRO A 105 VAL A 106 ALA A 107 TYR B 27 SITE 1 AC3 7 TYR A 27 GLU A 40 VAL A 41 HOH A 151 mGLY.A 0 20.33 18.35 76.52 20.03 18.27 77.47 20.49 17.20 74.30 21.15 16.92 73.29 20.76 18.47 75.10-999.99-999.99-999.99 1 0 9.99-999 ?-999 ?-999 ? C1 AGOL B 114 mMETA 1 19.50 16.43 74.76 19.07 16.79 75.59 18.55 15.41 72.72 17.85 16.38 72.45 19.09 15.19 74.12 17.93 14.56 74.90 2 0 10.75-999 ?-999 ?-999 ? O2 AGOL B 114 mILE^A 2 18.83 14.45 71.84 19.48 13.77 72.16 16.95 13.58 70.64 16.97 12.50 71.22 18.23 14.43 70.52 19.17 13.81 69.49 3 0 11.68-999 ?-999 ?-999 ? O2 AGOL B 114 mARG^A 3 15.85 14.08 70.10 15.97 14.97 69.64 13.87 13.31 68.84 13.73 14.31 68.14 14.59 13.38 70.17 13.70 13.99 71.25 2 0 10.83-999 ?-999 ?-999 ? O2 AGOL B 114 mLEU^A 4 13.48 12.09 68.49 13.71 11.39 69.17 11.44 11.14 67.55 11.38 10.17 68.33 12.78 11.77 67.25 13.63 10.81 66.40 3 0 13.32-999 ?-999 ?-999 ? O2 AGOL B 114 mLEU^A 5 10.38 11.66 66.93 10.61 12.42 66.32 8.43 10.58 65.83 8.43 11.23 64.78 9.02 11.16 67.12 8.14 12.29 67.68 3 0 12.52-999 ?-999 ?-999 ? O1 GOL A 115 mTYR^A 6 7.90 9.37 65.93 7.97 8.98 66.84 5.76 8.46 64.97 5.30 8.02 66.02 7.28 8.67 64.80 7.86 7.28 64.68 3 0 12.64-999 ?-999 ?-999 ? O1 GOL A 115 mLEU^A 7 5.01 8.81 63.94 5.51 9.28 63.21 3.48 7.17 63.16 3.97 7.01 62.05 3.59 8.53 63.87 2.85 9.63 63.12 3 0 13.82-999 ?-999 ?-999 ? O1 GOL A 115 mLEU^A 8 2.90 6.19 63.83 2.51 6.48 64.71 1.44 4.38 62.90 0.48 4.55 63.65 2.84 4.81 63.33 3.33 3.85 64.40 3 0 13.31-999 ?-999 ?-999 ? O1 GOL A 115 mVAL.A 9 1.35 3.81 61.69 2.21 3.78 61.19 0.25 1.76 61.08 1.25 1.27 60.60 0.10 3.27 61.17 -0.24 3.85 59.80 3 0 15.77-999 ?-999 ?-999 ? O2 GOL A 115 mLYS.A 10 -0.75 1.03 61.56 -1.51 1.58 61.92 -0.69 -1.00 60.17 -1.48 -0.60 59.32 -0.73 -0.44 61.58 -1.98 -0.99 62.26 2 0 15.70-999 ?-999 ?-999 ? O2 GOL A 115 mPRO.A 11 0.29 -1.86 59.90 0.94 -2.00 60.64 -0.91 -3.23 58.23 -1.64 -3.70 59.09 0.39 -2.54 58.62 1.50 -3.55 58.86 3 0 18.61-999 ?-999 ?-999 ? O2 GOL A 115 mALA.A 12 -1.20 -3.26 56.94 -0.56 -2.74 56.37 -2.13 -5.47 56.69 -0.99 -5.95 56.70 -2.35 -3.98 56.43 -2.51 -3.73 54.94 2 0 21.71-999 ?-999 ?-999 ? O2 GOL A 115 mGLY.A 13 -3.21 -6.19 56.95 -4.06 -5.66 56.99 -2.98 -8.15 58.59 -2.99 -9.36 58.80 -3.15 -7.64 57.16-999.99-999.99-999.99 1 0 22.56-999 ?-999 ?-999 ? O2 GOL A 115 mMETA 14 -2.82 -7.26 59.57 -2.80 -6.30 59.28 -3.75 -7.11 61.83 -4.19 -5.98 61.62 -2.67 -7.71 60.95 -1.28 -7.40 61.52 2 0 19.26-999 ?-999 ?-999 ? O3 GOL A 115 mSER~A 15 -4.12 -7.85 62.87 -3.66 -8.74 62.93 -4.57 -6.32 64.77 -3.36 -6.09 64.85 -5.12 -7.38 63.82 -5.64 -8.57 64.63 2 0 17.78-999 ?-999 ?-999 ? O3 GOL A 115 mASP~A 16 -5.47 -5.66 65.48 -6.42 -5.88 65.25 -4.26 -5.37 67.60 -3.30 -4.77 68.11 -5.10 -4.70 66.51 -6.36 -4.07 67.12 2 0 14.79-999 ?-999 ?-999 ? O3 GOL A 115 mGLU~A 17 -4.62 -6.60 67.96 -5.45 -6.92 67.49 -2.46 -7.71 68.53 -1.53 -7.56 69.31 -3.88 -7.39 68.96 -4.62 -8.69 69.34 2 0 13.42-999 ?-999 ?-999 ? O3 GOL A 115 mTHR~A 18 -2.28 -8.18 67.29 -3.13 -8.34 66.78 -0.10 -7.15 66.77 1.05 -7.13 67.20 -0.94 -8.43 66.77 -0.99 -9.04 65.37 2 0 14.23-999 ?-999 ?-999 ? O3 GOL A 115 mPHE~A 19 -0.70 -6.05 66.30 -1.63 -6.20 65.97 0.49 -4.38 67.65 1.64 -4.01 67.83 -0.01 -4.76 66.27 -0.95 -3.68 65.71 3 0 12.69-999 ?-999 ?-999 ? O2 GOL A 115 mARG~A 20 -0.39 -4.45 68.63 -1.30 -4.73 68.34 1.16 -5.01 70.46 2.09 -4.53 71.08 -0.03 -4.15 70.01 -1.25 -4.43 70.89 2 0 9.24-999 ?-999 ?-999 ? O3 GOL A 115 mALA~A 21 1.09 -6.31 70.17 0.25 -6.59 69.70 3.51 -6.89 69.80 4.59 -7.05 70.37 2.19 -7.22 70.54 1.78 -8.67 70.28 2 0 9.90-999 ?-999 ?-999 ? O3 GOL A 115 mGLU~A 22 3.42 -6.49 68.53 2.49 -6.48 68.17 5.22 -4.82 68.37 6.44 -4.68 68.45 4.60 -6.09 67.76 4.22 -5.85 66.29 2 0 11.14-999 ?-999 ?-999 ? C1 GOL A 115 mCYH~A 23 4.37 -3.89 68.80 3.41 -4.11 68.62 5.57 -3.02 70.79 6.64 -2.48 71.07 4.86 -2.67 69.49 3.72 -1.68 69.76 2 0 7.77-999 ?-999 ?-999 ? C1 GOL A 115 mLEU~A 24 4.98 -3.93 71.57 4.12 -4.30 71.22 6.96 -4.97 72.58 7.94 -4.64 73.28 5.59 -4.35 72.83 4.71 -5.33 73.59 3 0 6.34-999 ?-999 ?-999 ? C3 GOL A 115 mARG~A 25 7.02 -5.87 71.61 6.16 -6.06 71.13 9.29 -5.50 70.79 10.47 -5.59 71.12 8.26 -6.51 71.28 8.04 -7.60 70.22 2 0 9.11-999 ?-999 ?-999 ? C1 GOL A 115 mHIS~A 26 8.84 -4.57 69.97 7.87 -4.65 69.73 10.33 -2.76 70.65 11.52 -2.47 70.67 9.72 -3.53 69.47 8.97 -2.59 68.54 3 0 8.65-999 ?-999 ?-999 ? C1 GOL A 115 mTYR~A 27 9.51 -2.48 71.65 8.56 -2.76 71.50 11.05 -2.65 73.59 12.10 -2.15 73.98 10.00 -1.80 72.87 8.85 -1.47 73.81 3 0 -5.51-999 ?-999 ?-999 ? C1 GOL A 115s mGLU~A 28 10.77 -3.94 73.76 9.90 -4.25 73.40 13.04 -4.83 73.69 14.10 -4.74 74.29 11.71 -4.80 74.45 11.13 -6.20 74.59 2 0 7.94-999 ?-999 ?-999 ? C1 GOL A 115 mMETA 29 12.98 -4.95 72.37 12.05 -4.97 72.01 15.03 -3.74 71.59 16.23 -3.79 71.33 14.19 -5.02 71.55 13.84 -5.34 70.09 2 0 10.75-999 ?-999 ?-999 ? C1 GOL A 115 mSER~A 30 14.41 -2.61 71.92 13.44 -2.72 72.15 16.19 -1.25 73.01 17.15 -0.53 72.84 15.10 -1.32 71.94 14.12 -0.17 72.14 2 0 9.57-999 ?-999 ?-999 ? O1 GOL A 115 mHIS~A 31 16.07 -2.04 74.08 15.26 -2.63 74.08 18.44 -2.45 74.72 19.43 -2.12 75.35 17.06 -2.00 75.16 16.60 -2.86 76.34 3 0 10.89-999 ?-999 ?-999 ? O1 GOL A 115 mASP.A 32 18.51 -3.19 73.63 17.63 -3.37 73.19 20.40 -2.87 72.00 21.47 -3.22 71.49 19.80 -3.69 73.14 19.63 -5.14 72.66 2 0 8.98-999 ?-999 ?-999 ? CL CL A 114 mVAL.A 33 19.73 -1.79 71.60 18.91 -1.58 72.13 21.25 0.01 70.92 20.97 0.84 71.76 20.21 -1.00 70.46 19.07 -0.32 69.74 3 0 7.26-999 ?-999 ?-999 ? CL CL A 114 mPRO.A 34 22.48 -0.10 70.39 22.60 -0.85 69.74 23.27 2.26 70.30 22.70 2.49 69.23 23.55 0.83 70.73 24.74 0.28 69.94 3 0 6.30-999 ?-999 ?-999 ? CL CL A 114 mGLY.A 35 23.64 3.21 71.15 24.06 2.87 71.99 22.11 5.16 71.27 21.95 6.37 71.43 23.46 4.62 70.85-999.99-999.99-999.99 1 0 9.31-999 ?-999 ?-999 ? CL CL A 114 mLEU.A 36 21.14 4.27 71.47 21.42 3.32 71.35 19.66 4.82 73.35 19.76 3.84 74.10 19.79 4.68 71.85 18.78 3.65 71.34 3 0 11.33-999 ?-999 ?-999 ? CL CL A 114 mHIS.A 37 19.38 6.02 73.81 19.26 6.73 73.11 17.97 5.74 75.84 17.96 5.22 76.96 19.27 6.26 75.24 19.37 7.74 75.52 3 0 12.87-999 ?-999 ?-999 ? O1 GOL A 115 mLYS^A 38 16.88 5.90 75.11 17.05 6.27 74.19 14.64 5.43 74.40 14.87 6.05 73.35 15.57 5.57 75.60 15.12 6.68 76.58 2 0 9.14-999 ?-999 ?-999 ? O1 GOL A 115 mTYR^A 39 13.64 4.56 74.52 13.67 4.04 75.37 11.28 4.28 74.21 11.19 3.72 75.32 12.61 4.40 73.49 12.86 3.18 72.60 3 0 6.35-999 ?-999 ?-999 ? O1 GOL A 115 mGLU^A 40 10.24 4.79 73.58 10.47 5.26 72.72 7.94 4.48 72.93 8.12 5.08 71.86 8.89 4.68 74.10 8.52 5.93 74.89 2 0 -3.43-999 ?-999 ?-999 ? O1 GOL A 115s mVAL^A 41 6.97 3.60 73.11 7.03 3.08 73.96 4.60 3.29 72.87 4.50 2.58 73.87 5.93 3.41 72.11 6.19 2.22 71.17 3 0 -3.92-999 ?-999 ?-999 ? O1 GOL A 115s mARG^A 42 3.62 4.06 72.40 3.88 4.61 71.61 1.25 4.02 71.91 1.46 4.51 70.81 2.31 4.08 73.00 2.14 5.35 73.85 2 0 4.47-999 ?-999 ?-999 ? O2 GOL A 115 mLEU^A 43 0.11 3.42 72.24 0.09 3.03 73.16 -1.75 4.64 71.35 -1.71 5.35 72.36 -0.99 3.34 71.30 -1.97 2.24 71.67 3 0 7.38-999 ?-999 ?-999 ? O2 GOL A 115 mVAL^A 44 -2.41 4.98 70.26 -2.22 4.42 69.45 -4.67 5.43 70.66 -5.17 4.54 69.94 -3.35 6.08 70.27 -3.45 6.76 68.93 3 0 10.58-999 ?-999 ?-999 ? O2 GOL A 115 mALA^A 45 -5.20 5.82 71.82 -4.66 6.52 72.30 -7.63 6.04 71.82 -8.73 5.48 71.68 -6.43 5.27 72.35 -6.42 5.31 73.89 2 0 11.86-999 ?-999 ?-999 ? O2 GOL A 115 mGLU^A 46 -7.42 7.32 71.51 -6.46 7.60 71.61 -7.91 9.34 70.23 -6.74 9.67 70.35 -8.49 8.22 71.09 -9.18 8.81 72.32 2 0 15.15-999 ?-999 ?-999 ? O2 GOL A 115 mGLN.A 47 -8.75 9.91 69.37 -9.68 9.53 69.39 -9.49 11.95 68.48 -10.20 12.05 67.48 -8.34 10.98 68.49 -8.00 10.46 67.07 2 0 17.41-999 ?-999 ?-999 ? O2 GOL A 115 mPRO.A 48 -9.71 12.64 69.62 -9.10 12.44 70.38 -10.55 14.79 68.72 -9.57 14.75 67.97 -10.81 13.63 69.68 -10.82 14.10 71.14 3 0 20.24-999 ?-999 ?-999 ? O2 GOL A 115 mHIS.A 52 -11.41 23.56 70.81 -11.18 22.58 70.79 -10.69 25.83 70.11 -10.68 27.07 70.19 -11.76 24.98 70.84 -11.98 25.44 72.28 3 0 21.78-999 ?-999 ?-999 ? O3 AGOL B 114 mVAL.A 53 -9.80 25.14 69.41 -9.87 24.15 69.55 -8.98 24.90 67.26 -9.07 23.67 67.35 -8.81 25.73 68.53 -7.37 25.65 69.09 3 0 20.08-999 ?-999 ?-999 ? O3 AGOL B 114 mPRO.A 54 -9.10 25.55 66.08 -9.01 26.55 66.14 -8.67 23.45 64.73 -7.52 23.26 65.14 -9.33 24.83 64.82 -8.79 25.80 63.77 3 0 22.30-999 ?-999 ?-999 ? O3 AGOL B 114 mPHE.A 55 -9.41 22.48 64.20 -10.32 22.78 63.89 -7.89 20.96 62.98 -8.00 21.59 61.93 -8.94 21.11 64.10 -10.11 20.16 63.87 3 0 22.27-999 ?-999 ?-999 ? O3 AGOL B 114 mPHE.A 56 -6.89 20.13 63.23 -6.94 19.70 64.13 -5.98 18.50 61.63 -5.84 17.47 62.30 -5.81 19.88 62.28 -4.46 20.04 62.99 3 0 21.26-999 ?-999 ?-999 ? O3 AGOL B 114 mASP.A 57 -6.29 18.49 60.33 -6.34 19.40 59.93 -5.25 16.57 59.11 -4.54 17.07 58.23 -6.52 17.25 59.58 -7.42 17.52 58.35 2 0 24.12-999 ?-999 ?-999 ? O2 AGOL B 114 mILE.A 58 -4.97 15.42 59.71 -5.58 15.21 60.48 -4.52 13.16 59.25 -5.64 12.98 59.72 -3.88 14.55 59.30 -2.65 14.59 60.24 3 0 22.77-999 ?-999 ?-999 ? O2 GOL A 115 mGLY.A 59 -3.82 12.18 58.69 -2.92 12.45 58.36 -4.65 10.14 59.93 -4.51 10.72 61.01 -4.39 10.83 58.60-999.99-999.99-999.99 1 0 21.68-999 ?-999 ?-999 ? O2 GOL A 115 mHIS.A 60 -5.09 8.88 59.85 -5.24 8.56 58.91 -3.96 7.58 61.54 -3.10 7.20 60.75 -5.32 8.05 61.02 -6.21 6.86 60.67 3 0 19.08-999 ?-999 ?-999 ? O2 GOL A 115 mVAL.A 61 -3.76 7.61 62.86 -4.55 7.96 63.37 -2.85 6.14 64.52 -3.80 6.33 65.27 -2.51 7.19 63.49 -1.82 8.38 64.19 3 0 15.46-999 ?-999 ?-999 ? O2 GOL A 115 mASP.A 62 -2.11 5.05 64.58 -1.35 5.05 63.93 -1.48 3.93 66.77 -1.87 3.43 67.82 -2.38 3.95 65.54 -2.26 2.59 64.84 2 0 12.81-999 ?-999 ?-999 ? O2 GOL A 115 mALA^A 63 -0.25 4.41 66.61 -0.03 4.71 65.68 1.69 5.59 67.51 1.77 6.16 66.43 0.68 4.48 67.73 1.38 3.15 67.92 2 0 9.67-999 ?-999 ?-999 ? O2 GOL A 115 mILE^A 64 2.45 5.89 68.56 2.23 5.39 69.39 4.75 6.31 69.14 4.71 5.81 70.25 3.50 6.88 68.48 3.05 8.23 69.12 3 0 9.27-999 ?-999 ?-999 ? O1 GOL A 115 mGLY^A 65 5.86 6.36 68.40 5.71 6.73 67.49 8.05 7.13 69.03 7.92 8.10 68.28 7.16 5.92 68.88-999.99-999.99-999.99 1 0 7.74-999 ?-999 ?-999 ? O1 GOL A 115 mGLU^A 66 8.92 7.11 70.04 8.90 6.27 70.59 11.16 7.64 70.72 11.24 6.67 71.48 9.81 8.20 70.31 9.26 9.13 71.39 2 0 8.48-999 ?-999 ?-999 ? O1 GOL A 115 mCYH^A 67 12.21 8.23 70.16 11.95 8.95 69.52 14.36 9.00 71.06 14.22 10.15 70.63 13.60 7.87 70.43 14.32 7.56 69.13 2 0 10.11-999 ?-999 ?-999 ? O1 GOL A 115 mTRP^A 68 15.20 8.67 72.04 15.18 7.71 72.29 17.55 9.26 72.45 17.91 8.09 72.58 16.08 9.65 72.69 15.90 9.66 74.19 3 0 12.06-999 ?-999 ?-999 ? O1 GOL A 115 mPHE^A 69 18.39 10.24 72.15 17.94 11.13 72.06 20.56 11.05 72.79 20.19 12.22 72.73 19.84 10.01 71.97 20.25 10.14 70.49 3 0 15.39-999 ?-999 ?-999 ? O2 AGOL B 114 mLYS.A 70 21.57 10.63 73.54 21.75 9.65 73.49 23.01 12.69 73.59 22.96 13.84 73.99 22.34 11.58 74.38 23.42 10.89 75.23 2 0 15.53-999 ?-999 ?-999 ? O2 AGOL B 114 mASP~A 71 23.66 12.33 72.48 23.59 11.36 72.26 24.62 12.79 70.26 24.19 11.67 69.91 24.39 13.31 71.68 25.70 13.65 72.38 2 0 16.51-999 ?-999 ?-999 ? O2 AGOL B 114 mASP~A 72 25.26 13.62 69.43 25.52 14.49 69.86 26.39 12.02 67.92 26.19 11.23 67.00 25.56 13.28 68.04 26.30 14.43 67.36 2 0 16.62-999 ?-999 ?-999 ? CL CL A 114 mALA~A 73 27.33 11.84 68.84 27.40 12.59 69.50 27.33 9.40 69.01 27.53 8.44 68.28 28.18 10.66 68.87 29.20 10.77 70.00 2 0 14.31-999 ?-999 ?-999 ? CL CL A 114 mALA~A 74 26.38 9.43 69.95 26.34 10.29 70.46 24.66 8.00 68.97 24.45 6.84 68.59 25.49 8.30 70.20 24.56 8.58 71.38 2 0 12.14-999 ?-999 ?-999 ? CL CL A 114 mTYR~A 75 24.19 9.06 68.34 24.43 9.94 68.74 24.18 8.27 66.03 23.66 7.45 65.29 23.37 8.91 67.15 22.78 10.26 66.71 3 0 12.45-999 ?-999 ?-999 ? CL CL A 114 mALA~A 76 25.45 8.66 65.91 25.73 9.36 66.56 26.50 6.56 65.14 26.43 5.75 64.20 26.32 8.07 64.90 27.66 8.78 64.86 2 0 11.47-999 ?-999 ?-999 ? CL CL A 114 mTHR~A 77 26.71 6.18 66.40 26.75 6.93 67.06 25.60 4.02 66.39 25.64 2.91 65.88 26.87 4.77 66.75 27.15 4.58 68.24 2 0 8.10-999 ?-999 ?-999 ? CL CL A 114 mTYR~A 78 24.48 4.64 66.72 24.63 5.52 67.17 22.99 3.84 64.94 22.62 2.74 64.53 23.16 4.08 66.43 22.14 5.05 66.97 3 0 7.84-999 ?-999 ?-999 ? CL CL A 114 mMETA 79 23.30 4.85 64.13 23.61 5.69 64.59 24.13 3.64 62.09 23.76 2.99 61.12 23.19 4.71 62.69 23.36 6.06 61.99 2 0 9.27-999 ?-999 ?-999 ? CL CL A 114 mALA~A 80 25.33 3.45 62.67 25.49 4.02 63.47 26.05 1.03 62.61 26.66 0.09 62.08 26.29 2.47 62.14 27.72 2.90 62.50 2 0 7.25-999 ?-999 ?-999 ? CL CL A 114 mSER~A 81 25.15 0.86 63.57 24.66 1.69 63.81 24.04 -1.44 63.47 22.91 -1.13 63.12 24.92 -0.43 64.22 24.27 -0.14 65.58 2 0 -3.80-999 ?-999 ?-999 ? CL CL A 114s mASP~A 82 24.53 -2.67 63.29 25.46 -2.81 63.62 22.52 -4.11 63.52 21.47 -4.50 63.00 23.72 -3.72 62.66 24.56 -4.97 62.32 2 0 -4.48-999 ?-999 ?-999 ? CL CL A 114s mILE~A 83 22.67 -4.04 64.84 23.59 -3.78 65.13 20.47 -3.26 65.54 19.27 -3.59 65.51 21.56 -4.31 65.75 22.03 -4.29 67.22 3 0 4.52-999 ?-999 ?-999 ? CL CL A 114 mARG~A 84 20.87 -2.00 65.38 21.86 -1.85 65.45 19.21 -1.25 63.82 17.99 -1.12 63.71 19.90 -0.94 65.12 20.57 0.43 65.04 2 0 6.58-999 ?-999 ?-999 ? CL CL A 114 mLYS~A 85 19.99 -1.65 62.82 20.97 -1.72 63.05 18.37 -3.07 61.55 17.33 -2.93 60.89 19.43 -1.95 61.52 20.56 -2.23 60.54 2 0 8.28-999 ?-999 ?-999 ? CL CL A 114 mALA~A 86 18.62 -4.15 62.30 19.52 -4.15 62.75 16.39 -4.78 63.15 15.28 -5.20 62.83 17.66 -5.25 62.44 18.28 -6.42 63.22 2 0 9.40-999 ?-999 ?-999 ? CL CL A 114 mTRP~A 87 16.56 -3.91 64.14 17.52 -3.70 64.33 14.59 -2.47 63.91 13.36 -2.55 63.92 15.44 -3.34 64.87 16.01 -2.56 66.05 3 0 10.58-999 ?-999 ?-999 ? CL CL A 114 mPHE~A 88 15.22 -1.67 63.05 16.22 -1.66 63.15 13.65 -1.75 61.11 12.54 -1.37 60.72 14.48 -0.88 62.04 15.42 -0.02 61.19 3 0 12.50-999 ?-999 ?-999 ? CL CL A 114 mGLU~A 89 14.18 -2.90 60.72 15.09 -3.10 61.09 12.18 -4.24 60.53 11.11 -4.29 59.92 13.45 -3.77 59.83 14.31 -4.95 59.36 2 0 14.14-999 ?-999 ?-999 ? CL CL A 114 mHIS~A 90 12.28 -4.57 61.81 13.20 -4.52 62.20 10.09 -3.83 62.61 8.91 -4.04 62.36 11.11 -4.97 62.55 11.47 -5.45 63.95 3 0 15.40-999 ?-999 ?-999 ? CL CL A 114 mGLY~A 91 10.54 -2.63 62.94 11.53 -2.59 63.12 8.98 -1.13 61.72 7.77 -0.88 61.66 9.66 -1.47 63.03-999.99-999.99-999.99 1 0 13.45-999 ?-999 ?-999 ? O1 GOL A 115 mLYS~A 92 9.77 -1.19 60.66 10.70 -1.51 60.86 8.21 -1.77 58.88 7.13 -1.35 58.46 9.32 -0.83 59.34 10.49 -0.99 58.36 2 0 16.79-999 ?-999 ?-999 ? O1 GOL A 115 mTHR~A 93 8.51 -3.05 58.97 9.39 -3.26 59.39 6.44 -4.34 59.39 5.35 -4.55 58.88 7.62 -4.06 58.49 8.41 -5.34 58.28 2 0 18.33-999 ?-999 ?-999 ? O1 GOL A 115 mPHE~A 94 6.64 -4.33 60.71 7.55 -4.00 60.99 4.89 -3.72 62.46 3.81 -4.00 62.99 5.60 -4.78 61.64 6.15 -5.89 62.56 3 0 15.62-999 ?-999 ?-999 ? C1 GOL A 115 mILE~A 95 5.44 -2.52 62.57 6.33 -2.42 62.14 4.54 -0.20 62.44 4.03 0.79 62.94 4.71 -1.48 63.29 5.31 -1.20 64.70 3 0 13.15-999 ?-999 ?-999 ? O1 GOL A 115 mGLY.A 96 4.92 -0.25 61.17 5.37 -1.10 60.90 5.57 2.12 60.44 5.18 3.22 60.08 4.70 0.89 60.28-999.99-999.99-999.99 1 0 15.65-999 ?-999 ?-999 ? O1 GOL A 115 mGLN.A 97 6.77 1.93 60.97 6.95 0.99 61.26 8.09 3.58 59.76 8.43 2.85 58.82 7.72 3.00 61.11 8.97 2.47 61.76 2 0 14.61-999 ?-999 ?-999 ? O1 GOL A 115 mLEU.A 98 7.99 4.89 59.64 7.62 5.36 60.44 9.51 6.53 58.86 10.52 6.11 59.42 8.42 5.55 58.42 7.23 6.17 57.65 3 0 17.63-999 ?-999 ?-999 ? O1 GOL A 115 mLYS.A 99 9.31 7.82 58.62 8.43 8.04 58.20 9.82 9.63 60.13 8.63 9.90 60.23 10.32 8.81 58.96 10.56 9.72 57.76 2 0 18.27-999 ?-999 ?-999 ? O1 GOL A 115 mPRO.A 100 10.73 10.02 61.02 11.67 9.78 60.80 10.31 12.28 62.13 10.82 12.88 61.19 10.35 10.76 62.22 11.46 10.36 63.18 3 0 16.27-999 ?-999 ?-999 ? O1 GOL A 115 mPHE^A 101 9.63 12.90 63.10 9.07 12.29 63.66 10.95 14.51 64.21 11.14 13.73 65.15 9.72 14.34 63.33 8.54 14.87 64.15 3 0 14.47-999 ?-999 ?-999 ? O2 AGOL B 114 mARG^A 102 11.81 15.47 63.94 11.63 15.98 63.10 12.44 16.91 65.67 12.02 17.92 65.09 12.91 15.73 64.86 14.24 16.05 64.17 2 0 12.55-999 ?-999 ?-999 ? O2 AGOL B 114 mTHR^A 103 12.53 16.83 66.99 12.94 15.98 67.32 13.17 18.62 68.60 14.23 18.04 68.81 12.04 17.93 67.84 11.01 17.40 68.84 2 0 8.79-999 ?-999 ?-999 ? O2 AGOL B 114 mALA^A 104 12.93 19.87 68.99 12.02 20.18 68.72 13.16 21.39 70.93 11.95 21.66 70.88 13.87 20.71 69.74 14.50 21.78 68.82 2 0 6.62-999 ?-999 ?-999 ? O2 AGOL B 114 mPRO^A 105 13.92 21.68 72.00 14.88 21.42 71.93 12.98 23.76 72.82 13.62 24.32 71.93 13.32 22.33 73.16 14.45 22.29 74.19 3 0 -3.38-999 ?-999 ?-999 ? O2 AGOL B 114s mVAL.A 106 12.00 24.35 73.50 11.58 23.77 74.20 12.44 26.78 73.95 12.35 27.99 73.65 11.60 25.74 73.20 10.10 25.98 73.48 3 0 -3.64-999 ?-999 ?-999 ? O1 AGOL B 114s mALA.A 107 13.26 26.35 74.91 13.23 25.37 75.08 15.47 27.46 74.90 15.99 26.49 74.34 14.12 27.32 75.61 14.31 26.93 77.07 2 0 -3.36-999 ?-999 ?-999 ? O1 AGOL B 114s mGLY.A 108 16.01 28.68 74.94 15.44 29.33 75.43 18.00 28.04 73.42 19.06 28.34 72.85 17.31 29.05 74.33-999.99-999.99-999.99 1 0 6.91-999 ?-999 ?-999 ? O1 AGOL B 114 mGLY.B 0 -0.43 4.59 86.33 0.45 4.43 86.77 -1.97 6.30 85.31 -3.03 6.90 85.57 -1.76 4.84 85.68-999.99-999.99-999.99 1 0 11.08-999 ?-999 ?-999 ? O3 GOL A 115 mMETB 1 -0.95 6.88 84.68 -0.19 6.27 84.46 -1.62 8.55 83.00 -1.31 7.86 82.02 -0.99 8.30 84.36 0.43 8.86 84.48 2 0 11.58-999 ?-999 ?-999 ? O2 GOL A 115 mILE^B 2 -2.53 9.50 82.94 -2.72 9.94 83.82 -2.26 10.79 80.90 -1.69 11.75 81.44 -3.18 9.87 81.70 -4.51 10.60 81.94 3 0 12.21-999 ?-999 ?-999 ? O2 GOL A 115 mARG^B 3 -2.10 10.49 79.61 -2.62 9.70 79.30 -1.91 11.70 77.43 -2.42 10.88 76.68 -1.23 11.29 78.73 0.07 10.54 78.47 2 0 11.23-999 ?-999 ?-999 ? O2 GOL A 115 mLEU^B 4 -1.95 13.01 77.18 -1.53 13.57 77.89 -1.42 14.23 75.21 -0.57 14.90 75.79 -2.55 13.56 76.00 -3.63 14.56 76.39 3 0 13.59-999 ?-999 ?-999 ? O2 GOL A 115 mLEU^B 5 -1.41 14.01 73.90 -2.17 13.45 73.58 -1.10 15.42 72.00 -2.21 15.11 71.59 -0.40 14.53 73.00 0.30 13.37 72.30 3 0 12.59-999 ?-999 ?-999 ? O3 BGOL B 114 mTYR^B 6 -0.43 16.51 71.61 0.48 16.60 72.00 0.00 17.87 69.60 1.17 18.18 69.89 -0.98 17.47 70.70 -1.32 18.74 71.46 3 0 12.80-999 ?-999 ?-999 ? O3 AGOL B 114 mLEU^B 7 -0.45 17.82 68.35 -1.35 17.39 68.24 -0.17 19.78 67.14 -1.37 20.02 67.03 0.32 18.34 67.25 0.09 17.58 65.96 3 0 13.87-999 ?-999 ?-999 ? O3 AGOL B 114 mLEU^B 8 0.75 20.75 67.16 1.69 20.41 67.20 0.86 22.84 65.84 2.01 22.64 65.41 0.38 22.16 67.11 1.01 22.88 68.29 3 0 13.42-999 ?-999 ?-999 ? O3 AGOL B 114 mVAL^B 9 -0.02 23.66 65.24 -0.92 23.67 65.67 0.20 25.92 64.49 -0.77 26.27 65.16 0.35 24.45 64.07 -0.50 24.13 62.82 3 0 15.67-999 ?-999 ?-999 ? O2 BGOL B 114 mLYS.B 10 1.16 26.75 64.11 1.89 26.35 63.57 0.08 28.92 63.66 -0.20 28.55 62.51 1.10 28.15 64.50 2.47 28.81 64.38 2 0 15.76-999 ?-999 ?-999 ? O2 BGOL B 114 mPRO.B 11 -0.46 30.00 64.23 -0.16 30.17 65.17 -0.85 31.45 62.29 0.36 31.62 62.15 -1.41 30.86 63.56 -1.64 31.99 64.58 3 0 19.04-999 ?-999 ?-999 ? O2 BGOL B 114 mALA.B 12 -1.76 31.74 61.37 -2.70 31.51 61.63 -0.73 33.67 60.36 -1.21 34.50 61.14 -1.43 32.34 60.11 -2.70 32.58 59.29 2 0 22.02-999 ?-999 ?-999 ? O2 BGOL B 114 mGLY.B 13 0.44 33.83 59.75 0.77 33.02 59.26 2.06 35.32 61.00 2.78 36.30 61.04 1.15 35.11 59.81-999.99-999.99-999.99 1 0 22.36-999 ?-999 ?-999 ? O2 BGOL B 114 mMETB 14 2.05 34.39 61.94 1.42 33.64 61.76 4.32 34.06 62.83 4.55 33.08 62.10 2.88 34.49 63.13 2.31 33.66 64.28 2 0 18.98-999 ?-999 ?-999 ? O2 BGOL B 114 mSER~B 15 5.28 34.77 63.41 4.95 35.51 63.99 7.11 33.27 64.03 6.52 32.97 65.07 6.70 34.48 63.20 7.55 35.70 63.58 2 0 17.66-999 ?-999 ?-999 ? O1 AGOL B 114 mASP~B 16 8.12 32.55 63.56 8.45 32.84 62.66 9.17 31.95 65.68 9.06 31.28 66.70 8.69 31.45 64.33 9.86 30.83 63.58 2 0 14.53-999 ?-999 ?-999 ? O2 BGOL B 114 mGLU~B 17 9.72 33.14 65.66 9.75 33.56 64.75 9.14 33.92 67.91 9.32 33.53 69.07 10.24 33.78 66.84 10.77 35.15 66.42 2 0 13.61-999 ?-999 ?-999 ? O1 AGOL B 114 mTHR~B 18 8.01 34.50 67.52 8.00 34.79 66.56 6.27 33.38 68.82 5.95 33.18 69.99 6.90 34.71 68.43 5.88 35.67 67.83 2 0 14.24-999 ?-999 ?-999 ? O1 AGOL B 114 mPHE~B 19 6.14 32.45 67.87 6.42 32.72 66.95 6.43 30.43 69.29 5.88 29.94 70.24 5.59 31.14 68.21 5.44 30.26 66.96 3 0 12.45-999 ?-999 ?-999 ? O2 BGOL B 114 mARG~B 20 7.75 30.40 69.15 8.08 30.85 68.33 8.48 30.41 71.53 8.43 29.73 72.56 8.61 29.75 70.16 10.06 29.78 69.68 2 0 9.16-999 ?-999 ?-999 ? O1 AGOL B 114 mALA~B 21 8.44 31.74 71.54 8.51 32.18 70.64 6.97 32.21 73.45 6.91 32.08 74.68 8.31 32.49 72.77 8.50 34.05 72.50 2 0 9.86-999 ?-999 ?-999 ? O1 AGOL B 114 mGLU~B 22 5.90 32.08 72.66 6.07 32.19 71.68 4.51 30.34 73.76 3.85 30.07 74.77 4.59 31.80 73.25 3.46 32.21 72.28 2 0 11.16-999 ?-999 ?-999 ? C2 BGOL B 114 mCYH~B 23 5.20 29.41 73.09 5.66 29.74 72.27 5.95 28.02 74.92 5.53 27.30 75.82 5.26 28.04 73.57 6.06 27.12 72.64 2 0 7.96-999 ?-999 ?-999 ? O3 AGOL B 114 mLEU~B 24 7.03 28.80 75.04 7.26 29.31 74.21 6.91 29.48 77.38 6.84 28.94 78.48 7.78 28.87 76.28 9.07 29.63 76.10 3 0 6.19-999 ?-999 ?-999 ? O1 BGOL B 114 mARG~B 25 6.23 30.58 77.08 6.43 30.95 76.18 4.23 30.13 78.45 3.93 29.97 79.62 5.28 31.17 78.04 4.63 32.41 77.46 2 0 9.17-999 ?-999 ?-999 ? O1 BGOL B 114 mHIS~B 26 3.72 29.38 77.49 4.08 29.58 76.58 3.28 27.31 78.71 2.63 26.89 79.65 2.71 28.35 77.75 2.23 27.69 76.46 3 0 8.67-999 ?-999 ?-999 ? O3 AGOL B 114 mTYR~B 27 4.52 26.91 78.47 4.94 27.30 77.65 5.33 26.56 80.76 5.01 25.91 81.74 5.19 25.97 79.35 6.56 25.57 78.79 3 0 -5.52-999 ?-999 ?-999 ? O3 AGOL B 114s mGLU~B 28 5.77 27.81 80.86 5.99 28.24 79.99 4.57 28.48 82.93 4.48 28.16 84.12 5.92 28.44 82.19 6.52 29.83 82.03 2 0 7.81-999 ?-999 ?-999 ? O1 BGOL B 114 mMETB 29 3.50 28.82 82.21 3.68 29.03 81.25 1.73 27.50 83.30 0.99 27.40 84.28 2.19 28.86 82.84 1.17 29.43 81.87 2 0 10.76-999 ?-999 ?-999 ? O3 AGOL B 114 mSER~B 30 2.16 26.44 82.63 2.83 26.64 81.91 1.93 24.67 84.38 1.17 23.89 84.93 1.68 25.09 82.95 2.27 24.04 81.99 2 0 9.34-999 ?-999 ?-999 ? O3 AGOL B 114 mHIS~B 31 2.99 25.19 85.00 3.51 25.84 84.45 2.29 25.22 87.40 2.33 24.75 88.53 3.33 24.80 86.37 4.67 25.39 86.81 3 0 10.64-999 ?-999 ?-999 ? O3 AGOL B 114 mASP.B 32 1.38 26.12 87.04 1.43 26.41 86.08 -1.04 26.14 87.70 -2.00 26.65 88.30 0.39 26.61 87.99 0.49 28.13 88.01 2 0 14.06-999 ?-999 ?-999 ? O3 AGOL B 114 mVAL.B 33 -1.18 25.15 86.83 -0.33 24.78 86.47 -2.96 23.46 87.31 -2.34 22.39 87.27 -2.51 24.65 86.46 -2.56 24.25 84.98 3 0 14.54-999 ?-999 ?-999 ? O3 AGOL B 114 mPRO.B 34 -4.06 23.63 88.07 -4.48 24.54 88.02 -4.85 21.27 88.09 -5.33 21.34 86.95 -4.56 22.55 88.88 -5.87 23.12 89.46 3 0 17.45-999 ?-999 ?-999 ? O3 AGOL B 114 mGLY.B 35 -4.54 20.13 88.68 -4.13 20.22 89.58 -3.78 18.36 87.04 -3.71 17.15 86.74 -4.80 18.84 88.06-999.99-999.99-999.99 1 0 17.40-999 ?-999 ?-999 ? O3 BGOL B 114 mLEU.B 36 -3.02 19.28 86.48 -3.21 20.21 86.79 -0.71 18.62 86.25 -0.20 19.44 86.99 -2.00 18.96 85.51 -1.76 20.16 84.59 3 0 13.67-999 ?-999 ?-999 ? O3 BGOL B 114 mHIS.B 37 -0.19 17.42 86.05 -0.70 16.85 85.40 2.31 17.48 86.03 3.27 17.85 86.71 1.03 16.98 86.71 1.05 15.45 86.77 3 0 12.81-999 ?-999 ?-999 ? O3 BGOL B 114 mLYS^B 38 2.31 17.49 84.70 1.44 17.22 84.28 3.02 18.24 82.54 2.01 17.73 82.05 3.47 17.87 83.94 4.45 16.69 83.91 2 0 9.06-999 ?-999 ?-999 ? O3 BGOL B 114 mTYR^B 39 3.75 19.16 81.93 4.47 19.54 82.51 4.85 19.69 79.87 5.86 20.00 80.50 3.52 19.57 80.56 2.80 20.90 80.49 3 0 6.43-999 ?-999 ?-999 ? O3 BGOL B 114 mGLU^B 40 4.86 19.41 78.58 3.98 19.11 78.21 5.67 20.03 76.40 4.62 19.65 75.89 6.07 19.54 77.78 6.82 18.23 77.71 2 0 -3.50-999 ?-999 ?-999 ? O3 BGOL B 114s mVAL^B 41 6.46 20.93 75.84 7.23 21.25 76.40 7.57 21.49 73.83 8.56 21.95 74.42 6.22 21.41 74.51 5.44 22.72 74.48 3 0 -4.06-999 ?-999 ?-999 ? O3 AGOL B 114s mARG^B 42 7.63 20.94 72.63 6.76 20.55 72.32 8.53 21.40 70.43 7.45 21.16 69.93 8.84 20.90 71.82 9.32 19.46 71.70 2 0 4.40-999 ?-999 ?-999 ? O2 AGOL B 114 mLEU^B 43 9.48 22.09 69.81 10.30 22.25 70.37 9.70 21.43 67.52 10.50 20.59 67.89 9.34 22.57 68.45 10.34 23.67 68.18 3 0 7.26-999 ?-999 ?-999 ? O2 AGOL B 114 mVAL^B 44 9.12 21.41 66.33 8.41 22.11 66.19 10.59 21.13 64.50 10.35 22.16 63.88 9.49 20.45 65.32 8.31 20.04 64.43 3 0 10.43-999 ?-999 ?-999 ? O2 AGOL B 114 mALA^B 45 11.79 20.56 64.54 11.82 19.72 65.08 12.99 20.64 62.44 13.29 21.39 61.53 12.95 21.14 63.86 14.23 20.76 64.58 2 0 11.87-999 ?-999 ?-999 ? O2 AGOL B 114 mGLU^B 46 12.68 19.36 62.28 12.48 18.87 63.13 11.45 17.78 60.92 11.15 17.08 61.90 12.65 18.73 60.99 13.94 17.97 60.76 2 0 15.01-999 ?-999 ?-999 ? O2 AGOL B 114 mGLN.B 47 10.76 17.80 59.78 11.11 18.45 59.11 9.96 15.84 58.57 11.01 15.92 57.95 9.60 16.93 59.55 8.43 17.74 58.99 2 0 16.82-999 ?-999 ?-999 ? O2 AGOL B 114 mPRO.B 48 9.10 14.80 58.46 8.32 14.83 59.08 8.85 14.10 56.07 8.70 15.29 55.74 9.33 13.74 57.49 8.51 12.58 58.05 3 0 19.92-999 ?-999 ?-999 ? O2 AGOL B 114 mHIS.B 60 2.28 20.39 57.71 1.56 19.99 57.15 2.93 21.19 60.01 1.99 21.92 60.28 3.34 20.98 58.53 3.78 22.32 57.96 3 0 18.63-999 ?-999 ?-999 ? O2 AGOL B 114 mVAL.B 61 3.66 20.56 60.92 4.39 20.01 60.51 4.55 21.51 62.90 5.70 21.31 62.54 3.45 20.64 62.36 3.55 19.26 63.01 3 0 15.20-999 ?-999 ?-999 ? O2 AGOL B 114 mASP.B 62 4.22 22.48 63.74 3.24 22.52 63.96 5.71 23.02 65.68 6.84 23.34 66.06 5.23 23.40 64.29 4.69 24.83 64.29 2 0 12.65-999 ?-999 ?-999 ? O2 BGOL B 114 mALA^B 63 4.86 22.34 66.44 3.97 22.17 66.04 4.47 20.75 68.24 3.37 20.50 67.73 5.28 21.90 67.77 5.16 23.05 68.78 2 0 9.59-999 ?-999 ?-999 ? O2 AGOL B 114 mILE^B 64 5.03 20.05 69.21 5.94 20.37 69.47 4.22 19.24 71.32 5.20 19.53 71.97 4.36 18.93 69.84 5.14 17.62 69.62 3 0 9.22-999 ?-999 ?-999 ? O2 AGOL B 114 mGLY^B 65 3.00 19.20 71.82 2.29 19.00 71.15 2.25 18.14 73.89 1.63 17.28 73.23 2.73 19.42 73.25-999.99-999.99-999.99 1 0 7.90-999 ?-999 ?-999 ? O3 AGOL B 114 mGLU^B 66 2.54 17.97 75.18 3.07 18.70 75.60 1.72 17.08 77.34 2.46 17.75 78.06 2.09 16.78 75.88 3.14 15.69 75.80 2 0 8.54-999 ?-999 ?-999 ? O3 BGOL B 114 mCYH^B 67 0.54 16.58 77.75 0.04 16.11 77.02 -0.03 15.39 79.87 -0.41 14.36 79.30 0.03 16.72 79.11 -1.39 17.26 79.06 2 0 10.22-999 ?-999 ?-999 ? O3 BGOL B 114 mTRP^B 68 0.35 15.42 81.14 0.69 16.31 81.42 -0.65 14.58 83.19 -0.56 15.65 83.77 0.28 14.25 82.03 1.62 13.94 82.68 3 0 12.12-999 ?-999 ?-999 ? O3 BGOL B 114 mPHE^B 69 -1.53 13.65 83.53 -1.48 12.84 82.94 -2.32 12.50 85.46 -2.31 11.43 84.87 -2.46 13.77 84.66 -3.90 13.90 84.17 3 0 15.45-999 ?-999 ?-999 ? O3 BGOL B 114 mLYS.B 70 -2.20 12.60 86.78 -2.28 13.54 87.13 -3.09 10.36 87.56 -2.82 9.15 87.63 -1.97 11.40 87.62 -1.71 11.78 89.09 2 0 16.08-999 ?-999 ?-999 ? O2 GOL A 115 mASP~B 71 -4.33 10.82 87.44 -4.37 11.82 87.38 -6.73 10.71 86.90 -6.65 11.91 86.61 -5.50 9.95 87.39 -5.76 9.33 88.77 2 0 16.83-999 ?-999 ?-999 ? O2 GOL A 115 mASP~B 72 -7.86 10.01 86.81 -7.75 9.05 87.05 -9.55 11.79 87.22 -10.07 12.75 86.67 -9.13 10.59 86.38 -10.25 9.55 86.42 2 0 18.87-999 ?-999 ?-999 ? O2 GOL A 115 mALA~B 73 -9.35 11.72 88.53 -8.91 10.87 88.83 -8.96 14.07 89.15 -9.53 15.15 89.13 -9.75 12.81 89.45 -9.58 12.39 90.91 2 0 22.10-999 ?-999 ?-999 ? O2 GOL A 115 mALA~B 74 -7.66 13.92 88.91 -7.32 12.99 88.98 -7.29 15.67 87.25 -7.35 16.90 87.14 -6.80 15.03 88.56 -5.34 14.59 88.44 2 0 20.19-999 ?-999 ?-999 ? O3 BGOL B 114 mTYR~B 75 -7.63 14.83 86.28 -7.50 13.86 86.49 -9.50 16.02 85.22 -9.78 17.04 84.58 -8.15 15.32 85.01 -8.25 14.19 83.97 3 0 19.58-999 ?-999 ?-999 ? O3 BGOL B 114 mALA~B 76 -10.31 15.50 86.14 -9.96 14.66 86.56 -11.35 17.50 87.11 -12.05 18.47 86.78 -11.59 16.12 86.49 -12.40 15.23 87.44 2 0 22.97-999 ?-999 ?-999 ? O3 BGOL B 114 mTHR~B 77 -10.35 17.59 87.99 -9.87 16.73 88.15 -9.57 19.88 87.60 -10.06 21.01 87.57 -10.01 18.85 88.65 -8.91 18.63 89.70 2 0 22.01-999 ?-999 ?-999 ? O3 AGOL B 114 mTYR~B 78 -8.67 19.46 86.73 -8.35 18.53 86.91 -9.30 20.75 84.71 -9.33 21.93 84.38 -8.19 20.25 85.61 -7.27 19.36 84.82 3 0 18.83-999 ?-999 ?-999 ? O3 AGOL B 114 mMETB 79 -10.20 19.87 84.30 -10.05 18.94 84.63 -12.24 21.27 84.15 -12.80 22.14 83.49 -11.31 20.27 83.46 -12.10 19.04 82.96 2 0 20.97-999 ?-999 ?-999 ? O3 AGOL B 114 mALA~B 80 -12.40 21.17 85.47 -11.87 20.43 85.90 -12.61 23.41 86.57 -13.28 24.32 87.04 -13.28 22.08 86.19 -13.85 21.40 87.46 2 0 23.64-999 ?-999 ?-999 ? O3 AGOL B 114 mSER~B 81 -11.31 23.54 86.35 -10.90 22.75 85.89 -10.65 25.96 85.85 -10.41 25.88 84.64 -10.56 24.73 86.75 -9.07 24.35 86.85 2 0 21.52-999 ?-999 ?-999 ? O3 AGOL B 114 mASP~B 82 -10.92 27.12 86.46 -11.13 27.02 87.43 -9.49 28.77 85.35 -9.28 29.48 84.37 -10.90 28.41 85.76 -11.44 29.55 86.63 2 0 22.18-999 ?-999 ?-999 ? O3 AGOL B 114 mILE~B 83 -8.51 28.28 86.11 -8.82 27.74 86.90 -6.75 27.79 84.54 -6.07 28.33 83.68 -7.10 28.53 85.82 -6.20 28.11 86.99 3 0 18.96-999 ?-999 ?-999 ? O3 AGOL B 114 mARG~B 84 -7.19 26.54 84.43 -7.66 26.17 85.23 -7.66 26.55 82.03 -7.08 26.67 80.97 -6.99 25.81 83.20 -7.52 24.38 83.26 2 0 17.10-999 ?-999 ?-999 ? O3 AGOL B 114 mLYS~B 85 -8.89 27.02 82.21 -9.27 26.82 83.11 -8.74 28.95 80.66 -8.62 29.18 79.45 -9.57 27.75 81.15 -11.00 28.16 81.59 2 0 19.49-999 ?-999 ?-999 ? O3 AGOL B 114 mALA~B 86 -8.13 29.70 81.59 -8.33 29.42 82.53 -6.02 30.35 80.46 -5.52 31.04 79.57 -7.24 30.82 81.23 -6.80 31.60 82.48 2 0 18.56-999 ?-999 ?-999 ? O3 AGOL B 114 mTRP~B 87 -5.50 29.19 80.85 -5.97 28.77 81.62 -4.74 28.32 78.74 -4.02 28.64 77.82 -4.34 28.61 80.17 -3.89 27.35 80.91 3 0 14.83-999 ?-999 ?-999 ? O3 AGOL B 114 mPHE~B 88 -5.89 27.70 78.55 -6.36 27.44 79.40 -6.63 28.74 76.44 -6.35 28.78 75.25 -6.43 27.43 77.22 -7.74 26.64 77.32 3 0 16.08-999 ?-999 ?-999 ? O3 AGOL B 114 mGLU~B 89 -7.14 29.80 77.07 -7.42 29.64 78.01 -5.85 31.51 75.87 -5.74 32.03 74.76 -7.24 31.07 76.36 -7.88 32.18 77.22 2 0 18.36-999 ?-999 ?-999 ? O3 AGOL B 114 mHIS~B 90 -4.81 31.31 76.67 -5.01 30.92 77.57 -3.13 30.79 74.97 -2.61 31.28 73.99 -3.48 31.65 76.19 -2.40 31.49 77.25 3 0 15.55-999 ?-999 ?-999 ? O3 AGOL B 114 mGLY~B 91 -3.41 29.50 75.04 -3.75 29.21 75.93 -3.81 29.16 72.62 -3.20 29.05 71.56 -3.22 28.60 73.91-999.99-999.99-999.99 1 0 14.09-999 ?-999 ?-999 ? O3 AGOL B 114 mLYS~B 92 -4.99 29.78 72.69 -5.40 29.80 73.60 -4.76 31.46 70.89 -4.91 31.78 69.72 -5.61 30.35 71.49 -7.00 30.93 71.79 2 0 17.64-999 ?-999 ?-999 ? O3 AGOL B 114 mTHR~B 93 -3.87 32.05 71.68 -3.88 31.71 72.62 -1.92 32.61 70.19 -1.60 33.33 69.23 -2.97 33.11 71.20 -2.21 33.81 72.37 2 0 17.28-999 ?-999 ?-999 ? O3 AGOL B 114 mPHE~B 94 -1.40 31.41 70.38 -1.81 30.89 71.13 -0.56 29.56 68.84 0.33 29.06 68.18 -0.32 30.92 69.53 0.98 30.84 70.34 3 0 14.98-999 ?-999 ?-999 ? O3 AGOL B 114 mILE~B 95 -1.75 28.97 68.99 -2.38 29.47 69.59 -3.20 27.97 67.32 -4.32 28.28 67.71 -2.07 27.69 68.33 -2.52 26.61 69.33 3 0 15.30-999 ?-999 ?-999 ? O3 AGOL B 114 mGLY.B 96 -2.87 27.93 66.03 -1.90 27.77 65.86 -4.69 26.86 64.76 -5.92 26.92 64.58 -3.86 28.13 64.96-999.99-999.99-999.99 1 0 18.83-999 ?-999 ?-999 ? O3 AGOL B 114 mGLN^B 97 -4.01 25.71 64.75 -3.02 25.80 64.83 -4.03 23.41 65.53 -2.84 23.52 65.83 -4.69 24.43 64.61 -4.66 23.90 63.18 2 0 18.83-999 ?-999 ?-999 ? O3 AGOL B 114 mLEU^B 98 -4.78 22.38 65.88 -5.66 22.35 65.41 -4.98 20.01 66.59 -6.12 19.90 66.12 -4.37 21.40 66.87 -4.85 21.95 68.20 3 0 16.97-999 ?-999 ?-999 ? O3 AGOL B 114 mLYS^B 99 -4.20 18.96 66.84 -3.28 19.21 67.13 -4.34 16.90 68.01 -3.18 16.75 68.34 -4.67 17.57 66.69 -3.97 16.88 65.52 2 0 17.88-999 ?-999 ?-999 ? O3 AGOL B 114 mPRO^B 100 -5.36 16.56 68.81 -6.27 16.76 68.45 -5.23 14.40 70.02 -5.97 13.85 69.20 -5.12 15.94 70.09 -6.25 16.54 70.95 3 0 16.94-999 ?-999 ?-999 ? O3 AGOL B 114 mPHE^B 101 -4.49 13.71 70.88 -3.93 14.29 71.48 -4.42 11.81 72.37 -3.63 12.38 73.14 -4.49 12.25 70.94 -3.20 11.66 70.33 3 0 14.64-999 ?-999 ?-999 ? O2 GOL A 115 mARG^B 102 -5.18 10.80 72.75 -5.82 10.48 72.06 -4.17 8.99 73.82 -4.45 8.22 72.90 -5.07 10.20 74.06 -6.45 9.76 74.54 2 0 12.73-999 ?-999 ?-999 ? O2 GOL A 115 mTHR^B 103 -3.13 8.80 74.61 -3.01 9.48 75.34 -2.43 6.62 75.46 -3.01 6.90 76.50 -2.26 7.65 74.38 -0.78 8.08 74.27 2 0 8.94-999 ?-999 ?-999 ? O2 GOL A 115 mALA^B 104 -2.00 5.40 75.17 -1.62 5.29 74.25 -0.78 3.55 76.02 -0.10 3.62 74.95 -2.07 4.32 76.12 -3.28 3.38 75.81 2 0 6.75-999 ?-999 ?-999 ? O2 GOL A 115 mPRO^B 105 -0.42 2.81 77.10 -0.98 2.90 77.93 0.47 0.71 76.17 -0.68 0.20 76.16 0.75 1.93 77.00 0.99 1.51 78.46 3 0 -3.49-999 ?-999 ?-999 ? O2 GOL A 115s mVAL.B 106 1.50 0.15 75.53 2.36 0.64 75.63 1.31 -2.35 75.61 1.05 -3.46 75.12 1.31 -1.09 74.75 2.37 -1.22 73.65 3 0 -3.78-999 ?-999 ?-999 ? O3 GOL A 115s mALA.B 107 1.60 -2.21 76.90 1.83 -1.28 77.18 0.28 -3.28 78.58 -0.50 -4.28 78.53 1.58 -3.35 77.81 2.77 -3.32 78.75 2 0 -3.56-999 ?-999 ?-999 ? O3 GOL A 115s