HEADER UNKNOWN FUNCTION 23-NOV-09 3KSP COMPND CALCIUM/CALMODULIN-DEPENDENT KINASE II ASSOCIATION COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: EXIGUOBACTERIUM SIBIRICUM 255-15; SOURCE 3 ORGANISM_TAXID: 262543; SOURCE 4 STRAIN: DSM 17290 / JCM 13490 / 255-15; SOURCE 5 GENE: EXIG_1688; 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 1 8 HET MSE A 22 8 HET MSE A 29 8 HET MSE A 72 8 HET MSE A 97 13 HET NHE A 129 13 HET EDO A 130 4 SITE 1 AC1 8 GLY A 0 MSE A 1 ASP A 41 GLY A 42 SITE 1 AC2 3 TYR A 52 GLN A 67 ASP A 89 mGLY.A 0 -25.37 21.30 81.75 -25.49 21.50 82.73 -24.11 21.96 79.85 -23.48 21.70 78.80 -25.19 21.02 80.34-999.99-999.99-999.99 1 0 -37.47-999 ?-999 ?-999 ? C2 EDO A 130s mMETA 1 -23.90 23.05 80.60 -24.43 23.06 81.44 -21.48 23.67 80.25 -20.98 23.34 81.31 -22.95 24.12 80.19 -23.16 25.36 81.06 2 0 -34.60-999 ?-999 ?-999 ? C2 EDO A 130s mGLU.A 2 -20.80 23.65 79.11 -21.29 24.05 78.33 -18.57 24.01 78.18 -19.09 24.75 77.34 -19.46 23.09 79.00 -19.49 21.73 78.31 2 0 31.45-999 ?-999 ?-999 ? C2 EDO A 130 mPRO.A 3 -17.23 23.96 78.43 -16.97 23.37 79.20 -16.48 24.50 76.15 -16.72 23.36 75.74 -16.25 24.70 77.65 -14.91 24.05 78.07 3 0 27.67-999 ?-999 ?-999 ? C2 EDO A 130 mSER~A 4 -16.45 25.57 75.36 -16.28 26.43 75.84 -15.49 24.72 73.28 -14.35 25.18 73.39 -16.65 25.48 73.91 -16.70 26.87 73.28 2 0 26.08-999 ?-999 ?-999 ? C2 EDO A 130 mALA~A 5 -15.77 23.58 72.64 -16.74 23.32 72.70 -14.07 23.64 70.80 -12.87 23.48 70.52 -14.74 22.80 71.92 -15.31 21.49 71.33 2 0 24.67-999 ?-999 ?-999 ? O2 EDO A 130 mLYS~A 6 -14.83 24.55 70.20 -15.78 24.57 70.50 -13.21 26.36 69.79 -12.14 26.52 69.19 -14.28 25.44 69.19 -15.40 26.26 68.52 2 0 22.46-999 ?-999 ?-999 ? C2 EDO A 130 mHIS~A 7 -13.48 26.95 70.96 -14.35 26.69 71.37 -11.32 27.16 72.12 -10.20 27.62 71.98 -12.53 27.91 71.56 -13.18 28.83 72.61 3 0 20.88-999 ?-999 ?-999 ? C2 EDO A 130 mLEU~A 8 -11.54 25.97 72.69 -12.51 25.72 72.73 -9.48 24.70 72.08 -8.26 24.69 72.28 -10.44 25.13 73.20 -10.95 23.84 73.88 3 0 20.71-999 ?-999 ?-999 ? C2 EDO A 130 mGLN~A 9 -10.02 24.31 70.93 -11.02 24.38 70.89 -8.32 24.91 69.23 -7.21 24.62 68.78 -9.19 23.81 69.82 -10.04 23.19 68.72 2 0 18.85-999 ?-999 ?-999 ? O2 EDO A 130 mLEU~A 10 -8.79 26.15 69.26 -9.75 26.24 69.52 -6.78 27.39 69.94 -5.63 27.51 69.52 -7.93 27.27 68.92 -8.71 28.59 68.78 3 0 16.08-999 ?-999 ?-999 ? C2 EDO A 130 mGLN~A 11 -7.04 27.34 71.25 -8.02 27.27 71.46 -4.90 26.33 72.00 -3.69 26.60 72.08 -5.97 27.39 72.28 -6.49 27.12 73.71 2 0 15.92-999 ?-999 ?-999 ? C2 EDO A 130 mTHR~A 12 -5.36 25.12 71.68 -6.36 25.07 71.68 -3.61 24.21 70.13 -2.42 23.86 70.15 -4.49 23.98 71.37 -5.30 22.67 71.20 2 0 15.94-999 ?-999 ?-999 ? O2 EDO A 130 mLEU~A 13 -4.18 24.78 69.07 -5.16 24.96 69.17 -2.34 26.18 68.14 -1.21 26.03 67.66 -3.41 25.11 67.86 -4.34 25.54 66.71 3 0 12.93-999 ?-999 ?-999 ? O2 EDO A 130 mLEU~A 14 -2.68 27.23 68.90 -3.64 27.25 69.18 -0.53 27.68 70.12 0.59 28.17 70.03 -1.69 28.25 69.29 -2.33 29.37 70.08 3 0 10.81-999 ?-999 ?-999 ? C2 EDO A 130 mSER~A 15 -0.79 26.66 70.92 -1.77 26.46 71.00 1.10 25.00 70.75 2.31 24.92 70.92 0.26 25.90 71.62 -0.37 24.97 72.66 2 0 12.32-999 ?-999 ?-999 ? C2 EDO A 130 mGLU~A 16 0.43 24.22 69.91 -0.57 24.35 69.94 1.98 24.01 68.04 3.09 23.55 67.73 1.10 23.27 69.03 0.09 22.42 68.26 2 0 11.98-999 ?-999 ?-999 ? O2 EDO A 130 mARG~A 17 1.50 25.16 67.55 0.57 25.38 67.85 3.57 26.50 67.28 4.63 26.55 66.62 2.28 25.99 66.65 1.47 27.21 66.21 2 0 8.25-999 ?-999 ?-999 ? O2 EDO A 130 mHIS~A 18 3.48 26.92 68.54 2.56 26.87 68.92 5.67 26.31 69.48 6.86 26.49 69.16 4.63 27.42 69.27 4.18 27.97 70.60 3 0 8.16-999 ?-999 ?-999 ? O2 EDO A 130 mALA~A 19 5.22 25.17 70.02 4.27 25.21 70.33 6.75 23.68 68.79 7.96 23.42 68.77 6.06 23.99 70.13 5.24 22.77 70.61 2 0 10.97-999 ?-999 ?-999 ? O2 EDO A 130 mTYR~A 20 6.00 23.74 67.68 5.06 24.05 67.82 7.59 24.39 65.87 8.57 24.01 65.22 6.56 23.37 66.36 5.47 23.13 65.28 3 0 9.47-999 ?-999 ?-999 ? O2 EDO A 130 mLEU~A 21 7.39 25.67 66.22 6.55 25.80 66.73 9.66 26.65 66.65 10.76 26.71 66.04 8.33 26.76 65.87 7.67 28.10 66.15 3 0 6.56-999 ?-999 ?-999 ? O2 EDO A 130 mMETA 22 9.55 26.49 67.98 8.61 26.55 68.32 11.53 25.05 68.35 12.78 25.07 68.35 10.72 26.23 68.84 10.30 25.92 70.28 2 0 9.59-999 ?-999 ?-999 ? O2 EDO A 130 mGLU~A 23 10.81 24.01 67.94 9.84 24.20 67.88 11.85 22.58 66.16 12.66 21.73 65.83 11.42 22.70 67.63 10.39 21.63 67.98 2 0 11.82-999 ?-999 ?-999 ? O2 EDO A 130 mGLY~A 24 11.32 23.43 65.29 10.73 24.13 65.70 10.90 22.14 63.22 11.46 21.48 62.36 11.59 23.34 63.85-999.99-999.99-999.99 1 0 10.37-999 ?-999 ?-999 ? O2 EDO A 130 mASN~A 25 9.68 21.85 63.65 9.33 22.51 64.32 8.14 21.07 61.91 6.99 21.52 61.97 8.91 20.69 63.19 7.98 20.22 64.33 2 0 11.77-999 ?-999 ?-999 ? O2 EDO A 130 mARG~A 26 8.79 20.90 60.76 9.71 20.50 60.88 6.96 20.44 59.10 6.01 21.00 58.58 8.21 21.26 59.46 9.24 21.11 58.33 2 0 11.55-999 ?-999 ?-999 ? O2 EDO A 130 mGLU~A 27 6.99 19.12 59.32 7.84 18.79 59.74 4.62 18.70 59.79 3.56 18.96 59.22 5.85 18.25 58.97 6.18 16.75 59.14 2 0 14.40-999 ?-999 ?-999 ? O2 EDO A 130 mALA~A 28 4.78 18.84 61.11 5.70 18.67 61.45 3.16 20.64 61.72 1.96 20.89 61.76 3.66 19.20 61.98 4.02 19.00 63.46 2 0 13.20-999 ?-999 ?-999 ? O2 EDO A 130 mMETA 29 4.08 21.57 61.44 5.02 21.24 61.44 2.90 23.10 59.85 1.87 23.76 59.85 3.70 22.97 61.15 4.93 23.91 61.15 2 0 9.64-999 ?-999 ?-999 ? O2 EDO A 130 mHIS~A 30 3.37 22.48 58.75 4.28 22.08 58.89 1.11 21.99 57.70 0.19 22.50 57.04 2.59 22.42 57.48 3.24 21.43 56.47 3 0 11.64-999 ?-999 ?-999 ? O2 EDO A 130 mGLN~A 31 0.89 21.05 58.61 1.71 20.74 59.10 -1.35 21.57 59.45 -2.56 21.49 59.25 -0.45 20.51 58.86 -0.45 19.26 59.77 2 0 13.95-999 ?-999 ?-999 ? O2 EDO A 130 mLEU~A 32 -0.78 22.53 60.18 0.20 22.43 60.31 -1.99 24.70 59.69 -2.93 25.45 59.94 -1.58 23.64 60.73 -0.86 24.35 61.88 3 0 11.70-999 ?-999 ?-999 ? O2 EDO A 130 mLEU^A 33 -1.27 24.77 58.56 -0.65 24.01 58.43 -2.59 25.74 56.60 -2.78 24.68 56.05 -1.42 25.90 57.59 -0.14 26.13 56.81 3 0 11.13-999 ?-999 ?-999 ? O2 EDO A 130 mSER^A 34 -3.37 26.80 56.38 -3.15 27.61 56.93 -3.84 26.66 54.02 -2.69 27.04 53.85 -4.46 26.73 55.41 -5.34 27.96 55.50 2 0 14.04-999 ?-999 ?-999 ? O2 EDO A 130 mSER^A 35 -4.59 26.19 53.04 -5.55 26.07 53.29 -3.66 27.15 50.93 -2.79 27.09 50.06 -4.03 25.88 51.72 -4.96 24.93 50.92 2 0 16.32-999 ?-999 ?-999 ? O2 EDO A 130 mASP^A 36 -4.30 28.28 51.26 -5.07 28.12 51.88 -3.16 30.46 51.79 -3.21 31.69 51.75 -3.92 29.61 50.74 -5.18 30.37 50.28 2 0 15.93-999 ?-999 ?-999 ? O2 EDO A 130 mPHE^A 37 -2.46 29.81 52.71 -2.50 28.81 52.62 -0.83 31.60 53.20 -0.22 31.45 52.14 -1.72 30.50 53.76 -0.87 29.49 54.56 3 0 12.11-999 ?-999 ?-999 ? O2 EDO A 130 mSER^A 38 -0.78 32.74 53.90 -1.53 32.86 54.55 0.74 34.42 54.95 -0.01 34.56 55.90 0.30 33.70 53.69 -0.03 34.69 52.59 2 0 10.96-999 ?-999 ?-999 ? O2 EDO A 130 mPHE^A 39 2.01 34.83 54.93 2.45 34.71 54.04 3.44 36.64 55.56 4.25 36.56 54.61 2.70 35.39 56.06 3.68 34.33 56.59 3 0 8.25-999 ?-999 ?-999 ? O2 EDO A 130 mILE^A 40 3.16 37.78 56.18 2.43 37.70 56.86 4.82 39.40 57.03 4.39 39.58 58.16 3.86 39.03 55.88 2.87 40.16 55.60 3 0 7.92-999 ?-999 ?-999 ? O1 NHE A 129 mASP.A 41 6.12 39.48 56.75 6.36 39.27 55.80 7.11 41.35 57.96 6.47 42.07 57.23 7.09 39.83 57.77 8.50 39.24 57.48 2 0 -4.10-999 ?-999 ?-999 ? O1 NHE A 129s mGLY.A 42 7.88 41.82 58.94 8.41 41.12 59.42 8.53 44.17 58.28 8.48 45.36 58.53 7.94 43.23 59.30-999.99-999.99-999.99 1 0 -3.46-999 ?-999 ?-999 ? O2 NHE A 129s mGLN.A 43 9.13 43.66 57.19 9.26 42.67 57.25 8.47 44.47 54.93 8.64 45.10 53.88 9.53 44.48 56.01 10.79 43.94 55.31 2 0 -4.65-999 ?-999 ?-999 ? O2 NHE A 129s mGLY.A 44 7.39 43.70 55.14 7.38 43.25 56.04 6.56 42.48 53.07 5.84 42.43 52.08 6.33 43.54 54.13-999.99-999.99-999.99 1 0 7.72-999 ?-999 ?-999 ? O2 NHE A 129 mARG.A 45 7.56 41.63 53.26 8.14 41.84 54.05 6.75 39.37 52.65 6.52 38.96 53.79 7.77 40.50 52.38 9.19 39.98 52.57 2 0 7.61-999 ?-999 ?-999 ? N NHE A 129 mGLN^A 46 6.17 38.86 51.56 6.51 39.27 50.72 5.70 36.41 51.34 6.37 36.14 50.35 5.15 37.83 51.57 4.11 38.16 50.49 2 0 9.39-999 ?-999 ?-999 ? C6' NHE A 129 mPHE^A 47 5.35 35.51 52.25 4.81 35.90 52.99 4.43 33.25 51.98 3.40 33.54 52.57 5.70 34.10 52.18 6.41 33.68 53.48 3 0 8.82-999 ?-999 ?-999 ? C6' NHE A 129 mASP~A 48 4.53 32.20 51.16 5.35 32.20 50.60 3.85 30.06 52.15 4.83 30.19 52.87 3.50 31.15 51.11 3.29 30.60 49.69 2 0 12.02-999 ?-999 ?-999 ? O2 EDO A 130 mALA~A 49 3.02 29.02 52.27 2.18 29.12 51.75 4.82 27.41 52.94 5.62 27.50 53.87 3.34 27.85 53.12 2.38 26.67 52.80 2 0 10.96-999 ?-999 ?-999 ? O2 EDO A 130 mGLU~A 50 5.17 26.99 51.72 4.46 27.07 51.03 7.67 27.39 51.87 8.61 26.96 52.54 6.51 26.44 51.47 6.66 25.96 50.01 2 0 12.68-999 ?-999 ?-999 ? O2 EDO A 130 mTHR~A 51 7.62 28.67 51.48 6.79 28.92 50.99 8.74 30.06 53.24 9.80 30.34 53.82 8.75 29.58 51.76 8.84 30.81 50.75 2 0 9.13-999 ?-999 ?-999 ? C5' NHE A 129 mTYR~A 52 7.56 30.11 53.87 6.77 29.92 53.28 8.22 29.37 56.05 9.10 29.68 56.86 7.46 30.44 55.30 6.01 30.50 55.81 3 0 -7.79-999 ?-999 ?-999 ? O2 EDO A 130s mLEU~A 53 7.90 28.11 55.74 7.20 28.03 55.03 10.05 26.93 56.18 10.80 26.66 57.13 8.52 26.96 56.39 7.86 25.65 55.92 3 0 8.56-999 ?-999 ?-999 ? O2 EDO A 130 mASP~A 54 10.51 27.24 54.97 9.78 27.43 54.30 12.71 28.31 55.52 13.85 28.08 55.88 11.95 27.30 54.66 12.21 27.70 53.20 2 0 8.53-999 ?-999 ?-999 ? C4' NHE A 129 mHIS~A 55 12.08 29.44 55.82 11.11 29.44 55.58 12.62 30.61 57.98 13.55 30.99 58.70 12.77 30.58 56.45 12.29 31.89 55.81 3 0 4.77-999 ?-999 ?-999 ? C4' NHE A 129 mTYR~A 56 11.47 30.14 58.47 10.86 29.75 57.78 11.11 28.83 60.58 11.22 28.74 61.80 11.16 30.21 59.88 9.84 30.95 60.05 3 0 -5.57-999 ?-999 ?-999 ? C3' NHE A 129s mVAL~A 57 10.97 27.75 59.81 11.01 27.93 58.83 11.60 25.32 59.72 11.08 24.27 59.31 10.76 26.42 60.40 9.24 26.04 60.35 3 0 7.70-999 ?-999 ?-999 ? O2 EDO A 130 mASP.A 58 12.91 25.54 59.60 13.19 26.45 59.90 15.06 24.64 59.95 15.76 25.65 59.86 13.82 24.52 59.08 14.12 24.77 57.58 2 0 10.39-999 ?-999 ?-999 ? C4' NHE A 129 mPRO.A 59 15.34 23.63 60.80 14.78 22.81 60.72 17.87 23.80 61.24 18.80 23.95 62.02 16.42 23.79 61.78 16.22 22.61 62.74 3 0 11.87-999 ?-999 ?-999 ? C4' NHE A 129 mASP.A 60 18.06 23.63 59.93 17.23 23.39 59.42 19.69 25.26 58.96 20.85 25.57 58.63 19.38 23.80 59.32 19.52 22.93 58.07 2 0 12.13-999 ?-999 ?-999 ? C4' NHE A 129 mGLN.A 61 18.67 26.13 58.99 17.80 25.69 59.23 18.56 28.43 59.97 19.30 29.38 60.22 18.81 27.57 58.73 17.80 28.05 57.66 2 0 8.47-999 ?-999 ?-999 ? C4' NHE A 129 mILE^A 62 17.47 28.13 60.69 17.00 27.31 60.37 16.88 28.00 63.08 16.36 26.90 62.98 17.02 28.91 61.85 15.66 29.63 61.54 3 0 7.58-999 ?-999 ?-999 ? C4' NHE A 129 mGLN^A 63 17.37 28.48 64.22 17.83 29.36 64.13 16.64 28.75 66.51 17.30 29.68 66.94 17.24 27.77 65.50 18.60 27.26 66.02 2 0 10.41-999 ?-999 ?-999 ? C3' NHE A 129 mTRP^A 64 15.40 28.51 66.89 15.00 27.69 66.48 15.06 29.10 69.29 15.05 27.95 69.70 14.68 29.39 67.84 13.17 29.18 67.69 3 0 9.96-999 ?-999 ?-999 ? C1 EDO A 130 mSER^A 65 15.34 30.13 70.08 15.46 31.00 69.61 14.15 30.41 72.26 13.81 29.92 73.34 15.44 29.96 71.53 16.71 30.65 72.07 2 0 12.23-999 ?-999 ?-999 ? O1 EDO A 130 mASN^A 66 13.40 31.33 71.66 13.74 31.67 70.78 11.27 32.67 71.44 11.75 33.38 70.57 12.17 31.78 72.31 12.53 32.52 73.60 2 0 10.04-999 ?-999 ?-999 ? O1 EDO A 130 mGLN^A 67 9.96 32.61 71.68 9.68 31.77 72.15 8.21 34.00 72.51 7.32 33.24 72.86 9.03 33.67 71.28 8.12 33.20 70.15 2 0 -7.30-999 ?-999 ?-999 ? O1 EDO A 130s mILE^A 68 8.53 35.10 73.19 9.31 35.59 72.81 6.54 36.30 73.95 6.64 37.31 73.29 7.78 35.53 74.37 8.64 36.40 75.33 3 0 9.95-999 ?-999 ?-999 ? O1 EDO A 130 mSER^A 69 5.37 35.78 74.32 5.45 34.87 74.71 3.89 37.47 75.30 3.45 37.07 76.37 4.10 36.49 74.16 2.95 35.49 74.14 2 0 10.20-999 ?-999 ?-999 ? O1 EDO A 130 mGLU^A 70 4.18 38.74 75.08 4.56 38.90 74.16 2.49 40.10 76.33 2.09 40.56 77.39 3.96 39.80 76.08 4.63 41.11 75.64 2 0 12.84-999 ?-999 ?-999 ? O1 EDO A 130 mSER^A 71 1.66 39.81 75.34 2.02 39.19 74.65 -0.43 39.78 74.15 0.17 39.50 73.10 0.34 40.40 75.31 0.49 41.91 75.11 2 0 13.73-999 ?-999 ?-999 ? O1 EDO A 130 mMETA 72 -1.75 39.58 74.35 -2.08 39.92 75.23 -4.14 39.22 73.54 -4.66 39.26 74.64 -2.62 38.94 73.36 -2.36 37.43 73.37 2 0 13.63-999 ?-999 ?-999 ? O1 EDO A 130 mVAL^A 73 -4.82 39.40 72.42 -4.23 39.47 71.61 -6.73 38.47 71.29 -6.22 38.45 70.17 -6.26 39.49 72.35 -6.73 40.95 72.00 3 0 16.02-999 ?-999 ?-999 ? O1 EDO A 130 mVAL^A 74 -7.68 37.63 71.65 -7.93 37.72 72.61 -9.81 37.04 70.59 -10.50 37.31 71.57 -8.32 36.67 70.76 -8.18 35.24 71.36 3 0 16.35-999 ?-999 ?-999 ? C2 EDO A 130 mGLU^A 75 -10.29 37.12 69.35 -9.59 37.07 68.65 -12.14 36.16 68.09 -11.63 36.08 66.95 -11.72 37.25 69.07 -12.04 38.62 68.46 2 0 18.96-999 ?-999 ?-999 ? C2 EDO A 130 mVAL^A 76 -13.08 35.32 68.52 -13.40 35.50 69.45 -14.90 34.67 67.07 -15.78 35.15 67.75 -13.59 34.24 67.70 -13.81 32.96 68.52 3 0 20.04-999 ?-999 ?-999 ? C2 EDO A 130 mPHE.A 77 -15.00 34.53 65.75 -14.17 34.21 65.31 -16.86 33.49 64.64 -16.61 32.47 65.31 -16.23 34.83 65.04 -15.92 35.74 63.85 3 0 22.34-999 ?-999 ?-999 ? C2 EDO A 130 mGLU.A 78 -17.70 33.44 63.61 -17.84 34.32 63.15 -17.32 31.22 62.59 -17.07 30.12 63.11 -18.34 32.18 63.21 -19.52 32.45 62.23 2 0 24.38-999 ?-999 ?-999 ? C2 EDO A 130 mTHR.A 79 -16.69 31.66 61.49 -16.90 32.62 61.29 -14.31 31.22 60.73 -13.45 30.55 60.13 -15.80 30.84 60.66 -16.39 30.88 59.21 2 0 22.13-999 ?-999 ?-999 ? O2 EDO A 130 mTHR^A 80 -14.01 32.28 61.49 -14.79 32.64 62.00 -12.40 33.31 63.03 -13.30 33.49 63.84 -12.69 32.86 61.58 -12.59 34.10 60.66 2 0 18.82-999 ?-999 ?-999 ? C2 EDO A 130 mALA^A 81 -11.12 33.47 63.34 -10.49 33.16 62.63 -9.59 35.02 64.28 -8.79 34.78 63.38 -10.70 34.04 64.60 -10.19 32.96 65.54 2 0 16.75-999 ?-999 ?-999 ? C2 EDO A 130 mLEU^A 82 -9.55 36.12 65.01 -10.26 36.16 65.70 -7.75 37.31 66.11 -8.33 37.57 67.18 -8.55 37.18 64.81 -9.23 38.51 64.46 3 0 15.11-999 ?-999 ?-999 ? C2 EDO A 130 mVAL^A 83 -6.43 37.12 66.00 -6.12 36.95 65.07 -4.56 38.33 67.01 -3.93 38.50 65.97 -5.54 37.17 67.15 -4.79 35.83 67.28 3 0 12.68-999 ?-999 ?-999 ? C2 EDO A 130 mGLN^A 84 -4.46 39.15 68.05 -5.11 38.95 68.78 -2.48 39.94 69.21 -2.86 39.55 70.32 -3.47 40.25 68.10 -4.12 41.62 68.35 2 0 12.16-999 ?-999 ?-999 ? O1 EDO A 130 mGLU^A 85 -1.20 40.10 68.93 -1.02 40.51 68.03 1.01 40.66 69.78 1.31 41.16 68.71 -0.18 39.71 69.86 0.25 38.29 69.53 2 0 10.03-999 ?-999 ?-999 ? O1 EDO A 130 mILE^A 86 1.64 40.93 70.92 1.15 40.67 71.75 3.94 40.43 71.27 3.85 39.84 72.36 2.96 41.55 70.92 3.08 42.73 71.93 3 0 9.86-999 ?-999 ?-999 ? O1 EDO A 130 mVAL^A 87 4.86 40.12 70.35 4.80 40.69 69.52 7.27 39.60 70.57 7.58 40.59 69.90 5.85 39.05 70.54 5.80 38.00 69.41 3 0 7.23-999 ?-999 ?-999 ? O1 EDO A 130 mGLU^A 88 8.11 38.97 71.38 7.68 38.34 72.02 10.18 37.90 70.78 10.15 36.87 71.44 9.54 39.19 71.31 10.12 39.59 72.67 2 0 8.27-999 ?-999 ?-999 ? O1 EDO A 130 mASP^A 89 10.72 37.96 69.56 10.64 38.85 69.12 12.88 36.76 69.21 13.58 37.77 69.06 11.37 36.80 68.95 11.15 36.80 67.44 2 0 -6.42-999 ?-999 ?-999 ? O1 EDO A 130s mHIS^A 90 13.37 35.57 69.58 12.66 34.87 69.69 15.19 34.08 68.97 14.73 32.97 69.24 14.79 35.30 69.81 15.04 34.97 71.30 3 0 9.43-999 ?-999 ?-999 ? O1 EDO A 130 mPHE^A 91 16.04 34.27 67.96 16.26 35.22 67.76 17.97 33.31 66.62 18.41 34.44 66.42 16.58 33.11 67.22 15.61 32.62 66.14 3 0 8.90-999 ?-999 ?-999 ? C3' NHE A 129 mSER^A 92 18.64 32.18 66.33 18.18 31.35 66.64 19.71 31.90 64.14 18.83 31.11 63.77 19.92 32.16 65.63 20.86 31.08 66.18 2 0 9.54-999 ?-999 ?-999 ? C3' NHE A 129 mTYR^A 93 20.54 32.54 63.33 21.21 33.11 63.81 21.92 32.63 61.40 22.42 33.74 61.37 20.50 32.44 61.88 19.58 33.54 61.31 3 0 -7.62-999 ?-999 ?-999 ? C4' NHE A 129s mGLY.A 94 22.58 31.54 61.07 22.04 30.70 61.15 25.01 31.80 61.75 26.04 32.42 61.52 23.98 31.59 60.64-999.99-999.99-999.99 1 0 10.40-999 ?-999 ?-999 ? C4' NHE A 129 mARG.A 95 24.71 31.27 62.95 23.81 30.85 62.97 25.64 32.68 64.89 26.23 32.78 65.99 25.64 31.32 64.13 27.08 30.86 63.77 2 0 13.27-999 ?-999 ?-999 ? C4' NHE A 129 mSER^A 96 24.97 33.70 64.30 24.72 33.52 63.35 23.31 34.80 65.67 22.56 33.91 65.31 24.65 34.97 64.99 24.58 36.14 64.00 2 0 12.43-999 ?-999 ?-999 ? C4' NHE A 129 mMETA 97 23.00 35.67 66.62 23.66 36.41 66.74 21.02 36.90 67.36 21.60 37.95 67.62 21.79 35.56 67.41 22.20 35.15 68.83 2 0 11.66-999 ?-999 ?-999 ? C3' NHE A 129 mTYR^A 98 19.73 36.83 67.03 19.38 35.90 66.98 17.74 38.21 67.75 17.16 37.24 68.21 18.92 38.04 66.77 18.43 38.02 65.30 3 0 9.06-999 ?-999 ?-999 ? O3 NHE A 129 mILE^A 99 17.41 39.46 68.10 18.07 40.15 67.79 15.38 40.81 68.10 15.95 41.71 67.43 16.18 39.77 68.87 16.45 40.31 70.32 3 0 8.60-999 ?-999 ?-999 ? O3 NHE A 129 mGLY^A 100 14.06 40.69 68.19 13.74 39.92 68.74 11.78 41.53 68.11 11.30 40.43 68.40 13.16 41.64 67.52-999.99-999.99-999.99 1 0 6.34-999 ?-999 ?-999 ? O3 NHE A 129 mARG^A 101 11.16 42.69 68.32 11.71 43.50 68.11 8.80 43.17 67.74 9.13 43.93 66.86 9.79 42.75 68.83 9.71 43.70 70.01 2 0 8.19-999 ?-999 ?-999 ? O3 NHE A 129 mPHE^A 102 7.59 42.64 67.81 7.43 42.06 68.61 5.21 43.00 67.35 4.91 42.37 68.37 6.59 42.91 66.77 6.57 41.80 65.69 3 0 -7.95-999 ?-999 ?-999 ? O1 EDO A 130s mARG^A 103 4.39 43.81 66.69 4.85 44.44 66.06 2.46 42.90 65.73 2.72 43.19 64.57 2.95 43.78 66.87 2.36 45.19 66.78 2 0 9.70-999 ?-999 ?-999 ? O1 EDO A 130 mSER^A 104 1.79 41.79 66.05 1.63 41.67 67.03 -0.17 40.68 65.02 -0.81 40.85 66.07 1.35 40.87 65.01 2.04 39.52 65.17 2 0 7.96-999 ?-999 ?-999 ? O1 EDO A 130 mVAL^A 105 -0.72 40.40 63.83 -0.08 40.48 63.06 -2.17 38.71 62.85 -1.40 38.53 61.94 -2.12 40.00 63.65 -2.99 41.08 62.99 3 0 10.31-999 ?-999 ?-999 ? O1 EDO A 130 mSER^A 106 -3.08 37.81 63.24 -3.59 38.08 64.05 -4.76 36.28 62.37 -5.60 36.78 63.13 -3.29 36.55 62.53 -2.69 35.41 63.33 2 0 9.91-999 ?-999 ?-999 ? C2 EDO A 130 mLEU^A 107 -5.08 35.50 61.36 -4.32 35.27 60.75 -6.38 33.48 61.07 -5.50 32.91 60.39 -6.43 35.01 61.16 -7.04 35.59 59.89 3 0 12.80-999 ?-999 ?-999 ? C2 EDO A 130 mTYR^A 108 -7.30 32.83 61.77 -7.85 33.42 62.37 -8.83 31.12 61.04 -9.75 31.90 61.16 -7.47 31.40 61.68 -7.30 30.76 63.07 3 0 13.73-999 ?-999 ?-999 ? O2 EDO A 130 mHIS^A 109 -8.90 30.01 60.32 -8.06 29.47 60.35 -10.56 28.27 60.09 -9.82 27.29 60.10 -10.08 29.62 59.56 -9.72 29.54 58.07 3 0 16.78-999 ?-999 ?-999 ? O2 EDO A 130 mTRP^A 110 -11.81 28.27 60.53 -12.24 29.17 60.47 -13.37 26.45 59.97 -14.39 26.99 59.55 -12.52 27.10 61.06 -13.37 27.55 62.25 3 0 19.45-999 ?-999 ?-999 ? O2 EDO A 130 mALA^A 111 -12.91 25.30 59.48 -12.04 25.03 59.89 -13.48 23.06 58.81 -12.47 22.65 59.40 -13.61 24.52 58.44 -13.00 24.78 57.05 2 0 21.65-999 ?-999 ?-999 ? O2 EDO A 130 mASN.A 112 -14.51 22.28 58.48 -15.27 22.78 58.08 -14.15 20.46 60.14 -13.38 19.53 60.38 -14.49 20.83 58.70 -13.53 20.15 57.70 2 0 23.92-999 ?-999 ?-999 ? O2 EDO A 130 mGLU.A 113 -14.72 21.22 61.08 -15.27 21.97 60.72 -13.10 21.11 63.02 -12.73 20.50 64.01 -14.55 20.98 62.52 -15.05 19.57 62.87 2 0 23.55-999 ?-999 ?-999 ? O2 EDO A 130 mGLY^A 114 -12.28 21.89 62.31 -12.71 22.34 61.53 -10.46 23.49 62.37 -11.10 24.15 61.54 -10.88 22.08 62.68-999.99-999.99-999.99 1 0 19.81-999 ?-999 ?-999 ? O2 EDO A 130 mTRP^A 115 -9.42 23.98 63.05 -9.07 23.36 63.75 -7.60 25.15 61.94 -6.86 24.19 62.09 -8.84 25.30 62.77 -8.44 26.05 64.05 3 0 16.52-999 ?-999 ?-999 ? O2 EDO A 130 mLYS^A 116 -7.33 26.13 61.10 -8.10 26.75 60.94 -5.56 27.73 60.54 -6.35 28.64 60.60 -6.03 26.28 60.46 -6.11 25.82 59.00 2 0 13.75-999 ?-999 ?-999 ? O2 EDO A 130 mTRP^A 117 -4.25 27.92 60.56 -3.73 27.07 60.62 -3.61 29.69 59.02 -3.11 28.97 58.16 -3.62 29.25 60.48 -2.20 29.12 61.03 3 0 10.48-999 ?-999 ?-999 ? O2 EDO A 130 mHIS^A 118 -4.20 30.84 58.75 -4.42 31.38 59.57 -3.69 32.48 56.96 -3.21 32.54 55.83 -4.51 31.28 57.39 -5.99 31.62 57.27 3 0 12.01-999 ?-999 ?-999 ? O2 EDO A 130 mPHE^A 119 -3.55 33.45 57.87 -3.97 33.24 58.75 -2.04 35.16 58.80 -2.48 34.95 59.95 -2.83 34.71 57.58 -3.85 35.79 57.22 3 0 10.73-999 ?-999 ?-999 ? O2 EDO A 130 mHIS^A 120 -0.89 35.79 58.55 -0.62 35.78 57.59 0.56 37.65 59.07 0.96 37.65 57.93 -0.11 36.42 59.61 0.95 35.46 60.16 3 0 7.96-999 ?-999 ?-999 ? C2 EDO A 130 mGLN^A 121 0.68 38.70 59.89 0.24 38.58 60.78 2.11 40.53 60.68 1.55 40.61 61.78 1.40 39.92 59.48 0.47 40.94 58.79 2 0 8.80-999 ?-999 ?-999 ? O1 EDO A 130 mLEU^A 122 3.35 40.95 60.45 3.64 40.79 59.50 4.37 43.12 61.22 4.54 43.57 60.07 4.21 41.60 61.46 5.63 40.98 61.43 3 0 6.45-999 ?-999 ?-999 ? O1 NHE A 129 mTHR^A 123 4.34 43.89 62.31 4.03 43.43 63.14 5.81 45.54 63.33 5.54 45.37 64.51 4.74 45.28 62.26 3.56 46.23 62.48 2 0 7.36-999 ?-999 ?-999 ? O2 NHE A 129 mPRO^A 124 7.02 45.92 62.91 7.08 46.12 61.94 7.90 47.01 64.99 7.27 48.03 64.76 8.15 46.03 63.87 9.31 46.52 62.99 3 0 5.92-999 ?-999 ?-999 ? O2 NHE A 129 mLEU^A 125 8.34 46.67 66.19 8.68 45.73 66.22 9.77 47.80 67.80 10.66 46.97 67.53 8.31 47.57 67.35 7.52 46.96 68.53 3 0 9.25-999 ?-999 ?-999 ? O2 NHE A 129 mASP.A 126 10.00 48.91 68.50 9.22 49.54 68.56 11.71 48.07 70.19 10.83 47.53 70.89 11.31 49.13 69.12 11.38 50.53 69.75 2 0 11.09-999 ?-999 ?-999 ? O2 NHE A 129 mPRO.A 127 13.03 47.78 70.32 13.63 48.27 69.69 13.19 47.23 72.79 13.00 48.42 73.06 13.52 46.82 71.34 15.04 46.82 71.11 3 0 11.63-999 ?-999 ?-999 ? O3 NHE A 129 mSER.A 128 13.09 46.25 73.71 13.14 45.34 73.30 14.20 47.04 75.83 14.88 47.95 75.34 12.93 46.50 75.16 12.53 45.22 75.90 2 0 14.92-999 ?-999 ?-999 ? O3 NHE A 129