HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 05-MAY-04 1T6A COMPND RBSTP2229 GENE PRODUCT; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: GEOBACILLUS STEAROTHERMOPHILUS; SOURCE 3 ORGANISM_TAXID: 1422; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 6 EXPRESSION_SYSTEM_VECTOR: PMCSG7 AUTHOR J.OSIPIUK,R.WU,S.MOY,F.COLLART,A.JOACHIMIAK,MIDWEST CENTER AUTHOR 2 FOR STRUCTURAL GENOMICS (MCSG) HET MSE A 1 8 HET MSE A 13 8 HET MSE A 27 12 HET MSE A 68 8 HET MSE A 120 8 HET NO3 A 201 4 SITE 1 AC1 8 ASN A 98 LYS A 102 LYS A 106 LEU A 114 mALA.A 0 -21.55 11.06 122.19 -21.45 11.90 121.65 -20.47 9.54 123.87 -20.64 9.12 125.02 -21.70 9.82 123.00 -22.03 8.62 122.10 2 0 54.03-999 ?-999 ?-999 ? O2 NO3 A 201 mMETA 1 -19.25 9.77 123.36 -19.25 10.18 122.44 -16.83 10.41 124.08 -16.73 11.30 123.23 -18.02 9.43 124.13 -17.56 8.03 123.76 2 0 53.22-999 ?-999 ?-999 ? O2 NO3 A 201 mASN.A 2 -15.93 10.23 125.05 -15.99 9.36 125.52 -13.60 10.64 125.82 -13.55 9.67 126.57 -14.94 11.25 125.37 -15.51 12.20 126.46 2 0 53.60-999 ?-999 ?-999 ? O2 NO3 A 201 mTHR.A 3 -12.51 11.23 125.34 -12.70 11.92 124.64 -10.58 12.17 126.39 -10.83 13.26 125.89 -11.16 10.90 125.80 -10.28 10.40 124.61 2 0 52.64-999 ?-999 ?-999 ? O2 NO3 A 201 mASP.A 4 -9.81 12.05 127.46 -9.76 11.13 127.85 -7.68 12.93 128.36 -7.34 11.85 128.81 -9.12 13.21 127.99 -9.90 13.81 129.18 2 0 54.79-999 ?-999 ?-999 ? O2 NO3 A 201 mLEU.A 5 -6.85 13.94 128.16 -7.24 14.72 127.66 -5.33 14.87 129.82 -5.48 16.08 129.66 -5.49 13.92 128.63 -4.55 14.38 127.50 3 0 54.83-999 ?-999 ?-999 ? O2 NO3 A 201 mLYS.A 6 -4.97 14.33 130.97 -4.98 13.33 131.00 -3.12 15.59 131.99 -2.20 14.78 132.09 -4.58 15.17 132.10 -4.83 14.46 133.42 2 0 58.31-999 ?-999 ?-999 ? O2 NO3 A 201 mLEU.A 7 -2.90 16.89 131.79 -3.74 17.44 131.80 -0.71 17.32 132.86 -1.24 17.19 133.95 -1.57 17.44 131.59 -1.67 18.90 131.15 3 0 58.26-999 ?-999 ?-999 ? O2 NO3 A 201 mPRO.A 8 0.62 17.30 132.70 0.93 17.31 131.75 1.27 18.49 134.78 0.91 19.58 134.30 1.50 17.28 133.87 2.90 17.33 133.26 3 0 60.09-999 ?-999 ?-999 ? O2 NO3 A 201 mALA.A 9 1.47 18.30 136.08 1.78 17.38 136.31 1.93 20.63 136.66 3.10 20.60 136.25 1.23 19.36 137.07 1.71 18.92 138.44 2 0 63.83-999 ?-999 ?-999 ? O2 NO3 A 201 mGLY.A 10 1.23 21.75 136.74 0.27 21.62 137.00 1.75 23.48 135.01 2.02 24.64 134.70 1.82 23.05 136.46-999.99-999.99-999.99 1 0 64.71-999 ?-999 ?-999 ? O2 NO3 A 201 mLYS.A 11 1.41 22.56 134.12 1.21 21.66 134.52 0.02 23.55 132.40 -1.05 23.11 132.84 1.33 22.84 132.70 1.40 21.55 131.90 2 0 61.25-999 ?-999 ?-999 ? O2 NO3 A 201 mTHR.A 12 0.11 24.64 131.64 1.04 24.91 131.41 -1.23 25.23 129.69 -0.29 24.88 128.97 -1.07 25.38 131.19 -0.98 26.88 131.53 2 0 61.25-999 ?-999 ?-999 ? O2 NO3 A 201 mMETA 13 -2.42 25.55 129.21 -3.00 26.03 129.87 -3.95 26.15 127.49 -4.90 26.32 128.25 -2.82 25.23 127.86 -3.27 23.76 127.81 2 0 58.49-999 ?-999 ?-999 ? O2 NO3 A 201 mTHR~A 14 -3.86 26.76 126.31 -2.97 26.63 125.86 -5.45 26.81 124.51 -4.76 25.95 123.98 -4.95 27.52 125.74 -4.49 28.95 125.34 2 0 58.22-999 ?-999 ?-999 ? O2 NO3 A 201 mILE~A 15 -6.62 27.21 124.03 -7.08 27.92 124.55 -6.26 26.91 121.59 -6.17 26.08 120.69 -7.15 26.63 122.81 -8.60 27.05 122.59 3 0 55.75-999 ?-999 ?-999 ? O2 NO3 A 201 mGLU~A 16 -5.58 28.06 121.57 -5.76 28.63 122.37 -3.43 27.51 120.50 -2.92 27.13 119.46 -4.68 28.42 120.48 -4.27 29.90 120.53 2 0 54.46-999 ?-999 ?-999 ? O2 NO3 A 201 mASP~A 17 -2.95 27.16 121.69 -3.39 27.60 122.46 -2.28 24.82 121.28 -1.49 24.15 120.60 -1.86 26.19 121.83 -1.42 26.00 123.28 2 0 53.84-999 ?-999 ?-999 ? O2 NO3 A 201 mVAL~A 18 -3.51 24.40 121.57 -4.02 25.01 122.18 -4.12 23.20 119.50 -3.88 22.18 118.84 -4.04 23.15 121.03 -5.42 22.78 121.60 3 0 51.83-999 ?-999 ?-999 ? O2 NO3 A 201 mLYS~A 19 -4.48 24.35 118.93 -4.72 25.08 119.58 -3.13 24.30 116.88 -3.00 23.66 115.87 -4.52 24.49 117.47 -5.06 25.85 117.01 2 0 49.75-999 ?-999 ?-999 ? O2 NO3 A 201 mGLN~A 20 -2.12 24.85 117.54 -2.39 25.38 118.34 -0.32 23.21 117.22 0.45 22.74 116.39 -0.74 24.68 117.11 0.20 25.62 117.90 2 0 49.03-999 ?-999 ?-999 ? O2 NO3 A 201 mLEU~A 21 -0.81 22.50 118.24 -1.40 23.00 118.87 -1.12 20.27 117.24 -0.49 19.32 116.76 -0.50 21.09 118.38 -0.90 20.53 119.75 3 0 48.04-999 ?-999 ?-999 ? O2 NO3 A 201 mLEU~A 22 -2.31 20.64 116.78 -2.73 21.41 117.26 -2.11 20.18 114.37 -2.03 19.29 113.53 -2.92 19.95 115.65 -4.37 20.40 115.40 3 0 45.47-999 ?-999 ?-999 ? O2 NO3 A 201 mGLU~A 23 -1.55 21.38 114.22 -1.76 22.02 114.96 0.58 20.89 113.13 1.02 20.34 112.12 -0.70 21.70 113.07 -0.38 23.20 113.01 2 0 44.03-999 ?-999 ?-999 ? O2 NO3 A 201 mARG~A 24 1.18 20.83 114.31 0.76 21.40 115.02 2.08 18.51 114.24 2.97 17.81 113.73 2.35 20.00 114.54 2.87 20.15 115.97 2 0 44.02-999 ?-999 ?-999 ? O2 NO3 A 201 mTYR~A 25 0.88 18.05 114.54 0.27 18.72 114.97 0.47 16.44 112.75 0.96 15.41 112.29 0.49 16.68 114.26 -0.88 16.34 114.86 3 0 42.17-999 ?-999 ?-999 ? O2 NO3 A 201 mGLN~A 26 -0.07 17.40 112.00 -0.44 18.17 112.51 1.33 17.34 109.94 1.57 16.76 108.90 -0.09 17.29 110.55 -1.01 18.35 109.92 2 0 39.40-999 ?-999 ?-999 ? O2 NO3 A 201 mMETA 27 2.24 18.04 110.61 1.87 18.54 111.39 4.30 16.72 110.48 5.11 16.27 109.67 3.65 18.07 110.22 4.40 19.21 110.90 2 0 39.31-999 ?-999 ?-999 ? O2 NO3 A 201 mALA~A 28 3.93 16.07 111.57 3.29 16.55 112.17 3.92 13.74 110.77 4.66 12.87 110.34 4.43 14.73 111.84 4.05 14.25 113.25 2 0 38.92-999 ?-999 ?-999 ? O2 NO3 A 201 mLEU~A 29 2.66 13.88 110.37 2.16 14.62 110.82 2.78 13.25 108.00 2.96 12.32 107.25 2.09 13.01 109.35 0.59 13.26 109.19 3 0 35.99-999 ?-999 ?-999 ? O2 NO3 A 201 mLYS~A 30 3.16 14.50 107.70 2.88 15.18 108.38 5.27 14.09 106.50 5.67 13.51 105.49 3.93 14.82 106.50 4.12 16.33 106.34 2 0 34.40-999 ?-999 ?-999 ? O2 NO3 A 201 mLYS~A 31 5.95 14.08 107.65 5.51 14.58 108.39 7.09 11.89 107.60 7.96 11.28 106.97 7.22 13.39 107.78 7.88 13.73 109.11 2 0 34.85-999 ?-999 ?-999 ? O2 NO3 A 201 mTHR~A 32 6.01 11.30 108.10 5.43 11.90 108.65 5.48 9.62 106.36 5.97 8.62 105.81 5.72 9.89 107.86 4.53 9.41 108.70 2 0 33.19-999 ?-999 ?-999 ? O2 NO3 A 201 mGLY~A 33 4.72 10.51 105.73 4.34 11.21 106.33 5.77 10.49 103.51 5.90 9.77 102.56 4.48 10.47 104.30-999.99-999.99-999.99 1 0 30.26-999 ?-999 ?-999 ? O2 NO3 A 201 mGLU~A 34 6.72 11.32 103.92 6.47 11.88 104.70 8.77 10.04 103.34 9.42 9.64 102.39 8.02 11.37 103.25 8.90 12.46 103.83 2 0 30.02-999 ?-999 ?-999 ? O2 NO3 A 201 mGLN~A 35 8.65 9.36 104.49 8.09 9.81 105.18 8.67 7.04 103.75 9.39 6.20 103.21 9.28 8.06 104.68 9.13 7.54 106.12 2 0 29.91-999 ?-999 ?-999 ? O2 NO3 A 201 mLEU~A 36 7.35 7.09 103.57 6.88 7.79 104.09 7.14 6.41 101.22 7.28 5.46 100.46 6.70 6.16 102.66 5.17 6.22 102.75 3 0 26.99-999 ?-999 ?-999 ? O2 NO3 A 201 mGLY~A 37 7.34 7.67 100.86 7.20 8.34 101.59 9.15 7.57 99.22 9.42 7.00 98.16 7.74 8.05 99.52-999.99-999.99-999.99 1 0 25.13-999 ?-999 ?-999 ? O2 NO3 A 201 mTRP~A 38 10.05 7.81 100.18 9.70 8.37 100.93 11.44 5.78 99.99 12.24 5.26 99.23 11.41 7.31 100.12 12.19 7.76 101.36 3 0 26.04-999 ?-999 ?-999 ? O2 NO3 A 201 mALA~A 39 10.57 5.09 100.68 9.99 5.64 101.29 10.07 3.24 99.13 10.58 2.24 98.61 10.47 3.64 100.56 9.47 3.08 101.53 2 0 24.78-999 ?-999 ?-999 ? O2 NO3 A 201 mTYR~A 40 9.16 4.00 98.54 8.78 4.72 99.12 9.95 3.99 96.21 10.15 3.17 95.35 8.75 3.79 97.15 7.59 4.72 96.75 3 0 21.35-999 ?-999 ?-999 ? O2 NO3 A 201 mGLU~A 41 10.71 5.07 96.39 10.39 5.65 97.14 12.92 4.26 95.56 13.47 3.94 94.50 11.89 5.37 95.58 12.61 6.61 96.09 2 0 21.50-999 ?-999 ?-999 ? O2 NO3 A 201 mGLN~A 42 13.19 3.71 96.75 12.65 4.08 97.51 13.77 1.37 96.26 14.59 0.69 95.64 14.19 2.68 96.92 14.49 2.46 98.41 2 0 22.20-999 ?-999 ?-999 ? O1 NO3 A 201 mALA~A 43 12.49 1.03 96.40 11.95 1.68 96.93 11.79 -0.10 94.29 11.87 -1.10 93.58 11.93 -0.20 95.81 10.56 -0.48 96.40 2 0 19.57-999 ?-999 ?-999 ? O1 NO3 A 201 mALA~A 44 11.52 1.11 93.80 11.51 1.83 94.49 12.57 1.35 91.57 12.55 1.14 90.38 11.26 1.33 92.39 10.51 2.63 92.20 2 0 16.83-999 ?-999 ?-999 ? O1 NO3 A 201 mPHE~A 45 13.71 1.62 92.23 13.56 1.86 93.19 16.04 0.86 92.47 16.93 1.49 93.07 15.03 1.56 91.59 15.52 2.96 91.24 3 0 17.71-999 ?-999 ?-999 ? O1 NO3 A 201 mPRO.A 46 15.91 -0.45 92.56 15.18 -0.82 91.99 18.11 -1.62 92.76 18.49 -2.76 92.69 16.77 -1.26 93.43 15.93 -2.51 93.66 3 0 19.20-999 ?-999 ?-999 ? O1 NO3 A 201 mTYR^A 47 18.81 -0.62 92.26 18.41 0.29 92.40 21.09 0.18 91.99 20.75 1.29 92.36 20.06 -0.84 91.57 19.85 -0.74 90.05 3 0 19.90-999 ?-999 ?-999 ? O1 NO3 A 201 mTHR^A 48 22.35 -0.22 91.90 22.44 -1.20 91.79 24.07 0.80 90.56 24.24 -0.20 89.90 23.50 0.69 91.97 24.56 0.08 92.90 2 0 22.99-999 ?-999 ?-999 ? O1 NO3 A 201 mVAL^A 49 24.38 2.02 90.13 24.24 2.74 90.81 26.42 2.45 88.75 26.98 3.25 89.51 24.89 2.28 88.78 24.24 3.56 88.21 3 0 22.80-999 ?-999 ?-999 ? O1 NO3 A 201 mARG^A 50 27.08 1.70 87.87 26.53 0.97 87.47 28.69 1.98 86.00 27.92 1.39 85.23 28.48 1.95 87.53 29.40 0.92 88.18 2 0 25.17-999 ?-999 ?-999 ? O1 NO3 A 201 mILE^A 51 29.72 2.69 85.57 30.21 3.17 86.29 31.44 2.10 83.96 32.39 2.38 84.68 30.08 2.76 84.16 30.11 4.21 83.67 3 0 25.79-999 ?-999 ?-999 ? O1 NO3 A 201 mHIS^A 52 31.51 1.20 82.98 30.63 1.02 82.54 32.77 0.34 81.06 31.88 -0.31 80.48 32.74 0.54 82.58 32.87 -0.80 83.28 3 0 27.35-999 ?-999 ?-999 ? O1 NO3 A 201 mGLU.A 53 33.79 0.93 80.43 34.42 1.40 81.05 32.71 1.35 78.21 32.24 0.66 77.32 33.97 0.88 78.98 34.43 -0.51 78.54 2 0 28.22-999 ?-999 ?-999 ? O1 NO3 A 201 mSER.A 54 32.20 2.52 78.60 32.69 2.91 79.37 29.72 2.38 77.98 28.85 2.61 77.16 31.04 3.18 77.96 31.38 3.58 76.52 2 0 26.03-999 ?-999 ?-999 ? O1 NO3 A 201 mVAL^A 55 29.61 1.44 78.91 30.46 1.30 79.42 28.00 0.94 80.66 28.83 0.86 81.58 28.40 0.68 79.18 28.63 -0.82 78.98 3 0 22.79-999 ?-999 ?-999 ? O1 NO3 A 201 mLEU^A 56 26.73 1.23 80.88 26.18 1.33 80.05 25.74 0.06 82.82 24.88 -0.58 82.23 26.21 1.38 82.26 25.07 2.39 82.26 3 0 21.35-999 ?-999 ?-999 ? O1 NO3 A 201 mTYR^A 57 26.31 -0.37 83.94 27.04 0.22 84.29 25.08 -1.28 85.84 25.54 -0.56 86.72 25.88 -1.60 84.59 27.05 -2.51 84.94 3 0 20.90-999 ?-999 ?-999 ? O1 NO3 A 201 mLEU^A 58 23.86 -1.80 85.89 23.58 -2.25 85.04 23.18 -3.03 87.84 22.95 -4.10 87.29 23.02 -1.73 87.07 21.55 -1.50 86.68 3 0 19.33-999 ?-999 ?-999 ? O1 NO3 A 201 mGLN^A 59 23.58 -2.93 89.11 23.79 -1.99 89.39 22.54 -4.11 90.97 22.29 -3.15 91.69 23.71 -4.08 89.99 25.06 -4.05 90.74 2 0 21.15-999 ?-999 ?-999 ? O1 NO3 A 201 mGLY^A 60 21.83 -5.23 91.00 22.20 -5.98 90.46 20.80 -5.52 93.24 21.66 -6.30 93.65 20.60 -5.32 91.75-999.99-999.99-999.99 1 0 19.86-999 ?-999 ?-999 ? O1 NO3 A 201 mASP.A 61 19.98 -4.83 94.03 19.38 -4.20 93.54 19.31 -6.33 95.85 18.19 -6.61 95.41 19.97 -5.01 95.48 19.23 -3.86 96.16 2 0 22.26-999 ?-999 ?-999 ? O1 NO3 A 201 mGLY.A 62 20.00 -7.14 96.64 20.95 -6.86 96.80 19.19 -9.48 96.21 19.59 -9.40 95.06 19.41 -8.35 97.20-999.99-999.99-999.99 1 0 23.51-999 ?-999 ?-999 ? O1 NO3 A 201 mARG.A 63 18.53 -10.54 96.67 18.16 -10.42 97.59 17.36 -11.61 94.72 17.39 -12.39 93.76 18.38 -11.76 95.87 17.97 -12.94 96.78 2 0 22.54-999 ?-999 ?-999 ? O1 NO3 A 201 mLEU.A 64 16.49 -10.62 94.82 16.66 -9.99 95.57 15.70 -9.77 92.57 14.90 -9.81 91.63 15.37 -10.50 93.87 14.18 -9.85 94.57 3 0 19.06-999 ?-999 ?-999 ? O1 NO3 A 201 mTYR.A 65 16.86 -9.13 92.53 17.40 -9.23 93.36 18.77 -8.65 91.07 19.63 -8.44 91.93 17.30 -8.35 91.38 17.14 -6.85 91.67 3 0 17.61-999 ?-999 ?-999 ? O1 NO3 A 201 mLYS.A 66 19.06 -9.14 89.87 18.26 -9.32 89.29 21.06 -8.11 88.85 22.10 -7.64 89.33 20.44 -9.36 89.46 20.54 -10.50 88.46 2 0 18.60-999 ?-999 ?-999 ? O1 NO3 A 201 mGLY^A 67 20.43 -7.59 87.80 19.62 -8.09 87.51 20.62 -6.35 85.64 19.94 -7.21 85.07 20.90 -6.39 87.14-999.99-999.99-999.99 1 0 17.20-999 ?-999 ?-999 ? O1 NO3 A 201 mMETA 68 21.16 -5.31 85.01 21.62 -4.66 85.62 22.19 -4.21 83.09 22.88 -3.58 83.90 21.08 -5.15 83.57 19.70 -4.59 83.18 2 0 15.69-999 ?-999 ?-999 ? O1 NO3 A 201 mALA^A 69 22.31 -4.09 81.78 21.60 -4.57 81.26 22.78 -2.44 80.08 21.99 -2.90 79.25 23.38 -3.34 81.14 24.39 -4.32 80.51 2 0 17.34-999 ?-999 ?-999 ? O1 NO3 A 201 mILE^A 70 23.13 -1.17 80.12 23.81 -0.95 80.83 23.70 0.48 78.44 24.68 0.93 79.01 22.58 -0.18 79.22 21.77 0.90 80.02 3 0 16.99-999 ?-999 ?-999 ? O1 NO3 A 201 mSER^A 71 23.53 0.55 77.12 22.65 0.18 76.81 23.89 1.83 75.06 22.67 1.75 74.83 24.53 1.10 76.22 25.42 -0.02 75.69 2 0 19.25-999 ?-999 ?-999 ? O1 NO3 A 201 mVAL^A 72 24.73 2.60 74.36 25.65 2.65 74.72 24.88 2.55 71.96 26.02 2.12 71.96 24.32 3.30 73.17 24.82 4.73 73.16 3 0 20.39-999 ?-999 ?-999 ? O1 NO3 A 201 mARG^A 73 24.05 2.40 70.93 23.15 2.81 71.07 24.12 2.63 68.53 23.10 3.35 68.54 24.41 1.71 69.70 23.59 0.41 69.61 2 0 20.91-999 ?-999 ?-999 ? O1 NO3 A 201 mTHR^A 74 25.05 2.70 67.58 25.90 2.24 67.80 24.97 2.41 65.15 25.82 1.51 65.20 24.82 3.40 66.31 25.81 4.56 66.11 2 0 23.36-999 ?-999 ?-999 ? O1 NO3 A 201 mALA^A 75 24.14 2.56 64.13 23.44 3.26 64.27 23.82 2.67 61.77 22.68 3.12 61.75 24.26 1.77 62.91 23.37 0.51 62.98 2 0 24.26-999 ?-999 ?-999 ? O1 NO3 A 201 mGLY.A 76 24.73 2.99 60.86 25.58 2.47 60.92 24.20 5.35 60.54 24.96 5.76 61.40 24.47 4.01 59.86-999.99-999.99-999.99 1 0 27.08-999 ?-999 ?-999 ? O1 NO3 A 201 mGLU.A 77 23.11 6.01 60.18 22.58 5.57 59.45 21.67 7.07 61.94 21.06 8.04 62.41 22.74 7.27 60.83 22.28 8.29 59.78 2 0 26.70-999 ?-999 ?-999 ? O1 NO3 A 201 mGLU^A 78 21.46 5.83 62.37 22.03 5.15 61.91 21.19 5.38 64.74 22.36 4.98 64.79 20.48 5.52 63.41 19.75 4.22 63.07 2 0 22.86-999 ?-999 ?-999 ? O1 NO3 A 201 mTHR^A 79 20.48 5.74 65.81 19.57 6.08 65.59 19.95 4.98 68.07 18.75 5.27 67.95 21.00 5.64 67.18 21.38 7.03 67.72 2 0 21.12-999 ?-999 ?-999 ? O1 NO3 A 201 mPHE^A 80 20.43 4.11 68.94 21.43 4.07 68.95 20.11 3.32 71.22 21.33 3.45 71.47 19.62 3.28 69.79 19.69 1.81 69.36 3 0 17.67-999 ?-999 ?-999 ? O1 NO3 A 201 mILE^A 81 19.19 3.15 72.17 18.25 3.30 71.88 19.20 1.32 73.74 18.07 0.96 73.52 19.58 2.77 73.53 18.94 3.69 74.57 3 0 16.04-999 ?-999 ?-999 ? O1 NO3 A 201 mASP^A 82 20.16 0.49 74.12 21.05 0.94 74.26 19.95 -1.22 75.80 20.79 -0.72 76.53 19.96 -0.93 74.32 21.11 -1.77 73.73 2 0 14.62-999 ?-999 ?-999 ? O1 NO3 A 201 mILE^A 83 19.00 -2.05 76.24 18.32 -2.28 75.54 19.05 -4.08 77.50 18.13 -4.72 76.99 18.97 -2.58 77.59 17.69 -2.14 78.33 3 0 12.80-999 ?-999 ?-999 ? O1 NO3 A 201 mALA^A 84 20.17 -4.63 77.95 20.83 -3.96 78.31 20.27 -6.66 79.31 20.90 -6.22 80.28 20.43 -6.05 77.92 21.87 -6.33 77.40 2 0 13.94-999 ?-999 ?-999 ? O1 NO3 A 201 mLEU.A 85 19.42 -7.68 79.40 18.89 -7.85 78.58 20.19 -9.71 80.51 20.14 -10.42 79.51 19.31 -8.47 80.61 17.87 -8.93 80.81 3 0 13.45-999 ?-999 ?-999 ? O1 NO3 A 201 mPRO.A 86 20.99 -9.97 81.54 20.93 -9.30 82.29 21.08 -12.43 81.72 19.89 -12.38 82.07 21.87 -11.14 81.56 22.76 -10.89 82.77 3 0 16.80-999 ?-999 ?-999 ? O1 NO3 A 201 mPRO.A 87 21.71 -13.57 81.42 22.65 -13.45 81.13 20.33 -15.17 82.84 19.24 -15.75 82.82 21.05 -14.89 81.52 22.21 -15.87 81.33 3 0 17.72-999 ?-999 ?-999 ? O1 NO3 A 201 mGLY.A 88 20.91 -14.75 83.95 21.77 -14.26 83.82 19.25 -13.95 85.70 18.86 -13.95 86.86 20.28 -14.99 85.25-999.99-999.99-999.99 1 0 18.33-999 ?-999 ?-999 ? O1 NO3 A 201 mALA.A 89 18.81 -13.07 84.80 19.11 -13.26 83.87 16.66 -12.44 85.81 16.06 -13.41 85.35 17.95 -11.95 85.18 17.66 -11.09 83.97 2 0 15.09-999 ?-999 ?-999 ? O1 NO3 A 201 mTHR~A 90 16.20 -11.76 86.85 16.74 -10.95 87.09 13.72 -11.63 86.98 13.74 -10.73 86.15 15.01 -12.18 87.58 15.10 -11.72 89.04 2 0 14.61-999 ?-999 ?-999 ? O1 NO3 A 201 mHIS~A 91 12.61 -12.18 87.46 12.79 -13.02 87.98 11.29 -10.15 87.54 10.77 -9.37 86.75 11.28 -11.64 87.25 10.28 -12.39 88.16 3 0 12.27-999 ?-999 ?-999 ? O1 NO3 A 201 mGLY~A 92 11.91 -9.76 88.65 12.33 -10.50 89.17 12.72 -7.49 88.05 12.24 -6.41 87.70 11.98 -8.36 89.05-999.99-999.99-999.99 1 0 12.87-999 ?-999 ?-999 ? O1 NO3 A 201 mASP~A 93 13.89 -7.94 87.61 14.15 -8.82 88.00 13.93 -6.96 85.35 14.05 -5.90 84.78 14.70 -7.23 86.63 15.93 -8.05 86.23 2 0 12.20-999 ?-999 ?-999 ? O1 NO3 A 201 mLYS~A 94 13.15 -7.95 84.88 13.13 -8.77 85.44 11.41 -6.66 83.76 11.31 -5.82 82.88 12.42 -7.80 83.63 11.68 -9.09 83.26 2 0 8.65-999 ?-999 ?-999 ? O1 NO3 A 201 mGLY~A 95 10.65 -6.67 84.85 10.79 -7.46 85.45 10.36 -4.26 85.23 9.86 -3.29 84.64 9.70 -5.62 85.13-999.99-999.99-999.99 1 0 8.04-999 ?-999 ?-999 ? O1 NO3 A 201 mLYS~A 96 11.48 -4.16 85.94 11.81 -5.01 86.35 12.66 -2.38 84.72 12.53 -1.20 84.41 12.14 -2.87 86.07 13.27 -2.92 87.09 2 0 10.37-999 ?-999 ?-999 ? O1 NO3 A 201 mALA~A 97 13.18 -3.28 83.90 13.18 -4.22 84.25 12.54 -2.41 81.74 12.67 -1.43 81.03 13.69 -2.90 82.58 14.40 -4.10 81.87 2 0 9.03-999 ?-999 ?-999 ? O1 NO3 A 201 mASN~A 98 11.40 -3.09 81.82 11.44 -3.90 82.41 9.79 -1.26 81.50 9.53 -0.41 80.66 10.22 -2.67 81.07 9.06 -3.65 81.29 2 0 -5.72-999 ?-999 ?-999 ? O1 NO3 A 201s mGLU~A 99 9.77 -1.01 82.82 10.04 -1.79 83.38 10.30 1.42 82.89 9.85 2.46 82.44 9.38 0.29 83.36 9.37 0.25 84.90 2 0 8.55-999 ?-999 ?-999 ? O1 NO3 A 201 mPHE~A 100 11.60 1.22 83.00 11.86 0.33 83.38 12.53 2.47 81.08 12.68 3.60 80.65 12.55 2.24 82.60 13.97 1.90 83.06 3 0 10.94-999 ?-999 ?-999 ? O1 NO3 A 201 mSER~A 101 12.34 1.41 80.31 12.18 0.55 80.79 11.19 2.38 78.38 11.35 3.26 77.53 12.37 1.53 78.86 12.41 0.15 78.18 2 0 9.21-999 ?-999 ?-999 ? O1 NO3 A 201 mLYS~A 102 10.01 2.12 78.93 10.01 1.37 79.60 8.96 4.35 78.97 8.66 5.22 78.19 8.81 2.88 78.58 7.56 2.28 79.22 2 0 -8.38-999 ?-999 ?-999 ? O2 NO3 A 201s mTRP~A 103 9.44 4.62 80.18 9.59 3.82 80.76 10.68 6.70 79.64 10.50 7.84 79.22 9.69 6.01 80.58 10.24 6.06 82.00 3 0 11.83-999 ?-999 ?-999 ? O2 NO3 A 201 mLEU~A 104 11.74 5.97 79.29 11.77 5.07 79.70 12.13 6.85 77.01 12.39 7.90 76.47 12.74 6.49 78.37 13.83 5.44 78.21 3 0 13.52-999 ?-999 ?-999 ? O1 NO3 A 201 mALA~A 105 11.30 5.97 76.48 11.16 5.15 77.04 9.69 7.38 75.23 9.67 8.18 74.31 10.65 6.18 75.19 9.92 4.92 74.78 2 0 12.40-999 ?-999 ?-999 ? O2 NO3 A 201 mLYS~A 106 8.89 7.49 76.29 8.95 6.72 76.92 8.83 9.94 76.59 8.41 10.97 76.11 8.02 8.66 76.48 7.16 8.52 77.74 2 0 -13.44-999 ?-999 ?-999 ? O2 NO3 A 201s mTHR~A 107 10.01 9.86 77.18 10.29 8.93 77.44 11.51 11.55 76.14 11.51 12.74 75.84 10.80 11.07 77.43 11.82 10.80 78.56 2 0 16.57-999 ?-999 ?-999 ? O2 NO3 A 201 mLEU~A 108 12.07 10.61 75.38 11.86 9.67 75.66 12.18 10.84 72.90 12.61 11.41 71.93 12.91 10.93 74.22 14.11 9.98 74.17 3 0 17.74-999 ?-999 ?-999 ? O2 NO3 A 201 mGLY~A 109 11.09 10.06 72.85 10.76 9.77 73.74 11.23 8.56 70.90 12.28 8.09 71.37 10.47 9.70 71.59-999.99-999.99-999.99 1 0 16.41-999 ?-999 ?-999 ? O2 NO3 A 201 mGLY^A 110 10.71 8.12 69.77 9.85 8.57 69.53 10.48 5.84 68.93 9.27 5.88 69.18 11.33 7.09 68.97-999.99-999.99-999.99 1 0 15.94-999 ?-999 ?-999 ? O2 NO3 A 201 mGLU^A 111 11.12 4.72 68.63 12.11 4.82 68.52 11.00 2.43 69.43 12.18 2.11 69.36 10.42 3.45 68.46 10.57 3.00 67.01 2 0 13.10-999 ?-999 ?-999 ? O3 NO3 A 201 mLEU^A 112 10.18 1.97 70.36 9.25 2.34 70.30 10.27 -0.41 70.97 9.13 -0.74 70.67 10.58 1.02 71.39 9.84 1.32 72.70 3 0 9.94-999 ?-999 ?-999 ? O3 NO3 A 201 mHIS^A 113 11.27 -1.27 70.98 12.16 -0.85 71.18 11.36 -3.43 72.02 12.50 -3.60 72.44 11.10 -2.69 70.72 12.05 -3.16 69.62 3 0 8.68-999 ?-999 ?-999 ? O3 NO3 A 201 mLEU.A 114 10.27 -3.81 72.68 9.42 -3.58 72.21 10.71 -5.96 73.76 10.48 -6.52 72.70 10.33 -4.49 73.96 8.97 -4.40 74.64 3 0 -5.48-999 ?-999 ?-999 ? O1 NO3 A 201s mPHE.A 115 11.26 -6.59 74.79 11.31 -6.07 75.64 10.57 -8.94 74.48 10.76 -10.05 74.05 11.74 -7.96 74.61 12.75 -8.41 75.68 3 0 6.59-999 ?-999 ?-999 ? O1 NO3 A 201 mSER.A 116 9.37 -8.51 74.84 9.37 -7.61 75.27 7.76 -9.42 73.13 6.81 -10.13 72.82 8.16 -9.30 74.61 6.99 -8.65 75.35 2 0 -5.02-999 ?-999 ?-999 ? O3 NO3 A 201s mGLY.A 117 8.43 -8.69 72.23 9.21 -8.19 72.62 7.13 -7.46 70.47 6.87 -7.21 69.32 8.06 -8.61 70.83-999.99-999.99-999.99 1 0 6.69-999 ?-999 ?-999 ? O3 NO3 A 201 mARG.A 118 6.64 -6.74 71.47 6.91 -7.07 72.37 6.61 -4.37 70.82 7.69 -4.15 71.32 5.78 -5.57 71.26 5.08 -5.25 72.57 2 0 -4.81-999 ?-999 ?-999 ? O3 NO3 A 201s mTHR^A 119 6.08 -3.60 69.88 5.22 -3.97 69.51 5.74 -1.19 69.81 4.55 -1.24 69.54 6.67 -2.36 69.43 6.86 -2.42 67.90 2 0 7.59-999 ?-999 ?-999 ? O3 NO3 A 201 mMETA 120 6.29 -0.15 70.43 7.25 -0.28 70.66 6.16 2.28 70.07 7.36 2.52 70.22 5.51 1.06 70.74 5.44 1.27 72.26 2 0 8.60-999 ?-999 ?-999 ? O3 NO3 A 201 mVAL^A 121 5.38 3.07 69.34 4.42 2.78 69.33 5.49 5.56 69.34 4.32 5.81 69.57 5.89 4.25 68.64 5.42 4.28 67.16 3 0 12.44-999 ?-999 ?-999 ? O3 NO3 A 201 mPHE^A 122 6.49 6.37 69.67 7.40 5.99 69.48 6.75 8.81 69.31 7.93 9.12 69.24 6.30 7.70 70.26 7.07 7.79 71.57 3 0 -14.25-999 ?-999 ?-999 ? O2 NO3 A 201s mGLY.A 123 5.80 9.40 68.58 4.88 9.09 68.82 6.89 11.43 68.29 6.44 12.04 69.26 6.08 10.39 67.54-999.99-999.99-999.99 1 0 17.95-999 ?-999 ?-999 ? O2 NO3 A 201