HEADER UNKNOWN FUNCTION 19-SEP-07 2RCD COMPND UNCHARACTERIZED PROTEIN; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PECTOBACTERIUM ATROSEPTICUM SCRI1043; SOURCE 3 ORGANISM_TAXID: 218491; SOURCE 4 STRAIN: SCRI 1043; SOURCE 5 ATCC: BAA-672; SOURCE 6 GENE: YP_051588.1, ECA3500; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 8 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 11 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 87 8 HET MSE A 106 8 HET MSE A 112 8 HET MSE A 126 8 HET MSE B 1 8 HET MSE B 87 8 HET MSE B 106 8 HET MSE B 112 8 HET MSE B 126 8 HET MSE C 1 8 HET MSE C 87 16 HET MSE C 106 8 HET MSE C 112 8 HET MSE C 126 8 HET MSE D 1 8 HET MSE D 87 13 HET MSE D 106 8 HET MSE D 112 8 HET MSE D 126 8 HET CL A 129 1 HET CL B 129 1 HET CL C 129 1 HET CL D 129 1 SITE 1 AC1 3 ILE B 56 GLU B 57 HOH B 145 SITE 1 AC2 4 GLY A 55 ILE A 56 GLU A 57 HOH A 147 SITE 1 AC3 3 GLY C 55 ILE C 56 GLU C 57 SITE 1 AC4 3 GLY D 55 ILE D 56 GLU D 57 mGLY.A 0 111.32 68.00 -68.15 111.63 67.16 -67.70 110.53 69.01 -70.28 111.31 68.38 -70.99 110.86 69.25 -68.82-999.99-999.99-999.99 1 0 22.19-999 ?-999 ?-999 ? CL CL B 129 mMETA 1 109.38 69.50 -70.73 108.81 69.95 -70.04 109.26 70.69 -72.82 108.70 71.71 -72.44 109.00 69.38 -72.13 107.54 69.03 -72.28 2 0 19.13-999 ?-999 ?-999 ? CL CL B 129 mLEU~A 2 110.15 70.67 -73.81 110.57 69.77 -73.97 109.54 71.85 -75.78 108.99 70.81 -76.14 110.47 71.85 -74.57 111.94 71.83 -74.97 3 0 18.50-999 ?-999 ?-999 ? CL CL B 129 mPRO~A 3 109.32 73.02 -76.39 109.79 73.81 -76.00 108.79 72.12 -78.71 107.89 71.47 -79.22 108.45 73.08 -77.57 108.63 74.53 -78.04 3 0 15.52-999 ?-999 ?-999 ? CL CL B 129 mASP~A 4 110.07 72.04 -79.09 110.68 72.64 -78.58 110.31 69.65 -79.89 110.22 68.85 -80.82 110.51 71.16 -80.18 111.98 71.45 -80.54 2 0 17.90-999 ?-999 ?-999 ? CL CL B 129 mASP~A 5 110.20 69.26 -78.61 110.25 70.02 -77.95 108.61 67.29 -78.54 108.37 66.08 -78.37 110.02 67.85 -78.23 110.30 67.66 -76.72 2 0 19.09-999 ?-999 ?-999 ? CL CL B 129 mVAL~A 6 107.69 68.15 -78.97 108.02 69.08 -79.06 106.17 67.27 -80.75 106.66 67.92 -81.68 106.31 67.74 -79.30 105.33 68.90 -79.00 3 0 16.07-999 ?-999 ?-999 ? CL CL B 129 mASN.A 7 105.54 66.11 -80.92 105.24 65.70 -80.06 106.54 65.23 -83.10 106.64 65.75 -84.20 105.32 65.50 -82.23 104.28 66.29 -83.02 2 0 16.99-999 ?-999 ?-999 ? CL CL B 129 mGLN~A 8 107.44 64.41 -82.59 107.26 64.11 -81.65 108.06 62.94 -84.29 107.38 62.03 -83.84 108.61 64.01 -83.36 109.75 63.58 -82.44 2 0 20.48-999 ?-999 ?-999 ? CL CL B 129 mALA~A 9 108.29 63.08 -85.59 108.91 63.84 -85.80 107.66 60.71 -86.25 106.58 60.10 -86.18 107.68 62.21 -86.60 108.32 62.45 -87.96 2 0 21.86-999 ?-999 ?-999 ? CL CL B 129 mASP~A 10 108.83 60.13 -85.98 109.61 60.76 -86.05 108.15 58.31 -84.38 107.48 57.27 -84.35 108.95 58.70 -85.63 110.43 58.31 -85.47 2 0 25.02-999 ?-999 ?-999 ? CL CL B 129 mVAL~A 11 108.19 59.14 -83.34 108.78 59.94 -83.46 105.93 58.81 -82.51 105.22 57.87 -82.17 107.41 58.83 -82.13 107.62 59.85 -80.97 3 0 23.49-999 ?-999 ?-999 ? CL CL B 129 mLEU~A 12 105.50 59.83 -83.25 106.21 60.49 -83.49 103.61 58.83 -84.62 102.44 58.46 -84.56 104.09 59.95 -83.68 103.86 61.33 -84.29 3 0 20.97-999 ?-999 ?-999 ? CL CL B 129 mALA~A 13 104.49 58.31 -85.46 105.39 58.74 -85.46 103.85 55.92 -85.46 102.83 55.26 -85.64 104.12 57.17 -86.31 105.19 56.89 -87.32 2 0 23.95-999 ?-999 ?-999 ? CL CL B 129 mASP~A 14 104.74 55.62 -84.51 105.50 56.26 -84.46 103.29 54.47 -82.86 102.55 53.49 -82.81 104.58 54.42 -83.65 105.70 54.30 -82.61 2 0 26.07-999 ?-999 ?-999 ? CL CL B 129 mVAL~A 15 103.07 55.60 -82.20 103.79 56.28 -82.28 100.61 55.71 -82.28 99.59 55.21 -81.84 101.87 55.80 -81.42 101.86 57.22 -80.81 3 0 23.59-999 ?-999 ?-999 ? CL CL B 129 mTHR~A 16 100.67 56.24 -83.50 101.56 56.59 -83.77 99.07 54.87 -84.75 97.91 54.48 -84.56 99.47 56.28 -84.34 99.65 57.20 -85.55 2 0 22.78-999 ?-999 ?-999 ? CL CL B 129 mALA~A 17 100.03 54.12 -85.28 100.91 54.57 -85.41 99.13 52.04 -84.40 98.09 51.40 -84.51 99.77 52.72 -85.63 101.05 52.01 -86.05 2 0 26.49-999 ?-999 ?-999 ? CL CL B 129 mALA~A 18 99.74 52.21 -83.24 100.56 52.78 -83.28 97.72 51.99 -81.78 96.90 51.15 -81.45 99.18 51.59 -82.01 100.04 51.92 -80.81 2 0 22.71-999 ?-999 ?-999 ? CL CL A 129 mPHE~A 19 97.40 53.26 -81.98 98.18 53.83 -82.23 95.06 53.11 -82.80 93.96 52.73 -82.40 96.04 53.77 -81.85 96.03 55.28 -82.07 3 0 22.74-999 ?-999 ?-999 ? CL CL A 129 mTYR~A 20 95.43 52.98 -84.07 96.34 53.34 -84.29 94.44 50.85 -84.81 93.43 50.24 -85.14 94.54 52.35 -85.02 94.91 52.72 -86.46 3 0 25.22-999 ?-999 ?-999 ? CL CL A 129 mARG~A 21 95.48 50.26 -84.24 96.27 50.84 -84.06 94.41 48.71 -82.72 93.61 47.77 -82.71 95.42 48.87 -83.90 96.83 48.37 -83.60 2 0 23.44-999 ?-999 ?-999 ? CL CL A 129 mTYR~A 22 94.42 49.63 -81.77 95.12 50.33 -81.90 92.03 49.78 -81.16 91.08 49.18 -80.67 93.45 49.57 -80.64 93.75 50.63 -79.59 3 0 20.31-999 ?-999 ?-999 ? CL CL A 129 mGLU~A 23 91.90 50.64 -82.17 92.77 51.04 -82.47 89.99 49.73 -83.40 88.80 49.49 -83.23 90.62 50.96 -82.78 90.77 52.04 -83.87 2 0 22.94-999 ?-999 ?-999 ? CL CL A 129 mLYS~A 24 90.81 48.99 -84.14 91.74 49.35 -84.24 90.03 46.73 -83.71 89.03 46.04 -83.86 90.40 47.78 -84.76 91.50 47.23 -85.66 2 0 24.39-999 ?-999 ?-999 ? CL CL A 129 mALA~A 25 90.85 46.57 -82.67 91.65 47.17 -82.67 89.23 45.95 -80.93 88.42 45.09 -80.62 90.53 45.57 -81.64 91.65 45.42 -80.63 2 0 21.18-999 ?-999 ?-999 ? CL CL A 129 mLEU~A 26 89.03 47.23 -80.68 89.77 47.83 -80.98 86.53 47.40 -80.81 85.55 46.90 -80.27 87.81 47.68 -80.01 87.88 49.17 -79.75 3 0 20.34-999 ?-999 ?-999 ? CL CL A 129 mTHR~A 27 86.53 47.73 -82.09 87.39 48.09 -82.45 85.05 46.07 -83.17 83.90 45.66 -83.37 85.32 47.55 -82.88 85.36 48.45 -84.14 2 0 23.86-999 ?-999 ?-999 ? CL CL A 129 mGLY~A 28 86.10 45.25 -83.18 86.97 45.72 -83.00 85.89 43.01 -82.14 85.81 41.79 -82.17 85.98 43.81 -83.42-999.99-999.99-999.99 1 0 24.11-999 ?-999 ?-999 ? CL CL A 129 mASN.A 29 85.87 43.69 -81.02 85.88 44.68 -81.15 86.94 41.98 -79.53 86.66 40.89 -79.00 85.85 43.04 -79.71 84.48 42.44 -79.38 2 0 20.80-999 ?-999 ?-999 ? CL CL A 129 mASP~A 30 88.16 42.32 -79.96 88.18 43.20 -80.43 89.89 41.83 -78.36 90.84 42.59 -78.20 89.35 41.49 -79.76 90.38 41.71 -80.87 2 0 20.00-999 ?-999 ?-999 ? CL CL A 129 mVAL~A 31 89.25 41.23 -77.36 88.52 40.63 -77.68 90.99 41.11 -75.54 91.53 41.74 -74.61 89.54 41.41 -75.94 88.54 40.57 -75.08 3 0 16.37-999 ?-999 ?-999 ? CL CL A 129 mALA~A 32 91.60 40.16 -76.23 91.01 39.71 -76.90 93.88 41.03 -76.22 94.62 41.42 -75.31 93.00 39.79 -76.04 93.38 38.74 -77.08 2 0 16.38-999 ?-999 ?-999 ? CL CL A 129 mVAL~A 33 93.75 41.65 -77.38 93.09 41.22 -77.99 94.12 44.05 -76.87 94.98 44.76 -76.40 94.50 42.85 -77.72 94.32 43.17 -79.18 3 0 17.20-999 ?-999 ?-999 ? CL CL A 129 mLEU~A 34 92.83 44.29 -76.68 92.21 43.69 -77.18 93.08 45.23 -74.41 93.43 46.25 -73.79 92.39 45.36 -75.79 90.86 45.34 -75.60 3 0 15.13-999 ?-999 ?-999 ? CL CL A 129 mASP~A 35 93.28 44.00 -73.94 92.91 43.27 -74.52 95.49 43.98 -72.87 96.18 44.50 -71.97 93.99 43.76 -72.69 93.79 42.35 -72.20 2 0 12.08-999 ?-999 ?-999 ? CL CL A 129 mGLU~A 36 96.00 43.54 -74.01 95.36 43.07 -74.62 97.74 45.27 -74.25 98.68 45.69 -73.59 97.40 43.75 -74.31 97.74 43.16 -75.69 2 0 14.10-999 ?-999 ?-999 ? CL CL A 129 mLEU~A 37 96.94 46.09 -74.91 96.11 45.65 -75.28 97.07 48.37 -73.84 97.55 49.50 -73.80 97.27 47.50 -75.06 96.51 48.08 -76.23 3 0 14.82-999 ?-999 ?-999 ? CL CL A 129 mPHE~A 38 96.34 47.87 -72.87 95.94 46.97 -73.06 97.32 48.26 -70.69 97.86 47.16 -70.72 96.15 48.58 -71.63 94.77 48.28 -71.02 3 0 11.51-999 ?-999 ?-999 ? CL CL A 129 mTRP.A 39 97.71 49.24 -69.90 97.23 50.10 -70.06 98.26 48.12 -67.87 97.16 48.29 -67.39 98.75 49.09 -68.89 99.03 50.43 -68.21 3 0 10.07-999 ?-999 ?-999 ? CL CL A 129 mHIS.A 40 99.09 47.13 -67.52 99.98 47.17 -67.98 99.14 46.51 -65.18 100.15 46.10 -64.66 98.76 46.09 -66.58 99.47 44.78 -66.94 3 0 7.55-999 ?-999 ?-999 ? CL CL A 129 mASP.A 41 98.29 47.30 -64.55 97.46 47.54 -65.05 97.32 48.12 -62.47 96.29 48.33 -63.06 98.60 47.76 -63.21 99.56 48.98 -63.34 2 0 5.67-999 ?-999 ?-999 ? CL CL A 129 mGLU.A 42 97.42 48.17 -61.15 98.32 47.93 -60.80 95.95 50.04 -60.46 94.82 50.42 -60.24 96.31 48.56 -60.32 96.59 48.23 -58.85 2 0 3.81-999 ?-999 ?-999 ? CL CL A 129 mLYS.A 43 96.91 50.87 -60.84 97.78 50.41 -61.00 96.01 52.69 -62.32 95.55 53.83 -62.50 96.70 52.33 -61.01 98.03 53.07 -60.98 2 0 7.30-999 ?-999 ?-999 ? CL CL A 129 mTHR.A 44 95.94 51.76 -63.25 96.34 50.88 -62.98 93.80 52.44 -64.36 93.09 51.81 -63.57 95.29 52.07 -64.55 95.44 50.92 -65.53 2 0 7.66-999 ?-999 ?-999 ? CL CL A 129 mVAL^A 45 93.33 53.45 -65.10 93.99 53.84 -65.74 91.22 53.98 -66.27 91.78 54.42 -67.23 91.94 53.92 -64.94 91.88 55.34 -64.32 3 0 9.58-999 ?-999 ?-999 ? CL CL A 129 mARG^A 46 89.97 53.50 -66.31 89.66 53.07 -65.46 87.77 54.08 -67.10 87.07 53.38 -66.38 89.15 53.61 -67.50 89.07 52.30 -68.31 2 0 11.57-999 ?-999 ?-999 ? CL CL A 129 mTYR^A 47 87.43 55.30 -67.52 88.17 55.79 -68.00 85.39 55.69 -68.61 85.77 56.24 -69.62 86.12 55.88 -67.31 86.21 57.35 -66.98 3 0 14.55-999 ?-999 ?-999 ? CL CL A 129 mGLY^A 48 84.37 54.86 -68.61 84.17 54.48 -67.71 82.29 55.25 -69.70 82.03 55.87 -68.68 83.62 54.56 -69.83-999.99-999.99-999.99 1 0 16.47-999 ?-999 ?-999 ? CL CL A 129 mALA.A 49 81.44 55.10 -70.73 81.79 54.49 -71.44 79.28 55.56 -69.56 78.73 56.51 -69.04 80.14 55.77 -70.80 79.39 55.32 -72.04 2 0 19.93-999 ?-999 ?-999 ? CL CL A 129 mGLY.A 50 79.22 54.33 -69.06 79.78 53.66 -69.54 79.09 53.37 -66.76 78.44 52.77 -65.91 78.38 54.03 -67.91-999.99-999.99-999.99 1 0 19.16-999 ?-999 ?-999 ? CL CL A 129 mGLU^A 51 80.42 53.46 -66.72 80.85 53.96 -67.47 82.53 53.46 -65.40 83.20 53.92 -66.34 81.15 52.85 -65.62 81.28 51.33 -65.81 2 0 15.56-999 ?-999 ?-999 ? CL CL A 129 mASN^A 52 82.94 53.41 -64.13 82.27 52.99 -63.52 85.03 52.73 -63.19 84.68 52.10 -62.18 84.21 53.92 -63.64 83.96 54.83 -62.44 2 0 13.19-999 ?-999 ?-999 ? CL CL A 129 mLEU^A 53 86.11 52.43 -63.92 86.29 53.08 -64.66 88.37 51.61 -63.15 89.06 52.41 -63.78 86.95 51.25 -63.63 87.04 50.37 -64.88 3 0 9.50-999 ?-999 ?-999 ? CL CL A 129 mTYR^A 54 88.79 50.97 -62.07 88.11 50.33 -61.72 90.88 49.89 -61.42 90.50 48.94 -60.75 90.09 51.19 -61.45 89.90 51.70 -60.02 3 0 6.89-999 ?-999 ?-999 ? CL CL A 129 mGLY~A 55 91.98 49.85 -62.14 92.15 50.69 -62.66 92.52 47.81 -63.35 91.40 47.82 -63.85 92.85 48.69 -62.18-999.99-999.99-999.99 1 0 -3.63-999 ?-999 ?-999 ? CL CL A 129s mILE~A 56 93.51 47.06 -63.80 94.36 47.17 -63.28 92.38 45.00 -64.67 91.74 44.49 -65.61 93.38 46.17 -64.94 94.79 45.64 -65.31 3 0 -4.28-999 ?-999 ?-999 ? CL CL A 129s mGLU~A 57 92.22 44.63 -63.40 92.75 45.17 -62.74 89.90 43.94 -63.35 89.17 43.19 -63.99 91.35 43.54 -63.02 91.51 43.17 -61.50 2 0 -4.03-999 ?-999 ?-999 ? CL CL A 129s mGLU~A 58 89.49 45.10 -62.89 90.17 45.58 -62.34 87.93 45.89 -64.67 86.85 45.67 -65.19 88.15 45.61 -63.17 87.88 46.90 -62.38 2 0 6.33-999 ?-999 ?-999 ? CL CL A 129 mILE~A 59 88.93 46.38 -65.36 89.76 46.54 -64.83 88.61 45.32 -67.54 87.90 45.27 -68.54 88.80 46.64 -66.79 90.01 47.42 -67.32 3 0 8.05-999 ?-999 ?-999 ? CL CL A 129 mARG~A 60 89.24 44.24 -67.07 89.81 44.41 -66.26 87.68 42.40 -67.49 87.04 41.90 -68.43 89.08 42.94 -67.71 90.10 41.97 -67.17 2 0 8.92-999 ?-999 ?-999 ? CL CL A 129 mALA~A 61 87.21 42.48 -66.26 87.86 42.83 -65.59 84.93 42.79 -66.93 84.21 42.15 -67.68 85.84 42.07 -65.94 85.49 42.44 -64.50 2 0 10.28-999 ?-999 ?-999 ? CL CL A 129 mPHE~A 62 85.01 44.13 -66.94 85.65 44.49 -66.26 84.24 44.44 -69.31 83.19 44.28 -69.93 84.24 44.97 -67.88 84.75 46.45 -67.93 3 0 12.10-999 ?-999 ?-999 ? CL CL A 129 mARG~A 63 85.42 44.16 -69.83 86.19 44.26 -69.19 84.73 42.50 -71.52 84.07 42.45 -72.54 85.56 43.74 -71.21 87.02 43.46 -71.57 2 0 13.57-999 ?-999 ?-999 ? CL CL A 129 mLEU~A 64 84.76 41.50 -70.64 85.32 41.68 -69.83 82.52 40.43 -70.66 81.73 39.80 -71.34 84.02 40.26 -70.87 84.55 39.12 -70.00 3 0 15.17-999 ?-999 ?-999 ? CL CL A 129 mALA~A 65 82.15 41.28 -69.72 82.91 41.70 -69.23 80.09 42.43 -70.50 78.86 42.50 -70.57 80.75 41.54 -69.43 80.63 42.22 -68.06 2 0 16.34-999 ?-999 ?-999 ? CL CL A 129 mARG~A 66 80.89 43.10 -71.33 81.86 42.90 -71.22 79.66 43.40 -73.54 80.19 42.46 -74.13 80.36 44.04 -72.32 81.48 44.95 -72.83 2 0 17.96-999 ?-999 ?-999 ? CL CL A 129 mPRO.A 67 78.48 43.94 -73.95 78.13 44.69 -73.39 78.58 43.70 -76.41 79.10 44.80 -76.56 77.80 43.42 -75.14 76.48 44.19 -75.17 3 0 21.77-999 ?-999 ?-999 ? CL CL A 129 mSER.A 68 78.66 42.72 -77.31 78.16 41.89 -77.08 78.67 43.56 -79.71 79.30 44.06 -80.65 79.44 42.90 -78.55 80.08 41.58 -78.99 2 0 23.15-999 ?-999 ?-999 ? CL CL A 129 mALA.A 69 77.34 43.57 -79.64 76.96 43.13 -78.83 76.69 45.71 -80.77 76.71 46.39 -79.75 76.51 44.18 -80.70 75.05 43.82 -80.50 2 0 26.57-999 ?-999 ?-999 ? CL CL A 129 mGLY.A 70 76.85 46.24 -81.98 76.89 45.56 -82.72 78.22 48.34 -81.64 78.17 49.47 -81.15 76.97 47.67 -82.20-999.99-999.99-999.99 1 0 27.47-999 ?-999 ?-999 ? CL CL A 129 mLEU.A 71 79.33 47.63 -81.70 79.21 46.70 -82.06 81.25 49.01 -82.36 82.00 49.95 -82.05 80.62 48.16 -81.27 81.57 47.03 -80.86 3 0 24.64-999 ?-999 ?-999 ? CL CL A 129 mASP.A 72 80.93 48.73 -83.62 80.29 47.96 -83.73 81.13 50.96 -84.61 80.03 51.29 -84.16 81.50 49.49 -84.75 81.04 48.95 -86.11 2 0 27.34-999 ?-999 ?-999 ? CL CL A 129 mARG.A 73 82.06 51.83 -85.00 82.89 51.42 -85.36 82.75 54.06 -85.83 83.85 53.62 -86.15 81.85 53.27 -84.89 82.15 53.71 -83.46 2 0 27.93-999 ?-999 ?-999 ? CL CL B 129 mALA^A 74 82.30 55.24 -86.26 81.37 55.45 -85.94 83.78 57.18 -86.24 83.12 57.90 -85.47 83.09 56.12 -87.11 82.22 56.78 -88.15 2 0 25.38-999 ?-999 ?-999 ? CL CL B 129 mLEU^A 75 85.11 57.26 -86.34 85.52 56.56 -86.92 85.74 59.60 -86.46 85.33 59.61 -87.65 85.87 58.31 -85.66 87.34 57.94 -85.51 3 0 21.97-999 ?-999 ?-999 ? CL CL B 129 mARG^A 76 86.12 60.68 -85.78 86.51 60.48 -84.88 86.82 62.94 -85.40 86.89 62.73 -84.17 85.98 62.02 -86.29 84.51 62.38 -86.15 2 0 18.86-999 ?-999 ?-999 ? CL CL B 129 mASN^A 77 87.47 63.94 -86.01 87.37 63.95 -87.01 89.30 64.35 -84.27 89.40 64.72 -83.10 88.25 64.94 -85.24 87.29 65.89 -84.51 2 0 15.11-999 ?-999 ?-999 ? CL CL B 129 mTHR^A 78 90.11 63.44 -84.81 89.91 63.26 -85.77 92.44 63.61 -84.03 92.93 64.11 -85.05 91.16 62.77 -84.08 91.47 61.41 -84.73 2 0 15.96-999 ?-999 ?-999 ? CL CL B 129 mVAL^A 79 92.94 63.77 -82.82 92.41 63.29 -82.12 95.07 63.59 -81.70 94.74 63.13 -80.59 94.13 64.53 -82.49 93.75 65.75 -81.60 3 0 13.66-999 ?-999 ?-999 ? CL CL B 129 mILE^A 80 96.20 63.27 -82.29 96.28 63.62 -83.23 98.47 63.38 -81.47 99.03 63.85 -82.48 97.23 62.47 -81.63 97.60 61.21 -82.44 3 0 15.93-999 ?-999 ?-999 ? CL CL B 129 mTHR^A 81 98.88 63.64 -80.23 98.33 63.18 -79.54 100.99 63.72 -79.05 100.60 63.12 -78.02 100.01 64.50 -79.91 99.60 65.75 -79.09 2 0 14.79-999 ?-999 ?-999 ? CL CL B 129 mTHR^A 82 102.26 63.74 -79.46 102.43 64.25 -80.30 104.15 64.07 -77.98 104.31 65.20 -78.45 103.30 63.05 -78.71 104.17 62.13 -79.63 2 0 17.69-999 ?-999 ?-999 ? CL CL B 129 mTYR.A 83 104.68 63.66 -76.83 104.46 62.71 -76.63 106.82 63.78 -75.67 106.85 62.81 -74.90 105.51 64.50 -75.96 104.74 64.79 -74.65 3 0 18.26-999 ?-999 ?-999 ? CL CL B 129 mGLY.A 84 107.91 64.23 -76.27 107.78 65.06 -76.83 109.14 62.21 -76.84 108.47 62.06 -77.87 109.18 63.55 -76.11-999.99-999.99-999.99 1 0 21.38-999 ?-999 ?-999 ? CL CL B 129 mHIS.A 85 109.81 61.21 -76.28 110.21 61.43 -75.39 109.04 58.80 -76.38 109.02 57.70 -76.93 109.93 59.91 -76.94 111.43 59.47 -76.99 3 0 24.35-999 ?-999 ?-999 ? CL CL B 129 mASP.A 86 108.26 59.07 -75.33 108.24 60.02 -75.03 106.16 58.32 -74.03 105.73 57.63 -73.11 107.50 57.98 -74.72 108.46 57.22 -73.78 2 0 23.07-999 ?-999 ?-999 ? CL CL A 129 mMETA 87 105.48 59.35 -74.52 105.91 59.77 -75.32 103.35 60.37 -75.05 103.84 61.14 -75.87 104.22 59.80 -73.94 104.52 60.86 -72.89 2 0 21.81-999 ?-999 ?-999 ? CL CL B 129 mALA.A 88 102.08 59.99 -75.08 101.82 59.35 -74.36 99.72 60.65 -75.59 99.32 60.01 -74.57 101.16 60.49 -76.11 101.18 59.57 -77.33 2 0 19.37-999 ?-999 ?-999 ? CL CL B 129 mVAL.A 89 98.98 61.56 -76.23 99.49 62.11 -76.90 96.82 61.59 -77.26 97.17 62.21 -78.28 97.57 61.74 -75.96 97.19 63.03 -75.23 3 0 17.19-999 ?-999 ?-999 ? CL CL B 129 mALA.A 90 95.88 60.64 -77.26 95.83 60.11 -76.41 93.63 60.86 -77.96 93.18 60.49 -76.86 95.01 60.41 -78.42 95.00 58.95 -78.84 2 0 17.71-999 ?-999 ?-999 ? CL CL B 129 mSER.A 91 93.04 61.75 -78.77 93.60 62.00 -79.55 90.91 62.14 -79.79 91.44 62.37 -80.87 91.69 62.31 -78.52 91.75 63.79 -78.22 2 0 15.95-999 ?-999 ?-999 ? CL CL B 129 mTHR.A 92 89.65 61.72 -79.68 89.36 61.51 -78.74 87.34 61.74 -80.47 86.97 61.50 -79.32 88.80 61.61 -80.86 88.97 60.24 -81.57 2 0 17.20-999 ?-999 ?-999 ? CL CL B 129 mGLU.A 93 86.54 62.21 -81.41 87.00 62.60 -82.21 84.71 60.89 -82.09 85.49 60.39 -82.91 85.11 62.14 -81.25 84.42 63.39 -81.78 2 0 18.20-999 ?-999 ?-999 ? CL CL B 129 mPHE.A 94 83.50 60.39 -81.88 82.99 60.83 -81.14 81.48 59.27 -82.68 80.84 59.80 -81.78 82.99 59.29 -82.68 83.53 57.93 -82.22 3 0 21.83-999 ?-999 ?-999 ? CL CL B 129 mTHR.A 95 80.92 58.66 -83.71 81.56 58.29 -84.38 79.15 57.09 -84.19 80.04 56.29 -84.47 79.48 58.54 -83.85 78.93 59.51 -84.95 2 0 24.53-999 ?-999 ?-999 ? CL CL B 129 mARG.A 96 77.87 56.75 -84.13 77.27 57.49 -83.82 76.14 55.53 -85.33 75.41 56.51 -85.24 77.39 55.43 -84.49 77.11 54.59 -83.24 2 0 28.33-999 ?-999 ?-999 ? CL CL B 129 mTHR.A 97 75.90 54.50 -86.13 76.61 53.79 -86.09 73.43 54.51 -86.19 72.48 55.16 -86.62 74.72 54.42 -87.00 74.71 53.11 -87.83 2 0 31.18-999 ?-999 ?-999 ? CL CL B 129 mGLY.A 98 73.40 53.86 -85.03 74.25 53.39 -84.79 71.97 55.14 -83.40 70.87 55.71 -83.44 72.21 53.86 -84.18-999.99-999.99-999.99 1 0 32.74-999 ?-999 ?-999 ? CL CL B 129 mSER.A 99 73.02 55.59 -82.70 73.85 55.05 -82.84 72.76 58.14 -82.46 73.00 58.35 -83.65 72.94 56.76 -81.82 74.18 56.83 -80.92 2 0 29.93-999 ?-999 ?-999 ? CL CL B 129 mTHR.A 100 72.32 59.06 -81.60 72.11 58.66 -80.70 73.17 61.34 -81.10 73.55 62.43 -81.54 72.15 60.48 -81.89 70.71 60.97 -81.58 2 0 28.03-999 ?-999 ?-999 ? CL CL B 129 mLYS.A 101 73.59 60.84 -79.94 73.18 59.96 -79.70 75.95 61.36 -79.69 76.21 60.42 -80.44 74.55 61.50 -79.09 74.51 60.88 -77.68 2 0 25.51-999 ?-999 ?-999 ? CL CL B 129 mILE.A 102 76.84 62.29 -79.36 76.47 62.98 -78.74 79.17 61.74 -78.81 79.10 62.10 -77.62 78.22 62.31 -79.86 78.66 63.75 -80.25 3 0 22.23-999 ?-999 ?-999 ? CL CL B 129 mGLY^A 103 80.04 60.84 -79.25 80.00 60.66 -80.23 82.36 60.78 -78.37 82.81 61.25 -79.42 80.97 60.18 -78.34-999.99-999.99-999.99 1 0 22.14-999 ?-999 ?-999 ? CL CL B 129 mARG^A 104 83.03 60.78 -77.22 82.53 60.40 -76.44 85.22 60.29 -76.39 84.77 59.65 -75.43 84.37 61.29 -77.13 84.43 62.63 -76.37 2 0 19.52-999 ?-999 ?-999 ? CL CL B 129 mGLN^A 105 86.46 60.15 -76.83 86.67 60.73 -77.62 88.78 59.89 -76.06 89.36 60.37 -77.02 87.42 59.24 -76.21 87.63 58.01 -77.07 2 0 20.28-999 ?-999 ?-999 ? CL CL B 129 mMETA 106 89.28 59.88 -74.84 88.69 59.49 -74.13 91.44 59.31 -73.95 91.00 58.64 -73.06 90.59 60.42 -74.59 90.48 61.65 -73.70 2 0 18.77-999 ?-999 ?-999 ? CL CL B 129 mGLN^A 107 92.67 59.15 -74.43 92.91 59.79 -75.16 94.95 58.66 -73.82 95.46 59.30 -74.74 93.58 58.12 -73.94 93.72 57.00 -74.99 2 0 18.23-999 ?-999 ?-999 ? CL CL A 129 mTHR^A 108 95.59 58.36 -72.71 95.03 57.89 -72.02 97.85 57.42 -72.67 97.65 56.45 -71.93 97.00 58.69 -72.54 97.25 59.37 -71.23 2 0 17.91-999 ?-999 ?-999 ? CL CL A 129 mTRP^A 109 98.73 57.43 -73.67 98.69 58.27 -74.21 101.05 56.60 -73.44 101.54 57.74 -73.52 99.65 56.35 -73.97 99.79 56.26 -75.47 3 0 17.98-999 ?-999 ?-999 ? CL CL A 129 mVAL^A 110 101.69 55.57 -72.89 101.12 54.75 -72.81 103.88 54.43 -73.03 103.39 53.31 -73.04 103.10 55.63 -72.46 103.26 55.69 -70.92 3 0 17.93-999 ?-999 ?-999 ? CL CL A 129 mLYS^A 111 105.09 54.67 -73.53 105.38 55.63 -73.49 106.58 52.86 -72.94 107.44 53.40 -72.28 105.91 53.60 -74.08 106.98 54.13 -75.03 2 0 19.61-999 ?-999 ?-999 ? CL CL A 129 mMETA 112 106.17 51.61 -72.74 105.44 51.33 -73.37 107.68 49.84 -72.44 107.72 49.84 -73.67 106.69 50.73 -71.72 105.58 49.81 -71.26 2 0 17.57-999 ?-999 ?-999 ? CL CL A 129 mPRO^A 113 108.45 49.03 -71.70 108.35 49.12 -70.71 108.61 47.04 -73.25 109.10 46.65 -74.29 109.35 48.08 -72.37 110.06 47.40 -71.21 3 0 19.43-999 ?-999 ?-999 ? CL CL A 129 mGLU^A 114 107.42 46.63 -72.81 107.16 47.02 -71.93 105.91 46.38 -74.80 105.43 45.68 -75.69 106.58 45.71 -73.57 105.53 45.04 -72.67 2 0 17.98-999 ?-999 ?-999 ? CL CL A 129 mGLY^A 115 105.89 47.71 -74.83 106.30 48.13 -74.02 104.45 49.66 -75.47 104.34 49.92 -74.26 105.32 48.49 -75.94-999.99-999.99-999.99 1 0 19.18-999 ?-999 ?-999 ? CL CL A 129 mTRP^A 116 103.85 50.38 -76.44 104.09 50.11 -77.37 101.72 50.92 -75.38 101.11 49.95 -75.81 102.92 51.47 -76.12 102.45 52.20 -77.37 3 0 18.74-999 ?-999 ?-999 ? CL CL A 129 mARG^A 117 101.37 51.57 -74.29 101.90 52.39 -74.11 99.44 52.24 -72.98 99.95 53.28 -72.64 100.29 51.10 -73.44 100.89 50.44 -72.19 2 0 15.21-999 ?-999 ?-999 ? CL CL A 129 mILE^A 118 98.13 52.02 -72.93 97.87 51.10 -73.24 97.15 52.93 -70.95 96.69 51.96 -70.40 97.18 53.02 -72.47 95.73 52.77 -73.03 3 0 14.26-999 ?-999 ?-999 ? CL CL A 129 mVAL^A 119 97.62 53.98 -70.29 97.98 54.68 -70.90 96.32 54.72 -68.28 96.01 54.55 -67.10 97.61 54.09 -68.83 98.82 54.89 -68.33 3 0 12.30-999 ?-999 ?-999 ? CL CL A 129 mALA^A 120 95.57 55.44 -69.11 95.94 55.52 -70.04 93.46 56.37 -69.81 94.01 56.72 -70.86 94.30 56.05 -68.63 94.53 57.34 -67.75 2 0 13.13-999 ?-999 ?-999 ? CL CL A 129 mALA^A 121 92.14 56.14 -69.69 91.87 55.76 -68.81 89.89 56.90 -70.23 89.47 56.41 -69.20 91.20 56.45 -70.80 90.97 55.26 -71.77 2 0 15.08-999 ?-999 ?-999 ? CL CL A 129 mHIS^A 122 89.25 57.84 -70.93 89.74 58.14 -71.75 87.18 58.34 -71.81 87.69 58.77 -72.86 87.97 58.39 -70.53 88.08 59.84 -70.03 3 0 17.22-999 ?-999 ?-999 ? CL CL A 129 mVAL^A 123 85.99 57.74 -71.73 85.79 57.36 -70.83 83.70 58.08 -72.31 83.29 57.67 -71.22 85.06 57.64 -72.85 84.97 56.19 -73.43 3 0 19.30-999 ?-999 ?-999 ? CL CL A 129 mSER^A 124 83.02 58.94 -73.05 83.48 59.24 -73.89 80.90 59.88 -73.82 81.42 60.06 -74.92 81.71 59.41 -72.63 81.83 60.58 -71.65 2 0 22.00-999 ?-999 ?-999 ? CL CL A 129 mLEU^A 125 79.61 60.09 -73.56 79.34 59.85 -72.62 78.42 62.04 -74.11 78.18 62.31 -72.92 78.69 60.61 -74.52 77.37 59.83 -74.48 3 0 23.85-999 ?-999 ?-999 ? CL CL B 129 mMETA 126 78.44 62.95 -75.07 78.62 62.60 -75.99 76.75 64.56 -74.38 75.86 63.95 -74.99 78.22 64.35 -74.76 78.60 65.19 -75.97 2 0 21.55-999 ?-999 ?-999 ? CL CL B 129 mSER^A 127 76.49 65.40 -73.37 77.30 65.85 -72.99 74.20 66.23 -73.96 74.35 67.38 -74.37 75.13 65.62 -72.89 75.12 66.50 -71.65 2 0 23.71-999 ?-999 ?-999 ? CL CL B 129 mGLY^B 0 110.79 55.14 -73.25 110.53 55.77 -73.98 110.68 54.60 -70.82 111.03 55.66 -70.32 111.19 54.19 -72.18-999.99-999.99-999.99 1 0 22.38-999 ?-999 ?-999 ? CL CL A 129 mMETB 1 109.86 53.75 -70.23 109.68 52.94 -70.79 109.33 52.64 -68.12 108.58 51.71 -68.39 109.26 53.96 -68.91 107.81 54.38 -69.06 2 0 19.25-999 ?-999 ?-999 ? CL CL A 129 mLEU^B 2 110.25 52.56 -67.16 110.81 53.39 -67.05 109.53 51.53 -65.10 109.14 52.63 -64.76 110.41 51.37 -66.35 111.87 51.22 -65.96 3 0 18.29-999 ?-999 ?-999 ? CL CL A 129 mPRO^B 3 109.21 50.42 -64.42 109.58 49.57 -64.80 108.86 51.41 -62.11 108.03 51.93 -61.36 108.39 50.46 -63.21 108.46 49.02 -62.70 3 0 15.40-999 ?-999 ?-999 ? CL CL A 129 mASP^B 4 110.17 51.63 -62.00 110.73 51.11 -62.65 110.45 54.04 -61.39 110.50 54.92 -60.53 110.71 52.56 -61.01 112.21 52.31 -60.80 2 0 18.13-999 ?-999 ?-999 ? CL CL A 129 mASP^B 5 110.15 54.30 -62.67 110.13 53.50 -63.26 108.45 56.12 -62.80 108.08 57.26 -63.08 109.89 55.66 -63.14 110.10 55.77 -64.66 2 0 18.98-999 ?-999 ?-999 ? CL CL A 129 mVAL^B 6 107.63 55.23 -62.25 108.02 54.33 -62.10 106.20 56.10 -60.47 106.78 55.51 -59.55 106.25 55.58 -61.91 105.30 54.38 -62.10 3 0 15.88-999 ?-999 ?-999 ? CL CL A 129 mASN^B 7 105.54 57.24 -60.30 105.18 57.62 -61.15 106.60 58.15 -58.19 106.71 57.75 -57.02 105.36 57.87 -59.00 104.35 57.09 -58.15 2 0 16.84-999 ?-999 ?-999 ? CL CL A 129 mGLN^B 8 107.53 58.88 -58.79 107.36 59.08 -59.75 108.18 60.40 -57.08 107.42 61.27 -57.48 108.70 59.33 -58.05 109.80 59.85 -59.00 2 0 20.33-999 ?-999 ?-999 ? CL CL A 129 mALA^B 9 108.57 60.31 -55.80 109.24 59.59 -55.66 108.00 62.68 -55.04 106.94 63.29 -54.87 108.07 61.18 -54.73 108.85 60.95 -53.45 2 0 21.87-999 ?-999 ?-999 ? CL CL A 129 mASP^B 10 109.11 63.25 -55.50 109.88 62.61 -55.59 108.25 65.14 -56.92 107.62 66.19 -56.80 109.18 64.69 -55.83 110.59 65.11 -56.28 2 0 24.91-999 ?-999 ?-999 ? CL CL A 129 mVAL^B 11 108.19 64.36 -57.99 108.75 63.53 -57.93 105.92 64.68 -58.77 105.18 65.57 -59.15 107.39 64.68 -59.15 107.61 63.65 -60.30 3 0 23.40-999 ?-999 ?-999 ? CL CL A 129 mLEU^B 12 105.52 63.66 -58.02 106.25 63.02 -57.80 103.73 64.55 -56.56 102.58 64.99 -56.57 104.14 63.48 -57.56 104.01 62.10 -56.93 3 0 20.83-999 ?-999 ?-999 ? CL CL A 129 mALA^B 13 104.64 64.99 -55.71 105.54 64.55 -55.79 103.97 67.34 -55.49 103.03 68.04 -55.12 104.32 66.04 -54.76 105.49 66.26 -53.78 2 0 23.71-999 ?-999 ?-999 ? CL CL A 129 mASP^B 14 104.71 67.63 -56.57 105.43 66.95 -56.75 103.19 68.79 -58.15 102.44 69.76 -58.12 104.50 68.83 -57.39 105.60 69.00 -58.44 2 0 25.75-999 ?-999 ?-999 ? CL CL A 129 mVAL^B 15 102.99 67.72 -58.91 103.73 67.06 -58.88 100.51 67.53 -58.80 99.47 68.11 -59.16 101.77 67.55 -59.70 101.81 66.22 -60.51 3 0 23.34-999 ?-999 ?-999 ? CL CL A 129 mTHR^B 16 100.61 66.89 -57.65 101.50 66.45 -57.49 99.13 68.27 -56.27 97.96 68.65 -56.29 99.48 66.86 -56.72 99.75 65.95 -55.54 2 0 22.36-999 ?-999 ?-999 ? CL CL A 129 mALA^B 17 100.12 69.08 -55.93 101.04 68.69 -55.97 99.21 71.23 -56.70 98.29 72.02 -56.50 99.82 70.45 -55.54 101.06 71.17 -54.97 2 0 26.09-999 ?-999 ?-999 ? CL CL A 129 mALA^B 18 99.72 71.02 -57.92 100.48 70.37 -57.93 97.74 71.28 -59.34 96.89 72.10 -59.61 99.18 71.71 -59.12 100.04 71.44 -60.38 2 0 22.64-999 ?-999 ?-999 ? CL CL B 129 mPHE^B 19 97.46 69.99 -59.21 98.26 69.42 -59.03 95.12 70.18 -58.39 94.04 70.56 -58.81 96.10 69.49 -59.34 96.06 67.99 -59.05 3 0 22.67-999 ?-999 ?-999 ? CL CL B 129 mTYR^B 20 95.46 70.30 -57.11 96.37 69.93 -56.89 94.47 72.47 -56.30 93.51 73.09 -55.83 94.54 70.94 -56.15 94.88 70.55 -54.72 3 0 25.10-999 ?-999 ?-999 ? CL CL B 129 mARG^B 21 95.47 73.06 -56.94 96.23 72.46 -57.21 94.38 74.68 -58.27 93.56 75.58 -58.15 95.44 74.48 -57.20 96.82 74.99 -57.62 2 0 23.35-999 ?-999 ?-999 ? CL CL B 129 mTYR^B 22 94.39 73.82 -59.30 95.16 73.18 -59.28 91.96 73.60 -59.78 91.01 74.32 -60.10 93.37 73.83 -60.37 93.67 72.75 -61.39 3 0 20.31-999 ?-999 ?-999 ? CL CL B 129 mGLU^B 23 91.84 72.62 -58.90 92.69 72.10 -58.77 90.04 73.59 -57.55 88.84 73.87 -57.64 90.59 72.33 -58.22 90.78 71.21 -57.20 2 0 22.98-999 ?-999 ?-999 ? CL CL B 129 mLYS^B 24 90.92 74.32 -56.87 91.84 73.93 -56.82 90.09 76.60 -57.34 89.08 77.27 -57.19 90.54 75.59 -56.27 91.70 76.22 -55.52 2 0 24.33-999 ?-999 ?-999 ? CL CL B 129 mALA^B 25 90.86 76.72 -58.42 91.65 76.11 -58.45 89.23 77.33 -60.11 88.45 78.21 -60.44 90.54 77.68 -59.46 91.65 77.73 -60.49 2 0 21.06-999 ?-999 ?-999 ? CL CL B 129 mLEU^B 26 88.97 76.04 -60.29 89.66 75.41 -59.94 86.50 75.89 -60.14 85.46 76.33 -60.66 87.75 75.61 -60.96 87.80 74.11 -61.25 3 0 20.40-999 ?-999 ?-999 ? CL CL B 129 mTHR^B 27 86.58 75.67 -58.86 87.48 75.40 -58.51 85.14 77.29 -57.72 83.99 77.66 -57.48 85.40 75.83 -58.05 85.51 74.96 -56.81 2 0 23.88-999 ?-999 ?-999 ? CL CL B 129 mGLY^B 28 86.19 78.10 -57.74 87.05 77.63 -57.95 86.04 80.36 -58.72 85.95 81.57 -58.69 86.10 79.54 -57.45-999.99-999.99-999.99 1 0 24.16-999 ?-999 ?-999 ? CL CL B 129 mASN^B 29 86.11 79.67 -59.86 86.20 78.68 -59.72 87.16 81.33 -61.36 86.90 82.47 -61.71 86.07 80.29 -61.17 84.68 80.89 -61.45 2 0 20.76-999 ?-999 ?-999 ? CL CL B 129 mASP^B 30 88.39 80.93 -61.08 88.45 79.98 -60.76 90.03 81.52 -62.64 90.94 80.74 -62.88 89.55 81.78 -61.21 90.60 81.40 -60.16 2 0 19.89-999 ?-999 ?-999 ? CL CL B 129 mVAL^B 31 89.36 82.20 -63.57 88.68 82.83 -63.20 91.06 82.31 -65.37 91.60 81.63 -66.23 89.60 82.04 -64.98 88.62 82.91 -65.78 3 0 16.37-999 ?-999 ?-999 ? CL CL B 129 mALA^B 32 91.70 83.26 -64.70 91.13 83.73 -64.02 93.99 82.37 -64.66 94.89 82.06 -65.41 93.10 83.58 -64.96 93.52 84.77 -64.12 2 0 16.29-999 ?-999 ?-999 ? CL CL B 129 mVAL^B 33 93.74 81.69 -63.55 93.00 82.06 -62.99 94.10 79.31 -64.09 94.95 78.56 -64.58 94.50 80.50 -63.22 94.26 80.13 -61.83 3 0 17.21-999 ?-999 ?-999 ? CL CL B 129 mLEU^B 34 92.80 79.13 -64.29 92.19 79.77 -63.81 93.08 78.15 -66.47 93.54 77.14 -66.98 92.33 78.08 -65.16 90.82 78.18 -65.35 3 0 15.17-999 ?-999 ?-999 ? CL CL B 129 mASP^B 35 93.25 79.36 -67.01 92.83 80.10 -66.49 95.51 79.31 -68.14 96.14 78.74 -69.05 93.98 79.56 -68.25 93.79 80.98 -68.72 2 0 12.08-999 ?-999 ?-999 ? CL CL B 129 mGLU^B 36 96.10 79.83 -67.08 95.49 80.36 -66.49 97.85 78.16 -66.83 98.80 77.74 -67.48 97.51 79.65 -66.80 97.86 80.25 -65.43 2 0 13.99-999 ?-999 ?-999 ? CL CL B 129 mLEU^B 37 97.03 77.36 -66.16 96.24 77.84 -65.78 97.02 75.07 -67.22 97.47 73.94 -67.24 97.27 75.93 -66.00 96.50 75.38 -64.79 3 0 14.76-999 ?-999 ?-999 ? CL CL B 129 mPHE^B 38 96.27 75.56 -68.19 95.84 76.43 -67.97 97.26 75.20 -70.38 97.78 76.32 -70.34 96.12 74.83 -69.46 94.79 75.11 -70.16 3 0 11.44-999 ?-999 ?-999 ? CL CL B 129 mTRP^B 39 97.64 74.25 -71.20 97.15 73.38 -71.09 98.17 75.41 -73.21 97.08 75.22 -73.73 98.69 74.47 -72.17 99.05 73.15 -72.80 3 0 9.98-999 ?-999 ?-999 ? CL CL B 129 mHIS^B 40 98.95 76.44 -73.47 99.79 76.46 -72.92 99.07 76.98 -75.82 100.18 77.27 -76.25 98.61 77.44 -74.46 99.27 78.77 -74.11 3 0 7.43-999 ?-999 ?-999 ? CL CL B 129 mASP^B 41 98.22 76.24 -76.52 97.34 76.07 -76.06 97.30 75.37 -78.56 96.29 75.16 -77.92 98.58 75.74 -77.84 99.50 74.51 -77.69 2 0 5.66-999 ?-999 ?-999 ? CL CL B 129 mGLU^B 42 97.35 75.31 -79.89 98.24 75.56 -80.28 95.86 73.45 -80.51 94.70 73.06 -80.59 96.21 74.91 -80.71 96.46 75.17 -82.19 2 0 3.84-999 ?-999 ?-999 ? CL CL B 129 mLYS^B 43 96.86 72.64 -80.21 97.76 73.08 -80.14 95.94 70.85 -78.68 95.48 69.73 -78.53 96.64 71.22 -80.00 97.97 70.47 -80.12 2 0 7.29-999 ?-999 ?-999 ? CL CL B 129 mTHR^B 44 95.85 71.77 -77.72 96.25 72.66 -77.96 93.73 71.05 -76.66 93.05 71.63 -77.51 95.21 71.44 -76.44 95.33 72.61 -75.49 2 0 7.67-999 ?-999 ?-999 ? CL CL B 129 mVAL^B 45 93.26 70.06 -75.91 93.90 69.71 -75.23 91.17 69.41 -74.75 91.70 68.89 -73.79 91.90 69.53 -76.10 91.92 68.15 -76.79 3 0 9.65-999 ?-999 ?-999 ? CL CL B 129 mARG^B 46 89.97 69.97 -74.68 89.73 70.51 -75.48 87.74 69.29 -73.99 87.09 69.93 -74.80 89.11 69.80 -73.52 88.93 71.09 -72.75 2 0 11.66-999 ?-999 ?-999 ? CL CL B 129 mTYR^B 47 87.37 68.09 -73.54 88.09 67.61 -73.04 85.37 67.72 -72.41 85.81 67.17 -71.41 86.05 67.53 -73.75 86.10 66.03 -74.10 3 0 14.64-999 ?-999 ?-999 ? CL CL B 129 mGLY^B 48 84.33 68.54 -72.39 84.13 68.94 -73.29 82.24 68.13 -71.33 81.97 67.56 -72.38 83.57 68.82 -71.18-999.99-999.99-999.99 1 0 16.57-999 ?-999 ?-999 ? CL CL B 129 mALA^B 49 81.42 68.19 -70.28 81.81 68.72 -69.52 79.21 67.74 -71.48 78.60 66.80 -71.96 80.08 67.54 -70.23 79.32 68.03 -68.99 2 0 20.06-999 ?-999 ?-999 ? CL CL B 129 mGLY^B 50 79.17 68.96 -72.00 79.74 69.62 -71.52 79.08 70.03 -74.25 78.44 70.71 -75.03 78.37 69.28 -73.15-999.99-999.99-999.99 1 0 19.23-999 ?-999 ?-999 ? CL CL B 129 mGLU^B 51 80.41 69.95 -74.33 80.84 69.42 -73.61 82.48 69.99 -75.68 83.08 69.39 -74.80 81.12 70.61 -75.41 81.26 72.13 -75.17 2 0 15.59-999 ?-999 ?-999 ? CL CL B 129 mASN^B 52 82.92 70.15 -76.92 82.29 70.68 -77.49 85.07 70.80 -77.84 84.84 71.37 -78.89 84.19 69.62 -77.42 83.95 68.72 -78.66 2 0 13.18-999 ?-999 ?-999 ? CL CL B 129 mLEU^B 53 86.06 71.14 -77.03 86.16 70.53 -76.24 88.34 71.94 -77.81 89.08 71.19 -77.16 86.93 72.31 -77.30 87.05 73.13 -76.01 3 0 9.52-999 ?-999 ?-999 ? CL CL B 129 mTYR^B 54 88.71 72.50 -78.96 88.01 73.09 -79.35 90.86 73.51 -79.68 90.62 74.37 -80.53 90.01 72.26 -79.59 89.81 71.77 -81.00 3 0 7.00-999 ?-999 ?-999 ? CL CL B 129 mGLY^B 55 91.87 73.60 -78.83 91.97 72.81 -78.22 92.48 75.65 -77.65 91.37 75.69 -77.11 92.76 74.76 -78.82-999.99-999.99-999.99 1 0 3.74-999 ?-999 ?-999 ? CL CL B 129 mILE^B 56 93.51 76.37 -77.23 94.34 76.27 -77.78 92.39 78.40 -76.29 91.79 78.85 -75.34 93.38 77.24 -76.07 94.77 77.79 -75.65 3 0 -4.27-999 ?-999 ?-999 ? CL CL B 129s mGLU^B 57 92.20 78.85 -77.52 92.73 78.36 -78.22 89.83 79.52 -77.58 89.07 80.22 -76.90 91.30 79.95 -77.82 91.54 80.43 -79.24 2 0 -4.10-999 ?-999 ?-999 ? CL CL B 129s mGLU^B 58 89.44 78.36 -78.12 90.13 77.94 -78.71 87.95 77.53 -76.33 86.91 77.78 -75.76 88.12 77.79 -77.85 87.92 76.48 -78.65 2 0 6.32-999 ?-999 ?-999 ? CL CL B 129 mILE^B 59 88.98 77.04 -75.66 89.81 76.88 -76.21 88.63 78.06 -73.46 87.84 78.08 -72.52 88.86 76.77 -74.24 90.08 76.02 -73.68 3 0 7.97-999 ?-999 ?-999 ? CL CL B 129 mARG^B 60 89.31 79.14 -73.86 89.91 78.99 -74.65 87.73 81.03 -73.31 87.15 81.58 -72.35 89.14 80.43 -73.17 90.15 81.42 -73.69 2 0 8.90-999 ?-999 ?-999 ? CL CL B 129 mALA^B 61 87.19 80.94 -74.51 87.78 80.52 -75.20 84.90 80.69 -73.82 84.03 81.31 -73.23 85.85 81.40 -74.76 85.47 81.12 -76.22 2 0 10.37-999 ?-999 ?-999 ? CL CL B 129 mPHE^B 62 85.09 79.39 -73.67 85.86 79.04 -74.22 84.31 79.00 -71.35 83.29 79.08 -70.67 84.27 78.55 -72.81 84.67 77.06 -72.96 3 0 12.23-999 ?-999 ?-999 ? CL CL B 129 mARG^B 63 85.49 79.36 -70.89 86.24 79.31 -71.54 84.80 81.01 -69.25 84.19 81.11 -68.20 85.62 79.78 -69.53 87.07 80.04 -69.19 2 0 13.70-999 ?-999 ?-999 ? CL CL B 129 mLEU^B 64 84.74 81.93 -70.21 85.23 81.71 -71.05 82.51 83.05 -70.22 81.73 83.79 -69.62 84.01 83.18 -70.00 84.63 84.29 -70.83 3 0 15.20-999 ?-999 ?-999 ? CL CL B 129 mALA^B 65 82.11 82.10 -71.06 82.85 81.57 -71.47 80.06 81.00 -70.25 78.83 80.95 -70.13 80.70 81.87 -71.34 80.55 81.21 -72.70 2 0 16.44-999 ?-999 ?-999 ? CL CL B 129 mARG^B 66 80.87 80.32 -69.45 81.85 80.51 -69.58 79.60 80.04 -67.29 80.03 81.09 -66.82 80.34 79.37 -68.47 81.46 78.47 -67.93 2 0 18.06-999 ?-999 ?-999 ? CL CL B 129 mPRO^B 67 78.43 79.46 -66.87 78.10 78.72 -67.46 78.59 79.73 -64.41 79.19 78.66 -64.23 77.72 79.92 -65.65 76.49 78.99 -65.57 3 0 21.92-999 ?-999 ?-999 ? CL CL B 129 mSER^B 68 78.66 80.77 -63.57 78.10 81.55 -63.84 78.80 80.14 -61.16 79.48 79.82 -60.16 79.50 80.74 -62.38 80.01 82.14 -62.05 2 0 23.15-999 ?-999 ?-999 ? CL CL B 129 mALA^B 69 77.49 79.94 -61.25 77.09 80.20 -62.13 76.77 77.87 -60.15 76.71 77.24 -61.20 76.70 79.39 -60.15 75.25 79.85 -60.26 2 0 26.53-999 ?-999 ?-999 ? CL CL B 129 mGLY^B 70 76.92 77.28 -58.96 77.00 77.93 -58.20 78.22 75.13 -59.19 78.21 73.90 -59.30 76.94 75.84 -58.79-999.99-999.99-999.99 1 0 27.47-999 ?-999 ?-999 ? CL CL B 129 mLEU^B 71 79.31 75.87 -59.40 79.17 76.85 -59.26 81.22 74.40 -58.70 82.06 73.55 -59.00 80.60 75.28 -59.79 81.62 76.36 -60.24 3 0 24.58-999 ?-999 ?-999 ? CL CL B 129 mASP^B 72 80.81 74.59 -57.45 80.10 75.29 -57.35 81.06 72.31 -56.37 79.97 71.92 -56.75 81.37 73.81 -56.33 80.87 74.36 -54.99 2 0 27.35-999 ?-999 ?-999 ? CL CL B 129 mARG^B 73 82.01 71.49 -55.93 82.82 71.96 -55.58 82.71 69.29 -54.92 83.53 69.88 -54.23 81.87 70.03 -55.97 82.25 69.55 -57.35 2 0 27.73-999 ?-999 ?-999 ? CL CL A 129 mALA^B 74 82.42 67.99 -54.77 81.68 67.68 -55.38 83.89 66.08 -54.67 83.35 65.55 -55.63 83.11 67.09 -53.84 82.12 66.37 -52.99 2 0 25.09-999 ?-999 ?-999 ? CL CL A 129 mLEU^B 75 85.15 65.83 -54.34 85.49 66.35 -53.55 85.84 63.50 -54.44 85.54 63.38 -53.24 85.94 64.85 -55.10 87.39 65.27 -55.28 3 0 21.65-999 ?-999 ?-999 ? CL CL A 129 mARG^B 76 86.09 62.48 -55.25 86.38 62.77 -56.16 86.84 60.19 -55.74 86.94 60.41 -56.97 85.96 61.08 -54.86 84.50 60.71 -55.09 2 0 18.44-999 ?-999 ?-999 ? CL CL A 129 mASN^B 77 87.45 59.17 -55.13 87.29 59.13 -54.14 89.34 58.84 -56.79 89.49 58.45 -57.93 88.28 58.20 -55.87 87.37 57.25 -56.67 2 0 14.70-999 ?-999 ?-999 ? CL CL A 129 mTHR^B 78 90.07 59.82 -56.27 89.85 60.02 -55.32 92.39 59.69 -57.11 92.89 59.19 -56.11 91.10 60.53 -57.02 91.41 61.89 -56.33 2 0 15.69-999 ?-999 ?-999 ? CL CL A 129 mVAL^B 79 92.90 59.52 -58.33 92.33 59.93 -59.05 95.04 59.78 -59.42 94.64 60.28 -60.43 94.15 58.82 -58.60 93.91 57.52 -59.45 3 0 13.44-999 ?-999 ?-999 ? CL CL A 129 mILE^B 80 96.24 60.03 -58.92 96.39 59.58 -58.04 98.51 59.99 -59.74 99.06 59.48 -58.77 97.26 60.87 -59.56 97.63 62.07 -58.67 3 0 15.70-999 ?-999 ?-999 ? CL CL A 129 mTHR^B 81 98.92 59.78 -60.99 98.37 60.22 -61.69 101.03 59.77 -62.19 100.63 60.34 -63.22 100.07 58.97 -61.29 99.62 57.71 -62.00 2 0 14.73-999 ?-999 ?-999 ? CL CL A 129 mTHR^B 82 102.31 59.81 -61.79 102.50 59.32 -60.94 104.17 59.48 -63.26 104.36 58.37 -62.78 103.32 60.51 -62.56 104.21 61.42 -61.70 2 0 17.71-999 ?-999 ?-999 ? CL CL A 129 mTYR^B 83 104.67 59.88 -64.42 104.45 60.83 -64.64 106.78 59.77 -65.54 106.80 60.84 -66.15 105.46 59.04 -65.28 104.67 58.80 -66.56 3 0 18.27-999 ?-999 ?-999 ? CL CL A 129 mGLY^B 84 107.86 59.22 -65.01 107.71 58.33 -64.56 109.07 61.18 -64.30 108.29 61.29 -63.34 109.15 59.88 -65.08-999.99-999.99-999.99 1 0 21.30-999 ?-999 ?-999 ? CL CL A 129 mHIS^B 85 109.81 62.18 -64.76 110.34 61.96 -65.58 108.96 64.58 -64.72 108.91 65.69 -64.18 109.85 63.49 -64.10 111.30 63.99 -63.99 3 0 24.17-999 ?-999 ?-999 ? CL CL A 129 mASP^B 86 108.25 64.30 -65.81 108.28 63.36 -66.13 106.11 65.06 -67.10 105.66 65.80 -67.96 107.47 65.38 -66.44 108.40 66.17 -67.38 2 0 23.06-999 ?-999 ?-999 ? CL CL B 129 mMETB 87 105.45 63.96 -66.72 105.96 63.37 -66.10 103.32 63.08 -66.09 103.86 62.36 -65.26 104.09 63.70 -67.20 104.01 62.78 -68.40 2 0 21.74-999 ?-999 ?-999 ? CL CL A 129 mALA^B 88 102.03 63.37 -66.06 101.72 63.98 -66.79 99.77 62.70 -65.60 99.44 63.27 -66.65 101.17 62.84 -65.03 101.19 63.76 -63.80 2 0 19.20-999 ?-999 ?-999 ? CL CL A 129 mVAL^B 89 98.99 61.87 -64.95 99.43 61.35 -64.22 96.86 61.85 -63.98 97.23 61.16 -63.04 97.59 61.73 -65.29 97.24 60.40 -66.00 3 0 17.18-999 ?-999 ?-999 ? CL CL A 129 mALA^B 90 95.90 62.77 -63.88 95.81 63.34 -64.70 93.63 62.53 -63.03 93.09 63.01 -64.04 95.07 62.93 -62.67 95.13 64.33 -62.19 2 0 17.51-999 ?-999 ?-999 ? CL CL A 129 mSER^B 91 93.03 61.62 -62.28 93.58 61.27 -61.52 90.92 61.23 -61.32 91.49 60.90 -60.29 91.67 61.18 -62.59 91.60 59.73 -63.07 2 0 15.90-999 ?-999 ?-999 ? CL CL A 129 mTHR^B 92 89.66 61.63 -61.38 89.34 61.87 -62.30 87.40 61.63 -60.57 87.04 61.91 -61.74 88.84 61.70 -60.19 89.04 63.04 -59.45 2 0 16.95-999 ?-999 ?-999 ? CL CL A 129 mGLU^B 93 86.58 61.22 -59.63 87.03 60.84 -58.81 84.73 62.53 -58.94 85.51 63.01 -58.10 85.14 61.32 -59.79 84.39 60.09 -59.29 2 0 18.10-999 ?-999 ?-999 ? CL CL A 129 mPHE^B 94 83.52 63.01 -59.16 83.02 62.57 -59.91 81.47 64.08 -58.41 80.89 63.50 -59.33 82.97 64.10 -58.35 83.47 65.47 -58.78 3 0 21.70-999 ?-999 ?-999 ? CL CL A 129 mTHR^B 95 80.88 64.74 -57.41 81.51 65.18 -56.77 79.11 66.25 -56.81 79.96 66.97 -56.29 79.47 64.83 -57.24 79.04 63.85 -56.13 2 0 24.38-999 ?-999 ?-999 ? CL CL A 129 mARG^B 96 77.87 66.65 -57.03 77.30 65.98 -57.50 76.16 67.84 -55.75 75.40 66.88 -55.90 77.41 67.98 -56.60 77.20 68.92 -57.78 2 0 28.20-999 ?-999 ?-999 ? CL CL A 129 mTHR^B 97 75.96 68.81 -54.86 76.65 69.53 -54.88 73.50 68.46 -54.56 72.73 67.63 -54.05 74.83 68.80 -53.92 74.58 70.19 -53.25 2 0 30.70-999 ?-999 ?-999 ? CL CL D 129 mGLY^B 98 73.24 69.14 -55.68 73.99 69.72 -56.00 71.74 67.79 -57.17 70.70 67.13 -57.05 71.95 69.04 -56.35-999.99-999.99-999.99 1 0 32.50-999 ?-999 ?-999 ? CL CL A 129 mSER^B 99 72.74 67.47 -57.99 73.55 68.05 -57.91 72.73 64.98 -58.31 73.19 64.80 -57.17 72.66 66.36 -58.93 73.74 66.47 -60.00 2 0 29.85-999 ?-999 ?-999 ? CL CL A 129 mTHR^B 100 72.25 64.02 -59.10 71.87 64.39 -59.95 73.33 61.87 -59.62 73.75 60.77 -59.27 72.27 62.59 -58.79 70.93 61.94 -59.17 2 0 27.68-999 ?-999 ?-999 ? CL CL A 129 mLYS^B 101 73.71 62.49 -60.74 73.27 63.37 -60.89 76.10 62.06 -61.13 76.39 62.96 -60.35 74.67 61.92 -61.67 74.52 62.61 -63.04 2 0 25.34-999 ?-999 ?-999 ? CL CL A 129 mILE^B 102 76.98 61.14 -61.55 76.58 60.49 -62.20 79.27 61.68 -62.20 79.22 61.27 -63.36 78.38 61.07 -61.12 78.82 59.61 -60.90 3 0 22.02-999 ?-999 ?-999 ? CL CL A 129 mGLY^B 103 80.08 62.66 -61.82 80.02 62.91 -60.86 82.33 62.62 -62.74 82.74 62.00 -61.74 80.98 63.30 -62.75-999.99-999.99-999.99 1 0 22.09-999 ?-999 ?-999 ? CL CL A 129 mARG^B 104 83.03 62.72 -63.86 82.55 63.19 -64.60 85.23 63.21 -64.66 84.84 63.86 -65.64 84.36 62.18 -63.99 84.38 60.91 -64.85 2 0 19.48-999 ?-999 ?-999 ? CL CL A 129 mGLN^B 105 86.44 63.35 -64.13 86.59 62.81 -63.31 88.74 63.49 -64.90 89.20 62.84 -63.96 87.44 64.24 -64.73 87.73 65.42 -63.83 2 0 20.19-999 ?-999 ?-999 ? CL CL A 129 mMETB 106 89.32 63.60 -66.10 88.79 64.10 -66.78 91.51 64.12 -67.01 91.11 64.72 -67.98 90.64 63.04 -66.36 90.54 61.84 -67.27 2 0 18.67-999 ?-999 ?-999 ? CL CL A 129 mGLN^B 107 92.72 64.31 -66.48 92.91 63.70 -65.71 95.01 64.75 -67.23 95.51 64.02 -66.43 93.66 65.33 -66.98 93.85 66.40 -65.90 2 0 18.33-999 ?-999 ?-999 ? CL CL B 129 mTHR^B 108 95.62 65.11 -68.33 95.05 65.67 -68.92 97.89 65.95 -68.47 97.68 66.93 -69.16 97.01 64.71 -68.62 97.13 64.13 -70.01 2 0 17.91-999 ?-999 ?-999 ? CL CL B 129 mTRP^B 109 98.82 65.90 -67.52 98.83 65.03 -67.03 101.17 66.79 -67.69 101.71 65.70 -67.53 99.73 67.01 -67.20 99.81 67.20 -65.70 3 0 18.00-999 ?-999 ?-999 ? CL CL B 129 mVAL^B 110 101.76 67.82 -68.30 101.14 68.60 -68.41 103.92 69.01 -68.10 103.41 70.12 -67.96 103.15 67.83 -68.76 103.19 67.86 -70.29 3 0 17.87-999 ?-999 ?-999 ? CL CL B 129 mLYS^B 111 105.14 68.78 -67.62 105.47 67.84 -67.71 106.61 70.61 -68.12 107.48 70.07 -68.79 105.89 69.85 -67.01 106.89 69.32 -65.98 2 0 19.58-999 ?-999 ?-999 ? CL CL B 129 mMETB 112 106.19 71.85 -68.31 105.44 72.12 -67.71 107.74 73.65 -68.51 107.76 73.64 -67.28 106.75 72.76 -69.29 105.63 73.64 -69.85 2 0 17.63-999 ?-999 ?-999 ? CL CL B 129 mPRO^B 113 108.54 74.45 -69.22 108.48 74.36 -70.22 108.70 76.38 -67.61 109.16 76.69 -66.51 109.44 75.38 -68.53 110.10 76.12 -69.68 3 0 19.58-999 ?-999 ?-999 ? CL CL B 129 mGLU^B 114 107.54 76.86 -68.06 107.32 76.55 -68.99 105.96 77.00 -66.12 105.46 77.61 -65.18 106.69 77.75 -67.26 105.69 78.52 -68.15 2 0 18.17-999 ?-999 ?-999 ? CL CL B 129 mGLY^B 115 105.92 75.68 -66.21 106.32 75.31 -67.05 104.48 73.71 -65.65 104.33 73.48 -66.86 105.34 74.85 -65.16-999.99-999.99-999.99 1 0 19.14-999 ?-999 ?-999 ? CL CL B 129 mTRP^B 116 103.94 72.98 -64.68 104.23 73.25 -63.76 101.82 72.44 -65.68 101.27 73.45 -65.31 103.01 71.89 -64.94 102.56 71.22 -63.64 3 0 18.79-999 ?-999 ?-999 ? CL CL B 129 mARG^B 117 101.44 71.76 -66.76 101.99 70.94 -66.94 99.47 71.06 -68.09 99.99 70.03 -68.51 100.34 72.20 -67.60 100.90 72.91 -68.81 2 0 15.29-999 ?-999 ?-999 ? CL CL B 129 mILE^B 118 98.16 71.25 -68.03 97.90 72.12 -67.59 97.20 70.45 -70.07 96.88 71.50 -70.57 97.18 70.30 -68.54 95.74 70.66 -68.07 3 0 14.36-999 ?-999 ?-999 ? CL CL B 129 mVAL^B 119 97.61 69.39 -70.78 97.91 68.63 -70.20 96.33 68.73 -72.87 96.06 68.96 -74.04 97.61 69.35 -72.25 98.88 68.60 -72.77 3 0 12.32-999 ?-999 ?-999 ? CL CL B 129 mALA^B 120 95.58 67.96 -72.08 95.97 67.84 -71.17 93.44 67.00 -71.31 93.96 66.46 -70.37 94.31 67.35 -72.53 94.56 66.09 -73.32 2 0 13.15-999 ?-999 ?-999 ? CL CL B 129 mALA^B 121 92.15 67.33 -71.36 91.86 67.76 -72.21 89.89 66.60 -70.79 89.44 67.01 -71.85 91.23 67.08 -70.26 91.04 68.33 -69.41 2 0 15.04-999 ?-999 ?-999 ? CL CL B 129 mHIS^B 122 89.27 65.67 -70.08 89.78 65.39 -69.26 87.15 65.08 -69.18 87.59 64.50 -68.18 87.98 65.12 -70.46 88.16 63.72 -71.02 3 0 17.24-999 ?-999 ?-999 ? CL CL B 129 mVAL^B 123 86.00 65.77 -69.21 85.87 66.29 -70.06 83.70 65.28 -68.69 83.33 65.61 -69.82 85.03 65.78 -68.13 84.84 67.19 -67.52 3 0 19.39-999 ?-999 ?-999 ? CL CL B 129 mSER^B 124 82.96 64.51 -67.91 83.35 64.31 -67.01 80.87 63.44 -67.25 81.44 63.11 -66.19 81.67 64.01 -68.38 81.86 62.86 -69.38 2 0 22.08-999 ?-999 ?-999 ? CL CL B 129 mLEU^B 125 79.56 63.28 -67.50 79.27 63.62 -68.40 78.41 61.22 -66.95 78.21 60.91 -68.13 78.66 62.67 -66.53 77.35 63.45 -66.40 3 0 23.69-999 ?-999 ?-999 ? CL CL A 129 mMETB 126 78.46 60.33 -65.98 78.63 60.69 -65.06 76.81 58.74 -66.63 75.93 59.13 -65.88 78.28 58.93 -66.28 78.66 58.10 -65.08 2 0 21.37-999 ?-999 ?-999 ? CL CL A 129 mSER^B 127 76.58 58.13 -67.79 77.41 57.85 -68.27 74.55 56.70 -67.69 75.18 55.92 -67.00 75.24 57.91 -68.31 75.33 57.74 -69.82 2 0 23.69-999 ?-999 ?-999 ? CL CL A 129 mGLY^C 0 109.96 52.50 -32.95 109.70 51.57 -32.69 110.21 54.14 -34.82 109.57 53.36 -35.51 110.33 53.90 -33.33-999.99-999.99-999.99 1 0 29.84-999 ?-999 ?-999 ? CL CL C 129 mMETC 1 110.84 55.20 -35.31 111.37 55.72 -34.64 112.06 55.30 -37.49 113.07 55.97 -37.28 110.76 55.56 -36.72 110.43 57.04 -36.82 2 0 30.38-999 ?-999 ?-999 ? CL CL C 129 mLEU^C 2 112.03 54.31 -38.38 111.18 53.79 -38.42 113.12 54.96 -40.41 112.04 55.42 -40.76 113.19 54.03 -39.20 113.25 52.56 -39.62 3 0 30.08-999 ?-999 ?-999 ? CL CL A 129 mPRO^C 3 114.26 55.28 -41.03 115.07 54.88 -40.61 113.41 55.68 -43.41 112.93 56.51 -44.14 114.28 56.14 -42.23 115.75 56.11 -42.67 3 0 29.43-999 ?-999 ?-999 ? CL CL A 129 mASP^C 4 113.25 54.38 -43.59 113.73 53.81 -42.92 110.89 53.97 -44.42 110.10 53.66 -45.30 112.42 53.83 -44.67 112.81 52.36 -44.92 2 0 25.81-999 ?-999 ?-999 ? CL CL A 129 mASP^C 5 110.48 54.42 -43.23 111.23 54.64 -42.61 108.58 56.01 -43.08 107.43 56.33 -42.77 109.07 54.57 -42.88 108.85 54.21 -41.41 2 0 25.05-999 ?-999 ?-999 ? CL CL A 129 mVAL^C 6 109.46 56.90 -43.55 110.38 56.52 -43.72 108.63 58.40 -45.23 109.28 57.90 -46.13 109.10 58.29 -43.78 110.29 59.27 -43.45 3 0 26.04-999 ?-999 ?-999 ? CL CL A 129 mASN^C 7 107.46 59.02 -45.42 107.05 59.34 -44.56 106.54 57.95 -47.49 106.97 57.79 -48.63 106.84 59.23 -46.72 107.62 60.23 -47.60 2 0 23.41-999 ?-999 ?-999 ? CL CL A 129 mGLN^C 8 105.80 57.04 -46.86 105.59 57.25 -45.91 104.33 56.40 -48.56 103.48 57.18 -48.20 105.36 55.85 -47.57 104.85 54.78 -46.59 2 0 20.22-999 ?-999 ?-999 ? CL CL A 129 mALA^C 9 104.48 56.04 -49.83 105.21 55.38 -49.97 102.16 56.67 -50.61 101.60 57.77 -50.58 103.65 56.58 -50.92 103.86 55.75 -52.15 2 0 17.64-999 ?-999 ?-999 ? CL CL A 129 mASP^C 10 101.54 55.53 -50.34 102.14 54.73 -50.32 99.63 56.31 -48.95 98.57 56.94 -49.04 100.10 55.47 -50.11 99.63 54.02 -49.94 2 0 15.77-999 ?-999 ?-999 ? CL CL A 129 mVAL^C 11 100.41 56.33 -47.88 101.23 55.77 -47.95 100.09 58.62 -47.04 99.20 59.38 -46.64 100.05 57.13 -46.69 101.03 56.88 -45.56 3 0 19.18-999 ?-999 ?-999 ? CL CL A 129 mLEU^C 12 101.13 59.00 -47.78 101.76 58.27 -48.02 100.23 60.85 -49.14 99.82 61.99 -49.05 101.33 60.38 -48.21 102.70 60.55 -48.88 3 0 20.75-999 ?-999 ?-999 ? CL CL A 129 mALA^C 13 99.74 59.97 -50.01 100.19 59.08 -49.99 97.35 60.61 -50.16 96.66 61.56 -50.49 98.64 60.32 -50.92 98.42 59.22 -51.99 2 0 18.33-999 ?-999 ?-999 ? CL CL A 129 mASP^C 14 97.05 59.82 -49.13 97.73 59.10 -48.95 95.85 61.31 -47.54 94.87 62.03 -47.47 95.81 60.03 -48.35 95.50 58.88 -47.37 2 0 19.14-999 ?-999 ?-999 ? CL CL A 129 mVAL^C 15 96.98 61.58 -46.91 97.72 60.92 -47.05 97.11 64.02 -46.92 96.60 65.05 -46.49 97.09 62.77 -46.08 98.34 62.79 -45.18 3 0 22.82-999 ?-999 ?-999 ? CL CL A 129 mTHR^C 16 97.73 63.97 -48.09 98.16 63.10 -48.31 96.35 65.52 -49.36 95.95 66.66 -49.26 97.77 65.15 -48.94 98.70 64.98 -50.14 2 0 23.18-999 ?-999 ?-999 ? CL CL A 129 mALA^C 17 95.56 64.53 -49.77 96.02 63.64 -49.81 93.40 65.36 -48.92 92.62 66.29 -49.11 94.16 64.74 -50.11 93.52 63.43 -50.57 2 0 21.93-999 ?-999 ?-999 ? CL CL A 129 mALA^C 18 93.62 64.86 -47.71 94.27 64.10 -47.70 93.36 66.87 -46.29 92.53 67.72 -45.97 92.95 65.41 -46.51 93.28 64.58 -45.23 2 0 22.57-999 ?-999 ?-999 ? CL CL C 129 mPHE^C 19 94.64 67.16 -46.46 95.20 66.38 -46.74 94.52 69.51 -47.20 94.18 70.60 -46.75 95.16 68.51 -46.26 96.70 68.54 -46.41 3 0 22.55-999 ?-999 ?-999 ? CL CL C 129 mTYR^C 20 94.40 69.16 -48.47 94.76 68.25 -48.68 92.30 70.18 -49.29 91.74 71.22 -49.60 93.79 70.05 -49.47 94.15 69.65 -50.89 3 0 25.05-999 ?-999 ?-999 ? CL CL C 129 mARG^C 21 91.65 69.11 -48.82 92.22 68.30 -48.70 90.07 70.16 -47.37 89.16 70.95 -47.37 90.24 69.16 -48.51 89.72 67.77 -48.12 2 0 23.41-999 ?-999 ?-999 ? CL CL C 129 mTYR^C 22 90.96 70.14 -46.38 91.64 69.41 -46.46 91.14 72.56 -45.87 90.48 73.50 -45.46 90.93 71.14 -45.31 91.99 70.86 -44.23 3 0 20.33-999 ?-999 ?-999 ? CL CL C 129 mGLU^C 23 92.07 72.71 -46.81 92.55 71.87 -47.05 91.06 74.58 -48.10 90.84 75.79 -48.07 92.32 74.02 -47.43 93.51 73.93 -48.41 2 0 22.96-999 ?-999 ?-999 ? CL CL C 129 mLYS^C 24 90.24 73.71 -48.67 90.56 72.76 -48.65 88.02 74.58 -48.23 87.43 75.65 -48.34 88.99 74.10 -49.29 88.37 72.92 -50.03 2 0 24.25-999 ?-999 ?-999 ? CL CL C 129 mALA^C 25 87.84 73.76 -47.20 88.40 72.93 -47.22 87.30 75.40 -45.49 86.43 76.20 -45.17 86.92 74.08 -46.13 86.92 72.96 -45.09 2 0 21.04-999 ?-999 ?-999 ? CL CL C 129 mLEU^C 26 88.60 75.62 -45.30 89.21 74.90 -45.64 88.75 78.07 -45.41 88.22 79.04 -44.87 89.06 76.81 -44.64 90.57 76.76 -44.41 3 0 20.35-999 ?-999 ?-999 ? CL CL C 129 mTHR^C 27 89.09 78.07 -46.69 89.45 77.21 -47.03 87.47 79.58 -47.81 87.12 80.75 -48.07 88.92 79.28 -47.47 89.76 79.21 -48.73 2 0 23.82-999 ?-999 ?-999 ? CL CL C 129 mGLY^C 28 86.63 78.54 -47.82 87.08 77.67 -47.64 84.38 78.70 -46.81 83.16 78.75 -46.86 85.20 78.69 -48.08-999.99-999.99-999.99 1 0 24.16-999 ?-999 ?-999 ? CL CL C 129 mASN^C 29 85.06 78.66 -45.67 86.05 78.61 -45.80 83.35 77.63 -44.11 82.27 77.91 -43.60 84.43 78.68 -44.35 83.86 80.07 -44.03 2 0 20.76-999 ?-999 ?-999 ? CL CL C 129 mASP^C 30 83.69 76.40 -44.46 84.60 76.34 -44.88 83.12 74.73 -42.83 83.86 73.78 -42.62 82.84 75.24 -44.25 83.14 74.18 -45.33 2 0 19.85-999 ?-999 ?-999 ? CL CL C 129 mVAL^C 31 82.52 75.40 -41.87 81.94 76.13 -42.22 82.46 73.62 -40.08 83.18 73.06 -39.23 82.69 75.11 -40.44 81.78 76.07 -39.62 3 0 16.27-999 ?-999 ?-999 ? CL CL C 129 mALA^C 32 81.47 73.00 -40.73 80.98 73.59 -41.37 82.31 70.66 -40.83 82.67 69.80 -40.02 81.13 71.60 -40.52 79.93 71.23 -41.37 2 0 16.23-999 ?-999 ?-999 ? CL CL C 129 mVAL^C 33 82.90 70.83 -42.01 82.48 71.53 -42.59 85.32 70.42 -41.60 86.11 69.54 -41.23 84.07 70.05 -42.41 84.36 70.24 -43.88 3 0 17.27-999 ?-999 ?-999 ? CL CL C 129 mLEU^C 34 85.51 71.71 -41.32 84.85 72.33 -41.74 86.51 71.44 -39.08 87.52 71.09 -38.49 86.61 72.14 -40.44 86.58 73.67 -40.26 3 0 15.14-999 ?-999 ?-999 ? CL CL C 129 mASP^C 35 85.30 71.28 -38.58 84.56 71.67 -39.14 85.36 69.09 -37.47 85.95 68.46 -36.57 85.08 70.58 -37.33 83.63 70.73 -36.85 2 0 12.08-999 ?-999 ?-999 ? CL CL C 129 mGLU^C 36 84.88 68.51 -38.56 84.38 69.12 -39.18 86.56 66.77 -38.73 86.97 65.86 -38.01 85.08 67.11 -38.79 84.55 66.73 -40.16 2 0 13.97-999 ?-999 ?-999 ? CL CL C 129 mLEU^C 37 87.35 67.55 -39.47 86.86 68.31 -39.90 89.68 67.58 -38.47 90.82 67.22 -38.52 88.78 67.32 -39.66 89.29 68.10 -40.88 3 0 14.76-999 ?-999 ?-999 ? CL CL C 129 mPHE^C 38 89.17 68.22 -37.43 88.24 68.56 -37.57 89.52 67.30 -35.20 88.37 66.85 -35.13 89.92 68.40 -36.19 89.65 69.81 -35.58 3 0 11.43-999 ?-999 ?-999 ? CL CL C 129 mTRP^C 39 90.51 66.85 -34.44 91.40 67.27 -34.60 89.32 66.35 -32.42 89.48 67.47 -31.92 90.29 65.83 -33.47 91.63 65.49 -32.84 3 0 9.97-999 ?-999 ?-999 ? CL CL C 129 mHIS^C 40 88.32 65.53 -32.11 88.34 64.64 -32.56 87.72 65.45 -29.78 87.32 64.40 -29.27 87.30 65.89 -31.18 85.97 65.26 -31.59 3 0 7.48-999 ?-999 ?-999 ? CL CL C 129 mASP^C 41 88.53 66.29 -29.16 88.75 67.12 -29.67 89.40 67.29 -27.15 89.66 68.31 -27.78 89.04 66.01 -27.85 90.28 65.09 -27.98 2 0 5.62-999 ?-999 ?-999 ? CL CL C 129 mGLU^C 42 89.36 67.23 -25.84 88.99 66.37 -25.50 91.29 68.65 -25.17 91.68 69.78 -24.94 89.81 68.28 -24.95 89.57 67.86 -23.49 2 0 3.73-999 ?-999 ?-999 ? CL CL C 129 mLYS^C 43 92.11 67.71 -25.66 91.65 66.85 -25.87 93.92 68.58 -27.18 95.07 68.97 -27.39 93.55 67.94 -25.84 94.31 66.64 -25.68 2 0 7.16-999 ?-999 ?-999 ? CL CL C 129 mTHR^C 44 92.96 68.70 -28.09 92.07 68.34 -27.83 93.71 70.81 -29.13 93.11 71.51 -28.31 93.28 69.34 -29.36 92.09 69.27 -30.29 2 0 7.62-999 ?-999 ?-999 ? CL CL C 129 mVAL^C 45 94.74 71.27 -29.83 95.14 70.62 -30.47 95.26 73.37 -30.93 95.78 72.86 -31.91 95.21 72.64 -29.62 96.65 72.71 -29.04 3 0 9.54-999 ?-999 ?-999 ? CL CL C 129 mARG^C 46 94.71 74.58 -30.95 94.19 74.82 -30.13 95.35 76.84 -31.67 94.62 77.56 -30.99 94.88 75.45 -32.12 93.61 75.58 -32.95 2 0 11.51-999 ?-999 ?-999 ? CL CL C 129 mTYR^C 47 96.59 77.15 -32.02 97.11 76.41 -32.43 96.96 79.18 -33.16 97.53 78.78 -34.16 97.15 78.47 -31.82 98.64 78.41 -31.50 3 0 14.43-999 ?-999 ?-999 ? CL CL C 129 mGLY^C 48 96.13 80.22 -33.17 95.73 80.41 -32.27 96.61 82.30 -34.36 97.37 82.54 -33.44 95.85 81.00 -34.38-999.99-999.99-999.99 1 0 16.40-999 ?-999 ?-999 ? CL CL C 129 mALA^C 49 96.37 83.15 -35.35 95.66 82.86 -35.99 96.92 85.32 -34.25 97.88 85.90 -33.78 97.10 84.42 -35.47 96.69 85.13 -36.72 2 0 19.91-999 ?-999 ?-999 ? CL CL C 129 mGLY^C 50 95.70 85.42 -33.72 95.02 84.85 -34.19 94.67 85.58 -31.43 93.99 86.26 -30.67 95.41 86.26 -32.58-999.99-999.99-999.99 1 0 19.22-999 ?-999 ?-999 ? CL CL C 129 mGLU^C 51 94.78 84.26 -31.29 95.33 83.82 -32.00 94.74 82.18 -29.96 95.25 81.55 -30.91 94.13 83.56 -30.18 92.62 83.43 -30.40 2 0 15.60-999 ?-999 ?-999 ? CL CL C 129 mASN^C 52 94.71 81.75 -28.69 94.29 82.40 -28.07 94.07 79.67 -27.80 93.42 80.10 -26.85 95.25 80.45 -28.26 96.20 80.63 -27.08 2 0 13.23-999 ?-999 ?-999 ? CL CL C 129 mLEU^C 53 93.79 78.54 -28.45 94.48 78.31 -29.14 92.95 76.28 -27.71 93.77 75.60 -28.31 92.59 77.71 -28.16 91.68 77.62 -29.39 3 0 9.52-999 ?-999 ?-999 ? CL CL C 129 mTYR^C 54 92.31 75.85 -26.63 91.67 76.51 -26.24 91.20 73.78 -26.08 90.20 74.28 -25.58 92.54 74.54 -26.08 93.10 74.68 -24.68 3 0 6.91-999 ?-999 ?-999 ? CL CL C 129 mGLY^C 55 91.20 72.61 -26.69 92.08 72.35 -27.08 89.15 72.08 -27.98 89.21 73.19 -28.54 90.01 71.78 -26.77-999.99-999.99-999.99 1 0 -3.60-999 ?-999 ?-999 ? CL CL C 129s mILE^C 56 88.37 71.08 -28.38 88.44 70.26 -27.81 86.35 72.22 -29.31 85.92 72.89 -30.26 87.49 71.21 -29.55 86.90 69.81 -29.99 3 0 -4.25-999 ?-999 ?-999 ? CL CL C 129s mGLU^C 57 85.92 72.36 -28.07 86.41 71.81 -27.39 85.21 74.72 -28.04 84.47 75.44 -28.72 84.82 73.26 -27.74 84.37 73.05 -26.27 2 0 -4.13-999 ?-999 ?-999 ? CL CL C 129s mGLU^C 58 86.37 75.14 -27.56 86.85 74.47 -27.00 87.13 76.68 -29.35 86.81 77.73 -29.91 86.87 76.48 -27.85 88.17 76.75 -27.08 2 0 6.38-999 ?-999 ?-999 ? CL CL C 129 mILE^C 59 87.71 75.68 -30.00 87.95 74.90 -29.43 86.63 75.94 -32.19 86.60 76.67 -33.19 87.95 75.75 -31.42 88.72 74.53 -31.93 3 0 8.01-999 ?-999 ?-999 ? CL CL C 129 mARG^C 60 85.56 75.31 -31.74 85.70 74.74 -30.93 83.75 76.90 -32.23 83.25 77.51 -33.17 84.27 75.48 -32.40 83.25 74.50 -31.86 2 0 8.95-999 ?-999 ?-999 ? CL CL C 129 mALA^C 61 83.83 77.41 -31.01 84.18 76.77 -30.32 84.14 79.72 -31.73 83.50 80.51 -32.42 83.43 78.79 -30.72 83.83 79.14 -29.32 2 0 10.38-999 ?-999 ?-999 ? CL CL C 129 mPHE^C 62 85.45 79.55 -31.84 85.83 78.83 -31.26 85.74 80.37 -34.17 85.60 81.44 -34.74 86.27 80.35 -32.74 87.73 79.90 -32.72 3 0 12.24-999 ?-999 ?-999 ? CL CL C 129 mARG^C 63 85.43 79.20 -34.72 85.56 78.41 -34.12 83.70 79.92 -36.32 83.61 80.61 -37.32 84.95 79.10 -36.08 84.66 77.65 -36.49 2 0 13.81-999 ?-999 ?-999 ? CL CL C 129 mLEU^C 64 82.74 79.85 -35.41 82.94 79.25 -34.63 81.70 82.07 -35.25 80.96 82.88 -35.78 81.51 80.60 -35.56 80.41 79.98 -34.71 3 0 13.58-999 ?-999 ?-999 ? CL CL D 129 mALA^C 65 82.66 82.43 -34.41 83.20 81.67 -34.04 83.71 84.52 -35.17 83.72 85.73 -35.29 82.88 83.84 -34.09 83.60 83.98 -32.74 2 0 14.06-999 ?-999 ?-999 ? CL CL D 129 mARG^C 66 84.41 83.72 -35.95 84.25 82.74 -35.81 84.63 84.92 -38.13 83.63 84.37 -38.61 85.33 84.26 -36.93 86.28 83.16 -37.41 2 0 17.76-999 ?-999 ?-999 ? CL CL D 129 mPRO^C 67 85.13 86.10 -38.58 85.88 86.48 -38.04 84.89 85.97 -41.06 85.98 85.40 -41.18 84.58 86.76 -39.78 85.31 88.11 -39.81 3 0 19.94-999 ?-999 ?-999 ? CL CL D 129 mSER^C 68 83.95 85.95 -41.99 83.14 86.49 -41.77 84.77 85.97 -44.38 85.18 85.39 -45.39 84.11 85.18 -43.24 82.75 84.63 -43.70 2 0 21.89-999 ?-999 ?-999 ? CL CL D 129 mALA^C 69 84.86 87.29 -44.21 84.51 87.62 -43.33 86.93 87.91 -45.40 87.64 87.68 -44.44 85.43 88.16 -45.22 85.17 89.62 -44.83 2 0 25.01-999 ?-999 ?-999 ? CL CL D 129 mGLY^C 70 87.40 87.91 -46.65 86.69 88.02 -47.35 89.56 86.52 -46.51 90.79 86.53 -46.39 88.83 87.78 -46.96-999.99-999.99-999.99 1 0 27.65-999 ?-999 ?-999 ? CL CL C 129 mLEU^C 71 88.82 85.44 -46.28 87.84 85.59 -46.40 90.28 83.51 -46.95 91.09 82.63 -46.62 89.39 84.15 -45.88 88.28 83.15 -45.49 3 0 24.70-999 ?-999 ?-999 ? CL CL C 129 mASP^C 72 90.13 83.92 -48.22 89.46 84.65 -48.36 92.40 83.61 -49.20 92.79 84.66 -48.72 90.90 83.31 -49.29 90.38 83.76 -50.64 2 0 27.37-999 ?-999 ?-999 ? CL CL C 129 mARG^C 73 93.23 82.67 -49.67 92.77 81.87 -50.05 95.41 81.97 -50.68 94.80 81.10 -51.26 94.70 82.84 -49.63 95.22 82.48 -48.25 2 0 28.26-999 ?-999 ?-999 ? CL CL C 129 mALA^C 74 96.69 82.26 -50.91 97.02 83.05 -50.39 98.57 80.78 -50.96 99.16 81.40 -50.09 97.55 81.50 -51.82 98.27 82.42 -52.76 2 0 28.85-999 ?-999 ?-999 ? CL CL B 129 mLEU^C 75 98.76 79.48 -51.18 98.17 79.10 -51.90 101.08 78.74 -51.11 101.19 78.94 -52.32 99.72 78.69 -50.44 99.28 77.24 -50.30 3 0 29.28-999 ?-999 ?-999 ? CL CL C 129 mARG^C 76 102.12 78.52 -50.31 101.86 78.27 -49.38 104.42 77.78 -49.90 104.25 77.73 -48.66 103.50 78.64 -50.75 103.91 80.09 -50.56 2 0 31.00-999 ?-999 ?-999 ? CL CL B 129 mASN^C 77 105.39 77.13 -50.54 105.37 77.23 -51.53 105.80 75.28 -48.89 106.19 75.14 -47.73 106.39 76.35 -49.79 107.30 77.29 -48.98 2 0 31.75-999 ?-999 ?-999 ? CL CL C 129 mTHR^C 78 104.86 74.53 -49.45 104.70 74.74 -50.42 104.98 72.21 -48.68 105.47 71.72 -49.70 104.14 73.49 -48.73 102.77 73.21 -49.43 2 0 29.16-999 ?-999 ?-999 ? CL CL C 129 mVAL^C 79 105.16 71.70 -47.47 104.75 72.25 -46.75 104.93 69.55 -46.41 104.41 69.93 -45.37 105.89 70.46 -47.21 107.14 70.75 -46.37 3 0 28.92-999 ?-999 ?-999 ? CL CL C 129 mILE^C 80 104.65 68.37 -46.94 105.07 68.24 -47.83 104.70 66.12 -46.09 105.24 65.59 -47.09 103.82 67.39 -46.25 102.54 67.07 -47.06 3 0 27.04-999 ?-999 ?-999 ? CL CL C 129 mTHR^C 81 104.87 65.68 -44.85 104.37 66.20 -44.16 104.96 63.57 -43.64 104.33 63.98 -42.62 105.72 64.55 -44.54 107.06 64.99 -43.86 2 0 27.52-999 ?-999 ?-999 ? CL CL C 129 mTHR^C 82 105.02 62.28 -44.02 105.54 62.10 -44.85 105.34 60.40 -42.45 106.46 60.18 -42.87 104.35 61.24 -43.23 103.40 60.34 -44.09 2 0 25.69-999 ?-999 ?-999 ? CL CL A 129 mTYR^C 83 104.90 59.94 -41.29 103.97 60.21 -41.07 104.93 57.80 -40.24 103.81 57.81 -39.74 105.72 59.10 -40.42 106.01 59.85 -39.12 3 0 26.68-999 ?-999 ?-999 ? CL CL C 129 mGLY^C 84 105.49 56.70 -40.71 106.42 56.81 -41.07 103.44 55.54 -41.44 103.32 56.30 -42.42 104.77 55.44 -40.68-999.99-999.99-999.99 1 0 24.82-999 ?-999 ?-999 ? CL CL A 129 mHIS^C 85 102.44 54.82 -40.95 102.67 54.34 -40.10 100.03 55.58 -40.96 98.90 55.57 -41.47 101.14 54.74 -41.60 100.69 53.27 -41.71 3 0 22.40-999 ?-999 ?-999 ? CL CL A 129 mASP^C 86 100.29 56.32 -39.89 101.24 56.29 -39.56 99.56 58.45 -38.58 98.84 58.92 -37.72 99.20 57.11 -39.28 98.39 56.19 -38.35 2 0 22.93-999 ?-999 ?-999 ? CL CL C 129 mMETC 87 100.66 59.07 -39.01 101.14 58.56 -39.72 101.68 61.19 -39.61 102.34 60.67 -40.51 101.11 60.35 -38.47 102.14 60.12 -37.36 2 0 21.86-999 ?-999 ?-999 ? CL CL C 129 mALA^C 88 101.39 62.48 -39.56 100.82 62.75 -38.79 102.01 64.80 -40.04 101.36 65.14 -39.03 101.90 63.39 -40.59 101.03 63.37 -41.82 2 0 22.53-999 ?-999 ?-999 ? CL CL C 129 mVAL^C 89 102.91 65.57 -40.65 103.48 65.07 -41.31 102.92 67.72 -41.75 103.58 67.33 -42.74 103.05 66.99 -40.39 104.37 67.37 -39.76 3 0 22.33-999 ?-999 ?-999 ? CL CL C 129 mALA^C 90 102.01 68.69 -41.81 101.46 68.76 -40.98 102.25 70.99 -42.57 101.76 71.51 -41.58 101.85 69.57 -42.99 100.42 69.55 -43.49 2 0 23.11-999 ?-999 ?-999 ? CL CL C 129 mSER^C 91 103.20 71.57 -43.29 103.57 70.96 -43.99 103.46 73.71 -44.39 103.57 73.16 -45.48 103.64 72.95 -43.07 105.12 72.99 -42.70 2 0 24.46-999 ?-999 ?-999 ? CL CL C 129 mTHR^C 92 103.12 74.99 -44.31 102.96 75.32 -43.38 103.04 77.24 -45.13 102.69 77.63 -44.02 103.00 75.79 -45.49 101.68 75.56 -46.23 2 0 26.27-999 ?-999 ?-999 ? CL CL C 129 mGLU^C 93 103.55 78.03 -46.07 103.99 77.55 -46.83 102.21 79.91 -46.78 101.72 79.19 -47.66 103.46 79.48 -45.97 104.70 80.17 -46.54 2 0 27.87-999 ?-999 ?-999 ? CL CL C 129 mPHE^C 94 101.67 81.07 -46.46 102.06 81.52 -45.66 100.69 83.10 -47.31 101.47 83.67 -46.57 100.58 81.62 -47.29 99.17 81.18 -46.86 3 0 28.07-999 ?-999 ?-999 ? CL CL C 129 mTHR^C 95 99.95 83.71 -48.22 99.42 83.08 -48.80 98.49 85.51 -48.77 97.72 84.64 -49.12 99.92 85.14 -48.37 100.93 85.58 -49.45 2 0 30.16-999 ?-999 ?-999 ? CL CL C 129 mARG^C 96 98.14 86.79 -48.66 98.85 87.36 -48.25 97.00 88.55 -49.95 97.90 89.33 -49.68 96.81 87.29 -49.12 95.87 87.56 -47.94 2 0 30.66-999 ?-999 ?-999 ? CL CL C 129 mTHR^C 97 96.17 88.74 -50.97 95.48 88.02 -51.09 96.28 91.27 -51.04 96.94 92.25 -51.45 96.29 89.95 -51.83 95.22 90.03 -53.01 2 0 30.90-999 ?-999 ?-999 ? CL CL B 129 mGLY^C 98 95.55 91.29 -49.92 95.07 90.44 -49.72 96.80 92.81 -48.40 97.38 93.88 -48.64 95.48 92.49 -49.08-999.99-999.99-999.99 1 0 33.38-999 ?-999 ?-999 ? CL CL C 129 mSER^C 99 97.27 91.86 -47.58 96.71 91.04 -47.58 99.87 91.98 -47.48 100.01 91.56 -48.65 98.50 92.03 -46.78 98.52 90.98 -45.66 2 0 32.43-999 ?-999 ?-999 ? CL CL C 129 mTHR^C 100 100.87 92.48 -46.75 100.54 92.94 -45.92 102.93 91.30 -46.19 103.94 90.71 -46.56 102.29 92.38 -47.11 103.05 93.74 -46.97 2 0 34.40-999 ?-999 ?-999 ? CL CL C 129 mLYS^C 101 102.32 91.03 -45.03 101.50 91.58 -44.88 102.71 88.58 -44.60 101.77 88.24 -45.32 102.79 90.04 -44.06 101.98 90.17 -42.76 2 0 31.29-999 ?-999 ?-999 ? CL CL C 129 mILE^C 102 103.70 87.76 -44.25 104.40 88.20 -43.68 103.16 85.45 -43.60 103.55 85.54 -42.43 103.77 86.34 -44.67 105.24 85.86 -44.92 3 0 30.07-999 ?-999 ?-999 ? CL CL C 129 mGLY^C 103 102.21 84.61 -44.00 102.01 84.65 -44.98 102.09 82.31 -43.08 102.55 81.84 -44.13 101.51 83.72 -43.08-999.99-999.99-999.99 1 0 26.43-999 ?-999 ?-999 ? CL CL C 129 mARG^C 104 102.07 81.66 -41.91 101.70 82.20 -41.15 101.53 79.42 -41.05 100.89 79.85 -40.07 102.55 80.28 -41.76 103.83 80.19 -40.94 2 0 24.63-999 ?-999 ?-999 ? CL CL C 129 mGLN^C 105 101.40 78.18 -41.54 101.97 78.00 -42.34 101.21 75.86 -40.81 101.79 75.35 -41.77 100.51 77.19 -40.94 99.26 77.00 -41.79 2 0 21.69-999 ?-999 ?-999 ? CL CL C 129 mMETC 106 101.17 75.30 -39.61 100.71 75.84 -38.90 100.69 73.13 -38.68 100.17 73.52 -37.66 101.74 74.01 -39.35 102.97 74.14 -38.47 2 0 20.66-999 ?-999 ?-999 ? CL CL C 129 mGLN^C 107 100.44 71.95 -39.24 101.00 71.76 -40.05 100.03 69.63 -38.48 100.81 69.16 -39.28 99.44 71.00 -38.72 98.33 70.81 -39.74 2 0 18.31-999 ?-999 ?-999 ? CL CL C 129 mTHR^C 108 99.61 68.99 -37.40 99.02 69.53 -36.80 98.75 66.76 -37.24 97.80 66.95 -36.47 100.01 67.61 -37.12 100.63 67.41 -35.74 2 0 17.84-999 ?-999 ?-999 ? CL CL C 129 mTRP^C 109 98.78 65.85 -38.21 99.63 65.85 -38.72 97.95 63.51 -38.00 99.08 63.03 -38.12 97.68 64.93 -38.50 97.52 64.82 -39.99 3 0 17.89-999 ?-999 ?-999 ? CL CL C 129 mVAL^C 110 96.92 62.87 -37.44 96.10 63.45 -37.35 95.74 60.71 -37.60 94.63 61.21 -37.62 96.93 61.48 -37.01 96.91 61.38 -35.48 3 0 17.85-999 ?-999 ?-999 ? CL CL C 129 mLYS^C 111 95.95 59.50 -38.09 96.89 59.19 -38.04 94.09 57.98 -37.57 94.64 57.08 -36.96 94.84 58.73 -38.66 95.36 57.75 -39.69 2 0 19.49-999 ?-999 ?-999 ? CL CL C 129 mMETC 112 92.84 58.37 -37.34 92.55 59.13 -37.93 91.07 56.78 -37.10 91.07 56.77 -38.33 91.96 57.76 -36.34 91.04 58.80 -35.74 2 0 17.61-999 ?-999 ?-999 ? CL CL C 129 mPRO^C 113 90.27 55.97 -36.38 90.33 56.02 -35.39 88.29 55.82 -37.93 87.78 55.27 -38.89 89.37 55.08 -37.12 88.76 54.21 -36.02 3 0 19.60-999 ?-999 ?-999 ? CL CL C 129 mGLU^C 114 87.96 57.05 -37.57 88.44 57.36 -36.75 87.65 58.65 -39.46 86.97 59.22 -40.31 86.98 57.87 -38.31 86.20 58.81 -37.37 2 0 18.14-999 ?-999 ?-999 ? CL CL C 129 mGLY^C 115 88.98 58.70 -39.47 89.40 58.26 -38.67 90.88 60.19 -40.06 91.08 60.35 -38.85 89.73 59.33 -40.54-999.99-999.99-999.99 1 0 19.09-999 ?-999 ?-999 ? CL CL C 129 mTRP^C 116 91.62 60.75 -41.01 91.37 60.49 -41.94 92.18 62.89 -39.96 91.21 63.49 -40.37 92.71 61.67 -40.69 93.43 62.10 -41.95 3 0 18.64-999 ?-999 ?-999 ? CL CL C 129 mARG^C 117 92.86 63.24 -38.87 93.67 62.68 -38.72 93.59 65.22 -37.56 94.66 64.73 -37.25 92.45 64.35 -37.98 91.82 63.79 -36.70 2 0 15.11-999 ?-999 ?-999 ? CL CL C 129 mILE^C 118 93.36 66.52 -37.51 92.44 66.78 -37.80 94.29 67.39 -35.54 93.24 67.64 -34.99 94.38 67.45 -37.05 94.14 68.89 -37.58 3 0 14.21-999 ?-999 ?-999 ? CL CL C 129 mVAL^C 119 95.38 67.02 -34.88 96.16 66.79 -35.46 96.00 68.27 -32.78 95.74 68.57 -31.61 95.41 66.97 -33.41 96.14 65.72 -32.91 3 0 12.24-999 ?-999 ?-999 ? CL CL C 129 mALA^C 120 96.76 69.02 -33.58 96.86 68.65 -34.51 97.71 71.15 -34.36 98.20 70.65 -35.38 97.38 70.27 -33.15 98.65 69.98 -32.40 2 0 13.04-999 ?-999 ?-999 ? CL CL C 129 mALA^C 121 97.43 72.44 -34.28 97.02 72.72 -33.40 98.19 74.70 -34.87 97.74 75.14 -33.82 97.71 73.36 -35.40 96.50 73.56 -36.27 2 0 14.99-999 ?-999 ?-999 ? CL CL C 129 mHIS^C 122 99.11 75.33 -35.60 99.38 74.84 -36.42 99.65 77.49 -36.49 100.35 77.16 -37.46 99.66 76.63 -35.22 101.09 76.47 -34.72 3 0 17.20-999 ?-999 ?-999 ? CL CL C 129 mVAL^C 123 98.85 78.56 -36.47 98.28 78.63 -35.65 99.34 80.88 -37.00 99.01 81.27 -35.88 98.82 79.54 -37.57 97.39 79.69 -38.15 3 0 19.24-999 ?-999 ?-999 ? CL CL C 129 mSER^C 124 100.18 81.56 -37.76 100.38 81.14 -38.65 101.20 83.68 -38.47 101.38 83.18 -39.59 100.74 82.83 -37.31 101.98 82.58 -36.45 2 0 21.98-999 ?-999 ?-999 ? CL CL C 129 mLEU^C 125 101.43 84.96 -38.18 101.18 85.20 -37.24 103.42 86.22 -38.72 103.70 86.50 -37.54 101.98 85.90 -39.14 101.15 87.18 -39.20 3 0 25.51-999 ?-999 ?-999 ? CL CL C 129 mMETC 126 104.32 86.19 -39.67 103.97 86.03 -40.59 106.00 87.83 -38.90 105.43 88.76 -39.46 105.72 86.40 -39.35 106.57 86.06 -40.55 2 0 28.26-999 ?-999 ?-999 ? CL CL C 129 mSER^C 127 106.86 87.99 -37.90 107.24 87.13 -37.55 108.55 89.73 -37.93 108.65 89.98 -39.13 107.22 89.29 -37.35 107.31 89.23 -35.83 2 0 30.09-999 ?-999 ?-999 ? CL CL C 129 mGLY^D 0 49.52 97.99 -32.94 49.82 98.89 -32.63 49.20 96.43 -34.90 49.87 97.20 -35.58 49.06 96.65 -33.40-999.99-999.99-999.99 1 0 29.80-999 ?-999 ?-999 ? CL CL D 129 mMETD 1 48.55 95.39 -35.40 48.01 94.88 -34.73 47.31 95.28 -37.56 46.28 94.68 -37.23 48.62 95.03 -36.81 48.97 93.56 -36.91 2 0 30.39-999 ?-999 ?-999 ? CL CL D 129 mLEU^D 2 47.35 96.17 -38.55 48.23 96.63 -38.66 46.28 95.56 -40.66 47.36 95.11 -41.05 46.20 96.43 -39.39 46.11 97.93 -39.74 3 0 33.98-999 ?-999 ?-999 ? CL CL D 129 mPRO^D 3 45.13 95.25 -41.28 44.32 95.64 -40.83 46.01 94.75 -43.66 46.53 93.83 -44.28 45.06 94.43 -42.50 43.62 94.63 -42.97 3 0 35.36-999 ?-999 ?-999 ? CL CL D 129 mASP^D 4 46.22 96.03 -43.96 45.72 96.69 -43.39 48.61 96.33 -44.65 49.48 96.39 -45.52 47.13 96.40 -45.05 46.79 97.75 -45.68 2 0 35.99-999 ?-999 ?-999 ? CL CL D 129 mASP^D 5 48.89 96.18 -43.35 48.09 96.17 -42.75 50.81 94.66 -43.20 52.01 94.42 -43.10 50.27 96.04 -42.88 50.37 96.25 -41.36 2 0 32.46-999 ?-999 ?-999 ? CL CL D 129 mVAL^D 6 49.91 93.75 -43.58 48.98 94.11 -43.65 50.70 92.18 -45.32 50.03 92.65 -46.24 50.24 92.36 -43.88 49.03 91.44 -43.50 3 0 31.41-999 ?-999 ?-999 ? CL CL D 129 mASN^D 7 51.86 91.55 -45.49 52.28 91.27 -44.63 52.78 92.54 -47.65 52.24 92.71 -48.75 52.48 91.29 -46.81 51.70 90.24 -47.62 2 0 31.36-999 ?-999 ?-999 ? CL CL D 129 mGLN^D 8 53.63 93.41 -47.11 53.94 93.18 -46.18 55.09 94.02 -48.81 55.98 93.27 -48.43 54.08 94.59 -47.82 54.63 95.65 -46.86 2 0 32.43-999 ?-999 ?-999 ? CL CL D 129 mALA^D 9 54.90 94.35 -50.09 54.19 95.04 -50.23 57.19 93.67 -50.94 57.78 92.58 -51.04 55.69 93.75 -51.18 55.39 94.47 -52.49 2 0 33.66-999 ?-999 ?-999 ? CL CL D 129 mASP^D 10 57.79 94.82 -50.61 57.16 95.59 -50.55 59.66 94.18 -49.10 60.72 93.54 -49.09 59.23 94.94 -50.36 59.66 96.42 -50.30 2 0 31.92-999 ?-999 ?-999 ? CL CL D 129 mVAL^D 11 58.86 94.23 -48.06 58.04 94.80 -48.18 59.17 91.98 -47.10 60.02 91.24 -46.58 59.19 93.49 -46.83 58.23 93.83 -45.68 3 0 28.56-999 ?-999 ?-999 ? CL CL D 129 mLEU^D 12 58.21 91.54 -47.92 57.63 92.27 -48.28 59.14 89.61 -49.14 59.60 88.48 -48.93 58.02 90.14 -48.27 56.67 89.97 -48.93 3 0 28.85-999 ?-999 ?-999 ? CL CL D 129 mALA^D 13 59.60 90.43 -50.09 59.09 91.29 -50.14 62.05 89.88 -50.21 62.83 89.01 -50.60 60.74 90.11 -50.98 60.94 91.23 -52.00 2 0 29.86-999 ?-999 ?-999 ? CL CL D 129 mASP^D 14 62.29 90.66 -49.16 61.59 91.37 -49.02 63.44 89.16 -47.55 64.42 88.40 -47.51 63.48 90.48 -48.30 63.54 91.53 -47.18 2 0 26.70-999 ?-999 ?-999 ? CL CL D 129 mVAL^D 15 62.31 88.94 -46.88 61.62 89.65 -46.98 62.16 86.48 -46.92 62.68 85.43 -46.49 62.13 87.75 -46.06 60.80 87.82 -45.26 3 0 24.33-999 ?-999 ?-999 ? CL CL D 129 mTHR^D 16 61.61 86.57 -48.13 61.21 87.45 -48.37 63.04 85.08 -49.36 63.45 83.93 -49.22 61.61 85.42 -49.02 60.79 85.67 -50.28 2 0 26.52-999 ?-999 ?-999 ? CL CL D 129 mALA^D 17 63.83 86.08 -49.75 63.38 86.97 -49.78 66.04 85.26 -48.95 66.93 84.43 -49.24 65.23 85.88 -50.09 65.88 87.18 -50.56 2 0 26.35-999 ?-999 ?-999 ? CL CL D 129 mALA^D 18 65.77 85.66 -47.69 65.05 86.35 -47.62 66.10 83.67 -46.34 66.94 82.80 -46.20 66.51 85.11 -46.53 66.24 85.90 -45.23 2 0 22.50-999 ?-999 ?-999 ? CL CL D 129 mPHE^D 19 64.79 83.42 -46.37 64.22 84.25 -46.45 64.89 81.12 -47.29 65.30 80.03 -46.92 64.23 82.08 -46.27 62.71 82.12 -46.49 3 0 22.50-999 ?-999 ?-999 ? CL CL D 129 mTYR^D 20 64.96 81.53 -48.55 64.57 82.43 -48.72 67.07 80.50 -49.44 67.63 79.49 -49.83 65.57 80.66 -49.57 65.19 81.09 -50.98 3 0 25.11-999 ?-999 ?-999 ? CL CL D 129 mARG^D 21 67.71 81.49 -48.84 67.14 82.27 -48.59 69.36 80.38 -47.47 70.31 79.59 -47.55 69.14 81.41 -48.57 69.66 82.76 -48.15 2 0 23.41-999 ?-999 ?-999 ? CL CL D 129 mTYR^D 22 68.49 80.41 -46.45 67.83 81.16 -46.51 68.25 78.04 -45.90 68.85 77.08 -45.43 68.50 79.44 -45.36 67.42 79.72 -44.32 3 0 20.32-999 ?-999 ?-999 ? CL CL D 129 mGLU^D 23 67.36 77.92 -46.86 66.95 78.78 -47.16 68.23 76.00 -48.11 68.47 74.81 -47.97 67.02 76.61 -47.43 65.82 76.72 -48.38 2 0 22.90-999 ?-999 ?-999 ? CL CL D 129 mLYS^D 24 69.00 76.85 -48.81 68.67 77.79 -48.80 71.29 76.03 -48.53 72.05 75.12 -48.81 70.21 76.41 -49.52 70.74 77.50 -50.47 2 0 24.45-999 ?-999 ?-999 ? CL CL D 129 mALA^D 25 71.34 76.71 -47.40 70.64 77.42 -47.34 72.06 75.13 -45.61 72.97 74.34 -45.32 72.34 76.44 -46.33 72.34 77.58 -45.33 2 0 21.20-999 ?-999 ?-999 ? CL CL D 129 mLEU^D 26 70.78 74.92 -45.30 70.17 75.65 -45.58 70.57 72.47 -45.44 71.06 71.46 -44.92 70.32 73.72 -44.61 68.83 73.84 -44.31 3 0 20.29-999 ?-999 ?-999 ? CL CL D 129 mTHR^D 27 70.26 72.52 -46.73 69.94 73.41 -47.04 71.86 71.08 -47.95 72.23 69.94 -48.22 70.41 71.33 -47.57 69.47 71.38 -48.78 2 0 23.86-999 ?-999 ?-999 ? CL CL D 129 mGLY^D 28 72.66 72.13 -47.98 72.19 73.00 -47.81 74.92 72.00 -46.96 76.13 72.08 -46.99 74.11 72.03 -48.24-999.99-999.99-999.99 1 0 24.21-999 ?-999 ?-999 ? CL CL D 129 mASN^D 29 74.24 71.89 -45.82 73.26 71.82 -45.97 75.94 72.94 -44.23 77.05 72.63 -43.78 74.86 71.87 -44.48 75.38 70.46 -44.12 2 0 20.84-999 ?-999 ?-999 ? CL CL D 129 mASP^D 30 75.57 74.19 -44.52 74.64 74.25 -44.88 76.17 75.90 -42.91 75.42 76.84 -42.71 76.44 75.36 -44.32 76.16 76.40 -45.40 2 0 19.84-999 ?-999 ?-999 ? CL CL D 129 mVAL^D 31 76.82 75.28 -41.94 77.46 74.58 -42.25 76.89 77.09 -40.18 76.27 77.63 -39.26 76.61 75.61 -40.55 77.37 74.63 -39.65 3 0 16.27-999 ?-999 ?-999 ? CL CL D 129 mALA^D 32 77.80 77.71 -40.92 78.22 77.15 -41.63 76.92 79.96 -40.97 76.50 80.73 -40.11 78.15 79.10 -40.71 79.29 79.50 -41.62 2 0 16.31-999 ?-999 ?-999 ? CL CL D 129 mVAL^D 33 76.32 79.80 -42.16 76.78 79.15 -42.76 73.90 80.16 -41.63 73.13 81.02 -41.22 75.10 80.54 -42.51 74.76 80.37 -43.98 3 0 17.28-999 ?-999 ?-999 ? CL CL D 129 mLEU^D 34 73.76 78.88 -41.29 74.44 78.27 -41.69 72.75 79.18 -39.06 71.72 79.45 -38.42 72.68 78.46 -40.40 72.72 76.94 -40.18 3 0 15.04-999 ?-999 ?-999 ? CL CL D 129 mASP^D 35 73.96 79.46 -38.62 74.70 79.13 -39.22 73.96 81.70 -37.55 73.39 82.38 -36.67 74.20 80.18 -37.39 75.66 79.96 -36.93 2 0 12.07-999 ?-999 ?-999 ? CL CL D 129 mGLU^D 36 74.46 82.25 -38.65 74.98 81.64 -39.24 72.75 83.90 -38.88 72.30 84.78 -38.13 74.26 83.64 -38.94 74.78 83.96 -40.33 2 0 14.09-999 ?-999 ?-999 ? CL CL D 129 mLEU^D 37 71.97 83.09 -39.60 72.48 82.35 -40.05 69.68 83.01 -38.48 68.55 83.47 -38.44 70.53 83.26 -39.71 69.99 82.51 -40.93 3 0 14.76-999 ?-999 ?-999 ? CL CL D 129 mPHE^D 38 70.20 82.31 -37.47 71.09 81.90 -37.65 69.81 83.32 -35.28 70.94 83.86 -35.27 69.45 82.18 -36.22 69.65 80.82 -35.53 3 0 11.41-999 ?-999 ?-999 ? CL CL D 129 mTRP^D 39 68.81 83.65 -34.47 67.97 83.13 -34.61 69.90 84.23 -32.41 69.65 83.25 -31.67 68.92 84.68 -33.49 67.55 85.02 -32.91 3 0 9.96-999 ?-999 ?-999 ? CL CL D 129 mHIS^D 40 71.01 84.96 -32.33 71.07 85.70 -33.00 71.59 85.15 -29.98 71.96 86.24 -29.51 72.04 84.70 -31.37 73.33 85.39 -31.76 3 0 7.57-999 ?-999 ?-999 ? CL CL D 129 mASP^D 41 70.81 84.31 -29.32 70.57 83.47 -29.81 69.97 83.32 -27.31 69.69 82.31 -27.95 70.33 84.62 -28.00 69.10 85.54 -28.07 2 0 5.69-999 ?-999 ?-999 ? CL CL D 129 mGLU^D 42 70.01 83.40 -26.00 70.36 84.28 -25.67 68.14 82.00 -25.19 67.77 80.89 -24.84 69.60 82.36 -25.09 69.91 82.78 -23.64 2 0 3.73-999 ?-999 ?-999 ? CL CL D 129 mLYS^D 43 67.30 82.92 -25.66 67.74 83.79 -25.91 65.40 82.01 -27.10 64.24 81.65 -27.23 65.85 82.66 -25.79 65.07 83.95 -25.60 2 0 7.14-999 ?-999 ?-999 ? CL CL D 129 mTHR^D 44 66.29 81.90 -28.08 67.20 82.28 -27.86 65.58 79.82 -29.13 66.19 79.13 -28.29 65.95 81.28 -29.36 67.13 81.36 -30.31 2 0 7.71-999 ?-999 ?-999 ? CL CL D 129 mVAL^D 45 64.57 79.35 -29.84 64.18 79.99 -30.50 64.04 77.22 -30.92 63.44 77.71 -31.86 64.11 77.97 -29.63 62.67 77.90 -29.04 3 0 9.57-999 ?-999 ?-999 ? CL CL D 129 mARG^D 46 64.65 76.05 -30.99 65.22 75.84 -30.19 63.93 73.81 -31.71 64.61 73.06 -31.01 64.50 75.17 -32.14 65.80 74.96 -32.90 2 0 11.49-999 ?-999 ?-999 ? CL CL D 129 mTYR^D 47 62.67 73.52 -32.07 62.18 74.30 -32.47 62.31 71.43 -33.20 61.80 71.83 -34.24 62.08 72.20 -31.89 60.59 72.25 -31.57 3 0 14.51-999 ?-999 ?-999 ? CL CL D 129 mGLY^D 48 63.11 70.37 -33.15 63.47 70.17 -32.24 62.64 68.28 -34.30 61.92 68.04 -33.35 63.40 69.58 -34.34-999.99-999.99-999.99 1 0 16.44-999 ?-999 ?-999 ? CL CL D 129 mALA^D 49 62.81 67.45 -35.32 63.46 67.79 -36.01 62.32 65.26 -34.20 61.35 64.72 -33.68 62.13 66.16 -35.44 62.61 65.45 -36.70 2 0 19.97-999 ?-999 ?-999 ? CL CL D 129 mGLY^D 50 63.56 65.13 -33.73 64.25 65.65 -34.24 64.62 65.01 -31.44 65.29 64.35 -30.64 63.87 64.31 -32.56-999.99-999.99-999.99 1 0 19.27-999 ?-999 ?-999 ? CL CL D 129 mGLU^D 51 64.53 66.33 -31.35 63.97 66.75 -32.06 64.53 68.42 -30.01 63.90 69.00 -30.89 65.20 67.07 -30.28 66.69 67.29 -30.60 2 0 15.61-999 ?-999 ?-999 ? CL CL D 129 mASN^D 52 64.69 68.89 -28.78 65.23 68.28 -28.19 65.32 71.02 -27.89 65.97 70.70 -26.89 64.16 70.16 -28.31 63.25 69.92 -27.12 2 0 13.20-999 ?-999 ?-999 ? CL CL D 129 mLEU^D 53 65.58 72.11 -28.62 64.93 72.27 -29.36 66.37 74.36 -27.81 65.51 75.05 -28.34 66.74 72.97 -28.35 67.58 73.10 -29.61 3 0 9.54-999 ?-999 ?-999 ? CL CL D 129 mTYR^D 54 67.05 74.77 -26.75 67.76 74.13 -26.45 68.08 76.81 -26.07 69.02 76.40 -25.43 66.80 76.03 -26.09 66.32 75.75 -24.67 3 0 6.96-999 ?-999 ?-999 ? CL CL D 129 mGLY^D 55 68.13 77.93 -26.76 67.29 78.16 -27.25 70.20 78.44 -27.99 70.20 77.33 -28.50 69.35 78.74 -26.78-999.99-999.99-999.99 1 0 -3.63-999 ?-999 ?-999 ? CL CL D 129s mILE^D 56 70.93 79.45 -28.45 70.82 80.29 -27.92 72.98 78.37 -29.34 73.48 77.73 -30.28 71.81 79.33 -29.60 72.38 80.73 -30.00 3 0 -4.26-999 ?-999 ?-999 ? CL CL D 129s mGLU^D 57 73.43 78.28 -28.09 72.97 78.86 -27.42 74.04 75.94 -28.07 74.68 75.21 -28.82 74.53 77.37 -27.77 75.01 77.54 -26.32 2 0 -4.07-999 ?-999 ?-999 ? CL CL D 129s mGLU^D 58 72.87 75.57 -27.55 72.42 76.25 -26.97 72.10 74.01 -29.35 72.43 72.96 -29.90 72.34 74.23 -27.84 71.07 73.97 -27.08 2 0 6.26-999 ?-999 ?-999 ? CL CL D 129 mILE^D 59 71.55 75.00 -30.02 71.34 75.81 -29.47 72.60 74.63 -32.21 72.67 73.78 -33.06 71.29 74.88 -31.46 70.54 76.10 -31.99 3 0 8.00-999 ?-999 ?-999 ? CL CL D 129 mARG^D 60 73.65 75.36 -31.86 73.47 76.04 -31.15 75.54 73.75 -32.30 76.09 73.16 -33.25 74.95 75.16 -32.49 75.92 76.19 -31.94 2 0 8.90-999 ?-999 ?-999 ? CL CL D 129 mALA^D 61 75.47 73.23 -31.08 75.07 73.84 -30.40 75.24 70.95 -31.77 75.89 70.23 -32.53 75.96 71.88 -30.80 75.66 71.49 -29.34 2 0 10.34-999 ?-999 ?-999 ? CL CL D 129 mPHE^D 62 73.91 71.02 -31.79 73.54 71.66 -31.13 73.54 70.24 -34.17 73.61 69.20 -34.83 73.07 70.21 -32.72 71.60 70.65 -32.69 3 0 12.22-999 ?-999 ?-999 ? CL CL D 129 mARG^D 63 73.87 71.43 -34.66 73.80 72.19 -34.01 75.54 70.77 -36.33 75.62 70.12 -37.35 74.30 71.58 -36.05 74.58 73.03 -36.42 2 0 13.67-999 ?-999 ?-999 ? CL CL D 129 mLEU^D 64 76.50 70.79 -35.42 76.30 71.35 -34.61 77.57 68.54 -35.38 78.24 67.74 -36.04 77.73 70.05 -35.62 78.86 70.66 -34.79 3 0 13.76-999 ?-999 ?-999 ? CL CL C 129 mALA^D 65 76.68 68.14 -34.48 76.19 68.88 -34.02 75.66 66.03 -35.31 75.77 64.82 -35.53 76.48 66.72 -34.21 75.82 66.53 -32.87 2 0 14.20-999 ?-999 ?-999 ? CL CL C 129 mARG^D 66 74.85 66.81 -36.02 74.93 67.79 -35.80 74.63 65.59 -38.24 75.69 66.05 -38.64 73.93 66.27 -37.03 73.01 67.40 -37.50 2 0 17.97-999 ?-999 ?-999 ? CL CL C 129 mPRO^D 67 74.06 64.49 -38.79 73.24 64.17 -38.32 74.45 64.59 -41.31 73.37 65.13 -41.56 74.64 63.83 -39.99 73.87 62.50 -40.08 3 0 20.24-999 ?-999 ?-999 ? CL CL C 129 mSER^D 68 75.48 64.60 -42.15 76.26 64.07 -41.83 74.55 64.68 -44.50 73.88 65.40 -45.26 75.45 65.32 -43.44 76.88 65.43 -44.01 2 0 22.02-999 ?-999 ?-999 ? CL CL C 129 mALA^D 69 74.55 63.35 -44.55 75.10 62.94 -43.83 72.28 62.75 -45.54 71.67 62.88 -44.49 73.81 62.56 -45.54 74.14 61.10 -45.36 2 0 25.35-999 ?-999 ?-999 ? CL CL C 129 mGLY^D 70 71.69 62.76 -46.74 72.33 62.67 -47.50 69.61 64.20 -46.45 68.42 64.24 -46.14 70.24 62.89 -46.90-999.99-999.99-999.99 1 0 27.54-999 ?-999 ?-999 ? CL CL D 129 mLEU^D 71 70.40 65.26 -46.42 71.35 65.08 -46.69 69.01 67.20 -47.08 68.05 67.93 -46.71 69.92 66.57 -46.03 71.08 67.52 -45.72 3 0 24.72-999 ?-999 ?-999 ? CL CL D 129 mASP^D 72 69.27 66.92 -48.35 70.01 66.27 -48.50 67.01 67.17 -49.30 66.69 66.09 -48.81 68.49 67.54 -49.42 69.04 67.18 -50.81 2 0 27.32-999 ?-999 ?-999 ? CL CL D 129 mARG^D 73 66.12 68.08 -49.70 66.53 68.92 -50.04 63.95 68.74 -50.62 64.51 69.73 -51.06 64.68 67.85 -49.63 64.15 68.15 -48.24 2 0 28.18-999 ?-999 ?-999 ? CL CL D 129 mALA^D 74 62.71 68.38 -50.95 62.41 67.52 -50.53 60.82 69.88 -50.99 60.15 69.24 -50.18 61.88 69.17 -51.85 61.21 68.28 -52.90 2 0 30.45-999 ?-999 ?-999 ? CL CL D 129 mLEU^D 75 60.69 71.20 -51.16 61.32 71.59 -51.83 58.36 71.91 -51.10 58.29 71.65 -52.29 59.70 71.98 -50.41 60.12 73.44 -50.26 3 0 29.17-999 ?-999 ?-999 ? CL CL D 129 mARG^D 76 57.30 72.19 -50.36 57.52 72.51 -49.44 54.97 72.87 -50.01 55.13 72.93 -48.79 55.94 72.05 -50.87 55.61 70.57 -50.78 2 0 31.36-999 ?-999 ?-999 ? CL CL D 129 mASN^D 77 53.96 73.47 -50.63 53.95 73.32 -51.62 53.58 75.32 -48.97 53.15 75.49 -47.82 52.95 74.28 -49.91 52.00 73.38 -49.12 2 0 31.82-999 ?-999 ?-999 ? CL CL D 129 mTHR^D 78 54.60 76.00 -49.50 54.81 75.71 -50.43 54.47 78.33 -48.75 53.87 78.74 -49.75 55.34 77.06 -48.82 56.68 77.33 -49.57 2 0 29.13-999 ?-999 ?-999 ? CL CL D 129 mVAL^D 79 54.45 78.96 -47.58 55.04 78.52 -46.90 54.45 81.11 -46.40 54.77 80.80 -45.24 53.65 80.15 -47.29 52.34 79.76 -46.53 3 0 28.84-999 ?-999 ?-999 ? CL CL D 129 mILE^D 80 54.79 82.27 -46.94 54.50 82.37 -47.90 54.61 84.53 -46.05 54.14 85.08 -47.04 55.52 83.30 -46.21 56.83 83.70 -46.96 3 0 27.01-999 ?-999 ?-999 ? CL CL D 129 mTHR^D 81 54.35 84.94 -44.80 54.79 84.39 -44.09 54.26 87.08 -43.59 54.73 86.69 -42.52 53.52 86.11 -44.51 52.23 85.71 -43.81 2 0 27.56-999 ?-999 ?-999 ? CL CL D 129 mTHR^D 82 54.36 88.35 -44.00 53.94 88.52 -44.89 54.01 90.23 -42.46 52.88 90.44 -42.94 55.03 89.38 -43.21 55.96 90.29 -44.08 2 0 26.60-999 ?-999 ?-999 ? CL CL D 129 mTYR^D 83 54.41 90.72 -41.29 55.34 90.44 -41.05 54.31 92.90 -40.15 55.25 92.96 -39.33 53.56 91.59 -40.43 53.16 90.85 -39.15 3 0 26.77-999 ?-999 ?-999 ? CL CL D 129 mGLY^D 84 53.91 93.95 -40.86 53.12 93.77 -41.45 55.92 95.17 -41.51 56.06 94.46 -42.51 54.58 95.23 -40.77-999.99-999.99-999.99 1 0 28.05-999 ?-999 ?-999 ? CL CL D 129 mHIS^D 85 56.91 95.89 -40.97 56.67 96.34 -40.11 59.30 95.10 -40.97 60.46 95.14 -41.41 58.22 95.98 -41.60 58.69 97.46 -41.64 3 0 26.82-999 ?-999 ?-999 ? CL CL D 129 mASP^D 86 58.96 94.28 -39.96 57.99 94.27 -39.71 59.69 92.12 -38.69 60.47 91.61 -37.87 60.03 93.49 -39.32 60.79 94.39 -38.32 2 0 23.00-999 ?-999 ?-999 ? CL CL D 129 mMETD 87 58.56 91.52 -39.08 58.00 92.06 -39.71 57.61 89.38 -39.71 56.94 89.91 -40.59 58.21 90.18 -38.59 57.22 90.14 -37.42 2 0 21.90-999 ?-999 ?-999 ? CL CL D 129 mALA^D 88 57.89 88.08 -39.69 58.45 87.80 -38.91 57.29 85.77 -40.15 58.01 85.40 -39.21 57.42 87.17 -40.71 58.38 87.17 -41.91 2 0 22.61-999 ?-999 ?-999 ? CL CL D 129 mVAL^D 89 56.34 85.01 -40.70 55.72 85.51 -41.31 56.35 82.91 -41.80 55.69 83.32 -42.74 56.22 83.59 -40.44 54.92 83.17 -39.81 3 0 22.40-999 ?-999 ?-999 ? CL CL D 129 mALA^D 90 57.26 81.93 -41.89 57.78 81.80 -41.05 57.09 79.69 -42.75 57.67 79.11 -41.83 57.47 81.13 -43.09 58.91 81.21 -43.57 2 0 23.20-999 ?-999 ?-999 ? CL CL D 129 mSER^D 91 56.10 79.14 -43.46 55.71 79.74 -44.15 55.83 76.94 -44.48 55.63 77.43 -45.58 55.66 77.76 -43.22 54.20 77.72 -42.78 2 0 24.58-999 ?-999 ?-999 ? CL CL D 129 mTHR^D 92 56.24 75.69 -44.33 56.45 75.41 -43.39 56.31 73.35 -45.08 56.65 72.96 -43.97 56.38 74.82 -45.46 57.72 75.02 -46.15 2 0 26.20-999 ?-999 ?-999 ? CL CL D 129 mGLU^D 93 55.84 72.56 -46.04 55.45 73.06 -46.82 57.12 70.72 -46.76 57.63 71.51 -47.57 55.88 71.11 -45.97 54.66 70.50 -46.60 2 0 27.85-999 ?-999 ?-999 ? CL CL D 129 mPHE^D 94 57.64 69.53 -46.51 57.20 69.03 -45.76 58.76 67.51 -47.33 58.17 66.86 -46.47 58.78 69.03 -47.29 60.13 69.57 -46.79 3 0 28.03-999 ?-999 ?-999 ? CL CL D 129 mTHR^D 95 59.40 66.96 -48.36 59.79 67.62 -49.00 60.93 65.23 -49.03 61.64 66.12 -49.51 59.52 65.53 -48.53 58.47 64.97 -49.54 2 0 30.18-999 ?-999 ?-999 ? CL CL D 129 mARG^D 96 61.32 63.96 -48.91 60.63 63.39 -48.47 62.42 62.16 -50.11 61.36 61.55 -49.98 62.62 63.46 -49.36 63.55 63.25 -48.16 2 0 30.71-999 ?-999 ?-999 ? CL CL D 129 mTHR^D 97 63.42 61.77 -50.90 64.20 62.39 -50.90 63.33 59.29 -50.78 62.63 58.31 -51.05 63.35 60.51 -51.69 64.54 60.33 -52.68 2 0 33.95-999 ?-999 ?-999 ? CL CL D 129 mGLY^D 98 64.13 59.35 -49.71 64.64 60.20 -49.62 62.92 57.93 -48.03 62.55 56.75 -47.92 64.21 58.25 -48.75-999.99-999.99-999.99 1 0 32.94-999 ?-999 ?-999 ? CL CL D 129 mSER^D 99 62.22 58.97 -47.58 62.61 59.85 -47.86 59.62 58.81 -47.41 59.42 59.27 -48.54 61.01 58.85 -46.75 60.99 60.01 -45.75 2 0 32.15-999 ?-999 ?-999 ? CL CL D 129 mTHR^D 100 58.68 58.23 -46.66 59.06 57.81 -45.83 56.49 59.27 -46.13 55.38 59.68 -46.48 57.24 58.21 -46.98 56.60 56.83 -46.68 2 0 34.22-999 ?-999 ?-999 ? CL CL D 129 mLYS^D 101 57.11 59.70 -45.01 58.00 59.27 -44.87 56.64 62.09 -44.67 57.52 62.39 -45.46 56.56 60.68 -44.09 57.33 60.63 -42.76 2 0 31.22-999 ?-999 ?-999 ? CL CL D 129 mILE^D 102 55.67 62.94 -44.29 54.99 62.53 -43.70 56.26 65.18 -43.61 55.86 65.08 -42.44 55.64 64.34 -44.72 54.21 64.84 -45.01 3 0 30.01-999 ?-999 ?-999 ? CL CL D 129 mGLY^D 103 57.26 65.99 -43.97 57.50 65.92 -44.93 57.31 68.26 -43.02 56.72 68.70 -44.01 57.93 66.88 -43.02-999.99-999.99-999.99 1 0 26.33-999 ?-999 ?-999 ? CL CL D 129 mARG^D 104 57.43 68.94 -41.89 57.91 68.45 -41.17 57.92 71.18 -41.08 58.63 70.75 -40.17 56.90 70.29 -41.74 55.64 70.30 -40.87 2 0 24.55-999 ?-999 ?-999 ? CL CL D 129 mGLN^D 105 58.00 72.41 -41.56 57.39 72.59 -42.33 58.20 74.76 -40.88 57.65 75.29 -41.89 58.91 73.42 -41.00 60.14 73.61 -41.86 2 0 21.67-999 ?-999 ?-999 ? CL CL D 129 mMETD 106 58.25 75.30 -39.67 58.73 74.74 -38.99 58.70 77.47 -38.67 59.30 77.07 -37.67 57.65 76.59 -39.35 56.42 76.43 -38.45 2 0 20.61-999 ?-999 ?-999 ? CL CL D 129 mGLN^D 107 58.89 78.67 -39.20 58.29 78.85 -39.98 59.29 81.00 -38.55 58.56 81.46 -39.42 59.88 79.63 -38.69 61.01 79.79 -39.70 2 0 18.28-999 ?-999 ?-999 ? CL CL D 129 mTHR^D 108 59.67 81.65 -37.47 60.23 81.11 -36.84 60.60 83.87 -37.31 61.54 83.68 -36.52 59.33 83.04 -37.21 58.74 83.26 -35.81 2 0 17.90-999 ?-999 ?-999 ? CL CL D 129 mTRP^D 109 60.62 84.79 -38.29 59.78 84.80 -38.84 61.44 87.10 -37.99 60.30 87.50 -37.93 61.72 85.70 -38.55 61.90 85.85 -40.05 3 0 17.89-999 ?-999 ?-999 ? CL CL D 129 mVAL^D 110 62.48 87.81 -37.58 63.35 87.31 -37.63 63.58 89.97 -37.68 64.67 89.44 -37.75 62.38 89.19 -37.09 62.33 89.24 -35.54 3 0 17.94-999 ?-999 ?-999 ? CL CL D 129 mLYS^D 111 63.38 91.20 -38.13 62.44 91.51 -38.05 65.22 92.70 -37.58 64.64 93.48 -36.82 64.48 91.99 -38.71 63.94 93.01 -39.72 2 0 19.58-999 ?-999 ?-999 ? CL CL D 129 mMETD 112 66.51 92.37 -37.44 66.81 91.70 -38.12 68.25 93.91 -37.18 68.25 93.88 -38.41 67.39 92.93 -36.42 68.34 91.85 -35.90 2 0 17.70-999 ?-999 ?-999 ? CL CL D 129 mPRO^D 113 69.05 94.73 -36.47 68.96 94.68 -35.47 70.95 94.87 -38.09 71.27 95.33 -39.18 69.97 95.63 -37.18 70.71 96.33 -36.04 3 0 19.69-999 ?-999 ?-999 ? CL CL D 129 mGLU^D 114 71.38 93.69 -37.64 71.04 93.48 -36.73 71.57 92.03 -39.57 72.24 91.38 -40.36 72.26 92.81 -38.42 72.98 91.81 -37.49 2 0 18.23-999 ?-999 ?-999 ? CL CL D 129 mGLY^D 115 70.24 92.05 -39.62 69.83 92.56 -38.86 68.35 90.52 -40.12 68.19 90.40 -38.90 69.45 91.40 -40.67-999.99-999.99-999.99 1 0 19.26-999 ?-999 ?-999 ? CL CL D 129 mTRP^D 116 67.62 89.89 -41.04 67.89 90.12 -41.98 67.04 87.73 -39.97 68.00 87.11 -40.38 66.54 88.96 -40.72 65.81 88.53 -41.99 3 0 18.67-999 ?-999 ?-999 ? CL CL D 129 mARG^D 117 66.39 87.40 -38.86 65.59 87.96 -38.67 65.70 85.42 -37.54 64.65 85.91 -37.15 66.84 86.29 -38.01 67.51 86.85 -36.77 2 0 15.14-999 ?-999 ?-999 ? CL CL D 129 mILE^D 118 65.93 84.10 -37.54 66.84 83.85 -37.87 65.01 83.16 -35.58 66.05 82.90 -35.00 64.95 83.14 -37.10 65.25 81.72 -37.66 3 0 14.23-999 ?-999 ?-999 ? CL CL D 129 mVAL^D 119 63.93 83.55 -34.93 63.16 83.80 -35.52 63.32 82.33 -32.85 63.63 82.01 -31.73 63.92 83.59 -33.46 63.22 84.86 -32.94 3 0 12.26-999 ?-999 ?-999 ? CL CL D 129 mALA^D 120 62.50 81.61 -33.60 62.35 82.01 -34.51 61.61 79.52 -34.42 61.22 80.07 -35.43 61.88 80.37 -33.17 60.58 80.64 -32.40 2 0 13.11-999 ?-999 ?-999 ? CL CL D 129 mALA^D 121 61.87 78.21 -34.34 62.23 77.93 -33.45 61.13 75.95 -34.89 61.54 75.53 -33.80 61.64 77.28 -35.44 62.92 77.05 -36.22 2 0 14.99-999 ?-999 ?-999 ? CL CL D 129 mHIS^D 122 60.21 75.31 -35.63 59.94 75.82 -36.44 59.67 73.13 -36.57 59.13 73.55 -37.60 59.67 73.99 -35.28 58.26 74.12 -34.73 3 0 17.23-999 ?-999 ?-999 ? CL CL D 129 mVAL^D 123 60.30 71.96 -36.49 60.75 71.81 -35.61 59.89 69.64 -37.01 60.23 69.28 -35.89 60.35 70.98 -37.58 61.79 70.77 -38.11 3 0 19.39-999 ?-999 ?-999 ? CL CL D 129 mSER^D 124 59.11 68.91 -37.79 58.88 69.31 -38.68 58.19 66.85 -38.53 58.04 67.42 -39.61 58.66 67.61 -37.34 57.47 67.75 -36.39 2 0 22.05-999 ?-999 ?-999 ? CL CL D 129 mLEU^D 125 57.97 65.56 -38.32 58.25 65.24 -37.41 55.93 64.47 -38.87 55.63 64.54 -37.68 57.37 64.70 -39.33 58.12 63.38 -39.46 3 0 25.60-999 ?-999 ?-999 ? CL CL D 129 mMETD 126 55.04 64.20 -39.81 55.41 64.11 -40.73 53.24 62.60 -39.13 53.88 61.67 -39.59 53.64 64.04 -39.47 52.82 64.54 -40.66 2 0 28.40-999 ?-999 ?-999 ? CL CL D 129 mSER^D 127 52.17 62.47 -38.34 51.86 63.38 -38.05 51.96 60.74 -36.56 52.48 61.56 -35.79 51.48 61.20 -37.93 51.58 60.06 -38.96 2 0 30.83-999 ?-999 ?-999 ? CL CL D 129