HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 10-JUN-09 3HSA COMPND PLECKSTRIN HOMOLOGY DOMAIN; COMPND 3 CHAIN: A, B, C, D, E; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: SHEWANELLA AMAZONENSIS SB2B; SOURCE 3 ORGANISM_TAXID: 326297; SOURCE 4 GENE: SAMA_0678, YP_926556.1; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 8 13 HET MLY A 18 11 HET MLY A 38 11 HET MSE A 39 8 HET MLY A 49 11 HET MLY A 56 11 HET MLY A 62 11 HET MLY A 63 11 HET MLY A 72 11 HET MSE A 87 8 HET MLY A 92 11 HET MLY A 104 11 HET MLY A 107 11 HET MLY A 117 11 HET MSE B 8 8 HET MLY B 18 11 HET MLY B 38 11 HET MSE B 39 8 HET MLY B 49 11 HET MLY B 56 11 HET MLY B 62 5 HET MLY B 63 11 HET MLY B 72 11 HET MSE B 87 8 HET MLY B 92 11 HET MLY B 104 9 HET MLY B 107 11 HET MLY B 117 9 HET MLY C 18 5 HET MLY C 38 11 HET MSE C 39 8 HET MLY C 49 11 HET MLY C 56 11 HET MLY C 62 11 HET MLY C 63 11 HET MLY C 72 11 HET MSE C 87 8 HET MLY C 92 11 HET MLY C 104 11 HET MLY C 107 11 HET MLY C 117 11 HET MLY D 18 11 HET MLY D 38 11 HET MSE D 39 8 HET MLY D 49 11 HET MLY D 56 11 HET MLY D 62 9 HET MLY D 63 9 HET MLY D 72 11 HET MSE D 87 8 HET MLY D 92 11 HET MLY D 104 11 HET MLY D 107 11 HET MLY D 117 11 HET MLY E 18 5 HET MLY E 38 11 HET MSE E 39 8 HET MLY E 49 9 HET MLY E 56 11 HET MLY E 62 5 HET MLY E 63 5 HET MLY E 72 11 HET MSE E 87 8 HET MLY E 92 11 HET MLY E 104 11 HET MLY E 107 9 HET MLY E 117 11 HET GOL A 126 6 HET GOL A 127 6 HET GOL A 128 6 HET GOL B1126 6 HET GOL C2126 6 HET GOL D3126 6 HET PEG D3127 7 HET PEG E4126 7 SITE 1 AC1 9 GLY A 9 SER A 12 GLU A 13 ALA A 36 SITE 1 AC2 8 GLU A 13 VAL A 14 LEU A 16 LEU A 35 SITE 1 AC3 8 VAL A 14 ASP A 15 LEU A 16 GLY A 17 SITE 1 AC4 5 HIS B 67 GLN B 98 GLU B 100 PRO B 101 SITE 1 AC5 8 HIS B 76 TRP B 94 HIS C 67 GLN C 98 SITE 1 AC6 4 GLY D 83 THR D 84 PHE D 85 ARG D 108 SITE 1 AC7 2 TYR A 66 GLN D 116 SITE 1 AC8 5 VAL A 79 GLN A 116 ILE E 26 TYR E 66 mMETA 1 36.35 53.11 -83.29 37.25 52.79 -83.56 33.81 52.64 -83.27 33.94 51.82 -84.19 34.97 53.60 -82.89 34.69 54.97 -83.52 2 0 11.93-999 ?-999 ?-999 ? CH1 MLY A 117 mGLY.A 2 32.69 52.77 -82.55 32.79 53.41 -81.80 30.74 52.69 -84.04 31.00 53.87 -84.32 31.45 52.03 -82.85-999.99-999.99-999.99 1 0 12.96-999 ?-999 ?-999 ? CH1 MLY A 117 mPHE.A 3 29.85 51.97 -84.72 29.67 51.07 -84.34 28.55 53.90 -85.78 28.61 54.75 -86.68 29.22 52.54 -85.95 28.18 51.58 -86.53 3 0 14.47-999 ?-999 ?-999 ? O2 GOL A 126 mLEU~A 4 27.90 54.10 -84.64 27.99 53.34 -83.99 27.80 56.26 -83.36 27.29 57.35 -83.12 27.12 55.31 -84.37 25.70 54.90 -83.89 3 0 11.65-999 ?-999 ?-999 ? O2 GOL A 126 mASP~A 5 28.97 55.90 -82.83 29.32 55.02 -83.16 30.02 58.14 -82.37 29.89 59.16 -81.66 29.67 56.76 -81.83 30.98 56.12 -81.35 2 0 8.66-999 ?-999 ?-999 ? O2 GOL A 126 mALA~A 6 30.50 58.19 -83.60 30.57 57.30 -84.05 29.64 60.33 -84.40 29.63 61.47 -83.94 30.87 59.45 -84.22 31.57 59.23 -85.57 2 0 8.29-999 ?-999 ?-999 ? O2 GOL A 126 mLEU~A 7 28.59 59.81 -85.03 28.70 58.86 -85.31 26.76 61.10 -83.93 26.42 62.27 -83.82 27.39 60.60 -85.25 26.35 59.82 -86.09 3 0 8.61-999 ?-999 ?-999 ? O1 GOL A 126 mMETA 8 26.62 60.24 -82.93 26.99 59.32 -83.09 26.76 61.78 -81.01 26.17 62.63 -80.38 25.96 60.65 -81.70 25.63 59.42 -80.82 2 0 6.33-999 ?-999 ?-999 ? O1 GOL A 126 mGLY~A 9 28.08 61.80 -81.17 28.46 61.01 -81.67 28.62 64.18 -81.43 28.49 65.23 -80.82 28.89 62.90 -80.66-999.99-999.99-999.99 1 0 -3.63-999 ?-999 ?-999 ? O2 GOL A 126s mASN~A 10 28.53 64.11 -82.76 28.70 63.21 -83.16 26.81 65.83 -83.24 26.57 67.04 -83.27 28.22 65.31 -83.54 28.32 65.04 -85.07 2 0 5.29-999 ?-999 ?-999 ? O1 GOL A 126 mALA~A 11 25.86 64.92 -82.96 26.21 63.99 -82.87 24.19 66.26 -81.61 23.33 67.10 -81.69 24.44 65.30 -82.79 23.53 64.04 -82.67 2 0 4.63-999 ?-999 ?-999 ? CH1 MLY A 38 mSER~A 12 24.95 66.13 -80.53 25.62 65.38 -80.59 26.03 67.93 -79.16 26.19 68.53 -78.10 24.82 67.01 -79.36 24.55 66.21 -78.08 2 0 -3.41-999 ?-999 ?-999 ? O MLY A 38s mGLU.A 13 26.86 68.05 -80.19 26.58 67.51 -80.98 27.75 70.35 -80.23 26.87 70.80 -80.98 28.07 68.88 -80.18 28.94 68.53 -81.41 2 0 3.43-999 ?-999 ?-999 ? O1 GOL A 127s mVAL.A 14 28.54 71.13 -79.51 29.20 70.63 -78.96 29.85 73.14 -79.72 30.80 72.59 -79.19 28.42 72.60 -79.54 27.78 73.08 -78.20 3 0 3.80-999 ?-999 ?-999 ? O1 GOL A 127s mASP~A 15 30.01 74.21 -80.49 29.18 74.51 -80.95 31.67 75.55 -79.28 31.07 76.57 -78.91 31.32 74.86 -80.61 31.25 75.86 -81.75 2 0 -4.10-999 ?-999 ?-999 ? O3 GOL A 128s mLEU~A 16 32.62 75.00 -78.55 33.03 74.18 -78.95 33.63 76.93 -77.38 33.51 77.71 -76.46 33.01 75.56 -77.26 33.97 74.66 -76.48 3 0 3.75-999 ?-999 ?-999 ? O3 GOL A 128s mGLY~A 17 34.30 77.20 -78.50 34.33 76.44 -79.16 33.88 79.58 -78.82 33.99 80.61 -78.16 34.91 78.49 -78.73-999.99-999.99-999.99 1 0 -2.40-999 ?-999 ?-999 ? N MLY A 18s mLEU~A 19 30.83 79.36 -77.70 31.32 79.33 -78.57 30.90 80.15 -75.34 30.33 80.93 -74.56 30.10 79.39 -76.42 29.78 77.97 -75.96 3 0 2.43-999 ?-999 ?-999 ? C MLY A 18 mALA~A 20 32.21 79.90 -75.31 32.53 79.26 -76.00 33.08 82.04 -74.57 32.94 82.79 -73.62 33.08 80.55 -74.34 34.47 79.99 -74.38 2 0 4.46-999 ?-999 ?-999 ? O MLY A 18 mALA~A 21 33.15 82.47 -75.82 33.19 81.74 -76.51 31.85 84.51 -75.61 31.89 85.57 -75.00 33.14 83.88 -76.14 33.28 84.11 -77.68 2 0 3.82-999 ?-999 ?-999 ? O MLY A 18 mGLU~A 22 30.72 83.83 -75.78 30.80 82.94 -76.22 29.20 84.36 -73.82 28.64 85.30 -73.25 29.47 84.44 -75.32 28.31 83.90 -76.10 2 0 4.10-999 ?-999 ?-999 ? O MLY A 18 mLEU~A 23 29.61 83.25 -73.20 30.03 82.57 -73.80 30.52 83.74 -70.90 30.32 83.96 -69.71 29.43 83.06 -71.75 29.38 81.56 -71.39 3 0 5.07-999 ?-999 ?-999 ? C1 PEG D3127 mSER~A 24 31.66 84.11 -71.49 31.67 84.02 -72.49 32.46 85.75 -69.72 33.04 85.76 -68.66 32.78 84.61 -70.70 34.03 84.93 -71.53 2 0 5.07-999 ?-999 ?-999 ? CH1 MLY D 117 mPRO~A 25 31.52 86.66 -70.05 31.09 86.55 -70.94 30.67 87.26 -67.70 30.76 88.03 -66.73 31.19 87.72 -69.09 30.11 88.53 -69.82 3 0 4.07-999 ?-999 ?-999 ? CH2 MLY D 117 mILE~A 26 30.14 86.03 -67.61 30.10 85.53 -68.48 30.48 84.31 -65.81 30.13 83.71 -64.79 29.65 85.48 -66.36 28.14 85.12 -66.47 3 0 4.45-999 ?-999 ?-999 ? CB MLY D 117 mLEU~A 27 31.60 84.00 -66.44 31.79 84.57 -67.25 33.54 83.53 -65.10 33.92 84.65 -65.32 32.46 82.94 -65.98 33.10 82.19 -67.15 3 0 4.69-999 ?-999 ?-999 ? CH1 MLY D 117 mGLY.A 28 34.00 82.78 -64.10 33.50 81.92 -63.98 36.38 83.26 -64.11 36.48 82.62 -65.16 35.13 83.16 -63.26-999.99-999.99-999.99 1 0 4.82-999 ?-999 ?-999 ? CH1 MLY D 117 mASP.A 29 37.34 84.09 -63.71 37.14 84.58 -62.86 39.36 82.91 -64.49 40.10 82.60 -65.42 38.57 84.23 -64.53 39.46 85.40 -64.07 2 0 4.36-999 ?-999 ?-999 ? CH1 MLY D 117 mASN.A 30 39.19 82.13 -63.43 38.58 82.51 -62.73 38.92 79.67 -63.78 39.06 78.56 -63.28 39.84 80.82 -63.32 40.27 80.58 -61.87 2 0 5.53-999 ?-999 ?-999 ? CH1 MLY A 49 mGLU.A 31 38.00 79.94 -64.74 38.06 80.86 -65.13 37.13 78.69 -66.64 37.32 79.62 -67.42 37.01 78.95 -65.15 35.60 79.44 -64.77 2 0 4.81-999 ?-999 ?-999 ? CG MLY A 49 mGLU.A 32 37.06 77.44 -67.04 37.00 76.77 -66.30 35.94 76.15 -68.81 35.55 75.32 -67.99 37.09 77.08 -68.46 38.43 76.45 -68.85 2 0 6.78-999 ?-999 ?-999 ? N MLY A 49 mLEU^A 33 35.41 76.29 -70.02 35.75 77.08 -70.54 35.18 74.12 -70.89 36.24 74.22 -71.47 34.42 75.37 -70.51 33.69 75.91 -71.76 3 0 7.59-999 ?-999 ?-999 ? N MLY A 49 mGLN^A 34 34.61 72.97 -70.59 33.69 73.05 -70.20 34.51 70.82 -71.79 35.11 70.28 -72.71 35.28 71.70 -70.84 35.62 71.00 -69.52 2 0 6.45-999 ?-999 ?-999 ? O2 GOL A 127 mLEU^A 35 33.20 70.71 -71.60 32.86 71.21 -70.81 31.00 70.59 -72.56 30.60 71.32 -71.63 32.36 69.93 -72.50 32.17 68.49 -71.98 3 0 -3.31-999 ?-999 ?-999 ? O2 GOL A 127s mALA^A 36 30.28 70.32 -73.63 30.75 69.78 -74.33 28.05 69.82 -74.52 28.57 69.15 -75.43 28.89 70.81 -73.73 28.84 72.25 -74.30 2 0 4.07-999 ?-999 ?-999 ? O1 GOL A 127s mTYR^A 37 26.77 69.69 -74.12 26.53 70.26 -73.34 24.53 69.60 -75.07 23.88 70.15 -74.20 25.81 68.81 -74.75 25.45 67.61 -73.86 3 0 -2.41-999 ?-999 ?-999 ? N MLY A 38s mMETA 39 21.09 69.09 -75.98 21.79 69.80 -75.98 18.78 68.71 -76.50 18.76 69.87 -76.92 20.07 68.06 -75.99 19.96 67.41 -74.62 2 0 2.41-999 ?-999 ?-999 ? C MLY A 38 mVAL^A 40 17.72 67.93 -76.49 17.88 67.04 -76.06 16.01 69.72 -76.71 15.77 70.52 -77.58 16.44 68.32 -77.07 15.34 67.28 -76.71 3 0 5.33-999 ?-999 ?-999 ? CD MLY A 107 mARG^A 41 15.96 70.05 -75.44 16.24 69.34 -74.79 16.47 72.08 -74.06 16.16 73.15 -73.58 15.53 71.38 -75.06 14.12 71.28 -74.50 2 0 6.68-999 ?-999 ?-999 ? N MLY A 56 mASP^A 42 17.64 71.51 -73.82 17.83 70.69 -74.37 19.97 71.95 -73.33 20.31 70.96 -73.99 18.56 72.05 -72.82 18.51 71.25 -71.50 2 0 5.82-999 ?-999 ?-999 ? CD MLY A 104 mLEU^A 43 20.77 72.96 -73.00 20.30 73.73 -72.57 22.86 72.72 -71.90 22.64 73.50 -70.93 22.20 72.97 -73.25 22.62 74.30 -73.86 3 0 4.55-999 ?-999 ?-999 ? CA MLY A 38 mPHE^A 44 23.57 71.61 -71.79 23.54 71.03 -72.60 25.78 71.76 -70.85 26.40 71.25 -71.76 24.34 71.28 -70.57 24.41 69.78 -70.33 3 0 5.99-999 ?-999 ?-999 ? N MLY A 38 mVAL^A 45 26.27 72.73 -70.10 25.64 73.07 -69.40 28.46 72.84 -69.07 28.20 73.29 -67.97 27.63 73.25 -70.28 27.61 74.80 -70.38 3 0 7.82-999 ?-999 ?-999 ? N MLY A 38 mPHE^A 46 29.41 71.94 -69.26 29.47 71.58 -70.19 31.53 72.36 -68.12 32.38 72.29 -69.05 30.28 71.52 -68.17 30.58 70.03 -68.28 3 0 7.03-999 ?-999 ?-999 ? N MLY A 49 mTHR^A 47 31.64 73.18 -67.08 30.84 73.22 -66.48 33.73 73.20 -65.87 33.35 72.14 -65.34 32.85 73.96 -66.87 32.58 75.42 -66.37 2 0 4.10-999 ?-999 ?-999 ? N MLY A 49 mSER^A 48 34.91 73.76 -65.60 35.10 74.59 -66.14 35.22 73.37 -63.19 35.69 72.71 -62.28 35.82 73.21 -64.61 37.16 73.93 -64.68 2 0 2.48-999 ?-999 ?-999 ? N MLY A 49 mARG^A 50 31.36 74.18 -62.58 32.34 74.36 -62.67 29.32 73.46 -63.79 29.91 73.62 -64.87 29.92 73.93 -62.47 29.25 75.25 -62.08 2 0 2.43-999 ?-999 ?-999 ? C MLY A 49 mLEU^A 51 28.14 72.86 -63.66 27.91 72.58 -62.73 26.40 73.89 -64.88 25.76 74.35 -63.90 27.26 72.63 -64.74 26.34 71.44 -64.43 3 0 6.05-999 ?-999 ?-999 ? C MLY A 49 mILE^A 52 26.40 74.47 -66.07 27.07 74.10 -66.72 24.46 74.93 -67.30 24.77 74.55 -68.42 25.48 75.55 -66.38 26.16 76.79 -67.03 3 0 8.38-999 ?-999 ?-999 ? C MLY A 49 mLEU^A 53 23.24 74.83 -66.80 23.15 75.18 -65.87 21.35 75.45 -68.12 20.89 76.32 -67.39 22.15 74.25 -67.54 21.34 73.37 -66.58 3 0 6.43-999 ?-999 ?-999 ? CH2 MLY A 104 mILE^A 54 21.29 75.51 -69.45 21.70 74.73 -69.90 19.46 76.15 -70.94 19.53 75.21 -71.76 20.67 76.62 -70.17 21.68 77.35 -71.12 3 0 6.04-999 ?-999 ?-999 ? N MLY A 56 mASP^A 55 18.31 76.80 -70.70 18.36 77.51 -70.00 16.16 77.63 -71.56 16.39 78.67 -70.92 17.10 76.44 -71.45 16.41 75.18 -70.84 2 0 2.43-999 ?-999 ?-999 ? N MLY A 56 mGLN^A 57 12.61 79.43 -70.89 13.33 79.48 -71.58 10.60 80.53 -70.10 10.74 81.25 -71.08 11.56 79.36 -69.89 12.18 79.31 -68.47 2 0 2.43-999 ?-999 ?-999 ? C MLY A 56 mGLY^A 58 9.62 80.66 -69.20 9.66 79.97 -68.48 7.29 81.20 -69.87 7.28 80.18 -70.58 8.59 81.71 -69.27-999.99-999.99-999.99 1 0 4.23-999 ?-999 ?-999 ? CG MLY A 63 mVAL^A 59 6.21 81.93 -69.61 6.40 82.75 -69.07 4.79 81.39 -71.60 4.01 80.59 -72.09 4.87 81.57 -70.08 3.78 82.60 -69.62 3 0 6.44-999 ?-999 ?-999 ? N MLY A 62 mTHR^A 60 5.61 82.15 -72.34 6.18 82.77 -71.81 7.01 81.69 -74.33 7.31 81.91 -75.51 5.64 82.06 -73.81 5.18 83.39 -74.47 2 0 4.42-999 ?-999 ?-999 ? N MLY A 62 mGLY^A 61 7.86 81.12 -73.47 7.49 81.01 -72.55 10.14 81.84 -74.29 11.04 81.62 -75.11 9.20 80.72 -73.86-999.99-999.99-999.99 1 0 2.44-999 ?-999 ?-999 ? N MLY A 62 mVAL^A 64 15.40 83.18 -71.06 14.66 83.86 -71.02 16.99 82.04 -69.69 17.25 83.03 -69.00 16.48 82.20 -71.11 17.61 82.57 -72.04 3 0 2.42-999 ?-999 ?-999 ? C MLY A 63 mSER^A 65 17.10 80.79 -69.26 16.84 80.10 -69.94 18.99 79.92 -67.93 19.25 78.99 -68.71 17.55 80.47 -67.90 16.58 79.46 -67.26 2 0 5.40-999 ?-999 ?-999 ? C MLY A 63 mTYR^A 66 19.88 80.51 -67.12 19.50 81.32 -66.66 21.36 79.55 -65.46 21.50 80.32 -64.53 21.27 80.07 -66.91 22.27 81.22 -67.15 3 0 -6.57-999 ?-999 ?-999 ? O2 PEG D3127s mHIS^A 67 21.25 78.25 -65.28 21.18 77.72 -66.12 22.59 77.06 -63.67 23.01 76.11 -64.33 21.23 77.65 -63.97 20.12 76.60 -63.90 3 0 7.68-999 ?-999 ?-999 ? CH2 MLY A 104 mSER^A 68 23.29 77.68 -62.72 22.82 78.46 -62.31 24.50 76.27 -61.16 23.99 76.58 -60.06 24.61 77.27 -62.31 25.42 78.48 -61.86 2 0 8.13-999 ?-999 ?-999 ? O MLY A 49 mILE^A 69 25.01 75.07 -61.42 25.41 75.00 -62.33 26.42 73.55 -60.17 26.98 72.75 -60.90 24.98 73.99 -60.47 24.15 72.79 -61.03 3 0 6.74-999 ?-999 ?-999 ? O MLY A 49 mPRO^A 70 27.01 74.05 -59.08 26.52 74.77 -58.59 28.25 72.02 -58.50 27.28 71.50 -57.98 28.31 73.55 -58.67 28.52 74.23 -57.31 3 0 3.84-999 ?-999 ?-999 ? O MLY A 49 mTYR^A 71 29.30 71.32 -58.88 30.11 71.86 -59.14 29.00 69.27 -57.52 28.29 68.28 -57.40 29.23 69.87 -58.92 30.47 69.31 -59.53 3 0 2.45-999 ?-999 ?-999 ? N MLY A 72 mALA^A 73 26.98 70.29 -55.47 27.96 70.24 -55.67 24.71 69.23 -55.78 23.49 69.15 -55.53 25.53 70.37 -55.18 24.94 71.71 -55.64 2 0 2.46-999 ?-999 ?-999 ? C MLY A 72 mILE^A 74 25.34 68.38 -56.60 26.31 68.57 -56.75 24.62 66.16 -56.16 25.68 65.63 -55.85 24.59 67.25 -57.20 25.21 66.80 -58.52 3 0 4.66-999 ?-999 ?-999 ? C MLY A 72 mVAL^A 75 23.46 65.82 -55.59 22.65 66.23 -56.00 23.39 63.45 -54.93 24.11 62.59 -54.45 23.46 64.88 -54.45 22.36 65.22 -53.44 3 0 5.73-999 ?-999 ?-999 ? O MLY A 72 mHIS^A 76 22.48 63.22 -55.87 21.90 64.00 -56.08 21.68 62.15 -57.83 21.24 63.26 -58.08 22.35 61.91 -56.52 21.63 60.89 -55.63 3 0 6.36-999 ?-999 ?-999 ? O MLY A 92 mPHE^A 77 21.63 61.13 -58.67 21.99 60.27 -58.29 20.64 59.92 -60.56 21.08 58.85 -60.12 21.11 61.27 -60.01 22.12 61.96 -60.96 3 0 3.19-999 ?-999 ?-999 ? O MLY A 92 mGLN^A 78 19.70 60.00 -61.49 19.46 60.93 -61.77 18.82 58.99 -63.52 18.52 60.08 -63.94 19.08 58.81 -62.04 17.78 58.54 -61.33 2 0 3.95-999 ?-999 ?-999 ? O MLY A 92 mVAL^A 79 19.01 57.92 -64.30 19.41 57.13 -63.84 17.75 56.74 -65.90 18.02 55.64 -65.36 18.66 57.94 -65.71 19.87 57.92 -66.66 3 0 -4.97-999 ?-999 ?-999 ? C2 PEG E4126s mGLU^A 80 16.65 56.98 -66.63 16.62 57.90 -67.02 15.17 55.98 -68.31 15.16 57.03 -68.97 15.60 56.01 -66.84 14.40 56.44 -65.99 2 0 4.91-999 ?-999 ?-999 ? C1 PEG E4126 mTHR^A 81 14.84 54.80 -68.82 15.10 54.02 -68.23 12.95 55.62 -70.18 12.14 55.65 -69.25 14.15 54.67 -70.12 13.59 53.26 -70.29 2 0 4.75-999 ?-999 ?-999 ? O1 PEG E4126 mALA^A 82 12.82 56.41 -71.26 13.56 56.29 -71.93 11.15 57.36 -72.87 11.73 56.75 -73.79 11.69 57.35 -71.43 12.09 58.76 -70.99 2 0 6.76-999 ?-999 ?-999 ? CB MLY E 63 mGLY^A 83 10.02 58.05 -73.07 9.69 58.51 -72.24 8.34 56.95 -74.59 8.58 55.83 -74.11 9.33 58.10 -74.38-999.99-999.99-999.99 1 0 7.64-999 ?-999 ?-999 ? CG MLY A 107 mTHR^A 84 7.24 57.21 -75.30 7.19 58.15 -75.63 6.78 54.89 -76.16 6.32 53.78 -75.82 6.21 56.17 -75.55 5.09 56.65 -76.52 2 0 9.48-999 ?-999 ?-999 ? CB MLY E 62 mPHE^A 85 7.77 55.05 -77.05 8.04 56.01 -77.19 9.59 53.33 -77.00 10.16 52.33 -77.43 8.40 53.93 -77.76 8.82 54.35 -79.20 3 0 8.80-999 ?-999 ?-999 ? CB MLY E 62 mASP^A 86 9.91 53.92 -75.84 9.32 54.70 -75.64 12.42 53.64 -75.58 13.35 52.93 -75.20 11.02 53.49 -74.95 10.80 52.06 -74.41 2 0 6.77-999 ?-999 ?-999 ? O MLY E 62 mMETA 87 12.55 54.60 -76.50 11.71 55.10 -76.68 14.74 55.84 -76.44 15.95 55.80 -76.61 13.83 54.87 -77.19 13.58 55.49 -78.59 2 0 7.33-999 ?-999 ?-999 ? C MLY A 107 mASP^A 88 14.15 56.73 -75.66 13.18 56.57 -75.48 15.25 57.66 -73.63 15.17 56.55 -73.09 14.89 57.85 -75.11 14.06 59.10 -75.34 2 0 4.83-999 ?-999 ?-999 ? CA MLY A 107 mALA^A 89 15.70 58.72 -72.98 15.81 59.56 -73.52 15.54 59.86 -70.84 15.33 60.91 -71.41 16.00 58.61 -71.58 17.49 58.35 -71.38 2 0 4.98-999 ?-999 ?-999 ? O1 PEG E4126 mGLU^A 90 15.35 59.71 -69.55 15.48 58.78 -69.21 16.06 60.85 -67.60 16.30 59.85 -66.93 15.00 60.80 -68.71 13.58 60.60 -68.19 2 0 3.53-999 ?-999 ?-999 ? O MLY A 104 mLEU^A 91 16.70 62.00 -67.47 16.43 62.67 -68.16 17.01 63.02 -65.29 16.27 64.01 -65.55 17.70 62.27 -66.41 18.78 63.20 -66.95 3 0 2.41-999 ?-999 ?-999 ? N MLY A 92 mLEU^A 93 18.25 64.89 -61.78 17.48 64.54 -62.32 18.81 65.99 -59.73 18.05 66.97 -59.77 19.36 65.39 -61.02 20.10 66.50 -61.78 3 0 2.43-999 ?-999 ?-999 ? C MLY A 92 mTRP^A 94 19.21 65.44 -58.58 19.79 64.63 -58.69 19.84 66.97 -56.81 21.04 66.59 -56.62 18.79 66.02 -57.29 18.55 64.93 -56.24 3 0 5.41-999 ?-999 ?-999 ? C MLY A 92 mILE^A 95 19.42 68.23 -56.69 18.46 68.35 -56.92 20.08 69.54 -54.76 18.93 69.53 -54.26 20.28 69.32 -56.25 19.96 70.66 -57.00 3 0 7.57-999 ?-999 ?-999 ? O MLY A 72 mSER^A 96 21.18 69.75 -54.06 22.02 69.71 -54.59 20.10 71.09 -52.27 20.05 72.16 -52.85 21.16 70.03 -52.65 22.54 70.48 -52.22 2 0 6.43-999 ?-999 ?-999 ? O MLY A 72 mGLY^A 97 19.26 70.75 -51.30 19.44 69.83 -50.93 16.85 71.46 -51.51 15.86 72.00 -51.04 18.19 71.63 -50.83-999.99-999.99-999.99 1 0 10.02-999 ?-999 ?-999 ? O MLY A 72 mGLN^A 98 16.79 70.69 -52.62 17.66 70.25 -52.87 15.16 69.04 -53.26 15.92 68.18 -53.63 15.57 70.50 -53.38 15.79 70.83 -54.84 2 0 11.39-999 ?-999 ?-999 ? C MLY A 92 mHIS^A 99 13.96 68.78 -52.76 13.45 69.60 -52.51 13.06 66.79 -53.95 13.09 65.54 -54.13 13.44 67.40 -52.60 12.21 67.40 -51.66 3 0 10.92-999 ?-999 ?-999 ? CB MLY A 92 mGLU^A 100 12.68 67.66 -54.89 12.71 68.62 -54.61 13.43 67.35 -57.20 14.21 68.32 -57.17 12.28 67.22 -56.22 11.05 67.98 -56.79 2 0 8.17-999 ?-999 ?-999 ? CD MLY A 92 mPRO^A 101 13.54 66.38 -58.09 12.83 65.67 -58.05 14.40 67.38 -60.20 13.25 67.63 -60.56 14.63 66.41 -59.04 14.64 64.98 -59.58 3 0 5.15-999 ?-999 ?-999 ? CB MLY A 92 mLEU^A 102 15.48 67.88 -60.77 16.32 67.79 -60.24 15.28 67.36 -63.04 16.08 66.41 -63.00 15.42 68.52 -62.07 16.70 69.27 -62.41 3 0 5.40-999 ?-999 ?-999 ? CE MLY A 104 mVAL^A 103 14.31 67.44 -63.93 13.78 68.29 -63.92 14.32 66.81 -66.26 13.80 67.80 -66.72 14.04 66.37 -64.83 12.56 65.90 -64.68 3 0 2.44-999 ?-999 ?-999 ? N MLY A 104 mGLU^A 105 15.08 65.69 -70.52 15.18 66.36 -69.79 16.25 64.55 -72.37 16.88 65.52 -72.75 14.94 64.71 -71.58 13.81 65.18 -72.50 2 0 2.42-999 ?-999 ?-999 ? C MLY A 104 mLEU^A 106 16.65 63.33 -72.62 16.09 62.62 -72.19 17.30 62.19 -74.61 16.74 61.13 -74.37 17.82 63.05 -73.45 18.84 62.27 -72.65 3 0 2.47-999 ?-999 ?-999 ? N MLY A 107 mARG^A 108 17.57 59.65 -77.98 16.98 60.32 -77.52 18.80 59.35 -79.93 17.99 60.06 -80.50 18.42 58.69 -78.64 17.73 57.36 -78.88 2 0 2.42-999 ?-999 ?-999 ? C MLY A 107 mGLY^A 109 20.06 59.18 -80.33 20.57 58.52 -79.78 21.70 60.89 -81.01 22.61 61.24 -81.78 20.61 59.91 -81.48-999.99-999.99-999.99 1 0 4.13-999 ?-999 ?-999 ? O MLY A 107 mTHR^A 110 21.59 61.33 -79.77 20.77 61.01 -79.30 23.46 61.40 -78.20 23.22 60.19 -78.03 22.59 62.21 -79.15 21.92 63.42 -78.42 2 0 3.78-999 ?-999 ?-999 ? O MLY A 107 mASP^A 111 24.48 62.04 -77.61 24.52 63.02 -77.81 24.89 61.13 -75.36 25.33 61.75 -74.39 25.45 61.37 -76.77 26.79 62.16 -76.74 2 0 -5.11-999 ?-999 ?-999 ? O1 GOL A 126s mVAL^A 112 23.94 60.20 -75.26 23.78 59.71 -76.12 24.10 59.18 -73.05 24.12 59.51 -71.84 23.22 59.92 -74.04 21.92 59.08 -74.34 3 0 5.68-999 ?-999 ?-999 ? O MLY A 107 mVAL^A 113 24.86 58.20 -73.58 24.72 58.03 -74.55 26.93 58.39 -72.31 27.36 58.36 -71.14 25.81 57.46 -72.76 26.32 56.19 -73.51 3 0 5.38-999 ?-999 ?-999 ? N MLY A 117 mGLY^A 114 27.37 59.27 -73.20 26.91 59.23 -74.09 28.11 61.18 -71.75 28.92 61.42 -70.83 28.45 60.20 -72.87-999.99-999.99-999.99 1 0 4.48-999 ?-999 ?-999 ? CB MLY A 117 mILE^A 115 26.90 61.71 -71.79 26.30 61.40 -72.52 26.38 62.06 -69.39 26.64 62.73 -68.36 26.50 62.68 -70.79 25.24 63.47 -71.22 3 0 4.34-999 ?-999 ?-999 ? N MLY A 117 mGLN^A 116 25.98 60.81 -69.34 25.74 60.44 -70.24 27.31 59.85 -67.53 27.54 59.99 -66.35 25.91 60.05 -68.07 25.25 58.70 -68.25 2 0 -2.41-999 ?-999 ?-999 ? N MLY A 117s mTHR^A 118 29.89 61.74 -68.19 29.55 60.84 -68.46 29.88 63.46 -66.40 30.65 63.94 -65.58 30.40 63.06 -67.80 30.08 64.11 -68.88 2 0 2.42-999 ?-999 ?-999 ? C MLY A 117 mILE^A 119 28.59 63.23 -66.15 28.09 62.83 -66.92 28.63 62.75 -63.74 28.98 63.32 -62.72 27.97 63.55 -64.85 26.43 63.31 -64.86 3 0 4.41-999 ?-999 ?-999 ? O MLY A 117 mALA^A 120 28.83 61.44 -63.96 28.42 61.10 -64.81 30.99 61.13 -62.79 31.43 61.22 -61.64 29.58 60.59 -63.04 29.64 59.10 -63.58 2 0 3.69-999 ?-999 ?-999 ? O MLY A 117 mARG^A 121 31.70 61.52 -63.85 31.23 61.41 -64.73 33.13 63.29 -62.78 33.99 63.37 -61.92 33.05 62.07 -63.70 33.63 62.43 -65.04 2 0 3.72-999 ?-999 ?-999 ? O MLY A 117 mTYR^A 122 32.24 64.25 -62.99 31.56 64.03 -63.69 31.63 65.41 -60.83 32.05 66.12 -59.93 32.27 65.49 -62.22 31.55 66.61 -62.97 3 0 6.52-999 ?-999 ?-999 ? O MLY A 117 mALA^A 123 30.57 64.62 -60.69 30.31 64.10 -61.51 30.54 63.64 -58.45 30.55 63.94 -57.24 29.84 64.54 -59.46 28.37 64.12 -59.72 2 0 5.95-999 ?-999 ?-999 ? CH1 MLY E 72 mLEU^A 124 31.18 62.59 -58.93 31.16 62.52 -59.92 33.36 61.95 -57.95 34.05 61.37 -57.12 31.86 61.63 -58.06 31.68 60.19 -58.60 3 0 4.00-999 ?-999 ?-999 ? CH1 MLY E 72 mGLY^B 2 24.99 43.03 -12.71 24.47 42.55 -13.41 25.73 45.25 -11.87 26.75 45.84 -12.18 25.77 43.76 -11.66-999.99-999.99-999.99 1 0 7.66-999 ?-999 ?-999 ? CH1 MLY B 38 mPHE^B 3 24.58 45.88 -11.67 23.82 45.26 -11.45 25.40 48.08 -10.83 26.04 49.06 -11.21 24.46 47.35 -11.79 23.01 47.80 -11.53 3 0 6.76-999 ?-999 ?-999 ? CH2 MLY B 38 mLEU^B 4 25.49 47.60 -9.59 24.88 46.83 -9.40 27.85 48.05 -9.05 28.63 48.95 -8.82 26.41 48.17 -8.59 26.24 47.53 -7.20 3 0 10.60-999 ?-999 ?-999 ? CH2 MLY B 38 mASP^B 5 28.19 46.93 -9.69 27.48 46.22 -9.69 29.75 47.88 -11.39 30.86 48.40 -11.49 29.51 46.79 -10.33 29.67 45.39 -10.95 2 0 11.09-999 ?-999 ?-999 ? CH1 MLY B 38 mALA^B 6 28.69 48.26 -12.13 27.86 47.76 -11.91 29.10 50.62 -12.49 30.11 51.24 -12.79 28.77 49.31 -13.16 27.47 49.42 -13.96 2 0 9.54-999 ?-999 ?-999 ? CH2 MLY B 38 mLEU^B 7 28.25 51.02 -11.55 27.37 50.55 -11.55 29.82 51.45 -9.90 30.12 50.29 -10.14 28.61 52.09 -10.62 27.46 52.42 -9.67 3 0 11.98-999 ?-999 ?-999 ? CH2 MLY B 38 mMETB 8 30.55 52.16 -9.06 30.18 53.07 -8.89 32.97 51.60 -9.42 34.01 51.03 -9.12 31.78 51.58 -8.45 31.62 50.15 -7.87 2 0 15.17-999 ?-999 ?-999 ? CH2 MLY B 38 mGLY^B 9 32.82 52.22 -10.59 31.88 52.44 -10.85 34.13 51.81 -12.73 34.50 50.63 -12.77 33.98 52.51 -11.41-999.99-999.99-999.99 1 0 14.07-999 ?-999 ?-999 ? NZ MLY B 117 mASN^B 10 33.85 52.57 -13.79 33.41 53.43 -13.54 33.25 51.16 -15.79 32.71 51.39 -16.89 34.17 52.20 -15.16 35.63 51.73 -15.28 2 0 12.32-999 ?-999 ?-999 ? CD MLY B 117 mALA^B 11 33.10 50.02 -15.10 33.52 50.03 -14.20 31.16 49.30 -16.45 30.34 50.10 -15.99 32.37 48.86 -15.64 31.95 47.90 -14.52 2 0 11.26-999 ?-999 ?-999 ? CH1 MLY B 38 mSER^B 12 31.10 48.83 -17.70 31.88 48.29 -18.00 28.78 48.28 -17.98 28.98 47.15 -17.55 29.95 49.12 -18.53 30.23 48.74 -19.98 2 0 8.68-999 ?-999 ?-999 ? CE MLY B 38 mGLU^B 13 27.58 48.85 -18.00 27.60 49.80 -18.30 26.01 47.11 -18.72 25.36 46.12 -18.47 26.36 48.13 -17.62 25.20 49.11 -17.44 2 0 5.29-999 ?-999 ?-999 ? CE MLY B 38 mVAL^B 14 26.43 47.39 -19.94 26.89 48.27 -20.03 27.47 45.59 -21.14 28.59 46.08 -21.03 26.23 46.47 -21.04 26.02 47.21 -22.37 3 0 4.67-999 ?-999 ?-999 ? CE MLY B 38 mASP^B 15 27.24 44.31 -21.36 26.28 44.05 -21.35 28.87 43.58 -23.00 28.32 43.06 -23.99 28.32 43.37 -21.58 27.82 41.92 -21.37 2 0 4.98-999 ?-999 ?-999 ? N MLY B 18 mLEU^B 16 29.98 44.31 -23.09 30.41 44.52 -22.22 31.07 43.65 -25.23 30.94 43.64 -26.47 30.49 44.77 -24.37 31.52 45.88 -24.16 3 0 4.50-999 ?-999 ?-999 ? N MLY B 18 mGLY^B 17 31.74 42.72 -24.58 31.82 42.92 -23.60 31.19 40.69 -25.86 31.27 40.34 -27.05 32.28 41.54 -25.25-999.99-999.99-999.99 1 0 2.42-999 ?-999 ?-999 ? N MLY B 18 mLEU^B 19 28.14 41.67 -26.50 28.59 41.14 -25.78 28.29 42.47 -28.84 27.70 42.35 -29.91 27.48 42.45 -27.55 27.13 43.87 -27.08 3 0 2.40-999 ?-999 ?-999 ? C MLY B 18 mALA^B 20 29.62 42.62 -28.76 29.94 42.77 -27.82 30.35 41.28 -30.73 30.30 41.30 -31.95 30.49 42.57 -29.95 31.97 42.76 -29.59 2 0 4.29-999 ?-999 ?-999 ? O MLY B 18 mALA^B 21 30.31 40.17 -30.02 30.38 40.31 -29.04 28.83 38.79 -31.43 28.77 38.33 -32.57 30.15 38.85 -30.68 30.22 37.72 -29.66 2 0 3.77-999 ?-999 ?-999 ? O MLY B 18 mGLU^B 22 27.78 39.31 -30.82 28.00 39.72 -29.93 26.24 40.15 -32.60 25.57 39.77 -33.56 26.43 39.25 -31.41 25.39 39.59 -30.39 2 0 4.07-999 ?-999 ?-999 ? O MLY B 18 mLEU^B 23 26.82 41.34 -32.55 27.33 41.54 -31.71 27.74 42.02 -34.74 27.60 42.56 -35.82 26.71 42.26 -33.65 26.88 43.70 -33.15 3 0 6.53-999 ?-999 ?-999 ? O MLY B 18 mSER^B 24 28.76 41.21 -34.47 28.73 40.77 -33.57 29.41 40.83 -36.91 30.04 41.40 -37.76 29.83 41.01 -35.43 30.71 39.83 -35.03 2 0 5.73-999 ?-999 ?-999 ? CH1 MLY E 117 mPRO^B 25 28.35 40.06 -37.21 27.87 39.66 -36.43 27.58 41.14 -39.40 27.69 41.20 -40.63 28.02 39.88 -38.65 26.88 38.86 -38.63 3 0 4.48-999 ?-999 ?-999 ? CH1 MLY E 117 mILE^B 26 27.13 42.16 -38.69 27.08 41.99 -37.70 27.73 44.58 -39.18 27.45 45.70 -39.63 26.75 43.42 -39.36 25.32 43.80 -39.03 3 0 4.84-999 ?-999 ?-999 ? CB MLY E 117 mLEU^B 27 28.89 44.30 -38.58 28.97 43.35 -38.27 30.96 45.15 -39.52 31.21 44.05 -40.01 29.93 45.29 -38.40 30.61 45.15 -37.03 3 0 5.44-999 ?-999 ?-999 ? CG MLY E 117 mGLY^B 28 31.55 46.28 -39.92 31.20 47.11 -39.48 33.86 45.64 -40.39 34.11 45.64 -39.18 32.60 46.29 -40.92-999.99-999.99-999.99 1 0 4.51-999 ?-999 ?-999 ? CE MLY E 117 mASP^B 29 34.64 45.05 -41.29 34.31 45.12 -42.23 36.86 45.38 -40.30 37.73 45.01 -39.53 35.89 44.38 -40.90 36.54 43.66 -42.10 2 0 4.76-999 ?-999 ?-999 ? CE MLY E 117 mASN^B 30 36.68 46.64 -40.67 35.96 46.77 -41.35 36.74 48.46 -38.97 37.13 49.58 -38.65 37.45 47.72 -40.12 37.76 48.70 -41.25 2 0 5.47-999 ?-999 ?-999 ? CH2 MLY B 49 mGLU^B 31 35.73 47.83 -38.35 35.60 46.87 -38.62 34.92 47.85 -35.99 34.80 46.64 -35.92 34.89 48.51 -37.34 33.43 48.51 -37.80 2 0 4.77-999 ?-999 ?-999 ? CG MLY B 49 mGLU^B 32 35.02 48.64 -34.92 35.08 49.62 -35.11 33.94 48.65 -32.68 33.69 49.87 -32.65 35.03 48.08 -33.57 36.38 48.27 -32.90 2 0 6.69-999 ?-999 ?-999 ? N MLY B 49 mLEU^B 33 33.31 47.75 -31.93 33.54 46.80 -32.14 33.18 48.81 -29.77 34.22 48.26 -29.39 32.38 48.15 -30.89 31.67 46.94 -30.35 3 0 7.62-999 ?-999 ?-999 ? N MLY B 49 mGLN^B 34 32.72 49.96 -29.27 31.85 50.25 -29.65 32.75 50.94 -26.90 33.35 50.76 -25.85 33.46 50.70 -28.24 33.99 52.02 -28.85 2 0 8.28-999 ?-999 ?-999 ? N MLY B 49 mLEU^B 35 31.48 51.35 -26.93 31.10 51.39 -27.86 29.28 51.37 -26.03 28.90 51.32 -27.18 30.72 51.69 -25.72 30.82 53.19 -25.38 3 0 9.23-999 ?-999 ?-999 ? N MLY B 38 mALA^B 36 28.48 51.11 -25.01 28.95 51.07 -24.13 26.28 51.29 -23.95 26.75 51.02 -22.85 27.04 50.91 -25.20 26.73 49.44 -25.60 2 0 5.75-999 ?-999 ?-999 ? N MLY B 38 mTYR^B 37 25.09 51.88 -24.12 24.83 52.05 -25.07 22.89 51.62 -23.12 22.40 51.54 -24.22 24.25 52.24 -22.98 24.07 53.76 -22.90 3 0 2.41-999 ?-999 ?-999 ? N MLY B 38 mMETB 39 18.76 51.78 -22.41 19.52 51.14 -22.53 16.51 51.73 -22.10 15.98 51.22 -23.10 17.65 52.73 -22.23 17.52 53.66 -23.45 2 0 2.48-999 ?-999 ?-999 ? C MLY B 38 mVAL^B 40 16.23 51.35 -20.85 16.79 51.81 -20.16 15.65 49.11 -21.26 16.75 48.64 -20.96 15.21 50.37 -20.53 13.79 50.92 -20.79 3 0 5.04-999 ?-999 ?-999 ? C MLY B 38 mARG^B 41 14.87 48.58 -22.21 14.01 49.08 -22.35 16.15 47.63 -24.24 16.69 46.67 -24.83 15.27 47.37 -22.97 14.03 46.57 -23.39 2 0 5.11-999 ?-999 ?-999 ? NZ MLY B 56 mASP^B 42 16.30 48.90 -24.62 15.89 49.54 -23.97 18.45 49.68 -25.63 18.88 49.82 -24.49 16.98 49.33 -25.86 16.33 50.59 -26.42 2 0 4.33-999 ?-999 ?-999 ? CH2 MLY B 56 mLEU^B 43 19.17 49.86 -26.72 18.67 49.82 -27.58 21.02 51.22 -27.55 20.54 51.33 -28.69 20.59 50.08 -26.66 21.36 48.83 -27.09 3 0 4.74-999 ?-999 ?-999 ? CA MLY B 38 mPHE^B 44 21.93 52.02 -27.02 22.07 51.88 -26.04 24.05 52.40 -27.95 24.79 52.30 -26.99 22.66 53.01 -27.77 22.79 54.30 -26.99 3 0 6.04-999 ?-999 ?-999 ? N MLY B 38 mVAL^B 45 24.37 51.94 -29.15 23.67 52.05 -29.85 26.61 52.25 -30.14 26.33 52.61 -31.27 25.67 51.33 -29.38 25.52 50.03 -30.14 3 0 8.12-999 ?-999 ?-999 ? N MLY B 38 mPHE^B 46 27.77 52.54 -29.55 27.84 52.17 -28.62 29.99 52.46 -30.73 30.69 51.81 -29.96 28.82 53.34 -30.20 29.35 54.41 -29.24 3 0 6.89-999 ?-999 ?-999 ? N MLY B 49 mTHR^B 47 30.21 52.50 -32.04 29.57 53.06 -32.56 32.35 52.87 -32.97 32.18 54.04 -32.67 31.27 51.81 -32.66 30.82 51.07 -33.93 2 0 4.10-999 ?-999 ?-999 ? N MLY B 49 mSER^B 48 33.44 52.44 -33.59 33.51 51.45 -33.67 33.93 54.26 -35.26 34.58 55.22 -35.62 34.44 53.39 -34.08 35.68 52.62 -34.52 2 0 2.49-999 ?-999 ?-999 ? N MLY B 49 mARG^B 50 29.97 54.61 -36.12 30.93 54.34 -36.14 27.89 54.74 -34.76 28.34 53.94 -33.96 28.56 55.00 -36.08 27.77 54.22 -37.16 2 0 2.43-999 ?-999 ?-999 ? C MLY B 49 mLEU^B 51 26.78 55.43 -34.57 26.63 56.16 -35.23 24.85 54.14 -34.09 24.31 54.36 -35.19 25.86 55.13 -33.51 25.15 56.38 -33.02 3 0 6.04-999 ?-999 ?-999 ? C MLY B 49 mILE^B 52 24.61 53.06 -33.37 25.19 52.97 -32.56 22.56 52.07 -32.65 22.86 51.70 -31.50 23.60 52.09 -33.75 24.15 50.67 -33.93 3 0 8.48-999 ?-999 ?-999 ? C MLY B 49 mLEU^B 53 21.36 52.51 -32.99 21.30 52.85 -33.93 19.53 51.19 -32.27 19.07 50.88 -33.41 20.24 52.49 -32.05 19.31 53.68 -32.28 3 0 6.22-999 ?-999 ?-999 ? CE MLY B 104 mILE^B 54 19.42 50.39 -31.20 19.82 50.75 -30.36 17.53 49.19 -30.40 17.64 49.29 -29.16 18.78 49.10 -31.28 19.68 47.96 -30.80 3 0 5.29-999 ?-999 ?-999 ? CH2 MLY B 56 mASP^B 55 16.36 49.15 -31.03 16.44 48.96 -32.00 14.19 48.18 -30.57 14.07 47.66 -31.68 15.10 49.38 -30.35 14.45 50.68 -30.88 2 0 2.41-999 ?-999 ?-999 ? N MLY B 56 mGLN^B 57 10.47 46.92 -30.48 11.37 46.50 -30.36 8.07 46.48 -30.55 8.31 45.27 -30.69 9.17 47.51 -30.65 9.09 48.15 -32.02 2 0 2.42-999 ?-999 ?-999 ? C MLY B 56 mGLY^B 58 6.87 46.98 -30.32 6.86 47.97 -30.22 5.44 45.60 -28.83 6.36 45.63 -27.99 5.68 46.13 -30.22-999.99-999.99-999.99 1 0 5.49-999 ?-999 ?-999 ? CB MLY B 63 mVAL^B 59 4.22 45.09 -28.60 3.59 45.15 -29.38 4.84 43.41 -26.86 5.27 43.39 -25.70 3.84 44.51 -27.30 2.39 43.92 -27.27 3 0 6.71-999 ?-999 ?-999 ? N MLY B 62 mTHR^B 60 5.23 42.54 -27.79 4.85 42.70 -28.70 7.64 41.83 -27.44 8.47 41.11 -26.89 6.16 41.44 -27.47 6.00 40.26 -28.45 2 0 4.12-999 ?-999 ?-999 ? N MLY B 62 mGLY^B 61 7.97 42.97 -28.05 7.20 43.52 -28.36 10.08 42.51 -29.26 11.31 42.51 -29.30 9.36 43.37 -28.22-999.99-999.99-999.99 1 0 2.45-999 ?-999 ?-999 ? N MLY B 62 mVAL^B 64 12.53 44.24 -33.93 11.68 43.77 -34.17 14.34 45.76 -34.73 14.50 45.27 -35.84 13.77 44.91 -33.59 14.84 43.90 -33.17 3 0 2.45-999 ?-999 ?-999 ? C MLY B 63 mSER^B 65 14.68 47.01 -34.45 14.46 47.33 -33.53 16.75 48.11 -35.06 17.02 48.43 -33.88 15.33 47.83 -35.47 14.56 49.11 -35.74 2 0 5.59-999 ?-999 ?-999 ? C MLY B 63 mTYR^B 66 17.65 47.99 -36.04 17.26 47.59 -36.87 19.26 49.62 -36.80 19.40 49.49 -38.03 19.07 48.38 -35.91 20.03 47.28 -36.32 3 0 8.47-999 ?-999 ?-999 ? N MLY B 56 mHIS^B 67 19.26 50.79 -36.19 19.22 50.73 -35.19 20.71 52.65 -36.79 21.15 53.01 -35.70 19.30 52.06 -36.92 18.28 53.00 -36.32 3 0 -7.72-999 ?-999 ?-999 ? O MLY E 92s mSER^B 68 21.41 52.72 -37.92 20.90 52.41 -38.73 22.87 54.66 -38.39 22.37 55.02 -39.44 22.79 53.21 -37.95 23.60 52.36 -38.93 2 0 8.22-999 ?-999 ?-999 ? O MLY E 92 mILE^B 69 23.55 55.48 -37.59 23.83 55.04 -36.74 25.37 57.06 -37.92 26.00 57.01 -36.83 23.84 56.88 -37.93 23.21 57.88 -37.01 3 0 6.70-999 ?-999 ?-999 ? O MLY B 49 mPRO^B 70 25.96 57.25 -39.11 25.35 57.15 -39.90 27.68 58.85 -38.51 26.89 59.79 -38.56 27.38 57.56 -39.25 27.56 57.76 -40.77 3 0 3.78-999 ?-999 ?-999 ? O MLY B 49 mTYR^B 71 28.74 58.83 -37.71 29.25 57.98 -37.71 29.27 61.22 -37.79 28.92 62.32 -37.37 29.09 59.99 -36.92 30.41 59.73 -36.17 3 0 2.44-999 ?-999 ?-999 ? N MLY B 72 mALA^B 73 27.60 62.05 -40.21 28.51 61.71 -39.97 25.50 63.24 -39.42 24.38 63.74 -39.62 26.25 62.56 -40.56 25.40 61.44 -41.11 2 0 2.47-999 ?-999 ?-999 ? C MLY B 72 mILE^B 74 26.05 63.22 -38.21 26.91 62.73 -38.15 25.77 65.36 -37.18 26.93 65.70 -37.02 25.38 63.89 -37.09 25.80 63.31 -35.74 3 0 4.79-999 ?-999 ?-999 ? C MLY B 72 mVAL^B 75 24.79 66.21 -37.45 23.88 65.78 -37.47 25.00 68.42 -36.42 25.83 69.32 -36.20 25.02 67.61 -37.70 23.92 68.14 -38.68 3 0 6.09-999 ?-999 ?-999 ? O MLY B 72 mHIS^B 76 23.99 68.15 -35.61 23.33 67.49 -35.97 22.99 67.95 -33.42 22.38 67.02 -33.88 23.88 68.79 -34.30 23.46 70.28 -34.38 3 0 -6.37-999 ?-999 ?-999 ? O MLY B 92s mPHE^B 77 22.98 68.22 -32.13 23.49 69.04 -31.86 21.85 68.11 -29.97 22.45 69.14 -29.63 22.25 67.36 -31.20 23.07 66.12 -30.83 3 0 3.22-999 ?-999 ?-999 ? O MLY B 92 mGLN^B 78 20.82 67.59 -29.31 20.45 66.74 -29.69 19.70 67.26 -27.15 19.15 66.22 -27.53 20.30 68.24 -28.14 19.23 69.24 -28.59 2 0 3.94-999 ?-999 ?-999 ? O MLY B 92 mVAL^B 79 19.87 67.58 -25.87 20.52 68.33 -25.73 18.35 67.98 -24.02 18.85 69.04 -23.59 19.17 66.93 -24.77 20.09 66.20 -23.79 3 0 5.18-999 ?-999 ?-999 ? N MLY B 92 mGLU^B 80 17.06 67.69 -23.93 16.77 66.87 -24.43 15.74 67.62 -21.92 15.19 66.51 -22.04 16.14 68.47 -23.16 14.92 68.85 -24.00 2 0 4.97-999 ?-999 ?-999 ? CD MLY C 63 mTHR^B 81 16.03 68.15 -20.75 16.30 69.11 -20.81 15.50 68.28 -18.31 15.79 69.47 -18.28 15.94 67.40 -19.49 17.34 66.77 -19.16 2 0 4.40-999 ?-999 ?-999 ? CB MLY C 63 mALA^B 82 14.80 67.67 -17.36 14.58 66.72 -17.58 15.28 67.82 -14.96 14.95 68.01 -13.78 14.39 68.30 -16.11 12.90 67.96 -15.80 2 0 3.90-999 ?-999 ?-999 ? O MLY C 62 mGLY^B 83 16.40 67.17 -15.31 16.57 67.09 -16.29 16.61 65.52 -13.55 16.02 64.61 -14.15 17.29 66.64 -14.32-999.99-999.99-999.99 1 0 7.45-999 ?-999 ?-999 ? O MLY C 62 mTHR^B 84 16.69 65.61 -12.22 17.19 66.40 -11.88 14.69 65.00 -10.85 14.18 64.37 -9.93 16.08 64.61 -11.36 17.02 64.17 -10.20 2 0 -9.25-999 ?-999 ?-999 ? O MLY C 62s mPHE^B 85 14.08 66.04 -11.43 14.69 66.65 -11.93 11.98 65.02 -11.99 12.64 64.32 -12.77 12.63 66.23 -11.31 12.17 67.52 -12.00 3 0 6.99-999 ?-999 ?-999 ? O MLY C 62 mASP^B 86 10.70 64.80 -11.75 10.21 65.55 -11.30 10.27 63.17 -13.65 10.66 62.05 -13.97 10.10 63.53 -12.15 8.64 63.45 -11.70 2 0 8.71-999 ?-999 ?-999 ? O MLY C 62 mMETB 87 10.10 64.15 -14.53 9.98 65.04 -14.09 11.25 63.24 -16.70 12.41 63.34 -16.31 10.08 63.95 -15.99 9.95 65.30 -16.67 2 0 5.66-999 ?-999 ?-999 ? CH2 MLY C 63 mASP^B 88 10.92 62.60 -17.81 9.94 62.58 -17.98 12.64 63.07 -19.52 12.17 64.20 -19.67 11.92 61.99 -18.67 11.27 60.93 -19.56 2 0 4.87-999 ?-999 ?-999 ? CA MLY B 107 mALA^B 89 13.81 62.72 -20.03 14.12 61.81 -19.78 14.30 63.18 -22.33 13.73 62.11 -22.56 14.54 63.64 -20.90 16.02 63.63 -20.57 2 0 4.04-999 ?-999 ?-999 ? CH1 MLY C 63 mGLU^B 90 14.76 63.99 -23.27 15.18 64.83 -22.93 15.92 64.07 -25.43 16.49 65.14 -25.20 14.64 63.67 -24.68 13.40 64.36 -25.25 2 0 3.54-999 ?-999 ?-999 ? O MLY B 104 mLEU^B 91 16.39 63.15 -26.27 15.89 62.28 -26.24 16.98 63.68 -28.55 16.07 62.97 -29.08 17.50 63.38 -27.16 18.35 62.12 -27.27 3 0 2.40-999 ?-999 ?-999 ? N MLY B 92 mLEU^B 93 18.74 64.07 -32.39 17.93 64.13 -31.80 19.52 64.43 -34.65 18.62 63.83 -35.25 19.91 63.98 -33.24 20.41 62.54 -33.36 3 0 2.45-999 ?-999 ?-999 ? C MLY B 92 mTRP^B 94 20.18 65.49 -35.14 20.86 65.88 -34.52 20.98 65.46 -37.41 22.18 65.44 -37.07 19.92 66.01 -36.48 19.90 67.53 -36.51 3 0 -5.45-999 ?-999 ?-999 ? C MLY B 92s mILE^B 95 20.51 65.01 -38.57 19.57 65.30 -38.73 21.35 64.94 -40.79 20.41 65.60 -41.21 21.24 64.19 -39.51 20.51 62.87 -39.76 3 0 6.18-999 ?-999 ?-999 ? O1 GOL B1126 mSER^B 96 22.54 64.86 -41.40 23.19 64.26 -40.92 21.84 65.34 -43.70 21.41 64.22 -43.95 22.87 65.56 -42.63 24.25 65.14 -43.15 2 0 6.33-999 ?-999 ?-999 ? O MLY B 72 mGLY^B 97 21.38 66.45 -44.27 21.77 67.29 -43.89 19.08 65.87 -45.00 18.38 65.34 -45.88 20.42 66.45 -45.35-999.99-999.99-999.99 1 0 8.30-999 ?-999 ?-999 ? O MLY E 72 mGLN^B 98 18.73 65.94 -43.72 19.42 66.28 -43.09 16.85 66.84 -42.76 17.53 67.87 -42.75 17.43 65.54 -43.31 17.52 64.39 -42.34 2 0 -5.18-999 ?-999 ?-999 ? O1 GOL B1126s mHIS^B 99 15.59 66.82 -42.41 15.18 65.91 -42.48 14.40 67.88 -40.54 14.50 68.81 -39.76 14.87 68.02 -41.98 13.69 68.28 -42.95 3 0 6.49-999 ?-999 ?-999 ? O1 GOL B1126 mGLU^B 100 13.90 66.69 -40.20 13.90 66.03 -40.95 14.43 65.60 -38.06 15.07 64.73 -38.61 13.39 66.38 -38.86 12.13 65.51 -38.99 2 0 -4.79-999 ?-999 ?-999 ? C1 GOL B1126s mPRO^B 101 14.60 65.91 -36.77 14.06 66.67 -36.41 15.07 63.70 -35.69 13.88 63.42 -35.73 15.55 65.11 -35.99 15.66 65.87 -34.68 3 0 -5.21-999 ?-999 ?-999 ? O2 GOL B1126s mLEU^B 102 16.02 62.83 -35.37 16.95 63.13 -35.58 15.48 61.88 -33.28 16.32 62.54 -32.67 15.70 61.56 -34.78 16.84 60.57 -35.04 3 0 4.21-999 ?-999 ?-999 ? C3 GOL B1126 mVAL^B 103 14.36 61.45 -32.74 13.81 60.90 -33.36 13.93 60.48 -30.54 13.30 59.52 -30.95 13.97 61.76 -31.36 12.57 62.42 -31.30 3 0 2.43-999 ?-999 ?-999 ? N MLY B 104 mGLU^B 105 13.39 59.11 -26.47 13.60 58.95 -27.43 14.24 58.79 -24.23 14.75 57.73 -24.55 13.08 59.34 -25.06 11.81 58.56 -24.65 2 0 2.44-999 ?-999 ?-999 ? C MLY B 104 mLEU^B 106 14.67 59.52 -23.21 14.22 60.41 -23.12 14.97 58.96 -20.95 14.85 59.94 -20.20 15.68 59.07 -22.29 16.83 60.07 -22.23 3 0 2.43-999 ?-999 ?-999 ? N MLY B 107 mARG^B 108 13.96 58.33 -17.16 13.47 58.14 -18.01 15.47 57.37 -15.46 14.96 56.25 -15.51 14.68 58.61 -15.90 13.69 59.01 -14.81 2 0 2.45-999 ?-999 ?-999 ? C MLY B 107s mGLY^B 109 16.74 57.55 -15.08 17.03 58.51 -15.08 18.61 56.08 -15.75 19.66 55.49 -15.44 17.60 56.43 -14.69-999.99-999.99-999.99 1 0 -4.13-999 ?-999 ?-999 ? O MLY B 107s mTHR^B 110 18.29 56.42 -16.99 17.36 56.77 -17.08 20.44 57.16 -17.85 20.34 58.23 -17.22 19.20 56.29 -18.11 18.55 56.79 -19.42 2 0 3.64-999 ?-999 ?-999 ? O MLY B 107 mASP^B 111 21.62 56.71 -18.30 21.58 55.81 -18.74 22.85 58.59 -19.21 23.54 58.45 -20.22 22.84 57.53 -18.11 24.09 56.67 -18.17 2 0 6.21-999 ?-999 ?-999 ? O MLY B 38 mVAL^B 112 22.10 59.67 -19.00 21.64 59.71 -18.12 23.28 61.50 -20.20 23.62 61.91 -21.31 22.00 60.69 -20.06 20.77 61.60 -19.93 3 0 7.18-999 ?-999 ?-999 ? O MLY B 107 mVAL^B 113 24.01 61.69 -19.10 23.63 61.31 -18.26 26.35 61.63 -19.93 27.06 62.23 -20.75 25.26 62.39 -19.15 25.75 62.79 -17.75 3 0 5.12-999 ?-999 ?-999 ? N MLY B 117 mGLY^B 114 26.50 60.34 -19.67 25.95 60.01 -18.91 27.05 59.48 -21.93 27.93 59.58 -22.79 27.41 59.49 -20.44-999.99-999.99-999.99 1 0 4.58-999 ?-999 ?-999 ? N MLY B 117 mILE^B 115 25.75 59.40 -22.24 25.12 59.36 -21.46 25.76 60.72 -24.31 26.34 60.76 -25.41 25.34 59.39 -23.66 23.80 59.10 -23.84 3 0 4.55-999 ?-999 ?-999 ? N MLY B 117 mGLN^B 116 25.49 61.82 -23.62 25.01 61.66 -22.76 27.35 63.33 -24.34 27.78 63.90 -25.34 25.87 63.13 -24.14 25.39 64.25 -23.22 2 0 2.41-999 ?-999 ?-999 ? N MLY B 117 mTHR^B 118 29.54 61.03 -24.74 29.23 61.67 -24.04 29.65 60.62 -27.15 30.48 60.55 -28.03 29.99 60.10 -25.76 29.45 58.66 -25.50 2 0 2.42-999 ?-999 ?-999 ? C MLY B 117 mILE^B 119 28.45 61.16 -27.34 27.83 61.12 -26.55 29.09 62.89 -28.97 29.55 62.97 -30.10 28.09 61.76 -28.60 26.62 62.29 -28.63 3 0 4.52-999 ?-999 ?-999 ? O MLY B 117 mALA^B 120 29.42 63.74 -28.00 28.98 63.52 -27.12 31.71 64.35 -28.60 32.38 64.92 -29.48 30.33 64.86 -28.19 30.42 65.65 -26.93 2 0 3.75-999 ?-999 ?-999 ? O MLY B 117 mARG^B 121 32.13 63.26 -27.96 31.51 62.93 -27.25 33.47 62.20 -29.76 34.48 62.44 -30.42 33.40 62.62 -28.28 33.63 61.42 -27.36 2 0 3.81-999 ?-999 ?-999 ? O MLY B 117 mTYR^B 122 32.42 61.59 -30.27 31.63 61.50 -29.66 31.97 62.10 -32.71 32.38 61.99 -33.86 32.45 61.10 -31.63 31.64 59.83 -31.75 3 0 6.68-999 ?-999 ?-999 ? O MLY B 117 mALA^B 123 31.09 63.04 -32.35 30.88 63.07 -31.37 31.17 65.30 -33.47 30.70 66.14 -34.23 30.48 63.94 -33.33 28.98 64.11 -33.02 2 0 6.38-999 ?-999 ?-999 ? N MLY B 72 mLEU^B 124 32.22 65.53 -32.68 32.41 64.79 -32.04 34.49 66.37 -32.95 35.28 67.23 -33.32 33.02 66.75 -32.73 32.93 67.52 -31.41 3 0 5.03-999 ?-999 ?-999 ? CD MLY C 49 mVAL^C 14 29.58 86.64 -16.83 29.55 87.62 -17.00 31.00 84.71 -16.06 32.01 85.02 -16.69 29.62 85.15 -16.57 29.30 84.36 -17.86 3 0 6.03-999 ?-999 ?-999 ? CB MLY C 38 mASP^C 15 31.05 84.01 -14.93 30.18 83.92 -14.46 32.60 82.18 -15.31 31.97 81.13 -15.12 32.32 83.43 -14.46 32.23 83.07 -12.97 2 0 4.80-999 ?-999 ?-999 ? CB MLY C 18 mLEU^C 16 33.52 82.32 -16.25 33.98 83.21 -16.23 34.41 79.99 -16.56 34.11 78.88 -16.98 33.81 81.24 -17.21 34.76 81.73 -18.30 3 0 4.41-999 ?-999 ?-999 ? N MLY C 18 mGLY^C 17 35.25 80.19 -15.53 35.40 81.15 -15.31 34.83 78.19 -14.13 34.90 76.96 -14.19 35.87 79.07 -14.81-999.99-999.99-999.99 1 0 2.41-999 ?-999 ?-999 ? N MLY C 18 mLEU^C 19 31.52 78.15 -14.93 32.10 78.59 -14.24 31.38 76.30 -16.51 30.76 75.26 -16.68 30.68 77.52 -15.91 30.31 78.53 -16.99 3 0 2.38-999 ?-999 ?-999 ? C MLY C 18 mALA^C 20 32.67 76.42 -16.82 33.07 77.32 -16.65 33.37 74.07 -16.41 33.23 72.95 -16.88 33.43 75.29 -17.34 34.87 75.67 -17.62 2 0 4.38-999 ?-999 ?-999 ? O MLY C 18 mALA^C 21 33.50 74.30 -15.10 33.66 75.26 -14.85 32.00 72.62 -14.09 31.83 71.40 -14.04 33.42 73.21 -14.14 33.91 73.66 -12.70 2 0 3.77-999 ?-999 ?-999 ? O MLY C 18 mGLU^C 22 30.99 73.48 -14.17 31.26 74.43 -14.29 29.15 72.24 -15.34 28.36 71.31 -15.26 29.60 73.02 -14.07 28.69 74.22 -13.78 2 0 3.82-999 ?-999 ?-999 ? O MLY C 18 mLEU^C 23 29.69 72.62 -16.49 30.30 73.41 -16.43 30.31 70.71 -17.95 30.04 69.92 -18.83 29.40 71.90 -17.73 29.50 72.84 -18.94 3 0 6.40-999 ?-999 ?-999 ? O MLY C 18 mSER^C 24 31.41 70.59 -17.20 31.49 71.28 -16.47 31.80 68.11 -17.64 32.37 67.36 -18.41 32.38 69.53 -17.44 33.48 69.49 -16.36 2 0 6.13-999 ?-999 ?-999 ? NZ MLY B 117 mPRO^C 25 30.68 67.74 -16.98 30.25 68.39 -16.35 29.82 66.08 -18.73 29.81 64.90 -19.11 30.21 66.39 -17.26 28.97 66.24 -16.36 3 0 5.11-999 ?-999 ?-999 ? NZ MLY B 117 mILE^C 26 29.46 67.09 -19.53 29.49 67.99 -19.09 30.08 67.39 -21.97 29.83 67.31 -23.19 29.07 66.85 -20.94 27.62 67.36 -21.22 3 0 4.41-999 ?-999 ?-999 ? CB MLY B 117 mLEU^C 27 31.19 67.94 -21.49 31.25 67.95 -20.49 33.27 67.37 -22.62 33.45 66.46 -21.79 32.24 68.47 -22.35 32.97 69.63 -21.68 3 0 5.43-999 ?-999 ?-999 ? CG MLY B 117 mGLY^C 28 33.95 67.45 -23.76 33.62 68.14 -24.40 36.23 66.93 -23.07 36.33 68.06 -22.60 35.09 66.57 -24.01-999.99-999.99-999.99 1 0 4.67-999 ?-999 ?-999 ? CE MLY B 117 mASP^C 29 37.09 65.96 -22.79 36.86 65.08 -23.21 39.20 67.25 -22.55 39.82 68.05 -21.83 38.27 66.21 -21.93 39.03 64.91 -21.64 2 0 5.25-999 ?-999 ?-999 ? NZ MLY B 117 mASN^C 30 39.25 67.27 -23.88 38.65 66.59 -24.31 39.28 69.35 -25.25 39.67 69.89 -26.28 40.08 68.19 -24.64 40.70 67.40 -25.79 2 0 6.79-999 ?-999 ?-999 ? CE MLY C 49 mGLU^C 31 38.16 69.72 -24.64 37.96 69.20 -23.82 37.43 71.96 -24.20 37.28 71.76 -23.02 37.32 70.80 -25.15 35.86 70.32 -25.24 2 0 4.80-999 ?-999 ?-999 ? CG MLY C 49 mGLU^C 32 37.68 73.18 -24.70 37.74 73.19 -25.70 36.66 75.28 -23.99 36.24 75.61 -25.10 37.87 74.36 -23.87 39.11 75.14 -24.35 2 0 6.57-999 ?-999 ?-999 ? N MLY C 49 mLEU^C 33 36.14 75.74 -22.86 36.51 75.32 -22.03 35.83 78.09 -23.12 36.86 78.35 -22.50 35.10 76.78 -22.87 34.37 76.77 -21.54 3 0 7.53-999 ?-999 ?-999 ? N MLY C 49 mGLN^C 34 35.34 78.90 -24.05 34.44 78.62 -24.40 35.37 81.42 -24.22 36.01 82.34 -23.77 36.06 80.10 -24.50 36.44 79.99 -26.00 2 0 8.37-999 ?-999 ?-999 ? N MLY C 49 mLEU^C 35 34.08 81.49 -24.45 33.70 80.63 -24.79 31.87 82.26 -23.89 31.43 81.18 -24.32 33.28 82.70 -24.25 33.17 83.51 -25.54 3 0 9.04-999 ?-999 ?-999 ? N MLY C 38 mALA^C 36 31.17 83.10 -23.14 31.68 83.91 -22.85 28.97 84.09 -22.73 29.50 85.13 -22.28 29.76 82.81 -22.78 29.65 82.04 -21.45 2 0 5.53-999 ?-999 ?-999 ? N MLY C 38 mTYR^C 37 27.72 84.05 -23.21 27.46 83.17 -23.60 25.52 84.86 -22.54 24.82 83.94 -23.00 26.83 85.23 -23.17 26.55 85.82 -24.55 3 0 2.39-999 ?-999 ?-999 ? N MLY C 38 mMETC 39 21.72 85.74 -21.61 22.54 85.23 -21.35 19.51 86.17 -20.88 19.87 85.63 -19.83 20.53 86.49 -21.99 20.00 86.03 -23.35 2 0 2.47-999 ?-999 ?-999 ? C MLY C 38 mVAL^C 40 18.24 86.46 -21.13 18.07 86.81 -22.05 16.94 84.78 -19.91 17.07 84.27 -18.80 17.19 86.28 -20.12 15.89 87.00 -20.57 3 0 5.55-999 ?-999 ?-999 ? CH2 MLY C 107 mARG^C 41 16.59 84.08 -20.99 16.52 84.63 -21.82 17.37 81.81 -21.66 17.31 80.60 -21.58 16.33 82.65 -20.93 14.93 82.31 -21.46 2 0 4.21-999 ?-999 ?-999 ? CG MLY C 56 mASP^C 42 18.34 82.44 -22.32 18.31 83.43 -22.20 20.74 82.02 -22.62 21.08 83.15 -22.20 19.33 81.75 -23.13 19.26 82.21 -24.59 2 0 5.30-999 ?-999 ?-999 ? N MLY C 56 mLEU^C 43 21.57 80.99 -22.65 21.14 80.13 -22.94 23.71 80.54 -23.52 23.48 79.37 -23.90 22.98 81.11 -22.30 23.25 80.36 -21.00 3 0 4.56-999 ?-999 ?-999 ? CA MLY C 38 mPHE^C 44 24.49 81.39 -24.20 24.49 82.32 -23.83 26.65 80.65 -24.90 27.36 81.55 -24.44 25.26 80.98 -25.38 25.36 82.10 -26.42 3 0 6.04-999 ?-999 ?-999 ? N MLY C 38 mVAL^C 45 27.04 79.38 -24.99 26.36 78.75 -25.36 29.18 78.61 -25.78 28.79 77.73 -26.54 28.38 78.98 -24.55 28.31 77.80 -23.57 3 0 7.96-999 ?-999 ?-999 ? N MLY C 38 mPHE^C 46 30.29 79.31 -26.00 30.44 80.04 -25.33 32.37 78.24 -26.61 33.17 78.76 -25.83 31.18 79.02 -27.11 31.64 80.32 -27.78 3 0 7.06-999 ?-999 ?-999 ? N MLY C 49 mTHR^C 47 32.49 76.97 -27.03 31.72 76.64 -27.58 34.56 76.11 -27.93 34.22 76.61 -29.01 33.65 76.18 -26.71 33.29 74.72 -26.27 2 0 4.14-999 ?-999 ?-999 ? N MLY C 49 mSER^C 48 35.70 75.45 -27.78 35.88 75.11 -26.86 35.98 74.42 -30.03 36.41 74.51 -31.18 36.60 75.26 -28.91 37.90 74.63 -28.44 2 0 2.45-999 ?-999 ?-999 ? N MLY C 49 mARG^C 50 32.14 73.74 -30.22 33.09 73.55 -29.98 30.16 75.15 -29.78 30.63 75.49 -28.71 30.76 74.01 -30.56 29.90 72.77 -30.18 2 0 2.41-999 ?-999 ?-999 ? C MLY C 49 mLEU^C 51 29.02 75.62 -30.28 28.84 75.35 -31.22 27.18 75.53 -28.75 26.54 74.65 -29.37 28.14 76.46 -29.51 27.32 77.36 -30.42 3 0 6.07-999 ?-999 ?-999 ? C MLY C 49 mILE^C 52 27.14 75.67 -27.42 27.85 76.27 -27.05 25.12 76.08 -26.23 25.42 76.96 -25.43 26.11 74.99 -26.61 26.66 74.31 -25.34 3 0 8.35-999 ?-999 ?-999 ? C MLY C 49 mLEU^C 53 23.96 76.03 -26.87 23.88 75.29 -27.53 22.01 76.36 -25.51 21.36 75.31 -25.72 22.90 76.98 -26.60 22.19 77.26 -27.92 3 0 6.40-999 ?-999 ?-999 ? CH2 MLY C 104 mILE^C 54 22.04 76.97 -24.32 22.62 77.79 -24.29 20.07 77.38 -22.94 20.22 78.56 -22.68 21.28 76.47 -23.19 22.13 76.39 -21.93 3 0 5.31-999 ?-999 ?-999 ? N MLY C 56 mASP^C 55 18.89 76.80 -23.07 18.94 75.82 -23.26 16.91 76.94 -21.74 16.52 75.77 -21.69 17.63 77.50 -22.95 16.82 77.26 -24.21 2 0 2.40-999 ?-999 ?-999 ? N MLY C 56 mGLN^C 57 14.20 78.04 -20.75 15.17 77.90 -20.54 12.11 79.41 -20.30 12.78 80.14 -19.56 12.78 78.24 -21.07 12.05 76.89 -20.95 2 0 2.47-999 ?-999 ?-999 ? C MLY C 56 mGLY^C 58 10.81 79.59 -20.52 10.39 78.90 -21.10 9.32 80.35 -18.70 9.64 79.32 -18.06 10.07 80.73 -19.95-999.99-999.99-999.99 1 0 5.17-999 ?-999 ?-999 ? O MLY C 56 mVAL^C 59 8.30 81.15 -18.36 8.12 81.87 -19.03 6.82 79.60 -17.00 6.60 79.12 -15.89 7.54 80.95 -17.12 6.49 82.10 -16.87 3 0 6.99-999 ?-999 ?-999 ? CH2 MLY C 62 mTHR^C 60 6.47 78.98 -18.13 6.70 79.47 -18.97 6.77 76.50 -18.26 6.36 75.34 -18.30 5.79 77.67 -18.09 4.67 77.56 -19.16 2 0 4.13-999 ?-999 ?-999 ? CH2 MLY C 62 mGLY^C 61 8.07 76.82 -18.34 8.24 77.80 -18.24 9.40 74.89 -17.41 9.43 75.27 -16.25 9.13 75.85 -18.56-999.99-999.99-999.99 1 0 2.42-999 ?-999 ?-999 ? N MLY C 62 mVAL^C 64 15.30 72.15 -19.24 14.58 71.57 -18.84 16.78 72.24 -21.07 16.95 71.01 -21.04 16.33 72.98 -19.82 17.48 73.19 -18.84 3 0 2.44-999 ?-999 ?-999 ? C MLY C 63 mSER^C 65 16.90 72.98 -22.18 16.57 73.91 -22.07 18.97 72.75 -23.54 19.36 73.91 -23.40 17.46 72.45 -23.42 16.76 73.14 -24.57 2 0 5.55-999 ?-999 ?-999 ? C MLY C 63 mTYR^C 66 19.79 71.74 -23.81 19.32 70.85 -23.86 21.49 71.51 -25.49 21.53 70.32 -25.81 21.23 71.89 -24.03 22.03 70.97 -23.09 3 0 8.10-999 ?-999 ?-999 ? N MLY C 56 mHIS^C 67 21.69 72.52 -26.36 21.81 73.41 -25.94 23.10 72.56 -28.32 23.56 73.71 -28.28 21.71 72.27 -27.83 20.70 73.17 -28.51 3 0 -7.60-999 ?-999 ?-999 ? O3 GOL C2126s mSER^C 68 23.78 71.47 -28.70 23.24 70.63 -28.62 25.12 71.63 -30.73 24.57 70.78 -31.47 25.14 71.48 -29.19 25.86 70.21 -28.81 2 0 8.01-999 ?-999 ?-999 ? O MLY C 49 mILE^C 69 25.71 72.72 -31.18 26.11 73.29 -30.46 27.24 73.23 -32.94 27.84 74.28 -32.69 25.77 73.08 -32.57 25.04 74.43 -32.80 3 0 6.73-999 ?-999 ?-999 ? O MLY C 49 mPRO^C 70 27.85 72.18 -33.50 27.34 71.33 -33.54 29.25 73.54 -34.99 28.28 73.81 -35.72 29.19 72.35 -34.02 29.46 71.03 -34.76 3 0 3.78-999 ?-999 ?-999 ? O MLY C 49 mTYR^C 71 30.36 74.26 -35.03 31.12 73.90 -34.50 30.19 75.23 -37.31 29.52 76.05 -37.97 30.42 75.46 -35.82 31.73 76.23 -35.58 3 0 2.43-999 ?-999 ?-999 ? N MLY C 72 mALA^C 73 28.12 73.41 -38.62 29.10 73.48 -38.43 26.01 74.65 -38.98 24.85 74.70 -39.40 26.69 73.30 -38.88 25.98 72.46 -37.78 2 0 2.43-999 ?-999 ?-999 ? C MLY C 72 mILE^C 74 26.68 75.73 -38.54 27.58 75.55 -38.15 26.30 77.52 -40.10 27.38 77.97 -40.45 26.08 77.06 -38.66 26.68 78.08 -37.72 3 0 4.60-999 ?-999 ?-999 ? C MLY C 72 mVAL^C 75 25.28 77.43 -40.93 24.41 77.17 -40.51 25.29 79.15 -42.78 25.91 79.57 -43.69 25.50 77.70 -42.35 24.74 76.74 -43.24 3 0 3.75-999 ?-999 ?-999 ? CH2 MLY D 72 mHIS^C 76 24.36 79.86 -42.19 23.72 79.32 -41.64 23.52 81.86 -41.14 22.94 81.09 -40.36 24.29 81.32 -42.33 23.73 81.78 -43.69 3 0 6.00-999 ?-999 ?-999 ? CH2 MLY D 72 mPHE^C 77 23.58 83.17 -40.95 24.05 83.68 -41.67 22.61 85.24 -40.05 23.13 85.86 -40.98 22.99 83.78 -39.78 23.93 83.67 -38.59 3 0 3.11-999 ?-999 ?-999 ? O MLY C 92 mGLN^C 78 21.72 85.76 -39.23 21.43 85.15 -38.49 20.88 87.76 -38.10 20.45 87.08 -37.18 21.21 87.11 -39.42 19.93 87.07 -40.25 2 0 3.95-999 ?-999 ?-999 ? O MLY C 92 mVAL^C 79 21.12 89.07 -38.01 21.62 89.46 -38.79 19.83 90.97 -37.47 20.24 91.61 -38.45 20.68 89.85 -36.88 21.84 90.38 -36.04 3 0 5.16-999 ?-999 ?-999 ? N MLY C 92 mGLU^C 80 18.65 91.17 -36.89 18.46 90.56 -36.13 17.21 92.96 -36.12 17.13 92.43 -35.01 17.73 92.20 -37.33 16.56 91.56 -38.09 2 0 6.77-999 ?-999 ?-999 ? CG MLY D 63 mTHR^C 81 16.86 94.23 -36.32 17.05 94.58 -37.23 14.82 94.46 -35.00 14.18 93.88 -35.90 16.25 94.99 -35.24 16.30 96.50 -35.52 2 0 5.44-999 ?-999 ?-999 ? NZ MLY D 63 mALA^C 82 14.35 94.60 -33.77 14.97 95.08 -33.16 12.51 94.86 -32.15 13.19 95.73 -31.59 13.04 94.08 -33.37 13.13 92.57 -33.04 2 0 4.55-999 ?-999 ?-999 ? NZ MLY D 63 mGLY^C 83 11.28 94.54 -31.77 10.86 93.82 -32.31 10.12 96.57 -31.05 10.38 97.05 -32.17 10.63 95.21 -30.64-999.99-999.99-999.99 1 0 6.95-999 ?-999 ?-999 ? NZ MLY D 63 mTHR^C 84 9.37 97.20 -30.16 9.20 96.69 -29.31 9.98 99.51 -30.71 11.01 99.48 -30.03 8.84 98.53 -30.42 8.02 99.05 -29.23 2 0 7.51-999 ?-999 ?-999 ? NZ MLY D 62 mPHE^C 85 9.83 100.35 -31.74 8.97 100.23 -32.24 12.24 100.72 -32.43 13.28 101.38 -32.36 10.85 101.36 -32.09 10.94 102.37 -30.92 3 0 4.01-999 ?-999 ?-999 ? NZ MLY D 62 mASP^C 86 12.24 99.43 -32.80 11.34 99.00 -32.75 14.66 98.79 -32.31 15.80 98.79 -32.75 13.45 98.72 -33.25 13.78 99.19 -34.67 2 0 5.30-999 ?-999 ?-999 ? O MLY D 62 mMETC 87 14.40 98.78 -31.01 13.43 98.71 -30.80 16.03 97.51 -29.60 17.15 97.44 -29.10 15.47 98.87 -29.99 14.95 99.56 -28.72 2 0 7.36-999 ?-999 ?-999 ? C MLY C 107 mASP^C 88 15.25 96.44 -29.76 14.32 96.64 -30.06 16.34 94.50 -30.77 16.29 95.14 -31.83 15.79 95.09 -29.49 14.72 94.17 -28.91 2 0 4.67-999 ?-999 ?-999 ? C MLY C 107 mALA^C 89 16.92 93.30 -30.68 16.98 92.95 -29.75 16.93 91.16 -31.84 16.58 90.61 -30.77 17.41 92.58 -31.86 18.92 92.61 -31.93 2 0 5.74-999 ?-999 ?-999 ? N MLY C 107 mGLU^C 90 16.91 90.56 -33.02 17.15 91.16 -33.79 17.68 88.48 -34.00 18.08 88.96 -35.06 16.56 89.18 -33.20 15.23 89.08 -33.93 2 0 3.55-999 ?-999 ?-999 ? O MLY C 104 mLEU^C 91 18.15 87.34 -33.48 17.73 87.10 -32.61 18.56 85.32 -34.79 17.72 84.63 -34.18 19.18 86.52 -34.14 20.21 86.03 -33.10 3 0 2.40-999 ?-999 ?-999 ? N MLY C 92 mLEU^C 93 19.80 81.78 -36.72 19.05 82.41 -36.52 20.29 79.77 -37.88 19.40 79.03 -37.44 20.88 80.86 -37.02 21.43 80.24 -35.74 3 0 2.45-999 ?-999 ?-999 ? C MLY C 92 mTRP^C 94 20.70 79.71 -39.13 21.31 80.44 -39.40 21.30 77.51 -39.84 22.51 77.77 -39.85 20.26 78.63 -39.99 20.12 79.08 -41.43 3 0 5.32-999 ?-999 ?-999 ? C MLY C 92 mILE^C 95 20.82 76.30 -39.60 19.83 76.23 -39.68 21.55 74.12 -40.33 20.47 73.93 -40.88 21.68 75.19 -39.26 21.33 74.59 -37.92 3 0 5.67-999 ?-999 ?-999 ? O2 GOL C2126 mSER^C 96 22.65 73.44 -40.60 23.41 73.63 -39.97 21.63 71.45 -41.66 21.37 70.89 -40.60 22.75 72.50 -41.71 24.12 71.82 -41.76 2 0 6.10-999 ?-999 ?-999 ? O MLY C 72 mGLY^C 97 20.99 71.23 -42.83 21.37 71.76 -43.59 18.44 70.88 -42.75 17.45 70.25 -43.12 19.85 70.30 -42.97-999.99-999.99-999.99 1 0 7.40-999 ?-999 ?-999 ? O2 GOL C2126 mGLN^C 98 18.34 72.07 -42.16 19.22 72.49 -41.95 16.44 73.49 -43.00 17.11 73.79 -43.99 17.03 72.68 -41.86 17.14 73.57 -40.64 2 0 -5.18-999 ?-999 ?-999 ? O2 GOL C2126s mHIS^C 99 15.16 73.81 -42.85 14.72 73.40 -42.05 14.40 76.08 -43.16 14.42 77.10 -43.87 14.47 74.69 -43.78 13.05 74.18 -44.07 3 0 6.89-999 ?-999 ?-999 ? O1 GOL C2126 mGLU^C 100 14.35 76.12 -41.83 14.53 75.24 -41.38 14.94 77.54 -39.88 15.41 76.60 -39.28 14.04 77.34 -41.09 12.57 77.32 -40.67 2 0 -4.83-999 ?-999 ?-999 ? O1 GOL C2126s mPRO^C 101 15.16 78.80 -39.51 14.56 79.50 -39.92 15.78 78.93 -37.15 14.58 78.86 -36.85 16.21 79.08 -38.58 16.54 80.53 -38.87 3 0 -4.06-999 ?-999 ?-999 ? O1 GOL C2126s mLEU^C 102 16.78 78.83 -36.30 17.66 78.65 -36.74 16.54 80.47 -34.62 17.36 81.22 -35.10 16.64 78.97 -34.88 17.90 78.41 -34.22 3 0 -4.13-999 ?-999 ?-999 ? C1 GOL C2126s mVAL^C 103 15.59 80.91 -33.83 15.06 80.18 -33.38 15.48 82.62 -32.18 14.91 81.92 -31.38 15.32 82.32 -33.63 13.86 82.66 -34.03 3 0 2.42-999 ?-999 ?-999 ? N MLY C 104 mGLU^C 105 15.85 86.00 -29.20 15.99 85.03 -29.38 16.83 87.95 -28.20 17.26 87.37 -27.22 15.64 87.42 -28.92 14.41 87.66 -28.04 2 0 2.45-999 ?-999 ?-999 ? C MLY C 104 mLEU^C 106 17.39 89.05 -28.68 17.01 89.38 -29.54 17.90 91.04 -27.53 17.92 92.01 -28.29 18.48 89.70 -27.98 19.70 89.87 -28.90 3 0 2.45-999 ?-999 ?-999 ? N MLY C 107 mARG^C 108 17.48 94.72 -25.75 16.79 94.01 -25.86 19.14 95.59 -24.22 18.44 95.30 -23.25 18.50 95.78 -25.58 17.97 97.21 -25.71 2 0 2.43-999 ?-999 ?-999 ? C MLY C 107 mGLY^C 109 20.45 95.74 -24.15 20.87 96.08 -24.99 21.92 94.09 -23.13 22.85 93.81 -22.38 21.21 95.42 -22.95-999.99-999.99-999.99 1 0 4.06-999 ?-999 ?-999 ? O MLY C 107 mTHR^C 110 21.48 93.27 -24.09 20.64 93.59 -24.53 23.40 92.43 -25.24 23.40 93.48 -25.90 22.16 92.02 -24.46 21.26 91.13 -25.38 2 0 3.47-999 ?-999 ?-999 ? O MLY C 107 mASP^C 111 24.47 91.62 -25.22 24.38 90.79 -24.67 25.52 91.57 -27.44 26.17 90.62 -27.90 25.67 92.03 -25.98 26.96 91.49 -25.34 2 0 6.74-999 ?-999 ?-999 ? O MLY C 107 mVAL^C 112 24.63 92.27 -28.14 24.24 93.02 -27.61 25.43 92.10 -30.48 25.58 91.23 -31.36 24.25 92.00 -29.51 23.13 93.00 -29.97 3 0 6.69-999 ?-999 ?-999 ? O MLY C 107 mVAL^C 113 26.26 93.13 -30.33 26.05 93.75 -29.58 28.45 92.19 -30.93 29.04 91.61 -31.85 27.41 93.28 -31.22 28.04 94.66 -31.10 3 0 5.20-999 ?-999 ?-999 ? N MLY C 117 mGLY^C 114 28.67 91.91 -29.65 28.13 92.45 -29.00 29.27 89.51 -29.75 30.10 88.82 -30.34 29.63 90.90 -29.25-999.99-999.99-999.99 1 0 4.57-999 ?-999 ?-999 ? N MLY C 117 mILE^C 115 28.04 89.11 -29.52 27.50 89.75 -28.97 27.71 87.67 -31.55 28.15 86.61 -32.02 27.53 87.83 -30.02 26.05 87.64 -29.63 3 0 4.49-999 ?-999 ?-999 ? N MLY C 117 mGLN^C 116 27.38 88.72 -32.30 27.02 89.50 -31.78 28.99 88.58 -34.17 29.29 87.84 -35.08 27.54 88.75 -33.76 27.07 90.10 -34.35 2 0 2.42-999 ?-999 ?-999 ? N MLY C 117 mTHR^C 118 31.37 87.25 -32.40 31.04 88.15 -32.70 31.40 84.89 -32.93 32.19 84.05 -33.32 31.86 85.96 -31.97 31.39 85.66 -30.55 2 0 2.41-999 ?-999 ?-999 ? C MLY C 117 mILE^C 119 30.13 84.91 -33.33 29.58 85.61 -32.88 30.45 84.11 -35.65 30.82 83.09 -36.24 29.62 83.99 -34.34 28.12 84.21 -34.63 3 0 4.43-999 ?-999 ?-999 ? O MLY C 117 mALA^C 120 30.76 85.35 -36.07 30.38 86.08 -35.50 32.96 84.89 -37.15 33.45 84.28 -38.10 31.59 85.56 -37.27 31.77 87.04 -37.58 2 0 3.61-999 ?-999 ?-999 ? O MLY C 117 mARG^C 121 33.56 84.99 -35.99 33.03 85.47 -35.29 34.86 82.91 -35.80 35.83 82.31 -36.25 34.86 84.43 -35.76 35.44 84.95 -34.44 2 0 3.90-999 ?-999 ?-999 ? O MLY C 117 mTYR^C 122 33.80 82.29 -35.33 33.06 82.89 -35.01 33.18 80.20 -36.56 33.58 79.10 -36.95 33.75 80.82 -35.30 32.92 80.33 -34.13 3 0 6.60-999 ?-999 ?-999 ? O MLY C 117 mALA^C 123 32.24 80.89 -37.19 32.11 81.82 -36.86 31.98 80.68 -39.64 31.40 80.21 -40.61 31.48 80.31 -38.28 30.00 80.71 -38.14 2 0 4.46-999 ?-999 ?-999 ? CH1 MLY D 72 mLEU^C 124 33.02 81.49 -39.77 33.48 81.73 -38.92 34.64 81.25 -41.69 34.67 80.99 -42.89 33.40 81.95 -41.12 33.54 83.48 -41.21 3 0 5.21-999 ?-999 ?-999 ? CH1 MLY D 72 mGLU^D 13 23.54 102.91 -50.77 22.63 102.57 -51.00 25.99 102.36 -50.70 26.15 101.40 -49.94 24.90 103.41 -50.41 24.94 103.82 -48.93 2 0 5.79-999 ?-999 ?-999 ? CH1 MLY D 56 mVAL^D 14 26.74 102.56 -51.78 26.55 103.42 -52.24 29.24 102.01 -51.97 30.18 101.31 -52.38 27.76 101.59 -52.25 27.47 101.25 -53.74 3 0 5.99-999 ?-999 ?-999 ? CB MLY D 38 mASP^D 15 29.42 103.13 -51.27 28.57 103.62 -51.09 31.27 102.54 -49.85 30.73 102.36 -48.77 30.72 103.58 -50.80 30.53 104.92 -50.08 2 0 4.80-999 ?-999 ?-999 ? N MLY D 18 mLEU^D 16 32.34 101.84 -50.24 32.72 102.09 -51.13 33.36 101.30 -48.03 33.26 100.63 -47.01 32.86 100.78 -49.37 33.99 99.97 -50.04 3 0 4.47-999 ?-999 ?-999 ? N MLY D 18 mGLY^D 17 33.91 102.51 -48.03 33.95 102.96 -48.92 33.32 103.35 -45.81 33.49 103.08 -44.65 34.42 103.09 -46.81-999.99-999.99-999.99 1 0 2.44-999 ?-999 ?-999 ? N MLY D 18 mLEU^D 19 30.50 101.78 -45.70 30.82 102.69 -45.96 30.99 99.84 -44.28 30.55 99.20 -43.32 30.04 100.44 -45.31 29.84 99.54 -46.53 3 0 2.45-999 ?-999 ?-999 ? C MLY D 18 mALA^D 20 32.29 100.08 -44.42 32.52 100.57 -45.26 33.00 100.32 -42.04 32.95 99.64 -41.00 33.26 99.65 -43.41 34.75 99.88 -43.89 2 0 4.34-999 ?-999 ?-999 ? O MLY D 18 mALA^D 21 32.76 101.62 -42.03 32.82 102.06 -42.93 31.20 101.71 -40.10 31.17 101.51 -38.89 32.44 102.33 -40.78 32.19 103.84 -41.05 2 0 3.67-999 ?-999 ?-999 ? O MLY D 18 mGLU^D 22 30.17 101.43 -40.89 30.32 101.66 -41.85 29.11 99.38 -39.90 28.61 99.01 -38.84 28.93 100.84 -40.38 27.84 100.89 -41.44 2 0 3.96-999 ?-999 ?-999 ? O MLY D 18 mLEU^D 23 29.83 98.57 -40.67 30.27 99.03 -41.44 31.12 96.75 -39.47 31.14 95.63 -38.95 29.97 97.14 -40.38 30.10 96.37 -41.69 3 0 6.44-999 ?-999 ?-999 ? O MLY D 18 mSER^D 24 32.05 97.67 -39.24 31.83 98.55 -39.66 33.04 96.58 -37.18 33.66 95.53 -36.99 33.28 97.41 -38.45 33.98 98.74 -38.12 2 0 5.59-999 ?-999 ?-999 ? CH1 MLY C 117 mPRO^D 25 32.13 97.03 -36.33 31.64 97.85 -36.60 31.56 94.79 -35.19 31.83 94.03 -34.25 31.95 96.26 -35.08 30.80 97.00 -34.38 3 0 4.24-999 ?-999 ?-999 ? CH1 MLY C 117 mILE^D 26 30.94 94.39 -36.31 30.82 95.10 -37.00 31.32 92.16 -37.42 31.00 91.00 -37.68 30.47 93.00 -36.46 28.99 92.93 -36.87 3 0 4.55-999 ?-999 ?-999 ? CB MLY C 117 mLEU^D 27 32.37 92.78 -37.97 32.45 93.75 -37.71 34.30 91.31 -38.06 34.64 91.67 -36.94 33.31 92.10 -38.86 34.07 93.11 -39.75 3 0 4.85-999 ?-999 ?-999 ? NZ MLY C 117 mGLY^D 28 34.75 90.19 -38.63 34.29 89.97 -39.49 37.09 90.18 -38.10 37.15 91.28 -38.65 35.81 89.39 -38.07-999.99-999.99-999.99 1 0 4.52-999 ?-999 ?-999 ? NZ MLY C 117 mASP^D 29 38.14 89.62 -37.52 37.99 88.67 -37.26 40.22 90.74 -38.53 40.82 91.82 -38.59 39.39 90.35 -37.29 40.24 89.57 -36.29 2 0 3.69-999 ?-999 ?-999 ? CH2 MLY C 117 mASN^D 30 40.25 89.86 -39.52 39.75 89.01 -39.35 40.04 90.03 -41.92 40.38 89.48 -42.97 40.99 90.14 -40.74 42.16 89.18 -40.82 2 0 6.73-999 ?-999 ?-999 ? CH2 MLY D 49 mGLU^D 31 38.83 90.55 -41.75 38.68 91.00 -40.87 37.78 91.80 -43.47 37.71 92.81 -42.82 37.81 90.45 -42.78 36.48 90.10 -42.14 2 0 4.93-999 ?-999 ?-999 ? CG MLY D 49 mGLU^D 32 37.81 91.81 -44.79 37.85 90.91 -45.22 36.62 93.16 -46.46 36.27 92.17 -47.10 37.80 93.07 -45.52 39.05 93.18 -46.38 2 0 6.65-999 ?-999 ?-999 ? N MLY D 49 mLEU^D 33 36.07 94.36 -46.60 36.43 95.06 -45.98 35.68 94.71 -48.94 36.68 95.40 -49.10 35.03 94.61 -47.59 34.29 95.91 -47.31 3 0 7.64-999 ?-999 ?-999 ? N MLY D 49 mGLN^D 34 35.11 94.04 -49.94 34.25 93.58 -49.71 34.86 94.60 -52.36 35.39 95.32 -53.19 35.72 94.01 -51.25 36.21 92.60 -51.58 2 0 8.45-999 ?-999 ?-999 ? N MLY D 49 mLEU^D 35 33.57 94.27 -52.39 33.30 93.65 -51.66 31.29 94.97 -52.84 30.95 94.28 -51.89 32.66 94.79 -53.44 32.54 93.80 -54.62 3 0 9.08-999 ?-999 ?-999 ? N MLY D 38 mALA^D 36 30.50 95.89 -53.38 30.93 96.40 -54.13 28.25 96.46 -54.08 28.67 97.26 -54.93 29.13 96.10 -52.90 29.07 97.20 -51.85 2 0 5.64-999 ?-999 ?-999 ? N MLY D 38 mTYR^D 37 27.06 95.86 -54.14 26.90 95.22 -53.40 24.77 96.58 -54.62 24.23 95.93 -53.71 26.09 96.14 -55.21 25.83 94.89 -56.08 3 0 2.41-999 ?-999 ?-999 ? N MLY D 38 mMETD 39 20.97 96.62 -54.87 21.73 97.12 -54.46 18.67 96.77 -55.29 18.78 97.88 -54.75 19.87 95.89 -55.48 19.65 94.57 -54.77 2 0 2.44-999 ?-999 ?-999 ? C MLY D 38 mVAL^D 40 17.49 96.28 -55.65 17.53 95.34 -55.99 15.97 97.47 -54.06 15.67 98.61 -53.72 16.27 97.11 -55.52 15.05 96.40 -56.13 3 0 5.11-999 ?-999 ?-999 ? NZ MLY D 38 mARG^D 41 16.06 96.48 -53.18 16.37 95.61 -53.56 16.78 96.41 -50.76 16.58 96.73 -49.59 15.71 96.71 -51.78 14.41 95.99 -51.41 2 0 4.33-999 ?-999 ?-999 ? CH1 MLY D 38 mASP^D 42 17.88 95.79 -51.16 17.89 95.54 -52.13 20.30 95.81 -50.89 20.37 96.19 -52.08 18.97 95.53 -50.24 18.87 94.10 -49.63 2 0 4.18-999 ?-999 ?-999 ? CH1 MLY D 38 mLEU^D 43 21.36 95.66 -50.11 21.14 95.45 -49.16 23.39 94.45 -50.48 23.28 93.83 -49.43 22.73 95.79 -50.60 23.54 96.75 -49.74 3 0 4.77-999 ?-999 ?-999 ? CA MLY D 38 mPHE^D 44 24.08 94.02 -51.52 23.97 94.59 -52.33 26.35 93.27 -51.24 26.95 93.84 -52.15 24.92 92.82 -51.46 24.85 92.06 -52.79 3 0 6.12-999 ?-999 ?-999 ? N MLY D 38 mVAL^D 45 26.91 93.04 -50.05 26.30 92.59 -49.40 29.09 92.13 -49.66 28.84 91.25 -48.82 28.26 93.41 -49.72 28.34 94.16 -48.40 3 0 8.00-999 ?-999 ?-999 ? N MLY D 38 mPHE^D 46 30.10 92.05 -50.53 30.17 92.85 -51.13 32.23 91.23 -49.79 32.98 92.18 -50.08 31.01 90.91 -50.61 31.37 90.59 -52.08 3 0 7.01-999 ?-999 ?-999 ? N MLY D 49 mTHR^D 47 32.42 90.49 -48.70 31.65 89.89 -48.47 34.57 89.40 -48.34 34.20 88.52 -49.12 33.65 90.58 -47.93 33.44 90.62 -46.40 2 0 4.10-999 ?-999 ?-999 ? N MLY D 49 mSER^D 48 35.79 89.42 -47.80 36.00 90.23 -47.26 36.23 87.00 -47.35 36.81 85.96 -47.62 36.73 88.33 -47.99 38.09 88.72 -47.42 2 0 2.51-999 ?-999 ?-999 ? N MLY D 49 mARG^D 50 32.34 86.51 -46.41 33.33 86.64 -46.32 30.25 87.37 -47.41 30.76 88.49 -47.65 30.92 86.32 -46.55 30.24 86.31 -45.16 2 0 2.42-999 ?-999 ?-999 ? C MLY D 49 mLEU^D 51 29.12 86.97 -47.94 28.96 85.98 -47.88 27.31 88.35 -47.38 26.74 87.54 -46.67 28.19 87.88 -48.54 27.34 87.17 -49.56 3 0 6.00-999 ?-999 ?-999 ? C MLY D 49 mILE^D 52 27.18 89.66 -47.22 27.71 90.22 -47.86 25.27 91.01 -46.96 25.58 91.93 -47.68 26.35 90.24 -46.22 27.12 91.23 -45.30 3 0 8.29-999 ?-999 ?-999 ? C MLY D 49 mLEU^D 53 24.03 90.60 -46.80 23.96 89.73 -46.30 22.40 92.34 -46.25 21.98 91.94 -45.14 22.88 91.35 -47.29 21.72 90.43 -47.63 3 0 7.21-999 ?-999 ?-999 ? CH2 MLY D 104 mILE^D 54 22.38 93.62 -46.63 22.71 93.77 -47.56 20.61 95.24 -46.29 20.57 95.74 -47.42 21.92 94.68 -45.74 22.94 95.84 -45.66 3 0 5.38-999 ?-999 ?-999 ? N MLY D 56 mASP^D 55 19.56 95.15 -45.47 19.76 94.69 -44.60 17.80 96.68 -44.73 17.59 96.35 -43.55 18.24 95.67 -45.79 17.25 94.50 -45.91 2 0 2.44-999 ?-999 ?-999 ? N MLY D 56 mGLN^D 57 14.94 99.29 -43.80 15.87 99.17 -43.46 12.83 100.62 -43.65 13.25 101.15 -42.65 13.56 99.47 -44.28 12.75 98.18 -44.12 2 0 2.40-999 ?-999 ?-999 ? C MLY D 56 mGLY^D 58 11.72 100.98 -44.28 11.55 100.47 -45.12 11.28 103.36 -44.34 12.29 103.46 -45.03 10.85 102.02 -43.78-999.99-999.99-999.99 1 0 5.67-999 ?-999 ?-999 ? N MLY D 62 mVAL^D 59 10.47 104.36 -44.08 9.63 104.09 -43.61 11.95 106.22 -43.55 12.80 106.97 -44.00 10.80 105.73 -44.44 9.55 106.66 -44.28 3 0 6.88-999 ?-999 ?-999 ? N MLY D 62 mTHR^D 60 11.98 105.78 -42.30 11.26 105.12 -42.07 14.23 105.38 -41.40 15.26 105.76 -40.86 12.97 106.24 -41.34 12.40 106.21 -39.91 2 0 4.32-999 ?-999 ?-999 ? N MLY D 62 mGLY^D 61 14.15 104.22 -42.07 13.26 104.04 -42.47 15.77 102.72 -40.86 16.92 102.32 -40.76 15.30 103.31 -42.19-999.99-999.99-999.99 1 0 2.45-999 ?-999 ?-999 ? N MLY D 62 mVAL^D 64 16.64 97.42 -39.55 15.84 97.70 -39.03 18.14 95.52 -40.08 18.08 95.06 -38.95 17.82 97.00 -40.31 19.03 97.86 -39.93 3 0 2.44-999 ?-999 ?-999 ? C MLY D 63 mSER^D 65 18.39 94.78 -41.15 18.20 95.23 -42.02 20.23 93.22 -41.72 20.44 93.78 -42.82 18.90 93.40 -41.01 17.90 92.38 -41.55 2 0 5.71-999 ?-999 ?-999 ? C MLY D 63 mTYR^D 66 21.12 92.44 -41.09 20.84 92.16 -40.17 22.28 90.54 -41.83 22.30 89.84 -40.83 22.36 92.04 -41.70 23.60 92.39 -40.85 3 0 8.27-999 ?-999 ?-999 ? N MLY D 56 mHIS^D 67 22.20 90.04 -43.06 22.17 90.73 -43.79 23.52 88.18 -43.85 23.88 88.48 -44.99 22.15 88.62 -43.30 21.06 88.28 -44.30 3 0 7.70-999 ?-999 ?-999 ? O MLY C 92 mSER^D 68 24.24 87.41 -43.04 23.76 87.22 -42.18 25.51 85.52 -43.99 24.92 84.60 -43.41 25.58 86.91 -43.38 26.45 86.87 -42.12 2 0 8.06-999 ?-999 ?-999 ? O MLY D 49 mILE^D 69 26.07 85.39 -45.20 26.49 86.22 -45.56 27.50 83.76 -46.26 28.08 84.33 -47.23 26.06 84.14 -45.92 25.21 84.25 -47.20 3 0 6.68-999 ?-999 ?-999 ? O MLY D 49 mPRO^D 70 28.10 82.84 -45.46 27.60 82.55 -44.65 29.38 81.80 -47.22 28.37 81.19 -47.58 29.43 82.33 -45.80 29.65 81.20 -44.79 3 0 3.86-999 ?-999 ?-999 ? O MLY D 49 mTYR^D 71 30.45 81.96 -47.99 31.27 82.32 -47.54 30.14 80.11 -49.65 29.48 79.73 -50.63 30.38 81.61 -49.41 31.62 82.11 -50.15 3 0 2.44-999 ?-999 ?-999 ? N MLY D 72 mALA^D 73 28.06 78.38 -48.18 29.04 78.54 -48.27 25.83 78.40 -49.32 24.64 78.10 -49.35 26.61 78.14 -48.04 26.03 78.99 -46.87 2 0 2.46-999 ?-999 ?-999 ? C MLY D 72 mILE^D 74 26.49 78.95 -50.35 27.43 79.20 -50.16 25.85 77.82 -52.41 26.88 77.33 -52.85 25.85 79.16 -51.66 26.54 80.28 -52.48 3 0 4.57-999 ?-999 ?-999 ? C MLY D 72 mVAL^D 75 24.67 77.24 -52.55 23.89 77.80 -52.26 24.43 75.92 -54.61 25.12 75.18 -55.29 24.54 75.90 -53.08 23.33 75.22 -52.47 3 0 5.13-999 ?-999 ?-999 ? NZ MLY A 72 mHIS^D 76 23.50 76.73 -55.13 22.95 77.21 -54.45 22.63 78.21 -56.81 22.10 78.82 -55.88 23.33 76.88 -56.56 22.61 75.67 -57.22 3 0 6.43-999 ?-999 ?-999 ? O MLY D 92 mPHE^D 77 22.68 78.67 -58.06 23.16 78.09 -58.72 21.67 79.94 -59.86 22.23 79.20 -60.65 22.07 79.94 -58.40 22.99 81.14 -58.08 3 0 3.18-999 ?-999 ?-999 ? O MLY D 92 mGLN^D 78 20.72 80.81 -60.18 20.46 81.44 -59.45 19.83 82.25 -61.90 19.34 83.04 -61.07 20.11 80.81 -61.51 18.81 80.00 -61.48 2 0 3.97-999 ?-999 ?-999 ? O MLY D 92 mVAL^D 79 20.13 82.58 -63.15 20.64 81.89 -63.65 18.84 83.64 -64.94 19.15 82.81 -65.80 19.74 83.88 -63.70 20.94 84.76 -64.02 3 0 5.20-999 ?-999 ?-999 ? N MLY D 92 mGLU^D 80 17.69 84.31 -64.95 17.53 84.86 -64.13 16.63 85.61 -66.61 16.54 86.60 -65.87 16.75 84.25 -66.04 15.35 83.85 -65.55 2 0 5.50-999 ?-999 ?-999 ? CB MLY A 63 mTHR^D 81 16.61 85.67 -67.92 16.70 84.78 -68.37 15.03 87.41 -68.47 14.15 86.63 -68.09 16.47 86.94 -68.62 16.86 86.85 -70.10 2 0 4.72-999 ?-999 ?-999 ? O4 PEG D3127 mALA^D 82 14.81 88.70 -68.77 15.62 89.18 -69.08 12.43 88.70 -69.50 11.36 88.39 -69.00 13.50 89.35 -68.66 13.62 90.83 -69.06 2 0 5.04-999 ?-999 ?-999 ? O2 GOL D3126 mGLY^D 83 12.70 88.53 -70.79 13.60 88.86 -71.06 10.91 88.98 -72.40 10.92 89.06 -73.63 11.73 87.92 -71.70-999.99-999.99-999.99 1 0 -3.44-999 ?-999 ?-999 ? O MLY A 62s mTHR^D 84 10.24 89.81 -71.60 10.35 89.59 -70.63 9.90 92.25 -71.42 10.63 92.23 -70.41 9.43 90.94 -72.09 7.95 90.69 -71.79 2 0 -4.12-999 ?-999 ?-999 ? O2 GOL D3126s mPHE^D 85 9.48 93.38 -71.99 8.86 93.25 -72.76 9.29 95.14 -70.17 9.85 95.99 -69.51 9.91 94.68 -71.47 9.73 95.75 -72.54 3 0 -4.27-999 ?-999 ?-999 ? O2 GOL D3126s mASP^D 86 8.16 94.58 -69.77 7.80 93.90 -70.41 8.08 94.13 -67.29 7.58 94.26 -66.17 7.54 94.95 -68.49 6.01 94.81 -68.58 2 0 7.58-999 ?-999 ?-999 ? O2 GOL D3126 mMETD 87 9.10 93.30 -67.54 9.42 93.34 -68.48 11.19 92.72 -66.39 11.79 93.26 -67.31 9.70 92.42 -66.51 9.60 90.95 -66.95 2 0 5.53-999 ?-999 ?-999 ? CH1 MLY A 63 mASP^D 88 11.79 92.31 -65.27 11.16 91.96 -64.58 13.91 91.02 -65.25 13.23 90.01 -65.06 13.27 92.39 -65.12 13.64 92.96 -63.76 2 0 5.99-999 ?-999 ?-999 ? CA MLY D 107 mALA^D 89 15.21 90.98 -65.56 15.58 91.85 -65.90 16.00 89.47 -63.89 15.88 90.39 -63.08 16.01 89.77 -65.40 17.43 89.97 -65.89 2 0 5.88-999 ?-999 ?-999 ? O4 PEG D3127 mGLU^D 90 16.18 88.21 -63.53 16.41 87.59 -64.28 17.15 86.84 -61.71 17.48 85.88 -62.45 16.06 87.80 -62.15 14.72 87.13 -61.98 2 0 3.52-999 ?-999 ?-999 ? O MLY D 104 mLEU^D 91 17.67 87.07 -60.51 17.33 87.91 -60.08 17.95 85.42 -58.77 17.23 86.02 -57.97 18.64 86.19 -59.87 19.78 86.99 -59.24 3 0 2.42-999 ?-999 ?-999 ? N MLY D 92 mLEU^D 93 19.23 82.76 -55.73 18.43 83.10 -56.22 19.86 81.32 -53.97 19.09 81.73 -53.10 20.39 82.26 -55.03 21.13 83.43 -54.40 3 0 2.45-999 ?-999 ?-999 ? C MLY D 92 mTRP^D 94 20.22 80.06 -54.07 20.79 79.84 -54.86 20.94 78.89 -52.14 22.12 78.65 -52.54 19.81 79.08 -53.10 19.46 77.76 -53.72 3 0 5.40-999 ?-999 ?-999 ? C MLY D 92 mILE^D 95 20.56 78.93 -50.87 19.57 79.04 -50.72 21.20 77.69 -48.88 20.04 77.32 -48.70 21.53 78.82 -49.79 21.76 80.14 -49.02 3 0 7.41-999 ?-999 ?-999 ? O MLY D 72 mSER^D 96 22.27 77.10 -48.35 23.15 77.53 -48.56 21.38 76.26 -46.25 21.42 77.36 -45.73 22.18 75.94 -47.53 23.60 75.46 -47.18 2 0 6.52-999 ?-999 ?-999 ? O MLY D 72 mGLY^D 97 20.63 75.31 -45.76 20.63 74.47 -46.29 18.67 76.51 -44.60 18.06 76.82 -43.60 19.87 75.56 -44.51-999.99-999.99-999.99 1 0 8.52-999 ?-999 ?-999 ? O1 GOL C2126 mGLN^D 98 18.33 76.92 -45.83 18.95 76.56 -46.53 16.51 77.19 -47.36 17.13 77.04 -48.42 17.20 77.78 -46.14 17.69 79.18 -46.48 2 0 9.53-999 ?-999 ?-999 ? O1 GOL C2126 mHIS^D 99 15.23 76.89 -47.24 14.82 77.17 -46.38 14.20 77.05 -49.54 14.32 76.61 -50.68 14.53 76.19 -48.32 13.23 75.56 -47.81 3 0 11.38-999 ?-999 ?-999 ? O1 GOL C2126 mGLU^D 100 13.73 78.25 -49.29 13.65 78.47 -48.31 14.57 79.91 -50.93 15.37 80.35 -50.12 13.36 79.17 -50.38 12.38 80.21 -49.85 2 0 8.89-999 ?-999 ?-999 ? CB MLY D 92 mPRO^D 101 14.69 80.07 -52.28 14.00 79.63 -52.85 15.67 82.36 -52.46 14.55 82.85 -52.29 15.81 80.88 -52.80 15.69 80.73 -54.31 3 0 5.45-999 ?-999 ?-999 ? CB MLY D 92 mLEU^D 102 16.79 83.05 -52.37 17.62 82.49 -52.32 16.46 84.90 -53.78 17.03 84.32 -54.70 16.78 84.50 -52.33 18.13 85.04 -51.90 3 0 4.85-999 ?-999 ?-999 ? CE MLY D 104 mVAL^D 103 15.56 85.85 -53.99 15.18 86.24 -53.15 15.39 87.74 -55.51 14.91 88.51 -54.72 15.17 86.26 -55.33 13.69 85.91 -55.58 3 0 2.44-999 ?-999 ?-999 ? N MLY D 104 mGLU^D 105 15.62 91.07 -58.45 15.68 90.67 -57.54 16.89 92.27 -60.08 17.47 92.91 -59.21 15.54 91.65 -59.76 14.46 92.73 -59.80 2 0 2.42-999 ?-999 ?-999 ? C MLY D 104 mLEU^D 106 17.35 92.05 -61.31 16.77 91.43 -61.84 18.10 93.71 -62.81 17.70 93.45 -63.96 18.58 92.63 -61.86 19.40 91.56 -62.59 3 0 2.41-999 ?-999 ?-999 ? N MLY D 107 mARG^D 108 17.71 96.84 -65.39 17.26 96.50 -64.57 19.23 98.56 -66.21 18.85 99.34 -65.33 18.38 97.35 -66.61 17.34 97.72 -67.69 2 0 -2.47-999 ?-999 ?-999 ? C MLY D 107s mGLY^D 109 20.43 98.65 -66.77 20.62 97.92 -67.42 22.31 99.50 -65.31 23.35 100.16 -65.22 21.36 99.75 -66.46-999.99-999.99-999.99 1 0 4.33-999 ?-999 ?-999 ? O MLY D 107 mTHR^D 110 21.97 98.56 -64.42 21.08 98.13 -64.60 23.85 97.16 -63.75 23.81 96.72 -64.89 22.83 98.19 -63.29 22.01 97.61 -62.13 2 0 3.77-999 ?-999 ?-999 ? O MLY D 107 mASP^D 111 24.74 96.75 -62.85 24.60 97.13 -61.93 25.28 94.37 -63.13 25.64 93.60 -62.26 25.82 95.82 -63.20 27.01 96.00 -62.25 2 0 6.34-999 ?-999 ?-999 ? O MLY D 107 mVAL^D 112 24.40 94.06 -64.07 24.25 94.81 -64.71 24.71 91.61 -64.40 24.61 90.56 -63.78 23.73 92.76 -64.17 22.67 92.80 -65.30 3 0 5.56-999 ?-999 ?-999 ? O MLY D 107 mVAL^D 113 25.67 91.82 -65.30 25.66 92.74 -65.69 27.72 90.65 -64.60 28.13 89.56 -64.25 26.63 90.78 -65.66 27.33 91.12 -67.01 3 0 5.49-999 ?-999 ?-999 ? N MLY D 117 mGLY^D 114 28.17 91.79 -64.11 27.76 92.60 -64.53 28.84 91.11 -61.80 29.67 90.38 -61.28 29.18 91.87 -63.07-999.99-999.99-999.99 1 0 4.53-999 ?-999 ?-999 ? N MLY D 117 mILE^D 115 27.62 91.28 -61.30 27.02 91.89 -61.82 27.24 89.05 -60.29 27.57 88.31 -59.37 27.23 90.58 -60.08 25.87 91.05 -59.50 3 0 4.36-999 ?-999 ?-999 ? N MLY D 117 mGLN^D 116 26.93 88.58 -61.50 26.68 89.28 -62.17 28.40 86.61 -61.73 28.67 85.51 -61.25 26.95 87.13 -61.77 26.34 86.83 -63.13 2 0 -2.42-999 ?-999 ?-999 ? N MLY D 117s mTHR^D 118 30.88 88.01 -60.09 30.60 87.96 -61.05 30.77 86.88 -57.94 31.54 86.24 -57.22 31.28 88.08 -58.72 30.80 89.39 -58.08 2 0 2.41-999 ?-999 ?-999 ? C MLY D 117 mILE^D 119 29.49 86.57 -58.05 28.94 87.18 -58.61 29.79 84.11 -57.74 30.23 83.34 -56.85 28.99 85.38 -57.36 27.44 85.17 -57.57 3 0 4.42-999 ?-999 ?-999 ? O MLY D 117 mALA^D 120 30.06 83.93 -59.03 29.68 84.62 -59.64 32.29 82.80 -58.91 32.80 81.76 -58.47 30.86 82.78 -59.49 30.93 82.70 -61.04 2 0 3.66-999 ?-999 ?-999 ? O MLY D 117 mARG^D 121 32.96 83.93 -58.94 32.50 84.69 -59.39 34.32 83.53 -56.84 35.17 82.72 -56.42 34.31 83.98 -58.32 34.89 85.37 -58.35 2 0 3.85-999 ?-999 ?-999 ? O MLY D 117 mTYR^D 122 33.43 84.08 -56.05 32.79 84.70 -56.51 32.88 82.42 -54.21 33.36 81.80 -53.26 33.44 83.77 -54.60 32.70 84.85 -53.81 3 0 6.53-999 ?-999 ?-999 ? O MLY D 117 mALA^D 123 31.87 81.96 -54.93 31.64 82.54 -55.72 31.87 79.53 -55.12 31.90 78.50 -54.47 31.15 80.74 -54.59 29.74 80.76 -55.11 2 0 4.89-999 ?-999 ?-999 ? CH2 MLY A 72 mLEU^D 124 32.49 79.66 -56.27 32.47 80.57 -56.67 34.66 78.54 -56.58 35.28 77.50 -56.67 33.15 78.54 -56.88 32.93 78.59 -58.39 3 0 5.11-999 ?-999 ?-999 ? CH2 MLY A 72 mGLY^D 125 35.24 79.71 -56.30 34.60 80.48 -56.22 37.40 79.78 -57.49 36.79 79.78 -58.56 36.69 79.85 -56.14-999.99-999.99-999.99 1 0 4.51-999 ?-999 ?-999 ? CH2 MLY A 49 mASP^E 15 26.51 38.20 -61.50 25.66 38.35 -61.01 28.43 39.30 -62.62 27.94 39.98 -63.51 27.79 37.97 -62.24 27.54 37.14 -63.49 2 0 5.32-999 ?-999 ?-999 ? N MLY E 18 mLEU^E 16 29.56 39.63 -61.99 29.90 38.91 -61.38 30.78 41.22 -63.57 30.97 42.40 -63.93 30.21 40.94 -62.17 31.31 41.15 -61.12 3 0 4.83-999 ?-999 ?-999 ? N MLY E 18 mGLY^E 17 31.06 40.16 -64.33 30.87 39.29 -63.89 30.58 40.74 -66.74 30.83 41.72 -67.44 31.59 40.27 -65.70-999.99-999.99-999.99 1 0 2.44-999 ?-999 ?-999 ? N MLY E 18 mLEU^E 19 28.02 42.19 -65.99 28.28 41.31 -66.38 28.58 44.64 -65.78 28.12 45.70 -66.20 27.62 43.49 -65.42 27.50 43.38 -63.90 3 0 2.46-999 ?-999 ?-999 ? C MLY E 18 mALA^E 20 29.89 44.43 -65.61 30.11 43.54 -65.22 30.83 45.78 -67.46 31.01 46.94 -67.84 30.89 45.45 -65.97 32.28 45.00 -65.60 2 0 4.64-999 ?-999 ?-999 ? O MLY E 18 mALA^E 21 30.58 44.76 -68.29 30.51 43.87 -67.84 29.23 45.84 -70.06 29.34 46.78 -70.86 30.43 44.95 -69.73 30.29 43.58 -70.42 2 0 3.79-999 ?-999 ?-999 ? O MLY E 18 mGLU^E 22 28.08 45.55 -69.46 28.12 44.74 -68.87 27.03 47.79 -69.17 26.69 48.72 -69.87 26.88 46.35 -69.67 25.66 45.72 -68.97 2 0 3.95-999 ?-999 ?-999 ? O MLY E 18 mLEU^E 23 27.53 47.95 -67.94 27.82 47.10 -67.51 28.79 50.17 -67.73 28.72 51.38 -67.56 27.64 49.28 -67.31 27.72 49.13 -65.79 3 0 5.70-999 ?-999 ?-999 ? O4 PEG E4126 mSER^E 24 29.83 49.57 -68.29 29.69 48.61 -68.49 30.97 51.65 -69.27 31.69 52.57 -68.91 31.08 50.29 -68.56 32.05 49.37 -69.33 2 0 5.88-999 ?-999 ?-999 ? CH2 MLY A 117 mPRO^E 25 30.08 51.79 -70.28 29.53 50.98 -70.51 29.46 54.24 -70.09 29.66 55.40 -70.49 29.96 53.08 -70.95 28.98 52.81 -72.09 3 0 5.12-999 ?-999 ?-999 ? CH2 MLY A 117 mILE^E 26 28.80 53.96 -68.96 28.64 52.99 -68.79 29.14 55.10 -66.74 28.81 55.86 -65.86 28.36 55.06 -68.06 26.84 55.06 -67.82 3 0 -4.39-999 ?-999 ?-999 ? CB MLY A 117s mLEU^E 27 30.18 54.29 -66.63 30.28 53.64 -67.38 32.21 55.34 -65.81 32.56 55.55 -66.98 31.10 54.34 -65.50 31.73 52.98 -65.25 3 0 5.25-999 ?-999 ?-999 ? CH2 MLY A 117 mGLY^E 28 32.74 55.96 -64.76 32.26 55.79 -63.90 35.10 55.94 -65.28 35.05 54.70 -65.20 33.91 56.81 -64.88-999.99-999.99-999.99 1 0 4.62-999 ?-999 ?-999 ? CE MLY A 117 mASP^E 29 36.17 56.59 -65.73 36.08 57.59 -65.69 38.01 55.06 -65.13 38.38 53.91 -65.37 37.35 55.88 -66.22 38.39 56.86 -66.83 2 0 4.43-999 ?-999 ?-999 ? CH2 MLY A 117 mASN^E 30 38.17 55.64 -63.95 37.81 56.57 -63.87 37.88 54.18 -61.95 38.32 53.47 -61.06 38.84 54.92 -62.88 39.79 55.85 -62.13 2 0 5.22-999 ?-999 ?-999 ? NZ MLY E 49 mGLU^E 31 36.58 54.29 -62.19 36.36 54.89 -62.96 35.55 52.11 -61.66 35.70 51.70 -62.80 35.57 53.61 -61.38 34.20 54.22 -61.69 2 0 4.54-999 ?-999 ?-999 ? NZ MLY E 49 mGLU^E 32 35.38 51.28 -60.64 35.32 51.74 -59.75 34.11 49.22 -60.13 33.66 49.76 -59.14 35.28 49.83 -60.85 36.58 49.08 -60.49 2 0 6.77-999 ?-999 ?-999 ? N MLY E 49 mLEU^E 33 33.62 48.10 -60.65 34.06 47.83 -61.51 33.18 46.46 -59.02 34.16 45.79 -59.31 32.55 47.34 -60.05 31.80 46.49 -61.07 3 0 7.77-999 ?-999 ?-999 ? N MLY E 49 mGLN^E 34 32.59 46.45 -57.83 31.75 46.98 -57.78 32.24 44.64 -56.17 32.71 43.55 -55.93 33.16 45.72 -56.72 33.60 46.70 -55.63 2 0 8.42-999 ?-999 ?-999 ? N MLY E 49 mLEU^E 35 30.95 44.93 -56.01 30.69 45.85 -56.27 28.66 44.11 -56.07 28.30 45.23 -56.43 30.04 43.91 -55.47 29.95 44.03 -53.94 3 0 9.21-999 ?-999 ?-999 ? N MLY E 38 mALA^E 36 27.88 43.04 -56.18 28.31 42.17 -55.96 25.56 42.21 -55.87 25.94 41.09 -55.53 26.50 43.18 -56.60 26.38 43.08 -58.11 2 0 5.70-999 ?-999 ?-999 ? N MLY E 38 mTYR^E 37 24.35 42.68 -55.59 24.21 43.62 -55.91 21.98 42.01 -55.61 21.53 43.12 -55.97 23.32 41.92 -54.88 23.10 42.48 -53.47 3 0 2.42-999 ?-999 ?-999 ? N MLY E 38 mMETE 39 18.18 41.98 -55.30 18.94 41.83 -55.93 15.81 41.66 -55.01 15.89 41.01 -56.05 17.07 42.21 -54.36 16.89 43.70 -54.09 2 0 2.46-999 ?-999 ?-999 ? C MLY E 38 mVAL^E 40 14.65 41.95 -54.43 14.72 42.54 -53.63 13.15 41.89 -56.42 13.15 41.08 -57.34 13.38 41.42 -54.96 12.17 41.75 -54.00 3 0 5.41-999 ?-999 ?-999 ? CE MLY E 38 mARG^E 41 13.02 43.20 -56.60 13.08 43.73 -55.76 14.04 44.59 -58.41 14.06 45.09 -59.53 12.81 43.80 -57.92 11.62 44.76 -57.85 2 0 4.65-999 ?-999 ?-999 ? CH2 MLY E 38 mASP^E 42 15.05 44.68 -57.55 14.95 44.07 -56.77 17.49 44.84 -57.81 17.60 43.72 -57.35 16.18 45.56 -57.72 16.27 46.44 -56.46 2 0 5.39-999 ?-999 ?-999 ? NZ MLY E 38 mLEU^E 43 18.49 45.53 -58.35 18.20 46.39 -58.77 20.67 46.20 -57.64 20.54 47.38 -57.99 19.87 45.09 -58.35 20.34 44.86 -59.78 3 0 4.76-999 ?-999 ?-999 ? CA MLY E 38 mPHE^E 44 21.47 45.83 -56.65 21.44 44.84 -56.46 23.72 46.54 -56.35 24.36 45.53 -55.99 22.29 46.74 -55.89 22.21 46.47 -54.40 3 0 5.95-999 ?-999 ?-999 ? N MLY E 38 mVAL^E 45 24.22 47.52 -57.11 23.59 48.29 -57.26 26.48 48.45 -56.95 26.36 49.67 -57.09 25.55 47.47 -57.67 25.51 47.78 -59.18 3 0 8.05-999 ?-999 ?-999 ? N MLY E 38 mPHE^E 46 27.43 47.90 -56.22 27.42 46.90 -56.21 29.66 48.90 -56.31 30.44 47.97 -56.53 28.40 48.69 -55.50 28.72 48.02 -54.15 3 0 7.02-999 ?-999 ?-999 ? N MLY E 49 mTHR^E 47 29.90 50.14 -56.73 29.15 50.78 -56.56 32.08 51.11 -56.37 31.72 51.30 -55.19 31.16 50.49 -57.38 30.94 51.47 -58.58 2 0 4.14-999 ?-999 ?-999 ? N MLY E 49 mSER^E 48 33.31 51.42 -56.82 33.50 51.14 -57.76 33.78 53.54 -55.55 34.30 54.10 -54.59 34.26 52.12 -55.96 35.62 52.21 -56.63 2 0 2.50-999 ?-999 ?-999 ? N MLY E 49 mARG^E 50 30.03 54.73 -56.04 31.02 54.61 -56.17 27.91 53.58 -55.83 28.42 52.57 -56.33 28.61 54.89 -55.85 27.99 55.75 -56.99 2 0 2.41-999 ?-999 ?-999 ? C MLY E 49 mLEU^E 51 26.74 53.63 -55.24 26.57 54.47 -54.72 24.91 52.88 -56.53 24.31 53.96 -56.62 25.78 52.59 -55.34 24.93 52.54 -54.08 3 0 5.96-999 ?-999 ?-999 ? C MLY E 49 mILE^E 52 24.84 51.95 -57.46 25.46 51.18 -57.31 22.74 51.08 -58.35 22.95 49.88 -58.29 23.90 52.06 -58.59 24.58 51.82 -59.95 3 0 8.39-999 ?-999 ?-999 ? C MLY E 49 mLEU^E 53 21.52 51.59 -58.15 21.53 52.59 -58.03 19.73 50.60 -59.49 19.34 51.58 -60.12 20.29 50.77 -58.11 19.19 51.40 -57.25 3 0 6.64-999 ?-999 ?-999 ? CH2 MLY E 104 mILE^E 54 19.66 49.36 -59.97 19.98 48.65 -59.34 17.79 48.36 -61.11 17.74 47.28 -60.53 19.14 49.07 -61.29 20.12 48.22 -62.12 3 0 6.03-999 ?-999 ?-999 ? N MLY E 56 mASP^E 55 16.73 48.98 -61.63 16.98 49.74 -62.24 14.56 48.43 -62.66 15.05 48.81 -63.74 15.33 48.60 -61.36 14.69 49.71 -60.49 2 0 2.42-999 ?-999 ?-999 ? N MLY E 56 mGLN^E 57 10.93 49.51 -64.15 11.67 48.87 -64.35 8.71 50.26 -64.88 8.75 49.35 -65.71 9.84 50.45 -63.86 10.39 51.89 -63.90 2 0 2.44-999 ?-999 ?-999 ? C MLY E 56 mGLY^E 58 7.70 51.12 -64.79 7.77 51.77 -64.04 5.34 50.42 -65.19 5.38 49.80 -64.11 6.58 51.10 -65.74-999.99-999.99-999.99 1 0 4.59-999 ?-999 ?-999 ? CB MLY E 63 mVAL^E 59 4.24 50.56 -65.93 4.38 51.17 -66.72 3.12 48.39 -65.83 2.51 47.60 -65.09 2.97 49.90 -65.64 1.83 50.43 -66.54 3 0 7.13-999 ?-999 ?-999 ? N MLY E 62 mTHR^E 60 3.90 48.01 -66.85 4.12 48.75 -67.48 5.83 46.66 -66.47 6.05 47.17 -65.36 4.38 46.64 -67.02 4.28 46.16 -68.51 2 0 4.87-999 ?-999 ?-999 ? N MLY E 62 mGLY^E 61 6.81 46.14 -67.21 6.50 45.76 -68.08 9.17 46.38 -67.90 10.16 45.67 -68.01 8.20 46.15 -66.75-999.99-999.99-999.99 1 0 2.43-999 ?-999 ?-999 ? N MLY E 62 mVAL^E 64 13.72 50.79 -67.57 12.98 51.03 -68.20 15.40 51.74 -66.16 15.57 52.68 -66.94 14.80 50.45 -66.66 15.85 49.58 -67.32 3 0 2.41-999 ?-999 ?-999 ? C MLY E 63 mSER^E 65 15.65 51.77 -64.85 15.39 50.93 -64.37 17.58 52.53 -63.56 17.72 51.41 -63.04 16.26 52.91 -64.19 15.34 53.44 -63.11 2 0 5.66-999 ?-999 ?-999 ? C MLY E 63 mTYR^E 66 18.52 53.47 -63.63 18.25 54.27 -64.17 19.93 54.57 -62.08 20.10 55.72 -62.52 19.83 53.38 -63.02 20.94 53.42 -64.07 3 0 -6.11-999 ?-999 ?-999 ? C2 PEG E4126s mHIS^E 67 19.77 54.29 -60.80 19.61 53.32 -60.60 21.22 55.33 -59.13 21.60 54.39 -58.41 19.83 55.33 -59.78 18.68 55.15 -58.79 3 0 7.74-999 ?-999 ?-999 ? O MLY A 92 mSER^E 68 21.98 56.36 -59.45 21.54 57.00 -60.07 23.30 57.29 -57.60 22.82 58.44 -57.49 23.32 56.54 -58.94 24.20 57.25 -59.97 2 0 8.13-999 ?-999 ?-999 ? O MLY A 92 mILE^E 69 23.82 56.63 -56.58 24.18 55.74 -56.83 25.28 57.22 -54.74 25.84 56.19 -54.33 23.84 57.18 -55.23 22.98 56.35 -54.27 3 0 6.67-999 ?-999 ?-999 ? O MLY E 49 mPRO^E 70 25.89 58.40 -54.78 25.40 59.14 -55.23 27.17 58.14 -52.71 26.18 58.40 -52.03 27.20 58.53 -54.19 27.50 60.03 -54.35 3 0 3.86-999 ?-999 ?-999 ? O MLY E 49 mTYR^E 71 28.23 57.50 -52.21 29.02 57.43 -52.82 27.97 58.03 -49.76 27.27 57.80 -48.79 28.17 56.95 -50.85 29.40 56.07 -50.57 3 0 2.46-999 ?-999 ?-999 ? N MLY E 72 mALA^E 73 26.03 60.40 -49.91 27.00 60.20 -49.96 23.78 59.75 -48.94 22.64 60.03 -48.63 24.59 60.71 -49.83 23.98 60.79 -51.22 2 0 2.43-999 ?-999 ?-999 ? C MLY E 72 mILE^E 74 24.36 58.62 -48.56 25.27 58.47 -48.94 23.93 58.22 -46.23 24.99 58.02 -45.63 23.67 57.69 -47.65 24.15 56.21 -47.82 3 0 4.58-999 ?-999 ?-999 ? C MLY E 72 mVAL^E 75 22.97 58.95 -45.70 22.12 58.95 -46.23 22.72 58.90 -43.19 23.17 59.18 -42.10 23.17 59.68 -44.44 22.56 61.06 -44.50 3 0 5.09-999 ?-999 ?-999 ? O MLY E 72 mHIS^E 76 21.83 57.95 -43.37 21.38 57.99 -44.26 20.82 55.74 -42.96 20.28 55.80 -44.07 21.54 56.93 -42.35 20.88 57.49 -41.08 3 0 -6.42-999 ?-999 ?-999 ? O MLY E 92s mPHE^E 77 20.84 54.63 -42.22 21.29 54.75 -41.34 19.84 52.48 -41.56 20.31 52.62 -40.43 20.25 53.38 -42.70 21.18 52.65 -43.69 3 0 3.20-999 ?-999 ?-999 ? O MLY E 92 mGLN^E 78 18.96 51.55 -41.87 18.74 51.48 -42.84 17.94 49.39 -41.41 17.53 49.28 -42.57 18.37 50.72 -40.86 17.13 51.44 -40.29 2 0 3.92-999 ?-999 ?-999 ? O MLY E 92 mVAL^E 79 18.04 48.37 -40.57 18.54 48.56 -39.73 16.54 46.76 -39.71 16.91 46.92 -38.56 17.47 47.07 -40.87 18.51 45.95 -41.09 3 0 5.17-999 ?-999 ?-999 ? N MLY E 92 mGLU^E 80 15.33 46.37 -40.04 15.18 46.31 -41.03 13.79 44.63 -39.39 13.54 44.31 -40.56 14.31 46.03 -39.06 13.19 47.07 -39.12 2 0 6.12-999 ?-999 ?-999 ? CG MLY B 63 mTHR^E 81 13.70 43.80 -38.37 14.03 44.18 -37.50 11.91 42.37 -37.63 11.80 43.06 -36.60 13.16 42.46 -38.50 14.16 41.42 -38.04 2 0 5.65-999 ?-999 ?-999 ? CG MLY B 63 mALA^E 82 10.98 41.51 -38.02 11.19 41.04 -38.88 9.56 39.81 -37.03 9.63 39.04 -37.99 9.76 41.30 -37.24 8.58 41.90 -37.96 2 0 4.19-999 ?-999 ?-999 ? CA MLY B 63 mGLY^E 83 9.31 39.40 -35.79 9.32 40.14 -35.12 10.29 37.31 -34.90 11.37 37.89 -34.84 9.06 38.01 -35.45-999.99-999.99-999.99 1 0 4.16-999 ?-999 ?-999 ? O MLY B 62 mTHR^E 84 10.12 36.06 -34.50 9.17 35.75 -34.56 11.61 34.19 -35.10 12.80 34.06 -35.48 11.22 35.22 -34.01 10.81 34.51 -32.72 2 0 5.75-999 ?-999 ?-999 ? CB MLY B 62 mPHE^E 85 10.61 33.48 -35.60 9.72 33.69 -35.19 10.21 32.94 -37.97 9.15 33.55 -37.99 10.79 32.48 -36.67 10.21 31.14 -36.23 3 0 9.15-999 ?-999 ?-999 ? O MLY B 62 mASP^E 86 10.94 32.64 -39.05 11.76 32.10 -38.83 10.34 34.57 -40.43 9.29 35.06 -40.87 10.60 33.05 -40.40 9.40 32.25 -40.91 2 0 9.67-999 ?-999 ?-999 ? C MLY E 107 mMETE 87 11.34 35.30 -39.97 12.17 34.79 -39.74 11.13 37.51 -41.13 11.74 37.15 -42.15 11.21 36.74 -39.81 12.41 37.29 -39.05 2 0 7.84-999 ?-999 ?-999 ? O MLY B 62 mASP^E 88 10.36 38.59 -41.07 9.77 38.65 -40.26 11.62 40.45 -41.78 12.07 40.53 -40.60 10.38 39.58 -42.10 9.12 40.44 -42.05 2 0 7.38-999 ?-999 ?-999 ? CA MLY E 107 mALA^E 89 12.22 41.00 -42.83 11.84 40.72 -43.72 13.21 43.00 -43.77 12.91 42.72 -44.92 13.32 41.94 -42.69 14.68 41.23 -42.73 2 0 6.40-999 ?-999 ?-999 ? O MLY E 104 mGLU^E 90 13.46 44.24 -43.37 13.76 44.33 -42.42 14.52 46.28 -44.10 14.93 46.56 -42.98 13.32 45.37 -44.26 12.05 46.10 -43.87 2 0 3.55-999 ?-999 ?-999 ? O MLY E 104 mLEU^E 91 15.09 46.69 -45.22 14.72 46.27 -46.05 15.59 49.03 -45.61 14.82 49.17 -46.56 16.16 47.65 -45.26 17.20 47.25 -46.31 3 0 2.43-999 ?-999 ?-999 ? N MLY E 92 mLEU^E 93 17.14 52.91 -46.45 16.35 52.35 -46.22 17.81 55.15 -47.02 16.99 55.40 -47.92 18.31 53.73 -46.79 19.00 53.28 -48.08 3 0 2.47-999 ?-999 ?-999 ? C MLY E 92 mTRP^E 94 18.26 56.07 -46.18 18.89 55.73 -45.48 18.96 58.17 -47.08 20.15 58.10 -46.75 17.88 57.46 -46.29 17.75 58.12 -44.93 3 0 5.42-999 ?-999 ?-999 ? C MLY E 92 mILE^E 95 18.52 58.85 -48.14 17.53 58.78 -48.25 19.23 61.07 -48.68 18.14 61.57 -48.51 19.36 59.61 -49.04 18.91 59.39 -50.51 3 0 7.39-999 ?-999 ?-999 ? O MLY E 72 mSER^E 96 20.37 61.74 -48.56 21.20 61.19 -48.69 19.41 63.91 -49.13 19.36 63.71 -50.36 20.41 63.14 -48.27 21.82 63.67 -48.55 2 0 6.31-999 ?-999 ?-999 ? O MLY E 72 mGLY^E 97 18.63 64.76 -48.49 18.77 64.75 -47.50 16.27 65.03 -49.37 15.36 65.75 -49.78 17.65 65.64 -49.15-999.99-999.99-999.99 1 0 9.86-999 ?-999 ?-999 ? O MLY E 72 mGLN^E 98 16.13 63.73 -49.14 16.98 63.30 -48.84 14.27 62.62 -47.92 14.92 61.96 -47.13 14.87 62.99 -49.29 15.12 61.69 -50.07 2 0 9.18-999 ?-999 ?-999 ? O1 GOL B1126 mHIS^E 99 13.04 63.04 -47.65 12.63 63.59 -48.37 12.04 61.20 -46.28 12.15 60.63 -45.19 12.38 62.69 -46.40 11.11 63.52 -46.21 3 0 6.72-999 ?-999 ?-999 ? C1 GOL B1126 mGLU^E 100 11.64 60.57 -47.37 11.61 61.14 -48.19 12.52 58.31 -47.61 13.30 58.66 -48.46 11.29 59.15 -47.34 10.22 58.82 -48.40 2 0 7.75-999 ?-999 ?-999 ? CH1 MLY E 92 mPRO^E 101 12.66 57.19 -46.91 11.97 57.01 -46.20 13.52 55.41 -48.44 12.39 55.21 -48.79 13.78 56.31 -47.21 13.88 55.46 -45.95 3 0 5.32-999 ?-999 ?-999 ? CB MLY E 92 mLEU^E 102 14.56 54.91 -49.10 15.43 55.37 -48.93 14.08 52.59 -49.09 14.67 52.46 -48.01 14.40 53.76 -50.01 15.68 53.46 -50.80 3 0 5.04-999 ?-999 ?-999 ? CE MLY E 104 mVAL^E 103 13.13 51.75 -49.49 12.74 51.95 -50.39 12.79 49.38 -49.51 12.26 49.34 -50.63 12.70 50.63 -48.67 11.27 50.80 -48.17 3 0 2.41-999 ?-999 ?-999 ? N MLY E 104 mGLU^E 105 12.57 45.04 -49.23 12.71 45.89 -49.74 13.64 42.97 -48.58 14.27 42.92 -49.62 12.36 43.81 -48.49 11.14 43.06 -49.03 2 0 2.41-999 ?-999 ?-999 ? C MLY E 104 mLEU^E 106 14.05 42.37 -47.46 13.51 42.60 -46.65 14.55 40.10 -47.46 14.38 39.47 -46.43 15.20 41.47 -47.46 16.10 41.71 -46.26 3 0 2.41-999 ?-999 ?-999 ? N MLY E 107 mARG^E 108 13.21 36.16 -48.22 12.93 37.11 -48.37 14.29 34.38 -49.32 13.69 33.69 -50.14 13.62 34.79 -48.01 12.37 33.97 -47.70 2 0 2.45-999 ?-999 ?-999 ? C MLY E 107 mGLY^E 109 15.54 34.82 -49.48 15.93 35.18 -48.63 17.38 35.87 -50.91 18.24 35.76 -51.79 16.29 34.79 -50.75-999.99-999.99-999.99 1 0 3.43-999 ?-999 ?-999 ? O MLY E 107 mTHR^E 110 17.36 36.92 -50.08 16.59 36.92 -49.45 19.49 37.70 -49.07 19.21 37.06 -48.04 18.40 37.98 -50.12 17.78 39.40 -49.88 2 0 3.68-999 ?-999 ?-999 ? O MLY E 107 mASP^E 111 20.72 38.15 -49.33 20.82 38.54 -50.25 21.61 39.18 -47.34 22.08 40.33 -47.52 21.82 38.05 -48.35 23.18 38.18 -49.05 2 0 6.62-999 ?-999 ?-999 ? O MLY E 107 mVAL^E 112 20.89 38.86 -46.28 20.66 37.88 -46.23 21.65 40.49 -44.57 21.71 41.71 -44.44 20.47 39.84 -45.28 19.55 39.20 -44.25 3 0 6.66-999 ?-999 ?-999 ? O MLY E 107 mVAL^E 113 22.60 39.67 -44.15 22.45 38.71 -44.40 24.80 40.76 -44.29 25.36 41.79 -43.95 23.76 40.13 -43.38 24.40 38.97 -42.56 3 0 5.28-999 ?-999 ?-999 ? N MLY E 117 mGLY^E 114 25.06 40.15 -45.46 24.52 39.33 -45.63 25.81 42.10 -46.85 26.71 42.94 -46.85 26.06 40.68 -46.38-999.99-999.99-999.99 1 0 4.51-999 ?-999 ?-999 ? CB MLY E 117 mILE^E 115 24.57 42.36 -47.25 23.93 41.60 -47.18 24.33 44.72 -46.63 24.71 45.87 -46.90 24.20 43.67 -47.74 22.75 43.66 -48.35 3 0 4.38-999 ?-999 ?-999 ? N MLY E 117 mGLN^E 116 24.01 44.36 -45.38 23.66 43.42 -45.30 25.64 45.63 -44.06 26.02 46.77 -43.85 24.17 45.32 -44.27 23.62 44.77 -42.97 2 0 2.40-999 ?-999 ?-999 ? N MLY E 117 mTHR^E 118 28.01 45.40 -46.27 27.67 44.89 -45.48 28.07 47.59 -47.34 28.90 48.48 -47.55 28.50 46.13 -47.42 28.05 45.49 -48.73 2 0 2.41-999 ?-999 ?-999 ? C MLY E 117 mILE^E 119 26.79 47.84 -47.09 26.22 47.02 -47.02 27.15 49.93 -45.87 27.64 51.03 -46.11 26.31 49.22 -46.94 24.80 49.31 -46.60 3 0 4.64-999 ?-999 ?-999 ? C MLY E 117 mALA^E 120 27.35 49.29 -44.71 26.87 48.42 -44.63 29.64 50.15 -44.16 30.22 51.19 -43.86 28.22 49.84 -43.66 28.35 48.84 -42.48 2 0 3.79-999 ?-999 ?-999 ? O MLY E 117 mARG^E 121 30.21 49.19 -44.87 29.64 48.39 -45.03 31.72 50.57 -46.23 32.68 51.31 -46.06 31.57 49.31 -45.37 31.98 48.03 -46.12 2 0 3.63-999 ?-999 ?-999 ? O MLY E 117 mTYR^E 122 30.77 50.84 -47.11 29.99 50.21 -47.08 30.39 53.30 -47.47 30.94 54.34 -47.79 30.89 51.97 -48.03 30.15 51.70 -49.34 3 0 6.55-999 ?-999 ?-999 ? CH1 MLY B 72 mALA^E 123 29.35 53.26 -46.66 29.02 52.33 -46.46 29.58 55.04 -44.99 29.63 56.27 -44.81 28.74 54.46 -46.12 27.30 54.15 -45.63 2 0 4.49-999 ?-999 ?-999 ? CH1 MLY B 72 mLEU^E 124 30.27 54.18 -44.23 30.17 53.22 -44.49 32.53 54.87 -43.57 33.30 55.58 -42.90 31.09 54.63 -43.12 31.07 53.61 -41.98 3 0 4.95-999 ?-999 ?-999 ? CE MLY B 72 mGLY^E 125 32.92 54.25 -44.69 32.20 53.72 -45.15 35.27 53.50 -44.39 34.89 52.62 -43.59 34.30 54.36 -45.19-999.99-999.99-999.99 1 0 5.47-999 ?-999 ?-999 ? CH1 MLY B 72