HEADER UNKNOWN FUNCTION 23-NOV-05 2F4I COMPND HYPOTHETICAL PROTEIN TM0957; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: THERMOTOGA MARITIMA; SOURCE 3 ORGANISM_TAXID: 243274; SOURCE 4 STRAIN: MSB8; SOURCE 5 GENE: TM0957; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MLY A 42 9 HET MLY A 51 9 HET MSE A 55 8 HET MSE A 56 8 HET MLY A 81 15 HET MLY A 84 11 HET MLY A 106 9 HET MLY A 113 9 HET MLY A 119 7 HET MLY A 142 6 HET MSE A 143 8 HET MLY A 161 9 HET MLY A 164 11 HET MLY A 173 9 HET MLY A 177 8 HET MLY A 196 9 HET MLY A 201 8 HET MLY B 37 5 HET MLY B 42 11 HET MLY B 51 7 HET MSE B 55 8 HET MSE B 56 8 HET MLY B 81 9 HET MLY B 84 11 HET MLY B 106 9 HET MLY B 113 11 HET MLY B 119 7 HET MLY B 142 9 HET MSE B 143 8 HET MLY B 161 9 HET MLY B 164 8 HET MLY B 173 9 HET MLY B 177 11 HET MLY B 196 9 HET MLY B 201 7 HET MLY C 42 11 HET MLY C 51 9 HET MSE C 55 8 HET MSE C 56 12 HET MLY C 81 9 HET MLY C 84 9 HET MLY C 106 11 HET MLY C 113 9 HET MLY C 119 7 HET MLY C 142 11 HET MSE C 143 8 HET MLY C 161 9 HET MLY C 164 18 HET MLY C 173 11 HET MLY C 177 9 HET MLY C 196 9 HET MLY C 201 7 HET MLY D 42 11 HET MLY D 51 8 HET MSE D 55 8 HET MSE D 56 8 HET MLY D 81 8 HET MLY D 84 11 HET MLY D 106 9 HET MLY D 113 11 HET MLY D 119 7 HET MLY D 142 6 HET MSE D 143 8 HET MLY D 161 9 HET MLY D 164 9 HET MLY D 173 9 HET MLY D 177 6 HET MLY D 196 9 HET MLY D 201 8 HET CL A 1 1 HET CL B 2 1 HET CL A 3 1 HET MG C 4 1 SITE 1 AC1 2 ASN B 132 HOH B 292 SITE 1 AC2 3 ILE A 149 ILE A 150 HOH A 302 SITE 1 AC3 5 HOH C 353 HOH C 354 HOH C 355 HOH C 356 mPHE.A 39 62.97 52.17 -10.39 62.66 52.63 -11.22 62.60 50.23 -8.91 61.37 50.28 -9.01 63.43 51.49 -9.14 63.35 52.43 -7.91 3 0 7.84-999 ?-999 ?-999 ? N MLY A 42 mASP~A 40 63.26 49.12 -8.64 64.26 49.24 -8.59 62.69 47.43 -6.97 63.72 46.94 -6.52 62.61 47.85 -8.44 63.28 46.81 -9.29 2 0 4.38-999 ?-999 ?-999 ? N MLY A 42 mPRO~A 41 61.60 47.63 -6.21 60.82 48.06 -6.67 61.63 45.69 -4.58 62.07 45.23 -3.52 61.63 47.21 -4.81 60.37 47.88 -4.20 3 0 2.46-999 ?-999 ?-999 ? N MLY A 42 mARG~A 43 63.27 43.24 -6.45 62.30 43.49 -6.39 65.47 43.44 -5.35 66.29 42.74 -4.75 64.67 42.89 -6.55 65.25 43.39 -7.87 2 0 2.42-999 ?-999 ?-999 ? C MLY A 42 mTYR~A 44 65.24 44.69 -4.99 64.54 45.16 -5.53 65.79 44.51 -2.60 66.74 44.22 -1.86 66.00 45.29 -3.89 65.62 46.74 -3.72 3 0 4.53-999 ?-999 ?-999 ? C MLY A 42 mALA~A 45 64.54 44.14 -2.34 63.87 44.44 -3.01 64.87 42.00 -1.14 65.34 41.53 -0.10 64.20 43.36 -1.16 62.70 43.20 -1.08 2 0 3.91-999 ?-999 ?-999 ? O MLY A 42 mARG~A 46 64.87 41.34 -2.29 64.41 41.85 -3.02 66.97 40.04 -2.20 67.51 39.15 -1.54 65.47 40.01 -2.46 65.13 39.51 -3.88 2 0 3.90-999 ?-999 ?-999 ? O MLY A 42 mGLU~A 47 67.62 41.11 -2.67 67.05 41.71 -3.23 69.32 41.65 -0.92 70.30 41.16 -0.37 69.04 41.36 -2.39 69.54 42.52 -3.25 2 0 5.36-999 ?-999 ?-999 ? N MLY A 51 mLEU~A 48 68.45 42.43 -0.28 67.73 42.84 -0.84 68.49 41.31 1.93 69.17 41.10 2.92 68.61 42.65 1.16 67.56 43.64 1.67 3 0 4.23-999 ?-999 ?-999 ? CB MLY A 51 mTRP~A 49 67.60 40.44 1.49 67.14 40.73 0.64 68.52 38.29 2.14 68.89 37.73 3.13 67.31 39.19 2.17 66.13 38.49 1.50 3 0 4.31-999 ?-999 ?-999 ? N MLY A 51 mPHE~A 50 69.14 38.16 0.96 68.64 38.57 0.20 71.53 38.01 1.72 72.31 37.26 2.26 70.42 37.47 0.81 70.91 37.59 -0.64 3 0 2.44-999 ?-999 ?-999 ? N MLY A 51 mLEU~A 52 70.94 39.67 4.57 71.27 39.93 3.66 70.71 37.81 6.24 71.10 37.46 7.36 70.46 39.30 5.89 68.98 39.66 6.03 3 0 2.46-999 ?-999 ?-999 ? C MLY A 51 mGLN~A 53 70.48 36.93 5.26 70.09 37.32 4.43 72.26 35.29 5.76 72.60 34.47 6.62 70.79 35.52 5.42 70.44 34.72 4.17 2 0 4.49-999 ?-999 ?-999 ? O MLY A 51 mASP~A 54 73.15 35.99 5.05 72.74 36.54 4.32 74.89 36.42 6.74 75.69 35.82 7.44 74.58 35.93 5.33 75.33 36.78 4.31 2 0 3.71-999 ?-999 ?-999 ? O MLY A 51 mMETA 55 74.29 37.52 7.16 73.69 37.93 6.47 74.06 37.06 9.61 74.76 36.90 10.60 74.49 38.04 8.53 73.74 39.37 8.72 2 0 4.01-999 ?-999 ?-999 ? O MLY A 51 mMETA 56 72.91 36.40 9.41 72.44 36.66 8.56 73.31 34.16 10.37 73.55 33.64 11.43 72.41 35.38 10.35 70.97 34.99 10.03 2 0 5.37-999 ?-999 ?-999 ? CL CL A 1 mASN~A 57 73.85 33.75 9.23 73.50 34.19 8.40 76.10 33.08 10.05 76.76 32.22 10.58 74.87 32.71 9.23 75.27 32.35 7.79 2 0 4.84-999 ?-999 ?-999 ? CL CL A 1 mGLU~A 58 76.37 34.37 10.16 75.66 34.98 9.81 77.43 35.07 12.25 78.42 35.20 12.99 77.60 34.84 10.75 77.99 36.13 10.06 2 0 7.50-999 ?-999 ?-999 ? CL CL A 1 mGLY~A 59 76.17 35.12 12.68 75.49 34.97 11.96 75.07 36.67 14.19 75.62 37.77 14.00 75.83 35.37 14.08-999.99-999.99-999.99 1 0 6.77-999 ?-999 ?-999 ? CL CL A 1 mLEU.A 60 73.78 36.56 14.48 73.44 35.63 14.57 71.89 37.49 15.74 71.17 36.51 15.67 72.95 37.73 14.66 72.28 38.05 13.35 3 0 7.59-999 ?-999 ?-999 ? CH1 MLY A 84 mGLY.A 61 71.77 38.39 16.73 72.46 39.11 16.71 71.30 38.11 19.11 72.28 37.38 19.27 70.73 38.31 17.73-999.99-999.99-999.99 1 0 7.52-999 ?-999 ?-999 ? CH1 MLY A 84 mTYR^A 62 70.68 38.73 20.10 69.95 39.34 19.81 70.35 37.26 22.05 69.28 36.85 21.58 71.06 38.51 21.50 70.70 39.74 22.34 3 0 8.00-999 ?-999 ?-999 ? O MLY A 81 mASP^A 63 70.97 36.64 23.03 71.86 37.03 23.28 68.97 35.83 24.21 68.78 36.74 25.03 70.40 35.51 23.70 71.29 35.13 24.86 2 0 9.72-999 ?-999 ?-999 ? CH2AMLY A 81 mALA~A 64 67.99 35.07 23.71 68.31 34.35 23.10 66.26 35.29 25.56 65.57 36.19 26.04 66.58 35.28 24.04 65.69 34.26 23.27 2 0 9.52-999 ?-999 ?-999 ? C MLY A 113 mVAL~A 65 66.78 34.33 26.32 67.37 33.70 25.82 67.03 35.47 28.50 66.31 36.08 29.30 66.50 34.25 27.76 67.02 32.92 28.39 3 0 8.91-999 ?-999 ?-999 ? C MLY A 113 mGLU~A 66 68.27 35.87 28.19 68.74 35.29 27.52 68.07 38.34 28.53 67.84 39.13 29.45 68.87 37.06 28.81 70.35 37.24 28.42 2 0 6.81-999 ?-999 ?-999 ? CH2AMLY A 81 mVAL~A 67 67.71 38.57 27.26 68.03 37.89 26.60 65.55 39.74 27.64 65.22 40.74 28.31 66.91 39.74 26.89 66.72 39.85 25.35 3 0 7.19-999 ?-999 ?-999 ? CH1AMLY A 81 mLEU~A 68 64.79 38.65 27.56 65.17 37.90 27.02 63.61 38.76 29.79 62.80 39.44 30.41 63.50 38.60 28.25 62.69 37.35 27.89 3 0 9.55-999 ?-999 ?-999 ? CH1AMLY A 81 mASN~A 69 64.60 38.13 30.40 65.14 37.53 29.80 65.13 39.76 32.17 64.65 40.27 33.16 64.84 38.31 31.83 66.00 37.43 32.33 2 0 7.95-999 ?-999 ?-999 ? CH1AMLY A 81 mTHR~A 70 65.93 40.42 31.34 66.30 39.88 30.58 64.95 42.72 31.37 64.75 43.67 32.13 66.21 41.84 31.56 67.37 42.36 30.69 2 0 5.27-999 ?-999 ?-999 ? CH1AMLY A 81 mLEU~A 71 64.12 42.40 30.39 64.43 41.64 29.82 61.97 43.00 31.41 61.34 43.96 31.83 62.85 43.12 30.19 62.09 42.61 28.96 3 0 8.66-999 ?-999 ?-999 ? CH1AMLY A 81 mASP~A 72 61.92 41.82 32.01 62.49 41.12 31.57 61.61 42.32 34.42 60.84 42.69 35.29 61.10 41.59 33.21 61.09 40.13 33.65 2 0 8.85-999 ?-999 ?-999 ? N MLY A 201 mGLU~A 73 62.91 42.44 34.50 63.41 42.01 33.75 63.57 44.68 35.44 63.30 45.41 36.37 63.53 43.15 35.61 64.92 42.56 35.75 2 0 8.84-999 ?-999 ?-999 ? CH1AMLY A 81 mASN~A 74 63.89 45.15 34.23 63.93 44.45 33.51 64.14 46.88 32.49 65.18 46.81 31.83 64.17 46.55 33.99 65.53 46.90 34.58 2 0 8.48-999 ?-999 ?-999 ? CH1AMLY A 81 mPRO~A 75 62.97 47.24 31.97 62.22 47.37 32.62 63.71 48.50 29.94 64.18 48.33 28.84 62.82 47.42 30.53 61.33 47.75 30.35 3 0 8.09-999 ?-999 ?-999 ? CA MLY A 196 mGLU~A 76 63.96 49.58 30.67 63.51 49.59 31.56 66.30 50.18 30.06 66.93 50.48 29.08 64.85 50.64 30.17 64.74 51.85 31.12 2 0 6.78-999 ?-999 ?-999 ? CG MLY A 196 mLEU~A 77 66.78 49.39 31.02 66.20 49.30 31.82 68.07 47.82 29.69 69.05 47.83 28.96 68.06 48.73 30.88 68.38 47.94 32.12 3 0 5.07-999 ?-999 ?-999 ? N MLY A 81 mALA~A 78 67.01 47.04 29.47 66.31 47.09 30.19 67.00 47.01 27.00 67.79 46.69 26.13 66.90 46.18 28.28 65.61 45.31 28.32 2 0 4.52-999 ?-999 ?-999 ? N MLY A 81 mHIS~A 79 66.25 48.10 26.90 65.68 48.30 27.70 67.78 49.34 25.48 68.30 49.21 24.40 66.32 48.92 25.69 65.39 50.17 25.72 3 0 4.48-999 ?-999 ?-999 ? N MLY A 81 mGLN~A 80 68.43 49.85 26.51 67.88 49.88 27.34 70.78 49.24 25.99 71.64 49.46 25.16 69.82 50.33 26.44 70.27 50.82 27.81 2 0 2.41-999 ?-999 ?-999 ? N MLY A 81 mPHE~A 82 70.13 46.09 24.64 70.36 46.74 25.37 69.03 45.72 22.35 68.87 45.00 21.34 69.79 45.16 23.59 68.95 44.06 24.18 3 0 2.42-999 ?-999 ?-999 ? C MLY A 81 mALA^A 83 68.51 46.94 22.41 68.79 47.49 23.20 68.28 48.49 20.51 69.17 49.19 20.95 67.63 47.40 21.37 66.23 47.86 21.91 2 0 2.42-999 ?-999 ?-999 ? N MLY A 84 mVAL^A 85 67.44 51.94 18.08 68.06 51.17 18.19 66.69 53.54 16.49 67.79 53.45 15.95 66.53 53.08 17.93 66.93 54.23 18.93 3 0 2.47-999 ?-999 ?-999 ? C MLY A 84 mVAL^A 86 65.63 53.98 15.84 64.78 53.91 16.36 65.18 55.93 14.50 64.06 56.16 14.93 65.75 54.53 14.48 65.09 53.65 13.38 3 0 5.59-999 ?-999 ?-999 ? C MLY A 84 mGLY^A 87 65.99 56.87 14.04 66.84 56.54 13.63 65.59 58.64 15.62 66.41 58.17 16.43 65.65 58.27 14.16-999.99-999.99-999.99 1 0 8.77-999 ?-999 ?-999 ? C MLY A 84 mVAL^A 88 64.61 59.46 15.97 64.00 59.72 15.22 63.16 59.38 17.99 62.77 59.88 19.03 64.45 59.93 17.34 64.45 61.50 17.39 3 0 9.45-999 ?-999 ?-999 ? NZ MLY A 196 mSER^A 89 62.53 58.36 17.40 62.98 58.05 16.57 61.39 56.95 19.27 62.47 56.58 19.72 61.26 57.78 17.95 60.53 56.94 16.88 2 0 8.30-999 ?-999 ?-999 ? CB MLY A 196 mASN^A 90 60.24 56.60 19.83 59.43 56.85 19.29 60.08 54.41 21.00 59.91 53.70 22.01 60.18 55.90 21.12 59.01 56.41 21.94 2 0 4.58-999 ?-999 ?-999 ? CB MLY A 196 mTYR^A 91 60.18 53.94 19.76 60.25 54.64 19.05 61.58 51.94 19.65 62.58 52.56 19.30 60.19 52.52 19.49 59.57 52.24 18.12 3 0 4.99-999 ?-999 ?-999 ? N MLY A 196 mARG^A 92 61.64 50.74 20.21 60.73 50.38 20.41 62.87 48.68 19.77 61.99 47.87 19.96 62.87 50.02 20.51 62.95 49.81 22.03 2 0 3.62-999 ?-999 ?-999 ? O MLY A 84 mTYR^A 93 63.85 48.47 18.90 64.57 49.16 18.93 64.87 46.25 18.44 66.07 46.51 18.50 63.87 47.32 17.99 64.19 47.74 16.54 3 0 3.69-999 ?-999 ?-999 ? O MLY A 84 mTYR^A 94 64.34 45.06 18.73 63.36 44.98 18.51 65.30 42.87 18.29 64.42 42.61 17.45 65.09 43.96 19.31 64.32 43.35 20.46 3 0 5.38-999 ?-999 ?-999 ? N MLY A 84 mILE^A 95 66.46 42.21 18.36 67.16 42.64 18.94 67.23 39.94 18.60 68.23 40.21 19.30 66.66 40.98 17.65 67.42 41.19 16.33 3 0 6.87-999 ?-999 ?-999 ? CH1 MLY A 84 mILE^A 96 66.51 38.81 18.72 65.72 38.79 18.11 67.05 36.42 18.88 66.56 36.23 17.76 66.85 37.73 19.63 65.83 37.56 20.82 3 0 9.95-999 ?-999 ?-999 ? CH1 MLY A 84 mGLN^A 97 67.86 35.55 19.46 68.35 35.89 20.27 67.99 33.24 20.10 68.32 33.56 21.25 68.02 34.22 18.94 69.25 34.12 18.05 2 0 8.72-999 ?-999 ?-999 ? CL CL A 1 mGLY^A 98 67.55 32.04 19.81 67.25 31.91 18.86 66.90 29.71 20.36 66.75 29.48 19.18 67.51 31.01 20.83-999.99-999.99-999.99 1 0 8.75-999 ?-999 ?-999 ? O MLY A 113 mVAL^A 99 66.59 28.87 21.32 66.83 29.18 22.24 64.72 27.56 21.93 64.81 27.78 23.12 65.94 27.60 21.05 66.88 26.42 21.40 3 0 6.62-999 ?-999 ?-999 ? O MLY A 113 mGLY^A 100 63.56 27.27 21.35 63.62 27.12 20.36 61.61 25.90 21.86 61.85 25.22 20.86 62.34 27.20 22.10-999.99-999.99-999.99 1 0 3.36-999 ?-999 ?-999 ? O MLY A 113 mGLU^A 101 60.72 25.57 22.78 60.69 26.17 23.58 58.49 24.85 22.18 57.92 25.74 22.79 59.89 24.41 22.61 59.86 23.57 23.91 2 0 4.00-999 ?-999 ?-999 ? O MLY A 113 mILE^A 102 57.95 24.20 21.15 58.54 23.50 20.75 55.58 24.07 21.68 55.54 22.93 22.11 56.62 24.49 20.64 56.29 23.83 19.23 3 0 5.46-999 ?-999 ?-999 ? N MLY A 113 mVAL^A 103 54.76 25.03 22.10 54.95 25.91 21.67 52.34 24.70 22.41 51.46 23.93 22.83 53.70 24.84 23.10 53.67 26.03 24.10 3 0 5.68-999 ?-999 ?-999 ? N MLY A 113 mGLU^A 104 52.16 25.46 21.33 52.94 26.05 21.11 51.23 25.88 19.13 52.00 26.80 18.91 50.93 25.42 20.56 49.88 26.31 21.22 2 0 5.41-999 ?-999 ?-999 ? N MLY A 106 mILE^A 105 50.60 25.21 18.17 50.05 24.46 18.54 49.35 26.17 16.32 48.27 25.61 16.53 50.67 25.52 16.75 50.94 24.20 15.90 3 0 2.44-999 ?-999 ?-999 ? N MLY A 106 mASP^A 107 47.27 28.73 13.12 47.29 28.56 14.11 48.26 30.03 11.25 48.75 29.99 10.13 47.23 28.99 11.67 45.88 29.55 11.26 2 0 2.45-999 ?-999 ?-999 ? C MLY A 106 mASP^A 108 48.55 30.96 12.15 48.16 30.77 13.06 50.66 32.20 12.67 51.31 33.26 12.71 49.35 32.14 11.88 48.53 33.41 12.16 2 0 4.36-999 ?-999 ?-999 ? O MLY A 106 mGLY^A 109 51.05 31.10 13.31 50.42 30.33 13.24 52.43 29.97 15.05 51.61 29.06 15.14 52.31 31.06 14.03-999.99-999.99-999.99 1 0 4.37-999 ?-999 ?-999 ? O MLY A 106 mILE^A 110 53.51 30.04 15.83 54.14 30.78 15.59 53.96 29.85 18.24 54.60 30.90 18.27 53.72 29.09 16.92 54.87 28.10 16.61 3 0 4.77-999 ?-999 ?-999 ? N MLY A 106 mLEU^A 111 53.40 29.31 19.31 52.74 28.59 19.10 54.86 28.86 21.17 54.81 27.66 21.00 53.73 29.74 20.68 52.54 29.61 21.62 3 0 5.76-999 ?-999 ?-999 ? N MLY A 113 mVAL^A 112 55.89 29.51 21.72 55.70 30.48 21.89 57.56 29.30 23.49 57.44 30.45 23.87 57.16 28.88 22.07 58.27 29.32 21.03 3 0 2.42-999 ?-999 ?-999 ? N MLY A 113 mVAL^A 114 60.71 29.55 26.04 59.72 29.52 25.94 62.63 29.56 27.63 63.80 29.31 27.90 62.18 29.60 26.17 62.84 30.79 25.42 3 0 2.48-999 ?-999 ?-999 ? C MLY A 113 mARG^A 115 61.69 29.77 28.57 60.79 30.00 28.22 60.98 28.80 30.70 59.84 28.67 30.28 62.00 29.68 29.97 62.01 31.06 30.59 2 0 4.77-999 ?-999 ?-999 ? CG MLY A 113 mGLU^A 116 61.40 28.18 31.81 62.37 28.34 32.00 59.76 28.23 33.64 60.11 29.39 33.83 60.51 27.36 32.64 61.30 26.29 33.40 2 0 5.19-999 ?-999 ?-999 ? CG MLY A 113 mASN^A 117 58.73 27.68 34.27 58.53 26.76 33.93 57.24 29.62 34.94 56.93 30.44 35.79 57.97 28.33 35.35 58.90 28.59 36.58 2 0 5.74-999 ?-999 ?-999 ? N MLY A 119 mARG^A 118 56.91 29.79 33.67 57.22 29.07 33.05 54.65 30.68 33.10 54.25 29.55 32.84 56.16 30.98 33.25 56.74 31.59 31.93 2 0 2.44-999 ?-999 ?-999 ? N MLY A 119 mVAL^A 120 52.46 31.96 30.80 52.70 32.06 31.76 53.39 31.70 28.58 54.47 32.05 29.08 52.11 31.82 29.38 51.26 33.00 28.85 3 0 2.45-999 ?-999 ?-999 ? C MLY A 119 mPRO^A 121 53.30 31.17 27.35 52.40 30.81 27.10 55.23 32.49 26.36 54.64 33.55 26.48 54.49 31.15 26.49 53.94 30.65 25.14 3 0 4.90-999 ?-999 ?-999 ? CA MLY A 113 mASP^A 122 56.53 32.43 26.17 56.89 31.50 26.08 57.14 34.38 24.81 57.09 35.61 24.82 57.37 33.62 26.11 58.86 33.24 26.23 2 0 5.24-999 ?-999 ?-999 ? CA MLY A 113 mLEU^A 123 57.05 33.62 23.70 56.97 32.64 23.89 55.93 33.61 21.49 55.61 32.42 21.56 57.07 34.16 22.34 58.42 33.86 21.65 3 0 6.21-999 ?-999 ?-999 ? N MLY A 113 mPHE^A 124 55.29 34.49 20.73 55.46 35.45 20.97 55.14 34.47 18.37 55.25 35.63 18.05 54.42 34.09 19.65 53.06 34.79 19.74 3 0 7.26-999 ?-999 ?-999 ? CE MLY A 106 mLEU^A 125 55.65 33.47 17.67 55.49 32.57 18.09 55.33 33.55 15.31 54.89 32.46 14.98 56.36 33.63 16.43 57.42 32.52 16.32 3 0 9.11-999 ?-999 ?-999 ? CB MLY A 106 mSER^A 126 54.95 34.71 14.74 55.51 35.49 15.02 54.14 35.34 12.40 55.22 35.91 12.17 53.82 34.80 13.79 52.74 35.72 14.37 2 0 7.97-999 ?-999 ?-999 ? CB MLY A 106 mASN^A 127 53.17 35.18 11.50 52.39 34.68 11.85 52.60 37.10 9.97 52.37 37.57 8.86 53.25 35.71 10.12 52.64 34.72 9.10 2 0 4.78-999 ?-999 ?-999 ? CG MLY A 164 mHIS^A 128 52.31 37.74 11.10 52.52 37.24 11.93 52.84 40.10 10.92 53.28 40.70 11.89 51.72 39.09 11.07 50.91 39.40 12.34 3 0 5.84-999 ?-999 ?-999 ? CE MLY A 164 mILE^A 129 53.33 40.26 9.69 52.82 39.75 9.01 54.08 42.38 8.63 53.58 42.31 7.52 54.51 41.11 9.38 55.57 40.33 8.52 3 0 6.11-999 ?-999 ?-999 ? CD MLY A 164 mPHE^A 130 54.22 43.52 9.29 54.65 43.41 10.19 54.95 45.79 9.03 55.62 45.67 10.01 53.80 44.81 8.77 52.58 45.40 9.53 3 0 8.17-999 ?-999 ?-999 ? N MLY A 161 mGLY^A 131 55.14 46.79 8.18 54.64 46.71 7.31 57.52 47.61 8.59 58.07 46.71 7.93 56.02 47.90 8.52-999.99-999.99-999.99 1 0 9.57-999 ?-999 ?-999 ? N MLY A 161 mASN^A 132 58.18 48.41 9.42 57.60 48.86 10.09 60.40 47.89 10.40 61.60 48.11 10.50 59.62 48.60 9.33 59.96 50.10 9.35 2 0 9.60-999 ?-999 ?-999 ? CA MLY A 142 mGLY^A 133 59.73 47.04 11.19 58.75 47.01 10.99 61.54 45.41 11.80 62.49 45.33 12.54 60.36 46.24 12.22-999.99-999.99-999.99 1 0 9.22-999 ?-999 ?-999 ? CH2 MLY C 142 mILE^A 134 61.48 44.78 10.62 60.64 44.94 10.10 63.81 44.78 9.83 64.89 44.54 10.32 62.62 43.91 10.18 62.27 42.89 9.02 3 0 9.68-999 ?-999 ?-999 ? CH1 MLY A 84 mVAL^A 135 63.61 45.81 9.01 62.66 45.95 8.74 65.31 47.49 9.72 66.49 47.70 9.76 64.73 46.66 8.57 64.35 47.58 7.32 3 0 6.57-999 ?-999 ?-999 ? N MLY A 142 mASN^A 136 64.46 47.91 10.65 63.51 47.64 10.47 65.57 47.86 12.90 66.58 48.30 13.46 64.89 48.69 11.81 63.70 49.49 12.35 2 0 6.35-999 ?-999 ?-999 ? CB MLY A 84 mALA^A 137 65.08 46.65 13.15 64.25 46.45 12.64 67.09 45.21 13.62 68.01 45.04 14.44 65.75 45.73 14.11 64.81 44.54 14.48 2 0 5.12-999 ?-999 ?-999 ? CD MLY A 84 mTHR^A 138 67.21 44.96 12.31 66.40 45.23 11.78 69.43 45.36 11.18 70.64 45.08 11.06 68.41 44.33 11.70 67.99 43.40 10.47 2 0 4.04-999 ?-999 ?-999 ? CH1 MLY A 84 mGLY^A 139 68.94 46.55 10.87 67.98 46.66 11.13 70.10 47.31 8.77 71.03 47.95 8.22 69.71 47.60 10.21-999.99-999.99-999.99 1 0 5.20-999 ?-999 ?-999 ? CH1 MLY A 84 mILE^A 140 69.41 46.37 8.13 68.65 46.00 8.68 69.48 47.00 5.72 70.18 47.08 4.72 69.74 45.92 6.76 68.94 44.60 6.39 3 0 4.64-999 ?-999 ?-999 ? NZ MLY A 51 mALA^A 141 68.51 47.87 6.00 68.00 47.63 6.83 67.85 50.22 6.07 67.32 50.05 7.15 68.22 49.04 5.17 67.07 48.78 4.19 2 0 2.40-999 ?-999 ?-999 ? N MLY A 142 mMETA 143 66.48 54.55 5.65 66.87 53.84 6.24 66.96 56.25 3.93 66.74 56.53 2.75 65.91 55.58 4.79 65.28 56.67 5.67 2 0 2.44-999 ?-999 ?-999 ? C MLY A 142 mGLU^A 144 68.10 56.53 4.53 68.19 56.22 5.47 69.66 56.48 2.57 70.30 57.05 1.71 69.13 57.26 3.78 70.27 57.76 4.66 2 0 4.05-999 ?-999 ?-999 ? O MLY A 142 mASP^A 145 69.39 55.17 2.51 68.88 54.81 3.29 68.96 54.64 0.12 69.27 54.15 -0.94 69.82 54.38 1.35 69.77 52.86 1.64 2 0 3.58-999 ?-999 ?-999 ? O MLY A 142 mPHE^A 146 67.86 55.36 0.27 67.76 55.79 1.17 66.74 56.94 -1.24 66.90 57.86 -0.44 66.89 55.50 -0.81 65.57 54.92 -0.38 3 0 5.31-999 ?-999 ?-999 ? O MLY A 142 mASP^A 147 66.42 57.15 -2.52 66.35 56.32 -3.07 64.77 59.00 -2.68 64.57 60.17 -2.52 66.19 58.50 -3.02 66.48 58.58 -4.53 2 0 8.27-999 ?-999 ?-999 ? CL CL A 3 mARG^A 148 63.80 58.10 -2.57 64.11 57.17 -2.76 61.93 57.65 -1.01 62.32 56.51 -0.79 62.43 58.44 -2.23 61.47 58.12 -3.38 2 0 4.50-999 ?-999 ?-999 ? CL CL A 3 mILE^A 149 61.03 58.26 -0.26 60.81 59.20 -0.54 59.56 56.40 0.44 59.59 55.38 1.11 60.42 57.60 0.88 59.57 58.56 1.77 3 0 -3.87-999 ?-999 ?-999 ? CL CL A 3s mILE^A 150 58.87 56.53 -0.68 58.95 57.42 -1.13 58.93 54.24 -1.58 58.50 53.12 -1.36 58.06 55.47 -1.20 57.19 56.01 -2.35 3 0 -4.07-999 ?-999 ?-999 ? CL CL A 3s mASP^A 151 60.17 54.46 -2.08 60.38 55.42 -2.22 61.48 52.54 -1.12 61.63 51.31 -1.16 61.11 53.35 -2.38 62.39 53.90 -2.98 2 0 6.90-999 ?-999 ?-999 ? CL CL A 3 mPHE^A 152 61.66 53.26 -0.02 61.61 54.25 -0.16 60.71 51.82 1.68 60.85 50.66 2.05 61.92 52.63 1.26 62.32 53.69 2.30 3 0 6.42-999 ?-999 ?-999 ? O MLY A 142 mASN^A 153 59.54 52.42 1.61 59.58 53.35 1.25 57.98 50.52 1.19 57.72 49.49 1.75 58.31 51.75 2.02 57.14 52.72 2.04 2 0 8.56-999 ?-999 ?-999 ? CL CL A 3 mLEU^A 154 58.01 50.62 -0.13 58.24 51.54 -0.46 58.78 48.31 -0.77 58.42 47.13 -0.80 57.74 49.46 -0.99 57.69 49.88 -2.44 3 0 7.28-999 ?-999 ?-999 ? N MLY A 42 mTHR^A 155 60.05 48.66 -0.55 60.21 49.65 -0.58 60.86 46.92 1.03 60.94 45.67 1.04 61.10 47.68 -0.28 62.52 48.34 -0.26 2 0 5.95-999 ?-999 ?-999 ? N MLY A 42 mALA^A 156 60.49 47.65 2.08 60.53 48.64 1.92 58.88 46.08 3.21 58.91 45.01 3.75 60.07 47.05 3.36 59.83 48.17 4.46 2 0 7.41-999 ?-999 ?-999 ? N MLY A 161 mTHR^A 157 57.88 46.44 2.42 57.96 47.37 2.07 57.22 44.27 1.38 56.76 43.21 1.74 56.78 45.56 2.08 55.78 46.38 1.30 2 0 5.28-999 ?-999 ?-999 ? N MLY A 161 mGLU^A 158 58.09 44.39 0.38 58.35 45.33 0.19 59.41 42.29 0.50 59.33 41.09 0.32 58.59 43.23 -0.36 59.44 43.66 -1.59 2 0 4.28-999 ?-999 ?-999 ? CB MLY A 161 mLEU^A 159 60.25 42.85 1.38 60.29 43.85 1.37 60.10 41.31 3.31 60.38 40.20 3.67 61.01 42.05 2.27 62.17 42.86 2.92 3 0 4.37-999 ?-999 ?-999 ? N MLY A 161 mASN^A 160 59.06 41.96 3.79 58.99 42.91 3.48 57.36 40.17 4.04 57.11 39.17 4.68 58.10 41.33 4.69 57.08 42.37 5.18 2 0 2.43-999 ?-999 ?-999 ? N MLY A 161 mILE^A 162 58.73 38.31 1.65 58.07 39.05 1.71 59.67 36.43 2.89 59.51 35.20 2.90 59.71 37.20 1.57 61.15 37.68 1.22 3 0 2.46-999 ?-999 ?-999 ? C MLY A 161 mVAL^A 163 59.76 37.15 4.00 59.77 38.14 3.86 58.51 35.77 5.65 58.55 34.65 6.14 59.84 36.51 5.30 60.31 37.54 6.40 3 0 2.47-999 ?-999 ?-999 ? N MLY A 164 mGLU^A 165 56.32 34.42 3.60 56.45 35.23 4.19 57.25 32.24 2.90 56.98 31.07 3.05 56.13 33.27 2.76 55.93 33.73 1.32 2 0 2.41-999 ?-999 ?-999 ? C MLY A 164 mGLU^A 166 58.50 32.69 2.92 58.57 33.68 3.05 60.30 31.41 4.09 61.16 30.53 4.09 59.63 31.78 2.78 60.66 32.36 1.80 2 0 4.97-999 ?-999 ?-999 ? C MLY A 164 mVAL^A 167 59.91 32.08 5.17 59.34 32.88 4.98 59.08 31.11 7.31 59.03 29.94 7.63 60.29 31.64 6.53 61.01 32.75 7.33 3 0 5.05-999 ?-999 ?-999 ? O MLY A 164 mVAL^A 168 58.09 31.96 7.57 58.14 32.84 7.09 56.03 30.60 7.92 55.88 29.52 8.47 57.02 31.59 8.52 56.20 32.79 9.12 3 0 3.78-999 ?-999 ?-999 ? O MLY A 164 mASN^A 169 55.37 30.97 6.82 55.65 31.85 6.46 54.93 28.77 5.73 54.29 27.72 5.85 54.33 30.10 6.23 53.52 30.84 5.14 2 0 3.64-999 ?-999 ?-999 ? O MLY A 164 mSER^A 170 56.14 28.85 5.20 56.47 29.79 5.10 57.15 26.70 5.95 56.95 25.50 5.82 56.93 27.69 4.80 58.28 28.22 4.30 2 0 4.60-999 ?-999 ?-999 ? N MLY A 173 mPHE^A 171 57.52 27.24 7.11 57.63 28.23 7.07 56.47 25.80 8.84 56.45 24.64 9.25 57.76 26.42 8.31 58.43 27.27 9.39 3 0 4.29-999 ?-999 ?-999 ? N MLY A 173 mLEU^A 172 55.38 26.56 8.79 55.54 27.49 8.46 53.60 24.90 8.30 52.97 23.94 8.75 54.06 26.03 9.21 52.99 27.16 9.24 3 0 2.42-999 ?-999 ?-999 ? N MLY A 173 mGLN^A 174 55.67 22.84 6.63 55.12 23.65 6.44 56.13 21.01 8.27 56.23 19.80 8.41 56.48 21.65 6.91 57.96 21.92 6.66 2 0 2.41-999 ?-999 ?-999 ? C MLY A 173 mLEU^A 175 55.64 21.78 9.24 55.71 22.77 9.07 53.87 20.29 10.15 53.77 19.21 10.72 55.06 21.20 10.45 54.62 22.29 11.45 3 0 4.24-999 ?-999 ?-999 ? O MLY A 173 mSER^A 176 52.96 20.72 9.26 53.17 21.63 8.90 52.18 18.63 8.18 51.45 17.64 8.26 51.78 19.91 8.87 50.86 20.65 7.89 2 0 2.43-999 ?-999 ?-999 ? N MLY A 177 mGLY^A 178 54.80 16.84 8.89 54.38 17.47 8.23 56.78 16.34 10.40 57.41 15.57 11.16 55.42 15.92 9.85-999.99-999.99-999.99 1 0 2.46-999 ?-999 ?-999 ? C MLY A 177 mALA^A 179 57.23 17.55 10.05 56.58 18.08 9.51 58.71 18.23 11.94 59.82 18.13 12.47 58.57 18.03 10.45 58.95 19.33 9.71 2 0 5.03-999 ?-999 ?-999 ? C MLY A 177 mGLY^A 180 57.61 18.53 12.62 56.79 18.62 12.05 56.20 18.86 14.57 55.26 18.90 13.77 57.61 18.69 14.07-999.99-999.99-999.99 1 0 7.42-999 ?-999 ?-999 ? C MLY A 177 mSER^A 181 56.05 18.98 15.89 56.90 18.90 16.41 54.91 19.86 17.87 56.01 20.27 18.22 54.75 19.19 16.50 54.02 17.85 16.58 2 0 9.16-999 ?-999 ?-999 ? N MLY A 177 mVAL^A 182 53.81 20.02 18.62 52.96 19.77 18.15 54.90 19.66 20.72 54.89 18.44 20.60 53.87 20.52 19.99 52.45 20.47 20.71 3 0 9.20-999 ?-999 ?-999 ? N MLY A 106 mGLY^A 183 55.81 20.31 21.45 55.70 21.30 21.46 58.22 19.57 21.41 59.25 19.28 22.03 56.88 19.59 22.15-999.99-999.99-999.99 1 0 8.41-999 ?-999 ?-999 ? NZ MLY A 113 mSER^A 184 58.21 19.86 20.10 57.30 20.02 19.72 60.26 21.16 19.67 59.71 22.15 20.12 59.46 19.92 19.31 59.17 19.88 17.79 2 0 9.58-999 ?-999 ?-999 ? O MLY A 113 mLEU^A 185 61.57 21.09 19.49 61.88 20.19 19.18 62.74 22.92 18.40 62.91 22.25 17.39 62.46 22.22 19.72 63.76 21.75 20.40 3 0 7.72-999 ?-999 ?-999 ? O MLY A 113 mVAL^A 186 62.74 24.27 18.42 62.57 24.64 19.33 64.06 26.15 17.51 63.93 26.98 18.43 62.96 25.11 17.23 61.68 25.89 16.79 3 0 8.44-999 ?-999 ?-999 ? O MLY A 113 mARG^A 187 65.11 26.16 16.69 65.20 25.36 16.10 65.44 28.46 15.94 64.87 28.29 14.87 66.06 27.27 16.69 67.41 26.85 16.08 2 0 7.95-999 ?-999 ?-999 ? CL CL A 1 mPHE^A 188 65.53 29.66 16.52 66.01 29.66 17.39 65.89 32.05 15.95 66.76 32.15 16.79 64.95 30.85 15.90 63.59 31.20 16.53 3 0 7.81-999 ?-999 ?-999 ? CL CL A 1 mILE^A 189 65.69 32.96 15.03 65.20 32.60 14.23 64.84 35.13 14.86 64.13 34.81 13.90 66.12 34.35 15.14 67.22 34.70 14.13 3 0 7.55-999 ?-999 ?-999 ? CL CL A 1 mALA^A 190 64.52 36.09 15.73 65.19 36.23 16.46 63.46 38.29 16.07 64.38 38.61 16.83 63.28 36.84 15.63 62.13 36.16 16.41 2 0 11.25-999 ?-999 ?-999 ? CL CL A 1 mVAL^A 191 62.58 39.16 15.55 61.91 38.72 14.96 61.32 41.03 16.47 60.27 40.43 16.22 62.62 40.62 15.83 62.85 41.47 14.54 3 0 9.76-999 ?-999 ?-999 ? CH1 MLY A 84 mPHE^A 192 61.39 42.01 17.36 62.32 42.31 17.59 60.45 43.99 18.31 61.59 44.41 18.39 60.20 42.56 17.95 59.68 41.66 19.08 3 0 7.29-999 ?-999 ?-999 ? CH1 MLY C 142 mTHR^A 193 59.36 44.75 18.41 58.51 44.24 18.32 58.63 46.52 19.91 57.53 46.07 20.04 59.41 46.19 18.65 58.79 46.96 17.47 2 0 6.10-999 ?-999 ?-999 ? CH2 MLY C 142 mLEU^A 194 59.24 47.28 20.82 60.20 47.50 20.62 58.48 49.26 21.95 59.32 49.94 21.38 58.57 47.75 21.99 59.29 47.30 23.27 3 0 5.24-999 ?-999 ?-999 ? N MLY A 196 mLEU^A 195 57.47 49.79 22.63 56.79 49.14 22.96 58.01 51.45 24.23 57.75 50.73 25.16 57.37 51.19 22.86 55.90 51.62 22.75 3 0 2.45-999 ?-999 ?-999 ? N MLY A 196 mASP^A 197 58.39 52.60 27.73 59.04 52.46 26.99 56.13 52.01 28.74 55.26 52.13 29.59 57.42 52.80 28.84 57.12 54.29 29.07 2 0 2.48-999 ?-999 ?-999 ? C MLY A 196 mGLU^A 198 56.01 51.17 27.72 56.76 51.20 27.06 55.16 49.06 28.53 56.30 48.60 28.66 54.86 50.27 27.63 54.53 49.87 26.17 2 0 4.58-999 ?-999 ?-999 ? O MLY A 196 mGLU^A 199 54.16 48.58 29.25 53.31 49.10 29.17 54.60 46.16 29.15 53.95 45.99 28.13 54.35 47.38 30.06 53.12 47.19 30.95 2 0 4.77-999 ?-999 ?-999 ? CE MLY A 201 mILE^A 200 55.56 45.32 29.52 56.07 45.62 30.33 54.67 43.12 29.05 54.35 42.85 30.19 55.83 44.07 28.80 57.20 43.44 29.26 3 0 2.43-999 ?-999 ?-999 ? N MLY A 201 mTYR^A 202 53.14 39.23 27.90 52.91 40.10 28.33 52.19 37.35 26.73 51.11 37.67 27.21 53.47 37.97 27.27 54.18 37.02 28.27 3 0 2.42-999 ?-999 ?-999 ? C MLY A 201 mPRO^A 203 52.29 36.52 25.70 51.43 36.03 25.55 53.91 37.51 24.06 53.08 38.27 23.60 53.46 36.28 24.86 53.01 35.17 23.90 3 0 4.43-999 ?-999 ?-999 ? O MLY A 201 mILE^A 204 55.22 37.69 23.91 55.80 37.07 24.44 55.61 38.21 21.60 56.11 37.11 21.28 55.75 38.72 23.03 57.22 39.04 23.37 3 0 4.05-999 ?-999 ?-999 ? O MLY A 201 mGLU^A 205 54.93 38.99 20.76 54.53 39.80 21.18 56.07 39.13 18.65 56.52 40.22 18.83 54.78 38.70 19.35 53.56 39.44 18.79 2 0 5.71-999 ?-999 ?-999 ? CH1 MLY C 142 mALA^A 206 56.67 38.23 17.90 56.15 37.38 17.78 57.89 37.90 15.90 57.14 36.96 15.63 57.95 38.44 17.31 59.03 37.72 18.16 2 0 7.39-999 ?-999 ?-999 ? CH1 MLY C 142 mILE^A 207 58.62 38.53 14.99 59.12 39.32 15.34 59.91 37.23 13.43 61.00 37.71 13.60 58.67 38.07 13.60 58.63 39.19 12.57 3 0 8.45-999 ?-999 ?-999 ? N MLY A 164 mPRO^A 208 59.72 35.95 13.12 58.76 35.66 13.07 61.54 35.25 11.51 60.88 35.31 10.49 60.87 35.08 12.87 60.30 33.66 13.03 3 0 8.34-999 ?-999 ?-999 ? N MLY A 164 mLEU^A 209 62.87 35.41 11.56 63.23 35.41 12.49 64.37 34.24 10.05 64.86 34.05 8.95 63.71 35.56 10.37 64.80 36.64 10.61 3 0 8.09-999 ?-999 ?-999 ? N MLY A 164 mTYR^A 210 64.39 33.35 11.04 63.95 33.68 11.88 64.22 31.09 11.86 63.94 31.44 12.99 64.98 32.03 10.92 66.49 32.07 11.22 3 0 7.07-999 ?-999 ?-999 ? CL CL A 1 mLEU^A 211 63.85 29.92 11.34 64.16 29.80 10.40 63.47 27.57 11.59 63.33 27.29 10.39 63.06 28.91 12.07 61.59 28.99 11.73 3 0 8.81-999 ?-999 ?-999 ? CL CL A 1 mGLU^A 212 63.96 26.72 12.48 64.07 27.09 13.41 64.16 24.41 13.26 64.49 24.78 14.40 64.30 25.36 12.08 65.71 25.31 11.49 2 0 8.96-999 ?-999 ?-999 ? CL CL A 1 mILE^A 213 63.63 23.22 12.99 63.36 23.08 12.04 64.85 21.72 14.44 65.71 21.43 13.60 63.48 22.21 14.02 62.57 21.02 13.58 3 0 11.76-999 ?-999 ?-999 ? CL CL A 1 mGLN^A 214 65.05 21.64 15.75 64.26 21.94 16.28 65.95 19.96 17.25 66.32 18.83 16.94 66.27 21.17 16.36 66.81 22.30 17.23 2 0 11.51-999 ?-999 ?-999 ? CL CL A 1 mGLY^B 38 74.50 24.90 3.82 74.36 25.32 4.72 74.43 25.16 1.26 73.97 26.30 1.39 74.71 24.28 2.48-999.99-999.99-999.99 1 0 2.47-999 ?-999 ?-999 ? C MLY B 37 mPHE^B 39 74.72 24.64 0.08 75.03 23.69 0.11 73.10 25.67 -1.48 72.26 24.78 -1.40 74.57 25.41 -1.16 75.20 24.67 -2.35 3 0 5.04-999 ?-999 ?-999 ? O MLY B 37 mASP^B 40 72.81 26.90 -1.88 73.60 27.50 -1.95 71.29 27.65 -3.69 71.58 28.75 -4.09 71.45 27.32 -2.20 71.17 28.56 -1.33 2 0 4.46-999 ?-999 ?-999 ? N MLY B 42 mPRO^B 41 70.81 26.69 -4.51 70.55 25.84 -4.05 69.60 27.92 -6.35 69.70 28.60 -7.36 70.69 26.90 -5.95 70.34 25.49 -6.49 3 0 2.45-999 ?-999 ?-999 ? N MLY B 42 mARG^B 43 68.72 30.72 -4.58 68.26 29.84 -4.71 70.44 32.26 -5.50 70.53 33.36 -6.06 69.40 32.00 -4.39 70.09 32.02 -3.05 2 0 2.43-999 ?-999 ?-999 ? C MLY B 42 mTYR^B 44 71.26 31.26 -5.80 71.08 30.40 -5.31 71.75 31.77 -8.13 72.30 32.62 -8.84 72.33 31.43 -6.77 73.21 30.18 -6.85 3 0 4.48-999 ?-999 ?-999 ? O MLY B 42 mALA^B 45 70.65 31.10 -8.49 70.33 30.44 -7.82 69.42 32.73 -9.89 69.55 33.34 -10.93 69.98 31.33 -9.77 68.87 30.24 -10.05 2 0 3.84-999 ?-999 ?-999 ? O MLY B 42 mARG^B 46 68.81 33.22 -8.80 68.78 32.57 -8.04 69.32 35.63 -8.85 69.14 36.61 -9.56 68.25 34.55 -8.69 67.53 34.67 -7.34 2 0 3.90-999 ?-999 ?-999 ? O MLY B 42 mGLU^B 47 70.45 35.43 -8.18 70.46 34.62 -7.61 72.11 36.37 -9.71 72.47 37.43 -10.22 71.57 36.35 -8.30 72.71 35.96 -7.37 2 0 5.34-999 ?-999 ?-999 ? N MLY B 51 mLEU^B 48 72.19 35.20 -10.33 71.98 34.41 -9.76 71.58 35.87 -12.66 71.99 36.58 -13.62 72.56 35.10 -11.74 72.65 33.60 -12.15 3 0 4.23-999 ?-999 ?-999 ? CB MLY B 51 mTRP^B 49 70.29 35.74 -12.35 70.12 35.14 -11.57 69.37 37.97 -13.01 69.27 38.64 -14.03 69.24 36.45 -13.11 67.89 35.97 -12.67 3 0 4.37-999 ?-999 ?-999 ? N MLY B 51 mPHE^B 50 69.58 38.49 -11.81 69.52 37.81 -11.08 71.04 40.45 -12.44 71.01 41.51 -12.99 69.86 39.94 -11.61 70.12 40.25 -10.13 3 0 2.41-999 ?-999 ?-999 ? N MLY B 51 mLEU^B 52 72.20 38.98 -15.15 72.51 39.04 -14.20 70.82 40.07 -16.89 70.94 40.65 -17.98 71.76 38.90 -16.53 71.09 37.56 -16.78 3 0 2.42-999 ?-999 ?-999 ? C MLY B 51 mGLN^B 53 69.92 40.44 -15.98 69.87 39.84 -15.18 69.91 42.91 -16.43 69.57 43.74 -17.27 69.08 41.65 -16.17 68.33 41.99 -14.84 2 0 4.51-999 ?-999 ?-999 ? C MLY B 51 mASP^B 54 70.96 43.09 -15.65 71.07 42.38 -14.95 72.58 44.20 -17.15 72.71 45.21 -17.80 71.85 44.24 -15.82 72.88 44.34 -14.69 2 0 3.84-999 ?-999 ?-999 ? O MLY B 51 mMETB 55 73.01 43.02 -17.57 72.87 42.26 -16.94 72.70 43.29 -19.99 73.09 43.98 -20.94 73.65 42.90 -18.86 74.21 41.51 -19.03 2 0 3.95-999 ?-999 ?-999 ? O MLY B 51 mMETB 56 71.46 42.84 -19.90 71.27 42.31 -19.08 70.13 44.58 -21.02 69.95 45.13 -22.11 70.47 43.13 -20.94 69.23 42.30 -20.75 2 0 6.63-999 ?-999 ?-999 ? O MLY B 51 mASN^B 57 70.11 45.25 -19.87 70.19 44.68 -19.05 71.14 47.42 -20.50 70.94 48.48 -21.10 69.97 46.69 -19.86 69.68 47.21 -18.44 2 0 8.13-999 ?-999 ?-999 ? O MLY B 51 mGLU^B 58 72.35 46.89 -20.39 72.39 46.07 -19.81 73.44 47.29 -22.60 73.87 48.16 -23.37 73.50 47.47 -21.08 74.81 46.92 -20.51 2 0 8.70-999 ?-999 ?-999 ? O MLY B 51 mGLY^B 59 72.87 46.18 -23.03 72.40 45.67 -22.31 73.53 44.36 -24.46 74.68 44.16 -24.07 72.94 45.75 -24.42-999.99-999.99-999.99 1 0 10.20-999 ?-999 ?-999 ? O MLY B 51 mLEU^B 60 72.71 43.40 -24.89 71.79 43.73 -25.11 72.44 41.39 -26.22 71.23 41.58 -26.40 73.13 42.01 -25.01 72.79 41.22 -23.75 3 0 7.10-999 ?-999 ?-999 ? CH2 MLY B 84 mGLY^B 61 73.21 40.68 -27.03 74.19 40.71 -26.80 73.15 40.55 -29.45 73.31 41.74 -29.55 72.68 39.94 -28.17-999.99-999.99-999.99 1 0 7.02-999 ?-999 ?-999 ? CH2 MLY B 84 mTYR^B 62 73.40 39.73 -30.45 73.37 38.76 -30.20 72.38 40.37 -32.52 71.38 39.80 -32.14 73.69 40.22 -31.79 74.59 39.24 -32.54 3 0 7.99-999 ?-999 ?-999 ? O MLY B 81 mASP^B 63 72.38 41.16 -33.56 73.27 41.57 -33.75 70.62 40.10 -34.94 71.29 39.40 -35.68 71.19 41.39 -34.35 71.46 42.39 -35.47 2 0 10.50-999 ?-999 ?-999 ? CE MLY B 81 mALA^B 64 69.37 39.80 -34.63 68.92 40.50 -34.06 68.78 38.34 -36.59 69.12 37.24 -37.02 68.72 38.56 -35.07 67.26 38.52 -34.59 2 0 9.33-999 ?-999 ?-999 ? C MLY B 113 mVAL^B 65 68.45 39.35 -37.40 68.22 40.20 -36.91 69.82 38.86 -39.38 69.97 37.92 -40.16 68.43 39.21 -38.86 67.92 40.50 -39.55 3 0 8.79-999 ?-999 ?-999 ? C MLY B 113 mGLU^B 66 70.82 39.60 -38.94 70.54 40.33 -38.32 72.71 37.94 -39.02 73.31 37.26 -39.86 72.22 39.36 -39.35 73.16 40.35 -38.67 2 0 8.05-999 ?-999 ?-999 ? NZ MLY B 81 mVAL^B 67 72.47 37.52 -37.78 72.03 38.19 -37.18 72.15 35.11 -38.22 72.80 34.22 -38.75 72.86 36.17 -37.36 72.56 35.92 -35.90 3 0 7.86-999 ?-999 ?-999 ? CB MLY B 81 mLEU^B 68 70.83 35.21 -38.35 70.42 36.00 -37.89 70.49 34.17 -40.62 70.67 33.09 -41.18 70.08 34.21 -39.13 68.57 34.39 -39.00 3 0 10.06-999 ?-999 ?-999 ? O MLY B 201 mASN^B 69 70.67 35.34 -41.22 70.46 36.13 -40.65 72.55 34.78 -42.76 72.85 34.10 -43.74 71.15 35.40 -42.63 71.19 36.85 -43.16 2 0 10.20-999 ?-999 ?-999 ? NZ MLY B 81 mTHR^B 70 73.42 35.00 -41.78 73.08 35.60 -41.05 74.69 32.86 -41.63 75.39 32.13 -42.30 74.76 34.38 -41.82 75.70 35.01 -40.77 2 0 7.36-999 ?-999 ?-999 ? CD MLY B 81 mLEU^B 71 73.82 32.39 -40.74 73.35 33.10 -40.21 73.11 30.29 -41.89 73.45 29.14 -42.18 73.59 30.95 -40.59 72.58 30.66 -39.47 3 0 9.24-999 ?-999 ?-999 ? N MLY B 201 mASP^B 72 72.27 30.99 -42.64 72.03 31.88 -42.26 72.86 30.44 -44.99 72.90 29.52 -45.80 71.77 30.48 -43.91 70.62 31.36 -44.40 2 0 8.92-999 ?-999 ?-999 ? N MLY B 201 mGLU^B 73 73.72 31.45 -45.01 73.57 32.14 -44.30 75.95 30.65 -45.64 76.49 29.98 -46.50 74.79 31.54 -46.00 75.30 32.99 -46.16 2 0 11.11-999 ?-999 ?-999 ? CD MLY B 81 mASN^B 74 76.34 30.64 -44.37 75.68 31.06 -43.75 77.70 29.78 -42.45 78.24 30.58 -41.68 77.64 30.07 -43.97 78.77 31.02 -44.40 2 0 9.66-999 ?-999 ?-999 ? CD MLY B 81 mPRO^B 75 77.13 28.65 -42.03 76.79 28.07 -42.77 78.32 28.35 -39.80 78.30 28.80 -38.65 77.02 28.29 -40.61 76.51 26.85 -40.64 3 0 8.27-999 ?-999 ?-999 ? CA MLY B 196 mGLU^B 76 79.43 27.93 -40.38 79.30 27.57 -41.31 81.16 29.46 -39.44 81.72 29.77 -38.38 80.73 28.01 -39.68 81.81 27.21 -40.39 2 0 6.86-999 ?-999 ?-999 ? NZ MLY B 196 mLEU^B 77 80.90 30.34 -40.40 80.51 29.94 -41.23 80.29 32.34 -39.12 80.76 33.08 -38.26 81.17 31.77 -40.25 80.93 32.50 -41.58 3 0 5.07-999 ?-999 ?-999 ? N MLY B 81 mALA^B 78 79.02 31.95 -39.11 78.75 31.38 -39.88 78.65 31.86 -36.65 78.67 32.61 -35.69 78.13 32.35 -38.03 76.71 31.84 -38.30 2 0 4.56-999 ?-999 ?-999 ? N MLY B 81 mHIS^B 79 79.08 30.60 -36.56 79.00 30.06 -37.40 80.79 30.97 -34.82 80.80 31.44 -33.70 79.60 30.09 -35.30 80.00 28.61 -35.45 3 0 4.52-999 ?-999 ?-999 ? N MLY B 81 mGLN^B 80 81.74 31.20 -35.72 81.55 30.77 -36.60 82.64 33.46 -35.06 83.21 34.02 -34.14 82.95 32.00 -35.44 83.90 31.93 -36.66 2 0 2.44-999 ?-999 ?-999 ? N MLY B 81 mPHE^B 82 79.49 34.86 -34.17 80.24 34.64 -34.80 78.19 34.21 -32.06 77.43 34.52 -31.18 78.40 35.18 -33.24 77.07 35.31 -33.99 3 0 2.43-999 ?-999 ?-999 ? C MLY B 81 mALA^B 83 78.86 33.06 -32.04 79.54 32.97 -32.77 79.68 31.93 -30.01 80.81 32.30 -30.29 78.57 32.02 -31.04 78.33 30.67 -31.70 2 0 2.41-999 ?-999 ?-999 ? N MLY B 84 mVAL^B 85 81.57 29.06 -27.31 81.36 30.03 -27.46 82.16 27.46 -25.59 82.63 28.35 -24.93 81.87 27.65 -27.10 83.07 27.16 -27.95 3 0 2.47-999 ?-999 ?-999 ? C MLY B 84 mVAL^B 86 81.81 26.30 -25.07 81.34 25.69 -25.70 82.88 24.66 -23.78 82.45 23.73 -24.46 82.09 25.97 -23.68 80.73 25.77 -22.91 3 0 5.64-999 ?-999 ?-999 ? C MLY B 84 mGLY^B 87 84.05 24.61 -23.18 84.33 25.46 -22.73 85.32 23.09 -24.56 85.75 23.98 -25.26 84.85 23.40 -23.17-999.99-999.99-999.99 1 0 8.83-999 ?-999 ?-999 ? C MLY B 84 mVAL^B 88 85.24 21.83 -24.95 84.91 21.21 -24.24 84.42 20.71 -26.97 84.63 19.92 -27.89 85.61 21.40 -26.29 86.85 20.44 -26.30 3 0 9.75-999 ?-999 ?-999 ? C MLY B 84 mSER^B 89 83.19 21.03 -26.55 83.16 21.66 -25.77 81.73 21.09 -28.59 82.32 22.11 -28.97 81.99 20.48 -27.20 80.74 20.58 -26.32 2 0 8.19-999 ?-999 ?-999 ? CB MLY B 196 mASN^B 90 80.86 20.42 -29.33 80.52 19.59 -28.89 79.24 21.77 -30.67 78.79 22.22 -31.71 80.43 20.84 -30.67 80.10 19.63 -31.54 2 0 4.45-999 ?-999 ?-999 ? CB MLY B 196 mTYR^B 91 78.73 22.06 -29.48 79.15 21.57 -28.72 78.09 24.42 -29.54 79.21 24.83 -29.16 77.65 23.00 -29.32 77.04 22.91 -27.93 3 0 4.91-999 ?-999 ?-999 ? N MLY B 196 mARG^B 92 77.15 25.18 -30.08 76.30 24.71 -30.30 76.20 27.41 -29.80 75.07 27.24 -30.24 77.38 26.59 -30.32 77.60 26.86 -31.81 2 0 3.76-999 ?-999 ?-999 ? O MLY B 84 mTYR^B 93 76.48 28.28 -28.85 77.46 28.40 -28.71 75.32 30.42 -28.58 76.29 31.16 -28.59 75.46 29.00 -28.08 75.90 28.99 -26.63 3 0 3.98-999 ?-999 ?-999 ? O MLY B 84 mTYR^B 94 74.11 30.78 -28.98 73.42 30.08 -28.83 72.92 32.90 -28.67 72.04 32.35 -28.01 73.83 32.08 -29.58 73.09 31.87 -30.90 3 0 5.58-999 ?-999 ?-999 ? N MLY B 84 mILE^B 95 73.15 34.22 -28.65 74.03 34.47 -29.06 71.91 36.20 -29.18 72.82 36.84 -29.73 72.21 35.19 -28.08 72.75 36.08 -26.89 3 0 6.84-999 ?-999 ?-999 ? CH2 MLY B 84 mILE^B 96 70.63 36.35 -29.46 70.02 35.76 -28.93 69.21 38.29 -29.82 68.61 38.02 -28.77 70.18 37.30 -30.45 69.55 36.59 -31.67 3 0 9.66-999 ?-999 ?-999 ? CH2 MLY B 84 mGLN^B 97 69.13 39.46 -30.43 69.82 39.63 -31.13 67.53 41.02 -31.36 68.18 41.05 -32.39 68.09 40.41 -30.09 68.64 41.48 -29.15 2 0 11.34-999 ?-999 ?-999 ? O MLY B 113 mGLY^B 98 66.29 41.50 -31.25 65.87 41.39 -30.35 64.19 42.49 -32.07 63.77 42.56 -30.91 65.63 42.13 -32.36-999.99-999.99-999.99 1 0 8.55-999 ?-999 ?-999 ? O MLY B 113 mVAL^B 99 63.45 42.73 -33.15 63.95 42.70 -34.01 61.38 42.07 -34.03 61.77 42.02 -35.20 62.05 43.02 -33.06 61.75 44.49 -33.42 3 0 6.47-999 ?-999 ?-999 ? O MLY B 113 mGLY^B 100 60.41 41.32 -33.55 60.21 41.44 -32.58 58.22 40.64 -34.37 57.70 41.23 -33.43 59.69 40.40 -34.39-999.99-999.99-999.99 1 0 3.25-999 ?-999 ?-999 ? O MLY B 113 mGLU^B 101 57.53 40.17 -35.40 58.10 39.75 -36.12 55.49 38.91 -35.09 55.86 37.90 -35.65 56.10 40.25 -35.48 55.70 40.67 -36.89 2 0 4.01-999 ?-999 ?-999 ? O MLY B 113 mILE^B 102 54.52 38.93 -34.17 54.34 39.83 -33.79 52.99 37.22 -34.96 52.20 37.96 -35.53 53.81 37.72 -33.76 52.87 37.97 -32.53 3 0 5.43-999 ?-999 ?-999 ? N MLY B 113 mVAL^B 103 53.24 35.97 -35.33 53.96 35.55 -34.77 51.52 34.29 -35.86 50.46 34.07 -36.45 52.56 35.28 -36.42 53.63 34.55 -37.31 3 0 5.68-999 ?-999 ?-999 ? N MLY B 113 mGLU^B 104 51.82 33.70 -34.71 52.71 33.97 -34.34 51.22 32.77 -32.56 52.36 32.87 -32.16 50.94 32.74 -34.04 51.23 31.35 -34.59 2 0 5.40-999 ?-999 ?-999 ? N MLY B 106 mILE^B 105 50.16 32.65 -31.75 49.29 32.66 -32.26 49.83 31.12 -29.89 48.74 30.67 -30.21 50.23 32.54 -30.29 49.28 33.58 -29.62 3 0 2.43-999 ?-999 ?-999 ? N MLY B 106 mASP^B 107 50.03 27.98 -26.57 50.05 28.11 -27.56 51.38 27.96 -24.49 51.48 28.39 -23.33 50.01 27.78 -25.13 49.55 26.35 -24.85 2 0 2.46-999 ?-999 ?-999 ? C MLY B 106 mASP^B 108 52.40 27.58 -25.25 52.14 27.42 -26.20 54.74 28.41 -25.42 55.96 28.29 -25.23 53.75 27.42 -24.79 54.18 25.94 -25.07 2 0 4.41-999 ?-999 ?-999 ? O MLY B 106 mGLY^B 109 54.24 29.39 -26.17 53.25 29.38 -26.26 54.49 31.16 -27.91 53.32 31.03 -28.17 55.12 30.37 -26.78-999.99-999.99-999.99 1 0 4.40-999 ?-999 ?-999 ? O MLY B 106 mILE^B 110 55.32 31.99 -28.56 56.23 32.04 -28.15 55.85 32.44 -30.94 57.08 32.28 -30.78 54.93 32.74 -29.76 54.88 34.32 -29.54 3 0 4.85-999 ?-999 ?-999 ? N MLY B 106 mLEU^B 111 55.24 32.28 -32.11 54.24 32.23 -32.05 56.10 33.62 -33.88 55.12 34.34 -33.94 55.98 32.19 -33.37 55.29 31.30 -34.42 3 0 5.78-999 ?-999 ?-999 ? N MLY B 113 mVAL^B 112 57.32 33.98 -34.30 57.96 33.22 -34.40 58.47 35.41 -35.88 59.35 34.58 -36.11 57.67 35.35 -34.58 58.50 35.88 -33.39 3 0 2.44-999 ?-999 ?-999 ? N MLY B 113 mVAL^B 114 61.08 37.62 -38.16 60.42 36.88 -38.13 62.44 39.10 -39.64 63.01 40.16 -39.88 62.06 38.71 -38.19 63.37 38.47 -37.31 3 0 2.46-999 ?-999 ?-999 ? C MLY B 113 mARG^B 115 62.11 38.23 -40.60 61.66 37.40 -40.27 61.13 38.24 -42.84 60.23 37.52 -42.44 62.38 38.48 -42.00 63.49 37.60 -42.49 2 0 4.99-999 ?-999 ?-999 ? C MLY B 113 mGLU^B 116 61.11 38.86 -44.01 61.90 39.45 -44.17 60.28 37.50 -45.88 61.36 36.98 -45.92 60.03 38.69 -44.96 59.87 39.99 -45.76 2 0 5.39-999 ?-999 ?-999 ? CD MLY B 113 mASN^B 117 59.24 37.09 -46.61 58.40 37.56 -46.35 59.81 34.72 -47.24 60.33 33.99 -48.06 59.30 36.07 -47.67 60.10 36.54 -48.88 2 0 5.67-999 ?-999 ?-999 ? N MLY B 119 mARG^B 118 59.67 34.39 -45.97 59.26 35.10 -45.40 58.91 32.09 -45.45 57.77 32.49 -45.31 60.10 33.07 -45.47 60.72 33.19 -44.06 2 0 2.44-999 ?-999 ?-999 ? N MLY B 119 mVAL^B 120 58.28 29.58 -43.24 58.62 29.68 -44.18 58.37 30.56 -41.03 59.35 31.18 -41.42 57.79 29.43 -41.87 58.20 28.03 -41.22 3 0 2.45-999 ?-999 ?-999 ? C MLY B 119 mPRO^B 121 57.78 30.82 -39.85 56.94 30.31 -39.65 59.85 31.53 -38.56 60.31 30.40 -38.50 58.37 31.82 -38.97 57.45 31.78 -37.76 3 0 4.90-999 ?-999 ?-999 ? CA MLY B 113 mASP^B 122 60.59 32.60 -38.30 60.09 33.46 -38.31 62.24 31.85 -36.65 63.17 31.06 -36.47 62.00 32.46 -38.03 62.69 33.83 -38.09 2 0 5.17-999 ?-999 ?-999 ? CA MLY B 113 mLEU^B 123 61.42 32.26 -35.67 60.65 32.82 -35.97 60.40 31.41 -33.61 59.31 31.93 -33.87 61.65 31.89 -34.28 62.23 33.09 -33.49 3 0 6.21-999 ?-999 ?-999 ? N MLY B 113 mPHE^B 124 60.56 30.37 -32.78 61.42 29.88 -32.91 60.15 30.30 -30.42 61.07 29.65 -29.94 59.58 29.96 -31.79 59.23 28.47 -31.90 3 0 7.53-999 ?-999 ?-999 ? CE MLY B 106 mLEU^B 125 59.60 31.36 -29.81 58.87 31.80 -30.33 59.12 31.15 -27.50 57.95 31.50 -27.38 60.02 31.82 -28.52 59.90 33.35 -28.45 3 0 9.18-999 ?-999 ?-999 ? CB MLY B 106 mSER^B 126 59.67 30.18 -26.78 60.67 30.13 -26.84 59.28 29.15 -24.51 60.36 29.56 -24.09 58.88 29.27 -25.98 58.90 27.86 -26.62 2 0 7.97-999 ?-999 ?-999 ? CB MLY B 106 mASN^B 127 58.39 28.51 -23.75 57.58 28.23 -24.26 59.18 26.84 -22.05 59.19 26.39 -20.89 58.57 28.23 -22.33 57.24 28.47 -21.56 2 0 4.37-999 ?-999 ?-999 ? CG MLY B 164 mHIS^B 128 59.70 26.20 -23.10 59.58 26.69 -23.96 61.85 25.26 -22.81 62.68 25.27 -23.72 60.38 24.92 -23.03 60.12 24.16 -24.35 3 0 6.23-999 ?-999 ?-999 ? CG MLY B 164 mILE^B 129 62.15 25.61 -21.56 61.39 25.51 -20.91 64.25 24.92 -20.60 64.11 24.57 -19.41 63.45 26.09 -21.20 63.34 27.33 -20.27 3 0 6.00-999 ?-999 ?-999 ? CB MLY B 164 mPHE^B 130 65.05 24.31 -21.49 65.04 24.73 -22.39 67.30 23.31 -21.64 67.64 24.17 -22.51 65.85 23.14 -21.18 65.22 21.86 -21.81 3 0 7.88-999 ?-999 ?-999 ? CL CL B 2 mGLY^B 131 68.15 22.45 -21.07 67.74 21.76 -20.48 70.16 23.75 -20.60 69.47 24.50 -19.91 69.57 22.55 -21.31-999.99-999.99-999.99 1 0 4.31-999 ?-999 ?-999 ? CL CL B 2 mASN^B 132 71.46 23.90 -20.76 71.86 23.28 -21.43 72.59 26.04 -20.95 73.57 26.75 -20.72 72.25 24.87 -20.04 73.51 24.19 -19.54 2 0 -3.96-999 ?-999 ?-999 ? CL CL B 2s mGLY^B 133 71.74 26.25 -21.96 70.99 25.59 -21.99 71.95 28.75 -22.41 72.67 29.60 -22.96 71.88 27.33 -22.93-999.99-999.99-999.99 1 0 4.87-999 ?-999 ?-999 ? CL CL B 2 mILE^B 134 71.24 29.06 -21.33 70.69 28.31 -20.96 72.69 30.70 -20.24 73.31 31.74 -20.53 71.31 30.42 -20.79 70.27 30.69 -19.66 3 0 8.32-999 ?-999 ?-999 ? CL CL B 2 mVAL^B 135 73.18 29.81 -19.40 72.61 29.00 -19.26 75.58 29.95 -19.79 76.52 30.73 -19.77 74.46 30.03 -18.77 74.61 29.09 -17.55 3 0 6.62-999 ?-999 ?-999 ? N MLY B 142 mASN^B 136 75.47 29.03 -20.74 74.62 28.52 -20.72 76.61 29.95 -22.78 77.70 30.35 -23.22 76.54 28.83 -21.71 76.43 27.46 -22.35 2 0 6.34-999 ?-999 ?-999 ? CB MLY B 84 mALA^B 137 75.44 30.44 -23.20 74.63 30.01 -22.81 75.87 32.85 -23.55 76.46 33.67 -24.24 75.41 31.55 -24.15 74.04 31.73 -24.75 2 0 4.81-999 ?-999 ?-999 ? CD MLY B 84 mTHR^B 138 75.58 33.08 -22.27 75.16 32.30 -21.80 77.18 34.38 -20.88 77.71 35.46 -20.58 75.86 34.37 -21.64 74.76 34.76 -20.64 2 0 4.04-999 ?-999 ?-999 ? NZ MLY B 84 mGLY^B 139 77.67 33.19 -20.50 77.16 32.40 -20.86 78.64 33.58 -18.22 79.62 33.85 -17.55 78.84 33.07 -19.64-999.99-999.99-999.99 1 0 4.75-999 ?-999 ?-999 ? CH1 MLY B 84 mILE^B 140 77.41 33.68 -17.74 76.68 33.43 -18.38 77.60 33.12 -15.25 77.82 33.51 -14.10 77.19 34.13 -16.34 75.75 34.65 -16.12 3 0 5.87-999 ?-999 ?-999 ? N MLY B 142 mALA^B 141 77.62 31.83 -15.59 77.29 31.64 -16.51 78.81 29.76 -15.53 78.54 29.62 -16.72 78.10 30.80 -14.67 76.96 30.18 -13.91 2 0 2.42-999 ?-999 ?-999 ? N MLY B 142 mMETB 143 80.65 25.56 -14.89 80.54 26.35 -15.49 81.86 24.58 -12.93 81.67 24.17 -11.79 80.81 24.40 -14.01 81.17 23.17 -14.84 2 0 2.46-999 ?-999 ?-999 ? C MLY B 142 mGLU^B 144 82.96 25.24 -13.29 82.95 25.52 -14.25 83.61 26.30 -11.15 84.23 26.25 -10.09 84.08 25.51 -12.37 85.17 26.25 -13.17 2 0 4.11-999 ?-999 ?-999 ? O MLY B 142 mASP^B 145 82.54 27.06 -11.29 82.10 26.99 -12.19 81.37 27.11 -9.10 80.96 27.69 -8.10 82.06 27.91 -10.23 81.07 28.95 -10.78 2 0 3.56-999 ?-999 ?-999 ? O MLY B 142 mPHE^B 146 81.21 25.80 -9.27 81.72 25.45 -10.05 81.19 23.83 -7.79 81.99 23.24 -8.52 80.39 24.97 -8.37 79.22 24.36 -9.20 3 0 5.32-999 ?-999 ?-999 ? O MLY B 142 mASP^B 147 80.96 23.52 -6.51 80.27 24.09 -6.07 81.14 21.10 -6.26 81.89 20.17 -6.30 81.68 22.46 -5.82 81.57 22.65 -4.29 2 0 8.85-999 ?-999 ?-999 ? O MLY B 142 mARG^B 148 79.86 21.00 -6.61 79.37 21.87 -6.56 78.52 19.92 -8.35 78.07 21.03 -8.68 79.23 19.75 -7.01 78.21 19.28 -5.93 2 0 9.70-999 ?-999 ?-999 ? O MLY B 142 mILE^B 149 78.49 18.85 -9.16 78.98 18.05 -8.82 76.29 19.14 -10.22 75.62 19.81 -10.99 77.81 18.87 -10.43 78.04 17.51 -11.19 3 0 9.05-999 ?-999 ?-999 ? O MLY B 142 mILE^B 150 75.74 18.56 -9.16 76.37 18.01 -8.63 74.01 20.21 -8.48 72.92 20.69 -8.75 74.33 18.74 -8.85 73.88 17.75 -7.68 3 0 11.21-999 ?-999 ?-999 ? O MLY B 142 mASP^B 151 74.95 20.92 -7.88 75.77 20.40 -7.64 74.57 23.12 -8.91 73.68 23.97 -8.98 74.78 22.35 -7.61 76.00 22.94 -6.88 2 0 8.68-999 ?-999 ?-999 ? N MLY B 42 mPHE^B 152 75.40 22.81 -9.92 76.09 22.13 -9.67 73.95 23.16 -11.88 73.29 24.06 -12.36 75.32 23.40 -11.26 76.39 22.76 -12.16 3 0 6.56-999 ?-999 ?-999 ? O MLY B 142 mASN^B 153 73.56 21.89 -11.85 74.18 21.28 -11.37 71.05 22.03 -11.82 70.11 22.44 -12.48 72.31 21.45 -12.49 72.21 19.90 -12.44 2 0 9.87-999 ?-999 ?-999 ? O MLY B 142 mLEU^B 154 71.03 22.02 -10.50 71.82 21.57 -10.09 69.84 24.14 -9.93 68.75 24.68 -10.01 69.92 22.61 -9.75 70.03 22.25 -8.24 3 0 7.01-999 ?-999 ?-999 ? N MLY B 42 mTHR^B 155 70.98 24.82 -10.03 71.80 24.27 -9.85 70.46 26.51 -11.75 69.63 27.39 -11.94 71.00 26.25 -10.38 72.42 26.83 -10.28 2 0 5.72-999 ?-999 ?-999 ? N MLY B 42 mALA^B 156 70.95 25.75 -12.72 71.70 25.15 -12.45 68.89 25.69 -14.04 68.16 26.43 -14.74 70.43 25.81 -14.07 71.01 24.62 -14.86 2 0 7.29-999 ?-999 ?-999 ? N MLY B 161 mTHR^B 157 68.43 24.74 -13.22 69.15 24.25 -12.71 66.22 25.61 -12.52 65.19 25.99 -13.08 67.00 24.44 -13.09 66.67 23.09 -12.33 2 0 5.20-999 ?-999 ?-999 ? N MLY B 161 mGLU^B 158 66.73 26.21 -11.46 67.58 25.81 -11.12 66.10 28.58 -11.76 65.14 29.34 -11.81 66.09 27.36 -10.85 66.75 27.63 -9.50 2 0 4.23-999 ?-999 ?-999 ? CB MLY B 161 mLEU^B 159 67.20 28.80 -12.46 67.94 28.14 -12.28 66.29 29.78 -14.54 65.63 30.74 -14.92 67.31 29.91 -13.39 68.73 30.00 -13.91 3 0 4.34-999 ?-999 ?-999 ? N MLY B 161 mASN^B 160 66.21 28.58 -15.09 66.86 27.93 -14.71 63.80 28.42 -15.68 62.95 28.85 -16.45 65.24 28.26 -16.15 65.45 26.84 -16.75 2 0 2.46-999 ?-999 ?-999 ? N MLY B 161 mILE^B 162 62.81 30.66 -13.43 62.94 29.67 -13.44 62.20 32.61 -14.78 61.28 33.40 -14.92 62.61 32.08 -13.41 63.89 32.84 -13.02 3 0 2.42-999 ?-999 ?-999 ? C MLY B 161 mVAL^B 163 62.93 32.18 -15.79 63.64 31.51 -15.55 61.36 32.15 -17.66 60.60 32.90 -18.21 62.69 32.67 -17.15 63.85 32.29 -18.11 3 0 2.43-999 ?-999 ?-999 ? N MLY B 164 mGLU^B 165 58.66 31.33 -15.96 59.43 30.91 -16.45 57.51 33.45 -15.42 56.45 34.03 -15.73 57.56 31.93 -15.25 57.67 31.58 -13.77 2 0 2.43-999 ?-999 ?-999 ? C MLY B 164 mGLU^B 166 58.65 34.10 -15.24 59.47 33.53 -15.22 58.98 36.28 -16.36 58.83 37.50 -16.42 58.66 35.54 -15.09 59.65 35.94 -14.00 2 0 4.96-999 ?-999 ?-999 ? C MLY B 164 mVAL^B 167 59.39 35.56 -17.40 59.60 34.60 -17.20 58.44 35.59 -19.66 57.63 36.37 -20.17 59.52 36.15 -18.71 60.96 35.99 -19.29 3 0 5.10-999 ?-999 ?-999 ? O MLY B 164 mVAL^B 168 58.42 34.28 -19.89 58.99 33.73 -19.28 56.13 33.63 -20.59 55.25 34.22 -21.25 57.59 33.74 -20.99 58.08 32.36 -21.52 3 0 3.80-999 ?-999 ?-999 ? O MLY B 164 mASN^B 169 55.85 32.88 -19.52 56.65 32.51 -19.05 53.72 33.90 -18.73 52.52 34.07 -18.99 54.46 32.63 -19.12 54.40 31.64 -17.96 2 0 3.63-999 ?-999 ?-999 ? O MLY B 164 mSER^B 170 54.45 34.78 -18.08 55.36 34.44 -17.84 53.60 36.95 -19.02 52.56 37.63 -19.04 53.99 36.12 -17.75 55.12 36.77 -16.96 2 0 4.40-999 ?-999 ?-999 ? CB MLY B 173 mPHE^B 171 54.42 36.87 -20.06 55.22 36.30 -19.89 52.96 36.97 -22.07 52.15 37.70 -22.60 54.16 37.56 -21.32 55.38 37.53 -22.24 3 0 4.25-999 ?-999 ?-999 ? N MLY B 173 mLEU^B 172 52.85 35.64 -22.07 53.60 35.15 -21.63 50.42 35.40 -21.96 49.38 35.61 -22.60 51.71 34.99 -22.67 51.88 33.47 -22.63 3 0 2.43-999 ?-999 ?-999 ? N MLY B 173 mGLN^B 174 49.83 38.26 -20.32 50.06 37.32 -20.07 48.92 39.74 -22.09 48.05 40.58 -22.31 49.50 39.64 -20.70 50.70 40.58 -20.63 2 0 2.45-999 ?-999 ?-999 ? C MLY B 173 mLEU^B 175 49.38 38.91 -23.01 50.15 38.34 -22.73 47.29 38.51 -24.25 46.49 39.15 -24.90 48.77 38.85 -24.34 49.44 37.84 -25.24 3 0 4.25-999 ?-999 ?-999 ? N MLY B 177 mSER^B 176 46.93 37.51 -23.43 47.70 37.09 -22.95 44.67 38.20 -22.66 43.47 38.25 -22.86 45.53 37.09 -23.29 45.42 35.75 -22.51 2 0 2.44-999 ?-999 ?-999 ? N MLY B 177 mGLY^B 178 45.02 41.34 -23.41 45.09 40.62 -22.73 46.18 43.19 -24.73 46.10 44.17 -25.47 44.90 42.40 -24.41-999.99-999.99-999.99 1 0 2.44-999 ?-999 ?-999 ? C MLY B 177 mALA^B 179 47.33 42.77 -24.20 47.24 41.93 -23.66 49.03 43.52 -25.86 49.72 44.44 -26.29 48.61 43.48 -24.40 49.71 42.82 -23.60 2 0 5.07-999 ?-999 ?-999 ? C MLY B 177 mGLY^B 180 48.65 42.49 -26.60 48.10 41.81 -26.13 48.32 41.19 -28.59 47.58 40.49 -27.88 49.02 42.38 -28.00-999.99-999.99-999.99 1 0 7.41-999 ?-999 ?-999 ? C MLY B 177 mSER^B 181 48.57 40.97 -29.89 49.16 41.65 -30.32 48.86 39.50 -31.84 49.94 40.08 -32.02 48.02 39.81 -30.60 46.55 40.09 -30.96 2 0 9.14-999 ?-999 ?-999 ? N MLY B 177 mVAL^B 182 48.40 38.57 -32.67 47.59 38.09 -32.33 49.16 39.64 -34.67 48.24 40.43 -34.61 49.04 38.30 -33.97 48.19 37.32 -34.83 3 0 9.37-999 ?-999 ?-999 ? N MLY B 106 mGLY^B 183 50.32 39.93 -35.25 51.00 39.19 -35.20 51.34 42.21 -35.02 51.93 43.17 -35.54 50.59 41.20 -35.89-999.99-999.99-999.99 1 0 7.36-999 ?-999 ?-999 ? CE MLY B 113 mSER^B 184 51.30 42.02 -33.70 50.78 41.23 -33.40 53.50 42.78 -32.93 53.99 41.72 -33.30 51.99 42.94 -32.79 51.63 42.65 -31.33 2 0 9.58-999 ?-999 ?-999 ? O MLY B 113 mLEU^B 185 54.23 43.85 -32.64 53.70 44.67 -32.41 56.21 43.58 -31.25 55.67 44.11 -30.28 55.68 43.81 -32.68 56.23 45.09 -33.30 3 0 7.71-999 ?-999 ?-999 ? O MLY B 113 mVAL^B 186 57.25 42.76 -31.13 57.61 42.45 -32.01 59.34 42.51 -29.83 59.99 41.91 -30.65 57.81 42.37 -29.81 57.39 40.91 -29.41 3 0 8.38-999 ?-999 ?-999 ? O MLY B 113 mARG^B 187 59.88 43.33 -28.94 59.22 43.92 -28.47 61.69 42.08 -27.91 61.01 41.71 -26.96 61.32 43.35 -28.69 61.75 44.59 -27.90 2 0 9.84-999 ?-999 ?-999 ? O MLY B 113 mPHE^B 188 62.74 41.40 -28.34 63.19 41.79 -29.14 64.70 40.15 -27.53 65.39 40.78 -28.31 63.19 40.18 -27.66 62.70 38.92 -28.39 3 0 10.37-999 ?-999 ?-999 ? O MLY B 113 mILE^B 189 65.16 39.44 -26.49 64.48 39.34 -25.76 66.26 37.39 -26.19 65.44 37.00 -25.37 66.50 38.87 -26.39 67.35 39.45 -25.22 3 0 11.76-999 ?-999 ?-999 ? CH2 MLY B 84 mALA^B 190 66.97 36.55 -26.95 67.66 36.98 -27.53 68.03 34.34 -27.10 68.96 34.84 -27.71 66.74 35.12 -26.92 65.72 34.74 -28.03 2 0 11.55-999 ?-999 ?-999 ? CH2 MLY B 84 mVAL^B 191 68.06 33.11 -26.57 67.21 32.85 -26.11 68.81 30.97 -27.37 67.69 30.49 -27.18 69.23 32.24 -26.67 69.82 31.91 -25.23 3 0 10.05-999 ?-999 ?-999 ? CH2 MLY B 84 mPHE^B 192 69.69 30.45 -28.22 70.48 31.03 -28.42 70.81 28.44 -28.92 71.85 29.08 -28.89 69.48 29.15 -28.80 68.72 29.20 -30.12 3 0 9.43-999 ?-999 ?-999 ? CL CL B 2 mTHR^B 193 70.75 27.12 -29.03 69.81 26.77 -29.02 71.87 25.51 -30.49 70.83 25.00 -30.86 71.93 26.25 -29.15 72.00 25.20 -27.96 2 0 7.12-999 ?-999 ?-999 ? CL CL B 2 mLEU^B 194 72.98 25.47 -31.20 73.72 26.04 -30.85 74.20 23.64 -32.23 75.19 23.90 -31.55 73.08 24.66 -32.40 73.40 25.53 -33.61 3 0 5.27-999 ?-999 ?-999 ? N MLY B 196 mLEU^B 195 74.06 22.50 -32.87 73.16 22.38 -33.31 75.90 21.80 -34.20 75.34 22.05 -35.29 75.12 21.52 -32.92 74.54 20.11 -32.82 3 0 2.41-999 ?-999 ?-999 ? N MLY B 196 mASP^B 197 77.58 21.40 -37.51 77.80 22.00 -36.74 75.79 20.08 -38.78 75.45 19.33 -39.68 77.26 20.52 -38.65 78.17 19.28 -38.69 2 0 2.49-999 ?-999 ?-999 ? C MLY B 196 mGLU^B 198 74.92 20.52 -37.89 75.32 21.07 -37.16 72.92 21.24 -39.00 73.33 22.42 -38.99 73.50 20.22 -38.02 72.78 20.26 -36.66 2 0 4.68-999 ?-999 ?-999 ? C MLY B 196 mGLU^B 199 72.01 20.77 -39.86 71.85 19.78 -39.82 70.43 22.61 -39.98 69.78 22.21 -39.02 71.33 21.65 -40.78 70.51 20.86 -41.80 2 0 5.17-999 ?-999 ?-999 ? N MLY B 201 mILE^B 200 70.44 23.88 -40.35 71.12 24.07 -41.06 68.11 24.58 -40.23 67.83 24.49 -41.43 69.55 24.89 -39.78 69.91 26.36 -40.29 3 0 2.44-999 ?-999 ?-999 ? N MLY B 201 mTYR^B 202 64.03 25.76 -39.59 64.64 25.05 -39.95 61.78 26.20 -38.74 61.36 25.21 -39.34 63.15 26.78 -39.08 63.02 27.87 -40.10 3 0 2.42-999 ?-999 ?-999 ? C MLY B 201 mPRO^B 203 61.06 26.81 -37.78 60.15 26.41 -37.70 62.54 27.48 -35.90 62.45 26.39 -35.36 61.49 27.91 -36.90 60.22 28.25 -36.10 3 0 4.48-999 ?-999 ?-999 ? O MLY B 201 mILE^B 204 63.51 28.36 -35.63 63.50 29.19 -36.18 63.78 28.32 -33.27 63.21 29.38 -33.03 64.48 28.09 -34.60 65.75 28.98 -34.72 3 0 4.08-999 ?-999 ?-999 ? O MLY B 201 mGLU^B 205 63.82 27.30 -32.42 64.25 26.48 -32.79 64.30 28.04 -30.14 65.46 27.64 -30.08 63.27 27.40 -31.06 62.81 26.05 -30.52 2 0 7.16-999 ?-999 ?-999 ? O MLY B 201 mALA^B 206 63.89 29.13 -29.50 62.92 29.35 -29.62 64.19 30.22 -27.35 62.96 30.27 -27.22 64.82 29.93 -28.71 65.21 31.22 -29.44 2 0 10.01-999 ?-999 ?-999 ? O MLY B 201 mILE^B 207 65.04 30.39 -26.35 66.00 30.25 -26.60 64.63 32.24 -24.91 65.68 32.86 -25.01 64.63 30.74 -25.02 65.64 30.20 -23.92 3 0 8.38-999 ?-999 ?-999 ? N MLY B 164 mPRO^B 208 63.47 32.84 -24.64 62.67 32.25 -24.56 63.83 34.76 -23.07 63.28 34.31 -22.07 63.44 34.29 -24.48 61.99 34.67 -24.79 3 0 8.17-999 ?-999 ?-999 ? N MLY B 164 mLEU^B 209 64.79 35.65 -23.00 65.18 35.86 -23.90 64.59 37.64 -21.55 64.59 38.15 -20.44 65.24 36.26 -21.76 66.75 36.41 -21.79 3 0 8.05-999 ?-999 ?-999 ? N MLY B 164 mTYR^B 210 64.07 38.22 -22.64 64.19 37.68 -23.47 62.30 39.46 -23.70 62.51 38.94 -24.80 63.40 39.49 -22.62 64.40 40.62 -22.90 3 0 10.31-999 ?-999 ?-999 ? N MLY B 164 mLEU^B 211 61.13 39.97 -23.34 61.12 40.32 -22.41 59.11 41.20 -23.88 58.59 41.25 -22.79 59.95 40.00 -24.24 59.06 38.79 -24.03 3 0 10.85-999 ?-999 ?-999 ? O MLY B 164 mGLU^B 212 58.94 42.13 -24.81 59.41 41.95 -25.67 57.45 43.73 -25.88 58.10 43.82 -26.93 58.14 43.30 -24.57 59.08 44.44 -24.08 2 0 11.60-999 ?-999 ?-999 ? N MLY B 173 mILE^B 213 56.15 44.02 -25.80 55.72 43.82 -24.92 56.00 45.97 -27.23 56.19 46.75 -26.31 55.43 44.58 -26.94 53.87 44.65 -26.73 3 0 11.87-999 ?-999 ?-999 ? C MLY B 173 mGLN^B 214 56.30 46.23 -28.51 56.17 45.45 -29.12 55.63 48.44 -29.43 54.72 47.97 -30.08 56.77 47.55 -28.96 57.85 47.40 -30.06 2 0 12.30-999 ?-999 ?-999 ? O MLY B 113 mGLY^C 38 44.38 51.42 -3.38 44.15 50.98 -4.25 44.26 51.30 -0.85 43.75 50.17 -0.97 44.73 52.08 -2.07-999.99-999.99-999.99 1 0 10.71-999 ?-999 ?-999 ? N MLY C 42 mPHE^C 39 44.41 51.87 0.34 44.80 52.79 0.33 42.49 51.22 1.72 41.90 52.30 1.63 44.00 51.14 1.55 44.72 51.65 2.82 3 0 7.88-999 ?-999 ?-999 ? N MLY C 42 mASP^C 40 41.87 50.06 1.97 42.51 49.30 2.07 40.05 49.63 3.58 40.12 48.49 4.02 40.42 49.91 2.11 40.00 48.76 1.19 2 0 4.46-999 ?-999 ?-999 ? N MLY C 42 mPRO^C 41 39.64 50.66 4.34 39.57 51.54 3.87 38.02 49.71 5.99 37.90 49.04 7.00 39.31 50.47 5.74 39.21 51.90 6.30 3 0 2.44-999 ?-999 ?-999 ? N MLY C 42 mARG^C 43 36.76 47.14 4.05 36.47 48.09 4.14 38.02 45.28 5.10 37.79 44.20 5.62 37.19 45.74 3.92 37.98 45.53 2.64 2 0 2.45-999 ?-999 ?-999 ? C MLY C 42 mTYR^C 44 38.98 46.10 5.51 39.05 46.96 5.01 39.05 45.51 7.92 39.25 44.53 8.61 39.86 45.74 6.63 40.93 46.81 6.83 3 0 4.53-999 ?-999 ?-999 ? O MLY C 42 mALA^C 45 38.11 46.42 8.19 38.09 47.17 7.54 36.31 45.04 9.27 36.07 44.38 10.28 37.20 46.32 9.32 36.33 47.56 9.36 2 0 3.83-999 ?-999 ?-999 ? O MLY C 42 mARG^C 46 35.83 44.69 8.09 36.07 45.32 7.35 35.86 42.23 8.24 35.43 41.32 8.94 35.02 43.48 7.93 34.44 43.42 6.51 2 0 3.94-999 ?-999 ?-999 ? O MLY C 42 mGLU^C 47 37.07 42.20 7.73 37.29 42.99 7.15 38.31 40.99 9.51 38.36 39.89 10.04 37.98 41.10 8.02 39.24 41.22 7.18 2 0 5.35-999 ?-999 ?-999 ? N MLY C 51 mLEU^C 48 38.54 42.11 10.17 38.53 42.94 9.61 37.55 41.57 12.39 37.68 40.84 13.38 38.78 42.08 11.61 39.19 43.46 12.11 3 0 4.35-999 ?-999 ?-999 ? CB MLY C 51 mTRP^C 49 36.36 41.92 11.89 36.41 42.51 11.09 34.90 39.95 12.41 34.50 39.36 13.40 35.10 41.47 12.48 33.90 42.20 11.82 3 0 4.37-999 ?-999 ?-999 ? N MLY C 51 mPHE^C 50 35.16 39.36 11.25 35.31 39.99 10.49 36.20 37.21 12.03 35.89 36.15 12.60 35.21 37.92 11.08 35.57 37.59 9.64 3 0 2.46-999 ?-999 ?-999 ? N MLY C 51 mLEU^C 52 37.22 38.48 14.89 37.63 38.32 13.99 35.51 37.72 16.47 35.42 37.17 17.58 36.61 38.72 16.19 36.07 40.17 16.26 3 0 2.43-999 ?-999 ?-999 ? C MLY C 51 mGLN^C 53 34.67 37.46 15.48 34.84 37.99 14.65 34.18 35.10 15.93 33.65 34.40 16.78 33.62 36.47 15.62 32.74 36.43 14.37 2 0 4.44-999 ?-999 ?-999 ? O MLY C 51 mASP^C 54 35.24 34.71 15.24 35.54 35.36 14.54 36.42 33.33 16.92 36.32 32.30 17.55 35.86 33.41 15.51 37.00 33.13 14.54 2 0 3.79-999 ?-999 ?-999 ? O MLY C 51 mMETC 55 37.01 34.40 17.40 37.09 35.15 16.73 36.40 34.31 19.83 36.58 33.64 20.83 37.51 34.47 18.78 38.21 35.81 18.99 2 0 3.95-999 ?-999 ?-999 ? O MLY C 51 mMETC 56 35.28 34.97 19.58 35.32 35.52 18.74 33.49 33.49 20.44 33.06 33.01 21.50 34.10 34.90 20.43 33.11 36.00 20.04 2 0 6.57-999 ?-999 ?-999 ? O MLY C 51 mASN^C 57 33.49 32.82 19.29 33.78 33.36 18.50 34.03 30.53 20.04 33.56 29.55 20.65 33.10 31.43 19.22 33.03 30.91 17.76 2 0 8.05-999 ?-999 ?-999 ? O MLY C 51 mGLU^C 58 35.32 30.85 20.03 35.53 31.66 19.49 36.37 30.35 22.26 37.04 29.63 22.99 36.33 30.06 20.75 37.74 30.23 20.13 2 0 8.53-999 ?-999 ?-999 ? O MLY C 51 mGLY^C 59 35.67 31.40 22.72 35.17 31.88 21.99 36.39 33.11 24.22 37.59 33.13 24.00 35.63 31.80 24.13-999.99-999.99-999.99 1 0 10.17-999 ?-999 ?-999 ? O MLY C 51 mLEU^C 60 35.68 34.21 24.49 34.70 34.06 24.56 35.56 36.26 25.77 34.33 36.23 25.84 36.32 35.51 24.68 36.35 36.33 23.38 3 0 9.29-999 ?-999 ?-999 ? NZ MLY C 84 mGLY^C 61 36.32 36.93 26.63 37.31 36.85 26.49 35.92 36.97 28.98 35.83 35.74 29.05 35.74 37.70 27.67-999.99-999.99-999.99 1 0 9.36-999 ?-999 ?-999 ? NZ MLY C 84 mTYR^C 62 36.16 37.74 30.02 36.34 38.70 29.81 34.71 37.16 31.88 33.83 37.86 31.39 36.15 37.20 31.36 37.03 38.04 32.26 3 0 8.08-999 ?-999 ?-999 ? O MLY C 81 mASP^C 63 34.49 36.33 32.88 35.28 35.76 33.13 32.82 37.62 34.11 33.53 38.17 34.94 33.20 36.27 33.55 33.20 35.25 34.67 2 0 10.35-999 ?-999 ?-999 ? NZ MLY C 81 mALA^C 64 31.69 38.15 33.65 31.23 37.58 32.97 31.07 39.59 35.63 31.50 40.59 36.19 31.17 39.44 34.10 29.78 39.70 33.45 2 0 9.47-999 ?-999 ?-999 ? C MLY C 113 mVAL^C 65 30.49 38.60 36.31 30.23 37.82 35.75 31.60 38.81 38.48 31.78 39.71 39.30 30.26 38.71 37.76 29.38 37.55 38.30 3 0 8.97-999 ?-999 ?-999 ? C MLY C 113 mGLU^C 66 32.56 37.95 38.14 32.27 37.30 37.43 34.65 39.28 38.55 35.24 39.83 39.49 33.90 37.96 38.76 34.78 36.79 38.26 2 0 7.04-999 ?-999 ?-999 ? NZ MLY C 81 mVAL^C 67 34.62 39.78 37.31 34.13 39.23 36.64 34.65 42.19 37.81 35.40 42.94 38.44 35.25 41.05 36.99 35.15 41.37 35.47 3 0 7.51-999 ?-999 ?-999 ? NZ MLY C 81 mLEU^C 68 33.33 42.33 37.79 32.86 41.62 37.27 32.85 43.35 40.00 33.08 44.35 40.62 32.66 43.43 38.49 31.17 43.46 38.12 3 0 10.19-999 ?-999 ?-999 ? O MLY C 201 mASN^C 69 32.75 42.15 40.58 32.49 41.41 39.96 34.42 42.37 42.37 34.62 42.94 43.44 33.01 41.96 42.00 32.81 40.49 42.40 2 0 9.03-999 ?-999 ?-999 ? NZ MLY C 81 mTHR^C 70 35.40 42.05 41.52 35.09 41.55 40.71 36.97 43.90 41.67 37.74 44.49 42.45 36.79 42.39 41.76 37.74 41.63 40.76 2 0 6.46-999 ?-999 ?-999 ? NZ MLY C 81 mLEU^C 71 36.28 44.54 40.71 35.75 43.93 40.12 35.76 46.71 41.80 36.24 47.76 42.19 36.32 46.00 40.56 35.55 46.44 39.31 3 0 9.40-999 ?-999 ?-999 ? CB MLY C 81 mASP^C 72 34.73 46.12 42.41 34.40 45.29 41.95 35.07 46.46 44.87 35.09 47.32 45.76 34.14 46.63 43.65 32.78 46.01 43.92 2 0 9.25-999 ?-999 ?-999 ? N MLY C 201 mGLU^C 73 35.82 45.35 44.92 35.67 44.76 44.13 38.08 45.81 45.86 38.58 46.41 46.80 36.76 45.06 46.02 37.17 43.57 46.06 2 0 10.18-999 ?-999 ?-999 ? NZ MLY C 81 mASN^C 74 38.65 45.74 44.65 38.04 45.39 43.94 40.29 46.46 42.94 40.75 45.59 42.18 40.04 46.14 44.42 41.01 45.04 44.90 2 0 9.37-999 ?-999 ?-999 ? CD MLY C 81 mPRO^C 75 39.98 47.71 42.53 39.68 48.33 43.26 41.44 47.84 40.47 41.49 47.41 39.32 40.08 48.12 41.12 39.80 49.62 41.15 3 0 8.22-999 ?-999 ?-999 ? CA MLY C 196 mGLU^C 76 42.52 48.05 41.22 42.33 48.38 42.15 44.10 46.35 40.43 44.71 46.00 39.42 43.86 47.82 40.71 44.92 48.34 41.67 2 0 6.75-999 ?-999 ?-999 ? CE MLY C 196 mLEU^C 77 43.62 45.48 41.33 43.22 45.90 42.15 42.90 43.66 39.84 43.34 42.87 39.02 43.71 44.04 41.08 43.26 43.22 42.29 3 0 5.01-999 ?-999 ?-999 ? N MLY C 81 mALA^C 78 41.72 44.23 39.71 41.45 44.81 40.48 41.62 44.46 37.24 41.67 43.71 36.29 40.90 44.03 38.52 39.57 44.77 38.67 2 0 4.55-999 ?-999 ?-999 ? N MLY C 81 mHIS^C 79 42.22 45.66 37.24 42.09 46.19 38.08 44.07 45.07 35.74 44.11 44.57 34.63 42.99 46.13 36.07 43.59 47.56 36.26 3 0 4.53-999 ?-999 ?-999 ? N MLY C 81 mGLN^C 80 44.88 44.69 36.72 44.66 45.12 37.60 45.49 42.36 36.01 46.07 41.78 35.09 45.99 43.72 36.51 46.81 43.52 37.81 2 0 2.43-999 ?-999 ?-999 ? N MLY C 81 mPHE^C 82 42.37 41.48 34.69 43.05 41.57 35.42 41.48 42.36 32.49 40.77 42.19 31.52 41.38 41.36 33.65 40.00 41.48 34.27 3 0 2.40-999 ?-999 ?-999 ? C MLY C 81 mALA^C 83 42.32 43.40 32.58 42.93 43.35 33.38 43.53 44.47 30.69 44.58 43.93 31.06 42.34 44.51 31.60 42.33 45.85 32.32 2 0 2.40-999 ?-999 ?-999 ? N MLY C 84 mVAL^C 85 46.10 47.19 28.42 45.73 46.26 28.48 47.17 48.71 26.93 47.68 47.77 26.37 46.64 48.55 28.34 47.76 48.76 29.39 3 0 2.47-999 ?-999 ?-999 ? C MLY C 84 mVAL^C 86 46.99 49.88 26.34 46.45 50.52 26.90 48.40 51.45 25.10 47.96 52.48 25.58 47.52 50.20 24.99 46.41 50.41 23.94 3 0 5.65-999 ?-999 ?-999 ? C MLY C 84 mGLY^C 87 49.67 51.36 24.73 49.95 50.47 24.37 50.83 52.92 26.31 50.88 52.06 27.20 50.54 52.53 24.86-999.99-999.99-999.99 1 0 7.02-999 ?-999 ?-999 ? O MLY A 196 mVAL^C 88 51.04 54.21 26.54 50.87 54.80 25.75 50.38 55.60 28.37 50.45 56.85 28.28 51.49 54.71 27.83 52.88 55.44 27.69 3 0 6.12-999 ?-999 ?-999 ? O MLY A 196 mSER^C 89 49.35 54.95 28.88 49.45 53.95 28.86 47.54 54.92 30.63 47.93 53.81 30.99 48.17 55.64 29.43 47.11 55.97 28.34 2 0 7.97-999 ?-999 ?-999 ? CB MLY C 196 mASN^C 90 46.60 55.62 31.25 46.44 56.50 30.81 44.48 54.61 32.11 43.74 54.26 33.00 45.88 55.18 32.44 45.77 56.34 33.42 2 0 4.25-999 ?-999 ?-999 ? CB MLY C 196 mTYR^C 91 44.17 54.47 30.82 44.80 54.89 30.18 43.21 52.24 30.47 44.31 51.75 30.23 42.99 53.75 30.40 42.54 54.21 29.01 3 0 4.83-999 ?-999 ?-999 ? N MLY C 196 mARG^C 92 42.14 51.52 30.78 41.31 52.07 30.89 40.99 49.53 30.19 39.88 49.97 30.38 42.16 50.08 30.96 41.98 49.76 32.46 2 0 3.54-999 ?-999 ?-999 ? O MLY C 84 mTYR^C 93 41.25 48.55 29.34 42.20 48.25 29.38 39.86 46.57 28.89 40.71 45.68 28.92 40.24 47.97 28.45 40.77 47.96 27.00 3 0 3.83-999 ?-999 ?-999 ? O MLY C 84 mTYR^C 94 38.57 46.39 29.16 38.03 47.21 28.98 37.06 44.48 28.60 36.41 45.16 27.80 37.98 45.14 29.65 37.11 45.42 30.87 3 0 5.41-999 ?-999 ?-999 ? N MLY C 84 mILE^C 95 37.07 43.15 28.58 37.79 42.73 29.12 35.45 41.38 28.79 36.11 40.58 29.45 36.10 42.38 27.83 36.69 41.74 26.48 3 0 7.96-999 ?-999 ?-999 ? N MLY C 84 mILE^C 96 34.13 41.46 28.89 33.71 42.17 28.32 32.36 39.79 28.98 31.94 40.20 27.91 33.39 40.58 29.77 32.71 41.31 30.94 3 0 10.95-999 ?-999 ?-999 ? O MLY C 81 mGLN^C 97 32.02 38.62 29.50 32.58 38.34 30.28 30.06 37.32 30.14 30.52 37.12 31.27 30.94 37.82 28.98 31.45 36.63 28.14 2 0 11.50-999 ?-999 ?-999 ? O MLY C 113 mGLY^C 98 28.81 37.10 29.84 28.55 37.32 28.90 26.49 36.50 30.31 26.24 36.63 29.13 27.91 36.59 30.82-999.99-999.99-999.99 1 0 8.65-999 ?-999 ?-999 ? O MLY C 113 mVAL^C 99 25.56 36.29 31.23 25.92 36.10 32.15 23.50 37.34 31.86 23.77 37.35 33.05 24.15 36.33 30.93 23.51 34.97 31.06 3 0 6.55-999 ?-999 ?-999 ? O MLY C 113 mGLY^C 100 22.69 38.21 31.31 22.57 38.09 30.32 20.54 39.25 31.88 20.03 38.76 30.88 22.04 39.25 32.09-999.99-999.99-999.99 1 0 3.33-999 ?-999 ?-999 ? O MLY C 113 mGLU^C 101 19.83 39.82 32.84 20.37 40.11 33.64 18.10 41.44 32.30 18.59 42.40 32.92 18.39 40.01 32.72 17.69 39.67 34.06 2 0 4.01-999 ?-999 ?-999 ? O MLY C 113 mILE^C 102 17.30 41.59 31.26 17.03 40.74 30.82 15.99 43.55 31.87 14.99 42.98 32.28 16.88 42.90 30.80 16.13 42.88 29.44 3 0 5.42-999 ?-999 ?-999 ? N MLY C 113 mVAL^C 103 16.41 44.72 32.33 17.27 45.02 31.93 14.93 46.66 32.66 13.85 47.02 33.09 15.69 45.49 33.33 16.66 46.02 34.42 3 0 5.68-999 ?-999 ?-999 ? N MLY C 113 mGLU^C 104 15.52 47.24 31.62 16.42 46.85 31.41 15.41 48.30 29.41 16.61 48.08 29.14 14.93 48.33 30.86 15.33 49.68 31.47 2 0 5.38-999 ?-999 ?-999 ? N MLY C 106 mILE^C 105 14.49 48.54 28.48 13.56 48.61 28.85 14.70 50.19 26.69 13.68 50.85 26.91 14.80 48.70 27.07 13.87 47.85 26.16 3 0 2.43-999 ?-999 ?-999 ? N MLY C 106 mASP^C 107 15.92 53.32 23.53 15.78 53.19 24.51 17.51 53.13 21.61 17.70 52.68 20.47 16.12 53.51 22.07 15.94 54.97 21.67 2 0 2.46-999 ?-999 ?-999 ? C MLY C 106 mASP^C 108 18.47 53.32 22.52 18.11 53.56 23.42 20.58 52.03 23.00 21.78 51.94 23.00 19.89 53.19 22.25 20.62 54.54 22.52 2 0 4.36-999 ?-999 ?-999 ? O MLY C 106 mGLY^C 109 19.82 51.15 23.63 18.84 51.36 23.62 19.50 49.34 25.34 18.33 49.69 25.51 20.38 49.98 24.28-999.99-999.99-999.99 1 0 4.36-999 ?-999 ?-999 ? O MLY C 106 mILE^C 110 20.11 48.41 26.08 21.05 48.24 25.79 20.21 47.87 28.52 21.42 47.86 28.57 19.47 47.71 27.20 19.20 46.18 26.89 3 0 4.88-999 ?-999 ?-999 ? N MLY C 106 mLEU^C 111 19.45 48.07 29.60 18.49 48.26 29.39 19.81 46.57 31.44 18.70 45.98 31.33 19.99 48.00 30.94 19.29 49.01 31.86 3 0 5.79-999 ?-999 ?-999 ? N MLY C 113 mVAL^C 112 20.89 46.01 31.98 21.64 46.65 32.15 21.47 44.40 33.71 22.35 45.12 34.18 20.97 44.60 32.29 21.86 43.88 31.23 3 0 2.41-999 ?-999 ?-999 ? N MLY C 113 mVAL^C 114 23.29 41.67 36.16 22.71 42.49 36.11 24.27 39.98 37.68 24.63 38.83 37.92 24.14 40.47 36.23 25.51 40.83 35.58 3 0 2.47-999 ?-999 ?-999 ? C MLY C 113 mARG^C 115 23.95 40.83 38.64 23.66 41.73 38.31 22.75 40.94 40.75 22.09 41.88 40.31 24.01 40.50 40.04 25.22 41.19 40.67 2 0 4.99-999 ?-999 ?-999 ? C MLY C 113 mGLU^C 116 22.43 40.24 41.84 23.07 39.50 42.03 21.57 41.63 43.71 22.71 41.92 43.92 21.25 40.54 42.68 20.79 39.24 43.39 2 0 5.45-999 ?-999 ?-999 ? CD MLY C 113 mASN^C 117 20.53 42.22 44.32 19.65 41.98 43.92 21.47 44.41 45.16 21.99 45.01 46.08 20.67 43.14 45.47 21.31 42.41 46.69 2 0 5.74-999 ?-999 ?-999 ? N MLY C 119 mARG^C 118 21.55 44.83 43.90 21.09 44.24 43.24 21.26 47.22 43.39 20.08 46.99 43.12 22.27 46.07 43.57 23.13 45.82 42.30 2 0 2.45-999 ?-999 ?-999 ? N MLY C 119 mVAL^C 120 21.33 49.89 41.21 21.50 49.67 42.17 21.56 49.04 38.94 22.35 48.21 39.39 21.08 50.21 39.80 21.84 51.52 39.36 3 0 2.48-999 ?-999 ?-999 ? C MLY C 119 mPRO^C 121 21.06 48.94 37.70 20.35 49.60 37.45 23.12 47.88 36.69 23.74 48.93 36.78 21.59 47.86 36.83 20.86 48.10 35.51 3 0 4.95-999 ?-999 ?-999 ? CA MLY C 113 mASP^C 122 23.72 46.72 36.49 23.08 45.95 36.41 25.70 47.19 35.11 26.77 47.83 35.12 25.17 46.58 36.40 25.59 45.10 36.42 2 0 5.22-999 ?-999 ?-999 ? CA MLY C 113 mLEU^C 123 24.97 46.96 34.01 24.07 46.56 34.19 24.42 47.99 31.83 23.25 47.68 31.89 25.46 47.28 32.68 25.93 45.99 31.97 3 0 6.22-999 ?-999 ?-999 ? N MLY C 113 mPHE^C 124 24.89 48.98 31.07 25.81 49.27 31.33 24.80 49.19 28.67 25.86 49.70 28.32 24.13 49.59 29.98 24.05 51.12 30.11 3 0 7.29-999 ?-999 ?-999 ? NZ MLY C 106 mLEU^C 125 24.18 48.24 27.97 23.32 47.92 28.36 24.09 48.58 25.61 22.93 48.35 25.23 24.71 47.74 26.74 24.40 46.24 26.60 3 0 9.11-999 ?-999 ?-999 ? CD MLY C 106 mSER^C 126 24.88 49.51 25.06 25.84 49.42 25.32 25.01 50.66 22.78 26.05 50.09 22.53 24.36 50.58 24.17 24.54 51.95 24.84 2 0 7.98-999 ?-999 ?-999 ? CB MLY C 106 mASN^C 127 24.39 51.45 21.92 23.56 51.86 22.31 25.70 52.95 20.37 26.00 53.38 19.23 24.86 51.69 20.52 23.71 51.68 19.50 2 0 4.54-999 ?-999 ?-999 ? CG AMLY C 164 mHIS^C 128 26.14 53.48 21.52 25.77 53.01 22.33 28.43 54.04 21.46 29.16 53.85 22.43 27.05 54.62 21.63 26.88 55.35 22.98 3 0 5.86-999 ?-999 ?-999 ? NZ AMLY C 164 mILE^C 129 28.78 53.68 20.23 28.11 53.93 19.53 30.98 53.99 19.26 30.83 54.30 18.04 30.05 52.99 19.96 29.85 51.66 19.17 3 0 4.77-999 ?-999 ?-999 ? CG BMLY C 164 mPHE^C 130 31.91 54.50 20.07 31.84 54.19 21.02 34.33 54.99 20.11 34.49 54.24 21.09 32.93 55.43 19.62 32.60 56.88 20.11 3 0 7.17-999 ?-999 ?-999 ? CD BMLY C 164 mGLY^C 131 35.34 55.44 19.39 35.08 55.89 18.54 37.31 53.90 19.56 36.85 53.14 18.69 36.71 55.27 19.82-999.99-999.99-999.99 1 0 9.85-999 ?-999 ?-999 ? N MLY C 161 mASN^C 132 38.35 53.60 20.34 38.47 54.22 21.11 39.00 51.35 21.06 39.79 50.40 21.11 39.22 52.47 20.08 40.71 52.90 20.13 2 0 9.48-999 ?-999 ?-999 ? CA MLY C 142 mGLY^C 133 37.90 51.42 21.81 37.32 52.22 21.63 37.61 48.97 22.27 38.14 48.10 22.94 37.57 50.40 22.79-999.99-999.99-999.99 1 0 9.37-999 ?-999 ?-999 ? O MLY C 84 mILE^C 134 37.07 48.71 21.09 36.73 49.51 20.60 38.40 46.83 20.25 38.80 45.75 20.69 37.01 47.35 20.59 36.04 47.21 19.35 3 0 9.78-999 ?-999 ?-999 ? CD MLY C 84 mVAL^C 135 39.13 47.61 19.45 38.70 48.48 19.19 41.40 47.10 20.18 42.22 46.22 20.22 40.44 47.17 19.01 41.06 48.04 17.84 3 0 6.57-999 ?-999 ?-999 ? N MLY C 142 mASN^C 136 41.28 48.02 21.14 40.54 48.67 21.01 41.89 46.94 23.32 42.81 46.37 23.92 42.19 48.03 22.29 42.18 49.38 23.00 2 0 6.12-999 ?-999 ?-999 ? CB MLY C 84 mALA^C 137 40.62 46.66 23.52 40.00 47.24 22.99 40.46 44.22 23.91 40.75 43.28 24.68 40.18 45.62 24.43 38.70 45.78 24.70 2 0 4.90-999 ?-999 ?-999 ? CD MLY C 84 mTHR^C 138 40.35 44.06 22.59 40.17 44.90 22.08 41.89 42.48 21.48 42.27 41.32 21.33 40.48 42.75 22.00 39.48 42.58 20.85 2 0 4.55-999 ?-999 ?-999 ? NZ MLY C 84 mGLY^C 139 42.65 43.54 21.19 42.25 44.43 21.43 43.97 42.99 19.13 45.02 42.63 18.60 43.96 43.41 20.59-999.99-999.99-999.99 1 0 4.53-999 ?-999 ?-999 ? NZ MLY C 84 mILE^C 140 42.83 43.08 18.44 42.06 43.46 18.96 43.48 43.56 16.04 43.89 43.12 14.96 42.78 42.61 17.03 41.38 42.35 16.48 3 0 5.23-999 ?-999 ?-999 ? CD MLY C 51 mALA^C 141 43.59 44.85 16.37 43.12 45.10 17.22 45.07 46.77 16.39 44.59 47.15 17.45 44.34 45.78 15.53 43.42 46.52 14.59 2 0 2.41-999 ?-999 ?-999 ? N MLY C 142 mMETC 143 47.79 50.41 16.17 47.46 49.66 16.74 49.49 51.15 14.47 49.56 51.56 13.32 48.28 51.51 15.33 48.60 52.71 16.24 2 0 2.44-999 ?-999 ?-999 ? C MLY C 142 mGLU^C 144 50.39 50.34 15.04 50.15 50.10 15.99 51.31 48.96 13.17 52.16 48.78 12.34 51.59 49.85 14.37 52.46 49.16 15.42 2 0 4.13-999 ?-999 ?-999 ? O MLY C 142 mASP^C 145 50.10 48.46 13.05 49.50 48.68 13.81 49.46 48.47 10.63 49.36 47.88 9.55 49.68 47.65 11.90 48.37 46.91 12.25 2 0 3.59-999 ?-999 ?-999 ? O MLY C 142 mPHE^C 146 49.38 49.80 10.75 49.64 50.12 11.67 50.09 51.68 9.26 50.92 52.06 10.07 48.97 50.70 9.66 47.74 51.48 10.06 3 0 5.34-999 ?-999 ?-999 ? O MLY C 142 mASP^C 147 50.10 52.09 8.00 49.37 51.70 7.43 50.68 54.46 7.89 51.53 55.32 8.01 51.09 53.03 7.53 51.34 52.87 6.01 2 0 8.81-999 ?-999 ?-999 ? O MLY C 142 mARG^C 148 49.39 54.71 8.02 48.79 53.91 7.90 47.93 56.03 9.48 47.22 55.06 9.67 48.92 56.06 8.32 48.26 56.62 7.05 2 0 9.52-999 ?-999 ?-999 ? O MLY C 142 mILE^C 149 47.94 57.07 10.30 48.61 57.77 10.06 45.55 57.17 10.93 44.69 56.55 11.53 47.02 57.15 11.43 47.42 58.35 12.38 3 0 8.78-999 ?-999 ?-999 ? O MLY C 142 mILE^C 150 45.29 57.83 9.81 46.08 58.27 9.39 43.40 56.49 8.89 42.22 56.23 9.01 43.93 57.90 9.28 43.82 58.88 8.07 3 0 10.98-999 ?-999 ?-999 ? O MLY C 142 mASP^C 151 44.30 55.61 8.44 45.22 55.97 8.34 43.44 53.46 9.39 42.45 52.71 9.35 43.91 54.22 8.13 45.06 53.45 7.44 2 0 8.71-999 ?-999 ?-999 ? N MLY C 42 mPHE^C 152 44.16 53.63 10.49 44.99 54.17 10.34 42.40 53.63 12.22 41.49 52.87 12.53 43.77 53.06 11.78 44.89 53.28 12.79 3 0 6.23-999 ?-999 ?-999 ? O MLY C 142 mASN^C 153 42.25 54.96 12.22 43.06 55.45 11.91 39.83 55.18 11.71 38.78 54.78 12.24 41.03 55.62 12.61 41.26 57.17 12.55 2 0 9.54-999 ?-999 ?-999 ? O MLY C 142 mLEU^C 154 39.97 55.20 10.39 40.86 55.50 10.06 38.48 53.32 9.74 37.32 52.99 9.70 38.84 54.79 9.53 39.15 55.04 8.06 3 0 6.94-999 ?-999 ?-999 ? N MLY C 42 mTHR^C 155 39.48 52.46 9.94 40.39 52.85 9.89 38.45 50.86 11.51 37.45 50.12 11.55 39.24 51.05 10.22 40.56 50.23 10.33 2 0 5.74-999 ?-999 ?-999 ? N MLY C 42 mALA^C 156 38.87 51.56 12.56 39.71 52.09 12.39 36.69 52.02 13.67 35.77 51.41 14.19 38.13 51.53 13.84 38.89 52.30 14.97 2 0 7.31-999 ?-999 ?-999 ? N MLY C 161 mTHR^C 157 36.53 53.13 12.94 37.39 53.52 12.62 34.31 52.74 11.89 33.17 52.53 12.28 35.22 53.72 12.63 35.42 55.03 11.88 2 0 5.24-999 ?-999 ?-999 ? N MLY C 161 mGLU^C 158 34.83 52.10 10.85 35.77 52.36 10.64 33.69 49.86 10.99 32.58 49.34 10.88 34.05 51.08 10.11 34.76 50.60 8.86 2 0 4.30-999 ?-999 ?-999 ? CB MLY C 161 mLEU^C 159 34.62 49.40 11.82 35.51 49.86 11.78 33.22 48.68 13.75 32.30 47.90 13.99 34.32 48.30 12.73 35.60 47.79 13.40 3 0 4.31-999 ?-999 ?-999 ? N MLY C 161 mASN^C 160 33.31 49.88 14.31 34.14 50.38 14.06 30.90 50.44 14.50 29.87 50.13 15.12 32.27 50.41 15.19 32.67 51.82 15.70 2 0 2.44-999 ?-999 ?-999 ? N MLY C 161 mILE^C 162 29.90 48.45 12.10 30.22 49.39 12.17 28.75 46.63 13.27 27.64 46.12 13.26 29.44 47.06 11.98 30.57 46.03 11.61 3 0 2.46-999 ?-999 ?-999 ? C MLY C 161 mVAL^C 163 29.39 46.93 14.40 30.23 47.44 14.28 27.57 47.31 16.02 26.58 46.71 16.42 28.86 46.53 15.70 29.95 46.68 16.76 3 0 2.47-999 ?-999 ?-999 ? N MLY C 164 mGLU^C 165 25.34 48.57 14.04 26.09 48.81 14.65 23.90 46.74 13.23 22.74 46.38 13.36 24.25 48.22 13.15 24.58 48.69 11.71 2 0 2.45-999 ?-999 ?-999 ? C MLY C 164 mGLU^C 166 24.91 45.87 13.20 25.81 46.28 13.30 24.70 43.63 14.31 24.41 42.43 14.27 24.68 44.44 13.02 25.71 43.89 12.03 2 0 4.99-999 ?-999 ?-999 ? C MLY C 164 mVAL^C 167 25.06 44.27 15.44 25.44 45.19 15.31 23.82 44.41 17.52 22.78 43.83 17.86 24.90 43.67 16.74 26.22 43.59 17.57 3 0 5.16-999 ?-999 ?-999 ? O MLY C 164 mVAL^C 168 24.03 45.69 17.79 24.81 46.09 17.32 21.78 46.76 18.12 20.74 46.36 18.65 23.15 46.40 18.72 23.83 47.68 19.25 3 0 3.74-999 ?-999 ?-999 ? O MLY C 164 mASN^C 169 21.78 47.53 17.04 22.69 47.73 16.67 19.67 46.89 15.95 18.47 46.86 16.12 20.53 48.03 16.45 20.79 49.01 15.30 2 0 3.68-999 ?-999 ?-999 ? O MLY C 164 mSER^C 170 20.34 45.93 15.35 21.31 46.15 15.20 19.01 43.95 16.10 17.90 43.47 15.94 19.75 44.68 14.95 20.91 43.83 14.43 2 0 4.48-999 ?-999 ?-999 ? CB MLY C 173 mPHE^C 171 19.62 43.86 17.25 20.53 44.29 17.24 17.86 43.98 18.97 16.84 43.40 19.33 19.04 43.22 18.43 20.11 43.09 19.51 3 0 4.22-999 ?-999 ?-999 ? N MLY C 173 mLEU^C 172 17.98 45.30 19.03 18.87 45.64 18.72 15.69 46.02 18.58 14.55 46.00 19.04 16.90 46.16 19.49 17.35 47.62 19.59 3 0 2.42-999 ?-999 ?-999 ? N MLY C 173 mGLN^C 174 14.98 43.24 16.78 15.38 44.13 16.59 13.58 41.92 18.36 12.58 41.26 18.45 14.40 41.93 17.06 15.48 40.84 17.18 2 0 2.44-999 ?-999 ?-999 ? C MLY C 173 mLEU^C 175 13.99 42.67 19.36 14.88 43.10 19.21 11.77 43.41 20.25 10.76 42.90 20.75 13.16 42.83 20.58 13.87 43.66 21.61 3 0 4.30-999 ?-999 ?-999 ? N MLY C 177 mSER^C 176 11.73 44.42 19.39 12.62 44.66 19.02 9.55 44.18 18.22 8.35 44.38 18.20 10.50 45.10 19.02 10.82 46.38 18.22 2 0 2.44-999 ?-999 ?-999 ? N MLY C 177 mGLY^C 178 9.24 41.01 18.97 9.56 41.72 18.34 9.84 39.04 20.42 9.50 38.13 21.16 8.79 39.98 19.89-999.99-999.99-999.99 1 0 2.44-999 ?-999 ?-999 ? C MLY C 177 mALA^C 179 11.12 39.24 20.08 11.27 40.07 19.53 12.38 38.27 22.01 12.80 37.28 22.57 12.19 38.31 20.50 13.55 38.65 19.85 2 0 5.09-999 ?-999 ?-999 ? C MLY C 177 mGLY^C 180 12.07 39.37 22.67 11.75 40.13 22.11 11.73 40.75 24.67 11.35 41.65 23.93 12.21 39.43 24.11-999.99-999.99-999.99 1 0 7.39-999 ?-999 ?-999 ? C MLY C 177 mSER^C 181 11.76 40.87 25.99 12.09 40.05 26.47 12.00 42.23 28.02 12.89 41.48 28.34 11.32 42.08 26.67 9.78 42.21 26.79 2 0 8.90-999 ?-999 ?-999 ? MG MG C 4 mVAL^C 182 11.58 43.22 28.80 10.94 43.85 28.36 11.78 42.02 30.87 10.74 41.41 30.71 12.03 43.36 30.18 11.32 44.55 30.93 3 0 9.20-999 ?-999 ?-999 ? N MLY C 106 mGLY^C 183 12.80 41.53 31.56 13.60 42.12 31.61 13.36 39.11 31.44 13.64 38.09 32.04 12.73 40.24 32.19-999.99-999.99-999.99 1 0 7.74-999 ?-999 ?-999 ? CE MLY C 113 mSER^C 184 13.60 39.27 30.14 13.29 40.15 29.77 15.74 38.15 29.70 16.32 39.10 30.13 14.28 38.24 29.35 14.20 38.49 27.84 2 0 9.59-999 ?-999 ?-999 ? O MLY C 113 mLEU^C 185 16.32 36.99 29.46 15.70 36.29 29.13 18.50 36.88 28.33 18.05 36.39 27.28 17.74 36.75 29.66 17.91 35.38 30.23 3 0 7.72-999 ?-999 ?-999 ? O MLY C 113 mVAL^C 186 19.63 37.58 28.39 19.86 37.90 29.31 21.91 37.40 27.49 22.54 37.89 28.42 20.47 37.86 27.23 20.53 39.37 26.87 3 0 8.39-999 ?-999 ?-999 ? O MLY C 113 mARG^C 187 22.43 36.49 26.67 21.75 36.02 26.10 24.57 37.37 25.96 24.09 37.87 24.95 23.88 36.20 26.63 24.20 34.97 25.78 2 0 9.82-999 ?-999 ?-999 ? O MLY C 113 mPHE^C 188 25.68 37.82 26.53 25.94 37.33 27.37 27.96 38.73 26.07 28.47 38.00 26.92 26.44 38.92 25.98 26.02 40.24 26.68 3 0 10.42-999 ?-999 ?-999 ? O MLY C 113 mILE^C 189 28.67 39.40 25.17 28.10 39.69 24.40 30.17 41.19 25.04 29.54 41.67 24.13 30.10 39.68 25.25 30.93 38.94 24.15 3 0 13.00-999 ?-999 ?-999 ? O MLY C 113 mALA^C 190 30.85 41.92 25.93 31.33 41.38 26.62 32.25 43.92 26.33 33.03 43.26 27.01 30.88 43.37 25.89 29.73 43.98 26.72 2 0 11.85-999 ?-999 ?-999 ? N MLY C 164 mVAL^C 191 32.52 45.12 25.88 31.75 45.52 25.37 33.48 47.08 26.85 32.49 47.73 26.58 33.78 45.82 26.09 34.37 46.20 24.71 3 0 10.22-999 ?-999 ?-999 ? N MLY C 84 mPHE^C 192 34.32 47.43 27.81 34.98 46.73 28.06 35.69 49.24 28.81 36.63 48.46 28.88 34.28 48.74 28.43 33.32 48.74 29.63 3 0 9.81-999 ?-999 ?-999 ? O MLY C 84 mTHR^C 193 35.80 50.55 28.99 34.92 51.03 28.93 36.88 51.99 30.56 35.90 52.68 30.79 37.03 51.25 29.23 37.28 52.33 28.12 2 0 7.81-999 ?-999 ?-999 ? O MLY C 84 mLEU^C 194 37.87 51.83 31.42 38.56 51.16 31.15 39.20 53.42 32.68 40.18 53.06 32.12 37.94 52.58 32.65 37.94 51.62 33.87 3 0 5.26-999 ?-999 ?-999 ? N MLY C 196 mLEU^C 195 39.15 54.54 33.38 38.24 54.79 33.71 40.85 54.89 34.99 40.08 54.81 35.94 40.33 55.33 33.64 39.99 56.83 33.62 3 0 2.43-999 ?-999 ?-999 ? N MLY C 196 mASP^C 197 42.09 54.94 38.55 42.32 54.35 37.77 40.42 56.59 39.57 40.10 57.40 40.42 41.76 55.81 39.69 42.92 56.72 40.12 2 0 2.48-999 ?-999 ?-999 ? C MLY C 196 mGLU^C 198 39.64 56.33 38.53 40.04 55.73 37.84 37.37 55.97 39.27 37.51 54.74 39.28 38.31 56.88 38.45 37.87 57.00 37.00 2 0 4.60-999 ?-999 ?-999 ? C MLY C 196 mGLU^C 199 36.45 56.58 40.02 36.48 57.58 40.00 34.60 55.03 39.83 34.22 55.55 38.79 35.48 55.79 40.79 34.65 56.66 41.76 2 0 5.16-999 ?-999 ?-999 ? N MLY C 201 mILE^C 200 34.33 53.77 40.16 34.81 53.45 40.97 31.96 53.47 39.63 31.51 53.60 40.78 33.39 52.96 39.38 33.44 51.47 39.79 3 0 2.42-999 ?-999 ?-999 ? N MLY C 201 mTYR^C 202 27.95 52.91 38.38 28.61 53.52 38.83 25.81 52.87 37.27 25.50 53.91 37.86 27.01 52.04 37.75 26.61 50.92 38.70 3 0 2.43-999 ?-999 ?-999 ? C MLY C 201 mPRO^C 203 25.14 52.42 36.20 24.31 52.96 36.03 26.80 51.54 34.53 27.02 52.63 34.06 25.53 51.29 35.35 24.32 51.11 34.42 3 0 4.44-999 ?-999 ?-999 ? O MLY C 201 mILE^C 204 27.61 50.52 34.35 27.37 49.69 34.86 28.26 50.52 32.02 27.56 49.59 31.65 28.75 50.62 33.47 29.85 49.57 33.79 3 0 4.02-999 ?-999 ?-999 ? O MLY C 201 mGLU^C 205 28.59 51.52 31.20 29.11 52.26 31.63 29.24 50.71 29.05 30.42 50.94 29.17 28.21 51.51 29.80 28.11 52.90 29.21 2 0 7.14-999 ?-999 ?-999 ? O MLY C 201 mALA^C 206 28.77 49.74 28.28 27.78 49.72 28.19 29.16 48.66 26.18 27.97 48.84 25.90 29.64 48.80 27.63 29.62 47.45 28.38 2 0 9.96-999 ?-999 ?-999 ? O MLY C 201 mILE^C 207 30.08 48.34 25.29 30.99 48.28 25.71 29.64 46.61 23.68 30.60 45.84 23.83 29.85 48.10 23.87 31.12 48.49 23.02 3 0 8.42-999 ?-999 ?-999 ? N MLY C 164 mPRO^C 208 28.43 46.20 23.29 27.73 46.90 23.15 28.69 44.30 21.73 28.43 44.92 20.68 28.18 44.80 23.09 26.66 44.69 23.21 3 0 8.26-999 ?-999 ?-999 ? N MLY C 164 mLEU^C 209 29.45 43.19 21.78 29.62 42.86 22.71 29.12 41.31 20.25 29.19 40.78 19.12 29.98 42.53 20.61 31.42 42.08 20.87 3 0 8.13-999 ?-999 ?-999 ? N MLY C 164 mTYR^C 210 28.34 40.87 21.23 28.38 41.41 22.07 26.28 39.90 22.01 26.41 40.27 23.16 27.50 39.72 21.10 28.28 38.45 21.47 3 0 10.36-999 ?-999 ?-999 ? N MLY C 164 mLEU^C 211 25.10 39.62 21.46 25.16 39.29 20.52 22.84 38.80 21.64 22.48 38.90 20.50 23.84 39.80 22.16 23.27 41.18 21.91 3 0 10.88-999 ?-999 ?-999 ? O MLY C 164 mGLU^C 212 22.38 37.87 22.47 22.80 37.87 23.37 20.45 36.58 23.24 20.92 36.40 24.35 21.34 36.92 22.06 21.88 35.62 21.46 2 0 11.48-999 ?-999 ?-999 ? N MLY C 173 mILE^C 213 19.16 36.46 22.96 18.92 36.69 22.02 18.51 34.58 24.33 18.73 33.76 23.45 18.21 36.01 23.96 16.75 36.11 23.42 3 0 11.83-999 ?-999 ?-999 ? C MLY C 173 mGLN^C 214 18.53 34.28 25.63 18.56 35.08 26.22 17.05 32.44 26.22 16.26 33.06 26.95 18.51 32.88 26.10 19.21 32.70 27.47 2 0 12.29-999 ?-999 ?-999 ? O MLY C 113 mPHE^D 39 25.90 27.83 9.86 25.44 27.48 10.69 26.10 29.76 8.32 24.90 30.05 8.33 26.58 28.34 8.63 26.32 27.42 7.42 3 0 7.84-999 ?-999 ?-999 ? N MLY D 42 mASP^D 40 27.06 30.65 8.06 27.98 30.27 8.09 27.03 32.36 6.30 28.17 32.53 5.91 26.75 32.05 7.77 27.50 33.03 8.66 2 0 4.41-999 ?-999 ?-999 ? N MLY D 42 mPRO^D 41 25.97 32.42 5.49 25.08 32.30 5.92 26.52 34.11 3.74 27.17 34.36 2.75 26.17 32.66 4.05 24.83 32.23 3.42 3 0 2.44-999 ?-999 ?-999 ? N MLY D 42 mARG^D 43 28.44 36.19 5.66 27.45 36.19 5.51 30.63 35.48 4.76 31.61 35.99 4.23 29.88 36.21 5.88 30.20 35.55 7.23 2 0 2.44-999 ?-999 ?-999 ? C MLY D 42 mTYR^D 44 30.19 34.28 4.42 29.37 33.99 4.91 30.92 34.23 2.07 31.95 34.27 1.43 30.87 33.48 3.40 30.19 32.12 3.20 3 0 4.46-999 ?-999 ?-999 ? O MLY D 42 mALA^D 45 29.80 34.83 1.69 29.03 34.70 2.32 30.66 36.83 0.46 31.17 37.21 -0.58 29.74 35.61 0.45 28.29 36.05 0.14 2 0 3.83-999 ?-999 ?-999 ? O MLY D 42 mARG^D 46 30.83 37.48 1.61 30.26 37.13 2.35 33.20 38.20 1.52 34.01 38.92 0.92 31.76 38.61 1.73 31.78 39.17 3.13 2 0 4.02-999 ?-999 ?-999 ? O MLY D 42 mGLU^D 47 33.54 37.07 2.14 32.82 36.64 2.67 35.18 36.14 0.60 36.28 36.36 0.12 34.87 36.53 2.04 34.99 35.31 2.96 2 0 5.29-999 ?-999 ?-999 ? N MLY D 51 mLEU^D 48 34.22 35.54 -0.07 33.41 35.34 0.47 34.54 36.50 -2.34 35.29 36.51 -3.31 34.37 35.22 -1.50 33.17 34.41 -1.99 3 0 4.29-999 ?-999 ?-999 ? CB MLY D 51 mTRP^D 49 33.83 37.56 -1.96 33.24 37.40 -1.17 35.35 39.53 -2.52 35.95 39.99 -3.49 33.94 38.86 -2.66 32.87 39.79 -2.11 3 0 4.34-999 ?-999 ?-999 ? N MLY D 51 mPHE^D 50 35.87 39.53 -1.30 35.23 39.26 -0.57 38.26 39.10 -1.90 39.17 39.67 -2.48 37.25 39.92 -1.06 37.59 39.75 0.42 3 0 2.46-999 ?-999 ?-999 ? N MLY D 51 mLEU^D 52 37.62 37.52 -4.74 37.81 37.26 -3.79 37.91 39.27 -6.47 38.46 39.46 -7.54 37.33 37.90 -6.11 35.82 37.84 -6.32 3 0 2.44-999 ?-999 ?-999 ? C MLY D 51 mGLN^D 53 37.79 40.23 -5.57 37.26 39.98 -4.75 39.92 41.40 -5.95 40.53 42.15 -6.71 38.40 41.52 -5.79 38.08 42.47 -4.64 2 0 4.48-999 ?-999 ?-999 ? O MLY D 51 mASP^D 54 40.54 40.51 -5.19 39.94 40.03 -4.55 42.36 39.69 -6.65 43.38 40.08 -7.21 41.98 40.26 -5.30 42.42 39.32 -4.18 2 0 3.63-999 ?-999 ?-999 ? O MLY D 51 mMETD 55 41.56 38.76 -7.15 40.82 38.50 -6.53 41.61 39.24 -9.58 42.35 39.24 -10.55 41.75 38.19 -8.48 40.72 37.09 -8.76 2 0 4.05-999 ?-999 ?-999 ? O MLY D 51 mMETD 56 40.65 40.13 -9.44 40.07 39.99 -8.63 41.65 42.12 -10.41 42.08 42.58 -11.48 40.46 41.20 -10.38 39.21 42.00 -10.02 2 0 6.63-999 ?-999 ?-999 ? O MLY D 51 mASN^D 57 42.19 42.43 -9.25 41.66 42.12 -8.45 44.60 42.42 -9.88 45.48 43.07 -10.44 43.45 43.16 -9.18 43.89 43.39 -7.72 2 0 8.01-999 ?-999 ?-999 ? O MLY D 51 mGLU^D 58 44.58 41.07 -9.78 43.80 40.74 -9.24 45.55 40.26 -11.91 46.58 40.13 -12.58 45.58 40.17 -10.39 45.33 38.68 -10.00 2 0 5.39-999 ?-999 ?-999 ? NZ MLY B 173 mGLY^D 59 44.35 40.50 -12.44 43.67 40.78 -11.77 43.10 39.22 -13.95 43.45 38.08 -13.62 44.07 40.37 -13.86-999.99-999.99-999.99 1 0 4.63-999 ?-999 ?-999 ? CE MLY B 177 mLEU^D 60 41.86 39.52 -14.30 41.73 40.49 -14.50 40.01 39.03 -15.53 39.74 40.21 -15.64 40.81 38.54 -14.40 39.90 38.49 -13.13 3 0 4.23-999 ?-999 ?-999 ? CH1 MLY B 177 mGLY^D 61 39.72 38.12 -16.42 40.08 37.21 -16.20 39.89 38.47 -18.80 41.04 38.92 -18.73 38.97 38.41 -17.60-999.99-999.99-999.99 1 0 4.75-999 ?-999 ?-999 ? CH2 MLY B 177 mTYR^D 62 39.36 37.97 -19.89 38.48 37.52 -19.75 39.58 39.37 -21.82 38.53 39.92 -21.51 40.03 38.08 -21.18 39.69 36.89 -22.09 3 0 4.33-999 ?-999 ?-999 ? CH2 MLY B 177 mASP^D 63 40.41 39.85 -22.74 41.25 39.33 -22.84 38.75 40.94 -24.23 38.56 40.05 -25.08 40.10 41.04 -23.51 41.19 41.23 -24.53 2 0 4.56-999 ?-999 ?-999 ? O MLY B 177 mALA^D 64 37.83 41.85 -23.89 38.16 42.53 -23.23 36.38 41.81 -25.99 35.63 41.01 -26.53 36.46 41.85 -24.45 35.63 43.02 -23.88 2 0 8.09-999 ?-999 ?-999 ? O MLY B 177 mVAL^D 65 37.16 42.66 -26.68 37.74 43.23 -26.11 37.58 41.37 -28.76 36.89 40.82 -29.62 37.13 42.72 -28.15 37.94 43.95 -28.74 3 0 9.01-999 ?-999 ?-999 ? C MLY D 113 mGLU^D 66 38.70 40.81 -28.29 39.17 41.36 -27.60 38.09 38.44 -28.61 37.79 37.72 -29.56 39.17 39.50 -28.76 40.37 39.01 -27.94 2 0 8.31-999 ?-999 ?-999 ? CE MLY D 81 mVAL^D 67 37.53 38.33 -27.40 37.85 39.01 -26.74 35.32 37.41 -27.99 34.94 36.43 -28.63 36.55 37.30 -27.08 36.17 37.34 -25.57 3 0 7.93-999 ?-999 ?-999 ? CB MLY D 81 mLEU^D 68 34.75 38.62 -28.08 35.18 39.32 -27.52 33.87 38.62 -30.45 33.06 37.99 -31.14 33.59 38.85 -28.94 33.04 40.26 -28.71 3 0 10.14-999 ?-999 ?-999 ? O MLY D 201 mASN^D 69 35.01 39.09 -30.94 35.52 39.66 -30.30 35.58 37.28 -32.58 35.19 36.80 -33.63 35.44 38.78 -32.33 36.74 39.50 -32.70 2 0 10.54-999 ?-999 ?-999 ? CD MLY D 81 mTHR^D 70 36.13 36.55 -31.62 36.45 37.08 -30.83 34.88 34.40 -31.69 34.67 33.44 -32.42 36.23 35.10 -31.73 37.14 34.54 -30.66 2 0 7.49-999 ?-999 ?-999 ? CD MLY D 81 mLEU^D 71 33.96 34.88 -30.85 34.29 35.61 -30.25 31.88 34.57 -32.15 31.09 33.73 -32.56 32.60 34.35 -30.82 31.78 34.97 -29.68 3 0 9.47-999 ?-999 ?-999 ? CB MLY D 81 mASP^D 72 32.16 35.69 -32.81 32.81 36.29 -32.34 32.13 35.13 -35.24 31.40 34.74 -36.12 31.56 35.99 -34.12 31.70 37.47 -34.43 2 0 9.37-999 ?-999 ?-999 ? N MLY D 201 mGLU^D 73 33.43 34.84 -35.18 33.90 35.23 -34.39 33.89 32.53 -35.96 33.66 31.79 -36.92 34.08 34.02 -36.20 35.58 34.35 -36.32 2 0 11.26-999 ?-999 ?-999 ? CD MLY D 81 mASN^D 74 33.96 32.10 -34.71 33.86 32.81 -34.01 33.78 30.39 -32.92 34.65 30.23 -32.06 34.17 30.70 -34.38 35.69 30.45 -34.60 2 0 9.61-999 ?-999 ?-999 ? CB MLY D 81 mPRO^D 75 32.48 30.27 -32.65 31.89 30.29 -33.46 32.60 28.96 -30.48 32.84 29.09 -29.26 31.97 30.12 -31.27 30.47 29.86 -31.50 3 0 8.54-999 ?-999 ?-999 ? CA MLY D 196 mGLU^D 76 32.83 27.83 -31.16 32.52 27.86 -32.11 34.94 26.90 -30.16 35.37 26.46 -29.10 33.48 26.66 -30.55 33.40 25.45 -31.50 2 0 7.26-999 ?-999 ?-999 ? N MLY D 81 mLEU^D 77 35.67 27.61 -31.01 35.23 27.79 -31.89 36.98 29.06 -29.48 37.81 28.98 -28.58 37.02 28.08 -30.66 37.74 28.75 -31.85 3 0 5.03-999 ?-999 ?-999 ? N MLY D 81 mALA^D 78 36.02 29.99 -29.47 35.46 30.02 -30.29 35.57 30.05 -27.01 36.20 30.30 -25.99 35.83 30.87 -28.30 34.71 31.91 -28.55 2 0 4.53-999 ?-999 ?-999 ? N MLY D 81 mHIS^D 79 34.64 29.08 -27.05 34.19 28.96 -27.94 35.65 27.63 -25.36 35.99 27.72 -24.18 34.35 28.29 -25.85 33.26 27.20 -26.10 3 0 4.51-999 ?-999 ?-999 ? N MLY D 81 mGLN^D 80 36.37 27.00 -26.28 35.99 27.03 -27.20 38.73 27.23 -25.40 39.43 26.89 -24.46 37.63 26.31 -25.94 38.13 25.51 -27.15 2 0 2.44-999 ?-999 ?-999 ? N MLY D 81 mPHE^D 82 38.38 30.59 -24.23 38.62 29.89 -24.90 37.02 31.23 -22.16 36.86 31.96 -21.20 38.03 31.62 -23.25 37.46 32.83 -24.00 3 0 2.44-999 ?-999 ?-999 ? C MLY D 81 mALA^D 83 36.32 30.11 -22.32 36.64 29.52 -23.06 35.51 28.70 -20.44 36.35 27.86 -20.69 35.18 29.78 -21.46 34.03 29.30 -22.32 2 0 2.42-999 ?-999 ?-999 ? N MLY D 84 mVAL^D 85 33.70 25.59 -18.00 34.44 26.25 -18.03 32.52 24.16 -16.51 33.54 24.06 -15.81 32.61 24.62 -17.96 32.90 23.43 -18.93 3 0 2.46-999 ?-999 ?-999 ? C MLY D 84 mVAL^D 86 31.31 23.92 -16.02 30.57 24.12 -16.65 30.29 22.18 -14.64 29.29 22.11 -15.34 31.15 23.42 -14.65 30.61 24.49 -13.66 3 0 5.62-999 ?-999 ?-999 ? C MLY D 84 mGLY^D 87 30.70 21.22 -13.83 31.48 21.46 -13.25 29.68 19.50 -15.21 30.51 19.55 -16.14 30.06 19.92 -13.80-999.99-999.99-999.99 1 0 9.02-999 ?-999 ?-999 ? C MLY D 84 mVAL^D 88 28.40 19.18 -15.37 27.83 19.37 -14.57 26.73 19.47 -17.17 25.66 18.98 -17.47 27.87 18.60 -16.59 27.37 17.15 -16.30 3 0 9.34-999 ?-999 ?-999 ? NZ MLY D 196 mSER^D 89 26.98 20.76 -17.32 27.90 21.02 -17.04 26.19 21.99 -19.33 27.24 21.70 -19.88 25.98 21.71 -17.84 26.04 23.02 -17.03 2 0 7.84-999 ?-999 ?-999 ? CD MLY D 196 mASN^D 90 25.17 22.58 -19.96 24.35 22.68 -19.40 25.70 24.45 -21.48 25.84 24.93 -22.59 25.26 23.03 -21.35 23.90 22.93 -22.06 2 0 4.72-999 ?-999 ?-999 ? CG MLY D 196 mTYR^D 91 25.87 25.14 -20.34 25.68 24.62 -19.51 27.81 26.67 -20.37 28.53 25.83 -19.85 26.29 26.54 -20.35 25.75 27.28 -19.12 3 0 4.93-999 ?-999 ?-999 ? N MLY D 196 mARG^D 92 28.25 27.76 -20.98 27.50 28.31 -21.35 29.79 29.53 -20.46 29.00 30.42 -20.78 29.67 28.16 -21.10 30.07 28.17 -22.57 2 0 3.75-999 ?-999 ?-999 ? O MLY D 84 mTYR^D 93 30.74 29.67 -19.54 31.33 28.87 -19.43 32.10 31.70 -19.17 33.20 31.17 -19.25 30.89 30.90 -18.75 31.04 30.60 -17.28 3 0 3.92-999 ?-999 ?-999 ? O MLY D 84 mTYR^D 94 31.88 32.98 -19.45 30.93 33.26 -19.30 33.15 35.01 -18.94 32.21 35.54 -18.37 32.92 33.89 -19.92 32.52 34.50 -21.27 3 0 5.52-999 ?-999 ?-999 ? N MLY D 84 mILE^D 95 34.40 35.38 -18.75 35.09 34.75 -19.11 35.51 37.47 -19.03 36.51 37.03 -19.58 34.72 36.61 -18.07 35.54 36.42 -16.77 3 0 7.97-999 ?-999 ?-999 ? N MLY D 84 mILE^D 96 35.06 38.69 -19.24 34.22 38.90 -18.73 36.04 40.95 -19.39 35.33 41.33 -18.44 35.74 39.65 -20.12 34.91 39.96 -21.42 3 0 8.15-999 ?-999 ?-999 ? CH2 MLY B 177 mGLN^D 97 37.08 41.62 -19.84 37.57 41.15 -20.58 37.75 43.82 -20.49 38.13 43.36 -21.57 37.48 42.92 -19.32 38.72 42.81 -18.39 2 0 7.04-999 ?-999 ?-999 ? O MLY B 177 mGLY^D 98 37.53 45.11 -20.28 37.15 45.33 -19.38 37.39 47.50 -20.93 37.09 47.78 -19.77 37.82 46.09 -21.31-999.99-999.99-999.99 1 0 7.23-999 ?-999 ?-999 ? O MLY B 177 mVAL^D 99 37.37 48.37 -21.93 37.71 48.02 -22.80 35.81 49.91 -22.78 36.01 49.57 -23.93 36.89 49.73 -21.75 37.97 50.81 -21.98 3 0 6.50-999 ?-999 ?-999 ? O MLY D 113 mGLY^D 100 34.66 50.41 -22.37 34.60 50.58 -21.38 33.07 52.10 -23.15 33.34 52.75 -22.12 33.58 50.68 -23.31-999.99-999.99-999.99 1 0 3.19-999 ?-999 ?-999 ? O MLY D 113 mGLU^D 101 32.35 52.57 -24.16 32.28 51.95 -24.94 30.25 53.69 -23.81 29.58 52.87 -24.44 31.71 53.87 -24.11 31.87 54.63 -25.44 2 0 4.06-999 ?-999 ?-999 ? O MLY D 113 mILE^D 102 29.73 54.47 -22.86 30.38 55.07 -22.39 27.52 54.98 -23.73 27.77 56.12 -24.17 28.31 54.42 -22.56 27.92 55.18 -21.28 3 0 5.42-999 ?-999 ?-999 ? N MLY D 113 mVAL^D 103 26.59 54.17 -24.24 26.55 53.29 -23.78 24.32 54.96 -24.83 23.66 55.85 -25.38 25.70 54.54 -25.36 25.60 53.33 -26.37 3 0 5.63-999 ?-999 ?-999 ? N MLY D 113 mGLU^D 104 23.88 54.30 -23.76 24.51 53.59 -23.43 22.64 54.18 -21.65 23.22 53.14 -21.29 22.61 54.58 -23.12 21.51 53.82 -23.86 2 0 5.39-999 ?-999 ?-999 ? N MLY D 106 mILE^D 105 22.02 55.01 -20.82 21.68 55.84 -21.25 20.41 54.31 -19.16 19.50 55.01 -19.56 21.85 54.73 -19.41 22.19 55.99 -18.57 3 0 2.44-999 ?-999 ?-999 ? N MLY D 106 mASP^D 107 17.54 52.36 -16.11 17.70 52.46 -17.10 18.09 51.03 -14.07 18.50 51.06 -12.91 17.31 52.20 -14.65 15.83 51.99 -14.37 2 0 2.47-999 ?-999 ?-999 ? C MLY D 106 mASP^D 108 18.29 50.02 -14.90 18.04 50.21 -15.85 20.18 48.41 -15.11 20.64 47.28 -15.01 18.83 48.74 -14.47 17.82 47.65 -14.74 2 0 4.41-999 ?-999 ?-999 ? O MLY D 106 mGLY^D 109 20.83 49.38 -15.76 20.35 50.26 -15.80 22.59 50.19 -17.33 21.97 51.25 -17.45 22.14 49.15 -16.34-999.99-999.99-999.99 1 0 4.41-999 ?-999 ?-999 ? O MLY D 106 mILE^D 110 23.69 49.88 -18.02 24.13 49.04 -17.72 24.48 49.84 -20.36 24.92 48.67 -20.27 24.20 50.70 -19.10 25.41 51.60 -18.64 3 0 4.75-999 ?-999 ?-999 ? N MLY D 106 mLEU^D 111 24.17 50.42 -21.51 23.68 51.28 -21.42 25.82 50.46 -23.20 25.99 51.66 -23.11 24.51 49.83 -22.79 23.44 50.13 -23.85 3 0 5.77-999 ?-999 ?-999 ? N MLY D 113 mVAL^D 112 26.75 49.62 -23.64 26.41 48.70 -23.82 28.63 49.46 -25.15 28.34 48.33 -25.51 28.12 50.01 -23.83 28.94 49.49 -22.63 3 0 2.42-999 ?-999 ?-999 ? N MLY D 113 mVAL^D 114 31.95 48.48 -27.35 30.99 48.76 -27.40 33.97 48.07 -28.67 35.19 48.08 -28.80 33.35 48.09 -27.29 33.43 46.66 -26.68 3 0 2.46-999 ?-999 ?-999 ? C MLY D 113 mARG^D 115 33.15 48.01 -29.70 32.18 47.99 -29.44 32.88 49.03 -31.90 31.76 49.44 -31.58 33.62 47.98 -31.07 33.40 46.58 -31.67 2 0 5.01-999 ?-999 ?-999 ? C MLY D 113 mGLU^D 116 33.52 49.46 -32.99 34.44 49.07 -33.10 32.06 49.69 -34.97 32.17 48.49 -35.07 32.90 50.42 -33.94 33.97 51.26 -34.65 2 0 5.21-999 ?-999 ?-999 ? CH2 MLY D 113 mASN^D 117 31.25 50.45 -35.72 31.22 51.40 -35.41 29.51 48.80 -36.53 29.17 48.00 -37.35 30.48 49.97 -36.88 31.40 49.58 -38.06 2 0 5.72-999 ?-999 ?-999 ? N MLY D 119 mARG^D 118 29.05 48.71 -35.30 29.44 49.39 -34.67 26.65 48.27 -34.94 26.48 49.48 -34.78 28.06 47.68 -34.93 28.41 47.03 -33.58 2 0 2.43-999 ?-999 ?-999 ? N MLY D 119 mVAL^D 120 23.99 47.44 -33.00 24.30 47.27 -33.93 24.73 47.62 -30.70 25.77 47.13 -31.09 23.53 47.67 -31.62 22.49 46.64 -31.21 3 0 2.47-999 ?-999 ?-999 ? C MLY D 119 mPRO^D 121 24.59 48.14 -29.47 23.71 48.57 -29.26 26.15 46.61 -28.23 25.35 45.68 -28.29 25.72 48.04 -28.53 25.20 48.74 -27.28 3 0 4.82-999 ?-999 ?-999 ? CA MLY D 113 mASP^D 122 27.42 46.44 -27.90 27.94 47.30 -27.82 27.47 44.52 -26.40 27.16 43.35 -26.38 27.98 45.13 -27.67 29.51 45.19 -27.62 2 0 5.14-999 ?-999 ?-999 ? CA MLY D 113 mLEU^D 123 27.38 45.33 -25.34 27.52 46.29 -25.57 25.99 45.63 -23.32 25.88 46.85 -23.46 27.11 44.85 -23.99 28.37 44.93 -23.11 3 0 6.18-999 ?-999 ?-999 ? N MLY D 113 mPHE^D 124 25.15 44.90 -22.59 25.20 43.92 -22.78 24.72 45.07 -20.21 24.47 43.95 -19.77 24.26 45.49 -21.60 22.83 45.01 -21.86 3 0 7.24-999 ?-999 ?-999 ? CE MLY D 106 mLEU^D 125 25.38 45.98 -19.51 25.49 46.86 -19.97 24.77 46.07 -17.17 24.46 47.24 -16.92 25.90 45.71 -18.18 27.19 46.51 -17.93 3 0 9.17-999 ?-999 ?-999 ? CB MLY D 106 mSER^D 126 24.15 45.03 -16.62 24.57 44.15 -16.79 23.01 44.70 -14.39 23.93 43.97 -14.01 22.93 45.22 -15.82 21.75 44.56 -16.51 2 0 7.97-999 ?-999 ?-999 ? CB MLY D 106 mASN^D 127 21.99 45.07 -13.63 21.37 45.71 -14.09 20.92 43.33 -12.14 20.53 42.96 -11.03 21.79 44.60 -12.26 21.19 45.73 -11.42 2 0 4.41-999 ?-999 ?-999 ? CG MLY D 164 mHIS^D 128 20.62 42.70 -13.27 20.98 43.16 -14.09 20.80 40.33 -13.01 21.32 39.67 -13.91 19.85 41.47 -13.34 19.25 41.29 -14.73 3 0 5.89-999 ?-999 ?-999 ? CG MLY D 164 mILE^D 129 21.01 40.11 -11.70 20.41 40.65 -11.11 21.32 38.17 -10.28 20.97 38.49 -9.15 22.03 39.17 -11.19 23.22 39.92 -10.39 3 0 5.11-999 ?-999 ?-999 ? CE MLY D 164 mPHE^D 130 21.12 36.97 -10.81 21.50 36.90 -11.73 21.20 34.59 -10.50 21.83 34.56 -11.55 20.42 35.84 -10.14 18.96 35.68 -10.63 3 0 6.44-999 ?-999 ?-999 ? NZ MLY D 164 mGLY^D 131 21.18 33.57 -9.64 20.70 33.77 -8.79 23.31 32.18 -9.66 23.83 32.88 -8.78 21.83 32.29 -9.96-999.99-999.99-999.99 1 0 9.55-999 ?-999 ?-999 ? N MLY D 161 mASN^D 132 23.99 31.31 -10.43 23.47 31.03 -11.24 26.38 31.19 -11.16 27.51 30.69 -11.15 25.33 30.81 -10.12 25.30 29.28 -9.99 2 0 9.68-999 ?-999 ?-999 ? CA MLY D 142 mGLY^D 133 26.01 32.09 -12.07 25.05 32.35 -11.99 28.22 33.20 -12.55 29.26 32.99 -13.16 26.92 32.62 -13.08-999.99-999.99-999.99 1 0 9.60-999 ?-999 ?-999 ? O MLY D 84 mILE^D 134 28.17 33.91 -11.42 27.27 33.99 -11.00 30.32 33.45 -10.31 31.52 33.44 -10.64 29.38 34.52 -10.87 29.11 35.59 -9.77 3 0 10.07-999 ?-999 ?-999 ? N MLY D 161 mVAL^D 135 29.78 32.55 -9.49 28.80 32.63 -9.32 31.14 30.54 -9.95 32.28 30.07 -9.87 30.64 31.52 -8.89 29.98 30.79 -7.68 3 0 6.58-999 ?-999 ?-999 ? N MLY D 142 mASN^D 136 30.31 30.25 -10.95 29.43 30.74 -10.93 31.67 29.85 -12.96 32.60 29.15 -13.35 30.66 29.29 -11.98 29.41 28.77 -12.72 2 0 6.73-999 ?-999 ?-999 ? CB MLY D 84 mALA^D 137 31.51 31.11 -13.35 30.70 31.55 -12.96 33.82 31.97 -13.67 34.84 31.80 -14.34 32.44 31.78 -14.28 31.89 33.12 -14.70 2 0 5.14-999 ?-999 ?-999 ? CB MLY D 84 mTHR^D 138 33.85 32.34 -12.41 32.95 32.32 -11.95 35.78 31.56 -11.06 37.00 31.59 -10.86 35.07 32.74 -11.75 34.78 33.87 -10.71 2 0 4.85-999 ?-999 ?-999 ? NZ MLY D 84 mGLY^D 139 35.00 30.54 -10.69 34.05 30.63 -10.99 35.74 29.70 -8.45 36.39 28.89 -7.76 35.49 29.41 -9.93-999.99-999.99-999.99 1 0 4.19-999 ?-999 ?-999 ? CH1 MLY D 84 mILE^D 140 35.24 30.82 -7.93 34.65 31.35 -8.55 34.90 30.31 -5.50 35.41 30.17 -4.39 35.56 31.21 -6.56 35.24 32.67 -6.28 3 0 5.03-999 ?-999 ?-999 ? CE MLY D 51 mALA^D 141 33.77 29.70 -5.86 33.42 29.96 -6.75 32.56 27.60 -5.82 32.11 27.83 -6.94 33.13 28.72 -4.98 32.01 29.35 -4.15 2 0 2.41-999 ?-999 ?-999 ? N MLY D 142 mMETD 143 30.19 23.73 -5.37 30.81 24.26 -5.96 30.02 22.09 -3.50 29.56 21.93 -2.36 29.28 22.96 -4.52 28.42 22.04 -5.38 2 0 2.45-999 ?-999 ?-999 ? C MLY D 142 mGLU^D 144 31.16 21.54 -3.93 31.37 21.78 -4.88 32.49 21.35 -1.82 32.80 20.68 -0.84 32.01 20.67 -3.09 33.28 20.25 -3.83 2 0 4.02-999 ?-999 ?-999 ? O MLY D 142 mASP^D 145 32.59 22.68 -1.86 32.30 23.08 -2.74 32.07 23.54 0.43 32.42 24.03 1.52 33.07 23.48 -0.74 33.41 24.91 -1.22 2 0 3.56-999 ?-999 ?-999 ? O MLY D 142 mPHE^D 146 30.84 23.06 0.22 30.74 22.59 -0.65 29.22 21.86 1.69 29.20 20.86 0.95 29.74 23.22 1.19 28.62 24.06 0.56 3 0 5.32-999 ?-999 ?-999 ? O MLY D 142 mASP^D 147 28.78 21.82 2.95 28.89 22.67 3.46 26.74 20.40 3.03 26.29 19.28 2.94 28.20 20.58 3.48 28.35 20.36 5.01 2 0 8.80-999 ?-999 ?-999 ? O MLY D 142 mARG^D 148 26.02 21.49 2.73 26.52 22.35 2.86 24.43 22.23 1.01 25.08 23.23 0.79 24.64 21.41 2.27 23.68 21.85 3.37 2 0 9.54-999 ?-999 ?-999 ? O MLY D 142 mILE^D 149 23.51 21.78 0.17 23.07 20.93 0.45 22.60 23.88 -0.77 22.85 24.82 -1.50 23.20 22.50 -1.08 22.24 21.70 -2.01 3 0 8.85-999 ?-999 ?-999 ? O MLY D 142 mILE^D 150 21.82 23.98 0.30 21.70 23.13 0.79 22.27 26.29 1.11 22.08 27.49 0.89 21.21 25.24 0.70 20.17 25.02 1.83 3 0 11.09-999 ?-999 ?-999 ? O MLY D 142 mASP^D 151 23.38 25.82 1.67 23.36 24.84 1.85 25.10 27.32 0.72 25.42 28.50 0.69 24.51 26.70 1.98 25.62 25.93 2.68 2 0 8.89-999 ?-999 ?-999 ? N MLY D 42 mPHE^D 152 25.29 26.50 -0.31 25.07 25.55 -0.11 24.83 28.04 -2.17 25.27 29.13 -2.54 25.77 26.97 -1.60 25.91 25.79 -2.59 3 0 6.44-999 ?-999 ?-999 ? O MLY D 142 mASN^D 153 23.55 27.71 -2.23 23.35 26.82 -1.83 22.38 29.89 -2.09 22.29 30.93 -2.74 22.53 28.57 -2.82 21.15 27.88 -2.83 2 0 9.75-999 ?-999 ?-999 ? O MLY D 142 mLEU^D 154 22.32 29.85 -0.76 22.35 28.93 -0.37 23.46 31.97 -0.12 23.32 33.21 -0.18 22.22 31.08 0.03 21.95 30.76 1.51 3 0 7.18-999 ?-999 ?-999 ? N MLY D 42 mTHR^D 155 24.65 31.35 -0.21 24.59 30.36 -0.08 25.92 32.75 -1.84 26.26 33.92 -1.96 25.91 32.06 -0.46 27.14 31.11 -0.33 2 0 5.87-999 ?-999 ?-999 ? N MLY D 42 mALA^D 156 25.54 32.01 -2.87 25.35 31.05 -2.64 24.47 33.78 -4.22 24.80 34.84 -4.73 25.42 32.58 -4.21 25.00 31.51 -5.24 2 0 7.36-999 ?-999 ?-999 ? N MLY D 161 mTHR^D 157 23.30 33.62 -3.62 23.14 32.70 -3.28 23.00 35.97 -2.78 22.85 37.11 -3.23 22.36 34.76 -3.49 21.04 34.34 -2.78 2 0 5.27-999 ?-999 ?-999 ? N MLY D 161 mGLU^D 158 23.73 35.72 -1.70 23.78 34.75 -1.45 25.53 37.51 -1.74 25.72 38.72 -1.62 24.38 36.83 -0.96 24.90 36.39 0.43 2 0 4.29-999 ?-999 ?-999 ? CB MLY D 161 mLEU^D 159 26.30 36.75 -2.51 26.14 35.77 -2.44 26.64 38.21 -4.48 27.11 39.32 -4.76 27.29 37.35 -3.37 28.22 36.29 -3.94 3 0 4.35-999 ?-999 ?-999 ? N MLY D 161 mASN^D 160 25.57 37.71 -5.08 25.33 36.79 -4.77 24.30 39.79 -5.56 24.33 40.82 -6.25 24.83 38.45 -6.09 23.65 37.61 -6.57 2 0 2.42-999 ?-999 ?-999 ? N MLY D 161 mILE^D 162 25.69 41.55 -3.16 24.90 40.94 -3.27 27.13 43.11 -4.32 27.27 44.34 -4.39 26.83 42.44 -2.99 28.11 41.71 -2.42 3 0 2.44-999 ?-999 ?-999 ? C MLY D 161 mVAL^D 163 27.20 42.32 -5.39 27.02 41.35 -5.22 26.43 43.80 -7.20 26.74 44.86 -7.72 27.52 42.86 -6.70 27.78 41.76 -7.74 3 0 2.45-999 ?-999 ?-999 ? N MLY D 164 mGLU^D 165 24.28 45.60 -5.47 24.32 44.76 -6.01 25.51 47.64 -4.74 25.48 48.85 -4.94 24.23 46.82 -4.69 23.88 46.48 -3.26 2 0 2.42-999 ?-999 ?-999 ? C MLY D 164 mGLU^D 166 26.64 46.97 -4.57 26.55 45.98 -4.64 28.75 47.82 -5.56 29.73 48.56 -5.54 27.89 47.67 -4.32 28.66 47.01 -3.19 2 0 4.97-999 ?-999 ?-999 ? C MLY D 164 mVAL^D 167 28.36 47.17 -6.66 27.63 46.50 -6.51 28.01 48.16 -8.89 28.28 49.27 -9.29 28.98 47.44 -7.95 29.57 46.19 -8.64 3 0 5.08-999 ?-999 ?-999 ? O MLY D 164 mVAL^D 168 26.88 47.54 -9.21 26.68 46.73 -8.66 25.21 49.25 -9.81 25.35 50.32 -10.38 26.02 48.05 -10.27 25.12 46.93 -10.88 3 0 3.78-999 ?-999 ?-999 ? O MLY D 164 mASN^D 169 24.37 49.06 -8.79 24.43 48.16 -8.37 24.19 51.36 -7.84 23.77 52.50 -8.08 23.45 50.12 -8.35 22.46 49.58 -7.30 2 0 3.66-999 ?-999 ?-999 ? O MLY D 164 mSER^D 170 25.29 51.12 -7.14 25.46 50.15 -6.97 26.73 53.03 -7.82 26.77 54.26 -7.73 26.17 52.20 -6.66 27.26 51.67 -5.71 2 0 4.39-999 ?-999 ?-999 ? CB MLY D 173 mPHE^D 171 27.12 52.36 -8.90 27.02 51.37 -8.81 26.56 53.80 -10.85 26.82 54.91 -11.30 27.64 53.00 -10.11 28.27 51.95 -11.03 3 0 4.24-999 ?-999 ?-999 ? N MLY D 173 mLEU^D 172 25.36 53.25 -10.95 25.30 52.32 -10.58 23.89 55.21 -10.78 23.52 56.25 -11.36 24.23 53.96 -11.57 23.00 53.03 -11.68 3 0 2.42-999 ?-999 ?-999 ? N MLY D 173 mGLN^D 174 26.09 56.97 -8.90 25.38 56.28 -8.75 27.01 58.63 -10.50 27.36 59.80 -10.66 27.13 57.97 -9.12 28.54 57.33 -9.14 2 0 2.42-999 ?-999 ?-999 ? C MLY D 173 mLEU^D 175 26.53 57.89 -11.50 26.39 56.93 -11.28 25.19 59.62 -12.66 25.32 60.67 -13.31 26.23 58.52 -12.80 25.72 57.51 -13.83 3 0 4.29-999 ?-999 ?-999 ? O MLY D 173 mSER^D 176 24.16 59.39 -11.83 24.18 58.48 -11.42 23.64 61.66 -10.95 23.09 62.74 -11.15 23.10 60.41 -11.58 22.05 59.90 -10.57 2 0 2.39-999 ?-999 ?-999 ? N MLY D 177 mGLY^D 178 26.53 62.93 -11.42 25.93 62.43 -10.81 28.76 63.03 -12.62 29.62 63.68 -13.22 27.42 63.67 -12.33-999.99-999.99-999.99 1 0 2.45-999 ?-999 ?-999 ? C MLY D 177 mALA^D 179 28.95 61.76 -12.22 28.15 61.37 -11.76 30.51 60.77 -13.92 31.67 60.72 -14.31 30.22 61.04 -12.44 30.26 59.76 -11.65 2 0 5.02-999 ?-999 ?-999 ? C MLY D 177 mGLY^D 180 29.45 60.61 -14.72 28.57 60.68 -14.25 28.21 60.42 -16.81 27.18 60.66 -16.14 29.57 60.35 -16.14-999.99-999.99-999.99 1 0 7.40-999 ?-999 ?-999 ? C MLY D 177 mSER^D 181 28.20 60.21 -18.12 29.10 60.03 -18.52 27.17 59.47 -20.22 28.21 58.85 -20.42 26.97 60.23 -18.91 26.59 61.69 -19.17 2 0 9.17-999 ?-999 ?-999 ? N MLY D 177 mVAL^D 182 26.16 59.50 -21.09 25.34 59.96 -20.77 27.51 59.50 -23.06 27.71 60.69 -23.01 26.28 58.90 -22.41 25.00 59.13 -23.24 3 0 9.21-999 ?-999 ?-999 ? N MLY D 106 mGLY^D 183 28.36 58.65 -23.64 28.07 57.70 -23.63 30.83 58.96 -23.33 31.95 59.01 -23.84 29.61 59.13 -24.22-999.99-999.99-999.99 1 0 7.59-999 ?-999 ?-999 ? CH1 MLY D 113 mSER^D 184 30.65 58.76 -22.03 29.70 58.74 -21.72 32.36 57.15 -21.29 31.67 56.23 -21.75 31.81 58.57 -21.15 31.55 59.02 -19.70 2 0 9.59-999 ?-999 ?-999 ? O MLY D 113 mLEU^D 185 33.64 56.99 -20.97 34.09 57.83 -20.67 34.24 55.00 -19.67 34.37 55.65 -18.63 34.30 55.69 -21.04 35.76 55.82 -21.51 3 0 7.67-999 ?-999 ?-999 ? O MLY D 113 mVAL^D 186 34.03 53.69 -19.70 33.95 53.29 -20.62 34.80 51.64 -18.59 34.66 50.88 -19.54 33.93 52.90 -18.48 32.44 52.56 -18.18 3 0 8.25-999 ?-999 ?-999 ? O MLY D 113 mARG^D 187 35.73 51.48 -17.64 35.87 52.27 -17.05 35.53 49.25 -16.81 34.81 49.62 -15.89 36.46 50.25 -17.49 37.71 50.48 -16.66 2 0 9.67-999 ?-999 ?-999 ? O MLY D 113 mPHE^D 188 35.50 48.01 -17.32 36.10 47.87 -18.11 35.35 45.60 -16.71 36.30 45.35 -17.44 34.66 46.97 -16.75 33.33 46.82 -17.53 3 0 10.29-999 ?-999 ?-999 ? O MLY D 113 mILE^D 189 34.90 44.77 -15.77 34.39 45.24 -15.05 33.71 42.77 -15.62 32.98 43.15 -14.73 35.11 43.34 -15.77 36.01 42.82 -14.58 3 0 10.59-999 ?-999 ?-999 ? CG MLY B 177 mALA^D 190 33.33 41.87 -16.51 34.05 41.61 -17.15 31.92 39.86 -16.92 32.79 39.35 -17.61 31.97 41.33 -16.54 31.14 42.10 -17.48 2 0 11.87-999 ?-999 ?-999 ? N MLY D 164 mVAL^D 191 30.86 39.21 -16.48 30.23 39.79 -15.97 29.35 37.58 -17.54 28.35 38.26 -17.39 30.62 37.79 -16.72 30.44 37.01 -15.39 3 0 10.31-999 ?-999 ?-999 ? N MLY D 84 mPHE^D 192 29.41 36.61 -18.44 30.31 36.20 -18.58 28.24 34.70 -19.45 29.28 34.05 -19.42 28.20 36.20 -19.14 27.91 37.03 -20.42 3 0 9.86-999 ?-999 ?-999 ? O MLY D 84 mTHR^D 193 27.05 34.17 -19.66 26.32 34.85 -19.69 26.27 32.56 -21.21 25.39 33.30 -21.62 26.82 32.75 -19.82 25.79 32.28 -18.81 2 0 7.92-999 ?-999 ?-999 ? O MLY D 84 mLEU^D 194 26.81 31.61 -21.95 27.64 31.20 -21.56 25.85 29.75 -23.11 26.47 28.99 -22.36 26.23 31.20 -23.22 27.22 31.31 -24.39 3 0 5.27-999 ?-999 ?-999 ? N MLY D 196 mLEU^D 195 24.83 29.38 -23.87 24.35 30.15 -24.31 25.14 27.53 -25.32 25.16 28.24 -26.33 24.43 28.00 -24.05 22.92 27.96 -24.19 3 0 2.44-999 ?-999 ?-999 ? N MLY D 196 mASP^D 197 25.81 26.12 -28.72 26.39 26.16 -27.90 23.89 27.16 -30.01 23.16 27.20 -30.99 24.97 26.05 -29.91 24.32 24.66 -30.08 2 0 2.46-999 ?-999 ?-999 ? C MLY D 196 mGLU^D 198 23.75 28.04 -29.01 24.35 27.87 -28.23 23.42 30.22 -30.01 24.63 30.47 -29.93 22.79 29.14 -29.13 22.39 29.75 -27.77 2 0 4.70-999 ?-999 ?-999 ? C MLY D 196 mGLU^D 199 22.60 30.85 -30.85 21.67 30.50 -30.86 23.42 33.15 -30.75 22.65 33.47 -29.84 23.09 31.97 -31.67 22.11 32.37 -32.81 2 0 5.19-999 ?-999 ?-999 ? N MLY D 201 mILE^D 200 24.58 33.77 -30.96 25.17 33.36 -31.65 24.00 36.12 -30.62 23.89 36.40 -31.82 24.92 34.99 -30.18 26.35 35.52 -30.33 3 0 2.41-999 ?-999 ?-999 ? N MLY D 201 mTYR^D 202 23.10 40.21 -29.81 22.77 39.36 -30.23 22.36 42.32 -28.88 21.33 42.22 -29.53 23.58 41.42 -29.19 24.60 42.14 -30.09 3 0 2.42-999 ?-999 ?-999 ? C MLY D 201 mPRO^D 203 22.48 43.17 -27.84 21.69 43.79 -27.79 23.67 42.00 -25.97 22.66 41.42 -25.62 23.57 43.23 -26.87 23.23 44.48 -26.04 3 0 4.46-999 ?-999 ?-999 ? O MLY D 201 mILE^D 204 24.89 41.61 -25.63 25.64 42.08 -26.10 24.84 41.18 -23.26 25.39 42.21 -22.94 25.09 40.56 -24.64 26.50 39.95 -24.69 3 0 4.09-999 ?-999 ?-999 ? O MLY D 201 mGLU^D 205 23.94 40.56 -22.49 23.46 39.80 -22.94 24.75 40.27 -20.25 24.92 39.04 -20.28 23.69 40.94 -21.13 22.27 40.58 -20.68 2 0 7.19-999 ?-999 ?-999 ? O MLY D 201 mALA^D 206 25.47 41.10 -19.50 25.16 42.05 -19.55 26.43 41.21 -17.27 25.81 42.25 -17.06 26.60 40.67 -18.68 27.94 41.15 -19.30 2 0 10.00-999 ?-999 ?-999 ? O MLY D 201 mILE^D 207 26.98 40.48 -16.31 27.35 39.62 -16.66 28.35 41.63 -14.70 29.41 41.02 -14.84 27.03 40.89 -14.90 27.01 39.61 -13.96 3 0 8.46-999 ?-999 ?-999 ? N MLY D 164 mPRO^D 208 28.31 42.92 -14.34 27.42 43.37 -14.30 30.09 43.32 -12.62 29.40 43.50 -11.62 29.55 43.59 -14.05 29.23 45.05 -14.27 3 0 8.28-999 ?-999 ?-999 ? N MLY D 164 mLEU^D 209 31.34 42.91 -12.55 31.75 42.77 -13.45 32.89 43.92 -10.98 33.31 44.06 -9.84 32.07 42.69 -11.32 33.03 41.48 -11.47 3 0 8.16-999 ?-999 ?-999 ? N MLY D 164 mTYR^D 210 33.13 44.78 -11.98 32.71 44.53 -12.84 33.43 47.01 -12.83 33.26 46.69 -13.99 33.94 45.97 -11.83 35.42 45.66 -12.05 3 0 10.33-999 ?-999 ?-999 ? N MLY D 164 mLEU^D 211 33.19 48.24 -12.36 33.37 48.33 -11.38 33.32 50.64 -12.69 33.07 50.99 -11.55 32.72 49.36 -13.19 31.21 49.51 -13.07 3 0 10.80-999 ?-999 ?-999 ? O MLY D 164 mGLU^D 212 34.11 51.34 -13.51 34.32 50.89 -14.38 34.75 53.53 -14.37 35.18 53.02 -15.42 34.59 52.67 -13.13 35.90 52.61 -12.35 2 0 11.45-999 ?-999 ?-999 ? N MLY D 173 mILE^D 213 34.42 54.81 -14.24 33.99 55.05 -13.37 36.15 55.97 -15.49 36.93 56.09 -14.53 34.65 55.78 -15.29 33.96 57.13 -14.98 3 0 11.88-999 ?-999 ?-999 ? C MLY D 173 mGLN^D 214 36.55 55.97 -16.76 35.84 55.67 -17.40 37.87 57.86 -17.28 37.26 58.38 -18.21 37.89 56.36 -17.16 38.27 55.74 -18.53 2 0 12.22-999 ?-999 ?-999 ? O MLY D 113