HEADER UNKNOWN FUNCTION 07-JUN-05 1ZX8 COMPND HYPOTHETICAL PROTEIN TM1367; COMPND 3 CHAIN: A, B, C; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: THERMOTOGA MARITIMA; SOURCE 3 ORGANISM_TAXID: 2336; SOURCE 4 GENE: TM1367; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 54 8 HET MSE A 84 8 HET MSE B 1 8 HET MSE B 54 8 HET MSE B 84 8 HET MSE C 1 8 HET MSE C 54 8 HET MSE C 84 7 HET NI C 125 1 HET 1PE B 125 16 HET 1PE B 126 16 HET 1PE A 125 16 SITE 1 AC1 3 HIS C -1 HOH C 134 HOH C 160 SITE 1 AC2 10 GLU B 42 TYR B 44 TRP B 69 PRO B 91 SITE 1 AC3 11 LEU A 6 LYS A 11 GLU A 33 LYS A 116 SITE 1 AC4 7 TRP A 39 GLU A 42 TYR A 44 TRP A 69 mHIS.A -2 69.55 73.73 34.95 70.53 73.55 35.01 67.48 73.28 33.65 67.98 73.43 32.52 68.09 73.99 34.86 67.81 75.51 34.76 3 0 26.92-999 ?-999 ?-999 ? C16 1PE A 125 mHIS.A -1 66.45 72.47 33.90 66.41 72.17 34.85 64.08 72.44 33.43 63.23 71.57 33.65 65.47 72.06 32.88 65.50 70.54 32.59 3 0 25.16-999 ?-999 ?-999 ? C16 1PE A 125 mHIS^A 0 63.90 73.74 33.67 64.69 74.29 33.39 62.05 75.30 33.30 62.73 75.87 32.47 62.69 74.31 34.28 63.05 75.03 35.59 3 0 22.65-999 ?-999 ?-999 ? C16 1PE A 125 mMETA 1 60.74 75.46 33.38 60.29 74.91 34.09 59.10 77.21 33.34 58.39 76.68 34.20 60.04 76.37 32.52 59.29 75.60 31.40 2 0 22.28-999 ?-999 ?-999 ? C16 1PE A 125 mARG^A 2 59.10 78.52 33.07 59.75 78.78 32.36 56.95 79.66 32.98 56.94 79.84 31.76 58.25 79.48 33.76 58.99 80.81 33.96 2 0 21.79-999 ?-999 ?-999 ? C16 1PE A 125 mVAL^A 3 55.87 79.49 33.67 56.08 79.32 34.64 53.77 80.61 33.86 53.73 80.60 35.12 54.52 79.57 33.10 53.79 78.20 33.20 3 0 19.70-999 ?-999 ?-999 ? OH6 1PE A 125 mGLU^A 4 53.18 81.53 33.11 53.34 81.46 32.12 50.91 82.14 33.67 50.40 81.68 32.64 52.36 82.56 33.73 52.52 83.91 33.06 2 0 20.03-999 ?-999 ?-999 ? OH6 1PE A 125 mLEU^A 5 50.24 82.32 34.79 50.81 82.61 35.56 48.10 83.45 35.08 48.26 84.16 36.09 48.81 82.13 34.88 48.43 81.11 35.99 3 0 17.57-999 ?-999 ?-999 ? OH6 1PE A 125 mLEU^A 6 47.29 83.82 34.11 47.23 83.15 33.36 45.08 84.79 34.45 44.35 84.23 33.64 46.55 85.09 34.15 46.77 85.90 32.83 3 0 -19.69-999 ?-999 ?-999 ? OH6 1PE A 125s mPHE.A 7 44.63 85.19 35.64 45.33 85.60 36.23 42.54 86.36 35.77 43.09 87.27 35.18 43.26 85.04 36.03 43.20 84.71 37.54 3 0 18.31-999 ?-999 ?-999 ? OH6 1PE A 125 mGLU.A 8 41.31 86.49 36.26 40.94 85.67 36.68 41.04 88.68 37.28 41.19 89.89 37.06 40.59 87.75 36.16 39.06 87.52 36.12 2 0 20.70-999 ?-999 ?-999 ? C25 1PE A 125 mSER.A 9 41.32 88.15 38.46 41.33 87.15 38.47 43.04 89.19 39.97 43.37 89.91 40.94 41.58 89.00 39.64 40.85 88.43 40.86 2 0 20.79-999 ?-999 ?-999 ? C15 1PE A 125 mGLY.A 10 43.93 88.57 39.19 43.54 88.08 38.41 46.10 87.66 38.61 45.58 87.10 37.63 45.34 88.63 39.47-999.99-999.99-999.99 1 0 20.71-999 ?-999 ?-999 ? OH6 1PE A 125 mLYS^A 11 47.37 87.47 38.91 47.70 87.91 39.74 49.31 86.07 38.86 49.64 86.60 39.91 48.16 86.65 38.06 48.69 87.47 36.87 2 0 -19.84-999 ?-999 ?-999 ? OH6 1PE A 125s mCYH^A 12 49.90 84.99 38.38 49.47 84.60 37.56 52.00 83.81 38.08 51.64 83.67 36.94 51.10 84.46 39.05 50.75 83.49 40.19 2 0 18.72-999 ?-999 ?-999 ? OH6 1PE A 125 mVAL^A 13 53.20 83.49 38.53 53.41 83.81 39.45 54.50 81.47 38.47 54.87 81.53 39.67 54.11 82.71 37.72 55.38 83.52 37.31 3 0 19.37-999 ?-999 ?-999 ? OH6 1PE A 125 mILE^A 14 54.48 80.36 37.75 54.12 80.48 36.82 56.20 78.61 37.54 56.38 78.86 36.36 54.95 79.09 38.29 53.85 78.01 38.29 3 0 17.22-999 ?-999 ?-999 ? C16 1PE A 125 mASP^A 15 57.03 77.87 38.24 56.73 77.74 39.18 58.10 75.79 37.71 57.96 75.19 38.79 58.25 77.31 37.67 59.42 77.81 38.52 2 0 18.73-999 ?-999 ?-999 ? C16 1PE A 125 mLEU^A 16 58.08 75.16 36.54 58.26 75.75 35.75 59.00 72.94 35.97 59.70 73.36 35.03 57.80 73.72 36.47 56.60 73.43 35.59 3 0 17.43-999 ?-999 ?-999 ? C16 1PE A 125 mASN^A 17 59.22 71.79 36.58 58.55 71.57 37.29 59.99 70.03 35.01 59.15 69.13 35.14 60.36 70.92 36.21 60.74 70.08 37.43 2 0 18.97-999 ?-999 ?-999 ? C16 1PE A 125 mGLU.A 18 60.63 70.29 33.87 61.28 71.04 33.94 60.81 68.08 32.62 60.46 67.36 31.71 60.39 69.54 32.61 61.04 70.23 31.40 2 0 20.86-999 ?-999 ?-999 ? C16 1PE A 125 mGLU.A 19 61.51 67.66 33.67 61.79 68.37 34.32 60.61 65.39 34.09 60.68 64.21 33.82 61.83 66.27 33.85 62.82 66.13 34.99 2 0 21.27-999 ?-999 ?-999 ? C16 1PE A 125 mTYR~A 20 59.51 65.97 34.55 59.60 66.95 34.73 57.48 65.09 33.49 57.39 66.05 32.74 58.27 65.23 34.78 57.46 65.93 35.85 3 0 17.97-999 ?-999 ?-999 ? C16 1PE A 125 mGLU~A 21 56.92 63.90 33.22 57.01 63.22 33.95 55.09 64.65 31.68 54.84 65.15 30.57 56.23 63.67 31.90 55.67 62.24 31.83 2 0 18.61-999 ?-999 ?-999 ? C26 1PE A 125 mVAL~A 22 54.34 64.89 32.74 54.66 64.43 33.57 53.54 67.20 32.26 52.84 67.86 31.52 53.15 65.77 32.65 52.29 65.68 33.92 3 0 15.66-999 ?-999 ?-999 ? C26 1PE A 125 mVAL~A 23 54.70 67.65 32.73 55.17 67.02 33.35 55.67 69.04 30.89 55.39 70.01 30.20 55.22 68.97 32.36 56.38 69.37 33.26 3 0 17.21-999 ?-999 ?-999 ? C26 1PE A 125 mLYS~A 24 56.34 67.99 30.41 56.57 67.31 31.11 55.45 67.99 28.11 55.47 68.62 27.05 56.69 67.88 28.98 57.35 66.54 28.66 2 0 20.64-999 ?-999 ?-999 ? C26 1PE A 125 mLEU~A 25 54.38 67.31 28.50 54.51 66.82 29.37 52.35 68.61 27.84 51.76 69.07 26.86 53.13 67.31 27.72 52.24 66.15 28.11 3 0 19.59-999 ?-999 ?-999 ? C26 1PE A 125 mLEU~A 26 52.34 69.20 29.02 52.77 68.66 29.74 52.40 71.59 28.32 51.71 72.42 27.75 51.74 70.54 29.22 51.87 71.01 30.69 3 0 17.76-999 ?-999 ?-999 ? OH6 1PE A 125 mLYS~A 27 53.72 71.52 28.19 54.15 70.81 28.76 53.96 72.41 25.86 53.89 73.47 25.24 54.48 72.38 27.30 55.90 71.93 27.27 2 0 21.10-999 ?-999 ?-999 ? OH6 1PE A 125 mGLU~A 28 53.54 71.26 25.38 53.59 70.51 26.04 51.65 71.62 23.88 51.23 71.96 22.78 53.08 71.10 24.03 53.20 69.62 23.60 2 0 22.96-999 ?-999 ?-999 ? OH6 1PE A 125 mLYS~A 29 50.90 71.74 24.98 51.34 71.45 25.82 49.40 73.76 25.17 48.39 74.34 24.81 49.54 72.25 24.93 48.66 71.53 25.96 2 0 20.87-999 ?-999 ?-999 ? OH6 1PE A 125 mILE~A 30 50.37 74.37 25.83 51.09 73.75 26.15 50.50 76.52 24.65 51.29 76.09 23.81 50.38 75.82 26.04 51.49 76.21 27.04 3 0 21.09-999 ?-999 ?-999 ? OH6 1PE A 125 mPRO.A 31 49.69 77.57 24.37 49.86 77.89 23.44 47.31 77.55 25.25 46.77 77.14 24.21 48.67 78.24 25.21 48.53 79.63 24.58 3 0 22.18-999 ?-999 ?-999 ? OH6 1PE A 125 mPHE^A 32 46.75 77.46 26.45 47.36 77.73 27.20 44.71 77.84 27.75 45.36 78.59 28.50 45.36 77.02 26.64 45.28 75.48 26.86 3 0 19.69-999 ?-999 ?-999 ? OH6 1PE A 125 mGLU^A 33 43.41 77.72 27.85 42.97 77.12 27.18 41.90 77.37 29.68 41.58 76.24 29.24 42.69 78.40 28.85 41.73 79.43 28.19 2 0 -18.19-999 ?-999 ?-999 ? OH6 1PE A 125s mSER^A 34 41.59 77.74 30.90 41.97 78.61 31.21 39.90 77.77 32.62 39.72 79.01 32.40 40.75 76.90 31.70 41.58 75.85 32.44 2 0 14.98-999 ?-999 ?-999 ? C25 1PE A 125 mVAL^A 35 39.29 77.11 33.60 39.50 76.13 33.60 38.77 77.28 35.95 38.90 76.08 36.20 38.40 77.75 34.56 36.91 77.38 34.34 3 0 13.33-999 ?-999 ?-999 ? C25 1PE A 125 mVAL.A 36 38.86 78.23 36.85 38.60 79.11 36.46 38.24 77.47 39.18 37.07 77.85 39.13 39.31 78.03 38.26 39.79 79.40 38.89 3 0 11.10-999 ?-999 ?-999 ? C25 1PE A 125 mASN^A 37 38.69 76.57 40.06 39.62 76.25 39.86 38.85 76.31 42.39 40.07 76.36 42.26 37.95 76.09 41.19 37.64 74.59 41.03 2 0 8.26-999 ?-999 ?-999 ? C25 1PE A 125 mTHR^A 38 38.24 76.49 43.56 37.25 76.58 43.50 38.50 75.46 45.76 37.36 74.98 45.73 38.96 76.56 44.82 38.80 77.94 45.54 2 0 7.98-999 ?-999 ?-999 ? C25 1PE A 125 mTRP.A 39 39.41 75.05 46.65 40.31 75.48 46.55 39.95 74.41 48.86 41.07 73.99 48.94 39.10 74.06 47.66 39.43 72.66 47.15 3 0 -6.18-999 ?-999 ?-999 ? C15 1PE A 125s mGLY.A 40 39.39 75.19 49.77 38.39 75.23 49.70 41.15 76.82 50.06 40.82 77.44 49.02 40.15 75.92 50.78-999.99-999.99-999.99 1 0 9.14-999 ?-999 ?-999 ? C15 1PE A 125 mGLU.A 41 42.38 76.84 50.54 42.49 76.29 51.37 44.30 76.88 48.87 45.52 76.92 48.88 43.46 77.64 49.90 44.29 78.36 50.97 2 0 9.72-999 ?-999 ?-999 ? OH7 1PE A 125 mGLU^A 42 43.57 76.28 47.93 42.59 76.33 48.13 43.20 76.11 45.63 41.95 76.12 45.71 44.06 75.61 46.76 43.93 74.10 46.88 2 0 -7.23-999 ?-999 ?-999 ? OH7 1PE A 125s mILE^A 43 43.87 76.50 44.56 44.85 76.62 44.73 43.59 75.56 42.40 44.74 75.10 42.34 43.25 76.74 43.27 43.80 78.05 42.66 3 0 8.14-999 ?-999 ?-999 ? OH6 1PE A 125 mTYR^A 44 42.59 75.04 41.68 41.69 75.44 41.86 42.01 74.17 39.47 40.93 74.79 39.48 42.83 73.98 40.72 42.59 72.65 41.40 3 0 -6.37-999 ?-999 ?-999 ? OH6 1PE A 125s mPHE^A 45 42.55 73.69 38.36 43.44 73.23 38.47 42.29 72.65 36.20 43.40 72.14 36.25 41.90 73.82 37.10 42.19 75.19 36.42 3 0 8.80-999 ?-999 ?-999 ? OH6 1PE A 125 mSER^A 46 41.37 72.25 35.36 40.52 72.78 35.36 42.47 71.55 33.36 42.52 72.73 32.95 41.59 71.14 34.53 40.26 70.48 34.17 2 0 10.05-999 ?-999 ?-999 ? OH6 1PE A 125 mTHR.A 47 43.22 70.57 32.85 43.06 69.68 33.29 43.90 69.73 30.65 43.28 68.68 30.92 44.17 70.77 31.75 45.65 70.67 32.23 2 0 12.78-999 ?-999 ?-999 ? OH6 1PE A 125 mPRO.A 48 44.34 69.99 29.42 44.77 70.88 29.31 45.24 67.82 28.31 45.49 67.24 27.24 44.17 68.96 28.35 44.26 69.81 27.08 3 0 15.98-999 ?-999 ?-999 ? OH6 1PE A 125 mVAL.A 49 45.85 67.49 29.45 45.51 68.00 30.24 46.49 65.45 30.60 46.10 65.81 31.69 46.92 66.48 29.56 48.23 67.14 30.04 3 0 15.50-999 ?-999 ?-999 ? OH6 1PE A 125 mASN.A 50 46.53 64.18 30.23 46.85 64.06 29.29 47.39 62.22 31.32 47.80 61.51 30.40 46.15 63.08 31.11 45.02 62.27 30.47 2 0 14.51-999 ?-999 ?-999 ? C26 1PE A 125 mVAL.A 51 48.02 62.32 32.49 47.64 63.02 33.10 48.94 60.91 34.21 49.11 61.59 35.24 49.17 61.48 32.82 50.51 62.26 32.79 3 0 14.53-999 ?-999 ?-999 ? C26 1PE A 125 mGLN.A 52 48.55 59.64 34.24 48.48 59.20 33.35 49.43 58.65 36.40 49.32 58.68 37.64 48.24 58.99 35.51 47.39 57.75 35.23 2 0 13.46-999 ?-999 ?-999 ? C26 1PE A 125 mLYS.A 53 50.57 58.35 35.79 50.55 58.43 34.80 52.42 59.15 37.16 52.64 60.16 36.49 51.73 57.93 36.56 52.69 57.13 35.67 2 0 15.16-999 ?-999 ?-999 ? C26 1PE A 125 mMETA 54 52.74 59.08 38.45 52.54 58.20 38.88 54.74 59.85 39.56 54.93 58.88 40.28 53.35 60.21 39.14 52.46 60.60 40.35 2 0 13.57-999 ?-999 ?-999 ? C16 1PE A 125 mGLU.A 55 55.72 60.61 39.10 55.43 61.31 38.45 57.35 60.95 40.92 58.33 60.54 41.60 57.10 60.42 39.50 58.01 61.17 38.53 2 0 16.09-999 ?-999 ?-999 ? C16 1PE A 125 mASN.A 56 56.51 61.90 41.37 55.75 62.10 40.75 55.39 62.81 43.40 55.08 63.94 43.72 56.70 62.56 42.65 57.47 63.87 42.48 2 0 13.88-999 ?-999 ?-999 ? C16 1PE A 125 mPRO^A 57 54.69 61.71 43.75 55.08 60.83 43.50 53.67 62.26 45.85 54.60 61.76 46.52 53.43 61.84 44.44 52.84 60.41 44.39 3 0 11.05-999 ?-999 ?-999 ? C16 1PE A 125 mARG^A 58 52.83 63.18 46.31 52.17 63.51 45.64 51.52 63.71 48.28 50.67 64.17 47.63 52.91 63.64 47.69 53.51 65.05 47.74 2 0 9.84-999 ?-999 ?-999 ? C16 1PE A 125 mGLU.A 59 51.33 63.28 49.53 52.18 62.97 49.97 49.99 64.44 51.26 48.97 64.67 51.93 50.03 63.27 50.21 49.86 61.88 50.89 2 0 8.66-999 ?-999 ?-999 ? C16 1PE A 125 mVAL.A 60 51.12 65.15 51.36 51.88 64.73 50.87 52.18 67.28 51.24 53.16 66.82 50.67 51.26 66.40 52.09 51.88 66.20 53.52 3 0 9.47-999 ?-999 ?-999 ? OH7 1PE A 125 mVAL.A 61 51.81 68.55 51.12 50.96 68.78 51.59 52.87 70.74 51.16 52.42 70.91 52.27 52.57 69.50 50.37 51.85 69.86 49.06 3 0 9.67-999 ?-999 ?-999 ? OH7 1PE A 125 mGLU.A 62 53.74 71.55 50.60 54.07 71.23 49.71 53.53 74.00 50.55 53.03 73.95 49.41 54.17 72.79 51.20 55.66 72.87 51.06 2 0 12.22-999 ?-999 ?-999 ? OH7 1PE A 125 mILE.A 63 53.55 75.11 51.28 53.90 75.01 52.21 53.90 76.71 49.49 55.14 76.66 49.46 53.11 76.37 50.72 53.19 77.50 51.75 3 0 12.98-999 ?-999 ?-999 ? OH7 1PE A 125 mGLY.A 64 53.21 77.10 48.45 52.23 77.19 48.62 54.00 76.22 46.20 54.42 76.45 45.05 53.86 77.36 47.17-999.99-999.99-999.99 1 0 13.61-999 ?-999 ?-999 ? OH7 1PE A 125 mASP^A 65 53.66 74.99 46.61 53.34 74.92 47.55 52.78 73.89 44.59 51.65 74.33 44.78 53.78 73.84 45.72 53.60 72.53 46.49 2 0 11.28-999 ?-999 ?-999 ? C16 1PE A 125 mVAL^A 66 53.22 73.44 43.41 54.21 73.32 43.34 52.23 71.64 42.13 53.25 70.93 41.97 52.33 73.16 42.32 52.82 73.85 40.99 3 0 10.27-999 ?-999 ?-999 ? C16 1PE A 125 mGLY^A 67 50.99 71.14 42.12 50.27 71.82 42.22 49.92 69.47 40.71 49.17 70.32 40.26 50.72 69.73 41.96-999.99-999.99-999.99 1 0 7.72-999 ?-999 ?-999 ? C16 1PE A 125 mTYR^A 68 50.10 68.30 40.14 50.92 67.82 40.46 48.40 66.65 39.78 48.97 65.72 40.34 49.18 67.77 39.15 49.90 67.33 37.89 3 0 8.10-999 ?-999 ?-999 ? C26 1PE A 125 mTRP^A 69 47.08 66.72 39.65 46.77 67.50 39.10 45.54 64.93 39.17 44.63 65.37 38.52 46.17 65.77 40.24 45.11 66.51 41.06 3 0 -5.57-999 ?-999 ?-999 ? C26 1PE A 125s mPRO~A 70 46.02 63.68 39.00 46.68 63.34 39.67 44.01 62.69 37.76 43.49 62.68 36.66 45.53 62.93 37.83 46.33 61.62 37.91 3 0 8.51-999 ?-999 ?-999 ? C26 1PE A 125 mPRO~A 71 43.31 62.46 38.90 43.81 62.51 39.76 41.07 63.22 38.04 40.17 62.92 37.28 41.87 62.15 38.79 41.42 62.06 40.26 3 0 7.76-999 ?-999 ?-999 ? C23 1PE A 125 mGLY~A 72 41.45 64.49 38.22 42.22 64.60 38.85 41.63 66.22 36.44 41.33 67.30 35.94 40.78 65.60 37.55-999.99-999.99-999.99 1 0 7.29-999 ?-999 ?-999 ? OH5 1PE A 125 mLYS.A 73 42.73 65.57 36.11 42.84 64.69 36.56 44.02 67.61 35.41 44.10 68.42 34.47 43.69 66.12 35.16 43.17 65.93 33.74 2 0 9.52-999 ?-999 ?-999 ? OH6 1PE A 125 mALA^A 74 44.25 67.94 36.68 44.44 67.16 37.28 45.55 69.78 37.61 46.25 69.06 38.30 44.21 69.30 37.16 43.33 69.36 38.38 2 0 7.31-999 ?-999 ?-999 ? OH6 1PE A 125 mLEU^A 75 45.87 71.03 37.29 45.31 71.44 36.56 46.44 72.30 39.26 45.37 72.91 39.26 46.97 71.70 37.98 47.60 72.78 37.12 3 0 8.29-999 ?-999 ?-999 ? OH6 1PE A 125 mCYH^A 76 47.20 72.16 40.34 48.10 71.75 40.16 47.82 73.51 42.21 48.99 73.20 42.22 46.79 72.56 41.65 46.62 71.36 42.60 2 0 6.37-999 ?-999 ?-999 ? OH6 1PE A 125 mLEU^A 77 47.37 74.65 42.74 46.37 74.74 42.68 47.92 75.76 44.84 46.82 76.10 45.21 48.24 75.66 43.34 48.03 77.03 42.72 3 0 9.11-999 ?-999 ?-999 ? C16 1PE A 125 mPHE^A 78 48.89 75.44 45.67 49.75 75.26 45.20 49.29 76.56 47.80 50.51 76.71 47.87 48.70 75.38 47.13 49.29 74.09 47.72 3 0 -8.63-999 ?-999 ?-999 ? OH7 1PE A 125s mPHE.A 79 48.42 77.39 48.38 47.46 77.11 48.28 48.40 78.65 50.53 48.65 79.61 51.23 48.85 78.62 49.08 48.42 79.91 48.33 3 0 11.69-999 ?-999 ?-999 ? OH7 1PE A 125 mGLY.A 80 47.80 77.58 50.99 47.65 76.87 50.30 46.75 76.09 52.56 46.88 75.24 51.72 47.39 77.46 52.38-999.99-999.99-999.99 1 0 11.25-999 ?-999 ?-999 ? OH7 1PE A 125 mLYS.A 81 46.03 75.91 53.65 45.91 76.72 54.22 44.18 74.35 53.12 43.43 75.28 52.74 45.46 74.63 53.95 45.17 74.53 55.44 2 0 9.61-999 ?-999 ?-999 ? OH7 1PE A 125 mTHR.A 82 43.99 73.07 52.81 44.75 72.48 53.05 41.84 72.21 53.32 42.27 72.20 54.48 42.76 72.60 52.18 42.99 71.35 51.35 2 0 6.83-999 ?-999 ?-999 ? OH7 1PE A 125 mPRO.A 83 40.60 71.87 53.00 40.34 71.94 52.04 40.17 70.11 54.77 39.59 69.76 55.78 39.73 71.42 54.07 38.40 71.25 53.36 3 0 8.72-999 ?-999 ?-999 ? OH7 1PE A 125 mMETA 84 41.20 69.40 54.27 41.66 69.83 53.50 42.38 68.07 56.10 42.38 67.08 56.82 41.57 68.08 54.84 42.40 67.29 53.87 2 0 8.24-999 ?-999 ?-999 ? OH7 1PE A 125 mSER.A 85 43.12 69.13 56.40 43.13 69.86 55.71 43.98 70.44 58.33 43.91 71.47 57.65 43.83 69.10 57.71 45.21 68.43 57.56 2 0 10.86-999 ?-999 ?-999 ? OH7 1PE A 125 mASP.A 86 44.27 70.40 59.63 44.32 69.47 59.98 45.98 71.89 60.78 46.26 72.91 61.45 44.49 71.59 60.48 43.79 71.38 61.87 2 0 14.01-999 ?-999 ?-999 ? OH7 1PE A 125 mASP.A 87 46.90 70.99 60.44 46.55 70.19 59.95 49.27 71.03 59.63 50.49 71.09 59.77 48.32 71.21 60.80 48.76 70.36 62.02 2 0 14.97-999 ?-999 ?-999 ? OH7 1PE A 125 mLYS.A 88 48.71 70.81 58.46 47.71 70.76 58.46 48.61 70.87 56.07 47.41 70.90 56.20 49.52 70.67 57.29 50.18 69.29 57.28 2 0 12.19-999 ?-999 ?-999 ? OH7 1PE A 125 mILE.A 89 49.22 71.02 54.92 50.22 71.05 54.99 48.35 69.73 53.10 49.32 69.10 52.70 48.49 71.14 53.66 49.19 72.06 52.69 3 0 8.80-999 ?-999 ?-999 ? OH7 1PE A 125 mGLN.A 90 47.13 69.21 53.16 46.44 69.82 53.53 45.99 67.85 51.48 44.81 68.23 51.54 46.87 67.84 52.72 46.23 67.05 53.81 2 0 6.71-999 ?-999 ?-999 ? OH7 1PE A 125 mPRO.A 91 46.56 67.49 50.34 47.55 67.32 50.36 44.64 66.25 49.34 44.80 65.40 50.22 45.68 67.36 49.16 46.65 67.07 48.02 3 0 -3.25-999 ?-999 ?-999 ? OH7 1PE A 125s mALA.A 92 43.58 66.27 48.53 43.59 66.99 47.84 43.04 63.91 48.47 42.59 63.00 49.14 42.51 65.30 48.67 41.40 65.55 47.70 2 0 -3.75-999 ?-999 ?-999 ? OH7 1PE A 125s mSER.A 93 43.87 63.72 47.45 43.92 64.48 46.80 45.99 62.94 46.77 46.18 64.13 46.53 44.65 62.51 47.31 43.95 61.47 46.47 2 0 5.58-999 ?-999 ?-999 ? C16 1PE A 125 mALA.A 94 46.91 62.00 46.62 46.60 61.07 46.82 48.28 63.09 44.89 47.56 62.79 43.94 48.25 62.30 46.19 49.06 61.03 46.06 2 0 6.85-999 ?-999 ?-999 ? C16 1PE A 125 mVAL^A 95 49.12 64.11 44.87 49.54 64.29 45.76 50.84 64.80 43.31 51.67 64.64 44.15 49.38 64.89 43.67 49.05 66.44 43.83 3 0 6.27-999 ?-999 ?-999 ? C16 1PE A 125 mASN^A 96 51.15 64.93 42.03 50.34 65.04 41.45 53.06 66.32 41.68 52.59 67.24 40.99 52.53 64.92 41.53 52.52 64.54 40.03 2 0 9.73-999 ?-999 ?-999 ? C16 1PE A 125 mVAL^A 97 53.96 66.54 42.64 54.23 65.74 43.17 55.56 68.15 41.83 56.63 67.52 41.81 54.49 67.87 42.87 54.97 68.12 44.31 3 0 10.64-999 ?-999 ?-999 ? C16 1PE A 125 mILE^A 98 55.22 69.06 40.93 54.40 69.58 41.19 56.57 70.69 39.60 57.28 71.02 38.64 55.97 69.28 39.67 55.07 69.04 38.45 3 0 13.27-999 ?-999 ?-999 ? C16 1PE A 125 mGLY^A 99 56.33 71.52 40.62 55.73 71.17 41.34 56.53 73.71 41.75 56.02 73.19 42.69 56.97 72.86 40.60-999.99-999.99-999.99 1 0 14.61-999 ?-999 ?-999 ? C16 1PE A 125 mLYS^A 100 56.77 75.02 41.62 57.09 75.26 40.70 56.00 77.31 42.09 56.29 77.71 40.95 56.59 76.02 42.66 57.93 76.33 43.33 2 0 15.13-999 ?-999 ?-999 ? C16 1PE A 125 mILE^A 101 55.15 77.94 42.90 54.84 77.38 43.67 55.84 80.28 43.03 56.27 80.36 44.20 54.71 79.31 42.68 53.45 79.64 43.48 3 0 15.83-999 ?-999 ?-999 ? C16 1PE A 125 mVAL^A 102 56.35 81.00 42.04 55.86 80.90 41.17 57.26 83.36 42.26 58.08 84.12 42.72 57.54 81.84 42.25 58.71 81.50 41.28 3 0 19.63-999 ?-999 ?-999 ? C16 1PE A 125 mGLU^A 103 56.12 83.78 41.71 55.61 83.06 41.25 54.21 85.15 41.93 53.56 84.33 41.28 55.69 85.18 41.78 55.98 85.95 40.49 2 0 21.15-999 ?-999 ?-999 ? C16 1PE A 125 mGLY~A 104 53.68 86.10 42.71 54.34 86.64 43.22 51.55 85.40 43.73 50.34 85.35 43.72 52.25 86.33 42.78-999.99-999.99-999.99 1 0 20.24-999 ?-999 ?-999 ? OH6 1PE A 125 mLEU~A 105 52.28 84.72 44.63 53.27 84.86 44.56 50.57 84.62 46.38 49.49 84.07 46.70 51.66 83.86 45.61 52.71 83.26 46.58 3 0 17.47-999 ?-999 ?-999 ? OH7 1PE A 125 mGLU~A 106 50.84 85.88 46.70 51.74 86.20 46.40 48.63 87.08 46.63 47.61 87.31 47.22 49.87 86.69 47.44 50.54 87.94 48.05 2 0 19.34-999 ?-999 ?-999 ? OH7 1PE A 125 mASP~A 107 48.68 87.15 45.29 49.61 87.05 44.93 46.45 86.18 44.59 45.28 86.36 44.33 47.47 87.35 44.47 47.78 87.47 42.95 2 0 19.33-999 ?-999 ?-999 ? OH6 1PE A 125 mLEU~A 108 46.91 84.98 44.93 47.86 84.98 45.26 44.85 83.80 45.71 43.83 83.31 45.32 46.08 83.79 44.83 46.92 82.55 45.06 3 0 15.55-999 ?-999 ?-999 ? OH6 1PE A 125 mLYS~A 109 44.96 84.37 46.90 45.88 84.69 47.14 42.70 85.37 47.22 41.59 85.28 47.71 43.83 84.49 47.78 44.26 85.09 49.13 2 0 16.02-999 ?-999 ?-999 ? C15 1PE A 125 mLYS~A 110 42.98 86.18 46.21 43.95 86.17 45.97 41.16 86.26 44.46 40.12 86.74 44.01 41.96 86.99 45.53 42.63 88.17 44.82 2 0 18.09-999 ?-999 ?-999 ? C15 1PE A 125 mILE~A 111 41.63 85.11 44.04 42.40 84.75 44.56 39.70 83.74 43.27 39.69 82.88 44.15 41.02 84.47 42.88 41.99 83.46 42.22 3 0 15.69-999 ?-999 ?-999 ? C15 1PE A 125 mLYS.A 112 38.62 84.03 42.57 38.77 84.69 41.83 37.10 82.23 42.01 37.63 82.11 40.87 37.35 83.43 42.87 36.21 84.44 42.64 2 0 15.05-999 ?-999 ?-999 ? C25 1PE A 125 mASP.A 113 36.27 81.32 42.52 36.04 81.49 43.48 35.07 80.65 40.51 34.28 81.60 40.56 35.76 80.19 41.73 34.72 79.36 42.50 2 0 12.51-999 ?-999 ?-999 ? C25 1PE A 125 mGLY.A 114 35.35 79.99 39.40 35.99 79.23 39.52 35.50 81.36 37.30 35.10 81.59 36.16 34.78 80.34 38.14-999.99-999.99-999.99 1 0 14.14-999 ?-999 ?-999 ? C25 1PE A 125 mGLU.A 115 36.58 81.94 37.80 36.77 81.70 38.75 38.06 82.09 35.90 38.47 80.96 36.14 37.38 82.87 36.99 38.45 83.58 37.80 2 0 16.13-999 ?-999 ?-999 ? C25 1PE A 125 mLYS^A 116 38.10 82.64 34.69 37.52 83.45 34.58 40.39 82.25 33.99 40.75 83.17 34.73 38.91 82.08 33.64 38.57 82.72 32.27 2 0 -17.10-999 ?-999 ?-999 ? C25 1PE A 125s mVAL^A 117 41.21 81.29 33.55 40.72 80.48 33.22 43.23 81.16 32.11 42.85 80.23 31.39 42.65 81.38 33.53 43.31 80.44 34.62 3 0 16.60-999 ?-999 ?-999 ? OH6 1PE A 125 mALA^A 118 44.15 82.04 31.73 44.22 82.82 32.35 46.34 81.37 30.98 46.97 81.93 31.90 44.99 81.89 30.51 45.15 83.19 29.83 2 0 19.21-999 ?-999 ?-999 ? OH6 1PE A 125 mVAL^A 119 46.71 80.21 30.44 46.03 79.87 29.79 48.97 79.78 29.69 48.75 79.43 28.51 47.95 79.50 30.76 47.70 77.96 30.87 3 0 18.13-999 ?-999 ?-999 ? OH6 1PE A 125 mARG^A 120 50.10 80.41 30.06 50.25 80.47 31.05 52.48 80.72 29.40 52.81 80.58 30.56 51.01 80.94 29.03 50.79 82.45 28.86 2 0 21.32-999 ?-999 ?-999 ? OH6 1PE A 125 mPHE^A 121 53.38 80.75 28.44 53.03 80.74 27.50 55.09 82.20 29.42 54.64 83.20 28.85 54.78 80.80 28.86 55.71 80.47 27.72 3 0 23.14-999 ?-999 ?-999 ? OH6 1PE A 125 mALA.A 122 55.86 82.27 30.50 56.15 81.38 30.85 57.06 84.39 30.16 57.85 83.86 29.37 56.23 83.56 31.11 56.96 83.37 32.43 2 0 24.15-999 ?-999 ?-999 ? OH6 1PE A 125 mSER.A 123 56.88 85.70 30.20 56.30 86.02 30.96 58.81 87.11 29.73 59.46 87.88 29.06 57.47 86.58 29.22 56.56 87.79 28.91 2 0 27.77-999 ?-999 ?-999 ? OH6 1PE A 125 mSER.A 124 59.18 86.71 30.93 58.52 86.13 31.40 60.93 85.95 32.40 60.21 84.95 32.62 60.47 87.08 31.48 60.33 88.38 32.27 2 0 28.74-999 ?-999 ?-999 ? OH6 1PE A 125 mHIS.B -2 62.53 89.83 48.61 62.42 89.35 47.74 62.39 89.66 51.09 61.79 88.59 50.92 62.71 90.56 49.90 61.85 91.84 49.95 3 0 24.90-999 ?-999 ?-999 ? C12 1PE B 125 mHIS.B -1 62.80 90.08 52.29 63.30 90.95 52.27 61.14 89.71 54.03 60.85 90.89 54.28 62.53 89.32 53.51 63.60 89.57 54.58 3 0 24.80-999 ?-999 ?-999 ? C12 1PE B 125 mHIS^B 0 60.29 88.70 54.15 60.66 87.82 53.86 59.07 88.76 56.17 59.95 88.06 56.69 58.95 88.85 54.66 58.05 87.72 54.14 3 0 22.36-999 ?-999 ?-999 ? OH2 1PE B 126 mMETB 1 58.20 89.46 56.89 57.62 90.07 56.36 56.68 89.25 58.71 55.97 90.25 58.68 58.13 89.32 58.33 58.83 90.49 59.02 2 0 19.76-999 ?-999 ?-999 ? OH2 1PE B 126 mARG^B 2 56.24 88.07 59.10 56.95 87.38 59.14 54.50 88.22 60.86 55.15 87.76 61.78 54.83 87.84 59.42 54.49 86.39 59.16 2 0 16.14-999 ?-999 ?-999 ? OH2 1PE B 126 mVAL^B 3 53.47 89.06 61.02 52.97 89.25 60.18 51.66 89.38 62.52 50.87 89.59 61.62 53.11 89.65 62.34 53.42 91.21 62.39 3 0 13.65-999 ?-999 ?-999 ? C14 1PE B 126 mGLU^B 4 51.29 88.77 63.66 52.05 88.48 64.25 49.41 89.68 64.88 50.14 90.09 65.79 49.87 88.57 63.97 49.63 87.20 64.62 2 0 10.02-999 ?-999 ?-999 ? OH2 1PE B 126 mLEU^B 5 48.18 90.14 64.62 47.77 89.71 63.81 46.27 90.44 65.95 45.41 89.99 65.20 47.48 91.15 65.39 47.03 92.31 64.50 3 0 8.17-999 ?-999 ?-999 ? C14 1PE B 126 mLEU^B 6 46.24 90.31 67.27 47.07 90.65 67.73 44.33 90.82 68.67 44.77 91.47 69.63 45.15 89.73 68.00 45.65 88.72 69.04 3 0 -4.64-999 ?-999 ?-999 ? C14 1PE B 126s mPHE.B 7 43.09 91.00 68.17 42.86 90.39 67.41 41.27 91.30 69.72 41.46 90.11 69.99 42.17 92.00 68.69 41.35 92.61 67.54 3 0 -4.61-999 ?-999 ?-999 ? C25 1PE B 126s mGLU.B 8 40.29 92.00 70.27 40.31 92.98 70.07 38.24 90.63 70.24 37.69 89.61 70.67 39.28 91.35 71.10 38.60 92.37 72.00 2 0 4.61-999 ?-999 ?-999 ? C25 1PE B 126 mSER.B 9 37.96 91.12 69.04 38.56 91.85 68.73 37.28 89.68 67.15 36.47 89.14 66.41 36.83 90.57 68.28 36.00 91.70 67.68 2 0 7.63-999 ?-999 ?-999 ? C12 1PE B 126 mGLY.B 10 38.59 89.54 66.99 39.15 89.97 67.70 40.63 88.92 65.81 41.25 89.39 66.77 39.13 88.81 65.87-999.99-999.99-999.99 1 0 5.43-999 ?-999 ?-999 ? OH2 1PE B 126 mLYS^B 11 41.22 88.48 64.69 40.60 88.12 64.00 42.99 88.55 63.05 42.20 88.09 62.24 42.66 88.54 64.53 43.33 87.34 65.21 2 0 -5.46-999 ?-999 ?-999 ? OH2 1PE B 126s mCYH^B 12 44.18 88.97 62.71 44.71 89.38 63.45 46.14 88.64 61.36 46.79 88.75 62.41 44.65 88.85 61.33 44.24 90.10 60.53 2 0 8.60-999 ?-999 ?-999 ? OH2 1PE B 126 mVAL^B 13 46.69 88.37 60.19 46.02 88.23 59.46 48.55 89.25 58.90 47.96 89.26 57.83 48.14 88.30 60.02 48.64 86.85 59.71 3 0 11.07-999 ?-999 ?-999 ? OH2 1PE B 126 mILE^B 14 49.57 90.05 59.17 49.90 89.99 60.12 51.58 90.47 57.81 52.27 89.88 58.62 50.14 90.93 58.15 50.10 92.40 58.58 3 0 14.58-999 ?-999 ?-999 ? OH2 1PE B 126 mASP^B 15 51.97 90.72 56.57 51.26 91.15 56.01 53.98 91.74 55.72 53.53 92.47 54.83 53.29 90.41 56.06 53.13 89.55 54.82 2 0 17.78-999 ?-999 ?-999 ? OH2 1PE B 126 mLEU^B 16 55.05 92.06 56.45 55.31 91.34 57.09 57.11 93.09 55.68 57.76 92.03 55.85 55.77 93.32 56.33 55.94 93.95 57.70 3 0 17.12-999 ?-999 ?-999 ? C12 1PE B 125 mASN^B 17 57.53 94.07 54.89 56.94 94.88 54.89 59.86 94.51 54.96 59.88 95.70 55.26 58.74 93.95 54.11 58.59 94.73 52.80 2 0 18.83-999 ?-999 ?-999 ? C12 1PE B 125 mGLU.B 18 60.79 93.65 55.35 60.71 92.76 54.91 62.90 94.96 55.76 63.77 95.47 56.49 61.84 94.00 56.32 62.49 92.73 56.85 2 0 20.82-999 ?-999 ?-999 ? C12 1PE B 125 mGLU.B 19 62.80 95.25 54.48 62.07 94.78 53.99 63.40 97.63 54.32 64.29 98.47 54.29 63.71 96.19 53.87 63.66 96.01 52.36 2 0 21.36-999 ?-999 ?-999 ? C12 1PE B 125 mTYR~B 20 62.17 97.89 54.76 61.56 97.10 54.76 62.27 99.50 56.62 62.15 98.65 57.50 61.78 99.22 55.21 60.26 99.36 55.17 3 0 18.04-999 ?-999 ?-999 ? C12 1PE B 125 mGLU~B 21 62.80 100.70 56.85 62.80 101.31 56.06 62.33 100.89 59.30 62.70 100.41 60.38 63.32 101.04 58.18 63.89 102.47 58.22 2 0 18.63-999 ?-999 ?-999 ? C12 1PE B 125 mVAL~B 22 61.09 101.33 59.08 60.93 101.71 58.17 59.77 99.76 60.46 59.45 99.41 61.58 60.07 101.22 60.13 58.76 101.99 59.78 3 0 15.75-999 ?-999 ?-999 ? C12 1PE B 125 mVAL~B 23 59.84 98.89 59.46 60.00 99.28 58.56 60.86 96.91 60.61 60.62 96.19 61.56 59.69 97.46 59.74 59.51 96.65 58.46 3 0 17.15-999 ?-999 ?-999 ? C12 1PE B 125 mLYS~B 24 62.10 97.24 60.30 62.19 97.79 59.46 63.10 97.29 62.60 63.45 96.57 63.54 63.22 96.81 61.15 64.56 97.36 60.63 2 0 20.65-999 ?-999 ?-999 ? C12 1PE B 125 mLEU~B 25 62.64 98.52 62.79 62.41 99.01 61.95 61.35 98.42 64.87 61.41 98.18 66.08 62.49 99.08 64.13 62.26 100.58 64.02 3 0 19.77-999 ?-999 ?-999 ? C12 1PE B 125 mLEU~B 26 60.29 98.12 64.14 60.35 98.39 63.18 59.55 96.08 65.25 59.15 95.70 66.32 59.15 97.43 64.74 58.01 97.29 63.76 3 0 16.98-999 ?-999 ?-999 ? C26 1PE B 126 mLYS~B 27 60.37 95.37 64.48 60.58 95.81 63.61 61.50 94.09 66.27 61.31 93.17 67.04 60.88 94.07 64.89 61.91 93.61 63.88 2 0 17.69-999 ?-999 ?-999 ? C26 1PE B 126 mGLU~B 28 62.22 95.15 66.60 62.24 95.85 65.89 61.92 95.53 69.00 62.25 95.30 70.14 62.91 95.27 67.88 63.90 96.45 67.85 2 0 17.97-999 ?-999 ?-999 ? OH7 1PE B 126 mLYS~B 29 60.74 96.07 68.67 60.61 96.21 67.69 58.66 95.34 70.00 57.97 95.41 71.02 59.73 96.40 69.72 59.05 97.74 69.38 2 0 14.78-999 ?-999 ?-999 ? C26 1PE B 126 mILE~B 30 58.51 94.40 69.06 59.08 94.53 68.26 58.16 92.35 70.24 59.35 92.07 70.20 57.59 93.31 69.21 57.32 92.61 67.85 3 0 12.46-999 ?-999 ?-999 ? OH7 1PE B 126 mPRO.B 31 57.33 91.86 71.18 57.86 91.28 71.80 55.46 93.39 72.08 56.12 93.86 73.03 55.87 92.07 71.40 55.53 90.90 72.34 3 0 9.67-999 ?-999 ?-999 ? OH7 1PE B 126 mPHE^B 32 54.37 93.98 71.64 53.99 93.56 70.81 52.33 95.13 72.08 51.80 94.34 71.28 53.80 95.14 72.30 54.46 96.47 71.84 3 0 8.22-999 ?-999 ?-999 ? C26 1PE B 126 mGLU^B 33 51.67 95.99 72.82 52.25 96.54 73.42 49.83 97.55 72.46 50.56 98.48 72.82 50.21 96.12 72.75 49.57 95.69 74.09 2 0 -5.51-999 ?-999 ?-999 ? C26 1PE B 126s mSER^B 34 48.65 97.72 71.90 48.17 96.88 71.70 46.60 99.06 71.71 46.01 98.09 72.17 48.13 99.04 71.62 48.63 99.51 70.25 2 0 7.26-999 ?-999 ?-999 ? C26 1PE B 126 mVAL^B 35 45.99 100.14 71.24 46.62 100.82 70.87 44.12 100.84 69.92 44.71 101.74 69.39 44.53 100.31 71.28 44.13 101.33 72.35 3 0 8.52-999 ?-999 ?-999 ? C26 1PE B 126 mVAL^B 36 43.06 100.26 69.40 42.56 99.69 70.05 41.68 101.58 67.91 40.87 101.83 68.78 42.65 100.43 68.05 41.94 99.10 67.63 3 0 10.21-999 ?-999 ?-999 ? C15 1PE B 126 mASN^B 37 41.77 102.24 66.76 42.60 102.03 66.24 40.38 102.73 64.92 41.16 102.07 64.22 40.80 103.17 66.30 41.48 104.54 66.23 2 0 7.89-999 ?-999 ?-999 ? C23 1PE B 125 mTHR^B 38 39.17 103.12 64.51 38.63 103.55 65.23 38.35 104.26 62.48 38.01 105.24 63.12 38.67 102.94 63.15 37.45 101.99 63.10 2 0 7.71-999 ?-999 ?-999 ? C13 1PE B 125 mTRP.B 39 38.54 104.30 61.18 38.90 103.44 60.80 37.71 104.95 59.05 38.45 104.70 58.12 38.25 105.47 60.38 39.51 106.32 60.18 3 0 6.02-999 ?-999 ?-999 ? C13 1PE B 125 mGLY.B 40 36.39 104.83 58.97 35.87 105.26 59.71 36.28 102.70 57.96 36.41 102.16 59.06 35.78 104.11 57.88-999.99-999.99-999.99 1 0 9.32-999 ?-999 ?-999 ? C13 1PE B 125 mGLU.B 41 36.62 102.10 56.82 36.47 102.67 56.01 38.71 100.70 56.83 39.38 100.00 56.05 37.17 100.72 56.81 36.58 99.94 55.65 2 0 9.86-999 ?-999 ?-999 ? OH2 1PE B 125 mGLU^B 42 39.25 101.47 57.76 38.58 102.08 58.20 40.70 101.25 59.65 39.95 101.88 60.37 40.65 101.44 58.13 41.32 102.77 57.79 2 0 -7.05-999 ?-999 ?-999 ? OH3 1PE B 125s mILE^B 43 41.57 100.37 60.11 42.01 99.84 59.38 43.24 100.81 61.75 44.13 100.61 60.94 41.85 100.17 61.54 41.86 98.69 61.92 3 0 7.70-999 ?-999 ?-999 ? OH3 1PE B 125 mTYR^B 44 43.47 101.59 62.79 42.67 101.80 63.35 45.12 102.12 64.50 44.20 102.19 65.30 44.84 102.07 63.03 45.10 103.46 62.38 3 0 -6.02-999 ?-999 ?-999 ? C23 1PE B 125s mPHE^B 45 46.40 102.02 64.82 47.03 101.92 64.05 48.26 102.54 66.32 49.07 102.31 65.42 46.83 102.07 66.21 46.69 100.70 66.87 3 0 8.10-999 ?-999 ?-999 ? C23 1PE B 125 mSER^B 46 48.56 103.17 67.45 47.82 103.22 68.12 50.89 102.59 67.96 50.54 101.55 68.52 49.90 103.72 67.64 49.88 104.78 68.75 2 0 9.57-999 ?-999 ?-999 ? C23 1PE B 125 mTHR.B 47 52.14 102.83 67.61 52.26 103.69 67.10 54.35 102.74 68.60 54.36 103.95 68.53 53.24 101.94 67.94 53.82 101.28 66.68 2 0 12.69-999 ?-999 ?-999 ? C23 1PE B 125 mPRO.B 48 55.28 102.04 69.30 55.07 101.07 69.37 57.64 103.03 68.95 58.74 103.35 69.41 56.49 102.66 69.90 56.94 101.62 70.90 3 0 14.99-999 ?-999 ?-999 ? C26 1PE B 126 mVAL.B 49 57.36 103.04 67.66 56.41 102.79 67.46 57.93 104.70 65.97 56.83 104.85 65.45 58.33 103.38 66.62 58.36 102.29 65.53 3 0 15.66-999 ?-999 ?-999 ? C22 1PE B 125 mASN.B 50 58.84 105.65 65.98 59.70 105.37 66.42 59.62 107.22 64.29 60.77 107.45 64.56 58.62 106.97 65.42 58.83 108.00 66.55 2 0 14.71-999 ?-999 ?-999 ? C22 1PE B 125 mVAL.B 51 59.17 107.15 63.03 58.19 106.93 62.97 59.28 108.26 60.86 58.25 107.86 60.30 60.01 107.35 61.85 60.31 106.01 61.15 3 0 14.83-999 ?-999 ?-999 ? C22 1PE B 125 mGLN.B 52 59.79 109.47 60.62 60.66 109.64 61.09 59.33 110.14 58.21 58.42 110.33 57.39 59.12 110.43 59.72 59.54 111.88 60.07 2 0 13.89-999 ?-999 ?-999 ? C22 1PE B 125 mLYS.B 53 60.54 109.69 57.86 61.17 109.57 58.63 60.12 108.20 55.96 59.93 107.23 56.69 60.89 109.40 56.47 62.40 109.12 56.35 2 0 15.35-999 ?-999 ?-999 ? C12 1PE B 125 mMETB 54 59.67 108.26 54.71 59.90 109.11 54.23 59.50 106.69 52.80 59.53 107.48 51.89 58.92 107.14 54.12 57.46 107.55 53.87 2 0 13.60-999 ?-999 ?-999 ? C12 1PE B 125 mGLU.B 55 59.88 105.42 52.69 59.76 104.88 53.52 59.39 104.70 50.33 59.72 104.84 49.16 60.42 104.89 51.43 61.11 103.55 51.67 2 0 16.04-999 ?-999 ?-999 ? C12 1PE B 125 mASN.B 56 58.16 104.36 50.71 58.04 104.33 51.70 55.80 104.84 50.11 54.76 104.26 50.41 57.08 104.06 49.75 56.83 102.52 49.71 2 0 14.06-999 ?-999 ?-999 ? C12 1PE B 125 mPRO^B 57 55.86 106.19 50.06 56.71 106.61 49.75 53.63 106.82 49.39 53.97 106.93 48.19 54.67 106.91 50.48 55.17 108.34 50.60 3 0 11.34-999 ?-999 ?-999 ? C12 1PE B 125 mARG^B 58 52.38 106.61 49.80 52.28 106.53 50.79 50.07 107.34 49.38 49.72 107.31 50.56 51.26 106.49 48.88 50.79 105.04 48.76 2 0 10.21-999 ?-999 ?-999 ? C12 1PE B 125 mGLU.B 59 49.42 108.04 48.46 49.81 107.98 47.54 46.94 108.09 48.36 45.84 108.58 48.58 48.22 108.81 48.79 48.33 110.21 48.16 2 0 8.81-999 ?-999 ?-999 ? OH2 1PE B 125 mVAL.B 60 47.11 106.93 47.74 48.07 106.73 47.53 46.61 104.65 47.63 47.80 104.39 47.32 46.03 106.03 47.38 45.61 106.19 45.90 3 0 9.46-999 ?-999 ?-999 ? OH2 1PE B 125 mVAL.B 61 45.78 103.78 48.19 44.86 104.16 48.36 45.12 101.42 48.03 44.07 101.79 47.51 46.14 102.42 48.55 46.37 102.27 50.11 3 0 9.56-999 ?-999 ?-999 ? OH2 1PE B 125 mGLU.B 62 45.50 100.15 48.12 46.43 100.07 48.49 44.13 98.28 48.95 44.71 98.35 50.02 44.69 98.99 47.73 45.54 97.99 46.94 2 0 12.15-999 ?-999 ?-999 ? OH2 1PE B 125 mILE.B 63 43.03 97.58 48.75 42.61 97.71 47.85 43.58 95.74 50.19 44.29 95.16 49.34 42.48 96.70 49.78 41.24 95.92 49.27 3 0 12.76-999 ?-999 ?-999 ? OH2 1PE B 125 mGLY.B 64 43.76 95.58 51.49 43.13 96.09 52.08 46.12 95.41 52.31 46.99 94.78 52.93 44.81 94.73 51.98-999.99-999.99-999.99 1 0 13.35-999 ?-999 ?-999 ? OH2 1PE B 125 mASP^B 65 46.30 96.68 51.90 45.54 97.10 51.42 47.67 97.62 53.66 46.67 97.86 54.32 47.57 97.34 52.17 47.76 98.61 51.41 2 0 11.28-999 ?-999 ?-999 ? OH2 1PE B 125 mVAL^B 66 48.90 97.52 54.14 49.54 97.09 53.51 50.20 99.18 55.25 51.18 99.13 54.48 49.30 97.96 55.45 50.04 96.85 56.24 3 0 10.05-999 ?-999 ?-999 ? C12 1PE B 125 mGLY^B 67 49.82 100.27 55.92 48.97 100.14 56.43 51.04 101.91 57.30 50.43 101.61 58.33 50.52 101.52 55.94-999.99-999.99-999.99 1 0 7.54-999 ?-999 ?-999 ? C12 1PE B 125 mTYR^B 68 52.19 102.58 57.30 52.69 102.55 56.43 52.42 104.78 58.23 52.82 105.34 57.17 52.65 103.29 58.48 54.12 103.03 58.71 3 0 7.98-999 ?-999 ?-999 ? C12 1PE B 125 mTRP^B 69 51.72 105.39 59.18 51.49 104.76 59.92 52.12 107.61 60.19 51.82 107.52 61.43 51.33 106.81 59.16 49.84 106.91 59.47 3 0 -5.87-999 ?-999 ?-999 ? C12 1PE B 125s mPRO~B 70 53.20 108.30 59.74 53.31 108.34 58.75 53.42 109.88 61.78 53.81 109.82 62.95 54.10 108.94 60.74 55.14 109.68 59.87 3 0 8.88-999 ?-999 ?-999 ? C22 1PE B 125 mPRO~B 71 52.44 110.71 61.39 52.16 110.65 60.43 51.33 110.95 63.63 51.41 111.50 64.74 51.86 111.64 62.38 50.74 112.35 61.60 3 0 7.90-999 ?-999 ?-999 ? C15 1PE B 125 mGLY~B 72 50.81 109.73 63.50 50.81 109.40 62.56 51.20 107.81 65.10 50.83 107.02 65.98 50.30 108.98 64.67-999.99-999.99-999.99 1 0 7.14-999 ?-999 ?-999 ? C23 1PE B 125 mLYS.B 73 52.37 107.69 64.48 52.56 108.46 63.87 52.48 105.25 64.47 52.68 104.24 65.15 53.28 106.55 64.68 53.94 106.61 66.06 2 0 9.74-999 ?-999 ?-999 ? C23 1PE B 125 mALA^B 74 51.57 105.27 63.50 51.69 105.99 62.82 50.61 103.28 62.39 50.85 103.61 61.24 50.49 104.31 63.47 49.14 105.02 63.31 2 0 7.43-999 ?-999 ?-999 ? C23 1PE B 125 mLEU^B 75 50.31 102.04 62.75 50.28 101.89 63.74 48.64 101.12 61.32 47.73 101.25 62.13 50.05 101.01 61.76 50.38 99.62 62.23 3 0 8.48-999 ?-999 ?-999 ? OH3 1PE B 125 mCYH^B 76 48.45 101.07 60.02 49.28 100.86 59.49 46.77 100.11 58.52 47.51 99.79 57.61 47.14 101.29 59.42 47.14 102.57 58.58 2 0 6.34-999 ?-999 ?-999 ? C12 1PE B 125 mLEU^B 77 45.60 99.51 58.76 45.09 99.89 59.54 43.95 98.84 57.12 42.94 99.24 57.67 45.12 98.41 57.95 44.67 97.28 58.87 3 0 8.77-999 ?-999 ?-999 ? C12 1PE B 125 mPHE^B 78 44.08 98.73 55.80 44.93 98.29 55.52 42.32 98.02 54.27 42.84 97.23 53.48 43.09 99.21 54.85 43.78 100.01 53.75 3 0 8.36-999 ?-999 ?-999 ? OH2 1PE B 125 mPHE.B 79 41.06 97.89 54.65 40.76 98.58 55.30 39.03 97.32 53.37 38.17 96.56 52.93 40.24 96.81 54.14 39.85 95.85 55.25 3 0 11.57-999 ?-999 ?-999 ? OH2 1PE B 125 mGLY.B 80 39.01 98.64 53.16 39.76 99.13 53.59 38.17 100.79 52.41 39.26 101.27 52.80 37.96 99.29 52.37-999.99-999.99-999.99 1 0 11.19-999 ?-999 ?-999 ? OH2 1PE B 125 mLYS.B 81 37.13 101.54 52.08 36.27 101.03 52.01 37.32 103.73 53.17 36.69 103.35 54.14 37.24 102.97 51.85 36.08 103.46 50.99 2 0 9.74-999 ?-999 ?-999 ? OH2 1PE B 125 mTHR.B 82 38.13 104.79 53.20 38.74 104.86 52.42 37.12 106.84 53.94 36.70 106.92 52.77 38.10 105.74 54.31 39.47 106.42 54.53 2 0 7.03-999 ?-999 ?-999 ? OH2 1PE B 125 mPRO.B 83 36.78 107.73 54.91 37.10 107.52 55.84 36.60 109.88 53.54 35.90 110.75 53.07 36.01 108.93 54.58 35.85 109.63 55.92 3 0 8.96-999 ?-999 ?-999 ? OH2 1PE B 125 mMETB 84 37.87 109.74 53.17 38.34 108.94 53.55 37.91 110.63 50.84 37.93 111.61 50.09 38.49 110.72 52.26 40.00 110.51 52.19 2 0 8.27-999 ?-999 ?-999 ? OH2 1PE B 125 mSER.B 85 37.42 109.45 50.46 37.46 108.73 51.15 35.94 108.08 49.07 36.14 107.09 49.77 36.88 109.28 49.13 38.03 109.11 48.13 2 0 10.94-999 ?-999 ?-999 ? OH2 1PE B 125 mASP.B 86 34.89 108.21 48.25 34.82 109.12 47.84 34.30 106.36 46.68 33.65 105.36 46.36 33.95 107.12 47.98 32.51 107.66 47.89 2 0 13.71-999 ?-999 ?-999 ? OH2 1PE B 125 mASP.B 87 35.32 106.82 45.95 35.78 107.62 46.34 37.06 105.45 44.72 37.38 104.67 43.83 35.70 106.17 44.69 35.58 107.16 43.51 2 0 14.93-999 ?-999 ?-999 ? OH2 1PE B 125 mLYS.B 88 37.87 105.69 45.76 37.59 106.45 46.35 39.44 104.99 47.46 38.87 105.80 48.19 39.07 104.90 45.99 40.25 105.31 45.08 2 0 12.22-999 ?-999 ?-999 ? OH2 1PE B 125 mILE.B 89 40.38 104.15 47.87 40.71 103.53 47.16 41.98 105.20 49.37 43.11 105.00 48.90 40.85 104.17 49.26 41.34 102.79 49.72 3 0 8.82-999 ?-999 ?-999 ? OH2 1PE B 125 mGLN.B 90 41.65 106.33 50.00 40.71 106.36 50.34 42.85 107.65 51.66 41.94 108.00 52.41 42.59 107.42 50.17 41.99 108.68 49.55 2 0 6.77-999 ?-999 ?-999 ? OH2 1PE B 125 mPRO.B 91 44.09 107.42 52.11 44.73 107.03 51.44 44.38 109.22 53.74 44.37 110.02 52.78 44.44 107.73 53.49 45.87 107.21 53.64 3 0 -3.19-999 ?-999 ?-999 ? OH2 1PE B 125s mALA.B 92 44.31 109.60 54.99 44.31 108.85 55.65 45.38 111.82 54.81 45.18 112.96 54.37 44.25 111.00 55.36 44.24 111.11 56.89 2 0 -3.99-999 ?-999 ?-999 ? OH2 1PE B 125s mSER.B 93 46.58 111.28 54.88 46.60 110.43 55.40 48.66 110.69 53.96 48.36 109.57 54.35 47.76 111.87 54.27 48.43 112.91 55.19 2 0 6.04-999 ?-999 ?-999 ? C12 1PE B 125 mALA.B 94 49.75 110.90 53.24 49.99 111.86 53.10 50.88 108.81 53.84 51.18 109.20 54.96 50.49 109.76 52.73 51.71 110.21 51.92 2 0 7.19-999 ?-999 ?-999 ? C12 1PE B 125 mVAL^B 95 50.83 107.52 53.52 50.45 107.35 52.61 52.38 105.71 53.69 52.44 105.66 52.44 51.28 106.46 54.42 50.14 105.52 54.79 3 0 6.36-999 ?-999 ?-999 ? C12 1PE B 125 mASN^B 96 53.31 105.18 54.47 53.25 105.44 55.43 53.71 102.91 53.77 53.43 102.27 54.76 54.31 104.29 53.92 55.50 104.26 54.87 2 0 9.71-999 ?-999 ?-999 ? C12 1PE B 125 mVAL^B 97 53.48 102.45 52.53 53.71 103.09 51.80 54.05 100.07 52.49 54.93 99.90 51.64 52.93 101.10 52.32 52.15 100.95 51.02 3 0 10.71-999 ?-999 ?-999 ? C12 1PE B 125 mILE^B 98 54.01 99.39 53.63 53.17 99.54 54.16 54.73 97.02 54.05 55.59 96.17 54.28 55.08 98.53 54.09 55.51 98.89 55.53 3 0 13.15-999 ?-999 ?-999 ? C12 1PE B 125 mGLY^B 99 53.48 96.69 53.75 52.86 97.45 53.53 51.67 95.09 53.38 51.03 95.99 52.80 53.10 95.30 53.76-999.99-999.99-999.99 1 0 14.43-999 ?-999 ?-999 ? C12 1PE B 125 mLYS^B 100 51.21 93.88 53.66 51.84 93.34 54.23 49.28 92.50 54.29 49.94 91.78 55.02 49.93 93.38 53.22 50.11 92.53 51.96 2 0 15.00-999 ?-999 ?-999 ? C12 1PE B 125 mILE^B 101 47.96 92.59 54.35 47.59 93.33 53.80 46.98 90.38 54.40 46.43 90.37 53.29 47.15 91.68 55.16 45.77 92.30 55.46 3 0 15.69-999 ?-999 ?-999 ? C12 1PE B 125 mVAL^B 102 47.50 89.31 55.00 47.80 89.49 55.94 46.72 86.91 54.91 46.48 85.90 54.25 47.62 88.01 54.32 49.09 87.50 54.25 3 0 15.49-999 ?-999 ?-999 ? OH2 1PE B 126 mGLU^B 103 46.24 87.09 56.15 46.67 87.85 56.64 44.28 87.14 57.56 44.74 88.11 58.17 45.19 86.25 56.72 45.77 85.14 57.62 2 0 12.14-999 ?-999 ?-999 ? OH2 1PE B 126 mGLY~B 104 43.01 86.78 57.60 42.76 86.06 56.95 41.44 88.69 58.03 40.88 89.42 58.85 42.07 87.38 58.51-999.99-999.99-999.99 1 0 10.11-999 ?-999 ?-999 ? OH2 1PE B 126 mLEU~B 105 41.51 88.99 56.73 41.98 88.32 56.16 39.46 90.35 56.55 38.96 91.47 56.78 40.95 90.22 56.20 41.15 90.28 54.67 3 0 13.28-999 ?-999 ?-999 ? OH2 1PE B 126 mGLU~B 106 38.74 89.20 56.57 39.27 88.38 56.38 36.96 89.45 58.36 35.83 89.83 58.68 37.28 89.20 56.87 36.61 87.88 56.42 2 0 13.01-999 ?-999 ?-999 ? OH2 1PE B 126 mASP~B 107 37.92 89.22 59.24 38.74 88.80 58.84 37.75 91.09 60.89 37.15 91.57 61.85 37.78 89.57 60.67 38.93 88.97 61.55 2 0 9.84-999 ?-999 ?-999 ? OH2 1PE B 126 mLEU~B 108 38.43 91.85 60.02 38.71 91.38 59.19 37.46 94.13 60.43 37.43 95.10 61.18 38.71 93.25 60.32 39.71 93.82 59.32 3 0 12.06-999 ?-999 ?-999 ? OH2 1PE B 126 mLYS~B 109 36.42 93.76 59.70 36.58 92.96 59.13 34.44 94.32 61.10 33.54 95.09 61.39 35.16 94.47 59.75 34.23 93.98 58.62 2 0 14.53-999 ?-999 ?-999 ? OH2 1PE B 126 mLYS~B 110 34.83 93.35 61.93 35.57 92.78 61.57 34.96 93.94 64.30 34.49 94.01 65.45 34.23 93.15 63.22 34.25 91.64 63.60 2 0 12.37-999 ?-999 ?-999 ? OH2 1PE B 126 mILE~B 111 36.13 94.52 63.97 36.40 94.47 63.01 36.32 96.56 65.31 36.13 97.38 64.41 36.90 95.17 64.99 38.40 95.31 64.63 3 0 11.11-999 ?-999 ?-999 ? C25 1PE B 126 mLYS.B 112 36.09 96.81 66.61 36.35 96.05 67.21 36.57 99.01 67.64 37.61 98.61 68.19 35.51 98.04 67.12 34.52 97.72 68.26 2 0 12.02-999 ?-999 ?-999 ? C25 1PE B 126 mASP.B 113 36.30 100.32 67.48 35.53 100.54 66.88 37.24 101.00 69.61 36.27 100.65 70.27 37.09 101.32 68.15 36.44 102.69 68.11 2 0 12.05-999 ?-999 ?-999 ? C13 1PE B 125 mGLY.B 114 38.44 101.18 70.12 39.12 101.46 69.44 39.25 99.61 71.93 39.69 99.43 73.08 38.72 100.99 71.54-999.99-999.99-999.99 1 0 10.93-999 ?-999 ?-999 ? C25 1PE B 126 mGLU.B 115 39.26 98.65 71.01 38.96 98.92 70.09 41.19 97.32 71.55 41.87 98.05 70.85 39.69 97.29 71.39 39.35 96.24 70.32 2 0 7.32-999 ?-999 ?-999 ? C25 1PE B 126 mLYS^B 116 41.69 96.52 72.47 40.98 96.10 73.04 43.58 95.40 71.50 42.79 94.63 70.92 43.13 96.29 72.63 43.46 95.67 74.00 2 0 4.70-999 ?-999 ?-999 ? C15 1PE B 126 mVAL^B 117 44.84 95.59 71.12 45.32 96.36 71.55 46.83 94.30 70.70 47.63 95.09 71.20 45.47 94.76 70.15 45.62 95.45 68.79 3 0 4.28-999 ?-999 ?-999 ? C15 1PE B 126 mALA^B 118 47.09 93.02 70.53 46.33 92.49 70.16 49.11 92.20 69.53 48.60 91.56 68.59 48.39 92.45 70.86 48.21 91.17 71.70 2 0 4.39-999 ?-999 ?-999 ? C15 1PE B 126 mVAL^B 119 50.34 92.72 69.46 50.66 93.15 70.31 52.26 91.68 68.53 53.04 91.82 69.49 51.15 92.68 68.27 51.76 94.07 67.90 3 0 8.15-999 ?-999 ?-999 ? C15 1PE B 126 mARG^B 120 52.25 90.61 67.74 51.60 90.66 66.98 53.72 89.03 66.66 53.15 89.25 65.61 53.10 89.46 67.95 52.24 88.31 68.51 2 0 10.13-999 ?-999 ?-999 ? OH7 1PE B 126 mPHE^B 121 54.83 88.31 66.73 55.29 88.32 67.62 54.30 86.42 65.31 53.84 85.78 66.28 55.29 87.56 65.53 56.71 87.00 65.69 3 0 13.36-999 ?-999 ?-999 ? C14 1PE B 126 mALA.B 122 53.93 86.18 64.05 54.31 86.80 63.36 53.67 83.74 64.13 54.88 83.54 64.02 53.05 85.09 63.75 52.66 85.09 62.28 2 0 12.22-999 ?-999 ?-999 ? OH2 1PE B 126 mSER.B 123 52.81 82.81 64.55 51.86 83.11 64.55 53.34 80.44 63.87 53.84 79.31 64.08 53.25 81.46 64.98 52.31 80.95 66.07 2 0 12.42-999 ?-999 ?-999 ? OH2 1PE B 126 mSER.B 124 52.87 80.82 62.70 52.32 81.66 62.72 53.51 80.99 60.33 53.63 82.24 60.42 53.14 80.07 61.49 51.94 79.18 61.14 2 0 14.05-999 ?-999 ?-999 ? OH2 1PE B 126 mHIS.C -4 29.33 135.91 86.59 29.49 136.45 87.41 30.38 134.74 84.57 30.43 134.83 83.33 29.10 135.09 85.33 28.10 135.80 84.38 3 0 10.93-999 ?-999 ?-999 ? NI NI C 125 mHIS.C -3 31.41 134.30 85.29 31.20 134.16 86.26 33.29 132.63 84.88 32.80 131.86 85.73 32.72 134.05 84.68 33.77 135.12 85.11 3 0 8.06-999 ?-999 ?-999 ? NI NI C 125 mHIS.C -2 34.30 132.32 84.07 34.56 133.09 83.48 36.48 131.29 83.89 36.82 132.41 83.55 34.99 131.02 84.02 34.52 130.22 82.80 3 0 7.31-999 ?-999 ?-999 ? NI NI C 125 mHIS.C -1 37.33 130.27 84.09 36.88 129.40 84.27 39.38 129.93 82.74 39.03 128.84 82.26 38.80 130.43 84.04 39.50 129.68 85.16 3 0 -6.40-999 ?-999 ?-999 ? NI NI C 125s mHIS^C 0 40.28 130.73 82.17 40.44 131.57 82.68 42.48 130.52 81.18 42.88 131.29 82.04 40.97 130.39 80.93 40.52 131.34 79.80 3 0 9.54-999 ?-999 ?-999 ? NI NI C 125 mMETC 1 43.27 129.74 80.46 42.76 129.12 79.86 45.27 130.15 79.15 44.85 129.55 78.17 44.73 129.76 80.53 45.20 128.38 80.87 2 0 11.48-999 ?-999 ?-999 ? NI NI C 125 mARG^C 2 46.17 131.14 79.07 46.39 131.59 79.94 48.08 130.74 77.66 48.92 130.69 78.60 46.78 131.53 77.81 47.05 133.04 77.74 2 0 14.45-999 ?-999 ?-999 ? NI NI C 125 mVAL^C 3 48.24 130.12 76.50 47.52 130.32 75.83 49.97 129.73 74.92 49.29 129.94 73.92 49.34 129.26 76.21 48.88 127.79 76.04 3 0 17.59-999 ?-999 ?-999 ? NI NI C 125 mGLU^C 4 51.29 129.89 74.93 51.72 129.77 75.83 52.58 128.92 73.10 53.12 128.04 73.80 52.04 130.20 73.74 53.16 131.17 74.07 2 0 20.11-999 ?-999 ?-999 ? OH6 1PE B 125 mLEU^C 5 52.39 128.84 71.78 51.81 129.56 71.41 53.99 128.39 70.07 53.71 129.21 69.19 52.97 127.80 70.96 51.90 127.10 70.11 3 0 17.40-999 ?-999 ?-999 ? OH6 1PE B 125 mLEU^C 6 55.23 127.98 70.30 55.33 127.29 71.02 56.81 127.49 68.58 57.30 126.43 68.95 56.33 128.53 69.56 57.45 128.93 70.52 3 0 19.35-999 ?-999 ?-999 ? OH6 1PE B 125 mPHE.C 7 56.69 127.82 67.30 56.28 128.72 67.16 58.45 127.44 65.70 59.00 128.36 66.27 57.12 126.92 66.23 56.09 126.89 65.10 3 0 17.95-999 ?-999 ?-999 ? OH6 1PE B 125 mGLU.C 8 58.95 126.83 64.63 58.42 126.04 64.33 59.88 128.48 63.03 60.66 129.42 62.98 60.17 127.28 63.97 60.85 126.11 63.24 2 0 20.26-999 ?-999 ?-999 ? C15 1PE B 125 mSER.C 9 58.77 128.46 62.32 58.20 127.66 62.52 57.49 130.56 61.88 57.16 131.49 61.18 58.43 129.49 61.34 57.72 128.85 60.15 2 0 20.37-999 ?-999 ?-999 ? OH6 1PE B 125 mGLY.C 10 57.00 130.41 63.10 57.35 129.62 63.61 55.63 130.97 65.01 56.25 130.10 65.59 56.03 131.36 63.60-999.99-999.99-999.99 1 0 20.10-999 ?-999 ?-999 ? OH6 1PE B 125 mLYS^C 11 54.60 131.63 65.54 54.19 132.32 64.94 52.68 131.86 66.94 52.24 132.70 66.14 54.11 131.36 66.86 55.02 132.06 67.90 2 0 19.39-999 ?-999 ?-999 ? OH6 1PE B 125 mCYH^C 12 51.95 131.36 67.91 52.41 130.66 68.46 50.33 131.72 69.65 51.15 131.19 70.43 50.60 131.82 68.15 49.59 131.00 67.33 2 0 18.48-999 ?-999 ?-999 ? OH6 1PE B 125 mVAL^C 13 49.19 132.28 70.04 48.68 132.75 69.31 47.36 131.60 71.36 46.54 131.98 70.51 48.74 132.21 71.42 48.66 133.58 72.13 3 0 19.40-999 ?-999 ?-999 ? C16 1PE B 125 mILE^C 14 47.10 130.66 72.27 47.86 130.43 72.86 45.22 130.29 73.74 45.99 130.46 74.68 45.76 130.04 72.34 45.78 128.52 72.03 3 0 17.07-999 ?-999 ?-999 ? C16 1PE B 125 mASP^C 15 43.92 130.34 73.86 43.42 130.28 72.99 42.49 129.21 75.43 41.59 128.85 74.65 43.28 130.48 75.13 42.34 131.68 75.04 2 0 15.55-999 ?-999 ?-999 ? NI NI C 125 mLEU^C 16 42.79 128.57 76.56 43.43 129.04 77.17 41.26 127.35 78.02 41.52 128.02 79.02 42.21 127.27 76.85 43.29 126.17 77.03 3 0 14.63-999 ?-999 ?-999 ? NI NI C 125 mASN^C 17 40.09 126.71 77.89 39.96 126.22 77.03 39.45 125.70 80.02 39.51 124.51 79.73 39.10 126.75 78.98 37.67 126.55 78.42 2 0 12.60-999 ?-999 ?-999 ? NI NI C 125 mGLU.C 18 39.68 126.16 81.26 39.51 127.14 81.37 39.07 124.32 82.89 39.38 123.44 83.70 40.14 125.26 82.33 40.75 126.06 83.44 2 0 10.97-999 ?-999 ?-999 ? NI NI C 125 mGLU.C 19 37.82 124.52 82.46 37.70 125.32 81.88 36.99 122.21 82.28 36.49 121.23 82.81 36.74 123.62 82.83 35.40 124.14 82.29 2 0 12.03-999 ?-999 ?-999 ? NI NI C 125 mTYR~C 20 37.76 122.11 81.19 38.20 122.96 80.89 39.04 120.07 81.22 40.13 120.64 81.49 37.92 120.82 80.53 38.16 120.99 79.02 3 0 15.49-999 ?-999 ?-999 ? NI NI C 125 mGLU~C 21 38.79 118.81 81.54 37.87 118.52 81.28 41.11 117.87 81.44 42.18 117.97 82.03 39.79 117.93 82.19 39.24 116.51 82.31 2 0 17.08-999 ?-999 ?-999 ? NI NI C 125 mVAL~C 22 41.05 117.68 80.12 40.13 117.57 79.75 43.16 118.92 79.50 44.42 118.88 79.54 42.31 117.64 79.34 42.06 117.23 77.86 3 0 15.79-999 ?-999 ?-999 ? C16 1PE B 125 mVAL~C 23 42.48 120.06 79.64 41.49 119.95 79.56 43.84 121.38 81.25 45.00 121.82 81.34 43.15 121.35 79.88 42.20 122.56 79.70 3 0 16.02-999 ?-999 ?-999 ? NI NI C 125 mLYS~C 24 43.15 120.86 82.25 42.22 120.60 82.00 45.00 119.85 83.57 46.03 120.21 84.12 43.73 120.70 83.61 42.71 120.08 84.56 2 0 14.76-999 ?-999 ?-999 ? NI NI C 125 mLEU~C 25 44.93 118.72 82.86 44.05 118.58 82.41 47.18 118.34 81.93 48.36 118.18 82.27 46.04 117.78 82.77 45.58 116.45 82.20 3 0 18.38-999 ?-999 ?-999 ? NI NI C 125 mLEU~C 26 46.84 118.96 80.81 45.87 118.89 80.57 48.59 120.74 80.81 49.82 120.87 80.72 47.83 119.69 80.00 47.17 120.36 78.78 3 0 17.95-999 ?-999 ?-999 ? C16 1PE B 125 mLYS~C 27 47.86 121.50 81.61 46.88 121.32 81.59 49.64 121.94 83.27 50.67 122.56 83.39 48.50 122.52 82.45 47.46 123.21 83.33 2 0 16.13-999 ?-999 ?-999 ? NI NI C 125 mGLU~C 28 49.46 120.74 83.82 48.56 120.33 83.63 51.70 119.61 83.86 52.70 119.27 84.46 50.48 120.09 84.64 49.89 118.87 85.36 2 0 18.23-999 ?-999 ?-999 ? NI NI C 125 mLYS~C 29 51.60 119.51 82.53 50.71 119.79 82.18 53.53 120.17 81.09 54.65 119.94 80.61 52.70 119.04 81.69 52.18 118.13 80.59 2 0 21.19-999 ?-999 ?-999 ? OH6 1PE B 125 mILE~C 30 53.02 121.40 81.13 52.09 121.44 81.49 54.93 122.89 81.62 54.75 122.96 82.84 53.79 122.57 80.68 52.83 123.78 80.46 3 0 20.44-999 ?-999 ?-999 ? NI NI C 125 mPRO.C 31 56.14 123.18 81.05 56.82 123.38 81.75 56.80 121.86 78.97 57.40 121.01 79.59 56.53 123.22 79.64 57.84 124.01 79.71 3 0 22.51-999 ?-999 ?-999 ? OH6 1PE B 125 mPHE^C 32 56.36 121.66 77.74 55.78 122.39 77.38 56.86 120.85 75.51 56.50 121.96 75.11 56.73 120.48 76.98 55.74 119.31 77.17 3 0 19.87-999 ?-999 ?-999 ? OH6 1PE B 125 mGLU^C 33 57.42 119.92 74.74 57.65 119.08 75.24 57.03 118.92 72.55 56.76 117.85 73.11 57.67 120.08 73.31 59.18 120.16 73.00 2 0 18.06-999 ?-999 ?-999 ? OH6 1PE B 125 mSER^C 34 56.81 119.14 71.29 57.04 120.07 71.00 56.73 118.43 68.96 57.61 119.26 68.77 56.27 118.13 70.39 54.76 117.99 70.50 2 0 14.84-999 ?-999 ?-999 ? C15 1PE B 125 mVAL^C 35 56.19 117.69 68.00 55.55 117.01 68.35 55.17 118.03 65.83 54.17 117.34 66.09 56.48 117.86 66.57 57.30 116.65 66.02 3 0 13.20-999 ?-999 ?-999 ? C15 1PE B 125 mVAL.C 36 55.17 118.95 64.89 56.09 119.32 64.72 53.72 118.56 62.90 54.65 118.13 62.22 53.99 119.39 64.16 54.18 120.88 63.82 3 0 10.84-999 ?-999 ?-999 ? C15 1PE B 125 mASN^C 37 52.44 118.31 62.65 51.84 118.49 63.43 50.82 118.71 60.88 50.21 119.41 61.70 51.95 117.82 61.36 51.48 116.36 61.46 2 0 8.14-999 ?-999 ?-999 ? C15 1PE B 125 mTHR^C 38 50.53 118.67 59.57 51.14 118.11 59.01 48.44 118.49 58.25 48.85 117.45 57.70 49.39 119.39 59.04 49.88 120.53 58.11 2 0 7.50-999 ?-999 ?-999 ? C15 1PE B 125 mTRP.C 39 47.18 118.89 58.18 47.00 119.75 58.67 45.26 119.23 56.87 44.35 119.74 57.54 46.17 118.18 57.47 45.41 117.27 58.44 3 0 -6.08-999 ?-999 ?-999 ? C15 1PE B 125s mGLY.C 40 45.56 119.67 55.65 46.17 119.07 55.12 45.41 122.09 56.13 46.56 122.15 56.59 45.02 120.95 55.17-999.99-999.99-999.99 1 0 9.41-999 ?-999 ?-999 ? C15 1PE B 125 mGLU.C 41 44.44 122.94 56.47 43.55 122.73 56.07 44.33 123.75 58.82 43.62 124.48 59.50 44.67 124.07 57.36 43.92 125.27 56.84 2 0 9.85-999 ?-999 ?-999 ? OH7 1PE B 125 mGLU^C 42 44.90 122.63 59.27 45.38 122.12 58.56 46.28 121.81 60.95 46.93 121.09 60.17 44.84 122.19 60.63 43.93 120.96 60.79 2 0 -7.12-999 ?-999 ?-999 ? OH6 1PE B 125s mILE^C 43 46.78 122.29 62.09 46.18 122.95 62.54 47.79 121.00 63.79 46.95 121.35 64.60 48.10 121.88 62.60 48.88 123.10 63.11 3 0 7.75-999 ?-999 ?-999 ? OH6 1PE B 125 mTYR^C 44 48.49 119.89 63.93 49.15 119.71 63.20 49.52 118.39 65.59 50.45 118.20 64.82 48.24 119.02 65.10 47.16 117.95 64.81 3 0 6.17-999 ?-999 ?-999 ? OH6 1PE B 125 mPHE^C 45 49.54 118.08 66.88 48.70 118.28 67.38 50.32 116.70 68.75 49.36 117.03 69.44 50.71 117.50 67.51 51.79 118.56 67.85 3 0 8.68-999 ?-999 ?-999 ? OH6 1PE B 125 mSER^C 46 51.09 115.66 69.02 51.83 115.50 68.37 51.29 115.51 71.46 52.13 116.42 71.45 50.86 114.82 70.19 51.58 113.47 70.05 2 0 10.30-999 ?-999 ?-999 ? OH6 1PE B 125 mTHR.C 47 50.64 115.11 72.54 49.98 114.38 72.37 51.00 114.52 74.81 50.58 113.37 74.53 50.86 115.67 73.84 49.67 116.62 74.32 2 0 13.14-999 ?-999 ?-999 ? OH6 1PE B 125 mPRO.C 48 51.58 114.80 75.97 51.90 115.74 76.09 50.47 113.51 77.80 50.60 113.10 78.93 51.70 113.74 76.97 52.86 114.24 77.86 3 0 16.35-999 ?-999 ?-999 ? OH6 1PE B 125 mVAL.C 49 49.28 113.77 77.27 49.33 114.06 76.31 47.08 112.75 77.24 46.89 112.93 76.02 48.04 113.64 78.03 47.43 115.02 78.32 3 0 15.68-999 ?-999 ?-999 ? C26 1PE B 125 mASN.C 50 46.50 111.79 77.95 46.71 111.81 78.92 44.25 110.74 77.98 44.08 110.08 78.98 45.62 110.80 77.33 46.25 109.40 77.38 2 0 14.86-999 ?-999 ?-999 ? C26 1PE B 125 mVAL.C 51 43.29 111.45 77.40 43.60 111.87 76.55 41.00 111.21 76.82 40.95 111.87 75.78 41.93 111.61 77.94 41.64 113.09 78.32 3 0 14.92-999 ?-999 ?-999 ? C26 1PE B 125 mGLN.C 52 40.23 110.16 77.00 40.33 109.72 77.89 37.97 110.47 76.01 37.38 110.69 74.97 39.32 109.74 75.96 39.17 108.21 75.97 2 0 13.96-999 ?-999 ?-999 ? C16 1PE B 125 mLYS.C 53 37.51 110.86 77.20 38.13 110.63 77.95 36.28 113.00 76.94 37.23 113.72 77.21 36.24 111.56 77.38 35.81 111.53 78.86 2 0 15.33-999 ?-999 ?-999 ? C16 1PE B 125 mMETC 54 35.24 113.43 76.25 34.51 112.75 76.14 33.93 115.45 76.23 32.81 114.94 76.04 35.19 114.79 75.70 35.19 114.75 74.16 2 0 13.61-999 ?-999 ?-999 ? C16 1PE B 125 mGLU.C 55 34.11 116.55 76.95 35.07 116.77 77.13 32.30 118.13 76.33 31.08 118.35 76.41 32.98 117.33 77.43 33.41 118.27 78.56 2 0 16.20-999 ?-999 ?-999 ? C16 1PE B 125 mASN.C 56 33.06 118.58 75.33 34.02 118.30 75.42 32.93 118.81 72.83 33.67 119.45 72.08 32.55 119.39 74.21 33.06 120.85 74.33 2 0 14.19-999 ?-999 ?-999 ? C16 1PE B 125 mPRO^C 57 32.47 117.58 72.52 31.88 117.16 73.20 32.16 117.63 70.08 30.99 117.97 70.18 32.86 116.95 71.25 32.36 115.52 71.41 3 0 11.47-999 ?-999 ?-999 ? C16 1PE B 125 mARG^C 58 32.91 117.87 69.00 33.85 117.55 69.08 32.86 117.82 66.57 34.03 117.50 66.45 32.39 118.53 67.82 32.89 119.99 67.72 2 0 10.20-999 ?-999 ?-999 ? OH7 1PE B 125 mGLU.C 59 31.94 117.60 65.64 31.02 117.90 65.90 32.36 118.01 63.25 32.81 117.69 62.16 32.24 116.98 64.37 31.18 115.94 64.05 2 0 8.83-999 ?-999 ?-999 ? OH7 1PE B 125 mVAL.C 60 31.97 119.25 63.55 31.44 119.31 64.39 32.83 121.46 63.69 32.42 121.56 64.84 32.27 120.41 62.74 31.01 121.00 62.02 3 0 9.41-999 ?-999 ?-999 ? OH7 1PE B 125 mVAL.C 61 33.76 122.27 63.23 33.99 122.12 62.26 34.42 124.62 63.33 34.06 124.70 62.17 34.38 123.27 64.07 35.79 122.79 64.59 3 0 9.45-999 ?-999 ?-999 ? OH7 1PE B 125 mGLU.C 62 34.85 125.68 64.03 35.11 125.46 64.97 36.36 127.49 63.37 37.21 127.06 64.16 34.94 127.02 63.47 34.10 127.97 64.34 2 0 12.05-999 ?-999 ?-999 ? OH7 1PE B 125 mILE.C 63 36.64 128.38 62.40 35.89 128.58 61.77 38.42 129.45 63.68 37.65 130.07 64.43 37.96 128.99 62.29 38.02 130.19 61.32 3 0 12.74-999 ?-999 ?-999 ? OH7 1PE B 125 mGLY.C 64 39.64 129.08 64.05 40.12 128.50 63.39 40.01 128.52 66.45 40.60 128.66 67.50 40.23 129.49 65.31-999.99-999.99-999.99 1 0 13.23-999 ?-999 ?-999 ? OH7 1PE B 125 mASP^C 65 39.17 127.52 66.27 38.70 127.53 65.38 40.25 125.69 67.58 41.07 125.38 66.67 38.97 126.51 67.31 37.84 125.57 66.97 2 0 11.21-999 ?-999 ?-999 ? OH7 1PE B 125 mVAL^C 66 40.43 125.39 68.87 39.77 125.84 69.47 40.79 123.21 69.84 39.88 123.27 70.65 41.48 124.48 69.36 42.23 125.09 70.51 3 0 10.21-999 ?-999 ?-999 ? C16 1PE B 125 mGLY^C 67 41.17 122.07 69.28 41.89 122.16 68.59 41.58 119.83 70.25 42.76 119.94 69.97 40.57 120.80 69.68-999.99-999.99-999.99 1 0 7.74-999 ?-999 ?-999 ? C16 1PE B 125 mTYR^C 68 41.10 118.89 71.04 40.16 119.06 71.33 41.26 116.53 70.78 40.04 116.36 70.84 41.89 117.74 71.45 41.78 117.54 72.93 3 0 7.99-999 ?-999 ?-999 ? C16 1PE B 125 mTRP^C 69 42.10 115.72 70.15 43.05 116.00 70.29 42.28 113.30 70.00 43.50 113.03 69.90 41.74 114.55 69.34 42.32 114.69 67.92 3 0 -5.87-999 ?-999 ?-999 ? C16 1PE B 125s mPRO~C 70 41.41 112.57 70.71 40.45 112.83 70.62 42.76 110.39 70.86 43.74 109.99 71.43 41.90 111.46 71.56 40.62 110.87 72.14 3 0 8.89-999 ?-999 ?-999 ? C26 1PE B 125 mPRO~C 71 42.42 109.95 69.63 41.61 110.38 69.23 44.72 109.23 68.80 45.53 108.33 68.91 43.23 108.90 68.97 42.51 108.69 67.62 3 0 8.03-999 ?-999 ?-999 ? C13 1PE B 125 mGLY~C 72 45.07 110.51 68.63 44.30 111.14 68.58 46.99 111.68 69.74 48.12 112.25 69.72 46.47 110.93 68.54-999.99-999.99-999.99 1 0 7.66-999 ?-999 ?-999 ? C26 1PE B 125 mLYS.C 73 46.17 111.70 70.79 45.35 111.13 70.67 46.84 113.87 71.59 47.75 114.46 72.15 46.44 112.47 71.99 47.53 111.78 72.83 2 0 9.76-999 ?-999 ?-999 ? C26 1PE B 125 mALA^C 74 46.13 114.42 70.60 45.23 114.01 70.43 45.93 116.83 70.14 44.69 116.87 70.21 46.63 115.53 69.83 46.53 115.22 68.32 2 0 7.59-999 ?-999 ?-999 ? OH6 1PE B 125 mLEU^C 75 46.73 117.89 70.31 47.69 117.67 70.50 46.10 119.65 68.76 47.06 119.48 68.04 46.20 119.26 70.22 47.11 120.25 70.92 3 0 8.65-999 ?-999 ?-999 ? OH6 1PE B 125 mCYH^C 76 44.95 120.20 68.35 44.31 120.37 69.09 44.29 121.97 66.81 43.42 122.46 67.54 44.67 120.51 66.94 43.48 119.65 66.42 2 0 6.46-999 ?-999 ?-999 ? C16 1PE B 125 mLEU^C 77 44.86 122.65 65.81 45.47 122.11 65.23 43.92 124.21 64.28 44.53 123.90 63.29 44.59 124.07 65.60 45.87 124.88 65.59 3 0 8.88-999 ?-999 ?-999 ? C16 1PE B 125 mPHE^C 78 42.68 124.70 64.28 42.33 124.95 65.18 41.93 126.31 62.53 41.32 127.17 63.12 41.93 124.86 63.04 40.51 124.32 63.24 3 0 8.37-999 ?-999 ?-999 ? OH7 1PE B 125 mPHE.C 79 42.63 126.56 61.43 43.10 125.76 61.05 42.21 127.96 59.42 42.45 128.96 58.72 42.69 127.90 60.85 44.13 128.46 60.97 3 0 11.59-999 ?-999 ?-999 ? OH7 1PE B 125 mGLY.C 80 41.51 126.90 58.98 41.47 126.16 59.65 40.39 125.40 57.46 40.38 124.60 58.39 40.87 126.82 57.66-999.99-999.99-999.99 1 0 11.32-999 ?-999 ?-999 ? OH7 1PE B 125 mLYS.C 81 40.03 125.06 56.23 40.18 125.77 55.54 40.51 122.63 55.99 41.71 122.80 55.68 39.47 123.76 55.93 38.73 123.81 54.57 2 0 9.82-999 ?-999 ?-999 ? OH7 1PE B 125 mTHR.C 82 40.04 121.48 56.46 39.14 121.56 56.90 40.34 119.59 55.01 39.33 119.97 54.43 40.73 120.23 56.34 40.33 119.22 57.44 2 0 7.14-999 ?-999 ?-999 ? OH7 1PE B 125 mPRO.C 83 41.11 118.58 54.56 41.93 118.41 55.10 39.42 117.12 53.46 38.85 116.74 52.44 40.78 117.79 53.39 41.89 116.76 53.35 3 0 8.84-999 ?-999 ?-999 ? C14 1PE B 125 mMETC 84 38.88 116.98 54.66 39.42 117.37 55.40 36.48 117.14 54.28 35.50 116.61 53.79 37.60 116.30 54.83 37.36 116.14 56.33 2 0 8.31-999 ?-999 ?-999 ? OH7 1PE B 125 mSER.C 85 36.69 118.46 54.35 37.66 118.70 54.34 35.59 120.28 53.16 36.61 120.72 52.65 35.65 119.47 54.43 35.85 120.44 55.65 2 0 10.02-999 ?-999 ?-999 ? OH7 1PE B 125 mASP.C 87 32.46 122.60 52.52 32.17 121.67 52.75 31.74 124.08 54.38 30.98 124.92 54.83 31.69 123.77 52.88 30.23 123.57 52.46 2 0 15.09-999 ?-999 ?-999 ? OH7 1PE B 125 mLYS.C 88 32.62 123.43 55.13 33.20 122.80 54.61 34.05 123.08 57.07 34.72 122.39 56.33 32.71 123.63 56.58 31.53 122.97 57.32 2 0 12.28-999 ?-999 ?-999 ? OH7 1PE B 125 mILE.C 89 34.46 123.38 58.29 33.88 124.01 58.81 35.32 121.53 59.49 34.62 121.56 60.51 35.70 122.80 58.78 36.47 123.72 59.73 3 0 8.89-999 ?-999 ?-999 ? OH7 1PE B 125 mGLN.C 90 35.79 120.40 58.97 36.42 120.53 58.21 36.62 118.31 59.93 37.43 117.88 59.09 35.40 119.10 59.48 34.68 118.30 58.39 2 0 6.72-999 ?-999 ?-999 ? OH7 1PE B 125 mPRO.C 91 36.75 118.09 61.25 36.09 118.54 61.85 37.59 115.76 61.28 36.48 115.38 60.91 37.81 117.23 61.73 37.69 117.36 63.24 3 0 -3.20-999 ?-999 ?-999 ? OH7 1PE B 125s mALA.C 92 38.67 114.96 61.31 39.50 115.40 61.66 37.61 112.74 61.63 36.89 111.92 61.04 38.62 113.58 60.87 39.99 113.00 60.95 2 0 -4.07-999 ?-999 ?-999 ? OH7 1PE B 125s mSER.C 93 37.60 112.92 62.96 38.41 113.39 63.30 36.33 113.55 64.94 37.12 114.50 65.04 36.51 112.49 63.83 36.84 111.11 64.43 2 0 6.03-999 ?-999 ?-999 ? C16 1PE B 125 mALA.C 94 35.33 113.37 65.80 34.83 112.51 65.68 36.30 114.79 67.57 37.15 113.94 67.92 35.03 114.38 66.81 33.99 113.86 67.79 2 0 7.30-999 ?-999 ?-999 ? C16 1PE B 125 mVAL^C 95 36.43 116.09 67.81 35.77 116.66 67.32 36.76 117.35 69.88 35.68 117.88 69.71 37.46 116.61 68.74 38.41 117.58 68.01 3 0 6.46-999 ?-999 ?-999 ? C16 1PE B 125 mASN^C 96 37.42 117.41 71.03 38.26 116.88 71.05 37.39 119.64 71.92 38.62 119.92 71.93 36.93 118.20 72.15 37.53 117.62 73.43 2 0 9.85-999 ?-999 ?-999 ? C16 1PE B 125 mVAL^C 97 36.44 120.55 71.70 35.50 120.20 71.74 36.94 122.63 72.77 36.00 122.83 73.53 36.77 121.94 71.43 35.77 122.63 70.50 3 0 10.82-999 ?-999 ?-999 ? C16 1PE B 125 mILE^C 98 38.20 122.96 73.05 38.81 122.92 72.26 39.17 124.75 74.46 39.58 125.18 75.54 38.64 123.34 74.38 39.72 122.36 74.92 3 0 13.28-999 ?-999 ?-999 ? C16 1PE B 125 mGLY^C 99 39.15 125.48 73.35 38.79 125.00 72.54 39.70 127.43 71.94 39.12 126.89 70.99 39.62 126.85 73.32-999.99-999.99-999.99 1 0 14.63-999 ?-999 ?-999 ? C16 1PE B 125 mLYS^C 100 40.45 128.53 71.85 40.98 128.73 72.67 41.90 129.90 70.47 42.60 130.26 71.43 40.49 129.36 70.67 39.48 130.56 70.79 2 0 15.11-999 ?-999 ?-999 ? C16 1PE B 125 mILE^C 101 42.31 129.98 69.21 41.74 129.47 68.56 43.19 132.24 68.97 42.19 132.72 68.43 43.49 130.74 68.84 43.92 130.40 67.41 3 0 15.75-999 ?-999 ?-999 ? OH7 1PE B 125 mVAL^C 102 43.99 132.97 69.75 44.79 132.48 70.10 44.65 135.36 69.41 44.33 136.54 69.25 43.66 134.37 70.05 43.51 134.64 71.56 3 0 19.54-999 ?-999 ?-999 ? OH7 1PE B 125 mGLU^C 103 45.82 134.87 69.02 45.93 133.89 69.21 47.66 134.79 67.52 47.95 133.68 67.90 46.85 135.71 68.39 47.73 136.39 69.44 2 0 20.90-999 ?-999 ?-999 ? OH7 1PE B 125 mGLY~C 104 47.96 135.26 66.33 47.53 136.14 66.12 48.15 133.65 64.42 48.83 132.83 63.81 48.82 134.56 65.40-999.99-999.99-999.99 1 0 19.88-999 ?-999 ?-999 ? OH7 1PE B 125 mLEU~C 105 46.83 133.75 64.24 46.39 134.49 64.76 46.74 132.82 61.97 46.98 131.77 61.40 46.11 132.83 63.36 44.64 133.20 63.23 3 0 17.11-999 ?-999 ?-999 ? OH7 1PE B 125 mGLU~C 106 47.02 133.99 61.43 46.78 134.78 61.99 49.10 133.53 60.05 49.55 133.05 59.02 47.64 134.05 60.10 47.49 135.47 59.53 2 0 18.89-999 ?-999 ?-999 ? OH7 1PE B 125 mASP~C 107 49.83 133.57 61.16 49.41 134.10 61.90 51.02 131.34 61.05 51.97 130.70 60.66 51.15 132.87 61.25 51.83 133.06 62.64 2 0 18.95-999 ?-999 ?-999 ? OH6 1PE B 125 mLEU~C 108 49.85 130.76 61.32 49.10 131.38 61.53 49.92 128.72 59.88 50.47 127.63 59.71 49.74 129.28 61.30 48.42 128.83 61.92 3 0 15.11-999 ?-999 ?-999 ? OH6 1PE B 125 mLYS~C 109 49.54 129.52 58.88 49.17 130.40 59.19 51.13 128.94 57.06 51.43 128.31 56.06 49.66 129.15 57.46 49.01 130.24 56.59 2 0 15.82-999 ?-999 ?-999 ? OH6 1PE B 125 mLYS~C 110 52.05 129.49 57.85 51.66 129.96 58.64 54.17 128.13 58.15 55.34 127.88 57.85 53.49 129.40 57.59 54.20 130.60 58.22 2 0 17.78-999 ?-999 ?-999 ? OH6 1PE B 125 mILE~C 111 53.47 127.34 58.97 52.49 127.56 59.04 54.10 125.03 58.82 53.07 124.68 58.24 54.10 126.26 59.71 53.36 125.94 61.03 3 0 15.28-999 ?-999 ?-999 ? OH6 1PE B 125 mLYS.C 112 55.24 124.37 58.73 55.97 124.76 59.29 55.40 121.90 58.73 55.81 121.92 59.89 55.40 123.18 57.89 56.71 123.28 57.12 2 0 14.49-999 ?-999 ?-999 ? C15 1PE B 125 mASP.C 113 54.95 120.80 58.14 54.54 120.94 57.24 56.47 119.25 59.30 57.44 119.61 58.64 55.05 119.50 58.81 54.69 118.36 57.85 2 0 12.08-999 ?-999 ?-999 ? C15 1PE B 125 mGLY.C 114 56.59 118.69 60.49 55.73 118.55 60.97 58.53 119.37 61.87 59.46 119.08 62.59 57.88 118.31 61.01-999.99-999.99-999.99 1 0 13.92-999 ?-999 ?-999 ? C15 1PE B 125 mGLU.C 115 58.02 120.60 61.81 57.33 120.74 61.10 58.29 121.23 64.19 57.29 120.62 64.54 58.48 121.64 62.73 57.77 122.97 62.46 2 0 15.66-999 ?-999 ?-999 ? C15 1PE B 125 mLYS^C 116 59.27 121.58 65.03 60.08 121.95 64.58 58.21 122.48 67.00 58.13 123.56 66.46 59.17 121.43 66.46 60.51 121.61 67.12 2 0 16.76-999 ?-999 ?-999 ? C15 1PE B 125 mVAL^C 117 57.49 122.14 68.06 57.49 121.18 68.31 57.12 123.07 70.25 57.22 122.02 70.85 56.77 123.13 68.77 55.23 122.95 68.56 3 0 16.26-999 ?-999 ?-999 ? OH6 1PE B 125 mALA^C 118 57.23 124.25 70.85 57.22 125.03 70.23 56.07 124.91 72.84 55.50 125.86 72.31 57.36 124.37 72.29 58.53 125.29 72.63 2 0 18.84-999 ?-999 ?-999 ? OH6 1PE B 125 mVAL^C 119 55.59 124.28 73.90 56.18 123.54 74.23 54.63 125.29 75.86 55.27 124.67 76.74 54.32 124.63 74.53 53.43 123.38 74.78 3 0 18.25-999 ?-999 ?-999 ? OH6 1PE B 125 mARG^C 120 54.20 126.54 76.01 53.57 126.84 75.29 53.46 128.20 77.69 52.53 128.54 76.99 54.60 127.38 77.13 55.70 128.33 76.64 2 0 21.00-999 ?-999 ?-999 ? NI NI C 125 mPHE^C 121 53.54 128.56 78.96 54.26 128.08 79.47 52.88 130.89 78.82 54.03 131.24 78.55 52.66 129.57 79.53 52.93 129.73 81.03 3 0 17.56-999 ?-999 ?-999 ? NI NI C 125 mALA.C 122 51.80 131.61 78.46 50.91 131.21 78.69 52.16 133.95 78.84 52.14 133.64 80.02 52.00 132.90 77.78 50.83 133.26 76.90 2 0 17.79-999 ?-999 ?-999 ? NI NI C 125 mSER.C 123 52.31 135.19 78.42 52.53 135.26 77.45 50.68 136.65 79.60 49.85 136.67 78.68 52.16 136.34 79.33 52.84 137.55 78.73 2 0 17.20-999 ?-999 ?-999 ? NI NI C 125