HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 08-DEC-09 3KZP COMPND PUTATIVE DIGUANYLATE CYCLASE/PHOSPHODIESTERASE; COMPND 3 CHAIN: A, B; COMPND 4 SYNONYM: LMO0111 PROTEIN; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: LISTERIA MONOCYTOGENES; SOURCE 3 ORGANISM_TAXID: 1639; SOURCE 4 GENE: LMO0111; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21-CODONPLUS(DE3)-RIPL; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PMCSG7 AUTHOR M.M.KLIMECKA,M.CHRUSZCZ,M.D.ZIMMERMAN,M.KUDRITSKA,A.SAVCHENKO, AUTHOR 2 A.EDWARDS,A.JOACHIMIAK,W.MINOR,MIDWEST CENTER FOR STRUCTURAL AUTHOR 3 GENOMICS (MCSG) HET MSE A 107 8 HET MSE A 160 8 HET MSE A 213 8 HET MSE B 4 5 HET MSE B 107 8 HET MSE B 160 8 HET MSE B 213 8 HET CL A 236 1 HET CL A 237 1 HET CL A 238 1 HET CL A 239 1 HET CA A 240 1 HET CAC A 241 5 HET CL B 236 1 HET CA B 237 1 HET CL B 238 1 HET CAC B 239 5 SITE 1 AC1 4 SER A 222 ILE A 223 HOH A 294 HOH A 343 SITE 1 AC2 4 LEU A 28 ASN A 78 HOH A 280 HOH A 382 SITE 1 AC3 2 SER A 150 SER B 150 SITE 1 AC4 5 PHE A 176 ASN A 178 ILE A 179 HOH A 371 SITE 1 AC5 6 GLU A 25 ASN A 78 GLU A 106 ASP A 147 SITE 1 AC6 4 ARG A 74 HOH A 320 HOH A 470 HOH A 507 SITE 1 AC7 3 LEU B 28 ASN B 78 HOH B 271 SITE 1 AC8 6 GLU B 25 ASN B 78 GLU B 106 ASP B 147 SITE 1 AC9 4 PHE B 85 TYR B 86 ILE B 87 HIS B 117 SITE 1 BC1 2 ARG B 74 HOH B 267 mLYS.A 5 41.99 66.06 24.05 42.43 66.61 24.76 41.87 63.78 22.98 41.67 63.06 22.00 41.32 65.23 23.00 41.55 65.90 21.63 2 0 14.17-999 ?-999 ?-999 ? CL CL A 237 mPHE.A 6 42.60 63.38 24.03 42.71 64.07 24.75 42.74 61.38 25.40 42.54 62.01 26.43 43.18 62.05 24.10 44.72 62.10 24.10 3 0 10.71-999 ?-999 ?-999 ? CL CL A 237 mGLN^A 7 42.58 60.07 25.34 42.60 59.69 24.42 43.17 57.94 26.47 43.60 57.49 25.39 42.41 59.27 26.53 40.92 59.03 26.74 2 0 10.07-999 ?-999 ?-999 ? CL CL A 237 mLEU^A 8 43.31 57.28 27.61 42.97 57.76 28.41 42.92 54.84 27.79 41.97 54.92 28.60 43.93 55.96 27.64 44.88 55.86 28.82 3 0 8.22-999 ?-999 ?-999 ? CL CL A 237 mPHE^A 9 43.12 53.81 26.98 43.78 53.98 26.25 43.39 51.57 27.69 44.64 51.77 27.57 42.42 52.56 27.17 41.84 52.06 25.87 3 0 8.57-999 ?-999 ?-999 ? CL CL A 237 mILE^A 10 42.85 50.50 28.26 41.87 50.56 28.42 43.14 48.09 27.91 41.95 47.92 27.72 43.65 49.34 28.61 43.65 48.98 30.12 3 0 9.61-999 ?-999 ?-999 ? CL CL A 237 mGLN^A 11 44.05 47.23 27.46 44.99 47.56 27.53 44.37 44.83 27.78 45.56 44.56 27.65 43.69 45.92 26.94 44.10 45.79 25.50 2 0 9.85-999 ?-999 ?-999 ? CA CA A 240 mPRO^A 12 43.60 44.17 28.60 42.66 44.50 28.69 44.63 42.02 28.29 43.89 41.75 27.36 44.16 43.04 29.30 42.95 42.51 30.07 3 0 11.83-999 ?-999 ?-999 ? CA CA A 240 mLYS^A 13 45.86 41.50 28.45 46.38 41.89 29.21 46.15 39.09 28.22 46.79 38.72 29.20 46.38 40.44 27.59 47.86 40.72 27.26 2 0 10.78-999 ?-999 ?-999 ? CA CA A 240 mLEU^A 14 45.28 38.31 27.59 45.00 38.66 26.69 45.39 35.87 27.43 45.27 35.70 26.21 44.77 37.09 28.12 43.27 37.03 27.94 3 0 12.71-999 ?-999 ?-999 ? O2 CAC A 241 mASP.A 15 45.98 35.00 28.24 45.99 35.27 29.20 45.54 32.89 27.10 44.48 32.67 27.65 46.57 33.75 27.77 47.17 32.96 28.91 2 0 12.58-999 ?-999 ?-999 ? O2 CAC A 241 mVAL.A 16 45.88 32.35 25.94 46.85 32.46 25.69 44.45 30.40 25.81 43.28 30.04 25.70 44.91 31.68 25.11 45.45 31.40 23.66 3 0 15.92-999 ?-999 ?-999 ? CL CL A 236 mLEU.A 17 45.33 29.75 26.56 46.16 30.26 26.77 44.36 28.39 28.38 43.51 27.54 28.65 45.05 28.38 27.01 46.35 27.53 27.03 3 0 16.13-999 ?-999 ?-999 ? CL CL A 236 mGLN.A 18 44.70 29.33 29.24 45.33 30.02 28.89 43.47 30.61 31.02 42.78 30.67 32.04 44.15 29.31 30.61 45.23 28.87 31.61 2 0 16.03-999 ?-999 ?-999 ? O2 CAC A 241 mGLY.A 19 43.64 31.64 30.19 44.35 31.51 29.50 43.37 33.78 31.36 42.76 34.78 31.58 42.86 32.85 30.28-999.99-999.99-999.99 1 0 15.14-999 ?-999 ?-999 ? O2 CAC A 241 mASN.A 20 44.48 33.47 32.02 44.85 32.56 31.84 45.57 35.78 32.28 45.96 35.79 31.10 45.07 34.44 32.96 46.20 33.80 33.74 2 0 12.08-999 ?-999 ?-999 ? O2 CAC A 241 mILE^A 21 45.56 36.86 33.06 45.20 36.68 33.98 47.51 38.31 32.71 48.08 38.31 33.81 46.01 38.19 32.62 45.39 39.37 33.41 3 0 10.04-999 ?-999 ?-999 ? O2 CAC A 241 mVAL^A 22 48.19 38.38 31.58 47.65 38.47 30.74 50.16 39.71 31.94 51.07 39.87 32.75 49.64 38.32 31.63 50.21 37.77 30.34 3 0 6.72-999 ?-999 ?-999 ? O2 CAC A 241 mGLU^A 23 49.56 40.70 31.28 48.82 40.41 30.67 48.76 42.90 30.84 47.81 42.32 30.32 49.94 42.08 31.41 51.24 42.38 30.64 2 0 6.74-999 ?-999 ?-999 ? O2 CAC A 241 mTYR^A 24 48.81 44.23 31.02 49.54 44.55 31.61 48.58 46.04 29.41 49.59 46.60 29.76 47.85 45.12 30.39 47.17 46.00 31.41 3 0 10.17-999 ?-999 ?-999 ? O2 CAC A 241 mGLU^A 25 48.01 46.27 28.24 47.17 45.75 28.07 47.73 48.46 27.34 46.49 48.44 27.39 48.54 47.17 27.28 48.52 46.58 25.88 2 0 -6.92-999 ?-999 ?-999 ? CA CA A 240s mILE^A 26 48.46 49.55 27.38 49.43 49.33 27.43 47.82 51.38 25.94 48.80 51.34 25.19 47.93 50.92 27.37 48.86 51.87 28.08 3 0 6.28-999 ?-999 ?-999 ? CL CL A 237 mLEU^A 27 46.63 51.83 25.58 45.96 51.86 26.31 45.81 53.64 24.18 44.97 54.00 24.99 46.37 52.23 24.21 45.38 51.31 23.54 3 0 3.79-999 ?-999 ?-999 ? CL CL A 237 mLEU^A 28 46.30 54.43 23.24 47.06 54.04 22.72 44.45 55.71 22.21 44.31 55.01 21.19 45.77 55.75 23.00 46.79 56.55 22.16 3 0 -4.19-999 ?-999 ?-999 ? CL CL A 237s mARG^A 29 43.49 56.50 22.64 43.72 56.99 23.48 41.84 58.06 21.93 42.26 58.83 22.79 42.23 56.61 21.93 41.13 55.78 22.58 2 0 7.46-999 ?-999 ?-999 ? CL CL A 237 mASP.A 30 41.06 58.44 20.94 40.91 57.72 20.26 39.21 59.88 21.82 38.91 58.94 22.58 40.46 59.82 20.91 40.15 60.27 19.46 2 0 10.69-999 ?-999 ?-999 ? CL CL A 237 mASP.A 31 38.49 60.99 21.73 38.87 61.67 21.10 35.98 60.89 21.66 34.93 61.46 21.91 37.25 61.17 22.50 37.19 62.59 23.10 2 0 14.09-999 ?-999 ?-999 ? CL CL A 237 mSER.A 32 36.09 60.03 20.65 36.98 59.58 20.59 33.83 59.02 20.39 34.01 58.36 21.45 34.98 59.78 19.73 35.45 58.97 18.51 2 0 15.49-999 ?-999 ?-999 ? CL CL A 237 mALA.A 33 32.67 59.14 19.74 32.68 59.79 18.98 31.89 56.93 20.10 31.63 56.19 21.06 31.48 58.38 20.11 30.36 58.63 19.12 2 0 18.23-999 ?-999 ?-999 ? CL CL A 237 mVAL.A 34 32.57 56.52 19.04 32.57 57.15 18.26 34.76 55.53 19.02 35.28 56.00 18.00 33.25 55.22 19.06 32.83 54.29 17.92 3 0 16.01-999 ?-999 ?-999 ? CL CL A 237 mPRO.A 35 35.47 55.30 20.15 34.99 54.89 20.92 37.72 54.81 19.24 37.51 53.60 19.11 36.88 55.67 20.18 37.27 55.48 21.66 3 0 12.37-999 ?-999 ?-999 ? CL CL A 237 mARG.A 36 38.65 55.46 18.56 38.61 56.45 18.68 40.99 55.39 18.00 41.10 56.41 18.60 39.61 54.79 17.72 39.24 55.02 16.28 2 0 10.23-999 ?-999 ?-999 ? CL CL A 237 mPHE.A 37 42.04 54.72 17.56 41.81 53.82 17.17 43.43 56.65 16.93 42.94 56.75 15.80 43.40 55.27 17.66 44.39 54.30 17.05 3 0 7.10-999 ?-999 ?-999 ? CL CL A 237 mPRO~A 38 43.96 57.71 17.60 44.42 57.51 18.46 45.03 59.34 16.14 45.97 60.05 16.56 43.83 59.05 17.03 43.82 59.96 18.28 3 0 8.94-999 ?-999 ?-999 ? CL CL A 237 mLEU~A 39 45.05 58.73 14.95 44.19 58.28 14.70 46.66 60.19 13.65 47.79 60.63 13.87 46.26 58.74 14.10 46.05 57.82 12.88 3 0 9.66-999 ?-999 ?-999 ? CL CL A 237 mSER~A 40 45.73 60.90 13.03 44.87 60.42 12.88 46.40 63.15 13.79 47.33 63.96 13.67 45.97 62.24 12.62 44.69 62.79 11.97 2 0 13.03-999 ?-999 ?-999 ? CL CL A 237 mGLU~A 41 45.72 63.01 14.93 45.00 62.31 14.90 47.44 63.57 16.66 48.17 64.50 16.94 46.02 63.83 16.10 44.95 63.63 17.18 2 0 12.22-999 ?-999 ?-999 ? CL CL A 237 mLEU~A 42 47.83 62.30 16.80 47.15 61.61 16.55 50.18 62.40 16.29 51.22 62.87 16.73 49.12 61.95 17.27 49.22 60.44 17.40 3 0 9.66-999 ?-999 ?-999 ? CL CL A 237 mGLU~A 43 49.92 62.31 14.97 49.06 61.86 14.73 51.04 64.38 14.09 52.15 64.93 13.93 50.90 62.88 13.99 50.57 62.43 12.57 2 0 12.38-999 ?-999 ?-999 ? CL CL A 237 mALA~A 44 49.96 65.08 14.36 49.13 64.53 14.45 50.91 66.98 15.76 51.69 67.96 15.74 50.06 66.57 14.51 48.64 67.18 14.55 2 0 15.07-999 ?-999 ?-999 ? CL CL A 237 mVAL~A 45 50.74 66.23 16.83 50.02 65.55 16.70 52.95 66.01 17.83 53.85 66.71 18.32 51.51 66.35 18.07 50.83 65.45 19.16 3 0 13.72-999 ?-999 ?-999 ? CL CL A 237 mLEU~A 46 53.22 64.96 17.06 52.42 64.45 16.74 55.26 65.65 15.85 56.47 65.79 15.88 54.60 64.59 16.73 54.63 63.25 16.02 3 0 13.51-999 ?-999 ?-999 ? CL CL A 237 mALA~A 47 54.50 66.41 15.08 53.52 66.24 15.18 55.45 68.75 14.85 56.02 69.62 14.20 55.11 67.41 14.17 54.22 67.67 12.89 2 0 17.08-999 ?-999 ?-999 ? CL CL A 237 mASP~A 48 55.09 68.93 16.12 54.70 68.11 16.55 55.80 70.03 18.21 55.13 69.38 19.04 55.26 70.24 16.79 53.92 70.96 16.82 2 0 18.68-999 ?-999 ?-999 ? CL CL A 237 mGLU~A 49 56.99 70.53 18.49 57.36 71.13 17.78 56.90 70.65 21.01 56.90 69.98 22.04 57.68 70.21 19.75 59.08 70.84 19.77 2 0 19.08-999 ?-999 ?-999 ? CL CL A 237 mGLU~A 50 56.29 71.82 20.92 56.43 72.32 20.06 54.27 71.45 22.26 53.96 71.16 23.41 55.48 72.32 21.99 55.12 73.79 21.75 2 0 20.06-999 ?-999 ?-999 ? CL CL A 237 mLEU~A 51 53.61 70.97 21.22 53.94 71.27 20.32 52.95 68.75 21.92 52.24 68.08 22.69 52.49 70.07 21.44 51.71 69.84 20.16 3 0 17.09-999 ?-999 ?-999 ? CL CL A 237 mTYR~A 52 54.12 68.31 21.45 54.60 68.91 20.80 54.98 67.10 23.38 54.70 66.15 24.12 54.62 67.04 21.88 55.83 66.59 21.08 3 0 14.82-999 ?-999 ?-999 ? CL CL A 237 mLEU~A 53 55.54 68.24 23.84 55.74 68.93 23.14 54.53 68.32 26.13 54.45 67.55 27.13 55.83 68.43 25.27 56.55 69.76 25.54 3 0 16.96-999 ?-999 ?-999 ? CL CL A 237 mALA~A 54 53.50 69.03 25.69 53.70 69.56 24.87 51.56 67.61 26.34 51.04 67.15 27.36 52.20 69.03 26.36 51.24 70.11 25.72 2 0 16.68-999 ?-999 ?-999 ? CL CL A 237 mPHE~A 55 51.66 66.90 25.21 52.11 67.39 24.46 51.89 64.56 26.05 51.29 63.74 26.78 51.13 65.50 25.12 51.25 64.99 23.70 3 0 12.82-999 ?-999 ?-999 ? CL CL A 237 mSER~A 56 53.23 64.69 26.05 53.57 65.39 25.42 53.81 64.07 28.37 53.78 63.08 29.14 54.12 63.88 26.89 55.57 64.25 26.66 2 0 12.84-999 ?-999 ?-999 ? CL CL A 237 mGLU~A 57 53.54 65.31 28.77 53.60 66.00 28.05 51.87 65.00 30.52 51.78 64.39 31.57 53.20 65.61 30.15 53.21 67.11 30.42 2 0 15.50-999 ?-999 ?-999 ? CL CL A 237 mTRP~A 58 50.86 65.14 29.65 51.04 65.75 28.88 49.76 62.91 29.90 49.21 62.22 30.79 49.61 64.44 29.82 48.65 64.74 28.66 3 0 13.78-999 ?-999 ?-999 ? CL CL A 237 mPHE~A 59 50.47 62.36 28.94 50.91 63.01 28.31 51.22 60.29 30.08 50.72 59.30 30.65 50.56 60.90 28.85 51.31 60.46 27.59 3 0 10.55-999 ?-999 ?-999 ? CL CL A 237 mSER~A 60 52.36 60.87 30.48 52.59 61.73 30.02 52.45 60.37 32.85 52.47 59.40 33.63 53.18 60.29 31.50 54.54 60.98 31.52 2 0 12.76-999 ?-999 ?-999 ? CL CL A 237 mGLU~A 61 51.74 61.49 33.08 51.79 62.19 32.37 49.78 60.71 34.34 49.51 60.05 35.37 50.98 61.65 34.32 50.51 63.11 34.52 2 0 15.27-999 ?-999 ?-999 ? CL CL A 237 mALA~A 62 49.09 60.62 33.20 49.41 61.22 32.47 48.43 58.26 33.31 47.77 57.50 34.01 47.96 59.69 33.09 47.26 59.80 31.74 2 0 13.10-999 ?-999 ?-999 ? CL CL A 237 mPHE~A 63 49.57 57.91 32.72 50.01 58.64 32.21 50.56 56.26 34.29 50.40 55.17 34.83 50.07 56.53 32.86 51.16 56.28 31.81 3 0 11.69-999 ?-999 ?-999 ? CL CL A 237 mLEU~A 64 51.16 57.25 34.93 51.29 58.09 34.40 50.34 56.83 37.20 50.39 55.97 38.11 51.57 57.07 36.29 52.34 58.30 36.76 3 0 15.32-999 ?-999 ?-999 ? CL CL A 237 mASP~A 65 49.24 57.56 36.97 49.37 58.27 36.29 47.51 55.82 37.58 47.11 55.17 38.58 47.95 57.29 37.71 46.86 58.16 37.15 2 0 16.55-999 ?-999 ?-999 ? CL CL A 237 mVAL~A 66 47.60 55.30 36.35 47.90 55.96 35.66 48.18 52.95 36.87 47.67 52.01 37.53 47.30 53.87 36.07 47.39 53.47 34.54 3 0 14.50-999 ?-999 ?-999 ? CL CL A 237 mLEU~A 67 49.49 53.17 36.81 49.75 53.95 36.24 50.13 52.22 39.05 50.22 51.15 39.63 50.46 52.33 37.53 51.88 52.88 37.31 3 0 12.61-999 ?-999 ?-999 ? O1 CAC A 241 mLYS~A 68 49.74 53.34 39.65 49.71 54.13 39.03 48.15 52.65 41.38 48.05 51.97 42.42 49.41 53.43 41.06 49.22 54.90 41.47 2 0 14.83-999 ?-999 ?-999 ? O1 CAC A 241 mLYS~A 69 47.19 52.74 40.46 47.41 53.35 39.70 46.10 50.48 40.52 45.38 49.75 41.23 45.94 52.02 40.56 45.01 52.53 39.43 2 0 15.53-999 ?-999 ?-999 ? O1 CAC A 241 mTYR~A 70 47.01 49.99 39.66 47.44 50.69 39.10 48.81 48.37 39.90 49.64 48.25 39.01 47.33 48.56 39.54 47.11 48.07 38.11 3 0 11.98-999 ?-999 ?-999 ? O1 CAC A 241 mPRO.A 71 49.15 48.35 41.19 48.39 48.38 41.84 51.24 46.93 41.42 52.51 46.86 41.39 50.58 48.29 41.55 50.56 48.71 43.02 3 0 10.52-999 ?-999 ?-999 ? O1 CAC A 241 mASN.A 72 50.45 45.87 41.22 49.47 46.06 41.19 51.26 43.97 39.70 51.62 42.81 39.57 51.06 44.53 41.08 50.25 43.52 41.86 2 0 7.83-999 ?-999 ?-999 ? O1 CAC A 241 mASP.A 73 50.96 44.75 38.67 50.78 45.70 38.90 51.90 44.84 36.34 52.32 45.99 36.55 50.91 44.18 37.32 49.48 44.29 36.79 2 0 6.14-999 ?-999 ?-999 ? O1 CAC A 241 mARG.A 74 52.21 44.10 35.27 51.86 43.17 35.29 52.11 45.37 33.19 51.05 44.86 32.76 52.99 44.63 34.17 53.69 43.53 33.40 2 0 -5.08-999 ?-999 ?-999 ? O1 CAC A 241s mPHE^A 75 52.63 46.51 32.74 53.51 46.73 33.16 52.88 47.50 30.51 54.09 47.70 30.67 52.00 47.36 31.75 51.71 48.74 32.37 3 0 8.66-999 ?-999 ?-999 ? O1 CAC A 241 mALA^A 76 52.29 47.33 29.30 51.33 47.05 29.37 52.53 48.91 27.44 51.35 49.22 27.45 52.98 47.54 28.00 52.67 46.36 27.05 2 0 7.19-999 ?-999 ?-999 ? CA CA A 240 mILE^A 77 53.46 49.74 27.05 54.38 49.40 27.26 53.78 51.05 24.98 54.78 50.40 24.77 53.14 51.05 26.36 53.62 52.27 27.16 3 0 6.71-999 ?-999 ?-999 ? CL CL A 237 mASN^A 78 53.20 51.74 24.03 52.41 52.27 24.33 54.41 52.96 22.45 53.90 53.97 22.78 53.67 51.71 22.67 52.45 51.76 21.77 2 0 5.11-999 ?-999 ?-999 ? CL CL A 237s mILE^A 79 55.60 52.89 21.90 55.95 51.97 21.74 56.74 53.90 20.09 57.36 52.95 19.80 56.31 54.06 21.55 57.55 54.21 22.47 3 0 7.41-999 ?-999 ?-999 ? CL CL A 237 mALA~A 80 56.45 54.90 19.24 55.88 55.63 19.62 58.38 55.37 17.83 58.84 56.16 18.61 56.90 54.93 17.88 55.96 55.87 17.03 2 0 8.95-999 ?-999 ?-999 ? CL CL A 237 mPRO~A 81 59.16 54.77 16.92 58.72 54.15 16.28 60.85 56.56 16.79 61.80 57.05 17.37 60.58 55.08 16.96 61.17 54.33 15.77 3 0 12.68-999 ?-999 ?-999 ? CA CA A 240 mGLN~A 82 59.97 57.27 16.07 59.19 56.75 15.73 60.00 59.58 17.05 60.54 60.70 17.10 60.17 58.70 15.82 59.27 59.16 14.65 2 0 13.74-999 ?-999 ?-999 ? CL CL A 237 mGLN~A 83 59.33 59.06 18.06 58.93 58.16 17.88 60.54 59.86 20.05 60.75 60.78 20.80 59.19 59.77 19.32 58.19 59.08 20.24 2 0 12.32-999 ?-999 ?-999 ? CL CL A 237 mLEU~A 84 61.47 58.97 19.70 61.18 58.31 19.01 63.69 60.17 19.87 64.73 60.39 20.52 62.79 58.99 20.29 63.48 57.62 20.13 3 0 15.02-999 ?-999 ?-999 ? CL CL A 237 mPHE~A 85 63.32 60.90 18.81 62.50 60.54 18.35 63.72 63.33 19.21 64.32 64.40 19.00 64.02 62.11 18.35 63.65 62.42 16.89 3 0 17.75-999 ?-999 ?-999 ? CL CL A 237 mTYR~A 86 62.74 63.20 20.10 62.26 62.32 20.02 63.01 63.88 22.44 62.69 62.86 22.97 62.41 64.25 21.10 60.89 64.38 21.24 3 0 17.33-999 ?-999 ?-999 ? CL CL A 237 mILE~A 87 63.84 64.76 23.01 64.02 65.56 22.45 63.33 64.34 25.44 63.51 63.63 26.44 64.42 64.52 24.35 65.43 65.68 24.75 3 0 19.28-999 ?-999 ?-999 ? CL CL A 237 mGLU~A 88 62.18 64.97 25.24 62.15 65.50 24.39 60.71 63.43 26.43 60.35 63.05 27.53 61.08 64.88 26.19 59.83 65.62 25.68 2 0 17.34-999 ?-999 ?-999 ? CL CL A 237 mTHR~A 89 60.82 62.61 25.39 61.17 63.04 24.56 61.32 60.48 26.48 60.81 59.78 27.39 60.43 61.19 25.51 60.49 60.48 24.18 2 0 14.43-999 ?-999 ?-999 ? CL CL A 237 mLEU~A 90 62.63 60.61 26.34 62.92 61.14 25.54 63.36 60.67 28.71 63.53 60.02 29.71 63.53 60.00 27.32 64.98 60.13 26.86 3 0 17.00-999 ?-999 ?-999 ? CL CL A 237 mHIS~A 91 63.03 61.97 28.75 62.94 62.43 27.87 61.70 61.98 30.82 61.83 61.77 32.01 62.83 62.62 30.02 62.53 64.10 29.83 3 0 18.67-999 ?-999 ?-999 ? CL CL A 237 mTRP~A 92 60.57 61.67 30.18 60.52 61.86 29.21 59.75 59.58 31.23 59.23 59.06 32.21 59.52 61.06 30.99 58.11 61.32 30.47 3 0 16.07-999 ?-999 ?-999 ? CL CL A 237 mLEU~A 93 60.52 58.91 30.38 60.83 59.42 29.58 61.76 57.49 31.89 61.71 56.58 32.73 60.86 57.51 30.68 61.51 56.80 29.51 3 0 15.51-999 ?-999 ?-999 ? CL CL A 237 mASP~A 94 62.61 58.49 31.96 62.58 59.10 31.17 62.69 58.95 34.38 62.91 58.35 35.41 63.50 58.67 33.10 64.51 59.78 32.87 2 0 19.26-999 ?-999 ?-999 ? O1 CAC A 241 mLYS~A 95 61.68 59.79 34.28 61.53 60.20 33.37 60.06 58.87 35.97 59.85 58.80 37.20 60.88 60.06 35.45 59.98 61.29 35.25 2 0 19.43-999 ?-999 ?-999 ? CL CL A 237 mLEU~A 96 59.64 57.95 35.10 59.89 58.14 34.15 59.78 55.58 35.84 59.30 54.48 36.04 58.88 56.78 35.51 57.88 56.40 34.41 3 0 15.89-999 ?-999 ?-999 ? O1 CAC A 241 mLYS~A 97 61.09 55.81 35.91 61.34 56.78 35.95 61.99 53.78 37.16 62.43 52.64 37.09 62.07 54.71 35.93 63.47 55.24 35.77 2 0 14.81-999 ?-999 ?-999 ? O1 CAC A 241 mSER~A 98 61.43 54.28 38.27 61.18 55.24 38.20 60.26 52.34 39.22 60.19 51.39 39.99 61.23 53.47 39.49 60.69 54.29 40.67 2 0 13.75-999 ?-999 ?-999 ? O1 CAC A 241 mGLU~A 99 59.50 52.46 38.13 59.61 53.31 37.61 58.99 50.65 36.58 58.23 49.79 36.15 58.58 51.42 37.77 57.19 52.00 37.49 2 0 10.69-999 ?-999 ?-999 ? O1 CAC A 241 mSER~A 100 60.15 50.94 36.01 60.70 51.62 36.49 60.57 48.77 34.85 60.43 48.08 33.83 60.53 50.30 34.78 61.90 50.80 34.28 2 0 10.26-999 ?-999 ?-999 ? O1 CAC A 241 mHIS~A 101 60.77 48.24 36.05 60.86 48.93 36.77 59.51 46.05 36.11 59.42 44.82 36.07 60.85 46.78 36.29 61.38 46.59 37.69 3 0 7.23-999 ?-999 ?-999 ? C1 CAC A 241 mARG.A 102 58.45 46.83 35.96 58.59 47.80 36.17 56.58 46.95 34.27 55.35 46.90 34.08 57.19 46.25 35.51 56.19 46.21 36.69 2 0 5.25-999 ?-999 ?-999 ? O1 CAC A 241 mILE^A 103 57.41 47.60 33.44 58.38 47.62 33.69 57.66 47.68 31.07 58.90 47.58 31.11 56.91 48.21 32.25 57.07 49.78 32.25 3 0 8.11-999 ?-999 ?-999 ? O1 CAC A 241 mTHR^A 104 56.89 47.29 30.04 55.91 47.29 30.25 57.21 48.05 27.74 56.10 48.57 27.61 57.41 46.91 28.75 56.73 45.68 28.24 2 0 8.80-999 ?-999 ?-999 ? O2 CAC A 241 mVAL^A 105 58.27 48.45 27.07 59.13 48.03 27.37 58.08 48.64 24.70 58.95 47.87 24.42 58.18 49.42 26.00 59.40 50.39 25.97 3 0 8.67-999 ?-999 ?-999 ? CA CA A 240 mGLU^A 106 56.94 48.74 24.02 56.24 49.31 24.44 57.10 49.06 21.71 56.41 50.05 21.54 56.75 48.06 22.79 55.30 47.56 22.61 2 0 -5.67-999 ?-999 ?-999 ? CA CA A 240s mMETA 107 58.18 48.79 20.99 58.68 47.97 21.27 57.67 49.32 18.68 57.63 48.17 18.19 58.58 49.67 19.88 60.06 49.49 19.50 2 0 7.62-999 ?-999 ?-999 ? CA CA A 240 mTHR^A 108 56.91 50.30 18.23 57.07 51.19 18.67 56.60 50.08 15.78 57.75 50.50 15.58 55.92 50.06 17.19 54.80 51.14 17.21 2 0 6.50-999 ?-999 ?-999 ? CA CA A 240 mGLU^A 109 55.83 49.59 14.80 54.92 49.31 15.11 55.94 50.75 12.62 56.13 50.78 11.42 56.24 49.47 13.43 55.53 48.29 12.80 2 0 9.23-999 ?-999 ?-999 ? CA CA A 240 mASP^A 110 55.43 51.78 13.29 55.35 51.61 14.27 56.18 53.72 11.89 57.34 53.67 12.32 55.04 53.04 12.64 54.56 54.05 13.68 2 0 10.75-999 ?-999 ?-999 ? CA CA A 240 mILE^A 111 55.79 54.40 10.80 54.82 54.28 10.59 56.04 56.60 9.99 55.28 56.99 9.11 56.67 55.22 9.97 56.80 54.69 8.50 3 0 14.14-999 ?-999 ?-999 ? CL CL A 237 mPHE^A 112 56.31 57.33 11.03 56.83 56.86 11.75 57.02 59.59 10.62 58.20 59.16 10.55 55.89 58.69 11.12 55.52 59.04 12.54 3 0 13.71-999 ?-999 ?-999 ? CL CL A 237 mASP^A 113 56.63 60.82 10.28 55.65 60.96 10.35 58.44 62.23 11.06 57.94 62.40 12.19 57.60 61.85 9.86 56.87 63.10 9.35 2 0 16.93-999 ?-999 ?-999 ? CL CL A 237 mVAL^A 114 59.73 62.33 10.81 59.96 62.19 9.85 60.63 64.12 12.18 60.49 64.97 11.29 60.72 62.62 11.83 62.12 62.16 11.32 3 0 17.93-999 ?-999 ?-999 ? CL CL A 237 mPRO^A 115 60.63 64.46 13.48 60.64 63.69 14.12 61.66 66.71 13.21 62.79 66.25 12.95 60.60 65.87 13.90 60.94 65.77 15.39 3 0 18.78-999 ?-999 ?-999 ? CL CL A 237 mGLY^A 116 61.31 67.96 12.88 60.50 68.32 13.33 63.57 68.89 12.28 64.45 68.94 11.41 62.12 68.68 11.91-999.99-999.99-999.99 1 0 19.72-999 ?-999 ?-999 ? CL CL B 238 mHIS^A 117 63.84 68.99 13.59 63.05 68.80 14.17 66.18 68.17 13.90 67.39 68.34 14.03 65.20 69.35 14.07 65.15 69.80 15.56 3 0 22.98-999 ?-999 ?-999 ? CL CL B 238 mLYS^A 118 65.65 67.01 13.59 64.65 67.04 13.59 66.37 65.33 11.84 67.02 64.29 11.48 66.44 65.80 13.28 66.01 64.65 14.18 2 0 22.74-999 ?-999 ?-999 ? CL CL B 238 mARG^A 119 65.67 66.07 10.99 65.20 66.84 11.42 66.97 65.81 8.80 67.22 65.08 7.87 65.63 65.70 9.55 64.53 66.46 8.83 2 0 19.15-999 ?-999 ?-999 ? CL CL B 238 mHIS^A 120 67.87 66.67 9.26 67.55 67.21 10.04 70.08 65.53 8.70 70.99 65.36 7.89 69.21 66.81 8.66 69.93 67.97 9.31 3 0 20.62-999 ?-999 ?-999 ? CL CL B 238 mLEU^A 121 69.80 64.64 9.64 69.04 64.90 10.25 70.21 62.49 8.58 69.03 62.33 8.19 70.53 63.40 9.77 70.16 62.67 11.07 3 0 19.48-999 ?-999 ?-999 ? CL CL B 236 mASN^A 122 71.24 61.95 7.95 72.13 62.33 8.19 70.46 59.58 7.61 70.42 59.45 8.82 71.03 60.87 6.99 72.27 60.67 6.16 2 0 15.81-999 ?-999 ?-999 ? CL CL B 236 mALA^A 123 69.97 58.69 6.75 70.18 58.86 5.79 70.01 56.69 8.11 69.46 56.13 9.04 69.18 57.56 7.19 68.62 56.74 5.97 2 0 14.73-999 ?-999 ?-999 ? CL CL B 236 mASN^A 124 71.33 56.61 7.89 71.65 57.11 7.09 72.37 56.55 10.09 72.35 55.89 11.13 72.21 55.86 8.75 73.58 55.62 8.11 2 0 15.87-999 ?-999 ?-999 ? CL CL B 236 mASP^A 125 72.50 57.87 10.09 72.48 58.30 9.18 71.36 58.63 12.15 71.41 58.72 13.36 72.66 58.57 11.35 73.21 59.95 11.17 2 0 19.07-999 ?-999 ?-999 ? CL CL B 236 mLYS^A 126 70.21 58.65 11.47 70.31 58.75 10.48 68.82 57.15 12.81 68.35 57.07 13.94 68.93 58.53 12.15 67.75 58.72 11.18 2 0 19.77-999 ?-999 ?-999 ? CL CL B 236 mASN^A 127 69.19 56.06 12.13 69.52 56.23 11.20 69.99 54.58 14.01 69.60 53.98 14.98 69.08 54.72 12.77 69.40 53.60 11.78 2 0 17.21-999 ?-999 ?-999 ? CL CL A 238 mALA^A 128 71.19 55.16 13.94 71.38 55.62 13.07 71.58 55.91 16.24 71.62 55.43 17.34 72.14 55.12 15.05 73.50 55.65 14.64 2 0 20.05-999 ?-999 ?-999 ? CL CL A 238 mPHE^A 129 70.96 57.06 15.97 70.94 57.30 14.99 69.22 57.22 17.71 69.14 57.29 18.90 70.38 57.90 17.00 69.93 59.23 16.39 3 0 21.91-999 ?-999 ?-999 ? CL CL A 238 mILE^A 130 68.35 56.54 16.98 68.48 56.65 15.99 67.88 54.53 18.42 67.39 54.25 19.51 67.29 55.71 17.60 66.31 55.16 16.53 3 0 18.28-999 ?-999 ?-999 ? CA CA A 240 mLEU^A 131 68.86 53.84 17.84 69.13 54.15 16.93 70.10 53.16 19.84 69.90 52.52 20.90 69.47 52.72 18.52 70.49 52.04 17.61 3 0 18.61-999 ?-999 ?-999 ? CL CL A 238 mASN^A 132 70.75 54.31 19.82 70.84 54.72 18.91 70.25 55.17 22.14 70.50 54.97 23.32 71.29 54.89 21.07 71.98 56.21 20.79 2 0 21.26-999 ?-999 ?-999 ? CA CA A 240 mLYS^A 133 69.08 55.66 21.73 69.04 55.82 20.74 67.38 54.63 23.19 67.06 54.50 24.37 67.98 55.93 22.66 66.92 56.81 22.02 2 0 18.75-999 ?-999 ?-999 ? CA CA A 240 mILE^A 134 67.30 53.64 22.36 67.58 53.87 21.42 67.80 51.74 23.83 67.38 51.16 24.82 66.85 52.32 22.81 66.70 51.38 21.63 3 0 16.32-999 ?-999 ?-999 ? CA CA A 240 mLYS^A 135 69.10 51.87 23.60 69.29 52.23 22.69 69.84 52.20 25.95 69.89 51.56 27.00 70.14 51.51 24.62 71.49 51.95 24.11 2 0 19.20-999 ?-999 ?-999 ? C1 CAC A 241 mVAL^A 136 69.50 53.49 25.90 69.48 53.88 24.98 67.99 53.63 27.82 68.01 53.42 29.04 69.20 54.24 27.10 68.91 55.74 26.78 3 0 19.32-999 ?-999 ?-999 ? C1 CAC A 241 mILE^A 137 66.92 53.37 27.08 67.02 53.55 26.11 66.02 51.46 28.35 65.51 51.13 29.44 65.73 52.85 27.69 64.60 52.78 26.59 3 0 16.30-999 ?-999 ?-999 ? C1 CAC A 241 mHIS^A 138 66.81 50.66 27.67 67.10 51.04 26.79 68.07 49.57 29.41 67.88 48.90 30.45 67.23 49.33 28.16 68.03 48.62 27.09 3 0 14.31-999 ?-999 ?-999 ? C1 CAC A 241 mGLY^A 139 68.88 50.62 29.39 68.85 51.14 28.53 68.93 51.35 31.80 69.38 51.13 32.90 69.71 50.96 30.55-999.99-999.99-999.99 1 0 16.13-999 ?-999 ?-999 ? C1 CAC A 241 mLEU^A 140 67.74 51.89 31.60 67.53 52.01 30.64 66.05 51.05 33.17 65.29 51.14 34.14 66.83 52.26 32.67 65.90 53.32 32.16 3 0 14.87-999 ?-999 ?-999 ? C1 CAC A 241 mGLY^A 141 66.26 49.89 32.58 66.85 49.92 31.78 64.26 48.39 32.55 63.59 47.49 33.03 65.65 48.69 33.13-999.99-999.99-999.99 1 0 11.27-999 ?-999 ?-999 ? C1 CAC A 241 mTYR^A 142 63.78 49.15 31.54 64.31 49.97 31.33 62.74 47.43 30.08 63.81 47.23 29.50 62.55 48.74 30.85 62.14 49.81 29.84 3 0 10.34-999 ?-999 ?-999 ? C1 CAC A 241 mHIS^A 143 61.71 46.58 30.02 60.99 46.75 30.70 61.33 46.11 27.71 60.45 46.92 27.64 61.68 45.48 29.03 60.62 44.38 29.32 3 0 8.53-999 ?-999 ?-999 ? C1 CAC A 241 mILE^A 144 61.98 45.69 26.64 62.64 44.96 26.81 61.24 45.15 24.46 61.87 44.10 24.38 61.71 46.28 25.34 62.92 47.01 24.75 3 0 11.22-999 ?-999 ?-999 ? CA CA A 240 mALA^A 145 60.07 45.34 23.87 59.62 46.18 24.15 59.42 45.10 21.55 59.31 46.32 21.44 59.50 44.44 22.91 58.09 43.93 23.38 2 0 8.78-999 ?-999 ?-999 ? CA CA A 240 mILE^A 146 59.57 44.30 20.51 59.89 43.38 20.73 57.85 44.30 18.81 57.53 43.11 18.77 59.27 44.77 19.17 60.28 44.35 18.05 3 0 8.44-999 ?-999 ?-999 ? CA CA A 240 mASP^A 147 57.01 45.27 18.55 57.42 46.18 18.59 55.43 44.71 16.76 56.15 45.23 15.93 55.60 45.00 18.24 54.71 46.17 18.61 2 0 -5.51-999 ?-999 ?-999 ? CA CA A 240s mASP^A 148 54.43 43.89 16.44 54.00 43.44 17.23 55.19 43.42 14.11 55.39 44.17 13.15 53.99 43.66 15.07 53.15 44.81 14.56 2 0 7.41-999 ?-999 ?-999 ? CA CA A 240 mVAL^A 149 55.99 42.41 14.39 55.74 41.89 15.20 56.61 41.66 12.16 55.51 41.06 12.07 57.13 42.11 13.53 58.10 40.98 14.07 3 0 6.64-999 ?-999 ?-999 ? CL CL A 238 mSER^A 150 57.39 42.01 11.14 58.26 42.38 11.46 55.90 42.77 9.30 55.29 42.54 8.27 57.04 41.88 9.69 56.71 40.41 9.35 2 0 -3.61-999 ?-999 ?-999 ? CL CL A 238s mCYH^A 151 55.65 43.80 10.10 56.12 43.74 10.99 55.57 46.23 9.80 56.61 46.28 10.47 54.79 44.92 9.74 53.59 45.01 10.71 2 0 6.66-999 ?-999 ?-999 ? CL CL A 238 mGLY^A 152 55.11 47.24 9.03 54.35 46.98 8.44 57.15 48.47 8.81 57.59 47.74 7.89 55.66 48.60 9.04-999.99-999.99-999.99 1 0 8.64-999 ?-999 ?-999 ? CL CL A 238 mLEU^A 153 57.94 49.18 9.63 57.43 49.74 10.29 60.02 48.12 10.50 61.24 48.01 10.59 59.40 49.15 9.57 60.03 50.57 9.80 3 0 8.23-999 ?-999 ?-999 ? CL CL A 238 mASN^A 154 59.21 47.33 11.18 58.24 47.54 11.04 60.00 44.94 11.28 59.49 43.87 11.57 59.70 46.25 12.05 58.76 46.03 13.25 2 0 6.78-999 ?-999 ?-999 ? CL CL A 238 mSER^A 155 60.89 45.08 10.30 61.17 46.04 10.20 62.49 43.28 10.18 62.95 43.73 11.21 61.41 43.99 9.45 61.94 44.59 8.12 2 0 3.74-999 ?-999 ?-999 ? CL CL A 238 mLEU^A 156 62.91 42.15 9.63 62.46 41.93 8.76 65.22 42.12 10.46 65.82 42.00 11.50 63.95 41.34 10.29 64.19 40.07 9.51 3 0 4.94-999 ?-999 ?-999 ? CL CL A 238 mGLU^A 157 65.63 42.92 9.47 65.07 42.85 8.64 66.73 44.75 10.81 67.72 44.92 11.57 66.80 43.81 9.60 67.05 44.61 8.30 2 0 7.72-999 ?-999 ?-999 ? CL CL A 238 mARG^A 158 65.58 45.33 11.04 64.88 45.10 10.37 65.53 45.43 13.51 66.23 45.83 14.46 65.41 46.21 12.20 64.09 46.98 12.14 2 0 8.83-999 ?-999 ?-999 ? CL CL A 238 mVAL^A 159 64.88 44.27 13.55 64.41 44.01 12.71 66.31 43.08 15.05 66.76 43.19 16.19 64.88 43.47 14.75 63.99 42.27 14.61 3 0 9.09-999 ?-999 ?-999 ? CL CL A 238 mMETA 160 67.05 42.63 14.05 66.53 42.44 13.21 69.24 43.64 14.76 70.07 43.46 15.63 68.50 42.44 14.19 69.21 42.02 12.86 2 0 10.99-999 ?-999 ?-999 ? CL CL A 238 mSER^A 161 68.95 44.84 14.29 68.25 44.87 13.58 69.25 46.28 16.30 70.06 46.78 17.06 69.65 46.00 14.83 69.46 47.25 13.96 2 0 13.14-999 ?-999 ?-999 ? CL CL A 238 mTYR^A 162 68.03 45.94 16.70 67.46 45.47 16.02 68.07 45.20 19.03 67.99 45.41 20.23 67.60 46.26 18.06 66.09 46.36 18.20 3 0 14.02-999 ?-999 ?-999 ? CL CL A 238 mLEU^A 163 68.58 44.09 18.51 68.86 44.18 17.56 69.37 42.87 20.66 68.86 42.20 21.60 68.71 42.84 19.28 69.42 41.78 18.41 3 0 14.81-999 ?-999 ?-999 ? CL CL A 238 mPRO^A 164 70.46 43.65 20.84 70.80 44.19 20.08 70.04 44.05 23.27 70.15 43.66 24.42 71.02 43.60 22.18 72.20 44.60 22.09 3 0 18.07-999 ?-999 ?-999 ? C1 CAC A 241 mTYR^A 165 69.13 44.93 22.91 69.04 45.06 21.92 66.92 45.10 24.08 66.21 45.62 24.91 68.35 45.64 23.87 68.32 47.13 23.48 3 0 15.69-999 ?-999 ?-999 ? C1 CAC A 241 mILE^A 166 66.53 44.02 23.40 67.26 43.59 22.87 65.02 42.22 24.18 66.01 41.51 24.33 65.14 43.54 23.45 64.45 43.46 22.05 3 0 13.59-999 ?-999 ?-999 ? C1 CAC A 241 mILE^A 167 63.82 41.92 24.68 63.11 42.61 24.56 62.42 39.95 24.71 62.17 38.78 25.07 63.58 40.67 25.33 63.38 40.88 26.88 3 0 10.75-999 ?-999 ?-999 ? C1 CAC A 241 mGLU^A 168 61.74 40.57 23.77 62.18 41.40 23.42 60.16 40.46 21.88 60.44 41.58 21.51 60.44 40.06 23.31 59.35 40.58 24.25 2 0 11.37-999 ?-999 ?-999 ? O2 CAC A 241 mILE^A 169 59.65 39.54 21.08 59.64 38.61 21.44 57.75 39.41 19.61 57.42 38.31 20.09 59.16 39.92 19.76 60.07 39.41 18.60 3 0 10.76-999 ?-999 ?-999 ? CA CA A 240 mLYS^A 170 56.88 40.23 19.02 57.31 41.03 18.60 55.04 39.90 17.54 55.33 40.79 16.79 55.45 39.98 18.99 54.64 41.13 19.65 2 0 8.59-999 ?-999 ?-999 ? CA CA A 240 mPHE^A 171 54.22 38.93 17.21 53.96 38.34 17.98 52.23 38.76 15.93 51.64 37.98 16.71 53.73 38.74 15.84 54.17 37.35 15.35 3 0 10.26-999 ?-999 ?-999 ? CA CA A 240 mSER^A 172 51.61 39.60 15.11 52.18 40.02 14.41 49.43 39.31 14.10 49.52 39.79 12.98 50.21 39.88 15.26 49.99 41.36 15.32 2 0 9.46-999 ?-999 ?-999 ? CA CA A 240 mLEU^A 173 48.64 38.29 14.35 48.65 38.03 15.32 46.86 38.58 12.57 46.64 38.49 11.35 47.85 37.62 13.26 47.07 36.44 13.79 3 0 9.03-999 ?-999 ?-999 ? CL CL A 239 mILE^A 174 46.37 39.53 13.35 46.73 39.46 14.28 45.88 41.41 11.78 45.06 41.87 10.99 45.42 40.58 12.96 45.25 41.57 14.12 3 0 8.56-999 ?-999 ?-999 ? CL CL A 239 mHIS^A 175 47.20 41.61 11.68 47.73 41.21 12.42 47.89 41.60 9.26 48.29 42.18 8.24 47.79 42.37 10.58 49.16 42.94 11.00 3 0 6.43-999 ?-999 ?-999 ? CL CL A 239 mPHE^A 176 47.54 40.32 9.29 47.13 40.01 10.15 46.53 38.57 7.80 46.65 37.42 7.41 47.74 39.44 8.15 48.93 38.56 8.44 3 0 -3.66-999 ?-999 ?-999 ? CL CL A 239s mLYS^A 177 45.36 39.17 7.89 45.43 40.10 8.24 44.06 37.77 6.19 43.48 36.68 6.08 44.08 38.53 7.52 42.97 39.58 7.45 2 0 4.55-999 ?-999 ?-999 ? CL CL A 239 mASN^A 178 44.66 38.36 5.15 45.25 39.14 5.36 45.51 36.83 3.38 45.44 36.34 2.28 44.43 37.84 3.82 44.21 38.97 2.80 2 0 -3.65-999 ?-999 ?-999 ? CL CL A 239s mILE^A 179 46.49 36.53 4.25 46.49 37.09 5.08 46.96 34.09 4.41 46.72 33.89 5.59 47.47 35.47 3.98 48.84 35.73 4.68 3 0 -4.67-999 ?-999 ?-999 ? CL CL A 239s mPRO^A 180 46.85 33.12 3.48 47.01 33.39 2.53 47.43 31.32 5.04 48.67 31.40 4.90 46.50 31.76 3.92 46.73 30.90 2.68 3 0 8.39-999 ?-999 ?-999 ? CL CL A 239 mLEU^A 181 46.81 30.89 6.14 45.82 30.84 6.05 48.64 29.52 7.10 49.67 29.62 7.74 47.51 30.52 7.35 46.52 29.97 8.38 3 0 9.97-999 ?-999 ?-999 ? CL CL A 239 mGLU^A 182 48.49 28.58 6.18 47.60 28.57 5.71 50.82 28.36 5.29 51.96 27.89 5.44 49.59 27.66 5.91 49.15 26.49 5.06 2 0 12.73-999 ?-999 ?-999 ? CL CL A 239 mASP^A 183 50.58 29.47 4.58 49.62 29.67 4.41 52.19 31.18 5.29 53.40 31.27 5.50 51.67 30.29 4.10 51.26 31.19 2.91 2 0 10.78-999 ?-999 ?-999 ? CL CL A 239 mLEU^A 184 51.27 31.81 6.05 50.32 31.62 5.78 52.47 31.89 8.20 53.42 32.41 8.79 51.65 32.69 7.18 50.42 33.28 7.86 3 0 9.02-999 ?-999 ?-999 ? CL CL A 239 mLEU^A 185 52.09 30.63 8.36 51.36 30.35 7.74 54.22 29.60 9.18 54.97 29.54 10.16 52.69 29.74 9.38 52.02 28.36 9.45 3 0 12.23-999 ?-999 ?-999 ? CL CL A 236 mLEU^A 186 54.71 29.64 7.94 54.02 29.71 7.22 56.91 30.82 8.23 58.05 30.68 8.65 56.15 29.59 7.71 56.45 29.33 6.24 3 0 12.17-999 ?-999 ?-999 ? CL CL A 238 mPHE^A 187 56.30 32.00 8.14 55.45 31.98 7.62 56.78 33.11 10.26 57.74 33.43 10.91 56.85 33.19 8.76 56.12 34.46 8.31 3 0 8.62-999 ?-999 ?-999 ? CL CL A 238 mILE^A 188 55.65 32.65 10.79 54.91 32.46 10.15 56.65 31.49 12.72 57.32 31.80 13.72 55.57 32.46 12.23 54.19 32.02 12.66 3 0 9.36-999 ?-999 ?-999 ? CL CL A 236 mLYS^A 189 56.81 30.33 12.07 56.15 30.17 11.33 59.31 30.03 12.37 60.13 29.82 13.26 57.88 29.39 12.43 57.79 28.23 11.49 2 0 7.36-999 ?-999 ?-999 ? CL CL A 236 mALA^A 190 59.57 30.83 11.35 58.82 30.91 10.69 61.17 32.44 12.41 62.28 32.41 12.96 60.87 31.51 11.23 60.95 32.30 9.90 2 0 9.16-999 ?-999 ?-999 ? CL CL A 236 mTRP^A 191 60.18 33.24 12.80 59.36 33.17 12.24 60.36 33.36 15.25 61.10 33.75 16.12 60.30 34.15 13.94 59.13 35.10 13.98 3 0 8.44-999 ?-999 ?-999 ? CL CL A 236 mALA^A 192 59.63 32.27 15.37 59.06 32.07 14.57 61.04 30.90 16.76 61.53 30.89 17.88 59.66 31.43 16.57 58.63 30.28 16.53 2 0 4.61-999 ?-999 ?-999 ? CL CL A 236 mASN^A 193 61.69 30.47 15.70 61.17 30.54 14.85 64.06 31.09 16.11 64.89 30.99 16.98 63.05 29.94 15.81 63.39 29.22 14.55 2 0 5.64-999 ?-999 ?-999 ? CL CL A 236 mPHE^A 194 63.92 32.22 15.42 63.21 32.20 14.71 64.72 33.74 17.18 65.78 33.92 17.83 64.75 33.37 15.69 64.31 34.54 14.80 3 0 8.62-999 ?-999 ?-999 ? CL CL A 236 mALA^A 195 63.50 33.81 17.75 62.76 33.65 17.10 64.08 33.06 20.06 64.80 33.41 20.99 63.31 34.09 19.19 61.85 34.10 19.57 2 0 7.40-999 ?-999 ?-999 ? CL CL A 236 mGLN^A 196 63.89 31.76 19.79 63.28 31.58 19.01 66.04 30.86 20.51 66.71 30.91 21.54 64.55 30.72 20.59 64.15 29.33 20.12 2 0 6.07-999 ?-999 ?-999 ? CL CL A 236 mLYS^A 197 66.58 31.02 19.30 65.92 31.06 18.55 68.61 32.31 19.85 69.71 32.23 20.40 68.02 31.12 19.14 68.41 31.12 17.66 2 0 9.30-999 ?-999 ?-999 ? CL CL A 236 mASN^A 198 67.82 33.37 19.96 66.92 33.24 19.54 67.67 34.80 22.03 67.82 35.91 22.63 68.23 34.59 20.61 67.92 35.78 19.69 2 0 11.22-999 ?-999 ?-999 ? CL CL A 236 mLYS^A 199 67.11 33.74 22.61 67.09 32.94 22.02 65.67 34.98 24.17 65.77 35.67 25.18 66.56 33.79 23.98 67.69 33.74 25.05 2 0 10.38-999 ?-999 ?-999 ? CL CL A 236 mLEU^A 200 64.79 35.22 23.18 64.93 34.68 22.35 62.44 35.49 23.63 62.21 34.39 23.20 63.72 36.17 23.31 63.55 36.94 22.00 3 0 10.15-999 ?-999 ?-999 ? CL CL A 236 mASP^A 201 61.54 36.19 24.31 61.90 37.04 24.71 59.38 35.97 23.11 59.46 37.06 22.56 60.15 35.72 24.43 59.45 36.47 25.57 2 0 9.32-999 ?-999 ?-999 ? CL CL A 236 mPHE^A 202 58.69 34.94 22.58 58.80 34.07 23.05 56.36 35.15 21.77 55.85 34.18 22.38 57.85 35.13 21.40 58.15 34.00 20.43 3 0 7.65-999 ?-999 ?-999 ? CL CL A 236 mVAL^A 203 55.69 36.22 21.38 56.29 36.88 20.94 53.52 36.42 20.21 53.97 37.03 19.25 54.25 36.44 21.56 53.96 37.82 22.32 3 0 10.17-999 ?-999 ?-999 ? CL CL A 236 mVAL^A 204 52.45 35.64 20.13 52.31 35.04 20.91 50.23 36.28 19.48 49.58 35.71 20.35 51.56 35.68 18.98 51.32 34.31 18.43 3 0 11.02-999 ?-999 ?-999 ? CL CL A 236 mGLU^A 205 49.88 37.43 18.95 50.55 37.79 18.30 47.57 37.75 18.25 47.89 37.35 17.15 48.63 38.09 19.29 48.82 39.61 19.31 2 0 9.77-999 ?-999 ?-999 ? CA CA A 240 mGLY^A 206 46.33 37.97 18.63 46.22 38.15 19.61 44.74 36.56 17.43 44.21 36.31 16.40 45.22 37.96 17.71-999.99-999.99-999.99 1 0 11.68-999 ?-999 ?-999 ? CA CA A 240 mILE^A 207 44.96 35.65 18.36 45.50 36.00 19.12 43.02 34.19 18.74 42.69 34.46 19.90 44.48 34.26 18.26 45.34 33.29 19.11 3 0 15.02-999 ?-999 ?-999 ? CA CA A 240 mGLU^A 208 42.15 33.81 17.82 42.60 33.47 16.99 40.22 32.78 18.93 39.24 32.95 19.66 40.71 33.90 17.98 40.04 33.78 16.61 2 0 16.11-999 ?-999 ?-999 ? CL CL A 239 mTHR^A 209 40.94 31.65 18.94 41.79 31.71 18.42 41.58 29.32 19.75 42.61 29.38 19.07 40.50 30.45 19.66 39.29 29.84 18.94 2 0 18.99-999 ?-999 ?-999 ? CL CL A 236 mLYS^A 210 41.29 28.29 20.56 40.35 28.34 20.90 42.71 26.25 19.80 43.78 25.62 19.89 42.25 27.19 20.93 41.64 26.30 22.04 2 0 17.14-999 ?-999 ?-999 ? CL CL A 236 mGLU^A 211 41.93 26.13 18.73 41.07 26.64 18.77 43.63 25.81 16.96 44.54 25.04 16.64 42.35 25.28 17.62 41.24 25.14 16.57 2 0 17.26-999 ?-999 ?-999 ? CL CL A 236 mTHR^A 212 43.68 27.13 16.77 42.85 27.61 17.06 46.16 27.40 16.86 47.22 27.34 16.22 44.85 27.79 16.19 44.74 29.30 16.36 2 0 14.83-999 ?-999 ?-999 ? CL CL A 236 mMETA 213 46.07 27.16 18.17 45.14 27.27 18.53 47.81 25.44 18.55 49.05 25.23 18.56 47.23 26.78 18.98 46.83 26.70 20.45 2 0 12.14-999 ?-999 ?-999 ? CL CL A 236 mTHR^A 214 46.92 24.53 18.16 45.97 24.83 18.19 48.09 23.26 16.42 49.13 22.62 16.22 47.34 23.19 17.73 46.14 22.29 17.53 2 0 12.97-999 ?-999 ?-999 ? CL CL A 236 mLEU^A 215 47.51 24.05 15.52 46.60 24.38 15.79 49.54 24.95 14.51 50.53 24.43 13.99 48.13 24.40 14.27 47.29 25.48 13.57 3 0 12.81-999 ?-999 ?-999 ? CL CL A 236 mLEU^A 216 49.62 26.01 15.31 48.75 26.34 15.69 51.89 25.54 16.07 53.05 25.50 15.63 50.91 26.62 15.59 50.77 27.76 16.61 3 0 9.35-999 ?-999 ?-999 ? CL CL A 236 mGLU^A 217 51.43 24.67 16.98 50.47 24.81 17.23 52.69 22.60 16.45 53.88 22.32 16.24 52.29 23.62 17.53 51.63 22.91 18.71 2 0 8.44-999 ?-999 ?-999 ? CL CL A 236 mSER^A 218 51.72 22.10 15.72 50.79 22.42 15.94 53.06 21.71 13.68 53.79 20.95 13.05 52.03 21.15 14.68 50.76 20.70 13.98 2 0 11.02-999 ?-999 ?-999 ? CL CL A 236 mHIS^A 219 53.17 23.03 13.56 52.57 23.59 14.13 55.41 24.20 13.27 55.91 25.22 12.75 54.16 23.56 12.62 53.49 24.52 11.63 3 0 9.61-999 ?-999 ?-999 ? CL CL A 236 mGLY^A 220 55.92 23.60 14.36 55.36 22.84 14.69 57.16 25.31 15.85 58.22 25.79 16.32 57.18 24.03 15.00-999.99-999.99-999.99 1 0 6.28-999 ?-999 ?-999 ? CL CL A 236 mVAL^A 221 55.98 25.89 16.06 55.19 25.51 15.58 55.73 26.42 18.34 54.63 26.30 18.82 55.92 27.02 16.95 54.79 27.98 16.59 3 0 4.32-999 ?-999 ?-999 ? CL CL A 236 mSER^A 222 56.82 26.02 18.97 57.67 26.29 18.52 56.61 26.11 21.51 55.76 25.83 22.36 56.74 25.24 20.23 57.99 24.34 20.35 2 0 -3.75-999 ?-999 ?-999 ? CL CL A 236s mILE^A 223 57.42 27.16 21.63 57.98 27.36 20.82 57.05 29.40 22.48 57.80 30.12 21.79 57.47 27.95 22.86 58.88 27.94 23.54 3 0 -3.85-999 ?-999 ?-999 ? CL CL A 236s mPHE^A 224 55.87 29.79 22.93 55.35 29.08 23.41 54.25 31.43 23.70 53.66 30.49 24.25 55.38 31.14 22.73 54.93 31.36 21.25 3 0 6.05-999 ?-999 ?-999 ? CL CL A 236 mGLN^A 225 53.97 32.71 23.90 54.63 33.34 23.47 51.73 33.56 23.66 51.94 34.45 22.86 52.83 33.16 24.66 53.22 34.36 25.52 2 0 9.84-999 ?-999 ?-999 ? CL CL A 236 mGLY^A 226 50.58 32.90 23.70 50.52 32.16 24.36 48.59 34.23 23.55 48.33 34.06 24.75 49.50 33.26 22.82-999.99-999.99-999.99 1 0 11.68-999 ?-999 ?-999 ? CL CL A 236 mTYR^A 227 48.10 35.26 22.84 48.49 35.35 21.92 45.77 36.16 22.59 45.77 36.24 21.34 47.08 36.16 23.38 47.60 37.62 23.42 3 0 12.20-999 ?-999 ?-999 ? CA CA A 240 mLEU^A 228 44.67 36.15 23.32 44.84 36.16 24.31 43.00 37.48 22.12 43.61 38.50 22.43 43.33 36.12 22.74 42.29 35.78 23.80 3 0 13.91-999 ?-999 ?-999 ? CA CA A 240 mVAL^A 229 42.05 37.48 21.22 41.76 36.57 20.93 40.50 39.24 21.76 39.64 38.49 22.16 41.49 38.73 20.72 40.78 38.51 19.39 3 0 13.12-999 ?-999 ?-999 ? CA CA A 240 mASN^A 230 40.66 40.48 22.25 41.50 40.95 21.99 39.58 42.58 22.99 40.51 43.25 22.59 39.65 41.07 23.09 39.88 40.65 24.54 2 0 13.48-999 ?-999 ?-999 ? CA CA A 240 mLYS^A 231 38.44 43.13 23.37 37.76 42.49 23.73 38.96 45.42 24.34 38.76 45.21 25.54 38.24 44.58 23.25 36.75 44.84 23.28 2 0 13.65-999 ?-999 ?-999 ? CA CA A 240 mPRO^A 232 39.75 46.42 23.93 39.98 46.44 22.96 39.03 48.20 25.57 37.93 48.24 24.97 40.21 47.38 24.99 41.21 48.26 24.27 3 0 11.09-999 ?-999 ?-999 ? CL CL A 237 mPHE^A 233 39.23 48.83 26.73 40.15 48.68 27.11 38.92 50.81 28.14 40.14 50.76 28.40 38.23 49.64 27.40 37.29 48.83 28.33 3 0 12.70-999 ?-999 ?-999 ? CL CL A 237 mPRO^A 234 38.18 51.89 28.42 37.24 51.87 28.08 39.39 52.56 30.45 38.88 51.69 31.15 38.72 53.00 29.15 37.52 53.85 29.45 3 0 12.67-999 ?-999 ?-999 ? CL CL A 237 mVAL^A 235 40.49 53.20 30.76 40.79 53.85 30.06 40.45 53.47 33.19 39.56 54.31 33.10 41.20 52.99 32.00 42.52 53.78 32.04 3 0 12.91-999 ?-999 ?-999 ? CL CL A 237 mMETB 4 75.63 66.51 -10.32 74.82 66.07 -10.72 77.61 66.11 -9.10 78.61 65.59 -9.71 76.84 67.17 -9.73 76.46 68.22 -8.66 2 0 15.64-999 ?-999 ?-999 ? CL CL B 236 mLYS^B 5 77.28 65.80 -7.87 76.51 66.32 -7.48 77.51 63.41 -7.57 77.60 62.52 -6.72 77.99 64.80 -7.17 77.76 64.99 -5.66 2 0 13.82-999 ?-999 ?-999 ? CL CL B 236 mPHE^B 6 76.99 63.19 -8.80 77.06 63.98 -9.42 76.79 61.15 -10.50 76.96 61.76 -11.53 76.39 61.86 -9.18 74.87 61.92 -9.26 3 0 10.75-999 ?-999 ?-999 ? CL CL B 236 mGLN^B 7 76.82 59.82 -10.46 76.68 59.43 -9.56 76.38 57.68 -11.62 75.97 57.23 -10.56 77.06 59.02 -11.67 78.56 58.84 -11.88 2 0 10.03-999 ?-999 ?-999 ? CL CL B 236 mLEU^B 8 76.22 57.04 -12.77 76.53 57.54 -13.58 76.69 54.60 -12.93 77.67 54.72 -13.68 75.64 55.72 -12.80 74.67 55.59 -13.95 3 0 8.28-999 ?-999 ?-999 ? CL CL B 236 mPHE^B 9 76.45 53.54 -12.16 75.74 53.69 -11.46 76.10 51.23 -12.75 74.88 51.43 -12.62 77.12 52.28 -12.29 77.72 51.88 -10.96 3 0 8.61-999 ?-999 ?-999 ? CL CL B 236 mILE^B 10 76.61 50.16 -13.32 77.59 50.25 -13.49 76.44 47.76 -12.95 77.64 47.57 -12.84 75.87 48.97 -13.68 75.96 48.55 -15.17 3 0 9.66-999 ?-999 ?-999 ? CL CL B 236 mGLN^B 11 75.56 46.90 -12.49 74.62 47.22 -12.55 75.22 44.60 -12.82 73.99 44.50 -12.80 75.95 45.63 -11.95 75.50 45.51 -10.51 2 0 9.84-999 ?-999 ?-999 ? CA CA B 237 mPRO^B 12 75.96 43.87 -13.65 76.90 44.21 -13.78 74.97 41.65 -13.24 75.67 41.41 -12.25 75.42 42.67 -14.28 76.62 42.12 -15.07 3 0 11.78-999 ?-999 ?-999 ? CA CA B 237 mLYS^B 13 73.80 41.07 -13.44 73.34 41.34 -14.28 73.42 38.71 -13.07 72.76 38.31 -14.02 73.26 40.12 -12.50 71.80 40.46 -12.16 2 0 10.70-999 ?-999 ?-999 ? CA CA B 237 mLEU^B 14 74.32 37.99 -12.49 74.64 38.38 -11.63 74.18 35.56 -12.30 74.30 35.41 -11.08 74.83 36.75 -13.01 76.32 36.69 -12.75 3 0 12.65-999 ?-999 ?-999 ? O2 CAC B 239 mASP^B 15 73.58 34.67 -13.08 73.57 34.95 -14.04 74.01 32.57 -11.92 75.01 32.26 -12.53 72.98 33.42 -12.60 72.39 32.59 -13.74 2 0 12.68-999 ?-999 ?-999 ? O2 CAC B 239 mVAL^B 16 73.72 32.14 -10.71 72.79 32.37 -10.40 75.07 30.12 -10.60 76.24 29.72 -10.57 74.68 31.41 -9.90 74.11 31.14 -8.47 3 0 16.28-999 ?-999 ?-999 ? O2 CAC B 239 mLEU^B 17 74.14 29.47 -11.27 73.27 29.95 -11.39 75.11 28.07 -13.16 75.81 27.12 -13.46 74.43 28.13 -11.79 73.16 27.28 -11.80 3 0 17.21-999 ?-999 ?-999 ? O2 CAC B 239 mGLN^B 18 74.89 29.07 -13.99 74.34 29.82 -13.63 76.12 30.31 -15.78 76.75 30.38 -16.84 75.47 29.01 -15.34 74.40 28.59 -16.33 2 0 15.87-999 ?-999 ?-999 ? C2 CAC B 239 mGLY^B 19 75.97 31.34 -14.96 75.31 31.20 -14.22 76.22 33.43 -16.24 76.89 34.39 -16.57 76.72 32.54 -15.14-999.99-999.99-999.99 1 0 15.11-999 ?-999 ?-999 ? O2 CAC B 239 mASN^B 20 75.05 33.15 -16.80 74.60 32.31 -16.48 74.00 35.40 -17.19 73.58 35.47 -16.00 74.50 34.05 -17.81 73.41 33.37 -18.63 2 0 11.81-999 ?-999 ?-999 ? C2 CAC B 239 mILE^B 21 74.04 36.46 -17.99 74.39 36.27 -18.91 72.08 37.84 -17.58 71.48 37.86 -18.65 73.60 37.76 -17.53 74.18 38.91 -18.38 3 0 9.86-999 ?-999 ?-999 ? O2 CAC B 239 mVAL^B 22 71.41 37.84 -16.42 71.98 37.83 -15.60 69.40 39.25 -16.77 68.49 39.43 -17.55 69.92 37.85 -16.45 69.37 37.41 -15.17 3 0 6.66-999 ?-999 ?-999 ? O2 CAC B 239 mGLU^B 23 70.03 40.24 -16.17 70.77 39.91 -15.59 70.85 42.47 -15.79 71.81 41.91 -15.23 69.67 41.66 -16.35 68.35 42.01 -15.60 2 0 6.38-999 ?-999 ?-999 ? O2 CAC B 239 mTYR^B 24 70.80 43.79 -15.98 70.05 44.07 -16.58 70.99 45.65 -14.42 69.97 46.22 -14.77 71.74 44.73 -15.38 72.35 45.63 -16.42 3 0 9.70-999 ?-999 ?-999 ? O2 CAC B 239 mGLU^B 25 71.53 45.82 -13.23 72.33 45.25 -13.03 71.77 48.08 -12.43 73.02 48.09 -12.51 70.97 46.76 -12.32 71.04 46.22 -10.93 2 0 -6.87-999 ?-999 ?-999 ? CA CA B 237s mILE^B 26 71.03 49.17 -12.42 70.05 48.96 -12.42 71.71 51.01 -10.95 70.73 50.89 -10.15 71.57 50.53 -12.40 70.69 51.49 -13.16 3 0 6.27-999 ?-999 ?-999 ? CL CL B 236 mLEU^B 27 72.90 51.57 -10.59 73.55 51.63 -11.35 73.71 53.51 -9.17 74.54 53.88 -10.02 73.20 52.05 -9.19 74.21 51.13 -8.55 3 0 3.75-999 ?-999 ?-999 ? CL CL B 236 mLEU^B 28 73.21 54.34 -8.25 72.49 53.92 -7.68 74.98 55.69 -7.29 75.04 55.03 -6.26 73.68 55.73 -8.10 72.64 56.59 -7.41 3 0 -4.26-999 ?-999 ?-999 ? CL CL B 236s mARG^B 29 76.02 56.35 -7.76 75.89 56.80 -8.64 77.69 57.83 -7.01 77.31 58.60 -7.87 77.25 56.40 -7.02 78.32 55.55 -7.68 2 0 7.46-999 ?-999 ?-999 ? CL CL B 236 mASP^B 30 78.56 58.16 -6.07 78.76 57.43 -5.42 80.39 59.65 -6.97 80.75 58.72 -7.70 79.14 59.52 -6.05 79.41 60.00 -4.61 2 0 10.73-999 ?-999 ?-999 ? CL CL B 236 mASP^B 31 81.01 60.83 -6.96 80.59 61.51 -6.36 83.43 60.76 -6.96 84.50 61.32 -7.24 82.20 61.06 -7.78 82.26 62.50 -8.31 2 0 14.12-999 ?-999 ?-999 ? CL CL B 236 mSER^B 32 83.28 59.89 -5.96 82.39 59.45 -5.94 85.55 58.93 -5.54 85.47 58.26 -6.59 84.34 59.63 -4.97 83.84 58.73 -3.84 2 0 15.35-999 ?-999 ?-999 ? CL CL B 236 mALA^B 33 86.64 59.07 -4.77 86.53 59.76 -4.05 87.57 56.85 -5.11 87.94 56.22 -6.11 87.88 58.33 -4.94 88.76 58.55 -3.71 2 0 18.19-999 ?-999 ?-999 ? CL CL B 236 mVAL^B 34 86.86 56.30 -4.14 86.79 56.86 -3.32 84.75 55.28 -4.18 84.27 55.70 -3.12 86.25 54.99 -4.28 86.68 54.03 -3.16 3 0 16.02-999 ?-999 ?-999 ? CL CL B 236 mPRO^B 35 84.01 55.09 -5.28 84.47 54.64 -6.04 81.74 54.72 -4.38 81.93 53.51 -4.25 82.61 55.55 -5.29 82.18 55.41 -6.75 3 0 12.40-999 ?-999 ?-999 ? CL CL B 236 mARG^B 36 80.82 55.39 -3.73 80.81 56.37 -3.92 78.56 55.32 -3.17 78.45 56.28 -3.91 79.92 54.76 -2.81 80.31 55.07 -1.36 2 0 10.33-999 ?-999 ?-999 ? CL CL B 236 mPHE^B 37 77.52 54.69 -2.65 77.76 53.86 -2.16 76.10 56.58 -2.13 76.60 56.75 -1.03 76.15 55.19 -2.80 75.14 54.22 -2.19 3 0 7.19-999 ?-999 ?-999 ? CL CL B 236 mPRO^B 38 75.56 57.60 -2.83 75.15 57.37 -3.72 74.44 59.20 -1.33 73.46 59.84 -1.74 75.62 58.95 -2.24 75.58 59.84 -3.47 3 0 8.95-999 ?-999 ?-999 ? CL CL B 236 mLEU^B 39 74.49 58.64 -0.12 75.36 58.21 0.13 72.87 60.13 1.13 71.78 60.57 0.83 73.29 58.69 0.73 73.43 57.79 1.93 3 0 9.75-999 ?-999 ?-999 ? CL CL B 236 mSER^B 40 73.75 60.85 1.79 74.60 60.38 2.01 73.00 63.05 0.92 71.96 63.71 0.96 73.42 62.22 2.14 74.57 62.89 2.90 2 0 13.06-999 ?-999 ?-999 ? CL CL B 236 mGLU^B 41 73.76 63.00 -0.17 74.54 62.37 -0.09 72.03 63.58 -1.97 71.30 64.51 -2.31 73.44 63.84 -1.37 74.53 63.65 -2.46 2 0 12.33-999 ?-999 ?-999 ? CL CL B 236 mLEU^B 42 71.63 62.30 -2.04 72.30 61.62 -1.76 69.29 62.40 -1.48 68.24 62.83 -1.86 70.32 61.94 -2.48 70.22 60.42 -2.67 3 0 9.79-999 ?-999 ?-999 ? CL CL B 236 mGLU^B 43 69.58 62.31 -0.19 70.45 61.87 0.05 68.47 64.39 0.63 67.36 64.87 0.73 68.64 62.85 0.77 69.00 62.43 2.20 2 0 12.44-999 ?-999 ?-999 ? CL CL B 236 mALA^B 44 69.53 65.09 0.29 70.36 64.54 0.17 68.60 66.89 -1.08 67.78 67.78 -1.00 69.47 66.54 0.12 70.89 67.16 0.00 2 0 15.10-999 ?-999 ?-999 ? CL CL B 236 mVAL^B 45 68.72 66.09 -2.14 69.42 65.38 -2.02 66.46 65.91 -3.08 65.53 66.61 -3.54 67.93 66.24 -3.35 68.54 65.37 -4.49 3 0 13.13-999 ?-999 ?-999 ? CL CL B 238 mLEU^B 46 66.24 64.88 -2.29 67.06 64.44 -1.95 64.16 65.56 -1.12 62.94 65.66 -1.11 64.85 64.48 -1.97 64.86 63.13 -1.28 3 0 10.92-999 ?-999 ?-999 ? CL CL B 238 mALA^B 47 64.93 66.40 -0.44 65.91 66.28 -0.60 64.04 68.76 -0.17 63.61 69.71 0.57 64.34 67.40 0.48 65.26 67.60 1.75 2 0 11.50-999 ?-999 ?-999 ? CL CL B 238 mASP^B 48 64.33 68.90 -1.48 64.69 68.08 -1.93 63.56 69.81 -3.59 64.19 69.18 -4.39 64.14 70.14 -2.20 65.49 70.89 -2.28 2 0 10.45-999 ?-999 ?-999 ? CL CL B 238 mGLU^B 49 62.33 70.24 -3.85 61.94 70.76 -3.09 62.43 70.36 -6.39 62.49 69.62 -7.36 61.65 69.95 -5.14 60.32 70.68 -5.20 2 0 7.30-999 ?-999 ?-999 ? CL CL B 238 mGLU^B 50 63.00 71.57 -6.37 62.76 72.12 -5.56 65.15 71.21 -7.64 65.55 70.96 -8.77 63.88 72.04 -7.42 64.23 73.51 -7.16 2 0 10.19-999 ?-999 ?-999 ? CL CL B 238 mLEU^B 51 65.78 70.77 -6.57 65.43 71.08 -5.69 66.46 68.55 -7.24 67.13 67.91 -8.07 66.92 69.90 -6.76 67.66 69.71 -5.46 3 0 12.14-999 ?-999 ?-999 ? CL CL B 238 mTYR^B 52 65.33 68.07 -6.71 64.89 68.62 -6.00 64.45 66.84 -8.66 64.68 65.87 -9.38 64.82 66.79 -7.19 63.63 66.35 -6.42 3 0 9.66-999 ?-999 ?-999 ? CL CL B 238 mLEU^B 53 63.97 67.99 -9.14 63.82 68.70 -8.45 64.96 68.08 -11.43 64.98 67.45 -12.46 63.69 68.14 -10.56 62.91 69.45 -10.82 3 0 9.54-999 ?-999 ?-999 ? CL CL B 238 mALA^B 54 66.01 68.81 -11.03 65.84 69.42 -10.26 67.82 67.25 -11.63 68.35 66.75 -12.61 67.28 68.69 -11.70 68.27 69.59 -11.09 2 0 13.31-999 ?-999 ?-999 ? CL CL B 238 mPHE^B 55 67.74 66.62 -10.46 67.27 67.12 -9.74 67.61 64.36 -11.28 68.25 63.60 -12.01 68.32 65.27 -10.31 68.17 64.73 -8.87 3 0 12.80-999 ?-999 ?-999 ? CL CL B 236 mSER^B 56 66.27 64.43 -11.25 65.92 65.10 -10.59 65.68 63.84 -13.56 65.64 62.89 -14.32 65.40 63.63 -12.08 63.94 63.94 -11.77 2 0 12.09-999 ?-999 ?-999 ? CL CL B 238 mGLU^B 57 65.92 65.07 -14.00 65.87 65.80 -13.32 67.57 64.61 -15.77 67.72 64.02 -16.86 66.24 65.28 -15.40 66.23 66.77 -15.76 2 0 14.31-999 ?-999 ?-999 ? CL CL B 238 mTRP^B 58 68.54 64.70 -14.88 68.33 65.23 -14.06 69.68 62.53 -15.17 70.24 61.88 -16.05 69.82 64.07 -15.10 70.82 64.43 -14.00 3 0 13.72-999 ?-999 ?-999 ? CL CL B 236 mPHE^B 59 68.94 61.97 -14.22 68.43 62.60 -13.64 68.19 59.93 -15.28 68.62 58.91 -15.82 68.90 60.55 -14.07 68.19 60.13 -12.78 3 0 10.49-999 ?-999 ?-999 ? CL CL B 236 mSER^B 60 67.07 60.53 -15.69 66.85 61.40 -15.24 67.00 60.00 -18.09 67.07 59.02 -18.80 66.26 59.94 -16.74 64.91 60.62 -16.81 2 0 12.76-999 ?-999 ?-999 ? CL CL B 236 mGLU^B 61 67.69 61.10 -18.35 67.60 61.83 -17.68 69.70 60.22 -19.58 70.05 59.63 -20.64 68.49 61.18 -19.56 68.93 62.63 -19.79 2 0 15.20-999 ?-999 ?-999 ? CL CL B 236 mALA^B 62 70.38 60.12 -18.44 70.03 60.67 -17.68 71.10 57.80 -18.53 71.79 57.00 -19.20 71.54 59.24 -18.35 72.26 59.39 -17.03 2 0 13.08-999 ?-999 ?-999 ? CL CL B 236 mPHE^B 63 69.94 57.48 -17.94 69.48 58.23 -17.47 68.94 55.81 -19.38 69.19 54.73 -19.90 69.42 56.13 -17.99 68.32 55.91 -16.97 3 0 11.63-999 ?-999 ?-999 ? CL CL B 236 mLEU^B 64 68.28 56.74 -20.03 68.07 57.56 -19.49 69.11 56.28 -22.34 69.01 55.48 -23.27 67.92 56.53 -21.42 67.10 57.72 -21.92 3 0 15.22-999 ?-999 ?-999 ? CL CL B 236 mASP^B 65 70.21 57.00 -22.13 70.10 57.70 -21.43 71.96 55.29 -22.68 72.41 54.62 -23.64 71.46 56.76 -22.86 72.56 57.67 -22.37 2 0 16.48-999 ?-999 ?-999 ? CL CL B 236 mVAL^B 66 71.91 54.81 -21.45 71.65 55.49 -20.77 71.29 52.40 -21.93 71.75 51.49 -22.59 72.23 53.37 -21.17 72.13 53.03 -19.66 3 0 14.47-999 ?-999 ?-999 ? CL CL B 236 mLEU^B 67 69.97 52.64 -21.89 69.71 53.42 -21.32 69.36 51.74 -24.11 69.26 50.67 -24.73 69.02 51.81 -22.62 67.61 52.37 -22.43 3 0 12.72-999 ?-999 ?-999 ? O1 CAC B 239 mLYS^B 68 69.74 52.87 -24.68 69.75 53.66 -24.07 71.35 52.14 -26.43 71.44 51.53 -27.46 70.09 52.94 -26.09 70.25 54.41 -26.53 2 0 15.03-999 ?-999 ?-999 ? O1 CAC B 239 mLYS^B 69 72.30 52.18 -25.53 72.08 52.72 -24.72 73.42 49.96 -25.58 74.15 49.21 -26.24 73.57 51.50 -25.70 74.51 52.06 -24.64 2 0 15.92-999 ?-999 ?-999 ? O1 CAC B 239 mTYR^B 70 72.50 49.50 -24.72 72.06 50.22 -24.18 70.73 47.86 -24.93 69.92 47.69 -24.02 72.19 48.06 -24.58 72.43 47.56 -23.11 3 0 12.46-999 ?-999 ?-999 ? O1 CAC B 239 mPRO^B 71 70.37 47.80 -26.22 71.11 47.79 -26.90 68.28 46.41 -26.39 67.06 46.37 -26.47 68.96 47.77 -26.54 68.93 48.17 -28.00 3 0 10.84-999 ?-999 ?-999 ? O1 CAC B 239 mASN^B 72 69.03 45.34 -26.12 70.00 45.55 -25.98 68.19 43.43 -24.65 67.76 42.27 -24.51 68.42 43.98 -26.03 69.31 43.00 -26.78 2 0 8.26-999 ?-999 ?-999 ? O1 CAC B 239 mASP^B 73 68.54 44.21 -23.63 68.75 45.15 -23.88 67.61 44.37 -21.31 67.14 45.43 -21.58 68.60 43.70 -22.27 70.03 43.78 -21.75 2 0 6.70-999 ?-999 ?-999 ? O1 CAC B 239 mARG^B 74 67.31 43.67 -20.21 67.68 42.74 -20.19 67.36 44.94 -18.17 68.42 44.48 -17.79 66.51 44.18 -19.14 65.81 43.04 -18.37 2 0 -4.92-999 ?-999 ?-999 ? O2 CAC B 239s mPHE^B 75 66.84 46.11 -17.74 65.97 46.35 -18.16 66.58 47.06 -15.52 65.35 47.27 -15.64 67.48 46.96 -16.76 67.81 48.35 -17.35 3 0 8.10-999 ?-999 ?-999 ? O2 CAC B 239 mALA^B 76 67.19 46.93 -14.34 68.15 46.64 -14.43 67.00 48.56 -12.52 68.21 48.83 -12.47 66.54 47.19 -13.03 66.93 46.07 -12.06 2 0 7.17-999 ?-999 ?-999 ? CA CA B 237 mILE^B 77 66.06 49.43 -12.14 65.14 49.12 -12.37 65.73 50.70 -10.05 64.74 50.02 -9.82 66.38 50.71 -11.44 65.90 51.96 -12.24 3 0 6.69-999 ?-999 ?-999 ? CL CL B 236 mASN^B 78 66.33 51.46 -9.14 67.07 52.03 -9.49 65.15 52.69 -7.56 65.58 53.76 -7.92 65.94 51.46 -7.77 67.17 51.48 -6.90 2 0 4.99-999 ?-999 ?-999 ? CL CL B 236s mILE^B 79 63.94 52.58 -7.05 63.60 51.64 -6.96 62.74 53.68 -5.20 62.04 52.72 -4.84 63.24 53.81 -6.67 62.03 53.98 -7.58 3 0 7.33-999 ?-999 ?-999 ? CL CL B 236 mALA^B 80 63.10 54.64 -4.36 63.71 55.31 -4.78 61.20 55.17 -2.92 60.78 56.05 -3.66 62.66 54.72 -2.98 63.61 55.69 -2.15 2 0 8.89-999 ?-999 ?-999 ? CL CL B 236 mPRO^B 81 60.41 54.59 -2.01 60.85 53.97 -1.36 58.73 56.43 -1.92 57.79 56.92 -2.51 58.99 54.92 -2.06 58.37 54.18 -0.89 3 0 12.61-999 ?-999 ?-999 ? CL CL B 236 mGLN^B 82 59.57 57.12 -1.17 60.32 56.58 -0.78 59.55 59.41 -2.21 58.98 60.54 -2.31 59.40 58.54 -0.94 60.27 59.00 0.24 2 0 10.82-999 ?-999 ?-999 ? CL CL B 238 mGLN^B 83 60.28 58.88 -3.19 60.75 58.04 -2.93 59.02 59.62 -5.22 58.80 60.50 -6.06 60.37 59.50 -4.54 61.35 58.74 -5.45 2 0 9.18-999 ?-999 ?-999 ? CL CL B 238 mLEU^B 84 58.11 58.72 -4.86 58.40 58.09 -4.13 55.91 59.87 -5.05 54.87 60.06 -5.64 56.82 58.69 -5.51 56.17 57.32 -5.34 3 0 8.35-999 ?-999 ?-999 ? CL CL B 238 mPHE^B 85 56.31 60.63 -4.03 57.16 60.29 -3.62 55.86 63.05 -4.42 55.24 64.08 -4.25 55.58 61.83 -3.54 55.94 62.13 -2.07 3 0 -5.80-999 ?-999 ?-999 ? CL CL B 238s mTYR^B 86 56.81 62.94 -5.32 57.33 62.08 -5.24 56.49 63.53 -7.69 56.80 62.42 -8.18 57.08 63.97 -6.34 58.58 64.10 -6.51 3 0 -3.43-999 ?-999 ?-999 ? CL CL B 238s mILE^B 87 55.67 64.38 -8.29 55.54 65.24 -7.80 56.06 63.82 -10.70 55.83 63.07 -11.64 55.02 64.03 -9.57 53.98 65.12 -10.02 3 0 -4.19-999 ?-999 ?-999 ? CL CL B 238s mGLU^B 88 57.21 64.48 -10.56 57.25 65.03 -9.73 58.75 62.96 -11.67 59.17 62.57 -12.74 58.31 64.42 -11.51 59.48 65.30 -11.06 2 0 6.41-999 ?-999 ?-999 ? CL CL B 238 mTHR^B 89 58.66 62.17 -10.61 58.30 62.61 -9.79 58.26 60.00 -11.70 58.79 59.31 -12.55 59.09 60.77 -10.69 59.04 60.07 -9.35 2 0 8.36-999 ?-999 ?-999 ? CL CL B 238 mLEU^B 90 56.94 60.20 -11.60 56.68 60.84 -10.88 56.09 60.16 -13.90 55.89 59.50 -14.90 55.99 59.53 -12.48 54.55 59.64 -11.91 3 0 9.49-999 ?-999 ?-999 ? CL CL B 238 mHIS^B 91 56.42 61.43 -13.97 56.55 61.89 -13.09 57.73 61.44 -16.02 57.63 61.24 -17.24 56.57 62.06 -15.26 56.81 63.56 -15.07 3 0 10.11-999 ?-999 ?-999 ? CL CL B 238 mTRP^B 92 58.86 61.19 -15.36 58.89 61.45 -14.39 59.73 59.08 -16.33 60.27 58.50 -17.27 59.94 60.56 -16.13 61.36 60.89 -15.64 3 0 12.47-999 ?-999 ?-999 ? CL CL B 238 mLEU^B 93 58.94 58.44 -15.50 58.61 58.96 -14.72 57.74 56.98 -17.04 57.82 56.04 -17.84 58.62 57.02 -15.82 57.99 56.32 -14.64 3 0 13.99-999 ?-999 ?-999 ? CL CL B 238 mASP^B 94 56.93 58.03 -17.19 56.99 58.74 -16.49 56.81 58.36 -19.57 56.51 57.81 -20.60 56.03 58.12 -18.29 55.04 59.26 -18.08 2 0 14.71-999 ?-999 ?-999 ? CL CL B 238 mLYS^B 95 57.83 59.18 -19.49 57.99 59.57 -18.58 59.53 58.32 -21.14 59.81 58.23 -22.33 58.64 59.47 -20.66 59.45 60.75 -20.46 2 0 16.36-999 ?-999 ?-999 ? CL CL B 238 mLEU^B 96 59.89 57.41 -20.26 59.60 57.63 -19.32 59.76 54.97 -20.92 60.28 53.85 -21.12 60.64 56.21 -20.63 61.60 55.89 -19.52 3 0 15.40-999 ?-999 ?-999 ? O1 CAC B 239 mLYS^B 97 58.45 55.19 -21.01 58.21 56.16 -21.08 57.48 53.22 -22.26 57.04 52.07 -22.21 57.46 54.12 -21.00 56.08 54.71 -20.78 2 0 14.15-999 ?-999 ?-999 ? O1 CAC B 239 mSER^B 98 58.04 53.72 -23.37 58.26 54.69 -23.32 59.28 51.77 -24.24 59.32 50.77 -24.95 58.28 52.86 -24.54 58.79 53.65 -25.77 2 0 13.18-999 ?-999 ?-999 ? O1 CAC B 239 mGLU^B 99 60.05 51.93 -23.17 59.93 52.79 -22.67 60.59 50.08 -21.58 61.37 49.26 -21.15 60.99 50.89 -22.78 62.38 51.47 -22.54 2 0 10.24-999 ?-999 ?-999 ? O1 CAC B 239 mSER^B 100 59.39 50.29 -21.02 58.81 50.93 -21.52 58.93 48.09 -19.84 59.06 47.40 -18.78 59.00 49.61 -19.78 57.65 50.13 -19.29 2 0 9.48-999 ?-999 ?-999 ? O1 CAC B 239 mHIS^B 101 58.73 47.56 -21.05 58.60 48.24 -21.77 60.06 45.44 -21.02 60.17 44.23 -20.92 58.72 46.09 -21.28 58.29 45.72 -22.72 3 0 6.47-999 ?-999 ?-999 ? O1 CAC B 239 mARG^B 102 61.09 46.25 -20.88 60.90 47.22 -21.06 62.99 46.44 -19.25 64.18 46.35 -19.00 62.39 45.74 -20.49 63.38 45.73 -21.69 2 0 4.83-999 ?-999 ?-999 ? O1 CAC B 239 mILE^B 103 62.14 47.06 -18.45 61.18 47.04 -18.74 61.89 47.13 -16.05 60.67 46.97 -16.06 62.62 47.71 -17.23 62.44 49.23 -17.27 3 0 7.74-999 ?-999 ?-999 ? O1 CAC B 239 mTHR^B 104 62.66 46.85 -15.02 63.64 46.90 -15.20 62.35 47.64 -12.78 63.49 48.12 -12.63 62.14 46.50 -13.75 62.84 45.23 -13.20 2 0 8.55-999 ?-999 ?-999 ? O2 CAC B 239 mVAL^B 105 61.28 48.09 -12.11 60.41 47.71 -12.44 61.45 48.26 -9.70 60.53 47.58 -9.37 61.36 49.05 -11.01 60.15 50.03 -10.88 3 0 8.68-999 ?-999 ?-999 ? CA CA B 237 mGLU^B 106 62.60 48.29 -9.05 63.33 48.76 -9.54 62.48 48.77 -6.72 63.14 49.85 -6.64 62.82 47.72 -7.76 64.29 47.26 -7.60 2 0 -5.67-999 ?-999 ?-999 ? CA CA B 237s mMETB 107 61.40 48.51 -5.96 60.97 47.63 -6.16 61.88 49.19 -3.71 61.95 48.02 -3.21 60.95 49.49 -4.91 59.48 49.30 -4.52 2 0 7.74-999 ?-999 ?-999 ? CA CA B 237 mTHR^B 108 62.64 50.20 -3.29 62.47 51.08 -3.73 62.98 49.95 -0.84 61.81 50.31 -0.66 63.63 49.98 -2.25 64.77 51.06 -2.25 2 0 6.64-999 ?-999 ?-999 ? CA CA B 237 mGLU^B 109 63.77 49.49 0.12 64.69 49.23 -0.19 63.60 50.68 2.29 63.33 50.75 3.47 63.36 49.36 1.48 64.07 48.18 2.12 2 0 9.25-999 ?-999 ?-999 ? CA CA B 237 mASP^B 110 64.18 51.68 1.64 64.34 51.48 0.68 63.37 53.63 3.01 62.22 53.68 2.52 64.54 52.95 2.27 65.03 53.97 1.21 2 0 10.87-999 ?-999 ?-999 ? CA CA B 237 mILE^B 111 63.74 54.24 4.13 64.68 54.03 4.40 63.40 56.57 4.86 64.07 57.06 5.76 62.88 55.12 4.89 62.68 54.64 6.35 3 0 14.11-999 ?-999 ?-999 ? CL CL B 236 mPHE^B 112 63.12 57.29 3.83 62.55 56.85 3.14 62.58 59.60 4.24 61.43 59.26 4.38 63.63 58.63 3.74 64.01 58.94 2.30 3 0 13.74-999 ?-999 ?-999 ? CL CL B 236 mASP^B 113 62.98 60.84 4.50 63.96 60.98 4.40 61.12 62.22 3.72 61.62 62.32 2.58 61.99 61.88 4.90 62.65 63.14 5.46 2 0 14.14-999 ?-999 ?-999 ? CL CL B 238 mVAL^B 114 59.80 62.24 3.97 59.54 62.06 4.92 58.96 63.99 2.60 59.03 64.81 3.51 58.83 62.51 2.95 57.46 62.19 3.46 3 0 10.98-999 ?-999 ?-999 ? CL CL B 238 mPRO^B 115 58.95 64.32 1.29 58.98 63.53 0.67 57.86 66.48 1.56 56.77 65.96 1.87 58.91 65.71 0.81 58.50 65.54 -0.64 3 0 8.25-999 ?-999 ?-999 ? CL CL B 238 mGLY^B 116 58.15 67.74 1.83 58.96 68.08 1.35 55.90 68.83 2.37 55.02 68.99 3.21 57.33 68.51 2.76-999.99-999.99-999.99 1 0 9.61-999 ?-999 ?-999 ? CL CL B 238 mHIS^B 117 55.65 68.89 1.08 56.46 68.76 0.50 53.38 67.90 0.72 52.21 67.96 0.45 54.31 69.14 0.57 54.38 69.63 -0.95 3 0 -7.45-999 ?-999 ?-999 ? CL CL B 238s mLYS^B 118 53.91 66.78 1.16 54.91 66.83 1.28 53.13 65.18 2.90 52.50 64.18 3.28 53.08 65.59 1.45 53.50 64.44 0.53 2 0 8.27-999 ?-999 ?-999 ? CL CL B 238 mARG^B 119 53.83 65.96 3.75 54.27 66.76 3.34 52.56 65.76 5.96 52.37 65.05 6.90 53.89 65.60 5.17 55.06 66.31 5.86 2 0 11.76-999 ?-999 ?-999 ? CL CL B 238 mHIS^B 120 51.64 66.62 5.49 51.96 67.16 4.70 49.43 65.47 5.97 48.49 65.32 6.73 50.30 66.77 6.07 49.56 67.94 5.40 3 0 13.45-999 ?-999 ?-999 ? CL CL B 238 mLEU^B 121 49.75 64.54 5.06 50.51 64.81 4.46 49.35 62.41 6.22 50.51 62.37 6.64 49.03 63.25 4.99 49.42 62.44 3.73 3 0 13.48-999 ?-999 ?-999 ? CL CL B 238 mASN^B 122 48.35 61.77 6.81 47.44 62.05 6.50 49.21 59.49 7.24 49.33 59.37 6.05 48.59 60.75 7.83 47.37 60.52 8.72 2 0 15.69-999 ?-999 ?-999 ? CL CL A 237 mALA^B 123 49.63 58.56 8.12 49.39 58.76 9.07 49.57 56.51 6.83 50.12 55.98 5.89 50.38 57.38 7.74 50.91 56.58 9.01 2 0 14.56-999 ?-999 ?-999 ? CL CL A 237 mASN^B 124 48.28 56.38 7.07 47.96 56.88 7.88 47.25 56.28 4.80 47.29 55.63 3.74 47.41 55.57 6.19 46.00 55.40 6.80 2 0 15.56-999 ?-999 ?-999 ? CL CL A 239 mASP^B 125 47.12 57.59 4.78 47.17 58.03 5.68 48.21 58.28 2.72 48.19 58.15 1.51 46.91 58.27 3.51 46.36 59.66 3.70 2 0 15.53-999 ?-999 ?-999 ? CL CL B 238 mLYS^B 126 49.34 58.41 3.39 49.24 58.64 4.36 50.74 56.84 2.11 51.29 56.71 1.02 50.61 58.23 2.73 51.83 58.45 3.67 2 0 13.39-999 ?-999 ?-999 ? CL CL B 238 mASN^B 127 50.40 55.79 2.83 50.06 55.97 3.75 49.60 54.35 0.98 50.02 53.81 -0.05 50.53 54.47 2.21 50.26 53.34 3.18 2 0 14.96-999 ?-999 ?-999 ? CL CL A 239 mALA^B 128 48.38 54.88 1.08 48.18 55.28 1.97 47.99 55.59 -1.28 47.90 55.14 -2.38 47.42 54.86 -0.07 46.10 55.48 0.29 2 0 15.49-999 ?-999 ?-999 ? CL CL A 239 mPHE^B 129 48.58 56.77 -1.05 48.58 57.02 -0.09 50.28 56.80 -2.88 50.32 56.71 -4.08 49.17 57.59 -2.14 49.69 58.89 -1.52 3 0 11.84-999 ?-999 ?-999 ? CL CL B 238 mILE^B 130 51.20 56.21 -2.12 51.11 56.39 -1.14 51.72 54.10 -3.42 52.26 53.68 -4.40 52.25 55.39 -2.71 53.30 54.96 -1.63 3 0 12.39-999 ?-999 ?-999 ? CL CL B 238 mLEU^B 131 50.68 53.47 -2.89 50.32 53.88 -2.04 49.54 52.69 -4.87 49.74 51.97 -5.89 50.13 52.28 -3.53 49.11 51.62 -2.61 3 0 14.94-999 ?-999 ?-999 ? CL CL A 239 mASN^B 132 48.90 53.86 -4.88 48.84 54.33 -4.00 49.37 54.58 -7.20 49.13 54.24 -8.40 48.32 54.39 -6.11 47.60 55.72 -5.84 2 0 14.21-999 ?-999 ?-999 ? CL CL B 238 mLYS^B 133 50.52 55.13 -6.79 50.59 55.29 -5.81 52.21 54.15 -8.22 52.57 54.05 -9.37 51.58 55.45 -7.73 52.63 56.42 -7.11 2 0 12.00-999 ?-999 ?-999 ? CL CL B 238 mILE^B 134 52.28 53.14 -7.36 51.99 53.37 -6.42 51.78 51.26 -8.80 52.24 50.71 -9.80 52.73 51.83 -7.78 52.90 50.90 -6.63 3 0 15.26-999 ?-999 ?-999 ? CL CL B 238 mLYS^B 135 50.47 51.39 -8.55 50.28 51.71 -7.62 49.72 51.74 -10.92 49.75 51.06 -11.96 49.43 51.09 -9.58 48.06 51.51 -9.09 2 0 17.05-999 ?-999 ?-999 ? CL CL B 238 mVAL^B 136 50.00 53.04 -10.89 49.95 53.46 -9.98 51.51 53.17 -12.82 51.46 52.99 -14.02 50.33 53.79 -12.10 50.62 55.30 -11.80 3 0 15.02-999 ?-999 ?-999 ? CL CL B 238 mILE^B 137 52.57 52.82 -12.09 52.44 52.95 -11.11 53.54 50.91 -13.33 54.04 50.56 -14.41 53.79 52.29 -12.70 54.92 52.24 -11.63 3 0 15.88-999 ?-999 ?-999 ? CL CL B 238 mHIS^B 138 52.81 50.10 -12.60 52.61 50.43 -11.68 51.53 49.07 -14.44 51.72 48.37 -15.45 52.35 48.84 -13.13 51.50 48.16 -12.05 3 0 15.11-999 ?-999 ?-999 ? C1 CAC B 239 mGLY^B 139 50.66 50.08 -14.43 50.64 50.61 -13.58 50.60 50.77 -16.83 50.17 50.56 -17.96 49.81 50.37 -15.59-999.99-999.99-999.99 1 0 16.81-999 ?-999 ?-999 ? O1 CAC B 239 mLEU^B 140 51.77 51.35 -16.61 51.97 51.48 -15.64 53.45 50.54 -18.17 54.21 50.64 -19.15 52.67 51.74 -17.67 53.62 52.80 -17.18 3 0 15.06-999 ?-999 ?-999 ? O1 CAC B 239 mGLY^B 141 53.26 49.39 -17.53 52.68 49.45 -16.72 55.28 47.88 -17.54 55.98 47.05 -18.14 53.87 48.17 -18.03-999.99-999.99-999.99 1 0 11.74-999 ?-999 ?-999 ? O1 CAC B 239 mTYR^B 142 55.76 48.60 -16.52 55.20 49.40 -16.29 56.85 46.90 -15.04 55.77 46.63 -14.45 57.01 48.21 -15.82 57.45 49.30 -14.86 3 0 10.54-999 ?-999 ?-999 ? O1 CAC B 239 mHIS^B 143 57.92 46.10 -14.97 58.63 46.29 -15.64 58.30 45.74 -12.65 59.14 46.65 -12.63 57.95 45.04 -13.94 58.95 43.90 -14.21 3 0 9.20-999 ?-999 ?-999 ? C1 CAC B 239 mILE^B 144 57.63 45.36 -11.57 56.93 44.65 -11.72 58.31 44.85 -9.33 57.58 43.87 -9.14 57.91 45.95 -10.28 56.76 46.79 -9.69 3 0 11.15-999 ?-999 ?-999 ? CA CA B 237 mALA^B 145 59.49 45.01 -8.76 59.96 45.85 -9.04 60.14 44.75 -6.43 60.37 45.94 -6.28 60.04 44.09 -7.81 61.46 43.68 -8.31 2 0 8.81-999 ?-999 ?-999 ? CA CA B 237 mILE^B 146 59.96 43.98 -5.41 59.58 43.08 -5.63 61.73 44.08 -3.77 62.11 42.88 -3.77 60.30 44.45 -4.08 59.38 43.91 -3.00 3 0 8.51-999 ?-999 ?-999 ? CA CA B 237 mASP^B 147 62.53 45.08 -3.49 62.08 45.97 -3.49 64.19 44.59 -1.74 63.47 45.09 -0.90 63.97 44.80 -3.21 64.83 46.00 -3.61 2 0 -5.53-999 ?-999 ?-999 ? CA CA B 237s mASP^B 148 65.23 43.84 -1.43 65.69 43.46 -2.23 64.52 43.31 0.90 64.36 44.04 1.90 65.68 43.60 -0.07 66.48 44.78 0.46 2 0 7.32-999 ?-999 ?-999 ? CA CA B 237 mVAL^B 149 63.72 42.28 0.64 63.96 41.75 -0.18 63.11 41.58 2.87 64.26 41.10 2.97 62.57 41.99 1.53 61.63 40.83 1.07 3 0 6.65-999 ?-999 ?-999 ? CL CL A 238 mSER^B 150 62.31 41.87 3.91 61.41 42.19 3.59 63.74 42.73 5.78 64.30 42.58 6.80 62.65 41.76 5.36 63.00 40.30 5.74 2 0 -3.60-999 ?-999 ?-999 ? CL CL A 238s mCYH^B 151 63.96 43.75 4.95 63.48 43.67 4.08 64.01 46.14 5.24 62.95 46.20 4.58 64.82 44.88 5.28 66.03 44.98 4.30 2 0 6.60-999 ?-999 ?-999 ? CL CL A 238 mGLY^B 152 64.51 47.16 5.94 65.31 46.91 6.50 62.46 48.48 6.13 61.98 47.78 7.01 63.96 48.51 5.90-999.99-999.99-999.99 1 0 8.56-999 ?-999 ?-999 ? CL CL A 238 mLEU^B 153 61.70 49.20 5.30 62.20 49.80 4.69 59.59 48.03 4.45 58.33 47.91 4.41 60.24 49.07 5.34 59.53 50.42 5.13 3 0 8.20-999 ?-999 ?-999 ? CL CL A 238 mASN^B 154 60.38 47.22 3.80 61.35 47.44 3.93 59.60 44.85 3.75 60.09 43.78 3.44 59.91 46.11 2.99 60.82 45.87 1.81 2 0 6.70-999 ?-999 ?-999 ? CL CL A 238 mSER^B 155 58.73 45.00 4.75 58.45 45.95 4.87 57.12 43.19 4.86 56.63 43.64 3.83 58.22 43.92 5.59 57.63 44.54 6.87 2 0 3.74-999 ?-999 ?-999 ? CL CL A 238 mLEU^B 156 56.77 42.00 5.37 57.28 41.74 6.18 54.44 41.98 4.58 53.79 41.91 3.54 55.73 41.19 4.75 55.49 39.96 5.61 3 0 4.97-999 ?-999 ?-999 ? CL CL A 238 mGLU^B 157 54.03 42.75 5.57 54.59 42.67 6.40 52.87 44.53 4.21 51.85 44.69 3.47 52.83 43.63 5.41 52.64 44.48 6.65 2 0 6.71-999 ?-999 ?-999 ? CL CL A 239 mARG^B 158 53.99 45.18 3.99 54.71 45.02 4.68 54.06 45.24 1.51 53.39 45.61 0.53 54.12 46.04 2.83 55.43 46.79 2.87 2 0 8.86-999 ?-999 ?-999 ? CL CL A 238 mVAL^B 159 54.74 44.10 1.51 55.20 43.87 2.36 53.33 42.87 0.02 52.91 42.90 -1.14 54.76 43.27 0.32 55.65 42.02 0.50 3 0 9.07-999 ?-999 ?-999 ? CL CL A 238 mMETB 160 52.58 42.48 1.04 53.07 42.39 1.90 50.40 43.36 0.29 49.55 43.13 -0.55 51.15 42.19 0.88 50.40 41.72 2.15 2 0 -5.83-999 ?-999 ?-999 ? CL CL A 239s mSER^B 161 50.65 44.61 0.71 51.34 44.72 1.42 50.24 45.93 -1.36 49.42 46.41 -2.15 49.90 45.70 0.11 50.12 46.99 0.92 2 0 7.67-999 ?-999 ?-999 ? CL CL A 239 mTYR^B 162 51.48 45.64 -1.73 52.05 45.23 -1.02 51.49 44.78 -4.01 51.61 44.85 -5.22 51.94 45.92 -3.11 53.46 46.02 -3.24 3 0 10.76-999 ?-999 ?-999 ? CL CL A 239 mLEU^B 163 50.95 43.73 -3.44 50.57 43.89 -2.53 50.30 42.48 -5.56 50.85 41.83 -6.50 50.95 42.45 -4.15 50.29 41.38 -3.28 3 0 9.81-999 ?-999 ?-999 ? CL CL A 239 mPRO^B 164 49.17 43.22 -5.75 48.80 43.74 -4.99 49.55 43.57 -8.21 49.42 43.09 -9.35 48.59 43.19 -7.07 47.47 44.22 -6.92 3 0 12.15-999 ?-999 ?-999 ? CL CL A 239 mTYR^B 165 50.51 44.46 -7.91 50.65 44.62 -6.94 52.66 44.59 -9.12 53.38 45.12 -9.94 51.26 45.14 -8.91 51.31 46.67 -8.56 3 0 14.99-999 ?-999 ?-999 ? CL CL A 239 mILE^B 166 53.06 43.57 -8.35 52.34 43.17 -7.78 54.63 41.81 -9.10 53.67 41.06 -9.26 54.46 43.10 -8.36 55.14 43.10 -6.95 3 0 13.87-999 ?-999 ?-999 ? C1 CAC B 239 mILE^B 167 55.85 41.55 -9.60 56.53 42.27 -9.50 57.28 39.53 -9.57 57.49 38.33 -9.86 56.11 40.30 -10.23 56.30 40.53 -11.73 3 0 10.79-999 ?-999 ?-999 ? C1 CAC B 239 mGLU^B 168 57.97 40.19 -8.66 57.53 41.04 -8.36 59.48 40.14 -6.73 59.19 41.25 -6.34 59.24 39.71 -8.16 60.33 40.20 -9.08 2 0 11.56-999 ?-999 ?-999 ? C1 CAC B 239 mILE^B 169 60.06 39.25 -5.95 60.14 38.33 -6.34 61.95 39.12 -4.49 62.28 37.97 -4.84 60.54 39.61 -4.64 59.62 39.12 -3.53 3 0 10.71-999 ?-999 ?-999 ? CA CA B 237 mLYS^B 170 62.78 40.04 -3.99 62.33 40.88 -3.71 64.68 39.82 -2.41 64.35 40.70 -1.68 64.22 39.82 -3.86 65.03 40.92 -4.59 2 0 8.47-999 ?-999 ?-999 ? CA CA B 237 mPHE^B 171 65.50 38.85 -2.06 65.76 38.27 -2.84 67.49 38.67 -0.82 68.09 37.94 -1.65 65.98 38.61 -0.70 65.54 37.23 -0.24 3 0 10.17-999 ?-999 ?-999 ? CA CA B 237 mSER^B 172 68.10 39.54 -0.03 67.51 39.97 0.65 70.31 39.36 1.02 70.18 39.89 2.14 69.52 39.85 -0.17 69.68 41.33 -0.32 2 0 9.34-999 ?-999 ?-999 ? CA CA B 237 mLEU^B 173 71.13 38.36 0.79 71.21 38.14 -0.19 72.79 38.60 2.53 72.92 38.56 3.72 71.83 37.66 1.85 72.64 36.49 1.29 3 0 12.76-999 ?-999 ?-999 ? CA CA B 237 mILE^B 174 73.40 39.45 1.73 73.19 39.25 0.77 73.77 41.46 3.25 74.57 42.05 3.98 74.27 40.56 2.12 74.38 41.51 0.89 3 0 12.05-999 ?-999 ?-999 ? CA CA B 237 mHIS^B 175 72.46 41.62 3.36 71.91 41.15 2.67 71.78 41.69 5.73 71.29 42.27 6.70 71.91 42.42 4.42 70.51 42.93 4.01 3 0 12.02-999 ?-999 ?-999 ? CA CA B 237 mPHE^B 176 72.16 40.41 5.75 72.62 40.10 4.92 73.13 38.72 7.27 72.99 37.59 7.76 71.92 39.56 6.90 70.75 38.64 6.59 3 0 12.20-999 ?-999 ?-999 ? CL CL A 238 mLYS^B 177 74.31 39.31 7.16 74.25 40.23 6.76 75.57 37.95 8.92 76.13 36.86 9.05 75.56 38.67 7.56 76.67 39.71 7.61 2 0 15.92-999 ?-999 ?-999 ? CL CL A 238 mASN^B 178 75.00 38.56 9.95 74.43 39.35 9.74 74.20 36.98 11.73 74.30 36.49 12.85 75.25 38.01 11.27 75.50 39.14 12.29 2 0 16.16-999 ?-999 ?-999 ? CL CL A 238 mILE^B 179 73.27 36.61 10.85 73.31 37.09 9.98 72.73 34.18 10.69 72.89 33.94 9.49 72.28 35.59 11.13 70.93 35.87 10.40 3 0 14.10-999 ?-999 ?-999 ? CL CL A 238 mPRO^B 180 72.86 33.23 11.65 72.70 33.50 12.60 72.31 31.42 10.07 71.07 31.58 10.12 73.22 31.87 11.21 72.99 31.01 12.46 3 0 16.67-999 ?-999 ?-999 ? CL CL A 236 mLEU^B 181 72.96 30.88 9.05 73.93 30.70 9.20 71.15 29.60 8.10 70.11 29.72 7.48 72.29 30.57 7.83 73.25 30.02 6.79 3 0 16.36-999 ?-999 ?-999 ? CL CL A 238 mGLU^B 182 71.31 28.70 9.06 72.17 28.74 9.55 69.01 28.47 9.92 67.86 28.00 9.79 70.22 27.74 9.31 70.68 26.60 10.22 2 0 14.92-999 ?-999 ?-999 ? CL CL A 236 mASP^B 183 69.27 29.61 10.57 70.25 29.82 10.67 67.61 31.33 9.95 66.38 31.45 9.78 68.20 30.47 11.10 68.69 31.36 12.25 2 0 12.50-999 ?-999 ?-999 ? CL CL A 236 mLEU^B 184 68.50 31.94 9.15 69.46 31.85 9.43 67.30 31.84 6.97 66.41 32.32 6.30 68.06 32.69 7.98 69.26 33.32 7.31 3 0 11.82-999 ?-999 ?-999 ? CL CL A 238 mLEU^B 185 67.65 30.57 6.92 68.37 30.31 7.56 65.52 29.55 6.15 64.81 29.41 5.18 67.05 29.65 5.99 67.69 28.28 6.17 3 0 13.69-999 ?-999 ?-999 ? CL CL A 238 mLEU^B 186 65.03 29.66 7.38 65.72 29.78 8.09 62.85 30.83 7.05 61.76 30.68 6.54 63.58 29.60 7.62 63.30 29.39 9.10 3 0 12.17-999 ?-999 ?-999 ? CL CL A 238 mPHE^B 187 63.45 32.01 7.12 64.29 32.03 7.66 62.96 33.03 4.94 61.97 33.37 4.24 62.89 33.16 6.44 63.55 34.47 6.84 3 0 8.65-999 ?-999 ?-999 ? CL CL A 238 mILE^B 188 64.08 32.53 4.41 64.82 32.36 5.07 63.09 31.27 2.50 62.41 31.46 1.49 64.15 32.28 2.96 65.55 31.86 2.50 3 0 10.90-999 ?-999 ?-999 ? CL CL A 238 mLYS^B 189 62.92 30.22 3.25 63.54 30.17 4.04 60.44 29.85 2.92 59.65 29.62 1.99 61.88 29.24 2.91 61.97 28.10 3.86 2 0 12.97-999 ?-999 ?-999 ? CL CL A 238 mALA^B 190 60.12 30.64 3.92 60.83 30.67 4.63 58.58 32.30 2.79 57.46 32.24 2.27 58.87 31.40 3.97 58.76 32.28 5.25 2 0 10.46-999 ?-999 ?-999 ? CL CL A 238 mTRP^B 191 59.54 33.16 2.41 60.33 33.21 3.02 59.41 33.17 -0.09 58.76 33.58 -1.03 59.44 33.97 1.21 60.59 34.99 1.13 3 0 9.60-999 ?-999 ?-999 ? CL CL A 238 mALA^B 192 60.11 32.04 -0.18 60.63 31.82 0.65 58.68 30.65 -1.60 58.17 30.67 -2.71 60.08 31.22 -1.40 61.06 30.07 -1.33 2 0 13.39-999 ?-999 ?-999 ? CL CL A 238 mASN^B 193 58.08 30.17 -0.50 58.63 30.23 0.33 55.73 30.73 -0.90 54.94 30.64 -1.83 56.74 29.60 -0.56 56.45 28.90 0.73 2 0 14.47-999 ?-999 ?-999 ? CL CL A 238 mPHE^B 194 55.81 31.83 -0.19 56.46 31.79 0.57 55.03 33.29 -2.03 53.94 33.35 -2.68 54.99 32.99 -0.52 55.42 34.20 0.31 3 0 11.72-999 ?-999 ?-999 ? CL CL A 239 mALA^B 195 56.26 33.44 -2.58 57.01 33.32 -1.93 55.79 32.72 -4.91 55.02 33.11 -5.83 56.48 33.75 -4.00 58.01 33.85 -4.34 2 0 14.13-999 ?-999 ?-999 ? CL CL A 238 mGLN^B 196 56.01 31.43 -4.65 56.67 31.25 -3.93 53.82 30.43 -5.34 53.18 30.22 -6.37 55.31 30.39 -5.39 55.67 28.98 -4.91 2 0 16.12-999 ?-999 ?-999 ? CL CL A 239 mLYS^B 197 53.25 30.60 -4.14 53.90 30.65 -3.38 51.21 31.89 -4.76 50.14 31.79 -5.35 51.79 30.71 -3.98 51.36 30.74 -2.49 2 0 13.52-999 ?-999 ?-999 ? CL CL A 239 mASN^B 198 51.96 32.97 -4.84 52.85 32.88 -4.39 52.05 34.33 -6.96 51.99 35.41 -7.54 51.51 34.17 -5.53 51.84 35.33 -4.64 2 0 12.50-999 ?-999 ?-999 ? CL CL A 239 mLYS^B 199 52.58 33.24 -7.53 52.54 32.41 -6.98 54.09 34.51 -9.06 54.00 35.22 -10.07 53.15 33.31 -8.87 52.03 33.31 -9.94 2 0 14.43-999 ?-999 ?-999 ? C1 CAC B 239 mLEU^B 200 54.98 34.73 -8.09 54.88 34.13 -7.30 57.32 35.07 -8.40 57.58 34.00 -7.91 56.01 35.75 -8.17 56.10 36.53 -6.86 3 0 12.83-999 ?-999 ?-999 ? C1 CAC B 239 mASP^B 201 58.22 35.76 -9.07 57.86 36.59 -9.50 60.31 35.59 -7.85 60.23 36.70 -7.33 59.59 35.30 -9.17 60.33 36.06 -10.27 2 0 10.94-999 ?-999 ?-999 ? C1 CAC B 239 mPHE^B 202 61.06 34.63 -7.34 61.03 33.76 -7.84 63.30 34.86 -6.50 63.82 33.87 -7.00 61.85 34.86 -6.13 61.56 33.72 -5.14 3 0 13.68-999 ?-999 ?-999 ? CA CA B 237 mVAL^B 203 63.99 35.93 -6.16 63.41 36.61 -5.71 66.16 36.16 -5.08 65.76 36.85 -4.18 65.41 36.12 -6.41 65.65 37.49 -7.17 3 0 11.22-999 ?-999 ?-999 ? CA CA B 237 mVAL^B 204 67.25 35.40 -4.94 67.39 34.72 -5.67 69.44 36.12 -4.38 70.02 35.57 -5.30 68.16 35.54 -3.83 68.41 34.20 -3.18 3 0 11.66-999 ?-999 ?-999 ? CA CA B 237 mGLU^B 205 69.81 37.29 -3.86 69.18 37.65 -3.17 72.08 37.77 -3.22 71.76 37.47 -2.08 71.03 37.97 -4.27 70.81 39.49 -4.31 2 0 9.61-999 ?-999 ?-999 ? CA CA B 237 mGLY^B 206 73.31 38.01 -3.60 73.36 38.21 -4.58 74.97 36.61 -2.37 75.53 36.41 -1.32 74.47 38.00 -2.69-999.99-999.99-999.99 1 0 11.47-999 ?-999 ?-999 ? CA CA B 237 mILE^B 207 74.73 35.66 -3.26 74.19 35.98 -4.03 76.67 34.12 -3.57 77.02 34.27 -4.74 75.20 34.28 -3.12 74.36 33.29 -3.94 3 0 14.81-999 ?-999 ?-999 ? CA CA B 237 mGLU^B 208 77.53 33.77 -2.63 77.10 33.49 -1.77 79.43 32.75 -3.85 80.34 33.00 -4.65 78.96 33.79 -2.86 79.68 33.61 -1.52 2 0 17.33-999 ?-999 ?-999 ? CA CA B 237 mTHR^B 209 78.84 31.57 -3.82 78.12 31.46 -3.13 78.13 29.54 -4.91 77.14 29.59 -4.19 79.24 30.54 -4.74 80.47 29.78 -4.24 2 0 19.86-999 ?-999 ?-999 ? CA CA B 237 mLYS^B 210 78.35 28.64 -5.88 79.19 28.79 -6.38 77.34 26.61 -4.97 76.35 25.89 -4.82 77.44 27.54 -6.17 77.93 26.74 -7.38 2 0 21.54-999 ?-999 ?-999 ? CA CA B 237 mGLU^B 211 78.37 26.63 -4.12 79.12 27.23 -4.38 77.16 26.25 -2.07 76.32 25.46 -1.68 78.36 25.81 -2.90 79.66 26.00 -2.12 2 0 23.70-999 ?-999 ?-999 ? CA CA B 237 mTHR^B 212 77.06 27.56 -1.88 77.78 28.10 -2.30 74.60 27.75 -1.68 73.65 27.51 -0.95 75.96 28.11 -1.11 76.08 29.62 -1.04 2 0 21.00-999 ?-999 ?-999 ? CA CA B 237 mMETB 213 74.51 27.70 -3.01 75.36 27.92 -3.49 72.81 26.01 -3.22 71.65 25.83 -2.89 73.26 27.34 -3.67 73.40 27.28 -5.19 2 0 20.43-999 ?-999 ?-999 ? CA CA B 237 mTHR^B 214 73.72 25.04 -3.25 74.63 25.30 -3.55 72.91 23.69 -1.39 71.99 22.93 -1.00 73.33 23.71 -2.85 74.45 22.71 -3.13 2 0 24.04-999 ?-999 ?-999 ? CA CA B 237 mLEU^B 215 73.59 24.52 -0.60 74.30 25.04 -1.07 71.86 25.09 1.06 71.12 24.52 1.86 73.30 24.66 0.84 74.22 25.69 1.48 3 0 22.34-999 ?-999 ?-999 ? CL CL A 238 mLEU^B 216 71.46 26.13 0.32 72.18 26.51 -0.26 69.11 25.61 -0.18 67.91 25.68 0.09 70.10 26.64 0.37 70.01 27.92 -0.45 3 0 19.18-999 ?-999 ?-999 ? CL CL A 238 mGLU^B 217 69.65 24.67 -0.95 70.65 24.69 -0.94 68.40 22.54 -0.91 67.35 21.98 -1.18 68.89 23.70 -1.73 69.77 23.14 -2.85 2 0 21.75-999 ?-999 ?-999 ? CL CL A 238 mSER^B 218 69.20 22.13 0.06 70.06 22.62 0.14 67.56 21.40 1.65 66.59 20.64 1.68 68.81 21.03 0.91 69.90 20.73 1.92 2 0 21.96-999 ?-999 ?-999 ? CL CL A 236 mHIS^B 219 67.56 22.57 2.25 68.33 23.17 2.01 65.29 23.56 2.51 64.79 24.63 2.93 66.50 22.92 3.17 67.05 23.78 4.27 3 0 18.50-999 ?-999 ?-999 ? CL CL A 236 mGLY^B 220 64.83 22.85 1.47 65.46 22.13 1.18 63.24 24.45 0.22 62.12 24.93 0.31 63.54 23.09 0.80-999.99-999.99-999.99 1 0 19.66-999 ?-999 ?-999 ? CL CL A 238 mVAL^B 221 64.23 25.10 -0.38 65.14 24.70 -0.24 64.12 25.73 -2.58 65.25 25.47 -3.00 63.97 26.28 -1.17 65.01 27.41 -0.90 3 0 17.74-999 ?-999 ?-999 ? CL CL A 238 mSER^B 222 63.02 25.52 -3.31 62.18 25.89 -2.91 63.16 25.71 -5.84 64.10 25.59 -6.66 63.10 24.79 -4.60 61.95 23.77 -4.70 2 0 20.32-999 ?-999 ?-999 ? C1 CAC B 239 mILE^B 223 62.19 26.63 -5.94 61.57 26.65 -5.15 62.58 28.94 -6.81 62.09 29.62 -5.85 62.07 27.52 -7.11 60.59 27.56 -7.63 3 0 16.57-999 ?-999 ?-999 ? C1 CAC B 239 mPHE^B 224 63.57 29.37 -7.62 63.90 28.70 -8.28 65.30 30.91 -8.51 65.80 29.97 -9.12 64.12 30.69 -7.54 64.49 31.07 -6.07 3 0 14.52-999 ?-999 ?-999 ? C1 CAC B 239 mGLN^B 225 65.67 32.16 -8.63 65.07 32.79 -8.14 67.82 33.09 -8.35 67.44 33.86 -7.46 66.82 32.62 -9.39 66.37 33.82 -10.23 2 0 12.26-999 ?-999 ?-999 ? O2 CAC B 239 mGLY^B 226 69.05 32.60 -8.43 69.16 31.91 -9.14 71.06 33.98 -8.34 71.36 33.76 -9.53 70.13 33.04 -7.57-999.99-999.99-999.99 1 0 14.16-999 ?-999 ?-999 ? CA CA B 237 mTYR^B 227 71.51 35.05 -7.67 71.09 35.16 -6.77 73.84 35.91 -7.43 73.82 36.00 -6.19 72.53 35.95 -8.26 72.06 37.41 -8.35 3 0 12.06-999 ?-999 ?-999 ? CA CA B 237 mLEU^B 228 74.96 35.79 -8.14 74.79 35.65 -9.11 76.60 37.29 -7.04 76.05 38.31 -7.53 76.29 35.88 -7.56 77.34 35.48 -8.65 3 0 13.83-999 ?-999 ?-999 ? CA CA B 237 mVAL^B 229 77.53 37.34 -6.08 77.76 36.44 -5.70 79.12 39.01 -6.70 79.89 38.21 -7.17 78.13 38.58 -5.63 78.85 38.38 -4.27 3 0 13.03-999 ?-999 ?-999 ? CA CA B 237 mASN^B 230 79.00 40.26 -7.17 78.19 40.75 -6.84 80.00 42.38 -7.96 79.11 42.99 -7.40 79.95 40.84 -8.08 79.69 40.36 -9.53 2 0 13.43-999 ?-999 ?-999 ? CA CA B 237 mLYS^B 231 81.09 42.99 -8.40 81.74 42.39 -8.86 80.58 45.18 -9.34 80.76 44.90 -10.50 81.29 44.42 -8.23 82.78 44.70 -8.30 2 0 13.54-999 ?-999 ?-999 ? CA CA B 237 mPRO^B 232 79.78 46.19 -8.99 79.56 46.22 -8.01 80.45 47.96 -10.60 81.50 47.99 -10.04 79.29 47.13 -10.01 78.31 48.00 -9.27 3 0 11.11-999 ?-999 ?-999 ? CL CL B 236 mPHE^B 233 80.25 48.62 -11.73 79.33 48.49 -12.10 80.63 50.55 -13.20 79.42 50.46 -13.52 81.28 49.44 -12.38 82.24 48.59 -13.30 3 0 12.66-999 ?-999 ?-999 ? CL CL B 236 mPRO^B 234 81.43 51.60 -13.57 82.39 51.56 -13.31 80.19 52.26 -15.61 80.68 51.36 -16.33 80.86 52.70 -14.31 82.05 53.58 -14.63 3 0 12.78-999 ?-999 ?-999 ? CL CL B 236 mVAL^B 235 79.11 52.96 -15.90 78.89 53.67 -15.23 79.01 53.14 -18.34 79.75 54.12 -18.34 78.32 52.71 -17.09 77.00 53.51 -17.09 3 0 12.90-999 ?-999 ?-999 ? CL CL B 236