HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 25-MAY-05 1ZSW COMPND GLYOXALASE FAMILY PROTEIN; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: METALLO PROTEIN; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS CEREUS; SOURCE 3 ORGANISM_TAXID: 226900; SOURCE 4 STRAIN: ATCC 14579; SOURCE 5 GENE: AAP08011; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21-DE3; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PMCSG7 AUTHOR G.MINASOV,L.SHUVALOVA,J.S.BRUNZELLE,F.R.COLLART,W.F.ANDERSON,MIDWEST AUTHOR 2 CENTER FOR STRUCTURAL GENOMICS (MCSG) HET ZN A 315 1 HET BME A 316 8 SITE 1 AC1 4 HIS A 9 HIS A 222 GLU A 270 BME A 316 SITE 1 AC2 11 HIS A 9 SER A 11 HIS A 46 PHE A 48 mVAL.A -13 26.84 10.42 41.90 26.40 9.71 42.45 26.45 12.42 40.49 25.39 11.98 40.03 27.50 11.47 41.08 28.35 10.87 39.92 3 0 47.91-999 ?-999 ?-999 ? ZN ZN A 315 mASP.A -12 26.76 13.72 40.50 27.61 13.93 40.99 26.15 14.72 38.35 27.14 15.28 37.86 25.93 14.73 39.85 26.20 16.12 40.43 2 0 44.40-999 ?-999 ?-999 ? ZN ZN A 315 mLEU.A -11 25.22 14.11 37.63 24.42 13.84 38.16 24.53 14.79 35.31 24.75 14.85 34.10 25.36 13.86 36.19 24.97 12.41 35.86 3 0 43.67-999 ?-999 ?-999 ? ZN ZN A 315 mGLY.A -10 23.57 15.48 35.92 23.57 15.40 36.92 22.92 17.77 35.14 24.07 18.18 34.89 22.61 16.29 35.18-999.99-999.99-999.99 1 0 39.87-999 ?-999 ?-999 ? ZN ZN A 315 mTHR.A -9 21.89 18.58 35.39 21.06 18.09 35.68 21.98 20.74 36.61 21.62 21.92 36.72 21.94 20.03 35.25 20.72 20.56 34.47 2 0 37.07-999 ?-999 ?-999 ? ZN ZN A 315 mGLU.A -8 22.41 20.01 37.64 22.69 19.08 37.39 23.23 21.86 39.08 22.74 22.85 39.65 22.46 20.54 39.00 23.09 19.51 39.97 2 0 38.12-999 ?-999 ?-999 ? ZN ZN A 315 mASN.A -7 24.42 21.90 38.48 24.63 21.10 37.92 25.18 24.12 37.58 25.99 25.04 37.55 25.31 23.04 38.65 26.78 22.60 38.81 2 0 39.00-999 ?-999 ?-999 ? ZN ZN A 315 mLEU.A -6 24.19 24.02 36.70 23.54 23.27 36.86 23.50 26.33 36.04 22.58 26.34 36.88 24.11 25.00 35.60 23.31 24.46 34.42 3 0 36.31-999 ?-999 ?-999 ? ZN ZN A 315 mTYR.A -5 23.99 27.41 35.44 24.73 27.20 34.80 22.31 29.12 34.81 22.41 29.06 33.60 23.50 28.76 35.70 24.62 29.80 35.49 3 0 34.19-999 ?-999 ?-999 ? ZN ZN A 315 mPHE.A -4 21.21 29.53 35.46 21.26 29.36 36.44 19.86 31.57 35.44 20.13 31.77 36.65 20.06 30.18 34.80 18.78 29.33 35.02 3 0 30.36-999 ?-999 ?-999 ? ZN ZN A 315 mGLN.A -3 19.33 32.54 34.69 19.10 32.25 33.76 17.94 34.06 36.15 17.94 34.92 37.05 19.14 33.91 35.22 19.04 34.93 34.08 2 0 28.39-999 ?-999 ?-999 ? ZN ZN A 315 mSER.A -2 16.91 33.26 35.92 17.01 32.66 35.13 15.31 31.85 36.95 15.77 30.94 36.24 15.74 33.28 36.78 14.61 34.08 36.13 2 0 25.99-999 ?-999 ?-999 ? ZN ZN A 315 mASN.A -1 14.40 31.66 37.89 14.19 32.47 38.44 12.65 30.16 37.08 12.01 29.12 37.14 13.77 30.39 38.08 13.29 30.23 39.52 2 0 25.94-999 ?-999 ?-999 ? ZN ZN A 315 mALA.A 0 12.44 31.07 36.14 13.08 31.84 36.14 11.43 29.61 34.40 12.48 29.33 33.80 11.33 30.90 35.18 11.24 32.10 34.23 2 0 22.67-999 ?-999 ?-999 ? ZN ZN A 315 mMET.A 1 10.36 28.83 34.37 9.55 29.21 34.83 9.92 27.56 32.24 9.96 26.53 31.55 10.40 27.53 33.70 9.65 26.46 34.51 2 0 23.36-999 ?-999 ?-999 ? ZN ZN A 315 mTYR.A 2 9.47 28.74 31.78 9.44 29.47 32.47 9.45 30.30 29.92 9.53 31.24 30.73 9.08 28.93 30.39 7.56 28.79 30.20 3 0 20.86-999 ?-999 ?-999 ? ZN ZN A 315 mGLU.A 3 9.66 30.42 28.61 9.63 29.56 28.12 8.61 32.45 27.74 7.56 31.82 27.58 9.93 31.71 27.97 10.60 31.50 26.61 2 0 19.80-999 ?-999 ?-999 ? ZN ZN A 315 mILE.A 4 8.68 33.77 27.71 9.57 34.14 27.97 7.87 35.18 25.98 8.80 35.98 25.87 7.53 34.59 27.33 7.27 35.73 28.37 3 0 16.32-999 ?-999 ?-999 ? ZN ZN A 315 mLYS.A 5 7.12 34.82 24.95 6.32 34.28 25.19 7.35 36.70 23.28 8.01 37.19 22.37 7.48 35.22 23.59 6.74 34.40 22.55 2 0 16.53-999 ?-999 ?-999 ? ZN ZN A 315 mGLY.A 6 6.49 37.40 24.01 6.07 36.90 24.77 4.88 39.26 24.22 4.17 38.52 24.92 6.22 38.80 23.67-999.99-999.99-999.99 1 0 14.24-999 ?-999 ?-999 ? ZN ZN A 315 mHIS^A 7 4.56 40.50 23.90 5.29 41.01 23.45 2.16 40.28 23.44 2.36 39.88 22.27 3.23 41.03 24.21 3.08 42.52 23.87 3 0 10.93-999 ?-999 ?-999 ? ZN ZN A 315 mHIS^A 8 0.98 40.18 24.07 0.99 40.58 24.98 -1.14 40.59 22.86 -1.48 40.56 21.68 -0.20 39.54 23.44 -0.90 38.66 24.48 3 0 8.44-999 ?-999 ?-999 ? ZN ZN A 315 mHIS^A 9 -1.56 41.53 23.70 -1.26 41.41 24.65 -2.32 43.72 24.28 -1.74 43.51 25.36 -2.39 42.65 23.25 -3.87 42.24 23.03 3 0 6.55-999 ?-999 ?-999 ? ZN ZN A 315s mILE^A 10 -2.91 44.87 23.95 -3.29 44.90 23.03 -4.34 46.60 24.75 -4.82 46.67 23.62 -2.97 45.97 24.91 -1.78 46.97 24.67 3 0 6.47-999 ?-999 ?-999 ? ZN ZN A 315 mSER^A 11 -4.96 46.95 25.87 -4.38 46.88 26.68 -6.51 48.78 26.49 -5.88 49.03 27.49 -6.37 47.40 25.87 -7.26 46.41 26.63 2 0 -5.11-999 ?-999 ?-999 ? S2 BBME A 316s mMET^A 12 -7.39 49.59 25.89 -7.97 49.09 25.24 -8.98 51.42 26.25 -9.89 50.63 25.95 -7.52 51.04 26.15 -6.93 51.80 24.94 2 0 8.19-999 ?-999 ?-999 ? S2 BBME A 316 mVAL^A 13 -9.23 52.64 26.70 -8.41 53.14 26.99 -10.69 54.34 25.76 -9.81 55.21 25.71 -10.57 53.21 26.77 -10.80 53.74 28.18 3 0 10.41-999 ?-999 ?-999 ? S2 BBME A 316 mTHR^A 14 -11.78 54.30 24.98 -12.31 53.46 25.10 -13.52 55.92 24.40 -14.36 55.21 24.94 -12.15 55.37 24.03 -12.15 54.91 22.54 2 0 13.16-999 ?-999 ?-999 ? S2 BBME A 316 mLYS.A 15 -13.73 57.21 24.11 -12.95 57.71 23.74 -15.97 57.63 23.14 -17.21 57.73 23.28 -15.05 57.81 24.34 -14.85 59.31 24.60 2 0 16.31-999 ?-999 ?-999 ? S2 BBME A 316 mASN~A 16 -15.40 57.40 21.95 -14.43 57.18 21.99 -15.70 56.45 19.70 -14.65 56.62 19.13 -16.18 57.47 20.70 -16.08 58.88 20.11 2 0 17.39-999 ?-999 ?-999 ? S2 BBME A 316 mALA~A 17 -16.47 55.39 19.50 -17.32 55.40 20.02 -15.97 54.76 17.14 -15.08 54.28 16.45 -16.10 54.31 18.58 -17.08 53.12 18.69 2 0 15.80-999 ?-999 ?-999 ? S2 BBME A 316 mASN~A 18 -16.84 55.65 16.67 -17.54 55.94 17.32 -15.36 56.79 15.01 -14.72 56.48 14.01 -16.73 56.15 15.28 -17.85 57.13 14.94 2 0 19.21-999 ?-999 ?-999 ? S2 BBME A 316 mGLU~A 19 -14.95 57.69 15.90 -15.60 57.88 16.63 -12.55 57.28 15.87 -11.68 57.20 15.02 -13.65 58.35 15.78 -13.48 59.40 16.88 2 0 19.52-999 ?-999 ?-999 ? S2 BBME A 316 mASN~A 20 -12.65 56.45 16.89 -13.49 56.56 17.43 -11.40 54.53 16.00 -10.28 54.32 15.57 -11.63 55.45 17.19 -12.04 54.66 18.46 2 0 15.98-999 ?-999 ?-999 ? S2 BBME A 316 mASN~A 21 -12.51 54.06 15.42 -13.36 54.30 15.88 -11.79 53.99 13.06 -10.95 53.43 12.38 -12.46 53.25 14.21 -13.89 52.81 13.84 2 0 16.63-999 ?-999 ?-999 ? S2 BBME A 316 mHIS~A 22 -12.12 55.27 12.87 -12.79 55.66 13.51 -10.00 56.06 12.00 -9.22 55.79 11.09 -11.52 56.00 11.79 -12.10 57.40 11.64 3 0 20.03-999 ?-999 ?-999 ? S2 BBME A 316 mPHE~A 23 -9.56 56.35 13.22 -10.25 56.45 13.93 -7.34 55.21 13.26 -6.32 55.18 12.54 -8.13 56.49 13.43 -7.86 57.07 14.83 3 0 18.99-999 ?-999 ?-999 ? S2 BBME A 316 mTYR~A 24 -7.81 54.12 13.91 -8.70 54.22 14.34 -7.07 52.10 12.63 -6.11 51.46 12.22 -6.99 52.89 13.93 -7.27 52.03 15.21 3 0 16.30-999 ?-999 ?-999 ? S2 BBME A 316 mLYS~A 25 -8.21 52.18 11.96 -8.91 52.75 12.40 -8.02 52.36 9.52 -7.15 52.01 8.75 -8.39 51.47 10.70 -9.83 50.95 10.58 2 0 18.16-999 ?-999 ?-999 ? S2 BBME A 316 mASN~A 26 -8.65 53.52 9.40 -9.26 53.76 10.15 -7.06 55.06 8.20 -6.37 55.08 7.19 -8.40 54.34 8.20 -9.57 55.29 7.94 2 0 21.75-999 ?-999 ?-999 ? S2 BBME A 316 mVAL.A 27 -6.66 55.63 9.34 -7.27 55.47 10.12 -4.23 55.48 9.58 -3.27 55.48 8.82 -5.41 56.41 9.37 -5.45 57.54 10.42 3 0 22.21-999 ?-999 ?-999 ? S2 BBME A 316 mLEU.A 28 -4.30 54.63 10.60 -5.14 54.67 11.14 -3.13 52.45 10.01 -2.13 51.72 9.97 -3.18 53.72 10.88 -3.22 53.33 12.38 3 0 19.95-999 ?-999 ?-999 ? S2 BBME A 316 mGLY.A 29 -4.24 52.19 9.31 -5.02 52.78 9.51 -4.42 49.70 8.91 -4.16 48.74 8.19 -4.27 51.10 8.35-999.99-999.99-999.99 1 0 20.60-999 ?-999 ?-999 ? S2 BBME A 316 mLEU.A 30 -4.74 49.58 10.21 -4.89 50.45 10.69 -6.18 47.67 10.44 -7.10 48.41 10.06 -4.84 48.28 10.86 -4.82 48.39 12.39 3 0 17.19-999 ?-999 ?-999 ? S2 BBME A 316 mARG^A 31 -6.26 46.34 10.53 -5.41 45.87 10.76 -8.42 45.71 11.55 -7.90 45.43 12.62 -7.56 45.68 10.30 -7.35 44.22 9.93 2 0 16.26-999 ?-999 ?-999 ? O1 ABME A 316 mARG^A 32 -9.71 46.01 11.41 -9.99 46.37 10.52 -10.92 44.34 12.57 -11.67 43.86 11.72 -10.60 45.81 12.55 -11.87 46.64 12.48 2 0 13.85-999 ?-999 ?-999 ? O1 ABME A 316 mVAL^A 33 -10.30 43.62 13.50 -9.81 44.17 14.18 -11.54 41.63 14.28 -11.91 40.47 14.12 -10.36 42.15 13.48 -9.03 41.48 13.93 3 0 11.91-999 ?-999 ?-999 ? O1 ABME A 316 mLYS^A 34 -12.11 42.45 15.16 -11.68 43.35 15.23 -14.06 43.21 16.44 -13.50 44.18 17.00 -13.27 42.03 15.93 -12.89 41.10 17.10 2 0 9.74-999 ?-999 ?-999 ? O1 ABME A 316 mMET^A 35 -15.35 43.16 16.21 -15.64 42.37 15.66 -17.18 43.36 17.63 -17.99 42.56 17.16 -16.27 44.15 16.70 -17.08 44.76 15.56 2 0 10.76-999 ?-999 ?-999 ? O1 ABME A 316 mTHR^A 36 -17.02 43.58 18.92 -16.35 44.29 19.13 -18.20 43.71 21.09 -18.25 44.95 20.93 -17.81 42.81 19.93 -17.07 41.49 20.31 2 0 9.01-999 ?-999 ?-999 ? O1 ABME A 316 mVAL^A 37 -18.53 43.09 22.23 -18.52 42.09 22.17 -18.03 43.32 24.60 -17.44 42.23 24.52 -18.89 43.81 23.46 -20.40 43.69 23.81 3 0 8.85-999 ?-999 ?-999 ? O1 ABME A 316 mASN^A 38 -17.89 44.16 25.63 -18.33 45.04 25.47 -17.89 42.63 27.46 -19.09 42.71 27.72 -17.17 43.82 26.85 -17.19 45.02 27.79 2 0 6.69-999 ?-999 ?-999 ? C1 BBME A 316 mGLN.A 39 -17.17 41.51 27.61 -16.20 41.61 27.38 -18.32 40.43 29.50 -19.26 39.74 29.88 -17.80 40.27 28.07 -16.84 39.07 27.95 2 0 6.88-999 ?-999 ?-999 ? O1 BBME A 316 mASP.A 40 -17.72 41.35 30.25 -16.97 41.82 29.77 -19.21 42.73 31.69 -19.74 43.03 32.77 -18.11 41.65 31.63 -16.90 42.07 32.47 2 0 8.23-999 ?-999 ?-999 ? C1 BBME A 316 mASP^A 41 -19.54 43.32 30.53 -19.01 42.98 29.76 -21.02 44.53 28.95 -20.51 45.38 28.22 -20.58 44.37 30.41 -20.06 45.71 30.98 2 0 10.44-999 ?-999 ?-999 ? C1 BBME A 316 mPRO^A 42 -21.96 43.68 28.51 -22.28 43.05 29.21 -23.07 44.96 26.58 -23.45 44.99 25.40 -22.48 43.65 27.14 -23.55 42.55 27.20 3 0 11.75-999 ?-999 ?-999 ? C1 BBME A 316 mSER^A 43 -23.13 46.02 27.38 -22.81 45.86 28.31 -22.55 48.18 26.24 -22.83 49.22 25.61 -23.65 47.31 26.89 -24.31 48.09 28.03 2 0 13.99-999 ?-999 ?-999 ? C1 BBME A 316 mMET^A 44 -21.30 47.72 26.36 -21.23 46.80 26.75 -19.47 47.84 24.76 -19.15 46.67 24.84 -20.15 48.49 25.96 -19.19 48.47 27.16 2 0 11.68-999 ?-999 ?-999 ? C1 BBME A 316 mTYR^A 45 -19.22 48.60 23.68 -19.61 49.52 23.70 -17.01 47.74 23.02 -16.43 48.44 23.87 -18.42 48.07 22.56 -18.30 49.08 21.42 3 0 11.12-999 ?-999 ?-999 ? O1 ABME A 316 mHIS^A 46 -16.47 46.69 22.43 -17.12 46.16 21.89 -14.58 46.06 21.13 -15.02 45.15 20.44 -15.08 46.31 22.56 -14.91 45.08 23.48 3 0 -7.79-999 ?-999 ?-999 ? O1 ABME A 316s mLEU^A 47 -13.68 46.92 20.65 -13.37 47.62 21.30 -11.71 46.44 19.24 -10.89 46.97 20.03 -13.19 46.84 19.28 -13.34 48.21 18.59 3 0 9.15-999 ?-999 ?-999 ? O1 ABME A 316 mPHE^A 48 -11.36 45.62 18.25 -12.07 45.48 17.55 -9.40 45.23 16.85 -9.95 44.89 15.80 -10.07 44.98 18.18 -10.27 43.47 18.33 3 0 -8.54-999 ?-999 ?-999 ? O1 ABME A 316s mTYR^A 49 -8.24 45.88 16.87 -7.94 46.17 17.78 -6.18 45.35 15.65 -5.59 45.13 16.72 -7.49 46.14 15.62 -7.18 47.64 15.54 3 0 11.62-999 ?-999 ?-999 ? S2 BBME A 316 mGLY^A 50 -5.70 44.96 14.49 -6.26 45.19 13.70 -4.08 43.94 13.00 -4.43 44.67 12.09 -4.43 44.26 14.42-999.99-999.99-999.99 1 0 13.11-999 ?-999 ?-999 ? S2 BBME A 316 mASP.A 51 -3.38 42.83 12.84 -3.21 42.34 13.69 -4.03 41.60 10.83 -5.17 41.64 11.27 -2.92 42.39 11.53 -1.59 41.61 11.62 2 0 16.05-999 ?-999 ?-999 ? O1 ABME A 316 mLYS.A 52 -3.68 40.89 9.77 -2.69 40.90 9.58 -5.64 39.32 9.82 -6.86 39.31 9.58 -4.69 40.17 8.97 -4.01 39.29 7.93 2 0 17.44-999 ?-999 ?-999 ? O1 ABME A 316 mTHR.A 53 -5.11 38.63 10.82 -4.12 38.78 10.93 -6.05 38.22 13.13 -6.60 37.53 14.00 -5.93 37.75 11.67 -5.39 36.31 11.71 2 0 14.68-999 ?-999 ?-999 ? O1 ABME A 316 mGLY.A 54 -5.48 39.38 13.42 -5.07 39.88 12.66 -4.59 38.96 15.64 -4.90 38.67 16.80 -5.50 39.83 14.80-999.99-999.99-999.99 1 0 11.79-999 ?-999 ?-999 ? O1 ABME A 316 mSER.A 55 -3.45 38.57 15.09 -3.24 38.98 14.20 -1.97 38.18 17.07 -1.86 39.41 17.17 -2.59 37.59 15.78 -1.53 37.07 14.85 2 0 12.91-999 ?-999 ?-999 ? O1 ABME A 316 mPRO.A 56 -1.64 37.33 18.05 -1.86 36.37 17.86 0.20 38.67 18.96 1.05 38.34 18.10 -1.00 37.79 19.27 -0.53 36.50 19.93 3 0 11.20-999 ?-999 ?-999 ? ZN ZN A 315 mGLY.A 57 0.27 39.79 19.68 -0.43 39.92 20.38 0.94 41.91 18.51 1.68 42.90 18.42 1.36 40.72 19.38-999.99-999.99-999.99 1 0 11.95-999 ?-999 ?-999 ? ZN ZN A 315 mTHR.A 58 -0.22 41.83 17.87 -0.78 41.03 18.08 -1.87 43.62 17.42 -2.23 44.65 16.84 -0.62 42.88 16.95 -0.89 42.33 15.49 2 0 12.63-999 ?-999 ?-999 ? ZN ZN A 315 mGLU^A 59 -2.53 43.09 18.47 -2.02 42.37 18.94 -3.89 44.72 19.81 -3.40 44.66 20.95 -3.87 43.51 18.88 -4.62 42.36 19.59 2 0 9.25-999 ?-999 ?-999 ? S2 BBME A 316 mLEU^A 60 -4.51 45.79 19.32 -4.70 45.71 18.34 -6.37 46.90 20.30 -7.08 46.86 19.30 -4.89 46.97 20.09 -4.63 48.22 19.25 3 0 8.66-999 ?-999 ?-999 ? S2 BBME A 316 mSER^A 61 -6.86 46.89 21.52 -6.18 46.90 22.26 -8.78 48.05 22.52 -7.99 48.62 23.31 -8.31 46.86 21.69 -8.73 45.53 22.30 2 0 6.39-999 ?-999 ?-999 ? S2 BBME A 316 mPHE^A 62 -10.03 48.46 22.30 -10.54 47.88 21.66 -12.00 49.34 23.42 -12.78 48.76 22.67 -10.60 49.63 22.94 -10.69 50.77 21.90 3 0 7.90-999 ?-999 ?-999 ? S2 BBME A 316 mPHE^A 63 -12.30 49.74 24.65 -11.50 50.07 25.15 -14.21 51.08 24.98 -13.57 52.06 25.36 -13.67 49.69 25.21 -13.59 49.42 26.72 3 0 8.49-999 ?-999 ?-999 ? S2 BBME A 316 mGLU^A 64 -15.39 51.17 24.37 -15.80 50.30 24.09 -16.87 52.79 25.37 -17.80 52.05 25.67 -16.01 52.47 24.17 -16.89 52.53 22.90 2 0 12.25-999 ?-999 ?-999 ? S2 BBME A 316 mILE.A 65 -16.59 53.92 26.02 -15.83 54.44 25.62 -17.76 55.76 26.94 -17.03 56.68 27.24 -17.34 54.32 27.21 -16.47 54.21 28.48 3 0 14.27-999 ?-999 ?-999 ? S2 BBME A 316 mPRO.A 66 -18.92 55.95 26.29 -19.46 55.12 26.16 -19.34 58.45 26.80 -19.12 59.58 26.37 -19.36 57.28 25.81 -20.78 56.99 25.28 3 0 17.86-999 ?-999 ?-999 ? S2 BBME A 316 mLEU.A 67 -19.56 58.20 28.09 -19.71 57.23 28.30 -18.27 59.47 29.85 -18.19 60.27 30.78 -19.57 59.30 29.08 -20.70 59.13 30.07 3 0 19.75-999 ?-999 ?-999 ? S2 BBME A 316 mVAL.A 68 -17.25 58.72 29.46 -17.44 58.09 28.71 -15.36 60.25 30.01 -15.56 60.91 29.00 -15.96 58.85 30.13 -14.96 57.75 29.64 3 0 17.79-999 ?-999 ?-999 ? S2 BBME A 316 mGLY.A 69 -14.63 60.67 31.05 -14.61 60.03 31.82 -12.50 61.88 30.47 -12.10 60.85 29.86 -13.91 61.95 31.05-999.99-999.99-999.99 1 0 20.15-999 ?-999 ?-999 ? S2 BBME A 316 mARG.A 70 -11.75 62.96 30.61 -12.19 63.72 31.09 -9.51 62.20 31.02 -9.86 61.93 32.17 -10.40 63.01 30.09 -9.89 64.45 30.02 2 0 20.40-999 ?-999 ?-999 ? S2 BBME A 316 mTHR.A 71 -8.36 61.79 30.49 -8.32 61.87 29.49 -6.47 62.44 31.87 -6.08 63.37 31.13 -7.26 61.28 31.31 -6.32 60.40 30.46 2 0 18.94-999 ?-999 ?-999 ? S2 BBME A 316 mTYR.A 72 -6.21 62.38 33.17 -6.75 61.70 33.67 -3.93 62.46 33.89 -3.87 61.49 34.65 -5.22 63.25 33.79 -5.70 63.68 35.18 3 0 21.77-999 ?-999 ?-999 ? S2 BBME A 316 mARG.A 73 -2.91 62.85 33.12 -3.12 63.66 32.56 -0.96 62.11 34.47 -1.18 62.98 35.33 -1.63 62.15 33.11 -0.67 62.66 32.03 2 0 21.44-999 ?-999 ?-999 ? S2 BBME A 316 mGLY.A 74 -0.18 61.07 34.69 -0.17 60.38 33.95 1.34 59.64 35.94 1.61 59.06 34.88 0.61 60.96 35.91-999.99-999.99-999.99 1 0 22.14-999 ?-999 ?-999 ? ZN ZN A 315 mTHR.A 75 1.66 59.18 37.14 1.30 59.72 37.90 1.61 56.78 37.63 0.38 56.85 37.63 2.48 57.99 37.30 3.64 58.23 38.30 2 0 21.04-999 ?-999 ?-999 ? ZN ZN A 315 mASN.A 76 2.27 55.64 37.87 3.27 55.76 37.91 0.57 54.04 36.99 -0.61 53.77 37.26 1.60 54.35 38.06 1.04 54.22 39.49 2 0 18.37-999 ?-999 ?-999 ? ZN ZN A 315 mALA^A 77 1.05 54.07 35.77 2.03 54.27 35.74 1.01 53.30 33.44 2.23 53.50 33.37 0.18 53.84 34.60 -0.45 55.14 34.17 2 0 15.59-999 ?-999 ?-999 ? ZN ZN A 315 mILE^A 78 0.38 52.51 32.58 -0.51 52.20 32.91 0.80 53.40 30.42 -0.31 53.93 30.29 0.97 52.16 31.27 0.22 50.94 30.67 3 0 13.54-999 ?-999 ?-999 ? ZN ZN A 315 mTHR^A 79 1.90 53.90 29.82 2.69 53.29 29.80 2.19 55.40 27.76 1.97 56.47 27.22 1.87 55.25 29.25 2.78 56.24 30.07 2 0 16.18-999 ?-999 ?-999 ? ZN ZN A 315 mARG^A 80 2.72 54.37 27.09 2.90 53.55 27.63 3.03 53.18 24.96 3.54 52.18 25.52 2.99 54.52 25.64 4.30 55.28 25.41 2 0 16.32-999 ?-999 ?-999 ? ZN ZN A 315 mILE^A 81 2.46 53.15 23.74 2.06 54.01 23.44 3.41 52.08 21.77 3.22 52.92 20.91 2.44 51.94 22.93 1.05 51.71 22.33 3 0 14.68-999 ?-999 ?-999 ? ZN ZN A 315 mGLY^A 82 4.43 51.22 21.75 4.48 50.64 22.57 4.83 50.24 19.53 4.34 49.14 19.82 5.37 51.15 20.63-999.99-999.99-999.99 1 0 17.09-999 ?-999 ?-999 ? ZN ZN A 315 mLEU^A 83 4.95 50.67 18.28 5.40 51.55 18.21 5.58 49.76 16.12 6.15 50.79 15.73 4.43 49.88 17.13 3.24 50.58 16.50 3 0 17.60-999 ?-999 ?-999 ? ZN ZN A 315 mLEU^A 84 5.91 48.54 15.72 5.33 47.82 16.10 6.64 48.62 13.36 5.56 48.24 12.93 7.05 48.32 14.81 7.55 46.88 14.92 3 0 20.23-999 ?-999 ?-999 ? ZN ZN A 315 mVAL^A 85 7.53 49.32 12.64 8.27 49.71 13.19 8.72 49.05 10.56 9.75 49.03 11.23 7.42 49.50 11.19 7.06 50.93 10.76 3 0 23.31-999 ?-999 ?-999 ? ZN ZN A 315 mPRO.A 86 8.68 48.59 9.30 7.84 48.74 8.79 11.16 48.75 8.62 12.21 48.22 8.89 9.87 47.92 8.77 9.39 47.40 7.41 3 0 26.17-999 ?-999 ?-999 ? ZN ZN A 315 mSER~A 87 11.07 50.00 8.23 10.14 50.37 8.20 12.26 52.23 8.18 11.20 52.80 8.47 12.30 50.74 7.88 12.52 50.56 6.36 2 0 29.15-999 ?-999 ?-999 ? ZN ZN A 315 mGLU~A 88 13.39 52.90 7.95 14.20 52.33 7.83 12.45 54.93 6.82 11.71 55.87 7.09 13.40 54.36 7.90 14.83 54.91 7.69 2 0 31.15-999 ?-999 ?-999 ? ZN ZN A 315 mASP~A 89 12.46 54.36 5.61 13.13 53.63 5.47 10.10 54.78 5.15 9.26 55.62 4.78 11.52 54.83 4.60 11.67 54.02 3.31 2 0 32.26-999 ?-999 ?-999 ? S2 BBME A 316 mSER~A 90 9.81 53.83 6.05 10.55 53.20 6.27 8.21 54.94 7.58 7.13 55.54 7.59 8.45 53.78 6.62 8.13 52.43 7.32 2 0 28.58-999 ?-999 ?-999 ? S2 BBME A 316 mLEU~A 91 9.20 55.30 8.40 10.01 54.71 8.42 8.73 57.77 8.39 7.90 58.61 8.78 9.02 56.51 9.21 10.22 56.76 10.15 3 0 28.38-999 ?-999 ?-999 ? S2 BBME A 316 mHIS~A 92 9.37 57.89 7.24 10.01 57.15 7.04 7.74 58.98 5.75 7.05 60.00 5.69 9.13 59.04 6.37 10.23 59.15 5.30 3 0 31.50-999 ?-999 ?-999 ? S2 BBME A 316 mTYR~A 93 7.33 57.77 5.34 8.03 57.05 5.37 4.95 57.99 5.94 3.98 58.72 5.66 5.97 57.55 4.88 5.77 56.06 4.51 3 0 30.11-999 ?-999 ?-999 ? S2 BBME A 316 mTRP~A 94 5.16 57.54 7.18 5.96 56.95 7.28 4.24 59.35 8.67 3.17 59.91 8.94 4.29 57.89 8.28 4.60 56.98 9.49 3 0 27.07-999 ?-999 ?-999 ? S2 BBME A 316 mLYS~A 95 5.40 60.01 8.65 6.21 59.45 8.47 4.55 62.18 7.89 3.74 63.01 8.28 5.44 61.45 8.89 6.89 61.98 8.83 2 0 29.34-999 ?-999 ?-999 ? S2 BBME A 316 mGLU~A 96 4.70 61.83 6.61 5.41 61.15 6.45 2.38 62.18 5.77 1.57 63.10 5.67 3.88 62.41 5.53 4.31 61.85 4.17 2 0 31.41-999 ?-999 ?-999 ? S2 BBME A 316 mARG~A 97 2.02 60.95 6.14 2.80 60.32 6.22 0.02 61.27 7.60 -1.13 61.67 7.57 0.64 60.55 6.39 0.57 59.03 6.58 2 0 28.48-999 ?-999 ?-999 ? S2 BBME A 316 mPHE~A 98 0.81 61.42 8.66 1.72 61.01 8.57 0.11 63.61 9.53 -0.83 64.20 10.07 0.37 62.13 9.84 1.41 61.98 10.97 3 0 27.12-999 ?-999 ?-999 ? S2 BBME A 316 mGLU~A 99 0.94 64.21 8.68 1.69 63.63 8.35 -0.53 65.76 7.44 -1.26 66.74 7.59 0.73 65.60 8.28 1.95 66.16 7.54 2 0 30.70-999 ?-999 ?-999 ? S2 BBME A 316 mLYS~A 100 -0.79 64.78 6.57 -0.07 64.09 6.51 -3.28 64.59 6.63 -4.30 65.24 6.38 -2.01 64.73 5.78 -1.93 63.58 4.76 2 0 30.96-999 ?-999 ?-999 ? S2 BBME A 316 mPHE~A 101 -3.22 63.76 7.66 -2.33 63.33 7.81 -4.46 64.33 9.76 -5.34 64.09 10.60 -4.38 63.51 8.48 -4.48 62.01 8.80 3 0 27.83-999 ?-999 ?-999 ? S2 BBME A 316 mASP.A 102 -3.57 65.32 9.90 -2.93 65.40 9.13 -3.39 65.44 12.39 -3.98 65.81 13.41 -3.53 66.19 11.06 -4.74 67.13 11.10 2 0 28.50-999 ?-999 ?-999 ? S2 BBME A 316 mVAL.A 103 -2.58 64.40 12.35 -2.23 64.18 11.44 -1.10 64.35 14.25 -0.07 64.68 13.63 -2.24 63.65 13.54 -1.76 62.22 13.17 3 0 25.38-999 ?-999 ?-999 ? S2 BBME A 316 mLYS^A 104 -1.25 64.54 15.56 -2.17 64.31 15.90 1.04 64.09 16.35 0.91 62.89 16.57 -0.16 65.02 16.40 -0.66 65.23 17.83 2 0 25.82-999 ?-999 ?-999 ? S2 BBME A 316 mHIS^A 105 2.22 64.62 16.02 2.22 65.62 15.89 4.67 64.57 16.08 4.66 65.80 15.93 3.40 63.78 15.88 3.45 63.09 14.50 3 0 26.43-999 ?-999 ?-999 ? S2 BBME A 316 mSER.A 106 5.73 63.85 16.40 5.54 62.87 16.42 7.84 64.56 15.43 7.33 64.31 14.33 7.04 64.40 16.71 7.76 63.47 17.70 2 0 28.44-999 ?-999 ?-999 ? S2 BBME A 316 mGLU.A 107 9.08 65.03 15.55 9.31 65.48 16.41 10.70 63.54 14.61 10.53 62.87 15.65 9.99 64.87 14.44 11.01 66.03 14.44 2 0 31.33-999 ?-999 ?-999 ? S2 BBME A 316 mMET.A 108 11.49 63.15 13.63 11.53 63.77 12.84 13.12 61.88 14.95 13.82 62.83 15.27 12.24 61.91 13.72 13.06 61.67 12.46 2 0 31.12-999 ?-999 ?-999 ? S2 BBME A 316 mTHR^A 109 13.07 60.78 15.67 12.54 60.04 15.25 14.30 59.30 17.26 14.47 58.50 16.33 13.76 60.71 16.97 12.84 61.31 18.10 2 0 30.10-999 ?-999 ?-999 ? ZN ZN A 315 mTHR^A 110 14.65 59.03 18.52 14.61 59.82 19.13 14.37 57.30 20.25 14.38 58.06 21.23 15.04 57.68 18.93 16.56 57.47 19.01 2 0 28.59-999 ?-999 ?-999 ? ZN ZN A 315 mTYR^A 111 13.78 56.12 20.25 13.89 55.61 19.40 13.52 54.27 21.75 13.54 53.42 20.90 13.04 55.66 21.41 11.52 55.68 21.16 3 0 25.21-999 ?-999 ?-999 ? ZN ZN A 315 mALA.A 112 13.96 54.06 23.00 13.84 54.85 23.61 15.56 52.23 22.43 15.51 51.05 22.05 14.54 52.80 23.42 13.43 51.76 23.72 2 0 24.62-999 ?-999 ?-999 ? ZN ZN A 315 mASN.A 113 16.45 53.12 21.97 16.30 54.06 22.28 17.17 52.33 19.67 17.95 51.69 18.98 17.55 52.73 21.10 18.43 51.68 21.78 2 0 27.73-999 ?-999 ?-999 ? ZN ZN A 315 mARG^A 114 15.99 52.76 19.23 15.44 53.24 19.91 15.12 53.82 17.22 14.55 54.69 17.88 15.55 52.52 17.86 14.35 51.54 17.86 2 0 26.90-999 ?-999 ?-999 ? ZN ZN A 315 mPRO^A 115 15.36 53.99 15.89 15.93 53.30 15.43 13.27 55.14 15.37 12.67 54.08 15.31 14.79 55.14 15.21 15.21 54.96 13.73 3 0 28.50-999 ?-999 ?-999 ? ZN ZN A 315 mALA^A 116 12.69 56.30 15.59 13.29 57.08 15.43 10.58 57.66 15.60 11.23 58.69 15.28 11.30 56.39 16.04 11.27 56.29 17.57 2 0 26.20-999 ?-999 ?-999 ? ZN ZN A 315 mLEU^A 117 9.25 57.61 15.63 8.87 56.70 15.80 7.28 58.70 16.40 6.47 57.77 16.34 8.41 58.77 15.43 7.86 58.81 13.98 3 0 25.92-999 ?-999 ?-999 ? S2 BBME A 316 mGLN^A 118 7.24 59.64 17.33 7.99 60.30 17.28 4.91 60.29 17.78 4.95 61.20 16.97 6.19 59.69 18.34 6.67 60.51 19.54 2 0 23.94-999 ?-999 ?-999 ? S2 BBME A 316 mPHE^A 119 3.76 59.79 18.21 3.83 58.98 18.79 1.41 60.18 18.88 1.63 59.43 19.83 2.51 60.43 17.83 2.06 59.96 16.42 3 0 22.60-999 ?-999 ?-999 ? S2 BBME A 316 mGLU^A 120 0.28 60.86 18.76 0.29 61.49 17.98 -2.14 60.63 18.91 -2.29 61.27 17.86 -0.85 60.70 19.68 -0.93 61.87 20.65 2 0 20.65-999 ?-999 ?-999 ? S2 BBME A 316 mASP.A 121 -3.12 59.90 19.44 -2.86 59.29 20.20 -5.16 61.23 19.50 -4.60 61.94 20.37 -4.45 60.02 18.91 -5.27 58.70 18.99 2 0 19.25-999 ?-999 ?-999 ? S2 BBME A 316 mALA.A 122 -6.37 61.49 19.05 -6.71 60.81 18.40 -7.52 62.67 20.97 -7.90 63.71 21.53 -7.12 62.67 19.49 -8.38 62.83 18.63 2 0 21.06-999 ?-999 ?-999 ? S2 BBME A 316 mGLU.A 123 -7.43 61.50 21.61 -7.07 60.76 21.04 -6.64 61.38 23.98 -6.79 61.16 25.19 -7.82 61.30 23.01 -8.48 59.93 23.12 2 0 18.74-999 ?-999 ?-999 ? S2 BBME A 316 mGLY.A 124 -5.46 61.64 23.42 -5.46 61.72 22.43 -3.51 60.49 24.47 -2.61 60.45 25.29 -4.27 61.79 24.25-999.99-999.99-999.99 1 0 19.51-999 ?-999 ?-999 ? S2 BBME A 316 mLEU.A 125 -3.91 59.43 23.78 -4.75 59.54 23.25 -1.79 58.40 23.13 -1.76 58.84 21.97 -3.11 58.20 23.84 -3.90 57.01 23.22 3 0 16.50-999 ?-999 ?-999 ? S2 BBME A 316 mARG^A 126 -0.70 58.03 23.81 -0.87 57.63 24.70 1.13 56.93 22.65 1.09 55.86 23.30 0.63 58.21 23.27 1.61 58.70 24.36 2 0 18.23-999 ?-999 ?-999 ? S2 BBME A 316 mLEU^A 127 1.55 57.04 21.37 1.42 57.95 20.98 3.48 56.31 19.98 3.84 57.49 19.92 2.15 55.95 20.61 1.16 55.46 19.50 3 0 18.01-999 ?-999 ?-999 ? S2 BBME A 316 mVAL^A 128 4.26 55.32 19.60 3.90 54.41 19.80 5.82 54.55 17.90 5.75 53.34 18.17 5.53 55.60 18.95 6.69 55.76 19.99 3 0 20.59-999 ?-999 ?-999 ? S2 BBME A 316 mLEU^A 129 6.11 55.01 16.67 6.01 55.99 16.54 8.04 53.80 15.78 8.84 54.73 16.04 6.55 54.10 15.64 6.24 54.66 14.26 3 0 21.92-999 ?-999 ?-999 ? S2 BBME A 316 mLEU^A 130 8.40 52.55 15.64 7.66 51.95 15.32 10.30 51.24 14.78 9.62 50.33 14.30 9.77 52.10 15.94 9.78 51.24 17.20 3 0 22.99-999 ?-999 ?-999 ? ZN ZN A 315 mVAL^A 131 11.51 51.51 14.33 11.99 52.24 14.81 12.48 49.38 13.60 13.31 49.21 14.49 12.03 50.75 13.22 13.14 51.51 12.44 3 0 25.61-999 ?-999 ?-999 ? ZN ZN A 315 mSER.A 132 11.94 48.40 12.88 11.34 48.72 12.14 13.28 46.38 12.27 13.81 45.35 12.64 12.18 46.99 13.12 10.89 46.19 12.91 2 0 24.72-999 ?-999 ?-999 ? ZN ZN A 315 mASN.A 133 13.60 47.02 11.14 13.19 47.92 11.05 13.84 45.16 9.54 14.52 44.26 9.05 14.48 46.41 10.14 15.86 46.07 10.74 2 0 28.21-999 ?-999 ?-999 ? ZN ZN A 315 mGLY.A 134 12.51 45.11 9.59 12.08 45.90 10.03 11.59 42.78 9.98 10.89 41.83 9.65 11.76 43.97 9.04-999.99-999.99-999.99 1 0 26.64-999 ?-999 ?-999 ? ZN ZN A 315 mGLU.A 135 12.22 42.83 11.16 12.82 43.61 11.29 10.54 41.72 12.54 9.84 42.76 12.59 12.01 41.78 12.16 12.89 41.98 13.40 2 0 24.65-999 ?-999 ?-999 ? ZN ZN A 315 mLYS.A 136 10.07 40.51 12.78 10.76 39.79 12.76 8.46 38.96 13.77 9.30 38.04 13.68 8.66 40.28 13.03 7.87 40.27 11.71 2 0 21.61-999 ?-999 ?-999 ? ZN ZN A 315 mVAL.A 137 7.36 38.86 14.50 6.90 39.74 14.65 6.47 36.76 13.81 5.79 37.29 12.93 6.88 37.58 15.03 5.68 37.82 15.96 3 0 19.37-999 ?-999 ?-999 ? ZN ZN A 315 mGLU.A 138 6.88 35.50 13.74 7.36 35.17 14.55 5.16 34.73 12.08 4.88 34.82 10.88 6.62 34.71 12.54 7.15 33.27 12.65 2 0 21.69-999 ?-999 ?-999 ? ZN ZN A 315 mHIS.A 139 4.22 34.66 13.02 4.56 34.68 13.96 2.14 35.86 12.14 1.05 35.81 11.61 2.81 34.56 12.62 1.96 33.86 13.68 3 0 19.50-999 ?-999 ?-999 ? ZN ZN A 315 mTRP.A 140 2.80 37.00 12.31 3.68 36.92 12.79 2.05 38.30 10.30 2.88 37.77 9.56 2.24 38.26 11.83 3.14 39.42 12.25 3 0 18.80-999 ?-999 ?-999 ? ZN ZN A 315 mGLU.A 141 0.95 38.90 9.84 0.34 39.23 10.56 0.12 40.41 8.06 -0.87 40.86 8.66 0.68 39.06 8.41 -0.33 38.01 7.94 2 0 20.51-999 ?-999 ?-999 ? O1 ABME A 316 mTHR.A 142 0.69 41.06 7.06 1.49 40.61 6.65 -1.23 42.16 5.97 -1.60 41.08 5.50 0.16 42.34 6.62 1.12 43.09 5.65 2 0 21.79-999 ?-999 ?-999 ? O1 ABME A 316 mTRP.A 143 -1.98 43.24 5.99 -1.47 44.06 6.27 -3.56 43.82 4.24 -3.26 44.98 3.98 -3.38 43.27 5.64 -4.06 44.15 6.69 3 0 21.23-999 ?-999 ?-999 ? O1 ABME A 316 mGLU.A 144 -4.09 42.99 3.32 -4.43 42.13 3.69 -5.19 44.41 1.54 -5.17 44.94 0.42 -4.14 43.35 1.90 -4.36 42.10 1.03 2 0 24.51-999 ?-999 ?-999 ? O1 ABME A 316 mLYS.A 145 -6.11 44.70 2.45 -6.03 44.17 3.29 -6.90 47.00 2.99 -7.77 47.86 3.08 -7.13 45.72 2.21 -8.53 45.18 2.48 2 0 23.98-999 ?-999 ?-999 ? O1 ABME A 316 mSER.A 146 -5.68 47.11 3.55 -5.11 46.30 3.44 -5.13 49.53 3.30 -4.81 49.36 2.13 -5.25 48.34 4.24 -3.90 48.09 4.87 2 0 23.21-999 ?-999 ?-999 ? O1 ABME A 316 mGLU.A 147 -5.34 50.74 3.80 -5.77 50.74 4.71 -3.47 52.14 2.89 -3.03 52.94 2.05 -4.97 51.95 3.07 -5.53 53.19 3.77 2 0 25.59-999 ?-999 ?-999 ? S2 BBME A 316 mVAL.A 148 -2.68 51.41 3.70 -3.19 50.74 4.24 -0.50 50.51 2.98 -0.87 49.31 3.03 -1.23 51.58 3.78 -0.78 51.49 5.29 3 0 25.64-999 ?-999 ?-999 ? S2 BBME A 316 mPRO~A 149 0.54 50.91 2.20 0.74 51.89 2.18 1.86 48.83 2.37 2.29 49.15 3.49 1.30 49.91 1.45 2.48 50.72 0.88 3 0 28.07-999 ?-999 ?-999 ? S2 BBME A 316 mALA~A 150 1.86 47.57 1.93 1.49 47.45 1.01 3.72 46.82 3.41 3.93 46.54 4.59 2.37 46.49 2.76 2.51 45.22 1.96 2 0 26.65-999 ?-999 ?-999 ? S2 BBME A 316 mLYS~A 151 4.63 47.40 2.63 4.30 47.71 1.74 6.18 48.60 4.19 7.27 48.69 4.79 6.01 47.54 3.10 6.96 47.83 1.94 2 0 28.22-999 ?-999 ?-999 ? S2 BBME A 316 mHIS~A 152 5.13 49.39 4.45 4.34 49.22 3.86 4.16 50.15 6.61 4.02 50.95 7.53 5.16 50.42 5.50 4.90 51.81 4.95 3 0 26.45-999 ?-999 ?-999 ? S2 BBME A 316 mGLN~A 153 3.41 49.06 6.51 3.63 48.46 5.73 2.99 48.60 8.87 4.07 48.00 9.00 2.36 48.81 7.50 1.54 47.56 7.16 2 0 22.96-999 ?-999 ?-999 ? S2 BBME A 316 mILE.A 154 2.22 49.02 9.85 1.47 49.61 9.57 2.55 47.12 11.32 1.62 46.43 10.85 2.49 48.64 11.24 1.42 49.22 12.18 3 0 19.96-999 ?-999 ?-999 ? S2 BBME A 316 mGLN.A 155 3.61 46.58 11.92 4.26 47.25 12.30 3.09 44.53 13.22 2.38 43.51 13.11 3.79 45.12 12.01 5.25 44.72 11.99 2 0 19.41-999 ?-999 ?-999 ? ZN ZN A 315 mGLY^A 156 3.28 45.17 14.36 3.88 45.97 14.29 3.38 45.53 16.69 4.08 46.52 16.39 2.67 44.74 15.61-999.99-999.99-999.99 1 0 15.84-999 ?-999 ?-999 ? ZN ZN A 315 mMET^A 157 3.22 45.08 17.93 2.73 44.21 17.98 5.21 45.66 19.25 5.75 44.57 19.12 3.73 45.82 19.09 3.05 45.31 20.38 2 0 14.41-999 ?-999 ?-999 ? ZN ZN A 315 mGLY^A 158 5.84 46.77 19.66 5.28 47.60 19.61 7.29 47.17 21.60 6.55 46.64 22.43 7.24 46.74 20.14-999.99-999.99-999.99 1 0 16.93-999 ?-999 ?-999 ? ZN ZN A 315 mSER^A 159 8.16 48.12 21.95 8.70 48.49 21.19 6.96 49.03 23.89 6.26 49.80 23.22 8.29 48.57 23.33 9.21 49.80 23.38 2 0 17.34-999 ?-999 ?-999 ? ZN ZN A 315 mVAL^A 160 6.65 48.64 25.13 7.26 47.94 25.49 6.07 49.92 27.08 6.90 49.36 27.73 5.49 49.23 25.85 4.47 48.13 26.27 3 0 14.69-999 ?-999 ?-999 ? ZN ZN A 315 mGLU^A 161 5.62 51.15 27.32 4.88 51.43 26.70 5.29 51.93 29.64 4.05 52.16 29.54 6.18 51.99 28.40 6.23 53.42 27.90 2 0 16.70-999 ?-999 ?-999 ? ZN ZN A 315 mLEU^A 162 5.93 51.66 30.77 6.90 51.46 30.62 5.90 52.80 32.91 7.14 52.87 32.96 5.27 51.65 32.11 5.53 50.32 32.84 3 0 16.35-999 ?-999 ?-999 ? ZN ZN A 315 mTHR^A 163 5.08 53.64 33.51 4.12 53.43 33.34 5.20 54.39 35.79 4.03 54.11 36.06 5.60 54.76 34.35 4.99 56.09 33.90 2 0 19.25-999 ?-999 ?-999 ? ZN ZN A 315 mVAL^A 164 6.17 54.35 36.70 7.06 54.67 36.38 6.59 54.69 39.13 7.57 55.38 38.84 5.91 53.85 38.03 6.39 52.37 38.20 3 0 20.44-999 ?-999 ?-999 ? ZN ZN A 315 mARG.A 165 6.10 54.57 40.35 5.27 54.02 40.40 7.91 54.41 42.09 8.81 54.98 42.74 6.75 55.21 41.51 5.72 55.50 42.59 2 0 23.63-999 ?-999 ?-999 ? ZN ZN A 315 mARG~A 166 7.88 53.10 41.89 7.06 52.81 41.38 9.45 51.30 41.22 8.98 50.18 40.98 8.92 52.17 42.35 8.38 51.29 43.49 2 0 23.98-999 ?-999 ?-999 ? ZN ZN A 315 mLEU~A 167 10.45 51.83 40.52 10.72 52.74 40.83 11.75 49.83 39.87 11.70 48.82 39.16 11.09 51.13 39.42 12.10 52.09 38.77 3 0 23.49-999 ?-999 ?-999 ? ZN ZN A 315 mASP~A 168 12.34 49.82 41.08 12.32 50.69 41.57 11.97 47.43 41.74 12.28 46.28 41.43 12.95 48.58 41.60 13.69 48.85 42.93 2 0 25.25-999 ?-999 ?-999 ? ZN ZN A 315 mLYS~A 169 10.77 47.76 42.20 10.65 48.74 42.37 9.28 46.20 41.07 9.08 44.99 40.94 9.75 46.74 42.42 8.60 47.32 43.25 2 0 22.84-999 ?-999 ?-999 ? ZN ZN A 315 mMET~A 170 9.12 47.07 40.09 9.31 48.02 40.33 9.76 45.75 38.11 9.47 44.68 37.55 8.69 46.62 38.76 8.30 47.81 37.85 2 0 19.80-999 ?-999 ?-999 ? ZN ZN A 315 mALA~A 171 11.02 46.19 38.22 11.11 47.08 38.68 12.20 44.03 38.30 12.41 43.08 37.56 12.14 45.42 37.70 13.47 46.17 37.97 2 0 21.93-999 ?-999 ?-999 ? ZN ZN A 315 mSER~A 172 12.02 43.92 39.62 11.88 44.78 40.10 10.92 41.72 39.78 11.13 40.54 39.52 12.03 42.63 40.30 11.86 42.84 41.81 2 0 22.86-999 ?-999 ?-999 ? ZN ZN A 315 mTHR~A 173 9.73 42.26 39.57 9.64 43.22 39.84 9.02 40.85 37.63 8.84 39.62 37.38 8.65 41.46 38.99 7.33 42.31 38.90 2 0 19.33-999 ?-999 ?-999 ? ZN ZN A 315 mLEU~A 174 9.52 41.71 36.75 9.67 42.63 37.10 10.99 40.34 35.36 10.90 39.35 34.65 9.84 41.32 35.40 10.15 42.54 34.52 3 0 18.57-999 ?-999 ?-999 ? ZN ZN A 315 mTHR~A 175 12.05 40.59 36.14 11.97 41.37 36.76 13.12 38.49 36.90 13.49 37.40 36.45 13.22 39.70 36.02 14.54 40.44 36.34 2 0 22.01-999 ?-999 ?-999 ? ZN ZN A 315 mGLU~A 176 12.68 38.66 38.14 12.37 39.59 38.35 11.50 36.58 38.92 11.66 35.36 39.12 12.65 37.53 39.10 12.70 38.03 40.53 2 0 23.16-999 ?-999 ?-999 ? ZN ZN A 315 mILE~A 177 10.33 37.10 38.54 10.28 38.09 38.44 9.24 35.73 36.84 9.30 34.54 36.55 9.23 36.18 38.29 7.84 36.81 38.58 3 0 20.22-999 ?-999 ?-999 ? ZN ZN A 315 mPHE.A 178 9.21 36.69 35.94 9.36 37.62 36.29 10.20 36.07 33.69 10.07 35.66 32.54 8.98 36.38 34.54 8.09 37.46 33.91 3 0 18.27-999 ?-999 ?-999 ? ZN ZN A 315 mGLY.A 179 11.37 36.26 34.28 11.31 36.61 35.21 12.96 36.89 32.41 13.63 36.47 31.47 12.64 35.97 33.57-999.99-999.99-999.99 1 0 21.38-999 ?-999 ?-999 ? ZN ZN A 315 mTYR.A 180 12.47 38.13 32.44 11.85 38.32 33.20 14.29 39.46 31.59 14.86 39.39 32.71 12.82 39.12 31.43 12.00 40.41 31.57 3 0 20.41-999 ?-999 ?-999 ? ZN ZN A 315 mTHR^A 181 14.89 39.81 30.46 14.29 39.76 29.66 16.36 41.72 30.60 15.70 42.46 29.88 16.28 40.22 30.43 16.88 39.85 29.07 2 0 23.57-999 ?-999 ?-999 ? ZN ZN A 315 mGLU^A 182 17.21 42.17 31.53 17.69 41.46 32.04 18.43 44.07 30.78 19.58 43.62 30.81 17.40 43.58 31.78 17.92 43.74 33.21 2 0 24.86-999 ?-999 ?-999 ? ZN ZN A 315 mVAL^A 183 18.02 44.97 29.90 17.06 45.24 30.01 19.74 46.63 29.44 20.95 46.69 29.21 18.88 45.52 28.85 18.04 46.06 27.69 3 0 26.24-999 ?-999 ?-999 ? ZN ZN A 315 mSER^A 184 19.09 47.51 30.20 18.10 47.36 30.23 18.92 48.99 32.11 17.73 48.65 32.21 19.74 48.59 30.91 19.92 49.76 29.96 2 0 27.83-999 ?-999 ?-999 ? ZN ZN A 315 mARG.A 185 19.56 49.70 33.04 20.52 49.86 32.84 19.65 51.39 34.81 20.88 51.38 34.90 18.89 50.21 34.23 18.74 49.11 35.30 2 0 28.04-999 ?-999 ?-999 ? ZN ZN A 315 mASN.A 186 18.89 52.41 35.17 17.98 52.42 34.74 18.15 53.85 36.95 17.08 53.21 36.84 19.34 53.43 36.10 20.00 54.61 35.36 2 0 30.03-999 ?-999 ?-999 ? ZN ZN A 315 mASP.A 187 18.31 54.88 37.78 19.21 55.30 37.75 16.03 55.94 37.94 14.93 56.00 38.52 17.24 55.34 38.66 17.79 56.37 39.66 2 0 29.86-999 ?-999 ?-999 ? ZN ZN A 315 mGLN.A 188 16.22 56.38 36.70 17.13 56.19 36.33 14.47 56.20 34.94 13.31 56.44 34.59 15.18 57.08 35.96 15.75 58.33 35.27 2 0 28.19-999 ?-999 ?-999 ? ZN ZN A 315 mGLU^A 189 15.18 55.19 34.43 16.10 55.11 34.83 15.29 52.99 33.27 16.50 52.88 33.44 14.59 54.31 33.38 14.66 55.01 32.03 2 0 25.62-999 ?-999 ?-999 ? ZN ZN A 315 mALA^A 190 14.55 51.93 32.96 13.56 52.09 32.88 14.45 50.02 31.58 13.30 50.40 31.28 15.18 50.64 32.77 15.07 49.78 34.01 2 0 24.44-999 ?-999 ?-999 ? ZN ZN A 315 mILE^A 191 15.13 49.13 30.87 16.03 48.93 31.24 14.69 47.03 29.78 15.75 46.55 30.15 14.54 48.52 29.66 15.18 49.08 28.35 3 0 22.70-999 ?-999 ?-999 ? ZN ZN A 315 mPHE^A 192 13.61 46.26 29.50 12.81 46.76 29.17 13.05 44.22 28.43 12.20 44.85 27.75 13.60 44.83 29.68 12.67 44.43 30.86 3 0 20.98-999 ?-999 ?-999 ? ZN ZN A 315 mGLN^A 193 13.53 43.03 28.13 14.24 42.72 28.76 12.62 40.88 27.42 13.28 40.18 28.19 13.07 42.26 26.99 14.17 42.17 25.91 2 0 20.17-999 ?-999 ?-999 ? ZN ZN A 315 mSER.A 194 11.46 40.44 26.93 10.97 41.06 26.32 11.91 38.03 26.77 12.23 37.04 27.46 11.00 39.10 27.33 9.53 38.85 26.91 2 0 18.29-999 ?-999 ?-999 ? ZN ZN A 315 mILE.A 195 12.38 38.23 25.54 11.96 38.99 25.05 14.55 38.22 24.47 14.36 39.06 23.58 13.42 37.35 24.99 12.90 36.39 23.91 3 0 21.17-999 ?-999 ?-999 ? ZN ZN A 315 mLYS.A 196 15.73 38.01 25.03 15.76 37.20 25.63 17.09 39.18 23.30 17.14 38.26 22.46 16.89 38.88 24.79 18.17 38.25 25.39 2 0 24.33-999 ?-999 ?-999 ? ZN ZN A 315 mGLY.A 197 17.19 40.47 22.99 17.08 41.09 23.76 16.21 41.23 20.80 16.32 41.76 19.69 17.44 40.92 21.63-999.99-999.99-999.99 1 0 25.29-999 ?-999 ?-999 ? ZN ZN A 315 mGLU.A 198 15.03 40.89 21.33 15.07 40.53 22.26 12.93 42.21 21.10 12.85 42.45 22.32 13.79 41.06 20.57 12.97 39.77 20.58 2 0 22.08-999 ?-999 ?-999 ? ZN ZN A 315 mALA.A 199 12.31 42.92 20.15 12.49 42.57 19.23 10.07 43.65 20.88 9.36 44.46 21.47 11.47 44.08 20.43 11.34 44.95 19.20 2 0 20.07-999 ?-999 ?-999 ? ZN ZN A 315 mPHE.A 200 9.69 42.43 20.54 10.44 41.82 20.27 7.70 41.92 21.98 6.49 41.82 22.14 8.28 42.03 20.57 8.09 40.68 19.87 3 0 16.95-999 ?-999 ?-999 ? ZN ZN A 315 mGLY.A 201 8.56 41.93 22.99 9.52 42.01 22.72 8.78 42.87 25.22 8.78 42.76 26.45 8.11 41.82 24.36-999.99-999.99-999.99 1 0 15.56-999 ?-999 ?-999 ? ZN ZN A 315 mGLU.A 202 9.32 43.91 24.56 9.13 43.94 23.58 9.27 45.81 26.13 8.22 46.28 25.69 10.13 44.90 25.27 10.96 45.69 24.29 2 0 17.64-999 ?-999 ?-999 ? ZN ZN A 315 mILE^A 203 9.74 46.05 27.35 10.58 45.55 27.55 10.08 48.03 28.73 11.18 47.67 29.14 9.07 46.97 28.30 8.54 46.22 29.51 3 0 16.95-999 ?-999 ?-999 ? ZN ZN A 315 mVAL^A 204 9.68 49.28 28.61 8.78 49.35 28.18 9.80 50.88 30.39 8.62 51.24 30.41 10.45 50.44 29.08 10.36 51.58 28.06 3 0 19.56-999 ?-999 ?-999 ? ZN ZN A 315 mVAL^A 205 10.57 50.89 31.47 11.52 50.62 31.30 10.64 52.61 33.16 11.87 52.75 33.21 10.05 51.25 32.79 10.36 50.20 33.87 3 0 20.17-999 ?-999 ?-999 ? ZN ZN A 315 mLYS^A 206 9.76 53.57 33.38 8.82 53.27 33.26 9.76 55.29 35.17 8.62 55.04 35.61 10.17 54.95 33.74 9.54 55.98 32.80 2 0 22.47-999 ?-999 ?-999 ? ZN ZN A 315 mTYR^A 207 10.69 55.90 35.92 11.59 56.01 35.50 9.76 57.78 37.13 10.33 58.66 36.47 10.35 56.38 37.25 11.63 56.42 38.12 3 0 24.59-999 ?-999 ?-999 ? ZN ZN A 315 mLEU.A 208 8.60 57.97 37.72 8.17 57.14 38.08 7.32 59.40 39.17 6.54 58.52 39.58 8.01 59.30 37.83 7.03 59.61 36.68 3 0 25.16-999 ?-999 ?-999 ? ZN ZN A 315 mASP.A 209 7.61 60.50 39.88 8.29 61.10 39.45 5.81 61.64 40.86 5.46 61.84 39.69 7.00 60.77 41.17 8.01 61.54 42.06 2 0 27.12-999 ?-999 ?-999 ? ZN ZN A 315 mGLY.A 210 5.14 62.16 41.88 5.47 61.92 42.79 2.68 62.29 41.58 2.63 61.15 42.03 4.01 63.03 41.58-999.99-999.99-999.99 1 0 27.61-999 ?-999 ?-999 ? ZN ZN A 315 mPRO.A 211 1.60 62.93 41.10 1.74 63.84 40.71 0.22 61.04 40.29 0.78 61.03 39.20 0.31 62.25 41.20 -0.68 63.28 40.68 3 0 25.52-999 ?-999 ?-999 ? ZN ZN A 315 mTHR.A 212 -0.58 60.10 40.73 -0.93 60.25 41.66 -1.86 59.38 38.82 -2.74 60.27 39.00 -0.91 58.93 39.92 -1.58 57.87 40.81 2 0 21.85-999 ?-999 ?-999 ? ZN ZN A 315 mGLU.A 213 -1.69 58.77 37.65 -0.91 58.15 37.58 -4.07 58.77 36.96 -4.36 57.76 37.62 -2.64 59.04 36.56 -2.28 58.17 35.34 2 0 19.81-999 ?-999 ?-999 ? S2 BBME A 316 mLYS.A 214 -4.98 59.65 36.53 -4.60 60.46 36.09 -6.96 59.06 35.33 -7.11 59.91 34.47 -6.41 59.43 36.71 -7.11 60.70 37.24 2 0 19.39-999 ?-999 ?-999 ? S2 BBME A 316 mPRO.A 215 -7.20 57.77 35.10 -7.16 57.15 35.88 -8.90 57.73 33.26 -9.86 57.57 34.00 -7.50 57.37 33.73 -7.40 55.84 33.81 3 0 16.07-999 ?-999 ?-999 ? S2 BBME A 316 mGLY.A 216 -8.97 58.11 32.00 -8.07 58.25 31.59 -10.09 57.92 29.83 -9.47 56.91 29.53 -10.25 58.31 31.29-999.99-999.99-999.99 1 0 16.09-999 ?-999 ?-999 ? S2 BBME A 316 mARG.A 217 -10.63 58.72 28.90 -11.13 59.52 29.25 -8.98 58.49 27.16 -8.23 59.33 27.72 -10.45 58.43 27.49 -11.30 59.40 26.63 2 0 15.58-999 ?-999 ?-999 ? S2 BBME A 316 mGLY.A 218 -8.51 57.56 26.33 -9.17 56.88 26.02 -6.20 56.94 26.96 -4.99 56.92 26.76 -7.10 57.63 25.94-999.99-999.99-999.99 1 0 14.78-999 ?-999 ?-999 ? S2 BBME A 316 mSER.A 219 -6.79 56.33 27.98 -7.78 56.41 28.02 -5.78 54.17 28.50 -6.56 53.63 27.72 -5.99 55.60 28.96 -6.67 55.59 30.35 2 0 13.13-999 ?-999 ?-999 ? S2 BBME A 316 mILE^A 220 -4.68 53.59 28.99 -4.10 54.21 29.52 -4.76 51.41 30.02 -4.26 51.68 31.13 -4.37 52.19 28.77 -2.87 52.00 28.42 3 0 10.41-999 ?-999 ?-999 ? S2 BBME A 316 mHIS^A 221 -5.64 50.41 29.85 -5.84 50.19 28.89 -5.35 48.53 31.42 -5.15 48.36 32.61 -6.23 49.71 30.94 -7.63 49.24 30.55 3 0 8.34-999 ?-999 ?-999 ? S2 BBME A 316 mHIS^A 222 -4.78 47.80 30.48 -5.02 48.08 29.55 -3.01 46.27 29.65 -3.34 46.53 28.50 -3.87 46.67 30.83 -4.65 45.42 31.36 3 0 6.55-999 ?-999 ?-999 ? ZN ZN A 315s mLEU^A 223 -1.92 45.58 29.97 -1.77 45.52 30.96 -1.10 43.48 29.20 -1.01 43.02 30.36 -1.03 44.98 28.99 0.42 45.43 29.21 3 0 6.91-999 ?-999 ?-999 ? ZN ZN A 315 mALA^A 224 -1.32 42.75 28.09 -1.48 43.30 27.27 -0.05 40.74 27.50 0.38 41.25 26.46 -1.31 41.27 28.13 -2.53 40.69 27.40 2 0 5.81-999 ?-999 ?-999 ? ZN ZN A 315 mILE^A 225 0.50 39.70 28.13 0.04 39.45 28.98 1.33 37.58 27.23 0.38 37.04 27.75 1.70 39.00 27.62 2.87 39.02 28.62 3 0 9.23-999 ?-999 ?-999 ? ZN ZN A 315 mARG^A 226 2.12 37.01 26.32 2.95 37.53 26.12 2.31 34.54 26.44 3.48 34.50 26.84 1.80 35.73 25.69 2.44 35.64 24.28 2 0 10.98-999 ?-999 ?-999 ? ZN ZN A 315 mVAL^A 227 1.44 33.52 26.56 0.48 33.76 26.38 1.43 31.16 25.89 0.50 31.43 25.17 1.93 32.18 26.92 1.57 31.80 28.36 3 0 13.25-999 ?-999 ?-999 ? ZN ZN A 315 mLYS.A 228 2.11 30.01 25.82 2.76 29.88 26.56 0.57 28.29 24.83 -0.02 27.97 23.80 1.89 29.05 24.73 3.07 28.06 24.62 2 0 15.68-999 ?-999 ?-999 ? S2 ABME A 316 mASN~A 229 0.13 27.98 26.04 0.66 28.41 26.78 -1.52 27.18 27.68 -1.00 27.93 28.53 -1.02 27.10 26.26 -0.63 25.64 25.93 2 0 15.32-999 ?-999 ?-999 ? S2 ABME A 316 mASP~A 230 -2.57 26.40 27.97 -2.89 25.82 27.23 -2.25 25.92 30.39 -2.37 26.32 31.54 -3.18 26.43 29.29 -4.47 25.59 29.30 2 0 14.99-999 ?-999 ?-999 ? S2 ABME A 316 mALA~A 231 -1.32 25.02 30.03 -1.32 24.75 29.07 0.56 25.59 31.50 0.84 25.72 32.69 -0.39 24.50 31.04 0.39 23.29 30.51 2 0 18.11-999 ?-999 ?-999 ? S2 ABME A 316 mGLU~A 232 1.04 26.40 30.55 0.75 26.17 29.62 1.12 28.56 31.70 1.63 29.13 32.64 1.92 27.51 30.92 2.56 28.12 29.67 2 0 16.83-999 ?-999 ?-999 ? S2 ABME A 316 mLEU~A 233 -0.14 28.79 31.30 -0.44 28.27 30.50 -1.12 29.33 33.51 -0.95 30.12 34.42 -0.96 29.76 32.04 -2.32 29.94 31.35 3 0 13.67-999 ?-999 ?-999 ? S2 ABME A 316 mALA~A 234 -1.40 28.04 33.73 -1.52 27.48 32.92 -0.21 27.69 35.91 -0.23 28.02 37.09 -1.51 27.56 35.12 -1.99 26.10 35.14 2 0 16.31-999 ?-999 ?-999 ? S2 ABME A 316 mTYR~A 235 0.92 27.45 35.24 0.80 27.13 34.30 2.40 29.07 36.33 2.77 29.32 37.47 2.22 27.64 35.85 3.34 27.24 34.89 3 0 18.47-999 ?-999 ?-999 ? S2 ABME A 316 mTRP~A 236 2.06 30.03 35.46 1.71 29.70 34.58 1.25 31.88 36.90 1.62 32.69 37.72 2.21 31.44 35.81 2.11 32.33 34.57 3 0 16.07-999 ?-999 ?-999 ? S2 ABME A 316 mGLU~A 237 0.04 31.32 36.90 -0.16 30.71 36.13 -0.27 31.24 39.32 -0.30 32.02 40.25 -0.88 31.61 37.99 -2.21 30.92 37.84 2 0 15.42-999 ?-999 ?-999 ? S2 ABME A 316 mGLU~A 238 0.33 30.05 39.38 0.24 29.49 38.56 2.20 30.58 40.97 2.34 30.97 42.13 1.05 29.64 40.58 1.56 28.23 40.40 2 0 19.19-999 ?-999 ?-999 ? S2 ABME A 316 mGLN~A 239 3.04 30.97 40.01 2.86 30.57 39.10 3.67 33.26 40.86 4.27 33.80 41.79 4.11 31.91 40.31 5.00 32.12 39.06 2 0 19.53-999 ?-999 ?-999 ? ZN ZN A 315 mVAL~A 240 2.60 33.79 40.28 2.22 33.23 39.53 1.50 34.98 42.13 1.78 35.85 42.94 2.02 35.05 40.69 0.93 35.45 39.70 3 0 17.22-999 ?-999 ?-999 ? ZN ZN A 315 mLYS~A 241 0.81 33.90 42.44 0.70 33.26 41.67 1.39 33.57 44.82 1.30 34.11 45.93 0.27 33.68 43.78 -0.56 32.39 43.80 2 0 19.38-999 ?-999 ?-999 ? S2 ABME A 316 mGLN~A 242 2.47 32.87 44.47 2.44 32.50 43.54 4.26 34.01 45.75 4.84 34.14 46.81 3.60 32.70 45.40 4.66 31.72 44.86 2 0 22.56-999 ?-999 ?-999 ? ZN ZN A 315 mARG.A 243 4.19 34.97 44.83 3.74 34.70 43.98 3.88 37.07 46.07 4.39 37.89 46.83 4.74 36.29 45.07 4.89 37.02 43.72 2 0 21.68-999 ?-999 ?-999 ? ZN ZN A 315 mGLY.A 244 2.58 36.77 46.10 2.33 36.03 45.48 0.72 38.39 46.21 -0.10 39.14 46.79 1.64 37.48 46.99-999.99-999.99-999.99 1 0 21.56-999 ?-999 ?-999 ? ZN ZN A 315 mPHE.A 245 0.84 38.33 44.90 1.61 37.81 44.54 -1.44 38.24 44.07 -1.47 36.99 44.23 -0.13 39.03 44.08 0.39 39.24 42.65 3 0 17.96-999 ?-999 ?-999 ? ZN ZN A 315 mHIS.A 246 -2.54 38.97 43.96 -2.38 39.96 43.98 -4.05 38.14 42.34 -3.80 39.03 41.53 -3.85 38.38 43.82 -4.94 39.30 44.36 3 0 16.74-999 ?-999 ?-999 ? ZN ZN A 315 mSER.A 247 -4.49 36.93 42.00 -4.55 36.28 42.76 -6.36 36.67 40.50 -7.06 36.33 41.45 -4.84 36.60 40.63 -4.41 35.18 40.34 2 0 13.82-999 ?-999 ?-999 ? S2 ABME A 316 mSER.A 248 -6.86 37.10 39.34 -6.18 37.51 38.73 -8.77 35.55 38.87 -10.01 35.29 38.83 -8.28 36.99 39.00 -8.53 37.69 37.67 2 0 11.65-999 ?-999 ?-999 ? S2 ABME A 316 mGLY.A 249 -7.84 34.61 38.79 -6.92 34.90 39.04 -8.22 33.19 36.86 -8.34 34.24 36.19 -8.20 33.26 38.38-999.99-999.99-999.99 1 0 12.71-999 ?-999 ?-999 ? S2 ABME A 316 mILE.A 250 -8.06 31.99 36.31 -7.89 31.25 36.96 -9.55 31.99 34.38 -10.48 31.34 34.89 -8.12 31.81 34.86 -7.53 30.44 34.43 3 0 11.07-999 ?-999 ?-999 ? S2 ABME A 316 mILE^A 251 -9.72 32.89 33.42 -8.87 33.35 33.15 -10.97 32.84 31.31 -10.03 33.21 30.62 -11.03 33.16 32.81 -11.38 34.65 32.97 3 0 8.75-999 ?-999 ?-999 ? O1 BBME A 316 mASP^A 252 -11.97 32.12 30.80 -12.64 31.80 31.47 -12.66 33.04 28.66 -13.83 33.42 28.89 -12.05 31.85 29.39 -12.84 30.56 29.13 2 0 8.55-999 ?-999 ?-999 ? O1 BBME A 316 mARG.A 253 -11.84 33.68 27.82 -10.92 33.27 27.75 -12.64 34.47 25.65 -12.81 35.35 24.79 -12.24 34.85 27.07 -11.12 35.90 27.08 2 0 -5.38-999 ?-999 ?-999 ? C1 ABME A 316s mPHE.A 254 -12.72 33.16 25.40 -12.42 32.61 26.18 -12.23 32.58 22.95 -12.09 31.60 22.20 -13.20 32.55 24.13 -14.61 33.05 23.78 3 0 8.08-999 ?-999 ?-999 ? O1 ABME A 316 mTYR.A 255 -11.54 33.70 22.80 -11.83 34.45 23.39 -9.11 33.42 22.47 -8.13 33.21 21.75 -10.46 33.80 21.83 -10.41 35.21 21.28 3 0 7.30-999 ?-999 ?-999 ? O1 ABME A 316 mPHE.A 256 -9.10 33.32 23.80 -9.96 33.59 24.22 -8.39 32.67 26.02 -9.48 33.17 26.41 -7.94 32.86 24.58 -6.78 33.90 24.50 3 0 -8.01-999 ?-999 ?-999 ? O1 ABME A 316s mLYS^A 257 -7.57 32.01 26.84 -6.82 31.51 26.39 -6.73 32.94 28.92 -5.61 33.10 28.39 -7.78 32.02 28.28 -7.69 30.62 28.89 2 0 8.39-999 ?-999 ?-999 ? S2 ABME A 316 mSER^A 258 -7.11 33.58 30.01 -8.02 33.36 30.34 -6.41 34.66 32.13 -7.46 34.22 32.66 -6.18 34.51 30.64 -6.31 35.83 29.94 2 0 6.89-999 ?-999 ?-999 ? S2 ABME A 316 mLEU^A 259 -5.46 35.32 32.78 -4.62 35.49 32.27 -5.08 37.14 34.28 -4.24 37.54 33.46 -5.64 35.74 34.14 -4.97 34.77 35.11 3 0 8.32-999 ?-999 ?-999 ? S2 ABME A 316 mTYR^A 260 -5.61 37.88 35.22 -6.34 37.43 35.73 -4.55 39.37 36.87 -4.99 38.74 37.83 -5.14 39.25 35.47 -6.32 40.23 35.38 3 0 -8.36-999 ?-999 ?-999 ? ZN ZN A 315s mPHE^A 261 -3.56 40.26 37.01 -3.22 40.66 36.16 -2.48 41.97 38.29 -2.04 42.43 37.20 -3.05 40.58 38.35 -1.98 39.56 38.84 3 0 11.40-999 ?-999 ?-999 ? ZN ZN A 315 mARG^A 262 -2.50 42.66 39.42 -2.98 42.20 40.17 -0.57 43.84 40.29 -0.50 43.10 41.31 -1.86 43.99 39.53 -2.77 44.95 40.27 2 0 13.05-999 ?-999 ?-999 ? ZN ZN A 315 mGLU.A 263 0.47 44.53 39.82 0.32 45.03 38.97 1.81 45.61 41.62 0.86 46.36 41.82 1.73 44.48 40.58 2.95 44.36 39.68 2 0 15.77-999 ?-999 ?-999 ? ZN ZN A 315 mSER.A 264 2.98 45.72 42.25 3.70 45.12 41.90 2.74 48.08 43.09 2.20 48.74 43.97 3.17 46.63 43.37 4.63 46.62 43.84 2 0 19.28-999 ?-999 ?-999 ? ZN ZN A 315 mASN.A 265 2.99 48.56 41.87 3.39 47.90 41.24 1.27 50.07 40.96 0.88 51.14 40.54 2.68 49.93 41.49 3.67 50.41 40.42 2 0 18.68-999 ?-999 ?-999 ? ZN ZN A 315 mGLY.A 266 0.49 49.00 40.98 0.92 48.16 41.31 -1.07 48.87 39.04 -2.19 49.03 38.54 -0.89 49.10 40.54-999.99-999.99-999.99 1 0 15.94-999 ?-999 ?-999 ? ZN ZN A 315 mILE.A 267 0.01 48.55 38.32 0.87 48.52 38.83 -0.86 46.93 36.70 -0.49 45.94 37.29 -0.11 48.27 36.90 1.28 48.15 36.23 3 0 13.16-999 ?-999 ?-999 ? ZN ZN A 315 mLEU^A 268 -1.86 46.90 35.82 -2.02 47.78 35.37 -2.04 44.93 34.42 -1.99 45.43 33.29 -2.63 45.67 35.58 -4.11 46.02 35.27 3 0 9.77-999 ?-999 ?-999 ? ZN ZN A 315 mPHE^A 269 -1.61 43.71 34.71 -1.67 43.45 35.67 -2.09 41.70 33.43 -2.85 41.30 34.35 -1.10 42.83 33.69 0.19 42.17 34.18 3 0 8.48-999 ?-999 ?-999 ? ZN ZN A 315 mGLU^A 270 -2.09 41.19 32.22 -1.51 41.67 31.57 -1.91 38.99 31.30 -0.98 39.35 30.55 -2.87 40.00 31.91 -3.97 40.39 30.94 2 0 6.19-999 ?-999 ?-999 ? ZN ZN A 315s mILE^A 271 -2.14 37.71 31.60 -2.87 37.56 32.26 -2.32 35.86 30.12 -3.29 35.34 30.65 -1.34 36.65 30.99 -0.73 35.73 32.08 3 0 8.39-999 ?-999 ?-999 ? ZN ZN A 315 mALA^A 272 -2.07 35.79 28.81 -1.18 36.14 28.54 -2.45 34.17 27.00 -1.33 34.31 26.47 -3.06 35.26 27.87 -3.65 36.35 26.98 2 0 7.47-999 ?-999 ?-999 ? S2 ABME A 316 mTHR^A 273 -3.22 33.11 26.78 -4.07 33.05 27.30 -2.81 32.60 24.34 -3.68 33.40 23.94 -2.77 32.12 25.79 -3.59 30.79 25.92 2 0 10.27-999 ?-999 ?-999 ? S2 ABME A 316 mASP.A 274 -1.88 32.13 23.53 -1.24 31.50 23.98 -3.06 32.06 21.35 -3.55 32.78 20.50 -1.82 32.49 22.10 -0.58 31.88 21.42 2 0 11.83-999 ?-999 ?-999 ? S2 ABME A 316 mGLY.A 275 -3.58 30.90 21.71 -3.10 30.42 22.45 -6.01 30.37 21.88 -5.96 30.48 23.11 -4.76 30.40 21.03-999.99-999.99-999.99 1 0 12.38-999 ?-999 ?-999 ? O1 ABME A 316 mPRO.A 276 -7.16 30.08 21.23 -7.96 30.14 21.83 -7.28 30.85 18.80 -7.08 30.61 17.59 -7.24 29.70 19.81 -8.53 28.88 19.75 3 0 12.43-999 ?-999 ?-999 ? O1 ABME A 316 mGLY.A 277 -7.53 32.07 19.27 -7.74 32.13 20.25 -8.83 33.58 17.78 -9.83 32.91 18.04 -7.49 33.22 18.38-999.99-999.99-999.99 1 0 10.41-999 ?-999 ?-999 ? O1 ABME A 316 mPHE.A 278 -8.84 34.64 16.97 -7.93 34.99 16.76 -10.71 34.40 15.29 -11.84 34.69 14.87 -10.10 35.20 16.44 -9.91 36.66 15.99 3 0 10.17-999 ?-999 ?-999 ? O1 ABME A 316 mTHR.A 279 -9.96 33.44 14.76 -9.06 33.33 15.18 -11.18 31.38 14.15 -11.76 30.63 13.36 -10.46 32.62 13.64 -9.34 32.22 12.63 2 0 13.88-999 ?-999 ?-999 ? O1 ABME A 316 mVAL.A 280 -11.17 31.18 15.47 -10.59 31.84 15.97 -13.42 30.14 15.73 -13.98 29.10 15.42 -11.92 30.11 16.12 -11.71 30.10 17.68 3 0 13.65-999 ?-999 ?-999 ? O1 ABME A 316 mASP.A 281 -14.03 31.33 15.72 -13.41 32.11 15.87 -15.84 32.20 14.18 -16.92 32.79 14.06 -15.47 31.48 15.49 -16.14 32.17 16.69 2 0 13.85-999 ?-999 ?-999 ? O1 ABME A 316 mGLY.A 282 -14.93 32.16 13.21 -14.10 31.64 13.42 -14.05 32.67 10.95 -12.92 32.34 11.33 -15.17 32.84 11.94-999.99-999.99-999.99 1 0 15.77-999 ?-999 ?-999 ? O1 ABME A 316 mASP~A 283 -14.35 32.90 9.68 -15.32 33.09 9.52 -12.55 34.16 8.60 -13.08 35.24 8.91 -13.36 32.87 8.62 -14.03 32.68 7.26 2 0 18.32-999 ?-999 ?-999 ? O1 ABME A 316 mVAL~A 284 -11.27 34.04 8.24 -10.98 33.09 8.11 -10.99 36.22 7.08 -10.86 37.44 7.27 -10.39 35.20 8.05 -8.97 34.76 7.56 3 0 17.91-999 ?-999 ?-999 ? O1 ABME A 316 mGLU~A 285 -11.66 35.75 6.03 -11.76 34.75 6.01 -13.13 37.74 5.56 -13.14 38.85 5.05 -12.20 36.66 5.02 -12.87 35.90 3.87 2 0 20.55-999 ?-999 ?-999 ? O1 ABME A 316 mHIS~A 286 -13.88 37.42 6.61 -13.66 36.53 7.02 -14.77 38.80 8.53 -15.69 39.38 9.11 -14.94 38.30 7.09 -16.31 37.63 6.87 3 0 18.67-999 ?-999 ?-999 ? O1 ABME A 316 mLEU~A 287 -13.58 38.59 9.11 -12.94 38.07 8.55 -13.65 40.54 10.60 -13.32 41.35 9.72 -13.27 39.09 10.46 -11.78 39.00 10.76 3 0 14.98-999 ?-999 ?-999 ? O1 ABME A 316 mGLY.A 288 -14.31 40.87 11.71 -14.61 40.09 12.25 -15.70 42.98 11.43 -16.00 44.11 11.77 -14.55 42.25 12.10-999.99-999.99-999.99 1 0 13.75-999 ?-999 ?-999 ? O1 ABME A 316 mGLU.A 289 -16.37 42.32 10.49 -16.11 41.36 10.39 -18.76 43.09 10.36 -19.49 44.05 10.11 -17.40 42.96 9.69 -17.54 42.22 8.35 2 0 17.03-999 ?-999 ?-999 ? O1 ABME A 316 mLYS.A 290 -19.12 42.11 11.19 -18.48 41.35 11.26 -20.13 42.07 13.43 -18.99 41.85 13.86 -20.36 42.21 11.94 -21.41 41.22 11.43 2 0 16.38-999 ?-999 ?-999 ? O1 ABME A 316 mLEU.A 291 -21.20 42.21 14.20 -22.06 42.34 13.70 -21.02 40.73 16.12 -21.99 39.98 16.02 -21.12 42.16 15.65 -22.33 42.82 16.29 3 0 14.07-999 ?-999 ?-999 ? O1 ABME A 316 mASP.A 292 -19.83 40.36 16.59 -19.14 41.09 16.60 -19.75 38.92 18.54 -19.42 39.84 19.29 -19.56 39.01 17.05 -18.14 38.58 16.68 2 0 11.91-999 ?-999 ?-999 ? O1 ABME A 316 mLEU.A 293 -20.30 37.79 18.98 -20.51 37.12 18.27 -20.02 36.22 20.80 -20.01 35.28 19.99 -20.55 37.57 20.40 -22.04 37.65 20.71 3 0 11.04-999 ?-999 ?-999 ? O1 ABME A 316 mPRO~A 294 -19.55 36.11 22.06 -19.50 36.97 22.57 -20.47 34.01 22.73 -21.53 34.62 22.89 -19.17 34.83 22.61 -18.59 35.20 23.99 3 0 10.15-999 ?-999 ?-999 ? O1 ABME A 316 mPRO~A 295 -20.39 32.68 22.60 -19.47 32.31 22.51 -22.61 32.17 23.71 -23.81 32.22 23.46 -21.62 31.86 22.59 -21.08 30.44 22.73 3 0 13.79-999 ?-999 ?-999 ? O1 ABME A 316 mPHE~A 296 -22.11 32.42 24.93 -21.11 32.44 24.96 -23.86 33.86 26.01 -24.78 34.01 26.83 -22.98 32.63 26.09 -22.18 32.59 27.41 3 0 14.11-999 ?-999 ?-999 ? C1 ABME A 316 mLEU~A 297 -23.60 34.74 25.04 -22.85 34.47 24.43 -25.31 36.02 23.72 -26.11 36.94 23.63 -24.34 35.99 24.90 -23.37 37.18 24.81 3 0 14.01-999 ?-999 ?-999 ? O1 ABME A 316 mGLU~A 298 -25.25 35.02 22.84 -24.53 34.35 23.02 -27.65 34.91 22.17 -28.53 35.28 21.40 -26.19 34.94 21.71 -25.90 33.74 20.81 2 0 16.47-999 ?-999 ?-999 ? O1 ABME A 316 mASP~A 299 -27.89 34.45 23.40 -27.08 34.12 23.88 -29.78 35.85 24.13 -30.99 36.07 24.14 -29.24 34.44 23.97 -29.27 33.72 25.32 2 0 19.19-999 ?-999 ?-999 ? O1 ABME A 316 mGLN~A 300 -28.86 36.80 24.23 -27.93 36.46 24.12 -28.86 39.09 23.27 -28.84 40.32 23.40 -29.17 38.21 24.48 -28.35 38.73 25.67 2 0 18.31-999 ?-999 ?-999 ? O1 ABME A 316 mARG~A 301 -28.61 38.49 22.11 -28.72 37.50 22.12 -29.23 40.38 20.65 -28.84 41.54 20.46 -28.22 39.28 20.93 -28.00 38.40 19.68 2 0 17.79-999 ?-999 ?-999 ? O1 ABME A 316 mALA~A 302 -30.52 40.03 20.64 -30.68 39.07 20.86 -31.53 42.21 21.26 -31.63 43.35 20.80 -31.59 41.00 20.34 -32.97 40.33 20.44 2 0 21.19-999 ?-999 ?-999 ? O1 ABME A 316 mGLU~A 303 -31.36 41.95 22.56 -31.34 40.98 22.77 -29.92 43.79 23.34 -29.95 45.02 23.32 -31.21 43.00 23.57 -31.23 42.39 24.98 2 0 20.47-999 ?-999 ?-999 ? O1 ABME A 316 mILE~A 304 -28.81 43.07 23.20 -28.96 42.08 23.22 -27.48 44.60 21.78 -27.07 45.77 21.86 -27.49 43.69 23.02 -26.36 42.60 22.97 3 0 17.00-999 ?-999 ?-999 ? O1 ABME A 316 mGLU~A 305 -27.95 44.06 20.66 -28.28 43.12 20.76 -28.84 46.05 19.48 -28.47 47.10 18.96 -27.98 44.80 19.40 -28.43 43.92 18.23 2 0 18.53-999 ?-999 ?-999 ? O1 ABME A 316 mALA~A 306 -29.99 45.93 20.14 -30.15 45.01 20.51 -30.32 48.22 21.07 -30.67 49.38 20.80 -30.93 47.04 20.31 -32.21 46.56 20.99 2 0 21.63-999 ?-999 ?-999 ? O1 ABME A 316 mASN~A 307 -29.41 47.94 22.00 -29.20 46.97 22.08 -27.50 49.59 22.21 -26.91 50.50 22.80 -28.78 48.98 22.82 -28.52 48.46 24.25 2 0 19.93-999 ?-999 ?-999 ? C1 BBME A 316 mLEU.A 308 -27.09 49.13 21.04 -27.69 48.42 20.64 -26.13 50.44 19.15 -26.91 50.03 18.29 -25.87 49.63 20.41 -24.91 48.48 20.08 3 0 18.24-999 ?-999 ?-999 ? O1 ABME A 316 mALA.A 309 -25.45 51.58 19.03 -24.93 51.83 19.85 -24.49 51.79 16.82 -23.39 51.39 17.22 -25.48 52.38 17.81 -25.12 53.81 18.10 2 0 20.30-999 ?-999 ?-999 ? O1 ABME A 316 mPRO.A 310 -24.87 51.73 15.53 -25.79 52.06 15.32 -22.67 52.06 14.45 -22.71 53.26 14.70 -23.93 51.20 14.54 -24.72 51.26 13.23 3 0 20.04-999 ?-999 ?-999 ? O1 ABME A 316 mILE.A 311 -21.54 51.44 14.12 -21.61 50.45 14.00 -20.30 52.78 12.54 -20.36 52.04 11.56 -20.32 52.21 13.94 -19.06 51.39 14.29 3 0 18.91-999 ?-999 ?-999 ? O1 ABME A 316 mGLU.A 312 -20.27 54.10 12.46 -20.16 54.57 13.34 -19.01 55.01 10.56 -18.11 55.55 11.19 -20.37 54.80 11.19 -21.06 56.16 11.39 2 0 22.30-999 ?-999 ?-999 ? O1 ABME A 316 mGLU.A 313 -18.86 54.58 9.30 -19.67 54.11 8.94 -17.58 56.18 7.98 -18.47 56.59 7.22 -17.64 54.77 8.53 -17.54 53.76 7.39 2 0 23.11-999 ?-999 ?-999 ? O1 ABME A 316 mLYS.A 314 -16.55 56.93 8.36 -15.91 56.47 8.97 -15.25 58.45 6.89 -14.57 57.47 6.54 -16.39 58.31 7.90 -16.22 59.27 9.10 2 0 25.48-999 ?-999 ?-999 ? S2 BBME A 316