HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 03-JUN-08 3DCA COMPND RPA0582; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: RHODOPSEUDOMONAS PALUSTRIS; SOURCE 3 ORGANISM_TAXID: 1076; SOURCE 4 GENE: RPA0582; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_STRAIN: BL21-CODONPLUS(DE3)-RP; SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 8 EXPRESSION_SYSTEM_PLASMID: P15TV LIC AUTHOR P.SLEDZ,S.WANG,M.CHRUSZCZ,V.YIM,M.KUDRITSKA,E.EVDOKIMOVA, AUTHOR 2 D.TURK,A.SAVCHENKO,A.EDWARDS,A.JOACHIMIAK,W.MINOR,MIDWEST AUTHOR 3 CENTER FOR STRUCTURAL GENOMICS (MCSG) HET MSE A 26 8 HET MSE A 77 8 HET MSE A 103 8 HET MSE B 26 8 HET MSE B 77 8 HET MSE B 103 8 HET MSE C 26 8 HET MSE C 77 8 HET MSE C 103 8 HET MSE D 26 8 HET MSE D 77 8 HET MSE D 103 8 HET SO4 A 143 5 HET SO4 D 143 5 HET SO4 B 143 5 HET SO4 C 143 5 HET SO4 A 144 5 HET SO4 D 144 5 SITE 1 AC1 1 ARG A 105 SITE 1 AC2 3 ARG B 105 ARG C 105 ARG D 105 SITE 1 AC3 6 ILE A 79 TYR B 53 ILE B 104 TYR B 109 SITE 1 AC4 5 TYR C 53 ILE C 104 TYR C 109 ARG C 116 SITE 1 AC5 3 TYR A 53 TYR A 109 ARG A 116 SITE 1 AC6 7 ILE C 79 PRO D 7 TYR D 53 ILE D 104 mTHR.A 2 -30.10 -9.44 -60.69 -30.20 -9.52 -61.69 -29.15 -10.49 -58.54 -29.66 -11.24 -57.69 -29.96 -9.32 -59.20 -31.37 -9.09 -58.50 2 0 16.62-999 ?-999 ?-999 ? O2 SO4 A 144 mGLY.A 3 -27.89 -10.62 -58.96 -27.64 -9.98 -59.69 -25.59 -10.98 -58.35 -25.14 -10.39 -59.32 -26.96 -11.61 -58.42-999.99-999.99-999.99 1 0 13.19-999 ?-999 ?-999 ? O2 SO4 A 144 mHIS.A 4 -24.94 -11.08 -57.20 -25.39 -11.69 -56.54 -22.59 -11.38 -56.97 -22.47 -12.22 -56.09 -23.71 -10.38 -56.92 -23.75 -9.80 -55.52 3 0 10.01-999 ?-999 ?-999 ? O2 SO4 A 144 mILE.A 5 -21.75 -11.28 -57.98 -21.89 -10.48 -58.57 -19.35 -11.74 -57.78 -18.57 -12.47 -57.17 -20.70 -12.27 -58.18 -20.61 -12.68 -59.66 3 0 7.04-999 ?-999 ?-999 ? O2 SO4 A 144 mASP.A 6 -19.07 -10.50 -58.19 -19.85 -10.04 -58.61 -17.91 -8.42 -57.54 -18.94 -7.81 -57.75 -17.76 -9.87 -58.04 -17.03 -9.90 -59.39 2 0 5.28-999 ?-999 ?-999 ? O2 SO4 A 144 mPRO.A 7 -16.90 -7.87 -56.86 -16.06 -8.42 -56.85 -16.98 -5.37 -57.15 -16.55 -5.53 -58.29 -17.02 -6.56 -56.20 -15.77 -6.52 -55.33 3 0 6.25-999 ?-999 ?-999 ? O4 SO4 A 144 mTHR~A 8 -17.37 -4.18 -56.70 -17.72 -4.19 -55.76 -15.89 -2.37 -57.50 -15.22 -2.37 -56.49 -17.28 -2.99 -57.53 -18.25 -1.85 -57.11 2 0 9.61-999 ?-999 ?-999 ? O4 SO4 A 144 mLYS~A 9 -15.48 -1.79 -58.63 -16.05 -2.02 -59.42 -14.29 0.07 -57.50 -13.27 0.24 -56.84 -14.32 -0.91 -58.69 -14.39 -0.12 -60.00 2 0 11.04-999 ?-999 ?-999 ? O4 SO4 A 144 mGLU~A 10 -15.43 0.71 -57.27 -16.19 0.37 -57.83 -15.43 1.25 -54.89 -14.77 1.86 -54.07 -15.59 1.78 -56.29 -16.97 2.45 -56.44 2 0 13.28-999 ?-999 ?-999 ? O4 SO4 A 144 mVAL~A 11 -16.06 0.11 -54.62 -16.51 -0.30 -55.42 -14.75 -1.13 -52.94 -14.39 -1.27 -51.79 -16.07 -0.47 -53.28 -17.16 -1.52 -53.15 3 0 11.22-999 ?-999 ?-999 ? O4 SO4 A 144 mPHE~A 12 -14.03 -1.54 -53.95 -14.41 -1.38 -54.86 -11.75 -1.13 -53.27 -10.87 -1.44 -52.50 -12.78 -2.18 -53.70 -12.34 -2.96 -54.94 3 0 9.06-999 ?-999 ?-999 ? O4 SO4 A 144 mALA~A 13 -11.86 0.10 -53.75 -12.52 0.21 -54.49 -11.29 1.30 -51.74 -10.37 1.19 -50.95 -11.03 1.19 -53.21 -11.32 2.53 -53.87 2 0 10.09-999 ?-999 ?-999 ? O4 SO4 A 143 mGLN~A 14 -12.55 1.45 -51.37 -13.21 1.44 -52.11 -12.23 0.57 -49.12 -11.87 0.83 -47.99 -12.89 1.63 -49.97 -14.40 1.56 -49.77 2 0 12.88-999 ?-999 ?-999 ? O4 SO4 A 143 mPHE~A 15 -12.06 -0.62 -49.67 -12.46 -0.69 -50.59 -9.89 -1.42 -48.84 -9.39 -1.50 -47.73 -11.37 -1.72 -49.01 -11.55 -2.99 -49.85 3 0 11.21-999 ?-999 ?-999 ? O4 SO4 A 144 mARG~A 16 -9.20 -1.10 -49.93 -9.73 -1.09 -50.78 -7.57 0.46 -49.00 -6.58 0.58 -48.29 -7.78 -0.80 -49.84 -7.15 -0.55 -51.22 2 0 8.31-999 ?-999 ?-999 ? O3 SO4 A 143 mALA~A 17 -8.52 1.38 -49.10 -9.25 1.15 -49.74 -8.33 2.38 -46.86 -7.73 3.19 -46.18 -8.50 2.63 -48.33 -9.78 3.40 -48.54 2 0 9.95-999 ?-999 ?-999 ? O3 SO4 A 143 mASN~A 18 -8.86 1.27 -46.37 -9.12 0.58 -47.03 -7.81 0.67 -44.22 -7.41 1.32 -43.26 -9.04 1.14 -44.94 -10.24 0.30 -44.58 2 0 12.07-999 ?-999 ?-999 ? O3 SO4 A 143 mASP~A 19 -7.24 -0.46 -44.63 -7.79 -0.95 -45.31 -5.43 -0.71 -42.62 -4.24 -0.48 -42.37 -5.91 -0.92 -44.12 -4.81 -0.43 -45.09 2 0 10.63-999 ?-999 ?-999 ? O3 SO4 A 143 mARG.A 20 -6.33 -0.78 -41.63 -7.29 -0.75 -41.92 -4.91 -2.01 -40.26 -4.99 -2.88 -41.11 -5.89 -0.89 -40.25 -6.99 -1.26 -39.24 2 0 14.02-999 ?-999 ?-999 ? O3 SO4 A 143 mGLU.A 21 -3.96 -1.99 -39.34 -3.92 -1.15 -38.80 -3.88 -4.05 -38.29 -4.35 -3.64 -37.26 -3.08 -3.14 -39.17 -1.75 -2.73 -38.49 2 0 14.48-999 ?-999 ?-999 ? O3 SO4 A 143 mGLY.A 22 -4.14 -5.25 -38.76 -3.85 -5.39 -39.71 -4.87 -7.44 -38.87 -4.32 -7.39 -39.95 -4.78 -6.27 -37.94-999.99-999.99-999.99 1 0 16.95-999 ?-999 ?-999 ? O3 SO4 A 143 mPRO.A 23 -5.54 -8.51 -38.48 -5.78 -8.57 -37.51 -7.27 -9.20 -39.93 -7.89 -8.28 -39.40 -5.87 -9.47 -39.48 -5.78 -10.77 -38.72 3 0 16.45-999 ?-999 ?-999 ? O3 SO4 A 144 mILE^A 24 -7.75 -9.95 -40.91 -7.13 -10.65 -41.26 -9.78 -11.05 -41.63 -9.17 -12.06 -41.92 -9.08 -9.74 -41.41 -9.13 -8.88 -42.71 3 0 13.49-999 ?-999 ?-999 ? O3 SO4 A 144 mHIS^A 25 -11.08 -11.00 -41.46 -11.43 -10.08 -41.26 -12.96 -11.91 -42.64 -13.78 -11.00 -42.58 -11.93 -12.14 -41.56 -12.60 -12.42 -40.22 3 0 12.38-999 ?-999 ?-999 ? O3 SO4 A 144 mMETA 26 -12.89 -12.79 -43.63 -12.23 -13.53 -43.48 -14.80 -13.71 -44.66 -14.58 -14.90 -44.84 -13.68 -12.71 -44.80 -12.79 -13.03 -46.01 2 0 9.09-999 ?-999 ?-999 ? O3 SO4 A 144 mLEU^A 27 -16.00 -13.23 -44.31 -16.01 -12.26 -44.08 -17.67 -14.27 -45.69 -17.99 -13.30 -46.36 -17.18 -14.11 -44.28 -18.33 -13.57 -43.40 3 0 10.50-999 ?-999 ?-999 ? O3 SO4 A 144 mASN^A 28 -17.72 -15.51 -46.13 -17.53 -16.20 -45.42 -19.31 -16.63 -47.56 -19.39 -17.73 -46.99 -18.01 -15.85 -47.49 -16.89 -16.73 -48.03 2 0 8.53-999 ?-999 ?-999 ? O3 SO4 A 144 mLEU^A 29 -20.32 -16.08 -48.22 -20.14 -15.15 -48.56 -21.86 -17.03 -49.92 -22.32 -16.13 -50.61 -21.58 -16.80 -48.43 -22.74 -16.06 -47.79 3 0 10.79-999 ?-999 ?-999 ? O3 SO4 A 144 mVAL^A 30 -21.58 -18.25 -50.39 -21.31 -18.91 -49.70 -22.85 -19.42 -52.14 -23.07 -20.42 -51.49 -21.67 -18.55 -51.81 -20.43 -19.28 -52.33 3 0 10.22-999 ?-999 ?-999 ? O2 SO4 A 144 mARG^A 31 -23.58 -19.03 -53.17 -23.33 -18.13 -53.53 -24.35 -20.20 -55.19 -24.51 -19.36 -56.08 -24.64 -19.84 -53.73 -25.95 -19.09 -53.65 2 0 12.75-999 ?-999 ?-999 ? O2 SO4 A 144 mLEU^A 32 -23.96 -21.44 -55.43 -23.98 -22.06 -54.64 -24.73 -22.00 -57.66 -25.81 -22.32 -57.19 -23.55 -21.86 -56.76 -22.87 -23.21 -56.70 3 0 12.99-999 ?-999 ?-999 ? O2 SO4 A 144 mARG.A 33 -24.52 -21.77 -58.95 -23.61 -21.41 -59.16 -25.41 -23.47 -60.39 -24.39 -24.09 -60.11 -25.56 -22.02 -59.94 -25.48 -21.02 -61.10 2 0 15.16-999 ?-999 ?-999 ? O2 SO4 A 144 mPRO.A 34 -26.45 -24.02 -61.04 -27.21 -23.41 -61.25 -25.69 -25.71 -62.71 -24.94 -26.69 -62.80 -26.43 -25.43 -61.41 -27.90 -25.76 -61.64 3 0 18.39-999 ?-999 ?-999 ? O2 SO4 A 144 mARG.A 35 -25.90 -24.84 -63.69 -26.58 -24.14 -63.49 -24.17 -23.80 -64.93 -24.53 -22.63 -64.94 -25.18 -24.93 -64.95 -26.11 -24.77 -66.15 2 0 18.67-999 ?-999 ?-999 ? O2 SO4 A 144 mALA.A 36 -22.89 -24.16 -64.89 -22.75 -25.15 -64.83 -21.88 -22.34 -66.21 -22.43 -22.78 -67.21 -21.80 -23.20 -64.94 -20.49 -23.93 -64.87 2 0 15.70-999 ?-999 ?-999 ? O2 SO4 A 144 mALA.A 37 -21.33 -21.14 -66.17 -20.78 -20.98 -65.35 -20.22 -19.76 -67.95 -19.95 -18.58 -68.17 -21.52 -20.14 -67.23 -22.17 -18.90 -66.63 2 0 15.36-999 ?-999 ?-999 ? O2 SO4 A 144 mTYR.A 38 -19.43 -20.75 -68.32 -19.74 -21.67 -68.06 -18.62 -19.99 -70.45 -19.44 -20.66 -71.11 -18.21 -20.48 -69.05 -17.37 -21.76 -69.19 3 0 15.74-999 ?-999 ?-999 ? O2 SO4 A 144 mPRO.A 39 -18.08 -18.82 -70.90 -17.88 -18.12 -70.22 -17.13 -20.00 -72.75 -16.68 -20.70 -71.84 -17.85 -18.70 -72.36 -16.93 -17.47 -72.47 3 0 17.88-999 ?-999 ?-999 ? O2 SO4 A 144 mASP.A 40 -16.96 -20.38 -74.01 -17.17 -19.70 -74.71 -17.53 -22.78 -73.72 -18.73 -22.73 -74.06 -16.49 -21.77 -74.24 -15.14 -22.03 -73.51 2 0 20.53-999 ?-999 ?-999 ? O2 SO4 A 144 mGLU.A 43 -19.82 -26.45 -70.76 -19.28 -25.64 -70.99 -20.53 -28.19 -68.95 -21.21 -29.18 -68.65 -20.62 -27.64 -70.43 -20.34 -28.78 -71.44 2 0 21.69-999 ?-999 ?-999 ? O2 SO4 A 144 mTHR.A 44 -19.75 -27.61 -68.03 -19.26 -26.80 -68.35 -20.82 -27.82 -65.71 -21.66 -27.00 -66.07 -19.66 -28.20 -66.66 -18.34 -27.83 -65.94 2 0 19.49-999 ?-999 ?-999 ? O2 SO4 A 144 mTHR~A 45 -20.84 -28.40 -64.50 -20.16 -29.12 -64.39 -21.17 -26.91 -62.60 -19.97 -26.65 -62.68 -21.80 -28.00 -63.44 -22.20 -29.14 -62.45 2 0 18.51-999 ?-999 ?-999 ? O2 SO4 A 144 mGLY~A 46 -22.00 -26.30 -61.77 -22.94 -26.64 -61.78 -20.54 -25.70 -59.90 -19.49 -25.11 -59.75 -21.55 -25.23 -60.92-999.99-999.99-999.99 1 0 15.21-999 ?-999 ?-999 ? O2 SO4 A 144 mALA~A 47 -20.86 -26.79 -59.22 -21.70 -27.23 -59.51 -18.66 -27.75 -58.62 -17.68 -27.67 -57.89 -20.01 -27.26 -58.13 -20.71 -28.33 -57.33 2 0 15.62-999 ?-999 ?-999 ? O2 SO4 A 144 mGLU~A 48 -18.61 -28.27 -59.85 -19.50 -28.36 -60.30 -16.55 -27.39 -60.74 -15.37 -27.29 -60.38 -17.34 -28.66 -60.46 -17.56 -29.49 -61.74 2 0 16.67-999 ?-999 ?-999 ? O2 SO4 A 144 mALA~A 49 -17.22 -26.39 -61.33 -18.17 -26.60 -61.53 -16.01 -24.39 -60.40 -14.95 -23.79 -60.47 -16.58 -25.11 -61.64 -17.54 -24.21 -62.36 2 0 13.67-999 ?-999 ?-999 ? O2 SO4 A 144 mTYR~A 50 -16.73 -24.45 -59.28 -17.60 -24.93 -59.36 -15.03 -24.63 -57.56 -14.01 -24.03 -57.25 -16.25 -23.86 -58.04 -17.31 -23.88 -56.95 3 0 11.31-999 ?-999 ?-999 ? O2 SO4 A 144 mALA~A 51 -15.13 -25.95 -57.50 -16.02 -26.32 -57.79 -12.73 -26.50 -57.84 -11.64 -26.61 -57.28 -14.01 -26.76 -57.04 -14.36 -28.23 -57.07 2 0 13.84-999 ?-999 ?-999 ? O2 SO4 A 144 mALA~A 52 -12.86 -26.16 -59.12 -13.78 -26.27 -59.49 -11.07 -24.47 -59.20 -9.94 -24.55 -58.76 -11.72 -25.66 -59.91 -12.17 -25.25 -61.29 2 0 13.44-999 ?-999 ?-999 ? O1 SO4 A 144 mTYR~A 53 -11.80 -23.37 -59.10 -12.69 -23.42 -59.56 -10.60 -22.59 -57.10 -9.48 -22.15 -56.88 -11.34 -22.20 -58.36 -12.55 -21.34 -58.02 3 0 -9.69-999 ?-999 ?-999 ? O1 SO4 A 144s mGLY~A 54 -11.23 -23.43 -56.28 -12.14 -23.71 -56.59 -9.24 -24.52 -55.23 -8.26 -24.09 -54.62 -10.62 -23.90 -55.03-999.99-999.99-999.99 1 0 10.88-999 ?-999 ?-999 ? O3 SO4 A 144 mARG~A 55 -9.17 -25.51 -56.12 -10.05 -25.73 -56.54 -6.84 -25.24 -56.89 -5.67 -25.40 -56.56 -7.91 -26.21 -56.43 -8.11 -27.31 -57.49 2 0 13.90-999 ?-999 ?-999 ? O1 SO4 A 144 mASP~A 56 -7.26 -24.21 -57.62 -8.25 -24.18 -57.77 -6.04 -22.04 -57.17 -4.90 -21.59 -57.09 -6.33 -23.22 -58.15 -6.82 -22.73 -59.52 2 0 11.92-999 ?-999 ?-999 ? O1 SO4 A 144 mSER~A 57 -7.04 -21.56 -56.44 -7.93 -22.00 -56.58 -5.99 -20.75 -54.20 -5.26 -19.88 -53.71 -6.80 -20.45 -55.49 -8.10 -19.81 -54.95 2 0 9.06-999 ?-999 ?-999 ? O1 SO4 A 144 mGLY~A 58 -6.08 -21.98 -53.69 -6.64 -22.60 -54.25 -3.94 -22.01 -52.46 -3.51 -21.13 -51.72 -5.42 -22.38 -52.44-999.99-999.99-999.99 1 0 11.83-999 ?-999 ?-999 ? O3 SO4 A 144 mPRO~A 59 -3.15 -22.67 -53.34 -3.64 -23.32 -53.91 -1.29 -20.98 -53.27 -0.39 -20.68 -52.48 -1.70 -22.44 -53.45 -1.39 -22.92 -54.87 3 0 14.08-999 ?-999 ?-999 ? O1 SO4 A 144 mVAL~A 60 -1.95 -20.08 -53.99 -2.62 -20.46 -54.63 -2.03 -18.23 -52.38 -1.17 -17.74 -51.65 -1.69 -18.66 -53.82 -2.48 -17.82 -54.85 3 0 11.77-999 ?-999 ?-999 ? O1 SO4 A 144 mPHE~A 61 -3.28 -18.43 -51.97 -3.87 -18.86 -52.65 -2.83 -18.62 -49.51 -2.50 -17.91 -48.56 -3.73 -18.03 -50.64 -5.21 -18.38 -50.43 3 0 10.79-999 ?-999 ?-999 ? O3 SO4 A 144 mGLU~A 62 -2.40 -19.89 -49.64 -2.76 -20.35 -50.45 -0.24 -19.67 -48.52 0.19 -19.28 -47.43 -1.49 -20.52 -48.64 -1.08 -21.96 -49.00 2 0 14.45-999 ?-999 ?-999 ? O3 SO4 A 144 mARG~A 63 0.29 -19.33 -49.68 -0.26 -19.60 -50.47 1.61 -17.26 -49.19 2.61 -16.88 -48.57 1.56 -18.65 -49.80 1.88 -18.52 -51.27 2 0 15.70-999 ?-999 ?-999 ? O1 SO4 A 144 mLEU~A 64 0.55 -16.49 -49.44 -0.13 -16.92 -50.03 -0.19 -15.15 -47.46 -0.39 -14.10 -46.84 0.40 -15.14 -48.88 -0.46 -14.30 -49.81 3 0 14.16-999 ?-999 ?-999 ? O1 SO4 A 144 mGLY~A 65 -0.48 -16.35 -46.96 -0.44 -17.10 -47.63 -2.29 -16.48 -45.20 -2.62 -16.26 -44.03 -0.81 -16.54 -45.55-999.99-999.99-999.99 1 0 15.00-999 ?-999 ?-999 ? O3 SO4 A 144 mGLY.A 66 -3.15 -16.67 -46.21 -2.74 -16.66 -47.12 -4.76 -18.22 -45.36 -3.96 -19.11 -45.63 -4.57 -16.85 -45.97-999.99-999.99-999.99 1 0 11.99-999 ?-999 ?-999 ? O3 SO4 A 144 mLYS^A 67 -5.76 -18.37 -44.51 -6.25 -17.52 -44.30 -7.64 -19.67 -43.72 -8.19 -18.66 -43.31 -6.13 -19.67 -43.93 -5.38 -19.94 -42.61 2 0 13.57-999 ?-999 ?-999 ? O3 SO4 A 144 mVAL^A 68 -8.31 -20.78 -44.05 -7.75 -21.49 -44.48 -9.92 -21.35 -42.32 -9.61 -22.49 -41.97 -9.73 -20.91 -43.77 -10.44 -21.89 -44.72 3 0 13.00-999 ?-999 ?-999 ? O3 SO4 A 144 mVAL^A 69 -10.44 -20.44 -41.50 -10.76 -19.62 -41.97 -11.69 -21.50 -39.71 -11.53 -22.45 -38.96 -10.53 -20.62 -40.07 -10.73 -19.29 -39.40 3 0 15.76-999 ?-999 ?-999 ? O3 SO4 A 144 mTRP^A 70 -12.86 -21.20 -40.25 -12.81 -20.46 -40.92 -14.92 -22.11 -41.11 -14.80 -21.35 -42.07 -14.09 -21.89 -39.87 -14.90 -21.05 -38.87 3 0 16.42-999 ?-999 ?-999 ? O3 SO4 A 144 mGLN^A 71 -15.77 -23.12 -41.08 -15.80 -23.61 -40.20 -17.66 -24.46 -41.80 -17.38 -25.47 -41.15 -16.58 -23.48 -42.23 -15.67 -24.05 -43.37 2 0 15.85-999 ?-999 ?-999 ? O3 SO4 A 144 mGLY^A 72 -18.90 -24.14 -42.15 -18.98 -23.28 -42.65 -20.87 -25.35 -43.03 -20.68 -24.81 -44.13 -20.03 -25.00 -41.82-999.99-999.99-999.99 1 0 18.20-999 ?-999 ?-999 ? O3 SO4 A 144 mGLN^A 73 -21.81 -26.25 -42.80 -21.87 -26.57 -41.86 -24.06 -26.20 -43.60 -24.60 -26.35 -42.50 -22.67 -26.73 -43.84 -22.71 -28.22 -43.79 2 0 18.81-999 ?-999 ?-999 ? O1 SO4 B 143 mPHE^A 74 -24.63 -25.58 -44.63 -24.09 -25.57 -45.48 -26.95 -26.02 -44.20 -27.08 -26.99 -44.93 -25.93 -24.97 -44.51 -26.35 -24.31 -45.79 3 0 16.77-999 ?-999 ?-999 ? O1 SO4 B 143 mGLU^A 75 -27.69 -25.79 -43.12 -27.45 -24.96 -42.62 -30.13 -25.99 -42.81 -31.06 -26.51 -43.41 -28.76 -26.68 -42.71 -28.49 -27.17 -41.29 2 0 15.34-999 ?-999 ?-999 ? O1 SO4 B 143 mLEU^A 76 -30.25 -24.81 -42.22 -29.43 -24.46 -41.77 -31.43 -22.59 -42.21 -30.43 -22.02 -41.76 -31.53 -24.13 -42.24 -32.38 -24.61 -41.05 3 0 12.83-999 ?-999 ?-999 ? O1 SO4 B 143 mMETA 77 -32.47 -21.92 -42.68 -33.17 -22.48 -43.13 -33.58 -20.12 -41.47 -34.67 -19.68 -41.82 -32.53 -20.48 -42.52 -32.90 -19.86 -43.85 2 0 11.38-999 ?-999 ?-999 ? O1 SO4 B 143 mLEU^A 78 -33.26 -20.31 -40.20 -32.31 -20.60 -40.06 -34.79 -18.64 -39.04 -35.98 -18.46 -38.81 -34.23 -20.08 -39.13 -33.61 -20.51 -37.80 3 0 8.09-999 ?-999 ?-999 ? O1 SO4 B 143 mILE^A 79 -33.95 -17.63 -39.22 -32.98 -17.86 -39.22 -33.91 -15.79 -40.70 -32.71 -15.90 -40.94 -34.48 -16.28 -39.40 -34.14 -15.29 -38.26 3 0 -7.28-999 ?-999 ?-999 ? O4 SO4 B 143s mGLY.A 80 -34.80 -15.26 -41.53 -35.72 -15.18 -41.15 -35.43 -15.31 -43.94 -36.34 -16.10 -43.66 -34.45 -14.82 -42.88-999.99-999.99-999.99 1 0 10.67-999 ?-999 ?-999 ? O4 SO4 B 143 mPRO.A 81 -35.24 -14.82 -45.19 -34.47 -14.19 -45.27 -35.82 -16.60 -46.80 -34.67 -16.95 -47.04 -36.09 -15.18 -46.32 -35.67 -14.17 -47.38 3 0 14.07-999 ?-999 ?-999 ? O4 SO4 B 143 mGLN.A 82 -36.88 -17.40 -46.96 -37.76 -16.97 -46.78 -36.01 -18.91 -48.73 -35.29 -19.89 -48.96 -36.71 -18.79 -47.35 -38.05 -19.54 -47.33 2 0 15.53-999 ?-999 ?-999 ? O4 SO4 B 143 mASP.A 83 -36.19 -17.92 -49.62 -36.87 -17.24 -49.32 -33.97 -18.07 -50.71 -33.37 -18.95 -51.35 -35.47 -17.84 -50.90 -35.70 -16.48 -51.57 2 0 18.81-999 ?-999 ?-999 ? O4 SO4 B 143 mGLU.A 84 -33.36 -17.30 -49.81 -33.98 -16.64 -49.37 -31.54 -18.83 -49.06 -32.19 -19.42 -48.19 -31.92 -17.43 -49.50 -31.49 -16.45 -48.40 2 0 17.73-999 ?-999 ?-999 ? O4 SO4 B 143 mHIS.A 85 -30.47 -19.35 -49.65 -30.10 -18.81 -50.40 -28.49 -20.72 -49.73 -28.26 -20.55 -50.92 -29.92 -20.61 -49.19 -30.90 -21.78 -49.53 3 0 18.15-999 ?-999 ?-999 ? O1 SO4 B 143 mTRP.A 86 -27.52 -20.91 -48.87 -27.81 -21.13 -47.93 -25.58 -22.16 -49.44 -25.87 -23.03 -48.66 -26.16 -20.80 -49.30 -25.40 -19.96 -48.30 3 0 15.79-999 ?-999 ?-999 ? O2 SO4 A 144 mASP.A 87 -24.79 -22.36 -50.49 -24.64 -21.56 -51.06 -22.83 -23.74 -50.06 -22.34 -24.82 -49.81 -24.19 -23.66 -50.76 -24.08 -23.89 -52.28 2 0 15.54-999 ?-999 ?-999 ? O2 SO4 A 144 mHIS^A 88 -22.22 -22.61 -49.73 -22.71 -21.79 -50.04 -20.85 -21.46 -47.97 -21.10 -20.31 -48.29 -20.94 -22.59 -48.98 -19.77 -22.44 -49.93 3 0 13.19-999 ?-999 ?-999 ? O3 SO4 A 144 mVAL^A 89 -20.48 -21.78 -46.76 -20.32 -22.76 -46.60 -18.94 -20.96 -45.12 -18.63 -22.04 -44.61 -20.31 -20.77 -45.75 -21.40 -20.91 -44.69 3 0 13.26-999 ?-999 ?-999 ? O3 SO4 A 144 mPHE^A 90 -18.12 -19.92 -45.13 -18.45 -19.11 -45.61 -16.16 -18.71 -44.19 -16.49 -17.69 -44.78 -16.83 -20.04 -44.49 -15.91 -20.91 -45.34 3 0 12.16-999 ?-999 ?-999 ? O3 SO4 A 144 mILE^A 91 -15.23 -18.73 -43.24 -15.09 -19.62 -42.82 -13.01 -17.76 -43.15 -12.40 -18.61 -42.50 -14.48 -17.54 -42.89 -14.65 -17.17 -41.41 3 0 11.84-999 ?-999 ?-999 ? O3 SO4 A 144 mALA^A 92 -12.45 -16.98 -44.08 -13.09 -16.38 -44.54 -10.38 -15.91 -43.64 -10.93 -14.85 -43.54 -11.03 -17.01 -44.40 -10.83 -16.77 -45.85 2 0 10.30-999 ?-999 ?-999 ? O3 SO4 A 144 mGLU^A 93 -9.18 -16.17 -43.13 -8.86 -17.10 -43.28 -7.22 -14.76 -43.21 -6.56 -15.60 -43.77 -8.42 -15.17 -42.40 -7.95 -15.73 -41.06 2 0 12.42-999 ?-999 ?-999 ? O3 SO4 A 144 mTYR^A 94 -6.94 -13.47 -43.29 -7.63 -12.87 -42.88 -5.03 -12.13 -42.90 -5.68 -11.50 -42.09 -5.73 -12.99 -43.91 -6.04 -12.20 -45.15 3 0 12.26-999 ?-999 ?-999 ? O3 SO4 A 144 mPRO.A 95 -3.68 -12.12 -42.91 -3.24 -12.66 -43.62 -2.98 -9.89 -42.20 -2.62 -9.15 -41.34 -2.96 -11.36 -41.92 -1.54 -11.87 -42.08 3 0 15.64-999 ?-999 ?-999 ? O3 SO4 A 144 mSER~A 96 -3.37 -9.44 -43.38 -3.65 -10.15 -44.03 -4.20 -7.69 -44.86 -4.33 -8.52 -45.76 -3.37 -8.01 -43.65 -1.95 -7.53 -43.88 2 0 12.72-999 ?-999 ?-999 ? O3 SO4 A 143 mVAL~A 97 -4.74 -6.48 -44.91 -4.58 -5.89 -44.11 -4.58 -6.17 -47.26 -5.02 -6.44 -48.36 -5.51 -6.08 -46.07 -6.02 -4.65 -45.97 3 0 10.66-999 ?-999 ?-999 ? O3 SO4 A 143 mALA~A 98 -3.29 -5.95 -47.02 -3.08 -5.78 -46.05 -2.03 -7.35 -48.59 -1.82 -7.52 -49.78 -2.28 -5.96 -48.06 -1.01 -5.38 -47.55 2 0 8.02-999 ?-999 ?-999 ? O3 SO4 A 143 mALA~A 99 -2.04 -8.34 -47.72 -2.12 -8.05 -46.76 -3.05 -10.06 -49.10 -2.84 -10.64 -50.14 -1.93 -9.72 -48.15 -1.98 -10.63 -46.99 2 0 10.99-999 ?-999 ?-999 ? O3 SO4 A 143 mPHE~A 100 -4.26 -9.69 -48.72 -4.29 -9.23 -47.83 -5.32 -9.30 -50.92 -5.61 -9.93 -51.91 -5.42 -9.94 -49.55 -6.67 -9.42 -48.87 3 0 9.27-999 ?-999 ?-999 ? O3 SO4 A 144 mVAL~A 101 -4.94 -8.03 -50.97 -4.73 -7.61 -50.09 -3.84 -8.02 -53.16 -4.10 -8.29 -54.32 -4.85 -7.33 -52.26 -4.45 -5.86 -52.10 3 0 8.74-999 ?-999 ?-999 ? O3 SO4 A 143 mGLU~A 102 -2.68 -8.32 -52.59 -2.63 -8.08 -51.62 -2.02 -10.28 -53.97 -1.51 -10.65 -55.03 -1.61 -8.95 -53.33 -0.36 -9.10 -52.45 2 0 8.31-999 ?-999 ?-999 ? O2 SO4 A 143 mMETA 103 -2.95 -10.99 -53.33 -3.16 -10.64 -52.42 -4.43 -11.84 -55.12 -4.30 -12.48 -56.15 -3.58 -12.18 -53.91 -4.48 -12.86 -52.88 2 0 8.41-999 ?-999 ?-999 ? O1 SO4 A 144 mILE~A 104 -5.32 -10.86 -55.01 -5.32 -10.41 -54.11 -5.45 -10.11 -57.38 -6.02 -10.10 -58.45 -6.20 -10.49 -56.12 -7.05 -9.25 -55.81 3 0 6.04-999 ?-999 ?-999 ? O1 SO4 A 144 mARG~A 105 -4.18 -9.76 -57.23 -3.82 -9.84 -56.30 -2.54 -10.40 -58.93 -2.02 -10.24 -60.01 -3.38 -9.31 -58.35 -2.47 -8.20 -57.88 2 0 -9.44-999 ?-999 ?-999 ? O1 SO4 A 144s mASP~A 106 -2.41 -11.52 -58.23 -2.92 -11.54 -57.37 -2.13 -13.20 -59.99 -3.29 -13.59 -60.03 -1.59 -12.60 -58.70 -1.52 -13.69 -57.64 2 0 10.57-999 ?-999 ?-999 ? O1 SO4 A 144 mPRO~A 107 -1.30 -13.27 -61.05 -0.45 -12.76 -60.93 -2.36 -15.29 -62.08 -3.39 -15.46 -62.72 -1.56 -14.02 -62.27 -0.15 -14.39 -62.74 3 0 12.12-999 ?-999 ?-999 ? O1 SO4 A 144 mVAL~A 108 -1.88 -16.17 -61.21 -1.06 -15.89 -60.71 -3.90 -17.21 -60.49 -4.83 -17.81 -60.99 -2.52 -17.45 -61.03 -1.78 -18.38 -60.07 3 0 11.55-999 ?-999 ?-999 ? O1 SO4 A 144 mTYR~A 109 -4.05 -16.35 -59.48 -3.20 -15.92 -59.15 -6.22 -15.54 -60.06 -7.25 -16.11 -60.38 -5.38 -16.08 -58.95 -5.39 -15.08 -57.79 3 0 -7.80-999 ?-999 ?-999 ? O1 SO4 A 144s mARG~A 110 -5.76 -14.44 -60.66 -4.88 -14.14 -60.31 -7.11 -14.74 -62.75 -8.26 -14.58 -63.12 -6.51 -13.77 -61.72 -5.64 -12.69 -62.42 2 0 7.96-999 ?-999 ?-999 ? O1 SO4 A 144 mGLU~A 111 -6.35 -15.75 -63.19 -5.41 -15.74 -62.85 -7.91 -17.71 -63.40 -8.94 -18.03 -63.96 -6.89 -16.79 -64.09 -5.78 -17.61 -64.76 2 0 10.38-999 ?-999 ?-999 ? O1 SO4 A 144 mALA~A 112 -7.64 -18.12 -62.17 -6.78 -17.76 -61.80 -9.84 -18.42 -60.98 -10.74 -19.14 -60.58 -8.53 -19.02 -61.45 -7.81 -19.57 -60.27 2 0 8.96-999 ?-999 ?-999 ? O1 SO4 A 144 mVAL~A 113 -9.96 -17.10 -60.94 -9.15 -16.59 -61.21 -12.21 -16.62 -61.68 -13.41 -16.60 -61.48 -11.23 -16.51 -60.53 -11.07 -15.05 -60.12 3 0 6.00-999 ?-999 ?-999 ? O1 SO4 A 144 mLYS~A 114 -11.69 -16.75 -62.90 -10.69 -16.67 -62.94 -13.49 -18.15 -63.78 -14.67 -18.10 -64.11 -12.54 -16.98 -64.06 -11.68 -17.23 -65.30 2 0 9.26-999 ?-999 ?-999 ? O1 SO4 A 144 mHIS~A 115 -12.98 -19.18 -63.12 -12.00 -19.11 -62.93 -14.90 -19.88 -61.74 -16.06 -20.20 -61.93 -13.81 -20.31 -62.71 -12.95 -21.42 -62.08 3 0 10.05-999 ?-999 ?-999 ? O2 SO4 A 144 mARG~A 116 -14.53 -19.17 -60.69 -13.55 -19.00 -60.63 -16.52 -17.81 -60.42 -17.71 -17.93 -60.16 -15.51 -18.69 -59.72 -14.83 -17.90 -58.59 2 0 -7.05-999 ?-999 ?-999 ? O2 SO4 A 144s mGLN~A 117 -16.05 -16.94 -61.30 -15.06 -16.96 -61.42 -18.06 -16.81 -62.72 -19.21 -16.35 -62.80 -16.94 -16.03 -62.01 -16.15 -15.14 -62.99 2 0 7.45-999 ?-999 ?-999 ? O2 SO4 A 144 mALA~A 118 -17.70 -18.00 -63.20 -16.75 -18.23 -63.01 -19.50 -19.80 -63.06 -20.50 -20.31 -63.54 -18.62 -18.87 -63.93 -17.82 -19.69 -64.92 2 0 10.98-999 ?-999 ?-999 ? O2 SO4 A 144 mALA~A 119 -19.14 -20.02 -61.80 -18.36 -19.47 -61.50 -20.86 -20.34 -60.05 -21.81 -21.00 -59.66 -19.83 -20.98 -60.94 -18.82 -21.72 -60.09 2 0 11.08-999 ?-999 ?-999 ? O2 SO4 A 144 mVAL^A 120 -20.68 -19.08 -59.69 -19.92 -18.63 -60.16 -22.81 -17.83 -59.26 -22.74 -17.01 -60.19 -21.53 -18.44 -58.68 -20.79 -17.31 -57.94 3 0 9.65-999 ?-999 ?-999 ? O2 SO4 A 144 mGLU^A 121 -23.96 -18.23 -58.70 -23.85 -19.02 -58.09 -25.39 -16.33 -58.10 -25.89 -15.30 -58.57 -25.25 -17.58 -58.97 -26.47 -18.51 -58.76 2 0 12.47-999 ?-999 ?-999 ? O2 SO4 A 144 mASP^A 122 -24.93 -16.39 -56.85 -24.58 -17.28 -56.58 -24.09 -15.43 -54.80 -24.00 -16.55 -54.33 -24.96 -15.21 -55.99 -26.38 -14.95 -55.49 2 0 11.09-999 ?-999 ?-999 ? O2 SO4 A 144 mSER^A 123 -23.49 -14.35 -54.29 -23.71 -13.49 -54.75 -22.64 -13.27 -52.22 -23.18 -12.24 -52.56 -22.60 -14.46 -53.14 -21.14 -14.67 -53.60 2 0 9.04-999 ?-999 ?-999 ? O2 SO4 A 144 mARG^A 124 -22.07 -13.45 -51.03 -21.92 -14.41 -50.80 -20.30 -12.55 -49.59 -19.86 -13.68 -49.31 -21.71 -12.35 -50.13 -22.66 -12.26 -48.95 2 0 9.53-999 ?-999 ?-999 ? O2 SO4 A 144 mLEU^A 125 -19.59 -11.44 -49.43 -20.07 -10.60 -49.67 -18.06 -10.25 -48.04 -17.98 -9.13 -48.51 -18.23 -11.47 -48.94 -17.25 -11.47 -50.12 3 0 7.48-999 ?-999 ?-999 ? O3 SO4 A 144 mILE^A 126 -18.05 -10.49 -46.74 -18.03 -11.46 -46.50 -16.73 -9.32 -45.11 -16.17 -10.35 -44.72 -18.07 -9.40 -45.77 -19.09 -9.66 -44.66 3 0 10.35-999 ?-999 ?-999 ? O3 SO4 A 144 mARG^A 127 -16.21 -8.12 -44.94 -16.76 -7.37 -45.32 -15.17 -7.65 -42.79 -15.86 -6.70 -42.47 -14.94 -7.94 -44.27 -14.15 -6.80 -44.90 2 0 11.17-999 ?-999 ?-999 ? O3 SO4 A 144 mLEU^A 128 -14.55 -8.44 -41.91 -13.94 -9.11 -42.32 -13.44 -8.17 -39.68 -12.48 -8.87 -39.98 -14.75 -8.31 -40.47 -15.49 -9.56 -39.99 3 0 14.40-999 ?-999 ?-999 ? O3 SO4 A 144 mLYS^A 129 -13.38 -7.28 -38.68 -14.19 -6.69 -38.63 -12.54 -8.09 -36.58 -13.29 -7.72 -35.74 -12.23 -7.19 -37.76 -11.97 -5.76 -37.24 2 0 17.23-999 ?-999 ?-999 ? O3 SO4 A 144 mPRO^A 130 -11.95 -9.28 -36.51 -11.27 -9.44 -37.22 -12.11 -9.70 -34.06 -11.22 -8.91 -33.83 -12.29 -10.24 -35.46 -11.27 -11.33 -35.66 3 0 18.65-999 ?-999 ?-999 ? O3 SO4 A 144 mLEU.A 131 -12.95 -10.17 -33.14 -13.57 -10.87 -33.49 -12.79 -10.87 -30.78 -12.84 -12.04 -31.19 -12.94 -9.69 -31.76 -14.25 -8.95 -31.48 3 0 21.01-999 ?-999 ?-999 ? O3 SO4 B 143 mLYS.A 132 -12.59 -10.56 -29.50 -12.48 -9.58 -29.33 -13.99 -12.09 -28.19 -14.87 -11.29 -27.94 -12.56 -11.58 -28.43 -11.98 -11.02 -27.12 2 0 21.15-999 ?-999 ?-999 ? O3 SO4 B 143 mPRO.A 133 -14.23 -13.42 -28.30 -13.46 -13.93 -28.67 -16.15 -13.60 -26.51 -15.44 -13.52 -25.49 -15.55 -14.02 -27.89 -15.26 -15.55 -27.91 3 0 18.06-999 ?-999 ?-999 ? O3 SO4 B 143 mTHR.B 2 -40.66 -5.52 -44.90 -41.41 -4.94 -44.59 -38.33 -6.41 -44.38 -37.20 -6.03 -44.74 -39.53 -6.40 -45.37 -39.07 -6.01 -46.82 2 0 16.35-999 ?-999 ?-999 ? O4 SO4 B 143 mGLY.B 3 -38.60 -6.85 -43.15 -39.56 -7.07 -43.01 -37.88 -8.25 -41.33 -39.00 -8.45 -40.91 -37.57 -7.00 -42.12-999.99-999.99-999.99 1 0 13.05-999 ?-999 ?-999 ? O4 SO4 B 143 mHIS.B 4 -36.88 -9.09 -41.14 -35.99 -8.73 -41.44 -36.51 -10.37 -39.13 -35.31 -10.31 -38.93 -37.04 -10.41 -40.54 -36.24 -11.44 -41.32 3 0 9.74-999 ?-999 ?-999 ? O4 SO4 B 143 mILE.B 5 -37.40 -10.44 -38.16 -38.34 -10.59 -38.46 -36.99 -11.62 -36.03 -36.09 -11.88 -35.24 -36.99 -10.30 -36.78 -37.94 -9.38 -36.02 3 0 6.90-999 ?-999 ?-999 ? O4 SO4 B 143 mASP.B 6 -38.04 -12.41 -36.25 -38.66 -12.07 -36.96 -38.64 -14.76 -36.53 -39.12 -14.46 -37.61 -38.26 -13.66 -35.53 -39.35 -13.45 -34.47 2 0 4.59-999 ?-999 ?-999 ? O4 SO4 B 143 mPRO.B 7 -38.43 -16.05 -36.19 -38.11 -16.17 -35.26 -40.11 -17.54 -37.31 -40.92 -17.16 -36.48 -38.66 -17.17 -37.13 -37.97 -18.32 -36.42 3 0 6.09-999 ?-999 ?-999 ? O4 SO4 B 143 mTHR~B 8 -40.43 -18.31 -38.35 -39.65 -18.54 -38.94 -42.15 -20.01 -37.74 -41.32 -20.87 -37.52 -41.80 -18.78 -38.57 -42.12 -19.17 -40.06 2 0 9.58-999 ?-999 ?-999 ? O4 SO4 B 143 mLYS~B 9 -43.40 -20.09 -37.31 -43.92 -19.24 -37.40 -43.55 -22.54 -37.58 -43.04 -23.54 -37.05 -43.97 -21.31 -36.75 -45.50 -21.18 -36.72 2 0 11.32-999 ?-999 ?-999 ? O4 SO4 B 143 mGLU~B 10 -43.75 -22.42 -38.90 -44.03 -21.50 -39.16 -42.13 -23.90 -39.95 -41.80 -25.08 -39.95 -43.58 -23.51 -39.87 -44.09 -23.07 -41.26 2 0 13.80-999 ?-999 ?-999 ? O4 SO4 B 143 mVAL~B 11 -41.25 -22.91 -40.03 -41.66 -22.00 -39.95 -39.16 -23.63 -38.94 -38.13 -24.28 -38.95 -39.82 -23.15 -40.22 -39.11 -21.87 -40.68 3 0 11.98-999 ?-999 ?-999 ? O4 SO4 B 143 mPHE~B 12 -39.73 -23.28 -37.81 -40.58 -22.75 -37.88 -39.35 -25.15 -36.40 -38.52 -25.82 -35.83 -39.12 -23.67 -36.58 -39.68 -22.84 -35.43 3 0 10.09-999 ?-999 ?-999 ? O4 SO4 B 143 mALA~B 13 -40.47 -25.66 -36.89 -41.11 -25.00 -37.27 -39.61 -27.76 -37.66 -38.95 -28.67 -37.16 -40.70 -27.10 -36.86 -42.02 -27.46 -37.43 2 0 13.57-999 ?-999 ?-999 ? O1 SO4 B 143 mGLN~B 14 -39.38 -27.32 -38.89 -39.97 -26.57 -39.18 -37.00 -28.00 -38.96 -36.21 -28.90 -39.20 -38.33 -27.92 -39.71 -38.13 -27.11 -40.99 2 0 14.47-999 ?-999 ?-999 ? O1 SO4 B 143 mPHE~B 15 -36.77 -27.05 -38.06 -37.48 -26.35 -38.03 -35.64 -28.17 -36.21 -34.71 -28.95 -36.15 -35.60 -27.03 -37.21 -35.53 -25.69 -36.47 3 0 11.69-999 ?-999 ?-999 ? O1 SO4 B 143 mARG~B 16 -36.71 -28.27 -35.43 -37.40 -27.56 -35.58 -36.86 -30.70 -35.11 -36.39 -31.70 -34.57 -36.82 -29.34 -34.44 -38.07 -29.14 -33.58 2 0 13.14-999 ?-999 ?-999 ? O1 SO4 B 143 mALA~B 17 -37.44 -30.73 -36.31 -37.79 -29.84 -36.59 -36.20 -32.56 -37.38 -36.11 -33.77 -37.51 -37.54 -31.93 -37.13 -38.17 -31.60 -38.47 2 0 16.24-999 ?-999 ?-999 ? O3 SO4 C 143 mASN~B 18 -35.16 -31.75 -37.47 -35.30 -30.82 -37.12 -33.06 -32.97 -37.04 -32.65 -34.08 -37.35 -33.93 -32.24 -38.03 -33.15 -31.15 -38.74 2 0 16.52-999 ?-999 ?-999 ? O1 SO4 B 143 mASP~B 19 -32.75 -32.36 -35.91 -33.03 -31.40 -35.91 -30.97 -34.15 -34.97 -30.89 -35.08 -34.16 -32.06 -33.04 -34.77 -33.12 -33.55 -33.77 2 0 16.39-999 ?-999 ?-999 ? O1 SO4 B 143 mARG.B 20 -30.13 -34.06 -36.01 -30.39 -33.40 -36.71 -28.27 -34.72 -34.74 -28.39 -33.66 -34.16 -28.93 -34.90 -36.06 -27.91 -34.49 -37.15 2 0 18.93-999 ?-999 ?-999 ? O1 SO4 B 143 mGLU.B 21 -27.56 -35.72 -34.28 -27.63 -36.58 -34.80 -25.47 -34.88 -33.57 -24.82 -35.42 -34.44 -26.73 -35.54 -33.08 -26.41 -36.88 -32.41 2 0 19.72-999 ?-999 ?-999 ? O1 SO4 B 143 mGLY.B 22 -25.17 -33.69 -33.08 -25.88 -33.30 -32.49 -24.00 -31.79 -32.60 -24.90 -31.66 -31.81 -23.91 -33.04 -33.41-999.99-999.99-999.99 1 0 18.66-999 ?-999 ?-999 ? O1 SO4 B 143 mPRO.B 23 -23.08 -30.87 -32.77 -22.25 -31.13 -33.26 -23.87 -28.73 -33.38 -23.90 -29.18 -34.50 -23.34 -29.57 -32.24 -21.97 -29.11 -31.81 3 0 16.03-999 ?-999 ?-999 ? O1 SO4 B 143 mILE^B 24 -24.26 -27.50 -33.11 -24.18 -27.23 -32.15 -24.15 -25.24 -34.01 -23.75 -24.79 -32.94 -24.77 -26.62 -34.14 -26.32 -26.55 -34.15 3 0 13.07-999 ?-999 ?-999 ? O1 SO4 B 143 mHIS^B 25 -24.05 -24.59 -35.16 -24.41 -25.09 -35.95 -24.51 -22.35 -35.85 -25.02 -22.52 -36.99 -23.48 -23.30 -35.27 -22.25 -23.34 -36.14 3 0 12.16-999 ?-999 ?-999 ? O1 SO4 B 143 mMETB 26 -24.79 -21.34 -35.03 -24.25 -21.32 -34.19 -25.07 -19.11 -35.82 -24.51 -18.35 -35.02 -25.77 -20.36 -35.32 -26.57 -20.10 -34.03 2 0 8.96-999 ?-999 ?-999 ? O1 SO4 B 143 mLEU^B 27 -25.08 -18.90 -37.13 -25.45 -19.65 -37.67 -25.63 -16.60 -37.56 -26.72 -16.76 -38.10 -24.56 -17.65 -37.70 -24.14 -17.76 -39.18 3 0 10.58-999 ?-999 ?-999 ? O1 SO4 B 143 mASN^B 28 -25.28 -15.54 -36.87 -24.31 -15.52 -36.62 -25.82 -13.20 -37.16 -24.72 -12.70 -36.93 -26.20 -14.49 -36.49 -26.13 -14.30 -34.98 2 0 8.88-999 ?-999 ?-999 ? O1 SO4 B 143 mLEU^B 29 -26.68 -12.65 -37.99 -27.51 -13.19 -38.16 -27.47 -10.34 -38.21 -28.55 -10.33 -38.79 -26.40 -11.36 -38.60 -26.30 -11.48 -40.12 3 0 10.85-999 ?-999 ?-999 ? O3 SO4 B 143 mVAL^B 30 -27.16 -9.48 -37.24 -26.21 -9.52 -36.93 -27.92 -7.13 -37.15 -26.81 -6.63 -37.13 -28.16 -8.56 -36.68 -28.19 -8.60 -35.16 3 0 9.85-999 ?-999 ?-999 ? O3 SO4 B 143 mARG^B 31 -28.98 -6.48 -37.60 -29.79 -7.05 -37.71 -29.92 -4.28 -37.05 -31.12 -4.30 -37.30 -28.95 -5.07 -37.92 -29.33 -4.86 -39.37 2 0 12.65-999 ?-999 ?-999 ? O3 SO4 B 143 mLEU^B 32 -29.40 -3.58 -36.06 -28.40 -3.53 -36.05 -30.93 -1.72 -35.67 -30.37 -1.10 -36.56 -30.25 -2.93 -35.07 -29.42 -2.48 -33.89 3 0 12.82-999 ?-999 ?-999 ? O3 SO4 B 143 mARG.B 33 -32.12 -1.40 -35.17 -32.50 -2.06 -34.53 -32.35 0.92 -34.60 -31.84 0.61 -33.53 -32.80 -0.17 -35.56 -34.33 -0.34 -35.58 2 0 15.22-999 ?-999 ?-999 ? O3 SO4 B 143 mPRO.B 34 -32.50 2.20 -34.99 -32.97 2.33 -35.87 -32.89 3.67 -33.01 -32.39 3.98 -31.92 -31.99 3.29 -34.17 -31.99 4.47 -35.13 3 0 18.30-999 ?-999 ?-999 ? O3 SO4 B 143 mARG.B 35 -34.19 3.65 -33.24 -34.44 3.44 -34.19 -35.77 2.55 -31.91 -36.42 1.97 -32.76 -35.17 3.91 -32.20 -36.25 4.90 -32.64 2 0 18.71-999 ?-999 ?-999 ? O3 SO4 B 143 mALA.B 36 -35.55 2.05 -30.70 -34.93 2.60 -30.14 -37.70 0.90 -30.30 -38.26 1.97 -30.21 -36.16 0.81 -30.25 -35.69 0.51 -28.85 2 0 15.76-999 ?-999 ?-999 ? O3 SO4 B 143 mALA.B 37 -38.37 -0.25 -30.44 -37.79 -1.06 -30.34 -40.62 -0.97 -29.59 -41.48 -1.81 -29.86 -39.81 -0.30 -30.70 -40.06 -1.01 -32.03 2 0 15.69-999 ?-999 ?-999 ? O4 SO4 B 143 mTYR.B 38 -40.34 -0.60 -28.35 -39.60 0.05 -28.26 -42.53 -0.57 -27.32 -42.70 0.67 -27.42 -41.10 -1.14 -27.23 -40.45 -0.70 -25.90 3 0 16.04-999 ?-999 ?-999 ? O3 SO4 B 143 mPRO.B 39 -43.57 -1.45 -27.30 -43.42 -2.35 -27.69 -44.39 -0.34 -25.36 -43.25 -0.58 -25.01 -44.84 -0.97 -26.69 -45.63 -2.27 -26.46 3 0 18.00-999 ?-999 ?-999 ? O4 SO4 B 143 mASP.B 40 -45.18 0.41 -24.60 -46.15 0.41 -24.85 -43.59 2.25 -24.00 -43.89 2.98 -24.96 -44.55 1.17 -23.46 -43.78 0.22 -22.46 2 0 20.76-999 ?-999 ?-999 ? O4 SO4 B 143 mGLU.B 43 -39.03 4.59 -25.20 -39.69 3.84 -25.08 -36.54 5.30 -25.54 -35.72 6.19 -25.75 -38.06 5.68 -25.37 -38.22 6.73 -24.25 2 0 21.63-999 ?-999 ?-999 ? O3 SO4 B 143 mTHR.B 44 -36.14 4.03 -25.48 -36.88 3.37 -25.36 -34.11 3.66 -27.04 -34.87 3.77 -28.00 -34.68 3.68 -25.59 -34.36 2.30 -24.96 2 0 19.17-999 ?-999 ?-999 ? O3 SO4 B 143 mTHR~B 45 -32.78 3.50 -27.18 -32.28 3.52 -26.32 -32.08 1.83 -28.80 -32.28 1.01 -27.92 -32.15 3.30 -28.50 -30.70 3.81 -28.61 2 0 18.18-999 ?-999 ?-999 ? O3 SO4 B 143 mGLY~B 46 -31.78 1.51 -30.05 -31.60 2.28 -30.65 -30.63 -0.63 -29.75 -30.86 -1.70 -29.22 -31.72 0.12 -30.45-999.99-999.99-999.99 1 0 14.89-999 ?-999 ?-999 ? O3 SO4 B 143 mALA~B 47 -29.43 -0.05 -29.73 -29.41 0.87 -30.12 -28.38 -0.95 -27.67 -27.83 -1.91 -27.16 -28.27 -0.74 -29.18 -27.01 0.02 -29.50 2 0 14.94-999 ?-999 ?-999 ? O3 SO4 B 143 mGLU~B 48 -29.08 -0.06 -26.97 -29.39 0.73 -27.50 -30.30 -1.46 -25.41 -30.07 -2.37 -24.63 -29.35 -0.27 -25.54 -29.92 1.00 -24.88 2 0 15.90-999 ?-999 ?-999 ? O3 SO4 B 143 mALA~B 49 -31.35 -1.45 -26.23 -31.38 -0.67 -26.85 -31.76 -3.90 -26.51 -32.15 -4.89 -25.90 -32.35 -2.52 -26.22 -33.46 -2.20 -27.19 2 0 13.09-999 ?-999 ?-999 ? O3 SO4 B 143 mTYR~B 50 -30.81 -3.97 -27.44 -30.61 -3.11 -27.91 -29.31 -5.65 -26.54 -29.39 -6.78 -26.09 -30.15 -5.23 -27.73 -29.25 -5.12 -28.95 3 0 10.47-999 ?-999 ?-999 ? O3 SO4 B 143 mALA~B 51 -28.50 -4.74 -26.02 -28.52 -3.85 -26.47 -28.47 -5.65 -23.70 -27.97 -6.51 -23.00 -27.66 -5.07 -24.87 -26.86 -3.86 -24.42 2 0 12.71-999 ?-999 ?-999 ? O3 SO4 B 143 mALA~B 52 -29.70 -5.17 -23.51 -29.93 -4.37 -24.08 -30.74 -7.26 -22.83 -30.31 -8.07 -22.04 -30.63 -5.77 -22.55 -31.99 -5.14 -22.65 2 0 12.54-999 ?-999 ?-999 ? O3 SO4 B 143 mTYR~B 53 -31.29 -7.62 -23.98 -31.64 -6.85 -24.51 -30.11 -9.77 -24.06 -30.18 -10.84 -23.46 -31.36 -9.01 -24.41 -31.58 -9.05 -25.91 3 0 -8.88-999 ?-999 ?-999 ? O3 SO4 B 143s mGLY~B 54 -28.96 -9.23 -24.43 -29.06 -8.36 -24.92 -27.45 -10.14 -22.65 -27.16 -11.27 -22.25 -27.67 -9.86 -24.13-999.99-999.99-999.99 1 0 10.09-999 ?-999 ?-999 ? O3 SO4 B 143 mARG~B 55 -27.61 -9.10 -21.83 -27.85 -8.24 -22.29 -28.40 -10.30 -19.85 -28.04 -11.02 -18.93 -27.45 -9.23 -20.39 -27.68 -7.89 -19.67 2 0 13.26-999 ?-999 ?-999 ? O3 SO4 B 143 mASP~B 56 -29.58 -10.41 -20.43 -29.72 -9.80 -21.21 -30.45 -12.76 -20.58 -30.63 -13.76 -19.90 -30.58 -11.36 -19.95 -31.99 -10.80 -20.20 2 0 11.81-999 ?-999 ?-999 ? O3 SO4 B 143 mSER~B 57 -30.14 -12.84 -21.87 -30.00 -11.96 -22.32 -28.84 -14.96 -21.94 -29.05 -16.09 -21.49 -30.01 -14.14 -22.53 -29.87 -14.00 -24.06 2 0 9.07-999 ?-999 ?-999 ? O3 SO4 B 143 mGLY~B 58 -27.64 -14.38 -21.91 -27.65 -13.43 -22.23 -26.52 -16.17 -20.40 -26.15 -17.33 -20.65 -26.42 -15.09 -21.47-999.99-999.99-999.99 1 0 11.75-999 ?-999 ?-999 ? O3 SO4 B 143 mPRO~B 59 -27.05 -15.82 -19.21 -27.33 -14.87 -19.17 -27.91 -18.03 -18.46 -27.43 -19.11 -18.13 -27.21 -16.74 -18.06 -28.09 -15.93 -17.12 3 0 14.42-999 ?-999 ?-999 ? O3 SO4 B 143 mVAL~B 60 -29.02 -17.92 -19.17 -29.35 -16.98 -19.30 -28.76 -19.85 -20.70 -28.42 -21.01 -20.49 -29.69 -19.09 -19.72 -31.00 -18.69 -20.41 3 0 12.01-999 ?-999 ?-999 ? O2 SO4 B 143 mPHE~B 61 -28.33 -19.18 -21.76 -28.64 -18.23 -21.81 -26.24 -20.48 -22.10 -25.89 -21.59 -22.48 -27.48 -19.82 -22.75 -27.09 -18.84 -23.88 3 0 11.04-999 ?-999 ?-999 ? O1 SO4 B 143 mGLU~B 62 -25.60 -19.82 -21.13 -26.00 -18.92 -20.92 -24.79 -21.72 -19.86 -24.08 -22.72 -20.03 -24.41 -20.39 -20.44 -23.85 -19.51 -19.31 2 0 14.73-999 ?-999 ?-999 ? O1 SO4 B 143 mARG~B 63 -25.93 -21.72 -19.19 -26.44 -20.86 -19.26 -26.73 -24.10 -19.26 -26.43 -25.22 -18.87 -26.41 -22.86 -18.43 -27.67 -22.43 -17.71 2 0 15.88-999 ?-999 ?-999 ? O2 SO4 B 143 mLEU~B 64 -27.39 -23.89 -20.40 -27.63 -22.93 -20.55 -26.54 -25.28 -22.28 -26.65 -26.14 -23.16 -27.71 -24.96 -21.32 -28.96 -24.60 -22.11 3 0 14.23-999 ?-999 ?-999 ? O1 SO4 B 143 mGLY~B 65 -25.42 -24.56 -22.11 -25.53 -23.78 -21.50 -23.93 -24.25 -24.11 -23.11 -24.76 -24.89 -24.17 -24.90 -22.77-999.99-999.99-999.99 1 0 15.01-999 ?-999 ?-999 ? O1 SO4 B 143 mGLY.B 66 -24.65 -23.17 -24.40 -25.40 -22.98 -23.77 -23.05 -21.59 -25.26 -22.75 -21.31 -24.10 -24.34 -22.33 -25.56-999.99-999.99-999.99 1 0 12.08-999 ?-999 ?-999 ? O1 SO4 B 143 mLYS^B 67 -22.27 -21.31 -26.31 -22.61 -21.70 -27.16 -20.89 -19.73 -27.49 -21.22 -20.25 -28.56 -21.03 -20.51 -26.19 -19.78 -21.38 -25.92 2 0 13.87-999 ?-999 ?-999 ? O1 SO4 B 143 mVAL^B 68 -20.48 -18.46 -27.40 -20.40 -18.11 -26.47 -18.76 -17.95 -29.00 -17.83 -17.55 -28.30 -20.19 -17.67 -28.60 -20.40 -16.17 -28.41 3 0 13.45-999 ?-999 ?-999 ? O1 SO4 B 143 mVAL^B 69 -18.62 -18.64 -30.13 -19.48 -18.78 -30.62 -16.54 -18.08 -31.30 -15.37 -17.90 -31.00 -17.36 -19.16 -30.62 -17.61 -20.24 -31.64 3 0 16.08-999 ?-999 ?-999 ? O1 SO4 B 143 mTRP^B 70 -17.17 -17.34 -32.21 -18.14 -17.56 -32.30 -17.39 -15.12 -33.15 -18.61 -15.21 -33.04 -16.49 -16.33 -33.00 -16.14 -16.89 -34.38 3 0 16.83-999 ?-999 ?-999 ? O1 SO4 B 143 mGLN^B 71 -16.77 -13.98 -33.40 -15.78 -14.05 -33.53 -16.55 -11.66 -34.05 -15.42 -11.49 -33.58 -17.50 -12.73 -33.49 -18.10 -12.35 -32.11 2 0 16.16-999 ?-999 ?-999 ? O3 SO4 B 143 mGLY^B 72 -17.02 -10.98 -35.09 -17.93 -11.27 -35.39 -17.06 -8.62 -35.83 -18.26 -8.57 -35.56 -16.27 -9.90 -35.71-999.99-999.99-999.99 1 0 18.35-999 ?-999 ?-999 ? O3 SO4 B 143 mGLN^B 73 -16.36 -7.59 -36.25 -15.40 -7.79 -36.46 -17.04 -5.94 -37.86 -16.07 -6.01 -38.60 -16.92 -6.28 -36.40 -16.02 -5.27 -35.74 2 0 19.23-999 ?-999 ?-999 ? O3 SO4 B 143 mPHE^B 74 -18.24 -5.55 -38.27 -18.94 -5.50 -37.56 -17.61 -4.11 -40.09 -17.62 -3.05 -39.47 -18.49 -5.25 -39.65 -19.93 -4.85 -39.87 3 0 17.16-999 ?-999 ?-999 ? O4 SO4 A 144 mGLU^B 75 -16.86 -4.33 -41.17 -16.94 -5.26 -41.53 -16.49 -2.95 -43.15 -16.66 -1.78 -43.45 -16.01 -3.32 -41.76 -14.56 -3.82 -41.80 2 0 15.51-999 ?-999 ?-999 ? O4 SO4 A 144 mLEU^B 76 -16.70 -3.94 -44.01 -16.55 -4.85 -43.64 -17.96 -4.76 -46.01 -17.92 -5.93 -45.60 -17.11 -3.66 -45.39 -15.88 -3.41 -46.26 3 0 12.72-999 ?-999 ?-999 ? O4 SO4 A 144 mMETB 77 -18.74 -4.39 -47.03 -18.78 -3.40 -47.18 -18.79 -5.46 -49.18 -19.26 -4.86 -50.14 -19.46 -5.36 -47.82 -20.92 -4.92 -47.98 2 0 11.12-999 ?-999 ?-999 ? O4 SO4 A 144 mLEU^B 78 -17.68 -6.18 -49.27 -17.41 -6.65 -48.43 -17.71 -6.90 -51.71 -17.66 -6.40 -52.84 -16.93 -6.26 -50.53 -15.61 -6.95 -50.26 3 0 7.58-999 ?-999 ?-999 ? O4 SO4 A 144 mILE^B 79 -18.43 -8.00 -51.47 -18.28 -8.42 -50.58 -20.73 -8.55 -51.84 -20.89 -9.09 -50.75 -19.37 -8.49 -52.48 -19.01 -9.88 -53.06 3 0 7.25-999 ?-999 ?-999 ? O4 SO4 A 144 mGLY.B 80 -21.70 -7.96 -52.51 -21.44 -7.64 -53.42 -23.64 -6.44 -52.14 -22.99 -5.52 -52.63 -23.03 -7.82 -51.94-999.99-999.99-999.99 1 0 10.92-999 ?-999 ?-999 ? O4 SO4 A 144 mPRO.B 81 -24.92 -6.29 -51.78 -25.34 -7.11 -51.39 -25.22 -4.03 -50.90 -25.19 -4.36 -49.71 -25.64 -5.04 -51.95 -27.09 -5.45 -51.72 3 0 14.30-999 ?-999 ?-999 ? O4 SO4 A 144 mGLN.B 82 -24.89 -2.81 -51.33 -25.00 -2.68 -52.32 -25.44 -1.48 -49.32 -25.06 -1.16 -48.20 -24.41 -1.78 -50.42 -24.02 -0.51 -51.19 2 0 15.39-999 ?-999 ?-999 ? O4 SO4 A 144 mASP.B 83 -26.74 -1.60 -49.63 -26.90 -1.79 -50.60 -27.53 -2.27 -47.36 -27.54 -1.72 -46.25 -27.83 -1.47 -48.64 -29.15 -1.96 -49.24 2 0 18.73-999 ?-999 ?-999 ? O4 SO4 A 144 mGLU.B 84 -27.23 -3.56 -47.54 -27.25 -3.84 -48.50 -25.73 -3.97 -45.60 -24.69 -3.61 -46.16 -26.91 -4.46 -46.41 -26.58 -5.88 -46.89 2 0 17.55-999 ?-999 ?-999 ? O4 SO4 A 144 mHIS.B 85 -25.91 -3.96 -44.29 -26.84 -4.18 -43.99 -25.23 -4.14 -42.00 -26.29 -3.81 -41.50 -24.82 -3.66 -43.39 -24.41 -2.15 -43.51 3 0 18.04-999 ?-999 ?-999 ? O4 SO4 A 144 mTRP.B 86 -24.42 -5.00 -41.40 -23.54 -5.14 -41.84 -24.15 -5.02 -39.02 -23.00 -4.67 -39.10 -24.83 -5.66 -40.19 -24.48 -7.12 -40.30 3 0 15.46-999 ?-999 ?-999 ? O3 SO4 B 143 mASP.B 87 -24.88 -4.85 -37.93 -25.82 -5.20 -38.00 -23.71 -5.25 -35.82 -22.89 -4.93 -34.99 -24.34 -4.20 -36.75 -25.44 -3.39 -36.04 2 0 14.97-999 ?-999 ?-999 ? O3 SO4 B 143 mHIS^B 88 -24.09 -6.52 -35.96 -24.82 -6.64 -36.63 -23.32 -8.87 -36.01 -24.26 -9.32 -36.67 -23.48 -7.61 -35.19 -24.34 -7.96 -34.00 3 0 12.85-999 ?-999 ?-999 ? O3 SO4 B 143 mVAL^B 89 -22.14 -9.47 -35.95 -21.46 -8.98 -35.40 -21.26 -11.69 -35.67 -20.21 -11.39 -35.11 -21.90 -10.72 -36.64 -20.98 -10.51 -37.83 3 0 13.37-999 ?-999 ?-999 ? O3 SO4 B 143 mPHE^B 90 -21.88 -12.84 -35.47 -22.74 -12.97 -35.97 -21.81 -15.24 -34.75 -22.86 -15.48 -35.32 -21.29 -13.82 -34.56 -21.50 -13.37 -33.12 3 0 12.61-999 ?-999 ?-999 ? O3 SO4 B 143 mILE^B 91 -21.03 -16.20 -34.27 -20.18 -15.88 -33.86 -21.53 -18.16 -32.93 -20.53 -18.20 -32.21 -21.43 -17.59 -34.35 -20.44 -18.42 -35.17 3 0 12.13-999 ?-999 ?-999 ? O1 SO4 B 143 mALA^B 92 -22.74 -18.58 -32.54 -23.47 -18.41 -33.20 -23.02 -20.69 -31.52 -23.61 -21.12 -32.50 -22.96 -19.23 -31.26 -24.25 -18.82 -30.70 2 0 10.54-999 ?-999 ?-999 ? O1 SO4 B 143 mGLU^B 93 -22.44 -21.46 -30.61 -22.01 -20.95 -29.86 -23.32 -23.50 -29.64 -23.28 -23.08 -28.48 -22.42 -22.91 -30.70 -21.00 -23.44 -30.51 2 0 12.39-999 ?-999 ?-999 ? O1 SO4 B 143 mTYR^B 94 -24.12 -24.49 -30.01 -24.13 -24.67 -30.99 -24.61 -26.67 -29.20 -24.40 -27.11 -30.31 -24.91 -25.21 -29.04 -26.38 -24.97 -29.26 3 0 12.02-999 ?-999 ?-999 ? O1 SO4 B 143 mPRO.B 95 -24.59 -27.43 -28.09 -24.83 -26.98 -27.24 -25.31 -29.68 -28.80 -25.03 -30.80 -29.13 -24.23 -28.82 -28.18 -24.04 -29.22 -26.73 3 0 15.30-999 ?-999 ?-999 ? O1 SO4 B 143 mSER~B 96 -26.52 -29.18 -28.94 -26.64 -28.24 -28.62 -28.76 -29.16 -29.97 -29.01 -28.11 -29.39 -27.58 -30.00 -29.52 -28.06 -31.02 -28.50 2 0 14.36-999 ?-999 ?-999 ? O1 SO4 B 143 mVAL~B 97 -29.49 -29.63 -30.97 -29.18 -30.48 -31.38 -31.60 -28.81 -30.19 -32.37 -27.87 -30.06 -30.68 -28.91 -31.39 -31.42 -29.61 -32.51 3 0 12.20-999 ?-999 ?-999 ? O1 SO4 B 143 mALA~B 98 -31.52 -29.82 -29.32 -30.84 -30.51 -29.56 -31.98 -28.86 -27.10 -32.85 -28.29 -26.46 -32.35 -29.91 -28.14 -32.20 -31.28 -27.55 2 0 13.44-999 ?-999 ?-999 ? O1 SO4 B 143 mALA~B 99 -30.70 -28.63 -26.92 -30.08 -29.23 -27.43 -30.82 -26.25 -26.49 -31.34 -25.49 -25.71 -30.25 -27.57 -26.04 -28.77 -27.48 -26.03 2 0 12.38-999 ?-999 ?-999 ? O1 SO4 B 143 mPHE~B 100 -30.71 -25.99 -27.77 -30.24 -26.68 -28.31 -32.74 -24.62 -28.06 -33.19 -23.57 -27.65 -31.25 -24.76 -28.31 -31.00 -24.71 -29.81 3 0 8.72-999 ?-999 ?-999 ? O1 SO4 B 143 mVAL~B 101 -33.52 -25.65 -28.35 -33.05 -26.47 -28.67 -35.30 -25.23 -26.74 -36.10 -24.35 -26.45 -34.97 -25.54 -28.18 -35.69 -26.82 -28.59 3 0 9.18-999 ?-999 ?-999 ? O2 SO4 B 143 mGLU~B 102 -34.67 -25.96 -25.83 -34.01 -26.60 -26.22 -34.67 -24.39 -23.89 -35.34 -23.93 -22.97 -34.92 -25.82 -24.40 -34.10 -26.86 -23.61 2 0 10.87-999 ?-999 ?-999 ? O2 SO4 B 143 mMETB 103 -33.73 -23.69 -24.52 -33.19 -24.23 -25.16 -34.70 -21.42 -24.73 -35.15 -20.58 -23.98 -33.52 -22.26 -24.28 -32.30 -21.77 -25.04 2 0 8.31-999 ?-999 ?-999 ? O2 SO4 B 143 mILE~B 104 -35.18 -21.63 -25.95 -34.70 -22.35 -26.45 -37.53 -20.93 -25.59 -38.40 -20.07 -25.67 -36.31 -20.84 -26.47 -36.78 -21.33 -27.86 3 0 -5.73-999 ?-999 ?-999 ? O2 SO4 B 143s mARG~B 105 -37.61 -21.97 -24.78 -36.81 -22.57 -24.78 -38.63 -21.71 -22.56 -39.58 -21.65 -21.83 -38.78 -22.21 -23.97 -39.05 -23.69 -23.92 2 0 -9.10-999 ?-999 ?-999 ? O2 SO4 B 143s mASP~B 106 -37.42 -21.36 -22.18 -36.71 -21.45 -22.88 -37.90 -19.56 -20.59 -37.74 -18.62 -21.34 -37.17 -20.89 -20.84 -35.68 -20.70 -20.64 2 0 10.42-999 ?-999 ?-999 ? O2 SO4 B 143 mPRO~B 107 -38.72 -19.50 -19.52 -38.93 -20.39 -19.12 -38.35 -17.08 -19.11 -38.73 -16.10 -19.72 -39.27 -18.28 -18.98 -39.44 -18.62 -17.49 3 0 11.98-999 ?-999 ?-999 ? O2 SO4 B 143 mVAL~B 108 -37.15 -17.16 -18.55 -36.92 -18.05 -18.15 -35.96 -15.64 -19.97 -36.01 -14.47 -20.30 -36.26 -16.02 -18.55 -34.98 -16.27 -17.78 3 0 11.62-999 ?-999 ?-999 ? O2 SO4 B 143 mTYR~B 109 -35.65 -16.60 -20.84 -35.63 -17.53 -20.47 -36.60 -15.61 -22.79 -36.53 -14.49 -23.25 -35.37 -16.26 -22.23 -35.01 -17.46 -23.09 3 0 -7.88-999 ?-999 ?-999 ? O2 SO4 B 143s mARG~B 110 -37.72 -16.33 -22.74 -37.62 -17.21 -22.28 -39.22 -14.36 -22.99 -39.58 -13.63 -23.88 -38.97 -15.84 -23.31 -40.15 -16.72 -22.90 2 0 7.83-999 ?-999 ?-999 ? O2 SO4 B 143 mGLU~B 111 -39.00 -13.92 -21.75 -38.73 -14.64 -21.10 -38.06 -11.61 -22.01 -38.34 -10.54 -22.51 -39.15 -12.49 -21.40 -39.21 -12.27 -19.88 2 0 10.41-999 ?-999 ?-999 ? O2 SO4 B 143 mALA~B 112 -36.82 -12.07 -22.01 -36.73 -12.98 -21.60 -35.68 -11.14 -24.08 -34.98 -10.29 -24.60 -35.70 -11.30 -22.56 -34.41 -11.91 -22.11 2 0 9.22-999 ?-999 ?-999 ? O2 SO4 B 143 mVAL~B 113 -36.40 -11.97 -24.81 -36.92 -12.66 -24.31 -37.29 -10.64 -26.62 -37.16 -10.04 -27.68 -36.40 -11.82 -26.25 -36.86 -13.09 -26.95 3 0 6.24-999 ?-999 ?-999 ? O2 SO4 B 143 mLYS~B 114 -38.21 -10.29 -25.72 -38.28 -10.90 -24.93 -38.13 -7.91 -26.24 -38.46 -7.08 -27.09 -39.04 -9.11 -25.92 -39.93 -8.85 -24.70 2 0 9.39-999 ?-999 ?-999 ? O2 SO4 B 143 mHIS~B 115 -36.98 -7.85 -25.57 -36.86 -8.57 -24.89 -35.46 -6.92 -27.27 -35.43 -5.95 -28.01 -36.00 -6.81 -25.84 -34.84 -6.86 -24.84 3 0 9.75-999 ?-999 ?-999 ? O3 SO4 B 143 mARG~B 116 -35.02 -8.10 -27.65 -35.07 -8.81 -26.95 -35.61 -7.97 -30.00 -35.34 -7.30 -31.00 -34.52 -8.31 -29.01 -34.04 -9.76 -29.21 2 0 -6.76-999 ?-999 ?-999 ? O3 SO4 B 143s mGLN~B 117 -36.83 -8.42 -29.74 -36.91 -8.92 -28.87 -38.06 -6.67 -30.95 -38.37 -6.27 -32.08 -37.94 -8.19 -30.65 -39.25 -8.80 -30.09 2 0 7.70-999 ?-999 ?-999 ? O4 SO4 B 143 mALA~B 118 -37.74 -5.85 -29.95 -37.44 -6.33 -29.13 -36.58 -3.66 -30.61 -36.67 -2.51 -31.02 -37.83 -4.38 -30.05 -38.16 -3.83 -28.69 2 0 11.26-999 ?-999 ?-999 ? O3 SO4 B 143 mALA~B 119 -35.44 -4.33 -30.63 -35.52 -5.28 -30.35 -33.82 -3.94 -32.48 -33.16 -3.11 -33.08 -34.17 -3.71 -31.03 -33.05 -4.23 -30.15 2 0 11.00-999 ?-999 ?-999 ? O3 SO4 B 143 mVAL^B 120 -34.24 -5.07 -33.04 -34.88 -5.59 -32.48 -34.62 -4.91 -35.52 -35.81 -5.14 -35.57 -33.80 -5.48 -34.38 -33.87 -6.99 -34.54 3 0 9.82-999 ?-999 ?-999 ? O3 SO4 B 143 mGLU^B 121 -33.96 -4.20 -36.44 -33.01 -4.00 -36.19 -34.60 -4.91 -38.71 -35.56 -5.06 -39.46 -34.57 -3.75 -37.71 -33.84 -2.54 -38.31 2 0 12.80-999 ?-999 ?-999 ? O4 SO4 B 143 mASP^B 122 -33.55 -5.74 -38.72 -32.81 -5.47 -38.09 -32.40 -7.86 -39.16 -31.34 -7.40 -38.77 -33.50 -6.92 -39.59 -33.26 -6.52 -41.04 2 0 11.31-999 ?-999 ?-999 ? O4 SO4 B 143 mSER^B 123 -32.65 -9.16 -39.25 -33.54 -9.37 -39.67 -31.55 -11.30 -39.83 -32.35 -11.40 -40.74 -31.72 -10.19 -38.79 -32.22 -10.81 -37.47 2 0 9.10-999 ?-999 ?-999 ? O4 SO4 B 143 mARG^B 124 -30.46 -12.07 -39.72 -29.72 -11.63 -39.23 -29.83 -14.38 -39.22 -28.96 -14.01 -38.40 -30.37 -13.43 -40.28 -29.46 -13.50 -41.49 2 0 9.69-999 ?-999 ?-999 ? O4 SO4 B 143 mLEU^B 125 -30.34 -15.61 -39.22 -31.03 -15.77 -39.92 -29.84 -17.94 -39.01 -30.86 -18.53 -39.34 -29.90 -16.62 -38.27 -30.84 -16.64 -37.06 3 0 -7.38-999 ?-999 ?-999 ? O1 SO4 B 143s mILE^B 126 -28.63 -18.39 -39.31 -27.88 -17.85 -38.92 -27.93 -20.72 -39.31 -26.98 -20.55 -38.53 -28.45 -19.56 -40.14 -27.43 -19.32 -41.24 3 0 10.03-999 ?-999 ?-999 ? O1 SO4 B 143 mARG^B 127 -28.53 -21.89 -39.48 -29.28 -21.88 -40.15 -27.07 -23.79 -39.59 -27.33 -24.13 -40.75 -28.11 -23.07 -38.75 -29.29 -23.98 -38.46 2 0 10.63-999 ?-999 ?-999 ? O1 SO4 B 143 mLEU^B 128 -25.91 -24.06 -39.00 -25.86 -23.77 -38.04 -24.26 -25.95 -38.97 -24.12 -25.90 -37.75 -24.81 -24.71 -39.71 -23.69 -23.69 -39.91 3 0 13.96-999 ?-999 ?-999 ? O1 SO4 B 143 mLYS^B 129 -23.96 -27.04 -39.70 -24.28 -26.99 -40.65 -21.75 -27.94 -39.35 -21.27 -28.12 -40.45 -23.23 -28.20 -39.12 -23.62 -29.56 -39.74 2 0 16.77-999 ?-999 ?-999 ? O1 SO4 B 143 mPRO^B 130 -21.01 -27.53 -38.33 -21.49 -27.47 -37.45 -18.80 -28.32 -39.12 -19.09 -29.46 -38.90 -19.60 -27.20 -38.51 -19.12 -27.00 -37.08 3 0 18.35-999 ?-999 ?-999 ? O1 SO4 B 143 mLEU.B 131 -17.77 -27.97 -39.86 -17.63 -26.98 -39.92 -15.45 -28.75 -40.16 -15.12 -27.79 -39.46 -16.93 -28.95 -40.53 -17.11 -28.80 -42.04 3 0 20.91-999 ?-999 ?-999 ? O3 SO4 A 144 mLYS.B 132 -14.58 -29.65 -40.60 -15.00 -30.45 -41.04 -12.66 -28.40 -41.46 -12.98 -28.52 -42.64 -13.11 -29.47 -40.46 -12.33 -30.78 -40.71 2 0 20.97-999 ?-999 ?-999 ? O3 SO4 A 144 mPRO.B 133 -11.94 -27.33 -41.00 -11.93 -27.27 -40.00 -10.36 -26.94 -43.07 -9.59 -27.89 -42.89 -11.25 -26.36 -41.92 -10.38 -25.53 -40.95 3 0 17.74-999 ?-999 ?-999 ? O3 SO4 A 144 mTHR.C 2 -63.91 -53.69 -33.85 -64.80 -53.28 -33.62 -61.97 -53.72 -35.51 -61.74 -54.43 -36.51 -62.58 -54.31 -34.20 -62.66 -55.90 -34.26 2 0 16.41-999 ?-999 ?-999 ? O2 SO4 C 143 mGLY.C 3 -61.72 -52.40 -35.48 -62.01 -51.96 -34.63 -60.16 -50.65 -36.03 -60.55 -49.90 -35.15 -61.09 -51.69 -36.60-999.99-999.99-999.99 1 0 13.00-999 ?-999 ?-999 ? O2 SO4 C 143 mHIS.C 4 -58.93 -50.61 -36.51 -58.80 -51.19 -37.31 -57.65 -48.63 -36.84 -57.14 -48.79 -37.94 -57.88 -49.80 -35.93 -56.59 -50.61 -35.86 3 0 9.77-999 ?-999 ?-999 ? O2 SO4 C 143 mILE.C 5 -58.01 -47.44 -36.40 -58.32 -47.42 -35.45 -56.80 -45.35 -36.92 -56.16 -44.80 -37.81 -57.93 -46.28 -37.27 -59.21 -45.45 -37.19 3 0 6.91-999 ?-999 ?-999 ? O2 SO4 C 143 mASP.C 6 -56.63 -45.13 -35.62 -57.22 -45.69 -35.05 -54.91 -44.82 -33.90 -55.43 -45.73 -33.29 -55.67 -44.16 -35.08 -56.41 -42.89 -34.64 2 0 5.10-999 ?-999 ?-999 ? O2 SO4 C 143 mPRO.C 7 -53.69 -44.36 -33.59 -53.41 -43.55 -34.10 -53.24 -44.70 -31.15 -53.98 -43.76 -30.93 -52.84 -45.00 -32.58 -51.50 -44.33 -32.83 3 0 6.32-999 ?-999 ?-999 ? O4 SO4 C 143 mTHR~C 8 -52.71 -45.45 -30.18 -52.12 -46.19 -30.51 -52.11 -44.10 -28.18 -50.95 -44.00 -28.52 -53.00 -45.19 -28.76 -52.83 -46.42 -27.82 2 0 9.58-999 ?-999 ?-999 ? O4 SO4 C 143 mLYS~C 9 -52.67 -43.33 -27.25 -53.67 -43.42 -27.21 -50.64 -43.12 -25.84 -49.53 -42.58 -25.91 -51.91 -42.44 -26.38 -52.81 -42.01 -25.20 2 0 10.93-999 ?-999 ?-999 ? O4 SO4 C 143 mGLU~C 10 -50.84 -44.34 -25.33 -51.77 -44.67 -25.46 -48.73 -45.55 -25.61 -47.54 -45.42 -25.30 -49.81 -45.12 -24.63 -50.45 -46.37 -23.96 2 0 13.28-999 ?-999 ?-999 ? O4 SO4 C 143 mVAL~C 11 -49.15 -46.04 -26.77 -50.15 -46.00 -26.89 -47.47 -45.50 -28.50 -46.38 -45.71 -29.01 -48.23 -46.58 -27.78 -48.98 -47.41 -28.81 3 0 11.32-999 ?-999 ?-999 ? O4 SO4 C 143 mPHE~C 12 -48.06 -44.32 -28.56 -48.94 -44.24 -28.10 -46.27 -42.74 -28.44 -45.33 -42.21 -28.97 -47.42 -43.25 -29.26 -48.43 -42.15 -29.58 3 0 9.05-999 ?-999 ?-999 ? O4 SO4 C 143 mALA~C 13 -46.33 -42.91 -27.13 -47.19 -43.29 -26.80 -44.06 -43.49 -26.55 -42.92 -43.07 -26.74 -45.20 -42.55 -26.27 -45.57 -42.65 -24.79 2 0 12.53-999 ?-999 ?-999 ? O4 SO4 C 143 mGLN~C 14 -44.36 -44.78 -26.59 -45.32 -45.00 -26.40 -42.61 -45.40 -28.18 -41.45 -45.72 -28.33 -43.34 -45.75 -26.90 -43.95 -47.13 -27.04 2 0 13.77-999 ?-999 ?-999 ? O4 SO4 C 143 mPHE~C 15 -43.32 -44.78 -29.12 -44.29 -44.66 -28.87 -41.81 -43.16 -30.13 -40.68 -43.21 -30.54 -42.76 -44.31 -30.37 -43.89 -43.85 -31.29 3 0 11.32-999 ?-999 ?-999 ? O4 SO4 C 143 mARG~C 16 -42.25 -42.11 -29.47 -43.21 -42.17 -29.17 -40.21 -41.39 -28.31 -39.09 -40.88 -28.43 -41.37 -40.97 -29.21 -42.10 -39.82 -28.53 2 0 12.63-999 ?-999 ?-999 ? O4 SO4 C 143 mALA~C 17 -40.50 -42.32 -27.40 -41.46 -42.60 -27.40 -38.27 -43.38 -27.20 -37.18 -43.30 -26.67 -39.50 -42.87 -26.48 -40.09 -44.00 -25.67 2 0 15.95-999 ?-999 ?-999 ? O4 SO4 C 143 mASN~C 18 -38.46 -43.90 -28.41 -39.33 -43.68 -28.85 -36.38 -43.90 -29.70 -35.21 -44.13 -29.43 -37.44 -44.71 -29.01 -38.00 -45.77 -29.93 2 0 16.40-999 ?-999 ?-999 ? O4 SO4 C 143 mASP~C 19 -36.75 -43.01 -30.61 -37.72 -43.08 -30.83 -34.27 -42.35 -31.54 -33.43 -41.44 -31.48 -35.79 -42.03 -31.22 -35.87 -40.71 -30.43 2 0 16.53-999 ?-999 ?-999 ? O4 SO4 C 143 mARG.C 20 -33.92 -43.59 -31.90 -34.61 -44.29 -31.76 -32.46 -42.80 -33.53 -33.45 -42.39 -34.10 -32.61 -43.84 -32.47 -32.44 -45.21 -33.14 2 0 19.35-999 ?-999 ?-999 ? O4 SO4 C 143 mGLU.C 21 -31.24 -42.39 -33.81 -30.53 -42.72 -33.17 -30.93 -42.46 -36.15 -30.16 -43.38 -36.17 -30.98 -41.52 -34.96 -29.66 -40.77 -34.81 2 0 20.31-999 ?-999 ?-999 ? O4 SO4 C 143 mGLY.C 22 -31.81 -42.29 -37.10 -32.50 -41.59 -36.92 -32.88 -42.51 -39.10 -33.46 -41.53 -38.68 -31.74 -43.08 -38.31-999.99-999.99-999.99 1 0 19.19-999 ?-999 ?-999 ? O3 SO4 C 143 mPRO.C 23 -33.20 -43.09 -40.25 -32.55 -43.74 -40.64 -35.42 -43.79 -40.45 -35.04 -44.78 -39.89 -34.44 -42.74 -40.84 -34.13 -42.81 -42.31 3 0 16.49-999 ?-999 ?-999 ? O3 SO4 C 143 mILE^C 24 -36.69 -43.60 -40.78 -36.88 -42.75 -41.27 -38.59 -44.87 -41.63 -38.76 -44.06 -42.51 -37.70 -44.58 -40.44 -38.55 -44.15 -39.22 3 0 13.58-999 ?-999 ?-999 ? O3 SO4 C 143 mHIS^C 25 -39.10 -46.09 -41.63 -38.85 -46.64 -40.84 -41.26 -46.97 -42.10 -41.36 -47.84 -41.23 -39.94 -46.57 -42.68 -39.28 -47.73 -43.38 3 0 12.58-999 ?-999 ?-999 ? O3 SO4 C 143 mMETC 26 -42.28 -46.31 -42.62 -42.05 -45.69 -43.37 -44.34 -47.35 -43.16 -44.72 -46.89 -44.22 -43.61 -46.46 -42.17 -44.23 -45.06 -42.07 2 0 9.38-999 ?-999 ?-999 ? O3 SO4 C 143 mLEU^C 27 -44.52 -48.62 -42.83 -44.06 -48.90 -41.98 -46.78 -49.25 -43.32 -47.20 -49.41 -42.18 -45.34 -49.51 -43.65 -45.04 -51.00 -43.41 3 0 10.90-999 ?-999 ?-999 ? O3 SO4 C 143 mASN^C 28 -47.53 -48.87 -44.35 -47.06 -48.92 -45.23 -49.82 -49.36 -44.93 -49.70 -49.51 -46.14 -48.90 -48.42 -44.22 -49.03 -47.04 -44.87 2 0 8.96-999 ?-999 ?-999 ? O3 SO4 C 143 mLEU^C 29 -50.71 -50.00 -44.20 -50.64 -49.84 -43.22 -53.13 -50.39 -44.56 -53.68 -50.61 -43.48 -51.71 -50.88 -44.82 -51.56 -52.31 -44.32 3 0 10.93-999 ?-999 ?-999 ? O2 SO4 C 143 mVAL^C 30 -53.74 -49.72 -45.54 -53.23 -49.70 -46.41 -56.13 -49.80 -46.07 -56.02 -50.13 -47.22 -55.03 -49.10 -45.35 -55.04 -47.68 -45.85 3 0 10.10-999 ?-999 ?-999 ? O2 SO4 C 143 mARG^C 31 -57.23 -50.01 -45.37 -57.14 -49.77 -44.40 -59.61 -49.54 -45.81 -60.21 -49.41 -44.74 -58.45 -50.53 -45.95 -58.83 -51.82 -45.26 2 0 12.67-999 ?-999 ?-999 ? O2 SO4 C 143 mLEU^C 32 -59.97 -48.88 -46.89 -59.50 -49.16 -47.73 -62.34 -48.39 -46.65 -62.61 -49.48 -47.12 -60.96 -47.82 -46.83 -60.92 -47.01 -48.11 3 0 13.03-999 ?-999 ?-999 ? O2 SO4 C 143 mARG.C 33 -63.22 -47.64 -45.99 -62.83 -46.82 -45.57 -65.34 -47.42 -47.09 -64.82 -46.50 -47.70 -64.61 -48.02 -45.90 -65.25 -47.59 -44.57 2 0 15.21-999 ?-999 ?-999 ? O2 SO4 C 143 mPRO.C 34 -66.51 -47.97 -47.45 -66.85 -48.69 -46.84 -67.96 -46.21 -48.46 -67.90 -45.33 -49.31 -67.21 -47.51 -48.65 -68.23 -48.63 -48.89 3 0 18.48-999 ?-999 ?-999 ? O2 SO4 C 143 mARG.C 35 -68.67 -46.09 -47.34 -68.69 -46.91 -46.78 -68.48 -44.17 -45.93 -68.33 -44.67 -44.82 -69.34 -44.85 -46.99 -70.75 -45.11 -46.44 2 0 18.84-999 ?-999 ?-999 ? O2 SO4 C 143 mALA.C 36 -67.91 -43.03 -46.29 -68.06 -42.77 -47.25 -67.97 -41.85 -44.14 -69.19 -41.80 -44.22 -67.13 -42.23 -45.36 -66.62 -40.99 -46.06 2 0 15.91-999 ?-999 ?-999 ? O2 SO4 C 143 mALA.C 37 -67.32 -41.59 -43.01 -66.33 -41.52 -43.13 -67.82 -40.01 -41.10 -67.52 -39.86 -39.92 -67.99 -41.41 -41.71 -67.49 -42.47 -40.73 2 0 15.58-999 ?-999 ?-999 ? O2 SO4 C 143 mTYR.C 38 -68.01 -38.98 -41.92 -68.21 -39.22 -42.87 -69.01 -37.53 -40.35 -70.07 -38.18 -40.50 -67.93 -37.62 -41.43 -68.00 -36.62 -42.60 3 0 15.88-999 ?-999 ?-999 ? O1 SO4 C 143 mPRO.C 39 -68.77 -36.75 -39.26 -67.83 -36.67 -38.95 -70.29 -35.07 -39.77 -69.55 -35.07 -40.75 -69.95 -36.08 -38.64 -69.22 -35.41 -37.46 3 0 17.87-999 ?-999 ?-999 ? O1 SO4 C 143 mASP.C 40 -71.31 -34.22 -39.70 -71.77 -34.16 -38.82 -72.08 -34.44 -42.06 -72.83 -35.40 -41.85 -71.66 -33.46 -40.94 -70.49 -32.61 -41.55 2 0 20.34-999 ?-999 ?-999 ? O1 SO4 C 143 mGLU.C 43 -71.84 -37.22 -46.48 -71.53 -36.79 -45.64 -71.21 -38.37 -48.74 -71.59 -38.91 -49.78 -72.30 -37.86 -47.73 -73.29 -36.93 -48.46 2 0 21.95-999 ?-999 ?-999 ? O1 SO4 C 143 mTHR.C 44 -69.90 -38.24 -48.48 -69.72 -37.81 -47.59 -68.53 -40.22 -49.44 -69.01 -40.94 -48.56 -68.84 -38.70 -49.46 -67.47 -37.98 -49.26 2 0 19.69-999 ?-999 ?-999 ? O2 SO4 C 143 mTHR~C 45 -67.74 -40.70 -50.41 -67.50 -40.04 -51.12 -65.99 -42.17 -49.68 -65.37 -41.14 -49.45 -67.29 -42.12 -50.40 -67.01 -42.74 -51.80 2 0 18.74-999 ?-999 ?-999 ? O2 SO4 C 143 mGLY~C 46 -65.55 -43.37 -49.36 -66.12 -44.13 -49.67 -63.12 -43.07 -49.39 -62.29 -42.34 -48.87 -64.32 -43.55 -48.62-999.99-999.99-999.99 1 0 15.40-999 ?-999 ?-999 ? O2 SO4 C 143 mALA~C 47 -63.04 -43.49 -50.65 -63.83 -44.00 -50.97 -61.73 -41.72 -51.77 -60.62 -41.24 -51.97 -61.86 -43.19 -51.46 -61.89 -43.98 -52.75 2 0 15.82-999 ?-999 ?-999 ? O2 SO4 C 143 mGLU~C 48 -62.84 -41.00 -51.84 -63.69 -41.54 -51.78 -62.26 -38.97 -50.70 -61.36 -38.13 -50.72 -62.80 -39.55 -52.00 -64.18 -38.97 -52.35 2 0 16.93-999 ?-999 ?-999 ? O2 SO4 C 143 mALA~C 49 -62.77 -39.45 -49.57 -63.46 -40.16 -49.71 -60.86 -39.17 -48.01 -60.20 -38.31 -47.44 -62.35 -38.96 -48.26 -63.14 -39.63 -47.17 2 0 13.89-999 ?-999 ?-999 ? O1 SO4 C 143 mTYR~C 50 -60.33 -40.31 -48.42 -60.98 -40.95 -48.83 -58.12 -39.62 -49.16 -57.17 -39.00 -48.70 -58.91 -40.56 -48.28 -58.56 -41.99 -48.65 3 0 11.56-999 ?-999 ?-999 ? O2 SO4 C 143 mALA~C 51 -58.51 -39.50 -50.42 -59.29 -40.06 -50.67 -57.74 -37.15 -50.81 -56.78 -36.44 -51.10 -57.81 -38.59 -51.33 -58.44 -38.61 -52.71 2 0 13.89-999 ?-999 ?-999 ? O1 SO4 C 143 mALA~C 52 -58.75 -36.72 -50.06 -59.55 -37.33 -50.04 -57.44 -35.43 -48.47 -56.52 -34.66 -48.72 -58.68 -35.45 -49.33 -59.89 -35.26 -48.47 2 0 13.13-999 ?-999 ?-999 ? O1 SO4 C 143 mTYR~C 53 -57.40 -36.29 -47.45 -58.25 -36.82 -47.35 -54.94 -36.37 -47.35 -54.05 -35.61 -46.98 -56.24 -36.45 -46.58 -56.33 -37.79 -45.88 3 0 -9.43-999 ?-999 ?-999 ? O1 SO4 C 143s mGLY~C 54 -54.84 -37.14 -48.44 -55.64 -37.72 -48.60 -53.29 -35.75 -49.84 -52.15 -35.29 -49.71 -53.65 -37.13 -49.30-999.99-999.99-999.99 1 0 10.88-999 ?-999 ?-999 ? O3 SO4 C 143 mARG~C 55 -54.27 -35.09 -50.46 -55.13 -35.58 -50.51 -53.62 -32.77 -49.91 -52.80 -31.89 -50.17 -54.06 -33.75 -50.99 -55.32 -33.24 -51.71 2 0 13.85-999 ?-999 ?-999 ? O1 SO4 C 143 mASP~C 56 -54.14 -32.95 -48.70 -54.75 -33.74 -48.63 -52.56 -32.48 -46.83 -51.78 -31.62 -46.45 -53.83 -32.07 -47.59 -55.02 -31.98 -46.63 2 0 11.86-999 ?-999 ?-999 ? O1 SO4 C 143 mSER~C 57 -52.33 -33.77 -46.61 -53.03 -34.38 -46.98 -49.83 -33.87 -46.64 -48.98 -33.18 -46.10 -51.13 -34.22 -45.88 -51.19 -35.72 -45.56 2 0 9.20-999 ?-999 ?-999 ? O1 SO4 C 143 mGLY~C 58 -49.72 -34.30 -47.90 -50.53 -34.78 -48.24 -47.62 -32.86 -48.54 -46.40 -33.00 -48.39 -48.51 -34.09 -48.71-999.99-999.99-999.99 1 0 11.71-999 ?-999 ?-999 ? O3 SO4 C 143 mPRO~C 59 -48.21 -31.65 -48.56 -49.20 -31.70 -48.66 -46.72 -30.33 -47.11 -45.56 -29.96 -47.10 -47.49 -30.39 -48.43 -48.63 -29.38 -48.41 3 0 14.23-999 ?-999 ?-999 ? O3 SO4 C 143 mVAL~C 60 -47.37 -30.71 -46.02 -48.34 -30.91 -46.15 -45.57 -31.86 -44.81 -44.42 -31.54 -44.61 -46.70 -30.82 -44.74 -47.69 -31.18 -43.63 3 0 12.14-999 ?-999 ?-999 ? O3 SO4 C 143 mPHE~C 61 -45.92 -33.11 -45.14 -46.90 -33.22 -45.31 -43.75 -33.86 -46.15 -42.61 -34.17 -45.79 -44.95 -34.20 -45.24 -45.67 -35.49 -45.66 3 0 10.62-999 ?-999 ?-999 ? O3 SO4 C 143 mGLU~C 62 -43.99 -33.22 -47.30 -44.96 -33.07 -47.46 -41.94 -31.90 -47.47 -40.73 -32.09 -47.51 -42.90 -32.80 -48.22 -43.40 -32.02 -49.45 2 0 14.31-999 ?-999 ?-999 ? O3 SO4 C 143 mARG~C 63 -42.51 -30.93 -46.77 -43.51 -30.99 -46.76 -40.84 -30.40 -44.97 -39.74 -29.89 -44.83 -41.77 -29.90 -46.07 -42.77 -28.96 -45.45 2 0 15.72-999 ?-999 ?-999 ? O3 SO4 C 143 mLEU~C 64 -41.34 -31.33 -44.15 -42.29 -31.58 -44.37 -39.73 -33.11 -43.52 -39.04 -33.74 -42.72 -40.59 -31.93 -43.05 -41.54 -32.39 -41.96 3 0 14.09-999 ?-999 ?-999 ? O3 SO4 C 143 mGLY~C 65 -39.80 -33.40 -44.82 -40.54 -32.94 -45.30 -39.31 -35.77 -45.54 -38.46 -36.65 -45.74 -38.87 -34.33 -45.46-999.99-999.99-999.99 1 0 14.88-999 ?-999 ?-999 ? O3 SO4 C 143 mGLY.C 66 -40.61 -36.02 -45.38 -41.15 -35.23 -45.07 -41.17 -37.56 -47.15 -41.26 -36.62 -47.93 -41.18 -37.33 -45.66-999.99-999.99-999.99 1 0 11.96-999 ?-999 ?-999 ? O3 SO4 C 143 mLYS^C 67 -41.03 -38.81 -47.57 -40.84 -39.46 -46.84 -41.74 -40.59 -49.05 -41.43 -41.43 -48.22 -41.15 -39.18 -48.98 -39.83 -39.02 -49.79 2 0 13.60-999 ?-999 ?-999 ? O3 SO4 C 143 mVAL^C 68 -42.63 -40.82 -50.01 -42.88 -40.02 -50.54 -42.19 -42.91 -51.13 -42.06 -42.60 -52.32 -43.16 -42.16 -50.23 -44.58 -42.17 -50.85 3 0 13.17-999 ?-999 ?-999 ? O3 SO4 C 143 mVAL^C 69 -41.52 -43.90 -50.55 -41.83 -44.09 -49.62 -40.99 -45.68 -52.17 -40.55 -45.77 -53.29 -40.45 -44.64 -51.19 -39.63 -45.35 -50.14 3 0 15.98-999 ?-999 ?-999 ? O3 SO4 C 143 mTRP^C 70 -41.94 -46.47 -51.71 -42.27 -46.23 -50.80 -43.95 -47.65 -52.26 -44.46 -47.17 -51.25 -42.46 -47.59 -52.48 -41.81 -48.90 -52.01 3 0 16.73-999 ?-999 ?-999 ? O3 SO4 C 143 mGLN^C 71 -44.63 -48.26 -53.21 -44.07 -48.64 -53.95 -46.56 -49.34 -54.24 -46.17 -49.25 -55.41 -46.09 -48.37 -53.16 -46.72 -46.96 -53.30 2 0 16.17-999 ?-999 ?-999 ? O3 SO4 C 143 mGLY^C 72 -47.38 -50.29 -53.83 -47.58 -50.27 -52.85 -49.41 -51.37 -54.67 -50.05 -50.78 -53.81 -47.92 -51.27 -54.74-999.99-999.99-999.99 1 0 18.18-999 ?-999 ?-999 ? O1 SO4 D 144 mGLN.C 73 -49.96 -52.15 -55.59 -49.30 -52.59 -56.20 -51.72 -53.76 -55.28 -51.18 -54.73 -55.82 -51.37 -52.35 -55.70 -51.78 -52.16 -57.13 2 0 18.51-999 ?-999 ?-999 ? O1 SO4 D 144 mPHE.C 74 -52.64 -53.88 -54.33 -53.03 -53.01 -54.00 -53.60 -56.00 -54.94 -54.55 -55.60 -55.60 -53.03 -55.16 -53.82 -54.09 -55.02 -52.76 3 0 16.48-999 ?-999 ?-999 ? O1 SO4 D 144 mGLU.C 75 -53.04 -57.19 -55.11 -52.27 -57.36 -54.50 -54.05 -59.41 -55.43 -55.13 -59.86 -55.77 -53.49 -58.15 -56.11 -52.33 -58.51 -57.03 2 0 15.15-999 ?-999 ?-999 ? O1 SO4 D 144 mLEU.C 76 -53.30 -59.99 -54.49 -52.43 -59.53 -54.30 -53.21 -61.38 -52.38 -52.16 -60.83 -52.01 -53.74 -61.21 -53.81 -53.34 -62.43 -54.65 3 0 12.65-999 ?-999 ?-999 ? O1 SO4 D 144 mMETC 77 -53.93 -62.16 -51.57 -54.81 -62.44 -51.94 -53.03 -64.00 -50.29 -53.80 -64.86 -49.86 -53.43 -62.54 -50.25 -54.53 -62.34 -49.23 2 0 11.23-999 ?-999 ?-999 ? O1 SO4 D 144 mLEU.C 78 -51.85 -64.29 -50.83 -51.32 -63.49 -51.11 -51.20 -66.46 -49.67 -51.56 -67.62 -49.58 -51.40 -65.68 -51.00 -50.15 -65.70 -51.86 3 0 8.00-999 ?-999 ?-999 ? O4 SO4 D 144 mILE.C 79 -50.65 -65.83 -48.65 -50.23 -64.95 -48.86 -51.30 -65.45 -46.40 -50.86 -64.31 -46.35 -50.69 -66.44 -47.32 -49.30 -66.84 -46.77 3 0 -6.95-999 ?-999 ?-999 ? O4 SO4 D 144s mGLY.C 80 -52.30 -65.89 -45.67 -52.45 -66.88 -45.74 -54.60 -65.26 -44.92 -55.06 -66.06 -45.74 -53.10 -65.01 -44.83-999.99-999.99-999.99 1 0 10.42-999 ?-999 ?-999 ? O4 SO4 D 144 mPRO.C 81 -55.37 -64.58 -44.06 -54.87 -63.95 -43.46 -57.48 -64.04 -45.18 -57.18 -62.89 -45.45 -56.82 -64.73 -44.01 -57.19 -64.03 -42.71 3 0 13.83-999 ?-999 ?-999 ? O4 SO4 D 144 mGLN.C 82 -58.38 -64.74 -45.88 -58.55 -65.66 -45.52 -59.79 -62.90 -46.73 -59.85 -61.99 -47.56 -59.03 -64.18 -47.06 -59.93 -65.22 -47.74 2 0 15.24-999 ?-999 ?-999 ? O4 SO4 D 144 mASP.C 83 -60.35 -62.81 -45.51 -60.28 -63.66 -44.98 -60.15 -60.33 -45.31 -60.62 -59.39 -45.97 -61.00 -61.58 -44.99 -61.23 -61.68 -43.48 2 0 18.50-999 ?-999 ?-999 ? O4 SO4 D 144 mGLU.C 84 -58.89 -60.35 -44.86 -58.66 -61.19 -44.37 -57.79 -58.89 -46.54 -57.62 -59.78 -47.38 -57.95 -59.23 -45.08 -56.56 -59.54 -44.52 2 0 17.38-999 ?-999 ?-999 ? O4 SO4 D 144 mHIS.C 85 -57.87 -57.60 -46.85 -58.14 -57.01 -46.08 -57.39 -55.61 -48.11 -58.22 -54.89 -47.58 -57.60 -57.12 -48.19 -58.69 -57.61 -49.19 3 0 17.94-999 ?-999 ?-999 ? O1 SO4 D 144 mTRP.C 86 -56.24 -55.13 -48.55 -55.67 -55.78 -49.06 -56.06 -52.98 -49.53 -55.76 -53.45 -50.59 -55.86 -53.77 -48.29 -54.42 -53.73 -47.85 3 0 15.60-999 ?-999 ?-999 ? O2 SO4 C 143 mASP.C 87 -56.60 -51.77 -49.38 -56.78 -51.52 -48.43 -55.67 -50.04 -50.85 -55.55 -49.52 -51.94 -56.89 -50.91 -50.52 -58.14 -50.06 -50.23 2 0 15.48-999 ?-999 ?-999 ? O2 SO4 C 143 mHIS^C 88 -54.75 -49.87 -49.89 -55.00 -50.29 -49.02 -52.34 -49.73 -49.37 -52.41 -50.00 -48.18 -53.50 -49.13 -50.11 -53.64 -47.69 -49.64 3 0 13.59-999 ?-999 ?-999 ? O2 SO4 C 143 mVAL^C 89 -51.24 -49.91 -50.07 -51.31 -49.68 -51.04 -48.88 -49.51 -49.83 -48.62 -49.32 -51.01 -50.03 -50.42 -49.44 -49.75 -51.84 -49.91 3 0 13.67-999 ?-999 ?-999 ? O3 SO4 C 143 mPHE^C 90 -48.18 -48.95 -48.85 -48.49 -49.16 -47.93 -46.07 -47.91 -48.02 -46.42 -48.11 -46.86 -47.04 -48.10 -49.18 -47.53 -46.76 -49.72 3 0 12.54-999 ?-999 ?-999 ? O3 SO4 C 143 mILE^C 91 -44.85 -47.53 -48.34 -44.68 -47.45 -49.32 -43.42 -45.82 -47.45 -42.88 -45.44 -48.48 -43.86 -47.26 -47.33 -42.64 -48.17 -47.49 3 0 12.14-999 ?-999 ?-999 ? O3 SO4 C 143 mALA^C 92 -43.66 -45.02 -46.41 -44.18 -45.45 -45.68 -41.95 -43.60 -45.54 -41.85 -44.30 -44.55 -43.20 -43.63 -46.35 -44.21 -42.79 -45.70 2 0 10.52-999 ?-999 ?-999 ? O3 SO4 C 143 mGLU^C 93 -41.00 -42.77 -45.95 -41.24 -42.26 -46.77 -39.65 -41.26 -44.60 -40.04 -40.27 -45.22 -39.71 -42.63 -45.24 -38.52 -42.79 -46.22 2 0 12.55-999 ?-999 ?-999 ? O3 SO4 C 143 mTYR^C 94 -39.19 -41.20 -43.36 -39.01 -42.09 -42.94 -37.56 -39.97 -42.21 -37.06 -41.02 -41.89 -38.97 -39.94 -42.69 -39.93 -39.76 -41.51 3 0 12.26-999 ?-999 ?-999 ? O3 SO4 C 143 mPRO.C 95 -36.89 -38.81 -42.19 -37.41 -38.00 -42.46 -35.32 -38.89 -40.32 -34.20 -39.10 -39.91 -35.52 -38.77 -41.81 -35.10 -37.39 -42.25 3 0 15.59-999 ?-999 ?-999 ? O3 SO4 C 143 mSER~C 96 -36.36 -38.76 -39.52 -37.23 -38.59 -39.98 -37.50 -39.09 -37.37 -38.53 -38.65 -37.85 -36.19 -38.88 -38.08 -35.54 -37.60 -37.53 2 0 14.82-999 ?-999 ?-999 ? O3 SO4 C 143 mVAL~C 97 -37.46 -39.74 -36.21 -36.56 -40.07 -35.93 -39.21 -38.53 -35.12 -40.41 -38.35 -34.98 -38.67 -39.91 -35.45 -38.45 -40.64 -34.14 3 0 12.66-999 ?-999 ?-999 ? O4 SO4 C 143 mALA~C 98 -38.30 -37.56 -34.99 -37.36 -37.86 -35.16 -39.35 -35.48 -35.78 -40.26 -34.71 -35.53 -38.65 -36.19 -34.65 -37.42 -35.45 -34.26 2 0 13.65-999 ?-999 ?-999 ? O4 SO4 C 143 mALA~C 99 -38.93 -35.73 -37.01 -38.12 -36.31 -37.07 -41.04 -35.68 -38.20 -41.96 -34.92 -38.42 -39.62 -35.19 -38.17 -38.94 -35.59 -39.43 2 0 12.66-999 ?-999 ?-999 ? O3 SO4 C 143 mPHE~C 100 -41.23 -36.97 -37.98 -40.40 -37.49 -37.85 -43.44 -36.92 -36.87 -44.58 -36.62 -37.13 -42.56 -37.53 -37.95 -42.49 -39.01 -37.68 3 0 9.06-999 ?-999 ?-999 ? O3 SO4 C 143 mVAL~C 101 -42.93 -36.78 -35.65 -41.98 -37.08 -35.55 -44.17 -34.82 -34.92 -45.33 -34.47 -34.78 -43.74 -36.22 -34.57 -42.99 -36.19 -33.24 3 0 9.22-999 ?-999 ?-999 ? O4 SO4 C 143 mGLU~C 102 -43.22 -34.02 -35.39 -42.33 -34.47 -35.49 -44.57 -32.43 -36.79 -45.27 -31.42 -36.78 -43.47 -32.62 -35.73 -42.17 -31.92 -36.16 2 0 11.48-999 ?-999 ?-999 ? O4 SO4 C 143 mMETC 103 -44.72 -33.41 -37.67 -43.98 -34.08 -37.64 -47.18 -33.71 -37.88 -48.14 -33.01 -38.14 -45.86 -33.49 -38.60 -45.66 -34.65 -39.59 2 0 9.00-999 ?-999 ?-999 ? O1 SO4 C 143 mILE~C 104 -47.24 -34.69 -36.98 -46.37 -35.18 -36.85 -49.01 -33.82 -35.50 -50.17 -33.80 -35.14 -48.47 -35.00 -36.26 -48.29 -36.09 -35.21 3 0 -6.52-999 ?-999 ?-999 ? O1 SO4 C 143s mARG~C 105 -48.16 -32.85 -35.22 -47.24 -32.97 -35.61 -48.90 -30.51 -35.26 -49.46 -29.56 -34.75 -48.54 -31.71 -34.43 -47.39 -31.35 -33.52 2 0 -9.75-999 ?-999 ?-999 ? O1 SO4 C 143s mASP~C 106 -48.60 -30.55 -36.54 -48.17 -31.40 -36.84 -50.39 -29.20 -37.54 -51.12 -30.11 -37.88 -48.89 -29.43 -37.41 -48.30 -29.70 -38.79 2 0 10.86-999 ?-999 ?-999 ? O1 SO4 C 143 mPRO~C 107 -50.85 -27.98 -37.26 -50.18 -27.40 -36.80 -52.77 -28.08 -38.86 -53.87 -28.64 -38.82 -52.18 -27.52 -37.57 -51.98 -26.00 -37.74 3 0 12.16-999 ?-999 ?-999 ? O1 SO4 C 143 mVAL~C 108 -52.07 -27.91 -39.98 -51.18 -27.47 -39.86 -52.80 -29.82 -41.20 -53.85 -30.30 -41.58 -52.60 -28.33 -41.26 -51.70 -27.95 -42.44 3 0 11.62-999 ?-999 ?-999 ? O1 SO4 C 143 mTYR~C 109 -51.82 -30.57 -40.70 -51.01 -30.07 -40.40 -53.16 -32.32 -39.72 -54.11 -32.95 -40.15 -51.98 -32.03 -40.60 -50.76 -32.75 -40.03 3 0 -7.89-999 ?-999 ?-999 ? O1 SO4 C 143s mARG~C 110 -53.09 -31.85 -38.48 -52.27 -31.31 -38.29 -55.55 -31.96 -38.08 -56.38 -32.81 -37.81 -54.15 -32.10 -37.49 -53.98 -31.21 -36.24 2 0 7.80-999 ?-999 ?-999 ? O1 SO4 C 143 mGLU~C 111 -55.81 -30.94 -38.90 -55.05 -30.29 -39.00 -57.34 -31.84 -40.69 -58.42 -32.40 -40.80 -57.12 -30.79 -39.58 -57.33 -29.37 -40.14 2 0 10.06-999 ?-999 ?-999 ? O1 SO4 C 143 mALA~C 112 -56.33 -32.12 -41.48 -55.49 -31.62 -41.26 -56.54 -34.55 -42.17 -56.89 -35.38 -42.99 -56.44 -33.08 -42.57 -55.28 -32.92 -43.48 2 0 8.67-999 ?-999 ?-999 ? O1 SO4 C 143 mVAL~C 113 -56.20 -34.90 -40.95 -55.87 -34.15 -40.37 -57.78 -36.56 -40.22 -58.22 -37.70 -40.24 -56.33 -36.28 -40.53 -55.45 -36.58 -39.31 3 0 5.50-999 ?-999 ?-999 ? O1 SO4 C 143 mLYS~C 114 -58.55 -35.51 -39.95 -58.05 -34.65 -39.87 -60.58 -36.42 -40.98 -61.48 -37.25 -40.83 -59.99 -35.65 -39.78 -60.65 -34.27 -39.60 2 0 8.63-999 ?-999 ?-999 ? O1 SO4 C 143 mHIS~C 115 -60.06 -36.13 -42.17 -59.36 -35.41 -42.16 -60.12 -38.31 -43.31 -60.96 -39.16 -43.54 -60.47 -36.84 -43.38 -59.85 -36.22 -44.62 3 0 9.78-999 ?-999 ?-999 ? O1 SO4 C 143 mARG~C 116 -58.88 -38.61 -42.98 -58.28 -37.82 -42.83 -59.30 -40.69 -41.80 -59.78 -41.79 -42.04 -58.45 -40.00 -42.85 -56.96 -40.08 -42.47 2 0 -7.38-999 ?-999 ?-999 ? O2 SO4 C 143s mGLN~C 117 -59.48 -40.03 -40.65 -59.07 -39.12 -40.63 -61.62 -41.09 -40.03 -62.14 -42.11 -39.57 -60.23 -40.61 -39.54 -60.31 -39.62 -38.35 2 0 7.68-999 ?-999 ?-999 ? O2 SO4 C 143 mALA~C 118 -62.17 -40.38 -41.02 -61.60 -39.62 -41.31 -63.47 -41.70 -42.79 -64.50 -42.25 -43.13 -63.48 -40.69 -41.60 -64.13 -39.39 -42.03 2 0 11.23-999 ?-999 ?-999 ? O2 SO4 C 143 mALA~C 119 -62.33 -41.93 -43.41 -61.54 -41.49 -42.99 -61.88 -44.21 -44.29 -62.27 -45.11 -45.02 -62.25 -42.77 -44.60 -61.25 -42.18 -45.60 2 0 11.29-999 ?-999 ?-999 ? O2 SO4 C 143 mVAL^C 120 -61.11 -44.42 -43.22 -60.97 -43.61 -42.65 -61.47 -46.68 -42.19 -61.93 -46.35 -41.10 -60.53 -45.74 -42.94 -59.24 -45.63 -42.10 3 0 9.70-999 ?-999 ?-999 ? O2 SO4 C 143 mGLU^C 121 -61.73 -47.86 -42.77 -61.43 -47.92 -43.72 -61.41 -49.69 -41.14 -61.76 -50.08 -40.03 -62.42 -48.96 -42.04 -63.12 -49.96 -42.99 2 0 12.45-999 ?-999 ?-999 ? O2 SO4 C 143 mASP^C 122 -60.18 -49.87 -41.61 -60.04 -49.54 -42.54 -57.78 -50.26 -41.42 -57.67 -50.21 -42.63 -59.13 -50.49 -40.80 -59.35 -52.01 -40.71 2 0 10.91-999 ?-999 ?-999 ? O2 SO4 C 143 mSER^C 123 -56.73 -50.17 -40.60 -56.95 -50.24 -39.62 -54.34 -50.56 -40.26 -54.61 -50.91 -39.14 -55.40 -49.97 -41.13 -55.11 -48.48 -41.28 2 0 8.83-999 ?-999 ?-999 ? O2 SO4 C 143 mARG^C 124 -53.13 -50.65 -40.81 -53.14 -50.49 -41.80 -50.81 -49.97 -40.40 -50.68 -49.54 -41.55 -51.91 -50.95 -40.05 -51.39 -52.35 -40.36 2 0 9.16-999 ?-999 ?-999 ? O2 SO4 C 143 mLEU^C 125 -50.01 -49.62 -39.40 -50.23 -50.06 -38.53 -47.75 -49.15 -38.76 -47.76 -49.07 -37.54 -48.93 -48.67 -39.60 -49.39 -47.26 -39.22 3 0 7.80-999 ?-999 ?-999 ? O2 SO4 C 143 mILE^C 126 -46.75 -49.70 -39.42 -46.81 -49.62 -40.41 -44.41 -49.52 -38.84 -44.09 -49.06 -39.92 -45.66 -50.35 -38.72 -45.35 -51.72 -39.32 3 0 10.69-999 ?-999 ?-999 ? O3 SO4 C 143 mARG^C 127 -43.69 -49.36 -37.75 -44.05 -49.79 -36.93 -41.29 -49.54 -38.02 -41.11 -50.45 -37.22 -42.45 -48.60 -37.80 -42.24 -47.83 -36.52 2 0 11.40-999 ?-999 ?-999 ? O3 SO4 C 143 mLEU^C 128 -40.49 -49.29 -39.06 -40.71 -48.45 -39.55 -38.03 -49.39 -39.51 -38.02 -48.27 -39.99 -39.38 -50.17 -39.43 -39.73 -50.87 -40.75 3 0 14.63-999 ?-999 ?-999 ? O3 SO4 C 143 mLYS.C 129 -36.92 -49.98 -39.04 -37.10 -50.80 -38.51 -35.04 -50.13 -40.52 -34.67 -51.26 -40.46 -35.57 -49.43 -39.29 -34.58 -49.65 -38.13 2 0 17.39-999 ?-999 ?-999 ? O3 SO4 C 143 mPRO.C 130 -35.00 -49.46 -41.66 -35.27 -48.50 -41.58 -33.22 -50.71 -42.85 -32.36 -50.21 -42.15 -34.60 -50.09 -42.91 -34.56 -48.92 -43.89 3 0 18.86-999 ?-999 ?-999 ? O3 SO4 C 143 mLEU.C 131 -33.01 -51.78 -43.59 -33.80 -52.05 -44.14 -31.20 -52.62 -45.04 -31.88 -52.28 -46.01 -31.75 -52.50 -43.61 -31.98 -53.89 -43.03 3 0 20.71-999 ?-999 ?-999 ? O3 SO4 D 144 mLYS.C 132 -29.97 -53.11 -45.17 -29.49 -53.25 -44.30 -30.05 -54.68 -47.06 -30.02 -55.71 -46.37 -29.38 -53.41 -46.50 -27.86 -53.62 -46.42 2 0 20.90-999 ?-999 ?-999 ? O3 SO4 D 144 mPRO.C 133 -30.66 -54.62 -48.27 -30.76 -53.68 -48.62 -30.20 -57.09 -49.06 -28.98 -56.98 -49.31 -31.14 -55.84 -49.00 -31.42 -55.32 -50.44 3 0 17.80-999 ?-999 ?-999 ? O3 SO4 D 144 mTHR.D 2 -55.24 -70.92 -35.36 -55.21 -71.81 -34.90 -53.88 -69.02 -36.37 -53.49 -67.96 -35.86 -55.29 -69.59 -36.05 -56.13 -68.56 -35.23 2 0 16.43-999 ?-999 ?-999 ? O4 SO4 D 144 mGLY.D 3 -53.12 -69.75 -37.19 -53.55 -70.62 -37.45 -51.67 -69.76 -39.10 -51.99 -70.89 -39.44 -51.80 -69.33 -37.66-999.99-999.99-999.99 1 0 13.17-999 ?-999 ?-999 ? O4 SO4 D 144 mHIS.D 4 -51.24 -68.85 -39.96 -50.92 -68.01 -39.52 -49.78 -69.27 -41.83 -48.97 -68.35 -41.81 -51.22 -69.06 -41.40 -51.77 -67.82 -42.11 3 0 9.79-999 ?-999 ?-999 ? O4 SO4 D 144 mILE.D 5 -49.46 -70.48 -42.23 -50.23 -71.12 -42.29 -47.85 -70.93 -44.04 -46.83 -70.48 -44.54 -48.09 -70.81 -42.54 -47.69 -72.14 -41.94 3 0 7.10-999 ?-999 ?-999 ? O4 SO4 D 144 mASP.D 6 -48.78 -71.60 -44.71 -49.57 -71.85 -44.16 -50.01 -71.58 -46.84 -51.05 -71.51 -46.20 -48.67 -71.92 -46.13 -48.29 -73.40 -46.28 2 0 4.70-999 ?-999 ?-999 ? O4 SO4 D 144 mPRO.D 7 -49.99 -71.35 -48.16 -49.10 -71.49 -48.59 -52.19 -72.04 -49.18 -51.83 -73.20 -49.05 -51.19 -70.92 -48.90 -50.60 -70.48 -50.23 3 0 -5.92-999 ?-999 ?-999 ? O4 SO4 D 144s mTHR~D 8 -53.41 -71.70 -49.60 -53.57 -70.71 -49.65 -54.27 -73.18 -51.39 -53.94 -72.41 -52.26 -54.42 -72.71 -49.97 -55.89 -72.21 -49.86 2 0 9.44-999 ?-999 ?-999 ? O4 SO4 D 144 mLYS~D 9 -54.57 -74.45 -51.62 -54.66 -74.99 -50.78 -55.59 -74.06 -53.85 -55.22 -73.73 -54.98 -54.76 -75.00 -52.96 -55.47 -76.36 -52.85 2 0 11.20-999 ?-999 ?-999 ? O4 SO4 D 144 mGLU~D 10 -56.72 -73.63 -53.29 -56.81 -73.89 -52.34 -57.17 -71.47 -54.35 -57.33 -71.00 -55.46 -57.72 -72.84 -53.99 -58.99 -72.70 -53.12 2 0 13.58-999 ?-999 ?-999 ? O4 SO4 D 144 mVAL~D 11 -56.51 -70.84 -53.39 -56.39 -71.38 -52.56 -54.80 -69.42 -54.44 -54.51 -68.42 -55.08 -56.02 -69.47 -53.55 -55.65 -68.87 -52.19 3 0 11.67-999 ?-999 ?-999 ? O4 SO4 D 144 mPHE~D 12 -54.06 -70.51 -54.49 -54.39 -71.29 -53.96 -53.24 -70.57 -56.73 -52.46 -70.16 -57.55 -52.87 -70.51 -55.26 -51.98 -71.67 -54.85 3 0 9.80-999 ?-999 ?-999 ? O4 SO4 D 144 mALA~D 13 -54.42 -71.07 -57.06 -54.94 -71.45 -56.30 -55.19 -69.63 -58.82 -54.78 -69.13 -59.85 -54.85 -71.03 -58.46 -56.06 -71.92 -58.75 2 0 9.82-999 ?-999 ?-999 ? O1 SO4 D 143 mGLN~D 14 -55.91 -68.96 -57.94 -56.19 -69.47 -57.13 -54.98 -66.81 -58.54 -55.02 -65.90 -59.36 -56.24 -67.58 -58.21 -56.94 -66.96 -57.01 2 0 12.40-999 ?-999 ?-999 ? O1 SO4 D 143 mPHE~D 15 -53.87 -67.18 -57.92 -54.01 -67.91 -57.24 -52.10 -66.92 -59.59 -51.78 -66.03 -60.32 -52.57 -66.60 -58.19 -51.55 -67.12 -57.17 3 0 11.25-999 ?-999 ?-999 ? O1 SO4 D 143 mARG~D 16 -52.04 -68.19 -59.95 -52.32 -68.85 -59.25 -52.54 -68.02 -62.33 -52.15 -67.67 -63.44 -51.58 -68.55 -61.28 -51.46 -70.07 -61.46 2 0 7.64-999 ?-999 ?-999 ? O1 SO4 D 143 mALA~D 17 -53.82 -67.99 -61.97 -53.98 -68.33 -61.04 -54.60 -66.13 -63.38 -54.98 -65.82 -64.50 -54.88 -67.50 -62.83 -56.19 -67.47 -62.07 2 0 9.54-999 ?-999 ?-999 ? O1 SO4 D 143 mASN~D 18 -53.94 -65.31 -62.57 -53.48 -65.76 -61.80 -52.86 -63.46 -63.84 -53.21 -62.74 -64.77 -53.89 -63.88 -62.82 -53.74 -63.08 -61.51 2 0 11.94-999 ?-999 ?-999 ? O1 SO4 D 143 mASP~D 19 -51.60 -63.84 -63.65 -51.45 -64.25 -62.75 -50.48 -62.44 -65.66 -50.07 -62.59 -66.81 -50.53 -63.67 -64.67 -50.40 -64.97 -65.48 2 0 10.83-999 ?-999 ?-999 ? O1 SO4 D 143 mARG.D 20 -50.87 -61.24 -65.23 -51.38 -61.24 -64.37 -49.10 -60.12 -66.23 -48.38 -60.66 -65.41 -50.55 -60.04 -65.99 -50.80 -58.71 -65.26 2 0 14.41-999 ?-999 ?-999 ? O1 SO4 D 143 mGLU.D 21 -48.63 -59.57 -67.34 -49.34 -59.25 -67.97 -46.77 -58.26 -66.80 -47.31 -57.20 -67.01 -47.19 -59.46 -67.58 -46.88 -59.28 -69.07 2 0 15.10-999 ?-999 ?-999 ? O1 SO4 D 143 mGLY.D 22 -45.89 -58.42 -65.84 -45.65 -59.37 -65.66 -44.36 -57.93 -64.20 -44.14 -59.11 -64.31 -45.34 -57.28 -65.11-999.99-999.99-999.99 1 0 17.38-999 ?-999 ?-999 ? O1 SO4 D 143 mPRO.D 23 -43.77 -57.21 -63.29 -43.82 -56.21 -63.40 -44.04 -57.96 -61.05 -45.10 -57.40 -61.08 -43.11 -57.90 -62.24 -41.94 -56.99 -61.96 3 0 15.80-999 ?-999 ?-999 ? O1 SO4 D 144 mILE^D 24 -43.65 -58.63 -59.98 -42.74 -59.06 -60.07 -43.69 -58.49 -57.56 -42.50 -58.73 -57.49 -44.49 -58.73 -58.81 -45.26 -60.08 -58.72 3 0 12.81-999 ?-999 ?-999 ? O1 SO4 D 144 mHIS^D 25 -44.40 -57.98 -56.57 -45.36 -57.83 -56.80 -44.54 -58.44 -54.21 -45.76 -58.33 -53.99 -43.84 -57.66 -55.30 -43.94 -56.16 -55.05 3 0 11.84-999 ?-999 ?-999 ? O1 SO4 D 144 mMETD 26 -43.73 -59.22 -53.53 -42.77 -59.16 -53.77 -43.90 -59.46 -51.18 -42.76 -59.47 -50.74 -44.20 -60.09 -52.52 -43.48 -61.44 -52.69 2 0 8.64-999 ?-999 ?-999 ? O1 SO4 D 144 mLEU^D 27 -44.92 -58.88 -50.55 -45.76 -58.83 -51.08 -44.87 -59.53 -48.24 -45.90 -60.21 -48.21 -44.76 -58.37 -49.19 -45.80 -57.30 -48.80 3 0 10.26-999 ?-999 ?-999 ? O1 SO4 D 144 mASN^D 28 -43.81 -59.73 -47.46 -43.13 -59.00 -47.52 -43.65 -60.46 -45.15 -42.77 -59.72 -44.76 -43.66 -60.88 -46.60 -42.34 -61.56 -46.93 2 0 8.60-999 ?-999 ?-999 ? O1 SO4 D 144 mLEU^D 29 -44.62 -60.90 -44.37 -45.32 -61.45 -44.82 -44.55 -61.85 -42.13 -45.57 -62.53 -41.97 -44.61 -60.59 -42.95 -45.84 -59.78 -42.57 3 0 10.56-999 ?-999 ?-999 ? O3 SO4 D 144 mVAL^D 30 -43.37 -62.17 -41.60 -42.66 -61.47 -41.72 -42.96 -63.27 -39.44 -42.20 -62.43 -39.01 -43.15 -63.44 -40.91 -41.92 -64.18 -41.43 3 0 9.68-999 ?-999 ?-999 ? O3 SO4 D 144 mARG^D 31 -43.66 -64.10 -38.68 -44.32 -64.66 -39.18 -43.03 -65.56 -36.78 -43.85 -66.48 -36.68 -43.49 -64.18 -37.24 -44.80 -63.87 -36.55 2 0 12.49-999 ?-999 ?-999 ? O3 SO4 D 144 mLEU^D 32 -41.74 -65.69 -36.47 -41.22 -64.83 -36.43 -41.64 -67.50 -34.85 -41.94 -66.71 -33.97 -41.15 -66.99 -36.20 -39.62 -66.90 -36.28 3 0 12.71-999 ?-999 ?-999 ? O3 SO4 D 144 mARG.D 33 -41.78 -68.82 -34.70 -41.66 -69.35 -35.54 -40.77 -69.62 -32.69 -39.73 -69.60 -33.32 -42.09 -69.40 -33.40 -42.88 -70.71 -33.54 2 0 15.20-999 ?-999 ?-999 ? O3 SO4 D 144 mPRO.D 34 -40.80 -69.81 -31.37 -41.71 -69.84 -30.96 -38.95 -71.38 -30.60 -37.73 -71.54 -30.61 -39.56 -69.97 -30.60 -40.00 -69.71 -29.16 3 0 18.28-999 ?-999 ?-999 ? O3 SO4 D 144 mARG.D 35 -39.81 -72.39 -30.57 -40.77 -72.12 -30.47 -39.84 -74.20 -32.04 -41.03 -74.28 -32.30 -39.38 -73.76 -30.66 -39.99 -74.66 -29.58 2 0 18.78-999 ?-999 ?-999 ? O3 SO4 D 144 mALA.D 36 -38.88 -74.48 -32.92 -37.95 -74.30 -32.59 -39.95 -76.33 -34.15 -39.84 -77.04 -33.16 -39.17 -75.00 -34.25 -37.88 -75.18 -35.02 2 0 15.84-999 ?-999 ?-999 ? O3 SO4 D 144 mALA.D 37 -40.72 -76.65 -35.19 -40.59 -76.06 -35.99 -41.37 -78.89 -36.15 -42.26 -79.38 -36.85 -41.69 -77.76 -35.16 -43.10 -77.23 -35.42 2 0 15.90-999 ?-999 ?-999 ? O3 SO4 D 144 mTYR.D 38 -40.10 -79.29 -36.21 -39.46 -78.80 -35.63 -40.55 -81.60 -36.60 -40.80 -81.71 -35.38 -39.73 -80.39 -37.08 -38.19 -80.54 -37.12 3 0 16.25-999 ?-999 ?-999 ? O3 SO4 D 144 mPRO.D 39 -41.01 -82.49 -37.52 -41.23 -82.14 -38.43 -39.63 -84.24 -36.87 -38.82 -83.34 -37.07 -41.13 -83.91 -37.09 -41.69 -84.49 -38.40 3 0 18.48-999 ?-999 ?-999 ? O4 SO4 D 144 mASP.D 40 -39.19 -85.44 -36.51 -39.88 -86.17 -36.48 -37.37 -84.61 -35.02 -38.06 -84.54 -33.99 -37.74 -85.56 -36.19 -36.77 -85.18 -37.38 2 0 20.96-999 ?-999 ?-999 ? O2 SO4 D 144 mGLU.D 43 -35.40 -80.51 -32.37 -35.85 -81.01 -33.10 -34.20 -78.33 -31.61 -33.66 -77.70 -30.70 -34.74 -79.77 -31.28 -33.60 -80.62 -30.67 2 0 21.75-999 ?-999 ?-999 ? O3 SO4 D 144 mTHR.D 44 -34.34 -77.79 -32.83 -34.82 -78.39 -33.47 -34.70 -75.23 -32.69 -35.85 -75.45 -32.30 -33.80 -76.41 -33.13 -33.52 -76.19 -34.66 2 0 19.23-999 ?-999 ?-999 ? O3 SO4 D 144 mTHR~D 45 -34.18 -74.00 -32.76 -33.21 -73.98 -33.02 -35.62 -72.35 -33.77 -35.22 -72.79 -34.84 -35.00 -72.80 -32.49 -34.21 -71.57 -31.97 2 0 18.21-999 ?-999 ?-999 ? O3 SO4 D 144 mGLY~D 46 -36.58 -71.44 -33.67 -36.76 -71.13 -32.74 -36.37 -70.24 -35.78 -36.34 -70.51 -36.97 -37.28 -70.97 -34.84-999.99-999.99-999.99 1 0 14.89-999 ?-999 ?-999 ? O3 SO4 D 144 mALA~D 47 -35.60 -69.31 -35.22 -35.64 -69.26 -34.22 -33.67 -69.21 -36.76 -33.25 -68.82 -37.84 -34.77 -68.44 -36.05 -34.19 -67.32 -35.22 2 0 14.90-999 ?-999 ?-999 ? O3 SO4 D 144 mGLU~D 48 -33.19 -70.30 -36.15 -33.56 -70.45 -35.23 -32.94 -71.86 -37.98 -32.43 -71.88 -39.10 -32.22 -71.17 -36.81 -31.59 -72.19 -35.84 2 0 15.92-999 ?-999 ?-999 ? O3 SO4 D 144 mALA~D 49 -34.13 -72.37 -37.71 -34.44 -72.23 -36.77 -35.26 -72.18 -39.92 -35.25 -72.63 -41.05 -34.93 -73.07 -38.72 -36.19 -73.61 -38.11 2 0 13.15-999 ?-999 ?-999 ? O3 SO4 D 144 mTYR~D 50 -35.57 -70.91 -39.67 -35.60 -70.66 -38.70 -34.57 -69.75 -41.54 -34.58 -69.84 -42.76 -35.83 -69.99 -40.76 -36.35 -68.66 -40.24 3 0 10.48-999 ?-999 ?-999 ? O3 SO4 D 144 mALA~D 51 -33.47 -69.46 -40.86 -33.59 -69.41 -39.87 -31.78 -70.39 -42.46 -31.14 -70.16 -43.49 -32.19 -69.22 -41.55 -31.09 -68.91 -40.56 2 0 12.71-999 ?-999 ?-999 ? O3 SO4 D 144 mALA~D 52 -32.15 -71.61 -42.09 -32.52 -71.68 -41.16 -32.71 -72.47 -44.31 -32.06 -72.33 -45.33 -32.01 -72.76 -42.99 -32.59 -74.01 -42.38 2 0 12.61-999 ?-999 ?-999 ? O3 SO4 D 144 mTYR~D 53 -34.03 -72.35 -44.28 -34.42 -72.55 -43.38 -34.15 -70.92 -46.29 -34.02 -71.08 -47.49 -34.82 -71.98 -45.46 -36.16 -71.46 -45.00 3 0 -8.95-999 ?-999 ?-999 ? O3 SO4 D 144s mGLY~D 54 -33.72 -69.84 -45.65 -33.93 -69.83 -44.68 -31.76 -69.22 -47.11 -31.59 -68.93 -48.31 -33.01 -68.76 -46.35-999.99-999.99-999.99 1 0 10.03-999 ?-999 ?-999 ? O3 SO4 D 144 mARG~D 55 -30.88 -69.93 -46.40 -31.13 -70.06 -45.45 -29.98 -71.37 -48.20 -29.27 -71.36 -49.19 -29.66 -70.47 -47.01 -28.82 -71.24 -45.97 2 0 13.25-999 ?-999 ?-999 ? O3 SO4 D 144 mASP~D 56 -31.07 -72.11 -48.10 -31.58 -71.98 -47.25 -32.30 -72.38 -50.26 -32.11 -72.71 -51.42 -31.46 -73.04 -49.15 -32.23 -74.22 -48.56 2 0 11.91-999 ?-999 ?-999 ? O3 SO4 D 144 mSER~D 57 -33.23 -71.49 -49.91 -33.29 -71.31 -48.93 -33.37 -69.87 -51.89 -33.67 -69.86 -53.08 -34.09 -70.85 -50.93 -35.22 -70.04 -50.30 2 0 9.12-999 ?-999 ?-999 ? O3 SO4 D 144 mGLY~D 58 -32.40 -69.11 -51.38 -32.20 -69.30 -50.42 -31.28 -68.58 -53.55 -31.79 -68.12 -54.56 -31.70 -68.07 -52.17-999.99-999.99-999.99 1 0 11.70-999 ?-999 ?-999 ? O3 SO4 D 144 mPRO~D 59 -30.35 -69.54 -53.59 -30.05 -69.84 -52.68 -30.86 -70.30 -55.91 -30.66 -69.89 -57.04 -29.81 -70.10 -54.83 -29.24 -71.45 -54.39 3 0 14.41-999 ?-999 ?-999 ? O3 SO4 D 144 mVAL~D 60 -31.96 -70.93 -55.56 -31.97 -71.29 -54.63 -33.60 -69.68 -56.90 -33.55 -69.28 -58.06 -33.06 -71.07 -56.49 -34.18 -71.94 -55.88 3 0 12.11-999 ?-999 ?-999 ? O2 SO4 D 144 mPHE~D 61 -34.07 -68.91 -55.93 -34.01 -69.32 -55.02 -33.66 -66.71 -57.03 -34.10 -66.05 -57.96 -34.62 -67.59 -56.21 -35.02 -66.94 -54.87 3 0 10.93-999 ?-999 ?-999 ? O1 SO4 D 144 mGLU~D 62 -32.36 -66.71 -56.73 -32.14 -67.29 -55.94 -31.41 -66.32 -58.97 -31.42 -65.47 -59.86 -31.35 -65.93 -57.51 -29.90 -66.13 -57.03 2 0 14.60-999 ?-999 ?-999 ? O1 SO4 D 144 mARG~D 63 -31.47 -67.63 -59.18 -31.54 -68.17 -58.35 -32.62 -67.90 -61.40 -32.45 -67.68 -62.60 -31.43 -68.22 -60.51 -31.38 -69.72 -60.35 2 0 15.98-999 ?-999 ?-999 ? O1 SO4 D 144 mLEU~D 64 -33.82 -67.93 -60.81 -33.78 -68.21 -59.85 -35.35 -66.09 -61.47 -36.37 -65.64 -61.99 -35.06 -67.60 -61.50 -36.22 -68.36 -60.89 3 0 14.12-999 ?-999 ?-999 ? O1 SO4 D 144 mGLY~D 65 -34.45 -65.32 -60.86 -33.78 -65.83 -60.32 -35.24 -63.13 -59.93 -35.57 -61.96 -60.11 -34.47 -63.87 -60.99-999.99-999.99-999.99 1 0 14.83-999 ?-999 ?-999 ? O1 SO4 D 144 mGLY.D 66 -35.53 -63.80 -58.81 -35.35 -64.78 -58.85 -34.98 -62.26 -57.03 -33.81 -62.60 -57.13 -36.07 -63.12 -57.64-999.99-999.99-999.99 1 0 11.87-999 ?-999 ?-999 ? O1 SO4 D 144 mLYS^D 67 -35.35 -61.16 -56.41 -36.32 -60.95 -56.49 -35.14 -59.67 -54.53 -36.31 -59.28 -54.69 -34.39 -60.33 -55.67 -33.63 -59.32 -56.58 2 0 13.56-999 ?-999 ?-999 ? O1 SO4 D 144 mVAL^D 68 -34.52 -59.60 -53.35 -33.63 -60.04 -53.33 -34.84 -57.42 -52.31 -33.72 -56.98 -52.10 -35.13 -58.91 -52.21 -34.64 -59.42 -50.88 3 0 13.13-999 ?-999 ?-999 ? O1 SO4 D 144 mVAL^D 69 -35.88 -56.65 -52.62 -36.75 -57.14 -52.62 -35.60 -54.40 -51.69 -34.71 -53.57 -51.63 -35.78 -55.24 -52.94 -37.04 -54.79 -53.63 3 0 15.75-999 ?-999 ?-999 ? O1 SO4 D 144 mTRP^D 70 -36.46 -54.62 -50.70 -37.08 -55.38 -50.86 -36.67 -54.75 -48.32 -37.18 -55.88 -48.48 -36.48 -53.82 -49.49 -37.61 -52.79 -49.56 3 0 16.50-999 ?-999 ?-999 ? O1 SO4 D 144 mGLN^D 71 -36.26 -54.29 -47.15 -35.88 -53.36 -47.19 -36.05 -54.17 -44.73 -35.05 -53.44 -44.70 -36.35 -55.08 -45.93 -35.40 -56.31 -46.02 2 0 15.85-999 ?-999 ?-999 ? O3 SO4 D 144 mGLY^D 72 -36.95 -54.20 -43.76 -37.74 -54.78 -43.94 -36.88 -54.27 -41.27 -37.29 -55.44 -41.31 -36.76 -53.44 -42.53-999.99-999.99-999.99 1 0 18.02-999 ?-999 ?-999 ? O3 SO4 D 144 mGLN.D 73 -36.54 -53.63 -40.16 -36.27 -52.68 -40.29 -37.73 -53.73 -38.08 -37.87 -52.52 -37.91 -36.57 -54.26 -38.88 -35.29 -53.96 -38.15 2 0 18.96-999 ?-999 ?-999 ? O3 SO4 D 144 mPHE.D 74 -38.57 -54.64 -37.59 -38.32 -55.59 -37.78 -39.32 -53.49 -35.61 -38.54 -53.98 -34.81 -39.74 -54.26 -36.83 -40.52 -55.48 -36.38 3 0 17.47-999 ?-999 ?-999 ? O3 SO4 C 143 mGLU.D 75 -39.87 -52.30 -35.46 -40.46 -52.03 -36.22 -40.92 -51.29 -33.48 -40.92 -51.53 -32.28 -39.63 -51.47 -34.30 -39.09 -50.12 -34.76 2 0 15.83-999 ?-999 ?-999 ? O4 SO4 C 143 mLEU.D 76 -42.01 -50.89 -34.13 -41.90 -50.77 -35.11 -44.52 -50.90 -34.25 -44.48 -50.86 -35.48 -43.27 -50.65 -33.41 -43.29 -49.21 -32.89 3 0 13.02-999 ?-999 ?-999 ? O4 SO4 C 143 mMETD 77 -45.62 -51.16 -33.56 -45.48 -51.29 -32.58 -47.74 -50.02 -33.86 -48.62 -50.10 -33.02 -46.92 -51.24 -34.22 -47.65 -52.50 -33.75 2 0 11.47-999 ?-999 ?-999 ? O4 SO4 C 143 mLEU.D 78 -47.45 -48.89 -34.49 -46.74 -48.98 -35.19 -49.67 -47.65 -34.39 -50.44 -47.16 -33.55 -48.13 -47.63 -34.15 -47.44 -46.49 -34.90 3 0 7.89-999 ?-999 ?-999 ? O4 SO4 C 143 mILE.D 79 -50.14 -48.21 -35.49 -49.45 -48.43 -36.19 -51.75 -49.92 -35.90 -51.13 -50.48 -36.79 -51.57 -48.45 -35.63 -52.24 -47.64 -36.76 3 0 -7.25-999 ?-999 ?-999 ? O2 SO4 C 143s mGLY.D 80 -52.62 -50.53 -35.12 -53.13 -49.93 -34.51 -52.87 -52.64 -33.80 -52.66 -52.00 -32.77 -52.79 -51.97 -35.17-999.99-999.99-999.99 1 0 10.61-999 ?-999 ?-999 ? O2 SO4 C 143 mPRO.D 81 -53.17 -53.94 -33.77 -53.31 -54.35 -34.68 -51.94 -54.98 -31.94 -51.07 -55.48 -32.64 -53.30 -54.69 -32.55 -53.95 -55.98 -33.01 3 0 14.12-999 ?-999 ?-999 ? O2 SO4 C 143 mGLN.D 82 -51.78 -54.69 -30.65 -52.59 -54.32 -30.21 -50.02 -56.36 -30.05 -48.81 -56.61 -30.14 -50.49 -54.89 -29.97 -50.55 -54.40 -28.52 2 0 15.66-999 ?-999 ?-999 ? O4 SO4 C 143 mASP.D 83 -50.96 -57.32 -30.06 -51.88 -56.97 -29.90 -49.71 -58.97 -31.45 -48.65 -59.61 -31.32 -50.66 -58.76 -30.27 -51.95 -59.55 -30.53 2 0 18.89-999 ?-999 ?-999 ? O2 SO4 C 143 mGLU.D 84 -50.07 -58.41 -32.61 -50.94 -57.93 -32.56 -47.86 -57.95 -33.62 -47.71 -56.82 -33.12 -49.25 -58.51 -33.83 -49.87 -57.76 -35.02 2 0 17.59-999 ?-999 ?-999 ? O2 SO4 C 143 mHIS.D 85 -46.86 -58.73 -34.03 -47.14 -59.65 -34.30 -44.68 -59.17 -34.97 -44.70 -60.39 -34.78 -45.48 -58.25 -34.05 -44.94 -58.08 -32.61 3 0 18.42-999 ?-999 ?-999 ? O2 SO4 C 143 mTRP.D 86 -44.04 -58.62 -35.99 -44.00 -57.62 -35.98 -41.98 -59.49 -36.78 -41.40 -58.50 -36.39 -43.46 -59.43 -37.02 -43.79 -58.84 -38.36 3 0 15.24-999 ?-999 ?-999 ? O3 SO4 D 144 mASP.D 87 -41.40 -60.66 -36.99 -42.02 -61.38 -37.31 -39.21 -60.60 -38.07 -38.02 -60.34 -38.02 -39.98 -60.87 -36.78 -39.74 -62.30 -36.26 2 0 14.79-999 ?-999 ?-999 ? O3 SO4 D 144 mHIS^D 88 -39.89 -60.66 -39.22 -40.83 -60.96 -39.10 -40.24 -59.59 -41.47 -41.37 -60.00 -41.68 -39.29 -60.32 -40.54 -38.83 -61.58 -41.25 3 0 12.57-999 ?-999 ?-999 ? O3 SO4 D 144 mVAL^D 89 -39.76 -58.51 -42.06 -38.82 -58.27 -41.80 -39.71 -57.49 -44.22 -38.63 -56.90 -44.11 -40.56 -57.77 -42.99 -41.01 -56.44 -42.38 3 0 13.03-999 ?-999 ?-999 ? O3 SO4 D 144 mPHE^D 90 -40.18 -57.90 -45.39 -41.06 -58.37 -45.36 -40.24 -57.81 -47.87 -41.30 -58.45 -47.86 -39.41 -57.66 -46.61 -38.21 -58.59 -46.66 3 0 12.30-999 ?-999 ?-999 ? O3 SO4 D 144 mILE^D 91 -39.76 -57.20 -48.94 -38.90 -56.71 -48.80 -39.50 -57.92 -51.21 -38.44 -57.37 -51.48 -40.44 -57.27 -50.22 -40.84 -55.89 -50.73 3 0 11.76-999 ?-999 ?-999 ? O1 SO4 D 144 mALA^D 92 -39.89 -59.08 -51.75 -40.74 -59.43 -51.37 -39.79 -59.43 -54.12 -41.01 -59.34 -54.20 -39.15 -59.76 -52.80 -39.21 -61.21 -52.59 2 0 10.21-999 ?-999 ?-999 ? O1 SO4 D 144 mGLU^D 93 -38.97 -59.24 -55.14 -38.00 -59.35 -54.91 -39.20 -60.11 -57.36 -38.13 -60.69 -57.29 -39.46 -58.92 -56.48 -38.72 -57.67 -57.04 2 0 12.12-999 ?-999 ?-999 ? O1 SO4 D 144 mTYR^D 94 -40.18 -60.49 -58.18 -41.05 -60.01 -58.02 -40.40 -60.91 -60.51 -41.27 -60.08 -60.56 -40.00 -61.51 -59.20 -40.84 -62.74 -58.91 3 0 11.79-999 ?-999 ?-999 ? O1 SO4 D 144 mPRO.D 95 -39.73 -61.29 -61.59 -39.03 -62.00 -61.45 -41.31 -61.21 -63.48 -41.74 -60.63 -64.45 -40.02 -60.70 -62.87 -38.85 -61.16 -63.73 3 0 15.09-999 ?-999 ?-999 ? O1 SO4 D 144 mSER~D 96 -41.90 -62.27 -62.96 -41.44 -62.68 -62.17 -43.86 -63.70 -62.61 -43.22 -64.36 -61.80 -43.15 -62.76 -63.55 -42.85 -63.48 -64.86 2 0 12.98-999 ?-999 ?-999 ? O1 SO4 D 143 mVAL~D 97 -45.18 -63.80 -62.73 -45.61 -63.18 -63.39 -45.35 -66.14 -62.23 -45.37 -67.02 -61.39 -45.89 -64.76 -61.91 -47.37 -64.78 -62.19 3 0 10.58-999 ?-999 ?-999 ? O1 SO4 D 143 mALA~D 98 -44.89 -66.32 -63.46 -44.94 -65.50 -64.03 -43.03 -67.94 -63.30 -42.78 -69.08 -62.99 -44.37 -67.59 -63.93 -44.23 -67.54 -65.41 2 0 8.16-999 ?-999 ?-999 ? O1 SO4 D 143 mALA~D 99 -42.17 -66.96 -63.13 -42.45 -66.08 -63.52 -41.20 -67.66 -61.03 -40.63 -68.62 -60.58 -40.92 -67.18 -62.43 -40.15 -65.93 -62.37 2 0 10.79-999 ?-999 ?-999 ? O3 SO4 D 143 mPHE~D 100 -42.12 -67.01 -60.35 -42.52 -66.23 -60.82 -42.96 -68.85 -58.96 -42.54 -69.61 -58.13 -42.47 -67.43 -59.01 -43.55 -66.52 -58.45 3 0 8.65-999 ?-999 ?-999 ? O1 SO4 D 144 mVAL~D 101 -43.88 -69.22 -59.83 -44.14 -68.51 -60.49 -43.36 -71.59 -59.98 -43.27 -72.55 -59.23 -44.45 -70.57 -59.80 -45.52 -70.77 -60.88 3 0 8.00-999 ?-999 ?-999 ? O1 SO4 D 143 mGLU~D 102 -42.52 -71.36 -60.98 -42.70 -70.51 -61.48 -40.48 -72.53 -60.13 -39.93 -73.62 -60.00 -41.43 -72.27 -61.32 -40.67 -71.76 -62.56 2 0 8.31-999 ?-999 ?-999 ? O3 SO4 D 143 mMETD 103 -40.31 -71.53 -59.26 -40.72 -70.67 -59.55 -40.32 -72.65 -57.05 -39.71 -73.57 -56.52 -39.60 -71.69 -57.99 -39.47 -70.35 -57.29 2 0 8.60-999 ?-999 ?-999 ? O2 SO4 D 144 mILE~D 104 -41.61 -72.45 -56.84 -42.00 -71.68 -57.34 -42.30 -74.76 -56.31 -42.56 -75.61 -55.49 -42.37 -73.31 -55.92 -43.87 -72.99 -55.90 3 0 -6.06-999 ?-999 ?-999 ? O2 SO4 D 144s mARG~D 105 -41.98 -75.05 -57.56 -41.73 -74.26 -58.12 -40.63 -77.01 -58.04 -40.50 -78.21 -58.20 -41.99 -76.40 -58.04 -42.50 -76.41 -59.46 2 0 -9.41-999 ?-999 ?-999 ? O2 SO4 D 144s mASP~D 106 -39.60 -76.21 -57.83 -39.84 -75.25 -57.69 -38.00 -77.69 -56.67 -38.24 -77.35 -55.51 -38.24 -76.71 -57.83 -37.26 -75.55 -57.73 2 0 10.66-999 ?-999 ?-999 ? O2 SO4 D 144 mPRO~D 107 -37.51 -78.90 -56.97 -37.54 -79.12 -57.95 -36.31 -79.19 -54.80 -36.71 -79.43 -53.67 -37.00 -79.84 -55.99 -35.98 -80.64 -56.81 3 0 12.18-999 ?-999 ?-999 ? O2 SO4 D 144 mVAL~D 108 -35.28 -78.40 -55.07 -35.10 -78.24 -56.04 -35.40 -76.96 -53.16 -35.38 -77.08 -51.95 -34.49 -77.82 -54.00 -33.32 -76.94 -54.49 3 0 11.74-999 ?-999 ?-999 ? O2 SO4 D 144 mTYR~D 109 -36.22 -76.11 -53.78 -36.15 -76.10 -54.78 -38.04 -76.17 -52.22 -38.06 -76.09 -51.01 -37.14 -75.26 -53.02 -38.00 -74.34 -53.89 3 0 -7.99-999 ?-999 ?-999 ? O2 SO4 D 144s mARG~D 110 -38.76 -77.04 -52.91 -38.59 -77.02 -53.89 -39.13 -78.58 -50.97 -39.82 -78.62 -49.97 -39.71 -77.95 -52.26 -40.21 -79.04 -53.24 2 0 7.96-999 ?-999 ?-999 ? O2 SO4 D 144 mGLU~D 111 -37.88 -79.03 -50.97 -37.42 -78.97 -51.86 -36.97 -78.46 -48.70 -37.20 -78.65 -47.53 -37.26 -79.56 -49.74 -35.98 -80.37 -50.04 2 0 10.43-999 ?-999 ?-999 ? O2 SO4 D 144 mALA~D 112 -36.47 -77.32 -49.13 -36.35 -77.28 -50.13 -37.33 -75.50 -47.56 -37.15 -74.78 -46.59 -36.15 -76.23 -48.22 -35.31 -75.21 -48.94 2 0 9.14-999 ?-999 ?-999 ? O2 SO4 D 144 mVAL~D 113 -38.54 -75.64 -48.11 -38.57 -76.21 -48.93 -40.07 -75.78 -46.28 -40.68 -75.24 -45.37 -39.69 -75.00 -47.51 -40.88 -74.93 -48.46 3 0 6.06-999 ?-999 ?-999 ? O2 SO4 D 144 mLYS~D 114 -39.69 -77.06 -46.23 -39.25 -77.38 -47.06 -39.38 -77.16 -43.81 -40.01 -77.18 -42.75 -39.93 -77.89 -45.04 -39.30 -79.29 -45.21 2 0 9.23-999 ?-999 ?-999 ? O2 SO4 D 144 mHIS~D 115 -38.25 -76.49 -43.97 -37.83 -76.58 -44.87 -38.60 -74.54 -42.51 -38.91 -74.34 -41.34 -37.68 -75.69 -42.89 -36.29 -75.15 -43.27 3 0 9.95-999 ?-999 ?-999 ? O3 SO4 D 144 mARG~D 116 -39.05 -73.78 -43.49 -38.71 -74.03 -44.40 -41.21 -73.19 -42.58 -41.69 -72.62 -41.62 -39.96 -72.66 -43.23 -40.29 -71.92 -44.54 2 0 -6.91-999 ?-999 ?-999 ? O3 SO4 D 144s mGLN~D 117 -41.73 -74.29 -43.11 -41.21 -74.67 -43.86 -42.85 -75.05 -41.07 -43.80 -74.83 -40.32 -42.98 -74.85 -42.59 -43.37 -76.14 -43.36 2 0 8.15-999 ?-999 ?-999 ? O4 SO4 D 144 mALA~D 118 -41.64 -75.39 -40.64 -40.95 -75.45 -41.37 -40.97 -74.46 -38.37 -41.01 -74.53 -37.16 -41.34 -75.68 -39.24 -40.22 -76.70 -39.18 2 0 11.40-999 ?-999 ?-999 ? O3 SO4 D 144 mALA~D 119 -40.60 -73.34 -38.98 -40.70 -73.38 -39.98 -41.19 -71.15 -37.98 -41.11 -70.44 -37.00 -40.11 -72.18 -38.25 -38.96 -71.54 -39.01 2 0 11.05-999 ?-999 ?-999 ? O3 SO4 D 144 mVAL^D 120 -42.18 -71.06 -38.87 -42.18 -71.79 -39.55 -44.33 -70.25 -37.88 -45.03 -71.25 -38.04 -43.16 -69.97 -38.82 -43.78 -69.70 -40.19 3 0 9.80-999 ?-999 ?-999 ? O3 SO4 D 144 mGLU^D 121 -44.54 -69.35 -36.91 -43.80 -68.69 -36.80 -46.93 -68.71 -36.82 -48.07 -69.16 -36.70 -45.76 -69.35 -36.07 -45.53 -68.59 -34.77 2 0 12.87-999 ?-999 ?-999 ? O3 SO4 D 144 mASP^D 122 -46.65 -67.64 -37.58 -45.70 -67.33 -37.53 -47.04 -66.12 -39.46 -46.03 -65.47 -39.17 -47.68 -67.01 -38.42 -48.63 -66.18 -37.56 2 0 11.44-999 ?-999 ?-999 ? O4 SO4 D 144 mSER^D 123 -47.64 -66.08 -40.65 -48.48 -66.62 -40.69 -48.17 -64.50 -42.50 -49.35 -64.76 -42.33 -47.10 -65.33 -41.81 -46.48 -66.29 -42.84 2 0 8.98-999 ?-999 ?-999 ? O3 SO4 D 144 mARG^D 124 -47.74 -63.48 -43.24 -46.84 -63.15 -42.97 -47.66 -62.76 -45.60 -46.46 -62.40 -45.54 -48.53 -62.91 -44.34 -49.10 -61.54 -43.99 2 0 9.47-999 ?-999 ?-999 ? O4 SO4 D 144 mLEU^D 125 -48.28 -63.01 -46.75 -49.25 -63.26 -46.67 -48.56 -62.30 -49.00 -49.54 -62.93 -49.39 -47.59 -62.91 -48.02 -47.08 -64.29 -48.44 3 0 -7.15-999 ?-999 ?-999 ? O1 SO4 D 144s mILE^D 126 -48.33 -61.04 -49.35 -47.47 -60.67 -49.00 -48.67 -60.05 -51.54 -47.52 -59.62 -51.63 -49.26 -60.29 -50.18 -49.53 -58.92 -49.59 3 0 9.80-999 ?-999 ?-999 ? O1 SO4 D 144 mARG^D 127 -49.47 -60.28 -52.58 -50.38 -60.61 -52.35 -49.33 -58.63 -54.37 -50.49 -58.25 -54.31 -48.99 -60.05 -53.94 -49.61 -61.06 -54.91 2 0 10.42-999 ?-999 ?-999 ? O1 SO4 D 144 mLEU^D 128 -48.34 -57.85 -54.81 -47.46 -58.31 -54.88 -48.04 -56.11 -56.55 -46.95 -56.54 -56.88 -48.57 -56.45 -55.17 -47.85 -55.58 -54.15 3 0 13.71-999 ?-999 ?-999 ? O1 SO4 D 144 mLYS.D 129 -48.79 -55.33 -57.35 -49.71 -55.16 -57.00 -47.67 -53.46 -58.34 -48.38 -52.52 -58.21 -48.27 -54.80 -58.63 -49.37 -54.60 -59.68 2 0 16.49-999 ?-999 ?-999 ? O1 SO4 D 144 mPRO.D 130 -46.35 -53.36 -58.30 -45.86 -54.19 -58.54 -46.09 -50.94 -58.78 -46.33 -51.11 -59.95 -45.70 -52.11 -57.92 -44.23 -52.41 -58.18 3 0 18.06-999 ?-999 ?-999 ? O1 SO4 D 144 mLEU.D 131 -46.10 -49.75 -58.21 -45.82 -49.76 -57.25 -45.39 -47.48 -58.83 -44.40 -47.66 -58.10 -46.50 -48.54 -58.92 -47.77 -48.00 -58.28 3 0 21.22-999 ?-999 ?-999 ? O3 SO4 C 143 mLYS.D 132 -45.56 -46.37 -59.56 -46.34 -46.42 -60.18 -44.95 -44.51 -58.05 -46.12 -44.20 -57.74 -44.66 -45.19 -59.42 -44.83 -44.17 -60.59 2 0 21.21-999 ?-999 ?-999 ? O3 SO4 C 143 mPRO.D 133 -43.90 -44.30 -57.20 -43.07 -44.78 -57.45 -44.68 -42.00 -56.18 -44.35 -41.24 -57.10 -44.02 -43.41 -56.00 -42.55 -43.25 -55.55 3 0 17.95-999 ?-999 ?-999 ? O3 SO4 C 143