HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 11-MAY-01 1IN0 COMPND YAJQ PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 SYNONYM: HI1034; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HAEMOPHILUS INFLUENZAE; SOURCE 3 ORGANISM_TAXID: 727; SOURCE 4 GENE: YAJQ; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562 AUTHOR A.TEPLYAKOV,G.L.GILLILAND,STRUCTURE 2 FUNCTION PROJECT (S2F) HET HG A 202 1 HET NA A 203 1 HET HG B 201 1 HET HG B 202 1 HET NA B 203 1 HET MMC A 201 2 SITE 1 AC1 4 CYS A 69 ILE A 74 LEU A 79 MMC A 201 SITE 1 AC2 5 THR A 123 HOH A 205 ASP B 31 HOH B 205 SITE 1 AC3 3 ALA B 18 LEU B 65 CYS B 69 SITE 1 AC4 3 CYS B 69 ILE B 74 LEU B 79 SITE 1 AC5 5 ASP A 31 HOH A 207 HOH A 213 THR B 123 SITE 1 AC6 4 LEU A 65 CYS A 69 LEU A 79 HG A 202 mPRO.A 2 25.34 28.04 -32.53 25.06 27.84 -33.47 24.71 28.08 -30.05 23.53 27.87 -30.32 25.75 28.35 -31.14 26.05 29.86 -31.11 3 0 32.92-999 ?-999 ?-999 ? HG HG A 202 mSER^A 3 25.15 28.14 -28.80 26.12 28.34 -28.71 24.74 28.66 -26.42 25.88 29.11 -26.33 24.24 27.94 -27.68 24.16 26.44 -27.35 2 0 29.38-999 ?-999 ?-999 ? HG HG A 202 mPHE^A 4 23.89 28.59 -25.41 23.05 28.13 -25.69 23.11 28.36 -23.10 22.03 27.91 -23.45 24.09 29.08 -24.06 23.88 30.60 -23.94 3 0 25.65-999 ?-999 ?-999 ? HG HG A 202 mASP^A 5 23.57 28.17 -21.89 24.51 28.49 -21.78 22.09 28.64 -19.93 22.56 29.75 -19.58 22.80 27.59 -20.80 23.70 26.67 -19.95 2 0 22.71-999 ?-999 ?-999 ? HG HG A 202 mILE^A 6 20.83 28.28 -19.60 20.47 27.46 -20.04 20.33 28.33 -17.34 20.17 27.08 -17.40 20.11 29.12 -18.65 18.63 29.28 -18.91 3 0 19.80-999 ?-999 ?-999 ? HG HG A 202 mVAL^A 7 20.77 28.97 -16.27 20.94 29.95 -16.42 20.35 29.10 -13.82 19.95 30.28 -13.93 20.96 28.27 -14.98 22.39 27.80 -14.67 3 0 16.77-999 ?-999 ?-999 ? HG HG A 202 mSER.A 8 20.20 28.47 -12.65 20.48 27.51 -12.68 20.46 28.59 -10.24 20.16 27.56 -9.65 19.66 29.14 -11.44 18.20 28.90 -11.11 2 0 13.04-999 ?-999 ?-999 ? HG HG A 202 mGLU.A 9 21.56 29.28 -10.01 21.70 30.09 -10.57 22.38 29.59 -7.72 22.11 30.79 -7.75 22.46 28.77 -8.98 23.86 28.77 -9.61 2 0 11.80-999 ?-999 ?-999 ? HG HG A 202 mILE.A 10 22.60 28.93 -6.59 22.82 27.96 -6.67 23.81 29.63 -4.62 24.38 28.54 -4.45 22.48 29.75 -5.33 21.27 29.17 -4.58 3 0 8.65-999 ?-999 ?-999 ? HG HG A 202 mTHR~A 11 24.44 30.75 -4.29 23.99 31.61 -4.54 25.45 30.50 -2.09 25.21 31.53 -1.43 25.73 30.60 -3.58 26.70 31.71 -3.99 2 0 9.47-999 ?-999 ?-999 ? HG HG A 202 mLEU~A 12 25.36 29.26 -1.61 25.46 28.55 -2.30 25.92 29.93 0.75 25.49 30.31 1.83 25.14 28.99 -0.19 25.60 27.56 0.09 3 0 9.07-999 ?-999 ?-999 ? HG HG A 202 mHIS~A 13 27.14 30.30 0.39 27.38 29.93 -0.51 27.30 32.43 1.37 27.16 32.97 2.47 28.05 31.12 1.11 29.29 31.39 0.23 3 0 10.61-999 ?-999 ?-999 ? HG HG A 202 mGLU~A 14 26.75 32.92 0.26 26.89 32.43 -0.60 24.74 33.94 1.31 24.27 34.91 1.92 26.00 34.16 0.45 25.69 34.77 -0.90 2 0 7.92-999 ?-999 ?-999 ? HG HG A 202 mVAL~A 15 24.16 32.74 1.29 24.62 32.05 0.73 23.19 32.39 3.58 22.40 32.80 4.47 22.96 32.49 2.04 22.27 31.22 1.53 3 0 5.63-999 ?-999 ?-999 ? HG HG A 202 mARG~A 16 24.30 31.78 3.96 24.88 31.50 3.20 24.95 32.92 5.93 24.56 33.26 7.04 24.67 31.53 5.34 25.80 30.55 5.49 2 0 7.97-999 ?-999 ?-999 ? C MMC A 201 mASN~A 17 25.53 33.74 5.05 25.75 33.35 4.16 24.53 35.85 5.74 24.43 36.47 6.80 25.82 35.11 5.44 26.78 35.80 4.49 2 0 8.47-999 ?-999 ?-999 ? C MMC A 201 mALA~A 18 23.56 35.72 4.86 23.79 35.14 4.08 21.58 35.85 6.31 20.97 36.63 7.03 22.26 36.36 5.03 21.40 36.14 3.80 2 0 5.01-999 ?-999 ?-999 ? HG MMC A 201 mVAL~A 19 21.59 34.59 6.65 22.11 34.06 5.98 21.60 34.47 9.11 20.89 34.76 10.09 20.97 33.99 7.81 20.97 32.46 7.63 3 0 5.74-999 ?-999 ?-999 ? C MMC A 201 mGLU~A 20 22.94 34.64 9.08 23.39 34.34 8.24 23.15 36.64 10.43 22.67 36.88 11.53 23.66 35.22 10.22 25.17 35.30 10.01 2 0 9.27-999 ?-999 ?-999 ? C MMC A 201 mASN~A 21 23.15 37.46 9.35 23.52 37.10 8.49 21.23 38.79 10.16 20.89 39.56 11.05 22.63 38.80 9.53 22.68 39.56 8.24 2 0 8.71-999 ?-999 ?-999 ? HG MMC A 201 mALA~A 22 20.36 37.96 9.64 20.76 37.40 8.91 18.92 37.36 11.50 18.05 37.91 12.18 18.99 37.83 10.04 18.26 36.88 9.12 2 0 7.49-999 ?-999 ?-999 ? HG MMC A 201 mASN~A 23 19.79 36.48 11.94 20.40 36.10 11.24 20.29 37.32 14.23 19.81 37.52 15.35 19.80 36.15 13.39 20.72 34.95 13.70 2 0 10.55-999 ?-999 ?-999 ? C MMC A 201 mARG~A 24 21.20 38.17 13.70 21.54 37.95 12.79 20.44 40.29 14.63 20.32 40.93 15.68 21.61 39.32 14.50 22.89 40.01 14.04 2 0 12.69-999 ?-999 ?-999 ? HG MMC A 201 mVAL~A 25 19.66 40.47 13.56 19.90 39.94 12.75 17.51 40.89 14.69 16.93 41.56 15.53 18.53 41.42 13.67 17.86 41.63 12.29 3 0 12.09-999 ?-999 ?-999 ? HG MMC A 201 mLEU~A 26 17.26 39.61 14.58 17.84 39.16 13.90 16.60 38.97 16.83 15.65 39.10 17.57 16.29 38.89 15.32 16.18 37.40 15.01 3 0 12.01-999 ?-999 ?-999 ? NA NA B 203 mSER~A 27 17.86 38.87 17.19 18.51 38.76 16.43 18.11 40.33 19.17 18.50 40.51 20.32 18.21 38.93 18.59 19.63 38.34 18.73 2 0 12.57-999 ?-999 ?-999 ? NA NA B 203 mTHR.A 28 17.71 41.35 18.42 17.46 41.12 17.48 16.23 43.23 18.87 15.90 44.40 19.07 17.66 42.69 18.99 18.64 43.65 18.26 2 0 9.58-999 ?-999 ?-999 ? NA NA A 203 mARG.A 29 15.33 42.38 18.41 15.70 41.47 18.24 13.18 42.80 19.50 12.97 41.85 20.27 13.93 42.74 18.17 13.35 41.77 17.14 2 0 8.82-999 ?-999 ?-999 ? NA NA B 203 mTYR~A 30 12.75 44.02 19.83 12.98 44.71 19.14 10.82 43.40 21.15 10.51 42.85 22.21 12.02 44.34 21.04 11.63 45.82 20.94 3 0 7.12-999 ?-999 ?-999 ? NA NA B 203 mASP~A 31 10.14 43.18 20.01 10.57 43.55 19.19 9.05 40.94 20.13 8.06 40.23 20.43 8.88 42.43 20.00 8.05 42.84 18.81 2 0 -3.72-999 ?-999 ?-999 ? NA NA B 203s mPHE~A 32 10.31 40.48 19.96 11.00 41.16 19.71 11.22 38.79 21.54 11.65 37.67 21.78 10.59 39.07 20.15 11.44 38.43 19.06 3 0 4.90-999 ?-999 ?-999 ? NA NA B 203 mARG~A 33 11.42 39.79 22.37 11.17 40.70 22.03 11.07 38.50 24.46 9.87 38.72 24.56 11.97 39.46 23.69 12.17 40.69 24.55 2 0 6.41-999 ?-999 ?-999 ? NA NA B 203 mGLY.A 34 11.66 37.42 24.92 12.63 37.34 24.69 10.13 35.51 24.80 9.24 34.80 25.30 10.91 36.43 25.71-999.99-999.99-999.99 1 0 7.63-999 ?-999 ?-999 ? NA NA B 203 mVAL.A 35 10.45 35.51 23.50 11.23 36.09 23.26 10.60 33.73 21.78 11.63 34.18 21.23 9.70 34.70 22.53 9.08 35.59 21.43 3 0 6.90-999 ?-999 ?-999 ? NA NA B 203 mGLU.A 36 10.16 32.47 21.69 9.30 32.26 22.16 10.95 31.95 19.45 9.85 32.17 18.92 11.00 31.53 20.93 10.53 30.10 21.05 2 0 10.21-999 ?-999 ?-999 ? NA NA B 203 mALA^A 37 12.09 32.00 18.83 12.86 31.78 19.43 13.48 31.90 16.85 14.58 32.24 17.32 12.15 32.37 17.38 12.02 33.88 17.42 2 0 10.90-999 ?-999 ?-999 ? NA NA B 203 mVAL^A 38 13.45 31.00 15.89 12.53 30.78 15.58 14.69 30.58 13.83 13.64 30.37 13.20 14.66 30.39 15.35 14.66 28.88 15.73 3 0 13.27-999 ?-999 ?-999 ? C MMC A 201 mILE^A 39 15.85 30.95 13.25 16.58 31.14 13.91 17.31 30.20 11.55 18.44 30.63 11.76 16.08 31.06 11.84 16.40 32.51 11.44 3 0 9.54-999 ?-999 ?-999 ? C MMC A 201 mGLU^A 40 17.16 28.96 11.13 16.21 28.67 11.03 18.42 27.70 9.39 17.45 27.43 8.64 18.31 28.12 10.86 18.27 26.85 11.69 2 0 10.13-999 ?-999 ?-999 ? C MMC A 201 mLEU^A 41 19.69 27.61 9.01 20.37 27.84 9.70 20.39 25.73 7.66 21.28 25.43 8.42 20.02 27.19 7.66 21.32 27.90 7.26 3 0 9.04-999 ?-999 ?-999 ? C MMC A 201 mASN^A 42 19.83 24.86 6.84 19.07 25.22 6.30 21.12 23.45 5.46 20.53 23.24 4.41 20.33 23.48 6.79 19.28 22.39 6.82 2 0 12.06-999 ?-999 ?-999 ? C MMC A 201 mGLU.A 43 22.40 23.72 5.50 22.76 23.87 6.43 23.22 22.50 3.49 23.30 22.48 2.26 23.21 23.79 4.28 24.61 24.34 4.54 2 0 12.25-999 ?-999 ?-999 ? C MMC A 201 mLYS.A 44 23.08 21.37 4.16 23.02 21.49 5.15 21.68 19.93 2.80 21.58 19.42 1.68 23.04 20.08 3.48 23.30 18.95 4.50 2 0 15.54-999 ?-999 ?-999 ? C MMC A 201 mASN.A 45 20.61 20.39 3.46 20.79 20.84 4.33 18.85 21.30 1.94 17.87 21.02 1.27 19.29 20.20 2.88 18.21 19.92 3.92 2 0 14.56-999 ?-999 ?-999 ? C MMC A 201 mGLU.A 46 19.54 22.44 1.91 20.33 22.45 2.53 17.87 24.17 1.57 17.00 24.50 0.77 19.17 23.56 1.06 19.00 23.10 -0.39 2 0 11.22-999 ?-999 ?-999 ? HG HG A 202 mTHR^A 47 17.72 24.20 2.89 18.51 23.85 3.39 16.83 25.68 4.68 17.91 25.75 5.26 16.51 24.71 3.55 15.51 23.71 4.14 2 0 10.03-999 ?-999 ?-999 ? C MMC A 201 mILE^A 48 15.90 26.57 4.89 15.12 26.49 4.26 14.74 27.29 6.80 13.61 27.38 6.26 16.00 27.56 5.95 16.15 29.02 5.58 3 0 7.82-999 ?-999 ?-999 ? C MMC A 201 mLYS^A 49 15.04 26.83 8.04 16.00 26.70 8.32 13.59 27.72 9.80 14.47 28.17 10.52 13.85 26.57 8.84 13.81 25.24 9.55 2 0 10.61-999 ?-999 ?-999 ? C MMC A 201 mILE^A 50 12.40 28.31 9.77 11.80 27.91 9.08 10.94 28.88 11.65 9.93 28.26 11.30 11.98 29.40 10.63 11.47 30.66 9.93 3 0 10.77-999 ?-999 ?-999 ? C MMC A 201 mTHR^A 51 11.15 29.17 12.94 11.97 29.70 13.14 9.88 29.73 14.98 10.80 30.38 15.52 10.19 28.67 13.94 10.73 27.47 14.72 2 0 14.43-999 ?-999 ?-999 ? C MMC A 201 mTHR^A 52 8.61 29.92 15.29 7.95 29.43 14.73 6.97 30.53 17.09 6.33 29.48 16.89 8.30 30.85 16.42 8.48 32.33 16.07 2 0 11.06-999 ?-999 ?-999 ? NA NA B 203 mGLU.A 53 6.39 31.51 17.78 6.89 32.37 17.80 3.82 31.58 17.73 2.73 31.25 18.24 5.10 31.29 18.45 5.29 31.92 19.85 2 0 9.69-999 ?-999 ?-999 ? NA NA B 203 mSER~A 54 3.81 32.12 16.51 4.70 32.39 16.15 2.77 32.61 14.31 3.83 33.10 13.86 2.54 32.28 15.78 1.67 33.33 16.43 2 0 10.54-999 ?-999 ?-999 ? NA NA B 203 mASP~A 55 1.70 32.32 13.54 0.89 31.95 14.00 2.23 34.05 11.98 2.94 34.43 11.05 1.83 32.58 12.10 0.58 32.19 11.27 2 0 12.92-999 ?-999 ?-999 ? NA NA B 203 mPHE~A 56 1.70 34.94 12.84 1.12 34.60 13.58 3.55 36.49 12.64 4.26 37.08 11.83 2.04 36.34 12.59 1.40 37.37 13.53 3 0 10.54-999 ?-999 ?-999 ? NA NA B 203 mGLN~A 57 4.06 35.98 13.76 3.39 35.51 14.32 6.26 35.46 12.97 7.29 36.03 12.58 5.49 36.12 14.10 5.77 35.65 15.56 2 0 8.53-999 ?-999 ?-999 ? NA NA B 203 mLEU~A 58 5.84 34.35 12.39 5.06 33.95 12.85 6.57 34.83 10.06 7.67 35.15 9.60 6.47 33.79 11.19 5.72 32.58 10.57 3 0 12.22-999 ?-999 ?-999 ? NA NA B 203 mGLU~A 59 5.44 35.45 9.72 4.61 35.15 10.20 6.58 37.52 9.08 7.32 38.01 8.17 5.47 36.51 8.72 4.14 37.26 8.59 2 0 13.31-999 ?-999 ?-999 ? NA NA B 203 mGLN~A 60 6.64 37.81 10.41 6.00 37.35 11.02 9.07 38.30 10.61 10.00 39.06 10.24 7.64 38.79 10.84 7.47 39.15 12.32 2 0 10.83-999 ?-999 ?-999 ? NA NA B 203 mLEU~A 61 9.21 36.97 10.82 8.41 36.44 11.11 10.86 36.55 9.07 11.99 36.82 8.65 10.58 36.47 10.59 10.71 35.09 11.14 3 0 10.43-999 ?-999 ?-999 ? C MMC A 201 mILE~A 62 9.83 36.31 8.27 8.97 36.15 8.74 10.53 37.65 6.28 11.50 37.76 5.49 10.04 36.31 6.79 8.73 35.84 6.19 3 0 8.62-999 ?-999 ?-999 ? C MMC A 201 mGLU~A 63 9.90 38.71 6.85 9.16 38.53 7.49 11.86 40.26 6.82 12.53 41.00 6.10 10.37 40.05 6.48 9.60 41.12 7.21 2 0 9.13-999 ?-999 ?-999 ? HG MMC A 201 mILE~A 64 12.36 39.67 7.90 11.71 39.11 8.40 14.68 39.23 7.26 15.67 39.80 6.78 13.74 39.83 8.32 14.03 39.29 9.75 3 0 7.75-999 ?-999 ?-999 ? HG MMC A 201 mLEU~A 65 14.34 38.00 6.94 13.55 37.71 7.47 15.16 37.90 4.64 16.26 38.27 4.29 14.99 37.14 5.96 14.08 35.95 5.67 3 0 -4.29-999 ?-999 ?-999 ? HG MMC A 201s mILE~A 66 14.01 38.28 4.11 13.21 37.97 4.62 14.81 40.36 3.05 15.52 40.86 2.15 13.98 39.09 2.89 12.50 39.44 2.67 3 0 4.83-999 ?-999 ?-999 ? HG MMC A 201 mGLY~A 67 14.70 40.92 4.27 14.09 40.45 4.91 16.96 41.82 4.59 17.72 42.69 4.18 15.44 42.13 4.59-999.99-999.99-999.99 1 0 6.71-999 ?-999 ?-999 ? HG MMC A 201 mSER~A 68 17.35 40.62 4.94 16.61 40.02 5.23 19.23 39.88 3.51 20.43 40.13 3.19 18.75 40.24 4.90 18.96 39.10 5.91 2 0 4.75-999 ?-999 ?-999 ? HG MMC A 201 mCYH~A 69 18.40 39.29 2.64 17.51 39.05 3.03 19.13 40.39 0.54 20.17 40.63 -0.07 18.83 39.04 1.23 17.59 38.60 0.50 2 0 3.56-999 ?-999 ?-999 ? HG MMC A 201s mILE~A 70 18.21 41.34 0.72 17.41 41.07 1.24 19.76 43.25 0.64 20.45 43.81 -0.23 18.42 42.68 0.19 17.34 43.70 0.59 3 0 7.16-999 ?-999 ?-999 ? HG MMC A 201 mLYS~A 71 20.11 43.10 1.93 19.46 42.62 2.51 22.57 42.93 1.72 23.63 43.46 1.35 21.40 43.66 2.39 21.55 43.67 3.92 2 0 8.43-999 ?-999 ?-999 ? HG MMC A 201 mARG~A 72 22.39 41.62 1.51 21.50 41.27 1.79 23.24 40.72 -0.61 23.90 39.88 -1.24 23.41 40.78 0.92 23.28 39.36 1.43 2 0 7.62-999 ?-999 ?-999 ? HG MMC A 201 mGLY.A 73 22.36 41.55 -1.16 21.88 42.15 -0.51 21.75 40.23 -3.15 22.05 39.90 -4.30 22.12 41.58 -2.60-999.99-999.99-999.99 1 0 8.46-999 ?-999 ?-999 ? HG HG A 202 mILE.A 74 21.13 39.40 -2.36 21.06 39.76 -1.43 19.12 38.37 -3.16 18.46 39.03 -2.36 20.59 38.10 -2.77 20.41 37.12 -1.60 3 0 -5.19-999 ?-999 ?-999 ? HG HG A 202s mGLU~A 75 18.67 37.81 -4.27 19.37 37.29 -4.77 16.40 37.00 -3.90 16.48 35.79 -3.95 17.29 37.95 -4.72 17.02 37.61 -6.19 2 0 5.99-999 ?-999 ?-999 ? HG HG A 202 mHIS~A 76 15.50 37.60 -3.18 15.57 38.60 -3.29 13.77 35.85 -3.00 13.49 34.80 -2.37 14.51 37.00 -2.32 13.56 38.17 -1.92 3 0 4.98-999 ?-999 ?-999 ? HG HG A 202 mSER~A 77 13.44 36.00 -4.30 13.77 36.84 -4.72 13.41 33.68 -5.07 12.83 32.62 -5.40 12.66 34.98 -5.01 12.24 35.48 -6.41 2 0 7.58-999 ?-999 ?-999 ? HG HG A 202 mSER.A 78 14.70 33.73 -4.74 15.10 34.63 -4.58 14.89 31.66 -3.41 15.19 30.48 -3.21 15.40 32.43 -4.64 16.90 32.51 -4.64 2 0 6.03-999 ?-999 ?-999 ? HG HG A 202 mLEU^A 79 14.04 32.28 -2.60 13.84 33.23 -2.83 12.08 31.01 -1.88 11.23 31.80 -2.33 13.48 31.51 -1.48 13.42 32.27 -0.13 3 0 5.87-999 ?-999 ?-999 ? HG HG A 202s mASP^A 80 11.86 29.73 -1.65 12.69 29.26 -1.33 9.93 28.89 -0.44 10.19 27.95 0.32 10.61 29.03 -1.82 10.83 27.61 -2.34 2 0 9.61-999 ?-999 ?-999 ? HG HG A 202 mILE.A 81 9.06 29.83 -0.12 8.86 30.46 -0.87 7.06 29.35 1.17 6.25 29.89 0.40 8.46 29.92 1.23 8.40 31.42 1.63 3 0 10.55-999 ?-999 ?-999 ? C MMC A 201 mPRO.A 82 6.75 28.30 1.90 7.51 27.97 2.46 4.35 28.64 2.34 4.64 29.54 3.15 5.44 27.69 1.87 5.57 26.53 2.84 3 0 14.14-999 ?-999 ?-999 ? C MMC A 201 mALA.A 83 3.12 28.49 1.85 2.97 27.76 1.18 1.60 29.07 3.75 1.23 29.97 4.51 2.09 29.42 2.33 0.87 29.50 1.43 2 0 16.47-999 ?-999 ?-999 ? C MMC A 201 mGLU.A 84 1.57 27.77 4.05 1.90 27.18 3.31 2.20 26.93 6.33 3.30 26.53 5.90 1.08 27.29 5.34 0.34 25.98 5.07 2 0 18.29-999 ?-999 ?-999 ? C MMC A 201 mSER.A 85 1.93 27.02 7.63 1.01 27.34 7.83 2.59 25.33 9.26 1.43 24.91 9.20 2.90 26.69 8.66 2.79 27.85 9.69 2 0 17.67-999 ?-999 ?-999 ? C MMC A 201 mGLU^A 86 3.53 24.52 9.74 4.44 24.91 9.57 3.25 23.51 11.97 4.22 23.97 12.59 3.38 23.26 10.44 4.62 22.37 10.31 2 0 19.69-999 ?-999 ?-999 ? C MMC A 201 mHIS^A 87 2.13 23.23 12.61 1.43 22.80 12.04 2.39 22.41 14.96 1.90 21.29 14.94 2.03 23.55 14.06 0.70 24.21 14.29 3 0 18.88-999 ?-999 ?-999 ? NA NA B 203 mHIS^A 88 3.41 22.63 15.78 3.77 23.56 15.70 3.91 22.15 18.12 4.58 23.10 18.44 3.95 21.63 16.69 5.34 21.28 16.17 3 0 19.52-999 ?-999 ?-999 ? NA NA B 203 mGLY.A 89 2.97 21.58 18.87 2.46 20.86 18.41 2.39 23.48 20.26 1.43 23.89 19.61 2.72 22.00 20.23-999.99-999.99-999.99 1 0 18.80-999 ?-999 ?-999 ? NA NA B 203 mLYS.A 90 3.28 24.20 20.93 4.01 23.68 21.36 3.76 26.35 19.78 3.62 27.58 19.57 3.13 25.66 21.00 3.90 26.10 22.26 2 0 15.09-999 ?-999 ?-999 ? NA NA B 203 mLEU^A 91 4.52 25.60 18.96 4.54 24.61 19.14 4.75 26.08 16.49 4.21 25.03 16.20 5.25 26.26 17.90 6.69 25.72 17.90 3 0 14.66-999 ?-999 ?-999 ? NA NA B 203 mTYR^A 92 5.04 27.05 15.66 5.53 27.78 16.13 5.98 27.31 13.44 6.84 28.16 13.75 4.70 27.09 14.23 3.78 28.31 13.99 3 0 15.24-999 ?-999 ?-999 ? NA NA B 203 mSER^A 93 6.14 26.58 12.34 5.42 25.92 12.14 7.02 26.62 10.06 5.89 26.45 9.60 7.33 26.80 11.53 8.51 26.02 12.09 2 0 15.46-999 ?-999 ?-999 ? C MMC A 201 mLYS^A 94 8.07 26.80 9.27 8.93 26.99 9.73 9.37 26.33 7.40 10.31 26.91 7.97 7.94 26.71 7.84 7.51 28.01 7.17 2 0 13.42-999 ?-999 ?-999 ? C MMC A 201 mGLU^A 95 9.39 25.36 6.51 8.50 24.96 6.31 10.81 25.75 4.61 9.99 25.51 3.73 10.65 24.93 5.91 10.51 23.48 5.52 2 0 12.31-999 ?-999 ?-999 ? C MMC A 201 mILE^A 96 11.70 26.71 4.51 12.24 26.84 5.34 12.90 26.88 2.37 14.04 26.85 2.82 11.85 27.49 3.30 12.38 28.90 3.68 3 0 9.24-999 ?-999 ?-999 ? C MMC A 201 mLYS^A 97 12.54 26.46 1.17 11.57 26.61 0.99 14.26 26.86 -0.63 13.77 27.90 -1.07 13.47 25.85 0.21 12.76 24.91 -0.77 2 0 9.99-999 ?-999 ?-999 ? HG HG A 202 mLEU^A 98 15.52 26.55 -0.80 15.75 25.70 -0.33 16.30 26.85 -3.04 16.34 25.62 -3.20 16.49 27.32 -1.57 17.90 26.89 -1.15 3 0 7.77-999 ?-999 ?-999 ? HG HG A 202 mLYS.A 99 16.03 27.75 -3.98 16.01 28.70 -3.65 17.09 27.12 -6.14 17.47 28.02 -6.90 15.80 27.33 -5.37 14.98 28.41 -6.09 2 0 9.54-999 ?-999 ?-999 ? HG HG A 202 mGLN.A 100 17.74 25.99 -5.92 17.24 25.38 -5.30 18.75 24.85 -7.81 18.22 23.74 -7.73 19.03 25.65 -6.53 19.95 24.88 -5.55 2 0 11.34-999 ?-999 ?-999 ? HG HG A 202 mGLY.A 101 18.99 25.47 -8.97 19.39 26.38 -8.91 17.24 25.05 -10.66 16.38 25.60 -9.98 18.68 24.81 -10.22-999.99-999.99-999.99 1 0 14.41-999 ?-999 ?-999 ? HG HG A 202 mILE.A 102 16.99 24.56 -11.88 17.75 24.09 -12.31 14.96 23.42 -12.61 15.36 22.51 -13.33 15.72 24.70 -12.55 15.82 25.25 -13.99 3 0 16.41-999 ?-999 ?-999 ? HG HG A 202 mGLU~A 103 13.84 23.37 -11.90 13.63 24.18 -11.36 12.15 22.15 -13.22 11.78 23.21 -13.77 13.04 22.14 -11.98 12.25 21.92 -10.69 2 0 18.24-999 ?-999 ?-999 ? HG HG A 202 mTHR~A 104 11.73 20.96 -13.63 11.99 20.17 -13.07 9.86 21.91 -14.93 9.72 22.44 -16.03 10.95 20.86 -14.83 10.35 19.49 -15.16 2 0 21.68-999 ?-999 ?-999 ? HG HG A 202 mGLU~A 105 9.18 22.22 -13.86 9.51 21.78 -13.03 8.48 24.51 -14.39 7.84 25.05 -15.31 8.06 23.13 -13.90 7.23 23.25 -12.62 2 0 20.85-999 ?-999 ?-999 ? HG HG A 202 mMET~A 106 9.56 24.98 -13.81 9.98 24.40 -13.11 10.63 26.21 -15.67 10.56 27.18 -16.37 10.06 26.30 -14.23 11.18 26.63 -13.23 2 0 18.57-999 ?-999 ?-999 ? HG HG A 202 mALA~A 107 11.27 25.12 -16.01 11.28 24.46 -15.26 10.83 24.92 -18.43 11.11 25.45 -19.49 11.89 24.88 -17.32 12.53 23.51 -17.47 2 0 21.06-999 ?-999 ?-999 ? HG HG A 202 mLYS~A 108 9.70 24.32 -18.12 9.72 23.85 -17.24 8.05 25.76 -19.10 7.59 26.09 -20.20 8.56 24.34 -19.01 7.48 23.32 -18.70 2 0 23.86-999 ?-999 ?-999 ? HG HG A 202 mLYS~A 109 8.17 26.61 -18.09 8.61 26.25 -17.27 8.61 28.78 -19.18 8.17 29.69 -19.86 7.66 27.99 -18.28 7.48 28.79 -17.03 2 0 22.30-999 ?-999 ?-999 ? HG HG A 202 mILE~A 110 9.88 28.41 -19.10 10.05 27.68 -18.44 10.68 28.56 -21.39 10.64 29.37 -22.32 10.91 29.02 -19.93 12.33 28.58 -19.52 3 0 22.16-999 ?-999 ?-999 ? HG HG A 202 mTHR~A 111 10.56 27.25 -21.57 10.55 26.70 -20.74 9.17 27.27 -23.56 9.16 27.67 -24.73 10.44 26.72 -22.90 10.59 25.22 -23.03 2 0 25.65-999 ?-999 ?-999 ? HG HG A 202 mLYS~A 112 8.13 27.40 -22.73 8.25 27.10 -21.79 7.07 29.42 -23.72 6.45 29.90 -24.67 6.91 27.97 -23.27 5.78 27.85 -22.26 2 0 26.90-999 ?-999 ?-999 ? HG HG A 202 mLEU~A 113 7.80 30.22 -22.95 8.21 29.77 -22.15 8.70 31.75 -24.63 8.38 32.62 -25.46 7.97 31.63 -23.27 8.81 32.25 -22.17 3 0 25.80-999 ?-999 ?-999 ? HG HG A 202 mVAL~A 114 9.71 30.90 -24.80 9.89 30.29 -24.02 9.56 30.59 -27.24 9.49 31.39 -28.18 10.49 30.88 -26.05 11.64 29.90 -25.90 3 0 27.64-999 ?-999 ?-999 ? HG HG A 202 mLYS~A 115 8.78 29.54 -27.18 8.90 29.02 -26.34 7.04 30.44 -28.59 7.01 30.90 -29.75 7.84 29.18 -28.24 6.84 28.11 -27.78 2 0 30.78-999 ?-999 ?-999 ? HG HG A 202 mASP~A 116 6.45 31.02 -27.53 6.57 30.57 -26.64 6.47 33.44 -28.31 5.85 34.37 -28.84 5.70 32.25 -27.76 4.87 32.71 -26.60 2 0 30.74-999 ?-999 ?-999 ? HG HG A 202 mSER~A 117 7.78 33.57 -28.09 8.22 32.84 -27.58 8.70 34.60 -30.12 9.09 35.60 -30.71 8.44 34.75 -28.60 9.85 34.86 -28.02 2 0 30.42-999 ?-999 ?-999 ? HG HG A 202 mLYS~A 118 8.53 33.39 -30.64 8.22 32.72 -29.96 10.23 33.04 -32.42 10.57 32.72 -33.56 8.76 33.06 -32.04 8.05 33.98 -33.02 2 0 33.66-999 ?-999 ?-999 ? HG HG A 202 mILE.A 119 11.12 33.33 -31.47 10.75 33.57 -30.57 12.87 31.86 -32.30 12.41 30.83 -31.79 12.55 33.27 -31.81 13.38 33.71 -30.63 3 0 32.57-999 ?-999 ?-999 ? HG HG A 202 mLYS.A 120 13.74 31.82 -33.30 14.11 32.71 -33.57 15.19 29.83 -33.20 16.34 29.82 -33.67 14.08 30.52 -33.93 14.34 30.74 -35.43 2 0 34.67-999 ?-999 ?-999 ? HG HG A 202 mVAL.A 121 14.86 29.36 -31.96 13.94 29.53 -31.63 15.30 27.37 -30.65 14.07 27.32 -30.54 15.92 28.63 -31.21 16.51 29.49 -30.08 3 0 32.11-999 ?-999 ?-999 ? HG HG A 202 mGLN^A 122 16.11 26.37 -30.36 17.06 26.56 -30.59 15.98 25.13 -28.27 16.95 25.74 -27.83 15.66 25.11 -29.78 16.52 23.96 -30.33 2 0 31.62-999 ?-999 ?-999 ? HG HG A 202 mTHR^A 123 15.14 24.42 -27.53 14.38 23.99 -28.03 15.37 22.87 -25.70 14.58 22.08 -26.24 15.37 24.33 -26.09 14.33 25.09 -25.28 2 0 -28.44-999 ?-999 ?-999 ? HG HG A 202s mGLN^A 124 16.31 22.53 -24.81 16.89 23.31 -24.57 16.47 21.36 -22.70 17.30 22.01 -22.03 16.53 21.22 -24.24 17.90 20.67 -24.63 2 0 28.00-999 ?-999 ?-999 ? HG HG A 202 mILE^A 125 15.44 20.76 -22.15 14.81 20.33 -22.79 16.20 19.65 -20.12 15.76 18.48 -20.25 15.37 20.80 -20.63 13.92 20.63 -20.17 3 0 25.23-999 ?-999 ?-999 ? HG HG A 202 mGLN^A 126 17.36 19.92 -19.51 17.62 20.88 -19.46 18.81 19.11 -17.64 19.24 20.25 -17.41 18.15 18.79 -18.98 19.36 18.60 -19.93 2 0 24.95-999 ?-999 ?-999 ? HG HG A 202 mGLY.A 127 19.17 18.07 -16.88 18.95 17.16 -17.25 18.94 19.30 -14.79 17.74 19.12 -14.54 19.84 18.32 -15.60-999.99-999.99-999.99 1 0 22.85-999 ?-999 ?-999 ? HG HG A 202 mGLU.A 128 19.59 20.43 -14.47 20.54 20.50 -14.74 18.94 22.70 -14.57 19.16 23.74 -13.94 18.81 21.44 -13.73 19.59 21.63 -12.44 2 0 19.28-999 ?-999 ?-999 ? HG HG A 202 mGLN^A 129 18.94 22.57 -15.92 18.84 21.65 -16.30 18.23 23.77 -17.96 17.38 22.92 -18.19 19.08 23.82 -16.70 20.57 24.06 -16.95 2 0 20.17-999 ?-999 ?-999 ? HG HG A 202 mVAL^A 130 18.37 24.79 -18.78 18.97 25.50 -18.41 18.80 25.27 -21.06 19.40 26.33 -20.80 17.71 24.82 -20.10 16.50 25.75 -20.13 3 0 22.62-999 ?-999 ?-999 ? HG HG A 202 mARG^A 131 19.19 24.43 -22.00 18.73 23.54 -21.97 19.52 25.51 -24.17 18.55 24.93 -24.65 20.22 24.84 -22.99 21.06 23.65 -23.47 2 0 25.33-999 ?-999 ?-999 ? HG HG A 202 mVAL^A 132 19.92 26.68 -24.65 20.71 27.05 -24.16 20.21 27.34 -26.99 21.35 27.82 -26.98 19.24 27.33 -25.79 18.78 28.76 -25.52 3 0 27.08-999 ?-999 ?-999 ? HG HG A 202 mTHR^A 133 19.80 26.68 -28.06 18.85 26.37 -27.98 20.02 27.13 -30.43 18.79 26.94 -30.60 20.68 26.46 -29.22 20.69 24.96 -29.54 2 0 30.71-999 ?-999 ?-999 ? HG HG A 202 mGLY.A 134 20.79 27.86 -31.24 21.75 27.89 -30.98 21.31 28.78 -33.46 22.52 28.60 -33.28 20.23 28.54 -32.41-999.99-999.99-999.99 1 0 33.31-999 ?-999 ?-999 ? HG HG A 202 mLYS.A 135 20.87 29.16 -34.65 19.88 29.26 -34.72 22.49 30.75 -35.56 23.64 31.04 -35.84 21.83 29.38 -35.76 21.02 29.44 -37.06 2 0 36.59-999 ?-999 ?-999 ? HG HG A 202 mSER~A 136 21.71 31.64 -34.95 20.85 31.28 -34.58 22.41 33.55 -33.46 21.53 33.38 -32.59 22.08 33.02 -34.83 20.80 33.78 -35.35 2 0 35.34-999 ?-999 ?-999 ? HG HG A 202 mARG~A 137 23.57 34.17 -33.34 24.12 34.23 -34.18 23.08 35.89 -31.58 22.80 35.96 -30.39 23.95 34.71 -32.01 25.42 35.00 -31.85 2 0 32.79-999 ?-999 ?-999 ? HG HG A 202 mASP~A 138 22.67 36.76 -32.50 23.07 36.58 -33.40 20.41 37.28 -31.77 19.78 37.91 -30.92 21.76 37.84 -32.29 21.54 38.60 -33.58 2 0 32.89-999 ?-999 ?-999 ? HG HG A 202 mASP~A 139 19.98 36.13 -32.22 20.55 35.70 -32.92 19.06 35.06 -30.28 18.21 35.28 -29.43 18.75 35.55 -31.72 18.25 34.35 -32.49 2 0 31.99-999 ?-999 ?-999 ? HG HG A 202 mLEU~A 140 20.11 34.30 -30.13 20.60 34.07 -30.97 20.45 35.06 -27.80 19.96 34.91 -26.64 20.47 33.87 -28.78 21.89 33.28 -28.83 3 0 29.14-999 ?-999 ?-999 ? HG HG A 202 mGLN~A 141 20.92 36.24 -28.24 21.23 36.26 -29.19 19.54 37.90 -27.01 19.17 38.28 -25.87 20.96 37.40 -27.31 21.84 38.58 -27.74 2 0 27.84-999 ?-999 ?-999 ? HG HG A 202 mALA~A 142 18.74 37.88 -28.11 19.12 37.64 -29.00 16.79 37.31 -26.73 16.06 37.81 -25.87 17.35 38.22 -27.85 16.43 38.10 -29.03 2 0 28.33-999 ?-999 ?-999 ? HG HG A 202 mVAL~A 143 17.02 36.02 -26.81 17.58 35.77 -27.60 16.89 35.49 -24.40 16.06 35.39 -23.47 16.51 35.07 -25.83 16.86 33.59 -26.05 3 0 26.13-999 ?-999 ?-999 ? HG HG A 202 mILE~A 144 18.15 35.95 -24.32 18.67 36.00 -25.17 17.85 37.50 -22.46 17.27 37.48 -21.38 18.67 36.33 -22.98 20.18 36.55 -22.99 3 0 23.30-999 ?-999 ?-999 ? HG HG A 202 mGLN~A 145 17.71 38.53 -23.27 18.20 38.48 -24.14 15.43 39.29 -22.56 14.83 39.93 -21.67 16.87 39.66 -22.88 16.83 40.70 -23.98 2 0 23.68-999 ?-999 ?-999 ? HG HG A 202 mLEU~A 146 14.88 38.35 -23.32 15.49 37.98 -24.02 13.35 37.35 -21.66 12.46 37.74 -20.91 13.50 37.91 -23.10 13.17 36.80 -24.13 3 0 24.02-999 ?-999 ?-999 ? HG HG A 202 mVAL~A 147 14.16 36.38 -21.30 14.86 36.24 -22.00 14.46 36.55 -18.94 13.68 36.67 -17.99 14.11 35.59 -20.08 14.90 34.30 -20.19 3 0 20.74-999 ?-999 ?-999 ? HG HG A 202 mLYS~A 148 15.41 37.46 -19.15 15.90 37.38 -20.01 14.45 39.36 -17.93 14.17 39.79 -16.81 15.69 38.48 -18.16 16.85 39.39 -18.54 2 0 18.95-999 ?-999 ?-999 ? HG HG A 202 mSER~A 149 13.75 39.68 -19.00 14.06 39.27 -19.86 11.44 39.97 -18.11 10.56 40.71 -17.65 12.63 40.58 -18.84 12.13 40.95 -20.25 2 0 20.71-999 ?-999 ?-999 ? HG HG A 202 mALA~A 150 11.28 38.66 -18.22 12.03 38.17 -18.67 10.21 37.83 -16.15 11.22 38.18 -15.57 10.09 38.03 -17.68 9.93 36.67 -18.33 2 0 19.92-999 ?-999 ?-999 ? HG HG A 202 mGLU.A 151 9.17 37.28 -15.51 8.39 37.04 -16.09 8.88 35.64 -13.80 7.91 35.50 -13.10 9.23 37.08 -14.07 8.13 37.94 -13.37 2 0 17.02-999 ?-999 ?-999 ? HG HG A 202 mLEU.A 152 9.42 34.65 -14.44 10.17 34.92 -15.03 9.01 32.94 -12.82 8.35 31.94 -12.52 8.96 33.29 -14.29 9.66 32.25 -15.19 3 0 17.23-999 ?-999 ?-999 ? HG HG A 202 mGLY.A 153 9.72 33.63 -11.93 10.25 34.41 -12.24 10.88 32.81 -9.83 10.75 32.68 -8.65 9.59 33.08 -10.56-999.99-999.99-999.99 1 0 13.85-999 ?-999 ?-999 ? HG HG A 202 mGLN.A 154 12.06 32.74 -10.39 11.98 32.84 -11.39 14.41 33.17 -10.60 14.16 33.35 -11.80 13.33 32.53 -9.73 13.52 31.05 -9.56 2 0 11.28-999 ?-999 ?-999 ? HG HG A 202 mPRO.A 155 15.54 33.55 -10.04 15.62 33.30 -9.07 17.28 33.33 -11.78 17.34 32.13 -11.50 16.57 34.26 -10.81 17.52 34.78 -9.74 3 0 11.17-999 ?-999 ?-999 ? HG HG A 202 mPHE.A 156 17.76 33.86 -12.90 17.60 34.84 -13.00 19.85 33.57 -14.10 20.10 34.78 -13.93 18.46 33.00 -13.86 17.64 32.96 -15.18 3 0 14.22-999 ?-999 ?-999 ? HG HG A 202 mGLN^A 157 20.79 32.74 -14.48 20.52 31.78 -14.45 22.28 32.68 -16.34 21.52 31.79 -16.75 22.10 33.24 -14.91 23.24 32.92 -13.97 2 0 15.75-999 ?-999 ?-999 ? HG HG A 202 mPHE^A 158 23.22 33.17 -17.09 23.75 33.89 -16.64 24.94 32.44 -18.66 25.68 33.40 -18.61 23.45 32.69 -18.46 22.87 33.69 -19.46 3 0 19.56-999 ?-999 ?-999 ? HG HG A 202 mASN^A 159 25.33 31.20 -18.89 24.57 30.56 -18.92 26.88 29.77 -20.22 25.97 29.46 -21.03 26.70 30.78 -19.09 27.30 30.20 -17.78 2 0 21.53-999 ?-999 ?-999 ? HG HG A 202 mASN^A 160 28.11 29.26 -20.31 28.75 29.69 -19.68 28.03 28.46 -22.67 27.27 27.84 -23.42 28.49 28.19 -21.25 27.96 26.85 -20.70 2 0 24.75-999 ?-999 ?-999 ? HG HG A 202 mPHE^A 161 28.46 29.64 -23.07 28.91 30.15 -22.35 29.22 29.26 -25.30 30.42 29.26 -25.01 28.28 30.13 -24.44 28.80 31.58 -24.35 3 0 27.10-999 ?-999 ?-999 ? HG HG A 202 mARG^A 162 28.68 28.44 -26.17 27.68 28.47 -26.14 29.12 28.05 -28.52 28.06 28.58 -28.88 29.43 27.59 -27.09 29.01 26.14 -26.98 2 0 30.43-999 ?-999 ?-999 ? HG HG A 202 mASP.A 163 30.17 27.92 -29.33 30.96 27.47 -28.92 29.20 27.69 -31.68 28.96 28.28 -32.77 30.12 28.42 -30.72 31.53 28.61 -31.30 2 0 33.80-999 ?-999 ?-999 ? HG HG A 202 mPRO.B 2 10.54 63.13 -35.28 10.99 63.32 -36.15 10.77 62.91 -32.74 11.98 63.07 -32.80 9.87 62.84 -33.97 9.34 61.44 -34.20 3 0 33.34-999 ?-999 ?-999 ? HG HG B 202 mSER^B 3 10.14 62.78 -31.56 9.16 62.61 -31.61 10.26 62.11 -29.16 9.12 61.65 -29.23 10.85 62.89 -30.31 11.01 64.39 -30.00 2 0 29.72-999 ?-999 ?-999 ? HG HG B 202 mPHE^B 4 11.02 62.04 -28.10 11.93 62.43 -28.24 11.23 62.17 -25.68 12.15 62.98 -25.91 10.56 61.42 -26.84 10.65 59.90 -26.83 3 0 26.03-999 ?-999 ?-999 ? HG HG B 202 mASP^B 5 10.70 62.03 -24.47 9.92 61.41 -24.44 11.86 61.76 -22.30 11.27 60.71 -21.99 11.24 62.75 -23.30 10.20 63.62 -22.58 2 0 22.93-999 ?-999 ?-999 ? HG HG B 202 mILE^B 6 13.02 62.12 -21.76 13.40 62.97 -22.12 13.40 62.00 -19.37 13.77 63.18 -19.27 13.68 61.33 -20.73 15.18 61.13 -20.93 3 0 19.96-999 ?-999 ?-999 ? HG HG B 202 mVAL^B 7 12.67 61.31 -18.47 12.33 60.41 -18.75 12.91 61.01 -16.06 13.26 59.86 -16.36 12.44 61.95 -17.17 10.99 62.40 -16.88 3 0 16.82-999 ?-999 ?-999 ? HG HG B 202 mSER.B 8 12.92 61.51 -14.83 12.69 62.48 -14.81 12.24 61.08 -12.53 12.41 62.09 -11.81 13.26 60.71 -13.63 14.65 60.96 -13.06 2 0 13.06-999 ?-999 ?-999 ? HG HG B 202 mGLU.B 9 11.20 60.26 -12.45 11.23 59.44 -13.03 10.04 59.70 -10.33 10.18 58.49 -10.51 10.12 60.63 -11.53 8.81 60.80 -12.31 2 0 11.55-999 ?-999 ?-999 ? HG HG B 202 mILE.B 10 9.87 60.29 -9.15 9.86 61.29 -9.19 8.25 59.66 -7.44 7.79 60.82 -7.33 9.71 59.53 -7.91 10.53 60.03 -6.70 3 0 8.23-999 ?-999 ?-999 ? HG HG B 202 mTHR~B 11 7.66 58.49 -7.22 8.21 57.68 -7.41 6.26 58.77 -5.21 6.45 57.90 -4.36 6.28 58.46 -6.72 5.51 57.16 -7.00 2 0 9.12-999 ?-999 ?-999 ? HG HG B 202 mLEU~B 12 6.02 60.03 -4.93 5.87 60.58 -5.75 5.08 59.84 -2.63 5.14 60.02 -1.40 5.97 60.60 -3.60 5.64 62.08 -3.76 3 0 9.06-999 ?-999 ?-999 ? HG HG B 202 mHIS~B 13 4.25 58.94 -3.15 4.32 58.85 -4.15 4.07 56.91 -1.86 3.89 56.57 -0.69 3.34 58.15 -2.33 2.02 57.83 -3.05 3 0 10.28-999 ?-999 ?-999 ? HG HG B 202 mGLU~B 14 4.86 56.28 -2.74 4.91 56.63 -3.67 6.72 55.58 -1.30 7.14 54.88 -0.37 5.58 55.11 -2.21 5.92 54.15 -3.32 2 0 7.74-999 ?-999 ?-999 ? HG HG B 202 mVAL~B 15 7.22 56.81 -1.44 6.83 57.33 -2.20 7.64 57.31 0.87 8.25 56.90 1.84 8.25 57.33 -0.56 8.68 58.79 -0.77 3 0 5.40-999 ?-999 ?-999 ? HG HG B 202 mARG~B 16 6.43 57.84 0.97 6.07 58.15 0.09 5.47 56.60 2.85 5.51 56.53 4.06 5.70 57.96 2.21 4.34 58.64 1.99 2 0 7.96-999 ?-999 ?-999 ? HG HG B 201 mASN~B 17 5.25 55.54 2.08 5.28 55.72 1.09 6.30 53.68 3.25 6.39 53.15 4.35 4.99 54.24 2.69 4.30 53.24 1.78 2 0 8.08-999 ?-999 ?-999 ? HG HG B 201 mALA~B 18 7.33 53.87 2.44 7.09 54.34 1.59 9.18 54.13 4.03 9.91 53.48 4.76 8.67 53.43 2.76 9.67 53.75 1.65 2 0 -4.62-999 ?-999 ?-999 ? HG HG B 201s mVAL~B 19 8.85 55.39 4.18 8.30 55.79 3.44 8.60 55.47 6.59 9.32 54.92 7.44 9.30 56.09 5.38 9.20 57.61 5.33 3 0 5.05-999 ?-999 ?-999 ? HG HG B 201 mGLU~B 20 7.26 55.49 6.63 6.79 55.90 5.85 7.01 53.45 8.02 7.11 53.10 9.20 6.61 54.91 7.81 5.10 55.09 7.83 2 0 8.52-999 ?-999 ?-999 ? HG HG B 201 mASN~B 21 7.28 52.68 6.97 7.19 53.15 6.09 8.97 51.22 7.92 9.05 50.57 8.98 7.66 51.26 7.11 7.95 50.66 5.76 2 0 8.12-999 ?-999 ?-999 ? HG HG B 201 mALA~B 22 9.87 52.05 7.32 9.63 52.50 6.46 11.00 52.63 9.48 11.86 52.15 10.22 11.15 52.18 8.02 12.09 53.08 7.24 2 0 6.68-999 ?-999 ?-999 ? HG HG B 201 mASN~B 23 10.05 53.47 9.89 9.43 53.78 9.16 9.38 52.72 12.09 9.80 52.57 13.24 9.93 53.89 11.27 9.16 55.17 11.58 2 0 9.63-999 ?-999 ?-999 ? HG HG B 201 mARG~B 24 8.60 51.88 11.45 8.40 52.14 10.51 9.26 49.78 12.38 9.49 49.47 13.55 8.07 50.69 12.08 6.95 49.97 11.31 2 0 11.81-999 ?-999 ?-999 ? HG HG B 201 mVAL~B 25 10.05 49.46 11.36 9.75 49.79 10.46 12.12 49.23 12.76 12.36 48.50 13.74 11.27 48.70 11.58 12.22 48.60 10.35 3 0 11.36-999 ?-999 ?-999 ? HG HG B 201 mLEU~B 26 12.54 50.49 12.63 12.25 50.96 11.80 12.77 50.93 15.06 13.53 50.70 15.99 13.34 51.12 13.63 13.49 52.61 13.36 3 0 12.03-999 ?-999 ?-999 ? HG HG B 201 mSER~B 27 11.49 51.13 15.28 10.99 51.35 14.44 10.95 49.65 17.22 10.75 49.59 18.43 10.87 51.03 16.58 9.38 51.42 16.51 2 0 12.58-999 ?-999 ?-999 ? NA NA B 203 mTHR~B 28 11.20 48.59 16.45 11.34 48.82 15.49 12.70 46.96 17.37 13.00 45.85 17.86 11.26 47.24 16.95 10.83 46.18 15.91 2 0 9.64-999 ?-999 ?-999 ? NA NA B 203 mARG.B 29 13.59 47.93 17.16 13.25 48.80 16.81 15.36 47.88 18.92 15.48 49.08 19.22 14.99 47.59 17.48 15.95 48.30 16.51 2 0 9.12-999 ?-999 ?-999 ? NA NA A 203 mTYR~B 30 15.66 46.90 19.75 15.65 46.00 19.31 17.28 47.86 21.39 17.44 48.60 22.38 15.96 47.14 21.16 15.83 45.82 21.97 3 0 7.33-999 ?-999 ?-999 ? NA NA A 203 mASP~B 31 18.22 47.77 20.43 17.96 47.21 19.65 19.33 49.94 20.46 20.19 50.77 20.75 19.51 48.43 20.53 20.57 47.92 19.54 2 0 -3.82-999 ?-999 ?-999 ? NA NA A 203s mPHE~B 32 18.14 50.35 20.07 17.50 49.61 19.86 16.84 52.16 21.08 16.33 53.31 21.04 17.81 51.77 19.95 17.08 52.03 18.59 3 0 5.18-999 ?-999 ?-999 ? NA NA A 203 mARG~B 33 16.59 51.22 22.03 17.04 50.33 21.97 16.22 52.90 23.79 17.42 52.90 24.09 15.62 51.72 23.06 15.21 50.61 24.00 2 0 7.04-999 ?-999 ?-999 ? NA NA A 203 mGLY.B 34 15.52 53.99 23.99 14.57 53.91 23.69 17.07 55.96 23.70 17.64 56.97 24.11 16.11 55.19 24.61-999.99-999.99-999.99 1 0 8.36-999 ?-999 ?-999 ? NA NA A 203 mVAL.B 35 17.36 55.49 22.49 16.88 54.65 22.21 17.62 57.20 20.76 16.66 56.71 20.18 18.34 56.23 21.67 19.17 55.31 20.77 3 0 7.08-999 ?-999 ?-999 ? NA NA A 203 mGLU.B 36 18.03 58.44 20.63 18.80 58.71 21.21 17.59 58.73 18.25 18.72 58.40 17.94 17.33 59.30 19.67 17.81 60.73 19.68 2 0 10.44-999 ?-999 ?-999 ? NA NA A 203 mALA^B 37 16.54 58.58 17.48 15.70 58.90 17.90 15.36 58.36 15.33 14.24 57.87 15.34 16.60 57.99 16.15 16.73 56.51 16.35 2 0 11.11-999 ?-999 ?-999 ? NA NA A 203 mVAL^B 38 15.56 59.35 14.48 16.50 59.69 14.52 14.84 59.61 12.11 15.96 59.76 11.63 14.60 59.91 13.58 14.68 61.46 13.77 3 0 12.54-999 ?-999 ?-999 ? HG HG B 201 mILE^B 39 13.78 59.22 11.43 12.98 59.07 12.02 12.57 59.88 9.50 11.41 59.48 9.72 13.74 59.03 9.99 13.56 57.57 9.60 3 0 8.86-999 ?-999 ?-999 ? HG HG B 201 mGLU^B 40 12.84 61.06 8.96 13.81 61.29 8.84 11.73 62.44 7.17 12.75 63.00 6.79 11.69 61.89 8.59 11.46 63.08 9.53 2 0 9.59-999 ?-999 ?-999 ? HG HG B 201 mLEU^B 41 10.58 62.35 6.55 9.85 61.95 7.10 9.92 64.22 5.02 8.74 64.39 5.33 10.44 62.80 5.16 9.35 62.00 4.39 3 0 8.86-999 ?-999 ?-999 ? HG HG B 201 mASN^B 42 10.74 65.12 4.49 11.65 64.76 4.28 9.90 66.65 2.77 10.74 66.90 1.89 10.33 66.50 4.23 11.49 67.47 4.51 2 0 12.12-999 ?-999 ?-999 ? HG HG B 201 mGLU.B 43 8.61 66.44 2.56 8.10 66.31 3.40 8.21 67.69 0.48 8.16 67.64 -0.73 8.00 66.39 1.24 6.50 66.11 1.35 2 0 12.31-999 ?-999 ?-999 ? HG HG B 202 mLYS.B 44 8.39 68.78 1.22 8.40 68.64 2.21 9.97 70.09 -0.04 10.06 70.31 -1.25 8.58 70.06 0.57 8.38 71.23 1.52 2 0 15.32-999 ?-999 ?-999 ? HG HG B 202 mASN.B 45 11.02 69.88 0.73 10.81 69.68 1.68 12.76 68.71 -0.61 13.77 68.61 -1.32 12.38 69.95 0.17 13.32 70.25 1.33 2 0 14.44-999 ?-999 ?-999 ? HG HG B 202 mGLU.B 46 11.90 67.68 -0.58 11.06 67.85 -0.07 13.42 65.70 -0.67 14.13 65.04 -1.45 12.21 66.44 -1.27 12.41 66.58 -2.76 2 0 10.86-999 ?-999 ?-999 ? HG HG B 202 mTHR^B 47 13.60 65.67 0.65 12.95 66.22 1.17 14.16 64.08 2.46 13.08 64.31 3.00 14.67 64.87 1.24 15.80 65.81 1.72 2 0 9.76-999 ?-999 ?-999 ? HG HG B 202 mILE^B 48 14.92 63.09 2.90 15.74 62.95 2.34 15.83 62.52 4.97 16.92 62.19 4.49 14.62 62.29 4.05 14.62 60.78 3.88 3 0 7.81-999 ?-999 ?-999 ? HG HG B 201 mLYS^B 49 15.56 63.10 6.15 14.60 63.32 6.34 16.70 62.25 8.12 15.69 61.93 8.77 16.65 63.36 7.07 16.44 64.66 7.87 2 0 10.44-999 ?-999 ?-999 ? HG HG B 201 mILE^B 50 17.86 61.64 8.29 18.59 61.97 7.69 18.94 61.21 10.36 20.00 61.79 10.08 18.03 60.59 9.27 18.70 59.30 8.76 3 0 10.37-999 ?-999 ?-999 ? HG HG B 201 mTHR^B 51 18.51 61.05 11.59 17.63 60.58 11.66 19.33 60.49 13.84 18.31 59.87 14.13 19.30 61.54 12.73 18.67 62.78 13.38 2 0 13.95-999 ?-999 ?-999 ? HG HG B 201 mTHR^B 52 20.48 60.33 14.51 21.23 60.88 14.16 21.86 59.84 16.44 22.44 60.94 16.30 20.63 59.43 15.63 20.51 57.93 15.38 2 0 11.07-999 ?-999 ?-999 ? NA NA A 203 mGLU.B 53 22.30 58.90 17.29 21.84 58.01 17.26 24.79 58.75 17.88 25.61 58.94 18.80 23.41 59.24 18.17 23.02 58.88 19.62 2 0 9.57-999 ?-999 ?-999 ? NA NA A 203 mSER~B 54 25.12 58.14 16.76 24.36 57.99 16.12 26.71 57.47 15.05 25.65 57.27 14.44 26.53 57.75 16.55 26.91 56.46 17.29 2 0 9.89-999 ?-999 ?-999 ? NA NA A 203 mASP~B 55 27.96 57.45 14.59 28.69 57.66 15.24 27.59 55.76 12.81 26.96 55.65 11.77 28.16 57.13 13.17 29.64 57.23 12.69 2 0 12.36-999 ?-999 ?-999 ? NA NA A 203 mPHE~B 56 27.72 54.76 13.72 28.12 55.02 14.60 25.80 53.22 13.36 25.24 52.50 12.52 27.29 53.42 13.41 28.02 52.41 14.30 3 0 10.19-999 ?-999 ?-999 ? NA NA A 203 mGLN~B 57 25.16 53.90 14.32 25.71 54.44 14.96 23.15 54.45 13.04 22.07 54.09 12.57 23.68 53.79 14.32 23.10 54.34 15.65 2 0 8.34-999 ?-999 ?-999 ? NA NA A 203 mLEU~B 58 23.84 55.49 12.60 24.64 55.71 13.16 23.54 55.32 10.19 22.63 55.34 9.34 23.47 56.24 11.40 24.38 57.47 11.29 3 0 12.00-999 ?-999 ?-999 ? NA NA A 203 mGLU~B 59 24.54 54.45 10.15 25.21 54.56 10.89 23.51 52.39 9.22 22.94 51.91 8.22 24.62 53.44 9.09 25.92 52.66 9.12 2 0 13.30-999 ?-999 ?-999 ? NA NA A 203 mGLN~B 60 23.17 51.99 10.45 23.69 52.39 11.21 20.80 51.51 9.97 20.03 50.84 9.25 22.09 51.01 10.62 21.77 50.73 12.12 2 0 11.28-999 ?-999 ?-999 ? NA NA A 203 mLEU~B 61 20.58 52.80 10.28 21.30 53.26 10.80 19.28 53.67 8.34 18.16 53.55 7.83 19.34 53.43 9.85 19.02 54.72 10.56 3 0 10.01-999 ?-999 ?-999 ? HG HG B 201 mILE~B 62 20.38 54.10 7.75 21.15 54.25 8.38 20.19 52.98 5.62 19.44 52.82 4.67 20.41 54.33 6.29 21.79 54.83 5.87 3 0 8.45-999 ?-999 ?-999 ? HG HG B 201 mGLU~B 63 20.77 51.95 6.26 21.31 52.17 7.07 19.09 50.23 5.83 18.56 49.87 4.76 20.55 50.61 5.72 21.56 49.60 6.14 2 0 9.33-999 ?-999 ?-999 ? HG HG B 201 mILE~B 64 18.44 50.51 6.94 19.01 50.88 7.67 16.20 51.12 6.02 15.24 50.65 5.37 17.00 50.30 7.05 16.46 50.67 8.46 3 0 7.75-999 ?-999 ?-999 ? HG HG B 201 mLEU~B 65 16.54 52.40 5.85 17.31 52.72 6.39 15.92 52.61 3.49 14.88 52.46 2.82 15.78 53.22 4.90 16.09 54.68 4.91 3 0 -4.18-999 ?-999 ?-999 ? HG HG B 201s mILE~B 66 17.13 52.23 3.12 17.85 52.36 3.79 16.47 50.39 1.62 15.81 50.17 0.59 17.31 51.65 1.77 18.77 51.37 1.40 3 0 5.37-999 ?-999 ?-999 ? HG HG B 201 mGLY~B 67 16.45 49.59 2.68 16.98 49.89 3.48 14.19 48.66 2.38 13.57 48.11 1.47 15.67 48.35 2.61-999.99-999.99-999.99 1 0 7.04-999 ?-999 ?-999 ? HG HG B 201 mSER~B 68 13.65 49.55 3.22 14.29 49.91 3.90 11.84 50.32 1.70 10.93 49.80 1.06 12.25 49.94 3.12 12.06 51.01 4.19 2 0 5.07-999 ?-999 ?-999 ? HG HG B 201 mCYH~B 69 12.64 51.21 1.13 13.33 51.57 1.75 12.53 50.50 -1.25 11.59 50.37 -1.99 12.53 51.64 -0.25 13.83 52.42 -0.54 2 0 4.08-999 ?-999 ?-999 ? HG HG B 201s mILE~B 70 13.61 49.74 -1.27 14.30 49.99 -0.59 12.57 47.71 -2.14 12.15 47.07 -3.10 13.77 48.64 -2.22 15.11 47.95 -1.92 3 0 7.05-999 ?-999 ?-999 ? HG HG B 202 mLYS~B 71 12.01 47.64 -0.94 12.46 48.22 -0.26 9.58 47.39 -1.21 8.60 46.65 -1.42 10.86 46.81 -0.63 10.71 46.61 0.89 2 0 8.82-999 ?-999 ?-999 ? HG HG B 201 mARG~B 72 9.56 48.70 -1.44 10.40 49.18 -1.20 8.58 49.82 -3.42 7.87 50.71 -3.92 8.36 49.33 -2.00 7.89 50.36 -1.00 2 0 8.01-999 ?-999 ?-999 ? HG HG B 202 mGLY.B 73 9.57 49.28 -4.14 10.07 48.54 -3.69 10.77 50.97 -5.62 11.38 51.08 -6.70 9.88 49.75 -5.47-999.99-999.99-999.99 1 0 7.83-999 ?-999 ?-999 ? HG HG B 202 mILE.B 74 10.90 51.89 -4.66 10.35 51.72 -3.84 13.23 52.61 -4.78 13.77 52.52 -3.68 11.78 53.04 -4.84 11.59 54.13 -3.77 3 0 -4.42-999 ?-999 ?-999 ? HG HG B 202s mGLU~B 75 13.84 52.29 -5.89 13.30 52.44 -6.72 16.23 52.74 -5.29 16.08 53.94 -5.13 15.20 51.78 -5.87 15.67 51.24 -7.22 2 0 6.08-999 ?-999 ?-999 ? HG HG B 202 mHIS~B 76 17.34 52.07 -4.95 17.34 51.10 -5.19 18.89 53.95 -5.09 19.00 55.00 -4.47 18.47 52.73 -4.30 19.56 51.70 -4.11 3 0 6.53-999 ?-999 ?-999 ? HG HG B 202 mSER~B 77 19.10 53.74 -6.40 18.86 52.82 -6.69 18.89 56.06 -7.27 19.49 57.08 -7.62 19.63 54.74 -7.32 19.64 54.26 -8.78 2 0 8.60-999 ?-999 ?-999 ? HG HG B 202 mSER.B 78 17.64 56.03 -6.83 17.29 55.12 -6.60 17.22 58.06 -5.43 16.69 59.17 -5.18 16.88 57.27 -6.70 15.40 56.83 -6.61 2 0 6.45-999 ?-999 ?-999 ? HG HG B 202 mLEU^B 79 18.07 57.47 -4.58 18.41 56.57 -4.85 19.87 58.71 -3.46 20.75 57.92 -3.78 18.46 58.14 -3.35 18.37 57.18 -2.15 3 0 -6.01-999 ?-999 ?-999 ? HG HG B 202s mASP^B 80 20.03 59.98 -3.18 19.16 60.44 -2.98 21.73 60.90 -1.69 21.45 61.93 -1.05 21.30 60.66 -3.16 21.17 62.01 -3.86 2 0 9.59-999 ?-999 ?-999 ? HG HG B 202 mILE.B 81 22.42 59.92 -1.16 22.64 59.21 -1.84 24.19 60.43 0.50 25.14 59.90 -0.06 22.82 59.83 0.24 22.91 58.38 0.74 3 0 10.58-999 ?-999 ?-999 ? HG HG B 202 mPRO.B 82 24.27 61.39 1.39 23.41 61.61 1.86 26.57 61.10 2.18 26.30 60.05 2.77 25.55 62.06 1.64 25.18 63.30 2.38 3 0 14.22-999 ?-999 ?-999 ? HG HG B 202 mALA.B 83 27.79 61.33 1.71 27.82 62.13 1.10 29.34 60.80 3.49 29.77 59.88 4.15 28.95 60.51 2.03 30.15 60.98 1.18 2 0 16.81-999 ?-999 ?-999 ? HG HG B 202 mGLU.B 84 29.16 62.07 3.86 28.76 62.66 3.16 28.35 63.00 6.04 27.33 63.60 5.65 29.53 62.52 5.19 30.60 63.61 5.03 2 0 18.43-999 ?-999 ?-999 ? HG HG B 201 mSER.B 85 28.47 62.70 7.34 29.30 62.21 7.62 27.62 64.47 8.88 28.74 64.97 9.03 27.40 63.10 8.25 27.22 62.01 9.31 2 0 17.63-999 ?-999 ?-999 ? HG HG B 201 mGLU^B 86 26.52 65.13 9.25 25.66 64.71 8.97 26.59 65.94 11.48 25.90 65.00 11.86 26.62 66.37 10.00 25.42 67.27 9.74 2 0 19.43-999 ?-999 ?-999 ? HG HG B 201 mHIS^B 87 27.41 66.61 12.25 27.91 67.31 11.73 27.26 67.68 14.43 28.00 68.67 14.40 27.59 66.40 13.68 29.05 66.02 13.98 3 0 18.63-999 ?-999 ?-999 ? NA NA A 203 mHIS^B 88 26.12 67.70 15.08 25.61 66.85 15.00 25.35 68.44 17.27 24.38 67.69 17.47 25.67 68.87 15.84 24.46 69.51 15.15 3 0 19.63-999 ?-999 ?-999 ? NA NA A 203 mGLY.B 89 26.14 68.90 18.25 26.90 69.49 17.97 26.14 67.01 19.74 27.23 66.65 19.27 25.82 68.50 19.64-999.99-999.99-999.99 1 0 18.48-999 ?-999 ?-999 ? NA NA A 203 mLYS.B 90 25.25 66.19 20.25 24.44 66.68 20.58 24.78 63.96 19.19 24.76 62.72 19.22 25.40 64.76 20.35 24.63 64.22 21.58 2 0 14.66-999 ?-999 ?-999 ? NA NA A 203 mLEU^B 91 24.21 64.63 18.21 24.29 65.62 18.32 24.33 64.01 15.79 25.18 64.82 15.49 23.53 64.05 17.08 22.15 64.69 16.88 3 0 14.44-999 ?-999 ?-999 ? NA NA A 203 mTYR^B 92 24.10 62.92 15.06 23.46 62.29 15.50 23.59 62.59 12.76 22.63 61.90 13.09 24.73 62.68 13.77 25.50 61.37 13.75 3 0 14.83-999 ?-999 ?-999 ? NA NA A 203 mSER^B 93 23.73 63.28 11.63 24.57 63.82 11.52 23.15 63.29 9.20 24.23 63.81 8.91 22.66 63.18 10.66 21.68 64.33 10.92 2 0 15.27-999 ?-999 ?-999 ? HG HG B 201 mLYS^B 94 22.25 62.85 8.33 21.45 62.46 8.78 21.02 63.27 6.30 20.01 62.62 6.58 22.37 62.89 6.90 22.83 61.54 6.29 2 0 13.18-999 ?-999 ?-999 ? HG HG B 201 mGLU^B 95 21.01 64.26 5.41 21.89 64.72 5.29 19.83 63.86 3.37 20.77 64.11 2.61 19.78 64.60 4.69 19.66 66.09 4.40 2 0 12.10-999 ?-999 ?-999 ? HG HG B 201 mILE^B 96 18.98 62.90 3.08 18.29 62.73 3.79 18.24 62.85 0.74 17.06 63.05 1.05 19.10 62.17 1.80 18.60 60.72 1.87 3 0 9.38-999 ?-999 ?-999 ? HG HG B 202 mLYS^B 97 18.81 63.18 -0.41 19.78 62.93 -0.47 17.32 62.84 -2.33 17.92 61.91 -2.87 18.06 63.86 -1.49 18.92 64.64 -2.47 2 0 9.51-999 ?-999 ?-999 ? HG HG B 202 mLEU^B 98 16.03 63.10 -2.49 15.73 63.91 -2.00 15.54 62.57 -4.79 15.77 63.77 -5.02 15.17 62.22 -3.34 13.70 62.53 -3.06 3 0 7.07-999 ?-999 ?-999 ? HG HG B 202 mLYS.B 99 15.70 61.60 -5.69 15.52 60.66 -5.39 14.84 62.37 -7.85 14.53 61.52 -8.69 16.12 62.08 -7.03 16.99 61.09 -7.79 2 0 8.89-999 ?-999 ?-999 ? HG HG B 202 mGLN.B 100 14.15 63.47 -7.55 14.48 64.01 -6.77 13.53 64.73 -9.48 13.96 65.85 -9.15 12.99 63.81 -8.35 11.79 64.41 -7.64 2 0 10.60-999 ?-999 ?-999 ? HG HG B 202 mGLY.B 101 13.56 64.13 -10.69 13.27 63.17 -10.74 15.43 64.66 -12.24 16.09 64.03 -11.39 14.01 64.96 -11.82-999.99-999.99-999.99 1 0 13.85-999 ?-999 ?-999 ? HG HG B 202 mILE.B 102 15.87 65.08 -13.44 15.21 65.57 -14.01 18.08 66.05 -13.60 17.81 67.04 -14.30 17.30 64.76 -13.78 17.28 64.39 -15.28 3 0 15.74-999 ?-999 ?-999 ? HG HG B 202 mGLU~B 103 18.97 66.19 -12.64 19.08 65.42 -12.01 20.80 67.46 -13.63 21.19 66.48 -14.24 19.68 67.46 -12.59 20.21 67.62 -11.18 2 0 17.37-999 ?-999 ?-999 ? HG HG B 202 mTHR~B 104 21.33 68.63 -13.90 20.97 69.33 -13.28 23.46 68.02 -15.04 23.76 67.59 -16.14 22.30 68.96 -14.90 22.82 70.39 -14.67 2 0 20.87-999 ?-999 ?-999 ? HG HG B 202 mGLU~B 105 24.15 67.72 -13.95 23.86 68.16 -13.10 24.78 65.48 -14.74 25.45 64.90 -15.59 25.27 66.78 -14.12 25.92 66.45 -12.80 2 0 20.61-999 ?-999 ?-999 ? HG HG B 202 mMET~B 106 23.60 65.01 -14.31 23.12 65.57 -13.65 22.71 63.97 -16.30 22.96 63.11 -17.12 23.11 63.75 -14.82 22.05 63.14 -13.94 2 0 18.37-999 ?-999 ?-999 ? HG HG B 202 mALA~B 107 22.12 65.09 -16.61 22.05 65.69 -15.81 22.77 65.46 -18.92 22.67 64.90 -20.00 21.62 65.45 -17.94 20.89 66.79 -17.90 2 0 20.81-999 ?-999 ?-999 ? HG HG B 202 mLYS~B 108 23.90 66.01 -18.47 23.80 66.40 -17.56 25.73 64.65 -19.48 26.18 64.35 -20.59 25.15 66.04 -19.24 26.13 67.04 -18.62 2 0 23.67-999 ?-999 ?-999 ? HG HG B 202 mLYS~B 109 25.65 63.75 -18.49 25.34 64.11 -17.61 25.11 61.79 -19.87 25.55 60.97 -20.64 26.01 62.36 -18.73 25.70 61.53 -17.46 2 0 22.38-999 ?-999 ?-999 ? HG HG B 202 mILE~B 110 23.80 62.05 -19.87 23.46 62.64 -19.13 23.32 62.08 -22.27 23.51 61.33 -23.23 22.94 61.49 -20.89 21.50 61.95 -20.60 3 0 22.36-999 ?-999 ?-999 ? HG HG B 202 mTHR~B 111 23.44 63.41 -22.35 23.27 63.93 -21.51 25.15 63.57 -24.16 25.36 63.38 -25.35 23.79 64.02 -23.61 23.58 65.55 -23.57 2 0 25.80-999 ?-999 ?-999 ? HG HG B 202 mLYS~B 112 26.14 63.34 -23.35 25.89 63.55 -22.40 27.28 61.47 -24.31 27.93 61.16 -25.33 27.43 62.87 -23.70 28.42 62.85 -22.59 2 0 27.22-999 ?-999 ?-999 ? HG HG B 202 mLEU~B 113 26.54 60.68 -23.57 26.13 61.11 -22.77 25.73 59.29 -25.34 26.27 58.68 -26.27 26.39 59.27 -23.98 25.70 58.44 -22.86 3 0 26.19-999 ?-999 ?-999 ? HG HG B 202 mVAL~B 114 24.66 60.03 -25.54 24.33 60.46 -24.70 24.95 60.67 -27.95 25.12 60.02 -28.99 24.01 60.19 -26.84 22.81 61.13 -26.78 3 0 27.80-999 ?-999 ?-999 ? HG HG B 202 mLYS~B 115 25.72 61.74 -27.74 25.53 62.19 -26.86 27.66 61.08 -29.16 27.80 60.88 -30.35 26.73 62.22 -28.68 27.71 63.27 -28.16 2 0 30.95-999 ?-999 ?-999 ? HG HG B 202 mASP~B 116 28.34 60.36 -28.27 28.14 60.63 -27.33 28.65 58.13 -29.32 29.43 57.37 -29.92 29.26 59.31 -28.53 29.80 58.54 -27.28 2 0 31.53-999 ?-999 ?-999 ? HG HG B 202 mSER~B 117 27.34 57.99 -29.23 26.83 58.71 -28.75 26.82 56.93 -31.36 26.69 55.96 -32.07 26.78 56.80 -29.85 25.31 56.61 -29.45 2 0 31.33-999 ?-999 ?-999 ? HG HG B 202 mLYS~B 118 26.92 58.18 -31.73 27.02 58.81 -30.96 25.48 58.55 -33.67 25.37 58.91 -34.81 26.89 58.61 -33.11 27.84 57.94 -34.09 2 0 34.46-999 ?-999 ?-999 ? HG HG B 202 mILE.B 119 24.45 58.16 -32.93 24.69 57.88 -32.00 22.71 59.57 -33.90 23.11 60.58 -33.27 23.10 58.16 -33.48 22.10 57.62 -32.44 3 0 33.45-999 ?-999 ?-999 ? HG HG B 202 mLYS.B 120 21.90 59.71 -34.96 21.52 58.88 -35.36 20.49 61.73 -34.73 19.45 61.77 -35.33 21.63 61.07 -35.45 21.44 61.19 -36.93 2 0 35.29-999 ?-999 ?-999 ? HG HG B 202 mVAL^B 121 20.74 62.12 -33.47 21.66 61.94 -33.11 20.25 63.99 -32.03 21.47 64.10 -31.80 19.64 62.78 -32.74 19.00 61.85 -31.70 3 0 32.57-999 ?-999 ?-999 ? HG HG B 202 mGLN^B 122 19.38 64.92 -31.70 18.44 64.73 -31.99 19.15 66.04 -29.56 18.04 65.50 -29.36 19.81 66.10 -30.97 19.57 67.42 -31.66 2 0 31.86-999 ?-999 ?-999 ? HG HG B 202 mTHR^B 123 19.91 66.58 -28.63 20.80 66.93 -28.92 19.13 68.00 -26.75 19.96 68.90 -26.94 19.35 66.59 -27.27 20.24 65.82 -26.27 2 0 -28.56-999 ?-999 ?-999 ? HG HG B 202s mGLN^B 124 18.02 68.19 -26.09 17.37 67.43 -26.14 17.55 69.14 -23.86 16.63 68.40 -23.49 17.77 69.42 -25.37 16.53 70.16 -25.90 2 0 27.84-999 ?-999 ?-999 ? HG HG B 202 mILE^B 125 18.39 69.78 -23.06 19.10 70.29 -23.54 17.20 70.79 -21.27 17.47 71.98 -21.39 18.26 69.73 -21.60 19.56 70.01 -20.82 3 0 24.97-999 ?-999 ?-999 ? HG HG B 202 mGLN^B 126 16.00 70.39 -20.89 15.90 69.40 -20.82 14.58 71.27 -19.12 13.89 70.31 -18.73 14.94 71.36 -20.62 13.66 71.00 -21.41 2 0 24.73-999 ?-999 ?-999 ? HG HG B 202 mGLY.B 127 14.99 72.23 -18.32 15.53 72.97 -18.72 15.22 70.80 -16.34 16.46 70.71 -16.44 14.57 72.08 -16.90-999.99-999.99-999.99 1 0 22.50-999 ?-999 ?-999 ? HG HG B 202 mGLU.B 128 14.41 69.84 -15.86 13.43 70.04 -15.94 14.55 67.36 -16.01 14.40 66.31 -15.39 14.92 68.62 -15.26 14.42 68.50 -13.81 2 0 18.92-999 ?-999 ?-999 ? HG HG B 202 mGLN^B 129 14.47 67.50 -17.32 14.65 68.45 -17.57 15.14 66.59 -19.53 15.72 67.64 -19.80 14.18 66.50 -18.32 12.81 66.81 -18.94 2 0 19.96-999 ?-999 ?-999 ? HG HG B 202 mVAL^B 130 15.24 65.52 -20.30 14.73 64.71 -20.00 15.21 65.31 -22.74 14.60 64.24 -22.81 16.07 65.60 -21.49 17.30 64.70 -21.47 3 0 22.42-999 ?-999 ?-999 ? HG HG B 202 mARG^B 131 15.16 66.28 -23.66 15.68 67.12 -23.49 15.22 65.38 -25.94 16.23 66.06 -26.25 14.32 65.95 -24.85 13.49 67.10 -25.36 2 0 25.46-999 ?-999 ?-999 ? HG HG B 202 mVAL^B 132 14.90 64.20 -26.47 14.08 63.78 -26.06 14.92 63.73 -28.86 13.79 63.24 -28.91 15.71 63.61 -27.56 16.04 62.15 -27.33 3 0 27.26-999 ?-999 ?-999 ? HG HG B 202 mTHR^B 133 15.49 64.36 -29.89 16.42 64.70 -29.72 15.58 64.11 -32.37 16.79 64.35 -32.44 14.77 64.54 -31.16 14.47 66.03 -31.39 2 0 30.91-999 ?-999 ?-999 ? HG HG B 202 mGLY^B 134 14.89 63.49 -33.31 13.92 63.38 -33.12 14.53 62.75 -35.66 13.30 62.74 -35.53 15.54 63.01 -34.53-999.99-999.99-999.99 1 0 33.82-999 ?-999 ?-999 ? HG HG B 202 mLYS.B 135 15.15 62.56 -36.84 16.15 62.58 -36.85 13.77 60.93 -37.98 12.64 60.71 -38.41 14.28 62.35 -38.00 15.00 62.62 -39.29 2 0 37.03-999 ?-999 ?-999 ? HG HG B 202 mSER~B 136 14.62 59.99 -37.55 15.50 60.30 -37.20 13.60 58.03 -36.32 14.31 58.05 -35.30 14.15 58.60 -37.62 15.31 57.70 -38.07 2 0 36.16-999 ?-999 ?-999 ? HG HG B 202 mARG~B 137 12.42 57.44 -36.37 11.97 57.42 -37.27 12.70 55.65 -34.70 12.93 55.32 -33.52 11.89 56.85 -35.14 10.40 56.62 -35.25 2 0 33.59-999 ?-999 ?-999 ? HG HG B 202 mASP~B 138 13.33 54.98 -35.65 13.16 55.31 -36.58 15.31 54.37 -34.40 15.66 53.67 -33.49 14.20 53.87 -35.31 14.91 53.27 -36.53 2 0 33.77-999 ?-999 ?-999 ? HG HG B 202 mASP~B 139 15.93 55.47 -34.78 15.56 55.91 -35.60 16.58 56.34 -32.60 17.41 56.19 -31.75 17.06 55.97 -34.01 17.78 57.16 -34.58 2 0 32.63-999 ?-999 ?-999 ? HG HG B 202 mLEU~B 140 15.35 56.79 -32.50 14.86 56.86 -33.37 14.73 55.91 -30.38 15.19 55.91 -29.22 14.79 57.16 -31.22 13.45 57.88 -31.31 3 0 29.70-999 ?-999 ?-999 ? HG HG B 202 mGLN~B 141 14.29 54.83 -31.01 14.03 54.97 -31.96 15.61 53.09 -29.86 15.89 52.74 -28.69 14.23 53.56 -30.28 13.39 52.54 -31.01 2 0 28.77-999 ?-999 ?-999 ? HG HG B 202 mALA~B 142 16.56 53.16 -30.78 16.27 53.47 -31.69 18.46 53.64 -29.27 19.21 53.07 -28.47 17.93 52.78 -30.43 18.87 52.93 -31.58 2 0 29.34-999 ?-999 ?-999 ? HG HG B 202 mVAL~B 143 18.13 54.92 -29.19 17.55 55.21 -29.94 18.10 55.34 -26.72 18.89 55.28 -25.74 18.59 55.80 -28.10 18.25 57.28 -28.35 3 0 27.04-999 ?-999 ?-999 ? HG HG B 202 mILE~B 144 16.83 54.97 -26.61 16.31 55.09 -27.46 16.92 53.20 -24.88 17.25 53.05 -23.71 16.22 54.45 -25.42 14.74 54.17 -25.66 3 0 24.03-999 ?-999 ?-999 ? HG HG B 202 mGLN~B 145 17.19 52.25 -25.77 16.85 52.45 -26.69 19.29 51.39 -24.95 19.86 50.78 -24.06 17.90 51.05 -25.46 18.06 50.17 -26.71 2 0 24.73-999 ?-999 ?-999 ? HG HG B 202 mLEU~B 146 19.87 52.38 -25.62 19.31 52.76 -26.35 21.19 53.40 -23.86 22.05 53.02 -23.07 21.20 52.84 -25.29 21.62 53.96 -26.24 3 0 25.14-999 ?-999 ?-999 ? HG HG B 202 mVAL~B 147 20.27 54.31 -23.58 19.65 54.55 -24.33 19.87 53.80 -21.22 20.41 53.73 -20.11 20.22 54.89 -22.25 19.28 56.09 -22.28 3 0 21.80-999 ?-999 ?-999 ? HG HG B 202 mLYS~B 148 19.02 52.86 -21.59 18.69 52.99 -22.52 19.75 50.81 -20.43 19.83 50.19 -19.35 18.60 51.74 -20.77 17.45 50.90 -21.39 2 0 20.28-999 ?-999 ?-999 ? HG HG B 202 mSER~B 149 20.72 50.72 -21.31 20.63 51.35 -22.09 22.97 50.37 -20.39 23.85 49.73 -19.81 21.81 49.74 -21.12 22.04 49.07 -22.49 2 0 22.11-999 ?-999 ?-999 ? HG HG B 202 mALA~B 150 23.00 51.72 -20.35 22.28 52.19 -20.85 23.72 52.27 -18.10 22.60 51.90 -17.73 24.08 52.37 -19.61 24.12 53.83 -20.06 2 0 21.25-999 ?-999 ?-999 ? HG HG B 202 mGLU.B 151 24.62 52.69 -17.25 25.48 52.93 -17.70 24.82 54.24 -15.43 25.88 54.31 -14.81 24.40 52.81 -15.82 25.26 51.89 -14.95 2 0 18.28-999 ?-999 ?-999 ? HG HG B 202 mLEU.B 152 24.08 55.26 -15.79 23.27 54.98 -16.30 24.27 57.07 -14.02 24.85 58.12 -13.63 24.41 56.65 -15.47 23.60 57.56 -16.41 3 0 17.81-999 ?-999 ?-999 ? HG HG B 202 mGLY.B 153 23.59 56.30 -13.17 23.16 55.50 -13.58 22.12 56.98 -11.25 22.05 57.36 -10.08 23.51 56.64 -11.75-999.99-999.99-999.99 1 0 14.45-999 ?-999 ?-999 ? HG HG B 202 mGLN.B 154 21.06 56.91 -12.04 21.26 56.64 -12.98 18.74 56.63 -12.53 19.10 56.51 -13.69 19.71 57.21 -11.53 19.41 58.66 -11.22 2 0 11.94-999 ?-999 ?-999 ? HG HG B 202 mPRO.B 155 17.61 56.15 -12.08 17.50 56.24 -11.09 15.97 56.55 -13.92 15.68 57.71 -13.57 16.63 55.54 -12.99 15.67 54.87 -11.99 3 0 11.88-999 ?-999 ?-999 ? HG HG B 202 mPHE.B 156 15.60 56.12 -15.12 15.82 55.16 -15.29 13.63 56.45 -16.65 13.49 55.27 -17.01 14.92 57.00 -16.08 15.86 57.05 -17.33 3 0 14.63-999 ?-999 ?-999 ? HG HG B 202 mGLN^B 157 12.70 57.37 -16.89 12.89 58.28 -16.54 11.51 57.75 -18.97 12.15 58.78 -19.16 11.50 56.96 -17.63 10.19 57.03 -16.90 2 0 16.19-999 ?-999 ?-999 ? HG HG B 202 mPHE^B 158 10.78 57.20 -19.92 10.31 56.38 -19.60 9.19 57.90 -21.62 8.45 56.92 -21.65 10.65 57.68 -21.26 11.13 56.49 -22.12 3 0 19.94-999 ?-999 ?-999 ? HG HG B 202 mASN^B 159 8.87 59.17 -21.88 9.59 59.86 -21.78 7.40 60.53 -23.31 8.38 60.83 -24.01 7.48 59.42 -22.29 6.68 59.64 -21.00 2 0 21.81-999 ?-999 ?-999 ? HG HG B 202 mASN^B 160 6.22 61.12 -23.41 5.56 60.74 -22.76 6.40 61.95 -25.75 7.11 62.82 -26.26 5.90 62.19 -24.34 6.45 63.50 -23.80 2 0 24.79-999 ?-999 ?-999 ? HG HG B 202 mPHE^B 161 6.13 60.78 -26.33 5.63 60.14 -25.75 5.72 61.38 -28.65 4.50 61.43 -28.47 6.53 60.49 -27.69 6.23 59.01 -28.00 3 0 27.38-999 ?-999 ?-999 ? HG HG B 202 mARG^B 162 6.39 62.04 -29.59 7.37 61.87 -29.61 6.12 62.77 -31.97 7.28 62.53 -32.28 5.68 62.93 -30.52 5.90 64.37 -30.06 2 0 30.78-999 ?-999 ?-999 ? HG HG B 202 mASP.B 163 5.18 62.91 -32.89 4.28 63.10 -32.51 6.50 63.77 -34.81 7.15 63.41 -35.80 5.43 62.80 -34.32 4.20 63.16 -35.16 2 0 34.40-999 ?-999 ?-999 ? HG HG B 202