HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 07-MAY-07 2Z0R COMPND PUTATIVE UNCHARACTERIZED PROTEIN TTHA0547; COMPND 3 CHAIN: A, B, C, D, E, F, G, H, I, J, K, L; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS; SOURCE 3 ORGANISM_TAXID: 300852; SOURCE 4 STRAIN: HB8; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 8 EXPRESSION_SYSTEM_PLASMID: PET11A AUTHOR K.MURAYAMA,M.KATO-MURAYAMA,T.TERADA,M.SHIROUZU,S.YOKOYAMA,RIKEN AUTHOR 2 STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE (RSGI) HET MSE A 51 8 HET MSE A 71 8 HET MSE A 78 8 HET MSE B 51 8 HET MSE B 71 8 HET MSE B 78 8 HET MSE C 51 8 HET MSE C 71 8 HET MSE C 78 8 HET MSE D 51 8 HET MSE D 71 8 HET MSE D 78 8 HET MSE E 51 8 HET MSE E 71 8 HET MSE E 78 8 HET MSE F 51 8 HET MSE F 71 8 HET MSE F 78 8 HET MSE G 51 8 HET MSE G 71 8 HET MSE G 78 8 HET MSE H 51 8 HET MSE H 71 8 HET MSE H 78 8 HET MSE I 51 8 HET MSE I 71 8 HET MSE I 78 8 HET MSE J 51 8 HET MSE J 71 8 HET MSE J 78 8 HET MSE K 51 8 HET MSE K 71 8 HET MSE K 78 8 HET MSE L 51 8 HET MSE L 71 8 HET MSE L 78 8 HET SO4 A 501 5 HET SO4 F 502 5 HET SO4 E 503 5 HET SO4 I 504 5 HET SO4 G 505 5 HET SO4 D 506 5 HET SO4 K 507 5 HET SO4 L 508 5 HET CL F 601 1 HET CL C 602 1 HET CL E 603 1 HET CL I 604 1 HET CL G 605 1 HET CL G 606 1 HET CL B 607 1 HET CL D 608 1 HET CL K 609 1 HET CL K 610 1 HET CL E 611 1 SITE 1 AC1 2 TYR A 10 ARG A 36 SITE 1 AC2 2 TYR F 10 ARG F 36 SITE 1 AC3 2 TYR E 10 ARG E 36 SITE 1 AC4 2 TYR I 10 ARG I 36 SITE 1 AC5 3 TYR G 10 ARG G 36 HOH G 631 SITE 1 AC6 2 TYR D 10 ARG D 36 SITE 1 AC7 2 TYR K 10 ARG K 36 SITE 1 AC8 3 TYR L 10 ARG L 36 HOH L 285 SITE 1 AC9 2 ARG F 36 ALA F 55 SITE 1 BC1 1 GLY C 50 SITE 1 BC2 1 GLY E 50 SITE 1 BC3 3 ARG I 36 ARG I 52 ALA I 55 SITE 1 BC4 1 ARG G 59 SITE 1 BC5 2 GLY B 50 HOH B 621 SITE 1 BC6 1 ARG D 36 SITE 1 BC7 2 ARG K 36 ALA K 55 SITE 1 BC8 1 ARG K 59 SITE 1 BC9 1 ARG E 52 mLEU.A 5 40.73 38.71 83.53 41.23 38.69 82.67 40.04 40.14 85.40 39.60 40.38 86.52 39.99 38.74 84.83 40.62 37.79 85.83 3 0 13.36-999 ?-999 ?-999 ? O4 SO4 A 501 mSER.A 6 40.57 41.06 84.60 40.86 40.71 83.71 39.41 43.17 85.33 39.34 43.95 86.29 40.72 42.45 85.01 41.49 43.22 83.92 2 0 12.73-999 ?-999 ?-999 ? O4 SO4 A 501 mGLY.A 7 38.37 42.91 84.55 38.53 42.24 83.83 36.28 43.12 85.97 36.80 42.50 86.90 37.10 43.59 84.78-999.99-999.99-999.99 1 0 8.97-999 ?-999 ?-999 ? O4 SO4 A 501 mTHR.A 8 35.00 43.43 85.94 34.72 43.94 85.12 33.88 41.54 87.00 33.90 40.89 85.96 34.07 43.05 86.99 32.70 43.72 86.77 2 0 6.40-999 ?-999 ?-999 ? O4 SO4 A 501 mTRP^A 9 33.68 40.98 88.19 33.72 41.61 88.97 31.96 39.33 88.61 31.36 40.03 89.43 33.43 39.55 88.32 34.24 38.94 89.47 3 0 8.21-999 ?-999 ?-999 ? O4 SO4 A 501 mTYR^A 10 31.37 38.35 87.93 31.96 37.89 87.27 29.99 36.65 88.81 30.57 35.70 88.28 29.97 38.01 88.15 29.22 37.97 86.82 3 0 -7.90-999 ?-999 ?-999 ? O4 SO4 A 501s mVAL^A 11 29.39 36.57 89.99 28.96 37.42 90.30 27.98 34.99 91.22 27.06 35.80 91.09 29.38 35.34 90.75 30.30 35.47 91.98 3 0 11.05-999 ?-999 ?-999 ? O3 SO4 A 501 mLEU^A 12 27.83 33.78 91.75 28.67 33.23 91.77 26.55 33.40 93.78 27.56 33.13 94.43 26.55 33.32 92.26 26.30 31.86 91.84 3 0 13.08-999 ?-999 ?-999 ? O3 SO4 A 501 mGLU^A 13 25.41 33.79 94.34 24.68 34.00 93.68 23.95 33.23 96.16 22.98 33.29 95.40 25.26 33.90 95.78 25.18 35.35 96.23 2 0 14.51-999 ?-999 ?-999 ? O3 SO4 A 501 mGLY.A 14 23.94 32.61 97.34 24.81 32.63 97.83 22.66 32.47 99.27 22.41 33.65 99.49 22.75 31.97 97.85-999.99-999.99-999.99 1 0 17.64-999 ?-999 ?-999 ? O3 SO4 A 501 mASP.A 15 22.84 31.58 100.24 22.97 30.63 99.93 24.19 32.73 101.72 25.06 32.53 100.87 22.85 32.01 101.63 22.83 30.81 102.57 2 0 20.21-999 ?-999 ?-999 ? O3 SO4 A 501 mPRO.A 16 24.37 33.59 102.73 23.60 33.69 103.36 26.87 33.37 102.88 26.91 32.37 103.60 25.65 34.30 102.85 25.47 35.10 104.14 3 0 18.21-999 ?-999 ?-999 ? CL CL F 601 mGLY.A 17 27.88 33.71 102.07 27.74 34.54 101.53 28.81 31.64 101.19 29.74 31.00 100.71 29.06 32.88 102.02-999.99-999.99-999.99 1 0 16.04-999 ?-999 ?-999 ? CL CL F 601 mGLU.A 18 27.54 31.28 101.03 26.86 31.86 101.47 27.30 30.45 98.77 26.58 31.31 98.26 27.23 30.11 100.24 25.83 29.57 100.54 2 0 19.50-999 ?-999 ?-999 ? CL CL F 601 mHIS.A 19 28.23 29.79 98.10 28.79 29.17 98.66 28.18 28.55 96.18 28.02 27.60 96.98 28.39 29.96 96.69 29.79 30.50 96.37 3 0 18.30-999 ?-999 ?-999 ? O3 SO4 A 501 mLEU.A 20 28.13 28.39 94.87 28.26 29.22 94.34 29.26 26.41 94.26 30.14 26.83 93.51 27.91 27.08 94.30 27.33 27.24 92.89 3 0 19.30-999 ?-999 ?-999 ? CL CL B 607 mVAL^A 21 29.45 25.39 95.09 28.68 25.19 95.69 30.40 23.25 94.58 29.38 22.66 94.94 30.71 24.64 95.08 31.35 24.54 96.50 3 0 17.53-999 ?-999 ?-999 ? CL CL B 607 mVAL^A 22 31.27 22.74 93.72 32.03 23.34 93.48 32.37 20.58 93.42 33.47 21.11 93.30 31.10 21.39 93.20 30.78 21.40 91.68 3 0 14.34-999 ?-999 ?-999 ? CL CL B 607 mGLU^A 23 32.21 19.32 93.79 31.26 19.03 93.92 33.47 17.59 92.72 32.63 16.74 92.44 33.35 18.45 93.97 33.20 17.59 95.23 2 0 13.55-999 ?-999 ?-999 ? CL CL B 607 mALA^A 24 34.52 17.86 91.96 35.10 18.60 92.32 36.29 17.31 90.49 36.93 18.16 91.12 34.80 17.16 90.72 34.03 17.79 89.57 2 0 9.94-999 ?-999 ?-999 ? CL CL B 607 mLEU.A 25 36.83 16.51 89.59 36.19 15.90 89.11 38.85 16.17 90.70 38.24 15.39 91.44 38.26 16.54 89.33 38.66 17.94 88.85 3 0 8.79-999 ?-999 ?-999 ? CL CL B 607 mGLY.A 26 40.01 16.70 91.07 40.44 17.34 90.43 40.15 17.16 93.57 40.45 16.79 94.71 40.53 16.31 92.36-999.99-999.99-999.99 1 0 12.39-999 ?-999 ?-999 ? CL CL B 607 mGLU^A 27 39.49 18.30 93.36 39.26 18.49 92.40 37.79 19.86 94.47 36.85 19.43 93.82 39.15 19.17 94.48 40.26 20.21 94.65 2 0 14.39-999 ?-999 ?-999 ? CL CL B 607 mARG^A 28 37.72 20.94 95.25 38.57 21.15 95.73 36.59 22.93 94.48 37.62 23.60 94.41 36.50 21.73 95.40 36.34 22.14 96.86 2 0 15.71-999 ?-999 ?-999 ? CL CL B 607 mLEU^A 29 35.50 23.21 93.77 34.72 22.61 93.95 34.24 25.16 92.86 33.16 24.70 93.23 35.49 24.31 92.82 35.62 23.76 91.39 3 0 14.73-999 ?-999 ?-999 ? CL CL B 607 mSER^A 30 34.39 26.41 92.44 35.33 26.67 92.21 33.33 27.93 90.95 34.07 27.45 90.09 33.27 27.32 92.35 33.35 28.42 93.41 2 0 16.55-999 ?-999 ?-999 ? CL CL B 607 mGLY^A 31 32.56 28.99 90.72 32.00 29.30 91.49 32.55 31.12 89.40 31.88 31.76 90.21 32.58 29.60 89.40-999.99-999.99-999.99 1 0 16.67-999 ?-999 ?-999 ? O4 SO4 A 501 mILE^A 32 33.28 31.69 88.45 33.77 31.05 87.86 33.12 33.46 86.82 33.65 32.78 85.94 33.35 33.13 88.30 34.72 33.65 88.76 3 0 13.41-999 ?-999 ?-999 ? O4 SO4 A 501 mTRP.A 33 32.30 34.47 86.54 31.91 34.92 87.34 32.52 36.25 84.85 32.50 37.14 85.71 32.04 34.85 85.16 30.55 34.72 84.85 3 0 10.98-999 ?-999 ?-999 ? O4 SO4 A 501 mTHR.A 34 32.97 36.43 83.61 32.94 35.60 83.06 32.33 38.48 82.46 32.35 39.71 82.36 33.48 37.71 83.11 34.57 37.47 82.04 2 0 9.34-999 ?-999 ?-999 ? O4 SO4 A 501 mSER~A 35 31.31 37.74 82.03 31.42 36.76 82.19 28.87 38.08 82.18 28.61 36.96 82.62 30.14 38.31 81.37 29.99 37.69 79.98 2 0 7.99-999 ?-999 ?-999 ? O1 SO4 A 501 mARG~A 36 28.08 39.13 82.37 28.40 39.99 81.97 25.93 38.03 82.33 25.10 37.32 82.90 26.84 38.97 83.13 26.15 40.32 83.33 2 0 -5.78-999 ?-999 ?-999 ? O1 SO4 A 501s mGLU~A 37 26.10 38.04 81.01 26.82 38.67 80.71 25.52 35.75 80.36 24.57 34.98 80.46 25.32 37.23 80.10 25.69 37.56 78.65 2 0 8.51-999 ?-999 ?-999 ? O1 SO4 A 501 mLEU~A 38 26.78 35.34 80.46 27.47 36.06 80.35 26.64 33.54 82.11 26.11 32.44 82.30 27.09 33.95 80.72 28.59 33.71 80.56 3 0 11.26-999 ?-999 ?-999 ? O1 SO4 A 501 mALA~A 39 26.83 34.42 83.09 27.27 35.27 82.80 24.93 33.96 84.57 24.44 33.01 85.18 26.44 34.13 84.46 26.91 35.25 85.38 2 0 10.46-999 ?-999 ?-999 ? O1 SO4 A 501 mGLU~A 40 24.18 34.89 83.97 24.70 35.61 83.51 22.19 33.66 83.18 21.13 33.10 83.48 22.73 34.83 84.00 22.12 36.14 83.49 2 0 10.35-999 ?-999 ?-999 ? O1 SO4 A 501 mALA~A 41 22.93 33.28 82.13 23.76 33.81 81.98 22.70 30.87 82.10 21.88 29.96 82.06 22.49 32.16 81.30 23.29 32.12 79.99 2 0 13.30-999 ?-999 ?-999 ? O1 SO4 A 501 mPHE~A 42 23.80 30.81 82.84 24.39 31.61 82.79 23.01 29.52 84.75 22.48 28.45 85.02 24.07 29.63 83.65 25.45 29.73 84.31 3 0 15.12-999 ?-999 ?-999 ? O1 SO4 A 501 mLEU~A 43 22.72 30.65 85.39 23.22 31.46 85.08 20.39 30.21 85.94 19.69 29.43 86.59 21.75 30.65 86.46 21.65 32.04 87.10 3 0 14.78-999 ?-999 ?-999 ? O1 SO4 A 501 mALA~A 44 20.03 30.69 84.75 20.71 31.29 84.32 18.56 28.87 83.95 17.44 28.38 83.96 18.74 30.36 84.15 18.58 31.08 82.83 2 0 16.04-999 ?-999 ?-999 ? O1 SO4 A 501 mHIS~A 45 19.67 28.16 83.76 20.51 28.71 83.77 19.86 25.94 84.85 19.86 24.72 84.86 19.66 26.71 83.56 20.74 26.31 82.55 3 0 19.03-999 ?-999 ?-999 ? O1 SO4 A 501 mHIS.A 46 20.06 26.66 85.95 20.06 27.65 85.79 19.27 26.65 88.25 19.63 27.47 89.10 20.24 26.04 87.25 21.69 26.19 87.71 3 0 19.69-999 ?-999 ?-999 ? O1 SO4 A 501 mPRO.A 47 18.00 26.27 88.14 17.85 25.62 87.39 16.85 25.87 90.25 17.47 24.81 90.30 16.92 26.74 89.00 15.66 26.55 88.13 3 0 20.64-999 ?-999 ?-999 ? O1 SO4 A 501 mHIS.A 48 16.08 26.33 91.23 15.66 27.22 91.05 17.10 25.48 93.37 17.11 24.68 94.31 15.88 25.58 92.47 15.37 24.18 92.14 3 0 22.91-999 ?-999 ?-999 ? O3 SO4 A 501 mLEU.A 49 18.13 26.27 93.10 17.99 26.88 92.32 19.44 27.48 94.78 20.44 27.69 95.47 19.34 26.23 93.92 20.58 26.11 93.02 3 0 21.41-999 ?-999 ?-999 ? O3 SO4 A 501 mGLY.A 50 18.38 28.30 94.73 17.65 27.98 94.12 19.39 30.53 95.21 19.70 31.37 96.06 18.29 29.53 95.49-999.99-999.99-999.99 1 0 19.64-999 ?-999 ?-999 ? O3 SO4 A 501 mMETA 51 19.97 30.46 94.02 19.59 29.77 93.41 20.67 32.61 92.90 19.57 32.70 92.35 21.07 31.34 93.65 22.08 30.55 92.81 2 0 16.32-999 ?-999 ?-999 ? O3 SO4 A 501 mARG^A 52 21.57 33.58 92.89 22.39 33.38 93.41 22.72 35.34 91.70 23.75 35.00 92.26 21.36 34.84 92.17 20.69 35.89 93.06 2 0 12.68-999 ?-999 ?-999 ? O3 SO4 A 501 mVAL^A 53 22.71 36.15 90.66 21.80 36.33 90.27 24.20 38.05 90.83 23.28 38.83 91.06 23.95 36.71 90.15 23.87 36.89 88.61 3 0 9.42-999 ?-999 ?-999 ? O3 SO4 A 501 mSER^A 54 25.44 38.28 91.21 26.08 37.54 91.02 27.14 39.98 91.24 27.98 39.15 90.90 25.82 39.53 91.85 25.94 39.34 93.37 2 0 7.66-999 ?-999 ?-999 ? O3 SO4 A 501 mALA^A 55 27.33 41.28 91.08 26.58 41.86 91.41 29.58 42.28 91.48 29.23 43.02 92.40 28.55 41.78 90.47 28.22 42.88 89.46 2 0 5.56-999 ?-999 ?-999 ? O3 SO4 A 501 mLEU^A 56 30.83 41.88 91.30 30.95 41.26 90.52 32.81 43.25 91.39 33.63 42.82 90.57 31.92 42.30 92.17 32.76 41.11 92.62 3 0 8.31-999 ?-999 ?-999 ? O4 SO4 A 501 mGLU.A 57 32.65 44.55 91.63 31.96 44.76 92.33 34.72 45.94 91.67 35.77 46.12 91.05 33.44 45.55 90.93 32.58 46.80 90.66 2 0 7.66-999 ?-999 ?-999 ? O4 SO4 A 501 mSER~A 58 34.63 46.06 92.99 33.72 45.87 93.36 36.85 45.37 93.92 36.57 44.17 93.79 35.77 46.44 93.81 35.32 46.79 95.23 2 0 11.42-999 ?-999 ?-999 ? O4 SO4 A 501 mARG~A 59 38.07 45.81 94.17 38.15 46.81 94.22 38.94 44.31 95.73 39.35 43.19 96.02 39.19 44.91 94.35 40.51 45.69 94.35 2 0 12.60-999 ?-999 ?-999 ? CL CL F 601 mALA~A 60 38.26 45.07 96.57 37.97 45.95 96.19 36.76 43.69 97.99 36.63 42.90 98.92 37.96 44.64 97.94 37.71 45.86 98.82 2 0 9.75-999 ?-999 ?-999 ? CL CL F 601 mLEU~A 61 35.89 43.78 96.99 36.09 44.48 96.31 35.21 41.56 96.37 34.71 40.51 96.75 34.74 42.90 96.94 33.64 43.53 96.08 3 0 11.87-999 ?-999 ?-999 ? CL CL F 601 mLYS~A 62 36.18 41.61 95.46 36.48 42.53 95.22 37.50 39.63 95.94 37.40 38.41 96.02 36.72 40.39 94.88 37.63 40.71 93.69 2 0 12.43-999 ?-999 ?-999 ? CL CL F 601 mGLU~A 63 38.25 40.36 96.77 38.23 41.35 96.58 38.12 39.06 98.86 38.34 37.90 99.21 39.03 39.76 97.85 39.85 40.81 98.62 2 0 8.86-999 ?-999 ?-999 ? CL CL F 601 mALA~A 64 37.10 39.78 99.33 37.03 40.70 98.97 35.55 37.93 99.77 35.29 36.99 100.52 36.18 39.21 100.32 35.12 40.22 100.69 2 0 8.51-999 ?-999 ?-999 ? CL CL F 601 mTYR~A 65 35.31 37.89 98.47 35.56 38.73 97.98 35.74 35.55 97.83 35.38 34.42 98.18 34.74 36.72 97.81 34.37 37.09 96.37 3 0 11.94-999 ?-999 ?-999 ? CL CL F 601 mLEU~A 66 36.98 35.82 97.46 37.15 36.78 97.22 38.38 34.24 98.79 38.71 33.07 98.94 38.00 34.78 97.41 39.25 35.29 96.69 3 0 11.51-999 ?-999 ?-999 ? CL CL F 601 mARG~A 67 38.35 35.10 99.80 38.09 36.04 99.56 37.59 33.73 101.67 37.88 32.78 102.38 38.68 34.66 101.14 38.89 35.85 102.07 2 0 8.86-999 ?-999 ?-999 ? CL CL F 601 mALA~A 68 36.33 33.99 101.32 36.20 34.80 100.74 35.45 31.75 101.12 35.29 30.71 101.78 35.24 33.12 101.77 33.88 33.71 101.38 2 0 11.46-999 ?-999 ?-999 ? CL CL F 601 mLEU~A 69 35.80 31.74 99.84 35.87 32.65 99.43 37.27 29.80 99.75 37.27 28.58 99.93 36.07 30.50 99.12 36.41 30.78 97.66 3 0 14.10-999 ?-999 ?-999 ? CL CL F 601 mGLY~A 70 38.30 30.58 100.07 38.19 31.55 99.85 39.14 29.29 101.97 39.64 28.19 102.22 39.48 30.01 100.68-999.99-999.99-999.99 1 0 12.66-999 ?-999 ?-999 ? CL CL F 601 mMETA 71 38.29 29.90 102.79 37.97 30.79 102.47 36.95 28.10 103.84 36.79 27.27 104.73 37.88 29.29 104.05 37.23 30.33 104.96 2 0 12.80-999 ?-999 ?-999 ? CL CL F 601 mLEU~A 72 36.32 28.02 102.67 36.50 28.78 102.05 36.28 25.82 101.66 35.74 24.85 101.11 35.45 26.90 102.36 34.29 27.34 101.45 3 0 16.21-999 ?-999 ?-999 ? CL CL F 601 mGLN.A 73 37.60 25.98 101.69 37.90 26.81 102.16 38.23 24.85 99.57 38.22 23.73 99.05 38.50 25.02 101.07 38.38 23.65 101.76 2 0 17.29-999 ?-999 ?-999 ? CL CL F 601 mVAL.A 74 37.97 25.96 98.88 37.95 26.79 99.43 39.04 26.46 96.88 39.34 27.64 97.01 37.74 25.92 97.45 36.58 26.84 97.03 3 0 18.05-999 ?-999 ?-999 ? CL CL F 601 mGLU.A 75 39.82 25.59 96.25 39.43 24.67 96.19 41.12 26.48 94.28 42.13 27.00 93.82 41.11 25.97 95.70 42.07 24.77 95.77 2 0 18.40-999 ?-999 ?-999 ? CL CL F 601 mALA^A 76 40.01 26.33 93.57 39.25 25.90 94.05 38.56 27.15 91.73 37.57 26.59 92.20 39.96 26.79 92.19 40.56 25.72 91.27 2 0 16.42-999 ?-999 ?-999 ? CL CL B 607 mVAL^A 77 38.49 28.08 90.79 39.36 28.45 90.49 37.21 28.34 88.76 38.25 28.48 88.12 37.20 28.50 90.27 36.91 29.96 90.61 3 0 15.99-999 ?-999 ?-999 ? CL CL B 607 mMETA 78 36.05 28.01 88.21 35.30 27.89 88.87 35.60 29.25 86.26 34.77 29.97 86.83 35.90 27.86 86.78 34.71 26.95 86.48 2 0 13.59-999 ?-999 ?-999 ? CL CL B 607 mVAL^A 79 36.28 29.65 85.19 36.93 28.98 84.83 35.17 30.87 83.39 35.48 30.15 82.44 36.06 30.97 84.62 37.39 31.63 84.25 3 0 15.82-999 ?-999 ?-999 ? CL CL B 607 mASP.A 80 34.05 31.60 83.42 33.94 32.12 84.26 32.64 30.23 81.86 32.64 29.93 80.67 33.09 31.61 82.32 33.66 32.40 81.13 2 0 14.68-999 ?-999 ?-999 ? O4 SO4 A 501 mTYR.A 81 32.25 29.39 82.81 32.29 29.76 83.74 30.51 28.05 81.68 29.66 28.93 81.86 31.81 28.03 82.50 31.58 27.25 83.80 3 0 13.16-999 ?-999 ?-999 ? CL CL B 607 mARG.A 82 30.37 27.08 80.78 31.15 26.45 80.75 29.30 25.68 79.08 30.41 25.24 78.79 29.18 26.94 79.94 29.01 28.16 79.04 2 0 13.17-999 ?-999 ?-999 ? CL CL B 607 mPRO.A 83 28.17 25.09 78.67 27.33 25.54 78.98 28.75 24.19 76.46 28.81 25.35 76.06 28.19 23.88 77.84 26.72 23.48 77.76 3 0 11.67-999 ?-999 ?-999 ? CL CL B 607 mGLY.A 84 29.15 23.14 75.75 29.07 22.26 76.22 31.03 23.93 74.24 31.30 24.58 73.23 29.67 23.29 74.41-999.99-999.99-999.99 1 0 11.81-999 ?-999 ?-999 ? CL CL B 607 mTHR.A 85 31.91 23.77 75.22 31.58 23.24 76.00 34.21 23.20 74.90 33.89 22.06 75.22 33.24 24.35 75.13 33.63 25.09 76.43 2 0 10.83-999 ?-999 ?-999 ? CL CL B 607 mHIS.A 86 35.38 23.49 74.34 35.51 24.45 74.10 36.92 22.04 75.47 36.90 20.86 75.85 36.36 22.44 74.12 37.49 22.93 73.20 3 0 9.70-999 ?-999 ?-999 ? CL CL B 607 mARG.A 87 37.43 23.02 76.21 37.39 23.92 75.77 37.52 23.94 78.45 37.07 24.99 77.97 37.98 22.80 77.54 39.51 22.78 77.51 2 0 8.29-999 ?-999 ?-999 ? CL CL B 607 mALA.A 88 37.63 23.73 79.76 38.00 22.84 80.01 38.41 25.55 81.18 39.54 25.09 81.10 37.21 24.74 80.72 36.53 24.08 81.92 2 0 9.28-999 ?-999 ?-999 ? CL CL B 607 mGLN^A 89 38.15 26.77 81.64 37.18 27.00 81.64 39.20 27.60 83.65 38.19 27.92 84.29 39.20 27.66 82.12 38.92 29.08 81.63 2 0 12.61-999 ?-999 ?-999 ? CL CL B 607 mVAL^A 90 40.32 27.18 84.22 41.06 26.98 83.58 41.51 27.97 86.24 42.61 28.08 85.70 40.44 27.05 85.67 40.80 25.59 86.05 3 0 13.25-999 ?-999 ?-999 ? CL CL B 607 mALA^A 91 41.19 28.64 87.35 40.26 28.45 87.69 42.22 29.26 89.47 41.20 29.19 90.17 42.12 29.55 87.98 41.67 30.98 87.75 2 0 16.87-999 ?-999 ?-999 ? CL CL B 607 mARG^A 92 43.44 29.10 89.97 44.18 29.17 89.30 43.17 30.02 92.19 43.45 31.17 91.85 43.65 28.83 91.39 45.14 28.60 91.69 2 0 18.62-999 ?-999 ?-999 ? CL CL B 607 mVAL~A 93 42.44 29.76 93.27 42.27 28.79 93.43 43.14 31.56 94.72 43.08 32.76 94.96 41.95 30.82 94.12 41.06 30.27 95.25 3 0 15.76-999 ?-999 ?-999 ? CL CL F 601 mLYS~A 94 44.24 30.83 94.95 44.15 29.87 94.70 46.03 32.42 94.52 46.50 33.49 94.91 45.44 31.43 95.51 46.47 30.35 95.84 2 0 14.67-999 ?-999 ?-999 ? CL CL F 601 mASP~A 95 46.01 32.08 93.24 45.61 31.19 93.04 45.68 34.25 92.15 46.17 35.35 92.35 46.54 32.99 92.23 46.60 32.31 90.85 2 0 16.59-999 ?-999 ?-999 ? CL CL F 601 mLEU~A 96 44.40 34.06 91.85 44.14 33.11 91.71 43.56 36.05 93.00 43.51 37.28 92.93 43.45 35.18 91.76 42.02 34.66 91.64 3 0 15.50-999 ?-999 ?-999 ? CL CL F 601 mLEU~A 97 43.73 35.39 94.14 43.76 34.40 94.04 45.06 37.01 95.39 44.93 38.21 95.60 43.84 36.08 95.41 43.95 35.05 96.54 3 0 11.86-999 ?-999 ?-999 ? CL CL F 601 mGLU~A 98 46.24 36.45 95.13 46.21 35.46 94.97 47.34 38.36 94.03 47.76 39.49 94.25 47.46 37.26 95.08 48.67 36.39 94.75 2 0 12.73-999 ?-999 ?-999 ? CL CL F 601 mGLU~A 99 46.76 38.01 92.88 46.48 37.06 92.83 45.77 40.17 92.28 46.19 41.32 92.12 46.58 38.97 91.79 45.88 38.31 90.61 2 0 15.02-999 ?-999 ?-999 ? CL CL F 601 mVAL~A 100 44.62 39.90 92.88 44.41 38.92 92.95 44.42 41.81 94.45 44.16 43.01 94.54 43.74 40.95 93.39 42.44 40.37 93.99 3 0 12.70-999 ?-999 ?-999 ? CL CL F 601 mARG~A 101 45.26 41.19 95.26 45.36 40.21 95.08 46.73 43.08 95.71 46.56 44.21 96.22 45.98 41.90 96.31 46.97 40.97 97.01 2 0 10.42-999 ?-999 ?-999 ? CL CL F 601 mASP.B 4 9.10 7.47 90.69 8.85 8.18 90.03 10.97 6.13 91.58 11.59 6.36 90.54 9.48 6.43 91.68 8.69 5.14 91.42 2 0 29.84-999 ?-999 ?-999 ? CL CL B 607 mLEU.B 5 11.53 5.60 92.66 10.90 5.46 93.43 13.22 3.80 92.46 14.37 3.37 92.55 12.94 5.28 92.70 13.54 5.71 94.04 3 0 27.50-999 ?-999 ?-999 ? CL CL D 608 mSER.B 6 12.19 3.01 92.18 11.29 3.45 92.17 13.09 1.61 90.55 13.03 2.62 89.85 12.43 1.60 91.92 11.12 0.80 91.90 2 0 24.78-999 ?-999 ?-999 ? CL CL D 608 mGLY.B 7 13.75 0.53 90.17 13.73 -0.24 90.80 15.81 1.14 89.00 16.14 1.79 90.00 14.42 0.54 88.88-999.99-999.99-999.99 1 0 23.58-999 ?-999 ?-999 ? CL CL D 608 mTHR.B 8 16.63 0.95 87.98 16.22 0.44 87.22 18.16 2.92 88.29 17.45 3.77 87.75 17.98 1.44 87.97 18.63 1.18 86.61 2 0 23.11-999 ?-999 ?-999 ? CL CL D 608 mTRP^B 9 19.11 3.22 89.17 19.58 2.44 89.56 20.60 4.95 88.60 21.51 4.14 88.44 19.42 4.60 89.50 19.86 4.76 90.96 3 0 21.47-999 ?-999 ?-999 ? CL CL B 607 mTYR^B 10 20.58 6.14 88.01 19.76 6.68 88.22 22.28 7.77 87.89 21.58 8.71 88.23 21.66 6.59 87.15 21.11 7.00 85.78 3 0 17.84-999 ?-999 ?-999 ? CL CL B 607 mVAL^B 11 23.58 7.68 88.15 24.02 6.85 87.81 25.58 9.12 88.15 26.01 8.43 87.23 24.29 8.73 88.87 24.67 8.27 90.30 3 0 15.54-999 ?-999 ?-999 ? CL CL B 607 mLEU^B 12 26.19 10.21 88.60 25.73 10.67 89.35 28.64 10.25 88.85 28.65 10.35 90.08 27.43 10.69 88.01 27.39 12.21 87.83 3 0 11.97-999 ?-999 ?-999 ? CL CL B 607 mGLU^B 13 29.66 9.76 88.15 29.52 9.77 87.16 32.09 9.57 87.94 32.05 9.47 86.72 30.87 9.26 88.79 30.74 7.74 88.96 2 0 11.20-999 ?-999 ?-999 ? CL CL B 607 mGLY.B 14 33.18 9.96 88.60 33.07 10.05 89.59 35.26 9.01 88.14 34.90 7.92 87.70 34.42 10.24 87.89-999.99-999.99-999.99 1 0 8.86-999 ?-999 ?-999 ? CL CL B 607 mASP.B 15 36.38 9.16 88.84 36.60 10.11 89.09 36.28 7.20 90.08 35.41 7.76 90.75 37.21 8.01 89.18 38.45 8.43 89.99 2 0 11.27-999 ?-999 ?-999 ? CL CL B 607 mPRO.B 16 36.44 5.87 90.10 37.16 5.49 89.53 35.44 5.70 92.36 36.44 6.00 92.99 35.54 5.10 90.96 36.16 3.70 90.94 3 0 14.49-999 ?-999 ?-999 ? CL CL B 607 mGLY.B 17 34.21 5.90 92.83 33.46 5.64 92.21 33.88 7.97 94.19 33.35 8.52 95.16 34.02 6.46 94.15-999.99-999.99-999.99 1 0 16.13-999 ?-999 ?-999 ? CL CL B 607 mGLU.B 18 34.37 8.67 93.17 34.80 8.15 92.44 32.96 10.55 92.49 32.92 10.70 91.27 34.23 10.12 93.21 35.46 10.83 92.63 2 0 13.51-999 ?-999 ?-999 ? CL CL B 607 mHIS.B 19 31.91 10.72 93.28 32.08 10.54 94.25 30.45 12.63 92.83 31.13 13.31 93.60 30.62 11.12 92.76 29.50 10.43 93.54 3 0 13.63-999 ?-999 ?-999 ? CL CL B 607 mLEU.B 20 29.56 13.16 92.02 29.07 12.50 91.44 28.63 15.07 93.25 27.55 14.61 93.58 29.33 14.58 92.00 28.46 14.96 90.79 3 0 12.82-999 ?-999 ?-999 ? CL CL B 607 mVAL^B 21 29.26 16.00 93.96 30.17 16.25 93.62 28.55 18.08 94.86 29.51 18.69 94.40 28.65 16.58 95.15 29.50 16.38 96.43 3 0 15.91-999 ?-999 ?-999 ? CL CL B 607 mVAL^B 22 27.38 18.65 95.11 26.67 18.04 95.46 26.69 20.74 96.17 25.84 20.19 96.87 27.18 20.07 94.89 26.15 20.31 93.77 3 0 16.97-999 ?-999 ?-999 ? CL CL B 607 mGLU^B 23 27.23 21.91 96.49 27.93 22.25 95.86 25.83 23.73 97.36 26.22 24.75 96.80 26.78 22.60 97.68 27.97 23.10 98.49 2 0 20.25-999 ?-999 ?-999 ? CL CL B 607 mALA^B 24 24.57 23.52 97.71 24.41 22.63 98.14 22.41 24.16 98.47 22.39 23.06 99.03 23.52 24.50 97.49 23.01 24.40 96.06 2 0 22.43-999 ?-999 ?-999 ? CL CL B 607 mLEU.B 25 21.50 25.10 98.69 21.65 25.94 98.18 20.89 24.60 101.02 20.22 23.92 101.80 20.39 24.89 99.61 19.51 23.73 99.12 3 0 24.75-999 ?-999 ?-999 ? O3 SO4 A 501 mGLY.B 26 22.07 25.11 101.34 22.51 25.63 100.60 23.04 23.49 102.98 23.06 23.09 104.14 22.66 24.92 102.65-999.99-999.99-999.99 1 0 25.64-999 ?-999 ?-999 ? CL CL F 601 mGLU^B 27 23.37 22.70 101.96 23.34 23.13 101.06 24.62 20.76 101.12 24.89 21.43 100.12 23.74 21.32 102.21 22.48 20.47 102.34 2 0 25.09-999 ?-999 ?-999 ? CL CL B 607 mARG^B 28 25.09 19.54 101.33 24.83 19.15 102.21 24.93 17.93 99.61 24.33 17.04 100.21 25.90 18.85 100.35 27.01 18.07 101.04 2 0 22.01-999 ?-999 ?-999 ? CL CL B 607 mLEU^B 29 24.76 18.18 98.31 25.31 18.93 97.96 24.54 16.59 96.40 25.59 16.99 95.88 23.85 17.40 97.49 22.83 18.32 96.79 3 0 20.46-999 ?-999 ?-999 ? CL CL B 607 mSER^B 30 23.95 15.44 96.07 23.16 15.20 96.63 23.25 14.49 94.04 22.26 15.22 94.17 24.46 14.63 94.97 24.92 13.26 95.45 2 0 18.04-999 ?-999 ?-999 ? CL CL B 607 mGLY^B 31 23.30 13.55 93.11 24.12 12.99 93.07 21.88 12.02 91.77 22.78 11.19 91.65 22.16 13.42 92.23-999.99-999.99-999.99 1 0 17.80-999 ?-999 ?-999 ? CL CL B 607 mILE^B 32 20.60 11.75 91.56 19.97 12.50 91.77 19.17 10.78 89.94 18.30 11.63 90.10 20.15 10.47 91.05 19.41 9.63 92.13 3 0 19.29-999 ?-999 ?-999 ? CL CL B 607 mTRP.B 33 19.33 10.11 88.80 20.12 9.49 88.78 17.72 8.96 87.45 18.32 7.90 87.64 18.42 10.29 87.68 19.19 10.76 86.44 3 0 19.34-999 ?-999 ?-999 ? CL CL B 607 mTHR.B 34 16.44 9.02 87.08 16.08 9.94 86.94 15.74 7.19 85.52 15.01 6.25 85.22 15.67 7.81 86.90 14.19 8.04 87.27 2 0 22.36-999 ?-999 ?-999 ? CL CL B 607 mSER~B 35 16.61 7.72 84.67 17.12 8.50 85.03 18.14 7.63 82.79 18.60 8.72 83.10 16.79 7.17 83.34 15.65 7.62 82.40 2 0 20.90-999 ?-999 ?-999 ? CL CL B 607 mARG~B 36 18.78 6.79 81.98 18.29 5.93 81.81 20.00 8.38 80.58 20.93 9.18 80.58 20.07 7.10 81.40 20.57 5.93 80.54 2 0 17.85-999 ?-999 ?-999 ? CL CL B 607 mGLU~B 37 18.89 8.57 79.88 18.22 7.84 79.96 18.70 11.04 79.92 19.34 12.02 79.57 18.69 9.77 79.07 17.38 9.69 78.30 2 0 18.14-999 ?-999 ?-999 ? CL CL B 607 mLEU~B 38 17.97 11.04 81.03 17.47 10.19 81.20 19.32 12.49 82.48 19.74 13.64 82.59 17.94 12.21 81.89 16.93 12.02 83.01 3 0 18.17-999 ?-999 ?-999 ? CL CL B 607 mALA~B 39 20.05 11.44 82.84 19.63 10.54 82.70 22.36 12.13 82.34 23.15 13.04 82.59 21.37 11.64 83.41 21.87 10.37 84.06 2 0 15.13-999 ?-999 ?-999 ? CL CL B 607 mGLU~B 40 22.30 11.54 81.15 21.62 10.82 81.06 22.86 13.39 79.63 23.74 14.16 79.23 23.21 11.97 80.09 23.16 10.99 78.91 2 0 13.10-999 ?-999 ?-999 ? CL CL B 607 mALA~B 41 21.58 13.73 79.68 20.96 13.01 79.98 21.84 16.04 80.27 22.45 17.02 79.85 21.16 15.07 79.31 19.63 15.20 79.42 2 0 14.72-999 ?-999 ?-999 ? CL CL B 607 mPHE~B 42 21.76 15.74 81.57 21.23 14.92 81.78 23.91 16.59 82.32 24.57 17.63 82.41 22.40 16.59 82.56 22.12 16.09 83.97 3 0 13.51-999 ?-999 ?-999 ? CL CL B 607 mLEU~B 43 24.46 15.43 82.01 23.81 14.66 81.97 26.28 16.19 80.58 27.32 16.85 80.60 25.89 15.30 81.76 26.25 13.85 81.45 3 0 9.92-999 ?-999 ?-999 ? CL CL B 607 mALA~B 44 25.44 16.21 79.55 24.63 15.62 79.66 25.78 18.51 78.68 26.46 19.25 77.99 25.69 17.02 78.36 24.60 16.77 77.31 2 0 10.51-999 ?-999 ?-999 ? CL CL B 607 mHIS~B 45 25.09 18.96 79.73 24.57 18.26 80.22 26.20 20.69 81.17 26.29 21.83 81.63 25.13 20.37 80.11 23.76 20.83 80.61 3 0 11.70-999 ?-999 ?-999 ? CL CL B 607 mHIS.B 46 27.00 19.69 81.56 26.81 18.81 81.12 29.33 19.16 82.20 29.70 18.20 82.87 28.05 19.92 82.54 27.58 19.53 83.94 3 0 9.00-999 ?-999 ?-999 ? CL CL B 607 mPRO.B 47 30.04 19.60 81.14 29.64 20.39 80.68 32.46 19.43 81.55 32.31 20.28 82.43 31.28 18.96 80.71 31.40 19.41 79.26 3 0 5.63-999 ?-999 ?-999 ? CL CL B 607 mHIS.B 48 33.63 18.87 81.26 33.58 18.17 80.54 34.92 18.99 83.43 35.76 19.56 84.12 34.86 19.23 81.93 35.17 20.68 81.61 3 0 3.89-999 ?-999 ?-999 ? CL CL B 607 mLEU.B 49 34.02 18.14 83.93 33.38 17.78 83.25 34.50 16.37 85.52 34.47 15.83 86.62 33.98 17.79 85.34 32.55 17.89 85.89 3 0 5.23-999 ?-999 ?-999 ? CL CL B 607 mGLY.B 50 34.97 15.77 84.43 34.94 16.32 83.59 34.47 13.38 84.88 34.82 12.30 85.37 35.50 14.41 84.47-999.99-999.99-999.99 1 0 -3.72-999 ?-999 ?-999 ? CL CL B 607s mMETB 51 33.20 13.69 84.67 33.06 14.57 84.22 31.54 11.97 83.93 31.59 12.35 82.76 32.12 12.81 85.07 30.99 13.63 85.70 2 0 6.16-999 ?-999 ?-999 ? CL CL B 607 mARG^B 52 30.98 10.82 84.31 31.03 10.66 85.29 29.12 9.32 84.09 29.07 9.29 85.31 30.34 9.90 83.38 31.30 8.77 83.00 2 0 8.23-999 ?-999 ?-999 ? CL CL B 607 mVAL^B 53 28.13 8.87 83.32 28.27 8.97 82.34 27.19 6.85 84.34 27.78 6.07 83.59 26.93 8.30 83.92 25.74 8.32 82.94 3 0 11.83-999 ?-999 ?-999 ? CL CL B 607 mSER^B 54 26.75 6.51 85.53 26.29 7.25 86.03 25.54 4.62 86.45 24.73 5.32 87.06 26.91 5.17 86.05 27.84 5.20 87.26 2 0 14.59-999 ?-999 ?-999 ? CL CL B 607 mALA^B 55 25.28 3.36 86.08 26.02 2.91 85.59 24.11 1.81 87.61 25.01 0.97 87.70 24.01 2.73 86.40 23.50 1.94 85.19 2 0 18.25-999 ?-999 ?-999 ? CL CL B 607 mLEU^B 56 23.19 1.99 88.55 22.55 2.72 88.35 21.90 0.32 89.53 20.79 0.71 89.91 23.14 1.17 89.74 22.96 2.05 90.98 3 0 20.97-999 ?-999 ?-999 ? CL CL D 608 mGLU.B 57 22.09 -0.84 88.92 23.04 -1.04 88.70 20.53 -2.61 89.76 19.37 -2.99 89.81 20.99 -1.74 88.62 21.36 -2.66 87.45 2 0 19.14-999 ?-999 ?-999 ? CL CL D 608 mSER~B 58 21.43 -2.95 90.67 22.34 -2.55 90.54 20.79 -3.13 93.08 21.03 -1.92 93.24 21.05 -3.83 91.77 22.13 -4.89 91.97 2 0 16.21-999 ?-999 ?-999 ? CL CL D 608 mARG~B 59 20.27 -3.90 94.03 20.10 -4.84 93.75 21.33 -3.14 95.99 21.53 -2.12 96.63 19.98 -3.39 95.36 19.23 -4.45 96.17 2 0 16.43-999 ?-999 ?-999 ? CL CL D 608 mALA~B 60 22.25 -4.07 95.81 21.95 -4.86 95.26 24.28 -2.65 95.93 24.83 -1.93 96.76 23.58 -3.93 96.38 24.43 -5.16 96.04 2 0 14.89-999 ?-999 ?-999 ? CL CL D 608 mLEU~B 61 24.24 -2.36 94.63 23.74 -3.01 94.07 24.23 0.12 94.57 24.92 1.10 94.87 24.90 -1.16 94.10 24.94 -1.19 92.57 3 0 17.59-999 ?-999 ?-999 ? CL CL D 608 mLYS~B 62 22.91 0.12 94.63 22.46 -0.73 94.33 22.58 1.52 96.55 22.80 2.65 96.99 22.19 1.30 95.09 20.68 1.09 95.00 2 0 20.31-999 ?-999 ?-999 ? CL CL D 608 mGLU~B 63 22.68 0.42 97.28 22.49 -0.42 96.77 24.44 0.97 98.90 24.67 1.84 99.73 23.02 0.44 98.69 22.89 -0.97 99.26 2 0 19.47-999 ?-999 ?-999 ? CL CL D 608 mALA~B 64 25.39 0.44 98.14 25.08 -0.27 97.50 26.87 2.37 97.95 27.67 3.09 98.56 26.78 0.87 98.25 27.66 0.08 97.29 2 0 19.59-999 ?-999 ?-999 ? CL CL D 608 mTYR~B 65 26.05 2.82 97.01 25.46 2.12 96.60 25.62 5.10 97.80 26.26 6.11 98.07 26.02 4.22 96.62 25.05 4.45 95.45 3 0 21.67-999 ?-999 ?-999 ? CL CL B 607 mLEU~B 66 24.56 4.72 98.51 24.13 3.87 98.19 25.16 5.54 100.75 25.42 6.58 101.35 24.10 5.50 99.66 22.79 4.90 100.19 3 0 24.25-999 ?-999 ?-999 ? CL CL B 607 mARG~B 67 25.79 4.40 101.01 25.46 3.63 100.46 27.94 5.30 101.63 28.44 6.03 102.47 26.85 4.31 102.00 27.44 2.90 102.01 2 0 23.66-999 ?-999 ?-999 ? CL CL D 608 mALA~B 68 28.30 5.32 100.34 27.80 4.67 99.76 28.92 7.68 100.03 29.76 8.52 100.36 29.33 6.22 99.85 29.62 5.94 98.39 2 0 22.05-999 ?-999 ?-999 ? CL CL B 607 mLEU~B 69 27.65 8.00 99.81 27.06 7.24 99.53 27.39 9.73 101.44 27.65 10.89 101.77 27.19 9.37 99.98 25.71 9.51 99.62 3 0 21.78-999 ?-999 ?-999 ? CL CL B 607 mGLY~B 70 27.27 8.73 102.31 27.02 7.85 101.90 28.94 9.26 104.03 29.25 10.13 104.85 27.47 8.95 103.73-999.99-999.99-999.99 1 0 25.14-999 ?-999 ?-999 ? CL CL B 607 mMETB 71 29.85 8.56 103.36 29.48 7.88 102.73 31.62 10.21 103.07 32.52 10.86 103.60 31.28 8.81 103.56 32.10 7.75 102.81 2 0 24.02-999 ?-999 ?-999 ? CL CL B 607 mLEU~B 72 30.87 10.66 102.07 30.18 10.01 101.75 30.26 13.05 102.26 30.31 14.23 101.92 31.03 11.99 101.48 30.54 12.00 100.03 3 0 21.37-999 ?-999 ?-999 ? CL CL B 607 mGLN.B 73 29.55 12.60 103.29 29.61 11.61 103.43 27.69 14.24 103.37 27.50 15.45 103.54 28.75 13.49 104.14 29.64 14.49 104.88 2 0 24.32-999 ?-999 ?-999 ? CL CL B 607 mVAL.B 74 27.00 13.52 102.50 27.29 12.56 102.45 24.64 13.56 102.38 24.48 12.37 102.56 25.92 14.08 101.72 26.03 13.60 100.25 3 0 23.03-999 ?-999 ?-999 ? CL CL B 607 mGLU.B 75 23.74 14.45 102.75 23.97 15.41 102.57 21.26 14.18 102.52 20.15 14.01 102.99 22.50 14.00 103.39 22.30 14.71 104.73 2 0 26.11-999 ?-999 ?-999 ? CL CL B 607 mALA^B 76 21.46 14.52 101.25 22.42 14.63 100.98 20.77 14.59 98.90 21.92 14.88 98.57 20.33 14.70 100.34 19.68 16.07 100.57 2 0 24.80-999 ?-999 ?-999 ? CL CL B 607 mVAL^B 77 19.86 14.14 98.05 18.98 13.90 98.47 18.98 14.60 95.85 17.82 14.53 96.28 20.13 14.00 96.63 20.29 12.53 96.19 3 0 22.20-999 ?-999 ?-999 ? CL CL B 607 mMETB 78 19.29 15.21 94.72 20.26 15.25 94.49 17.90 14.69 92.90 18.79 14.08 92.32 18.23 15.76 93.91 18.69 17.05 93.25 2 0 21.81-999 ?-999 ?-999 ? CL CL B 607 mVAL^B 79 16.61 14.43 92.76 16.01 15.01 93.32 15.67 14.00 90.53 14.88 14.95 90.50 16.11 13.40 91.86 14.92 12.65 92.51 3 0 22.59-999 ?-999 ?-999 ? CL CL B 607 mASP.B 80 16.19 13.43 89.45 16.81 12.67 89.65 15.99 15.38 87.95 15.08 16.01 87.41 15.90 13.88 88.10 14.51 13.42 87.65 2 0 21.19-999 ?-999 ?-999 ? CL CL B 607 mTYR.B 81 17.08 15.95 88.43 17.74 15.33 88.85 17.44 17.78 86.85 18.08 17.08 86.06 17.26 17.39 88.32 18.49 17.84 89.09 3 0 20.00-999 ?-999 ?-999 ? CL CL B 607 mARG.B 82 16.85 18.92 86.49 16.33 19.36 87.22 16.32 20.83 85.09 15.57 21.20 86.00 16.96 19.45 85.14 16.27 18.54 84.12 2 0 19.66-999 ?-999 ?-999 ? CL CL B 607 mPRO.B 83 16.63 21.62 84.06 17.28 21.25 83.39 14.50 22.71 83.90 13.95 22.55 82.80 16.02 22.95 83.98 16.59 23.52 82.69 3 0 21.30-999 ?-999 ?-999 ? CL CL B 607 mGLY.B 84 13.84 22.64 85.05 14.40 22.80 85.87 11.52 23.47 85.63 11.99 24.51 86.07 12.42 22.37 85.08-999.99-999.99-999.99 1 0 24.67-999 ?-999 ?-999 ? CL CL B 607 mTHR.B 85 10.22 23.20 85.60 9.99 22.31 85.23 8.64 23.78 87.44 8.05 24.63 88.12 9.23 24.16 86.08 8.09 24.32 85.04 2 0 26.59-999 ?-999 ?-999 ? O1 SO4 A 501 mHIS.B 86 8.80 22.52 87.84 9.29 21.94 87.19 9.37 22.16 90.20 10.56 22.05 89.89 8.30 22.05 89.13 7.85 20.59 89.04 3 0 29.16-999 ?-999 ?-999 ? O1 SO4 A 501 mARG.B 87 8.96 22.36 91.44 7.97 22.43 91.56 10.77 21.20 92.55 10.25 20.08 92.53 9.92 22.46 92.53 9.22 22.66 93.88 2 0 28.58-999 ?-999 ?-999 ? O3 SO4 A 501 mALA.B 88 12.09 21.39 92.58 12.36 22.35 92.59 12.65 19.19 93.57 11.96 19.42 94.56 13.05 20.28 92.60 14.43 20.80 92.95 2 0 25.97-999 ?-999 ?-999 ? CL CL B 607 mGLN^B 89 13.11 17.98 93.27 13.65 17.93 92.43 14.10 16.49 94.89 15.07 15.98 94.34 12.83 16.83 94.11 12.37 15.66 93.24 2 0 26.47-999 ?-999 ?-999 ? CL CL B 607 mVAL^B 90 14.08 16.81 96.18 13.23 17.23 96.48 14.83 15.49 98.07 13.86 15.63 98.82 15.21 16.57 97.07 15.58 17.84 97.86 3 0 26.15-999 ?-999 ?-999 ? CL CL B 607 mALA^B 91 15.59 14.40 98.08 16.35 14.42 97.42 16.43 13.19 99.99 17.60 13.33 99.64 15.32 13.29 98.97 15.23 12.00 98.17 2 0 27.35-999 ?-999 ?-999 ? CL CL B 607 mARG^B 92 16.07 12.94 101.25 15.09 12.87 101.40 17.70 11.42 102.14 17.00 10.44 101.85 17.07 12.80 102.29 16.41 12.91 103.68 2 0 28.51-999 ?-999 ?-999 ? CL CL B 607 mVAL~B 93 19.01 11.33 102.33 19.46 12.20 102.55 19.15 9.10 103.29 19.00 7.91 103.04 19.70 10.06 102.23 21.23 10.24 102.41 3 0 27.23-999 ?-999 ?-999 ? CL CL B 607 mLYS~B 94 18.82 9.63 104.46 18.97 10.62 104.54 16.98 8.15 105.04 16.66 7.01 105.39 18.28 8.79 105.52 18.04 9.63 106.79 2 0 30.03-999 ?-999 ?-999 ? CL CL D 608 mASP~B 95 16.21 8.86 104.21 16.56 9.78 104.00 15.24 7.30 102.58 14.58 6.28 102.48 14.97 8.30 103.69 14.04 9.41 103.19 2 0 30.12-999 ?-999 ?-999 ? CL CL D 608 mLEU~B 96 16.23 7.59 101.74 16.69 8.46 101.90 17.09 5.34 101.23 16.81 4.28 100.67 16.58 6.67 100.66 17.65 7.29 99.75 3 0 27.41-999 ?-999 ?-999 ? CL CL D 608 mLEU~B 97 17.83 5.39 102.34 17.99 6.31 102.69 17.23 3.24 103.37 17.42 2.02 103.46 18.37 4.18 102.96 19.24 4.51 104.18 3 0 25.03-999 ?-999 ?-999 ? CL CL D 608 mGLU~B 98 16.06 3.82 103.62 16.05 4.81 103.53 14.27 2.49 102.70 13.97 1.29 102.60 14.89 3.03 103.99 13.87 3.89 104.74 2 0 25.64-999 ?-999 ?-999 ? CL CL D 608 mGLU~B 99 14.09 3.37 101.73 14.38 4.30 101.95 14.22 1.84 99.77 13.56 0.90 99.33 13.51 2.99 100.45 13.47 4.18 99.50 2 0 25.41-999 ?-999 ?-999 ? CL CL D 608 mVAL~B 100 15.55 1.90 99.66 15.97 2.71 100.07 15.99 -0.56 99.53 16.30 -1.55 98.88 16.29 0.83 98.99 17.84 1.00 99.07 3 0 21.99-999 ?-999 ?-999 ? CL CL D 608 mARG~B 101 15.39 -0.63 100.71 15.19 0.25 101.14 13.83 -2.54 100.66 13.42 -3.65 101.00 15.07 -1.93 101.30 14.89 -1.78 102.81 2 0 20.70-999 ?-999 ?-999 ? CL CL D 608 mARG~B 102 13.23 -1.81 99.72 13.65 -0.91 99.58 12.62 -3.00 97.76 11.94 -3.83 97.15 12.07 -2.29 98.99 11.18 -1.13 98.54 2 0 21.76-999 ?-999 ?-999 ? CL CL D 608 mALA~B 103 13.86 -2.67 97.40 14.29 -1.99 97.99 15.29 -4.53 96.63 15.91 -5.15 95.73 14.51 -3.27 96.24 15.44 -2.26 95.57 2 0 19.26-999 ?-999 ?-999 ? CL CL D 608 mASP.C 4 37.84 -7.81 132.56 38.47 -8.55 132.79 37.65 -5.46 131.72 38.88 -5.46 131.62 36.90 -6.70 132.21 36.04 -6.34 133.42 2 0 28.53-999 ?-999 ?-999 ? CL CL C 602 mLEU.C 5 36.88 -4.41 131.45 35.91 -4.57 131.63 38.11 -2.23 131.93 38.58 -1.15 131.57 37.40 -3.14 130.93 36.26 -2.35 130.27 3 0 25.93-999 ?-999 ?-999 ? CL CL E 611 mSER.C 6 38.20 -2.65 133.19 37.80 -3.55 133.37 40.39 -1.98 134.24 41.10 -1.09 134.71 38.86 -1.83 134.21 38.28 -2.14 135.59 2 0 23.29-999 ?-999 ?-999 ? CL CL E 611 mGLY.C 7 40.90 -3.10 133.74 40.23 -3.76 133.39 42.98 -2.77 132.45 42.41 -1.93 131.75 42.33 -3.32 133.71-999.99-999.99-999.99 1 0 22.48-999 ?-999 ?-999 ? CL CL E 611 mTHR.C 8 44.18 -3.25 132.15 44.51 -3.93 132.81 44.28 -3.24 129.65 43.87 -4.40 129.48 44.93 -2.83 130.98 46.36 -3.41 131.05 2 0 21.53-999 ?-999 ?-999 ? CL CL E 611 mTRP^C 9 44.18 -2.30 128.71 44.52 -1.40 128.99 44.72 -2.89 126.41 45.74 -2.21 126.37 43.61 -2.58 127.40 42.83 -1.38 126.85 3 0 21.40-999 ?-999 ?-999 ? CL CL C 602 mTYR^C 10 44.50 -3.92 125.61 43.63 -4.39 125.76 44.81 -4.08 123.24 43.72 -4.59 122.96 45.47 -4.32 124.60 45.85 -5.78 124.79 3 0 17.79-999 ?-999 ?-999 ? CL CL C 602 mVAL^C 11 45.48 -3.29 122.41 46.35 -2.94 122.77 46.01 -3.21 120.03 47.16 -3.56 120.33 44.97 -2.97 121.10 44.49 -1.51 121.05 3 0 15.39-999 ?-999 ?-999 ? CL CL C 602 mLEU^C 12 45.60 -3.04 118.79 44.64 -2.77 118.70 46.81 -1.91 117.00 45.96 -1.02 116.93 46.49 -3.24 117.66 45.84 -4.17 116.64 3 0 11.81-999 ?-999 ?-999 ? CL CL C 602 mGLU^C 13 48.05 -1.77 116.55 48.66 -2.54 116.73 49.67 -0.79 115.00 50.55 -1.56 115.36 48.44 -0.56 115.85 48.65 0.61 116.83 2 0 10.78-999 ?-999 ?-999 ? CL CL C 602 mGLY.C 14 49.69 -0.15 113.83 48.89 0.41 113.64 51.83 0.77 113.33 52.46 0.65 114.38 50.82 -0.28 112.94-999.99-999.99-999.99 1 0 8.38-999 ?-999 ?-999 ? CL CL C 602 mASP.C 15 52.00 1.78 112.50 51.46 1.73 111.66 52.23 3.66 113.91 51.07 3.39 114.24 52.91 2.88 112.81 53.13 3.78 111.60 2 0 10.79-999 ?-999 ?-999 ? CL CL C 602 mPRO.C 16 52.92 4.65 114.50 53.85 4.79 114.16 50.92 5.97 115.18 50.80 6.72 114.20 52.30 5.43 115.57 53.31 6.56 115.81 3 0 14.30-999 ?-999 ?-999 ? CL CL C 602 mGLY.C 17 49.90 5.58 115.93 50.14 4.95 116.67 47.73 5.32 114.62 46.52 5.52 114.52 48.55 6.06 115.67-999.99-999.99-999.99 1 0 15.62-999 ?-999 ?-999 ? CL CL C 602 mGLU.C 18 48.39 4.49 113.82 49.37 4.44 113.99 47.00 2.55 113.44 47.56 1.46 113.55 47.70 3.73 112.78 48.72 3.27 111.74 2 0 12.89-999 ?-999 ?-999 ? CL CL C 602 mHIS.C 19 45.77 2.77 113.89 45.43 3.70 113.73 44.14 0.87 113.62 43.67 1.36 112.59 45.00 1.72 114.56 44.11 2.34 115.63 3 0 13.46-999 ?-999 ?-999 ? CL CL C 602 mLEU.C 20 43.93 -0.39 114.00 44.36 -0.66 114.86 41.68 -0.78 113.16 41.08 -0.57 114.21 43.12 -1.27 113.17 43.16 -2.71 113.68 3 0 12.58-999 ?-999 ?-999 ? CL CL C 602 mVAL^C 21 41.14 -0.58 111.96 41.77 -0.75 111.20 39.08 -1.17 110.89 39.52 -1.41 109.77 39.76 -0.15 111.79 39.66 1.22 111.11 3 0 15.59-999 ?-999 ?-999 ? CL CL C 602 mVAL^C 22 38.03 -1.79 111.40 37.80 -1.52 112.34 35.88 -2.29 110.41 35.27 -1.69 111.30 37.31 -2.79 110.63 37.30 -4.16 111.37 3 0 16.75-999 ?-999 ?-999 ? CL CL C 602 mGLU^C 23 35.37 -2.49 109.20 35.99 -2.94 108.55 33.16 -3.35 108.87 33.26 -4.18 107.96 34.01 -2.09 108.90 33.94 -1.34 107.56 2 0 20.03-999 ?-999 ?-999 ? CL CL C 602 mALA^C 24 32.34 -3.49 109.91 32.39 -2.74 110.57 30.29 -4.24 110.97 30.38 -3.27 111.71 31.46 -4.63 110.07 32.22 -5.80 110.67 2 0 20.45-999 ?-999 ?-999 ? CL CL D 608 mLEU.C 25 29.21 -5.01 110.91 29.29 -5.78 110.27 27.52 -3.31 111.52 27.01 -2.68 112.44 28.03 -4.73 111.71 28.31 -5.00 113.20 3 0 20.98-999 ?-999 ?-999 ? CL CL D 608 mGLY.C 26 27.69 -2.80 110.31 28.18 -3.38 109.66 28.00 -0.27 110.41 27.53 0.86 110.25 27.19 -1.48 110.00-999.99-999.99-999.99 1 0 22.09-999 ?-999 ?-999 ? CL CL D 608 mGLU^C 27 29.19 -0.48 110.94 29.48 -1.43 111.06 31.47 0.45 111.40 31.95 -0.67 111.22 29.98 0.69 111.31 29.44 1.29 112.61 2 0 24.81-999 ?-999 ?-999 ? CL CL C 602 mARG^C 28 32.20 1.52 111.67 31.67 2.36 111.77 33.96 1.05 113.23 33.63 1.75 114.19 33.64 1.47 111.81 34.24 2.84 111.49 2 0 21.74-999 ?-999 ?-999 ? CL CL C 602 mLEU^C 29 34.56 -0.12 113.36 34.75 -0.58 112.49 36.40 -0.88 114.78 37.11 -1.11 113.79 34.91 -0.67 114.65 34.23 -2.02 114.86 3 0 20.41-999 ?-999 ?-999 ? CL CL C 602 mSER^C 30 36.88 -0.79 116.01 36.20 -0.55 116.70 38.22 -2.18 117.32 37.14 -2.74 117.56 38.27 -1.03 116.31 38.91 0.20 116.94 2 0 17.91-999 ?-999 ?-999 ? CL CL C 602 mGLY^C 31 39.34 -2.54 117.94 40.16 -2.02 117.70 40.05 -3.45 120.19 41.12 -2.84 120.21 39.29 -3.63 118.89-999.99-999.99-999.99 1 0 17.62-999 ?-999 ?-999 ? CL CL C 602 mILE^C 32 39.49 -3.97 121.27 38.60 -4.40 121.11 40.14 -5.33 123.14 39.14 -6.04 123.09 40.13 -3.93 122.58 39.38 -3.03 123.59 3 0 19.31-999 ?-999 ?-999 ? CL CL C 602 mTRP.C 33 41.29 -5.74 123.67 42.03 -5.07 123.61 41.84 -6.87 125.73 42.68 -6.04 126.05 41.43 -7.05 124.27 42.46 -7.88 123.49 3 0 19.45-999 ?-999 ?-999 ? CL CL C 602 mTHR.C 34 41.20 -7.65 126.60 40.54 -8.27 126.17 42.62 -8.45 128.48 42.90 -8.57 129.68 41.42 -7.61 128.03 40.13 -8.05 128.77 2 0 22.55-999 ?-999 ?-999 ? CL CL C 602 mSER~C 35 43.34 -9.03 127.53 43.01 -8.87 126.59 45.48 -9.84 126.69 45.08 -9.97 125.53 44.50 -9.84 127.86 44.09 -11.28 128.18 2 0 21.09-999 ?-999 ?-999 ? CL CL C 602 mARG~C 36 46.76 -9.69 127.01 46.92 -9.59 128.00 47.75 -10.94 125.19 48.04 -10.93 124.00 47.81 -9.66 126.02 49.17 -9.53 126.71 2 0 18.15-999 ?-999 ?-999 ? CL CL C 602 mGLU~C 37 47.38 -12.04 125.84 47.17 -11.90 126.81 46.18 -13.31 124.08 46.39 -13.82 122.98 47.29 -13.32 125.15 47.07 -14.45 126.17 2 0 18.40-999 ?-999 ?-999 ? CL CL C 602 mLEU~C 38 45.03 -12.73 124.39 44.99 -12.35 125.31 44.28 -11.76 122.22 44.00 -12.10 121.07 43.94 -12.66 123.40 42.65 -12.19 124.06 3 0 18.14-999 ?-999 ?-999 ? CL CL C 602 mALA~C 39 44.91 -10.61 122.50 45.09 -10.45 123.47 46.29 -10.35 120.53 46.25 -10.17 119.32 45.28 -9.68 121.44 45.89 -8.42 122.03 2 0 15.12-999 ?-999 ?-999 ? CL CL C 602 mGLU~C 40 47.17 -11.14 121.12 47.07 -11.19 122.11 47.64 -12.95 119.50 48.09 -13.15 118.38 48.20 -11.84 120.37 49.24 -12.42 121.34 2 0 13.41-999 ?-999 ?-999 ? CL CL C 602 mALA~C 41 46.67 -13.69 120.04 46.42 -13.43 120.97 45.37 -14.14 118.07 45.50 -14.63 116.95 46.05 -14.77 119.29 45.03 -15.49 120.16 2 0 14.80-999 ?-999 ?-999 ? CL CL C 602 mPHE~C 42 44.66 -13.02 118.29 44.63 -12.73 119.24 45.04 -11.88 116.17 44.89 -12.10 114.98 44.00 -12.32 117.19 43.25 -11.07 117.69 3 0 13.53-999 ?-999 ?-999 ? CL CL C 602 mLEU~C 43 46.11 -11.25 116.65 46.11 -11.12 117.64 47.73 -11.98 114.99 48.01 -11.88 113.79 47.17 -10.79 115.76 48.30 -10.12 116.54 3 0 9.92-999 ?-999 ?-999 ? CL CL C 602 mALA~C 44 47.89 -13.11 115.67 47.62 -13.06 116.63 47.55 -14.74 113.86 48.06 -15.24 112.85 48.43 -14.30 115.02 48.57 -15.43 116.04 2 0 10.61-999 ?-999 ?-999 ? CL CL C 602 mHIS~C 45 46.24 -14.55 113.99 45.97 -14.12 114.85 45.05 -13.86 111.88 44.28 -14.07 110.95 45.29 -14.93 112.94 43.94 -15.30 113.56 3 0 11.91-999 ?-999 ?-999 ? CL CL C 602 mHIS~C 46 45.69 -12.70 112.04 46.27 -12.64 112.84 46.84 -11.04 110.62 47.14 -9.88 110.88 45.51 -11.63 111.07 44.60 -10.55 111.64 3 0 9.30-999 ?-999 ?-999 ? CL CL C 602 mPRO.C 47 47.65 -11.85 109.92 47.26 -12.76 109.78 48.89 -10.45 108.26 47.82 -10.18 107.72 48.97 -11.45 109.40 49.56 -12.78 108.90 3 0 6.17-999 ?-999 ?-999 ? CL CL C 602 mHIS.C 48 50.06 -9.91 107.92 50.82 -10.21 108.50 49.45 -7.66 106.83 49.19 -7.08 105.78 50.23 -8.97 106.81 49.94 -9.70 105.49 3 0 4.20-999 ?-999 ?-999 ? CL CL C 602 mLEU.C 49 49.08 -7.19 108.02 49.34 -7.76 108.80 49.24 -4.88 108.76 48.82 -3.73 108.95 48.35 -5.94 108.11 47.06 -6.13 108.91 3 0 5.24-999 ?-999 ?-999 ? CL CL C 602 mGLY.C 50 50.48 -5.27 109.08 50.68 -6.23 108.87 51.08 -4.00 111.12 51.53 -2.98 111.64 51.44 -4.37 109.70-999.99-999.99-999.99 1 0 -3.50-999 ?-999 ?-999 ? CL CL C 602s mMETC 51 50.27 -4.84 111.76 49.98 -5.63 111.23 50.75 -5.26 114.15 51.47 -6.21 113.84 49.85 -4.58 113.13 48.41 -5.04 113.33 2 0 6.07-999 ?-999 ?-999 ? CL CL C 602 mARG^C 52 50.68 -4.74 115.37 50.04 -3.97 115.42 50.52 -4.89 117.70 49.62 -4.06 117.57 51.44 -5.21 116.52 52.73 -4.40 116.67 2 0 8.09-999 ?-999 ?-999 ? CL CL C 602 mVAL^C 53 50.71 -5.53 118.84 51.44 -6.22 118.86 50.54 -4.17 120.86 51.76 -4.17 120.98 49.84 -5.19 119.96 49.39 -6.45 120.78 3 0 11.76-999 ?-999 ?-999 ? CL CL C 602 mSER^C 54 49.75 -3.28 121.46 48.78 -3.38 121.24 49.42 -2.28 123.60 48.22 -2.55 123.53 50.27 -2.24 122.34 50.12 -0.85 121.70 2 0 14.63-999 ?-999 ?-999 ? CL CL C 602 mALA^C 55 50.04 -2.02 124.75 51.02 -1.81 124.68 48.99 -0.63 126.49 49.86 0.25 126.48 49.30 -2.04 126.00 50.10 -2.79 127.06 2 0 18.30-999 ?-999 ?-999 ? CL CL C 602 mLEU^C 56 47.75 -0.41 126.92 47.15 -1.20 126.85 46.95 0.70 128.90 45.78 0.51 129.22 47.33 0.89 127.43 46.12 1.41 126.65 3 0 19.16-999 ?-999 ?-999 ? CL CL E 611 mGLU.C 57 47.95 0.77 129.77 48.84 0.94 129.34 47.22 1.83 131.91 46.22 1.75 132.63 47.77 0.59 131.21 49.10 0.21 131.87 2 0 17.43-999 ?-999 ?-999 ? CL CL E 611 mSER~C 58 47.86 2.97 131.72 48.66 2.91 131.12 46.16 4.71 131.67 46.01 4.59 130.45 47.41 4.20 132.36 48.49 5.28 132.30 2 0 14.18-999 ?-999 ?-999 ? CL CL E 611 mARG~C 59 45.26 5.30 132.45 45.50 5.36 133.41 44.27 6.98 130.94 43.36 7.43 130.24 44.02 5.80 131.88 43.05 6.18 133.00 2 0 15.22-999 ?-999 ?-999 ? CL CL E 611 mALA~C 60 45.50 7.48 130.94 46.13 7.04 131.58 46.11 7.97 128.68 45.83 8.58 127.65 45.87 8.58 130.05 47.15 9.25 130.55 2 0 13.36-999 ?-999 ?-999 ? CL CL E 611 mLEU~C 61 46.65 6.75 128.66 46.86 6.37 129.56 45.57 5.60 126.82 45.41 5.50 125.61 46.90 6.07 127.39 47.85 4.89 127.61 3 0 15.87-999 ?-999 ?-999 ? CL CL E 611 mLYS~C 62 44.62 5.34 127.70 44.89 5.47 128.65 42.51 6.06 126.66 41.84 5.89 125.64 43.29 4.91 127.28 42.51 4.37 128.48 2 0 18.52-999 ?-999 ?-999 ? CL CL E 611 mGLU~C 63 42.58 7.23 127.27 43.14 7.26 128.10 42.40 8.80 125.38 41.64 9.16 124.48 41.86 8.37 126.73 41.90 9.55 127.71 2 0 18.13-999 ?-999 ?-999 ? CL CL E 611 mALA~C 64 43.72 8.77 125.23 44.23 8.46 126.03 43.88 8.19 122.89 43.69 8.58 121.74 44.34 9.16 123.97 45.86 9.14 124.09 2 0 18.27-999 ?-999 ?-999 ? CL CL E 611 mTYR~C 65 43.72 6.93 123.28 43.91 6.76 124.25 41.82 6.12 121.95 41.45 6.00 120.78 43.28 5.89 122.34 43.42 4.51 122.97 3 0 21.28-999 ?-999 ?-999 ? CL CL C 602 mLEU~C 66 41.00 6.45 122.94 41.42 6.49 123.84 39.41 7.98 121.88 38.43 8.12 121.16 39.59 6.70 122.69 38.83 6.80 124.02 3 0 22.89-999 ?-999 ?-999 ? CL CL E 611 mARG~C 67 40.35 8.91 121.99 41.09 8.69 122.63 40.74 9.84 119.81 40.21 10.37 118.83 40.26 10.14 121.22 41.10 11.25 121.84 2 0 21.74-999 ?-999 ?-999 ? CL CL E 603 mALA~C 68 41.73 8.96 119.71 42.07 8.61 120.58 41.13 7.90 117.63 40.97 8.13 116.44 42.26 8.56 118.41 43.42 7.59 118.58 2 0 21.48-999 ?-999 ?-999 ? CL CL C 602 mLEU~C 69 40.34 7.07 118.32 40.58 6.96 119.28 38.30 7.46 117.08 37.85 7.34 115.93 39.22 6.39 117.67 38.45 5.51 118.66 3 0 21.47-999 ?-999 ?-999 ? CL CL C 602 mGLY~C 70 38.04 8.51 117.86 38.47 8.47 118.77 37.72 10.21 116.11 36.96 10.45 115.17 37.20 9.60 117.40-999.99-999.99-999.99 1 0 24.80-999 ?-999 ?-999 ? CL CL C 602 mMETC 71 39.03 10.46 116.05 39.53 10.22 116.88 39.55 10.08 113.67 39.58 10.52 112.52 39.65 11.03 114.86 41.12 11.38 115.14 2 0 23.57-999 ?-999 ?-999 ? CL CL C 602 mLEU~C 72 39.45 8.78 113.94 39.46 8.57 114.92 37.88 7.53 112.62 37.50 6.70 111.79 39.35 7.78 112.89 40.02 6.46 113.32 3 0 20.88-999 ?-999 ?-999 ? CL CL C 602 mGLN.C 73 37.05 8.28 113.34 37.53 8.91 113.96 35.07 6.81 113.57 34.25 6.25 112.83 35.60 8.19 113.25 35.11 8.64 111.87 2 0 23.89-999 ?-999 ?-999 ? CL CL C 602 mVAL.C 74 35.53 6.26 114.68 36.20 6.84 115.15 34.35 5.22 116.48 34.92 5.74 117.44 35.12 4.96 115.18 36.35 4.09 115.50 3 0 22.81-999 ?-999 ?-999 ? CL CL C 602 mGLU.C 75 33.06 4.87 116.53 32.71 4.45 115.69 32.01 3.85 118.55 31.36 3.90 119.60 32.27 5.11 117.73 30.93 5.75 117.36 2 0 25.97-999 ?-999 ?-999 ? CL CL C 602 mALA^C 76 32.53 2.72 118.07 33.04 2.83 117.22 33.56 0.56 118.62 34.38 0.74 117.73 32.34 1.46 118.77 31.10 0.75 118.23 2 0 24.79-999 ?-999 ?-999 ? CL CL C 602 mVAL^C 77 33.67 -0.43 119.50 32.92 -0.49 120.16 34.37 -2.71 119.91 33.46 -2.84 120.73 34.80 -1.32 119.47 35.91 -0.81 120.44 3 0 22.16-999 ?-999 ?-999 ? CL CL C 602 mMETC 78 34.99 -3.73 119.35 35.68 -3.49 118.67 35.61 -5.46 120.87 36.78 -5.10 120.86 34.67 -5.10 119.73 34.86 -6.06 118.56 2 0 21.71-999 ?-999 ?-999 ? CL CL C 602 mVAL^C 79 35.08 -6.17 121.86 34.13 -6.42 121.73 36.13 -8.03 123.07 35.20 -8.84 123.03 35.86 -6.54 123.03 35.13 -6.11 124.32 3 0 22.50-999 ?-999 ?-999 ? CL CL C 602 mASP.C 80 37.40 -8.39 123.14 38.04 -7.61 123.15 37.30 -10.66 122.09 36.82 -11.77 122.33 37.83 -9.77 123.20 37.49 -10.38 124.57 2 0 21.27-999 ?-999 ?-999 ? CL CL C 602 mTYR.C 81 37.41 -10.17 120.86 37.82 -9.26 120.80 37.92 -12.07 119.41 39.14 -11.92 119.51 36.95 -10.93 119.71 36.84 -10.02 118.49 3 0 20.01-999 ?-999 ?-999 ? CL CL C 602 mARG.C 82 37.37 -13.21 119.02 36.37 -13.18 118.98 37.18 -15.39 118.08 35.97 -15.18 118.12 38.15 -14.39 118.69 38.79 -14.96 119.96 2 0 19.48-999 ?-999 ?-999 ? CL CL C 602 mPRO.C 83 37.69 -16.48 117.48 38.69 -16.54 117.48 35.81 -18.09 117.86 34.62 -18.18 117.58 36.80 -17.47 116.87 37.77 -18.51 116.31 3 0 21.08-999 ?-999 ?-999 ? CL CL C 602 mGLY.C 84 36.32 -18.51 119.02 37.30 -18.37 119.13 34.51 -18.24 120.78 33.75 -18.72 121.62 35.47 -19.14 120.02-999.99-999.99-999.99 1 0 24.24-999 ?-999 ?-999 ? CL CL C 602 mTHR.C 85 34.54 -16.94 120.51 35.20 -16.66 119.82 32.19 -16.48 121.06 31.76 -16.91 119.99 33.64 -16.01 121.21 33.81 -14.56 120.68 2 0 24.88-999 ?-999 ?-999 ? CL CL C 602 mHIS.C 86 31.44 -16.41 122.15 31.90 -16.02 122.94 29.09 -15.78 121.67 27.99 -16.08 121.20 30.05 -16.85 122.15 29.66 -17.30 123.56 3 0 26.41-999 ?-999 ?-999 ? CL CL D 608 mARG.C 87 29.51 -14.53 121.77 30.43 -14.43 122.15 29.55 -12.22 121.09 30.56 -12.01 121.77 28.67 -13.43 121.37 27.69 -13.11 122.50 2 0 25.93-999 ?-999 ?-999 ? CL CL D 608 mALA.C 88 29.19 -11.43 120.09 28.36 -11.71 119.60 29.82 -9.21 120.87 28.72 -8.78 121.19 29.97 -10.25 119.76 29.50 -9.67 118.44 2 0 25.39-999 ?-999 ?-999 ? CL CL D 608 mGLN.C 89 30.94 -8.83 121.47 31.77 -9.28 121.13 31.25 -6.47 121.94 32.40 -6.15 121.65 30.94 -7.83 122.53 32.01 -8.14 123.57 2 0 26.25-999 ?-999 ?-999 ? CL CL C 602 mVAL^C 90 30.22 -5.66 121.75 29.33 -6.03 122.01 30.23 -3.32 122.31 29.28 -3.40 123.09 30.41 -4.34 121.19 29.40 -4.06 120.07 3 0 26.20-999 ?-999 ?-999 ? CL CL C 602 mALA^C 91 31.17 -2.39 122.40 31.90 -2.46 121.72 31.24 -0.03 122.70 32.01 0.08 121.75 31.10 -1.35 123.42 32.22 -1.53 124.43 2 0 27.22-999 ?-999 ?-999 ? CL CL C 602 mARG^C 92 30.49 0.97 123.13 29.90 0.76 123.91 31.60 3.16 123.14 31.77 3.14 124.36 30.56 2.27 122.49 29.19 2.94 122.53 2 0 28.18-999 ?-999 ?-999 ? CL CL C 602 mVAL~C 93 32.30 3.93 122.33 32.06 3.84 121.36 32.75 5.70 123.95 33.36 5.84 125.01 33.32 4.83 122.83 33.85 5.73 121.69 3 0 27.11-999 ?-999 ?-999 ? CL CL E 603 mLYS~C 94 31.56 6.25 123.71 31.19 6.02 122.81 30.89 6.46 126.06 31.10 7.14 127.07 30.87 7.10 124.68 29.41 7.31 124.26 2 0 25.60-999 ?-999 ?-999 ? CL CL E 603 mASP~C 95 30.67 5.15 126.12 30.50 4.72 125.23 32.09 4.22 127.88 32.36 4.31 129.08 30.68 4.45 127.39 29.96 3.11 127.26 2 0 27.00-999 ?-999 ?-999 ? CL CL E 603 mLEU~C 96 33.00 3.93 126.96 32.66 3.88 126.03 35.02 4.96 127.90 35.90 4.89 128.75 34.39 3.69 127.34 35.19 3.20 126.14 3 0 25.34-999 ?-999 ?-999 ? CL CL E 611 mLEU~C 97 34.57 6.11 127.42 33.86 6.02 126.72 34.58 7.68 129.30 35.19 8.47 130.02 35.10 7.37 127.90 34.73 8.52 126.96 3 0 22.45-999 ?-999 ?-999 ? CL CL E 603 mGLU~C 98 33.47 7.07 129.68 33.07 6.46 128.99 33.62 6.45 132.03 33.95 6.92 133.12 32.90 7.30 131.00 31.40 6.97 131.02 2 0 22.78-999 ?-999 ?-999 ? CL CL E 603 mGLU~C 99 33.87 5.19 131.69 33.55 4.93 130.78 35.95 4.80 132.94 36.32 4.89 134.11 34.56 4.29 132.61 34.67 2.89 132.01 2 0 23.17-999 ?-999 ?-999 ? CL CL E 611 mVAL~C 100 36.72 5.13 131.91 36.29 5.02 131.02 38.17 6.80 133.05 39.13 6.94 133.79 38.08 5.61 132.10 38.72 6.01 130.75 3 0 19.72-999 ?-999 ?-999 ? CL CL E 611 mARG~C 101 37.15 7.66 133.02 36.43 7.44 132.36 36.67 8.46 135.31 37.47 8.65 136.26 37.12 8.83 133.89 36.18 9.90 133.33 2 0 18.74-999 ?-999 ?-999 ? CL CL E 611 mLEU.D 5 43.01 -15.95 89.32 43.86 -16.46 89.18 40.82 -15.34 88.33 39.83 -14.62 88.21 41.74 -15.20 89.53 42.03 -13.72 89.77 3 0 14.03-999 ?-999 ?-999 ? O2 SO4 D 506 mSER.D 6 41.17 -16.27 87.45 41.99 -16.78 87.70 39.09 -17.23 86.50 38.13 -17.09 85.75 40.40 -16.51 86.23 41.24 -17.33 85.25 2 0 13.59-999 ?-999 ?-999 ? O2 SO4 D 506 mGLY.D 7 39.06 -17.99 87.59 39.90 -18.01 88.13 36.85 -17.95 88.75 36.87 -16.72 88.83 37.85 -18.72 87.92-999.99-999.99-999.99 1 0 9.88-999 ?-999 ?-999 ? O2 SO4 D 506 mTHR.D 8 35.96 -18.69 89.39 36.08 -19.68 89.24 35.43 -17.55 91.55 36.00 -18.26 92.37 34.91 -18.14 90.24 33.90 -19.24 90.57 2 0 7.00-999 ?-999 ?-999 ? O2 SO4 D 506 mTRP^D 9 35.24 -16.26 91.74 34.79 -15.79 90.98 34.67 -15.91 94.08 33.46 -16.00 93.83 35.67 -15.60 92.97 35.71 -14.09 92.79 3 0 8.82-999 ?-999 ?-999 ? O2 SO4 D 506 mTYR^D 10 35.17 -16.04 95.31 36.17 -15.96 95.35 34.54 -15.16 97.46 35.66 -14.89 97.89 34.32 -16.29 96.47 34.65 -17.66 97.07 3 0 -7.98-999 ?-999 ?-999 ? O4 SO4 D 506s mVAL^D 11 33.45 -14.48 97.80 32.60 -14.82 97.39 32.51 -13.39 99.84 31.60 -14.21 99.85 33.51 -13.33 98.69 33.25 -12.02 97.92 3 0 9.39-999 ?-999 ?-999 ? CL CL D 608 mLEU^D 12 32.69 -12.49 100.81 33.47 -11.88 100.67 30.71 -11.36 101.73 30.99 -10.24 101.29 31.79 -12.42 101.96 32.59 -12.11 103.23 3 0 10.20-999 ?-999 ?-999 ? CL CL D 608 mGLU^D 13 29.47 -11.74 102.02 29.40 -12.68 102.36 27.48 -10.84 103.12 27.40 -11.84 103.82 28.33 -10.85 101.85 27.47 -11.34 100.68 2 0 9.89-999 ?-999 ?-999 ? CL CL D 608 mGLY.D 14 26.89 -9.69 103.42 27.09 -8.94 102.78 24.82 -8.81 104.07 24.02 -9.38 103.33 26.03 -9.56 104.58-999.99-999.99-999.99 1 0 12.41-999 ?-999 ?-999 ? CL CL D 608 mASP.D 15 24.66 -7.55 104.46 25.35 -7.22 105.11 24.00 -6.42 102.54 25.19 -6.38 102.26 23.56 -6.76 103.95 23.38 -5.44 104.72 2 0 14.45-999 ?-999 ?-999 ? CL CL D 608 mPRO.D 16 23.05 -6.17 101.63 22.11 -6.22 101.96 24.33 -4.60 100.25 24.02 -3.61 100.91 23.44 -5.84 100.26 22.10 -5.59 99.57 3 0 13.70-999 ?-999 ?-999 ? CL CL D 608 mGLY.D 17 25.45 -4.66 99.54 25.61 -5.52 99.06 27.24 -3.42 100.69 27.95 -2.43 100.89 26.33 -3.51 99.50-999.99-999.99-999.99 1 0 15.47-999 ?-999 ?-999 ? CL CL D 608 mGLU.D 18 27.23 -4.46 101.52 26.59 -5.19 101.27 29.32 -5.35 102.39 29.23 -6.46 101.86 28.09 -4.49 102.68 27.35 -5.05 103.89 2 0 15.68-999 ?-999 ?-999 ? CL CL D 608 mHIS.D 19 30.47 -4.81 102.74 30.40 -3.90 103.15 32.56 -5.45 103.78 32.59 -4.41 104.45 31.72 -5.52 102.52 32.46 -4.88 101.35 3 0 15.59-999 ?-999 ?-999 ? CL CL D 608 mLEU.D 20 33.24 -6.54 104.12 33.09 -7.33 103.52 35.34 -5.78 104.83 36.12 -6.28 104.03 34.11 -6.54 105.29 34.52 -7.97 105.68 3 0 17.11-999 ?-999 ?-999 ? CL CL D 608 mVAL^D 21 35.50 -4.55 105.32 34.78 -4.27 105.95 37.53 -3.48 106.13 37.06 -3.26 107.25 36.62 -3.73 104.93 36.14 -2.37 104.36 3 0 17.57-999 ?-999 ?-999 ? CL CL C 602 mVAL^D 22 38.83 -3.54 105.89 39.06 -3.74 104.94 40.67 -2.15 106.49 40.96 -1.98 105.30 39.82 -3.32 106.92 40.76 -4.53 107.09 3 0 14.24-999 ?-999 ?-999 ? CL CL C 602 mGLU^D 23 41.05 -1.32 107.45 40.71 -1.53 108.37 43.28 -0.52 107.70 43.44 -0.69 108.91 41.91 -0.21 107.13 41.32 1.09 107.68 2 0 13.54-999 ?-999 ?-999 ? CL CL C 602 mALA^D 24 44.25 -0.67 106.80 43.95 -0.55 105.85 46.49 -0.79 105.95 45.99 -0.74 104.83 45.62 -0.98 107.18 45.73 -2.41 107.68 2 0 10.08-999 ?-999 ?-999 ? CL CL C 602 mLEU.D 25 47.80 -0.67 106.17 48.06 -0.72 107.13 48.46 0.80 104.32 48.77 0.93 103.13 48.75 -0.49 105.08 48.69 -1.70 104.15 3 0 8.99-999 ?-999 ?-999 ? CL CL C 602 mGLY.D 26 47.87 1.77 105.02 47.68 1.54 105.97 46.42 2.95 103.38 46.15 3.90 102.64 47.53 3.05 104.41-999.99-999.99-999.99 1 0 12.61-999 ?-999 ?-999 ? CL CL C 602 mGLU^D 27 45.75 1.79 103.35 46.06 1.12 104.03 43.43 0.90 103.00 43.45 0.40 104.12 44.68 1.54 102.40 45.22 0.65 101.27 2 0 13.94-999 ?-999 ?-999 ? CL CL C 602 mARG^D 28 42.34 0.93 102.24 42.45 1.42 101.37 41.17 -1.02 101.91 41.26 -1.03 100.68 41.11 0.29 102.66 39.89 1.10 102.24 2 0 15.67-999 ?-999 ?-999 ? CL CL C 602 mLEU^D 29 41.15 -2.12 102.65 41.05 -1.97 103.63 40.09 -4.34 102.30 39.44 -4.26 103.35 41.26 -3.43 102.03 42.52 -4.14 102.54 3 0 14.43-999 ?-999 ?-999 ? CL CL C 602 mSER^D 30 39.83 -5.22 101.35 40.40 -5.14 100.53 39.39 -7.51 101.03 40.61 -7.63 100.99 38.78 -6.20 101.51 37.55 -5.83 100.69 2 0 16.41-999 ?-999 ?-999 ? CL CL C 602 mGLY^D 31 38.58 -8.49 100.66 37.60 -8.31 100.72 38.30 -10.67 99.40 37.07 -10.68 99.53 39.17 -9.73 100.21-999.99-999.99-999.99 1 0 16.26-999 ?-999 ?-999 ? CL CL D 608 mILE^D 32 38.95 -11.46 98.55 39.94 -11.31 98.52 39.05 -13.74 97.85 40.24 -13.72 98.13 38.25 -12.45 97.74 38.14 -12.03 96.25 3 0 13.42-999 ?-999 ?-999 ? O4 SO4 D 506 mTRP.D 33 38.38 -14.86 97.66 37.41 -14.73 97.46 38.83 -16.86 96.42 37.89 -16.55 95.68 39.03 -16.15 97.75 38.43 -16.95 98.90 3 0 11.16-999 ?-999 ?-999 ? O4 SO4 D 506 mTHR.D 34 39.72 -17.80 96.11 40.42 -17.95 96.80 38.91 -19.86 94.97 38.76 -20.59 94.00 39.64 -18.53 94.85 41.04 -18.78 94.27 2 0 10.01-999 ?-999 ?-999 ? O4 SO4 D 506 mSER~D 35 38.47 -20.18 96.18 38.69 -19.52 96.89 36.75 -21.19 97.54 37.01 -20.38 98.43 37.72 -21.42 96.40 38.66 -22.58 96.75 2 0 7.17-999 ?-999 ?-999 ? O4 SO4 D 506 mARG~D 36 35.63 -21.92 97.49 35.58 -22.53 96.71 35.09 -22.20 99.88 34.82 -21.51 100.86 34.60 -21.81 98.50 33.40 -22.67 98.12 2 0 5.11-999 ?-999 ?-999 ? O4 SO4 D 506s mGLU~D 37 35.81 -23.32 99.97 35.97 -23.78 99.09 37.28 -22.81 101.92 37.26 -22.67 103.15 36.31 -23.79 101.25 36.95 -25.17 101.08 2 0 8.00-999 ?-999 ?-999 ? O4 SO4 D 506 mLEU~D 38 38.10 -22.13 101.14 38.04 -22.34 100.16 38.22 -20.02 102.37 38.44 -19.68 103.54 39.03 -21.16 101.72 39.96 -20.59 100.65 3 0 10.56-999 ?-999 ?-999 ? O4 SO4 D 506 mALA~D 39 37.30 -19.43 101.61 37.22 -19.80 100.68 35.66 -18.83 103.34 35.49 -18.10 104.33 36.47 -18.34 102.14 35.55 -17.82 101.06 2 0 10.14-999 ?-999 ?-999 ? O4 SO4 D 506 mGLU~D 40 35.16 -20.06 103.25 35.38 -20.52 102.39 35.25 -20.88 105.54 34.77 -20.84 106.68 34.37 -20.67 104.32 33.80 -22.02 103.86 2 0 10.00-999 ?-999 ?-999 ? O4 SO4 D 506 mALA~D 41 36.54 -21.13 105.32 36.80 -21.16 104.36 37.68 -20.00 107.12 37.66 -19.90 108.34 37.46 -21.33 106.44 38.79 -21.91 105.95 2 0 13.05-999 ?-999 ?-999 ? O4 SO4 D 506 mPHE~D 42 37.89 -18.96 106.32 37.90 -19.18 105.34 36.81 -17.22 107.59 36.87 -16.67 108.69 38.09 -17.62 106.86 38.38 -16.62 105.73 3 0 14.75-999 ?-999 ?-999 ? O4 SO4 D 506 mLEU~D 43 35.67 -17.51 106.99 35.77 -17.98 106.12 34.19 -17.82 108.94 33.72 -17.20 109.89 34.38 -17.16 107.58 33.23 -17.58 106.67 3 0 14.18-999 ?-999 ?-999 ? O4 SO4 D 506 mALA~D 44 34.56 -19.10 109.03 34.92 -19.49 108.18 35.21 -19.17 111.40 34.84 -19.30 112.57 34.43 -19.83 110.28 34.91 -21.26 110.10 2 0 15.76-999 ?-999 ?-999 ? O4 SO4 D 506 mHIS~D 45 36.28 -18.47 111.06 36.47 -18.44 110.08 36.64 -16.38 112.40 37.23 -15.72 113.25 37.10 -17.79 112.07 38.57 -17.76 111.63 3 0 18.70-999 ?-999 ?-999 ? O4 SO4 D 506 mHIS.D 46 35.60 -15.91 111.74 35.21 -16.55 111.06 33.57 -14.61 112.27 32.76 -14.10 111.49 35.07 -14.58 111.99 35.40 -13.66 110.81 3 0 18.66-999 ?-999 ?-999 ? CL CL D 608 mPRO.D 47 33.19 -15.21 113.42 33.96 -15.56 113.95 31.15 -14.01 114.21 31.83 -13.01 114.43 31.80 -15.35 113.86 31.92 -16.23 115.12 3 0 18.93-999 ?-999 ?-999 ? CL CL D 608 mHIS.D 48 29.82 -14.02 114.23 29.43 -14.90 113.96 29.03 -11.63 113.76 28.76 -10.54 114.26 29.00 -12.88 114.61 29.30 -12.51 116.07 3 0 19.59-999 ?-999 ?-999 ? CL CL D 608 mLEU.D 49 29.37 -11.76 112.48 29.60 -12.69 112.20 28.27 -10.76 110.54 28.13 -9.94 109.64 29.39 -10.60 111.60 30.75 -10.45 110.91 3 0 17.75-999 ?-999 ?-999 ? CL CL D 608 mGLY.D 50 27.50 -11.83 110.68 27.74 -12.42 111.45 26.78 -12.28 108.31 25.92 -12.15 107.42 26.40 -12.12 109.77-999.99-999.99-999.99 1 0 15.15-999 ?-999 ?-999 ? CL CL D 608 mMETD 51 28.05 -12.56 108.04 28.63 -12.64 108.86 28.26 -14.14 106.23 28.00 -15.03 107.04 28.55 -12.73 106.69 30.07 -12.52 106.65 2 0 12.35-999 ?-999 ?-999 ? CL CL D 608 mARG^D 52 28.31 -14.35 104.92 28.50 -13.53 104.38 28.99 -15.68 103.09 29.32 -14.62 102.55 28.11 -15.67 104.34 26.65 -15.89 103.95 2 0 8.97-999 ?-999 ?-999 ? CL CL D 608 mVAL^D 53 29.37 -16.86 102.63 29.04 -17.65 103.15 29.37 -17.09 100.18 28.48 -17.94 100.11 30.21 -16.94 101.44 31.19 -18.13 101.53 3 0 6.91-999 ?-999 ?-999 ? CL CL D 608 mSER^D 54 29.63 -16.26 99.18 30.35 -15.59 99.36 29.85 -16.28 96.76 30.92 -15.68 96.85 28.89 -16.35 97.94 27.81 -15.26 97.86 2 0 3.98-999 ?-999 ?-999 ? CL CL D 608 mALA^D 55 29.46 -16.91 95.66 28.55 -17.32 95.73 29.94 -16.00 93.39 28.77 -15.73 93.13 30.30 -16.98 94.48 30.25 -18.40 93.93 2 0 4.70-999 ?-999 ?-999 ? CL CL D 608 mLEU^D 56 30.97 -15.45 92.75 31.86 -15.74 93.11 31.35 -15.31 90.47 32.56 -15.35 90.27 30.80 -14.52 91.65 31.64 -13.26 91.88 3 0 7.58-999 ?-999 ?-999 ? CL CL D 608 mGLU.D 57 30.46 -15.96 89.72 29.51 -15.84 90.00 31.09 -16.04 87.27 31.97 -16.39 86.49 30.89 -16.78 88.58 29.91 -17.93 88.34 2 0 7.47-999 ?-999 ?-999 ? O2 SO4 D 506 mSER~D 58 30.28 -15.02 87.03 29.63 -14.82 87.76 31.14 -12.97 85.87 31.48 -12.51 86.95 30.34 -14.26 85.78 28.93 -13.93 85.33 2 0 11.17-999 ?-999 ?-999 ? O2 SO4 D 506 mARG~D 59 31.40 -12.39 84.71 31.06 -12.89 83.91 31.21 -10.03 85.13 31.67 -9.04 85.69 32.13 -11.13 84.63 32.55 -10.82 83.19 2 0 14.44-999 ?-999 ?-999 ? O2 SO4 D 506 mALA~D 60 29.91 -10.22 84.92 29.69 -11.07 84.45 28.84 -9.17 86.86 28.76 -8.09 87.44 28.92 -9.24 85.33 27.56 -9.61 84.76 2 0 14.50-999 ?-999 ?-999 ? CL CL D 608 mLEU~D 61 28.87 -10.33 87.50 28.93 -11.14 86.91 30.11 -9.85 89.56 30.08 -9.08 90.52 28.82 -10.39 88.96 28.56 -11.82 89.42 3 0 11.18-999 ?-999 ?-999 ? CL CL D 608 mLYS~D 62 31.24 -10.25 88.98 31.12 -10.87 88.21 32.66 -8.30 89.36 33.10 -7.63 90.30 32.54 -9.80 89.47 33.67 -10.46 88.67 2 0 12.70-999 ?-999 ?-999 ? CL CL D 608 mGLU~D 63 32.27 -7.75 88.21 31.92 -8.40 87.54 31.44 -5.53 88.93 31.85 -4.49 89.46 32.36 -6.32 87.99 32.02 -6.00 86.54 2 0 15.94-999 ?-999 ?-999 ? CL CL D 608 mALA~D 64 30.22 -6.01 89.13 30.01 -6.85 88.62 29.92 -5.29 91.42 29.83 -4.29 92.14 29.29 -5.33 90.03 27.94 -6.07 90.07 2 0 14.90-999 ?-999 ?-999 ? CL CL D 608 mTYR~D 65 30.58 -6.39 91.78 30.56 -7.12 91.10 32.39 -5.44 93.19 32.51 -4.78 94.22 31.28 -6.49 93.07 31.88 -7.89 93.22 3 0 13.47-999 ?-999 ?-999 ? CL CL D 608 mLEU~D 66 33.18 -5.29 92.13 32.95 -5.90 91.37 33.85 -2.88 92.07 34.54 -2.01 92.59 34.29 -4.34 92.09 35.18 -4.63 90.87 3 0 16.87-999 ?-999 ?-999 ? CL CL D 608 mARG~D 67 32.71 -2.63 91.46 32.25 -3.42 91.06 31.69 -0.82 92.75 31.76 0.37 93.07 32.17 -1.28 91.38 31.01 -1.23 90.36 2 0 18.90-999 ?-999 ?-999 ? CL CL D 608 mALA~D 68 31.18 -1.75 93.55 31.15 -2.66 93.15 31.94 -1.11 95.75 31.95 -0.13 96.50 30.71 -1.43 94.90 29.94 -2.60 95.48 2 0 17.79-999 ?-999 ?-999 ? CL CL D 608 mLEU~D 69 32.99 -1.93 95.63 32.85 -2.70 95.01 34.73 -0.28 95.99 35.16 0.50 96.85 34.22 -1.67 96.38 35.29 -2.71 96.06 3 0 18.73-999 ?-999 ?-999 ? CL CL D 608 mGLY~D 70 34.68 0.02 94.70 34.31 -0.70 94.11 34.39 2.46 94.86 34.99 3.46 95.25 35.13 1.31 94.21-999.99-999.99-999.99 1 0 19.49-999 ?-999 ?-999 ? CL CL B 607 mMETD 71 33.07 2.34 94.98 32.69 1.50 94.61 32.59 3.47 97.11 32.45 4.51 97.73 32.29 3.40 95.61 30.80 3.16 95.38 2 0 19.37-999 ?-999 ?-999 ? CL CL B 607 mLEU~D 72 33.01 2.35 97.68 33.08 1.56 97.07 34.79 2.65 99.39 35.29 2.44 100.49 33.33 2.30 99.10 32.98 0.92 99.68 3 0 22.28-999 ?-999 ?-999 ? CL CL D 608 mGLN.D 73 35.47 3.20 98.38 34.93 3.28 97.54 37.82 2.53 98.88 38.79 2.77 99.60 36.87 3.64 98.49 36.99 4.75 99.52 2 0 21.24-999 ?-999 ?-999 ? CL CL B 607 mVAL.D 74 37.54 1.32 98.42 36.71 1.26 97.87 39.30 0.02 97.49 38.83 -0.29 96.40 38.40 0.19 98.71 37.56 -1.07 98.97 3 0 19.57-999 ?-999 ?-999 ? CL CL C 602 mGLU.D 75 40.60 0.24 97.68 40.85 0.46 98.62 42.20 -1.19 96.30 42.64 -1.44 95.18 41.56 0.15 96.58 42.67 1.18 96.77 2 0 18.60-999 ?-999 ?-999 ? CL CL C 602 mALA^D 76 42.27 -2.04 97.32 41.88 -1.71 98.18 42.16 -4.46 97.89 41.42 -4.22 98.84 42.88 -3.35 97.14 44.36 -3.31 97.55 2 0 16.24-999 ?-999 ?-999 ? CL CL C 602 mVAL^D 77 42.38 -5.68 97.43 42.98 -5.73 96.64 42.85 -7.88 98.31 43.78 -8.05 97.52 41.77 -6.85 98.03 40.71 -7.48 97.11 3 0 15.92-999 ?-999 ?-999 ? CL CL C 602 mMETD 78 42.74 -8.54 99.45 41.98 -8.25 100.03 43.14 -10.78 99.00 41.96 -10.84 98.69 43.66 -9.61 99.81 43.52 -9.95 101.30 2 0 13.54-999 ?-999 ?-999 ? CL CL C 602 mVAL^D 79 44.01 -11.72 98.63 44.96 -11.55 98.91 43.86 -14.13 98.70 44.98 -14.36 99.11 43.56 -12.88 97.89 44.24 -12.98 96.51 3 0 15.84-999 ?-999 ?-999 ? CL CL C 602 mASP.D 80 42.83 -14.93 98.94 41.96 -14.63 98.55 43.71 -15.88 101.03 44.63 -16.60 101.43 42.99 -16.15 99.71 43.73 -17.21 98.89 2 0 14.76-999 ?-999 ?-999 ? O4 SO4 D 506 mTYR.D 81 43.26 -14.83 101.72 42.52 -14.34 101.27 43.68 -15.60 104.00 42.58 -16.08 104.25 43.83 -14.45 103.00 43.10 -13.20 103.50 3 0 13.39-999 ?-999 ?-999 ? CL CL C 602 mARG.D 82 44.81 -16.03 104.57 45.62 -15.53 104.26 45.66 -16.68 106.78 46.58 -15.88 106.68 44.86 -17.12 105.55 45.53 -18.35 104.94 2 0 13.52-999 ?-999 ?-999 ? CL CL C 602 mPRO.D 83 45.32 -17.23 107.96 44.56 -17.88 107.90 47.47 -17.24 109.27 48.19 -16.74 110.13 45.98 -16.91 109.23 45.20 -17.73 110.25 3 0 12.23-999 ?-999 ?-999 ? CL CL C 602 mGLY.D 84 47.92 -18.08 108.34 47.25 -18.42 107.69 49.84 -18.89 106.98 49.54 -20.01 106.53 49.33 -18.44 108.33-999.99-999.99-999.99 1 0 11.99-999 ?-999 ?-999 ? CL CL C 602 mTHR.D 85 50.61 -18.03 106.32 50.75 -17.17 106.81 52.41 -17.45 104.76 52.98 -16.86 105.68 51.19 -18.33 105.02 50.18 -18.11 103.87 2 0 12.02-999 ?-999 ?-999 ? CL CL C 602 mHIS.D 86 52.81 -17.38 103.49 52.25 -17.92 102.87 53.65 -15.13 103.39 53.78 -14.67 104.52 53.95 -16.59 103.07 54.16 -16.72 101.55 3 0 11.10-999 ?-999 ?-999 ? CL CL C 602 mARG.D 87 53.23 -14.42 102.35 53.19 -14.94 101.49 51.51 -12.88 101.75 51.12 -13.73 100.96 52.86 -13.02 102.44 53.90 -12.15 101.73 2 0 8.74-999 ?-999 ?-999 ? CL CL C 602 mALA.D 88 50.81 -11.80 102.06 51.24 -11.18 102.72 49.65 -11.28 99.97 50.65 -10.72 99.54 49.51 -11.58 101.46 48.80 -10.43 102.16 2 0 9.50-999 ?-999 ?-999 ? CL CL C 602 mGLN^D 89 48.65 -11.68 99.20 47.92 -12.17 99.68 47.63 -10.29 97.61 46.42 -10.49 97.76 48.65 -11.40 97.78 48.22 -12.64 96.99 2 0 12.83-999 ?-999 ?-999 ? CL CL C 602 mVAL^D 90 48.13 -9.09 97.34 49.13 -9.07 97.25 47.05 -7.61 95.72 48.00 -7.55 94.95 47.28 -7.94 97.19 47.90 -6.72 97.89 3 0 13.25-999 ?-999 ?-999 ? CL CL C 602 mALA^D 91 45.79 -7.41 95.36 45.13 -7.52 96.10 44.68 -5.75 94.02 43.76 -5.57 94.82 45.43 -7.07 93.99 44.55 -8.15 93.40 2 0 16.92-999 ?-999 ?-999 ? CL CL C 602 mARG^D 92 45.08 -4.82 93.16 45.85 -5.07 92.59 43.04 -3.76 92.48 42.92 -4.48 91.49 44.41 -3.53 93.10 45.18 -2.55 92.22 2 0 18.55-999 ?-999 ?-999 ? CL CL C 602 mVAL~D 93 42.02 -3.14 93.07 42.27 -2.61 93.87 40.65 -2.75 91.12 39.96 -3.29 90.25 40.66 -3.27 92.55 39.66 -2.45 93.42 3 0 21.10-999 ?-999 ?-999 ? CL CL C 602 mLYS~D 94 41.42 -1.70 90.87 41.93 -1.37 91.66 42.00 -2.13 88.51 41.42 -2.25 87.44 41.51 -1.11 89.54 42.47 0.08 89.56 2 0 19.63-999 ?-999 ?-999 ? CL CL B 607 mASP~D 95 43.06 -2.86 88.85 43.43 -2.67 89.75 42.65 -5.03 87.73 42.58 -5.60 86.65 43.60 -3.85 87.93 44.97 -4.35 88.43 2 0 20.93-999 ?-999 ?-999 ? CL CL I 604 mLEU~D 96 41.91 -5.38 88.78 42.05 -4.83 89.60 39.79 -6.10 87.80 39.38 -6.87 86.93 40.96 -6.49 88.68 40.45 -6.89 90.07 3 0 19.83-999 ?-999 ?-999 ? O2 SO4 D 506 mLEU~D 97 39.24 -4.91 88.02 39.67 -4.40 88.77 38.52 -4.45 85.77 37.68 -4.57 84.88 38.11 -4.42 87.24 37.78 -2.98 87.65 3 0 18.82-999 ?-999 ?-999 ? CL CL I 604 mGLU~D 98 39.83 -4.35 85.54 40.38 -4.26 86.37 40.30 -5.76 83.59 39.79 -5.94 82.48 40.40 -4.36 84.19 41.86 -3.93 84.26 2 0 16.46-999 ?-999 ?-999 ? CL CL I 604 mGLU~D 99 40.80 -6.76 84.32 41.19 -6.48 85.19 39.35 -8.59 83.57 39.12 -9.44 82.72 40.77 -8.13 83.84 41.40 -9.07 84.86 2 0 15.19-999 ?-999 ?-999 ? CL CL I 604 mVAL~D 100 38.39 -8.03 84.30 38.71 -7.35 84.95 36.29 -7.71 82.96 35.68 -8.37 82.13 36.99 -8.41 84.13 36.19 -8.15 85.42 3 0 14.74-999 ?-999 ?-999 ? CL CL I 604 mARG~D 101 36.39 -6.39 82.91 36.92 -5.98 83.65 36.34 -5.89 80.45 35.53 -5.92 79.49 35.76 -5.61 81.84 35.86 -4.12 82.14 2 0 13.25-999 ?-999 ?-999 ? CL CL I 604 mASP.E 4 71.16 17.47 127.08 71.93 17.23 127.67 68.79 16.99 126.53 68.23 17.11 127.62 70.02 17.84 126.19 70.41 17.64 124.73 2 0 14.01-999 ?-999 ?-999 ? O1 SO4 E 503 mLEU.E 5 68.39 16.13 125.60 68.95 16.12 124.77 67.46 14.06 126.71 66.56 13.24 126.90 67.22 15.28 125.81 66.67 14.82 124.46 3 0 13.30-999 ?-999 ?-999 ? O1 SO4 E 503 mSER.E 6 68.66 13.96 127.25 69.28 14.71 127.03 68.32 12.86 129.46 67.88 11.82 129.96 69.02 12.83 128.11 70.54 12.82 128.32 2 0 12.86-999 ?-999 ?-999 ? O1 SO4 E 503 mGLY.E 7 68.23 14.05 130.04 68.60 14.81 129.52 66.10 14.13 131.38 65.45 13.65 130.46 67.61 14.18 131.35-999.99-999.99-999.99 1 0 9.16-999 ?-999 ?-999 ? O1 SO4 E 503 mTHR.E 8 65.54 14.63 132.48 66.20 14.98 133.15 63.40 15.56 131.68 63.92 16.61 131.28 64.11 14.66 132.68 63.78 15.15 134.10 2 0 6.37-999 ?-999 ?-999 ? O1 SO4 E 503 mTRP^E 9 62.21 15.14 131.26 61.91 14.26 131.63 60.36 16.66 131.13 59.90 16.17 132.16 61.42 15.94 130.33 60.76 15.06 129.28 3 0 7.91-999 ?-999 ?-999 ? O1 SO4 E 503 mTYR^E 10 59.99 17.84 130.66 60.47 18.13 129.83 57.92 18.90 130.24 58.19 19.56 129.24 58.97 18.64 131.30 59.59 19.93 131.83 3 0 -7.55-999 ?-999 ?-999 ? O1 SO4 E 503s mVAL^E 11 56.72 18.37 130.46 56.63 17.86 131.32 54.39 19.12 130.12 54.34 19.37 131.32 55.64 18.52 129.50 55.27 17.16 128.85 3 0 9.29-999 ?-999 ?-999 ? CL CL E 611 mLEU^E 12 53.38 19.33 129.28 53.57 19.07 128.34 51.03 18.83 129.80 51.06 17.83 129.07 52.12 19.89 129.73 51.69 21.01 128.79 3 0 9.77-999 ?-999 ?-999 ? CL CL E 611 mGLU^E 13 50.07 19.05 130.68 50.17 19.89 131.23 47.74 18.72 131.46 47.83 19.39 132.50 48.97 18.11 130.81 49.43 16.87 131.58 2 0 9.41-999 ?-999 ?-999 ? CL CL E 611 mGLY.E 14 46.60 18.50 130.82 46.69 17.99 129.97 44.61 17.66 131.66 44.93 17.01 132.66 45.32 18.96 131.34-999.99-999.99-999.99 1 0 8.94-999 ?-999 ?-999 ? CL CL E 603 mASP.E 15 43.65 17.27 130.82 43.45 17.90 130.08 44.08 14.95 130.80 45.09 15.25 130.14 42.97 15.99 131.03 41.87 15.78 130.00 2 0 11.68-999 ?-999 ?-999 ? CL CL E 603 mPRO.E 16 43.90 13.73 131.32 43.05 13.58 131.82 45.08 12.45 129.63 44.10 12.21 128.93 44.92 12.70 131.12 44.35 11.48 131.85 3 0 11.88-999 ?-999 ?-999 ? CL CL E 611 mGLY.E 17 46.32 12.52 129.15 47.04 12.72 129.81 46.42 13.57 126.90 46.71 13.55 125.71 46.55 12.31 127.73-999.99-999.99-999.99 1 0 13.21-999 ?-999 ?-999 ? CL CL E 611 mGLU.E 18 45.98 14.66 127.53 45.77 14.52 128.49 47.10 16.78 127.14 47.24 17.36 128.21 45.84 15.95 126.84 44.60 16.68 127.35 2 0 13.70-999 ?-999 ?-999 ? CL CL E 603 mHIS.E 19 48.02 16.86 126.18 47.77 16.40 125.32 49.47 18.86 125.62 50.60 19.26 125.35 49.28 17.56 126.39 50.43 16.62 126.04 3 0 12.90-999 ?-999 ?-999 ? CL CL E 611 mLEU.E 20 48.35 19.51 125.29 47.52 19.06 125.60 48.94 20.57 123.16 50.14 20.71 122.96 48.36 20.76 124.55 49.15 21.85 125.28 3 0 12.65-999 ?-999 ?-999 ? CL CL E 603 mVAL^E 21 48.09 20.23 122.21 47.14 20.12 122.52 48.13 21.30 120.07 46.98 21.76 120.15 48.52 20.05 120.84 47.84 18.82 120.18 3 0 16.05-999 ?-999 ?-999 ? CL CL E 603 mVAL^E 22 49.09 21.86 119.37 49.98 21.40 119.43 48.84 22.54 117.13 49.73 21.81 116.70 48.86 23.04 118.57 49.98 24.07 118.79 3 0 17.13-999 ?-999 ?-999 ? CL CL E 603 mGLU^E 23 47.81 22.93 116.40 47.16 23.53 116.87 47.65 23.71 114.12 46.62 24.36 113.96 47.67 22.49 115.03 46.37 21.68 114.88 2 0 20.27-999 ?-999 ?-999 ? CL CL E 603 mALA^E 24 48.81 24.02 113.57 49.56 23.40 113.82 49.44 24.52 111.36 50.39 23.74 111.35 48.97 25.15 112.66 50.02 26.10 113.20 2 0 18.63-999 ?-999 ?-999 ? CL CL F 601 mLEU.E 25 48.77 24.86 110.25 48.04 25.52 110.38 48.65 22.82 109.04 47.79 22.48 109.86 49.13 24.27 108.96 50.65 24.31 108.76 3 0 18.50-999 ?-999 ?-999 ? CL CL F 601 mGLY.E 26 49.19 21.97 108.17 49.85 22.36 107.53 49.79 19.85 109.11 50.28 18.77 108.78 48.81 20.57 108.20-999.99-999.99-999.99 1 0 21.75-999 ?-999 ?-999 ? CL CL F 601 mGLU^E 27 50.08 20.47 110.26 49.58 21.32 110.41 50.66 20.03 112.67 50.51 21.13 113.21 51.04 19.90 111.19 52.40 20.56 110.95 2 0 23.61-999 ?-999 ?-999 ? CL CL F 601 mARG^E 28 50.51 18.89 113.33 50.66 18.07 112.78 51.41 18.72 115.58 52.20 17.80 115.39 50.15 18.86 114.75 49.21 17.69 115.03 2 0 22.27-999 ?-999 ?-999 ? CL CL E 603 mLEU^E 29 51.61 19.66 116.50 50.89 20.35 116.56 52.49 19.78 118.82 51.48 20.37 119.20 52.80 19.64 117.34 53.74 20.79 116.95 3 0 20.77-999 ?-999 ?-999 ? CL CL E 603 mSER^E 30 53.36 19.22 119.64 54.10 18.71 119.20 54.57 19.84 121.55 55.48 20.03 120.74 53.21 19.35 121.08 52.88 18.01 121.74 2 0 17.51-999 ?-999 ?-999 ? CL CL E 611 mGLY^E 31 54.74 20.04 122.85 53.97 19.83 123.44 56.59 19.89 124.52 55.85 19.53 125.43 56.03 20.54 123.29-999.99-999.99-999.99 1 0 15.81-999 ?-999 ?-999 ? CL CL E 611 mILE^E 32 57.90 19.73 124.54 58.38 20.02 123.71 59.66 20.15 126.08 60.18 20.87 125.22 58.57 19.16 125.69 59.21 17.77 125.39 3 0 12.93-999 ?-999 ?-999 ? O1 SO4 E 503 mTRP^E 33 59.98 20.21 127.36 59.47 19.58 127.95 62.06 20.34 128.63 61.79 19.26 129.17 61.01 21.12 127.85 60.37 22.20 128.71 3 0 10.74-999 ?-999 ?-999 ? O1 SO4 E 503 mTHR.E 34 63.28 20.87 128.67 63.38 21.75 128.20 64.64 20.79 130.74 65.58 20.38 131.41 64.36 20.21 129.37 65.65 20.22 128.54 2 0 9.14-999 ?-999 ?-999 ? O1 SO4 E 503 mSER~E 35 63.83 21.76 131.15 63.14 22.03 130.49 62.59 22.72 132.96 61.71 23.06 132.17 63.98 22.36 132.47 64.87 23.61 132.44 2 0 7.07-999 ?-999 ?-999 ? O2 SO4 E 503 mARG~E 36 62.37 22.64 134.26 63.15 22.33 134.81 60.83 24.49 134.62 59.72 24.89 134.31 61.09 23.00 134.81 61.04 22.64 136.30 2 0 -5.33-999 ?-999 ?-999 ? O2 SO4 E 503s mGLU~E 37 61.86 25.32 134.79 62.73 24.88 135.03 61.19 27.20 133.24 60.31 28.05 133.12 61.67 26.77 134.63 62.94 27.55 135.02 2 0 8.09-999 ?-999 ?-999 ? O2 SO4 E 503 mLEU~E 38 61.76 26.61 132.19 62.46 25.93 132.40 59.86 26.61 130.61 59.09 27.41 130.07 61.33 26.98 130.84 62.19 26.29 129.77 3 0 10.79-999 ?-999 ?-999 ? O2 SO4 E 503 mALA~E 39 59.48 25.40 131.02 60.20 24.84 131.42 57.20 25.86 131.73 56.10 26.22 131.31 58.10 24.96 130.88 57.95 23.49 131.32 2 0 10.48-999 ?-999 ?-999 ? O2 SO4 E 503 mGLU~E 40 57.68 26.24 132.91 58.59 25.88 133.12 56.77 28.51 133.22 55.76 29.18 133.40 56.90 27.11 133.81 57.56 27.22 135.19 2 0 10.44-999 ?-999 ?-999 ? O2 SO4 E 503 mALA~E 41 57.82 28.96 132.54 58.60 28.34 132.49 56.75 30.25 130.82 55.97 31.18 130.66 57.79 30.28 131.93 59.17 30.65 131.37 2 0 13.34-999 ?-999 ?-999 ? O2 SO4 E 503 mPHE~E 42 56.72 29.16 130.06 57.40 28.46 130.30 54.34 29.03 129.52 53.47 29.72 129.01 55.76 29.04 128.97 55.99 27.75 128.18 3 0 13.50-999 ?-999 ?-999 ? CL CL E 603 mLEU~E 43 54.12 28.24 130.57 54.93 27.73 130.88 52.36 29.48 131.78 51.18 29.82 131.75 52.80 28.14 131.18 52.79 27.07 132.27 3 0 9.87-999 ?-999 ?-999 ? CL CL E 603 mALA~E 44 53.30 30.23 132.33 54.22 29.84 132.30 52.43 32.48 131.87 51.73 33.44 132.19 52.97 31.52 132.93 54.20 32.12 133.59 2 0 10.52-999 ?-999 ?-999 ? CL CL E 603 mHIS~E 45 52.77 32.24 130.62 53.35 31.44 130.47 51.20 32.47 128.73 50.83 33.01 127.67 52.30 33.10 129.56 53.45 33.54 128.68 3 0 11.61-999 ?-999 ?-999 ? CL CL E 603 mHIS.E 46 50.69 31.34 129.20 51.10 31.03 130.06 48.63 30.02 129.52 48.44 28.81 129.54 49.61 30.63 128.53 50.17 29.54 127.61 3 0 9.08-999 ?-999 ?-999 ? CL CL E 603 mPRO.E 47 47.98 30.85 130.34 48.22 31.82 130.21 45.63 30.10 130.70 45.43 30.31 129.49 47.00 30.38 131.32 46.93 31.55 132.31 3 0 5.60-999 ?-999 ?-999 ? CL CL E 603 mHIS.E 48 44.71 29.61 131.52 45.04 29.45 132.45 43.15 28.16 130.14 42.13 28.08 129.45 43.34 29.33 131.10 42.76 30.60 130.47 3 0 3.85-999 ?-999 ?-999 ? CL CL E 603 mLEU.E 49 44.12 27.26 130.09 44.90 27.45 130.69 43.97 24.84 130.06 43.99 23.73 129.54 44.01 26.10 129.21 45.20 26.07 128.25 3 0 5.22-999 ?-999 ?-999 ? CL CL E 603 mGLY.E 50 43.92 25.03 131.38 43.92 25.99 131.66 45.09 23.05 132.34 45.03 21.88 132.72 43.86 23.92 132.33-999.99-999.99-999.99 1 0 -3.83-999 ?-999 ?-999 ? CL CL E 603s mMETE 51 46.21 23.62 131.93 46.10 24.58 131.69 48.37 23.06 133.10 48.28 24.05 133.83 47.49 22.92 131.84 48.24 23.46 130.62 2 0 6.35-999 ?-999 ?-999 ? CL CL E 603 mARG^E 52 49.21 22.07 133.35 49.15 21.31 132.70 51.42 21.44 134.00 51.39 20.61 133.11 50.14 22.11 134.48 49.59 21.35 135.69 2 0 -8.38-999 ?-999 ?-999 ? CL CL E 603s mVAL^E 53 52.56 21.82 134.58 52.47 22.53 135.28 53.95 19.84 134.86 53.60 19.68 136.03 53.82 21.20 134.18 55.03 22.10 134.55 3 0 7.12-999 ?-999 ?-999 ? CL CL E 611 mSER^E 54 54.44 18.86 134.11 54.68 19.15 133.18 55.99 16.94 134.23 56.41 16.99 133.06 54.61 17.49 134.59 53.53 16.59 133.99 2 0 4.16-999 ?-999 ?-999 ? CL CL E 611 mALA^E 55 56.68 16.41 135.23 56.20 16.41 136.11 58.01 14.39 134.66 57.32 13.60 135.29 58.02 15.86 135.04 58.85 16.05 136.32 2 0 4.90-999 ?-999 ?-999 ? CL CL E 611 mLEU^E 56 58.76 14.04 133.63 59.26 14.81 133.21 60.33 12.24 133.21 61.07 12.41 132.23 58.86 12.66 133.16 58.33 12.56 131.72 3 0 7.24-999 ?-999 ?-999 ? CL CL E 611 mGLU.E 57 60.75 11.69 134.35 60.05 11.58 135.05 62.53 9.90 133.99 63.66 9.71 133.54 62.15 11.28 134.52 62.57 11.39 135.99 2 0 7.37-999 ?-999 ?-999 ? O1 SO4 E 503 mSER~E 58 61.60 8.95 134.05 60.72 9.23 134.44 61.67 7.47 132.07 60.98 8.28 131.45 61.88 7.60 133.57 61.01 6.57 134.29 2 0 11.11-999 ?-999 ?-999 ? O1 SO4 E 503 mARG~E 59 62.27 6.43 131.48 62.81 5.86 132.11 60.74 5.66 129.80 60.16 5.90 128.74 62.16 6.17 130.05 63.18 5.11 129.62 2 0 14.06-999 ?-999 ?-999 ? O1 SO4 E 503 mALA~E 60 60.20 4.95 130.78 60.80 4.81 131.57 57.89 5.59 130.51 57.06 5.61 129.60 58.85 4.42 130.68 58.51 3.63 131.93 2 0 13.91-999 ?-999 ?-999 ? CL CL E 611 mLEU~E 61 58.00 6.57 131.40 58.71 6.43 132.09 57.31 8.51 130.04 56.33 8.84 129.38 57.14 7.74 131.36 57.44 8.65 132.56 3 0 10.49-999 ?-999 ?-999 ? CL CL E 611 mLYS~E 62 58.55 8.78 129.67 59.26 8.47 130.30 58.19 8.71 127.27 57.59 9.29 126.37 58.82 9.49 128.42 60.33 9.60 128.18 2 0 12.15-999 ?-999 ?-999 ? CL CL E 611 mGLU~E 63 58.34 7.39 127.30 58.85 7.04 128.08 56.25 6.58 126.25 55.64 6.72 125.19 57.78 6.53 126.26 58.26 5.09 126.46 2 0 15.11-999 ?-999 ?-999 ? CL CL E 611 mALA~E 64 55.63 6.47 127.42 56.24 6.36 128.21 53.68 7.82 126.93 52.64 7.87 126.26 54.18 6.50 127.50 53.73 6.36 128.95 2 0 13.73-999 ?-999 ?-999 ? CL CL E 611 mTYR~E 65 54.42 8.89 127.20 55.23 8.70 127.76 54.10 10.20 125.19 53.13 10.61 124.55 54.08 10.21 126.71 55.08 11.23 127.24 3 0 12.43-999 ?-999 ?-999 ? CL CL E 611 mLEU~E 66 55.19 9.72 124.61 55.90 9.40 125.25 54.27 8.80 122.48 53.79 9.14 121.41 55.33 9.67 123.16 56.72 9.19 122.77 3 0 15.96-999 ?-999 ?-999 ? CL CL E 611 mARG~E 67 53.92 7.67 123.11 54.40 7.50 123.97 51.54 7.43 122.55 50.69 7.13 121.72 52.92 6.78 122.54 52.88 5.47 123.32 2 0 17.74-999 ?-999 ?-999 ? CL CL E 611 mALA~E 68 51.31 8.32 123.51 52.07 8.47 124.14 49.98 10.00 122.44 48.94 10.20 121.82 50.03 9.01 123.59 49.90 9.74 124.93 2 0 16.32-999 ?-999 ?-999 ? CL CL E 611 mLEU~E 69 51.13 10.62 122.16 51.89 10.37 122.75 50.99 10.87 119.73 50.23 11.34 118.89 51.23 11.58 121.07 52.61 12.24 121.06 3 0 17.66-999 ?-999 ?-999 ? CL CL E 611 mGLY~E 70 51.64 9.72 119.55 52.23 9.43 120.30 50.02 8.62 118.02 49.57 8.70 116.88 51.47 8.98 118.31-999.99-999.99-999.99 1 0 18.78-999 ?-999 ?-999 ? CL CL C 602 mMETE 71 49.28 8.22 119.05 49.75 8.21 119.93 47.03 9.06 118.50 45.99 8.93 117.85 47.89 7.85 118.84 47.35 7.14 120.08 2 0 18.82-999 ?-999 ?-999 ? CL CL C 602 mLEU~E 72 47.48 10.23 118.93 48.34 10.18 119.44 47.31 12.16 117.42 47.09 13.34 117.19 46.76 11.47 118.68 46.88 12.40 119.89 3 0 21.12-999 ?-999 ?-999 ? CL CL E 611 mGLN.E 73 48.03 11.40 116.61 48.16 10.47 116.93 49.52 13.11 115.47 49.59 13.95 114.57 48.58 11.92 115.36 47.44 12.25 114.39 2 0 20.71-999 ?-999 ?-999 ? CL CL C 602 mVAL.E 74 50.25 13.18 116.57 50.08 12.45 117.24 52.52 13.61 116.32 53.00 12.67 116.95 51.22 14.25 116.77 51.32 14.65 118.26 3 0 21.54-999 ?-999 ?-999 ? CL CL E 611 mGLU.E 75 53.09 14.10 115.23 52.61 14.87 114.82 55.60 14.20 115.09 56.68 13.65 114.87 54.32 13.51 114.71 54.25 13.39 113.19 2 0 21.49-999 ?-999 ?-999 ? CL CL C 602 mALA^E 76 55.50 15.40 115.65 54.56 15.73 115.76 56.36 16.99 117.27 55.19 17.24 117.57 56.68 16.15 116.06 57.17 17.04 114.93 2 0 22.17-999 ?-999 ?-999 ? CL CL E 611 mVAL^E 77 57.40 17.42 117.95 58.29 17.13 117.59 58.28 19.35 119.12 59.36 19.20 118.56 57.24 18.24 119.13 57.45 17.44 120.43 3 0 19.41-999 ?-999 ?-999 ? CL CL E 611 mMETE 78 57.94 20.47 119.75 57.01 20.48 120.13 59.70 21.31 121.10 59.15 21.00 122.17 58.88 21.56 119.84 58.14 22.90 119.93 2 0 18.84-999 ?-999 ?-999 ? O1 SO4 E 503 mVAL^E 79 61.01 21.43 120.98 61.33 21.67 120.06 62.28 22.55 122.72 62.80 23.43 122.04 61.89 21.21 122.12 63.13 20.43 121.70 3 0 16.22-999 ?-999 ?-999 ? O1 SO4 E 503 mASP.E 80 62.03 22.71 124.01 61.61 21.91 124.45 61.87 25.20 123.95 62.67 26.05 123.57 62.34 23.95 124.70 63.85 24.06 124.97 2 0 14.62-999 ?-999 ?-999 ? O1 SO4 E 503 mTYR.E 81 60.56 25.30 123.74 60.01 24.53 124.06 60.11 27.67 124.04 59.67 27.58 125.19 60.01 26.48 123.07 58.55 26.24 122.70 3 0 17.35-999 ?-999 ?-999 ? O2 SO4 E 503 mARG.E 82 60.69 28.78 123.57 60.99 28.71 122.62 59.68 30.92 124.12 59.49 31.34 122.99 60.85 29.98 124.40 62.14 30.72 124.04 2 0 17.75-999 ?-999 ?-999 ? O2 SO4 E 503 mPRO.E 83 58.90 31.27 125.15 59.15 30.88 126.03 58.12 33.44 124.14 58.94 34.24 124.57 57.76 32.17 124.94 57.32 32.49 126.36 3 0 17.78-999 ?-999 ?-999 ? CL CL E 603 mGLY.E 84 57.49 33.59 122.98 56.86 32.85 122.74 58.87 34.60 121.15 59.26 35.57 120.51 57.73 34.75 122.14-999.99-999.99-999.99 1 0 20.19-999 ?-999 ?-999 ? CL CL E 603 mTHR.E 85 59.39 33.39 121.00 58.97 32.68 121.57 60.02 32.90 118.64 58.93 32.36 118.43 60.50 33.14 120.08 61.36 31.95 120.57 2 0 22.95-999 ?-999 ?-999 ? CL CL E 603 mHIS.E 86 60.84 33.29 117.67 61.70 33.69 117.98 60.67 31.70 115.75 59.96 31.25 114.85 60.47 33.12 116.26 61.30 34.06 115.37 3 0 22.44-999 ?-999 ?-999 ? CL CL F 601 mARG.E 87 61.63 31.00 116.33 62.10 31.47 117.09 62.47 28.76 117.00 63.42 29.11 117.72 61.96 29.66 115.88 63.00 29.80 114.76 2 0 24.90-999 ?-999 ?-999 ? CL CL F 601 mALA.E 88 61.84 27.60 117.15 61.08 27.47 116.52 62.57 25.32 117.45 62.16 25.12 116.30 62.24 26.63 118.16 61.11 26.40 119.17 2 0 21.69-999 ?-999 ?-999 ? O1 SO4 E 503 mGLN^E 89 63.31 24.45 118.13 63.56 24.76 119.04 62.51 22.22 117.49 61.66 22.19 118.39 63.70 23.17 117.57 64.79 22.55 118.44 2 0 21.13-999 ?-999 ?-999 ? O1 SO4 E 503 mVAL^E 90 62.44 21.44 116.41 63.18 21.59 115.75 61.98 19.07 116.18 62.91 18.81 115.44 61.37 20.46 116.23 60.58 20.69 114.93 3 0 21.92-999 ?-999 ?-999 ? O1 SO4 E 503 mALA^E 91 61.44 18.18 117.00 60.68 18.51 117.56 60.87 15.84 116.63 59.79 15.82 117.22 61.95 16.82 117.03 62.47 16.50 118.44 2 0 20.96-999 ?-999 ?-999 ? O1 SO4 E 503 mARG^E 92 61.15 15.03 115.62 62.05 15.17 115.21 59.91 13.09 116.34 60.83 12.68 117.05 60.19 14.04 115.18 60.75 13.24 114.01 2 0 23.14-999 ?-999 ?-999 ? CL CL C 602 mVAL~E 93 58.65 12.74 116.53 57.99 13.14 115.89 58.98 10.46 117.50 59.33 9.85 118.51 58.30 11.83 117.61 56.78 11.67 117.69 3 0 21.15-999 ?-999 ?-999 ? CL CL E 611 mLYS~E 94 59.19 9.96 116.28 58.87 10.53 115.52 61.31 8.73 116.50 61.85 7.81 117.11 59.84 8.66 116.13 59.67 8.12 114.70 2 0 18.56-999 ?-999 ?-999 ? CL CL C 602 mASP~E 95 61.97 9.83 116.14 61.42 10.49 115.63 63.56 10.03 117.98 64.50 9.44 118.51 63.39 10.02 116.46 63.90 11.34 115.88 2 0 21.27-999 ?-999 ?-999 ? CL CL C 602 mLEU~E 96 62.65 10.72 118.66 61.95 11.15 118.10 62.39 9.47 120.74 63.01 9.10 121.75 62.69 10.81 120.11 61.67 11.83 120.62 3 0 19.17-999 ?-999 ?-999 ? O1 SO4 E 503 mLEU~E 97 61.44 8.74 120.17 61.01 9.15 119.37 62.22 6.44 120.43 62.20 5.31 120.91 61.10 7.43 120.72 59.77 6.93 120.14 3 0 20.15-999 ?-999 ?-999 ? O1 SO4 E 503 mGLU~E 98 63.19 6.89 119.65 63.07 7.83 119.33 65.41 6.24 120.38 66.01 5.27 120.82 64.34 6.07 119.30 64.89 6.48 117.94 2 0 20.07-999 ?-999 ?-999 ? CL CL C 602 mGLU~E 99 65.63 7.49 120.79 65.08 8.19 120.33 66.27 6.92 123.03 67.03 6.01 123.40 66.61 7.79 121.84 66.51 9.25 122.31 2 0 19.43-999 ?-999 ?-999 ? O1 SO4 E 503 mVAL~E 100 65.13 7.22 123.63 64.64 7.98 123.21 64.66 5.00 124.53 65.61 4.31 124.89 64.63 6.50 124.79 63.17 6.92 125.11 3 0 17.48-999 ?-999 ?-999 ? O1 SO4 E 503 mARG~E 101 63.60 4.50 123.89 62.91 5.18 123.66 64.60 2.67 122.61 64.28 2.35 121.44 63.48 3.09 123.56 62.12 2.80 122.93 2 0 20.54-999 ?-999 ?-999 ? CL CL C 602 mLEU.F 5 31.06 40.69 119.78 31.30 41.49 120.32 29.86 39.89 117.76 29.77 39.15 116.78 30.70 39.49 118.97 29.91 38.48 119.82 3 0 13.29-999 ?-999 ?-999 ? O3 SO4 F 502 mSER.F 6 29.25 41.07 117.84 29.42 41.56 118.70 29.24 42.44 115.81 28.75 42.88 114.77 28.42 41.58 116.77 27.26 42.39 117.35 2 0 12.76-999 ?-999 ?-999 ? O3 SO4 F 502 mGLY.F 7 30.50 42.69 116.17 30.78 42.29 117.05 32.19 42.60 114.40 31.92 41.40 114.24 31.36 43.48 115.31-999.99-999.99-999.99 1 0 9.11-999 ?-999 ?-999 ? O3 SO4 F 502 mTHR.F 8 33.20 43.18 113.78 33.30 44.16 113.97 34.83 41.39 113.74 35.18 41.66 114.88 34.08 42.42 112.91 35.10 43.34 112.22 2 0 6.17-999 ?-999 ?-999 ? O3 SO4 F 502 mTRP^F 9 35.06 40.20 113.20 34.68 40.08 112.28 37.19 39.09 113.29 37.31 39.11 112.07 35.80 39.17 113.92 35.14 37.80 113.79 3 0 7.96-999 ?-999 ?-999 ? O3 SO4 F 502 mTYR^F 10 38.23 39.01 114.11 37.99 39.01 115.08 40.15 37.56 113.95 40.20 37.18 115.13 39.59 38.92 113.59 40.43 40.06 114.16 3 0 -7.57-999 ?-999 ?-999 ? O3 SO4 F 502s mVAL^F 11 40.57 36.82 112.94 40.50 37.28 112.05 42.49 35.27 112.56 42.98 36.08 111.77 41.08 35.47 113.12 40.14 34.48 112.43 3 0 9.19-999 ?-999 ?-999 ? CL CL F 601 mLEU^F 12 43.12 34.17 112.96 42.60 33.61 113.60 44.39 32.94 111.29 43.74 31.90 111.32 44.46 33.85 112.50 45.25 33.16 113.61 3 0 10.05-999 ?-999 ?-999 ? CL CL F 601 mGLU^F 13 45.08 33.34 110.23 45.58 34.20 110.34 46.46 32.39 108.46 47.28 33.31 108.54 45.07 32.54 109.02 44.15 33.18 107.98 2 0 9.58-999 ?-999 ?-999 ? CL CL F 601 mGLY.F 14 46.74 31.21 107.92 46.01 30.54 107.96 47.79 31.18 105.83 47.63 32.32 105.38 48.03 30.97 107.31-999.99-999.99-999.99 1 0 11.82-999 ?-999 ?-999 ? CL CL F 601 mASP.F 15 47.74 30.09 105.08 47.90 29.24 105.58 45.95 30.27 103.52 45.22 30.10 104.50 47.48 30.15 103.66 48.00 28.88 102.99 2 0 12.44-999 ?-999 ?-999 ? CL CL F 601 mPRO.F 16 45.45 30.57 102.31 46.15 30.69 101.60 43.07 30.21 103.13 42.34 31.00 103.72 44.02 30.71 102.06 43.86 29.99 100.73 3 0 11.32-999 ?-999 ?-999 ? CL CL F 601 mGLY.F 17 43.06 28.91 103.40 43.70 28.35 102.88 42.75 27.64 105.56 42.11 26.74 106.09 42.14 28.42 104.41-999.99-999.99-999.99 1 0 12.86-999 ?-999 ?-999 ? CL CL F 601 mGLU.F 18 43.97 27.98 105.95 44.37 28.73 105.43 44.37 28.05 108.36 44.48 29.27 108.41 44.64 27.30 107.05 46.14 27.22 106.79 2 0 14.12-999 ?-999 ?-999 ? CL CL F 601 mHIS.F 19 44.03 27.32 109.40 44.02 26.33 109.24 44.55 27.44 111.84 45.29 26.47 111.73 43.72 27.94 110.68 42.24 27.74 110.98 3 0 14.11-999 ?-999 ?-999 ? CL CL F 601 mLEU^F 20 44.42 28.13 112.97 43.80 28.91 112.92 44.16 27.00 115.04 43.14 27.55 115.42 45.14 27.73 114.16 45.66 28.93 114.93 3 0 16.00-999 ?-999 ?-999 ? CL CL F 601 mVAL^F 21 44.49 25.75 115.37 45.34 25.42 114.97 44.49 24.48 117.40 45.60 23.98 117.20 43.64 24.96 116.24 43.03 23.75 115.49 3 0 18.19-999 ?-999 ?-999 ? CL CL E 603 mVAL^F 22 43.97 24.65 118.61 43.07 25.08 118.61 43.78 23.27 120.56 42.58 23.51 120.68 44.67 24.24 119.81 44.94 25.45 120.73 3 0 14.83-999 ?-999 ?-999 ? CL CL E 603 mGLU^F 23 44.35 22.18 121.06 45.33 22.08 120.88 43.78 21.40 123.30 44.83 21.03 123.82 43.53 21.24 121.80 43.80 19.81 121.34 2 0 13.84-999 ?-999 ?-999 ? CL CL E 603 mALA^F 24 42.80 21.97 123.98 42.01 22.23 123.42 41.43 22.25 125.92 40.49 22.37 125.12 42.87 22.20 125.42 43.57 23.53 125.71 2 0 10.20-999 ?-999 ?-999 ? CL CL E 603 mLEU.F 25 41.26 22.18 127.24 42.10 22.11 127.77 39.10 21.06 127.23 37.89 21.20 126.99 39.92 22.20 127.82 39.26 23.55 127.53 3 0 8.92-999 ?-999 ?-999 ? CL CL E 603 mGLY.F 26 39.76 19.93 127.00 40.73 19.97 127.24 38.41 18.95 125.12 37.53 18.17 124.74 39.12 18.74 126.45-999.99-999.99-999.99 1 0 12.33-999 ?-999 ?-999 ? CL CL E 603 mGLU^F 27 38.80 19.99 124.39 39.56 20.51 124.77 39.14 20.75 122.07 40.32 21.00 122.36 38.15 20.31 123.13 37.16 21.46 123.36 2 0 14.17-999 ?-999 ?-999 ? CL CL E 603 mARG^F 28 38.66 20.84 120.84 37.71 20.55 120.74 39.00 22.77 119.66 37.85 23.03 119.35 39.47 21.34 119.74 39.19 20.57 118.45 2 0 16.19-999 ?-999 ?-999 ? CL CL E 603 mLEU^F 29 39.89 23.71 119.97 40.80 23.35 120.19 40.21 25.97 118.92 41.27 25.64 118.40 39.55 25.12 119.99 39.93 25.74 121.33 3 0 14.98-999 ?-999 ?-999 ? CL CL E 603 mSER^F 30 39.58 27.10 118.62 38.70 27.22 119.08 40.03 29.38 118.41 39.62 29.43 119.57 40.15 28.05 117.69 39.38 28.09 116.38 2 0 16.95-999 ?-999 ?-999 ? CL CL E 603 mGLY^F 31 40.37 30.47 117.74 40.66 30.34 116.79 39.82 32.89 117.57 40.13 32.97 116.39 40.30 31.74 118.42-999.99-999.99-999.99 1 0 15.72-999 ?-999 ?-999 ? CL CL F 601 mILE^F 32 39.05 33.77 118.20 38.87 33.54 119.15 38.88 36.15 118.44 38.82 36.06 119.66 38.53 34.95 117.55 36.99 34.86 117.42 3 0 12.95-999 ?-999 ?-999 ? O3 SO4 F 502 mTRP.F 33 39.27 37.26 117.82 39.31 37.19 116.82 38.68 39.60 118.16 38.20 39.66 117.03 39.60 38.46 118.57 41.06 38.85 118.37 3 0 11.04-999 ?-999 ?-999 ? O3 SO4 F 502 mTHR.F 34 38.48 40.50 119.12 38.99 40.28 119.95 38.21 42.84 118.25 37.47 43.72 117.78 37.62 41.67 119.02 37.22 42.12 120.45 2 0 9.68-999 ?-999 ?-999 ? O3 SO4 F 502 mSER~F 35 39.53 42.87 118.13 40.02 42.12 118.56 41.35 43.38 116.66 41.94 42.39 117.09 40.16 43.95 117.40 40.64 45.04 118.36 2 0 7.24-999 ?-999 ?-999 ? O4 SO4 F 502 mARG~F 36 41.70 44.01 115.55 41.12 44.80 115.31 44.12 43.68 115.58 45.01 42.85 115.44 42.83 43.57 114.76 42.96 44.41 113.49 2 0 5.69-999 ?-999 ?-999 ? O4 SO4 F 502s mGLU~F 37 44.21 44.69 116.43 43.41 45.29 116.47 45.57 43.80 118.34 46.68 43.40 118.68 45.42 44.86 117.24 45.50 46.28 117.82 2 0 8.33-999 ?-999 ?-999 ? O4 SO4 F 502 mLEU~F 38 44.44 43.36 118.90 43.60 43.78 118.57 44.94 41.00 119.27 45.66 40.20 119.89 44.49 42.32 119.92 43.12 42.14 120.57 3 0 10.95-999 ?-999 ?-999 ? O4 SO4 F 502 mALA~F 39 44.51 40.76 118.03 43.92 41.46 117.63 46.39 39.62 116.96 47.13 38.64 117.08 44.92 39.53 117.36 44.04 39.25 116.14 2 0 10.83-999 ?-999 ?-999 ? O4 SO4 F 502 mGLU~F 40 46.82 40.79 116.50 46.12 41.50 116.46 49.15 40.88 117.30 50.29 40.44 117.18 48.22 40.98 116.10 48.42 42.34 115.42 2 0 11.08-999 ?-999 ?-999 ? O4 SO4 F 502 mALA~F 41 48.65 41.27 118.47 47.72 41.62 118.44 49.74 39.70 119.96 50.85 39.32 120.32 49.46 41.18 119.69 48.70 41.83 120.88 2 0 13.84-999 ?-999 ?-999 ? O4 SO4 F 502 mPHE~F 42 48.72 38.87 119.75 47.87 39.31 119.46 49.91 36.89 118.96 50.78 36.12 119.35 48.88 37.43 119.94 47.57 36.69 119.71 3 0 15.61-999 ?-999 ?-999 ? O4 SO4 F 502 mLEU~F 43 49.81 37.26 117.68 49.05 37.87 117.46 52.17 37.30 117.00 53.17 36.60 116.80 50.78 36.76 116.70 50.38 37.14 115.27 3 0 14.40-999 ?-999 ?-999 ? CL CL F 601 mALA~F 44 52.24 38.54 117.47 51.36 39.00 117.58 54.19 38.32 118.89 55.39 38.09 118.84 53.52 39.16 117.80 53.30 40.60 118.27 2 0 16.47-999 ?-999 ?-999 ? CL CL F 601 mHIS~F 45 53.40 37.87 119.87 52.44 38.15 119.79 54.16 35.60 120.50 54.73 34.81 121.25 53.91 37.04 120.95 52.96 37.04 122.14 3 0 19.43-999 ?-999 ?-999 ? CL CL F 601 mHIS~F 46 53.72 35.25 119.29 53.23 35.98 118.81 54.44 34.03 117.30 53.79 33.56 116.37 53.96 33.91 118.75 52.69 33.06 118.82 3 0 18.80-999 ?-999 ?-999 ? CL CL F 601 mPRO~F 47 55.61 34.66 117.10 56.03 34.97 117.96 56.48 33.63 114.96 56.51 33.70 113.73 56.25 34.88 115.80 57.58 35.54 116.17 3 0 18.24-999 ?-999 ?-999 ? CL CL F 601 mHIS~F 48 56.66 32.49 115.62 56.61 32.58 116.62 55.72 30.73 114.11 55.91 30.01 113.13 56.90 31.23 114.93 57.30 30.15 115.94 3 0 19.86-999 ?-999 ?-999 ? CL CL F 601 mLEU~F 49 54.50 31.07 114.52 54.47 31.66 115.33 53.35 31.04 112.36 52.99 30.28 111.46 53.31 30.60 113.81 52.03 31.12 114.49 3 0 17.21-999 ?-999 ?-999 ? CL CL F 601 mGLY~F 50 53.84 32.25 112.12 54.13 32.77 112.93 52.53 32.74 110.13 52.31 32.14 109.09 53.91 32.74 110.76-999.99-999.99-999.99 1 0 15.19-999 ?-999 ?-999 ? CL CL F 601 mMETF 51 51.60 33.41 110.79 51.93 33.83 111.64 49.85 34.99 110.28 50.55 35.83 110.82 50.23 33.52 110.32 49.29 32.77 111.27 2 0 11.90-999 ?-999 ?-999 ? CL CL F 601 mARG^F 52 48.74 35.29 109.62 48.27 34.51 109.21 46.94 36.79 110.24 46.34 35.80 110.64 48.27 36.67 109.54 48.06 37.11 108.09 2 0 8.34-999 ?-999 ?-999 ? CL CL F 601 mVAL^F 53 46.48 38.02 110.35 47.09 38.73 110.00 44.25 38.61 109.78 44.60 39.39 108.89 45.19 38.29 110.94 45.25 39.49 111.91 3 0 6.45-999 ?-999 ?-999 ? CL CL F 601 mSER^F 54 43.09 37.99 109.76 42.94 37.35 110.52 40.86 38.77 109.36 40.40 38.24 110.38 42.12 38.24 108.71 41.81 36.95 107.95 2 0 4.00-999 ?-999 ?-999 ? CL CL F 601 mALA^F 55 40.30 39.81 108.77 40.77 40.15 107.96 37.87 39.70 108.72 37.83 39.39 107.53 39.08 40.39 109.31 39.04 41.88 109.02 2 0 -4.62-999 ?-999 ?-999 ? CL CL F 601s mLEU^F 56 36.88 39.42 109.58 37.08 39.68 110.52 34.57 39.84 109.55 33.94 39.73 110.60 35.64 38.81 109.16 35.41 37.48 109.88 3 0 7.53-999 ?-999 ?-999 ? O3 SO4 F 502 mGLU.F 57 34.39 40.84 108.71 34.98 40.80 107.90 32.01 41.62 108.45 31.04 42.11 109.02 33.42 41.91 108.95 33.93 43.21 108.32 2 0 6.52-999 ?-999 ?-999 ? O3 SO4 F 502 mSER~F 58 31.90 40.80 107.42 32.76 40.43 107.07 29.92 39.27 107.44 30.57 38.41 108.03 30.59 40.49 106.85 30.73 40.30 105.33 2 0 10.12-999 ?-999 ?-999 ? O3 SO4 F 502 mARG~F 59 28.61 39.19 107.26 28.21 39.97 106.78 28.36 36.85 106.94 28.53 35.76 107.48 27.85 38.05 107.74 26.36 38.29 107.48 2 0 13.41-999 ?-999 ?-999 ? O3 SO4 F 502 mALA~F 60 28.62 37.08 105.66 28.44 38.03 105.38 30.45 35.45 105.19 30.61 34.23 105.22 29.12 36.06 104.74 29.27 36.64 103.32 2 0 14.11-999 ?-999 ?-999 ? CL CL F 601 mLEU~F 61 31.42 36.30 105.52 31.19 37.27 105.43 32.61 35.02 107.28 33.29 34.01 107.46 32.73 35.81 105.96 33.71 36.98 106.12 3 0 10.90-999 ?-999 ?-999 ? CL CL F 601 mLYS~F 62 31.74 35.48 108.17 31.25 36.30 107.90 30.98 33.39 109.23 31.43 32.43 109.87 31.56 34.79 109.44 30.65 35.62 110.36 2 0 12.88-999 ?-999 ?-999 ? CL CL F 601 mGLU~F 63 29.99 33.28 108.35 29.73 34.15 107.91 30.39 31.03 107.47 30.49 29.89 107.90 29.36 32.00 108.05 28.24 32.18 107.02 2 0 15.92-999 ?-999 ?-999 ? CL CL F 601 mALA~F 64 31.15 31.51 106.49 30.97 32.47 106.25 33.17 30.20 106.86 33.58 29.04 106.85 32.16 30.70 105.83 32.86 31.51 104.74 2 0 14.52-999 ?-999 ?-999 ? CL CL F 601 mTYR~F 65 33.57 31.10 107.75 33.16 32.01 107.64 33.96 29.69 109.74 34.68 28.76 110.09 34.52 30.76 108.80 34.88 32.01 109.60 3 0 13.24-999 ?-999 ?-999 ? CL CL F 601 mLEU~F 66 32.70 29.83 110.15 32.22 30.63 109.80 32.02 27.48 110.36 32.16 26.44 111.01 32.10 28.84 111.05 30.71 29.28 111.52 3 0 16.73-999 ?-999 ?-999 ? CL CL F 601 mARG~F 67 31.77 27.49 109.06 31.64 28.40 108.66 33.10 25.61 108.26 33.23 24.40 108.34 31.71 26.25 108.29 31.23 26.53 106.86 2 0 18.39-999 ?-999 ?-999 ? CL CL F 601 mALA~F 68 34.13 26.45 108.16 33.87 27.41 108.10 35.82 25.28 109.49 36.38 24.19 109.51 35.52 25.97 108.15 36.49 27.14 107.91 2 0 16.75-999 ?-999 ?-999 ? CL CL F 601 mLEU~F 69 35.46 25.92 110.61 35.03 26.81 110.47 35.00 23.95 111.97 35.53 23.00 112.52 35.70 25.31 111.92 35.17 26.20 113.05 3 0 18.14-999 ?-999 ?-999 ? CL CL F 601 mGLY~F 70 33.79 23.88 111.39 33.46 24.73 110.99 33.81 21.55 110.60 33.85 20.39 111.00 33.06 22.62 111.38-999.99-999.99-999.99 1 0 21.38-999 ?-999 ?-999 ? CL CL F 601 mMETF 71 34.40 21.95 109.48 34.26 22.92 109.26 36.44 20.68 109.40 37.09 19.68 109.09 35.17 21.04 108.65 35.57 21.72 107.33 2 0 21.49-999 ?-999 ?-999 ? CL CL F 601 mLEU~F 72 36.80 21.51 110.38 36.18 22.27 110.51 37.75 20.57 112.48 38.66 20.31 113.24 38.01 21.29 111.17 38.70 22.63 111.43 3 0 20.97-999 ?-999 ?-999 ? CL CL F 601 mGLN.F 73 36.49 20.23 112.74 35.83 20.50 112.04 36.34 20.41 115.20 36.61 19.92 116.29 36.16 19.51 113.97 37.06 18.28 114.13 2 0 22.93-999 ?-999 ?-999 ? CL CL E 603 mVAL.F 74 36.21 21.72 115.01 36.01 21.99 114.07 34.94 23.07 116.57 34.16 23.61 115.79 36.35 22.67 116.11 37.12 23.94 115.67 3 0 20.05-999 ?-999 ?-999 ? CL CL E 603 mGLU.F 75 34.63 22.80 117.84 35.37 22.38 118.37 33.28 24.28 119.35 32.21 24.70 119.79 33.31 23.12 118.38 32.71 21.90 119.08 2 0 19.33-999 ?-999 ?-999 ? CL CL E 603 mALA^F 76 34.44 24.80 119.68 35.24 24.37 119.26 35.57 26.89 120.16 36.51 26.54 119.45 34.50 25.91 120.60 34.77 25.41 122.01 2 0 16.42-999 ?-999 ?-999 ? CL CL E 603 mVAL^F 77 35.43 28.13 120.61 34.64 28.27 121.20 36.63 30.09 121.44 35.74 30.37 122.23 36.35 29.18 120.24 35.75 29.98 119.04 3 0 15.88-999 ?-999 ?-999 ? CL CL E 603 mMETF 78 37.88 30.52 121.59 38.54 30.18 120.92 38.12 32.83 122.13 38.50 33.09 121.00 38.21 31.42 122.68 39.60 31.13 123.24 2 0 13.43-999 ?-999 ?-999 ? CL CL E 603 mVAL^F 79 37.57 33.73 122.94 37.32 33.35 123.84 38.35 36.03 123.26 38.41 36.08 124.50 37.35 35.12 122.57 35.91 35.52 122.93 3 0 15.42-999 ?-999 ?-999 ? CL CL E 603 mASP.F 80 39.13 36.76 122.46 38.95 36.62 121.49 41.12 36.96 123.92 41.36 37.43 125.03 40.15 37.67 122.97 39.51 38.85 123.71 2 0 15.10-999 ?-999 ?-999 ? O3 SO4 F 502 mTYR.F 81 41.68 35.84 123.49 41.41 35.53 122.57 43.86 36.01 124.57 44.33 36.71 123.66 42.63 35.15 124.34 43.07 33.83 123.71 3 0 12.77-999 ?-999 ?-999 ? CL CL E 603 mARG.F 82 44.37 35.95 125.80 43.83 35.37 126.41 45.75 36.32 127.74 44.78 36.00 128.43 45.57 36.65 126.25 45.44 38.17 126.06 2 0 12.58-999 ?-999 ?-999 ? CL CL E 603 mPRO.F 83 47.00 36.35 128.23 47.68 36.60 127.55 46.69 36.92 130.69 46.09 36.40 131.64 47.35 36.05 129.63 48.87 36.21 129.63 3 0 10.73-999 ?-999 ?-999 ? CL CL E 603 mGLY.F 84 46.78 38.24 130.53 47.26 38.52 129.70 44.81 38.95 132.00 44.46 39.44 133.08 46.23 39.17 131.50-999.99-999.99-999.99 1 0 12.59-999 ?-999 ?-999 ? CL CL E 603 mTHR.F 85 43.99 38.24 131.24 44.39 37.88 130.40 42.44 37.21 132.93 43.37 36.55 133.40 42.60 38.01 131.65 41.79 37.30 130.55 2 0 11.16-999 ?-999 ?-999 ? CL CL E 603 mHIS.F 86 41.24 37.31 133.48 40.62 37.89 132.96 40.50 35.19 134.37 41.01 34.25 134.97 40.84 36.63 134.71 39.60 37.33 135.25 3 0 9.80-999 ?-999 ?-999 ? CL CL E 603 mARG.F 87 39.63 35.03 133.38 39.30 35.89 132.98 39.28 33.63 131.42 39.67 34.57 130.74 39.21 33.72 132.93 37.78 33.44 133.38 2 0 7.91-999 ?-999 ?-999 ? CL CL E 603 mALA.F 88 38.90 32.47 130.91 38.62 31.79 131.59 37.49 32.49 128.97 36.51 32.14 129.61 38.89 32.22 129.49 39.27 30.77 129.22 2 0 8.32-999 ?-999 ?-999 ? CL CL E 603 mGLN.F 89 37.42 33.13 127.81 38.30 33.40 127.43 35.99 32.36 126.09 36.65 32.43 125.06 36.14 33.41 127.18 36.14 34.80 126.55 2 0 11.96-999 ?-999 ?-999 ? CL CL E 603 mVAL^F 90 35.13 31.37 126.33 34.66 31.42 127.21 33.49 30.33 124.80 32.52 30.23 125.54 34.91 30.31 125.35 35.18 28.93 125.97 3 0 12.77-999 ?-999 ?-999 ? CL CL E 603 mALA^F 91 33.39 30.45 123.48 34.26 30.52 123.00 31.87 29.18 122.00 32.70 28.79 121.18 32.10 30.47 122.80 32.03 31.67 121.87 2 0 16.50-999 ?-999 ?-999 ? CL CL E 603 mARG^F 92 30.74 28.53 122.26 30.18 28.95 122.97 30.13 27.64 120.09 29.40 28.59 119.79 30.36 27.31 121.56 29.05 26.76 122.13 2 0 18.28-999 ?-999 ?-999 ? CL CL E 603 mVAL~F 93 30.74 26.88 119.18 31.31 26.15 119.54 29.03 27.09 117.47 28.51 27.81 116.62 30.52 27.16 117.77 31.28 26.17 116.87 3 0 21.00-999 ?-999 ?-999 ? CL CL E 603 mLYS~F 94 28.33 26.22 118.19 28.87 25.69 118.85 26.19 27.41 118.24 25.25 27.75 117.53 26.90 26.07 118.00 26.36 25.00 118.96 2 0 23.28-999 ?-999 ?-999 ? CL CL E 603 mASP~F 95 26.64 28.17 119.24 27.42 27.77 119.73 26.48 30.59 118.65 25.73 31.52 118.38 26.03 29.46 119.57 26.34 29.84 121.01 2 0 22.52-999 ?-999 ?-999 ? O3 SO4 F 502 mLEU~F 96 27.72 30.52 118.18 28.26 29.73 118.50 27.42 31.46 115.99 27.32 32.43 115.26 28.22 31.53 117.28 29.70 31.31 117.00 3 0 18.88-999 ?-999 ?-999 ? O3 SO4 F 502 mLEU~F 97 26.85 30.29 115.72 27.02 29.58 116.39 24.73 30.85 114.65 24.26 31.46 113.70 26.04 30.11 114.53 25.79 28.63 114.28 3 0 20.43-999 ?-999 ?-999 ? O3 SO4 F 502 mGLU~F 98 24.14 30.82 115.84 24.63 30.30 116.54 23.04 33.01 116.07 22.15 33.74 115.65 22.87 31.50 116.07 22.25 31.04 117.38 2 0 21.95-999 ?-999 ?-999 ? O3 SO4 F 502 mGLU~F 99 24.19 33.47 116.54 24.84 32.78 116.86 24.71 35.42 115.17 24.22 36.47 114.77 24.44 34.90 116.57 25.63 35.22 117.46 2 0 18.88-999 ?-999 ?-999 ? O3 SO4 F 502 mVAL~F 100 25.50 34.66 114.42 25.85 33.84 114.87 24.56 35.13 112.21 24.48 35.91 111.27 25.83 35.04 113.06 26.79 34.03 112.43 3 0 16.85-999 ?-999 ?-999 ? O3 SO4 F 502 mARG~F 101 23.55 34.33 112.57 23.74 33.74 113.36 21.55 35.64 112.02 20.54 35.87 111.35 22.29 34.32 111.85 21.40 33.17 112.32 2 0 19.93-999 ?-999 ?-999 ? O3 SO4 F 502 mARG.F 102 22.05 36.50 112.89 22.88 36.19 113.34 22.26 38.97 112.70 21.94 40.13 112.99 21.41 37.79 113.14 21.08 37.91 114.64 2 0 19.13-999 ?-999 ?-999 ? O3 SO4 F 502 mALA.F 103 23.35 38.68 112.00 23.50 37.70 111.84 24.03 39.93 110.01 24.57 40.91 109.45 24.24 39.72 111.51 25.69 39.35 111.79 2 0 15.59-999 ?-999 ?-999 ? O3 SO4 F 502 mASP.G 4 24.31 47.22 75.68 24.81 48.09 75.72 23.28 45.52 74.19 23.53 46.28 73.26 23.58 45.93 75.63 22.27 46.03 76.41 2 0 9.15-999 ?-999 ?-999 ? O1 SO4 A 501 mLEU.G 5 22.73 44.33 74.03 22.55 43.83 74.88 21.07 44.26 72.15 20.73 43.93 71.02 22.41 43.79 72.71 22.48 42.27 72.75 3 0 12.21-999 ?-999 ?-999 ? O1 SO4 A 501 mSER.G 6 20.31 45.00 72.94 20.68 45.16 73.86 19.41 46.59 71.44 20.32 47.38 71.66 19.03 45.53 72.48 18.26 46.17 73.64 2 0 11.07-999 ?-999 ?-999 ? CL CL G 606 mGLY.G 7 18.71 46.62 70.31 17.98 45.94 70.23 19.95 47.00 68.21 20.52 45.92 68.39 19.06 47.59 69.29-999.99-999.99-999.99 1 0 9.50-999 ?-999 ?-999 ? CL CL G 606 mTHR.G 8 20.08 47.71 67.09 19.58 48.57 67.11 22.24 46.64 66.30 22.97 47.17 67.13 20.88 47.27 65.95 21.15 48.45 64.99 2 0 6.83-999 ?-999 ?-999 ? O3 SO4 G 505 mTRP^G 9 22.55 45.51 65.68 21.84 45.15 65.07 24.74 45.16 64.68 24.28 45.13 63.53 23.85 44.85 65.89 23.71 43.33 66.00 3 0 8.46-999 ?-999 ?-999 ? O3 SO4 G 505 mTYR^G 10 26.01 45.46 64.94 26.24 45.45 65.92 27.96 44.63 63.80 28.77 44.42 64.70 26.96 45.77 63.88 27.65 47.09 64.20 3 0 -7.81-999 ?-999 ?-999 ? O3 SO4 G 505s mVAL^G 11 27.90 43.89 62.70 27.23 44.20 62.03 29.66 42.84 61.29 29.49 43.71 60.45 28.76 42.74 62.52 27.90 41.47 62.40 3 0 9.38-999 ?-999 ?-999 ? CL CL G 605 mLEU^G 12 30.62 41.93 61.20 30.67 41.28 61.95 31.03 40.91 59.01 30.44 39.88 59.35 31.52 41.92 60.05 32.94 41.59 60.50 3 0 10.11-999 ?-999 ?-999 ? CL CL G 605 mGLU^G 13 31.29 41.22 57.74 31.77 42.09 57.61 31.87 40.39 55.49 32.46 41.43 55.19 30.89 40.34 56.66 29.48 40.72 56.18 2 0 10.03-999 ?-999 ?-999 ? CL CL G 605 mGLY.G 14 32.05 39.25 54.83 31.52 38.48 55.18 32.17 38.46 52.60 31.25 39.05 52.04 32.95 39.17 53.69-999.99-999.99-999.99 1 0 12.48-999 ?-999 ?-999 ? CL CL G 605 mASP.G 15 32.53 37.21 52.32 33.32 36.88 52.82 30.51 36.10 52.09 30.51 36.06 53.32 31.79 36.43 51.33 32.53 35.13 50.97 2 0 14.54-999 ?-999 ?-999 ? CL CL G 605 mPRO.G 16 29.40 35.86 51.38 29.52 35.91 50.39 28.25 34.46 53.12 28.73 33.37 52.85 28.13 35.54 52.04 27.24 35.12 50.88 3 0 13.71-999 ?-999 ?-999 ? CL CL G 605 mGLY.G 17 27.80 34.78 54.33 27.44 35.70 54.43 29.25 33.59 55.98 29.60 32.49 56.43 27.86 33.80 55.41-999.99-999.99-999.99 1 0 14.74-999 ?-999 ?-999 ? CL CL G 605 mGLU.G 18 30.06 34.64 55.96 29.63 35.45 55.55 31.49 35.87 57.37 31.34 36.99 56.89 31.42 34.63 56.48 32.40 34.71 55.31 2 0 15.15-999 ?-999 ?-999 ? CL CL G 605 mHIS.G 19 31.71 35.68 58.67 31.85 34.73 58.94 33.00 37.02 60.40 33.01 37.81 61.35 31.72 36.82 59.58 30.52 36.68 60.52 3 0 13.84-999 ?-999 ?-999 ? CL CL G 605 mLEU.G 20 34.07 36.33 60.01 33.90 35.76 59.20 35.28 35.55 61.95 34.77 36.00 62.97 35.37 36.38 60.68 35.78 37.81 61.03 3 0 16.60-999 ?-999 ?-999 ? CL CL G 605 mVAL^G 21 35.78 34.33 61.88 36.17 34.08 60.99 37.16 33.25 63.51 38.08 33.11 62.72 35.75 33.46 63.03 35.10 32.11 62.69 3 0 19.70-999 ?-999 ?-999 ? CL CL G 605 mVAL^G 22 37.33 33.25 64.82 36.49 33.40 65.35 38.57 31.94 66.45 37.66 31.90 67.28 38.63 33.05 65.41 39.15 34.35 66.09 3 0 22.62-999 ?-999 ?-999 ? CL CL G 605 mGLU^G 23 39.51 31.02 66.36 40.16 31.14 65.61 40.63 30.34 68.33 41.83 30.12 68.15 39.58 29.93 67.31 39.98 28.63 66.62 2 0 20.17-999 ?-999 ?-999 ? CL CL B 607 mALA.G 24 40.14 30.99 69.38 39.15 31.13 69.36 40.61 30.67 71.71 39.53 30.87 72.27 40.99 31.46 70.47 40.78 32.95 70.70 2 0 19.73-999 ?-999 ?-999 ? CL CL B 607 mLEU.G 25 41.51 29.77 72.12 42.32 29.73 71.54 40.49 27.66 72.94 39.80 27.10 73.79 41.31 28.92 73.29 40.62 29.73 74.40 3 0 16.35-999 ?-999 ?-999 ? CL CL B 607 mGLY.G 26 40.60 27.22 71.68 41.20 27.76 71.10 38.44 26.35 70.83 37.81 25.61 70.08 39.87 26.05 71.23-999.99-999.99-999.99 1 0 14.86-999 ?-999 ?-999 ? CL CL B 607 mGLU.G 27 37.92 27.47 71.35 38.55 27.97 71.94 36.45 28.72 69.80 37.24 29.65 69.58 36.55 27.90 71.07 36.04 28.76 72.23 2 0 15.81-999 ?-999 ?-999 ? CL CL B 607 mARG^G 28 35.48 28.39 68.96 34.93 27.60 69.24 34.47 30.37 68.11 33.35 30.27 68.61 35.26 29.14 67.73 34.47 28.31 66.71 2 0 18.95-999 ?-999 ?-999 ? CL CL B 607 mLEU^G 29 35.06 31.54 67.89 35.96 31.47 67.47 34.26 33.75 67.07 35.06 33.73 66.13 34.40 32.79 68.23 35.19 33.51 69.32 3 0 21.45-999 ?-999 ?-999 ? CL CL B 607 mSER^G 30 33.24 34.59 67.15 32.64 34.45 67.94 32.77 36.89 66.96 32.83 36.86 68.19 33.04 35.63 66.16 31.87 35.33 65.24 2 0 18.16-999 ?-999 ?-999 ? CL CL G 605 mGLY^G 31 32.46 37.99 66.29 32.42 37.92 65.30 31.05 40.04 66.60 30.64 40.01 65.43 32.22 39.21 67.04-999.99-999.99-999.99 1 0 16.07-999 ?-999 ?-999 ? CL CL G 605 mILE^G 32 30.50 40.78 67.55 30.93 40.67 68.45 29.70 42.98 68.03 30.40 42.99 69.04 29.39 41.68 67.30 28.06 41.09 67.82 3 0 13.49-999 ?-999 ?-999 ? O3 SO4 G 505 mTRP^G 33 29.19 44.09 67.50 28.65 43.94 66.67 28.10 46.13 68.25 27.17 45.91 67.49 29.42 45.39 68.10 30.40 46.18 67.25 3 0 11.36-999 ?-999 ?-999 ? O3 SO4 G 505 mTHR.G 34 28.02 47.01 69.24 28.85 47.13 69.77 26.66 49.09 68.79 25.61 49.73 68.85 26.77 47.73 69.48 26.54 47.88 71.00 2 0 9.81-999 ?-999 ?-999 ? O3 SO4 G 505 mSER~G 35 27.73 49.50 68.12 28.51 48.88 68.17 28.54 50.56 66.09 29.34 49.63 66.01 27.74 50.76 67.38 28.40 51.87 68.21 2 0 7.51-999 ?-999 ?-999 ? O1 SO4 G 505 mARG~G 36 28.33 51.41 65.10 27.65 52.13 65.27 30.53 51.70 63.99 31.43 51.05 63.47 29.08 51.27 63.85 28.45 52.08 62.71 2 0 -5.73-999 ?-999 ?-999 ? O1 SO4 G 505s mGLU~G 37 30.75 52.81 64.69 29.94 53.24 65.07 33.01 52.29 65.56 34.18 52.12 65.19 32.11 53.31 64.86 32.10 54.63 65.65 2 0 8.32-999 ?-999 ?-999 ? O1 SO4 G 505 mLEU~G 38 32.47 51.60 66.56 31.51 51.82 66.75 33.55 49.39 66.40 34.61 48.78 66.54 33.23 50.60 67.29 32.46 50.14 68.53 3 0 10.99-999 ?-999 ?-999 ? O1 SO4 G 505 mALA~G 39 32.64 49.06 65.49 31.82 49.63 65.50 33.87 48.37 63.52 34.76 47.59 63.17 32.86 47.95 64.57 31.55 47.55 63.90 2 0 10.61-999 ?-999 ?-999 ? O1 SO4 G 505 mGLU~G 40 33.74 49.60 63.03 32.97 50.11 63.42 36.04 50.35 62.56 37.03 50.10 61.86 34.63 50.15 62.01 34.10 51.49 61.47 2 0 10.66-999 ?-999 ?-999 ? O1 SO4 G 505 mALA~G 41 36.13 50.79 63.81 35.25 50.98 64.26 38.12 49.60 64.48 39.32 49.50 64.21 37.43 50.97 64.44 37.26 51.51 65.85 2 0 13.48-999 ?-999 ?-999 ? O1 SO4 G 505 mPHE~G 42 37.37 48.55 64.78 36.41 48.75 64.97 38.42 46.79 63.40 39.48 46.17 63.23 37.97 47.21 64.79 36.98 46.15 65.28 3 0 15.27-999 ?-999 ?-999 ? O1 SO4 G 505 mLEU~G 43 37.58 47.11 62.41 36.76 47.60 62.71 39.08 47.54 60.54 39.92 46.99 59.83 37.85 46.78 61.02 36.64 47.14 60.14 3 0 14.17-999 ?-999 ?-999 ? CL CL G 605 mALA~G 44 39.17 48.80 60.93 38.41 49.12 61.50 41.60 48.94 60.94 42.59 49.02 60.22 40.30 49.64 60.55 40.21 51.01 61.23 2 0 16.21-999 ?-999 ?-999 ? O1 SO4 G 505 mHIS~G 45 41.60 48.26 62.08 40.73 48.27 62.58 43.01 46.23 61.85 44.05 45.62 62.04 42.80 47.57 62.51 42.82 47.40 64.03 3 0 19.23-999 ?-999 ?-999 ? O1 SO4 G 505 mHIS.G 46 42.03 45.76 61.08 41.23 46.36 61.00 41.89 44.50 58.92 40.81 44.14 58.46 42.17 44.46 60.42 41.26 43.44 61.10 3 0 18.43-999 ?-999 ?-999 ? CL CL G 605 mPRO.G 47 42.87 44.96 58.13 43.70 45.23 58.62 43.14 43.73 56.06 43.62 42.83 56.76 42.71 45.03 56.68 43.65 46.17 56.28 3 0 18.35-999 ?-999 ?-999 ? CL CL G 605 mHIS.G 48 42.97 43.63 54.75 42.54 44.43 54.33 42.54 41.23 54.28 42.93 40.12 53.93 43.38 42.45 54.00 44.85 42.13 54.30 3 0 19.70-999 ?-999 ?-999 ? CL CL G 605 mLEU.G 49 41.38 41.41 54.91 41.18 42.35 55.17 39.25 40.38 54.33 38.40 39.49 54.34 40.52 40.27 55.17 40.19 40.18 56.67 3 0 17.76-999 ?-999 ?-999 ? CL CL G 605 mGLY.G 50 39.13 41.47 53.58 39.89 42.12 53.66 36.65 41.79 53.47 35.60 41.43 52.94 37.97 41.67 52.73-999.99-999.99-999.99 1 0 15.20-999 ?-999 ?-999 ? CL CL G 605 mMETG 51 36.72 42.32 54.69 37.64 42.57 54.97 34.96 43.92 55.41 35.64 44.86 54.98 35.54 42.51 55.54 35.92 42.28 57.01 2 0 12.30-999 ?-999 ?-999 ? CL CL G 605 mARG^G 52 33.70 44.06 55.81 33.28 43.20 56.11 32.01 45.23 56.96 31.65 44.14 57.38 33.01 45.33 55.82 32.27 45.59 54.49 2 0 8.84-999 ?-999 ?-999 ? CL CL G 605 mVAL^G 53 31.59 46.38 57.48 31.98 47.19 57.05 29.19 46.44 58.08 28.83 47.30 57.28 30.64 46.42 58.58 30.88 47.67 59.45 3 0 6.73-999 ?-999 ?-999 ? CL CL G 605 mSER^G 54 28.38 45.50 58.54 28.82 44.86 59.17 26.12 45.57 59.41 26.50 45.11 60.49 26.98 45.42 58.15 26.67 44.07 57.51 2 0 4.17-999 ?-999 ?-999 ? CL CL G 605 mALA^G 55 24.97 46.20 59.25 24.78 46.50 58.31 22.82 45.53 60.30 22.22 45.35 59.24 24.05 46.43 60.35 23.62 47.90 60.37 2 0 4.66-999 ?-999 ?-999 ? CL CL G 605 mLEU^G 56 22.46 44.97 61.45 23.05 45.21 62.22 20.30 44.85 62.47 20.50 44.95 63.69 21.29 44.10 61.58 21.68 42.78 62.26 3 0 7.63-999 ?-999 ?-999 ? CL CL G 605 mGLU.G 57 19.24 45.39 61.88 19.17 45.23 60.90 17.12 45.31 63.15 16.68 45.45 64.29 18.28 46.15 62.67 17.75 47.34 61.87 2 0 6.79-999 ?-999 ?-999 ? CL CL G 606 mSER~G 58 16.63 44.43 62.29 17.11 44.40 61.41 15.86 42.30 63.34 17.03 41.93 63.40 15.49 43.58 62.62 14.75 43.22 61.33 2 0 3.78-999 ?-999 ?-999 ? CL CL G 606 mARG~G 59 14.86 41.63 63.89 13.96 42.05 63.79 15.41 39.33 63.51 16.24 38.44 63.70 15.10 40.37 64.58 13.87 39.93 65.39 2 0 -4.75-999 ?-999 ?-999 ? CL CL G 606s mALA~G 60 14.73 39.47 62.37 14.10 40.25 62.36 16.34 38.51 60.78 16.85 37.43 60.47 14.89 38.56 61.25 13.98 38.98 60.10 2 0 6.72-999 ?-999 ?-999 ? CL CL G 606 mLEU~G 61 16.99 39.67 60.72 16.45 40.46 60.98 19.32 39.11 61.34 20.14 38.25 61.02 18.39 39.74 60.29 18.81 41.20 60.07 3 0 8.52-999 ?-999 ?-999 ? CL CL G 606 mLYS~G 62 19.19 39.55 62.59 18.49 40.25 62.71 19.86 37.52 63.76 20.83 36.79 63.99 20.01 39.02 63.68 19.60 39.63 65.02 2 0 9.40-999 ?-999 ?-999 ? CL CL G 606 mGLU~G 63 18.63 37.05 63.58 17.94 37.75 63.40 19.13 34.88 62.54 19.78 33.88 62.83 18.36 35.63 63.63 16.87 35.36 63.47 2 0 10.47-999 ?-999 ?-999 ? CL CL G 606 mALA~G 64 19.01 35.36 61.31 18.42 36.17 61.24 21.19 34.71 60.40 21.84 33.69 60.16 19.69 34.75 60.16 19.40 35.53 58.90 2 0 12.60-999 ?-999 ?-999 ? CL CL G 606 mTYR~G 65 21.74 35.83 60.86 21.09 36.58 60.97 23.55 34.88 62.21 24.51 34.14 62.02 23.15 35.94 61.17 23.44 37.34 61.72 3 0 13.34-999 ?-999 ?-999 ? CL CL G 605 mLEU~G 66 22.79 34.82 63.30 22.04 35.48 63.33 22.94 32.41 63.88 23.69 31.54 64.34 23.07 33.86 64.36 22.16 34.10 65.57 3 0 14.97-999 ?-999 ?-999 ? CL CL G 606 mARG~G 67 22.01 32.15 62.97 21.46 32.95 62.70 23.01 30.39 61.55 23.36 29.21 61.45 21.83 30.80 62.43 20.52 30.70 61.64 2 0 15.10-999 ?-999 ?-999 ? O3 SO4 L 508 mALA~G 68 23.63 31.38 60.90 23.23 32.28 61.04 25.93 30.71 60.98 26.67 29.76 60.72 24.79 31.11 60.05 25.17 32.38 59.27 2 0 16.61-999 ?-999 ?-999 ? O3 SO4 L 508 mLEU~G 69 26.08 31.45 62.08 25.43 32.21 62.18 26.96 29.73 63.59 27.91 28.95 63.66 27.13 31.15 63.03 27.11 32.17 64.17 3 0 18.56-999 ?-999 ?-999 ? CL CL G 605 mGLY~G 70 25.73 29.40 63.98 25.04 30.12 63.87 25.83 26.96 63.57 26.41 25.94 63.98 25.47 28.08 64.53-999.99-999.99-999.99 1 0 19.26-999 ?-999 ?-999 ? O3 SO4 L 508 mMETG 71 25.48 27.12 62.30 25.01 27.98 62.09 27.29 25.95 61.15 27.79 24.86 60.87 25.78 26.09 61.32 25.13 26.43 59.97 2 0 18.22-999 ?-999 ?-999 ? O3 SO4 L 508 mLEU~G 72 28.01 27.04 61.35 27.48 27.86 61.58 30.14 26.60 62.53 31.36 26.73 62.68 29.47 27.02 61.22 29.99 28.39 60.76 3 0 21.43-999 ?-999 ?-999 ? O3 SO4 L 508 mGLN.G 73 29.34 26.09 63.45 28.38 26.06 63.17 30.49 26.74 65.55 31.55 26.54 66.15 29.83 25.63 64.75 30.81 24.46 64.59 2 0 19.97-999 ?-999 ?-999 ? CL CL B 607 mVAL.G 74 29.90 27.93 65.53 29.08 27.97 64.96 29.53 29.08 67.54 28.35 29.42 67.45 30.42 29.05 66.31 30.30 30.37 65.54 3 0 20.61-999 ?-999 ?-999 ? CL CL B 607 mGLU.G 75 30.09 28.72 68.68 31.06 28.49 68.63 29.12 29.97 70.67 28.19 30.10 71.47 29.29 28.67 69.90 29.81 27.58 70.85 2 0 18.32-999 ?-999 ?-999 ? CL CL B 607 mALA^G 76 30.00 30.94 70.45 30.71 30.73 69.77 30.38 33.40 70.39 31.21 33.28 69.49 29.88 32.20 71.17 30.63 32.10 72.50 2 0 18.43-999 ?-999 ?-999 ? O1 SO4 A 501 mVAL^G 77 29.86 34.57 70.77 29.18 34.50 71.50 30.76 36.81 71.20 30.22 36.90 72.30 30.24 35.83 70.15 29.05 36.51 69.44 3 0 17.14-999 ?-999 ?-999 ? O1 SO4 A 501 mMETG 78 31.83 37.53 70.86 32.22 37.33 69.97 31.61 39.79 71.43 31.52 40.13 70.25 32.34 38.52 71.78 33.83 38.72 71.59 2 0 15.23-999 ?-999 ?-999 ? O1 SO4 A 501 mVAL^G 79 31.08 40.47 72.43 31.20 40.06 73.34 31.32 42.90 72.40 32.05 42.94 73.38 30.37 41.72 72.19 29.15 41.86 73.12 3 0 13.14-999 ?-999 ?-999 ? O1 SO4 A 501 mASP.G 80 31.30 43.83 71.46 30.66 43.64 70.72 33.59 44.79 71.86 34.06 45.26 72.89 32.13 45.03 71.51 31.55 46.04 72.49 2 0 14.13-999 ?-999 ?-999 ? O1 SO4 A 501 mTYR.G 81 34.31 44.08 71.00 33.81 43.77 70.20 36.56 45.02 70.95 36.44 45.61 69.88 35.71 43.80 71.26 36.17 42.62 70.40 3 0 15.92-999 ?-999 ?-999 ? O4 SO4 A 501 mARG.G 82 37.43 45.38 71.89 37.40 44.79 72.70 39.56 46.31 72.67 39.42 46.18 73.88 38.34 46.52 71.76 37.63 47.82 72.17 2 0 16.89-999 ?-999 ?-999 ? O4 SO4 A 501 mPRO.G 83 40.77 46.29 72.08 40.73 46.43 71.09 42.03 46.57 74.26 41.92 45.76 75.18 42.03 46.09 72.81 43.03 46.85 71.95 3 0 18.57-999 ?-999 ?-999 ? O4 SO4 A 501 mGLY.G 84 42.15 47.88 74.46 42.21 48.43 73.62 40.81 48.58 76.43 40.18 49.64 76.32 42.17 48.42 75.80-999.99-999.99-999.99 1 0 17.12-999 ?-999 ?-999 ? O4 SO4 A 501 mTHR.G 85 40.34 47.53 77.10 40.96 46.74 77.11 39.00 46.67 79.01 40.02 46.10 79.42 39.04 47.55 77.76 37.93 47.07 76.80 2 0 13.33-999 ?-999 ?-999 ? O4 SO4 A 501 mHIS.G 86 37.82 46.56 79.61 37.09 47.08 79.15 37.46 44.30 80.44 37.02 43.49 81.26 37.62 45.77 80.81 36.37 46.25 81.56 3 0 10.36-999 ?-999 ?-999 ? O4 SO4 A 501 mARG.G 87 37.80 43.97 79.19 38.13 44.75 78.66 36.32 42.37 78.06 35.35 42.17 78.80 37.71 42.61 78.64 38.03 41.58 79.73 2 0 11.80-999 ?-999 ?-999 ? O4 SO4 A 501 mALA.G 88 36.22 42.39 76.73 37.10 42.54 76.27 34.06 41.11 76.61 34.53 40.07 77.07 34.96 42.19 76.01 35.24 41.89 74.54 2 0 11.80-999 ?-999 ?-999 ? O4 SO4 A 501 mGLN^G 89 32.76 41.36 76.58 32.52 42.24 76.17 31.41 39.38 76.07 31.14 39.72 74.92 31.78 40.43 77.13 30.54 41.20 77.58 2 0 10.02-999 ?-999 ?-999 ? O1 SO4 A 501 mVAL^G 90 31.42 38.12 76.47 31.66 37.99 77.43 29.65 36.57 75.74 29.12 36.57 76.85 31.09 37.03 75.56 32.04 35.82 75.77 3 0 12.57-999 ?-999 ?-999 ? O1 SO4 A 501 mALA^G 91 29.03 36.17 74.64 29.58 36.23 73.81 27.54 34.44 73.81 28.08 34.38 72.71 27.65 35.70 74.66 26.71 36.78 74.12 2 0 13.20-999 ?-999 ?-999 ? O1 SO4 A 501 mARG^G 92 26.84 33.44 74.33 26.47 33.65 75.24 25.67 32.31 72.49 24.61 32.92 72.62 26.65 32.16 73.66 26.13 31.15 74.68 2 0 16.37-999 ?-999 ?-999 ? O1 SO4 A 501 mVAL~G 93 26.01 31.75 71.34 26.89 31.27 71.36 23.78 31.24 70.39 22.76 31.87 70.13 25.16 31.86 70.16 25.86 31.22 68.92 3 0 18.87-999 ?-999 ?-999 ? CL CL G 606 mLYS~G 94 23.76 30.01 70.90 24.66 29.61 71.07 21.59 30.17 72.06 20.36 30.14 71.91 22.50 29.32 71.18 22.75 27.98 71.88 2 0 19.35-999 ?-999 ?-999 ? CL CL G 606 mASP~G 95 22.18 30.93 72.97 23.18 30.86 72.99 20.85 33.01 73.13 19.66 33.31 73.25 21.41 31.79 73.86 22.25 32.26 75.05 2 0 17.18-999 ?-999 ?-999 ? O1 SO4 A 501 mLEU~G 96 21.70 33.70 72.38 22.64 33.35 72.38 20.24 34.44 70.60 19.31 35.19 70.28 21.26 34.88 71.64 22.44 35.54 70.93 3 0 15.00-999 ?-999 ?-999 ? CL CL G 606 mLEU~G 97 20.43 33.24 70.09 21.22 32.75 70.46 18.15 32.48 69.63 17.16 32.76 68.95 19.55 32.69 69.07 20.14 31.37 68.54 3 0 14.44-999 ?-999 ?-999 ? CL CL G 606 mGLU~G 98 18.06 32.02 70.88 18.94 31.84 71.32 16.09 33.11 71.88 14.87 33.24 71.76 16.76 31.80 71.51 16.92 30.95 72.77 2 0 15.02-999 ?-999 ?-999 ? CL CL G 606 mGLU~G 99 16.87 34.09 72.32 17.84 33.86 72.36 15.70 36.12 71.51 14.61 36.68 71.61 16.31 35.38 72.70 17.38 36.27 73.34 2 0 12.90-999 ?-999 ?-999 ? CL CL G 606 mVAL~G 100 16.41 36.12 70.38 17.26 35.60 70.43 14.94 36.01 68.35 14.38 36.52 67.38 15.93 36.82 69.19 17.13 37.25 68.30 3 0 9.61-999 ?-999 ?-999 ? CL CL G 606 mARG~G 101 14.71 34.76 68.72 15.22 34.46 69.53 12.41 33.87 68.66 11.42 34.25 68.00 13.78 33.91 67.98 14.35 32.50 67.83 2 0 10.91-999 ?-999 ?-999 ? CL CL G 606 mLEU.H 5 62.07 34.18 55.51 62.62 34.85 55.02 62.06 31.92 56.51 61.53 30.84 56.74 61.23 33.17 56.24 60.00 32.81 55.40 3 0 39.54-999 ?-999 ?-999 ? CL CL G 605 mSER.H 6 63.37 32.08 56.48 63.68 33.02 56.29 64.86 30.99 58.12 65.53 30.04 58.53 64.27 30.96 56.72 65.38 30.95 55.66 2 0 40.45-999 ?-999 ?-999 ? CL CL B 607 mGLY.H 7 64.61 32.07 58.84 64.07 32.77 58.39 64.09 31.71 61.21 63.18 30.95 60.86 65.12 32.19 60.20-999.99-999.99-999.99 1 0 39.59-999 ?-999 ?-999 ? CL CL B 607 mTHR.H 8 64.21 32.15 62.45 64.99 32.76 62.60 61.86 32.23 63.17 61.67 33.37 62.74 63.27 31.75 63.49 63.67 32.31 64.88 2 0 36.37-999 ?-999 ?-999 ? CL CL B 607 mTRP^H 9 60.88 31.36 63.38 61.19 30.46 63.70 58.86 32.03 64.50 59.23 31.45 65.52 59.48 31.69 63.15 58.70 30.52 62.56 3 0 33.74-999 ?-999 ?-999 ? CL CL B 607 mTYR^H 10 57.92 32.96 64.49 57.71 33.34 63.59 55.78 33.15 65.56 55.20 33.55 64.55 57.27 33.38 65.72 57.59 34.85 66.00 3 0 31.79-999 ?-999 ?-999 ? CL CL B 607 mVAL^H 11 55.17 32.50 66.55 55.77 32.24 67.31 53.04 32.49 67.83 53.69 32.69 68.86 53.74 32.22 66.51 53.49 30.74 66.13 3 0 28.43-999 ?-999 ?-999 ? CL CL B 607 mLEU^H 12 51.72 32.50 67.78 51.34 32.33 66.87 50.29 31.41 69.39 49.97 30.56 68.56 50.90 32.73 68.96 49.78 33.73 68.66 3 0 25.82-999 ?-999 ?-999 ? CL CL B 607 mGLU^H 13 50.14 31.22 70.70 50.47 31.98 71.26 49.31 30.16 72.72 50.12 30.75 73.43 49.55 30.00 71.23 50.46 28.80 70.98 2 0 22.19-999 ?-999 ?-999 ? CL CL B 607 mGLY.H 14 48.19 29.62 73.18 47.61 29.16 72.50 48.29 28.45 75.30 49.25 27.81 74.89 47.85 29.70 74.59-999.99-999.99-999.99 1 0 19.64-999 ?-999 ?-999 ? CL CL B 607 mASP.H 15 47.58 28.09 76.37 46.83 28.71 76.60 48.22 25.75 76.19 47.63 25.64 75.11 47.90 26.89 77.14 46.73 26.52 78.05 2 0 17.02-999 ?-999 ?-999 ? CL CL B 607 mPRO.H 16 49.16 24.87 76.58 49.53 25.10 77.48 48.71 23.15 74.73 47.71 22.49 75.02 49.63 23.70 75.82 49.90 22.69 76.92 3 0 16.86-999 ?-999 ?-999 ? CL CL B 607 mGLY.H 17 49.05 23.42 73.47 49.86 24.01 73.37 47.38 23.80 71.54 46.98 23.41 70.44 48.28 22.90 72.37-999.99-999.99-999.99 1 0 16.84-999 ?-999 ?-999 ? CL CL B 607 mGLU.H 18 47.06 24.99 72.02 47.46 25.23 72.91 46.88 26.99 70.52 47.56 27.81 71.14 46.18 25.86 71.25 45.07 26.41 72.14 2 0 17.55-999 ?-999 ?-999 ? CL CL B 607 mHIS.H 19 46.72 27.02 69.20 46.16 26.27 68.84 46.24 29.05 67.96 45.12 29.01 68.46 47.32 28.06 68.37 47.94 27.45 67.12 3 0 21.15-999 ?-999 ?-999 ? CL CL B 607 mLEU.H 20 46.59 29.94 67.04 47.53 29.88 66.72 45.18 30.53 65.16 46.01 30.29 64.29 45.62 30.91 66.57 46.22 32.31 66.55 3 0 23.21-999 ?-999 ?-999 ? CL CL B 607 mVAL^H 21 43.88 30.46 64.96 43.32 30.64 65.77 42.20 31.14 63.41 41.35 31.34 64.28 43.32 30.15 63.65 42.72 28.73 63.60 3 0 23.84-999 ?-999 ?-999 ? CL CL B 607 mVAL^H 22 42.21 31.75 62.24 42.96 31.49 61.64 40.57 32.30 60.55 41.22 31.67 59.72 41.19 32.72 61.88 41.80 34.14 61.72 3 0 23.37-999 ?-999 ?-999 ? CL CL G 605 mGLU^H 23 39.30 32.65 60.36 38.87 33.15 61.11 38.29 33.52 58.29 37.30 34.21 58.52 38.63 32.30 59.13 37.38 31.46 59.43 2 0 21.37-999 ?-999 ?-999 ? CL CL G 605 mALA^H 24 39.16 33.76 57.32 39.91 33.11 57.27 39.58 34.50 55.05 40.33 33.53 54.92 39.02 34.89 56.42 39.77 36.09 56.98 2 0 19.57-999 ?-999 ?-999 ? CL CL G 605 mLEU.H 25 39.21 35.26 54.03 38.58 36.00 54.27 39.37 33.59 52.23 40.12 32.97 51.47 39.71 35.01 52.69 41.22 35.26 52.65 3 0 20.29-999 ?-999 ?-999 ? CL CL G 605 mGLY.H 26 38.23 33.09 52.69 37.72 33.70 53.30 38.58 30.59 52.86 38.61 29.54 52.22 37.77 31.76 52.33-999.99-999.99-999.99 1 0 21.35-999 ?-999 ?-999 ? CL CL G 605 mGLU^H 27 39.24 30.74 54.01 39.13 31.64 54.44 40.34 29.71 56.05 39.97 30.65 56.75 40.03 29.64 54.56 41.38 29.55 53.82 2 0 24.13-999 ?-999 ?-999 ? CL CL G 605 mARG^H 28 41.02 28.67 56.52 41.22 27.97 55.83 42.91 28.99 57.84 43.74 28.30 57.26 41.45 28.57 57.90 41.34 27.14 58.40 2 0 25.88-999 ?-999 ?-999 ? CL CL G 605 mLEU^H 29 43.21 30.14 58.44 42.43 30.59 58.89 45.21 30.70 59.80 44.54 30.79 60.82 44.56 30.67 58.44 44.56 32.10 57.90 3 0 26.62-999 ?-999 ?-999 ? CL CL G 605 mSER^H 30 46.53 30.64 59.79 46.93 30.52 58.88 48.31 31.84 60.70 48.34 32.37 59.58 47.31 30.73 61.00 48.04 29.43 61.31 2 0 27.58-999 ?-999 ?-999 ? CL CL B 607 mGLY^H 31 49.14 32.19 61.67 49.05 31.69 62.53 51.50 33.02 61.87 51.75 32.51 62.96 50.08 33.25 61.41-999.99-999.99-999.99 1 0 29.97-999 ?-999 ?-999 ? CL CL G 605 mILE^H 32 52.44 33.40 60.99 52.07 33.76 60.14 54.49 34.66 61.08 54.32 35.29 60.03 53.86 33.29 61.28 54.57 32.29 60.35 3 0 32.06-999 ?-999 ?-999 ? CL CL B 607 mTRP.H 33 55.22 35.12 62.08 55.26 34.51 62.88 57.42 36.11 61.97 57.88 35.11 62.51 55.91 36.40 62.02 55.55 37.25 63.24 3 0 33.94-999 ?-999 ?-999 ? CL CL G 605 mTHR.H 34 58.18 36.99 61.31 57.69 37.76 60.92 60.42 37.44 62.33 61.65 37.33 62.38 59.63 36.78 61.20 60.16 37.32 59.85 2 0 37.14-999 ?-999 ?-999 ? CL CL G 605 mSER~H 35 59.72 38.12 63.22 58.73 38.14 63.07 59.52 38.66 65.56 58.30 38.58 65.45 60.39 38.79 64.33 60.59 40.27 64.02 2 0 37.69-999 ?-999 ?-999 ? CL CL B 607 mARG~H 36 60.14 38.64 66.73 61.13 38.68 66.69 58.64 39.90 68.13 57.50 39.95 68.58 59.36 38.57 67.96 60.27 38.32 69.16 2 0 35.41-999 ?-999 ?-999 ? CL CL B 607 mGLU~H 37 59.32 40.99 67.76 60.24 40.80 67.41 57.48 42.41 67.03 56.46 42.94 67.48 58.74 42.32 67.88 59.76 43.40 67.44 2 0 35.19-999 ?-999 ?-999 ? O4 SO4 A 501 mLEU~H 38 57.54 41.89 65.80 58.42 41.48 65.56 55.18 41.15 65.46 54.05 41.63 65.39 56.38 41.94 64.92 56.75 41.43 63.52 3 0 33.53-999 ?-999 ?-999 ? CL CL G 605 mALA~H 39 55.44 39.97 65.99 56.41 39.72 65.98 53.82 39.69 67.84 52.61 39.64 68.07 54.39 39.12 66.54 54.93 37.71 66.77 2 0 32.70-999 ?-999 ?-999 ? O4 SO4 A 501 mGLU~H 40 54.70 40.22 68.68 55.65 40.17 68.38 53.49 42.09 69.67 52.62 42.46 70.44 54.27 40.82 69.94 55.48 41.12 70.83 2 0 30.49-999 ?-999 ?-999 ? O4 SO4 A 501 mALA~H 41 53.80 42.76 68.56 54.54 42.36 68.03 51.64 43.56 67.87 50.68 44.23 68.25 53.08 43.97 68.18 53.74 44.62 66.96 2 0 30.14-999 ?-999 ?-999 ? O4 SO4 A 501 mPHE~H 42 51.50 42.43 67.18 52.36 41.98 66.93 49.44 41.47 68.09 48.27 41.79 68.28 50.18 41.91 66.83 50.31 40.73 65.89 3 0 28.41-999 ?-999 ?-999 ? CL CL G 605 mLEU~H 43 50.13 40.72 68.95 51.06 40.53 68.67 49.10 41.40 71.10 48.07 41.31 71.77 49.53 40.24 70.19 50.51 39.34 70.93 3 0 26.51-999 ?-999 ?-999 ? O4 SO4 A 501 mALA~H 44 49.89 42.47 71.12 50.70 42.40 70.54 48.25 44.24 71.45 47.54 44.89 72.21 49.57 43.64 71.93 50.68 44.68 71.82 2 0 25.16-999 ?-999 ?-999 ? O4 SO4 A 501 mHIS~H 45 47.95 44.01 70.17 48.64 43.47 69.69 45.55 43.55 69.74 44.40 43.94 69.59 46.72 44.50 69.54 46.95 44.70 68.04 3 0 24.25-999 ?-999 ?-999 ? O4 SO4 A 501 mHIS~H 46 45.85 42.30 70.08 46.83 42.11 70.16 44.86 40.72 71.70 45.35 39.60 71.89 44.80 41.32 70.31 44.89 40.20 69.28 3 0 22.62-999 ?-999 ?-999 ? O4 SO4 A 501 mPRO.H 47 44.38 41.47 72.70 44.02 42.36 72.41 43.16 40.12 74.37 42.21 40.08 73.59 44.37 40.99 74.08 44.33 42.29 74.90 3 0 20.03-999 ?-999 ?-999 ? O4 SO4 A 501 mHIS.H 48 43.21 39.41 75.50 44.07 39.53 75.99 41.82 37.29 75.18 40.69 36.80 75.19 42.12 38.55 75.97 40.85 39.39 76.15 3 0 17.94-999 ?-999 ?-999 ? O4 SO4 A 501 mLEU.H 49 42.82 36.77 74.49 43.68 37.28 74.55 43.55 34.47 74.34 43.71 33.38 73.79 42.65 35.54 73.72 43.04 35.75 72.25 3 0 20.80-999 ?-999 ?-999 ? O4 SO4 A 501 mGLY.H 50 44.12 34.80 75.49 43.90 35.72 75.83 46.10 33.37 75.29 46.42 32.19 75.31 44.99 33.88 76.19-999.99-999.99-999.99 1 0 21.04-999 ?-999 ?-999 ? CL CL B 607 mMETH 51 46.68 34.27 74.51 46.32 35.20 74.61 49.11 34.42 74.09 49.19 35.34 74.90 47.76 33.92 73.60 47.47 34.50 72.21 2 0 23.11-999 ?-999 ?-999 ? CL CL B 607 mARG^H 52 50.17 33.80 73.60 49.96 33.05 72.97 52.40 33.91 72.74 52.06 33.06 71.93 51.53 34.19 73.96 52.02 33.39 75.17 2 0 25.37-999 ?-999 ?-999 ? CL CL B 607 mVAL^H 53 53.50 34.64 72.60 53.66 35.31 73.33 55.44 33.36 71.72 56.06 33.31 72.79 54.39 34.45 71.46 55.11 35.77 71.10 3 0 28.16-999 ?-999 ?-999 ? CL CL B 607 mSER^H 54 55.63 32.48 70.75 55.07 32.62 69.94 57.63 31.46 69.77 57.32 31.91 68.67 56.60 31.40 70.89 55.89 30.04 70.85 2 0 28.02-999 ?-999 ?-999 ? CL CL B 607 mALA^H 55 58.84 31.00 70.05 58.95 30.65 70.99 60.22 29.61 68.53 60.51 28.69 69.29 59.92 31.00 69.07 61.18 31.61 69.68 2 0 31.02-999 ?-999 ?-999 ? CL CL B 607 mLEU^H 56 60.14 29.46 67.21 59.87 30.29 66.73 61.78 28.35 65.89 61.88 28.58 64.68 60.41 28.19 66.55 59.33 27.91 65.50 3 0 31.20-999 ?-999 ?-999 ? CL CL B 607 mGLU.H 57 62.82 28.20 66.69 62.58 27.97 67.63 64.93 27.11 65.79 66.13 27.15 65.54 64.20 28.38 66.23 65.00 29.05 67.35 2 0 34.47-999 ?-999 ?-999 ? CL CL B 607 mSER~H 58 64.21 26.00 65.69 63.24 26.10 65.91 64.01 23.94 64.32 62.80 24.12 64.24 64.85 24.75 65.30 65.15 23.92 66.54 2 0 34.27-999 ?-999 ?-999 ? CL CL B 607 mARG~H 59 64.67 23.05 63.60 65.66 23.04 63.77 62.88 21.46 63.34 61.78 21.29 62.81 64.01 22.19 62.63 65.00 21.15 62.09 2 0 34.30-999 ?-999 ?-999 ? CL CL B 607 mALA~H 60 63.18 21.02 64.56 64.11 21.24 64.86 60.91 21.04 65.58 59.87 20.60 65.09 62.23 20.29 65.38 62.86 19.98 66.74 2 0 31.06-999 ?-999 ?-999 ? CL CL B 607 mLEU~H 61 60.97 22.16 66.29 61.89 22.40 66.61 59.02 23.40 65.32 57.78 23.39 65.31 59.79 22.97 66.57 60.18 24.20 67.39 3 0 28.95-999 ?-999 ?-999 ? CL CL B 607 mLYS~H 62 59.73 23.76 64.25 60.73 23.72 64.38 58.20 23.09 62.44 57.03 23.33 62.12 59.08 24.19 63.02 60.12 24.60 61.97 2 0 30.65-999 ?-999 ?-999 ? CL CL B 607 mGLU~H 63 58.75 21.89 62.31 59.70 21.83 62.60 56.84 20.42 62.71 55.76 20.03 62.27 57.99 20.76 61.77 58.91 19.56 61.58 2 0 29.81-999 ?-999 ?-999 ? CL CL B 607 mALA~H 64 57.08 20.55 64.01 58.00 20.86 64.24 54.94 21.30 64.90 53.80 21.04 65.31 56.06 20.27 65.01 56.66 20.32 66.41 2 0 26.22-999 ?-999 ?-999 ? CL CL B 607 mTYR~H 65 55.26 22.46 64.34 56.22 22.54 64.07 53.40 23.21 62.94 52.18 23.29 63.00 54.27 23.52 64.16 54.96 24.88 63.98 3 0 26.21-999 ?-999 ?-999 ? CL CL B 607 mLEU~H 66 54.06 22.87 61.83 55.05 22.86 61.92 52.56 21.25 60.75 51.50 21.08 60.13 53.35 22.55 60.60 54.35 22.44 59.44 3 0 27.78-999 ?-999 ?-999 ? CL CL B 607 mARG~H 67 53.06 20.33 61.56 53.93 20.58 61.99 51.21 19.34 62.75 50.24 18.59 62.82 52.37 19.07 61.80 53.32 18.03 62.41 2 0 25.58-999 ?-999 ?-999 ? CL CL B 607 mALA~H 68 51.32 20.44 63.49 52.17 20.95 63.36 49.19 21.55 63.61 48.00 21.40 63.89 50.27 20.84 64.42 50.83 21.76 65.48 2 0 22.61-999 ?-999 ?-999 ? CL CL B 607 mLEU~H 69 49.60 22.32 62.60 50.59 22.38 62.48 47.92 21.97 60.94 46.89 22.23 60.33 48.63 23.02 61.77 49.30 24.05 60.85 3 0 24.27-999 ?-999 ?-999 ? CL CL B 607 mGLY~H 70 48.49 20.77 60.92 49.35 20.69 61.43 46.65 19.22 60.95 45.57 19.05 60.39 47.88 19.68 60.19-999.99-999.99-999.99 1 0 24.39-999 ?-999 ?-999 ? CL CL B 607 mMETH 71 46.83 19.03 62.26 47.76 19.21 62.58 44.62 19.63 63.21 43.49 19.31 63.60 45.74 18.59 63.13 46.30 18.29 64.52 2 0 20.65-999 ?-999 ?-999 ? CL CL B 607 mLEU~H 72 44.92 20.88 62.84 45.87 20.99 62.53 43.27 22.27 61.56 42.45 23.19 61.47 43.94 21.96 62.89 44.58 23.24 63.44 3 0 20.82-999 ?-999 ?-999 ? CL CL B 607 mGLN.H 73 43.61 21.53 60.52 44.29 20.82 60.72 43.44 23.11 58.63 42.72 23.70 57.82 43.02 21.75 59.20 41.49 21.70 59.28 2 0 23.75-999 ?-999 ?-999 ? CL CL B 607 mVAL.H 74 44.59 23.61 59.06 45.07 23.04 59.73 45.88 24.60 57.31 46.87 23.88 57.35 45.08 24.89 58.58 46.00 25.58 59.61 3 0 25.96-999 ?-999 ?-999 ? CL CL B 607 mGLU.H 75 45.44 25.17 56.20 44.62 25.73 56.32 46.98 26.13 54.48 47.64 26.07 53.44 46.10 24.96 54.91 45.05 24.68 53.83 2 0 29.54-999 ?-999 ?-999 ? CL CL B 607 mALA^H 76 46.99 27.20 55.26 46.42 27.14 56.08 48.04 29.29 56.11 47.35 29.22 57.12 47.80 28.37 54.91 47.11 29.14 53.79 2 0 30.49-999 ?-999 ?-999 ? CL CL G 605 mVAL^H 77 49.04 30.16 55.97 49.53 30.11 55.10 49.68 32.46 56.46 50.19 32.57 55.35 49.36 31.10 57.04 50.59 30.65 57.85 3 0 30.06-999 ?-999 ?-999 ? CL CL G 605 mMETH 78 49.36 33.50 57.22 48.91 33.28 58.08 51.05 35.16 57.38 51.30 34.92 58.56 49.67 34.86 56.80 48.63 35.85 57.33 2 0 28.36-999 ?-999 ?-999 ? CL CL G 605 mVAL^H 79 51.95 35.65 56.54 51.62 35.78 55.60 53.43 37.43 57.34 53.17 38.31 56.52 53.30 35.96 56.97 54.33 35.62 55.88 3 0 31.16-999 ?-999 ?-999 ? CL CL G 605 mASP.H 80 53.83 37.68 58.58 54.00 36.86 59.13 52.77 39.90 58.92 52.85 41.01 58.39 54.00 39.03 59.10 55.21 39.72 58.44 2 0 30.90-999 ?-999 ?-999 ? CL CL G 605 mTYR.H 81 51.62 39.41 59.36 51.68 38.49 59.76 50.51 41.46 60.07 51.10 41.47 61.15 50.40 40.18 59.25 49.19 39.38 59.74 3 0 27.15-999 ?-999 ?-999 ? CL CL G 605 mARG.H 82 49.92 42.53 59.54 49.49 42.34 58.66 49.27 44.83 59.22 49.27 44.63 58.00 49.91 43.83 60.18 51.34 44.28 60.49 2 0 25.96-999 ?-999 ?-999 ? CL CL G 605 mPRO.H 83 48.67 45.90 59.76 48.68 45.96 60.76 49.14 47.54 58.02 50.21 47.88 58.53 48.05 46.89 58.87 47.40 47.87 59.85 3 0 23.61-999 ?-999 ?-999 ? CL CL G 605 mGLY.H 84 48.88 47.68 56.73 47.98 47.34 56.43 49.34 48.34 54.42 48.39 47.63 54.07 49.85 48.28 55.84-999.99-999.99-999.99 1 0 25.21-999 ?-999 ?-999 ? CL CL G 605 mTHR.H 85 49.94 49.19 53.60 50.68 49.71 54.03 50.17 48.18 51.42 50.17 48.17 50.19 49.55 49.34 52.20 50.07 50.67 51.61 2 0 25.23-999 ?-999 ?-999 ? CL CL G 605 mHIS.H 86 50.69 47.22 52.17 50.59 47.37 53.15 50.35 44.90 51.49 49.74 44.50 52.49 51.35 46.05 51.61 52.51 45.62 52.53 3 0 27.16-999 ?-999 ?-999 ? CL CL G 605 mARG.H 87 50.17 44.37 50.29 50.72 44.79 49.57 49.51 42.16 51.08 50.64 41.99 51.54 49.24 43.27 50.07 49.40 42.72 48.64 2 0 25.79-999 ?-999 ?-999 ? CL CL G 605 mALA.H 88 48.47 41.41 51.44 47.61 41.65 51.00 49.54 39.24 51.87 49.51 38.90 50.68 48.61 40.32 52.40 47.25 39.72 52.72 2 0 25.49-999 ?-999 ?-999 ? CL CL G 605 mGLN.H 89 50.38 38.71 52.75 50.29 39.08 53.67 50.87 36.36 52.96 50.89 36.18 54.18 51.33 37.68 52.37 52.72 38.06 52.89 2 0 28.91-999 ?-999 ?-999 ? CL CL G 605 mVAL^H 90 50.45 35.44 52.10 50.48 35.72 51.14 50.83 33.02 51.99 51.23 33.05 50.83 49.99 34.15 52.56 48.51 33.92 52.18 3 0 29.18-999 ?-999 ?-999 ? CL CL G 605 mALA^H 91 51.10 32.02 52.83 50.71 32.14 53.74 51.14 29.58 52.74 50.55 29.45 53.81 51.90 30.87 52.43 53.23 30.88 53.18 2 0 32.49-999 ?-999 ?-999 ? CL CL G 605 mARG^H 92 51.16 28.64 51.80 51.67 28.90 50.98 51.35 26.48 52.88 52.55 26.35 52.67 50.49 27.36 51.97 50.31 26.68 50.62 2 0 33.43-999 ?-999 ?-999 ? CL CL G 605 mVAL~H 93 50.73 25.86 53.88 49.74 26.04 53.93 52.28 23.95 54.08 53.31 23.49 54.58 51.46 25.00 54.81 50.49 24.29 55.80 3 0 31.91-999 ?-999 ?-999 ? CL CL B 607 mLYS~H 94 51.81 23.58 52.89 50.97 24.04 52.62 53.86 23.12 51.63 54.88 22.46 51.78 52.49 22.58 52.06 51.64 22.26 50.82 2 0 34.11-999 ?-999 ?-999 ? CL CL B 607 mASP~H 95 53.85 24.34 51.10 52.94 24.76 51.04 56.05 25.22 51.79 57.26 25.33 51.58 55.07 25.01 50.64 54.72 26.36 50.01 2 0 37.15-999 ?-999 ?-999 ? CL CL B 607 mLEU~H 96 55.53 25.27 53.01 54.53 25.17 53.04 56.94 24.15 54.68 58.14 24.04 54.91 56.36 25.47 54.19 55.54 26.11 55.32 3 0 35.18-999 ?-999 ?-999 ? CL CL B 607 mLEU~H 97 56.07 23.15 54.83 55.13 23.39 54.60 57.74 21.35 54.58 58.62 20.75 55.20 56.48 21.83 55.29 55.35 20.83 55.08 3 0 33.57-999 ?-999 ?-999 ? CL CL B 607 mGLU~H 98 57.84 21.62 53.28 57.06 22.12 52.90 60.13 22.25 52.56 61.31 21.90 52.51 59.01 21.21 52.52 58.62 20.92 51.06 2 0 37.16-999 ?-999 ?-999 ? CL CL B 607 mGLU~H 99 59.77 23.52 52.65 58.78 23.67 52.67 61.55 24.47 54.01 62.55 25.16 54.21 60.76 24.59 52.70 60.07 25.96 52.64 2 0 38.78-999 ?-999 ?-999 ? CL CL B 607 mVAL~H 100 61.10 23.57 54.88 60.28 23.08 54.58 62.53 22.03 56.18 63.27 21.74 57.12 61.75 23.34 56.17 60.71 23.31 57.33 3 0 36.73-999 ?-999 ?-999 ? CL CL B 607 mARG.H 101 62.38 21.24 55.12 61.75 21.60 54.42 64.35 20.06 54.18 64.61 21.14 53.59 63.07 19.97 55.01 62.14 18.91 54.40 2 0 37.92-999 ?-999 ?-999 ? CL CL B 607 mPRO.I 3 53.83 -11.38 53.92 54.50 -11.74 53.26 51.41 -11.16 54.42 50.79 -10.35 53.72 52.84 -10.84 54.89 53.06 -9.34 54.96 3 0 18.61-999 ?-999 ?-999 ? O3 SO4 I 504 mASP.I 4 50.91 -12.33 54.81 51.53 -12.86 55.38 48.46 -12.20 55.33 48.34 -12.57 56.49 49.57 -12.77 54.42 49.50 -14.31 54.45 2 0 16.36-999 ?-999 ?-999 ? O4 SO4 I 504 mLEU.I 5 47.65 -11.32 54.77 47.84 -11.13 53.80 45.20 -11.15 55.05 44.23 -10.41 55.16 46.58 -10.71 55.53 46.71 -9.19 55.44 3 0 14.27-999 ?-999 ?-999 ? O4 SO4 I 504 mSER.I 6 45.11 -12.37 54.53 45.97 -12.88 54.52 43.05 -13.59 55.12 41.86 -13.86 54.96 43.84 -12.88 54.03 44.08 -13.85 52.85 2 0 13.55-999 ?-999 ?-999 ? O4 SO4 I 504 mGLY.I 7 43.72 -13.91 56.21 44.69 -13.67 56.22 42.38 -13.52 58.19 42.21 -12.38 57.77 43.03 -14.57 57.31-999.99-999.99-999.99 1 0 9.98-999 ?-999 ?-999 ? O4 SO4 I 504 mTHR.I 8 42.03 -13.89 59.41 42.23 -14.85 59.63 42.37 -11.89 60.85 43.54 -12.15 61.03 41.40 -12.97 60.34 40.83 -13.73 61.54 2 0 7.09-999 ?-999 ?-999 ? O4 SO4 I 504 mTRP^I 9 41.86 -10.68 61.04 40.89 -10.60 60.80 42.37 -9.41 63.04 41.21 -9.33 63.44 42.67 -9.57 61.55 42.33 -8.26 60.85 3 0 8.83-999 ?-999 ?-999 ? O4 SO4 I 504 mTYR^I 10 43.41 -9.38 63.86 44.30 -9.46 63.40 43.78 -7.84 65.68 44.95 -7.52 65.44 43.25 -9.23 65.29 43.98 -10.37 65.99 3 0 -8.16-999 ?-999 ?-999 ? O2 SO4 I 504s mVAL^I 11 42.90 -7.03 66.26 42.00 -7.42 66.42 43.00 -5.31 68.06 42.35 -6.06 68.79 43.26 -5.66 66.61 42.50 -4.63 65.71 3 0 9.16-999 ?-999 ?-999 ? CL CL I 604 mLEU^I 12 43.53 -4.18 68.48 44.05 -3.67 67.79 42.17 -2.79 69.97 41.98 -1.89 69.15 43.35 -3.73 69.85 44.63 -3.07 70.36 3 0 9.97-999 ?-999 ?-999 ? CL CL I 604 mGLU^I 13 41.38 -2.99 71.00 41.64 -3.75 71.60 40.02 -1.96 72.70 40.30 -2.86 73.48 40.22 -2.15 71.21 38.99 -2.84 70.60 2 0 9.54-999 ?-999 ?-999 ? CL CL I 604 mGLY.I 14 39.59 -0.77 73.10 39.49 -0.08 72.38 37.79 -0.71 74.44 37.32 -1.76 74.01 39.29 -0.53 74.50-999.99-999.99-999.99 1 0 11.66-999 ?-999 ?-999 ? CL CL I 604 mASP.I 15 37.04 0.30 74.83 37.54 1.10 75.19 35.36 0.18 73.22 36.29 0.40 72.44 35.60 0.22 74.73 34.93 1.45 75.33 2 0 12.03-999 ?-999 ?-999 ? CL CL I 604 mPRO.I 16 34.13 -0.12 72.79 33.45 -0.29 73.49 34.32 1.11 70.62 34.05 2.23 71.07 33.88 -0.16 71.35 32.38 -0.39 71.27 3 0 10.87-999 ?-999 ?-999 ? CL CL I 604 mGLY.I 17 35.02 0.92 69.50 35.20 -0.04 69.27 36.71 2.76 69.16 37.21 3.65 68.47 35.47 2.04 68.69-999.99-999.99-999.99 1 0 12.73-999 ?-999 ?-999 ? CL CL I 604 mGLU.I 18 37.23 2.39 70.32 36.74 1.66 70.80 39.65 2.25 70.36 39.73 1.04 70.58 38.44 3.04 70.83 38.41 3.10 72.35 2 0 13.92-999 ?-999 ?-999 ? CL CL I 604 mHIS.I 19 40.60 2.93 69.74 40.42 3.92 69.65 43.10 2.75 69.79 43.17 3.77 70.49 41.78 2.26 69.23 41.80 2.37 67.70 3 0 14.08-999 ?-999 ?-999 ? CL CL I 604 mLEU^I 20 44.15 1.99 69.52 43.95 1.16 69.00 46.14 2.96 68.73 46.12 2.36 67.67 45.47 2.37 69.96 46.27 1.15 70.45 3 0 16.00-999 ?-999 ?-999 ? CL CL I 604 mVAL^I 21 46.71 4.14 68.89 46.62 4.52 69.80 48.78 5.19 68.29 48.93 5.69 69.40 47.40 4.80 67.79 46.64 6.08 67.33 3 0 19.17-999 ?-999 ?-999 ? CL CL I 604 mVAL^I 22 49.80 4.94 67.48 49.57 4.51 66.60 51.79 6.16 66.80 51.70 5.86 65.61 51.15 5.30 67.87 51.99 4.04 68.10 3 0 21.94-999 ?-999 ?-999 ? CL CL I 604 mGLU^I 23 52.44 7.24 67.21 52.45 7.38 68.20 54.56 7.85 66.21 55.30 8.19 67.13 53.07 8.12 66.25 52.76 9.59 66.59 2 0 23.90-999 ?-999 ?-999 ? CL CL B 607 mALA^I 24 54.97 7.19 65.14 54.24 6.97 64.50 56.56 6.63 63.42 55.59 6.61 62.66 56.37 6.83 64.92 56.70 5.55 65.66 2 0 27.11-999 ?-999 ?-999 ? CL CL I 604 mLEU.I 25 57.81 6.49 63.01 58.49 6.53 63.74 57.53 7.38 60.74 57.24 7.18 59.56 58.14 6.28 61.60 57.63 4.91 61.15 3 0 28.86-999 ?-999 ?-999 ? CL CL I 604 mGLY.I 26 57.33 8.55 61.35 57.59 8.57 62.31 55.33 9.53 60.19 54.95 10.02 59.13 56.78 9.67 60.62-999.99-999.99-999.99 1 0 29.83-999 ?-999 ?-999 ? CL CL B 607 mGLU^I 27 54.53 8.86 61.01 54.97 8.51 61.83 52.29 8.27 61.91 52.83 8.04 63.00 53.11 8.68 60.70 52.94 7.62 59.62 2 0 27.19-999 ?-999 ?-999 ? CL CL I 604 mARG^I 28 50.98 8.19 61.71 50.70 8.44 60.78 49.82 6.29 62.47 49.21 5.92 61.46 50.03 7.77 62.75 48.70 8.51 62.60 2 0 24.04-999 ?-999 ?-999 ? CL CL I 604 mLEU^I 29 50.31 5.44 63.37 50.74 5.88 64.16 49.25 3.28 64.12 49.03 3.69 65.25 50.21 4.00 63.19 51.59 3.37 63.36 3 0 21.27-999 ?-999 ?-999 ? CL CL I 604 mSER^I 30 48.69 2.19 63.63 48.91 2.01 62.67 48.42 -0.04 64.19 49.41 -0.17 63.46 47.83 1.35 64.43 46.38 1.42 63.97 2 0 17.50-999 ?-999 ?-999 ? CL CL I 604 mGLY^I 31 47.82 -1.07 64.78 47.02 -0.86 65.33 47.42 -3.53 64.26 46.25 -3.53 64.65 48.37 -2.40 64.60-999.99-999.99-999.99 1 0 15.54-999 ?-999 ?-999 ? CL CL I 604 mILE^I 32 47.94 -4.51 63.53 48.89 -4.35 63.26 48.06 -6.91 63.40 49.25 -6.90 63.07 47.18 -5.69 63.15 46.77 -5.67 61.65 3 0 13.52-999 ?-999 ?-999 ? O3 SO4 I 504 mTRP.I 33 47.48 -7.95 63.99 46.51 -7.81 64.21 47.51 -10.33 63.57 46.30 -10.28 63.39 48.21 -9.19 64.29 48.27 -9.44 65.81 3 0 11.19-999 ?-999 ?-999 ? O3 SO4 I 504 mTHR.I 34 48.27 -11.36 63.17 49.24 -11.29 63.41 47.08 -13.59 63.29 46.56 -14.56 62.76 47.69 -12.49 62.44 48.70 -13.11 61.45 2 0 9.75-999 ?-999 ?-999 ? O3 SO4 I 504 mSER~I 35 47.14 -13.46 64.61 47.62 -12.65 64.94 46.07 -13.77 66.75 46.62 -12.74 67.13 46.52 -14.46 65.48 47.52 -15.57 65.84 2 0 6.74-999 ?-999 ?-999 ? O3 SO4 I 504 mARG~I 36 45.08 -14.33 67.44 44.69 -15.16 67.03 45.78 -13.79 69.68 46.04 -12.84 70.42 44.62 -13.73 68.68 43.41 -14.49 69.24 2 0 5.16-999 ?-999 ?-999 ? O3 SO4 I 504s mGLU~I 37 46.48 -14.92 69.66 46.18 -15.58 68.97 48.73 -14.10 70.49 49.27 -13.70 71.52 47.59 -15.14 70.57 48.14 -16.56 70.36 2 0 7.88-999 ?-999 ?-999 ? O3 SO4 I 504 mLEU~I 38 49.10 -13.68 69.29 48.59 -14.08 68.53 49.75 -11.31 69.64 50.56 -10.58 70.21 50.17 -12.69 69.14 50.63 -12.61 67.68 3 0 10.57-999 ?-999 ?-999 ? O3 SO4 I 504 mALA~I 39 48.49 -10.94 69.41 47.95 -11.62 68.92 47.83 -9.62 71.37 48.06 -8.58 72.01 47.97 -9.65 69.85 46.62 -9.37 69.22 2 0 10.47-999 ?-999 ?-999 ? O3 SO4 I 504 mGLU~I 40 47.43 -10.75 71.94 47.26 -11.50 71.30 48.62 -10.75 74.07 48.73 -10.22 75.17 47.27 -10.84 73.39 46.58 -12.15 73.76 2 0 10.63-999 ?-999 ?-999 ? O3 SO4 I 504 mALA~I 41 49.65 -11.27 73.40 49.43 -11.67 72.51 51.35 -9.75 74.09 51.89 -9.32 75.12 50.99 -11.22 73.96 51.99 -11.95 73.04 2 0 13.43-999 ?-999 ?-999 ? O3 SO4 I 504 mPHE~I 42 51.05 -8.98 73.04 50.62 -9.46 72.28 50.64 -6.86 74.22 51.25 -6.08 74.94 51.35 -7.55 73.06 50.92 -6.87 71.77 3 0 15.17-999 ?-999 ?-999 ? O3 SO4 I 504 mLEU~I 43 49.35 -7.14 74.40 48.95 -7.78 73.74 49.19 -6.95 76.83 49.30 -6.14 77.74 48.62 -6.51 75.49 47.14 -6.86 75.43 3 0 14.39-999 ?-999 ?-999 ? CL CL I 604 mALA~I 44 49.57 -8.22 76.95 49.44 -8.78 76.13 51.40 -7.92 78.58 51.67 -7.66 79.76 50.13 -8.69 78.21 50.40 -10.18 78.15 2 0 16.41-999 ?-999 ?-999 ? O3 SO4 I 504 mHIS~I 45 52.18 -7.54 77.58 51.85 -7.80 76.67 53.17 -5.30 78.01 54.09 -4.55 78.31 53.42 -6.80 77.81 54.39 -7.00 76.64 3 0 19.20-999 ?-999 ?-999 ? O3 SO4 I 504 mHIS.I 46 51.92 -4.88 77.82 51.27 -5.59 77.55 50.26 -3.41 78.82 49.24 -2.90 78.36 51.56 -3.48 78.01 51.42 -2.81 76.65 3 0 18.95-999 ?-999 ?-999 ? CL CL I 604 mPRO.I 47 50.30 -3.93 80.06 51.21 -4.29 80.28 48.49 -2.67 81.28 47.36 -2.65 81.74 49.19 -3.99 81.01 49.84 -4.55 82.28 3 0 18.55-999 ?-999 ?-999 ? CL CL I 604 mHIS.I 48 49.16 -1.56 81.00 50.07 -1.71 80.61 47.53 0.22 80.23 46.76 1.13 80.52 48.57 -0.25 81.25 49.67 0.82 81.35 3 0 19.95-999 ?-999 ?-999 ? CL CL I 604 mLEU.I 49 47.52 -0.38 79.04 48.19 -1.11 78.93 45.10 -0.11 78.37 44.27 0.71 77.97 46.58 0.04 78.00 46.86 -0.71 76.68 3 0 17.12-999 ?-999 ?-999 ? CL CL I 604 mGLY.I 50 44.78 -1.13 79.15 45.54 -1.72 79.42 42.56 -1.64 78.33 41.41 -1.20 78.22 43.40 -1.34 79.55-999.99-999.99-999.99 1 0 15.43-999 ?-999 ?-999 ? CL CL I 604 mMETI 51 43.14 -2.39 77.41 44.06 -2.70 77.64 42.24 -4.23 76.00 42.69 -5.04 76.82 42.46 -2.74 76.17 43.26 -2.20 74.99 2 0 12.06-999 ?-999 ?-999 ? CL CL I 604 mARG^I 52 41.54 -4.59 74.93 41.21 -3.83 74.38 41.47 -6.25 73.14 41.45 -5.33 72.33 41.28 -5.99 74.63 39.87 -6.40 75.05 2 0 -8.55-999 ?-999 ?-999 ? CL CL I 604s mVAL^I 53 41.67 -7.51 72.79 41.69 -8.17 73.54 40.53 -8.33 70.79 39.81 -9.12 71.40 41.85 -7.87 71.39 42.94 -8.96 71.21 3 0 6.57-999 ?-999 ?-999 ? CL CL I 604 mSER^I 54 40.22 -7.82 69.61 40.89 -7.17 69.25 39.36 -8.75 67.54 40.29 -8.28 66.90 39.00 -8.19 68.91 38.07 -6.98 68.77 2 0 3.80-999 ?-999 ?-999 ? CL CL I 604 mALA^I 55 38.61 -9.76 67.12 37.89 -10.03 67.76 37.95 -9.82 64.76 36.77 -9.56 64.99 38.83 -10.41 65.85 38.55 -11.91 65.97 2 0 -4.60-999 ?-999 ?-999 ? CL CL I 604s mLEU^I 56 38.55 -9.61 63.60 39.52 -9.86 63.60 37.88 -10.24 61.40 38.75 -10.31 60.53 37.87 -9.08 62.43 38.63 -7.85 61.91 3 0 7.52-999 ?-999 ?-999 ? CL CL I 604 mGLU.I 57 36.93 -11.15 61.52 36.28 -10.97 62.26 36.22 -12.07 59.27 36.54 -12.76 58.30 36.86 -12.31 60.63 36.07 -13.44 61.27 2 0 6.82-999 ?-999 ?-999 ? O4 SO4 I 504 mSER~I 58 35.31 -11.12 59.20 35.17 -10.62 60.05 35.04 -9.65 57.20 35.77 -8.80 57.69 34.61 -10.87 57.97 33.12 -10.75 58.26 2 0 10.41-999 ?-999 ?-999 ? O4 SO4 I 504 mARG~I 59 34.59 -9.61 55.96 34.06 -10.41 55.69 34.20 -7.28 55.74 34.79 -6.20 55.81 34.85 -8.49 55.06 34.19 -8.80 53.72 2 0 13.86-999 ?-999 ?-999 ? O4 SO4 I 504 mALA~I 60 32.99 -7.47 56.27 32.63 -8.40 56.16 33.06 -5.78 58.08 33.17 -4.56 58.18 32.26 -6.39 56.94 30.92 -6.91 57.48 2 0 13.90-999 ?-999 ?-999 ? CL CL I 604 mLEU~I 61 33.62 -6.63 58.93 33.46 -7.60 58.74 35.72 -5.47 59.61 36.11 -4.46 60.19 34.41 -6.15 60.04 34.69 -7.29 61.01 3 0 10.69-999 ?-999 ?-999 ? CL CL I 604 mLYS~I 62 36.39 -6.01 58.61 35.99 -6.84 58.22 37.33 -4.00 57.53 38.13 -3.08 57.68 37.62 -5.38 58.14 38.32 -6.29 57.12 2 0 12.68-999 ?-999 ?-999 ? CL CL I 604 mGLU~I 63 36.19 -3.88 56.85 35.65 -4.72 56.82 35.49 -1.58 57.26 35.87 -0.42 57.11 35.77 -2.63 56.21 34.49 -2.82 55.39 2 0 15.60-999 ?-999 ?-999 ? CL CL I 604 mALA~I 64 34.79 -1.99 58.31 34.53 -2.95 58.28 35.73 -0.57 60.07 35.92 0.63 60.26 34.45 -1.07 59.40 33.57 -1.79 60.43 2 0 14.08-999 ?-999 ?-999 ? CL CL I 604 mTYR~I 65 36.61 -1.50 60.40 36.33 -2.44 60.19 38.70 -0.21 60.18 39.26 0.75 60.69 37.88 -1.17 61.04 38.69 -2.45 61.29 3 0 12.87-999 ?-999 ?-999 ? CL CL I 604 mLEU~I 66 38.79 -0.48 58.88 38.33 -1.31 58.58 38.89 1.80 57.94 39.58 2.82 57.81 39.54 0.42 58.00 39.65 -0.15 56.58 3 0 16.37-999 ?-999 ?-999 ? CL CL I 604 mARG~I 67 37.56 1.85 58.06 37.10 0.96 58.13 37.23 3.86 59.35 37.49 5.06 59.33 36.86 3.13 58.06 35.34 2.95 57.99 2 0 17.97-999 ?-999 ?-999 ? CL CL I 604 mALA~I 68 37.26 3.12 60.45 37.03 2.16 60.32 39.01 4.31 61.72 39.25 5.34 62.34 37.60 3.70 61.75 37.51 2.65 62.84 2 0 16.41-999 ?-999 ?-999 ? CL CL I 604 mLEU~I 69 39.92 3.67 61.00 39.58 2.84 60.56 41.31 5.46 60.12 42.19 6.30 60.31 41.30 4.14 60.88 42.16 3.10 60.16 3 0 17.91-999 ?-999 ?-999 ? CL CL I 604 mGLY~I 70 40.33 5.63 59.23 39.70 4.86 59.15 39.76 7.94 59.39 40.23 9.07 59.31 40.23 6.85 58.46-999.99-999.99-999.99 1 0 21.12-999 ?-999 ?-999 ? CL CL I 604 mMETI 71 38.82 7.59 60.27 38.52 6.63 60.18 39.37 8.95 62.22 39.26 10.01 62.82 38.28 8.50 61.26 37.15 7.82 62.06 2 0 20.98-999 ?-999 ?-999 ? CL CL I 604 mLEU~I 72 40.42 8.15 62.37 40.38 7.31 61.82 42.75 8.96 62.47 43.84 9.10 63.01 41.54 8.48 63.26 41.95 7.26 64.09 3 0 19.92-999 ?-999 ?-999 ? CL CL B 607 mGLN.I 73 42.56 9.20 61.18 41.63 9.03 60.86 44.90 8.82 60.37 46.01 9.32 60.22 43.65 9.69 60.34 44.03 11.12 60.73 2 0 22.84-999 ?-999 ?-999 ? CL CL B 607 mVAL.I 74 44.72 7.51 60.55 43.76 7.24 60.67 46.11 6.17 59.14 45.20 5.71 58.46 45.85 6.59 60.57 45.55 5.36 61.45 3 0 21.72-999 ?-999 ?-999 ? CL CL I 604 mGLU.I 75 47.34 6.33 58.68 48.00 6.69 59.34 48.46 4.69 57.12 48.55 4.16 56.01 47.68 5.98 57.30 48.46 7.11 56.63 2 0 23.66-999 ?-999 ?-999 ? CL CL I 604 mALA^I 76 49.04 4.18 58.20 48.92 4.70 59.04 49.50 2.06 59.29 49.09 2.53 60.35 49.80 2.94 58.10 51.29 3.23 58.01 2 0 22.41-999 ?-999 ?-999 ? CL CL I 604 mVAL^I 77 49.71 0.77 59.12 50.06 0.52 58.21 50.59 -1.18 60.24 51.09 -1.63 59.22 49.45 -0.17 60.17 48.10 -0.87 59.91 3 0 19.35-999 ?-999 ?-999 ? CL CL I 604 mMETI 78 51.03 -1.49 61.45 50.59 -1.01 62.20 51.43 -3.84 61.74 50.38 -3.97 62.37 52.09 -2.47 61.63 52.91 -2.15 62.88 2 0 19.21-999 ?-999 ?-999 ? O3 SO4 I 504 mVAL^I 79 52.05 -4.84 61.12 52.89 -4.57 60.65 52.38 -7.06 62.07 53.60 -7.13 61.91 51.53 -6.21 61.13 51.56 -6.83 59.71 3 0 16.46-999 ?-999 ?-999 ? O3 SO4 I 504 mASP.I 80 51.73 -7.71 63.03 50.74 -7.55 63.04 53.66 -7.93 64.61 54.74 -8.52 64.62 52.42 -8.57 63.99 52.81 -9.90 63.35 2 0 14.83-999 ?-999 ?-999 ? O3 SO4 I 504 mTYR.I 81 53.50 -6.72 65.13 52.57 -6.36 65.03 55.07 -6.75 67.02 54.26 -7.28 67.77 54.58 -6.00 65.77 54.10 -4.62 66.20 3 0 17.73-999 ?-999 ?-999 ? O3 SO4 I 504 mARG.I 82 56.38 -6.80 67.22 56.91 -6.37 66.49 58.50 -7.28 68.36 59.08 -7.12 67.29 56.98 -7.42 68.41 56.59 -8.90 68.54 2 0 18.90-999 ?-999 ?-999 ? O3 SO4 I 504 mPRO.I 83 59.16 -7.31 69.53 58.55 -7.43 70.31 61.41 -8.23 68.89 62.41 -7.93 68.25 60.62 -7.18 69.67 60.84 -7.32 71.17 3 0 22.34-999 ?-999 ?-999 ? O3 SO4 I 504 mGLY.I 84 60.94 -9.48 68.96 60.11 -9.59 69.50 61.94 -10.34 66.81 63.07 -10.57 66.38 61.62 -10.56 68.28-999.99-999.99-999.99 1 0 22.01-999 ?-999 ?-999 ? O3 SO4 I 504 mTHR.I 85 60.95 -9.90 66.04 60.08 -9.77 66.53 62.39 -8.81 64.36 62.86 -8.09 65.25 61.14 -9.65 64.62 59.91 -8.93 64.01 2 0 22.00-999 ?-999 ?-999 ? O3 SO4 I 504 mHIS.I 86 62.93 -8.91 63.16 62.45 -9.53 62.53 63.88 -7.16 61.70 64.81 -6.69 61.05 64.13 -8.18 62.81 65.22 -9.16 62.40 3 0 25.56-999 ?-999 ?-999 ? O3 SO4 I 504 mARG.I 87 62.60 -6.83 61.51 61.97 -7.30 62.13 60.67 -5.63 60.70 59.88 -6.57 60.72 62.16 -5.87 60.50 62.39 -6.43 59.09 2 0 25.20-999 ?-999 ?-999 ? O3 SO4 I 504 mALA.I 88 60.27 -4.36 60.85 61.01 -3.69 60.82 58.09 -4.23 59.72 58.56 -3.82 58.66 58.86 -4.03 61.03 58.72 -2.60 61.48 2 0 23.20-999 ?-999 ?-999 ? O3 SO4 I 504 mGLN^I 89 56.94 -4.89 59.78 56.70 -5.22 60.70 55.03 -4.01 58.58 54.12 -4.02 59.41 56.11 -5.10 58.59 55.43 -6.48 58.60 2 0 21.37-999 ?-999 ?-999 ? O3 SO4 I 504 mVAL^I 90 55.15 -3.07 57.66 55.93 -3.17 57.04 53.29 -2.05 56.38 53.75 -2.32 55.27 54.19 -1.98 57.60 54.89 -0.61 57.63 3 0 22.37-999 ?-999 ?-999 ? O3 SO4 I 504 mALA^I 91 52.01 -1.80 56.59 51.77 -1.60 57.54 50.26 -0.54 55.48 49.77 -0.07 56.51 51.03 -1.84 55.52 50.08 -3.01 55.72 2 0 21.58-999 ?-999 ?-999 ? O4 SO4 I 504 mARG^I 92 50.17 0.05 54.29 50.62 -0.45 53.55 47.96 1.04 54.13 47.49 0.09 53.51 49.46 1.31 54.11 49.85 1.93 52.77 2 0 23.64-999 ?-999 ?-999 ? CL CL I 604 mVAL~I 93 47.22 1.87 54.86 47.73 2.59 55.32 45.15 1.67 53.55 44.14 0.99 53.34 45.78 1.69 54.95 45.14 2.82 55.81 3 0 21.42-999 ?-999 ?-999 ? CL CL I 604 mLYS~I 94 45.76 2.39 52.61 46.56 2.89 52.93 45.42 1.09 50.56 44.55 0.65 49.80 45.25 2.44 51.24 45.97 3.53 50.42 2 0 24.29-999 ?-999 ?-999 ? CL CL I 604 mASP~I 95 46.55 0.43 50.82 47.18 0.90 51.43 45.91 -1.94 50.90 45.55 -2.94 50.28 46.79 -0.88 50.24 48.27 -1.26 50.38 2 0 23.37-999 ?-999 ?-999 ? O4 SO4 I 504 mLEU~I 96 45.58 -1.73 52.17 45.96 -0.90 52.58 43.28 -2.47 52.41 42.52 -3.43 52.29 44.72 -2.66 52.89 44.79 -2.43 54.40 3 0 19.72-999 ?-999 ?-999 ? O4 SO4 I 504 mLEU~I 97 42.92 -1.22 52.14 43.64 -0.53 52.29 41.29 -1.64 50.35 40.13 -1.81 49.99 41.59 -0.91 51.65 41.43 0.59 51.45 3 0 21.08-999 ?-999 ?-999 ? O4 SO4 I 504 mGLU~I 98 42.35 -2.05 49.65 43.23 -1.81 50.05 42.26 -4.26 48.68 41.52 -5.05 48.11 42.19 -2.78 48.40 43.28 -2.37 47.39 2 0 22.38-999 ?-999 ?-999 ? O4 SO4 I 504 mGLU~I 99 43.17 -4.64 49.57 43.74 -3.90 49.92 41.92 -6.50 50.48 41.47 -7.60 50.15 43.30 -6.03 49.98 44.33 -6.12 51.11 2 0 19.53-999 ?-999 ?-999 ? O4 SO4 I 504 mVAL~I 100 41.25 -5.66 51.26 41.70 -4.78 51.43 38.85 -6.07 50.73 37.76 -6.58 50.98 39.94 -6.02 51.80 39.51 -5.07 52.94 3 0 17.48-999 ?-999 ?-999 ? O4 SO4 I 504 mARG.I 101 39.14 -5.55 49.55 40.05 -5.16 49.46 38.14 -6.94 47.82 37.30 -7.23 46.98 38.15 -5.57 48.49 38.42 -4.47 47.48 2 0 20.47-999 ?-999 ?-999 ? O4 SO4 I 504 mARG.I 102 39.08 -7.78 48.22 39.72 -7.40 48.89 38.54 -10.07 48.73 38.28 -11.24 48.45 39.17 -9.14 47.70 40.64 -9.55 47.48 2 0 19.66-999 ?-999 ?-999 ? O4 SO4 I 504 mALA.I 103 38.28 -9.53 49.92 38.53 -8.56 49.99 36.15 -10.37 50.93 35.60 -11.27 51.58 37.68 -10.30 51.01 38.11 -9.73 52.36 2 0 16.17-999 ?-999 ?-999 ? O4 SO4 I 504 mLEU.J 5 63.67 14.12 92.16 64.19 14.66 92.83 63.31 13.72 89.76 64.08 13.03 89.10 62.90 13.31 91.18 61.39 13.52 91.39 3 0 28.72-999 ?-999 ?-999 ? CL CL C 602 mSER.J 6 62.80 14.86 89.30 62.19 15.34 89.95 64.51 16.03 87.85 64.68 17.20 88.20 63.12 15.37 87.97 62.04 16.35 87.52 2 0 28.23-999 ?-999 ?-999 ? CL CL B 607 mGLY.J 7 65.49 15.27 87.36 65.21 14.33 87.14 67.13 15.82 85.68 66.44 16.54 84.95 66.84 15.77 87.17-999.99-999.99-999.99 1 0 31.68-999 ?-999 ?-999 ? CL CL B 607 mTHR.J 8 68.14 15.10 85.20 68.67 14.59 85.88 67.25 14.29 83.14 66.86 13.25 83.68 68.39 15.09 83.76 69.72 14.39 83.39 2 0 32.75-999 ?-999 ?-999 ? CL CL B 607 mTRP^J 9 66.71 14.76 82.02 67.12 15.60 81.68 66.04 13.19 80.21 66.82 13.60 79.35 65.60 14.06 81.37 64.54 15.05 80.89 3 0 29.87-999 ?-999 ?-999 ? CL CL B 607 mTYR^J 10 65.52 11.96 80.19 64.93 11.75 80.96 64.51 10.80 78.35 63.47 10.44 78.93 65.81 11.02 79.12 66.39 9.74 79.71 3 0 30.44-999 ?-999 ?-999 ? CL CL B 607 mVAL^J 11 64.57 11.06 77.05 65.47 11.34 76.72 63.77 10.27 74.86 64.94 10.05 74.56 63.41 10.94 76.18 62.80 12.35 75.90 3 0 28.43-999 ?-999 ?-999 ? CL CL B 607 mLEU^J 12 62.74 9.97 74.08 61.85 10.22 74.46 62.68 10.33 71.68 61.98 11.32 71.86 62.91 9.32 72.79 61.90 8.19 72.63 3 0 29.02-999 ?-999 ?-999 ? CL CL B 607 mGLU^J 13 63.28 10.09 70.52 63.85 9.26 70.51 63.56 10.26 68.10 64.52 9.49 68.13 63.10 10.96 69.37 63.85 12.28 69.57 2 0 30.03-999 ?-999 ?-999 ? CL CL B 607 mGLY.J 14 62.87 10.51 67.00 62.10 11.13 67.11 63.28 10.95 64.66 64.31 11.59 64.44 63.24 9.89 65.73-999.99-999.99-999.99 1 0 31.92-999 ?-999 ?-999 ? CL CL B 607 mASP.J 15 62.15 11.14 63.98 61.40 10.53 64.23 62.24 13.47 63.74 61.54 13.70 64.74 62.05 12.18 62.96 60.66 12.19 62.30 2 0 32.03-999 ?-999 ?-999 ? CL CL B 607 mPRO.J 16 63.19 14.31 63.32 63.70 14.02 62.51 62.10 16.23 64.44 61.13 16.23 63.67 63.41 15.57 64.04 64.21 16.39 63.04 3 0 32.41-999 ?-999 ?-999 ? CL CL B 607 mGLY.J 17 62.07 16.76 65.65 62.91 16.67 66.19 60.00 16.53 66.97 59.82 16.80 68.16 60.87 17.42 66.11-999.99-999.99-999.99 1 0 29.21-999 ?-999 ?-999 ? CL CL B 607 mGLU.J 18 59.47 15.46 66.39 59.71 15.32 65.42 59.18 13.28 67.68 59.95 12.57 67.02 58.60 14.59 67.15 57.32 14.32 66.39 2 0 26.70-999 ?-999 ?-999 ? CL CL B 607 mHIS.J 19 58.75 12.98 68.90 58.10 13.65 69.25 58.03 10.80 69.67 57.12 10.85 68.82 59.16 11.82 69.66 59.48 12.30 71.07 3 0 26.24-999 ?-999 ?-999 ? CL CL B 607 mLEU.J 20 58.06 9.87 70.61 58.81 9.94 71.26 55.75 9.33 71.35 55.78 9.81 72.47 57.02 8.85 70.66 57.56 7.59 71.35 3 0 24.55-999 ?-999 ?-999 ? CL CL B 607 mVAL^J 21 54.63 9.21 70.65 54.75 8.84 69.73 52.42 8.39 71.16 52.24 7.77 70.12 53.34 9.60 71.21 52.68 10.76 70.40 3 0 20.96-999 ?-999 ?-999 ? CL CL B 607 mVAL^J 22 51.85 8.04 72.30 52.08 8.59 73.10 49.56 7.45 72.58 49.29 8.10 73.59 50.95 6.91 72.32 51.35 5.86 73.39 3 0 19.49-999 ?-999 ?-999 ? CL CL B 607 mGLU^J 23 48.67 7.19 71.63 49.03 6.66 70.86 46.39 6.45 71.98 46.00 5.73 71.07 47.30 7.64 71.72 46.90 8.32 70.41 2 0 16.77-999 ?-999 ?-999 ? CL CL B 607 mALA^J 24 46.05 6.24 73.25 46.44 6.91 73.89 43.93 5.71 74.29 44.01 6.51 75.23 45.19 5.15 73.65 45.92 4.23 74.63 2 0 15.84-999 ?-999 ?-999 ? CL CL B 607 mLEU.J 25 42.77 5.29 73.79 42.86 4.65 73.03 41.38 7.27 74.17 40.82 7.94 75.04 41.49 5.75 74.32 41.38 5.36 75.79 3 0 13.17-999 ?-999 ?-999 ? CL CL B 607 mGLY.J 26 41.90 7.80 73.07 42.33 7.14 72.45 42.95 10.06 73.48 43.39 11.07 72.93 41.85 9.23 72.83-999.99-999.99-999.99 1 0 11.97-999 ?-999 ?-999 ? CL CL B 607 mGLU^J 27 43.40 9.61 74.65 42.96 8.77 74.96 45.83 10.23 74.75 46.35 9.14 74.52 44.45 10.30 75.42 44.52 9.69 76.81 2 0 11.57-999 ?-999 ?-999 ? CL CL B 607 mARG^J 28 46.44 11.38 74.46 45.91 12.20 74.71 48.88 11.59 74.86 48.96 12.61 75.53 47.76 11.41 73.84 47.83 12.54 72.80 2 0 14.55-999 ?-999 ?-999 ? CL CL B 607 mLEU^J 29 49.75 10.59 74.98 49.59 9.81 74.37 52.22 10.35 75.37 52.37 9.57 74.44 50.85 10.66 75.95 50.61 9.69 77.11 3 0 16.63-999 ?-999 ?-999 ? CL CL B 607 mSER^J 30 53.23 10.99 75.94 52.97 11.63 76.66 55.29 10.18 76.75 54.63 9.83 77.73 54.60 10.75 75.53 55.29 12.04 75.09 2 0 20.19-999 ?-999 ?-999 ? CL CL B 607 mGLY^J 31 56.62 10.09 76.72 57.06 10.40 75.88 58.59 10.27 78.27 59.34 10.76 77.43 57.32 9.55 77.86-999.99-999.99-999.99 1 0 22.59-999 ?-999 ?-999 ? CL CL B 607 mILE^J 32 58.82 10.32 79.57 58.11 9.89 80.13 60.63 10.00 81.13 59.96 9.49 82.02 60.01 10.95 80.13 59.67 12.26 80.89 3 0 24.68-999 ?-999 ?-999 ? CL CL B 607 mTRP.J 33 61.93 9.74 80.97 62.35 10.19 80.18 63.66 9.64 82.69 64.34 10.52 82.17 62.62 8.86 81.89 63.27 7.70 81.14 3 0 27.70-999 ?-999 ?-999 ? CL CL B 607 mTHR.J 34 63.77 9.30 83.97 63.18 8.54 84.25 66.09 9.39 84.90 66.97 9.90 85.61 64.68 9.97 84.88 64.09 9.98 86.31 2 0 29.71-999 ?-999 ?-999 ? CL CL B 607 mSER~J 35 66.32 8.33 84.14 65.52 8.00 83.64 67.81 7.10 82.68 66.85 6.67 82.08 67.65 7.72 84.06 67.83 6.64 85.14 2 0 32.30-999 ?-999 ?-999 ? CL CL C 602 mARG~J 36 69.04 7.06 82.18 69.75 7.43 82.77 68.95 4.99 80.87 68.53 4.44 79.85 69.26 6.49 80.87 70.71 6.76 80.43 2 0 34.70-999 ?-999 ?-999 ? CL CL B 607 mGLU~J 37 69.15 4.33 82.01 69.47 4.90 82.77 67.45 2.49 81.83 67.20 1.62 81.00 68.89 2.89 82.12 69.28 2.37 83.51 2 0 32.56-999 ?-999 ?-999 ? CL CL C 602 mLEU~J 38 66.50 3.11 82.53 66.83 3.80 83.17 64.66 3.15 80.90 63.87 2.45 80.29 65.11 2.78 82.32 64.23 3.50 83.34 3 0 30.72-999 ?-999 ?-999 ? CL CL C 602 mALA~J 39 65.17 4.26 80.39 65.81 4.75 80.99 65.36 3.75 78.01 64.77 3.57 76.94 64.81 4.71 79.05 65.35 6.10 78.80 2 0 31.06-999 ?-999 ?-999 ? CL CL B 607 mGLU~J 40 66.50 3.13 78.31 66.88 3.37 79.20 66.47 0.82 77.52 66.41 0.07 76.56 67.11 2.19 77.38 68.61 2.07 77.64 2 0 34.05-999 ?-999 ?-999 ? O3 SO4 I 504 mALA~J 41 66.02 0.49 78.72 66.17 1.18 79.43 64.05 -0.76 78.16 63.69 -1.76 77.53 65.36 -0.79 78.96 65.08 -0.98 80.44 2 0 31.61-999 ?-999 ?-999 ? O3 SO4 I 504 mPHE~J 42 63.35 0.38 78.20 63.76 1.10 78.76 62.29 0.35 75.98 61.53 -0.35 75.33 62.08 0.54 77.47 61.49 1.93 77.67 3 0 29.30-999 ?-999 ?-999 ? O3 SO4 I 504 mLEU~J 43 63.32 1.01 75.46 63.84 1.55 76.12 64.00 -0.46 73.58 63.62 -0.88 72.49 63.64 0.96 74.04 64.81 1.91 73.73 3 0 29.78-999 ?-999 ?-999 ? O3 SO4 I 504 mALA~J 44 64.72 -1.17 74.43 64.94 -0.69 75.28 63.96 -3.45 73.91 64.06 -4.44 73.20 65.15 -2.54 74.15 66.00 -3.06 75.30 2 0 29.16-999 ?-999 ?-999 ? O3 SO4 I 504 mHIS~J 45 62.83 -3.12 74.52 62.88 -2.31 75.10 60.65 -3.27 73.33 59.55 -3.77 73.12 61.62 -3.90 74.33 60.93 -4.13 75.68 3 0 25.58-999 ?-999 ?-999 ? O3 SO4 I 504 mHIS.J 46 61.08 -2.17 72.70 61.99 -1.87 72.97 61.03 -1.03 70.47 61.06 0.16 70.15 60.26 -1.49 71.71 59.54 -0.30 72.35 3 0 25.23-999 ?-999 ?-999 ? O3 SO4 I 504 mPRO.J 47 61.64 -1.98 69.74 61.51 -2.89 70.12 61.52 -1.40 67.32 60.29 -1.45 67.43 62.42 -1.74 68.51 63.13 -3.08 68.28 3 0 26.51-999 ?-999 ?-999 ? O3 SO4 I 504 mHIS.J 48 62.15 -1.09 66.18 63.14 -1.06 66.28 60.60 0.47 64.84 59.85 0.65 63.88 61.44 -0.81 64.93 60.54 -2.01 64.57 3 0 26.37-999 ?-999 ?-999 ? O3 SO4 I 504 mLEU.J 49 60.71 1.35 65.83 61.35 1.10 66.56 60.79 3.76 65.45 60.37 4.91 65.58 59.92 2.57 65.81 59.24 2.78 67.17 3 0 27.35-999 ?-999 ?-999 ? O3 SO4 I 504 mGLY.J 50 62.01 3.47 65.01 62.23 2.50 64.97 63.29 5.47 65.76 63.67 6.63 65.52 62.95 4.52 64.63-999.99-999.99-999.99 1 0 30.97-999 ?-999 ?-999 ? O3 SO4 I 504 mMETJ 51 63.19 4.99 66.99 62.90 4.03 67.03 64.84 5.54 68.78 65.46 4.50 68.54 63.47 5.81 68.16 62.40 5.59 69.23 2 0 31.91-999 ?-999 ?-999 ? CL CL I 604 mARG^J 52 65.30 6.50 69.57 64.70 7.30 69.63 66.51 7.40 71.45 65.88 8.45 71.35 66.57 6.40 70.29 67.74 6.71 69.36 2 0 33.85-999 ?-999 ?-999 ? CL CL B 607 mVAL^J 53 67.16 7.05 72.56 67.63 6.16 72.49 67.98 9.18 73.56 69.02 9.19 72.91 67.19 7.89 73.75 67.79 7.11 74.95 3 0 33.13-999 ?-999 ?-999 ? CL CL B 607 mSER^J 54 67.47 10.27 74.13 66.61 10.11 74.62 68.14 12.22 75.42 67.17 12.15 76.17 68.11 11.58 74.04 67.37 12.48 73.06 2 0 33.31-999 ?-999 ?-999 ? CL CL B 607 mALA^J 55 69.26 12.86 75.75 69.96 12.86 75.03 69.07 14.99 77.06 69.47 15.75 76.17 69.43 13.51 77.05 70.88 13.32 77.53 2 0 33.95-999 ?-999 ?-999 ? CL CL B 607 mLEU^J 56 68.32 15.41 78.07 68.06 14.69 78.72 68.36 17.32 79.56 67.68 17.12 80.57 67.91 16.80 78.20 66.39 16.93 78.07 3 0 32.28-999 ?-999 ?-999 ? CL CL B 607 mGLU.J 57 69.52 17.98 79.59 69.97 18.08 78.71 69.69 19.94 81.17 69.37 20.25 82.32 70.05 18.49 80.85 71.58 18.32 80.88 2 0 34.40-999 ?-999 ?-999 ? CL CL B 607 mSER~J 58 69.74 20.82 80.17 70.00 20.42 79.29 67.95 22.57 80.38 67.13 21.81 79.86 69.44 22.24 80.37 70.14 23.08 79.30 2 0 34.32-999 ?-999 ?-999 ? CL CL B 607 mARG~J 59 67.61 23.71 80.96 68.38 24.22 81.34 65.72 24.38 79.61 64.55 24.14 79.31 66.22 24.17 81.04 66.15 25.50 81.81 2 0 31.64-999 ?-999 ?-999 ? CL CL B 607 mALA~J 60 66.62 24.82 78.75 67.53 24.96 79.14 65.85 23.83 76.61 64.78 23.80 76.01 66.29 25.08 77.35 67.50 25.70 76.64 2 0 32.17-999 ?-999 ?-999 ? CL CL B 607 mLEU~J 61 66.68 22.79 76.67 67.52 22.96 77.19 65.08 20.92 76.53 64.29 20.37 75.77 66.38 21.52 76.01 67.52 20.52 76.23 3 0 31.57-999 ?-999 ?-999 ? CL CL B 607 mLYS~J 62 64.88 21.02 77.84 65.60 21.48 78.35 62.46 21.26 77.99 61.46 20.66 77.58 63.67 20.48 78.46 63.78 20.56 79.98 2 0 28.43-999 ?-999 ?-999 ? CL CL B 607 mGLU~J 63 62.54 22.58 78.01 63.41 22.94 78.36 61.12 23.21 76.09 59.95 23.19 75.69 61.43 23.42 77.56 61.72 24.91 77.81 2 0 27.04-999 ?-999 ?-999 ? CL CL B 607 mALA~J 64 62.16 23.05 75.27 63.05 23.08 75.73 61.29 21.53 73.56 60.56 21.40 72.57 62.00 22.84 73.83 63.36 22.85 73.14 2 0 28.13-999 ?-999 ?-999 ? CL CL B 607 mTYR~J 65 61.52 20.55 74.42 62.16 20.79 75.15 59.42 19.40 74.64 58.54 19.01 73.87 60.89 19.25 74.28 61.57 18.24 75.22 3 0 26.25-999 ?-999 ?-999 ? CL CL B 607 mLEU~J 66 59.16 19.98 75.81 59.98 20.26 76.31 56.96 21.05 75.40 55.75 20.85 75.29 57.80 20.18 76.31 57.83 20.80 77.71 3 0 22.98-999 ?-999 ?-999 ? CL CL B 607 mARG~J 67 57.58 22.02 74.76 58.56 22.11 74.94 56.60 22.08 72.56 55.59 22.28 71.87 56.83 22.87 73.85 57.56 24.19 73.61 2 0 23.38-999 ?-999 ?-999 ? CL CL B 607 mALA~J 68 57.51 21.17 72.24 58.28 21.11 72.86 56.08 19.51 71.22 55.22 19.46 70.35 57.34 20.35 71.04 58.55 19.45 70.83 2 0 24.21-999 ?-999 ?-999 ? CL CL B 607 mLEU~J 69 55.97 18.86 72.38 56.75 19.00 73.00 53.54 18.85 72.76 52.47 18.40 72.37 54.81 18.02 72.69 54.98 17.32 74.05 3 0 20.90-999 ?-999 ?-999 ? CL CL B 607 mGLY~J 70 53.68 20.06 73.30 54.61 20.30 73.57 51.79 21.23 72.18 50.56 21.14 72.15 52.55 20.95 73.45-999.99-999.99-999.99 1 0 19.14-999 ?-999 ?-999 ? CL CL B 607 mMETJ 71 52.50 21.58 71.12 53.49 21.60 71.26 51.29 20.64 69.19 50.40 20.73 68.33 51.85 21.88 69.86 52.84 22.57 68.92 2 0 20.53-999 ?-999 ?-999 ? CL CL B 607 mLEU~J 72 51.79 19.48 69.59 52.50 19.54 70.29 50.13 17.67 69.79 49.75 16.52 69.62 51.32 18.23 69.01 52.46 17.22 68.95 3 0 19.78-999 ?-999 ?-999 ? CL CL B 607 mGLN.J 73 49.56 18.51 70.64 50.00 19.41 70.70 48.68 17.10 72.49 47.76 16.47 72.99 48.40 18.14 71.42 47.31 17.60 70.49 2 0 16.03-999 ?-999 ?-999 ? CL CL B 607 mVAL.J 74 49.95 16.91 72.83 50.62 17.45 72.32 49.99 16.66 75.19 50.70 17.59 75.58 50.28 15.95 73.87 51.77 15.51 73.83 3 0 16.15-999 ?-999 ?-999 ? CL CL B 607 mGLU.J 75 48.94 16.22 75.87 48.46 15.46 75.43 49.35 16.36 78.33 49.67 17.16 79.21 48.52 16.82 77.14 47.05 16.47 77.42 2 0 13.36-999 ?-999 ?-999 ? CL CL B 607 mALA^J 76 49.71 15.08 78.34 49.42 14.55 77.55 51.66 13.66 79.06 51.88 13.35 77.89 50.47 14.52 79.45 49.54 13.74 80.36 2 0 14.82-999 ?-999 ?-999 ? CL CL B 607 mVAL^J 77 52.42 13.25 80.07 52.10 13.56 80.97 53.76 11.39 80.96 53.46 11.64 82.13 53.60 12.44 79.88 54.86 13.34 79.86 3 0 18.13-999 ?-999 ?-999 ? CL CL B 607 mMETJ 78 54.21 10.20 80.57 54.38 10.11 79.59 55.84 9.31 82.09 56.80 9.52 81.34 54.43 9.14 81.54 54.30 7.76 80.90 2 0 19.75-999 ?-999 ?-999 ? CL CL B 607 mVAL^J 79 55.97 9.25 83.41 55.12 9.10 83.92 57.83 8.06 84.50 57.24 7.36 85.33 57.28 9.40 84.04 57.20 10.38 85.22 3 0 22.58-999 ?-999 ?-999 ? CL CL B 607 mASP.J 80 58.97 7.69 83.93 59.32 8.36 83.27 58.75 5.19 84.07 58.58 4.41 85.00 59.62 6.43 84.24 60.19 6.46 85.66 2 0 25.76-999 ?-999 ?-999 ? CL CL B 607 mTYR.J 81 58.21 5.01 82.86 58.41 5.73 82.20 58.28 2.61 82.58 59.35 2.62 81.99 57.38 3.85 82.57 56.73 3.95 81.19 3 0 24.65-999 ?-999 ?-999 ? CL CL B 607 mARG.J 82 57.83 1.56 83.25 56.95 1.70 83.70 57.93 -0.67 82.37 56.74 -0.95 82.49 58.59 0.32 83.32 58.59 -0.23 84.74 2 0 27.18-999 ?-999 ?-999 ? CL CL C 602 mPRO.J 83 58.69 -1.22 81.42 59.65 -0.92 81.41 57.32 -3.28 81.17 57.75 -3.82 82.18 58.12 -2.18 80.47 59.35 -2.73 79.76 3 0 25.92-999 ?-999 ?-999 ? CL CL I 604 mGLY.J 84 56.15 -3.58 80.64 55.90 -3.04 79.83 54.59 -4.37 82.52 54.07 -5.31 83.11 55.31 -4.62 81.21-999.99-999.99-999.99 1 0 23.19-999 ?-999 ?-999 ? CL CL I 604 mTHR.J 85 54.52 -3.13 82.99 54.95 -2.43 82.42 52.53 -2.11 84.12 52.29 -1.44 83.12 53.85 -2.87 84.26 54.77 -2.08 85.23 2 0 24.26-999 ?-999 ?-999 ? CL CL I 604 mHIS.J 86 51.68 -2.23 85.15 52.02 -2.82 85.88 50.55 -0.11 85.56 50.21 0.79 84.80 50.38 -1.58 85.18 49.45 -2.23 86.21 3 0 22.92-999 ?-999 ?-999 ? CL CL B 607 mARG.J 87 51.07 0.11 86.76 51.30 -0.71 87.27 52.21 2.26 86.35 53.05 1.70 85.64 51.27 1.47 87.25 51.82 1.42 88.67 2 0 21.89-999 ?-999 ?-999 ? CL CL B 607 mALA.J 88 52.05 3.58 86.38 51.32 3.88 87.00 52.32 5.90 85.83 51.24 6.26 85.35 52.86 4.50 85.59 52.77 4.15 84.11 2 0 20.88-999 ?-999 ?-999 ? CL CL B 607 mGLN.J 89 53.08 6.69 86.58 53.93 6.26 86.89 52.71 8.98 85.69 53.58 8.90 84.82 52.70 8.05 86.90 53.60 8.58 88.01 2 0 19.46-999 ?-999 ?-999 ? CL CL B 607 mVAL^J 90 51.71 9.85 85.65 51.09 9.80 86.43 51.78 12.22 85.03 51.53 12.56 86.18 51.54 10.79 84.56 50.12 10.69 83.97 3 0 16.87-999 ?-999 ?-999 ? CL CL B 607 mALA^J 91 52.27 13.05 84.12 52.43 12.64 83.22 52.04 15.31 83.27 52.38 15.08 82.11 52.54 14.45 84.42 54.04 14.65 84.62 2 0 17.16-999 ?-999 ?-999 ? CL CL B 607 mARG^J 92 51.22 16.31 83.60 51.01 16.38 84.57 51.76 18.10 82.02 52.66 18.53 82.74 50.67 17.20 82.59 49.56 18.07 83.19 2 0 15.07-999 ?-999 ?-999 ? CL CL B 607 mVAL~J 93 51.68 18.37 80.73 50.91 17.95 80.26 52.56 20.65 80.63 53.58 21.28 80.93 52.67 19.23 80.08 52.46 19.24 78.55 3 0 17.30-999 ?-999 ?-999 ? CL CL B 607 mLYS~J 94 51.33 21.15 80.77 50.60 20.53 80.48 51.93 22.71 82.55 52.65 23.70 82.67 51.09 22.50 81.30 49.61 22.69 81.68 2 0 16.81-999 ?-999 ?-999 ? CL CL B 607 mASP~J 95 51.82 21.76 83.48 51.19 21.02 83.23 54.05 21.67 84.54 54.82 22.52 85.01 52.55 21.81 84.74 52.03 20.71 85.67 2 0 18.29-999 ?-999 ?-999 ? CL CL B 607 mLEU~J 96 54.48 20.62 83.86 53.76 20.01 83.54 56.55 21.70 83.10 57.70 22.00 83.42 55.91 20.42 83.61 56.13 19.29 82.61 3 0 20.88-999 ?-999 ?-999 ? CL CL B 607 mLEU~J 97 55.81 22.45 82.29 54.90 22.08 82.09 56.53 24.72 82.85 57.58 25.35 82.92 56.32 23.70 81.74 55.34 24.26 80.69 3 0 22.10-999 ?-999 ?-999 ? CL CL B 607 mGLU~J 98 55.52 24.87 83.70 54.73 24.29 83.52 56.72 25.40 85.77 57.24 26.22 86.52 55.62 25.82 84.81 54.28 25.90 85.54 2 0 22.66-999 ?-999 ?-999 ? CL CL B 607 mGLU~J 99 57.08 24.12 85.74 56.57 23.57 85.07 59.52 23.91 86.08 60.34 24.50 86.78 58.13 23.58 86.60 58.00 22.07 86.72 2 0 24.41-999 ?-999 ?-999 ? CL CL B 607 mVAL~J 100 59.79 23.51 84.84 59.02 23.05 84.38 61.53 25.20 84.25 62.65 25.53 83.89 61.08 23.74 84.20 61.07 23.24 82.74 3 0 26.79-999 ?-999 ?-999 ? CL CL B 607 mARG.J 101 60.63 26.08 84.71 59.75 25.67 84.95 62.19 27.71 85.68 62.04 27.86 86.91 60.93 27.50 84.83 59.75 28.25 85.46 2 0 28.11-999 ?-999 ?-999 ? CL CL B 607 mPRO.K 3 9.93 -4.59 72.94 9.22 -4.62 72.24 11.74 -5.88 74.04 12.86 -5.96 74.54 10.99 -4.55 73.98 10.30 -4.27 75.31 3 0 18.44-999 ?-999 ?-999 ? O1 SO4 K 507 mASP.K 4 11.10 -6.93 73.52 10.20 -6.71 73.15 12.72 -8.45 72.40 12.37 -8.57 71.23 11.68 -8.27 73.51 10.56 -9.30 73.38 2 0 15.97-999 ?-999 ?-999 ? CL CL K 610 mLEU.K 5 13.99 -8.48 72.79 14.12 -8.37 73.78 15.74 -10.02 72.00 16.95 -10.16 71.82 15.09 -8.66 71.85 16.13 -7.56 72.06 3 0 13.13-999 ?-999 ?-999 ? CL CL K 610 mSER.K 6 14.95 -11.03 72.33 13.99 -10.78 72.46 15.35 -13.15 71.19 16.09 -14.10 70.94 15.47 -12.38 72.50 14.71 -13.10 73.61 2 0 10.32-999 ?-999 ?-999 ? CL CL K 610 mGLY.K 7 14.42 -12.73 70.34 13.88 -11.95 70.64 15.31 -13.08 68.05 16.41 -12.61 68.40 14.24 -13.42 69.07-999.99-999.99-999.99 1 0 10.13-999 ?-999 ?-999 ? O4 SO4 K 507 mTHR.K 8 14.99 -13.32 66.79 14.08 -13.71 66.66 15.88 -11.55 65.36 14.81 -10.96 65.21 15.90 -13.04 65.68 15.50 -13.84 64.42 2 0 7.36-999 ?-999 ?-999 ? O4 SO4 K 507 mTRP^K 9 17.06 -10.95 65.27 17.84 -11.55 65.44 17.12 -9.35 63.44 17.73 -10.10 62.69 17.18 -9.53 64.95 18.50 -8.97 65.46 3 0 9.13-999 ?-999 ?-999 ? O3 SO4 K 507 mTYR^K 10 16.36 -8.35 63.00 15.90 -7.84 63.72 16.88 -6.70 61.38 16.39 -5.68 61.85 16.24 -8.05 61.59 14.78 -8.05 61.19 3 0 -7.57-999 ?-999 ?-999 ? O3 SO4 K 507s mVAL^K 11 18.00 -6.73 60.67 18.23 -7.64 60.33 18.82 -5.15 58.92 18.32 -5.86 58.05 18.80 -5.56 60.40 20.25 -5.83 60.87 3 0 8.99-999 ?-999 ?-999 ? CL CL K 609 mLEU^K 12 19.42 -4.00 58.67 19.75 -3.52 59.48 21.04 -3.63 56.97 21.91 -3.55 57.83 19.56 -3.48 57.33 19.17 -2.02 57.30 3 0 9.79-999 ?-999 ?-999 ? CL CL K 609 mGLU^K 13 21.32 -3.88 55.70 20.52 -3.95 55.10 22.79 -3.44 53.85 21.85 -3.56 53.08 22.69 -4.02 55.24 23.12 -5.49 55.18 2 0 9.84-999 ?-999 ?-999 ? CL CL K 609 mGLY.K 14 23.92 -2.81 53.56 24.59 -2.77 54.30 25.47 -2.81 51.80 25.56 -3.99 51.49 24.15 -2.24 52.24-999.99-999.99-999.99 1 0 12.49-999 ?-999 ?-999 ? CL CL K 609 mASP.K 15 26.50 -1.97 51.77 26.27 -1.03 51.99 28.27 -3.13 52.71 27.70 -2.90 53.77 27.85 -2.43 51.43 28.79 -1.25 51.17 2 0 14.52-999 ?-999 ?-999 ? CL CL K 609 mPRO.K 16 29.27 -4.01 52.63 29.67 -4.14 51.72 29.96 -3.73 54.99 30.69 -2.75 54.84 29.72 -4.71 53.85 31.01 -5.38 53.38 3 0 13.83-999 ?-999 ?-999 ? CL CL K 609 mGLY.K 17 29.31 -3.98 56.13 28.72 -4.79 56.12 28.57 -1.89 57.30 28.51 -1.15 58.27 29.47 -3.11 57.29-999.99-999.99-999.99 1 0 14.69-999 ?-999 ?-999 ? CL CL K 609 mGLU.K 18 27.84 -1.70 56.21 27.97 -2.38 55.49 25.56 -1.03 56.61 24.93 -1.89 56.00 26.93 -0.57 56.09 26.86 -0.14 54.63 2 0 14.91-999 ?-999 ?-999 ? CL CL K 609 mHIS.K 19 25.11 -0.47 57.73 25.71 0.23 58.12 22.83 0.28 58.40 21.81 0.15 59.07 23.83 -0.87 58.30 24.05 -1.48 59.69 3 0 13.49-999 ?-999 ?-999 ? CL CL K 609 mLEU.K 20 23.13 1.39 57.73 23.99 1.31 57.22 22.43 3.38 59.01 21.72 3.13 59.98 22.30 2.61 57.70 20.82 2.30 57.44 3 0 16.21-999 ?-999 ?-999 ? CL CL K 609 mVAL^K 21 23.35 4.34 59.02 23.84 4.46 58.16 23.09 6.55 60.04 23.22 7.15 58.98 23.59 5.14 60.20 25.08 5.17 60.55 3 0 19.41-999 ?-999 ?-999 ? CL CL K 609 mVAL^K 22 22.52 7.06 61.12 22.50 6.45 61.91 22.66 9.18 62.27 22.98 8.62 63.32 21.99 8.40 61.15 20.45 8.36 61.38 3 0 22.44-999 ?-999 ?-999 ? CL CL K 609 mGLU^K 23 22.89 10.47 62.04 22.62 10.78 61.13 22.37 12.21 63.55 21.80 13.00 62.79 23.49 11.31 63.05 24.61 12.17 62.47 2 0 22.13-999 ?-999 ?-999 ? CL CL B 607 mALA^K 24 22.03 12.04 64.82 22.57 11.34 65.29 21.17 12.74 66.97 21.89 11.88 67.48 20.97 12.80 65.46 19.62 12.22 65.09 2 0 21.61-999 ?-999 ?-999 ? CL CL B 607 mLEU.K 25 20.55 13.68 67.69 20.02 14.33 67.15 22.12 13.74 69.55 22.49 13.20 70.60 20.65 13.71 69.14 19.97 12.47 69.71 3 0 19.28-999 ?-999 ?-999 ? CL CL B 607 mGLY.K 26 22.94 14.38 68.73 22.51 14.77 67.92 25.02 13.12 69.18 25.77 12.87 70.12 24.36 14.48 69.03-999.99-999.99-999.99 1 0 16.55-999 ?-999 ?-999 ? CL CL B 607 mGLU^K 27 24.73 12.23 68.24 24.11 12.55 67.53 24.99 10.19 66.97 24.37 10.76 66.07 25.30 10.89 68.27 24.70 10.10 69.42 2 0 17.10-999 ?-999 ?-999 ? CL CL B 607 mARG^K 28 25.39 8.92 66.89 25.86 8.59 67.70 24.30 6.92 66.09 24.58 6.25 67.07 25.16 8.12 65.70 26.50 7.65 65.15 2 0 20.03-999 ?-999 ?-999 ? CL CL B 607 mLEU^K 29 23.23 6.68 65.33 23.09 7.32 64.58 22.13 4.70 64.36 22.37 5.15 63.24 22.36 5.54 65.61 20.98 5.97 66.10 3 0 21.48-999 ?-999 ?-999 ? CL CL K 609 mSER^K 30 21.66 3.49 64.58 21.55 3.27 65.55 19.97 2.02 63.92 19.37 2.50 64.87 21.32 2.58 63.51 22.33 1.44 63.39 2 0 17.77-999 ?-999 ?-999 ? CL CL K 609 mGLY^K 31 19.51 1.00 63.21 20.11 0.67 62.48 18.22 -1.08 63.61 19.00 -1.77 62.95 18.22 0.43 63.52-999.99-999.99-999.99 1 0 15.73-999 ?-999 ?-999 ? CL CL K 609 mILE^K 32 17.30 -1.58 64.43 16.72 -0.89 64.86 15.65 -3.27 64.68 14.89 -2.44 65.16 17.16 -3.01 64.68 17.81 -3.33 66.05 3 0 13.52-999 ?-999 ?-999 ? O3 SO4 K 507 mTRP.K 33 15.21 -4.39 64.12 15.93 -4.97 63.73 13.48 -6.13 64.57 14.28 -7.05 64.37 13.79 -4.71 64.08 13.24 -4.53 62.67 3 0 11.41-999 ?-999 ?-999 ? O3 SO4 K 507 mTHR.K 34 12.32 -6.29 65.21 11.77 -5.46 65.29 11.20 -8.49 64.76 11.08 -9.68 65.00 11.92 -7.59 65.75 11.02 -7.43 67.02 2 0 10.07-999 ?-999 ?-999 ? O1 SO4 K 507 mSER~K 35 10.71 -7.93 63.66 10.85 -6.94 63.60 10.65 -8.47 61.29 11.20 -7.40 61.07 10.02 -8.73 62.64 8.54 -8.37 62.56 2 0 7.42-999 ?-999 ?-999 ? O1 SO4 K 507 mARG~K 36 10.57 -9.44 60.39 10.13 -10.28 60.70 10.14 -8.31 58.33 10.53 -7.57 57.44 11.11 -9.24 59.06 11.23 -10.58 58.31 2 0 5.51-999 ?-999 ?-999 ? O1 SO4 K 507s mGLU~K 37 8.88 -8.34 58.75 8.71 -8.98 59.50 8.05 -6.03 58.57 7.96 -5.11 57.74 7.86 -7.50 58.14 6.47 -8.00 58.53 2 0 8.24-999 ?-999 ?-999 ? O1 SO4 K 507 mLEU~K 38 8.30 -5.83 59.85 8.35 -6.66 60.40 9.73 -3.83 59.77 9.77 -2.61 59.60 8.51 -4.49 60.40 8.68 -4.58 61.91 3 0 10.88-999 ?-999 ?-999 ? O1 SO4 K 507 mALA~K 39 10.73 -4.63 59.44 10.57 -5.60 59.64 11.69 -3.87 57.34 12.16 -2.89 56.78 11.95 -4.12 58.83 13.09 -5.11 59.01 2 0 10.35-999 ?-999 ?-999 ? O3 SO4 K 507 mGLU~K 40 10.94 -4.77 56.73 10.62 -5.51 57.32 9.72 -3.46 55.05 9.76 -2.86 53.97 10.61 -4.67 55.31 9.93 -5.96 54.86 2 0 10.41-999 ?-999 ?-999 ? O3 SO4 K 507 mALA~K 41 8.90 -3.10 56.04 8.95 -3.68 56.85 8.87 -0.70 55.92 8.69 0.20 55.10 8.01 -1.95 55.91 7.02 -1.89 57.07 2 0 13.58-999 ?-999 ?-999 ? O1 SO4 K 507 mPHE~K 42 9.81 -0.66 56.86 9.83 -1.45 57.47 11.51 0.60 55.66 11.62 1.68 55.10 10.71 0.47 56.96 11.68 0.28 58.12 3 0 15.05-999 ?-999 ?-999 ? O3 SO4 K 507 mLEU~K 43 12.05 -0.52 55.18 11.87 -1.34 55.72 12.01 -0.06 52.76 12.48 0.70 51.92 12.84 -0.50 53.96 13.48 -1.87 53.69 3 0 14.00-999 ?-999 ?-999 ? CL CL K 609 mALA~K 44 10.76 -0.52 52.69 10.49 -1.13 53.43 9.72 1.39 51.59 9.54 2.01 50.54 9.89 -0.12 51.58 8.53 -0.81 51.70 2 0 15.91-999 ?-999 ?-999 ? O3 SO4 K 507 mHIS~K 45 9.76 1.99 52.78 9.90 1.36 53.54 10.95 4.16 52.71 11.00 5.39 52.75 9.62 3.44 52.92 9.08 3.78 54.30 3 0 18.80-999 ?-999 ?-999 ? O3 SO4 K 507 mHIS.K 46 12.03 3.40 52.49 11.85 2.42 52.47 14.13 3.40 51.13 15.12 2.71 51.32 13.35 3.99 52.30 14.16 3.86 53.59 3 0 18.19-999 ?-999 ?-999 ? CL CL K 609 mPRO.K 47 13.68 3.67 49.90 12.87 4.25 49.86 15.57 3.98 48.30 15.83 5.04 48.88 14.36 3.14 48.71 13.27 3.18 47.63 3 0 18.12-999 ?-999 ?-999 ? CL CL K 609 mHIS.K 48 16.29 3.49 47.30 15.96 2.62 46.95 18.62 4.32 47.74 19.50 5.14 47.52 17.46 4.19 46.76 17.06 5.59 46.29 3 0 19.38-999 ?-999 ?-999 ? CL CL K 609 mLEU.K 49 18.61 3.54 48.80 17.82 2.93 48.88 20.54 2.32 49.61 21.53 2.12 50.30 19.70 3.59 49.77 19.13 3.72 51.19 3 0 17.63-999 ?-999 ?-999 ? CL CL K 609 mGLY.K 50 20.14 1.47 48.68 19.31 1.73 48.19 20.86 -0.74 49.60 21.73 -1.61 49.68 20.87 0.24 48.44-999.99-999.99-999.99 1 0 15.19-999 ?-999 ?-999 ? CL CL K 609 mMETK 51 19.86 -0.61 50.47 19.22 0.12 50.25 18.88 -2.71 51.45 18.09 -2.79 50.50 19.74 -1.46 51.65 19.14 -0.65 52.81 2 0 12.25-999 ?-999 ?-999 ? CL CL K 609 mARG^K 52 19.06 -3.68 52.34 19.75 -3.48 53.03 18.17 -5.40 53.74 18.99 -5.04 54.59 18.29 -4.93 52.31 18.99 -6.01 51.49 2 0 8.75-999 ?-999 ?-999 ? CL CL K 609 mVAL^K 53 17.15 -6.21 54.01 16.57 -6.42 53.22 17.66 -8.06 55.56 17.47 -9.00 54.78 16.94 -6.73 55.35 15.43 -6.95 55.66 3 0 6.61-999 ?-999 ?-999 ? CL CL K 609 mSER^K 54 18.47 -8.15 56.61 18.56 -7.30 57.14 18.75 -9.87 58.31 18.58 -9.07 59.24 19.16 -9.39 56.92 20.67 -9.20 56.84 2 0 3.97-999 ?-999 ?-999 ? CL CL K 609 mALA^K 55 18.58 -11.18 58.46 18.74 -11.72 57.63 19.40 -12.23 60.52 20.29 -12.86 59.95 18.18 -11.75 59.74 17.22 -12.91 59.51 2 0 -4.52-999 ?-999 ?-999 ? CL CL K 609s mLEU^K 56 19.42 -11.92 61.81 18.64 -11.38 62.11 19.90 -13.22 63.78 19.42 -12.73 64.81 20.51 -12.34 62.69 21.19 -11.11 63.32 3 0 7.46-999 ?-999 ?-999 ? CL CL K 609 mGLU.K 57 19.91 -14.53 63.55 20.33 -14.79 62.68 20.34 -15.89 65.59 19.98 -15.96 66.76 19.36 -15.50 64.49 18.93 -16.77 63.75 2 0 7.16-999 ?-999 ?-999 ? CL CL K 610 mSER~K 58 21.59 -16.13 65.19 21.72 -16.01 64.21 23.18 -15.43 67.02 23.09 -14.25 66.69 22.65 -16.54 66.11 23.81 -17.13 65.29 2 0 4.35-999 ?-999 ?-999 ? CL CL K 610 mARG~K 59 23.73 -15.82 68.17 23.72 -16.80 68.33 25.59 -14.30 68.50 25.91 -13.13 68.66 24.29 -14.83 69.08 24.56 -15.45 70.45 2 0 -4.48-999 ?-999 ?-999 ? CL CL K 610s mALA~K 60 26.33 -15.18 67.83 25.95 -16.10 67.80 27.37 -13.77 66.09 28.22 -12.91 65.84 27.59 -14.79 67.22 28.32 -16.02 66.69 2 0 6.83-999 ?-999 ?-999 ? CL CL K 610 mLEU~K 61 26.23 -13.86 65.42 25.62 -14.59 65.72 25.41 -11.60 64.82 25.57 -10.59 64.14 25.91 -12.94 64.32 24.88 -13.55 63.38 3 0 8.67-999 ?-999 ?-999 ? CL CL K 610 mLYS~K 62 24.77 -11.60 65.99 24.67 -12.49 66.43 25.46 -9.58 67.07 25.54 -8.36 66.90 24.26 -10.36 66.56 23.30 -10.63 67.73 2 0 9.32-999 ?-999 ?-999 ? CL CL K 610 mGLU~K 63 26.39 -10.30 67.68 26.19 -11.28 67.72 28.47 -9.11 67.13 28.99 -8.00 67.27 27.59 -9.70 68.23 28.36 -10.75 69.02 2 0 8.74-999 ?-999 ?-999 ? CL CL I 604 mALA~K 64 28.65 -9.85 66.04 28.19 -10.73 66.06 28.86 -8.06 64.38 29.58 -7.13 64.00 29.47 -9.36 64.93 29.54 -10.42 63.82 2 0 8.26-999 ?-999 ?-999 ? CL CL I 604 mTYR~K 65 27.53 -8.02 64.34 27.07 -8.85 64.66 27.09 -5.66 64.79 27.40 -4.56 64.35 26.81 -6.84 63.87 25.31 -7.14 63.84 3 0 11.61-999 ?-999 ?-999 ? CL CL I 604 mLEU~K 66 26.97 -5.91 66.10 26.72 -6.86 66.31 28.63 -4.38 67.12 28.87 -3.19 67.36 27.20 -4.89 67.11 26.87 -5.43 68.50 3 0 10.94-999 ?-999 ?-999 ? CL CL I 604 mARG~K 67 29.59 -5.26 66.87 29.29 -6.20 66.70 31.29 -3.98 65.63 32.17 -3.13 65.66 30.97 -4.81 66.87 31.92 -5.99 67.06 2 0 8.27-999 ?-999 ?-999 ? CL CL I 604 mALA~K 68 30.55 -4.22 64.56 29.88 -4.96 64.66 30.18 -2.07 63.67 30.76 -1.06 63.28 30.72 -3.46 63.33 29.91 -4.08 62.20 2 0 10.97-999 ?-999 ?-999 ? CL CL I 604 mLEU~K 69 29.06 -2.04 64.40 28.70 -2.94 64.63 29.34 -0.05 65.82 29.43 1.17 65.81 28.44 -0.78 64.83 27.09 -1.04 65.50 3 0 13.40-999 ?-999 ?-999 ? CL CL I 604 mGLY~K 70 30.00 -0.81 66.68 29.83 -1.80 66.59 32.11 0.40 67.03 32.53 1.50 67.42 30.89 -0.22 67.67-999.99-999.99-999.99 1 0 11.84-999 ?-999 ?-999 ? CL CL I 604 mMETK 71 32.68 -0.28 66.04 32.23 -1.15 65.82 33.56 1.48 64.57 34.42 2.33 64.39 33.87 0.22 65.36 34.46 -0.83 64.43 2 0 11.88-999 ?-999 ?-999 ? CL CL I 604 mLEU~K 72 32.33 1.58 64.08 31.74 0.80 64.29 31.54 3.90 64.24 31.19 4.98 63.77 31.90 2.74 63.31 30.70 2.38 62.43 3 0 15.38-999 ?-999 ?-999 ? CL CL I 604 mGLN.K 73 31.63 3.67 65.54 31.93 2.75 65.78 29.80 4.95 66.61 29.37 6.09 66.64 31.31 4.69 66.54 32.00 6.02 66.21 2 0 16.37-999 ?-999 ?-999 ? CL CL I 604 mVAL.K 74 29.01 3.88 66.64 29.50 3.00 66.58 27.18 3.68 68.18 27.38 2.56 68.63 27.56 4.00 66.74 26.84 3.00 65.79 3 0 17.22-999 ?-999 ?-999 ? CL CL I 604 mGLU.K 75 26.62 4.66 68.88 26.50 5.51 68.36 25.01 3.66 70.60 24.99 2.94 71.59 26.23 4.51 70.29 26.01 5.88 70.94 2 0 18.09-999 ?-999 ?-999 ? CL CL B 607 mALA^K 76 23.97 3.76 69.76 24.11 4.38 68.99 21.93 2.74 68.77 22.25 3.22 67.68 22.75 3.01 70.02 21.89 3.76 71.03 2 0 19.15-999 ?-999 ?-999 ? CL CL I 604 mVAL^K 77 20.86 1.97 68.95 20.73 1.65 69.89 18.54 1.88 68.26 18.19 1.89 69.43 19.98 1.62 67.86 20.12 0.13 67.45 3 0 19.26-999 ?-999 ?-999 ? CL CL K 609 mMETK 78 17.71 2.13 67.25 18.14 2.13 66.35 15.68 0.99 67.29 16.01 0.28 66.35 16.30 2.36 67.46 15.76 3.31 66.38 2 0 19.33-999 ?-999 ?-999 ? O3 SO4 K 507 mVAL^K 79 14.78 0.60 68.20 14.60 1.26 68.92 12.74 -0.60 67.51 11.86 0.02 68.10 14.15 -0.71 68.09 14.09 -1.42 69.46 3 0 16.99-999 ?-999 ?-999 ? O3 SO4 K 507 mASP.K 80 12.54 -1.20 66.33 13.35 -1.65 65.96 10.75 0.23 65.30 9.61 0.60 65.59 11.25 -1.18 65.66 10.21 -1.91 66.51 2 0 15.25-999 ?-999 ?-999 ? O1 SO4 K 507 mTYR.K 81 11.62 0.99 64.65 12.49 0.54 64.48 10.20 2.39 63.18 10.34 1.82 62.10 11.32 2.36 64.23 12.59 2.98 63.65 3 0 17.96-999 ?-999 ?-999 ? O1 SO4 K 507 mARG.K 82 9.09 3.06 63.51 9.11 3.47 64.42 7.56 4.66 62.38 7.91 5.52 63.19 7.96 3.18 62.59 6.76 2.38 63.12 2 0 18.71-999 ?-999 ?-999 ? O1 SO4 K 507 mPRO.K 83 6.83 4.96 61.29 6.60 4.18 60.71 6.04 7.18 62.21 6.73 8.14 62.53 6.41 6.34 60.99 5.23 6.13 60.03 3 0 21.85-999 ?-999 ?-999 ? O1 SO4 K 507 mGLY.K 84 4.95 6.82 62.89 4.47 6.03 62.53 4.62 6.72 65.31 4.09 5.61 65.33 4.54 7.57 64.06-999.99-999.99-999.99 1 0 23.55-999 ?-999 ?-999 ? O4 SO4 L 508 mTHR.K 85 5.27 7.22 66.36 5.65 8.14 66.21 5.36 7.33 68.86 5.74 8.50 68.84 5.41 6.46 67.60 6.73 5.67 67.62 2 0 23.87-999 ?-999 ?-999 ? O1 SO4 K 507 mHIS.K 86 4.91 6.73 69.95 4.63 5.78 69.80 6.20 7.95 71.58 6.39 9.16 71.74 4.81 7.41 71.24 4.38 6.40 72.31 3 0 26.41-999 ?-999 ?-999 ? O1 SO4 K 507 mARG.K 87 7.16 7.04 71.69 6.83 6.10 71.56 9.41 6.33 71.26 8.89 5.36 70.71 8.55 7.37 71.99 8.81 7.33 73.50 2 0 26.01-999 ?-999 ?-999 ? O1 SO4 K 507 mALA.K 88 10.72 6.54 71.25 11.02 7.36 71.74 12.35 4.68 71.54 12.74 5.08 72.63 11.62 5.61 70.57 12.63 6.39 69.74 2 0 23.56-999 ?-999 ?-999 ? O1 SO4 K 507 mGLN.K 89 12.52 3.43 71.11 12.15 3.25 70.20 14.69 2.51 71.57 15.15 1.91 70.60 13.21 2.44 71.92 12.65 1.05 71.61 2 0 21.73-999 ?-999 ?-999 ? O1 SO4 K 507 mVAL^K 90 15.44 3.26 72.38 14.95 3.67 73.14 17.74 2.52 72.98 17.88 2.71 74.19 16.87 3.45 72.15 17.27 4.90 72.45 3 0 22.95-999 ?-999 ?-999 ? O3 SO4 K 507 mALA^K 91 18.34 1.53 72.33 18.14 1.49 71.35 20.69 0.95 72.85 21.14 1.23 71.74 19.21 0.60 73.03 18.94 -0.83 72.55 2 0 20.24-999 ?-999 ?-999 ? CL CL K 610 mARG^K 92 21.42 0.95 73.95 20.90 0.71 74.77 23.57 0.09 73.29 23.24 -1.07 73.54 22.84 1.25 73.96 23.29 1.39 75.42 2 0 18.39-999 ?-999 ?-999 ? CL CL I 604 mVAL~K 93 24.53 0.38 72.42 24.69 1.36 72.28 26.12 -1.47 72.73 26.23 -2.69 72.63 25.27 -0.68 71.74 26.18 -0.12 70.60 3 0 14.92-999 ?-999 ?-999 ? CL CL I 604 mLYS~K 94 26.73 -0.77 73.69 26.58 0.22 73.65 26.67 -2.45 75.45 27.07 -3.60 75.65 27.53 -1.44 74.70 28.10 -0.44 75.72 2 0 13.62-999 ?-999 ?-999 ? CL CL I 604 mASP~K 95 25.48 -2.02 75.86 25.27 -1.07 75.63 24.07 -4.06 75.76 23.74 -5.11 76.30 24.58 -2.89 76.59 23.41 -2.08 77.16 2 0 15.60-999 ?-999 ?-999 ? CL CL I 604 mLEU~K 96 23.98 -3.89 74.44 24.25 -2.99 74.10 24.63 -6.02 73.45 24.36 -7.21 73.31 23.52 -4.99 73.60 23.09 -4.48 72.21 3 0 14.43-999 ?-999 ?-999 ? CL CL I 604 mLEU~K 97 25.86 -5.54 73.47 25.93 -4.55 73.58 27.15 -7.33 74.56 27.26 -8.54 74.42 27.02 -6.42 73.34 28.30 -5.60 73.18 3 0 10.75-999 ?-999 ?-999 ? CL CL I 604 mGLU~K 98 27.14 -6.73 75.75 27.05 -5.74 75.71 26.25 -8.63 77.07 26.60 -9.77 77.38 27.26 -7.49 76.99 27.09 -6.57 78.20 2 0 12.00-999 ?-999 ?-999 ? CL CL I 604 mGLU~K 99 24.99 -8.33 76.77 24.85 -7.37 76.52 24.18 -10.51 75.89 24.08 -11.66 76.31 23.92 -9.32 76.81 22.60 -8.68 76.40 2 0 12.10-999 ?-999 ?-999 ? CL CL K 610 mVAL~K 100 24.52 -10.21 74.63 24.56 -9.23 74.44 26.06 -12.03 73.94 26.15 -13.22 73.62 24.79 -11.24 73.64 24.89 -10.62 72.22 3 0 8.95-999 ?-999 ?-999 ? CL CL K 610 mARG~K 101 27.03 -11.37 74.55 26.83 -10.41 74.74 28.09 -12.89 76.15 28.56 -12.47 77.23 28.29 -12.02 74.91 29.37 -10.97 75.19 2 0 9.61-999 ?-999 ?-999 ? CL CL I 604 mASP.L 4 14.80 24.68 39.92 14.44 25.54 39.54 15.89 23.65 41.89 15.24 23.34 42.88 15.33 23.40 40.49 16.42 22.82 39.57 2 0 14.79-999 ?-999 ?-999 ? O2 SO4 L 508 mLEU.L 5 17.09 24.23 41.98 17.51 24.45 41.10 17.93 25.98 43.52 18.63 26.35 44.46 17.69 24.50 43.28 19.03 23.76 43.44 3 0 13.84-999 ?-999 ?-999 ? O2 SO4 L 508 mSER.L 6 17.33 26.82 42.69 16.75 26.39 42.00 16.73 28.94 43.91 17.04 30.07 44.29 17.54 28.25 42.82 17.29 28.94 41.47 2 0 13.49-999 ?-999 ?-999 ? O2 SO4 L 508 mGLY.L 7 15.70 28.28 44.42 15.54 27.36 44.04 15.30 28.51 46.88 16.34 27.92 47.08 14.89 28.90 45.46-999.99-999.99-999.99 1 0 9.76-999 ?-999 ?-999 ? O2 SO4 L 508 mTHR.L 8 14.46 28.85 47.86 13.64 29.34 47.55 15.02 27.04 49.42 14.43 26.20 48.74 14.74 28.53 49.25 13.54 28.89 50.16 2 0 7.04-999 ?-999 ?-999 ? O3 SO4 L 508 mTRP^L 9 15.94 26.71 50.32 16.37 27.48 50.78 15.69 24.96 51.95 15.74 25.76 52.89 16.26 25.32 50.59 17.77 25.10 50.62 3 0 8.55-999 ?-999 ?-999 ? O3 SO4 L 508 mTYR^L 10 15.15 23.75 52.06 15.16 23.21 51.22 15.42 22.07 53.77 15.65 21.15 52.99 14.60 23.28 53.33 13.12 22.94 53.15 3 0 -7.97-999 ?-999 ?-999 ? O3 SO4 L 508s mVAL^L 11 15.88 22.11 55.01 15.61 22.93 55.52 16.28 20.75 57.00 15.57 21.53 57.63 16.70 21.05 55.56 18.20 21.45 55.61 3 0 11.14-999 ?-999 ?-999 ? O3 SO4 L 508 mLEU^L 12 16.73 19.61 57.51 17.28 19.06 56.88 17.64 19.64 59.72 18.79 19.50 59.30 16.45 19.23 58.88 16.24 17.72 58.99 3 0 13.28-999 ?-999 ?-999 ? O3 SO4 L 508 mGLU^L 13 17.34 20.16 60.90 16.36 20.22 61.08 17.81 20.33 63.24 16.60 20.39 63.47 18.35 20.61 61.84 18.61 22.12 61.65 2 0 14.79-999 ?-999 ?-999 ? O3 SO4 L 508 mGLY.L 14 18.69 19.98 64.17 19.64 19.91 63.85 18.70 20.95 66.29 18.16 22.03 66.07 18.26 19.72 65.53-999.99-999.99-999.99 1 0 17.50-999 ?-999 ?-999 ? O3 SO4 L 508 mASP.L 15 19.68 20.82 67.17 20.02 19.89 67.30 21.12 22.70 66.90 21.84 22.05 66.14 20.17 21.99 67.86 20.89 21.61 69.15 2 0 19.09-999 ?-999 ?-999 ? O3 SO4 L 508 mPRO.L 16 21.12 24.04 66.91 20.47 24.44 67.57 23.26 24.16 65.61 24.17 23.94 66.43 21.97 24.85 66.04 22.21 26.10 66.88 3 0 18.02-999 ?-999 ?-999 ? O3 SO4 L 508 mGLY.L 17 23.34 23.81 64.33 22.54 24.04 63.78 24.36 21.64 63.67 25.17 21.00 62.99 24.52 23.14 63.82-999.99-999.99-999.99 1 0 19.08-999 ?-999 ?-999 ? O3 SO4 L 508 mGLU.L 18 23.33 21.07 64.29 22.76 21.70 64.82 22.23 19.36 62.97 21.04 19.63 62.98 23.09 19.63 64.19 22.37 19.10 65.43 2 0 19.66-999 ?-999 ?-999 ? O3 SO4 L 508 mHIS.L 19 22.84 18.83 61.93 23.82 18.66 62.06 21.95 17.05 60.53 22.78 16.27 60.99 22.12 18.54 60.70 22.89 19.07 59.50 3 0 17.99-999 ?-999 ?-999 ? O3 SO4 L 508 mLEU.L 20 20.87 16.67 59.86 20.27 17.41 59.55 21.61 14.71 58.59 21.63 15.15 57.44 20.62 15.26 59.62 19.19 15.05 59.11 3 0 18.87-999 ?-999 ?-999 ? O3 SO4 L 508 mVAL^L 21 22.44 13.77 59.02 22.34 13.55 59.99 23.09 11.66 58.22 22.86 11.14 59.31 23.41 13.14 58.14 24.87 13.35 58.62 3 0 21.81-999 ?-999 ?-999 ? O3 SO4 L 508 mVAL^L 22 23.04 10.98 57.08 23.19 11.52 56.25 23.87 8.91 56.25 24.34 9.49 55.28 22.79 9.55 57.11 21.35 9.16 56.57 3 0 23.02-999 ?-999 ?-999 ? CL CL K 609 mGLU^L 23 24.31 7.73 56.65 23.89 7.36 57.48 24.71 5.93 55.08 24.16 4.98 55.64 25.33 7.06 55.88 26.44 6.54 56.81 2 0 21.16-999 ?-999 ?-999 ? CL CL K 609 mALA^L 24 24.75 6.08 53.77 25.17 6.94 53.48 24.98 5.32 51.51 25.66 6.32 51.35 24.24 5.08 52.84 22.74 5.25 52.65 2 0 19.12-999 ?-999 ?-999 ? CL CL K 609 mLEU.L 25 24.84 4.37 50.58 24.27 3.60 50.88 26.97 4.60 49.35 27.59 5.16 48.44 25.46 4.46 49.27 24.89 5.66 48.50 3 0 19.74-999 ?-999 ?-999 ? CL CL K 609 mGLY.L 26 27.55 4.09 50.43 26.92 3.66 51.08 29.48 5.55 50.98 30.67 5.84 50.87 28.99 4.16 50.61-999.99-999.99-999.99 1 0 20.59-999 ?-999 ?-999 ? CL CL K 609 mGLU^L 27 28.57 6.41 51.43 27.64 6.04 51.49 28.12 8.36 52.96 27.26 7.70 53.54 28.93 7.78 51.81 28.77 8.69 50.60 2 0 23.45-999 ?-999 ?-999 ? CL CL K 609 mARG^L 28 28.41 9.61 53.26 29.16 9.98 52.71 26.90 11.38 53.51 27.44 12.20 52.76 27.73 10.38 54.29 28.74 11.13 55.18 2 0 25.11-999 ?-999 ?-999 ? CL CL K 609 mLEU^L 29 25.58 11.29 53.66 25.28 10.58 54.30 23.87 13.08 53.87 23.76 12.84 55.08 24.66 12.17 52.95 23.66 11.33 52.17 3 0 22.96-999 ?-999 ?-999 ? O3 SO4 L 508 mSER^L 30 23.33 14.14 53.29 23.56 14.24 52.32 21.31 15.23 53.03 21.29 14.63 51.97 22.47 15.06 54.00 23.16 16.39 54.26 2 0 19.32-999 ?-999 ?-999 ? O3 SO4 L 508 mGLY^L 31 20.32 16.04 53.38 20.41 16.51 54.26 18.77 17.60 52.30 18.98 18.44 53.17 19.22 16.18 52.46-999.99-999.99-999.99 1 0 16.45-999 ?-999 ?-999 ? O3 SO4 L 508 mILE^L 32 18.17 17.88 51.15 18.13 17.10 50.52 16.27 18.95 50.19 16.07 17.97 49.47 17.62 19.19 50.84 18.51 20.00 49.87 3 0 13.37-999 ?-999 ?-999 ? O3 SO4 L 508 mTRP.L 33 15.32 19.84 50.47 15.62 20.56 51.10 13.69 21.14 49.33 14.18 22.15 49.83 13.99 19.77 49.92 12.98 19.38 51.00 3 0 10.78-999 ?-999 ?-999 ? O2 SO4 L 508 mTHR.L 34 12.89 21.16 48.27 12.53 20.26 48.01 11.31 23.11 48.02 11.02 24.19 47.54 12.57 22.39 47.58 12.49 22.13 46.06 2 0 8.92-999 ?-999 ?-999 ? O2 SO4 L 508 mSER~L 35 10.56 22.52 48.94 10.89 21.63 49.26 9.26 22.86 50.91 9.71 21.81 51.34 9.36 23.17 49.44 8.12 22.64 48.73 2 0 6.10-999 ?-999 ?-999 ? O2 SO4 L 508 mARG~L 36 8.66 23.76 51.67 8.35 24.58 51.18 7.67 22.29 53.34 8.00 21.47 54.21 8.49 23.56 53.10 7.78 24.76 53.73 2 0 -4.91-999 ?-999 ?-999 ? O2 SO4 L 508s mGLU~L 37 6.61 22.14 52.55 6.51 22.88 51.89 6.43 19.69 52.46 6.28 18.78 53.28 5.70 21.02 52.64 4.59 21.19 51.58 2 0 7.69-999 ?-999 ?-999 ? O2 SO4 L 508 mLEU~L 38 7.21 19.58 51.39 7.23 20.39 50.80 8.87 17.97 52.30 9.00 16.80 52.63 7.97 18.36 51.13 8.82 18.52 49.87 3 0 10.07-999 ?-999 ?-999 ? O2 SO4 L 508 mALA~L 39 9.50 18.96 52.93 9.30 19.87 52.58 9.62 18.29 55.30 10.03 17.40 56.04 10.40 18.68 54.05 11.26 19.90 54.34 2 0 10.15-999 ?-999 ?-999 ? O2 SO4 L 508 mGLU~L 40 8.50 18.97 55.53 8.29 19.66 54.84 7.06 17.30 56.58 6.75 16.67 57.59 7.68 18.69 56.69 6.60 19.77 56.82 2 0 10.48-999 ?-999 ?-999 ? O4 SO4 L 508 mALA~L 41 6.91 16.82 55.34 7.21 17.43 54.61 7.36 14.47 55.59 7.03 13.54 56.32 6.35 15.49 55.11 6.07 15.29 53.62 2 0 13.27-999 ?-999 ?-999 ? O2 SO4 L 508 mPHE~L 42 8.61 14.66 55.16 8.73 15.46 54.57 9.90 13.79 57.06 10.08 12.75 57.68 9.70 13.77 55.54 11.00 14.18 54.86 3 0 15.06-999 ?-999 ?-999 ? O2 SO4 L 508 mLEU~L 43 9.88 14.98 57.65 9.73 15.75 57.02 8.94 14.37 59.81 9.16 13.79 60.87 10.06 15.12 59.09 10.04 16.60 59.51 3 0 14.82-999 ?-999 ?-999 ? O4 SO4 L 508 mALA~L 44 7.75 14.36 59.21 7.72 14.86 58.34 6.74 12.16 59.73 5.98 11.45 60.39 6.60 13.68 59.79 5.32 14.11 59.08 2 0 16.14-999 ?-999 ?-999 ? O4 SO4 L 508 mHIS.L 45 7.70 11.68 58.95 8.23 12.38 58.48 9.13 9.80 59.62 9.38 8.61 59.77 7.93 10.24 58.80 8.19 9.87 57.34 3 0 19.19-999 ?-999 ?-999 ? O4 SO4 L 508 mHIS.L 46 9.89 10.77 60.12 9.57 11.70 59.93 11.12 11.23 62.20 11.82 12.23 62.32 11.07 10.45 60.90 12.32 10.72 60.04 3 0 19.92-999 ?-999 ?-999 ? O4 SO4 L 508 mPRO.L 47 10.35 10.77 63.20 9.84 9.95 62.95 11.36 10.89 65.46 12.05 9.93 65.15 10.26 11.38 64.53 8.88 10.92 65.03 3 0 20.44-999 ?-999 ?-999 ? O4 SO4 L 508 mHIS.L 48 11.51 11.56 66.59 10.89 12.34 66.68 13.95 11.38 67.23 14.84 10.83 67.88 12.49 11.18 67.60 12.23 9.73 68.01 3 0 22.67-999 ?-999 ?-999 ? O4 SO4 L 508 mLEU.L 49 14.22 12.16 66.19 13.41 12.53 65.73 15.96 13.85 66.24 17.08 14.33 66.00 15.59 12.43 65.80 15.76 12.27 64.28 3 0 21.59-999 ?-999 ?-999 ? O3 SO4 L 508 mGLY.L 50 15.01 14.51 66.90 14.16 14.00 67.02 15.32 16.90 66.31 15.88 17.99 66.52 15.21 15.86 67.40-999.99-999.99-999.99 1 0 19.96-999 ?-999 ?-999 ? O3 SO4 L 508 mMETL 51 14.78 16.58 65.14 14.34 15.69 65.12 13.66 18.42 63.85 12.54 18.11 64.29 14.86 17.48 64.01 15.06 16.67 62.72 2 0 16.52-999 ?-999 ?-999 ? O3 SO4 L 508 mARG^L 52 13.92 19.55 63.21 14.88 19.64 62.93 13.27 21.11 61.55 14.44 21.24 61.22 12.91 20.57 62.93 13.00 21.70 63.96 2 0 13.08-999 ?-999 ?-999 ? O3 SO4 L 508 mVAL^L 53 12.26 21.41 60.73 11.35 21.24 61.10 13.14 23.33 59.52 12.71 24.15 60.33 12.53 21.94 59.40 11.25 22.04 58.54 3 0 9.75-999 ?-999 ?-999 ? O3 SO4 L 508 mSER^L 54 14.15 23.59 58.70 14.40 22.84 58.09 14.87 25.42 57.28 15.09 24.67 56.33 14.83 24.88 58.71 16.24 24.70 59.27 2 0 8.49-999 ?-999 ?-999 ? O3 SO4 L 508 mALA^L 55 14.66 26.72 57.12 14.50 27.22 57.97 15.97 28.11 55.55 16.40 28.91 56.38 14.67 27.34 55.80 13.48 28.27 55.65 2 0 5.90-999 ?-999 ?-999 ? O3 SO4 L 508 mLEU^L 56 16.59 27.86 54.40 16.14 27.17 53.84 17.39 29.41 52.83 17.49 29.00 51.68 17.82 28.55 54.01 18.88 27.53 53.58 3 0 8.38-999 ?-999 ?-999 ? O3 SO4 L 508 mGLU.L 57 16.89 30.60 53.13 16.90 30.83 54.11 17.40 32.36 51.38 17.17 32.75 50.24 16.39 31.49 52.10 15.26 32.37 52.66 2 0 7.44-999 ?-999 ?-999 ? O3 SO4 L 508 mSER~L 58 18.53 32.64 52.02 18.62 32.23 52.92 20.77 32.74 50.94 20.97 31.59 51.30 19.54 33.50 51.39 19.97 34.59 52.37 2 0 11.15-999 ?-999 ?-999 ? O3 SO4 L 508 mARG~L 59 21.61 33.41 50.17 21.34 34.34 49.93 23.76 32.54 50.92 24.45 31.53 50.99 22.82 32.76 49.73 23.56 33.59 48.69 2 0 14.38-999 ?-999 ?-999 ? O3 SO4 L 508 mALA~L 60 23.78 33.49 51.86 23.17 34.26 51.68 24.32 32.08 53.81 25.22 31.34 54.18 24.63 33.37 53.04 24.45 34.60 53.96 2 0 15.11-999 ?-999 ?-999 ? CL CL G 605 mLEU~L 61 23.04 31.83 54.05 22.39 32.51 53.70 22.93 29.38 53.98 23.27 28.33 54.54 22.65 30.63 54.79 21.17 30.70 55.18 3 0 13.27-999 ?-999 ?-999 ? O3 SO4 L 508 mLYS~L 62 22.80 29.48 52.66 22.50 30.37 52.33 24.56 28.04 51.90 24.95 26.88 52.02 23.07 28.34 51.80 22.69 28.67 50.36 2 0 13.79-999 ?-999 ?-999 ? O3 SO4 L 508 mGLU~L 63 25.37 29.09 51.87 24.88 29.96 51.77 27.25 28.34 53.29 28.04 27.39 53.31 26.82 28.98 51.98 27.46 30.37 51.88 2 0 17.45-999 ?-999 ?-999 ? O3 SO4 L 508 mALA~L 64 26.74 28.89 54.39 26.13 29.66 54.22 26.68 26.91 55.82 27.41 26.11 56.40 27.06 28.38 55.72 26.32 29.19 56.78 2 0 17.70-999 ?-999 ?-999 ? O3 SO4 L 508 mTYR~L 65 25.53 26.55 55.25 25.03 27.30 54.81 26.10 24.29 54.54 26.52 23.26 55.06 25.09 25.17 55.28 23.70 25.04 54.64 3 0 16.23-999 ?-999 ?-999 ? O3 SO4 L 508 mLEU~L 66 26.48 24.69 53.33 26.08 25.56 53.02 28.74 23.79 53.30 29.40 22.75 53.26 27.42 23.90 52.56 27.64 24.50 51.15 3 0 18.80-999 ?-999 ?-999 ? O3 SO4 L 508 mARG~L 67 29.12 24.87 53.99 28.51 25.65 53.92 30.19 23.87 55.91 31.12 23.15 56.25 30.35 24.85 54.76 30.66 26.24 55.32 2 0 21.37-999 ?-999 ?-999 ? O3 SO4 L 508 mALA~L 68 29.01 23.86 56.53 28.35 24.52 56.17 28.89 21.51 57.10 29.55 20.69 57.74 28.73 22.94 57.62 27.32 23.15 58.15 2 0 20.64-999 ?-999 ?-999 ? O3 SO4 L 508 mLEU~L 69 28.31 21.22 55.94 27.80 21.97 55.51 29.90 19.54 55.23 30.31 18.41 55.49 28.43 19.88 55.39 27.72 19.78 54.03 3 0 21.24-999 ?-999 ?-999 ? O3 SO4 L 508 mGLY~L 70 30.70 20.51 54.81 30.25 21.39 54.62 32.72 19.84 56.01 33.41 18.83 56.10 32.13 20.27 54.67-999.99-999.99-999.99 1 0 24.42-999 ?-999 ?-999 ? O3 SO4 L 508 mMETL 71 32.44 20.61 57.05 31.85 21.40 56.83 32.45 18.95 58.88 33.12 18.29 59.68 32.95 20.31 58.38 32.53 21.41 59.37 2 0 23.23-999 ?-999 ?-999 ? CL CL B 607 mLEU~L 72 31.28 18.54 58.39 30.87 19.19 57.74 31.08 16.10 57.88 30.61 14.98 58.08 30.66 17.28 58.76 29.13 17.41 58.72 3 0 22.84-999 ?-999 ?-999 ? CL CL B 607 mGLN.L 73 31.95 16.34 56.91 32.26 17.29 56.85 31.31 14.74 55.11 31.30 13.56 54.77 32.42 15.28 56.02 32.96 14.11 56.84 2 0 25.16-999 ?-999 ?-999 ? CL CL B 607 mVAL.L 74 30.36 15.60 54.74 30.47 16.52 55.09 29.64 15.46 52.43 29.84 16.61 52.06 29.27 15.16 53.88 27.95 15.87 54.26 3 0 24.36-999 ?-999 ?-999 ? O3 SO4 L 508 mGLU.L 75 29.72 14.41 51.63 29.50 13.54 52.09 28.95 14.86 49.25 29.17 15.51 48.22 30.08 14.51 50.21 30.70 13.18 49.74 2 0 25.66-999 ?-999 ?-999 ? O3 SO4 L 508 mALA^L 76 27.74 14.39 49.54 27.69 13.86 50.39 25.33 14.89 49.45 25.28 14.67 50.66 26.61 14.66 48.67 26.42 13.49 47.71 2 0 23.17-999 ?-999 ?-999 ? O3 SO4 L 508 mVAL^L 77 24.31 15.37 48.75 24.50 15.55 47.78 21.93 15.08 48.47 22.00 15.17 47.24 23.02 15.62 49.37 22.78 17.13 49.62 3 0 19.81-999 ?-999 ?-999 ? O3 SO4 L 508 mMETL 78 20.92 14.48 49.09 20.99 14.45 50.09 18.76 15.05 48.25 18.38 15.63 49.27 19.81 13.95 48.34 19.26 12.72 49.05 2 0 19.09-999 ?-999 ?-999 ? O2 SO4 L 508 mVAL^L 79 18.31 15.34 47.04 18.68 14.78 46.30 15.91 15.88 46.78 15.60 15.00 45.99 17.34 16.41 46.84 17.65 17.20 45.54 3 0 16.16-999 ?-999 ?-999 ? O2 SO4 L 508 mASP.L 80 15.05 16.42 47.64 15.45 17.12 48.23 13.43 14.52 47.89 12.63 13.93 47.18 13.65 16.01 47.70 12.89 16.42 46.43 2 0 14.37-999 ?-999 ?-999 ? O2 SO4 L 508 mTYR.L 81 14.14 13.92 48.84 14.77 14.50 49.34 12.55 12.24 49.60 12.07 12.93 50.50 13.96 12.50 49.08 14.94 11.98 50.12 3 0 17.28-999 ?-999 ?-999 ? O2 SO4 L 508 mARG.L 82 11.90 11.23 49.03 12.40 10.77 48.29 10.38 9.38 49.19 11.03 8.83 48.31 10.56 10.87 49.47 9.50 11.68 48.72 2 0 17.92-999 ?-999 ?-999 ? O2 SO4 L 508 mPRO.L 83 9.49 8.72 49.95 9.03 9.25 50.65 8.93 7.06 48.26 9.12 5.97 47.72 9.27 7.29 49.72 8.10 6.98 50.65 3 0 21.28-999 ?-999 ?-999 ? O2 SO4 L 508 mGLY.L 84 8.42 8.12 47.62 8.32 8.94 48.19 9.00 7.23 45.38 10.16 7.03 45.76 8.06 8.08 46.22-999.99-999.99-999.99 1 0 21.18-999 ?-999 ?-999 ? O2 SO4 L 508 mTHR.L 85 8.51 6.75 44.25 7.56 7.02 44.07 10.37 6.63 42.56 11.42 6.97 43.11 9.29 5.90 43.36 8.36 5.13 42.39 2 0 24.22-999 ?-999 ?-999 ? O2 SO4 L 508 mHIS.L 86 10.09 6.87 41.28 9.18 6.57 41.00 12.47 7.13 40.78 12.74 5.95 41.03 11.04 7.53 40.40 10.86 9.06 40.40 3 0 24.20-999 ?-999 ?-999 ? O2 SO4 L 508 mARG.L 87 13.38 8.09 40.85 13.03 9.01 40.64 15.26 8.74 42.29 14.53 9.63 42.74 14.76 7.80 41.20 15.65 7.94 39.97 2 0 24.35-999 ?-999 ?-999 ? O2 SO4 L 508 mALA.L 88 16.49 8.52 42.74 16.96 7.75 42.31 18.00 10.38 43.13 18.89 10.03 42.35 17.07 9.36 43.77 17.85 8.52 44.78 2 0 22.74-999 ?-999 ?-999 ? O2 SO4 L 508 mGLN.L 89 17.78 11.65 43.44 17.00 11.80 44.06 19.66 13.06 43.97 19.33 13.49 45.08 18.61 12.70 42.92 17.75 13.90 42.51 2 0 21.15-999 ?-999 ?-999 ? O2 SO4 L 508 mVAL^L 90 20.92 12.84 43.63 21.03 12.48 42.70 22.98 14.14 43.95 23.57 13.93 42.88 22.03 13.10 44.53 22.82 11.80 44.81 3 0 22.18-999 ?-999 ?-999 ? O2 SO4 L 508 mALA^L 91 23.13 15.26 44.65 22.59 15.29 45.49 25.27 16.34 45.07 25.20 16.25 46.30 24.01 16.33 44.22 23.31 17.68 44.35 2 0 21.65-999 ?-999 ?-999 ? O2 SO4 L 508 mARG^L 92 26.41 16.46 44.41 26.32 16.52 43.42 27.79 17.86 45.80 27.40 18.88 45.22 27.68 16.50 45.11 28.84 16.33 44.12 2 0 23.95-999 ?-999 ?-999 ? O3 SO4 L 508 mVAL~L 93 28.30 17.87 47.02 28.55 16.98 47.39 29.44 19.98 46.96 29.35 21.21 46.96 28.46 19.13 47.74 28.97 18.88 49.17 3 0 22.41-999 ?-999 ?-999 ? O3 SO4 L 508 mLYS~L 94 30.36 19.32 46.28 30.30 18.32 46.37 30.67 20.89 44.45 31.03 22.06 44.29 31.36 20.00 45.47 32.24 18.96 44.76 2 0 25.24-999 ?-999 ?-999 ? O3 SO4 L 508 mASP~L 95 29.66 20.35 43.78 29.46 19.40 44.03 27.99 22.14 43.36 27.81 23.21 42.77 28.93 21.09 42.77 28.13 20.14 41.87 2 0 23.87-999 ?-999 ?-999 ? O3 SO4 L 508 mLEU~L 96 27.39 21.85 44.51 27.60 20.95 44.89 27.30 24.04 45.54 26.78 25.16 45.58 26.49 22.82 45.11 25.77 22.20 46.31 3 0 20.22-999 ?-999 ?-999 ? O3 SO4 L 508 mLEU~L 97 28.58 23.83 45.83 28.87 22.88 45.75 29.59 25.94 45.09 29.73 27.15 45.32 29.47 24.93 46.22 30.87 24.42 46.55 3 0 21.85-999 ?-999 ?-999 ? O3 SO4 L 508 mGLU~L 98 29.56 25.43 43.87 29.44 24.44 43.84 28.32 26.76 42.26 28.17 27.90 41.83 29.69 26.26 42.69 30.33 25.43 41.57 2 0 23.30-999 ?-999 ?-999 ? O3 SO4 L 508 mGLU~L 99 27.31 25.90 42.37 27.56 25.00 42.72 25.51 27.48 42.84 24.97 28.44 42.31 25.96 26.29 42.00 24.99 25.12 42.24 2 0 20.54-999 ?-999 ?-999 ? O3 SO4 L 508 mVAL~L 100 25.73 27.40 44.15 26.19 26.55 44.43 25.93 29.83 44.72 25.45 30.85 45.21 25.33 28.45 45.07 25.69 28.05 46.53 3 0 18.15-999 ?-999 ?-999 ? O3 SO4 L 508 mARG~L 101 26.95 29.85 43.87 27.25 28.94 43.56 26.59 31.95 42.61 26.78 33.15 42.45 27.58 31.10 43.43 28.79 30.81 42.54 2 0 20.97-999 ?-999 ?-999 ? O3 SO4 L 508 mARG~L 102 25.56 31.32 42.07 25.53 30.34 42.26 23.42 32.57 42.11 22.50 33.18 41.58 24.58 32.03 41.27 24.00 31.12 40.19 2 0 19.85-999 ?-999 ?-999 ? O3 SO4 L 508 mALA~L 103 23.47 32.33 43.42 24.28 31.82 43.71 22.74 34.11 45.01 21.84 34.67 45.67 22.41 32.78 44.32 22.14 31.70 45.36 2 0 16.43-999 ?-999 ?-999 ? O3 SO4 L 508