REMARK SOURCE hebe.pdb 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 >LEU.A 5 40.62 37.79 85.83 40.36 35.68 86.13 40.49 36.73 85.98 3 0 14.85 -999 ? O4 SO4 A 501 >SER.A 6 40.72 42.45 85.01 41.02 42.88 82.62 40.87 42.67 83.82 2 0 13.20 -999 ? O4 SO4 A 501 >GLY.A 7 37.10 43.59 84.78 37.33 43.02 85.26 37.21 43.30 85.02 1 0 8.97 -999 ? O4 SO4 A 501 >THR.A 8 34.07 43.05 86.99 32.26 44.19 87.34 33.17 43.62 87.17 2 0 4.58 -999 ? O4 SO4 A 501 >TRP^A 9 36.35 39.11 88.05 38.43 37.61 91.03 37.39 38.36 89.54 3 0 12.14 -999 ? O4 SO4 A 501 >TYR^A 10 29.26 39.31 86.12 29.49 41.85 84.98 29.37 40.58 85.55 3 0 -4.73 -999 ? O4 SO4 A 501s >VAL^A 11 29.38 35.34 90.75 30.67 36.20 92.27 30.02 35.77 91.51 3 0 11.18 -999 ? O3 SO4 A 501 >LEU^A 12 26.30 31.86 91.84 25.49 31.25 89.94 25.89 31.56 90.89 3 0 14.22 -999 ? O3 SO4 A 501 >GLU^A 13 26.36 36.24 95.91 26.40 37.91 97.22 26.38 37.07 96.57 2 0 12.80 -999 ? O3 SO4 A 501 >GLY.A 14 22.75 31.97 97.85 23.30 32.54 98.30 23.03 32.25 98.07 1 0 17.64 -999 ? O3 SO4 A 501 >ASP.A 15 22.83 30.81 102.57 20.99 29.78 102.52 21.91 30.30 102.55 2 0 22.71 -999 ? O3 SO4 A 501 >PRO.A 16 23.97 35.38 104.14 25.01 33.95 102.79 24.49 34.66 103.47 3 0 19.05 -999 ? CL CL F 601 >GLY.A 17 29.06 32.88 102.02 28.34 32.67 101.63 28.70 32.78 101.83 1 0 16.04 -999 ? CL CL F 601 >GLU.A 18 25.49 28.36 99.67 23.50 27.67 99.91 24.49 28.02 99.79 2 0 22.10 -999 ? O3 SO4 A 501 >HIS.A 19 30.07 31.82 97.02 30.48 33.56 98.13 30.28 32.69 97.58 3 0 16.89 -999 ? CL CL F 601 >LEU.A 20 27.33 27.24 92.89 25.96 25.94 91.86 26.64 26.59 92.38 3 0 18.31 -999 ? CL CL B 607 >VAL^A 21 30.71 24.64 95.08 32.19 24.74 96.71 31.45 24.69 95.90 3 0 18.03 -999 ? CL CL B 607 >VAL^A 22 31.10 21.39 93.20 31.23 21.00 91.04 31.16 21.20 92.12 3 0 13.32 -999 ? CL CL B 607 >GLU^A 23 33.58 18.38 96.47 33.11 17.45 98.30 33.35 17.91 97.39 2 0 17.65 -999 ? CL CL B 607 >ALA^A 24 34.80 17.16 90.72 34.03 17.79 89.57 34.41 17.48 90.15 2 0 9.07 -999 ? CL CL B 607 >LEU.A 25 38.66 17.94 88.85 38.12 18.56 86.84 38.39 18.25 87.84 3 0 7.84 -999 ? CL CL B 607 >GLY.A 26 40.53 16.31 92.36 40.08 16.93 92.32 40.31 16.62 92.34 1 0 12.39 -999 ? CL CL B 607 >GLU^A 27 41.21 20.31 93.46 40.26 21.04 91.71 40.74 20.68 92.59 2 0 12.88 -999 ? CL CL B 607 >ARG^A 28 35.99 21.27 99.22 33.27 22.42 100.08 34.63 21.84 99.65 2 0 20.47 -999 ? CL CL B 607 >LEU^A 29 35.62 23.76 91.39 37.10 22.69 90.25 36.36 23.23 90.82 3 0 12.50 -999 ? CL CL B 607 >SER^A 30 33.27 27.32 92.35 32.12 29.11 93.46 32.69 28.22 92.91 2 0 18.34 -999 ? O3 SO4 A 501 >GLY^A 31 32.58 29.60 89.40 32.55 30.06 90.06 32.56 29.83 89.73 1 0 16.67 -999 ? O4 SO4 A 501 >ILE^A 32 34.72 33.65 88.76 35.54 34.54 89.57 35.13 34.10 89.17 3 0 13.59 -999 ? O4 SO4 A 501 >TRP.A 33 30.10 32.63 83.47 29.17 30.63 86.72 29.64 31.63 85.10 3 0 13.44 -999 ? O1 SO4 A 501 >THR.A 34 33.48 37.71 83.11 35.35 37.83 82.01 34.41 37.77 82.56 2 0 10.69 -999 ? O4 SO4 A 501 >SER~A 35 30.14 38.31 81.37 28.75 38.06 79.40 29.45 38.18 80.38 2 0 8.57 -999 ? O1 SO4 A 501 >ARG~A 36 24.35 41.58 84.61 24.62 42.34 87.56 24.48 41.96 86.08 2 0 -3.39 -999 ? O3 SO4 A 501s >GLU~A 37 25.33 36.48 77.63 23.26 36.08 77.57 24.30 36.28 77.60 2 0 11.23 -999 ? O1 SO4 A 501 >LEU~A 38 28.59 33.71 80.56 29.48 33.23 78.66 29.04 33.47 79.61 3 0 12.40 -999 ? O1 SO4 A 501 >ALA~A 39 26.44 34.13 84.46 26.91 35.25 85.38 26.68 34.69 84.92 2 0 9.43 -999 ? O1 SO4 A 501 >GLU~A 40 22.34 37.33 84.42 21.47 39.11 83.67 21.90 38.22 84.05 2 0 7.24 -999 ? O1 SO4 A 501 >ALA~A 41 22.49 32.16 81.30 23.29 32.12 79.99 22.89 32.14 80.65 2 0 13.50 -999 ? O1 SO4 A 501 >PHE~A 42 25.73 28.62 85.29 26.25 26.54 87.11 25.99 27.58 86.20 3 0 16.35 -999 ? CL CL B 607 >LEU~A 43 21.65 32.04 87.10 20.81 32.37 89.06 21.23 32.21 88.08 3 0 13.85 -999 ? O1 SO4 A 501 >ALA~A 44 18.74 30.36 84.15 18.58 31.08 82.83 18.66 30.72 83.49 2 0 15.56 -999 ? O1 SO4 A 501 >HIS~A 45 20.52 26.88 81.18 20.38 27.81 79.31 20.45 27.34 80.25 3 0 18.61 -999 ? O1 SO4 A 501 >HIS.A 46 22.65 25.44 86.86 23.84 24.45 85.44 23.24 24.94 86.15 3 0 16.48 -999 ? CL CL B 607 >PRO.A 47 16.21 26.28 86.72 17.46 26.50 88.57 16.83 26.39 87.65 3 0 20.72 -999 ? O1 SO4 A 501 >HIS.A 48 14.34 24.16 91.05 13.04 24.05 89.40 13.69 24.11 90.22 3 0 24.70 -999 ? O1 SO4 A 501 >LEU.A 49 20.58 26.11 93.02 21.22 24.28 92.04 20.90 25.19 92.53 3 0 21.16 -999 ? CL CL B 607 >GLY.A 50 18.29 29.53 95.49 18.88 29.41 94.97 18.59 29.47 95.23 1 0 19.64 -999 ? O3 SO4 A 501 >MET?A 51 21.07 31.34 93.65 24.02 29.82 94.86 22.55 30.58 94.26 2 0 17.52 -999 ? O3 SO4 A 501 >ARG^A 52 20.81 37.38 95.09 22.23 36.70 97.71 21.52 37.04 96.40 2 0 14.49 -999 ? O3 SO4 A 501 >VAL^A 53 23.95 36.71 90.15 24.45 36.62 88.03 24.20 36.66 89.09 3 0 9.06 -999 ? O3 SO4 A 501 >SER^A 54 25.82 39.53 91.85 26.78 38.25 93.68 26.30 38.89 92.77 2 0 9.85 -999 ? O3 SO4 A 501 >ALA^A 55 28.55 41.78 90.47 28.22 42.88 89.46 28.38 42.33 89.97 2 0 4.08 -999 ? O3 SO4 A 501 >LEU^A 56 32.76 41.11 92.62 32.03 39.73 94.11 32.39 40.42 93.36 3 0 10.21 -999 ? O3 SO4 A 501 >GLU.A 57 31.24 46.50 89.97 29.62 46.27 91.33 30.43 46.39 90.65 2 0 5.85 -999 ? O3 SO4 A 501 >SER~A 58 35.77 46.44 93.81 34.81 48.11 95.29 35.29 47.27 94.55 2 0 12.32 -999 ? O4 SO4 A 501 >ARG~A 59 42.93 45.86 93.68 45.80 46.10 92.60 44.36 45.98 93.14 2 0 14.72 -999 ? CL CL F 601 >ALA~A 60 37.96 44.64 97.94 37.71 45.86 98.82 37.83 45.25 98.38 2 0 9.68 -999 ? CL CL F 601 >LEU~A 61 33.64 43.53 96.08 31.99 44.59 97.04 32.82 44.06 96.56 3 0 11.91 -999 ? O3 SO4 A 501 >LYS~A 62 36.72 40.39 94.88 37.90 42.60 89.08 37.31 41.50 91.98 2 0 10.66 -999 ? O4 SO4 A 501 >GLU~A 63 41.08 41.35 97.90 42.19 42.76 99.07 41.63 42.06 98.49 2 0 7.11 -999 ? CL CL F 601 >ALA~A 64 36.18 39.21 100.32 35.12 40.22 100.69 35.65 39.71 100.50 2 0 8.91 -999 ? CL CL F 601 >TYR~A 65 34.02 35.91 95.49 33.45 33.67 93.89 33.73 34.79 94.69 3 0 15.04 -999 ? O4 SO4 A 501 >LEU~A 66 39.25 35.29 96.69 39.47 35.40 94.56 39.36 35.35 95.62 3 0 12.24 -999 ? CL CL F 601 >ARG~A 67 40.54 37.61 102.82 38.71 38.79 104.97 39.62 38.20 103.90 2 0 4.36 -999 ? CL CL F 601 >ALA~A 68 35.24 33.12 101.77 33.88 33.71 101.38 34.56 33.41 101.57 2 0 12.10 -999 ? CL CL F 601 >LEU~A 69 36.41 30.78 97.66 35.06 30.86 96.00 35.73 30.82 96.83 3 0 15.27 -999 ? CL CL F 601 >GLY~A 70 39.48 30.01 100.68 38.72 29.93 101.02 39.10 29.97 100.85 1 0 12.66 -999 ? CL CL F 601 >MET?A 71 37.88 29.29 104.05 37.54 32.53 106.84 37.71 30.91 105.45 2 0 9.86 -999 ? CL CL F 601 >LEU~A 72 34.29 27.34 101.45 32.45 28.19 102.18 33.37 27.76 101.82 3 0 16.60 -999 ? CL CL F 601 >GLN.A 73 38.79 23.61 103.23 40.84 24.07 103.54 39.81 23.84 103.38 2 0 17.33 -999 ? CL CL F 601 >VAL.A 74 37.74 25.92 97.45 35.86 26.61 96.61 36.80 26.27 97.03 3 0 18.22 -999 ? CL CL F 601 >GLU.A 75 42.35 24.29 97.18 43.92 22.89 97.22 43.14 23.59 97.20 2 0 19.61 -999 ? CL CL B 607 >ALA^A 76 39.96 26.79 92.19 40.56 25.72 91.27 40.26 26.26 91.73 2 0 15.23 -999 ? CL CL B 607 >VAL^A 77 37.20 28.50 90.27 37.41 30.49 91.06 37.31 29.49 90.66 3 0 17.04 -999 ? CL CL B 607 >MET?A 78 35.90 27.86 86.78 35.39 24.21 86.17 35.64 26.03 86.48 2 0 10.09 -999 ? CL CL B 607 >VAL^A 79 36.06 30.97 84.62 37.73 32.35 84.60 36.89 31.66 84.61 3 0 16.04 -999 ? O4 SO4 A 501 >ASP.A 80 33.66 32.40 81.13 33.55 34.51 81.41 33.60 33.45 81.27 2 0 12.51 -999 ? O4 SO4 A 501 >TYR.A 81 31.17 25.81 83.59 30.43 23.15 83.21 30.80 24.48 83.40 3 0 10.48 -999 ? CL CL B 607 >ARG.A 82 30.09 29.80 77.51 31.99 29.65 75.11 31.04 29.72 76.31 2 0 15.69 -999 ? CL CL B 607 >PRO.A 83 26.08 24.15 78.95 28.18 24.49 78.26 27.13 24.32 78.60 3 0 12.51 -999 ? CL CL B 607 >GLY.A 84 29.67 23.29 74.41 30.09 23.54 75.00 29.88 23.41 74.70 1 0 11.81 -999 ? CL CL B 607 >THR.A 85 33.24 24.35 75.13 33.70 25.95 76.52 33.47 25.15 75.83 2 0 11.46 -999 ? CL CL B 607 >HIS.A 86 38.53 21.89 72.93 39.84 20.31 72.49 39.19 21.10 72.71 3 0 10.49 -999 ? CL CL B 607 >ARG.A 87 39.90 20.28 77.17 40.26 17.30 76.54 40.08 18.79 76.86 2 0 6.52 -999 ? CL CL B 607 >ALA.A 88 37.21 24.74 80.72 36.53 24.08 81.92 36.87 24.41 81.32 2 0 8.59 -999 ? CL CL B 607 >GLN^A 89 38.66 29.17 80.13 37.95 31.10 79.54 38.30 30.13 79.83 2 0 15.73 -999 ? CL CL B 607 >VAL^A 90 40.44 27.05 85.67 40.30 25.02 86.46 40.37 26.04 86.07 3 0 12.52 -999 ? CL CL B 607 >ALA^A 91 42.12 29.55 87.98 41.67 30.98 87.75 41.90 30.26 87.86 2 0 17.83 -999 ? CL CL B 607 >ARG^A 92 45.25 26.13 91.33 43.61 23.73 90.38 44.43 24.93 90.86 2 0 14.72 -999 ? CL CL B 607 >VAL~A 93 41.95 30.82 94.12 40.29 30.57 95.49 41.12 30.70 94.81 3 0 15.37 -999 ? CL CL F 601 >LYS~A 94 45.44 31.43 95.51 49.22 27.50 97.85 47.33 29.47 96.68 2 0 17.39 -999 ? CL CL F 601 >ASP~A 95 46.60 32.31 90.85 47.83 30.58 90.84 47.22 31.45 90.85 2 0 19.32 -999 ? CL CL F 601 >LEU~A 96 42.02 34.66 91.64 41.06 33.99 89.83 41.54 34.33 90.73 3 0 16.74 -999 ? CL CL F 601 >LEU~A 97 43.95 35.05 96.54 43.95 35.30 98.67 43.95 35.18 97.60 3 0 10.46 -999 ? CL CL F 601 >GLU~A 98 49.94 37.19 94.54 51.60 36.00 94.02 50.77 36.60 94.28 2 0 16.07 -999 ? CL CL F 601 >GLU~A 99 45.53 39.25 89.46 44.68 38.24 87.80 45.10 38.74 88.63 2 0 17.98 -999 ? O4 SO4 A 501 >VAL~A 100 43.74 40.95 93.39 41.63 40.59 93.76 42.69 40.77 93.58 3 0 12.44 -999 ? CL CL F 601 >ARG~A 101 46.52 39.80 99.19 45.89 41.36 101.76 46.21 40.58 100.48 2 0 5.62 -999 ? CL CL F 601 >ASP.B 4 8.69 5.14 91.42 9.16 4.27 89.57 8.92 4.70 90.50 2 0 29.24 -999 ? CL CL D 608 >LEU.B 5 13.54 5.71 94.04 14.06 7.73 93.49 13.80 6.72 93.77 3 0 26.94 -999 ? CL CL B 607 >SER.B 6 12.43 1.60 91.92 10.19 1.32 90.97 11.31 1.46 91.44 2 0 26.05 -999 ? CL CL D 608 >GLY.B 7 14.42 0.54 88.88 14.78 0.84 89.58 14.60 0.69 89.23 1 0 23.58 -999 ? CL CL D 608 >THR.B 8 17.98 1.44 87.97 19.28 0.64 86.47 18.63 1.04 87.22 2 0 22.58 -999 ? CL CL D 608 >TRP^B 9 17.44 4.46 91.76 18.65 4.65 95.50 18.04 4.55 93.63 3 0 24.42 -999 ? CL CL B 607 >TYR^B 10 20.49 5.83 85.03 19.41 3.57 83.78 19.95 4.70 84.40 3 0 19.51 -999 ? CL CL B 607 >VAL^B 11 24.29 8.73 88.87 24.56 7.47 90.64 24.42 8.10 89.75 3 0 16.19 -999 ? CL CL B 607 >LEU^B 12 27.39 12.21 87.83 26.29 13.07 86.18 26.84 12.64 87.01 3 0 11.18 -999 ? CL CL B 607 >GLU^B 13 31.93 7.04 89.61 31.60 4.96 89.88 31.76 6.00 89.75 2 0 14.49 -999 ? CL CL B 607 >GLY.B 14 34.42 10.24 87.89 34.22 9.48 88.37 34.32 9.86 88.13 1 0 8.86 -999 ? CL CL B 607 >ASP.B 15 38.45 8.43 89.99 40.08 9.03 88.76 39.26 8.73 89.38 2 0 11.06 -999 ? CL CL B 607 >PRO.B 16 37.61 3.95 90.60 35.99 5.48 90.53 36.80 4.72 90.57 3 0 14.54 -999 ? CL CL B 607 >GLY.B 17 34.02 6.46 94.15 34.04 6.94 93.51 34.03 6.70 93.83 1 0 16.13 -999 ? CL CL B 607 >GLU.B 18 35.72 10.65 91.16 37.34 11.84 90.50 36.53 11.24 90.83 2 0 10.37 -999 ? CL CL B 607 >HIS.B 19 29.58 8.94 93.50 29.84 6.86 93.60 29.71 7.90 93.55 3 0 15.95 -999 ? CL CL B 607 >LEU.B 20 28.46 14.96 90.79 28.08 16.92 90.01 28.27 15.94 90.40 3 0 12.07 -999 ? CL CL B 607 >VAL^B 21 28.65 16.58 95.15 29.22 16.04 97.18 28.94 16.31 96.16 3 0 16.69 -999 ? CL CL B 607 >VAL^B 22 27.18 20.07 94.89 26.31 20.61 92.98 26.75 20.34 93.93 3 0 16.51 -999 ? CL CL B 607 >GLU^B 23 28.73 21.94 99.11 30.36 22.55 100.27 29.55 22.25 99.69 2 0 21.24 -999 ? CL CL B 607 >ALA^B 24 23.52 24.50 97.49 23.01 24.40 96.06 23.27 24.45 96.78 2 0 21.65 -999 ? CL CL B 607 >LEU.B 25 19.51 23.73 99.12 18.34 23.99 97.32 18.93 23.86 98.22 3 0 25.31 -999 ? O3 SO4 A 501 >GLY.B 26 22.66 24.92 102.65 22.56 24.30 102.16 22.61 24.61 102.41 1 0 25.64 -999 ? CL CL F 601 >GLU^B 27 22.73 19.04 102.79 20.95 18.07 103.37 21.84 18.55 103.08 2 0 26.99 -999 ? CL CL B 607 >ARG^B 28 29.14 18.24 102.46 31.23 17.42 100.36 30.19 17.83 101.41 2 0 20.01 -999 ? CL CL B 607 >LEU^B 29 22.83 18.32 96.79 21.19 19.51 97.55 22.01 18.92 97.17 3 0 21.53 -999 ? CL CL B 607 >SER^B 30 24.46 14.63 94.97 25.47 12.52 94.36 24.96 13.58 94.67 2 0 17.18 -999 ? CL CL B 607 >GLY^B 31 22.16 13.42 92.23 22.59 12.78 92.44 22.37 13.10 92.33 1 0 17.80 -999 ? CL CL B 607 >ILE^B 32 19.41 9.63 92.13 19.25 8.36 92.88 19.33 8.99 92.50 3 0 21.14 -999 ? CL CL B 607 >TRP.B 33 18.84 13.28 86.16 22.27 14.00 87.98 20.55 13.64 87.07 3 0 16.52 -999 ? CL CL B 607 >THR.B 34 15.67 7.81 86.90 13.85 8.76 87.55 14.76 8.29 87.23 2 0 23.89 -999 ? CL CL B 607 >SER~B 35 16.79 7.17 83.34 15.81 8.96 81.94 16.30 8.07 82.64 2 0 21.05 -999 ? CL CL B 607 >ARG~B 36 22.58 4.88 79.39 24.11 2.86 81.09 23.35 3.87 80.24 2 0 17.25 -999 ? CL CL B 607 >GLU~B 37 17.52 9.05 76.94 15.66 8.63 76.06 16.59 8.84 76.50 2 0 21.84 -999 ? CL CL B 607 >LEU~B 38 16.93 12.02 83.01 14.84 12.47 82.77 15.89 12.24 82.89 3 0 20.26 -999 ? CL CL B 607 >ALA~B 39 21.37 11.64 83.41 21.87 10.37 84.06 21.62 11.00 83.74 2 0 15.17 -999 ? CL CL B 607 >GLU~B 40 23.72 9.62 79.26 23.64 8.28 77.62 23.68 8.95 78.44 2 0 14.55 -999 ? CL CL B 607 >ALA~B 41 21.16 15.07 79.31 19.63 15.20 79.42 20.39 15.13 79.37 2 0 16.22 -999 ? CL CL B 607 >PHE~B 42 22.87 16.84 85.04 24.32 18.26 86.97 23.60 17.55 86.01 3 0 13.33 -999 ? CL CL B 607 >LEU~B 43 26.25 13.85 81.45 28.27 13.10 81.48 27.26 13.47 81.46 3 0 8.79 -999 ? CL CL B 607 >ALA~B 44 25.69 17.02 78.36 24.60 16.77 77.31 25.14 16.90 77.84 2 0 11.82 -999 ? CL CL B 607 >HIS~B 45 22.71 20.84 79.54 21.12 20.75 78.16 21.92 20.79 78.85 3 0 14.95 -999 ? CL CL B 607 >HIS.B 46 26.36 20.27 84.38 24.57 21.31 84.70 25.46 20.79 84.54 3 0 12.09 -999 ? CL CL B 607 >PRO.B 47 30.91 20.81 79.34 30.66 19.28 80.93 30.78 20.05 80.13 3 0 6.75 -999 ? CL CL B 607 >HIS.B 48 35.03 21.00 80.15 34.69 21.57 78.17 34.86 21.29 79.16 3 0 6.05 -999 ? CL CL B 607 >LEU.B 49 32.55 17.89 85.89 31.66 19.71 86.66 32.11 18.80 86.27 3 0 7.22 -999 ? CL CL B 607 >GLY.B 50 35.50 14.41 84.47 34.72 14.57 84.65 35.11 14.49 84.56 1 0 -3.72 -999 ? CL CL B 607s >MET?B 51 32.12 12.81 85.07 31.52 13.11 88.53 31.82 12.96 86.80 2 0 9.03 -999 ? CL CL B 607 >ARG^B 52 32.10 6.90 84.49 33.09 4.68 86.35 32.60 5.79 85.42 2 0 12.45 -999 ? CL CL B 607 >VAL^B 53 26.93 8.30 83.92 25.72 8.73 82.17 26.33 8.51 83.04 3 0 11.98 -999 ? CL CL B 607 >SER^B 54 26.91 5.17 86.05 28.06 3.88 87.72 27.49 4.53 86.89 2 0 15.56 -999 ? CL CL B 607 >ALA^B 55 24.01 2.73 86.40 23.50 1.94 85.19 23.76 2.34 85.80 2 0 18.83 -999 ? CL CL B 607 >LEU^B 56 22.96 2.05 90.98 24.47 3.48 91.57 23.71 2.76 91.27 3 0 20.40 -999 ? CL CL B 607 >GLU.B 57 22.00 -1.94 86.29 24.11 -1.80 86.48 23.06 -1.87 86.38 2 0 19.45 -999 ? CL CL D 608 >SER~B 58 21.05 -3.83 91.77 23.33 -4.32 92.46 22.19 -4.07 92.11 2 0 15.00 -999 ? CL CL D 608 >ARG~B 59 19.11 -3.67 98.57 18.60 -3.96 101.58 18.85 -3.81 100.07 2 0 17.37 -999 ? CL CL D 608 >ALA~B 60 23.58 -3.93 96.38 24.43 -5.16 96.04 24.00 -4.54 96.21 2 0 13.55 -999 ? CL CL D 608 >LEU~B 61 24.94 -1.19 92.57 26.55 -2.04 91.40 25.74 -1.62 91.99 3 0 17.46 -999 ? CL CL D 608 >LYS~B 62 22.19 1.30 95.09 16.57 0.30 92.43 19.38 0.80 93.76 2 0 21.51 -999 ? CL CL D 608 >GLU~B 63 22.93 -1.03 100.75 21.09 -0.54 101.62 22.01 -0.79 101.19 2 0 19.56 -999 ? CL CL D 608 >ALA~B 64 26.78 0.87 98.25 27.66 0.08 97.29 27.22 0.48 97.77 2 0 18.77 -999 ? CL CL D 608 >TYR~B 65 24.96 5.90 95.02 24.86 8.63 94.37 24.91 7.27 94.69 3 0 19.39 -999 ? CL CL B 607 >LEU~B 66 22.79 4.90 100.19 20.87 5.45 99.34 21.83 5.17 99.77 3 0 24.44 -999 ? CL CL D 608 >ARG~B 67 26.30 1.45 103.73 26.35 -0.91 105.69 26.33 0.27 104.71 2 0 20.12 -999 ? CL CL D 608 >ALA~B 68 29.33 6.22 99.85 29.62 5.94 98.39 29.47 6.08 99.12 2 0 20.86 -999 ? CL CL B 607 >LEU~B 69 25.71 9.51 99.62 25.03 9.99 97.63 25.37 9.75 98.63 3 0 21.32 -999 ? CL CL B 607 >GLY~B 70 27.47 8.95 103.73 28.10 9.00 103.17 27.79 8.97 103.45 1 0 25.14 -999 ? CL CL B 607 >MET?B 71 31.28 8.81 103.56 32.74 4.96 102.29 32.01 6.88 102.92 2 0 24.02 -999 ? CL CL B 607 >LEU~B 72 30.54 12.00 100.03 31.64 10.86 98.55 31.09 11.43 99.29 3 0 19.37 -999 ? CL CL B 607 >GLN.B 73 30.76 13.85 105.69 31.68 15.21 107.04 31.22 14.53 106.36 2 0 26.40 -999 ? CL CL B 607 >VAL.B 74 25.92 14.08 101.72 26.08 14.09 99.54 26.00 14.09 100.63 3 0 22.02 -999 ? CL CL B 607 >GLU.B 75 22.32 13.77 105.95 20.96 12.11 105.78 21.64 12.94 105.86 2 0 29.11 -999 ? CL CL B 607 >ALA^B 76 20.33 14.70 100.34 19.68 16.07 100.57 20.01 15.39 100.46 2 0 25.38 -999 ? CL CL B 607 >VAL^B 77 20.13 14.00 96.63 20.17 11.82 96.68 20.15 12.91 96.65 3 0 22.31 -999 ? CL CL B 607 >MET?B 78 18.23 15.76 93.91 18.90 19.90 93.58 18.56 17.83 93.74 2 0 21.51 -999 ? CL CL B 607 >VAL^B 79 16.11 13.40 91.86 14.91 11.84 92.80 15.51 12.61 92.33 3 0 23.43 -999 ? CL CL B 607 >ASP.B 80 14.51 13.42 87.65 14.47 11.38 87.17 14.49 12.40 87.41 2 0 22.58 -999 ? CL CL B 607 >TYR.B 81 18.74 19.33 89.00 19.20 22.09 88.84 18.97 20.71 88.92 3 0 19.29 -999 ? CL CL B 607 >ARG.B 82 14.12 17.85 83.07 11.80 16.32 84.37 12.96 17.08 83.72 2 0 24.22 -999 ? CL CL B 607 >PRO.B 83 17.94 22.83 82.57 16.32 22.29 84.02 17.13 22.56 83.30 3 0 20.04 -999 ? CL CL B 607 >GLY.B 84 12.42 22.37 85.08 12.68 23.05 85.34 12.55 22.71 85.21 1 0 24.67 -999 ? CL CL B 607 >THR.B 85 9.23 24.16 86.08 7.27 24.11 85.15 8.25 24.13 85.61 2 0 27.87 -999 ? O1 SO4 A 501 >HIS.B 86 6.72 20.36 88.10 5.24 20.08 86.63 5.98 20.22 87.36 3 0 30.83 -999 ? CL CL B 607 >ARG.B 87 7.53 21.86 95.53 4.99 21.03 97.06 6.26 21.45 96.30 2 0 33.81 -999 ? O3 SO4 A 501 >ALA.B 88 13.05 20.28 92.60 14.43 20.80 92.95 13.74 20.54 92.77 2 0 25.04 -999 ? CL CL B 607 >GLN^B 89 10.95 15.85 92.71 10.73 15.18 90.69 10.84 15.52 91.70 2 0 26.87 -999 ? CL CL B 607 >VAL^B 90 15.21 16.57 97.07 16.33 18.28 97.81 15.77 17.42 97.44 3 0 25.99 -999 ? CL CL B 607 >ALA^B 91 15.32 13.29 98.97 15.23 12.00 98.17 15.27 12.65 98.57 2 0 27.04 -999 ? CL CL B 607 >ARG^B 92 15.94 15.40 103.49 18.25 17.35 104.04 17.09 16.38 103.76 2 0 29.04 -999 ? CL CL B 607 >VAL~B 93 19.70 10.06 102.23 21.86 9.92 101.89 20.78 9.99 102.06 3 0 26.49 -999 ? CL CL B 607 >LYS~B 94 18.28 8.79 105.52 19.41 9.25 110.61 18.84 9.02 108.06 2 0 32.12 -999 ? CL CL D 608 >ASP~B 95 14.04 9.41 103.19 13.40 10.69 104.75 13.72 10.05 103.97 2 0 33.03 -999 ? CL CL B 607 >LEU~B 96 17.65 7.29 99.75 17.11 8.49 98.03 17.38 7.89 98.89 3 0 26.82 -999 ? CL CL B 607 >LEU~B 97 19.24 4.51 104.18 21.40 4.74 104.20 20.32 4.63 104.19 3 0 25.29 -999 ? CL CL D 608 >GLU~B 98 14.36 4.36 106.11 12.96 5.62 107.11 13.66 4.99 106.61 2 0 29.71 -999 ? CL CL D 608 >GLU~B 99 12.26 5.08 99.65 11.66 5.89 97.79 11.96 5.49 98.72 2 0 28.52 -999 ? CL CL D 608 >VAL~B 100 16.29 0.83 98.99 18.30 1.68 98.90 17.30 1.26 98.95 3 0 21.93 -999 ? CL CL D 608 >ARG~B 101 15.89 -1.02 104.99 15.06 -2.56 107.50 15.47 -1.79 106.25 2 0 22.61 -999 ? CL CL D 608 >ARG~B 102 9.60 0.73 99.03 7.47 2.89 99.47 8.53 1.81 99.25 2 0 28.70 -999 ? CL CL D 608 >ALA~B 103 14.51 -3.27 96.24 15.44 -2.26 95.57 14.97 -2.76 95.91 2 0 19.56 -999 ? CL CL D 608 >ASP.C 4 36.04 -6.34 133.42 37.13 -5.35 134.93 36.58 -5.85 134.18 2 0 26.95 -999 ? CL CL E 611 >LEU.C 5 36.26 -2.35 130.27 35.59 -3.75 128.77 35.93 -3.05 129.52 3 0 27.25 -999 ? CL CL E 611 >SER.C 6 38.86 -1.83 134.21 38.69 -1.18 136.54 38.77 -1.50 135.37 2 0 22.66 -999 ? CL CL E 611 >GLY.C 7 42.33 -3.32 133.71 41.94 -2.94 133.09 42.14 -3.13 133.40 1 0 22.48 -999 ? CL CL E 611 >THR.C 8 44.93 -2.83 130.98 47.09 -2.97 130.98 46.01 -2.90 130.98 2 0 20.82 -999 ? CL CL E 611 >TRP^C 9 41.07 -1.69 128.65 39.42 1.74 127.64 40.24 0.02 128.15 3 0 22.93 -999 ? CL CL E 611 >TYR^C 10 46.50 -6.01 126.14 47.67 -6.33 128.67 47.09 -6.17 127.40 3 0 19.55 -999 ? CL CL C 602 >VAL^C 11 44.97 -2.97 121.10 44.54 -0.93 121.70 44.75 -1.95 121.40 3 0 16.05 -999 ? CL CL C 602 >LEU^C 12 45.84 -4.17 116.64 45.93 -6.33 116.62 45.89 -5.25 116.63 3 0 10.93 -999 ? CL CL C 602 >GLU^C 13 49.92 0.62 117.63 50.07 2.39 118.81 50.00 1.50 118.22 2 0 14.15 -999 ? CL CL C 602 >GLY.C 14 50.82 -0.28 112.94 50.76 0.31 113.58 50.79 0.01 113.26 1 0 8.38 -999 ? CL CL C 602 >ASP.C 15 53.13 3.78 111.60 54.29 2.86 110.10 53.71 3.32 110.85 2 0 10.15 -999 ? CL CL C 602 >PRO.C 16 54.61 5.91 115.47 52.61 5.04 115.04 53.61 5.48 115.25 3 0 14.15 -999 ? CL CL C 602 >GLY.C 17 48.55 6.06 115.67 48.82 5.45 115.27 48.68 5.76 115.47 1 0 15.62 -999 ? CL CL C 602 >GLU.C 18 48.19 2.24 110.75 49.54 1.85 109.17 48.86 2.04 109.96 2 0 9.81 -999 ? CL CL C 602 >HIS.C 19 44.87 2.99 116.74 46.01 3.71 118.34 45.44 3.35 117.54 3 0 15.75 -999 ? CL CL C 602 >LEU.C 20 43.16 -2.71 113.68 42.76 -4.42 112.39 42.96 -3.57 113.03 3 0 11.77 -999 ? CL CL C 602 >VAL^C 21 39.76 -0.15 111.79 39.26 1.93 111.43 39.51 0.89 111.61 3 0 16.27 -999 ? CL CL C 602 >VAL^C 22 37.31 -2.79 110.63 37.50 -4.94 111.03 37.40 -3.86 110.83 3 0 16.43 -999 ? CL CL C 602 >GLU^C 23 33.91 0.18 107.75 34.32 1.30 105.98 34.11 0.74 106.87 2 0 21.07 -999 ? CL CL C 602 >ALA^C 24 31.46 -4.63 110.07 32.22 -5.80 110.67 31.84 -5.22 110.37 2 0 20.32 -999 ? CL CL D 608 >LEU.C 25 28.31 -5.00 113.20 28.28 -7.00 114.00 28.29 -6.00 113.60 3 0 21.68 -999 ? CL CL D 608 >GLY.C 26 27.19 -1.48 110.00 27.85 -1.53 110.36 27.52 -1.51 110.18 1 0 22.09 -999 ? CL CL D 608 >GLU^C 27 29.51 0.38 113.82 28.53 1.23 115.48 29.02 0.81 114.65 2 0 27.05 -999 ? CL CL C 602 >ARG^C 28 34.36 4.72 109.81 37.38 4.52 110.28 35.87 4.62 110.04 2 0 19.86 -999 ? CL CL C 602 >LEU^C 29 34.23 -2.02 114.86 32.20 -2.50 115.38 33.21 -2.26 115.12 3 0 21.67 -999 ? CL CL C 602 >SER^C 30 38.27 -1.03 116.31 40.31 0.09 116.93 39.29 -0.47 116.62 2 0 16.96 -999 ? CL CL C 602 >GLY^C 31 39.29 -3.63 118.89 39.70 -2.99 119.06 39.50 -3.32 118.97 1 0 17.62 -999 ? CL CL C 602 >ILE^C 32 39.38 -3.03 123.59 39.34 -1.97 124.54 39.36 -2.50 124.07 3 0 21.16 -999 ? CL CL C 602 >TRP.C 33 41.30 -9.54 121.90 41.61 -6.97 118.93 41.46 -8.26 120.41 3 0 16.60 -999 ? CL CL C 602 >THR.C 34 41.42 -7.61 128.03 39.76 -7.65 129.44 40.59 -7.63 128.74 2 0 24.63 -999 ? CL CL C 602 >SER~C 35 44.50 -9.84 127.86 44.29 -12.14 127.07 44.40 -10.99 127.46 2 0 20.90 -999 ? CL CL C 602 >ARG~C 36 50.29 -8.47 124.74 52.53 -6.79 126.00 51.41 -7.63 125.37 2 0 17.10 -999 ? CL CL C 602 >GLU~C 37 48.28 -14.63 127.12 47.79 -14.37 129.17 48.04 -14.50 128.15 2 0 22.21 -999 ? CL CL C 602 >LEU~C 38 42.65 -12.19 124.06 41.29 -13.67 124.88 41.97 -12.93 124.47 3 0 20.13 -999 ? CL CL C 602 >ALA~C 39 45.28 -9.68 121.44 45.89 -8.42 122.03 45.59 -9.05 121.74 2 0 15.15 -999 ? CL CL C 602 >GLU~C 40 50.17 -11.36 121.90 51.71 -12.21 123.08 50.94 -11.78 122.49 2 0 15.12 -999 ? CL CL C 602 >ALA~C 41 46.05 -14.77 119.29 45.03 -15.49 120.16 45.54 -15.13 119.72 2 0 16.29 -999 ? CL CL C 602 >PHE~C 42 42.57 -10.29 116.59 41.37 -8.92 114.46 41.97 -9.61 115.52 3 0 13.41 -999 ? CL CL C 602 >LEU~C 43 48.30 -10.12 116.54 49.86 -9.12 115.39 49.08 -9.62 115.97 3 0 8.61 -999 ? CL CL C 602 >ALA~C 44 48.43 -14.30 115.02 48.57 -15.43 116.04 48.50 -14.87 115.53 2 0 11.92 -999 ? CL CL C 602 >HIS~C 45 44.01 -16.47 114.49 43.93 -18.05 115.86 43.97 -17.26 115.17 3 0 15.15 -999 ? CL CL C 602 >HIS~C 46 43.19 -11.03 111.86 41.33 -11.90 112.25 42.26 -11.46 112.05 3 0 12.32 -999 ? CL CL C 602 >PRO.C 47 48.78 -13.83 109.65 48.31 -11.65 109.66 48.54 -12.74 109.66 3 0 7.42 -999 ? CL CL C 602 >HIS.C 48 50.46 -11.11 105.46 51.31 -13.02 105.57 50.88 -12.07 105.51 3 0 6.47 -999 ? CL CL C 602 >LEU.C 49 47.06 -6.13 108.91 45.22 -6.99 108.14 46.14 -6.56 108.52 3 0 7.28 -999 ? CL CL C 602 >GLY.C 50 51.44 -4.37 109.70 50.78 -4.64 110.10 51.11 -4.50 109.90 1 0 -3.50 -999 ? CL CL C 602s >MET?C 51 49.85 -4.58 113.13 47.26 -2.38 113.06 48.56 -3.48 113.10 2 0 8.81 -999 ? CL CL C 602 >ARG^C 52 54.78 -5.74 116.08 57.39 -4.43 115.06 56.08 -5.09 115.57 2 0 7.83 -999 ? CL CL C 602 >VAL^C 53 49.84 -5.19 119.96 49.85 -6.99 121.22 49.85 -6.09 120.59 3 0 12.24 -999 ? CL CL C 602 >SER^C 54 50.27 -2.24 122.34 50.71 -0.79 120.41 50.49 -1.52 121.37 2 0 13.41 -999 ? CL CL C 602 >ALA^C 55 49.30 -2.04 126.00 50.10 -2.79 127.06 49.70 -2.41 126.53 2 0 18.94 -999 ? CL CL C 602 >LEU^C 56 46.12 1.41 126.65 46.05 1.95 124.55 46.09 1.68 125.60 3 0 20.15 -999 ? CL CL E 611 >GLU.C 57 50.12 -0.46 130.94 51.13 0.91 129.65 50.63 0.22 130.30 2 0 16.92 -999 ? CL CL E 611 >SER~C 58 47.41 4.20 132.36 48.57 5.84 131.00 47.99 5.02 131.68 2 0 13.06 -999 ? CL CL E 611 >ARG~C 59 42.31 7.62 134.82 40.98 9.60 136.73 41.64 8.61 135.78 2 0 14.46 -999 ? CL CL E 611 >ALA~C 60 45.87 8.58 130.05 47.15 9.25 130.55 46.51 8.91 130.30 2 0 11.95 -999 ? CL CL E 611 >LEU~C 61 47.85 4.89 127.61 49.96 5.01 127.22 48.91 4.95 127.41 3 0 15.75 -999 ? CL CL E 611 >LYS~C 62 43.29 4.91 127.28 41.83 0.80 131.78 42.56 2.85 129.53 2 0 20.06 -999 ? CL CL E 611 >GLU~C 63 40.96 9.37 128.88 40.06 11.19 129.43 40.51 10.28 129.16 2 0 17.08 -999 ? CL CL E 611 >ALA~C 64 44.34 9.16 123.97 45.86 9.14 124.09 45.10 9.15 124.03 2 0 17.40 -999 ? CL CL E 611 >TYR~C 65 42.80 3.42 122.13 41.62 1.47 120.51 42.21 2.44 121.32 3 0 19.26 -999 ? CL CL C 602 >LEU~C 66 38.83 6.80 124.02 38.23 4.97 125.01 38.53 5.88 124.51 3 0 22.76 -999 ? CL CL E 611 >ARG~C 67 39.12 11.76 123.29 38.64 14.41 124.74 38.88 13.08 124.01 2 0 16.69 -999 ? CL CL E 603 >ALA~C 68 42.26 8.56 118.41 43.42 7.59 118.58 42.84 8.08 118.49 2 0 20.26 -999 ? CL CL C 602 >LEU~C 69 38.45 5.51 118.66 39.00 3.43 118.97 38.72 4.47 118.81 3 0 21.17 -999 ? CL CL C 602 >GLY~C 70 37.20 9.60 117.40 37.88 9.36 116.99 37.54 9.48 117.19 1 0 24.80 -999 ? CL CL C 602 >MET?C 71 39.65 11.03 114.86 43.16 12.68 116.79 41.41 11.86 115.82 2 0 22.74 -999 ? CL CL E 603 >LEU~C 72 40.02 6.46 113.32 42.13 5.99 113.16 41.08 6.22 113.24 3 0 18.70 -999 ? CL CL C 602 >GLN.C 73 33.82 9.44 111.95 32.40 8.59 113.33 33.11 9.02 112.64 2 0 26.61 -999 ? CL CL C 602 >VAL.C 74 35.12 4.96 115.18 36.48 3.26 115.29 35.80 4.11 115.23 3 0 21.83 -999 ? CL CL C 602 >GLU.C 75 31.08 7.06 116.63 29.26 7.79 115.83 30.17 7.42 116.23 2 0 29.21 -999 ? CL CL C 602 >ALA^C 76 32.34 1.46 118.77 31.10 0.75 118.23 31.72 1.10 118.50 2 0 25.41 -999 ? CL CL C 602 >VAL^C 77 34.80 -1.32 119.47 36.47 -1.28 120.90 35.63 -1.30 120.19 3 0 21.83 -999 ? CL CL C 602 >MET?C 78 34.67 -5.10 119.73 33.05 -7.60 116.99 33.86 -6.35 118.36 2 0 21.88 -999 ? CL CL C 602 >VAL^C 79 35.86 -6.54 123.03 35.36 -5.48 124.86 35.61 -6.01 123.94 3 0 23.30 -999 ? CL CL C 602 >ASP.C 80 37.49 -10.38 124.57 38.70 -9.59 126.11 38.10 -9.98 125.34 2 0 22.74 -999 ? CL CL C 602 >TYR.C 81 36.16 -10.67 117.31 34.90 -11.87 115.12 35.53 -11.27 116.22 3 0 19.72 -999 ? CL CL C 602 >ARG.C 82 38.53 -15.92 122.25 36.09 -16.59 123.97 37.31 -16.26 123.11 2 0 24.78 -999 ? CL CL C 602 >PRO.C 83 38.97 -17.69 115.95 37.25 -16.97 117.17 38.11 -17.33 116.56 3 0 19.87 -999 ? CL CL C 602 >GLY.C 84 35.47 -19.14 120.02 35.41 -18.38 119.90 35.44 -18.76 119.96 1 0 24.24 -999 ? CL CL C 602 >THR.C 85 33.64 -16.01 121.21 33.20 -14.08 120.33 33.42 -15.05 120.77 2 0 24.19 -999 ? CL CL C 602 >HIS.C 86 30.57 -18.34 124.13 31.82 -19.91 124.76 31.20 -19.12 124.45 3 0 28.81 -999 ? CL CL D 608 >ARG.C 87 25.56 -12.79 121.23 23.22 -12.46 123.17 24.39 -12.63 122.20 2 0 27.94 -999 ? CL CL D 608 >ALA.C 88 29.97 -10.25 119.76 29.50 -9.67 118.44 29.74 -9.96 119.10 2 0 24.31 -999 ? CL CL D 608 >GLN.C 89 31.57 -8.99 124.74 33.13 -9.29 126.16 32.35 -9.14 125.45 2 0 26.69 -999 ? CL CL C 602 >VAL^C 90 30.41 -4.34 121.19 29.59 -3.90 119.24 30.00 -4.12 120.21 3 0 26.15 -999 ? CL CL C 602 >ALA^C 91 31.10 -1.35 123.42 32.22 -1.53 124.43 31.66 -1.44 123.93 2 0 26.85 -999 ? CL CL C 602 >ARG^C 92 26.95 2.46 121.49 28.12 3.83 119.00 27.54 3.15 120.25 2 0 29.34 -999 ? CL CL C 602 >VAL~C 93 33.32 4.83 122.83 34.66 5.73 121.36 33.99 5.28 122.10 3 0 26.55 -999 ? CL CL C 602 >LYS~C 94 30.87 7.10 124.68 26.40 6.59 120.40 28.63 6.85 122.54 2 0 30.16 -999 ? CL CL E 603 >ASP~C 95 29.96 3.11 127.26 27.92 3.35 126.84 28.94 3.23 127.05 2 0 29.44 -999 ? CL CL E 603 >LEU~C 96 35.19 3.20 126.14 35.33 1.12 125.61 35.26 2.16 125.87 3 0 26.07 -999 ? CL CL E 611 >LEU~C 97 34.73 8.52 126.96 36.12 9.62 125.73 35.43 9.07 126.34 3 0 21.37 -999 ? CL CL E 603 >GLU~C 98 30.77 7.20 132.40 28.70 6.77 132.46 29.73 6.98 132.43 2 0 25.29 -999 ? CL CL E 603 >GLU~C 99 33.35 2.21 131.73 33.61 0.16 131.26 33.48 1.19 131.50 2 0 26.44 -999 ? CL CL E 611 >VAL~C 100 38.08 5.61 132.10 39.42 5.64 130.38 38.75 5.63 131.24 3 0 19.46 -999 ? CL CL E 611 >ARG~C 101 35.73 11.77 131.73 36.67 12.06 128.82 36.20 11.91 130.27 2 0 17.48 -999 ? CL CL E 603 >LEU.D 5 42.03 -13.72 89.77 42.27 -13.00 91.79 42.15 -13.36 90.78 3 0 15.16 -999 ? O2 SO4 D 506 >SER.D 6 40.40 -16.51 86.23 41.96 -18.33 85.95 41.18 -17.42 86.09 2 0 14.25 -999 ? O2 SO4 D 506 >GLY.D 7 37.85 -18.72 87.92 37.95 -17.97 88.17 37.90 -18.34 88.04 1 0 9.88 -999 ? O2 SO4 D 506 >THR.D 8 34.91 -18.14 90.24 33.07 -19.21 90.45 33.99 -18.68 90.34 2 0 5.12 -999 ? O2 SO4 D 506 >TRP^D 9 37.46 -14.33 90.95 37.56 -10.42 90.58 37.51 -12.37 90.76 3 0 12.74 -999 ? O2 SO4 D 506 >TYR^D 10 34.28 -18.80 96.14 33.57 -20.85 94.36 33.93 -19.83 95.25 3 0 -4.69 -999 ? O4 SO4 D 506s >VAL^D 11 33.51 -13.33 98.69 33.06 -11.95 97.08 33.28 -12.64 97.89 3 0 9.44 -999 ? CL CL D 608 >LEU^D 12 32.59 -12.11 103.23 33.93 -13.62 104.05 33.26 -12.87 103.64 3 0 11.83 -999 ? CL CL D 608 >GLU^D 13 28.18 -11.28 99.33 26.91 -11.70 97.68 27.54 -11.49 98.50 2 0 7.11 -999 ? CL CL D 608 >GLY.D 14 26.03 -9.56 104.58 25.85 -9.25 103.74 25.94 -9.41 104.16 1 0 12.41 -999 ? CL CL D 608 >ASP.D 15 23.38 -5.44 104.72 22.36 -5.68 106.54 22.87 -5.56 105.63 2 0 17.06 -999 ? CL CL D 608 >PRO.D 16 21.17 -6.48 100.34 23.24 -6.00 100.94 22.21 -6.24 100.64 3 0 13.76 -999 ? CL CL D 608 >GLY.D 17 26.33 -3.51 99.50 26.34 -4.04 100.12 26.34 -3.77 99.81 1 0 15.47 -999 ? CL CL D 608 >GLU.D 18 28.23 -5.18 105.12 27.14 -5.68 106.86 27.68 -5.43 105.99 2 0 16.85 -999 ? CL CL D 608 >HIS.D 19 31.77 -5.06 100.04 30.84 -5.52 98.22 31.31 -5.29 99.13 3 0 14.58 -999 ? CL CL D 608 >LEU.D 20 34.52 -7.97 105.68 35.42 -8.32 107.63 34.97 -8.14 106.66 3 0 17.27 -999 ? CL CL D 608 >VAL^D 21 36.62 -3.73 104.93 36.35 -2.02 103.58 36.49 -2.87 104.26 3 0 18.05 -999 ? CL CL C 602 >VAL^D 22 39.82 -3.32 106.92 40.91 -4.98 107.82 40.36 -4.15 107.37 3 0 13.46 -999 ? CL CL C 602 >GLU^D 23 40.04 1.47 106.95 39.39 3.44 107.32 39.71 2.45 107.13 2 0 17.64 -999 ? CL CL C 602 >ALA^D 24 45.62 -0.98 107.18 45.73 -2.41 107.68 45.67 -1.69 107.43 2 0 9.10 -999 ? CL CL C 602 >LEU.D 25 48.69 -1.70 104.15 49.41 -3.64 104.82 49.05 -2.67 104.49 3 0 7.67 -999 ? CL CL C 602 >GLY.D 26 47.53 3.05 104.41 47.14 2.36 104.20 47.34 2.71 104.31 1 0 12.61 -999 ? CL CL C 602 >GLU^D 27 45.74 1.42 100.08 47.12 0.30 98.92 46.43 0.86 99.50 2 0 13.97 -999 ? CL CL C 602 >ARG^D 28 38.55 3.21 102.59 36.04 2.28 104.12 37.30 2.74 103.35 2 0 20.32 -999 ? CL CL C 602 >LEU^D 29 42.52 -4.14 102.54 44.61 -3.72 102.37 43.56 -3.93 102.46 3 0 12.20 -999 ? CL CL C 602 >SER^D 30 38.78 -6.20 101.51 36.51 -6.71 101.02 37.64 -6.46 101.26 2 0 16.50 -999 ? CL CL D 608 >GLY^D 31 39.17 -9.73 100.21 38.44 -9.58 100.03 38.81 -9.66 100.12 1 0 16.26 -999 ? CL CL D 608 >ILE^D 32 38.14 -12.03 96.25 38.54 -11.26 95.10 38.34 -11.65 95.68 3 0 13.84 -999 ? O2 SO4 D 506 >TRP.D 33 39.90 -16.86 101.00 37.95 -13.68 102.24 38.93 -15.27 101.62 3 0 13.04 -999 ? O4 SO4 D 506 >THR.D 34 39.64 -18.53 94.85 41.78 -18.48 94.59 40.71 -18.51 94.72 2 0 11.96 -999 ? O4 SO4 D 506 >SER~D 35 37.72 -21.42 96.40 38.69 -22.80 98.15 38.21 -22.11 97.27 2 0 8.29 -999 ? O4 SO4 D 506 >ARG~D 36 30.89 -23.01 98.35 29.18 -20.60 97.53 30.03 -21.81 97.94 2 0 3.08 -999 ? O3 SO4 D 506s >GLU~D 37 35.94 -26.27 100.77 36.81 -28.19 100.49 36.37 -27.23 100.63 2 0 9.15 -999 ? O4 SO4 D 506 >LEU~D 38 39.96 -20.59 100.65 41.76 -21.52 99.90 40.86 -21.06 100.28 3 0 11.35 -999 ? O4 SO4 D 506 >ALA~D 39 36.47 -18.34 102.14 35.55 -17.82 101.06 36.01 -18.08 101.60 2 0 9.25 -999 ? O4 SO4 D 506 >GLU~D 40 32.62 -21.94 102.90 30.77 -21.49 103.85 31.70 -21.71 103.38 2 0 8.73 -999 ? O4 SO4 D 506 >ALA~D 41 37.46 -21.33 106.44 38.79 -21.91 105.95 38.12 -21.62 106.19 2 0 13.29 -999 ? O4 SO4 D 506 >PHE~D 42 38.47 -15.19 106.20 38.62 -12.52 107.08 38.54 -13.85 106.64 3 0 16.43 -999 ? CL CL C 602 >LEU~D 43 33.23 -17.58 106.67 31.25 -16.74 106.96 32.24 -17.16 106.81 3 0 12.41 -999 ? CL CL D 608 >ALA~D 44 34.43 -19.83 110.28 34.91 -21.26 110.10 34.67 -20.55 110.19 2 0 15.43 -999 ? O4 SO4 D 506 >HIS~D 45 39.24 -19.10 111.70 40.04 -21.04 111.65 39.64 -20.07 111.68 3 0 18.82 -999 ? O4 SO4 D 506 >HIS.D 46 36.87 -13.46 110.63 38.96 -13.45 110.50 37.91 -13.45 110.56 3 0 16.78 -999 ? CL CL C 602 >PRO.D 47 33.28 -16.83 115.03 32.49 -15.28 113.64 32.89 -16.06 114.34 3 0 19.62 -999 ? CL CL D 608 >HIS.D 48 29.40 -13.69 116.98 29.38 -15.44 118.14 29.39 -14.57 117.56 3 0 22.09 -999 ? CL CL D 608 >LEU.D 49 30.75 -10.45 110.91 32.55 -9.67 111.84 31.65 -10.06 111.37 3 0 18.35 -999 ? CL CL D 608 >GLY.D 50 26.40 -12.12 109.77 27.14 -12.06 109.49 26.77 -12.09 109.63 1 0 15.15 -999 ? CL CL D 608 >MET?D 51 28.55 -12.73 106.69 30.40 -9.71 106.03 29.47 -11.22 106.36 2 0 13.99 -999 ? CL CL D 608 >ARG^D 52 24.71 -15.28 102.45 23.82 -12.46 101.67 24.27 -13.87 102.06 2 0 8.63 -999 ? CL CL D 608 >VAL^D 53 30.21 -16.94 101.44 32.06 -18.10 101.49 31.14 -17.52 101.47 3 0 7.40 -999 ? CL CL D 608 >SER^D 54 28.89 -16.35 97.94 28.32 -14.00 98.23 28.60 -15.18 98.08 2 0 5.50 -999 ? CL CL D 608 >ALA^D 55 30.30 -16.98 94.48 30.25 -18.40 93.93 30.28 -17.69 94.20 2 0 4.12 -999 ? O3 SO4 D 506 >LEU^D 56 31.64 -13.26 91.88 31.22 -11.69 93.30 31.43 -12.47 92.59 3 0 8.78 -999 ? CL CL D 608 >GLU.D 57 29.78 -18.89 89.50 28.06 -18.55 90.68 28.92 -18.72 90.09 2 0 5.37 -999 ? O2 SO4 D 506 >SER~D 58 30.34 -14.26 85.78 28.25 -13.25 86.37 29.29 -13.76 86.08 2 0 11.27 -999 ? CL CL D 608 >ARG~D 59 34.23 -11.12 81.35 36.50 -11.27 79.29 35.36 -11.20 80.32 2 0 9.73 -999 ? CL CL I 604 >ALA~D 60 28.92 -9.24 85.33 27.56 -9.61 84.76 28.24 -9.43 85.05 2 0 14.51 -999 ? CL CL D 608 >LEU~D 61 28.56 -11.82 89.42 26.57 -12.57 89.03 27.57 -12.19 89.23 3 0 9.47 -999 ? CL CL D 608 >LYS~D 62 32.54 -9.80 89.47 36.08 -14.61 87.33 34.31 -12.21 88.40 2 0 11.43 -999 ? O2 SO4 D 506 >GLU~D 63 31.97 -4.52 86.24 31.27 -4.15 84.30 31.62 -4.33 85.27 2 0 16.81 -999 ? CL CL I 604 >ALA~D 64 29.29 -5.33 90.03 27.94 -6.07 90.07 28.62 -5.70 90.05 2 0 14.00 -999 ? CL CL D 608 >TYR~D 65 32.80 -8.05 94.42 34.52 -8.31 96.62 33.66 -8.18 95.52 3 0 12.83 -999 ? CL CL D 608 >LEU~D 66 35.18 -4.63 90.87 36.75 -6.12 90.87 35.96 -5.37 90.87 3 0 17.24 -999 ? CL CL D 608 >ARG~D 67 30.20 -1.45 88.00 27.64 0.26 87.83 28.92 -0.60 87.92 2 0 18.66 -999 ? CL CL B 607 >ALA~D 68 30.71 -1.43 94.90 29.94 -2.60 95.48 30.33 -2.01 95.19 2 0 16.44 -999 ? CL CL D 608 >LEU~D 69 35.29 -2.71 96.06 35.66 -4.55 97.13 35.48 -3.63 96.59 3 0 17.62 -999 ? CL CL D 608 >GLY~D 70 35.13 1.31 94.21 34.53 1.24 94.78 34.83 1.27 94.50 1 0 19.49 -999 ? CL CL B 607 >MET?D 71 32.29 3.40 95.61 28.46 3.29 93.64 30.38 3.34 94.62 2 0 19.12 -999 ? CL CL B 607 >LEU~D 72 32.98 0.92 99.68 30.94 0.57 100.37 31.96 0.74 100.02 3 0 20.56 -999 ? CL CL D 608 >GLN.D 73 35.84 5.71 99.50 36.15 7.36 98.23 35.99 6.53 98.86 2 0 19.14 -999 ? CL CL B 607 >VAL.D 74 38.40 0.19 98.71 37.53 -1.53 99.71 37.96 -0.67 99.21 3 0 19.35 -999 ? CL CL C 602 >GLU.D 75 42.28 2.60 96.38 43.96 3.88 96.36 43.12 3.24 96.37 2 0 19.21 -999 ? CL CL C 602 >ALA^D 76 42.88 -3.35 97.14 44.36 -3.31 97.55 43.62 -3.33 97.34 2 0 15.02 -999 ? CL CL C 602 >VAL^D 77 41.77 -6.85 98.03 40.51 -7.24 96.30 41.14 -7.04 97.17 3 0 16.97 -999 ? CL CL C 602 >MET?D 78 43.66 -9.61 99.81 45.71 -8.50 102.39 44.69 -9.06 101.10 2 0 10.17 -999 ? CL CL C 602 >VAL^D 79 43.56 -12.88 97.89 43.84 -12.94 95.74 43.70 -12.91 96.81 3 0 16.54 -999 ? CL CL C 602 >ASP.D 80 43.73 -17.21 98.89 42.51 -18.01 97.36 43.12 -17.61 98.13 2 0 12.95 -999 ? O4 SO4 D 506 >TYR.D 81 43.69 -12.56 104.73 44.78 -11.37 107.02 44.24 -11.97 105.88 3 0 10.77 -999 ? CL CL C 602 >ARG.D 82 45.37 -20.37 103.50 46.68 -19.57 100.85 46.03 -19.97 102.18 2 0 16.24 -999 ? CL CL C 602 >PRO.D 83 43.85 -17.83 109.64 45.65 -17.07 108.60 44.75 -17.45 109.12 3 0 13.43 -999 ? CL CL C 602 >GLY.D 84 49.33 -18.44 108.33 48.88 -18.48 107.66 49.10 -18.46 107.99 1 0 11.99 -999 ? CL CL C 602 >THR.D 85 51.19 -18.33 105.02 49.34 -18.02 103.94 50.27 -18.17 104.48 2 0 12.60 -999 ? CL CL C 602 >HIS.D 86 53.99 -18.11 101.03 53.75 -19.97 100.10 53.87 -19.04 100.56 3 0 14.52 -999 ? CL CL C 602 >ARG.D 87 54.68 -10.56 103.50 56.01 -8.29 105.06 55.35 -9.43 104.28 2 0 4.80 -999 ? CL CL C 602 >ALA.D 88 49.51 -11.58 101.46 48.80 -10.43 102.16 49.15 -11.01 101.81 2 0 8.80 -999 ? CL CL C 602 >GLN^D 89 49.15 -13.81 97.19 48.62 -15.50 96.04 48.88 -14.66 96.61 2 0 16.07 -999 ? CL CL C 602 >VAL^D 90 47.28 -7.94 97.19 47.61 -6.33 98.60 47.44 -7.13 97.89 3 0 12.53 -999 ? CL CL C 602 >ALA^D 91 45.43 -7.07 93.99 44.55 -8.15 93.40 44.99 -7.61 93.70 2 0 17.88 -999 ? CL CL C 602 >ARG^D 92 47.13 -1.22 91.67 48.18 1.52 90.88 47.66 0.15 91.27 2 0 20.69 -999 ? CL CL C 602 >VAL~D 93 40.66 -3.27 92.55 38.89 -2.72 93.71 39.78 -3.00 93.13 3 0 20.89 -999 ? CL CL D 608 >LYS~D 94 41.51 -1.11 89.54 44.89 3.59 86.96 43.20 1.24 88.25 2 0 16.22 -999 ? CL CL B 607 >ASP~D 95 44.97 -4.35 88.43 46.33 -2.78 88.85 45.65 -3.57 88.64 2 0 21.73 -999 ? CL CL C 602 >LEU~D 96 40.45 -6.89 90.07 41.33 -8.26 91.50 40.89 -7.57 90.79 3 0 18.54 -999 ? O2 SO4 D 506 >LEU~D 97 37.78 -2.98 87.65 35.84 -2.17 87.10 36.81 -2.57 87.38 3 0 19.28 -999 ? CL CL B 607 >GLU~D 98 42.42 -3.35 82.99 42.12 -1.26 82.87 42.27 -2.30 82.93 2 0 17.31 -999 ? CL CL I 604 >GLU~D 99 42.81 -8.72 85.28 43.74 -10.29 86.35 43.28 -9.50 85.81 2 0 18.40 -999 ? CL CL I 604 >VAL~D 100 36.99 -8.41 84.13 35.77 -8.73 85.90 36.38 -8.57 85.01 3 0 15.57 -999 ? CL CL I 604 >ARG~D 101 35.04 -2.14 83.42 34.10 0.28 85.05 34.57 -0.93 84.24 2 0 15.93 -999 ? CL CL B 607 >ASP.E 4 70.41 17.64 124.73 71.17 15.71 124.36 70.79 16.67 124.55 2 0 16.31 -999 ? O1 SO4 E 503 >LEU.E 5 66.67 14.82 124.46 65.27 15.92 123.26 65.97 15.37 123.86 3 0 14.74 -999 ? O1 SO4 E 503 >SER.E 6 69.02 12.83 128.11 71.24 12.83 127.08 70.13 12.83 127.59 2 0 14.86 -999 ? O1 SO4 E 503 >GLY.E 7 67.61 14.18 131.35 67.16 14.09 130.71 67.39 14.13 131.03 1 0 9.16 -999 ? O1 SO4 E 503 >THR.E 8 64.11 14.66 132.68 63.21 14.81 134.64 63.66 14.73 133.66 2 0 4.53 -999 ? O1 SO4 E 503 >TRP^E 9 63.07 14.61 128.29 61.42 12.51 125.40 62.24 13.56 126.84 3 0 11.90 -999 ? O1 SO4 E 503 >TYR^E 10 60.65 19.64 132.86 62.57 18.91 134.75 61.61 19.28 133.80 3 0 -4.49 -999 ? O1 SO4 E 503s >VAL^E 11 55.64 18.52 129.50 55.62 16.38 129.03 55.63 17.45 129.26 3 0 9.19 -999 ? CL CL E 611 >LEU^E 12 51.69 21.01 128.79 52.82 22.83 128.60 52.25 21.92 128.69 3 0 11.67 -999 ? CL CL E 603 >GLU^E 13 48.38 15.77 131.67 49.21 13.89 132.19 48.80 14.83 131.93 2 0 7.85 -999 ? CL CL E 611 >GLY.E 14 45.32 18.96 131.34 45.60 18.08 131.24 45.46 18.52 131.29 1 0 8.94 -999 ? CL CL E 603 >ASP.E 15 41.87 15.78 130.00 40.39 17.29 130.04 41.13 16.53 130.02 2 0 11.22 -999 ? CL CL E 603 >PRO.E 16 43.40 12.09 132.85 44.41 13.21 131.22 43.91 12.65 132.04 3 0 12.23 -999 ? CL CL E 611 >GLY.E 17 46.55 12.31 127.73 46.37 13.05 128.02 46.46 12.68 127.88 1 0 13.21 -999 ? CL CL E 611 >GLU.E 18 44.10 17.77 126.42 42.78 19.13 127.38 43.44 18.45 126.90 2 0 10.65 -999 ? CL CL E 603 >HIS.E 19 50.39 15.34 126.82 50.31 13.68 128.08 50.35 14.51 127.45 3 0 11.33 -999 ? CL CL E 611 >LEU.E 20 49.15 21.85 125.28 48.73 23.97 124.98 48.94 22.91 125.13 3 0 11.49 -999 ? CL CL E 603 >VAL^E 21 48.52 20.05 120.84 48.24 18.17 119.78 48.38 19.11 120.31 3 0 16.88 -999 ? CL CL E 603 >VAL^E 22 48.86 23.04 118.57 49.88 24.89 119.11 49.37 23.96 118.84 3 0 16.85 -999 ? CL CL E 603 >GLU^E 23 46.13 21.06 113.52 44.28 20.03 113.46 45.20 20.55 113.49 2 0 22.05 -999 ? CL CL E 603 >ALA^E 24 48.97 25.15 112.66 50.02 26.10 113.20 49.49 25.63 112.93 2 0 18.44 -999 ? CL CL F 601 >LEU.E 25 50.65 24.31 108.76 52.06 23.63 107.26 51.36 23.97 108.01 3 0 19.59 -999 ? CL CL F 601 >GLY.E 26 48.81 20.57 108.20 49.49 20.91 108.64 49.15 20.74 108.42 1 0 21.75 -999 ? CL CL F 601 >GLU^E 27 53.53 20.00 111.78 55.41 20.67 111.12 54.47 20.34 111.45 2 0 24.92 -999 ? CL CL F 601 >ARG^E 28 47.22 16.44 114.16 45.65 16.55 116.79 46.44 16.49 115.48 2 0 20.60 -999 ? CL CL E 603 >LEU^E 29 53.74 20.79 116.95 55.02 20.88 115.22 54.38 20.83 116.08 3 0 22.15 -999 ? CL CL E 603 >SER^E 30 53.21 19.35 121.08 52.54 18.24 123.10 52.88 18.79 122.09 2 0 15.36 -999 ? CL CL E 611 >GLY^E 31 56.03 20.54 123.29 55.67 19.96 123.68 55.85 20.25 123.48 1 0 15.81 -999 ? CL CL E 611 >ILE^E 32 59.21 17.77 125.39 59.61 16.73 124.48 59.41 17.25 124.93 3 0 13.38 -999 ? O1 SO4 E 503 >TRP^E 33 60.12 24.38 127.36 56.33 23.55 126.63 58.22 23.97 127.00 3 0 13.27 -999 ? O1 SO4 E 503 >THR.E 34 64.36 20.21 129.37 65.70 20.35 127.69 65.03 20.28 128.53 2 0 11.08 -999 ? O1 SO4 E 503 >SER~E 35 63.98 22.36 132.47 64.23 24.69 131.75 64.11 23.52 132.11 2 0 8.78 -999 ? O2 SO4 E 503 >ARG~E 36 59.82 22.75 138.49 57.85 20.44 138.31 58.83 21.59 138.40 2 0 -4.12 -999 ? O3 SO4 E 503s >GLU~E 37 64.23 26.76 135.07 64.35 25.46 136.73 64.29 26.11 135.90 2 0 6.19 -999 ? O2 SO4 E 503 >LEU~E 38 62.19 26.29 129.77 62.20 27.28 127.84 62.19 26.78 128.81 3 0 12.23 -999 ? O2 SO4 E 503 >ALA~E 39 58.10 24.96 130.88 57.95 23.49 131.32 58.02 24.23 131.10 2 0 9.58 -999 ? O2 SO4 E 503 >GLU~E 40 57.33 26.06 136.12 58.02 26.43 138.10 57.67 26.24 137.11 2 0 7.91 -999 ? O2 SO4 E 503 >ALA~E 41 57.79 30.28 131.93 59.17 30.65 131.37 58.48 30.46 131.65 2 0 13.52 -999 ? O2 SO4 E 503 >PHE~E 42 54.92 27.48 127.17 52.88 27.02 125.28 53.90 27.25 126.22 3 0 13.17 -999 ? CL CL E 603 >LEU~E 43 52.79 27.07 132.27 51.02 26.17 133.15 51.90 26.62 132.71 3 0 8.59 -999 ? CL CL E 603 >ALA~E 44 52.97 31.52 132.93 54.20 32.12 133.59 53.58 31.82 133.26 2 0 11.81 -999 ? CL CL E 603 >HIS~E 45 54.31 34.59 129.31 55.57 35.91 130.35 54.94 35.25 129.83 3 0 14.70 -999 ? CL CL E 603 >HIS.E 46 50.99 30.08 126.48 52.25 30.98 125.07 51.62 30.53 125.77 3 0 12.24 -999 ? CL CL E 603 >PRO.E 47 47.05 32.74 131.38 47.49 30.62 130.83 47.27 31.68 131.11 3 0 6.67 -999 ? CL CL E 603 >HIS.E 48 42.93 31.81 131.32 43.16 33.62 132.36 43.05 32.72 131.84 3 0 6.05 -999 ? CL CL E 603 >LEU.E 49 45.20 26.07 128.25 45.65 27.42 126.61 45.42 26.74 127.43 3 0 7.15 -999 ? CL CL E 603 >GLY.E 50 43.86 23.92 132.33 44.50 24.04 131.86 44.18 23.98 132.10 1 0 -3.83 -999 ? CL CL E 603s >MET?E 51 47.49 22.92 131.84 47.53 21.15 128.93 47.51 22.03 130.38 2 0 9.04 -999 ? CL CL E 603 >ARG^E 52 49.35 19.14 136.93 51.71 18.64 138.84 50.53 18.89 137.89 2 0 -4.28 -999 ? CL CL E 611s >VAL^E 53 53.82 21.20 134.18 55.65 22.40 134.00 54.73 21.80 134.09 3 0 7.68 -999 ? CL CL E 611 >SER^E 54 54.61 17.49 134.59 53.86 15.23 134.15 54.24 16.36 134.37 2 0 3.94 -999 ? CL CL E 611 >ALA^E 55 58.02 15.86 135.04 58.85 16.05 136.32 58.43 15.95 135.68 2 0 4.29 -999 ? O1 SO4 E 503 >LEU^E 56 58.33 12.56 131.72 56.28 12.67 131.04 57.31 12.61 131.38 3 0 7.83 -999 ? CL CL E 611 >GLU.E 57 61.57 10.87 137.01 60.04 12.28 137.43 60.81 11.57 137.22 2 0 6.02 -999 ? O1 SO4 E 503 >SER~E 58 61.88 7.60 133.57 59.63 6.74 134.01 60.76 7.17 133.79 2 0 10.87 -999 ? CL CL E 611 >ARG~E 59 64.37 4.69 131.77 65.28 5.02 134.66 64.83 4.85 133.21 2 0 13.50 -999 ? O1 SO4 E 503 >ALA~E 60 58.85 4.42 130.68 58.51 3.63 131.93 58.68 4.03 131.31 2 0 13.83 -999 ? CL CL E 611 >LEU~E 61 57.44 8.65 132.56 56.54 8.50 134.53 56.99 8.57 133.54 3 0 8.54 -999 ? CL CL E 611 >LYS~E 62 58.82 9.49 128.42 64.78 11.36 129.40 61.80 10.43 128.91 2 0 10.96 -999 ? O1 SO4 E 503 >GLU~E 63 57.61 4.08 125.54 58.55 2.18 125.62 58.08 3.13 125.58 2 0 18.57 -999 ? CL CL E 611 >ALA~E 64 54.18 6.50 127.50 53.73 6.36 128.95 53.95 6.43 128.23 2 0 12.75 -999 ? CL CL E 611 >TYR~E 65 54.90 12.60 126.65 54.54 15.12 125.50 54.72 13.86 126.07 3 0 12.09 -999 ? CL CL E 611 >LEU~E 66 56.72 9.19 122.77 58.45 10.45 122.59 57.58 9.82 122.68 3 0 16.67 -999 ? CL CL E 611 >ARG~E 67 54.01 3.31 123.95 51.69 1.53 124.88 52.85 2.42 124.42 2 0 18.26 -999 ? CL CL C 602 >ALA~E 68 50.03 9.01 123.59 49.90 9.74 124.93 49.97 9.37 124.26 2 0 14.90 -999 ? CL CL E 611 >LEU~E 69 52.61 12.24 121.06 53.19 14.04 122.14 52.90 13.14 121.60 3 0 16.66 -999 ? CL CL E 611 >GLY~E 70 51.47 8.98 118.31 50.83 9.17 118.78 51.15 9.08 118.55 1 0 18.78 -999 ? CL CL C 602 >MET?E 71 47.89 7.85 118.84 47.09 4.80 121.72 47.49 6.32 120.28 2 0 18.62 -999 ? CL CL C 602 >LEU~E 72 46.88 12.40 119.89 45.66 12.26 121.68 46.27 12.33 120.79 3 0 19.25 -999 ? CL CL E 611 >GLN.E 73 46.65 11.02 113.98 47.91 9.43 113.28 47.28 10.23 113.63 2 0 18.02 -999 ? CL CL C 602 >VAL.E 74 51.22 14.25 116.77 51.20 15.44 118.60 51.21 14.84 117.68 3 0 20.61 -999 ? CL CL E 611 >GLU.E 75 53.23 12.40 112.70 53.66 11.74 110.75 53.44 12.07 111.73 2 0 19.01 -999 ? CL CL C 602 >ALA^E 76 56.68 16.15 116.06 57.17 17.04 114.93 56.92 16.59 115.49 2 0 23.40 -999 ? CL CL E 611 >VAL^E 77 57.24 18.24 119.13 57.67 16.61 120.49 57.45 17.43 119.81 3 0 18.67 -999 ? CL CL E 611 >MET?E 78 58.88 21.56 119.84 56.59 25.02 118.69 57.73 23.29 119.27 2 0 20.49 -999 ? CL CL E 603 >VAL^E 79 61.89 21.21 122.12 63.37 19.64 121.98 62.63 20.43 122.05 3 0 16.13 -999 ? O1 SO4 E 503 >ASP.E 80 63.85 24.06 124.97 64.50 22.69 126.45 64.17 23.37 125.71 2 0 12.69 -999 ? O1 SO4 E 503 >TYR.E 81 57.83 27.51 122.33 56.63 29.95 121.72 57.23 28.73 122.02 3 0 18.49 -999 ? CL CL E 603 >ARG.E 82 64.11 29.61 125.15 66.21 27.81 126.50 65.16 28.71 125.83 2 0 15.18 -999 ? O2 SO4 E 503 >PRO.E 83 57.59 31.19 127.07 58.33 31.72 125.04 57.96 31.46 126.05 3 0 17.19 -999 ? CL CL E 603 >GLY.E 84 57.73 34.75 122.14 58.18 34.09 122.06 57.96 34.42 122.10 1 0 20.19 -999 ? CL CL E 603 >THR.E 85 60.50 33.14 120.08 62.17 31.79 120.36 61.33 32.47 120.22 2 0 22.04 -999 ? O2 SO4 E 503 >HIS.E 86 61.09 35.51 115.65 60.88 37.52 116.21 60.99 36.52 115.93 3 0 21.74 -999 ? CL CL F 601 >ARG.E 87 64.60 28.98 113.09 67.10 28.32 111.45 65.85 28.65 112.27 2 0 28.53 -999 ? CL CL F 601 >ALA.E 88 62.24 26.63 118.16 61.11 26.40 119.17 61.67 26.51 118.66 2 0 20.72 -999 ? O1 SO4 E 503 >GLN^E 89 65.86 23.54 118.86 66.16 23.63 120.97 66.01 23.59 119.91 2 0 18.36 -999 ? O1 SO4 E 503 >VAL^E 90 61.37 20.46 116.23 59.71 20.79 114.86 60.54 20.63 115.55 3 0 22.67 -999 ? O1 SO4 E 503 >ALA^E 91 61.95 16.82 117.03 62.47 16.50 118.44 62.21 16.66 117.74 2 0 19.57 -999 ? O1 SO4 E 503 >ARG^E 92 61.33 13.04 111.62 61.61 12.66 108.60 61.47 12.85 110.11 2 0 21.47 -999 ? CL CL C 602 >VAL~E 93 58.30 11.83 117.61 56.30 11.71 118.41 57.30 11.77 118.01 3 0 20.60 -999 ? CL CL E 611 >LYS~E 94 59.84 8.66 116.13 59.81 8.65 109.76 59.82 8.66 112.94 2 0 17.10 -999 ? CL CL C 602 >ASP~E 95 63.90 11.34 115.88 64.14 11.28 113.78 64.02 11.31 114.83 2 0 21.91 -999 ? CL CL C 602 >LEU~E 96 61.67 11.83 120.62 61.97 13.95 120.82 61.82 12.89 120.72 3 0 17.93 -999 ? O1 SO4 E 503 >LEU~E 97 59.77 6.93 120.14 58.65 5.15 120.62 59.21 6.04 120.38 3 0 18.44 -999 ? CL CL C 602 >GLU~E 98 65.89 5.52 117.34 66.61 6.17 115.47 66.25 5.84 116.41 2 0 19.90 -999 ? CL CL C 602 >GLU~E 99 66.82 10.32 121.28 66.86 12.25 122.18 66.84 11.29 121.73 2 0 17.31 -999 ? O1 SO4 E 503 >VAL~E 100 64.63 6.50 124.79 62.90 7.36 125.79 63.76 6.93 125.29 3 0 16.74 -999 ? O1 SO4 E 503 >ARG~E 101 60.55 1.13 121.90 61.52 -1.43 120.49 61.04 -0.15 121.19 2 0 15.26 -999 ? CL CL C 602 >LEU.F 5 29.91 38.48 119.82 30.72 36.90 121.04 30.31 37.69 120.43 3 0 15.36 -999 ? O3 SO4 F 502 >SER.F 6 28.42 41.58 116.77 27.71 43.32 118.32 28.07 42.45 117.54 2 0 13.76 -999 ? O3 SO4 F 502 >GLY.F 7 31.36 43.48 115.31 31.34 42.64 115.29 31.35 43.06 115.30 1 0 9.11 -999 ? O3 SO4 F 502 >THR.F 8 34.08 42.42 112.91 35.19 43.46 111.38 34.63 42.94 112.14 2 0 4.22 -999 ? O3 SO4 F 502 >TRP^F 9 33.19 38.51 115.31 31.41 35.08 114.60 32.30 36.80 114.96 3 0 11.85 -999 ? O3 SO4 F 502 >TYR^F 10 39.88 41.42 113.80 38.77 43.91 113.11 39.32 42.67 113.45 3 0 -4.43 -999 ? O3 SO4 F 502s >VAL^F 11 41.08 35.47 113.12 39.47 34.70 111.91 40.27 35.09 112.51 3 0 9.13 -999 ? CL CL F 601 >LEU^F 12 45.25 33.16 113.61 45.84 34.32 115.33 45.54 33.74 114.47 3 0 11.75 -999 ? CL CL F 601 >GLU^F 13 43.45 32.16 107.11 41.86 32.96 105.95 42.66 32.56 106.53 2 0 8.22 -999 ? CL CL F 601 >GLY.F 14 48.03 30.97 107.31 47.26 31.20 106.87 47.65 31.08 107.09 1 0 11.82 -999 ? CL CL F 601 >ASP.F 15 48.00 28.88 102.99 49.11 29.27 101.23 48.56 29.07 102.11 2 0 14.56 -999 ? CL CL F 601 >PRO.F 16 45.06 30.51 99.98 44.74 30.64 102.18 44.90 30.58 101.08 3 0 11.99 -999 ? CL CL F 601 >GLY.F 17 42.14 28.42 104.41 42.90 28.27 104.48 42.52 28.35 104.44 1 0 12.86 -999 ? CL CL F 601 >GLU.F 18 46.49 26.50 105.50 48.57 26.44 105.17 47.53 26.47 105.33 2 0 16.07 -999 ? CL CL F 601 >HIS.F 19 41.33 28.15 109.86 40.19 28.88 108.25 40.76 28.51 109.06 3 0 13.11 -999 ? CL CL F 601 >LEU^F 20 45.66 28.93 114.93 47.09 28.72 116.54 46.38 28.83 115.73 3 0 16.27 -999 ? CL CL F 601 >VAL^F 21 43.64 24.96 116.24 42.19 23.58 115.38 42.91 24.27 115.81 3 0 18.72 -999 ? CL CL E 603 >VAL^F 22 44.67 24.24 119.81 45.71 25.78 120.94 45.19 25.01 120.37 3 0 14.19 -999 ? CL CL E 603 >GLU^F 23 43.60 19.63 119.85 43.70 17.63 119.20 43.65 18.63 119.52 2 0 17.88 -999 ? CL CL E 603 >ALA^F 24 42.87 22.20 125.42 43.57 23.53 125.71 43.22 22.87 125.56 2 0 9.33 -999 ? CL CL E 603 >LEU.F 25 39.26 23.55 127.53 39.87 25.30 128.65 39.56 24.43 128.09 3 0 7.84 -999 ? CL CL E 603 >GLY.F 26 39.12 18.74 126.45 39.09 19.44 126.06 39.10 19.09 126.25 1 0 12.33 -999 ? CL CL E 603 >GLU^F 27 35.95 21.50 122.46 34.37 20.31 123.21 35.16 20.90 122.83 2 0 15.92 -999 ? CL CL E 603 >ARG^F 28 39.78 18.51 117.09 41.81 19.49 115.00 40.80 19.00 116.04 2 0 20.85 -999 ? CL CL E 603 >LEU^F 29 39.93 25.74 121.33 39.22 25.45 123.34 39.58 25.59 122.33 3 0 12.68 -999 ? CL CL E 603 >SER^F 30 40.15 28.05 117.69 40.06 28.95 115.49 40.10 28.50 116.59 2 0 15.63 -999 ? CL CL F 601 >GLY^F 31 40.30 31.74 118.42 40.10 31.68 117.66 40.20 31.71 118.04 1 0 15.72 -999 ? CL CL F 601 >ILE^F 32 36.99 34.86 117.42 35.77 34.83 116.70 36.38 34.84 117.06 3 0 12.96 -999 ? O3 SO4 F 502 >TRP.F 33 42.49 38.34 120.44 43.61 34.93 118.86 43.05 36.64 119.65 3 0 13.76 -999 ? O3 SO4 F 502 >THR.F 34 37.62 41.67 119.02 36.54 42.56 120.69 37.08 42.11 119.85 2 0 11.08 -999 ? O3 SO4 F 502 >SER~F 35 40.16 43.95 117.40 41.77 44.59 119.10 40.97 44.27 118.25 2 0 8.69 -999 ? O4 SO4 F 502 >ARG~F 36 44.27 45.03 111.47 43.40 42.98 109.37 43.83 44.00 110.42 2 0 3.54 -999 ? O1 SO4 F 502s >GLU~F 37 44.21 47.08 117.84 43.48 47.54 115.91 43.84 47.31 116.88 2 0 5.90 -999 ? O4 SO4 F 502 >LEU~F 38 43.12 42.14 120.57 42.47 43.04 122.41 42.80 42.59 121.49 3 0 11.74 -999 ? O4 SO4 F 502 >ALA~F 39 44.92 39.53 117.36 44.04 39.25 116.14 44.48 39.39 116.75 2 0 9.82 -999 ? O1 SO4 F 502 >GLU~F 40 47.65 42.50 114.12 48.15 44.28 113.08 47.90 43.39 113.60 2 0 8.39 -999 ? O4 SO4 F 502 >ALA~F 41 49.46 41.18 119.69 48.70 41.83 120.88 49.08 41.50 120.29 2 0 13.94 -999 ? O4 SO4 F 502 >PHE~F 42 47.70 35.21 119.81 48.01 32.43 120.00 47.85 33.82 119.91 3 0 16.43 -999 ? CL CL E 603 >LEU~F 43 50.38 37.14 115.27 49.30 35.87 113.91 49.84 36.51 114.59 3 0 12.40 -999 ? CL CL F 601 >ALA~F 44 53.52 39.16 117.80 53.30 40.60 118.27 53.41 39.88 118.04 2 0 16.10 -999 ? O4 SO4 F 502 >HIS~F 45 52.83 38.38 122.80 52.83 40.30 123.65 52.83 39.34 123.23 3 0 18.90 -999 ? CL CL E 603 >HIS~F 46 52.11 32.98 120.20 51.25 33.06 122.11 51.68 33.02 121.15 3 0 16.54 -999 ? CL CL E 603 >PRO~F 47 57.31 36.20 117.47 55.93 34.77 116.45 56.62 35.48 116.96 3 0 18.98 -999 ? CL CL F 601 >HIS~F 48 56.18 29.75 116.86 54.62 29.39 118.22 55.40 29.57 117.54 3 0 20.69 -999 ? CL CL E 603 >LEU~F 49 52.03 31.12 114.49 51.16 30.15 116.23 51.59 30.64 115.36 3 0 16.93 -999 ? CL CL F 601 >GLY~F 50 53.91 32.74 110.76 53.18 32.50 111.13 53.55 32.62 110.94 1 0 15.19 -999 ? CL CL F 601 >MET?F 51 50.23 33.52 110.32 48.27 30.40 112.48 49.25 31.96 111.40 2 0 13.96 -999 ? CL CL F 601 >ARG^F 52 48.91 37.83 105.88 49.89 38.93 103.20 49.40 38.38 104.54 2 0 8.47 -999 ? CL CL F 601 >VAL^F 53 45.19 38.29 110.94 45.01 39.49 112.74 45.10 38.89 111.84 3 0 6.91 -999 ? CL CL F 601 >SER^F 54 42.12 38.24 108.71 43.00 36.41 107.39 42.56 37.32 108.05 2 0 5.02 -999 ? CL CL F 601 >ALA^F 55 39.08 40.39 109.31 39.04 41.88 109.02 39.06 41.13 109.17 2 0 -3.78 -999 ? O1 SO4 F 502s >LEU^F 56 35.41 37.48 109.88 36.41 35.62 109.36 35.91 36.55 109.62 3 0 8.62 -999 ? CL CL F 601 >GLU.F 57 34.93 42.97 107.19 35.72 44.78 106.40 35.32 43.87 106.80 2 0 4.89 -999 ? O3 SO4 F 502 >SER~F 58 30.59 40.49 106.85 31.38 39.08 105.05 30.99 39.79 105.95 2 0 11.06 -999 ? O3 SO4 F 502 >ARG~F 59 25.54 35.94 107.77 22.53 35.35 107.95 24.04 35.64 107.86 2 0 19.23 -999 ? O3 SO4 F 502 >ALA~F 60 29.12 36.06 104.74 29.27 36.64 103.32 29.19 36.35 104.03 2 0 13.97 -999 ? CL CL F 601 >LEU~F 61 33.71 36.98 106.12 35.14 37.57 104.62 34.42 37.27 105.37 3 0 8.73 -999 ? CL CL F 601 >LYS~F 62 31.56 34.79 109.44 30.06 39.95 112.83 30.81 37.37 111.14 2 0 10.60 -999 ? O3 SO4 F 502 >GLU~F 63 27.04 32.97 107.53 25.56 31.76 108.47 26.30 32.37 108.00 2 0 19.14 -999 ? O3 SO4 F 502 >ALA~F 64 32.16 30.70 105.83 32.86 31.51 104.74 32.51 31.10 105.29 2 0 13.51 -999 ? CL CL F 601 >TYR~F 65 35.72 31.73 110.82 37.26 31.25 113.08 36.49 31.49 111.95 3 0 12.73 -999 ? CL CL F 601 >LEU~F 66 30.71 29.28 111.52 30.47 30.48 113.30 30.59 29.88 112.41 3 0 17.43 -999 ? CL CL F 601 >ARG~F 67 29.51 25.02 105.83 30.06 23.78 103.07 29.78 24.40 104.45 2 0 21.42 -999 ? CL CL F 601 >ALA~F 68 35.52 25.97 108.15 36.49 27.14 107.91 36.00 26.56 108.03 2 0 15.28 -999 ? CL CL F 601 >LEU~F 69 35.17 26.20 113.05 36.21 27.96 113.82 35.69 27.08 113.44 3 0 17.22 -999 ? CL CL F 601 >GLY~F 70 33.06 22.62 111.38 33.80 22.72 111.00 33.43 22.67 111.19 1 0 21.38 -999 ? CL CL F 601 >MET?F 71 35.17 21.04 108.65 35.06 23.10 104.84 35.12 22.07 106.74 2 0 19.47 -999 ? CL CL F 601 >LEU~F 72 38.70 22.63 111.43 40.41 23.51 110.42 39.55 23.07 110.93 3 0 18.95 -999 ? CL CL F 601 >GLN.F 73 37.40 17.54 112.83 35.81 16.36 112.11 36.60 16.95 112.47 2 0 25.85 -999 ? CL CL E 603 >VAL.F 74 36.35 22.67 116.11 37.86 24.24 116.00 37.11 23.46 116.05 3 0 19.68 -999 ? CL CL E 603 >GLU.F 75 32.32 20.79 118.15 31.70 19.08 119.19 32.01 19.94 118.67 2 0 20.80 -999 ? CL CL E 603 >ALA^F 76 34.50 25.91 120.60 34.77 25.41 122.01 34.64 25.66 121.31 2 0 15.16 -999 ? CL CL E 603 >VAL^F 77 36.35 29.18 120.24 36.18 30.41 118.43 36.27 29.80 119.34 3 0 16.81 -999 ? CL CL E 603 >MET?F 78 38.21 31.42 122.68 41.12 29.41 125.06 39.66 30.41 123.87 2 0 9.79 -999 ? CL CL E 603 >VAL^F 79 37.35 35.12 122.57 35.28 35.79 122.39 36.32 35.45 122.48 3 0 16.09 -999 ? O3 SO4 F 502 >ASP.F 80 39.51 38.85 123.71 38.80 40.35 122.39 39.16 39.60 123.05 2 0 13.25 -999 ? O3 SO4 F 502 >TYR.F 81 44.03 33.08 124.60 45.83 31.85 126.39 44.93 32.47 125.49 3 0 10.35 -999 ? CL CL E 603 >ARG.F 82 44.56 40.34 126.87 41.73 41.54 126.92 43.14 40.94 126.89 2 0 16.22 -999 ? CL CL E 603 >PRO.F 83 49.26 35.81 128.25 47.18 36.20 128.93 48.22 36.00 128.59 3 0 11.51 -999 ? CL CL E 603 >GLY.F 84 46.23 39.17 131.50 45.79 38.60 131.26 46.01 38.88 131.38 1 0 12.59 -999 ? CL CL E 603 >THR.F 85 42.60 38.01 131.65 42.02 37.17 129.74 42.31 37.59 130.70 2 0 11.06 -999 ? CL CL E 603 >HIS.F 86 38.83 38.06 134.19 37.95 39.18 132.66 38.39 38.62 133.43 3 0 12.53 -999 ? CL CL E 603 >ARG.F 87 36.24 32.80 135.24 34.58 31.57 137.51 35.41 32.19 136.37 2 0 10.43 -999 ? CL CL E 603 >ALA.F 88 38.89 32.22 129.49 39.27 30.77 129.22 39.08 31.49 129.36 2 0 7.50 -999 ? CL CL E 603 >GLN.F 89 36.24 35.95 127.53 36.50 37.85 126.57 36.37 36.90 127.05 2 0 14.89 -999 ? CL CL E 603 >VAL^F 90 34.91 30.31 125.35 35.78 28.36 125.72 35.34 29.33 125.54 3 0 12.14 -999 ? CL CL E 603 >ALA^F 91 32.10 30.47 122.80 32.03 31.67 121.87 32.07 31.07 122.34 2 0 17.48 -999 ? CL CL E 603 >ARG^F 92 29.74 24.60 123.09 32.16 22.82 123.64 30.95 23.71 123.36 2 0 16.15 -999 ? CL CL E 603 >VAL~F 93 30.52 27.16 117.77 31.73 26.37 116.15 31.13 26.77 116.96 3 0 21.23 -999 ? CL CL F 601 >LYS~F 94 26.90 26.07 118.00 22.34 23.01 121.25 24.62 24.54 119.62 2 0 25.19 -999 ? CL CL E 603 >ASP~F 95 26.34 29.84 121.01 25.63 28.41 122.40 25.99 29.13 121.71 2 0 21.48 -999 ? CL CL E 603 >LEU~F 96 29.70 31.31 117.00 31.24 32.27 118.15 30.47 31.79 117.57 3 0 17.66 -999 ? O3 SO4 F 502 >LEU~F 97 25.79 28.63 114.28 26.81 27.54 112.72 26.30 28.08 113.50 3 0 21.69 -999 ? O3 SO4 F 502 >GLU~F 98 21.89 29.56 117.39 20.88 28.96 119.15 21.38 29.26 118.27 2 0 25.92 -999 ? O3 SO4 F 502 >GLU~F 99 25.68 36.68 117.82 27.45 37.19 118.82 26.57 36.94 118.32 2 0 16.42 -999 ? O3 SO4 F 502 >VAL~F 100 25.83 35.04 113.06 27.53 34.21 112.02 26.68 34.62 112.54 3 0 16.40 -999 ? O3 SO4 F 502 >ARG~F 101 20.23 31.06 111.59 21.69 28.63 112.77 20.96 29.84 112.18 2 0 24.13 -999 ? O3 SO4 F 502 >ARG.F 102 19.79 37.03 116.61 21.44 37.06 119.18 20.62 37.04 117.89 2 0 21.17 -999 ? O3 SO4 F 502 >ALA.F 103 24.24 39.72 111.51 25.69 39.35 111.79 24.97 39.54 111.65 2 0 14.45 -999 ? O3 SO4 F 502 >ASP.G 4 22.27 46.03 76.41 21.13 47.69 75.81 21.70 46.86 76.11 2 0 10.34 -999 ? O1 SO4 A 501 >LEU.G 5 22.48 42.27 72.75 24.37 41.20 72.71 23.42 41.73 72.73 3 0 12.23 -999 ? O1 SO4 A 501 >SER.G 6 19.03 45.53 72.48 17.07 46.79 73.20 18.05 46.16 72.84 2 0 10.82 -999 ? CL CL G 606 >GLY.G 7 19.06 47.59 69.29 19.33 46.81 69.26 19.19 47.20 69.27 1 0 9.50 -999 ? CL CL G 606 >THR.G 8 20.88 47.27 65.95 20.91 48.50 64.16 20.90 47.88 65.06 2 0 4.87 -999 ? O3 SO4 G 505 >TRP^G 9 22.70 43.54 68.34 21.87 39.70 68.30 22.29 41.62 68.32 3 0 11.36 -999 ? CL CL G 606 >TYR^G 10 26.64 48.21 64.23 24.63 50.14 64.28 25.64 49.17 64.25 3 0 -4.77 -999 ? O3 SO4 G 505s >VAL^G 11 28.76 42.74 62.52 27.03 41.43 62.34 27.90 42.09 62.43 3 0 9.38 -999 ? CL CL G 605 >LEU^G 12 32.94 41.59 60.50 34.09 43.19 61.39 33.51 42.39 60.94 3 0 11.66 -999 ? CL CL G 605 >GLU^G 13 28.80 39.62 55.39 26.69 39.83 55.30 27.75 39.72 55.34 2 0 8.62 -999 ? CL CL G 605 >GLY.G 14 32.95 39.17 53.69 32.11 38.86 53.71 32.53 39.01 53.70 1 0 12.48 -999 ? CL CL G 605 >ASP.G 15 32.53 35.13 50.97 34.36 35.48 49.95 33.45 35.30 50.46 2 0 17.12 -999 ? CL CL G 605 >PRO.G 16 27.80 35.91 49.71 28.77 35.70 51.71 28.28 35.81 50.71 3 0 13.96 -999 ? CL CL G 605 >GLY.G 17 27.86 33.80 55.41 28.53 34.18 55.16 28.19 33.99 55.28 1 0 14.74 -999 ? CL CL G 605 >GLU.G 18 33.85 34.86 55.73 35.14 35.13 54.07 34.49 34.99 54.90 2 0 16.86 -999 ? CL CL G 605 >HIS.G 19 29.24 36.44 59.80 27.50 36.26 58.63 28.37 36.35 59.21 3 0 12.79 -999 ? CL CL G 605 >LEU.G 20 35.78 37.81 61.03 37.84 38.45 61.28 36.81 38.13 61.15 3 0 16.57 -999 ? CL CL G 605 >VAL^G 21 35.75 33.46 63.03 34.46 31.72 63.13 35.11 32.59 63.08 3 0 20.03 -999 ? CL CL G 605 >VAL^G 22 38.63 33.05 65.41 39.36 34.45 66.93 39.00 33.75 66.17 3 0 22.72 -999 ? CL CL G 605 >GLU^G 23 38.78 27.82 66.13 39.32 26.06 65.10 39.05 26.94 65.62 2 0 19.33 -999 ? CL CL B 607 >ALA.G 24 40.99 31.46 70.47 40.78 32.95 70.70 40.88 32.20 70.58 2 0 20.78 -999 ? CL CL B 607 >LEU.G 25 40.62 29.73 74.40 41.50 31.38 75.50 41.06 30.56 74.95 3 0 16.98 -999 ? CL CL B 607 >GLY.G 26 39.87 26.05 71.23 39.52 26.79 71.26 39.69 26.42 71.24 1 0 14.86 -999 ? CL CL B 607 >GLU.G 27 35.29 28.01 73.32 33.19 27.96 73.01 34.24 27.98 73.16 2 0 14.94 -999 ? CL CL B 607 >ARG^G 28 34.39 26.31 65.21 34.91 27.45 62.40 34.65 26.88 63.81 2 0 22.04 -999 ? CL CL B 607 >LEU^G 29 35.19 33.51 69.32 34.93 33.52 71.45 35.06 33.52 70.38 3 0 19.89 -999 ? O1 SO4 A 501 >SER^G 30 33.04 35.63 66.16 31.86 36.29 64.21 32.45 35.96 65.18 2 0 16.11 -999 ? CL CL G 605 >GLY^G 31 32.22 39.21 67.04 31.75 39.02 66.45 31.99 39.11 66.75 1 0 16.07 -999 ? CL CL G 605 >ILE^G 32 28.06 41.09 67.82 26.71 40.55 67.56 27.39 40.82 67.69 3 0 13.55 -999 ? O3 SO4 G 505 >TRP^G 33 32.74 45.96 68.24 33.60 43.11 65.66 33.17 44.54 66.95 3 0 13.78 -999 ? O3 SO4 G 505 >THR.G 34 26.77 47.73 69.48 27.00 47.49 71.62 26.89 47.61 70.55 2 0 11.77 -999 ? O3 SO4 G 505 >SER~G 35 27.74 50.76 67.38 29.77 51.58 68.44 28.76 51.17 67.91 2 0 9.12 -999 ? O1 SO4 G 505 >ARG~G 36 28.76 52.87 60.29 26.18 51.29 59.87 27.47 52.08 60.08 2 0 -2.58 -999 ? O2 SO4 G 505s >GLU~G 37 33.49 55.20 65.92 33.48 57.29 66.29 33.49 56.25 66.11 2 0 10.78 -999 ? O1 SO4 G 505 >LEU~G 38 32.46 50.14 68.53 33.29 49.10 70.25 32.88 49.62 69.39 3 0 12.31 -999 ? O1 SO4 G 505 >ALA~G 39 32.86 47.95 64.57 31.55 47.55 63.90 32.20 47.75 64.24 2 0 9.67 -999 ? O1 SO4 G 505 >GLU~G 40 32.97 51.33 60.46 33.66 50.75 58.53 33.31 51.04 59.50 2 0 9.69 -999 ? CL CL G 605 >ALA~G 41 37.43 50.97 64.44 37.26 51.51 65.85 37.35 51.24 65.15 2 0 13.63 -999 ? O1 SO4 G 505 >PHE~G 42 37.56 44.76 65.27 38.69 42.21 65.21 38.12 43.49 65.24 3 0 16.96 -999 ? CL CL G 605 >LEU~G 43 36.64 47.14 60.14 36.25 46.27 58.20 36.45 46.71 59.17 3 0 12.29 -999 ? CL CL G 605 >ALA~G 44 40.30 49.64 60.55 40.21 51.01 61.23 40.25 50.32 60.89 2 0 15.81 -999 ? O1 SO4 G 505 >HIS~G 45 43.26 48.62 64.76 43.71 50.42 65.76 43.49 49.52 65.26 3 0 19.74 -999 ? O1 SO4 G 505 >HIS.G 46 41.54 43.27 62.56 41.91 43.23 64.62 41.73 43.25 63.59 3 0 19.30 -999 ? CL CL G 605 >PRO.G 47 44.02 46.86 57.61 42.79 45.00 57.41 43.41 45.93 57.51 3 0 18.95 -999 ? CL CL G 605 >HIS.G 48 45.72 43.34 54.42 46.81 45.13 54.43 46.26 44.23 54.43 3 0 22.04 -999 ? CL CL G 605 >LEU.G 49 40.19 40.18 56.67 41.68 39.56 58.12 40.93 39.87 57.40 3 0 18.33 -999 ? CL CL G 605 >GLY.G 50 37.97 41.67 52.73 37.89 41.63 53.53 37.93 41.65 53.13 1 0 15.20 -999 ? CL CL G 605 >MET?G 51 35.54 42.51 55.54 35.18 39.48 57.27 35.36 40.99 56.41 2 0 13.71 -999 ? CL CL G 605 >ARG^G 52 30.41 44.94 52.85 29.50 42.06 52.35 29.95 43.50 52.60 2 0 8.65 -999 ? CL CL G 605 >VAL^G 53 30.64 46.42 58.58 30.96 47.69 60.31 30.80 47.06 59.44 3 0 7.11 -999 ? CL CL G 605 >SER^G 54 26.98 45.42 58.15 27.44 43.88 56.33 27.21 44.65 57.24 2 0 5.13 -999 ? CL CL G 605 >ALA^G 55 24.05 46.43 60.35 23.62 47.90 60.37 23.83 47.16 60.36 2 0 4.38 -999 ? O3 SO4 G 505 >LEU^G 56 21.68 42.78 62.26 22.90 41.26 61.34 22.29 42.02 61.80 3 0 8.73 -999 ? CL CL G 605 >GLU.G 57 18.69 47.86 60.79 18.82 46.52 59.14 18.76 47.19 59.97 2 0 6.79 -999 ? CL CL G 605 >SER~G 58 15.49 43.58 62.62 15.58 42.44 60.48 15.54 43.01 61.55 2 0 5.28 -999 ? CL CL G 606 >ARG~G 59 12.62 40.04 67.58 11.40 40.07 70.40 12.01 40.05 68.99 2 0 -7.45 -999 ? CL CL G 606s >ALA~G 60 14.89 38.56 61.25 13.98 38.98 60.10 14.44 38.77 60.68 2 0 6.65 -999 ? CL CL G 606 >LEU~G 61 18.81 41.20 60.07 18.49 42.39 58.30 18.65 41.80 59.18 3 0 8.52 -999 ? CL CL G 606 >LYS~G 62 20.01 39.02 63.68 18.97 43.48 68.04 19.49 41.25 65.86 2 0 8.03 -999 ? CL CL G 606 >GLU~G 63 16.54 33.89 63.65 14.58 33.44 63.07 15.56 33.67 63.36 2 0 10.86 -999 ? CL CL G 606 >ALA~G 64 19.69 34.75 60.16 19.40 35.53 58.90 19.54 35.14 59.53 2 0 12.33 -999 ? CL CL G 606 >TYR~G 65 24.79 37.49 62.40 27.27 37.73 63.65 26.03 37.61 63.03 3 0 12.72 -999 ? CL CL G 605 >LEU~G 66 22.16 34.10 65.57 22.54 35.40 67.26 22.35 34.75 66.42 3 0 14.03 -999 ? CL CL G 606 >ARG~G 67 18.18 29.80 61.79 16.99 29.70 58.95 17.59 29.75 60.37 2 0 9.08 -999 ? O3 SO4 L 508 >ALA~G 68 24.79 31.11 60.05 25.17 32.38 59.27 24.98 31.75 59.66 2 0 16.12 -999 ? CL CL G 605 >LEU~G 69 27.11 32.17 64.17 28.27 33.97 63.91 27.69 33.07 64.04 3 0 17.34 -999 ? CL CL G 605 >GLY~G 70 25.47 28.08 64.53 25.78 28.18 63.78 25.63 28.13 64.15 1 0 19.26 -999 ? O3 SO4 L 508 >MET?G 71 25.78 26.09 61.32 22.83 26.34 58.20 24.31 26.22 59.76 2 0 14.35 -999 ? O3 SO4 L 508 >LEU~G 72 29.99 28.39 60.76 29.93 28.86 58.64 29.96 28.63 59.70 3 0 20.58 -999 ? CL CL G 605 >GLN.G 73 30.35 23.31 63.69 28.46 22.46 64.22 29.40 22.88 63.96 2 0 19.52 -999 ? CL CL B 607 >VAL.G 74 30.42 29.05 66.31 30.92 30.96 65.43 30.67 30.00 65.87 3 0 21.49 -999 ? CL CL B 607 >GLU.G 75 31.30 27.62 71.10 32.42 27.04 69.40 31.86 27.33 70.25 2 0 16.62 -999 ? CL CL B 607 >ALA^G 76 29.88 32.20 71.17 30.63 32.10 72.50 30.26 32.15 71.83 2 0 17.75 -999 ? O1 SO4 A 501 >VAL^G 77 30.24 35.83 70.15 28.26 36.19 69.34 29.25 36.01 69.74 3 0 17.18 -999 ? O1 SO4 A 501 >MET?G 78 32.34 38.52 71.78 36.51 37.98 71.84 34.43 38.25 71.81 2 0 17.31 -999 ? O4 SO4 A 501 >VAL^G 79 30.37 41.72 72.19 28.32 41.93 72.88 29.34 41.83 72.53 3 0 12.50 -999 ? O1 SO4 A 501 >ASP.G 80 31.55 46.04 72.49 29.78 46.93 71.78 30.66 46.49 72.14 2 0 13.24 -999 ? O1 SO4 A 501 >TYR.G 81 37.61 42.23 70.64 40.28 41.51 71.09 38.94 41.87 70.87 3 0 18.22 -999 ? O4 SO4 A 501 >ARG.G 82 37.87 50.19 72.92 38.42 52.84 74.38 38.15 51.51 73.65 2 0 16.74 -999 ? O4 SO4 A 501 >PRO.G 83 42.54 46.56 70.58 41.40 46.19 72.44 41.97 46.38 71.51 3 0 19.44 -999 ? O4 SO4 A 501 >GLY.G 84 42.17 48.42 75.80 41.47 48.23 75.44 41.82 48.33 75.62 1 0 17.12 -999 ? O4 SO4 A 501 >THR.G 85 39.04 47.55 77.76 37.38 46.43 76.94 38.21 46.99 77.35 2 0 12.39 -999 ? O4 SO4 A 501 >HIS.G 86 36.21 47.74 81.59 36.17 49.83 81.70 36.19 48.79 81.65 3 0 9.42 -999 ? O4 SO4 A 501 >ARG.G 87 38.82 39.25 80.30 40.12 36.52 80.81 39.47 37.89 80.55 2 0 15.32 -999 ? O4 SO4 A 501 >ALA.G 88 34.96 42.19 76.01 35.24 41.89 74.54 35.10 42.04 75.28 2 0 13.20 -999 ? O4 SO4 A 501 >GLN^G 89 29.95 40.73 78.90 29.50 42.32 80.26 29.73 41.53 79.58 2 0 5.71 -999 ? O1 SO4 A 501 >VAL^G 90 31.09 37.03 75.56 32.48 35.39 75.15 31.79 36.21 75.35 3 0 13.49 -999 ? O1 SO4 A 501 >ALA^G 91 27.65 35.70 74.66 26.71 36.78 74.12 27.18 36.24 74.39 2 0 12.84 -999 ? O1 SO4 A 501 >ARG^G 92 26.45 28.76 75.33 24.31 26.59 75.43 25.38 27.67 75.38 2 0 16.83 -999 ? CL CL B 607 >VAL~G 93 25.16 31.86 70.16 26.04 31.61 68.16 25.60 31.74 69.16 3 0 18.96 -999 ? CL CL G 606 >LYS~G 94 22.50 29.32 71.18 25.83 24.00 71.80 24.16 26.66 71.49 2 0 15.92 -999 ? CL CL B 607 >ASP~G 95 22.25 32.26 75.05 22.57 30.72 76.46 22.41 31.49 75.76 2 0 16.33 -999 ? O1 SO4 A 501 >LEU~G 96 22.44 35.54 70.93 23.84 36.89 71.84 23.14 36.22 71.38 3 0 15.40 -999 ? CL CL G 606 >LEU~G 97 20.14 31.37 68.54 19.88 30.94 66.44 20.01 31.16 67.49 3 0 15.46 -999 ? CL CL G 606 >GLU~G 98 15.62 30.74 73.52 15.91 29.96 75.47 15.76 30.35 74.50 2 0 18.46 -999 ? CL CL G 606 >GLU~G 99 18.09 35.65 74.54 19.44 36.99 75.48 18.76 36.32 75.01 2 0 13.44 -999 ? O1 SO4 A 501 >VAL~G 100 15.93 36.82 69.19 17.19 37.18 67.45 16.56 37.00 68.32 3 0 9.33 -999 ? CL CL G 606 >ARG~G 101 15.20 30.74 66.21 13.63 29.48 63.88 14.41 30.10 65.05 2 0 10.84 -999 ? O3 SO4 L 508 >LEU.H 5 60.00 32.81 55.40 58.01 32.39 56.15 59.00 32.60 55.78 3 0 37.73 -999 ? CL CL G 605 >SER.H 6 64.27 30.96 56.72 65.91 32.25 55.47 65.09 31.60 56.09 2 0 42.84 -999 ? CL CL B 607 >GLY.H 7 65.12 32.19 60.20 64.35 31.89 60.03 64.74 32.04 60.11 1 0 39.59 -999 ? CL CL B 607 >THR.H 8 63.27 31.75 63.49 63.74 31.86 65.61 63.51 31.80 64.55 2 0 35.82 -999 ? CL CL B 607 >TRP^H 9 60.04 30.70 60.40 58.09 27.60 58.96 59.06 29.15 59.68 3 0 34.34 -999 ? CL CL B 607 >TYR^H 10 59.07 35.09 66.21 61.83 35.39 66.57 60.45 35.24 66.39 3 0 34.75 -999 ? CL CL B 607 >VAL^H 11 53.74 32.22 66.51 54.08 30.13 66.02 53.91 31.17 66.26 3 0 28.07 -999 ? CL CL B 607 >LEU^H 12 49.78 33.73 68.66 49.94 35.88 68.54 49.86 34.81 68.60 3 0 26.85 -999 ? CL CL B 607 >GLU^H 13 51.65 28.70 71.91 52.81 26.98 71.50 52.23 27.84 71.71 2 0 22.58 -999 ? CL CL B 607 >GLY.H 14 47.85 29.70 74.59 48.24 29.03 74.24 48.04 29.37 74.42 1 0 19.64 -999 ? CL CL B 607 >ASP.H 15 46.73 26.52 78.05 46.41 27.96 79.56 46.57 27.24 78.81 2 0 16.38 -999 ? CL CL B 607 >PRO.H 16 50.53 23.55 77.96 49.39 24.29 76.20 49.96 23.92 77.08 3 0 16.90 -999 ? CL CL B 607 >GLY.H 17 48.28 22.90 72.37 48.22 23.61 72.51 48.25 23.26 72.44 1 0 16.84 -999 ? CL CL B 607 >GLU.H 18 45.54 27.23 73.32 44.11 27.35 74.87 44.83 27.29 74.10 2 0 15.65 -999 ? CL CL B 607 >HIS.H 19 49.12 26.58 67.39 50.88 25.54 67.84 50.00 26.06 67.61 3 0 22.14 -999 ? CL CL B 607 >LEU.H 20 46.22 32.31 66.55 45.08 34.15 66.52 45.65 33.23 66.53 3 0 24.84 -999 ? CL CL B 607 >VAL^H 21 43.32 30.15 63.65 42.93 28.11 63.03 43.12 29.13 63.34 3 0 23.40 -999 ? CL CL B 607 >VAL^H 22 41.19 32.72 61.88 41.87 34.61 60.99 41.53 33.67 61.43 3 0 22.90 -999 ? CL CL G 605 >GLU^H 23 37.76 30.14 60.07 36.20 28.72 60.12 36.98 29.43 60.09 2 0 22.98 -999 ? CL CL G 605 >ALA^H 24 39.02 34.89 56.42 39.77 36.09 56.98 39.39 35.49 56.70 2 0 19.38 -999 ? CL CL G 605 >LEU.H 25 41.22 35.26 52.65 41.99 37.28 52.90 41.60 36.27 52.78 3 0 20.98 -999 ? CL CL G 605 >GLY.H 26 37.77 31.76 52.33 38.41 31.84 52.77 38.09 31.80 52.55 1 0 21.35 -999 ? CL CL G 605 >GLU^H 27 41.37 28.73 52.54 43.28 28.66 51.64 42.32 28.70 52.09 2 0 27.34 -999 ? CL CL G 605 >ARG^H 28 39.87 25.17 58.87 39.74 25.48 61.92 39.80 25.33 60.40 2 0 21.82 -999 ? CL CL B 607 >LEU^H 29 44.56 32.10 57.90 44.21 32.73 55.88 44.38 32.42 56.89 3 0 25.27 -999 ? CL CL G 605 >SER^H 30 47.31 30.73 61.00 48.70 29.52 62.56 48.01 30.13 61.78 2 0 26.45 -999 ? CL CL B 607 >GLY^H 31 50.08 33.25 61.41 50.32 32.60 61.77 50.20 32.93 61.59 1 0 29.97 -999 ? CL CL G 605 >ILE^H 32 54.57 32.29 60.35 55.29 31.04 60.15 54.93 31.67 60.25 3 0 32.47 -999 ? CL CL B 607 >TRP.H 33 53.83 39.11 62.72 50.88 36.82 63.96 52.36 37.96 63.34 3 0 30.42 -999 ? CL CL G 605 >THR.H 34 59.63 36.78 61.20 59.70 37.66 59.22 59.66 37.22 60.21 2 0 36.73 -999 ? CL CL G 605 >SER~H 35 60.39 38.79 64.33 61.10 40.46 62.72 60.75 39.62 63.53 2 0 37.86 -999 ? CL CL G 605 >ARG~H 36 60.45 38.21 71.69 60.90 35.17 71.59 60.67 36.69 71.64 2 0 33.21 -999 ? CL CL B 607 >GLU~H 37 59.15 44.80 67.29 60.58 46.37 67.03 59.86 45.59 67.16 2 0 37.11 -999 ? O4 SO4 A 501 >LEU~H 38 56.75 41.43 63.52 57.52 42.77 62.02 57.13 42.10 62.77 3 0 33.73 -999 ? CL CL G 605 >ALA~H 39 54.39 39.12 66.54 54.93 37.71 66.77 54.66 38.42 66.65 2 0 32.53 -999 ? CL CL B 607 >GLU~H 40 55.88 39.94 71.71 57.55 40.33 72.95 56.71 40.13 72.33 2 0 32.11 -999 ? O4 SO4 A 501 >ALA~H 41 53.08 43.97 68.18 53.74 44.62 66.96 53.41 44.30 67.57 2 0 31.03 -999 ? O1 SO4 G 505 >PHE~H 42 49.00 40.06 65.59 46.54 38.83 65.06 47.77 39.45 65.32 3 0 26.39 -999 ? CL CL G 605 >LEU~H 43 50.51 39.34 70.93 49.95 37.99 72.52 50.23 38.67 71.73 3 0 26.59 -999 ? O4 SO4 A 501 >ALA~H 44 49.57 43.64 71.93 50.68 44.68 71.82 50.13 44.16 71.88 2 0 26.13 -999 ? O4 SO4 A 501 >HIS~H 45 47.17 46.13 67.64 47.61 48.06 66.94 47.39 47.10 67.29 3 0 24.47 -999 ? O1 SO4 G 505 >HIS~H 46 44.53 40.63 67.90 44.17 41.37 65.97 44.35 41.00 66.93 3 0 23.62 -999 ? CL CL G 605 >PRO.H 47 44.80 43.35 73.93 44.37 41.23 73.39 44.59 42.29 73.66 3 0 20.22 -999 ? O4 SO4 A 501 >HIS.H 48 41.01 40.53 77.10 41.31 42.00 78.58 41.16 41.26 77.84 3 0 15.37 -999 ? O4 SO4 A 501 >LEU.H 49 43.04 35.75 72.25 41.69 36.49 70.74 42.37 36.12 71.50 3 0 21.68 -999 ? O4 SO4 A 501 >GLY.H 50 44.99 33.88 76.19 45.11 34.09 75.39 45.05 33.98 75.79 1 0 21.04 -999 ? CL CL B 607 >MET?H 51 47.76 33.92 73.60 46.48 32.11 70.85 47.12 33.01 72.22 2 0 22.14 -999 ? CL CL B 607 >ARG^H 52 53.59 33.24 77.15 55.40 33.24 79.64 54.50 33.24 78.40 2 0 26.43 -999 ? CL CL B 607 >VAL^H 53 54.39 34.45 71.46 55.03 36.22 70.35 54.71 35.33 70.91 3 0 29.15 -999 ? CL CL B 607 >SER^H 54 56.60 31.40 70.89 54.89 29.98 71.85 55.74 30.69 71.37 2 0 25.60 -999 ? CL CL B 607 >ALA^H 55 59.92 31.00 69.07 61.18 31.61 69.68 60.55 31.31 69.38 2 0 32.09 -999 ? CL CL B 607 >LEU^H 56 59.33 27.91 65.50 57.31 27.27 65.91 58.32 27.59 65.71 3 0 29.75 -999 ? CL CL B 607 >GLU.H 57 65.10 28.19 68.60 65.78 29.28 70.28 65.44 28.74 69.44 2 0 34.67 -999 ? CL CL B 607 >SER~H 58 64.85 24.75 65.30 63.98 23.72 67.32 64.41 24.24 66.31 2 0 32.37 -999 ? CL CL B 607 >ARG~H 59 67.47 20.89 62.11 68.93 20.59 59.44 68.21 20.74 60.78 2 0 39.84 -999 ? CL CL B 607 >ALA~H 60 62.23 20.29 65.38 62.86 19.98 66.74 62.54 20.13 66.06 2 0 30.90 -999 ? CL CL B 607 >LEU~H 61 60.18 24.20 67.39 60.50 24.27 69.53 60.34 24.24 68.46 3 0 28.89 -999 ? CL CL B 607 >LYS~H 62 59.08 24.19 63.02 62.92 28.20 60.03 61.00 26.19 61.53 2 0 36.52 -999 ? CL CL B 607 >GLU~H 63 59.95 19.77 60.49 61.47 18.31 60.49 60.71 19.04 60.49 2 0 32.96 -999 ? CL CL B 607 >ALA~H 64 56.06 20.27 65.01 56.66 20.32 66.41 56.36 20.30 65.71 2 0 25.89 -999 ? CL CL B 607 >TYR~H 65 53.98 25.99 63.69 52.10 27.99 63.14 53.04 26.99 63.42 3 0 27.13 -999 ? CL CL B 607 >LEU~H 66 54.35 22.44 59.44 55.11 24.10 58.29 54.73 23.27 58.87 3 0 30.10 -999 ? CL CL B 607 >ARG~H 67 55.33 16.52 62.09 57.94 14.94 61.70 56.64 15.73 61.89 2 0 29.37 -999 ? CL CL B 607 >ALA~H 68 50.27 20.84 64.42 50.83 21.76 65.48 50.55 21.30 64.95 2 0 22.46 -999 ? CL CL B 607 >LEU~H 69 49.30 24.05 60.85 49.46 26.17 61.27 49.38 25.11 61.06 3 0 25.92 -999 ? CL CL B 607 >GLY~H 70 47.88 19.68 60.19 47.57 19.99 60.94 47.73 19.84 60.56 1 0 24.39 -999 ? CL CL B 607 >MET?H 71 45.74 18.59 63.13 48.23 16.98 66.29 46.99 17.79 64.71 2 0 19.29 -999 ? CL CL B 607 >LEU~H 72 44.58 23.24 63.44 44.42 24.10 65.40 44.50 23.67 64.42 3 0 20.37 -999 ? CL CL B 607 >GLN.H 73 40.91 20.69 60.26 41.56 18.71 59.83 41.23 19.70 60.04 2 0 22.12 -999 ? CL CL B 607 >VAL.H 74 45.08 24.89 58.58 45.84 26.32 60.03 45.46 25.60 59.30 3 0 25.75 -999 ? CL CL B 607 >GLU.H 75 44.31 23.35 53.99 42.40 23.39 53.07 43.35 23.37 53.53 2 0 29.71 -999 ? CL CL B 607 >ALA^H 76 47.80 28.37 54.91 47.11 29.14 53.79 47.46 28.76 54.35 2 0 29.53 -999 ? CL CL G 605 >VAL^H 77 49.36 31.10 57.04 51.11 29.99 57.67 50.24 30.54 57.36 3 0 31.10 -999 ? CL CL G 605 >MET?H 78 49.67 34.86 56.80 46.10 37.20 56.78 47.88 36.03 56.79 2 0 24.10 -999 ? CL CL G 605 >VAL^H 79 53.30 35.96 56.97 54.94 35.01 55.91 54.12 35.48 56.44 3 0 32.10 -999 ? CL CL G 605 >ASP.H 80 55.21 39.72 58.44 57.05 38.81 58.96 56.13 39.26 58.70 2 0 33.85 -999 ? CL CL G 605 >TYR.H 81 47.90 40.16 59.69 45.54 41.66 59.60 46.72 40.91 59.65 3 0 23.51 -999 ? CL CL G 605 >ARG.H 82 53.70 44.65 59.65 54.79 46.19 57.22 54.24 45.42 58.44 2 0 30.23 -999 ? CL CL G 605 >PRO.H 83 46.99 46.97 60.98 48.36 46.39 59.32 47.67 46.68 60.15 3 0 23.44 -999 ? CL CL G 605 >GLY.H 84 49.85 48.28 55.84 49.11 48.01 55.57 49.48 48.14 55.71 1 0 25.21 -999 ? CL CL G 605 >THR.H 85 49.55 49.34 52.20 50.60 50.76 50.94 50.07 50.05 51.57 2 0 26.58 -999 ? CL CL G 605 >HIS.H 86 53.07 46.71 53.39 53.94 48.09 54.71 53.51 47.40 54.05 3 0 28.94 -999 ? CL CL G 605 >ARG.H 87 51.02 41.91 46.88 53.23 44.04 46.66 52.13 42.98 46.77 2 0 30.38 -999 ? CL CL G 605 >ALA.H 88 48.61 40.32 52.40 47.25 39.72 52.72 47.93 40.02 52.56 2 0 24.37 -999 ? CL CL G 605 >GLN.H 89 53.17 39.44 52.44 54.96 40.14 53.40 54.07 39.79 52.92 2 0 31.47 -999 ? CL CL G 605 >VAL^H 90 49.99 34.15 52.56 47.86 33.76 52.72 48.92 33.95 52.64 3 0 28.35 -999 ? CL CL G 605 >ALA^H 91 51.90 30.87 52.43 53.23 30.88 53.18 52.56 30.87 52.81 2 0 33.54 -999 ? CL CL G 605 >ARG^H 92 48.67 28.43 49.80 46.96 30.80 48.86 47.82 29.61 49.33 2 0 29.18 -999 ? CL CL G 605 >VAL~H 93 51.46 25.00 54.81 50.50 24.35 56.68 50.98 24.68 55.75 3 0 30.81 -999 ? CL CL B 607 >LYS~H 94 52.49 22.58 52.06 50.62 18.42 48.94 51.55 20.50 50.50 2 0 35.40 -999 ? CL CL B 607 >ASP~H 95 54.72 26.36 50.01 53.38 26.19 48.38 54.05 26.28 49.19 2 0 36.98 -999 ? CL CL G 605 >LEU~H 96 55.54 26.11 55.32 55.24 28.21 55.67 55.39 27.16 55.49 3 0 34.16 -999 ? CL CL B 607 >LEU~H 97 55.35 20.83 55.08 55.09 19.03 56.26 55.22 19.93 55.67 3 0 32.19 -999 ? CL CL B 607 >GLU~H 98 57.76 19.66 50.91 57.58 19.03 48.90 57.67 19.35 49.90 2 0 38.92 -999 ? CL CL B 607 >GLU~H 99 61.01 27.13 52.36 60.02 29.01 52.26 60.51 28.07 52.31 2 0 39.89 -999 ? CL CL B 607 >VAL~H 100 61.75 23.34 56.17 60.66 23.84 58.01 61.20 23.59 57.09 3 0 35.78 -999 ? CL CL B 607 >ARG.H 101 61.32 18.01 56.60 58.67 16.52 57.03 59.99 17.26 56.81 2 0 33.13 -999 ? CL CL B 607 >PRO.I 3 54.51 -9.20 54.44 53.33 -11.11 54.40 53.92 -10.16 54.42 3 0 19.86 -999 ? O3 SO4 I 504 >ASP.I 4 49.50 -14.31 54.45 47.62 -15.06 53.86 48.56 -14.68 54.15 2 0 15.27 -999 ? O4 SO4 I 504 >LEU.I 5 46.71 -9.19 55.44 47.92 -7.93 56.74 47.31 -8.56 56.09 3 0 15.21 -999 ? O4 SO4 I 504 >SER.I 6 43.84 -12.88 54.03 44.79 -15.00 53.27 44.32 -13.94 53.65 2 0 14.31 -999 ? O4 SO4 I 504 >GLY.I 7 43.03 -14.57 57.31 43.05 -13.71 57.20 43.04 -14.14 57.25 1 0 9.98 -999 ? O4 SO4 I 504 >THR.I 8 41.40 -12.97 60.34 40.03 -13.69 61.82 40.72 -13.33 61.08 2 0 5.07 -999 ? O4 SO4 I 504 >TRP^I 9 43.41 -9.11 58.67 42.53 -5.72 56.89 42.97 -7.42 57.78 3 0 12.71 -999 ? O4 SO4 I 504 >TYR^I 10 43.36 -11.73 65.66 42.22 -14.24 65.08 42.79 -12.99 65.37 3 0 -4.79 -999 ? O3 SO4 I 504s >VAL^I 11 43.26 -5.66 66.61 41.89 -4.80 65.12 42.57 -5.23 65.87 3 0 9.17 -999 ? CL CL I 604 >LEU^I 12 44.63 -3.07 70.36 46.41 -4.33 70.45 45.52 -3.70 70.40 3 0 11.67 -999 ? CL CL I 604 >GLU^I 13 37.90 -1.90 70.14 36.28 -2.95 69.28 37.09 -2.43 69.71 2 0 7.70 -999 ? CL CL I 604 >GLY.I 14 39.29 -0.53 74.50 38.69 -0.74 73.77 38.99 -0.64 74.13 1 0 11.66 -999 ? CL CL I 604 >ASP.I 15 34.93 1.45 75.33 34.56 1.25 77.39 34.75 1.35 76.36 2 0 14.32 -999 ? CL CL I 604 >PRO.I 16 32.14 -1.26 72.48 34.01 -0.14 72.07 33.07 -0.70 72.27 3 0 10.75 -999 ? CL CL I 604 >GLY.I 17 35.47 2.04 68.69 35.87 1.84 69.33 35.67 1.94 69.01 1 0 12.73 -999 ? CL CL I 604 >GLU.I 18 37.17 3.76 72.90 37.28 4.03 74.99 37.22 3.90 73.94 2 0 13.08 -999 ? CL CL B 607 >HIS.I 19 40.59 1.77 67.04 38.91 0.79 66.27 39.75 1.28 66.65 3 0 12.79 -999 ? CL CL I 604 >LEU^I 20 46.27 1.15 70.45 48.13 1.41 71.54 47.20 1.28 71.00 3 0 16.30 -999 ? CL CL I 604 >VAL^I 21 47.40 4.80 67.79 46.33 6.25 66.54 46.86 5.53 67.16 3 0 19.53 -999 ? CL CL I 604 >VAL^I 22 51.15 5.30 67.87 52.31 3.77 68.86 51.73 4.53 68.37 3 0 21.76 -999 ? CL CL I 604 >GLU^I 23 51.26 9.82 66.86 50.63 11.86 66.74 50.94 10.84 66.80 2 0 20.90 -999 ? CL CL B 607 >ALA^I 24 56.37 6.83 64.92 56.70 5.55 65.66 56.53 6.19 65.29 2 0 26.44 -999 ? CL CL I 604 >LEU.I 25 57.63 4.91 61.15 58.66 3.06 61.63 58.15 3.98 61.39 3 0 27.64 -999 ? CL CL I 604 >GLY.I 26 56.78 9.67 60.62 56.33 9.04 60.77 56.55 9.35 60.69 1 0 29.83 -999 ? CL CL B 607 >GLU^I 27 52.80 8.18 58.22 52.61 6.67 56.79 52.71 7.42 57.50 2 0 27.09 -999 ? CL CL I 604 >ARG^I 28 48.20 10.53 63.95 45.88 10.12 65.89 47.04 10.33 64.92 2 0 18.95 -999 ? CL CL B 607 >LEU^I 29 51.59 3.37 63.36 53.26 3.33 62.01 52.43 3.35 62.68 3 0 22.53 -999 ? CL CL I 604 >SER^I 30 47.83 1.35 64.43 45.51 1.03 65.03 46.67 1.19 64.73 2 0 15.62 -999 ? CL CL I 604 >GLY^I 31 48.37 -2.40 64.60 47.62 -2.30 64.52 48.00 -2.35 64.56 1 0 15.54 -999 ? CL CL I 604 >ILE^I 32 46.77 -5.67 61.65 45.65 -5.85 60.63 46.21 -5.76 61.14 3 0 13.65 -999 ? O4 SO4 I 504 >TRP.I 33 50.59 -8.88 66.76 49.32 -5.33 67.89 49.95 -7.11 67.32 3 0 13.40 -999 ? O3 SO4 I 504 >THR.I 34 47.69 -12.49 62.44 49.51 -12.87 61.33 48.60 -12.68 61.89 2 0 11.59 -999 ? O3 SO4 I 504 >SER~I 35 46.52 -14.46 65.48 48.47 -15.11 66.79 47.50 -14.79 66.13 2 0 8.18 -999 ? O3 SO4 I 504 >ARG~I 36 41.59 -14.66 70.99 39.70 -12.30 70.37 40.65 -13.48 70.68 2 0 3.64 -999 ? O2 SO4 I 504s >GLU~I 37 47.19 -17.70 70.80 45.56 -18.05 69.46 46.38 -17.87 70.13 2 0 5.65 -999 ? O3 SO4 I 504 >LEU~I 38 50.63 -12.61 67.68 52.29 -13.72 66.84 51.46 -13.17 67.26 3 0 11.52 -999 ? O3 SO4 I 504 >ALA~I 39 47.97 -9.65 69.85 46.62 -9.37 69.22 47.30 -9.51 69.54 2 0 9.62 -999 ? O3 SO4 I 504 >GLU~I 40 45.12 -12.22 73.34 44.02 -13.71 74.37 44.57 -12.97 73.85 2 0 8.14 -999 ? O2 SO4 I 504 >ALA~I 41 50.99 -11.22 73.96 51.99 -11.95 73.04 51.49 -11.59 73.50 2 0 13.58 -999 ? O3 SO4 I 504 >PHE~I 42 51.13 -5.38 71.79 51.54 -2.60 71.89 51.34 -3.99 71.84 3 0 16.71 -999 ? CL CL I 604 >LEU~I 43 47.14 -6.86 75.43 45.68 -5.53 74.58 46.41 -6.19 75.00 3 0 12.41 -999 ? CL CL I 604 >ALA~I 44 50.13 -8.69 78.21 50.40 -10.18 78.15 50.26 -9.43 78.18 2 0 15.87 -999 ? O3 SO4 I 504 >HIS~I 45 54.83 -8.42 76.45 55.44 -10.43 76.40 55.14 -9.42 76.43 3 0 18.58 -999 ? O3 SO4 I 504 >HIS.I 46 52.69 -2.86 75.86 54.46 -3.16 74.76 53.57 -3.01 75.31 3 0 19.85 -999 ? CL CL I 604 >PRO.I 47 51.00 -5.33 81.76 49.74 -3.96 80.53 50.37 -4.65 81.15 3 0 19.27 -999 ? CL CL I 604 >HIS.I 48 50.17 1.30 80.01 50.91 1.77 78.11 50.54 1.53 79.06 3 0 20.47 -999 ? CL CL B 607 >LEU.I 49 46.86 -0.71 76.68 48.35 -0.04 75.29 47.61 -0.38 75.99 3 0 16.65 -999 ? CL CL I 604 >GLY.I 50 43.40 -1.34 79.55 43.67 -1.38 78.74 43.53 -1.36 79.15 1 0 15.43 -999 ? CL CL I 604 >MET?I 51 42.46 -2.74 76.17 44.38 -0.09 73.45 43.42 -1.42 74.81 2 0 13.92 -999 ? CL CL I 604 >ARG^I 52 37.44 -6.03 74.63 36.19 -7.98 72.62 36.81 -7.00 73.63 2 0 -4.04 -999 ? CL CL I 604s >VAL^I 53 41.85 -7.87 71.39 42.82 -9.82 71.17 42.33 -8.84 71.28 3 0 6.64 -999 ? CL CL I 604 >SER^I 54 39.00 -8.19 68.91 38.75 -5.89 68.18 38.87 -7.04 68.55 2 0 5.58 -999 ? CL CL I 604 >ALA^I 55 38.83 -10.41 65.85 38.55 -11.91 65.97 38.69 -11.16 65.91 2 0 -4.02 -999 ? O4 SO4 I 504s >LEU^I 56 38.63 -7.85 61.91 38.78 -5.87 62.87 38.71 -6.86 62.39 3 0 8.52 -999 ? CL CL I 604 >GLU.I 57 36.70 -14.10 62.45 35.50 -15.67 63.18 36.10 -14.88 62.82 2 0 4.29 -999 ? O4 SO4 I 504 >SER~I 58 34.61 -10.87 57.97 32.91 -9.73 59.21 33.76 -10.30 58.59 2 0 10.90 -999 ? O4 SO4 I 504 >ARG~I 59 35.06 -6.87 52.38 34.07 -5.95 49.64 34.56 -6.41 51.01 2 0 17.81 -999 ? CL CL K 609 >ALA~I 60 32.26 -6.39 56.94 30.92 -6.91 57.48 31.59 -6.65 57.21 2 0 13.71 -999 ? CL CL I 604 >LEU~I 61 34.69 -7.29 61.01 33.39 -7.80 62.63 34.04 -7.55 61.82 3 0 8.63 -999 ? CL CL I 604 >LYS~I 62 37.62 -5.38 58.14 40.60 -10.77 56.40 39.11 -8.07 57.27 2 0 11.21 -999 ? O4 SO4 I 504 >GLU~I 63 34.65 -3.59 54.11 35.37 -2.37 52.55 35.01 -2.98 53.33 2 0 18.95 -999 ? CL CL I 604 >ALA~I 64 34.45 -1.07 59.40 33.57 -1.79 60.43 34.01 -1.43 59.92 2 0 12.99 -999 ? CL CL I 604 >TYR~I 65 40.08 -2.17 61.79 42.67 -1.59 62.67 41.38 -1.88 62.23 3 0 12.57 -999 ? CL CL I 604 >LEU~I 66 39.65 -0.15 56.58 41.38 -1.38 56.17 40.52 -0.76 56.38 3 0 17.06 -999 ? CL CL I 604 >ARG~I 67 33.25 3.68 56.81 31.45 5.84 58.04 32.35 4.76 57.42 2 0 20.67 -999 ? CL CL I 604 >ALA~I 68 37.60 3.70 61.75 37.51 2.65 62.84 37.56 3.18 62.30 2 0 14.96 -999 ? CL CL I 604 >LEU~I 69 42.16 3.10 60.16 42.84 1.35 61.27 42.50 2.22 60.72 3 0 16.86 -999 ? CL CL I 604 >GLY~I 70 40.23 6.85 58.46 40.04 6.78 59.31 40.14 6.82 58.88 1 0 21.12 -999 ? CL CL I 604 >MET?I 71 38.28 8.50 61.26 34.41 6.82 62.32 36.34 7.66 61.79 2 0 18.99 -999 ? CL CL I 604 >LEU~I 72 41.95 7.26 64.09 41.11 6.66 65.98 41.53 6.96 65.04 3 0 18.95 -999 ? CL CL I 604 >GLN.I 73 42.99 12.16 60.34 43.66 14.16 60.72 43.33 13.16 60.53 2 0 21.77 -999 ? CL CL B 607 >VAL.I 74 45.85 6.59 60.57 46.06 5.02 62.07 45.95 5.81 61.32 3 0 20.85 -999 ? CL CL I 604 >GLU.I 75 48.77 6.84 55.16 49.99 8.32 54.29 49.38 7.58 54.73 2 0 28.01 -999 ? CL CL I 604 >ALA^I 76 49.80 2.94 58.10 51.29 3.23 58.01 50.54 3.09 58.05 2 0 23.56 -999 ? CL CL I 604 >VAL^I 77 49.45 -0.17 60.17 47.72 -1.46 60.38 48.58 -0.82 60.28 3 0 18.36 -999 ? CL CL I 604 >MET?I 78 52.09 -2.47 61.63 54.95 -0.53 64.18 53.52 -1.50 62.90 2 0 21.87 -999 ? O3 SO4 I 504 >VAL^I 79 51.53 -6.21 61.13 50.88 -7.00 59.19 51.21 -6.60 60.16 3 0 16.41 -999 ? O3 SO4 I 504 >ASP.I 80 52.81 -9.90 63.35 51.14 -11.15 63.03 51.98 -10.52 63.19 2 0 12.80 -999 ? O3 SO4 I 504 >TYR.I 81 55.10 -3.91 67.08 57.10 -2.80 68.69 56.10 -3.36 67.88 3 0 20.47 -999 ? O3 SO4 I 504 >ARG.I 82 56.56 -11.20 67.65 58.04 -12.81 65.52 57.30 -12.00 66.58 2 0 18.09 -999 ? O3 SO4 I 504 >PRO.I 83 59.58 -6.74 71.74 59.89 -7.25 69.60 59.74 -6.99 70.67 3 0 21.75 -999 ? O3 SO4 I 504 >GLY.I 84 61.62 -10.56 68.28 61.44 -9.91 67.89 61.53 -10.24 68.08 1 0 22.01 -999 ? O3 SO4 I 504 >THR.I 85 61.14 -9.65 64.62 59.47 -9.18 63.32 60.30 -9.42 63.97 2 0 20.83 -999 ? O3 SO4 I 504 >HIS.I 86 65.47 -10.23 63.42 65.80 -11.56 65.01 65.63 -10.89 64.22 3 0 26.02 -999 ? O3 SO4 I 504 >ARG.I 87 64.10 -4.76 58.30 63.03 -2.14 57.09 63.57 -3.45 57.70 2 0 28.76 -999 ? O3 SO4 I 504 >ALA.I 88 58.86 -4.03 61.03 58.72 -2.60 61.48 58.79 -3.32 61.25 2 0 23.78 -999 ? O3 SO4 I 504 >GLN^I 89 56.36 -7.67 58.41 55.34 -9.54 58.10 55.85 -8.60 58.26 2 0 18.97 -999 ? O3 SO4 I 504 >VAL^I 90 54.19 -1.98 57.60 54.77 0.01 58.22 54.48 -0.98 57.91 3 0 23.07 -999 ? O3 SO4 I 504 >ALA^I 91 51.03 -1.84 55.52 50.08 -3.01 55.72 50.56 -2.43 55.62 2 0 20.18 -999 ? O4 SO4 I 504 >ARG^I 92 52.08 2.96 52.28 51.59 5.57 53.81 51.83 4.27 53.04 2 0 27.37 -999 ? CL CL I 604 >VAL~I 93 45.78 1.69 54.95 44.53 2.71 56.44 45.16 2.20 55.70 3 0 20.94 -999 ? CL CL I 604 >LYS~I 94 45.25 2.44 51.24 45.95 5.85 45.95 45.60 4.15 48.60 2 0 30.43 -999 ? CL CL I 604 >ASP~I 95 48.27 -1.26 50.38 49.54 -0.07 49.17 48.91 -0.67 49.78 2 0 25.67 -999 ? O4 SO4 I 504 >LEU~I 96 44.79 -2.43 54.40 46.21 -3.37 55.70 45.50 -2.90 55.05 3 0 18.45 -999 ? O4 SO4 I 504 >LEU~I 97 41.43 0.59 51.45 40.23 1.85 52.71 40.83 1.22 52.08 3 0 21.65 -999 ? CL CL I 604 >GLU~I 98 43.00 -1.02 46.75 41.06 -0.91 45.86 42.03 -0.96 46.31 2 0 25.36 -999 ? O4 SO4 I 504 >GLU~I 99 44.52 -7.50 51.74 45.60 -8.82 50.51 45.06 -8.16 51.13 2 0 18.55 -999 ? O4 SO4 I 504 >VAL~I 100 39.94 -6.02 51.80 38.72 -4.76 53.09 39.33 -5.39 52.45 3 0 17.30 -999 ? O4 SO4 I 504 >ARG.I 101 37.06 -2.38 47.48 36.04 -1.06 44.91 36.55 -1.72 46.20 2 0 23.50 -999 ? CL CL K 609 >ARG.I 102 42.79 -9.23 46.19 45.16 -9.00 44.25 43.97 -9.12 45.22 2 0 23.88 -999 ? O4 SO4 I 504 >ALA.I 103 37.68 -10.30 51.01 38.11 -9.73 52.36 37.90 -10.02 51.68 2 0 15.12 -999 ? O4 SO4 I 504 >LEU.J 5 61.39 13.52 91.39 59.80 12.14 90.90 60.60 12.83 91.15 3 0 26.98 -999 ? CL CL B 607 >SER.J 6 63.12 15.37 87.97 60.76 15.73 87.46 61.94 15.55 87.71 2 0 25.82 -999 ? CL CL B 607 >GLY.J 7 66.84 15.77 87.17 66.31 15.54 86.52 66.57 15.66 86.85 1 0 31.68 -999 ? CL CL B 607 >THR.J 8 68.39 15.09 83.76 70.35 14.72 82.92 69.37 14.91 83.34 2 0 34.65 -999 ? CL CL B 607 >TRP^J 9 63.96 15.55 83.34 61.04 17.93 82.19 62.50 16.74 82.76 3 0 26.82 -999 ? CL CL B 607 >TYR^J 10 67.75 9.98 80.30 70.27 10.62 81.37 69.01 10.30 80.84 3 0 33.66 -999 ? CL CL B 607 >VAL^J 11 63.41 10.94 76.18 63.14 13.12 76.10 63.27 12.03 76.14 3 0 28.14 -999 ? CL CL B 607 >LEU^J 12 61.90 8.19 72.63 61.90 6.50 73.96 61.90 7.34 73.30 3 0 28.44 -999 ? CL CL B 607 >GLU^J 13 65.35 12.22 69.36 66.28 14.13 69.53 65.81 13.17 69.44 2 0 32.61 -999 ? CL CL B 607 >GLY.J 14 63.24 9.89 65.73 63.07 10.73 65.83 63.16 10.31 65.78 1 0 31.92 -999 ? CL CL B 607 >ASP.J 15 60.66 12.19 62.30 60.41 10.63 60.90 60.53 11.41 61.60 2 0 32.15 -999 ? CL CL B 607 >PRO.J 16 65.06 15.34 62.38 63.30 14.94 63.68 64.18 15.14 63.03 3 0 33.59 -999 ? CL CL B 607 >GLY.J 17 60.87 17.42 66.11 61.03 16.65 66.31 60.95 17.03 66.21 1 0 29.21 -999 ? CL CL B 607 >GLU.J 18 56.26 13.67 67.26 56.31 14.33 69.29 56.28 14.00 68.27 2 0 23.65 -999 ? CL CL B 607 >HIS.J 19 60.05 13.69 71.10 60.68 15.68 70.94 60.37 14.69 71.02 3 0 26.54 -999 ? CL CL B 607 >LEU.J 20 57.56 7.59 71.35 56.75 5.61 71.03 57.16 6.60 71.19 3 0 25.16 -999 ? CL CL B 607 >VAL^J 21 53.34 9.60 71.21 52.42 11.54 70.72 52.88 10.57 70.96 3 0 20.43 -999 ? CL CL B 607 >VAL^J 22 50.95 6.91 72.32 50.86 5.54 74.02 50.91 6.23 73.17 3 0 19.42 -999 ? CL CL B 607 >GLU^J 23 45.70 9.24 70.53 45.09 9.97 68.66 45.40 9.60 69.59 2 0 16.42 -999 ? CL CL B 607 >ALA^J 24 45.19 5.15 73.65 45.92 4.23 74.63 45.55 4.69 74.14 2 0 16.49 -999 ? CL CL B 607 >LEU.J 25 41.38 5.36 75.79 41.16 3.34 76.54 41.27 4.35 76.17 3 0 13.39 -999 ? CL CL B 607 >GLY.J 26 41.85 9.23 72.83 42.43 8.93 73.28 42.14 9.08 73.05 1 0 11.97 -999 ? CL CL B 607 >GLU^J 27 45.39 10.44 77.80 45.57 9.43 79.65 45.48 9.94 78.73 2 0 11.64 -999 ? CL CL B 607 >ARG^J 28 46.74 13.64 70.80 49.61 13.80 69.72 48.18 13.72 70.26 2 0 17.91 -999 ? CL CL B 607 >LEU^J 29 50.61 9.69 77.11 48.86 8.55 77.65 49.73 9.12 77.38 3 0 15.79 -999 ? CL CL B 607 >SER^J 30 54.60 10.75 75.53 56.56 11.76 74.53 55.58 11.25 75.03 2 0 22.09 -999 ? CL CL B 607 >GLY^J 31 57.32 9.55 77.86 57.60 10.18 77.49 57.46 9.86 77.68 1 0 22.59 -999 ? CL CL B 607 >ILE^J 32 59.67 12.26 80.89 59.90 13.72 81.09 59.78 12.99 80.99 3 0 24.15 -999 ? CL CL B 607 >TRP.J 33 61.82 5.63 81.43 60.24 6.23 77.88 61.03 5.93 79.65 3 0 27.07 -999 ? CL CL B 607 >THR.J 34 64.68 9.97 84.88 64.48 9.72 87.02 64.58 9.85 85.95 2 0 29.80 -999 ? CL CL C 602 >SER~J 35 67.65 7.72 84.06 67.19 5.43 84.77 67.42 6.57 84.42 2 0 30.54 -999 ? CL CL C 602 >ARG~J 36 72.42 6.86 78.57 75.30 5.88 79.07 73.86 6.37 78.82 2 0 39.26 -999 ? CL CL C 602 >GLU~J 37 70.78 2.39 83.82 71.57 4.35 83.85 71.18 3.37 83.83 2 0 33.05 -999 ? CL CL C 602 >LEU~J 38 64.23 3.50 83.34 62.27 2.68 83.82 63.25 3.09 83.58 3 0 29.06 -999 ? CL CL C 602 >ALA~J 39 64.81 4.71 79.05 65.35 6.10 78.80 65.08 5.40 78.93 2 0 31.13 -999 ? CL CL B 607 >GLU~J 40 69.43 3.31 77.30 71.50 2.94 77.57 70.47 3.12 77.44 2 0 37.59 -999 ? CL CL C 602 >ALA~J 41 65.36 -0.79 78.96 65.08 -0.98 80.44 65.22 -0.88 79.70 2 0 31.41 -999 ? CL CL C 602 >PHE~J 42 60.30 2.21 76.77 58.13 2.56 75.02 59.21 2.38 75.90 3 0 27.21 -999 ? CL CL I 604 >LEU~J 43 64.81 1.91 73.73 65.32 2.82 71.85 65.07 2.36 72.79 3 0 31.48 -999 ? O3 SO4 I 504 >ALA~J 44 65.15 -2.54 74.15 66.00 -3.06 75.30 65.58 -2.80 74.72 2 0 29.91 -999 ? O3 SO4 I 504 >HIS~J 45 61.58 -5.18 76.52 62.66 -6.52 77.71 62.12 -5.85 77.12 3 0 25.99 -999 ? O3 SO4 I 504 >HIS.J 46 58.58 -0.69 73.42 57.42 -1.37 75.04 58.00 -1.03 74.23 3 0 24.30 -999 ? CL CL I 604 >PRO.J 47 63.08 -3.76 69.62 62.03 -1.86 69.13 62.56 -2.81 69.37 3 0 26.09 -999 ? O3 SO4 I 504 >HIS.J 48 61.21 -3.34 64.69 61.96 -5.29 64.90 61.59 -4.32 64.80 3 0 24.57 -999 ? O3 SO4 I 504 >LEU.J 49 59.24 2.78 67.17 57.48 1.69 67.83 58.36 2.23 67.50 3 0 25.74 -999 ? CL CL I 604 >GLY.J 50 62.95 4.52 64.63 62.65 4.47 65.38 62.80 4.50 65.01 1 0 30.97 -999 ? O3 SO4 I 504 >MET?J 51 63.47 5.81 68.16 60.82 7.92 68.70 62.15 6.87 68.43 2 0 28.92 -999 ? CL CL B 607 >ARG^J 52 68.88 8.89 69.71 69.12 11.02 67.52 69.00 9.96 68.61 2 0 36.24 -999 ? CL CL B 607 >VAL^J 53 67.19 7.89 73.75 67.41 6.90 75.69 67.30 7.39 74.72 3 0 33.16 -999 ? CL CL B 607 >SER^J 54 68.11 11.58 74.04 67.95 13.78 73.02 68.03 12.68 73.53 2 0 33.19 -999 ? CL CL B 607 >ALA^J 55 69.43 13.51 77.05 70.88 13.32 77.53 70.15 13.42 77.29 2 0 35.34 -999 ? CL CL B 607 >LEU^J 56 66.39 16.93 78.07 65.27 16.69 76.25 65.83 16.81 77.16 3 0 30.32 -999 ? CL CL B 607 >GLU.J 57 72.22 18.77 82.19 74.11 17.90 82.54 73.16 18.34 82.37 2 0 38.44 -999 ? CL CL B 607 >SER~J 58 69.44 22.24 80.37 69.65 22.78 78.01 69.55 22.51 79.19 2 0 34.76 -999 ? CL CL B 607 >ARG~J 59 65.96 25.52 84.35 65.83 25.38 87.42 65.89 25.45 85.89 2 0 32.27 -999 ? CL CL B 607 >ALA~J 60 66.29 25.08 77.35 67.50 25.70 76.64 66.90 25.39 77.00 2 0 33.58 -999 ? CL CL B 607 >LEU~J 61 67.52 20.52 76.23 69.26 20.38 74.97 68.39 20.45 75.60 3 0 33.41 -999 ? CL CL B 607 >LYS~J 62 63.67 20.48 78.46 65.99 18.95 84.14 64.83 19.72 81.30 2 0 30.57 -999 ? CL CL B 607 >GLU~J 63 60.84 25.53 78.90 60.72 27.65 78.76 60.78 26.59 78.83 2 0 27.80 -999 ? CL CL B 607 >ALA~J 64 62.00 22.84 73.83 63.36 22.85 73.14 62.68 22.85 73.49 2 0 29.58 -999 ? CL CL B 607 >TYR~J 65 60.83 16.92 75.37 59.40 14.53 75.68 60.11 15.72 75.53 3 0 24.94 -999 ? CL CL B 607 >LEU~J 66 57.83 20.80 77.71 58.09 19.66 79.53 57.96 20.23 78.62 3 0 22.79 -999 ? CL CL B 607 >ARG~J 67 58.15 26.47 74.53 59.01 28.48 72.37 58.58 27.47 73.45 2 0 27.93 -999 ? CL CL B 607 >ALA~J 68 57.34 20.35 71.04 58.55 19.45 70.83 57.95 19.90 70.93 2 0 25.23 -999 ? CL CL B 607 >LEU~J 69 54.98 17.32 74.05 55.98 15.47 74.48 55.48 16.39 74.26 3 0 20.83 -999 ? CL CL B 607 >GLY~J 70 52.55 20.95 73.45 52.73 20.65 72.74 52.64 20.80 73.09 1 0 19.14 -999 ? CL CL B 607 >MET?J 71 51.85 21.88 69.86 54.57 24.68 68.18 53.21 23.28 69.02 2 0 24.48 -999 ? CL CL B 607 >LEU~J 72 52.46 17.22 68.95 53.81 17.35 67.26 53.13 17.29 68.10 3 0 21.67 -999 ? CL CL B 607 >GLN.J 73 46.88 18.60 69.45 45.94 20.28 70.33 46.41 19.44 69.89 2 0 15.44 -999 ? CL CL B 607 >VAL.J 74 50.28 15.95 73.87 52.07 14.71 73.64 51.18 15.33 73.75 3 0 17.00 -999 ? CL CL B 607 >GLU.J 75 46.03 17.08 76.46 45.70 19.14 76.80 45.86 18.11 76.63 2 0 11.34 -999 ? CL CL B 607 >ALA^J 76 50.47 14.52 79.45 49.54 13.74 80.36 50.01 14.13 79.91 2 0 13.91 -999 ? CL CL B 607 >VAL^J 77 53.60 12.44 79.88 55.52 13.29 79.31 54.56 12.87 79.59 3 0 19.03 -999 ? CL CL B 607 >MET?J 78 54.43 9.14 81.54 52.66 5.47 80.17 53.55 7.31 80.86 2 0 19.70 -999 ? CL CL B 607 >VAL^J 79 57.28 9.40 84.04 57.67 11.11 85.32 57.47 10.26 84.68 3 0 22.65 -999 ? CL CL B 607 >ASP.J 80 60.19 6.46 85.66 61.83 7.76 85.82 61.01 7.11 85.74 2 0 27.64 -999 ? CL CL B 607 >TYR.J 81 55.98 2.69 80.83 54.67 0.29 80.25 55.33 1.49 80.54 3 0 24.10 -999 ? CL CL B 607 >ARG.J 82 58.84 0.43 87.17 60.65 2.71 88.15 59.75 1.57 87.66 2 0 24.13 -999 ? CL CL C 602 >PRO.J 83 60.29 -1.57 79.76 58.41 -1.70 80.95 59.35 -1.63 80.35 3 0 27.10 -999 ? CL CL I 604 >GLY.J 84 55.31 -4.62 81.21 55.37 -3.97 81.58 55.34 -4.30 81.39 1 0 23.19 -999 ? CL CL I 604 >THR.J 85 53.85 -2.87 84.26 54.59 -1.32 85.58 54.22 -2.09 84.92 2 0 24.09 -999 ? CL CL C 602 >HIS.J 86 49.03 -3.63 85.88 48.62 -5.65 85.48 48.83 -4.64 85.68 3 0 21.34 -999 ? CL CL I 604 >ARG.J 87 52.35 2.62 90.79 53.08 4.14 93.34 52.72 3.38 92.06 2 0 19.26 -999 ? CL CL C 602 >ALA.J 88 52.86 4.50 85.59 52.77 4.15 84.11 52.81 4.32 84.85 2 0 20.73 -999 ? CL CL B 607 >GLN.J 89 53.27 7.96 89.36 54.62 8.47 90.92 53.94 8.22 90.14 2 0 22.47 -999 ? CL CL B 607 >VAL^J 90 51.54 10.79 84.56 49.91 10.48 83.16 50.73 10.63 83.86 3 0 16.02 -999 ? CL CL B 607 >ALA^J 91 52.54 14.45 84.42 54.04 14.65 84.62 53.29 14.55 84.52 2 0 18.66 -999 ? CL CL B 607 >ARG^J 92 47.33 18.20 84.31 44.58 18.31 85.68 45.95 18.25 85.00 2 0 10.36 -999 ? CL CL B 607 >VAL~J 93 52.67 19.23 80.08 53.04 18.99 77.95 52.85 19.11 79.02 3 0 17.55 -999 ? CL CL B 607 >LYS~J 94 51.09 22.50 81.30 44.84 23.34 80.27 47.97 22.92 80.78 2 0 11.96 -999 ? CL CL B 607 >ASP~J 95 52.03 20.71 85.67 49.95 20.84 85.99 50.99 20.78 85.83 2 0 15.94 -999 ? CL CL B 607 >LEU~J 96 56.13 19.29 82.61 56.48 17.21 83.09 56.31 18.25 82.85 3 0 20.79 -999 ? CL CL B 607 >LEU~J 97 55.34 24.26 80.69 55.64 24.24 78.55 55.49 24.25 79.62 3 0 21.58 -999 ? CL CL B 607 >GLU~J 98 53.10 26.30 84.65 51.29 26.51 85.73 52.20 26.40 85.19 2 0 19.57 -999 ? CL CL B 607 >GLU~J 99 56.74 21.58 87.40 56.68 19.47 87.56 56.71 20.53 87.48 2 0 22.27 -999 ? CL CL B 607 >VAL~J 100 61.08 23.74 84.20 61.27 23.68 82.03 61.18 23.71 83.12 3 0 26.76 -999 ? CL CL B 607 >ARG.J 101 57.57 29.46 85.20 55.00 31.09 84.84 56.28 30.28 85.02 2 0 25.01 -999 ? CL CL B 607 >PRO.K 3 8.99 -3.63 74.86 10.46 -4.57 73.46 9.72 -4.10 74.16 3 0 18.94 -999 ? O1 SO4 K 507 >ASP.K 4 10.56 -9.30 73.38 11.29 -11.26 73.07 10.93 -10.28 73.23 2 0 14.32 -999 ? CL CL K 610 >LEU.K 5 16.13 -7.56 72.06 15.63 -5.47 71.81 15.88 -6.52 71.93 3 0 14.49 -999 ? CL CL K 610 >SER.K 6 15.47 -12.38 72.50 13.31 -13.08 73.39 14.39 -12.73 72.94 2 0 11.83 -999 ? CL CL K 610 >GLY.K 7 14.24 -13.42 69.07 14.87 -12.91 69.20 14.56 -13.16 69.13 1 0 10.13 -999 ? O4 SO4 K 507 >THR.K 8 15.90 -13.04 65.68 16.03 -14.26 63.89 15.97 -13.65 64.79 2 0 5.41 -999 ? O4 SO4 K 507 >TRP^K 9 17.75 -9.43 67.87 20.97 -7.64 69.24 19.36 -8.54 68.55 3 0 11.11 -999 ? CL CL K 610 >TYR^K 10 14.21 -9.44 61.23 13.33 -12.08 61.37 13.77 -10.76 61.30 3 0 -4.95 -999 ? O3 SO4 K 507s >VAL^K 11 18.80 -5.56 60.40 20.73 -5.35 61.41 19.76 -5.45 60.90 3 0 9.40 -999 ? CL CL K 609 >LEU^K 12 19.17 -2.02 57.30 17.08 -1.56 57.15 18.12 -1.79 57.23 3 0 11.44 -999 ? CL CL K 609 >GLU^K 13 23.23 -6.20 56.50 24.78 -7.66 56.46 24.01 -6.93 56.48 2 0 8.11 -999 ? CL CL K 609 >GLY.K 14 24.15 -2.24 52.24 24.70 -2.81 52.68 24.42 -2.52 52.46 1 0 12.49 -999 ? CL CL K 609 >ASP.K 15 28.79 -1.25 51.17 28.38 -0.24 49.34 28.59 -0.74 50.26 2 0 17.13 -999 ? CL CL K 609 >PRO.K 16 30.68 -5.74 51.95 29.50 -4.36 53.24 30.09 -5.05 52.60 3 0 14.12 -999 ? CL CL K 609 >GLY.K 17 29.47 -3.11 57.29 28.94 -2.94 56.71 29.20 -3.02 57.00 1 0 14.69 -999 ? CL CL K 609 >GLU.K 18 26.17 1.19 54.36 26.33 1.81 52.33 26.25 1.50 53.35 2 0 16.96 -999 ? CL CL K 609 >HIS.K 19 24.93 -2.69 59.70 26.04 -4.47 59.58 25.49 -3.58 59.64 3 0 12.33 -999 ? CL CL K 609 >LEU.K 20 20.82 2.30 57.44 19.48 3.78 56.58 20.15 3.04 57.01 3 0 16.24 -999 ? CL CL K 609 >VAL^K 21 23.59 5.14 60.20 25.44 4.96 61.30 24.52 5.05 60.75 3 0 19.71 -999 ? CL CL K 609 >VAL^K 22 21.99 8.40 61.15 19.84 8.69 60.85 20.91 8.55 61.00 3 0 22.41 -999 ? CL CL K 609 >GLU^K 23 25.61 11.37 61.68 27.55 12.20 61.70 26.58 11.78 61.69 2 0 21.21 -999 ? CL CL B 607 >ALA^K 24 20.97 12.80 65.46 19.62 12.22 65.09 20.29 12.51 65.28 2 0 22.86 -999 ? O3 SO4 L 508 >LEU.K 25 19.97 12.47 69.71 17.87 12.01 69.49 18.92 12.24 69.60 3 0 20.59 -999 ? CL CL B 607 >GLY.K 26 24.36 14.48 69.03 23.98 13.75 68.95 24.17 14.11 68.99 1 0 16.55 -999 ? CL CL B 607 >GLU^K 27 23.20 10.01 69.35 22.37 9.14 71.06 22.79 9.57 70.21 2 0 17.86 -999 ? CL CL B 607 >ARG^K 28 28.91 8.33 64.68 28.99 6.12 62.57 28.95 7.23 63.62 2 0 19.54 -999 ? CL CL I 604 >LEU^K 29 20.98 5.97 66.10 21.27 7.51 67.57 21.12 6.74 66.84 3 0 22.18 -999 ? CL CL B 607 >SER^K 30 21.32 2.58 63.51 21.98 0.61 62.30 21.65 1.59 62.91 2 0 15.61 -999 ? CL CL K 609 >GLY^K 31 18.22 0.43 63.52 18.86 -0.04 63.41 18.54 0.19 63.47 1 0 15.73 -999 ? CL CL K 609 >ILE^K 32 17.81 -3.33 66.05 17.76 -3.96 67.39 17.79 -3.65 66.72 3 0 14.34 -999 ? O3 SO4 K 507 >TRP.K 33 11.94 -2.33 62.47 15.08 -0.61 60.85 13.51 -1.47 61.66 3 0 13.32 -999 ? O3 SO4 K 507 >THR.K 34 11.92 -7.59 65.75 10.78 -6.70 67.38 11.35 -7.14 66.57 2 0 11.92 -999 ? O1 SO4 K 507 >SER~K 35 10.02 -8.73 62.64 7.89 -8.59 63.79 8.95 -8.66 63.22 2 0 8.94 -999 ? O1 SO4 K 507 >ARG~K 36 12.18 -11.63 56.18 14.89 -12.82 55.37 13.54 -12.22 55.77 2 0 2.86 -999 ? O3 SO4 K 507s >GLU~K 37 5.37 -7.62 57.54 5.63 -8.52 55.62 5.50 -8.07 56.58 2 0 9.26 -999 ? O1 SO4 K 507 >LEU~K 38 8.68 -4.58 61.91 7.06 -4.64 63.34 7.87 -4.61 62.63 3 0 11.56 -999 ? O1 SO4 K 507 >ALA~K 39 11.95 -4.12 58.83 13.09 -5.11 59.01 12.52 -4.61 58.92 2 0 9.21 -999 ? O3 SO4 K 507 >GLU~K 40 10.18 -6.32 53.42 12.24 -6.35 52.97 11.21 -6.33 53.19 2 0 9.35 -999 ? O3 SO4 K 507 >ALA~K 41 8.01 -1.95 55.91 7.02 -1.89 57.07 7.52 -1.92 56.49 2 0 13.76 -999 ? O1 SO4 K 507 >PHE~K 42 12.69 1.38 58.25 14.51 3.49 58.35 13.60 2.43 58.30 3 0 16.60 -999 ? CL CL K 609 >LEU~K 43 13.48 -1.87 53.69 15.37 -2.01 52.63 14.42 -1.94 53.15 3 0 12.19 -999 ? CL CL K 609 >ALA~K 44 9.89 -0.12 51.58 8.53 -0.81 51.70 9.21 -0.47 51.64 2 0 15.68 -999 ? O3 SO4 K 507 >HIS~K 45 7.59 3.68 54.41 5.52 3.36 54.46 6.55 3.52 54.43 3 0 19.41 -999 ? O1 SO4 K 507 >HIS.K 46 13.57 4.60 54.74 12.57 5.54 56.33 13.07 5.07 55.54 3 0 19.03 -999 ? CL CL K 609 >PRO.K 47 11.98 3.49 48.38 14.02 3.41 49.30 13.00 3.45 48.84 3 0 18.72 -999 ? CL CL K 609 >HIS.K 48 15.81 5.61 45.49 13.96 5.75 44.50 14.89 5.68 44.99 3 0 21.83 -999 ? CL CL K 609 >LEU.K 49 19.13 3.72 51.19 18.34 5.57 51.98 18.74 4.64 51.59 3 0 18.13 -999 ? CL CL K 609 >GLY.K 50 20.87 0.24 48.44 20.50 0.36 49.14 20.68 0.30 48.79 1 0 15.19 -999 ? CL CL K 609 >MET?K 51 19.74 -1.46 51.65 21.75 0.04 54.01 20.74 -0.71 52.83 2 0 13.51 -999 ? CL CL K 609 >ARG^K 52 20.92 -7.58 51.18 23.88 -7.09 51.87 22.40 -7.34 51.52 2 0 8.61 -999 ? CL CL K 609 >VAL^K 53 16.94 -6.73 55.35 14.97 -6.61 56.30 15.96 -6.67 55.83 3 0 7.02 -999 ? CL CL K 609 >SER^K 54 19.16 -9.39 56.92 21.05 -8.94 55.51 20.10 -9.16 56.21 2 0 4.69 -999 ? CL CL K 609 >ALA^K 55 18.18 -11.75 59.74 17.22 -12.91 59.51 17.70 -12.33 59.63 2 0 -3.84 -999 ? O3 SO4 K 507s >LEU^K 56 21.19 -11.11 63.32 22.36 -9.58 62.35 21.77 -10.35 62.83 3 0 8.39 -999 ? CL CL K 609 >GLU.K 57 18.72 -17.99 64.65 19.99 -19.64 64.16 19.35 -18.81 64.41 2 0 6.24 -999 ? CL CL K 610 >SER~K 58 22.65 -16.54 66.11 24.94 -17.40 66.11 23.79 -16.97 66.11 2 0 4.45 -999 ? CL CL K 610 >ARG~K 59 23.67 -16.24 72.63 22.52 -17.21 75.29 23.10 -16.72 73.96 2 0 -5.91 -999 ? CL CL K 610s >ALA~K 60 27.59 -14.79 67.22 28.32 -16.02 66.69 27.95 -15.40 66.95 2 0 6.93 -999 ? CL CL K 610 >LEU~K 61 24.88 -13.55 63.38 25.41 -14.63 61.59 25.14 -14.09 62.49 3 0 9.02 -999 ? CL CL K 610 >LYS~K 62 24.26 -10.36 66.56 18.72 -12.11 69.22 21.49 -11.23 67.89 2 0 8.06 -999 ? CL CL K 610 >GLU~K 63 29.57 -10.21 69.74 30.76 -11.75 70.53 30.17 -10.98 70.14 2 0 5.60 -999 ? CL CL I 604 >ALA~K 64 29.47 -9.36 64.93 29.54 -10.42 63.82 29.50 -9.89 64.38 2 0 8.78 -999 ? CL CL I 604 >TYR~K 65 24.41 -5.93 63.72 22.67 -3.74 63.47 23.54 -4.84 63.59 3 0 12.49 -999 ? CL CL K 609 >LEU~K 66 26.87 -5.43 68.50 24.93 -5.53 69.39 25.90 -5.48 68.94 3 0 11.51 -999 ? CL CL I 604 >ARG~K 67 32.90 -7.55 68.80 34.43 -8.97 66.57 33.66 -8.26 67.68 2 0 3.87 -999 ? CL CL I 604 >ALA~K 68 30.72 -3.46 63.33 29.91 -4.08 62.20 30.31 -3.77 62.77 2 0 11.69 -999 ? CL CL I 604 >LEU~K 69 27.09 -1.04 65.50 25.18 -1.19 64.51 26.13 -1.11 65.01 3 0 14.57 -999 ? CL CL I 604 >GLY~K 70 30.89 -0.22 67.67 31.06 -0.21 66.86 30.97 -0.21 67.26 1 0 11.84 -999 ? CL CL I 604 >MET?K 71 33.87 0.22 65.36 36.61 -2.62 64.29 35.24 -1.20 64.82 2 0 9.62 -999 ? CL CL I 604 >LEU~K 72 30.70 2.38 62.43 31.25 1.17 60.72 30.97 1.78 61.57 3 0 15.66 -999 ? CL CL I 604 >GLN.K 73 33.44 5.90 65.72 34.84 6.64 67.14 34.14 6.27 66.43 2 0 16.48 -999 ? CL CL B 607 >VAL.K 74 27.56 4.00 66.74 26.29 3.20 65.15 26.93 3.60 65.94 3 0 17.36 -999 ? CL CL I 604 >GLU.K 75 25.92 7.04 69.97 27.80 7.93 69.64 26.86 7.48 69.80 2 0 15.81 -999 ? CL CL B 607 >ALA^K 76 22.75 3.01 70.02 21.89 3.76 71.03 22.32 3.39 70.52 2 0 20.34 -999 ? CL CL I 604 >VAL^K 77 19.98 1.62 67.86 20.65 -0.47 67.80 20.32 0.58 67.83 3 0 18.48 -999 ? CL CL K 609 >MET?K 78 16.30 2.36 67.46 15.86 6.13 67.17 16.08 4.25 67.32 2 0 22.47 -999 ? O3 SO4 K 507 >VAL^K 79 14.15 -0.71 68.09 14.46 -2.18 69.68 14.30 -1.45 68.88 3 0 16.93 -999 ? O3 SO4 K 507 >ASP.K 80 10.21 -1.91 66.51 10.57 -3.99 66.59 10.39 -2.95 66.55 2 0 13.41 -999 ? O1 SO4 K 507 >TYR.K 81 12.51 4.48 63.47 12.34 7.24 63.14 12.43 5.86 63.30 3 0 20.87 -999 ? O3 SO4 K 507 >ARG.K 82 4.91 2.13 64.85 2.72 1.96 67.01 3.82 2.04 65.93 2 0 20.76 -999 ? O1 SO4 K 507 >PRO.K 83 5.68 4.95 59.24 6.62 5.65 61.14 6.15 5.30 60.19 3 0 20.84 -999 ? O1 SO4 K 507 >GLY.K 84 4.54 7.57 64.06 4.78 6.77 64.10 4.66 7.17 64.08 1 0 23.55 -999 ? O4 SO4 L 508 >THR.K 85 5.41 6.46 67.60 6.81 4.81 67.56 6.11 5.64 67.58 2 0 22.04 -999 ? O1 SO4 K 507 >HIS.K 86 3.70 5.18 71.75 2.62 3.61 70.88 3.16 4.40 71.31 3 0 24.52 -999 ? O1 SO4 K 507 >ARG.K 87 8.30 8.33 75.80 7.60 9.66 78.49 7.95 9.00 77.14 2 0 28.89 -999 ? CL CL B 607 >ALA.K 88 11.62 5.61 70.57 12.63 6.39 69.74 12.12 6.00 70.16 2 0 23.85 -999 ? O1 SO4 K 507 >GLN.K 89 11.14 1.03 71.45 10.40 -0.96 71.27 10.77 0.03 71.36 2 0 18.73 -999 ? O1 SO4 K 507 >VAL^K 90 16.87 3.45 72.15 17.56 5.49 71.88 17.21 4.47 72.02 3 0 23.41 -999 ? CL CL B 607 >ALA^K 91 19.21 0.60 73.03 18.94 -0.83 72.55 19.08 -0.12 72.79 2 0 18.83 -999 ? CL CL K 610 >ARG^K 92 24.86 2.30 77.12 27.33 2.98 78.82 26.09 2.64 77.97 2 0 15.32 -999 ? CL CL B 607 >VAL~K 93 25.27 -0.68 71.74 26.25 -0.45 69.78 25.76 -0.56 70.76 3 0 14.53 -999 ? CL CL I 604 >LYS~K 94 27.53 -1.44 74.70 29.80 3.55 75.90 28.67 1.06 75.30 2 0 14.35 -999 ? CL CL B 607 >ASP~K 95 23.41 -2.08 77.16 24.04 -0.44 78.34 23.73 -1.26 77.75 2 0 18.11 -999 ? CL CL I 604 >LEU~K 96 23.09 -4.48 72.21 21.03 -4.10 71.65 22.06 -4.29 71.93 3 0 14.93 -999 ? CL CL K 610 >LEU~K 97 28.30 -5.60 73.18 29.87 -6.23 71.85 29.08 -5.91 72.52 3 0 9.01 -999 ? CL CL I 604 >GLU~K 98 28.25 -5.60 78.41 28.03 -4.38 80.14 28.14 -4.99 79.28 2 0 14.73 -999 ? CL CL I 604 >GLU~K 99 22.19 -7.50 77.26 20.48 -6.53 76.53 21.34 -7.02 76.90 2 0 14.45 -999 ? CL CL K 610 >VAL~K 100 24.79 -11.24 73.64 24.44 -10.85 71.52 24.61 -11.05 72.58 3 0 8.68 -999 ? CL CL K 610 >ARG~K 101 30.68 -8.97 74.38 33.35 -9.96 73.21 32.02 -9.47 73.80 2 0 4.65 -999 ? CL CL I 604 >ASP.L 4 16.42 22.82 39.57 17.25 20.99 40.28 16.83 21.91 39.92 2 0 16.90 -999 ? O2 SO4 L 508 >LEU.L 5 19.03 23.76 43.44 19.28 21.81 44.37 19.15 22.78 43.90 3 0 15.08 -999 ? O2 SO4 L 508 >SER.L 6 17.54 28.25 42.82 15.97 28.67 41.00 16.76 28.46 41.91 2 0 13.86 -999 ? O2 SO4 L 508 >GLY.L 7 14.89 28.90 45.46 15.50 28.40 45.65 15.19 28.65 45.56 1 0 9.76 -999 ? O2 SO4 L 508 >THR.L 8 14.74 28.53 49.25 13.56 29.42 50.85 14.15 28.98 50.05 2 0 5.08 -999 ? O3 SO4 L 508 >TRP^L 9 17.87 25.47 48.08 21.77 24.91 48.15 19.82 25.19 48.12 3 0 12.54 -999 ? O3 SO4 L 508 >TYR^L 10 12.31 24.16 52.80 11.04 26.57 52.15 11.68 25.37 52.47 3 0 -4.77 -999 ? O3 SO4 L 508s >VAL^L 11 16.70 21.05 55.56 18.55 22.21 55.37 17.62 21.63 55.47 3 0 11.34 -999 ? O3 SO4 L 508 >LEU^L 12 16.24 17.72 58.99 14.47 16.77 58.21 15.35 17.25 58.60 3 0 14.27 -999 ? O3 SO4 L 508 >GLU^L 13 19.66 22.73 62.58 20.21 24.72 62.04 19.94 23.72 62.31 2 0 14.27 -999 ? O3 SO4 L 508 >GLY.L 14 18.26 19.72 65.53 18.70 20.46 65.23 18.48 20.09 65.38 1 0 17.50 -999 ? O3 SO4 L 508 >ASP.L 15 20.89 21.61 69.15 19.54 21.12 70.70 20.22 21.36 69.93 2 0 19.98 -999 ? CL CL B 607 >PRO.L 16 20.85 26.31 67.49 21.54 24.45 66.48 21.20 25.38 66.98 3 0 18.03 -999 ? O3 SO4 L 508 >GLY.L 17 24.52 23.14 63.82 23.85 22.73 64.00 24.18 22.93 63.91 1 0 19.08 -999 ? O3 SO4 L 508 >GLU.L 18 23.28 18.88 66.64 22.25 18.07 68.31 22.76 18.47 67.48 2 0 18.68 -999 ? CL CL B 607 >HIS.L 19 23.09 20.56 59.52 23.18 22.65 59.49 23.14 21.60 59.50 3 0 16.69 -999 ? O3 SO4 L 508 >LEU.L 20 19.19 15.05 59.11 18.25 13.10 59.01 18.72 14.07 59.06 3 0 18.60 -999 ? O3 SO4 L 508 >VAL^L 21 23.41 13.14 58.14 25.55 13.61 58.14 24.48 13.37 58.14 3 0 22.34 -999 ? O3 SO4 L 508 >VAL^L 22 22.79 9.55 57.11 20.89 9.50 55.94 21.84 9.53 56.52 3 0 22.82 -999 ? CL CL K 609 >GLU^L 23 27.07 7.64 57.67 28.74 6.98 58.79 27.91 7.31 58.23 2 0 21.96 -999 ? CL CL I 604 >ALA^L 24 24.24 5.08 52.84 22.74 5.25 52.65 23.49 5.16 52.74 2 0 18.94 -999 ? CL CL K 609 >LEU.L 25 24.89 5.66 48.50 22.95 5.72 47.56 23.92 5.69 48.03 3 0 20.81 -999 ? CL CL K 609 >GLY.L 26 28.99 4.16 50.61 28.51 4.82 50.70 28.75 4.49 50.65 1 0 20.59 -999 ? CL CL K 609 >GLU^L 27 29.89 8.58 49.61 29.46 9.56 47.81 29.68 9.07 48.71 2 0 26.15 -999 ? CL CL K 609 >ARG^L 28 30.68 10.98 56.81 29.27 11.78 59.41 29.98 11.38 58.11 2 0 22.83 -999 ? CL CL B 607 >LEU^L 29 23.66 11.33 52.17 24.01 9.99 50.53 23.83 10.66 51.35 3 0 23.71 -999 ? O3 SO4 L 508 >SER^L 30 22.47 15.06 54.00 22.30 17.25 55.01 22.39 16.15 54.51 2 0 17.68 -999 ? O3 SO4 L 508 >GLY^L 31 19.22 16.18 52.46 19.55 16.82 52.84 19.38 16.50 52.65 1 0 16.45 -999 ? O3 SO4 L 508 >ILE^L 32 18.51 20.00 49.87 19.34 21.20 49.60 18.93 20.60 49.74 3 0 13.53 -999 ? O3 SO4 L 508 >TRP.L 33 12.41 16.90 50.72 14.85 15.98 53.67 13.63 16.44 52.20 3 0 13.22 -999 ? O2 SO4 L 508 >THR.L 34 12.57 22.39 47.58 12.71 21.40 45.67 12.64 21.89 46.62 2 0 10.73 -999 ? O2 SO4 L 508 >SER~L 35 9.36 23.17 49.44 7.76 21.38 49.26 8.56 22.27 49.35 2 0 7.62 -999 ? O2 SO4 L 508 >ARG~L 36 7.57 26.03 55.90 9.76 27.48 57.48 8.67 26.76 56.69 2 0 -4.08 -999 ? O3 SO4 L 508s >GLU~L 37 3.41 20.25 51.70 1.71 21.00 50.66 2.56 20.63 51.18 2 0 9.78 -999 ? O2 SO4 L 508 >LEU~L 38 8.82 18.52 49.87 8.13 17.81 47.94 8.48 18.16 48.91 3 0 10.76 -999 ? O2 SO4 L 508 >ALA~L 39 10.40 18.68 54.05 11.26 19.90 54.34 10.83 19.29 54.19 2 0 9.33 -999 ? O2 SO4 L 508 >GLU~L 40 7.20 21.17 57.06 5.79 22.63 57.72 6.49 21.90 57.39 2 0 7.20 -999 ? O4 SO4 L 508 >ALA~L 41 6.35 15.49 55.11 6.07 15.29 53.62 6.21 15.39 54.36 2 0 13.28 -999 ? O2 SO4 L 508 >PHE~L 42 12.19 13.37 55.28 14.36 11.82 56.15 13.27 12.60 55.72 3 0 17.00 -999 ? O2 SO4 L 508 >LEU~L 43 10.04 16.60 59.51 9.93 17.45 61.52 9.99 17.03 60.51 3 0 13.61 -999 ? O4 SO4 L 508 >ALA~L 44 6.60 13.68 59.79 5.32 14.11 59.08 5.96 13.90 59.43 2 0 15.62 -999 ? O4 SO4 L 508 >HIS.L 45 6.95 9.75 56.51 5.35 9.53 55.17 6.15 9.64 55.84 3 0 19.15 -999 ? O2 SO4 L 508 >HIS.L 46 12.34 9.93 58.77 12.15 8.88 56.96 12.24 9.41 57.86 3 0 20.23 -999 ? O2 SO4 L 508 >PRO.L 47 8.19 10.34 63.79 10.31 11.08 63.87 9.25 10.71 63.83 3 0 20.57 -999 ? O4 SO4 L 508 >HIS.L 48 10.79 9.45 68.28 8.78 8.88 68.51 9.79 9.16 68.39 3 0 24.29 -999 ? O4 SO4 L 508 >LEU.L 49 15.76 12.27 64.28 16.06 10.35 63.32 15.91 11.31 63.80 3 0 21.58 -999 ? O3 SO4 L 508 >GLY.L 50 15.21 15.86 67.40 15.17 15.71 66.61 15.19 15.78 67.01 1 0 19.96 -999 ? O3 SO4 L 508 >MET?L 51 14.86 17.48 64.01 17.97 16.80 62.53 16.41 17.14 63.27 2 0 17.46 -999 ? O3 SO4 L 508 >ARG^L 52 14.55 23.43 64.98 16.89 24.92 66.32 15.72 24.18 65.65 2 0 15.15 -999 ? O3 SO4 L 508 >VAL^L 53 12.53 21.94 59.40 11.13 21.68 57.75 11.83 21.81 58.58 3 0 9.21 -999 ? O3 SO4 L 508 >SER^L 54 14.83 24.88 58.71 16.92 25.94 59.33 15.88 25.41 59.02 2 0 9.84 -999 ? O3 SO4 L 508 >ALA^L 55 14.67 27.34 55.80 13.48 28.27 55.65 14.07 27.80 55.73 2 0 4.51 -999 ? O3 SO4 L 508 >LEU^L 56 18.88 27.53 53.58 19.89 26.18 54.95 19.38 26.85 54.26 3 0 10.22 -999 ? O3 SO4 L 508 >GLU.L 57 15.66 33.35 53.77 15.86 32.44 55.69 15.76 32.90 54.73 2 0 7.31 -999 ? O3 SO4 L 508 >SER~L 58 19.54 33.50 51.39 20.58 33.99 53.50 20.06 33.74 52.45 2 0 12.03 -999 ? O3 SO4 L 508 >ARG~L 59 25.65 33.62 47.30 28.40 33.69 46.02 27.02 33.65 46.66 2 0 18.03 -999 ? CL CL G 605 >ALA~L 60 24.63 33.37 53.04 24.45 34.60 53.96 24.54 33.98 53.50 2 0 13.74 -999 ? CL CL G 605 >LEU~L 61 21.17 30.70 55.18 20.40 31.68 56.94 20.79 31.19 56.06 3 0 11.66 -999 ? O3 SO4 L 508 >LYS~L 62 23.07 28.34 51.80 18.99 28.12 48.14 21.03 28.23 49.97 2 0 11.17 -999 ? O3 SO4 L 508 >GLU~L 63 27.41 30.96 50.49 29.23 30.70 49.45 28.32 30.83 49.97 2 0 19.24 -999 ? CL CL G 605 >ALA~L 64 27.06 28.38 55.72 26.32 29.19 56.78 26.69 28.78 56.25 2 0 17.09 -999 ? O3 SO4 L 508 >TYR~L 65 23.24 23.60 54.43 22.39 20.96 54.04 22.81 22.28 54.24 3 0 15.10 -999 ? O3 SO4 L 508 >LEU~L 66 27.64 24.50 51.15 26.37 23.89 49.49 27.00 24.19 50.32 3 0 18.61 -999 ? O3 SO4 L 508 >ARG~L 67 32.34 28.04 55.25 34.47 28.11 57.46 33.41 28.08 56.35 2 0 22.39 -999 ? CL CL G 605 >ALA~L 68 28.73 22.94 57.62 27.32 23.15 58.15 28.02 23.05 57.89 2 0 19.37 -999 ? O3 SO4 L 508 >LEU~L 69 27.72 19.78 54.03 25.61 19.33 53.85 26.66 19.55 53.94 3 0 19.79 -999 ? O3 SO4 L 508 >GLY~L 70 32.13 20.27 54.67 31.71 20.18 55.41 31.92 20.23 55.04 1 0 24.42 -999 ? O3 SO4 L 508 >MET?L 71 32.95 20.31 58.38 32.42 24.19 60.22 32.69 22.25 59.30 2 0 22.70 -999 ? CL CL B 607 >LEU~L 72 29.13 17.41 58.72 28.03 18.90 59.86 28.58 18.15 59.29 3 0 22.80 -999 ? O3 SO4 L 508 >GLN.L 73 34.12 14.45 57.73 35.97 14.32 56.71 35.05 14.38 57.22 2 0 24.28 -999 ? CL CL B 607 >VAL.L 74 29.27 15.16 53.88 27.20 15.49 54.45 28.23 15.33 54.17 3 0 23.43 -999 ? O3 SO4 L 508 >GLU.L 75 31.78 12.61 50.65 33.45 13.90 50.87 32.62 13.26 50.76 2 0 28.68 -999 ? O3 SO4 L 508 >ALA^L 76 26.61 14.66 48.67 26.42 13.49 47.71 26.51 14.07 48.19 2 0 24.01 -999 ? O3 SO4 L 508 >VAL^L 77 23.02 15.62 49.37 23.21 17.78 49.28 23.12 16.70 49.32 3 0 19.15 -999 ? O3 SO4 L 508 >MET?L 78 19.81 13.95 48.34 19.44 9.94 49.49 19.63 11.95 48.91 2 0 21.91 -999 ? O2 SO4 L 508 >VAL^L 79 17.34 16.41 46.84 17.90 18.03 45.47 17.62 17.22 46.16 3 0 15.99 -999 ? O2 SO4 L 508 >ASP.L 80 12.89 16.42 46.43 12.34 18.44 46.47 12.62 17.43 46.45 2 0 12.33 -999 ? O2 SO4 L 508 >TYR.L 81 14.86 10.49 50.32 14.71 7.72 50.69 14.78 9.10 50.51 3 0 20.53 -999 ? O2 SO4 L 508 >ARG.L 82 8.42 12.26 46.52 7.16 12.67 43.74 7.79 12.46 45.13 2 0 17.89 -999 ? O2 SO4 L 508 >PRO.L 83 8.36 7.89 51.81 9.38 8.00 49.84 8.87 7.95 50.82 3 0 20.50 -999 ? O2 SO4 L 508 >GLY.L 84 8.06 8.08 46.22 8.71 7.68 46.50 8.38 7.88 46.36 1 0 21.18 -999 ? O2 SO4 L 508 >THR.L 85 9.29 5.90 43.36 8.30 4.27 42.31 8.79 5.09 42.84 2 0 24.18 -999 ? CL CL K 609 >HIS.L 86 10.88 9.69 41.76 10.74 10.47 43.70 10.81 10.08 42.73 3 0 20.84 -999 ? O2 SO4 L 508 >ARG.L 87 15.88 7.65 37.49 15.95 7.52 34.44 15.92 7.59 35.97 2 0 28.59 -999 ? O2 SO4 L 508 >ALA.L 88 17.07 9.36 43.77 17.85 8.52 44.78 17.46 8.94 44.28 2 0 23.42 -999 ? O2 SO4 L 508 >GLN.L 89 16.67 14.34 43.51 15.31 12.77 44.07 15.99 13.56 43.79 2 0 19.11 -999 ? O2 SO4 L 508 >VAL^L 90 22.03 13.10 44.53 22.92 11.42 45.59 22.48 12.26 45.06 3 0 22.88 -999 ? O2 SO4 L 508 >ALA^L 91 24.01 16.33 44.22 23.31 17.68 44.35 23.66 17.01 44.28 2 0 20.34 -999 ? O2 SO4 L 508 >ARG^L 92 29.70 13.97 43.88 30.29 12.56 46.54 30.00 13.27 45.21 2 0 27.73 -999 ? O3 SO4 L 508 >VAL~L 93 28.46 19.13 47.74 28.70 19.28 49.89 28.58 19.21 48.82 3 0 22.21 -999 ? O3 SO4 L 508 >LYS~L 94 31.36 20.00 45.47 36.42 17.82 42.23 33.89 18.91 43.85 2 0 31.53 -999 ? O3 SO4 L 508 >ASP~L 95 28.13 20.14 41.87 29.35 18.66 40.96 28.74 19.40 41.41 2 0 26.00 -999 ? O3 SO4 L 508 >LEU~L 96 25.77 22.20 46.31 23.88 21.17 46.29 24.82 21.69 46.30 3 0 18.75 -999 ? O3 SO4 L 508 >LEU~L 97 30.87 24.42 46.55 30.92 23.96 48.65 30.90 24.19 47.60 3 0 22.91 -999 ? O3 SO4 L 508 >GLU~L 98 31.03 26.24 40.49 32.52 27.53 41.25 31.78 26.89 40.87 2 0 26.33 -999 ? O3 SO4 L 508 >GLU~L 99 25.32 23.85 41.47 23.89 22.31 41.81 24.60 23.08 41.64 2 0 20.03 -999 ? O2 SO4 L 508 >VAL~L 100 25.33 28.45 45.07 26.07 28.53 47.13 25.70 28.49 46.10 3 0 18.01 -999 ? O3 SO4 L 508 >ARG~L 101 30.68 30.91 44.15 33.44 30.73 42.81 32.06 30.82 43.48 2 0 23.61 -999 ? CL CL G 605 >ARG~L 102 24.24 29.84 38.07 26.13 27.69 36.95 25.19 28.76 37.51 2 0 23.80 -999 ? O3 SO4 L 508 >ALA~L 103 22.41 32.78 44.32 22.14 31.70 45.36 22.28 32.24 44.84 2 0 15.43 -999 ? O3 SO4 L 508