REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 28-AUG-06 2I6E COMPND HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A, B, C, D, E, F, G, H; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: DEINOCOCCUS RADIODURANS; SOURCE 3 ORGANISM_TAXID: 1299; SOURCE 4 STRAIN: DEINOCOCCUS RADIODURANS; SOURCE 5 GENE: DR_0370; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: DE3; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET, T7 AUTHOR R.TYAGI,D.KUMARAN,S.K.BURLEY,S.SWAMINATHAN,NEW YORK SGX RESEARCH AUTHOR 2 CENTER FOR STRUCTURAL GENOMICS (NYSGXRC) HET MSE A 50 8 HET MSE A 115 8 HET MSE A 175 8 HET MSE A 223 8 HET MSE B 50 8 HET MSE B 115 8 HET MSE B 175 8 HET MSE B 223 8 HET MSE C 50 8 HET MSE C 115 8 HET MSE C 175 8 HET MSE C 223 8 HET MSE D 50 8 HET MSE D 115 8 HET MSE D 175 8 HET MSE D 223 8 HET MSE E 50 8 HET MSE E 115 8 HET MSE E 175 8 HET MSE E 223 8 HET MSE F 50 8 HET MSE F 115 8 HET MSE F 175 8 HET MSE F 223 8 HET MSE G 50 8 HET MSE G 115 8 HET MSE G 175 8 HET MSE G 223 8 HET MSE H 50 8 HET MSE H 115 8 HET MSE H 175 8 HET MSE H 223 8 HET SO4 A 701 5 HET SO4 B 702 5 HET SO4 C 703 5 HET SO4 D 704 5 HET SO4 E 705 5 HET SO4 F 706 5 HET SO4 G 707 5 HET SO4 G 708 5 HET SO4 A 709 5 HET SO4 B 710 5 HET SO4 C 711 5 HET SO4 D 712 5 HET SO4 E 713 5 HET SO4 F 714 5 HET SO4 G 715 5 HET SO4 H 716 5 HET SO4 B 717 5 HET SO4 F 718 5 SITE 1 AC1 8 THR A 174 MSE A 175 ARG A 250 HIS A 254 SITE 1 AC2 7 ARG A 228 HIS A 262 THR B 174 MSE B 175 SITE 1 AC3 9 THR C 174 MSE C 175 ARG C 250 HOH C 718 SITE 1 AC4 8 ARG C 228 HIS C 262 THR D 174 MSE D 175 SITE 1 AC5 8 THR E 174 MSE E 175 ARG E 250 HOH E 717 SITE 1 AC6 9 ARG E 228 HIS E 262 HOH E 749 THR F 174 SITE 1 AC7 8 THR G 174 MSE G 175 ARG G 250 HOH G 726 SITE 1 AC8 8 ARG G 228 HIS G 262 HOH G 725 HOH G 744 SITE 1 AC9 8 PRO A 47 ASN A 51 SER A 65 SER A 113 SITE 1 BC1 7 ASN B 51 SER B 65 SER B 113 ALA B 114 SITE 1 BC2 6 SER C 65 SER C 113 ALA C 114 MSE C 115 SITE 1 BC3 7 ASN D 51 SER D 65 SER D 113 ALA D 114 SITE 1 BC4 7 ASN E 51 SER E 65 GLN E 112 SER E 113 SITE 1 BC5 9 PRO F 47 SER F 65 SER F 113 ALA F 114 SITE 1 BC6 7 ASN G 51 SER G 65 SER G 113 ALA G 114 SITE 1 BC7 8 ASN H 51 SER H 65 GLN H 112 SER H 113 SITE 1 BC8 4 GLU B 68 HIS B 72 HIS C 72 HOH C 750 SITE 1 BC9 6 GLU F 68 HIS F 72 HOH F 828 HOH F 829 >PRO.A 16 58.59 -15.73 128.81 59.80 -13.88 128.52 59.20 -14.80 128.67 3 0 26.04 -999 ? O1 SO4 B 702 >TYR.A 17 57.54 -8.29 127.51 57.01 -5.89 126.17 57.27 -7.09 126.84 3 0 20.26 -999 ? O1 SO4 B 702 >ARG.A 18 64.60 -9.51 127.19 63.50 -10.25 124.43 64.05 -9.88 125.81 2 0 20.94 -999 ? O2 SO4 A 709 >ALA.A 19 61.95 -4.12 130.61 60.83 -4.00 131.62 61.39 -4.06 131.12 2 0 16.64 -999 ? O1 SO4 A 709 >GLY^A 20 64.70 -1.58 131.17 63.94 -1.27 131.29 64.32 -1.42 131.23 1 0 12.93 -999 ? O1 SO4 A 709 >TRP^A 21 61.69 -1.14 136.18 59.47 -0.45 133.02 60.58 -0.80 134.60 3 0 15.16 -999 ? O1 SO4 A 709 >ILE.A 22 66.59 4.87 133.72 67.41 5.30 132.58 67.00 5.08 133.15 3 0 7.60 -999 ? O1 SO4 A 709 >HIS.A 23 64.91 2.21 139.67 63.37 0.81 139.90 64.14 1.51 139.78 3 0 15.43 -999 ? O1 SO4 A 709 >PHE~A 24 66.69 9.03 136.72 68.47 8.82 134.57 67.58 8.93 135.64 3 0 7.95 -999 ? O1 SO4 A 709 >THR~A 25 64.21 9.65 141.99 64.91 10.76 143.69 64.56 10.20 142.84 2 0 15.71 -999 ? O4 SO4 A 701 >ASN~A 26 61.94 12.36 138.62 63.21 11.58 137.09 62.57 11.97 137.86 2 0 10.59 -999 ? O1 SO4 A 709 >VAL~A 27 60.21 8.00 138.82 60.87 6.44 137.44 60.54 7.22 138.13 3 0 13.24 -999 ? O1 SO4 A 709 >ALA~A 28 60.00 6.37 142.27 60.71 6.89 143.52 60.36 6.63 142.89 2 0 16.58 -999 ? O1 SO4 B 702 >PRO~A 29 56.78 9.30 142.86 56.98 7.11 142.55 56.88 8.21 142.71 3 0 12.97 -999 ? O1 SO4 B 702 >ILE~A 30 55.90 5.13 138.34 55.39 5.58 137.10 55.65 5.36 137.72 3 0 10.27 -999 ? O1 SO4 B 702 >LEU~A 31 59.92 2.28 139.37 60.18 2.35 137.21 60.05 2.31 138.29 3 0 15.03 -999 ? O1 SO4 B 702 >ASP~A 32 59.15 2.97 144.77 60.99 3.97 144.72 60.07 3.47 144.75 2 0 17.32 -999 ? O1 SO4 B 702 >SER.A 33 56.08 -0.47 144.39 53.90 0.60 144.14 54.99 0.06 144.27 2 0 11.93 -999 ? O1 SO4 B 702 >LEU.A 34 56.58 -1.66 139.73 56.11 -2.18 137.69 56.34 -1.92 138.71 3 0 13.29 -999 ? O1 SO4 B 702 >GLU.A 35 54.15 -6.05 143.29 52.32 -6.15 144.34 53.24 -6.10 143.82 2 0 15.24 -999 ? O1 SO4 B 702 >LEU.A 36 57.80 -7.80 137.44 59.36 -6.40 136.95 58.58 -7.10 137.20 3 0 18.23 -999 ? O1 SO4 B 702 >PRO.A 37 53.25 -8.26 134.73 54.00 -9.17 136.62 53.62 -8.71 135.67 3 0 16.50 -999 ? O1 SO4 B 702 >PRO.A 38 52.42 -13.90 136.85 53.89 -12.72 135.66 53.16 -13.31 136.26 3 0 20.37 -999 ? O1 SO4 B 702 >GLY.A 39 56.15 -13.19 132.15 56.36 -12.66 132.68 56.25 -12.93 132.41 1 0 22.18 -999 ? O1 SO4 B 702 >VAL.A 40 58.02 -9.91 132.57 56.34 -8.57 132.89 57.18 -9.24 132.73 3 0 19.43 -999 ? O1 SO4 B 702 >THR.A 41 61.52 -9.20 133.84 62.94 -10.82 133.73 62.23 -10.01 133.79 2 0 22.65 -999 ? O1 SO4 A 709 >ALA.A 42 63.33 -5.95 134.57 62.51 -5.06 135.50 62.92 -5.51 135.04 2 0 18.19 -999 ? O1 SO4 A 709 >ILE^A 43 67.73 -5.36 133.54 67.77 -6.35 132.41 67.75 -5.86 132.98 3 0 17.00 -999 ? O4 SO4 A 709 >THR^A 44 68.32 -1.25 135.44 68.74 -0.37 137.37 68.53 -0.81 136.40 2 0 14.38 -999 ? O1 SO4 A 709 >GLY.A 45 71.24 0.89 134.31 70.56 1.39 134.41 70.90 1.14 134.36 1 0 11.45 -999 ? O4 SO4 A 709 >VAL~A 46 72.02 4.26 132.72 74.19 4.31 132.83 73.11 4.29 132.78 3 0 8.26 -999 ? O4 SO4 A 709 >PRO~A 47 70.08 7.97 131.39 70.51 5.95 130.55 70.29 6.96 130.97 3 0 -4.72 -999 ? O4 SO4 A 709s >THR~A 48 72.86 5.19 127.40 74.92 5.81 127.14 73.89 5.50 127.27 2 0 6.00 -999 ? O4 SO4 A 709 >GLN~A 49 74.09 0.56 130.14 74.32 -1.53 129.82 74.21 -0.49 129.98 2 0 12.32 -999 ? O4 SO4 A 709 >MET?A 50 68.71 1.24 128.29 68.43 -0.26 131.24 68.57 0.49 129.77 2 0 11.13 -999 ? O4 SO4 A 709 >ASN~A 51 69.19 4.54 124.78 68.43 6.24 125.80 68.81 5.39 125.29 2 0 -3.75 -999 ? O2 SO4 A 709s >ALA~A 52 70.64 0.88 123.08 72.11 0.67 123.35 71.38 0.78 123.22 2 0 10.08 -999 ? O2 SO4 A 709 >ALA~A 53 68.96 -2.07 124.76 68.82 -2.24 126.26 68.89 -2.16 125.51 2 0 12.22 -999 ? O2 SO4 A 709 >LEU~A 54 64.91 0.49 124.02 62.79 0.91 123.97 63.85 0.70 123.99 3 0 10.64 -999 ? O2 SO4 A 709 >LEU~A 55 67.57 0.75 119.60 67.17 2.80 119.04 67.37 1.77 119.32 3 0 10.40 -999 ? O2 SO4 A 709 >SER~A 56 68.44 -3.62 119.82 69.57 -4.09 121.94 69.00 -3.86 120.88 2 0 14.53 -999 ? O2 SO4 A 709 >GLY~A 57 66.22 -5.99 121.78 66.86 -5.76 122.28 66.54 -5.88 122.03 1 0 16.61 -999 ? O2 SO4 A 709 >GLU.A 58 70.51 -5.77 124.37 71.32 -7.68 123.90 70.92 -6.72 124.14 2 0 17.88 -999 ? O2 SO4 A 709 >VAL.A 59 65.02 -4.89 126.43 65.06 -3.32 127.96 65.04 -4.11 127.19 3 0 14.67 -999 ? O2 SO4 A 709 >ASP.A 60 60.53 -5.65 125.18 61.49 -7.43 124.60 61.01 -6.54 124.89 2 0 18.91 -999 ? O2 SO4 A 709 >ILE^A 61 58.91 -1.68 127.67 57.95 -1.48 128.73 58.43 -1.58 128.20 3 0 15.51 -999 ? O1 SO4 A 709 >ALA^A 62 62.00 1.44 128.86 63.47 1.37 128.41 62.73 1.40 128.63 2 0 10.25 -999 ? O1 SO4 A 709 >ASN^A 63 61.46 5.24 131.75 63.02 4.50 133.00 62.24 4.87 132.37 2 0 9.43 -999 ? O1 SO4 A 709 >VAL^A 64 63.69 6.93 127.77 63.48 5.72 125.97 63.58 6.33 126.87 3 0 6.29 -999 ? O1 SO4 A 709 >SER^A 65 64.20 10.67 127.38 66.15 11.03 125.98 65.18 10.85 126.68 2 0 -2.91 -999 ? O1 SO4 A 709s >ALA~A 66 61.76 12.63 125.23 61.21 14.01 125.54 61.49 13.32 125.38 2 0 8.26 -999 ? O1 SO4 A 709 >VAL~A 67 64.56 13.19 122.71 66.20 14.63 122.66 65.38 13.91 122.68 3 0 6.00 -999 ? O2 SO4 A 709 >GLU~A 68 66.01 7.13 123.26 67.79 7.00 122.12 66.90 7.07 122.69 2 0 4.66 -999 ? O2 SO4 A 709 >PHE~A 69 59.16 8.93 122.19 56.57 8.72 121.10 57.86 8.82 121.64 3 0 11.73 -999 ? O2 SO4 A 709 >ILE~A 70 61.50 13.12 119.55 61.09 14.41 119.76 61.29 13.77 119.65 3 0 10.33 -999 ? O2 SO4 A 709 >ARG~A 71 67.98 11.90 118.63 68.63 14.87 118.23 68.31 13.38 118.43 2 0 8.83 -999 ? O2 SO4 A 709 >HIS~A 72 65.33 6.25 117.80 67.38 6.66 117.99 66.36 6.45 117.90 3 0 8.79 -999 ? O2 SO4 A 709 >ALA.A 73 59.37 7.79 116.70 58.74 9.17 116.60 59.05 8.48 116.65 2 0 13.55 -999 ? O2 SO4 A 709 >ASP.A 74 60.72 5.99 112.42 62.62 5.90 113.39 61.67 5.94 112.90 2 0 14.27 -999 ? O2 SO4 A 709 >THR.A 75 60.05 2.56 115.11 62.12 2.18 114.63 61.09 2.37 114.87 2 0 15.02 -999 ? O2 SO4 A 709 >LEU^A 76 60.02 4.01 119.58 61.77 3.02 120.36 60.90 3.52 119.97 3 0 11.67 -999 ? O2 SO4 A 709 >ALA^A 77 55.66 4.09 120.42 54.53 3.11 120.11 55.10 3.60 120.26 2 0 16.79 -999 ? O2 SO4 A 709 >ALA^A 78 55.03 5.48 123.90 55.36 6.95 124.14 55.20 6.21 124.02 2 0 13.88 -999 ? O1 SO4 A 709 >LEU^A 79 52.72 4.14 127.97 53.29 2.15 128.61 53.00 3.14 128.29 3 0 12.08 -999 ? O1 SO4 B 702 >PRO^A 80 48.11 5.12 126.22 49.96 6.36 126.28 49.03 5.74 126.25 3 0 11.70 -999 ? O1 SO4 B 702 >ASP^A 81 48.09 7.01 130.56 48.50 4.95 130.90 48.30 5.98 130.73 2 0 7.20 -999 ? O1 SO4 B 702 >PHE^A 82 52.85 5.38 132.40 51.67 3.82 134.41 52.26 4.60 133.40 3 0 7.98 -999 ? O1 SO4 B 702 >SER^A 83 55.32 10.47 131.49 53.80 12.34 131.69 54.56 11.40 131.59 2 0 11.58 -999 ? O3 SO4 B 702 >VAL^A 84 57.78 12.45 133.47 59.57 11.57 134.33 58.68 12.01 133.90 3 0 11.45 -999 ? O1 SO4 A 709 >ALA^A 85 56.71 16.02 132.81 55.54 16.09 131.83 56.13 16.06 132.32 2 0 14.50 -999 ? O1 SO4 A 709 >VAL^A 86 56.37 19.35 134.64 58.49 19.44 135.22 57.43 19.40 134.93 3 0 15.43 -999 ? O3 SO4 A 701 >LEU.A 87 53.51 23.09 134.53 52.37 24.63 133.52 52.94 23.86 134.03 3 0 16.36 -999 ? O2 SO4 A 701 >GLY.A 88 57.56 25.34 135.63 57.82 24.56 135.42 57.69 24.95 135.52 1 0 14.23 -999 ? O3 SO4 A 701 >PRO.A 89 59.59 25.39 139.49 60.06 24.71 137.42 59.82 25.05 138.45 3 0 11.59 -999 ? O3 SO4 A 701 >VAL.A 90 61.83 20.77 137.58 62.99 19.65 136.10 62.41 20.21 136.84 3 0 14.18 -999 ? O3 SO4 A 701 >TYR.A 91 63.17 21.91 141.68 61.06 23.61 142.40 62.12 22.76 142.04 3 0 8.95 -999 ? O3 SO4 A 701 >SER.A 92 66.64 18.32 138.16 65.57 16.63 139.49 66.11 17.47 138.83 2 0 13.46 -999 ? O1 SO4 A 709 >VAL^A 93 67.72 19.84 134.87 66.70 19.12 133.12 67.21 19.48 134.00 3 0 10.76 -999 ? O3 SO4 A 709 >ASN^A 94 70.23 22.73 137.47 68.53 22.10 138.57 69.38 22.42 138.02 2 0 15.66 -999 ? O3 SO4 A 701 >LEU^A 95 72.14 25.86 133.18 73.57 26.60 131.73 72.85 26.23 132.45 3 0 15.72 -999 ? O3 SO4 A 709 >PHE^A 96 74.79 24.38 138.82 73.19 22.60 140.30 73.99 23.49 139.56 3 0 17.86 -999 ? O3 SO4 A 709 >HIS^A 97 74.77 30.70 134.97 72.87 31.53 135.26 73.82 31.11 135.12 3 0 21.34 -999 ? O3 SO4 A 709 >THR.A 98 78.83 32.18 137.43 80.65 31.08 137.78 79.74 31.63 137.60 2 0 24.72 -999 ? O3 SO4 A 709 >CYH.A 99 77.87 34.97 135.03 79.09 33.97 132.70 78.48 34.47 133.86 2 0 24.70 -999 ? O3 SO4 A 709 >PRO~A 100 75.17 38.31 134.12 75.39 36.18 133.58 75.28 37.25 133.85 3 0 26.87 -999 ? O3 SO4 A 709 >LEU~A 101 72.25 33.35 130.21 71.28 31.78 131.34 71.76 32.56 130.77 3 0 21.09 -999 ? O3 SO4 A 709 >PRO~A 102 72.51 37.34 128.31 74.25 35.96 128.31 73.38 36.65 128.31 3 0 25.00 -999 ? O3 SO4 A 709 >GLU~A 103 78.15 38.74 130.29 78.66 39.69 132.11 78.41 39.22 131.20 2 0 29.65 -999 ? O3 SO4 A 709 >LEU~A 104 77.19 31.76 129.12 76.79 30.26 130.61 76.99 31.01 129.87 3 0 20.66 -999 ? O3 SO4 A 709 >ARG.A 105 82.82 34.19 125.61 80.35 35.87 124.86 81.58 35.03 125.23 2 0 26.25 -999 ? O3 SO4 A 709 >ARG^A 106 86.14 28.00 127.82 86.74 25.14 128.75 86.44 26.57 128.29 2 0 21.72 -999 ? O3 SO4 A 709 >VAL^A 107 79.78 25.28 129.21 77.63 25.67 129.14 78.70 25.47 129.18 3 0 16.47 -999 ? O3 SO4 A 709 >ALA^A 108 80.37 21.78 130.57 81.14 21.56 131.88 80.76 21.67 131.22 2 0 15.90 -999 ? O3 SO4 A 709 >LEU^A 109 77.67 18.67 128.18 76.92 20.14 126.79 77.29 19.40 127.49 3 0 10.73 -999 ? O3 SO4 A 709 >THR.A 110 77.85 16.25 132.30 77.16 16.14 134.35 77.50 16.20 133.32 2 0 11.50 -999 ? O4 SO4 A 709 >SER.A 111 76.67 12.61 132.29 74.79 13.67 133.45 75.73 13.14 132.87 2 0 8.36 -999 ? O4 SO4 A 709 >GLN.A 112 78.41 11.03 128.53 78.30 9.78 130.26 78.36 10.40 129.39 2 0 8.30 -999 ? O4 SO4 A 709 >SER~A 113 72.66 13.51 128.38 70.61 14.32 129.40 71.63 13.91 128.89 2 0 -3.77 -999 ? O3 SO4 A 709s >ALA~A 114 71.19 14.20 124.94 70.90 13.14 123.87 71.05 13.67 124.41 2 0 -3.26 -999 ? O3 SO4 A 709s >MET?A 115 67.95 15.33 126.58 64.51 15.38 127.01 66.23 15.35 126.80 2 0 -6.09 -999 ? O3 SO4 A 709s >SER~A 116 69.44 18.11 128.68 71.62 17.33 129.36 70.53 17.72 129.02 2 0 6.32 -999 ? O3 SO4 A 709 >VAL~A 117 71.63 19.26 125.79 73.58 18.72 124.99 72.61 18.99 125.39 3 0 7.71 -999 ? O3 SO4 A 709 >ALA~A 118 68.84 19.24 123.24 67.94 18.06 122.92 68.39 18.65 123.08 2 0 7.28 -999 ? O3 SO4 A 709 >LEU~A 119 66.06 21.05 126.85 64.49 22.20 127.83 65.27 21.62 127.34 3 0 10.56 -999 ? O3 SO4 A 709 >LEU~A 120 70.99 23.27 126.91 72.35 24.70 127.81 71.67 23.98 127.36 3 0 12.18 -999 ? O3 SO4 A 709 >GLU~A 121 71.83 22.27 121.84 72.18 20.93 120.22 72.01 21.60 121.03 2 0 11.29 -999 ? O3 SO4 A 709 >VAL~A 122 66.78 25.24 121.89 64.85 24.26 121.70 65.81 24.75 121.79 3 0 14.13 -999 ? O3 SO4 A 709 >LEU~A 123 67.04 27.37 126.23 65.46 26.72 127.57 66.25 27.05 126.90 3 0 15.40 -999 ? O3 SO4 A 709 >LEU~A 124 71.67 28.48 123.82 72.99 28.11 125.48 72.33 28.30 124.65 3 0 16.64 -999 ? O3 SO4 A 709 >ARG~A 125 68.04 27.14 117.27 68.31 24.21 118.19 68.17 25.67 117.73 2 0 14.89 -999 ? O3 SO4 A 709 >GLN~A 126 63.65 30.86 121.04 63.68 29.20 119.68 63.67 30.03 120.36 2 0 19.45 -999 ? O3 SO4 A 709 >LYS~A 127 68.31 33.78 122.97 66.60 33.30 128.15 67.45 33.54 125.56 2 0 21.56 -999 ? O3 SO4 A 709 >GLY.A 128 70.70 34.16 120.05 70.88 33.83 120.78 70.79 34.00 120.41 1 0 23.14 -999 ? O3 SO4 A 709 >LEU.A 129 73.38 32.58 123.66 73.14 34.24 125.02 73.26 33.41 124.34 3 0 21.84 -999 ? O3 SO4 A 709 >SER.A 130 76.21 30.25 121.21 77.00 31.76 119.47 76.60 31.00 120.34 2 0 22.28 -999 ? O3 SO4 A 709 >PRO.A 131 76.90 28.98 125.32 78.13 29.66 123.60 77.52 29.32 124.46 3 0 19.18 -999 ? O3 SO4 A 709 >VAL^A 132 81.14 26.58 123.52 83.28 26.22 123.89 82.21 26.40 123.70 3 0 19.38 -999 ? O3 SO4 A 709 >LEU^A 133 78.53 22.73 124.49 76.68 23.82 124.35 77.60 23.28 124.42 3 0 14.02 -999 ? O3 SO4 A 709 >GLU^A 134 84.20 22.07 125.36 85.96 23.01 126.11 85.08 22.54 125.74 2 0 19.75 -999 ? O3 SO4 A 709 >ARG^A 135 80.27 14.13 125.78 80.00 11.06 125.86 80.13 12.59 125.82 2 0 9.62 -999 ? O4 SO4 A 709 >ALA.A 136 83.19 17.03 130.97 83.55 18.49 131.19 83.37 17.76 131.08 2 0 16.05 -999 ? O4 SO4 A 709 >GLU.A 137 81.84 13.18 135.45 79.76 13.34 135.04 80.80 13.26 135.25 2 0 12.52 -999 ? O4 SO4 A 709 >GLY.A 138 82.44 16.60 137.85 81.67 16.66 137.47 82.06 16.63 137.66 1 0 17.25 -999 ? O4 SO4 A 709 >THR~A 139 80.16 18.53 140.17 81.00 18.50 142.13 80.58 18.52 141.15 2 0 20.08 -999 ? O4 SO4 A 709 >ALA~A 140 78.85 21.90 139.08 77.46 22.46 139.37 78.16 22.18 139.23 2 0 18.28 -999 ? O3 SO4 A 709 >GLU~A 141 79.90 24.22 143.75 79.47 23.93 145.81 79.69 24.08 144.78 2 0 22.15 -999 ? O3 SO4 A 701 >SER~A 142 84.17 21.46 140.47 83.92 19.19 141.35 84.04 20.33 140.91 2 0 21.50 -999 ? O4 SO4 A 709 >LEU~A 143 82.84 21.72 135.87 82.93 19.68 135.11 82.88 20.70 135.49 3 0 18.21 -999 ? O3 SO4 A 709 >LEU~A 144 81.76 26.33 138.37 79.85 26.83 137.47 80.80 26.58 137.92 3 0 21.59 -999 ? O3 SO4 A 709 >ALA~A 145 86.33 26.09 139.38 86.44 25.58 140.82 86.38 25.84 140.10 2 0 25.90 -999 ? O3 SO4 A 709 >ALA.A 146 88.06 24.55 136.38 87.94 23.03 136.37 88.00 23.79 136.37 2 0 23.53 -999 ? O3 SO4 A 709 >GLY.A 147 87.54 27.05 133.57 86.92 26.83 133.90 87.23 26.94 133.74 1 0 24.44 -999 ? O3 SO4 A 709 >TYR.A 148 83.70 24.22 132.07 84.85 22.21 130.48 84.27 23.21 131.28 3 0 19.07 -999 ? O3 SO4 A 709 >ASP.A 149 80.98 30.40 131.70 82.56 31.67 131.16 81.77 31.04 131.43 2 0 24.00 -999 ? O3 SO4 A 709 >GLY^A 150 78.42 27.11 133.17 79.12 26.71 132.95 78.77 26.91 133.06 1 0 18.69 -999 ? O3 SO4 A 709 >VAL^A 151 77.75 23.46 133.90 79.11 22.44 135.22 78.43 22.95 134.56 3 0 16.17 -999 ? O3 SO4 A 709 >LEU^A 152 74.32 21.30 131.29 72.26 21.11 130.65 73.29 21.20 130.97 3 0 10.83 -999 ? O3 SO4 A 709 >ARG^A 153 76.28 18.75 137.69 77.24 15.94 138.44 76.76 17.34 138.06 2 0 14.33 -999 ? O4 SO4 A 709 >ILE^A 154 70.14 15.76 133.98 70.64 15.28 133.56 70.39 15.52 133.77 3 0 8.01 -999 ? O3 SO4 A 709 >GLY~A 155 69.19 13.74 137.63 69.37 14.46 137.89 69.28 14.10 137.76 1 0 10.36 -999 ? O1 SO4 A 709 >ASP~A 156 69.91 11.91 142.06 68.34 10.51 141.81 69.13 11.21 141.94 2 0 13.95 -999 ? O1 SO4 A 709 >ASP~A 157 74.25 14.60 140.45 75.03 12.70 140.89 74.64 13.65 140.67 2 0 14.59 -999 ? O4 SO4 A 709 >ALA~A 158 71.44 17.98 139.69 70.63 17.96 138.40 71.03 17.97 139.04 2 0 13.17 -999 ? O1 SO4 A 709 >LEU~A 159 67.88 16.99 142.82 66.00 17.32 143.84 66.94 17.15 143.33 3 0 13.01 -999 ? O3 SO4 A 701 >ARG~A 160 72.79 14.47 146.91 74.90 13.33 145.01 73.84 13.90 145.96 2 0 18.56 -999 ? O4 SO4 A 709 >GLU~A 161 75.92 19.25 142.77 76.67 18.24 141.06 76.30 18.75 141.91 2 0 17.21 -999 ? O4 SO4 A 709 >TRP~A 162 68.37 24.59 142.61 65.90 23.36 145.40 67.13 23.97 144.00 3 0 11.07 -999 ? O3 SO4 A 701 >TYR~A 163 69.04 21.37 149.04 68.00 21.88 151.58 68.52 21.63 150.31 3 0 11.04 -999 ? O3 SO4 A 701 >GLY~A 164 73.80 22.56 147.97 73.35 23.10 147.55 73.58 22.83 147.76 1 0 16.25 -999 ? O3 SO4 A 701 >VAL~A 165 73.96 25.99 146.36 74.55 26.64 144.36 74.25 26.32 145.36 3 0 17.35 -999 ? O3 SO4 A 701 >VAL~A 166 70.63 27.55 147.37 69.18 27.13 145.78 69.90 27.34 146.58 3 0 13.15 -999 ? O3 SO4 A 701 >GLY.A 167 68.96 26.79 150.70 69.69 27.13 150.53 69.33 26.96 150.62 1 0 11.74 -999 ? O3 SO4 A 701 >PRO.A 168 71.02 25.26 154.71 69.56 25.83 153.15 70.29 25.54 153.93 3 0 13.41 -999 ? O3 SO4 A 701 >LEU.A 169 64.54 24.12 152.60 62.51 24.30 151.87 63.53 24.21 152.23 3 0 6.37 -999 ? O3 SO4 A 701 >THR.A 170 64.17 26.45 156.83 64.15 28.39 157.76 64.16 27.42 157.30 2 0 10.53 -999 ? O1 SO4 A 701 >PRO.A 171 61.98 24.88 160.29 61.47 25.88 158.37 61.73 25.38 159.33 3 0 9.27 -999 ? O1 SO4 A 701 >GLU.A 172 61.37 30.83 158.43 62.09 29.74 160.10 61.73 30.28 159.26 2 0 11.40 -999 ? O1 SO4 A 701 >ARG.A 173 59.26 33.71 152.76 61.53 35.76 152.56 60.40 34.73 152.66 2 0 12.50 -999 ? O1 SO4 A 701 >THR~A 174 58.10 27.22 151.20 56.88 27.41 149.40 57.49 27.31 150.30 2 0 -3.85 -999 ? O3 SO4 A 701s >MET?A 175 60.63 25.55 148.88 61.77 21.83 147.10 61.20 23.69 147.99 2 0 -5.21 -999 ? O3 SO4 A 701s >THR~A 176 59.40 27.70 146.02 57.41 28.20 145.31 58.40 27.95 145.66 2 0 6.37 -999 ? O3 SO4 A 701 >SER~A 177 60.71 30.65 148.07 61.01 30.90 150.49 60.86 30.77 149.28 2 0 8.00 -999 ? O3 SO4 A 701 >LEU~A 178 64.90 28.24 147.60 64.73 27.36 149.57 64.82 27.80 148.58 3 0 8.33 -999 ? O3 SO4 A 701 >PRO.A 179 68.35 31.40 147.85 66.52 31.56 146.60 67.44 31.48 147.22 3 0 12.76 -999 ? O3 SO4 A 701 >HIS.A 180 66.35 31.43 141.13 64.39 30.74 140.85 65.37 31.08 140.99 3 0 13.83 -999 ? O3 SO4 A 701 >THR^A 181 71.86 32.20 143.59 72.68 33.86 142.49 72.27 33.03 143.04 2 0 19.54 -999 ? O3 SO4 A 701 >GLY^A 182 74.26 31.13 146.29 74.70 31.24 145.57 74.48 31.18 145.93 1 0 18.51 -999 ? O3 SO4 A 701 >ARG.A 183 78.59 28.75 149.37 77.53 26.34 147.80 78.06 27.54 148.58 2 0 20.12 -999 ? O3 SO4 A 701 >GLY.A 184 78.19 33.37 143.51 77.70 32.76 143.62 77.95 33.06 143.56 1 0 23.54 -999 ? O3 SO4 A 701 >ILE^A 185 76.90 28.93 142.10 77.58 27.67 141.99 77.24 28.30 142.05 3 0 21.53 -999 ? O3 SO4 A 701 >THR^A 186 73.40 30.89 139.86 72.67 32.72 138.96 73.04 31.81 139.41 2 0 20.57 -999 ? O3 SO4 A 701 >VAL^A 187 71.10 27.97 139.12 71.05 26.28 140.47 71.07 27.13 139.79 3 0 17.05 -999 ? O3 SO4 A 701 >THR^A 188 68.93 28.24 136.01 69.14 29.58 134.32 69.03 28.91 135.16 2 0 19.19 -999 ? O3 SO4 A 709 >ASP^A 189 64.86 25.73 136.67 63.80 23.89 136.63 64.33 24.81 136.65 2 0 14.49 -999 ? O3 SO4 A 701 >LEU~A 190 66.48 23.54 131.44 68.51 23.92 130.77 67.50 23.73 131.10 3 0 12.72 -999 ? O3 SO4 A 709 >ALA~A 191 62.07 23.57 132.59 61.55 22.53 133.58 61.81 23.05 133.09 2 0 14.95 -999 ? O3 SO4 A 709 >GLN~A 192 61.48 29.02 135.61 59.37 29.28 135.65 60.43 29.15 135.63 2 0 15.28 -999 ? O3 SO4 A 701 >GLU~A 193 65.54 28.89 131.46 65.77 31.00 131.38 65.65 29.94 131.42 2 0 19.94 -999 ? O3 SO4 A 709 >TRP~A 194 58.51 23.93 128.16 59.58 23.74 124.38 59.05 23.84 126.27 3 0 15.84 -999 ? O3 SO4 A 709 >PHE~A 195 56.15 28.45 132.35 53.89 30.03 132.86 55.02 29.24 132.60 3 0 18.24 -999 ? O3 SO4 A 701 >ASP~A 196 60.28 31.91 130.71 60.32 32.19 132.81 60.30 32.05 131.76 2 0 19.16 -999 ? O3 SO4 A 701 >LEU~A 197 60.45 29.79 125.93 61.13 29.78 123.88 60.79 29.79 124.91 3 0 19.90 -999 ? O3 SO4 A 709 >THR~A 198 56.18 28.60 125.75 57.08 26.65 125.53 56.63 27.62 125.64 2 0 19.28 -999 ? O3 SO4 A 709 >GLY~A 199 53.95 28.97 128.78 54.21 28.25 128.40 54.08 28.61 128.59 1 0 21.96 -999 ? O3 SO4 A 701 >HIS.A 200 52.53 25.45 126.18 51.28 26.43 124.82 51.90 25.94 125.50 3 0 22.53 -999 ? O3 SO4 A 709 >PRO.A 201 52.38 21.73 130.60 54.33 22.56 129.95 53.35 22.14 130.27 3 0 18.15 -999 ? O3 SO4 B 702 >PHE^A 202 60.23 20.18 128.59 62.07 19.08 126.80 61.15 19.63 127.69 3 0 11.41 -999 ? O3 SO4 A 709 >THR^A 203 57.96 16.34 128.98 56.47 15.00 128.22 57.22 15.67 128.60 2 0 12.67 -999 ? O1 SO4 A 709 >PHE^A 204 62.30 16.57 131.43 62.80 19.29 131.83 62.55 17.93 131.63 3 0 10.18 -999 ? O1 SO4 A 709 >ALA^A 205 60.72 11.14 129.48 61.47 10.44 130.61 61.10 10.79 130.05 2 0 7.33 -999 ? O1 SO4 A 709 >VAL^A 206 58.13 8.57 128.41 57.81 9.50 126.45 57.97 9.03 127.43 3 0 10.40 -999 ? O1 SO4 A 709 >TRP^A 207 57.81 2.91 131.29 57.75 6.32 133.26 57.78 4.61 132.27 3 0 12.77 -999 ? O1 SO4 A 709 >ALA^A 208 58.70 3.43 124.91 59.69 4.28 124.11 59.19 3.86 124.51 2 0 10.88 -999 ? O2 SO4 A 709 >TYR^A 209 55.97 -0.17 123.39 53.48 0.92 122.73 54.72 0.37 123.06 3 0 17.26 -999 ? O2 SO4 A 709 >ARG^A 210 62.07 -3.11 118.64 62.17 -5.26 120.84 62.12 -4.18 119.74 2 0 17.29 -999 ? O2 SO4 A 709 >LYS.A 211 55.71 -0.43 117.57 55.64 4.79 113.90 55.67 2.18 115.74 2 0 18.37 -999 ? O2 SO4 A 709 >ASP.A 212 56.89 -4.72 115.69 58.77 -5.04 116.62 57.83 -4.88 116.16 2 0 20.17 -999 ? O2 SO4 A 709 >ASN.A 213 57.72 -6.06 120.46 57.79 -7.41 122.11 57.76 -6.74 121.28 2 0 20.88 -999 ? O2 SO4 A 709 >PRO.A 214 52.45 -3.76 120.49 54.07 -4.22 121.93 53.26 -3.99 121.21 3 0 20.32 -999 ? O1 SO4 B 702 >PRO.A 215 53.38 -2.39 126.59 53.76 -4.33 125.58 53.57 -3.36 126.08 3 0 16.51 -999 ? O1 SO4 B 702 >PRO~A 216 53.23 -7.69 129.29 51.98 -6.76 127.71 52.61 -7.23 128.50 3 0 17.10 -999 ? O1 SO4 B 702 >ALA~A 217 48.21 -5.91 129.59 46.83 -6.54 129.42 47.52 -6.22 129.50 2 0 14.48 -999 ? O1 SO4 B 702 >ALA~A 218 49.33 -7.22 132.97 49.95 -8.59 133.20 49.64 -7.91 133.09 2 0 15.37 -999 ? O1 SO4 B 702 >LEU~A 219 53.47 -4.93 131.87 55.44 -4.18 132.33 54.46 -4.56 132.10 3 0 14.52 -999 ? O1 SO4 B 702 >LEU~A 220 49.31 -1.72 130.90 50.04 -0.81 129.09 49.67 -1.27 130.00 3 0 10.88 -999 ? O1 SO4 B 702 >GLN~A 221 45.69 -3.50 136.16 44.23 -5.06 136.31 44.96 -4.28 136.24 2 0 10.65 -999 ? O1 SO4 B 702 >ALA~A 222 50.60 -3.51 137.30 51.65 -4.57 137.02 51.12 -4.04 137.16 2 0 11.85 -999 ? O1 SO4 B 702 >MET?A 223 52.15 -0.12 136.50 54.61 0.13 133.00 53.38 0.01 134.75 2 0 11.53 -999 ? O1 SO4 B 702 >ARG~A 224 47.16 1.86 133.46 46.84 1.52 130.42 47.00 1.69 131.94 2 0 8.13 -999 ? O1 SO4 B 702 >GLU~A 225 47.00 -1.71 139.88 46.91 -3.81 139.84 46.96 -2.76 139.86 2 0 9.74 -999 ? O1 SO4 B 702 >ALA~A 226 52.04 1.05 141.51 53.34 0.64 140.84 52.69 0.84 141.18 2 0 9.94 -999 ? O1 SO4 B 702 >ARG~A 227 50.94 7.20 137.60 49.64 6.83 134.85 50.29 7.01 136.23 2 0 5.13 -999 ? O1 SO4 B 702 >ARG~A 228 44.94 3.72 141.24 44.45 1.78 138.93 44.69 2.75 140.08 2 0 -4.12 -999 ? O1 SO4 B 702s >ARG~A 229 50.85 -0.14 146.44 50.85 -1.75 143.83 50.85 -0.95 145.13 2 0 11.13 -999 ? O1 SO4 B 702 >GLY~A 230 53.17 6.05 144.97 52.35 6.20 145.04 52.76 6.12 145.00 1 0 10.46 -999 ? O2 SO4 B 702 >ILE~A 231 50.01 9.33 143.28 49.58 10.10 142.16 49.79 9.71 142.72 3 0 7.10 -999 ? O2 SO4 B 702 >GLY~A 232 48.86 7.82 147.43 49.66 7.93 147.45 49.26 7.88 147.44 1 0 9.37 -999 ? O2 SO4 B 702 >HIS~A 233 50.84 5.56 150.49 49.06 4.44 150.47 49.95 5.00 150.48 3 0 12.60 -999 ? O2 SO4 B 702 >LEU~A 234 53.92 11.84 148.11 53.81 12.34 146.01 53.86 12.09 147.06 3 0 11.31 -999 ? O2 SO4 A 701 >ALA~A 235 55.53 10.90 152.27 54.68 11.10 153.52 55.10 11.00 152.89 2 0 11.45 -999 ? O4 SO4 A 701 >GLU~A 236 55.16 5.75 153.54 53.54 4.43 153.33 54.35 5.09 153.44 2 0 16.90 -999 ? O2 SO4 B 702 >VAL~A 237 58.23 7.46 148.80 57.50 7.25 146.76 57.86 7.36 147.78 3 0 15.18 -999 ? O4 SO4 A 701 >SER~A 238 59.97 10.74 149.62 58.36 12.41 148.96 59.17 11.58 149.29 2 0 10.04 -999 ? O4 SO4 A 701 >GLN~A 239 61.65 8.48 155.21 62.94 9.95 156.09 62.30 9.22 155.65 2 0 14.14 -999 ? O4 SO4 A 701 >ARG~A 240 61.12 3.61 150.28 61.86 2.09 147.72 61.49 2.85 149.00 2 0 19.75 -999 ? O1 SO4 B 702 >HIS~A 241 63.79 7.69 146.60 63.42 5.90 145.57 63.60 6.79 146.09 3 0 17.39 -999 ? O4 SO4 A 701 >ALA~A 242 65.57 11.74 150.60 64.57 12.49 151.44 65.07 12.11 151.02 2 0 12.03 -999 ? O4 SO4 A 701 >GLU~A 243 67.89 8.19 155.04 69.53 6.86 154.82 68.71 7.52 154.93 2 0 19.80 -999 ? O4 SO4 A 701 >LYS~A 244 69.83 8.08 150.30 67.74 3.58 146.27 68.79 5.83 148.29 2 0 19.64 -999 ? O1 SO4 A 709 >LEU.A 245 68.88 12.05 147.84 68.21 11.57 145.84 68.54 11.81 146.84 3 0 15.92 -999 ? O4 SO4 A 701 >GLY.A 246 71.08 13.32 151.71 70.46 13.51 151.19 70.77 13.41 151.45 1 0 16.33 -999 ? O4 SO4 A 701 >LEU.A 247 67.71 15.90 149.95 68.58 16.79 148.20 68.15 16.34 149.08 3 0 12.51 -999 ? O4 SO4 A 701 >PRO~A 248 66.43 18.96 153.71 65.89 16.88 153.15 66.16 17.92 153.43 3 0 9.98 -999 ? O4 SO4 A 701 >GLU~A 249 60.23 13.20 153.93 58.38 14.08 153.32 59.31 13.64 153.62 2 0 8.27 -999 ? O4 SO4 A 701 >ARG~A 250 60.74 21.27 154.32 59.92 24.18 153.83 60.33 22.72 154.08 2 0 -4.01 -999 ? O1 SO4 A 701s >VAL~A 251 62.49 18.82 149.43 64.53 19.55 149.12 63.51 19.18 149.27 3 0 7.21 -999 ? O4 SO4 A 701 >VAL~A 252 61.94 15.43 147.85 62.97 13.52 147.83 62.46 14.47 147.84 3 0 9.89 -999 ? O4 SO4 A 701 >GLN~A 253 56.06 15.27 149.96 55.05 15.60 151.82 55.56 15.43 150.89 2 0 6.85 -999 ? O4 SO4 A 701 >HIS~A 254 57.66 21.26 146.67 56.82 23.01 145.88 57.24 22.13 146.27 3 0 -3.83 -999 ? O3 SO4 A 701s >TYR~A 255 62.08 16.44 143.15 63.37 15.32 140.93 62.73 15.88 142.04 3 0 12.06 -999 ? O3 SO4 A 701 >LEU~A 256 57.78 13.31 144.33 59.30 11.76 144.32 58.54 12.53 144.32 3 0 12.00 -999 ? O4 SO4 A 701 >TRP~A 257 52.90 19.38 144.66 49.46 17.47 144.84 51.18 18.43 144.75 3 0 8.19 -999 ? O2 SO4 A 701 >ASN~A 258 56.89 19.49 141.30 56.96 21.10 139.93 56.93 20.30 140.61 2 0 10.19 -999 ? O3 SO4 A 701 >PHE.A 259 58.13 14.91 138.52 60.87 15.46 138.50 59.50 15.19 138.51 3 0 14.20 -999 ? O3 SO4 A 701 >ARG.A 260 52.30 18.79 134.43 49.37 18.39 133.71 50.84 18.59 134.07 2 0 12.11 -999 ? O3 SO4 B 702 >TYR.A 261 54.05 10.86 137.45 56.13 11.29 139.27 55.09 11.08 138.36 3 0 10.99 -999 ? O3 SO4 B 702 >HIS.A 262 48.23 10.50 134.87 48.11 9.74 136.82 48.17 10.12 135.85 3 0 -4.41 -999 ? O3 SO4 B 702s >LEU.A 263 51.60 11.28 128.82 52.85 11.45 127.05 52.22 11.37 127.93 3 0 12.47 -999 ? O3 SO4 B 702 >GLU~A 264 46.81 14.18 131.70 46.22 15.18 133.47 46.51 14.68 132.58 2 0 8.42 -999 ? O3 SO4 B 702 >ALA~A 265 47.12 16.91 126.61 45.76 17.53 126.32 46.44 17.22 126.46 2 0 14.64 -999 ? O3 SO4 B 702 >PRO~A 266 47.35 20.07 129.62 48.67 19.21 128.05 48.01 19.64 128.83 3 0 14.88 -999 ? O3 SO4 B 702 >ASP~A 267 52.20 16.12 129.22 51.49 16.51 131.18 51.84 16.31 130.20 2 0 12.60 -999 ? O3 SO4 B 702 >ARG~A 268 50.15 12.87 124.72 48.06 10.67 124.22 49.10 11.77 124.47 2 0 13.70 -999 ? O3 SO4 B 702 >LEU~A 269 50.52 20.80 124.16 50.20 22.70 123.13 50.36 21.75 123.64 3 0 20.27 -999 ? O3 SO4 B 702 >GLY~A 270 54.77 20.53 125.27 54.57 19.87 124.79 54.67 20.20 125.03 1 0 17.07 -999 ? O1 SO4 A 709 >LEU~A 271 55.84 15.92 124.19 57.03 14.13 123.90 56.43 15.02 124.04 3 0 13.27 -999 ? O1 SO4 A 709 >ARG~A 272 51.99 17.24 118.60 51.06 14.60 119.87 51.53 15.92 119.24 2 0 19.26 -999 ? O2 SO4 A 709 >GLU~A 273 54.62 23.35 121.80 54.41 24.98 123.15 54.52 24.16 122.48 2 0 20.25 -999 ? O3 SO4 A 709 >PHE~A 274 61.54 19.32 123.07 64.12 18.26 123.02 62.83 18.79 123.04 3 0 10.21 -999 ? O3 SO4 A 709 >ALA~A 275 59.91 17.88 119.11 58.87 16.78 118.94 59.39 17.33 119.03 2 0 13.80 -999 ? O2 SO4 A 709 >ASP~A 276 58.07 21.19 116.10 56.42 19.98 115.59 57.24 20.59 115.85 2 0 18.84 -999 ? O2 SO4 A 709 >LEU~A 277 61.93 23.60 118.81 61.06 25.55 118.87 61.49 24.57 118.84 3 0 16.84 -999 ? O3 SO4 A 709 >ALA~A 278 64.80 20.14 118.25 64.93 19.62 119.68 64.87 19.88 118.96 2 0 11.30 -999 ? O3 SO4 A 709 >VAL~A 279 64.11 17.44 115.69 64.36 15.49 116.59 64.23 16.46 116.14 3 0 12.35 -999 ? O2 SO4 A 709 >PRO.A 280 63.82 20.96 113.12 62.94 18.92 113.19 63.38 19.94 113.15 3 0 16.81 -999 ? O3 SO4 A 709 >GLY.A 281 60.99 16.40 110.38 61.16 16.30 111.18 61.07 16.35 110.78 1 0 18.27 -999 ? O2 SO4 A 709 >HIS.A 282 59.43 14.84 114.99 57.74 16.02 115.36 58.58 15.43 115.17 3 0 15.60 -999 ? O2 SO4 A 709 >ALA.A 283 58.53 10.85 112.36 58.85 9.39 112.56 58.69 10.12 112.46 2 0 16.42 -999 ? O2 SO4 A 709 >GLU.A 284 52.50 10.97 113.83 50.82 10.22 112.83 51.66 10.60 113.33 2 0 22.08 -999 ? O2 SO4 A 709 >LEU.A 285 54.78 12.01 118.53 56.64 13.05 118.88 55.71 12.53 118.70 3 0 15.05 -999 ? O2 SO4 A 709 >THR.A 286 52.31 7.93 118.21 52.82 6.64 116.56 52.57 7.28 117.38 2 0 18.69 -999 ? O2 SO4 A 709 >PHE.A 287 51.06 8.73 122.29 52.39 11.19 122.26 51.72 9.96 122.28 3 0 16.63 -999 ? O3 SO4 B 702 >PRO.B 16 43.08 36.82 169.81 41.70 37.48 168.19 42.39 37.15 169.00 3 0 25.72 -999 ? O1 SO4 A 701 >TYR^B 17 44.59 36.65 162.21 44.93 37.60 159.60 44.76 37.13 160.91 3 0 19.64 -999 ? O1 SO4 A 701 >ARG^B 18 37.61 37.58 164.51 38.16 40.53 163.90 37.89 39.05 164.20 2 0 19.46 -999 ? O1 SO4 B 717 >ALA^B 19 39.77 32.63 159.82 40.86 31.56 159.76 40.32 32.10 159.79 2 0 16.90 -999 ? O1 SO4 B 710 >GLY^B 20 36.74 31.65 157.77 37.51 31.42 157.45 37.12 31.54 157.61 1 0 13.21 -999 ? O1 SO4 B 710 >TRP.B 21 39.93 26.80 158.32 41.96 29.68 156.58 40.94 28.24 157.45 3 0 15.76 -999 ? O4 SO4 B 710 >ILE.B 22 34.19 27.24 152.51 32.95 27.76 151.86 33.57 27.50 152.18 3 0 8.70 -999 ? O2 SO4 B 710 >HIS.B 23 36.22 22.62 156.31 37.24 23.54 157.90 36.73 23.08 157.11 3 0 15.79 -999 ? O4 SO4 B 710 >PHE~B 24 35.02 24.17 148.79 33.41 26.42 148.42 34.22 25.29 148.60 3 0 7.69 -999 ? O4 SO4 B 710 >THR~B 25 36.70 18.63 149.13 35.71 16.88 148.36 36.21 17.75 148.74 2 0 15.49 -999 ? O4 SO4 B 710 >ASN~B 26 39.34 20.80 145.65 38.09 22.52 145.67 38.72 21.66 145.66 2 0 10.54 -999 ? O4 SO4 B 710 >VAL~B 27 41.08 21.91 149.98 39.89 23.72 150.18 40.49 22.81 150.08 3 0 12.96 -999 ? O4 SO4 B 710 >ALA~B 28 41.00 18.93 152.36 40.32 17.59 152.08 40.66 18.26 152.22 2 0 16.12 -999 ? O2 SO4 A 701 >PRO~B 29 44.10 17.47 149.67 44.01 18.34 151.72 44.06 17.90 150.70 3 0 12.43 -999 ? O2 SO4 A 701 >ILE~B 30 45.20 22.96 152.37 45.78 24.04 151.58 45.49 23.50 151.98 3 0 10.14 -999 ? O2 SO4 A 701 >LEU~B 31 41.42 22.82 155.73 41.19 24.89 155.14 41.31 23.86 155.43 3 0 15.12 -999 ? O2 SO4 A 701 >ASP~B 32 42.35 17.33 156.40 40.53 16.74 155.48 41.44 17.04 155.94 2 0 16.97 -999 ? O2 SO4 A 701 >SER.B 33 45.32 18.41 159.43 47.46 18.41 158.31 46.39 18.41 158.87 2 0 12.24 -999 ? O2 SO4 A 701 >LEU.B 34 44.80 23.23 159.35 45.38 25.32 159.32 45.09 24.28 159.34 3 0 13.72 -999 ? O1 SO4 A 701 >GLU.B 35 47.47 22.59 165.95 49.04 21.65 167.02 48.25 22.12 166.48 2 0 17.22 -999 ? O1 SO4 A 701 >LEU.B 36 44.28 27.24 164.63 42.79 27.67 163.11 43.53 27.45 163.87 3 0 18.03 -999 ? O1 SO4 A 701 >PRO.B 37 49.10 29.07 164.02 47.89 28.28 165.71 48.50 28.67 164.87 3 0 15.97 -999 ? O1 SO4 A 701 >PRO.B 38 49.45 28.74 170.39 47.96 29.73 169.06 48.71 29.23 169.73 3 0 20.21 -999 ? O1 SO4 A 701 >GLY.B 39 45.82 33.36 169.07 45.59 32.74 168.61 45.70 33.05 168.84 1 0 22.27 -999 ? O1 SO4 A 701 >VAL^B 40 43.84 32.34 165.97 45.00 31.36 164.37 44.42 31.85 165.17 3 0 19.57 -999 ? O1 SO4 A 701 >THR^B 41 40.42 30.73 165.61 39.38 31.97 167.03 39.90 31.35 166.32 2 0 22.75 -999 ? O1 SO4 B 710 >ALA^B 42 38.32 29.46 162.73 39.08 28.39 161.95 38.70 28.93 162.34 2 0 18.53 -999 ? O1 SO4 B 710 >ILE^B 43 33.83 30.65 162.08 33.74 32.07 162.42 33.78 31.36 162.25 3 0 16.83 -999 ? O1 SO4 B 710 >THR.B 44 32.78 28.36 158.59 32.23 26.33 158.10 32.51 27.35 158.35 2 0 14.14 -999 ? O2 SO4 B 710 >GLY.B 45 29.58 28.98 156.65 30.19 28.72 156.10 29.88 28.85 156.37 1 0 11.94 -999 ? O2 SO4 B 710 >VAL~B 46 28.36 29.53 153.10 26.23 29.98 153.19 27.29 29.75 153.14 3 0 8.92 -999 ? O2 SO4 B 710 >PRO~B 47 30.42 29.51 149.24 30.06 30.95 150.90 30.24 30.23 150.07 3 0 5.22 -999 ? O2 SO4 B 710 >THR~B 48 28.26 34.53 150.38 26.35 35.06 149.51 27.31 34.80 149.95 2 0 6.84 -999 ? O1 SO4 B 710 >GLN~B 49 27.81 34.11 156.60 26.96 36.00 157.11 27.38 35.06 156.85 2 0 12.25 -999 ? O4 SO4 B 717 >MET?B 50 32.15 34.04 154.37 33.14 32.00 156.88 32.65 33.02 155.62 2 0 11.38 -999 ? O1 SO4 B 710 >ASN~B 51 32.71 36.58 150.23 33.35 34.92 149.08 33.03 35.75 149.65 2 0 -4.15 -999 ? O1 SO4 B 710s >ALA~B 52 31.13 39.33 153.25 29.63 39.29 153.50 30.38 39.31 153.37 2 0 7.61 -999 ? O4 SO4 B 717 >ALA~B 53 32.59 38.56 156.68 32.57 37.20 157.36 32.58 37.88 157.02 2 0 12.17 -999 ? O1 SO4 B 717 >LEU~B 54 36.69 38.11 154.08 38.80 37.87 153.74 37.74 37.99 153.91 3 0 10.61 -999 ? O1 SO4 B 717 >LEU~B 55 34.36 42.30 152.30 34.99 42.16 150.24 34.68 42.23 151.27 3 0 6.64 -999 ? O2 SO4 B 717 >SER~B 56 33.45 43.59 156.51 31.88 41.94 157.37 32.67 42.76 156.94 2 0 11.56 -999 ? O2 SO4 B 717 >GLY~B 57 35.92 42.47 159.16 35.32 41.99 159.10 35.62 42.23 159.13 1 0 14.25 -999 ? O2 SO4 B 717 >GLU.B 58 31.70 40.07 160.12 31.68 41.64 161.53 31.69 40.86 160.82 2 0 15.71 -999 ? O2 SO4 B 717 >VAL.B 59 36.91 37.44 159.59 36.54 35.44 158.81 36.72 36.44 159.20 3 0 14.79 -999 ? O1 SO4 B 710 >ASP.B 60 41.51 38.34 159.93 40.68 39.39 161.55 41.10 38.87 160.74 2 0 18.41 -999 ? O1 SO4 B 717 >ILE^B 61 42.76 34.87 156.65 43.75 33.82 156.59 43.26 34.34 156.62 3 0 15.96 -999 ? O1 SO4 B 710 >ALA^B 62 39.41 32.97 154.19 37.98 33.47 154.16 38.70 33.22 154.17 2 0 10.57 -999 ? O1 SO4 B 710 >ASN^B 63 39.81 29.20 151.21 38.11 28.19 152.05 38.96 28.69 151.63 2 0 9.92 -999 ? O4 SO4 B 710 >VAL^B 64 37.65 32.55 148.45 37.98 34.57 149.23 37.82 33.56 148.84 3 0 6.90 -999 ? O1 SO4 B 710 >SER^B 65 37.04 32.19 144.69 35.13 33.49 143.87 36.09 32.84 144.28 2 0 -3.06 -999 ? O4 SO4 B 710s >ALA~B 66 39.26 33.81 142.09 39.74 33.14 140.80 39.50 33.48 141.45 2 0 7.96 -999 ? O4 SO4 B 710 >VAL~B 67 36.40 36.04 140.96 34.28 35.86 140.40 35.34 35.95 140.68 3 0 5.81 -999 ? O3 SO4 B 710 >GLU~B 68 35.26 36.78 147.07 33.67 38.19 147.07 34.46 37.48 147.07 2 0 -3.29 -999 ? O1 SO4 B 717s >PHE~B 69 41.87 37.71 144.88 44.41 38.87 144.66 43.14 38.29 144.77 3 0 11.81 -999 ? O1 SO4 B 717 >ILE~B 70 39.35 39.14 140.27 39.68 38.61 139.07 39.51 38.88 139.67 3 0 10.05 -999 ? O1 SO4 B 717 >ARG~B 71 32.99 40.69 141.33 32.05 40.17 138.45 32.52 40.43 139.89 2 0 5.92 -999 ? O3 SO4 B 717 >HIS.B 72 35.91 42.79 146.67 33.82 42.74 146.54 34.86 42.77 146.60 3 0 -4.12 -999 ? O2 SO4 B 717s >ALA.B 73 41.76 43.31 144.64 42.34 43.06 143.25 42.05 43.18 143.95 2 0 11.44 -999 ? O1 SO4 B 717 >ASP.B 74 41.14 48.03 145.43 39.05 47.78 145.48 40.10 47.91 145.46 2 0 8.76 -999 ? O4 SO4 C 711 >THR.B 75 41.07 46.04 149.64 38.93 46.34 149.84 40.00 46.19 149.74 2 0 9.84 -999 ? O2 SO4 B 717 >LEU^B 76 41.07 41.33 149.11 39.28 40.80 150.17 40.18 41.07 149.64 3 0 9.59 -999 ? O1 SO4 B 717 >ALA^B 77 45.46 40.65 148.86 46.66 41.25 149.60 46.06 40.95 149.23 2 0 15.69 -999 ? O1 SO4 B 717 >ALA^B 78 46.14 36.92 148.54 45.67 36.26 147.25 45.91 36.59 147.89 2 0 14.00 -999 ? O4 SO4 B 710 >LEU.B 79 48.38 33.34 150.95 48.17 33.25 153.09 48.28 33.30 152.02 3 0 12.17 -999 ? O1 SO4 A 701 >PRO.B 80 52.94 34.78 149.36 51.09 34.36 148.21 52.01 34.57 148.78 3 0 11.56 -999 ? O1 SO4 A 701 >ASP.B 81 53.21 29.96 148.57 52.92 30.04 150.65 53.06 30.00 149.61 2 0 6.82 -999 ? O1 SO4 A 701 >PHE.B 82 48.56 28.67 150.64 49.90 27.42 152.76 49.24 28.04 151.70 3 0 8.17 -999 ? O1 SO4 A 701 >SER.B 83 45.80 28.33 145.57 47.25 27.61 143.79 46.53 27.97 144.68 2 0 11.42 -999 ? O2 SO4 A 701 >VAL^B 84 43.22 25.96 144.17 41.48 25.34 145.26 42.35 25.65 144.72 3 0 11.23 -999 ? O4 SO4 B 710 >ALA^B 85 44.09 25.66 140.49 45.19 26.66 140.10 44.64 26.16 140.30 2 0 13.98 -999 ? O4 SO4 B 710 >VAL^B 86 44.49 23.05 137.77 42.42 22.42 137.83 43.45 22.73 137.80 3 0 15.01 -999 ? O3 SO4 B 702 >LEU.B 87 47.61 22.38 134.24 48.68 23.13 132.49 48.15 22.75 133.37 3 0 15.84 -999 ? O3 SO4 B 702 >GLY.B 88 43.66 20.84 132.09 43.39 21.27 132.80 43.53 21.06 132.45 1 0 14.06 -999 ? O3 SO4 B 702 >PRO.B 89 41.62 17.18 133.15 41.14 19.35 133.22 41.38 18.27 133.18 3 0 11.70 -999 ? O3 SO4 B 702 >VAL.B 90 39.19 19.99 137.05 37.96 21.64 137.78 38.57 20.82 137.42 3 0 14.03 -999 ? O4 SO4 B 710 >TYR.B 91 38.08 15.64 136.89 40.21 14.55 135.43 39.14 15.09 136.16 3 0 9.22 -999 ? O3 SO4 B 702 >SER.B 92 34.19 19.58 139.46 35.82 20.49 141.06 35.00 20.03 140.26 2 0 11.94 -999 ? O4 SO4 B 710 >VAL^B 93 33.10 22.47 137.17 34.05 24.43 137.33 33.57 23.45 137.25 3 0 10.81 -999 ? O4 SO4 B 710 >ASN^B 94 30.90 19.31 134.61 32.62 18.43 135.49 31.76 18.87 135.05 2 0 15.84 -999 ? O4 SO4 B 710 >LEU^B 95 28.87 22.85 130.77 27.41 23.89 129.57 28.14 23.37 130.17 3 0 16.56 -999 ? O3 SO4 B 710 >PHE^B 96 26.29 17.58 133.34 27.84 16.63 135.47 27.06 17.10 134.41 3 0 18.01 -999 ? O2 SO4 B 710 >HIS^B 97 26.42 19.87 126.45 28.41 19.63 125.82 27.42 19.75 126.14 3 0 22.01 -999 ? O3 SO4 B 710 >THR.B 98 22.52 16.88 125.21 20.47 17.13 125.85 21.50 17.00 125.53 2 0 25.81 -999 ? O2 SO4 B 710 >CYH.B 99 22.97 18.82 121.96 22.24 21.42 122.49 22.60 20.12 122.23 2 0 25.44 -999 ? O3 SO4 B 710 >PRO~B 100 25.78 19.97 118.74 25.74 19.85 120.96 25.76 19.91 119.85 3 0 26.67 -999 ? O4 SO4 F 706 >LEU~B 101 29.11 23.69 122.88 30.09 23.16 124.72 29.60 23.43 123.80 3 0 21.80 -999 ? O3 SO4 B 710 >PRO~B 102 28.86 24.64 118.55 27.21 25.12 119.97 28.04 24.88 119.26 3 0 25.59 -999 ? O3 SO4 B 710 >GLU~B 103 22.95 23.00 117.80 22.25 21.09 117.25 22.60 22.04 117.53 2 0 24.98 -999 ? O4 SO4 F 706 >LEU~B 104 23.93 25.95 124.37 25.08 24.27 125.10 24.51 25.11 124.73 3 0 21.26 -999 ? O3 SO4 B 710 >ARG.B 105 18.79 28.16 120.64 17.24 29.96 118.68 18.02 29.06 119.66 2 0 28.48 -999 ? O3 SO4 B 710 >ARG^B 106 15.03 27.08 127.37 14.26 27.01 130.36 14.65 27.05 128.87 2 0 22.11 -999 ? O3 SO4 B 710 >VAL^B 107 21.38 26.64 130.31 23.53 26.65 129.95 22.45 26.65 130.13 3 0 17.03 -999 ? O3 SO4 B 710 >ALA^B 108 20.42 25.86 133.90 19.68 24.58 134.30 20.05 25.22 134.10 2 0 16.61 -999 ? O2 SO4 B 710 >LEU^B 109 22.73 28.70 136.94 23.91 29.85 135.54 23.32 29.28 136.24 3 0 11.19 -999 ? O3 SO4 B 710 >THR.B 110 22.27 24.85 139.78 23.61 23.48 140.78 22.94 24.17 140.28 2 0 11.22 -999 ? O2 SO4 B 710 >SER.B 111 23.27 27.33 142.49 25.39 26.33 143.06 24.33 26.83 142.77 2 0 7.37 -999 ? O2 SO4 B 710 >GLN.B 112 24.47 30.88 145.87 22.85 29.65 146.53 23.66 30.26 146.20 2 0 7.99 -999 ? O2 SO4 B 710 >SER~B 113 28.22 30.52 141.98 30.03 29.05 141.35 29.13 29.78 141.67 2 0 -4.27 -999 ? O2 SO4 B 710s >ALA~B 114 29.78 33.69 140.63 30.14 34.91 141.47 29.96 34.30 141.05 2 0 -2.90 -999 ? O3 SO4 B 710s >MET?B 115 32.94 31.73 139.91 36.47 31.31 139.97 34.71 31.52 139.94 2 0 -5.72 -999 ? O4 SO4 B 710s >SER~B 116 31.50 29.05 137.64 29.47 28.30 138.77 30.48 28.67 138.20 2 0 6.74 -999 ? O3 SO4 B 710 >VAL~B 117 29.14 31.36 135.70 27.59 32.18 137.02 28.37 31.77 136.36 3 0 7.61 -999 ? O3 SO4 B 710 >ALA~B 118 31.89 33.95 135.30 32.74 34.53 136.43 32.31 34.24 135.86 2 0 7.28 -999 ? O3 SO4 B 710 >LEU~B 119 34.77 30.15 134.33 36.40 28.99 133.49 35.59 29.57 133.91 3 0 10.96 -999 ? O3 SO4 B 710 >LEU~B 120 29.83 29.52 132.10 28.40 28.30 130.99 29.11 28.91 131.55 3 0 12.64 -999 ? O3 SO4 B 710 >GLU~B 121 28.54 34.71 131.77 28.06 36.53 132.79 28.30 35.62 132.28 2 0 11.56 -999 ? O3 SO4 B 710 >VAL~B 122 33.95 34.10 129.34 35.83 34.64 130.33 34.89 34.37 129.83 3 0 14.10 -999 ? O3 SO4 B 710 >LEU~B 123 33.91 29.45 127.99 35.54 28.46 129.02 34.73 28.96 128.51 3 0 15.78 -999 ? O3 SO4 B 710 >LEU~B 124 29.28 31.60 126.33 27.88 30.06 126.95 28.58 30.83 126.64 3 0 17.04 -999 ? O3 SO4 B 710 >ARG~B 125 31.19 37.91 127.56 28.50 38.06 129.08 29.84 37.98 128.32 2 0 15.32 -999 ? O3 SO4 B 717 >GLN~B 126 36.87 32.54 123.23 38.05 34.09 122.42 37.46 33.31 122.82 2 0 22.07 -999 ? O3 SO4 B 710 >LYS~B 127 32.99 31.33 121.10 34.72 26.16 122.11 33.86 28.75 121.61 2 0 22.58 -999 ? O3 SO4 B 710 >GLY~B 128 30.39 33.88 119.99 30.22 33.31 120.53 30.30 33.59 120.26 1 0 23.39 -999 ? O3 SO4 B 710 >LEU.B 129 27.77 30.45 122.12 28.35 28.87 120.79 28.06 29.66 121.45 3 0 22.35 -999 ? O3 SO4 B 710 >SER.B 130 24.98 33.33 123.93 23.87 34.78 122.33 24.43 34.05 123.13 2 0 22.32 -999 ? O3 SO4 B 710 >PRO.B 131 24.34 29.53 125.98 23.10 31.13 125.06 23.72 30.33 125.52 3 0 19.49 -999 ? O3 SO4 B 710 >VAL^B 132 20.07 32.06 127.95 18.05 32.89 127.86 19.06 32.48 127.91 3 0 19.61 -999 ? O3 SO4 B 710 >LEU^B 133 22.43 31.84 132.05 24.28 31.60 130.96 23.36 31.72 131.51 3 0 14.23 -999 ? O3 SO4 B 710 >GLU^B 134 16.59 30.97 132.61 14.75 30.23 131.90 15.67 30.60 132.25 2 0 20.18 -999 ? O3 SO4 B 710 >ARG^B 135 20.94 30.94 139.76 20.19 29.58 142.40 20.56 30.26 141.08 2 0 10.77 -999 ? O2 SO4 B 710 >ALA.B 136 16.87 26.42 138.28 16.78 25.67 136.96 16.82 26.05 137.62 2 0 16.85 -999 ? O2 SO4 B 710 >GLU.B 137 16.14 23.45 143.41 18.00 24.35 143.91 17.07 23.90 143.66 2 0 14.34 -999 ? O2 SO4 B 710 >GLY.B 138 17.70 20.13 140.50 18.36 20.58 140.53 18.03 20.35 140.52 1 0 17.56 -999 ? O2 SO4 B 710 >THR~B 139 20.42 17.82 139.27 19.85 15.89 139.98 20.13 16.85 139.62 2 0 19.37 -999 ? O2 SO4 B 710 >ALA~B 140 21.93 17.59 135.81 23.35 17.15 135.50 22.64 17.37 135.65 2 0 18.45 -999 ? O2 SO4 B 710 >GLU~B 141 19.73 11.94 134.73 21.57 11.05 134.12 20.65 11.50 134.42 2 0 22.29 -999 ? O4 SO4 B 702 >SER~B 142 16.59 15.99 136.02 16.85 17.33 138.03 16.72 16.66 137.02 2 0 20.72 -999 ? O2 SO4 B 710 >LEU~B 143 18.12 20.55 135.24 17.62 22.08 136.67 17.87 21.31 135.95 3 0 18.45 -999 ? O2 SO4 B 710 >LEU~B 144 19.59 17.35 131.20 21.39 18.11 130.28 20.49 17.73 130.74 3 0 22.05 -999 ? O2 SO4 B 710 >ALA~B 145 15.04 16.30 131.22 14.83 15.03 132.04 14.93 15.67 131.63 2 0 26.01 -999 ? O2 SO4 B 710 >ALA.B 146 12.91 19.39 132.01 12.84 19.85 133.46 12.88 19.62 132.73 2 0 23.98 -999 ? O2 SO4 B 710 >GLY.B 147 13.65 21.46 128.92 14.22 21.34 129.42 13.94 21.40 129.17 1 0 25.26 -999 ? O2 SO4 B 710 >TYR.B 148 17.24 23.68 131.50 16.12 25.79 132.97 16.68 24.74 132.24 3 0 19.90 -999 ? O2 SO4 B 710 >ASP.B 149 20.48 23.13 125.63 18.89 23.79 124.42 19.69 23.46 125.02 2 0 24.33 -999 ? O3 SO4 B 710 >GLY^B 150 22.73 22.33 129.30 22.04 22.64 129.59 22.38 22.48 129.44 1 0 19.52 -999 ? O3 SO4 B 710 >VAL^B 151 23.20 22.38 133.04 21.76 21.26 134.24 22.48 21.82 133.64 3 0 16.80 -999 ? O2 SO4 B 710 >LEU^B 152 26.45 25.41 134.78 28.46 26.17 134.98 27.46 25.79 134.88 3 0 11.68 -999 ? O3 SO4 B 710 >ARG^B 153 24.52 19.50 138.62 23.33 19.44 141.46 23.92 19.47 140.04 2 0 14.28 -999 ? O2 SO4 B 710 >ILE^B 154 30.30 24.13 140.94 29.83 25.47 141.23 30.07 24.80 141.08 3 0 7.56 -999 ? O2 SO4 B 710 >GLY~B 155 31.71 20.86 143.39 31.44 20.48 142.80 31.58 20.67 143.10 1 0 10.60 -999 ? O2 SO4 B 710 >ASP~B 156 30.54 17.22 146.32 32.22 17.59 147.57 31.38 17.40 146.95 2 0 14.04 -999 ? O2 SO4 B 710 >ASP~B 157 26.42 18.12 142.90 25.38 18.23 144.74 25.90 18.18 143.82 2 0 14.02 -999 ? O2 SO4 B 710 >ALA~B 158 29.44 18.00 139.72 30.18 19.31 139.44 29.81 18.66 139.58 2 0 13.18 -999 ? O2 SO4 B 710 >LEU~B 159 33.05 15.39 141.67 35.00 14.43 141.67 34.03 14.91 141.67 3 0 13.36 -999 ? O4 SO4 B 702 >ARG~B 160 28.20 12.04 144.87 26.51 14.55 145.26 27.36 13.29 145.06 2 0 17.20 -999 ? O2 SO4 B 710 >GLU~B 161 25.41 14.84 139.09 24.38 16.66 138.86 24.89 15.75 138.98 2 0 16.98 -999 ? O2 SO4 B 710 >TRP~B 162 33.07 13.76 134.11 35.67 11.64 136.19 34.37 12.70 135.15 3 0 11.17 -999 ? O4 SO4 B 702 >TYR~B 163 32.38 8.22 138.86 33.38 5.63 139.02 32.88 6.93 138.94 3 0 10.33 -999 ? O4 SO4 B 702 >GLY~B 164 27.72 9.00 136.92 28.24 9.27 136.32 27.98 9.14 136.62 1 0 15.62 -999 ? O4 SO4 B 702 >VAL~B 165 27.58 9.88 133.24 26.98 11.66 132.19 27.28 10.77 132.71 3 0 17.12 -999 ? O4 SO4 B 702 >VAL~B 166 31.06 8.57 132.54 32.71 9.78 131.83 31.89 9.17 132.19 3 0 12.71 -999 ? O4 SO4 B 702 >GLY.B 167 32.57 5.52 134.20 31.90 5.56 133.73 32.23 5.54 133.96 1 0 10.96 -999 ? O4 SO4 B 702 >PRO.B 168 31.33 1.29 135.75 31.92 3.42 135.63 31.62 2.35 135.69 3 0 12.12 -999 ? O4 SO4 B 702 >LEU.B 169 36.98 4.14 137.16 38.51 5.40 136.32 37.75 4.77 136.74 3 0 5.49 -999 ? O4 SO4 B 702 >THR.B 170 38.03 -0.18 136.12 36.97 -0.88 134.37 37.50 -0.53 135.25 2 0 9.69 -999 ? O4 SO4 B 702 >PRO.B 171 40.17 -3.27 138.25 40.73 -1.61 136.88 40.45 -2.44 137.56 3 0 8.86 -999 ? O4 SO4 B 702 >GLU.B 172 40.44 -2.27 132.06 39.40 -3.61 133.33 39.92 -2.94 132.70 2 0 11.08 -999 ? O4 SO4 B 702 >ARG.B 173 37.59 2.01 131.89 34.79 0.93 131.29 36.19 1.47 131.59 2 0 11.46 -999 ? O4 SO4 B 702 >THR~B 174 42.77 5.31 134.02 44.56 6.47 133.59 43.66 5.89 133.81 2 0 -3.83 -999 ? O3 SO4 B 702s >MET?B 175 40.64 8.28 135.07 39.34 10.61 138.38 39.99 9.45 136.73 2 0 -5.98 -999 ? O4 SO4 B 702s >THR~B 176 42.58 10.40 132.57 44.63 11.10 132.21 43.60 10.75 132.39 2 0 5.98 -999 ? O3 SO4 B 702 >SER~B 177 41.18 8.01 129.94 43.18 6.65 129.67 42.18 7.33 129.80 2 0 7.75 -999 ? O3 SO4 B 702 >LEU~B 178 36.85 8.67 132.02 36.46 7.29 133.64 36.65 7.98 132.83 3 0 8.09 -999 ? O4 SO4 B 702 >PRO.B 179 33.84 7.43 128.44 35.49 8.92 128.34 34.67 8.18 128.39 3 0 12.48 -999 ? O4 SO4 B 702 >HIS.B 180 35.39 14.11 127.68 37.46 14.24 127.97 36.43 14.17 127.82 3 0 14.02 -999 ? O3 SO4 B 702 >THR^B 181 29.96 11.25 127.05 29.22 12.00 125.15 29.59 11.63 126.10 2 0 19.41 -999 ? O4 SO4 B 702 >GLY^B 182 27.46 8.77 128.46 27.04 9.47 128.18 27.25 9.12 128.32 1 0 18.18 -999 ? O4 SO4 B 702 >ARG.B 183 22.54 6.83 131.38 24.33 8.06 133.55 23.43 7.45 132.46 2 0 19.21 -999 ? O4 SO4 B 702 >GLY.B 184 23.85 10.81 125.25 24.15 10.89 125.99 24.00 10.85 125.62 1 0 23.21 -999 ? O4 SO4 B 702 >ILE^B 185 24.66 13.19 129.34 23.78 13.58 130.47 24.22 13.39 129.90 3 0 21.56 -999 ? O4 SO4 B 702 >THR^B 186 28.28 15.15 127.14 29.19 15.78 125.29 28.74 15.46 126.21 2 0 20.82 -999 ? O4 SO4 B 702 >VAL^B 187 30.24 16.56 130.04 30.27 15.51 131.94 30.26 16.03 130.99 3 0 17.46 -999 ? O4 SO4 B 702 >THR^B 188 32.27 19.62 129.11 32.09 20.94 127.44 32.18 20.28 128.28 2 0 19.95 -999 ? O3 SO4 B 710 >ASP^B 189 36.15 19.54 131.90 37.24 19.99 133.64 36.69 19.76 132.77 2 0 14.73 -999 ? O3 SO4 B 702 >LEU~B 190 34.46 25.20 132.79 32.42 25.75 132.27 33.44 25.47 132.53 3 0 13.32 -999 ? O4 SO4 B 710 >ALA~B 191 38.87 24.02 133.07 39.38 23.27 134.29 39.12 23.64 133.68 2 0 14.60 -999 ? O4 SO4 B 710 >GLN~B 192 39.57 19.88 128.44 41.66 19.56 128.62 40.61 19.72 128.53 2 0 14.88 -999 ? O3 SO4 B 702 >GLU~B 193 35.44 23.95 127.75 35.25 23.47 125.69 35.34 23.71 126.72 2 0 20.45 -999 ? O3 SO4 B 710 >TRP~B 194 42.39 28.35 131.77 41.27 32.06 131.09 41.83 30.20 131.43 3 0 15.83 -999 ? O4 SO4 B 710 >PHE~B 195 44.83 23.21 128.38 47.18 22.41 127.11 46.00 22.81 127.75 3 0 17.80 -999 ? O3 SO4 B 702 >ASP~B 196 40.82 24.02 124.40 40.68 21.96 124.86 40.75 22.99 124.63 2 0 19.20 -999 ? O3 SO4 B 702 >LEU~B 197 40.53 29.13 125.59 39.78 31.12 125.20 40.15 30.13 125.40 3 0 20.28 -999 ? O3 SO4 B 710 >THR~B 198 44.70 29.71 126.63 43.89 30.28 128.54 44.29 30.00 127.59 2 0 19.36 -999 ? O4 SO4 B 710 >GLY~B 199 46.92 26.65 126.99 46.66 27.17 127.62 46.79 26.91 127.30 1 0 21.57 -999 ? O3 SO4 B 702 >HIS.B 200 48.41 29.96 129.88 49.58 31.10 128.58 49.00 30.53 129.23 3 0 22.18 -999 ? O4 SO4 B 710 >PRO.B 201 48.15 27.28 134.95 46.56 26.84 133.47 47.36 27.06 134.21 3 0 18.30 -999 ? O4 SO4 B 710 >PHE^B 202 40.66 28.75 135.47 38.83 30.81 136.01 39.75 29.78 135.74 3 0 11.21 -999 ? O4 SO4 B 710 >THR^B 203 42.97 29.32 139.28 44.49 30.42 140.37 43.73 29.87 139.82 2 0 12.40 -999 ? O4 SO4 B 710 >PHE^B 204 38.63 26.75 139.66 37.90 25.72 137.15 38.27 26.23 138.41 3 0 9.67 -999 ? O4 SO4 B 710 >ALA^B 205 40.45 29.95 144.43 39.72 29.04 145.40 40.08 29.50 144.91 2 0 7.42 -999 ? O4 SO4 B 710 >VAL^B 206 42.94 31.72 146.65 43.02 33.51 145.40 42.98 32.61 146.03 3 0 10.36 -999 ? O4 SO4 B 710 >TRP^B 207 43.43 30.52 152.94 43.41 27.35 150.59 43.42 28.94 151.77 3 0 13.20 -999 ? O4 SO4 B 710 >ALA^B 208 42.71 36.37 150.75 41.71 37.01 149.77 42.21 36.69 150.26 2 0 11.45 -999 ? O1 SO4 B 710 >TYR^B 209 45.47 38.75 153.95 47.94 39.36 152.80 46.71 39.06 153.38 3 0 17.10 -999 ? O1 SO4 B 717 >ARG^B 210 39.39 43.74 156.06 39.49 42.07 158.62 39.44 42.90 157.34 2 0 15.37 -999 ? O1 SO4 B 717 >LYS.B 211 45.66 44.35 153.15 45.37 46.49 147.22 45.51 45.42 150.18 2 0 15.16 -999 ? O2 SO4 B 717 >ASP.B 212 44.34 47.51 156.57 42.50 46.69 157.23 43.42 47.10 156.90 2 0 16.84 -999 ? O2 SO4 B 717 >ASN.B 213 44.10 43.00 158.81 43.89 41.70 160.48 43.99 42.35 159.64 2 0 19.40 -999 ? O1 SO4 B 717 >PRO.B 214 49.46 42.62 156.62 47.84 41.29 157.37 48.65 41.96 157.00 3 0 19.99 -999 ? O1 SO4 A 701 >PRO.B 215 48.53 36.38 156.52 48.13 37.75 158.22 48.33 37.06 157.37 3 0 16.14 -999 ? O1 SO4 A 701 >PRO~B 216 48.56 35.12 162.45 49.84 36.36 161.13 49.20 35.74 161.79 3 0 16.86 -999 ? O1 SO4 A 701 >ALA~B 217 53.52 34.32 160.40 54.96 34.72 160.72 54.24 34.52 160.56 2 0 13.81 -999 ? O1 SO4 A 701 >ALA~B 218 52.61 31.48 162.77 52.26 31.63 164.25 52.44 31.55 163.51 2 0 15.08 -999 ? O1 SO4 A 701 >LEU~B 219 48.23 31.77 160.65 46.27 31.09 159.98 47.25 31.43 160.32 3 0 14.48 -999 ? O1 SO4 A 701 >LEU~B 220 52.00 31.81 156.86 51.02 33.47 155.86 51.51 32.64 156.36 3 0 10.74 -999 ? O1 SO4 A 701 >GLN~B 221 55.88 27.41 159.80 57.13 27.38 161.52 56.50 27.40 160.66 2 0 10.25 -999 ? O1 SO4 A 701 >ALA~B 222 50.91 26.06 160.29 49.91 26.53 161.32 50.41 26.30 160.80 2 0 11.84 -999 ? O1 SO4 A 701 >MET?B 223 49.15 26.05 156.91 46.79 29.53 156.07 47.97 27.79 156.49 2 0 11.84 -999 ? O1 SO4 A 701 >ARG~B 224 54.25 28.26 154.38 54.62 31.23 153.75 54.43 29.75 154.07 2 0 7.43 -999 ? O1 SO4 A 701 >GLU~B 225 54.53 22.88 159.33 54.63 23.63 161.32 54.58 23.26 160.32 2 0 9.78 -999 ? O1 SO4 A 701 >ALA~B 226 49.32 21.04 156.99 48.10 21.89 157.35 48.71 21.47 157.17 2 0 10.31 -999 ? O2 SO4 A 701 >ARG~B 227 50.18 23.16 149.96 51.51 25.91 149.82 50.85 24.53 149.89 2 0 5.00 -999 ? O2 SO4 A 701 >ARG~B 228 56.01 20.77 154.49 56.97 23.22 156.06 56.49 22.00 155.28 2 0 -4.49 -999 ? O1 SO4 A 701s >ARG~B 229 50.67 16.66 159.32 50.45 19.52 160.36 50.56 18.09 159.84 2 0 11.48 -999 ? O4 SO4 A 701 >GLY~B 230 47.90 16.32 153.12 48.70 16.25 152.94 48.30 16.28 153.03 1 0 10.41 -999 ? O2 SO4 A 701 >ILE~B 231 50.98 17.18 149.46 51.49 18.01 148.34 51.24 17.60 148.90 3 0 6.85 -999 ? O2 SO4 A 701 >GLY~B 232 52.16 13.48 151.73 51.35 13.45 151.69 51.76 13.47 151.71 1 0 10.00 -999 ? O4 SO4 A 701 >HIS~B 233 50.17 11.24 154.82 51.91 11.55 155.94 51.04 11.39 155.38 3 0 12.96 -999 ? O4 SO4 A 701 >LEU~B 234 47.19 11.72 148.13 47.51 13.72 147.38 47.35 12.72 147.76 3 0 10.87 -999 ? O2 SO4 B 702 >ALA~B 235 45.42 8.00 150.00 46.28 6.75 150.13 45.85 7.38 150.06 2 0 11.02 -999 ? O2 SO4 B 702 >GLU~B 236 44.91 9.15 156.07 46.43 9.26 157.54 45.67 9.21 156.80 2 0 17.85 -999 ? O4 SO4 A 701 >VAL~B 237 42.86 12.20 152.72 43.63 14.23 152.47 43.25 13.22 152.59 3 0 14.93 -999 ? O2 SO4 B 702 >SER~B 238 41.07 10.50 149.83 42.42 10.88 147.86 41.75 10.69 148.85 2 0 9.81 -999 ? O2 SO4 B 702 >GLN~B 239 39.47 5.28 152.84 39.18 3.95 151.19 39.32 4.62 152.02 2 0 13.30 -999 ? O2 SO4 B 702 >ARG~B 240 39.27 12.57 156.84 39.59 14.90 158.84 39.43 13.74 157.84 2 0 19.74 -999 ? O2 SO4 A 701 >HIS~B 241 37.28 14.26 152.11 37.76 15.79 153.47 37.52 15.03 152.79 3 0 17.37 -999 ? O2 SO4 B 702 >ALA~B 242 35.45 9.28 149.17 36.43 8.21 148.70 35.94 8.75 148.93 2 0 12.47 -999 ? O2 SO4 B 702 >GLU~B 243 34.33 7.65 153.59 35.73 6.63 154.80 35.03 7.14 154.19 2 0 17.80 -999 ? O2 SO4 B 702 >LYS~B 244 31.29 10.52 152.40 33.42 14.76 153.18 32.36 12.64 152.79 2 0 18.68 -999 ? O2 SO4 B 710 >LEU~B 245 32.02 11.89 147.88 32.54 13.97 147.91 32.28 12.93 147.90 3 0 16.19 -999 ? O2 SO4 B 702 >GLY~B 246 29.86 7.78 147.37 30.56 8.19 147.17 30.21 7.98 147.27 1 0 16.63 -999 ? O4 SO4 B 702 >LEU.B 247 33.47 8.99 144.68 32.58 10.31 143.24 33.03 9.65 143.96 3 0 12.52 -999 ? O4 SO4 B 702 >PRO~B 248 35.25 5.27 142.36 35.19 5.60 144.58 35.22 5.43 143.47 3 0 9.93 -999 ? O4 SO4 B 702 >GLU~B 249 40.91 5.83 148.29 42.64 6.25 147.11 41.78 6.04 147.70 2 0 8.05 -999 ? O2 SO4 B 702 >ARG~B 250 40.10 3.40 140.88 41.05 2.85 138.02 40.58 3.12 139.45 2 0 -3.80 -999 ? O4 SO4 B 702s >VAL~B 251 38.54 8.81 141.80 36.53 8.95 140.99 37.53 8.88 141.40 3 0 7.39 -999 ? O4 SO4 B 702 >VAL~B 252 39.06 11.22 144.68 37.95 11.56 146.54 38.50 11.39 145.61 3 0 9.92 -999 ? O2 SO4 B 702 >GLN~B 253 44.94 9.27 145.19 46.02 7.46 145.38 45.48 8.37 145.28 2 0 6.38 -999 ? O2 SO4 B 702 >HIS~B 254 43.56 11.40 138.77 44.54 12.45 137.24 44.05 11.92 138.00 3 0 4.27 -999 ? O3 SO4 B 702 >TYR~B 255 38.89 15.54 142.59 37.54 17.98 142.94 38.22 16.76 142.76 3 0 12.39 -999 ? O3 SO4 B 702 >LEU~B 256 43.22 15.23 145.97 41.68 15.50 147.46 42.45 15.36 146.72 3 0 11.68 -999 ? O2 SO4 B 702 >TRP~B 257 47.95 13.54 140.07 51.50 13.64 141.79 49.73 13.59 140.93 3 0 8.56 -999 ? O3 SO4 B 702 >ASN~B 258 43.96 16.58 139.22 43.83 17.48 137.32 43.90 17.03 138.27 2 0 9.73 -999 ? O3 SO4 B 702 >PHE.B 259 42.90 20.47 142.89 40.17 20.50 142.26 41.53 20.48 142.57 3 0 14.15 -999 ? O3 SO4 B 702 >ARG.B 260 48.56 23.47 138.15 51.49 24.34 138.27 50.03 23.90 138.21 2 0 12.63 -999 ? O2 SO4 A 701 >TYR.B 261 46.98 22.42 146.56 44.86 20.57 146.62 45.92 21.49 146.59 3 0 10.27 -999 ? O2 SO4 A 701 >HIS.B 262 52.85 24.97 146.20 53.03 23.27 147.41 52.94 24.12 146.81 3 0 -4.38 -999 ? O2 SO4 A 701s >LEU.B 263 49.48 30.69 144.12 48.21 32.31 143.48 48.85 31.50 143.80 3 0 12.61 -999 ? O2 SO4 A 701 >GLU~B 264 53.85 27.17 141.69 54.67 25.32 141.07 54.26 26.24 141.38 2 0 9.35 -999 ? O3 SO4 A 701 >ALA~B 265 53.85 31.74 137.99 55.23 31.90 137.35 54.54 31.82 137.67 2 0 15.09 -999 ? O3 SO4 A 701 >PRO~B 266 53.55 28.02 135.79 52.25 29.80 136.15 52.90 28.91 135.97 3 0 15.52 -999 ? O3 SO4 A 701 >ASP~B 267 48.74 29.17 139.43 49.43 27.17 139.46 49.08 28.17 139.44 2 0 13.02 -999 ? O2 SO4 A 701 >ARG~B 268 51.97 33.80 140.49 52.92 34.67 143.28 52.45 34.23 141.88 2 0 13.64 -999 ? O3 SO4 A 701 >LEU~B 269 50.25 32.98 133.80 50.67 33.48 131.74 50.46 33.23 132.77 3 0 20.80 -999 ? O3 SO4 A 701 >GLY~B 270 45.98 32.09 134.21 46.20 32.72 134.75 46.09 32.40 134.48 1 0 16.64 -999 ? O4 SO4 B 710 >LEU~B 271 45.08 34.24 138.46 44.02 34.90 140.21 44.55 34.57 139.34 3 0 13.12 -999 ? O4 SO4 B 710 >ARG~B 272 49.17 38.95 135.69 51.43 36.88 136.03 50.30 37.91 135.86 2 0 20.06 -999 ? O3 SO4 A 701 >GLU~B 273 46.17 35.03 130.89 46.70 33.48 129.55 46.43 34.25 130.22 2 0 20.40 -999 ? O4 SO4 B 710 >PHE~B 274 39.25 34.31 135.03 36.60 34.28 135.90 37.93 34.30 135.46 3 0 10.49 -999 ? O3 SO4 B 710 >ALA~B 275 40.89 38.63 135.46 42.06 39.12 136.32 41.48 38.88 135.89 2 0 14.10 -999 ? O1 SO4 B 717 >ASP~B 276 42.54 40.73 131.40 44.27 41.39 132.39 43.40 41.06 131.89 2 0 18.22 -999 ? O3 SO4 B 717 >LEU~B 277 38.74 37.41 129.99 39.58 36.90 128.07 39.16 37.16 129.03 3 0 16.95 -999 ? O3 SO4 B 710 >ALA~B 278 35.98 38.62 133.26 35.93 37.42 134.19 35.95 38.02 133.72 2 0 11.26 -999 ? O3 SO4 B 710 >VAL~B 279 36.57 41.76 135.32 36.33 41.43 137.46 36.45 41.59 136.39 3 0 9.83 -999 ? O3 SO4 B 717 >PRO.B 280 36.32 43.55 131.41 37.47 43.95 133.29 36.90 43.75 132.35 3 0 13.64 -999 ? O3 SO4 B 717 >GLY.B 281 39.46 47.34 134.89 39.39 46.60 135.19 39.43 46.97 135.04 1 0 13.06 -999 ? O4 SO4 C 711 >HIS.B 282 41.31 43.21 137.40 42.98 42.57 136.29 42.15 42.89 136.84 3 0 14.01 -999 ? O3 SO4 B 717 >ALA.B 283 42.32 46.56 140.65 42.01 46.69 142.14 42.16 46.62 141.39 2 0 11.97 -999 ? O4 SO4 C 711 >GLU.B 284 48.35 45.00 140.28 50.16 46.08 140.29 49.26 45.54 140.28 2 0 20.26 -999 ? O1 SO4 B 717 >LEU.B 285 46.01 40.36 141.15 44.19 39.75 140.15 45.10 40.05 140.65 3 0 14.46 -999 ? O1 SO4 B 717 >THR.B 286 48.61 41.84 144.87 48.11 43.77 145.74 48.36 42.81 145.30 2 0 16.97 -999 ? O1 SO4 B 717 >PHE.B 287 49.92 37.65 144.87 48.52 37.30 142.47 49.22 37.48 143.67 3 0 17.06 -999 ? O1 SO4 A 701 >PRO.C 16 19.33 46.34 169.30 17.90 45.88 167.63 18.62 46.11 168.47 3 0 25.42 -999 ? O4 SO4 B 717 >TYR^C 17 16.17 47.04 161.59 15.86 45.90 159.04 16.02 46.47 160.31 3 0 19.65 -999 ? O2 SO4 D 704 >ARG^C 18 23.08 46.56 164.05 23.11 43.55 163.43 23.10 45.05 163.74 2 0 18.68 -999 ? O4 SO4 B 717 >ALA^C 19 21.07 50.67 158.74 19.95 51.68 158.47 20.51 51.17 158.60 2 0 16.10 -999 ? O1 SO4 C 711 >GLY^C 20 24.11 51.47 156.64 23.34 51.68 156.32 23.73 51.58 156.48 1 0 12.64 -999 ? O1 SO4 C 711 >TRP.C 21 20.69 56.38 157.03 18.59 53.42 155.51 19.64 54.90 156.27 3 0 15.14 -999 ? O1 SO4 C 711 >ILE.C 22 26.53 55.42 151.20 27.78 54.87 150.60 27.16 55.15 150.90 3 0 7.92 -999 ? O1 SO4 C 711 >HIS.C 23 24.33 60.40 154.41 23.18 59.72 156.03 23.76 60.06 155.22 3 0 15.04 -999 ? O1 SO4 C 711 >PHE~C 24 25.88 58.09 147.18 27.57 55.86 146.98 26.73 56.97 147.08 3 0 7.30 -999 ? O1 SO4 C 711 >THR~C 25 24.04 63.70 147.07 24.94 65.47 146.22 24.49 64.59 146.65 2 0 15.58 -999 ? O3 SO4 C 711 >ASN~C 26 21.41 61.28 143.70 22.59 59.51 143.91 22.00 60.40 143.81 2 0 10.94 -999 ? O3 SO4 C 711 >VAL~C 27 19.71 60.59 148.13 20.03 58.52 148.71 19.87 59.55 148.42 3 0 13.11 -999 ? O1 SO4 C 711 >ALA~C 28 19.57 63.81 150.15 20.27 65.12 149.76 19.92 64.47 149.95 2 0 16.47 -999 ? O4 SO4 D 704 >PRO~C 29 16.45 64.89 147.26 16.58 64.20 149.37 16.51 64.55 148.32 3 0 12.65 -999 ? O4 SO4 D 704 >ILE~C 30 15.49 59.67 150.54 14.98 58.49 149.88 15.23 59.08 150.21 3 0 10.55 -999 ? O2 SO4 D 704 >LEU~C 31 19.22 60.02 153.83 19.40 57.90 153.54 19.31 58.96 153.69 3 0 15.11 -999 ? O2 SO4 D 704 >ASP~C 32 18.48 65.62 154.05 20.30 66.10 153.08 19.39 65.86 153.57 2 0 17.58 -999 ? O4 SO4 D 704 >SER.C 33 15.55 64.73 157.23 13.48 65.00 155.97 14.51 64.86 156.60 2 0 12.46 -999 ? O2 SO4 D 704 >LEU.C 34 15.81 59.87 157.58 15.17 57.80 157.64 15.49 58.84 157.61 3 0 13.30 -999 ? O2 SO4 D 704 >GLU.C 35 13.06 62.92 162.37 11.22 63.86 162.84 12.14 63.39 162.60 2 0 15.45 -999 ? O2 SO4 D 704 >LEU.C 36 16.46 56.66 163.34 17.98 56.05 161.93 17.22 56.36 162.63 3 0 18.05 -999 ? O2 SO4 D 704 >PRO.C 37 11.57 54.60 162.74 12.79 55.55 164.35 12.18 55.08 163.55 3 0 16.02 -999 ? O2 SO4 D 704 >PRO.C 38 11.52 55.47 169.14 12.89 54.39 167.76 12.21 54.93 168.45 3 0 20.41 -999 ? O2 SO4 D 704 >GLY.C 39 15.21 50.86 168.21 15.29 51.43 167.63 15.25 51.14 167.92 1 0 22.55 -999 ? O2 SO4 D 704 >VAL^C 40 16.92 51.56 164.90 15.58 52.50 163.42 16.25 52.03 164.16 3 0 19.55 -999 ? O2 SO4 D 704 >THR^C 41 20.45 52.92 164.52 21.47 51.76 166.04 20.96 52.34 165.28 2 0 22.37 -999 ? O1 SO4 C 711 >ALA^C 42 22.46 54.01 161.49 21.64 55.01 160.69 22.05 54.51 161.09 2 0 17.89 -999 ? O1 SO4 C 711 >ILE^C 43 26.97 52.90 160.78 27.12 51.56 161.31 27.04 52.23 161.04 3 0 16.41 -999 ? O1 SO4 C 711 >THR.C 44 27.91 54.97 157.15 28.46 56.99 156.59 28.18 55.98 156.87 2 0 13.59 -999 ? O1 SO4 C 711 >GLY.C 45 31.10 54.16 155.28 30.50 54.36 154.70 30.80 54.26 154.99 1 0 11.52 -999 ? O1 SO4 C 711 >VAL~C 46 32.34 53.19 151.84 34.46 52.76 152.03 33.40 52.98 151.94 3 0 8.90 -999 ? O4 SO4 C 711 >PRO~C 47 30.34 52.85 148.04 30.59 51.55 149.82 30.46 52.20 148.93 3 0 5.04 -999 ? O1 SO4 C 711 >THR~C 48 32.39 47.97 149.81 34.32 47.44 148.95 33.36 47.70 149.38 2 0 6.42 -999 ? O4 SO4 C 711 >GLN~C 49 32.86 49.20 155.87 34.20 47.63 156.39 33.53 48.41 156.13 2 0 12.20 -999 ? O2 SO4 B 717 >MET?C 50 28.42 48.64 153.71 27.77 51.28 155.84 28.10 49.96 154.77 2 0 11.10 -999 ? O1 SO4 C 711 >ASN~C 51 28.10 45.96 149.65 27.48 47.57 148.40 27.79 46.77 149.02 2 0 4.56 -999 ? O1 SO4 C 711 >ALA~C 52 29.69 43.52 153.01 31.17 43.67 153.32 30.43 43.60 153.17 2 0 7.56 -999 ? O2 SO4 B 717 >ALA~C 53 28.14 44.46 156.34 28.13 45.86 156.93 28.13 45.16 156.63 2 0 11.88 -999 ? O2 SO4 B 717 >LEU~C 54 24.14 44.69 153.58 22.04 44.88 153.11 23.09 44.79 153.35 3 0 10.41 -999 ? O4 SO4 B 717 >LEU~C 55 26.26 40.19 152.21 25.60 40.24 150.17 25.93 40.22 151.19 3 0 6.16 -999 ? O4 SO4 B 717 >SER~C 56 27.33 39.59 156.58 29.08 39.71 158.25 28.21 39.65 157.41 2 0 12.26 -999 ? O4 SO4 B 717 >GLY~C 57 24.60 40.56 159.03 25.22 41.11 159.01 24.91 40.83 159.02 1 0 13.81 -999 ? O4 SO4 B 717 >GLU.C 58 28.67 42.91 160.28 28.51 41.55 161.90 28.59 42.23 161.09 2 0 15.92 -999 ? O4 SO4 B 717 >VAL.C 59 23.77 45.92 158.91 24.33 47.74 157.84 24.05 46.83 158.38 3 0 14.64 -999 ? O1 SO4 C 711 >ASP.C 60 19.14 45.05 159.30 19.97 44.21 161.06 19.55 44.63 160.18 2 0 18.02 -999 ? O4 SO4 B 717 >ILE^C 61 17.92 48.24 155.78 17.03 49.38 155.77 17.48 48.81 155.77 3 0 15.51 -999 ? O1 SO4 C 711 >ALA^C 62 21.31 49.77 153.15 22.72 49.23 153.23 22.01 49.50 153.19 2 0 10.18 -999 ? O1 SO4 C 711 >ASN^C 63 20.96 53.40 149.99 22.66 54.43 150.78 21.81 53.92 150.39 2 0 9.26 -999 ? O1 SO4 C 711 >VAL^C 64 23.04 49.76 147.54 22.70 47.78 148.36 22.87 48.77 147.95 3 0 6.48 -999 ? O1 SO4 C 711 >SER^C 65 23.71 49.94 143.80 25.65 48.63 143.11 24.68 49.28 143.45 2 0 -3.07 -999 ? O2 SO4 C 711s >ALA~C 66 21.59 47.99 141.34 21.00 48.56 140.07 21.29 48.27 140.70 2 0 8.27 -999 ? O2 SO4 C 711 >VAL~C 67 24.50 45.69 140.45 26.21 46.05 139.15 25.35 45.87 139.80 3 0 5.42 -999 ? O2 SO4 C 711 >GLU~C 68 25.72 45.46 146.56 27.26 44.01 146.51 26.49 44.74 146.53 2 0 3.91 -999 ? O4 SO4 B 717 >PHE~C 69 18.87 44.44 144.33 16.33 43.25 144.30 17.60 43.85 144.32 3 0 12.16 -999 ? O2 SO4 C 711 >ILE~C 70 21.36 42.58 139.81 20.97 42.97 138.54 21.16 42.78 139.17 3 0 10.30 -999 ? O2 SO4 C 711 >ARG~C 71 27.71 41.47 140.93 28.97 41.02 138.16 28.34 41.25 139.54 2 0 5.94 -999 ? O3 SO4 B 717 >HIS.C 72 24.75 39.61 146.67 26.84 39.64 146.60 25.79 39.62 146.64 3 0 -3.68 -999 ? O4 SO4 B 717s >ALA.C 73 19.01 38.77 144.50 18.45 38.87 143.08 18.73 38.82 143.79 2 0 11.36 -999 ? O4 SO4 B 717 >ASP.C 74 19.78 34.14 145.66 21.83 34.50 146.00 20.81 34.32 145.83 2 0 9.32 -999 ? O2 SO4 B 710 >THR.C 75 19.82 36.56 149.55 21.75 37.21 150.22 20.78 36.89 149.88 2 0 9.28 -999 ? O4 SO4 B 717 >LEU^C 76 19.67 41.27 148.94 21.33 42.06 150.08 20.50 41.66 149.51 3 0 9.48 -999 ? O4 SO4 B 717 >ALA^C 77 15.33 41.87 148.57 14.13 41.32 149.33 14.73 41.60 148.95 2 0 15.51 -999 ? O4 SO4 B 717 >ALA^C 78 14.60 45.54 147.96 15.06 46.09 146.61 14.83 45.82 147.28 2 0 14.03 -999 ? O1 SO4 C 711 >LEU^C 79 12.31 49.33 149.93 12.54 49.59 152.07 12.43 49.46 151.00 3 0 12.06 -999 ? O2 SO4 D 704 >PRO^C 80 7.73 47.83 148.52 9.59 48.04 147.33 8.66 47.94 147.92 3 0 11.58 -999 ? O2 SO4 D 704 >ASP^C 81 7.63 52.44 147.10 7.86 52.64 149.18 7.74 52.54 148.14 2 0 6.82 -999 ? O2 SO4 D 704 >PHE^C 82 12.25 54.01 149.24 10.89 55.63 151.07 11.57 54.82 150.15 3 0 7.87 -999 ? O2 SO4 D 704 >SER^C 83 14.88 53.87 144.03 13.40 54.60 142.26 14.14 54.24 143.15 2 0 11.27 -999 ? O4 SO4 D 704 >VAL^C 84 17.52 56.15 142.55 19.25 56.74 143.73 18.38 56.45 143.14 3 0 11.86 -999 ? O1 SO4 C 711 >ALA^C 85 16.69 55.97 138.87 15.53 55.01 138.55 16.11 55.49 138.71 2 0 14.76 -999 ? O4 SO4 D 704 >VAL^C 86 16.48 58.33 135.90 18.62 58.80 136.06 17.55 58.56 135.98 3 0 15.50 -999 ? O3 SO4 C 711 >LEU.C 87 13.32 59.02 132.36 12.22 58.54 130.54 12.77 58.78 131.45 3 0 15.99 -999 ? O4 SO4 C 703 >GLY.C 88 17.35 60.21 130.18 17.62 59.83 130.88 17.49 60.02 130.53 1 0 14.68 -999 ? O1 SO4 C 703 >PRO.C 89 19.59 63.93 131.00 19.89 61.72 131.17 19.74 62.83 131.09 3 0 12.10 -999 ? O1 SO4 C 703 >VAL.C 90 21.77 61.35 135.04 22.89 59.75 136.03 22.33 60.55 135.54 3 0 13.85 -999 ? O3 SO4 C 711 >TYR.C 91 22.90 65.75 134.62 20.88 66.84 133.00 21.89 66.29 133.81 3 0 9.13 -999 ? O1 SO4 C 703 >SER.C 92 26.68 61.83 137.48 25.47 62.71 139.37 26.08 62.27 138.42 2 0 12.81 -999 ? O3 SO4 C 711 >VAL^C 93 27.81 58.86 135.40 26.80 56.99 135.88 27.31 57.93 135.64 3 0 10.12 -999 ? O3 SO4 C 711 >ASN^C 94 30.11 61.97 132.89 28.30 62.93 133.53 29.21 62.45 133.21 2 0 15.13 -999 ? O3 SO4 C 711 >LEU^C 95 31.98 58.04 129.25 33.36 56.71 128.26 32.67 57.38 128.76 3 0 15.73 -999 ? O3 SO4 C 711 >PHE^C 96 34.59 63.52 131.32 33.08 64.66 133.39 33.83 64.09 132.35 3 0 17.35 -999 ? O3 SO4 C 711 >HIS^C 97 34.60 60.69 124.56 32.64 60.98 123.86 33.62 60.83 124.21 3 0 21.41 -999 ? O3 SO4 C 711 >THR.C 98 38.44 63.64 123.32 40.41 63.71 124.20 39.42 63.68 123.76 2 0 25.09 -999 ? O3 SO4 C 711 >CYH.C 99 37.99 61.26 120.38 38.91 58.74 121.11 38.45 60.00 120.74 2 0 24.89 -999 ? O3 SO4 C 711 >PRO~C 100 35.20 60.91 117.05 35.36 60.12 119.11 35.28 60.51 118.08 3 0 27.09 -999 ? O3 SO4 C 711 >LEU~C 101 32.05 56.49 121.40 31.05 57.31 123.13 31.55 56.90 122.27 3 0 21.40 -999 ? O3 SO4 C 711 >PRO~C 102 32.42 55.07 117.16 34.03 54.80 118.66 33.22 54.94 117.91 3 0 25.41 -999 ? O3 SO4 C 711 >GLU~C 103 38.17 56.75 116.34 38.65 58.66 115.54 38.41 57.70 115.94 2 0 28.84 -999 ? O4 SO4 G 707 >LEU~C 104 37.07 54.69 123.21 36.15 56.42 124.12 36.61 55.56 123.66 3 0 20.92 -999 ? O3 SO4 C 711 >ARG.C 105 43.63 53.26 119.82 45.50 55.68 119.55 44.56 54.47 119.69 2 0 28.66 -999 ? O3 SO4 C 711 >ARG^C 106 45.57 53.72 125.88 46.66 53.71 128.74 46.12 53.71 127.31 2 0 22.47 -999 ? O3 SO4 C 711 >VAL^C 107 39.52 54.24 129.22 37.37 54.32 128.88 38.44 54.28 129.05 3 0 16.78 -999 ? O3 SO4 C 711 >ALA^C 108 40.61 55.21 132.71 41.37 56.49 133.02 40.99 55.85 132.86 2 0 16.47 -999 ? O3 SO4 C 711 >LEU^C 109 38.21 52.77 135.96 36.98 51.76 134.51 37.59 52.27 135.24 3 0 11.26 -999 ? O3 SO4 C 711 >THR.C 110 38.66 56.99 138.33 37.38 58.62 138.89 38.02 57.81 138.61 2 0 11.81 -999 ? O3 SO4 C 711 >SER.C 111 37.45 54.69 141.14 35.19 55.44 141.60 36.32 55.07 141.37 2 0 7.53 -999 ? O3 SO4 C 711 >GLN.C 112 36.15 51.40 144.98 36.73 53.47 145.11 36.44 52.44 145.05 2 0 7.33 -999 ? O4 SO4 C 711 >SER~C 113 32.57 51.24 141.16 30.90 52.72 140.16 31.73 51.98 140.66 2 0 -3.51 -999 ? O3 SO4 C 711s >ALA~C 114 31.03 47.97 140.00 30.58 46.81 140.88 30.81 47.39 140.44 2 0 -3.39 -999 ? O2 SO4 C 711s >MET?C 115 27.89 49.86 138.96 24.31 50.46 139.06 26.10 50.16 139.01 2 0 -6.16 -999 ? O3 SO4 C 711s >SER~C 116 29.37 52.31 136.45 31.42 53.11 137.51 30.40 52.71 136.98 2 0 6.03 -999 ? O3 SO4 C 711 >VAL~C 117 31.74 49.71 135.01 33.67 48.85 135.58 32.70 49.28 135.30 3 0 8.32 -999 ? O3 SO4 C 711 >ALA~C 118 28.87 47.24 134.55 27.96 46.72 135.66 28.42 46.98 135.11 2 0 7.67 -999 ? O2 SO4 C 711 >LEU~C 119 26.25 51.17 133.28 24.58 52.16 132.30 25.42 51.67 132.79 3 0 10.64 -999 ? O3 SO4 C 711 >LEU~C 120 31.11 51.49 131.09 32.54 52.42 129.76 31.83 51.95 130.42 3 0 12.57 -999 ? O3 SO4 C 711 >GLU~C 121 32.39 46.21 130.79 32.92 44.82 132.31 32.65 45.52 131.55 2 0 12.15 -999 ? O2 SO4 C 711 >VAL~C 122 26.89 46.63 128.57 24.99 46.16 129.54 25.94 46.39 129.05 3 0 14.44 -999 ? O2 SO4 C 711 >LEU~C 123 27.08 51.15 126.85 25.51 52.32 127.75 26.29 51.74 127.30 3 0 15.69 -999 ? O3 SO4 C 711 >LEU~C 124 31.70 48.83 125.60 32.92 50.58 126.01 32.31 49.71 125.81 3 0 17.20 -999 ? O3 SO4 C 711 >ARG~C 125 29.86 42.52 127.00 32.41 42.89 128.70 31.14 42.71 127.85 2 0 15.51 -999 ? O3 SO4 B 717 >GLN~C 126 24.14 47.63 122.26 23.01 45.91 121.73 23.58 46.77 122.00 2 0 22.23 -999 ? O2 SO4 C 711 >LYS~C 127 28.34 48.66 120.16 27.49 54.75 121.90 27.91 51.71 121.03 2 0 21.21 -999 ? O3 SO4 C 711 >GLY.C 128 30.84 45.88 119.50 30.96 46.55 119.93 30.90 46.22 119.72 1 0 23.78 -999 ? O3 SO4 C 711 >LEU.C 129 33.27 49.63 121.39 33.05 51.29 120.03 33.16 50.46 120.71 3 0 22.33 -999 ? O3 SO4 C 711 >SER.C 130 36.10 46.80 123.43 36.99 45.24 121.80 36.54 46.02 122.61 2 0 22.99 -999 ? O3 SO4 C 711 >PRO.C 131 36.74 50.69 125.41 37.95 49.09 124.47 37.34 49.89 124.94 3 0 19.53 -999 ? O3 SO4 C 711 >VAL^C 132 40.92 48.40 127.47 43.09 48.58 127.85 42.01 48.49 127.66 3 0 19.85 -999 ? O3 SO4 C 711 >LEU^C 133 38.54 49.09 131.52 36.73 49.28 130.33 37.63 49.18 130.93 3 0 14.54 -999 ? O3 SO4 C 711 >GLU^C 134 44.32 50.31 131.56 46.18 51.03 130.82 45.25 50.67 131.19 2 0 20.60 -999 ? O4 SO4 C 711 >ARG^C 135 40.19 51.30 139.61 40.18 51.69 142.65 40.18 51.49 141.13 2 0 9.95 -999 ? O4 SO4 C 711 >ALA.C 136 43.77 55.21 137.32 43.85 55.92 135.98 43.81 55.56 136.65 2 0 16.81 -999 ? O3 SO4 C 711 >GLU.C 137 43.98 58.59 142.14 42.05 57.83 142.58 43.01 58.21 142.36 2 0 14.22 -999 ? O4 SO4 C 711 >GLY.C 138 42.99 61.84 138.93 42.30 61.41 138.84 42.64 61.63 138.88 1 0 17.94 -999 ? O3 SO4 C 711 >THR~C 139 40.58 64.21 137.24 41.37 66.19 137.52 40.97 65.20 137.38 2 0 20.16 -999 ? O3 SO4 C 711 >ALA~C 140 39.06 63.73 133.80 37.63 64.10 133.41 38.35 63.91 133.61 2 0 18.15 -999 ? O3 SO4 C 711 >GLU~C 141 39.60 68.46 131.86 39.45 70.56 131.85 39.52 69.51 131.86 2 0 22.28 -999 ? O1 SO4 C 703 >SER~C 142 44.44 65.50 133.81 43.98 64.34 135.89 44.21 64.92 134.85 2 0 21.04 -999 ? O3 SO4 C 711 >LEU~C 143 42.89 60.95 133.45 43.20 59.81 135.25 43.05 60.38 134.35 3 0 18.68 -999 ? O3 SO4 C 711 >LEU~C 144 41.62 63.78 128.99 39.70 62.79 128.76 40.66 63.28 128.88 3 0 21.76 -999 ? O3 SO4 C 711 >ALA~C 145 46.15 64.73 129.08 46.33 66.12 129.68 46.24 65.42 129.38 2 0 26.29 -999 ? O3 SO4 C 711 >ALA.C 146 48.14 61.61 129.93 48.21 61.48 131.45 48.17 61.55 130.69 2 0 24.43 -999 ? O3 SO4 C 711 >GLY.C 147 47.40 58.92 127.36 46.79 59.22 127.64 47.10 59.07 127.50 1 0 25.06 -999 ? O3 SO4 C 711 >TYR.C 148 43.68 57.07 130.33 44.88 55.18 132.01 44.28 56.12 131.17 3 0 19.63 -999 ? O3 SO4 C 711 >ASP.C 149 40.81 57.42 124.19 42.38 57.09 122.83 41.59 57.26 123.51 2 0 24.58 -999 ? O3 SO4 C 711 >GLY^C 150 38.33 58.45 127.75 39.01 58.15 128.11 38.67 58.30 127.93 1 0 19.02 -999 ? O3 SO4 C 711 >VAL^C 151 37.76 58.64 131.50 39.22 59.79 132.64 38.49 59.22 132.07 3 0 16.33 -999 ? O3 SO4 C 711 >LEU^C 152 34.49 55.80 133.48 32.51 54.97 133.72 33.50 55.39 133.60 3 0 10.98 -999 ? O3 SO4 C 711 >ARG^C 153 36.29 62.01 136.61 37.43 62.80 139.34 36.86 62.41 137.98 2 0 14.80 -999 ? O3 SO4 C 711 >ILE^C 154 30.44 57.51 139.28 30.85 56.85 139.84 30.65 57.18 139.56 3 0 7.13 -999 ? O3 SO4 C 711 >GLY~C 155 29.17 60.95 141.74 29.40 61.29 141.08 29.28 61.12 141.41 1 0 10.07 -999 ? O3 SO4 C 711 >ASP~C 156 30.20 64.98 144.20 28.59 64.63 145.53 29.39 64.80 144.87 2 0 14.01 -999 ? O3 SO4 C 711 >ASP~C 157 34.44 63.90 141.04 35.27 63.95 142.97 34.85 63.93 142.01 2 0 14.35 -999 ? O3 SO4 C 711 >ALA~C 158 31.50 63.66 137.71 30.73 62.35 137.55 31.11 63.00 137.63 2 0 12.61 -999 ? O3 SO4 C 711 >LEU~C 159 27.80 66.33 139.35 25.87 67.35 139.32 26.83 66.84 139.33 3 0 13.02 -999 ? O1 SO4 C 703 >ARG~C 160 32.59 70.04 142.50 32.79 67.63 144.37 32.69 68.84 143.43 2 0 17.16 -999 ? O3 SO4 C 711 >GLU~C 161 35.56 66.87 136.76 37.03 65.51 136.08 36.29 66.19 136.42 2 0 17.79 -999 ? O3 SO4 C 711 >TRP~C 162 27.94 67.48 131.72 25.32 69.70 133.63 26.63 68.59 132.67 3 0 10.80 -999 ? O1 SO4 C 703 >TYR~C 163 28.50 73.29 136.05 27.45 75.88 135.93 27.97 74.59 135.99 3 0 10.55 -999 ? O1 SO4 C 703 >GLY~C 164 33.22 72.46 134.46 32.73 72.12 133.87 32.97 72.29 134.17 1 0 15.73 -999 ? O1 SO4 C 703 >VAL~C 165 33.27 71.27 130.86 33.97 69.35 130.05 33.62 70.31 130.46 3 0 16.90 -999 ? O1 SO4 C 703 >VAL~C 166 29.86 72.21 129.41 28.60 70.45 129.62 29.23 71.33 129.52 3 0 12.84 -999 ? O1 SO4 C 703 >GLY~C 167 29.17 75.20 131.65 29.76 75.19 131.11 29.47 75.20 131.38 1 0 11.84 -999 ? O1 SO4 C 703 >PRO.C 168 29.49 79.95 132.03 29.09 77.77 132.18 29.29 78.86 132.10 3 0 12.67 -999 ? O1 SO4 C 703 >LEU.C 169 24.10 77.31 133.84 22.34 76.15 133.41 23.22 76.73 133.62 3 0 6.11 -999 ? O1 SO4 C 703 >THR.C 170 22.99 81.56 132.43 23.84 82.22 130.55 23.42 81.89 131.49 2 0 10.57 -999 ? O3 SO4 C 703 >PRO.C 171 20.72 84.62 134.42 20.23 82.77 133.29 20.47 83.70 133.86 3 0 8.87 -999 ? O3 SO4 C 703 >GLU.C 172 19.17 83.20 127.25 20.80 82.55 126.07 19.98 82.88 126.66 2 0 11.27 -999 ? O3 SO4 C 703 >ARG.C 173 22.69 79.39 127.54 24.57 77.63 125.88 23.63 78.51 126.71 2 0 11.22 -999 ? O1 SO4 C 703 >THR~C 174 18.08 75.82 130.92 16.42 74.90 129.83 17.25 75.36 130.37 2 0 -4.28 -999 ? O3 SO4 C 703s >MET?C 175 20.26 72.98 132.20 21.59 71.01 135.78 20.93 71.99 133.99 2 0 -5.48 -999 ? O1 SO4 C 703s >THR~C 176 18.74 70.43 129.81 16.61 70.26 130.24 17.68 70.34 130.02 2 0 5.69 -999 ? O1 SO4 C 703 >SER~C 177 20.08 72.77 127.11 18.03 74.04 127.21 19.06 73.41 127.16 2 0 6.86 -999 ? O1 SO4 C 703 >LEU~C 178 24.46 72.33 129.22 24.11 74.12 130.37 24.28 73.23 129.80 3 0 8.00 -999 ? O1 SO4 C 703 >PRO.C 179 27.53 73.12 125.67 25.70 71.84 125.65 26.61 72.48 125.66 3 0 12.46 -999 ? O1 SO4 C 703 >HIS.C 180 25.68 66.62 125.11 23.62 66.41 125.41 24.65 66.52 125.26 3 0 13.73 -999 ? O1 SO4 C 703 >THR^C 181 31.13 69.41 124.53 31.96 68.74 122.65 31.55 69.07 123.59 2 0 19.17 -999 ? O1 SO4 C 703 >GLY^C 182 33.56 72.06 125.71 34.00 71.34 125.50 33.78 71.70 125.60 1 0 18.15 -999 ? O1 SO4 C 703 >ARG.C 183 38.50 74.29 128.44 36.79 73.10 130.67 37.64 73.69 129.56 2 0 19.52 -999 ? O1 SO4 C 703 >GLY.C 184 37.29 69.71 122.83 37.01 69.69 123.56 37.15 69.70 123.19 1 0 23.13 -999 ? O1 SO4 C 703 >ILE^C 185 36.24 67.62 126.99 36.97 67.26 128.21 36.60 67.44 127.60 3 0 21.22 -999 ? O1 SO4 C 703 >THR^C 186 32.72 65.43 124.92 31.92 64.73 123.04 32.32 65.08 123.98 2 0 20.47 -999 ? O1 SO4 C 703 >VAL^C 187 30.76 64.31 127.96 30.71 65.42 129.82 30.73 64.86 128.89 3 0 17.00 -999 ? O1 SO4 C 703 >THR^C 188 28.77 61.14 127.28 29.06 59.67 125.71 28.91 60.41 126.49 2 0 19.10 -999 ? O3 SO4 C 711 >ASP^C 189 24.85 61.46 129.99 23.79 61.20 131.78 24.32 61.33 130.89 2 0 14.71 -999 ? O1 SO4 C 703 >LEU~C 190 26.58 55.95 131.41 28.57 55.29 130.84 27.58 55.62 131.13 3 0 12.59 -999 ? O3 SO4 C 711 >ALA~C 191 22.11 56.96 131.50 21.57 57.76 132.68 21.84 57.36 132.09 2 0 14.36 -999 ? O3 SO4 C 711 >GLN~C 192 21.50 60.82 126.64 19.41 61.21 126.68 20.46 61.02 126.66 2 0 15.18 -999 ? O1 SO4 C 703 >GLU~C 193 25.60 56.68 126.14 25.65 56.99 124.06 25.63 56.84 125.10 2 0 19.92 -999 ? O3 SO4 C 711 >TRP~C 194 18.59 52.60 130.54 19.70 48.86 130.02 19.15 50.73 130.28 3 0 16.01 -999 ? O3 SO4 C 711 >PHE~C 195 16.14 57.42 126.66 13.85 58.10 125.17 14.99 57.76 125.92 3 0 18.67 -999 ? O1 SO4 C 703 >ASP~C 196 20.16 56.51 122.89 20.21 58.58 123.27 20.19 57.55 123.08 2 0 19.29 -999 ? O1 SO4 C 703 >LEU~C 197 20.55 51.41 124.36 21.27 49.37 124.14 20.91 50.39 124.25 3 0 20.24 -999 ? O3 SO4 C 711 >THR~C 198 16.36 50.86 125.48 17.19 50.46 127.41 16.78 50.66 126.45 2 0 19.48 -999 ? O3 SO4 C 711 >GLY~C 199 14.07 53.89 125.63 14.32 53.41 126.28 14.19 53.65 125.96 1 0 22.39 -999 ? O4 SO4 C 703 >HIS.C 200 12.59 50.85 128.66 11.52 49.62 127.34 12.05 50.24 128.00 3 0 22.51 -999 ? O2 SO4 C 711 >PRO.C 201 12.32 54.60 133.12 14.28 54.17 132.17 13.30 54.38 132.64 3 0 18.00 -999 ? O4 SO4 D 704 >PHE^C 202 20.25 52.65 134.25 22.15 50.69 134.93 21.20 51.67 134.59 3 0 11.45 -999 ? O3 SO4 C 711 >THR^C 203 17.87 52.19 138.07 16.34 51.23 139.25 17.10 51.71 138.66 2 0 13.20 -999 ? O2 SO4 C 711 >PHE^C 204 22.19 54.78 138.31 22.92 55.59 135.71 22.56 55.18 137.01 3 0 9.76 -999 ? O3 SO4 C 711 >ALA^C 205 20.36 52.10 143.33 21.15 53.06 144.22 20.75 52.58 143.78 2 0 7.76 -999 ? O1 SO4 C 711 >VAL^C 206 17.76 50.56 145.63 17.61 48.61 144.67 17.69 49.59 145.15 3 0 10.69 -999 ? O1 SO4 C 711 >TRP^C 207 17.28 52.51 151.74 17.27 55.21 148.87 17.27 53.86 150.30 3 0 12.89 -999 ? O1 SO4 C 711 >ALA^C 208 18.06 46.38 150.18 19.10 45.67 149.29 18.58 46.02 149.74 2 0 11.24 -999 ? O1 SO4 C 711 >TYR^C 209 15.20 44.12 153.36 12.79 43.44 152.12 13.99 43.78 152.74 3 0 16.97 -999 ? O4 SO4 B 717 >ARG^C 210 21.35 39.56 155.87 20.95 41.17 158.45 21.15 40.37 157.16 2 0 14.95 -999 ? O4 SO4 B 717 >LYS.C 211 15.05 38.38 152.86 15.26 35.51 147.25 15.16 36.95 150.06 2 0 14.98 -999 ? O4 SO4 B 717 >ASP.C 212 16.25 35.61 156.64 18.10 36.52 157.14 17.17 36.06 156.89 2 0 16.30 -999 ? O4 SO4 B 717 >ASN.C 213 16.41 40.18 158.67 16.49 41.54 160.31 16.45 40.86 159.49 2 0 19.18 -999 ? O4 SO4 B 717 >PRO.C 214 11.12 40.61 156.35 12.80 41.93 156.98 11.96 41.27 156.66 3 0 20.03 -999 ? O2 SO4 D 704 >PRO.C 215 12.19 46.83 155.90 12.56 45.52 157.64 12.38 46.17 156.77 3 0 16.20 -999 ? O2 SO4 D 704 >PRO~C 216 12.10 48.52 161.66 10.81 47.29 160.34 11.45 47.91 161.00 3 0 16.90 -999 ? O2 SO4 D 704 >ALA~C 217 7.14 49.30 159.44 5.70 48.91 159.78 6.42 49.11 159.61 2 0 13.95 -999 ? O2 SO4 D 704 >ALA~C 218 8.08 52.33 161.54 8.40 52.32 163.03 8.24 52.33 162.28 2 0 15.09 -999 ? O2 SO4 D 704 >LEU~C 219 12.43 51.74 159.43 14.44 52.36 158.95 13.43 52.05 159.19 3 0 14.40 -999 ? O2 SO4 D 704 >LEU~C 220 8.62 51.34 155.78 9.57 49.54 155.05 9.10 50.44 155.41 3 0 10.85 -999 ? O2 SO4 D 704 >GLN~C 221 4.91 56.05 158.57 3.54 55.94 160.20 4.22 55.99 159.39 2 0 10.77 -999 ? O2 SO4 D 704 >ALA~C 222 9.75 57.33 158.65 10.81 56.96 159.68 10.28 57.15 159.17 2 0 11.71 -999 ? O2 SO4 D 704 >MET?C 223 11.39 56.96 155.25 13.93 53.56 154.72 12.66 55.26 154.99 2 0 11.62 -999 ? O2 SO4 D 704 >ARG~C 224 6.35 54.83 151.91 6.28 51.82 152.56 6.31 53.32 152.23 2 0 7.52 -999 ? O2 SO4 D 704 >GLU~C 225 6.07 60.11 157.23 5.87 59.66 159.28 5.97 59.89 158.26 2 0 9.57 -999 ? O2 SO4 D 704 >ALA~C 226 11.31 61.94 154.99 12.57 61.19 155.44 11.94 61.56 155.21 2 0 9.99 -999 ? O2 SO4 D 704 >ARG~C 227 10.64 59.27 148.14 9.14 56.60 148.11 9.89 57.94 148.13 2 0 5.19 -999 ? O2 SO4 D 704 >ARG~C 228 4.35 62.70 152.32 3.99 59.87 153.45 4.17 61.29 152.88 2 0 -3.88 -999 ? O2 SO4 D 704s >ARG~C 229 9.99 66.75 156.93 10.22 64.02 158.33 10.10 65.38 157.63 2 0 11.46 -999 ? O2 SO4 D 704 >GLY~C 230 12.74 66.49 150.77 11.94 66.50 150.55 12.34 66.49 150.66 1 0 10.83 -999 ? O1 SO4 D 704 >ILE~C 231 9.76 65.22 147.16 9.29 64.33 146.08 9.52 64.78 146.62 3 0 7.01 -999 ? O4 SO4 D 704 >GLY~C 232 8.47 69.17 149.03 9.27 69.21 149.01 8.87 69.19 149.02 1 0 9.69 -999 ? O1 SO4 D 704 >HIS~C 233 10.39 71.75 151.88 8.59 71.49 152.94 9.49 71.62 152.41 3 0 12.69 -999 ? O1 SO4 D 704 >LEU~C 234 13.63 70.54 145.37 13.09 68.43 145.21 13.36 69.49 145.29 3 0 11.29 -999 ? O4 SO4 C 703 >ALA~C 235 15.37 74.38 146.95 14.56 75.66 146.97 14.97 75.02 146.96 2 0 11.29 -999 ? O2 SO4 C 703 >GLU~C 236 15.29 74.19 152.88 13.74 73.79 154.24 14.51 73.99 153.56 2 0 17.17 -999 ? O1 SO4 D 704 >VAL~C 237 17.90 70.33 150.05 17.23 68.26 149.88 17.56 69.30 149.97 3 0 15.40 -999 ? O2 SO4 C 703 >SER~C 238 19.76 71.85 147.09 18.38 71.39 145.15 19.07 71.62 146.12 2 0 10.22 -999 ? O2 SO4 C 703 >GLN~C 239 20.44 77.37 149.87 20.45 78.71 148.21 20.44 78.04 149.04 2 0 13.04 -999 ? O2 SO4 C 703 >ARG~C 240 21.15 70.31 154.15 20.66 68.08 156.19 20.91 69.20 155.17 2 0 19.60 -999 ? O2 SO4 D 704 >HIS~C 241 23.20 68.29 149.73 22.58 66.96 151.23 22.89 67.63 150.48 3 0 17.58 -999 ? O2 SO4 C 703 >ALA~C 242 24.99 73.02 146.51 23.93 73.55 145.57 24.46 73.29 146.04 2 0 11.97 -999 ? O2 SO4 C 703 >GLU.C 243 27.81 76.06 150.73 28.69 77.88 150.09 28.25 76.97 150.41 2 0 18.39 -999 ? O2 SO4 C 703 >LYS.C 244 29.63 72.06 149.91 26.87 71.39 154.65 28.25 71.73 152.28 2 0 21.51 -999 ? O2 SO4 C 703 >LEU.C 245 28.55 70.32 145.60 28.00 68.23 145.72 28.28 69.28 145.66 3 0 16.12 -999 ? O2 SO4 C 703 >GLY.C 246 30.82 74.27 144.80 30.16 73.82 144.57 30.49 74.04 144.68 1 0 16.37 -999 ? O2 SO4 C 703 >LEU.C 247 27.37 72.96 142.01 28.17 71.51 140.65 27.77 72.24 141.33 3 0 12.42 -999 ? O2 SO4 C 703 >PRO~C 248 26.14 77.04 139.53 25.58 76.24 141.53 25.86 76.64 140.53 3 0 9.91 -999 ? O2 SO4 C 703 >GLU~C 249 19.80 76.49 145.16 18.08 75.96 144.00 18.94 76.23 144.58 2 0 8.09 -999 ? O2 SO4 C 703 >ARG~C 250 20.73 78.12 137.36 19.58 78.19 134.51 20.15 78.16 135.94 2 0 -3.80 -999 ? O2 SO4 C 703s >VAL~C 251 22.33 72.89 138.96 24.33 72.66 138.14 23.33 72.77 138.55 3 0 7.34 -999 ? O2 SO4 C 703 >VAL~C 252 21.73 70.89 142.10 22.84 70.69 143.96 22.29 70.79 143.03 3 0 10.04 -999 ? O2 SO4 C 703 >GLN~C 253 15.81 72.75 142.33 14.79 74.61 142.48 15.30 73.68 142.40 2 0 7.00 -999 ? O2 SO4 C 703 >HIS~C 254 17.43 70.17 136.08 16.44 69.15 134.54 16.93 69.66 135.31 3 0 4.65 -999 ? O4 SO4 C 703 >TYR~C 255 21.95 66.14 140.32 23.29 63.78 141.01 22.62 64.96 140.66 3 0 12.53 -999 ? O1 SO4 C 703 >LEU~C 256 17.50 66.98 143.55 19.03 66.72 145.06 18.26 66.85 144.30 3 0 11.95 -999 ? O4 SO4 C 703 >TRP~C 257 13.02 68.24 137.43 9.41 68.10 138.95 11.22 68.17 138.19 3 0 7.89 -999 ? O4 SO4 C 703 >ASN~C 258 16.86 65.10 136.86 17.05 63.92 135.12 16.95 64.51 135.99 2 0 10.28 -999 ? O4 SO4 C 703 >PHE.C 259 18.05 61.42 140.89 20.79 61.46 140.24 19.42 61.44 140.56 3 0 14.28 -999 ? O4 SO4 C 703 >ARG.C 260 12.14 58.08 136.35 9.24 57.11 136.57 10.69 57.59 136.46 2 0 12.18 -999 ? O4 SO4 D 704 >TYR.C 261 13.84 59.67 144.67 15.90 61.55 144.62 14.87 60.61 144.64 3 0 10.48 -999 ? O4 SO4 D 704 >HIS.C 262 7.99 57.24 144.40 7.81 59.01 145.50 7.90 58.13 144.95 3 0 -4.33 -999 ? O4 SO4 D 704s >LEU.C 263 11.41 51.37 142.97 12.65 49.64 142.61 12.03 50.50 142.79 3 0 12.58 -999 ? O4 SO4 D 704 >GLU~C 264 6.67 54.41 140.36 5.93 56.26 139.62 6.30 55.34 139.99 2 0 8.79 -999 ? O4 SO4 D 704 >ALA~C 265 6.95 49.87 136.83 5.57 49.78 136.15 6.26 49.82 136.49 2 0 15.17 -999 ? O4 SO4 D 704 >PRO~C 266 7.33 53.39 134.28 8.58 51.62 134.79 7.95 52.51 134.53 3 0 15.25 -999 ? O4 SO4 D 704 >ASP~C 267 12.09 52.49 138.05 11.39 54.47 137.95 11.74 53.48 138.00 2 0 12.78 -999 ? O4 SO4 D 704 >ARG~C 268 9.92 47.38 140.57 7.86 46.66 142.74 8.89 47.02 141.65 2 0 14.20 -999 ? O4 SO4 D 704 >LEU~C 269 10.63 48.24 132.63 10.07 47.48 130.66 10.35 47.86 131.65 3 0 20.61 -999 ? O4 SO4 D 704 >GLY~C 270 14.87 49.17 133.15 14.63 48.60 133.72 14.75 48.88 133.43 1 0 17.03 -999 ? O2 SO4 C 711 >LEU~C 271 15.68 47.40 137.58 16.79 46.99 139.41 16.23 47.19 138.49 3 0 13.36 -999 ? O2 SO4 C 711 >ARG~C 272 11.99 42.28 135.77 9.75 44.38 135.79 10.87 43.33 135.78 2 0 19.94 -999 ? O4 SO4 D 704 >GLU~C 273 14.73 45.77 130.03 14.14 47.29 128.69 14.43 46.53 129.36 2 0 20.50 -999 ? O2 SO4 C 711 >PHE~C 274 21.65 46.92 134.18 24.33 46.98 134.95 22.99 46.95 134.56 3 0 10.37 -999 ? O2 SO4 C 711 >ALA~C 275 20.10 42.64 135.10 19.04 42.28 136.14 19.57 42.46 135.62 2 0 13.47 -999 ? O2 SO4 C 711 >ASP~C 276 18.35 40.33 131.18 16.58 39.60 132.08 17.47 39.97 131.63 2 0 18.14 -999 ? O3 SO4 B 717 >LEU~C 277 22.32 43.17 129.43 21.21 43.74 127.67 21.76 43.45 128.55 3 0 16.89 -999 ? O2 SO4 C 711 >ALA~C 278 24.95 42.65 132.89 24.88 43.91 133.74 24.91 43.28 133.32 2 0 11.11 -999 ? O2 SO4 C 711 >VAL~C 279 24.28 39.61 135.06 24.37 40.14 137.16 24.33 39.87 136.11 3 0 9.90 -999 ? O3 SO4 B 717 >PRO.C 280 24.56 37.46 131.29 23.38 37.29 133.17 23.97 37.38 132.23 3 0 13.84 -999 ? O3 SO4 B 717 >GLY.C 281 21.35 34.06 135.06 21.42 34.82 135.28 21.38 34.44 135.17 1 0 12.88 -999 ? O3 SO4 B 710 >HIS.C 282 19.53 38.36 137.22 17.84 38.81 136.05 18.69 38.58 136.63 3 0 13.90 -999 ? O3 SO4 B 717 >ALA.C 283 18.53 35.32 140.69 18.83 35.22 142.18 18.68 35.27 141.44 2 0 12.39 -999 ? O4 SO4 B 717 >GLU.C 284 12.45 36.78 140.55 10.70 35.61 140.50 11.57 36.20 140.53 2 0 20.03 -999 ? O4 SO4 B 717 >LEU.C 285 14.80 41.52 140.89 16.64 41.98 139.85 15.72 41.75 140.37 3 0 14.72 -999 ? O4 SO4 B 717 >THR.C 286 12.05 40.36 144.59 12.49 38.48 145.57 12.27 39.42 145.08 2 0 16.93 -999 ? O4 SO4 B 717 >PHE.C 287 10.83 44.51 144.29 12.46 44.74 142.01 11.64 44.63 143.15 3 0 17.02 -999 ? O2 SO4 D 704 >PRO.D 16 1.25 95.82 122.15 2.43 94.06 122.91 1.84 94.94 122.53 3 0 25.51 -999 ? O3 SO4 D 712 >TYR^D 17 4.02 88.12 123.01 4.34 85.72 121.61 4.18 86.92 122.31 3 0 19.63 -999 ? O3 SO4 D 712 >ARG^D 18 -3.24 90.25 122.76 -2.94 90.24 119.70 -3.09 90.25 121.23 2 0 19.94 -999 ? O3 SO4 D 712 >ALA^D 19 -0.72 84.99 126.54 0.30 84.83 127.66 -0.21 84.91 127.10 2 0 16.19 -999 ? O3 SO4 D 712 >GLY^D 20 -3.58 82.56 127.04 -2.81 82.27 127.27 -3.20 82.42 127.16 1 0 12.45 -999 ? O3 SO4 D 712 >TRP^D 21 -0.79 82.75 132.16 1.71 81.64 129.33 0.46 82.19 130.74 3 0 15.30 -999 ? O3 SO4 D 712 >ILE.D 22 -5.23 76.11 129.83 -5.98 75.38 128.74 -5.60 75.75 129.29 3 0 7.45 -999 ? O3 SO4 D 712 >HIS.D 23 -3.38 78.86 136.12 -1.69 79.02 137.35 -2.54 78.94 136.74 3 0 15.96 -999 ? O3 SO4 D 712 >PHE~D 24 -5.43 72.69 133.83 -4.72 72.59 131.11 -5.07 72.64 132.47 3 0 8.68 -999 ? O4 SO4 D 712 >THR~D 25 -3.25 72.33 138.90 -3.73 71.33 140.74 -3.49 71.83 139.82 2 0 15.51 -999 ? O1 SO4 D 704 >ASN~D 26 -0.96 69.38 135.68 -2.27 69.92 134.08 -1.61 69.65 134.88 2 0 10.51 -999 ? O4 SO4 D 712 >VAL~D 27 0.86 73.73 135.52 -0.42 74.40 133.87 0.22 74.06 134.69 3 0 13.27 -999 ? O4 SO4 D 712 >ALA~D 28 0.87 75.49 138.92 0.21 74.96 140.18 0.54 75.23 139.55 2 0 16.10 -999 ? O4 SO4 C 703 >PRO~D 29 4.00 72.60 139.70 3.88 74.79 139.36 3.94 73.69 139.53 3 0 12.34 -999 ? O4 SO4 C 703 >ILE~D 30 5.07 76.29 134.93 5.72 75.78 133.72 5.40 76.04 134.33 3 0 10.32 -999 ? O4 SO4 C 703 >LEU~D 31 1.23 79.44 135.46 1.11 79.14 133.31 1.17 79.29 134.39 3 0 15.11 -999 ? O3 SO4 C 703 >ASP~D 32 1.72 79.29 141.04 -0.07 78.15 141.25 0.82 78.72 141.14 2 0 17.19 -999 ? O4 SO4 C 703 >SER.D 33 4.66 82.54 140.55 6.87 81.51 140.74 5.77 82.03 140.64 2 0 12.57 -999 ? O3 SO4 C 703 >LEU.D 34 4.19 83.24 135.74 4.85 83.56 133.71 4.52 83.40 134.73 3 0 13.58 -999 ? O3 SO4 C 703 >GLU.D 35 7.23 89.04 138.18 8.71 89.28 139.67 7.97 89.16 138.93 2 0 16.11 -999 ? O3 SO4 C 703 >LEU.D 36 3.67 89.15 132.96 2.34 87.70 132.07 3.00 88.43 132.52 3 0 17.93 -999 ? O3 SO4 C 703 >PRO.D 37 8.11 89.56 130.27 7.32 90.60 132.07 7.71 90.08 131.17 3 0 16.47 -999 ? O3 SO4 C 703 >PRO.D 38 8.64 95.44 131.85 7.23 94.05 130.84 7.93 94.74 131.35 3 0 20.47 -999 ? O3 SO4 C 703 >GLY.D 39 4.96 94.15 127.26 4.70 93.69 127.85 4.83 93.92 127.56 1 0 22.17 -999 ? O3 SO4 C 703 >VAL^D 40 3.11 90.94 128.03 4.78 89.59 128.45 3.95 90.27 128.24 3 0 19.42 -999 ? O3 SO4 C 703 >THR^D 41 -0.32 90.30 129.50 -1.34 91.89 128.46 -0.83 91.10 128.98 2 0 22.08 -999 ? O3 SO4 D 712 >ALA^D 42 -2.23 87.11 130.23 -1.49 86.23 131.23 -1.86 86.67 130.73 2 0 17.84 -999 ? O3 SO4 D 712 >ILE^D 43 -6.51 86.44 128.49 -7.38 87.21 127.70 -6.95 86.82 128.09 3 0 16.19 -999 ? O3 SO4 D 712 >THR^D 44 -7.09 82.91 131.51 -7.78 82.50 133.50 -7.43 82.71 132.50 2 0 14.93 -999 ? O3 SO4 D 712 >GLY.D 45 -9.94 80.64 130.46 -9.33 80.15 130.65 -9.64 80.39 130.56 1 0 11.82 -999 ? O3 SO4 D 712 >VAL~D 46 -11.06 77.17 129.35 -13.22 77.21 129.58 -12.14 77.19 129.46 3 0 8.79 -999 ? O1 SO4 D 712 >PRO~D 47 -9.28 73.29 128.30 -9.63 75.26 127.31 -9.45 74.28 127.80 3 0 4.97 -999 ? O1 SO4 D 712 >THR~D 48 -11.98 75.70 124.08 -13.86 74.88 124.76 -12.92 75.29 124.42 2 0 6.58 -999 ? O1 SO4 D 712 >GLN~D 49 -13.34 80.47 126.26 -13.58 81.61 128.05 -13.46 81.04 127.15 2 0 12.59 -999 ? O1 SO4 D 712 >MET?D 50 -7.82 79.46 124.67 -7.26 81.33 127.38 -7.54 80.40 126.02 2 0 10.74 -999 ? O3 SO4 D 712 >ASN~D 51 -7.99 75.81 121.43 -7.23 74.33 122.72 -7.61 75.07 122.08 2 0 -3.23 -999 ? O3 SO4 D 712s >ALA~D 52 -9.81 79.30 119.65 -11.28 79.49 120.00 -10.55 79.39 119.83 2 0 9.75 -999 ? O3 SO4 D 712 >ALA~D 53 -8.04 82.33 121.10 -7.94 82.62 122.59 -7.99 82.48 121.85 2 0 11.42 -999 ? O3 SO4 D 712 >LEU~D 54 -3.90 79.87 120.42 -1.75 79.62 120.35 -2.83 79.74 120.38 3 0 10.26 -999 ? O3 SO4 D 712 >LEU~D 55 -6.81 79.03 116.22 -6.22 76.95 116.39 -6.52 77.99 116.30 3 0 10.04 -999 ? O3 SO4 D 712 >SER~D 56 -7.89 83.29 115.86 -8.70 84.39 117.88 -8.29 83.84 116.87 2 0 14.40 -999 ? O3 SO4 D 712 >GLY~D 57 -5.16 85.66 117.01 -5.72 85.55 117.60 -5.44 85.61 117.31 1 0 16.06 -999 ? O3 SO4 D 712 >GLU.D 58 -9.03 86.49 120.39 -9.58 88.49 119.94 -9.31 87.49 120.17 2 0 17.75 -999 ? O3 SO4 D 712 >VAL.D 59 -3.64 85.33 122.25 -3.67 84.19 124.09 -3.65 84.76 123.17 3 0 14.07 -999 ? O3 SO4 D 712 >ASP.D 60 0.98 86.09 121.08 0.28 87.95 120.39 0.63 87.02 120.74 2 0 18.74 -999 ? O3 SO4 D 712 >ILE^D 61 2.34 82.18 123.66 3.37 81.95 124.57 2.85 82.06 124.11 3 0 15.02 -999 ? O3 SO4 D 712 >ALA^D 62 -0.94 79.36 125.06 -2.37 79.30 124.55 -1.65 79.33 124.81 2 0 9.62 -999 ? O3 SO4 D 712 >ASN.D 63 -0.02 75.87 128.26 -1.69 76.34 129.50 -0.85 76.10 128.88 2 0 9.71 -999 ? O3 SO4 D 712 >VAL.D 64 -2.45 73.80 124.56 -2.33 74.73 122.61 -2.39 74.26 123.59 3 0 5.99 -999 ? O3 SO4 D 712 >SER~D 65 -2.91 70.04 124.43 -5.00 69.77 123.24 -3.95 69.91 123.84 2 0 -2.69 -999 ? O4 SO4 D 712s >ALA~D 66 -0.55 67.86 122.40 0.04 66.55 122.87 -0.26 67.21 122.64 2 0 7.85 -999 ? O4 SO4 D 712 >VAL~D 67 -3.35 66.93 119.99 -5.01 65.51 120.06 -4.18 66.22 120.03 3 0 6.04 -999 ? O2 SO4 D 712 >GLU~D 68 -4.78 73.02 119.93 -6.60 73.16 118.83 -5.69 73.09 119.38 2 0 5.30 -999 ? O3 SO4 D 712 >PHE~D 69 1.97 71.25 119.04 4.49 71.61 117.89 3.23 71.43 118.46 3 0 11.99 -999 ? O3 SO4 D 712 >ILE~D 70 -0.22 66.79 116.72 0.21 65.49 116.97 0.00 66.14 116.85 3 0 10.93 -999 ? O2 SO4 D 712 >ARG~D 71 -6.45 67.15 115.05 -8.34 66.69 117.40 -7.39 66.92 116.22 2 0 6.05 -999 ? O2 SO4 D 712 >HIS~D 72 -4.15 73.63 114.65 -6.23 73.48 114.79 -5.19 73.55 114.72 3 0 9.55 -999 ? O3 SO4 D 712 >ALA.D 73 1.70 71.76 113.55 2.27 70.35 113.58 1.98 71.05 113.56 2 0 14.13 -999 ? O3 SO4 D 712 >ASP.D 74 0.65 73.17 109.04 -1.32 73.21 109.79 -0.34 73.19 109.42 2 0 15.35 -999 ? O3 SO4 D 712 >THR.D 75 1.02 76.87 111.48 -1.13 77.10 111.32 -0.06 76.98 111.40 2 0 15.11 -999 ? O3 SO4 D 712 >LEU^D 76 1.26 75.91 116.11 -0.50 77.00 116.75 0.38 76.46 116.43 3 0 11.95 -999 ? O3 SO4 D 712 >ALA^D 77 5.58 75.92 116.78 6.68 76.89 116.39 6.13 76.40 116.59 2 0 16.97 -999 ? O3 SO4 D 712 >ALA^D 78 6.07 74.87 120.39 5.60 73.49 120.77 5.84 74.18 120.58 2 0 13.67 -999 ? O3 SO4 D 712 >LEU.D 79 8.26 76.45 124.41 8.09 78.57 124.81 8.17 77.51 124.61 3 0 12.20 -999 ? O3 SO4 C 703 >PRO.D 80 12.91 75.43 123.01 11.14 74.07 123.05 12.03 74.75 123.03 3 0 11.64 -999 ? O3 SO4 C 703 >ASP.D 81 13.05 73.77 127.49 12.63 75.80 127.80 12.84 74.78 127.65 2 0 6.95 -999 ? O3 SO4 C 703 >PHE.D 82 8.29 75.57 129.05 9.49 77.28 130.91 8.89 76.42 129.98 3 0 8.07 -999 ? O3 SO4 C 703 >SER.D 83 5.72 70.48 128.57 7.22 68.59 128.93 6.47 69.54 128.75 2 0 11.75 -999 ? O4 SO4 C 703 >VAL^D 84 3.17 68.67 130.68 1.42 69.64 131.50 2.30 69.15 131.09 3 0 11.33 -999 ? O4 SO4 D 712 >ALA^D 85 4.15 65.01 130.46 5.27 64.85 129.43 4.71 64.93 129.95 2 0 13.92 -999 ? O4 SO4 D 712 >VAL^D 86 4.58 61.88 132.54 2.53 61.92 133.23 3.56 61.90 132.89 3 0 15.01 -999 ? O4 SO4 D 704 >LEU.D 87 7.46 58.17 132.86 8.61 56.56 132.01 8.03 57.36 132.43 3 0 15.72 -999 ? O4 SO4 D 704 >GLY.D 88 3.35 55.93 133.77 3.13 56.71 133.45 3.24 56.32 133.61 1 0 14.46 -999 ? O4 SO4 D 704 >PRO.D 89 1.01 56.49 137.44 0.76 56.88 135.26 0.88 56.68 136.35 3 0 12.36 -999 ? O4 SO4 D 704 >VAL.D 90 -0.95 60.86 135.19 -2.00 61.89 133.58 -1.47 61.37 134.38 3 0 13.59 -999 ? O4 SO4 D 712 >TYR.D 91 -2.10 59.99 139.53 -0.03 58.38 140.49 -1.07 59.19 140.01 3 0 9.26 -999 ? O3 SO4 D 704 >SER.D 92 -5.92 63.12 135.93 -4.33 64.93 135.37 -5.12 64.03 135.65 2 0 11.74 -999 ? O4 SO4 D 712 >VAL^D 93 -6.81 61.40 132.62 -5.65 61.87 130.82 -6.23 61.63 131.72 3 0 10.28 -999 ? O4 SO4 D 712 >ASN^D 94 -9.30 58.54 135.30 -7.69 59.44 136.39 -8.49 58.99 135.84 2 0 15.15 -999 ? O4 SO4 D 712 >LEU^D 95 -11.18 55.17 131.24 -12.69 54.42 129.88 -11.93 54.79 130.56 3 0 16.22 -999 ? O4 SO4 D 712 >PHE^D 96 -13.87 57.15 136.67 -12.28 59.10 137.90 -13.08 58.12 137.29 3 0 17.62 -999 ? O1 SO4 D 712 >HIS^D 97 -13.82 50.56 133.57 -11.87 49.89 133.98 -12.85 50.22 133.77 3 0 21.74 -999 ? O4 SO4 D 712 >THR.D 98 -17.90 49.25 136.26 -19.81 50.23 136.34 -18.85 49.74 136.30 2 0 25.24 -999 ? O1 SO4 D 712 >CYH.D 99 -16.93 46.31 134.03 -18.15 47.01 131.61 -17.54 46.66 132.82 2 0 25.67 -999 ? O1 SO4 D 712 >PRO~D 100 -14.86 42.92 132.38 -14.41 45.07 132.72 -14.63 43.99 132.55 3 0 27.39 -999 ? O4 SO4 D 712 >LEU~D 101 -11.35 47.61 129.05 -10.37 49.28 130.01 -10.86 48.45 129.53 3 0 21.58 -999 ? O4 SO4 D 712 >PRO~D 102 -11.73 43.33 127.54 -13.38 44.81 127.34 -12.55 44.07 127.44 3 0 25.82 -999 ? O4 SO4 D 712 >GLU~D 103 -17.18 41.83 129.22 -16.93 41.07 131.16 -17.05 41.45 130.19 2 0 30.44 -999 ? O4 SO4 D 712 >LEU~D 104 -16.25 48.74 128.00 -15.89 50.65 128.90 -16.07 49.70 128.45 3 0 21.65 -999 ? O2 SO4 D 712 >ARG.D 105 -21.91 45.71 125.11 -23.17 45.61 122.30 -22.54 45.66 123.71 2 0 27.77 -999 ? O2 SO4 D 712 >ARG^D 106 -24.20 52.85 125.34 -26.13 54.60 126.97 -25.16 53.72 126.15 2 0 23.04 -999 ? O1 SO4 D 712 >VAL^D 107 -18.70 55.49 127.37 -16.55 55.18 127.31 -17.62 55.34 127.34 3 0 17.17 -999 ? O2 SO4 D 712 >ALA^D 108 -19.56 59.07 128.32 -20.35 59.41 129.58 -19.95 59.24 128.95 2 0 16.11 -999 ? O1 SO4 D 712 >LEU^D 109 -16.97 62.09 125.67 -16.19 60.54 124.36 -16.58 61.32 125.02 3 0 11.45 -999 ? O2 SO4 D 712 >THR.D 110 -17.28 64.41 129.90 -16.35 64.68 131.84 -16.81 64.55 130.87 2 0 11.27 -999 ? O1 SO4 D 712 >SER.D 111 -15.87 67.47 128.10 -14.58 67.36 130.15 -15.23 67.41 129.12 2 0 7.91 -999 ? O1 SO4 D 712 >GLN.D 112 -17.21 70.76 124.73 -17.49 71.86 126.52 -17.35 71.31 125.63 2 0 8.53 -999 ? O1 SO4 D 712 >SER~D 113 -11.57 68.13 125.17 -9.71 67.09 126.33 -10.64 67.61 125.75 2 0 -3.38 -999 ? O1 SO4 D 712s >ALA~D 114 -10.02 66.52 122.11 -9.62 67.30 120.86 -9.82 66.91 121.48 2 0 -2.99 -999 ? O2 SO4 D 712s >MET?D 115 -6.88 65.47 123.99 -3.43 65.36 124.34 -5.15 65.42 124.17 2 0 -5.32 -999 ? O4 SO4 D 712s >SER~D 116 -8.86 63.02 126.08 -10.98 64.13 126.49 -9.92 63.57 126.29 2 0 6.46 -999 ? O1 SO4 D 712 >VAL~D 117 -10.91 61.35 123.35 -12.42 62.67 122.46 -11.66 62.01 122.91 3 0 7.85 -999 ? O2 SO4 D 712 >ALA~D 118 -8.00 61.20 120.92 -7.06 62.33 120.53 -7.53 61.77 120.72 2 0 7.44 -999 ? O2 SO4 D 712 >LEU~D 119 -5.31 59.73 124.70 -3.57 58.83 125.61 -4.44 59.28 125.15 3 0 10.25 -999 ? O4 SO4 D 712 >LEU~D 120 -10.23 57.59 125.05 -11.67 56.25 125.97 -10.95 56.92 125.51 3 0 12.81 -999 ? O2 SO4 D 712 >GLU~D 121 -11.65 57.69 120.23 -12.70 58.67 118.71 -12.17 58.18 119.47 2 0 12.07 -999 ? O2 SO4 D 712 >VAL~D 122 -6.16 55.40 119.93 -4.25 56.38 119.57 -5.20 55.89 119.75 3 0 14.11 -999 ? O2 SO4 D 712 >LEU~D 123 -6.07 53.47 124.38 -4.32 54.12 125.48 -5.19 53.79 124.93 3 0 15.50 -999 ? O4 SO4 D 712 >LEU~D 124 -10.85 52.22 122.33 -12.12 52.61 124.04 -11.48 52.41 123.18 3 0 17.07 -999 ? O2 SO4 D 712 >ARG~D 125 -9.38 53.55 116.21 -10.43 56.26 115.26 -9.90 54.90 115.73 2 0 15.16 -999 ? O2 SO4 D 712 >GLN~D 126 -3.24 50.52 119.83 -1.84 49.19 118.92 -2.54 49.86 119.38 2 0 21.47 -999 ? O4 SO4 D 712 >LYS~D 127 -7.39 46.65 121.72 -6.36 48.15 127.74 -6.88 47.40 124.73 2 0 21.23 -999 ? O4 SO4 D 712 >GLY.D 128 -9.85 46.23 118.87 -9.99 46.53 119.62 -9.92 46.38 119.25 1 0 23.38 -999 ? O2 SO4 D 712 >LEU.D 129 -12.29 47.94 122.64 -11.97 46.48 124.20 -12.13 47.21 123.42 3 0 22.31 -999 ? O2 SO4 D 712 >SER.D 130 -15.37 49.76 119.91 -16.22 48.09 118.36 -15.80 48.92 119.14 2 0 22.93 -999 ? O2 SO4 D 712 >PRO.D 131 -16.12 51.53 123.85 -17.29 50.60 122.22 -16.71 51.06 123.04 3 0 19.90 -999 ? O2 SO4 D 712 >VAL^D 132 -20.17 53.68 121.62 -22.32 54.02 121.93 -21.24 53.85 121.77 3 0 19.96 -999 ? O2 SO4 D 712 >LEU^D 133 -17.46 57.48 122.43 -15.70 56.21 122.30 -16.58 56.85 122.36 3 0 14.75 -999 ? O2 SO4 D 712 >GLU^D 134 -23.21 58.78 124.52 -25.26 58.22 124.25 -24.23 58.50 124.38 2 0 19.98 -999 ? O1 SO4 D 712 >ARG^D 135 -18.45 65.36 124.27 -19.51 67.31 126.41 -18.98 66.33 125.34 2 0 10.73 -999 ? O1 SO4 D 712 >ALA.D 136 -22.68 63.65 128.42 -23.04 62.25 128.91 -22.86 62.95 128.66 2 0 16.36 -999 ? O1 SO4 D 712 >GLU.D 137 -21.33 68.33 131.61 -19.45 67.67 130.86 -20.39 68.00 131.23 2 0 12.01 -999 ? O1 SO4 D 712 >GLY.D 138 -21.54 64.82 135.04 -20.83 64.76 134.66 -21.18 64.79 134.85 1 0 16.73 -999 ? O1 SO4 D 712 >THR~D 139 -19.23 63.19 137.55 -20.06 63.47 139.50 -19.65 63.33 138.52 2 0 19.27 -999 ? O1 SO4 D 712 >ALA~D 140 -17.79 59.74 136.95 -16.37 59.30 137.30 -17.08 59.52 137.13 2 0 17.88 -999 ? O1 SO4 D 712 >GLU~D 141 -18.95 57.46 141.81 -18.05 58.11 143.62 -18.50 57.79 142.71 2 0 21.38 -999 ? O3 SO4 D 704 >SER~D 142 -23.28 59.94 138.55 -22.92 62.11 137.52 -23.10 61.03 138.04 2 0 20.19 -999 ? O1 SO4 D 712 >LEU~D 143 -21.92 59.67 133.90 -22.22 61.53 132.84 -22.07 60.60 133.37 3 0 18.04 -999 ? O1 SO4 D 712 >LEU~D 144 -20.63 55.18 136.67 -18.80 54.37 135.87 -19.72 54.78 136.27 3 0 21.75 -999 ? O1 SO4 D 712 >ALA.D 145 -25.17 55.31 137.60 -25.34 55.97 138.96 -25.25 55.64 138.28 2 0 25.59 -999 ? O1 SO4 D 712 >ALA.D 146 -27.03 56.87 134.67 -26.90 58.38 134.44 -26.96 57.63 134.55 2 0 23.21 -999 ? O1 SO4 D 712 >GLY.D 147 -26.61 54.03 132.20 -26.00 54.40 132.40 -26.31 54.22 132.30 1 0 24.76 -999 ? O1 SO4 D 712 >TYR.D 148 -22.84 56.61 130.35 -23.88 58.45 128.54 -23.36 57.53 129.45 3 0 19.44 -999 ? O1 SO4 D 712 >ASP.D 149 -20.52 50.09 131.49 -20.64 50.11 129.38 -20.58 50.10 130.44 2 0 23.47 -999 ? O1 SO4 D 712 >GLY^D 150 -17.59 53.86 131.38 -18.31 54.30 131.38 -17.95 54.08 131.38 1 0 19.38 -999 ? O1 SO4 D 712 >VAL^D 151 -16.86 57.56 131.90 -18.26 58.59 133.22 -17.56 58.08 132.56 3 0 16.49 -999 ? O1 SO4 D 712 >LEU^D 152 -13.50 59.69 129.16 -11.50 60.28 128.53 -12.50 59.99 128.84 3 0 11.35 -999 ? O1 SO4 D 712 >ARG^D 153 -15.43 62.53 135.38 -16.33 65.43 135.81 -15.88 63.98 135.60 2 0 13.75 -999 ? O1 SO4 D 712 >ILE^D 154 -9.32 65.13 131.21 -9.81 65.54 130.68 -9.57 65.34 130.95 3 0 7.66 -999 ? O4 SO4 D 712 >GLY~D 155 -8.41 67.59 134.79 -8.54 66.89 135.13 -8.47 67.24 134.96 1 0 10.16 -999 ? O1 SO4 D 712 >ASP~D 156 -8.96 69.84 139.04 -7.22 71.07 138.85 -8.09 70.46 138.94 2 0 14.02 -999 ? O1 SO4 D 712 >ASP~D 157 -13.43 67.03 137.84 -14.16 68.98 138.14 -13.80 68.00 137.99 2 0 14.06 -999 ? O1 SO4 D 712 >ALA~D 158 -10.57 63.66 137.16 -9.77 63.62 135.86 -10.17 63.64 136.51 2 0 12.67 -999 ? O4 SO4 D 712 >LEU~D 159 -6.94 64.87 140.17 -5.12 64.55 141.30 -6.03 64.71 140.74 3 0 13.12 -999 ? O3 SO4 D 704 >ARG~D 160 -11.61 67.63 143.51 -14.52 68.40 142.99 -13.06 68.01 143.25 2 0 18.82 -999 ? O1 SO4 D 712 >GLU~D 161 -14.63 63.02 140.45 -15.72 63.52 138.72 -15.18 63.27 139.59 2 0 16.55 -999 ? O1 SO4 D 712 >TRP~D 162 -7.35 57.15 140.71 -4.86 58.98 143.16 -6.10 58.06 141.94 3 0 11.01 -999 ? O3 SO4 D 704 >TYR~D 163 -8.04 60.90 146.75 -7.12 60.59 149.38 -7.58 60.75 148.06 3 0 10.54 -999 ? O3 SO4 D 704 >GLY~D 164 -12.74 59.61 145.91 -12.30 59.03 145.50 -12.52 59.32 145.71 1 0 15.73 -999 ? O3 SO4 D 704 >VAL~D 165 -12.87 56.10 144.48 -13.57 55.44 142.51 -13.22 55.77 143.50 3 0 16.99 -999 ? O3 SO4 D 704 >VAL~D 166 -9.52 54.47 145.32 -8.24 54.77 143.58 -8.88 54.62 144.45 3 0 12.98 -999 ? O3 SO4 D 704 >GLY~D 167 -8.81 56.48 148.46 -9.42 55.94 148.41 -9.12 56.21 148.43 1 0 11.79 -999 ? O3 SO4 D 704 >PRO.D 168 -9.26 56.68 153.19 -8.77 56.83 151.03 -9.01 56.75 152.11 3 0 12.50 -999 ? O3 SO4 D 704 >LEU.D 169 -3.72 58.47 150.95 -2.03 57.99 149.71 -2.87 58.23 150.33 3 0 5.97 -999 ? O3 SO4 D 704 >THR.D 170 -2.99 56.19 154.93 -3.41 54.06 154.91 -3.20 55.13 154.92 2 0 10.10 -999 ? O3 SO4 D 704 >PRO.D 171 -0.75 57.13 158.51 -0.38 57.26 156.32 -0.57 57.19 157.41 3 0 9.34 -999 ? O2 SO4 D 704 >GLU.D 172 0.52 52.02 156.41 -1.31 52.87 157.03 -0.39 52.45 156.72 2 0 11.00 -999 ? O2 SO4 D 704 >ARG.D 173 0.55 50.73 151.10 -0.78 48.85 153.16 -0.12 49.79 152.13 2 0 11.53 -999 ? O3 SO4 D 704 >THR~D 174 2.12 55.38 149.52 3.65 54.89 148.06 2.89 55.14 148.79 2 0 -3.97 -999 ? O3 SO4 D 704s >MET?D 175 0.02 56.94 146.75 -1.00 60.68 144.82 -0.49 58.81 145.78 2 0 -5.56 -999 ? O3 SO4 D 704s >THR~D 176 1.99 54.94 144.18 4.08 54.42 143.92 3.03 54.68 144.05 2 0 6.39 -999 ? O3 SO4 D 704 >SER~D 177 0.59 51.79 145.84 1.01 51.86 148.24 0.80 51.83 147.04 2 0 7.11 -999 ? O3 SO4 D 704 >LEU~D 178 -3.44 54.35 145.83 -4.40 55.54 147.37 -3.92 54.95 146.60 3 0 7.91 -999 ? O3 SO4 D 704 >PRO.D 179 -7.01 51.19 146.34 -5.25 50.91 145.00 -6.13 51.05 145.67 3 0 12.08 -999 ? O3 SO4 D 704 >HIS.D 180 -5.26 50.25 139.39 -3.52 51.00 138.48 -4.39 50.62 138.94 3 0 14.40 -999 ? O3 SO4 D 704 >THR^D 181 -10.66 49.81 141.99 -11.49 48.08 141.00 -11.08 48.94 141.49 2 0 19.30 -999 ? O3 SO4 D 704 >GLY^D 182 -13.09 51.06 144.59 -13.54 50.84 143.91 -13.31 50.95 144.25 1 0 18.04 -999 ? O3 SO4 D 704 >ARG.D 183 -17.75 53.23 147.76 -16.85 55.66 146.13 -17.30 54.44 146.94 2 0 19.99 -999 ? O3 SO4 D 704 >GLY.D 184 -17.10 48.35 142.22 -16.70 49.05 142.28 -16.90 48.70 142.25 1 0 23.26 -999 ? O3 SO4 D 704 >ILE^D 185 -15.81 52.57 140.54 -16.58 53.81 140.16 -16.20 53.19 140.35 3 0 21.35 -999 ? O3 SO4 D 704 >THR^D 186 -12.20 50.67 138.29 -11.45 48.80 137.51 -11.83 49.74 137.90 2 0 20.50 -999 ? O3 SO4 D 704 >VAL^D 187 -10.09 53.69 137.31 -9.96 55.45 138.55 -10.02 54.57 137.93 3 0 17.07 -999 ? O3 SO4 D 704 >THR^D 188 -8.01 53.18 134.18 -8.27 51.59 132.73 -8.14 52.38 133.46 2 0 19.32 -999 ? O4 SO4 D 712 >ASP^D 189 -4.03 55.72 134.76 -2.95 57.49 134.70 -3.49 56.61 134.73 2 0 14.92 -999 ? O3 SO4 D 704 >LEU~D 190 -5.47 57.44 129.23 -7.53 57.08 128.62 -6.50 57.26 128.92 3 0 12.62 -999 ? O4 SO4 D 712 >ALA~D 191 -1.09 57.57 130.55 -0.56 58.63 131.50 -0.82 58.10 131.02 2 0 14.11 -999 ? O4 SO4 D 712 >GLN~D 192 -0.78 52.31 133.85 1.32 52.09 134.07 0.27 52.20 133.96 2 0 15.89 -999 ? O3 SO4 D 704 >GLU~D 193 -4.66 52.09 129.80 -4.42 49.98 130.04 -4.54 51.03 129.92 2 0 20.08 -999 ? O4 SO4 D 712 >TRP~D 194 2.52 56.95 126.20 1.33 56.62 122.48 1.93 56.79 124.34 3 0 15.34 -999 ? O4 SO4 D 712 >PHE~D 195 4.81 52.59 130.89 7.09 51.05 131.48 5.95 51.82 131.18 3 0 18.27 -999 ? O4 SO4 D 704 >ASP~D 196 0.68 48.99 129.50 0.74 48.72 131.61 0.71 48.85 130.56 2 0 19.68 -999 ? O3 SO4 D 704 >LEU~D 197 0.49 50.81 124.52 -0.13 50.58 122.45 0.18 50.69 123.48 3 0 19.91 -999 ? O4 SO4 D 712 >THR~D 198 4.85 51.90 124.27 4.02 53.87 123.90 4.44 52.88 124.09 2 0 18.95 -999 ? O4 SO4 D 712 >GLY~D 199 7.06 51.82 127.35 6.78 52.50 126.91 6.92 52.16 127.13 1 0 21.87 -999 ? O4 SO4 D 704 >HIS.D 200 8.55 55.16 124.50 9.82 54.03 123.27 9.19 54.59 123.89 3 0 21.89 -999 ? O4 SO4 D 712 >PRO.D 201 8.60 59.09 128.69 6.62 58.27 128.05 7.61 58.68 128.37 3 0 18.43 -999 ? O4 SO4 D 712 >PHE^D 202 0.79 60.53 126.45 -1.01 61.38 124.47 -0.11 60.96 125.46 3 0 10.82 -999 ? O4 SO4 D 712 >THR^D 203 3.15 64.43 126.53 4.64 65.68 125.61 3.89 65.06 126.07 2 0 12.29 -999 ? O4 SO4 D 712 >PHE^D 204 -1.29 64.37 128.97 -1.95 61.73 129.60 -1.62 63.05 129.28 3 0 9.38 -999 ? O4 SO4 D 712 >ALA^D 205 0.53 69.54 126.48 -0.30 70.34 127.50 0.12 69.94 126.99 2 0 7.43 -999 ? O4 SO4 D 712 >VAL.D 206 3.01 72.04 125.11 3.18 71.19 123.09 3.09 71.62 124.10 3 0 10.52 -999 ? O4 SO4 D 712 >TRP.D 207 3.30 77.99 127.62 3.36 74.97 130.16 3.33 76.48 128.89 3 0 13.16 -999 ? O3 SO4 D 712 >ALA^D 208 2.43 76.84 121.32 1.46 75.93 120.58 1.95 76.38 120.95 2 0 10.63 -999 ? O3 SO4 D 712 >TYR^D 209 4.97 80.43 119.55 7.55 79.48 119.01 6.26 79.95 119.28 3 0 16.92 -999 ? O3 SO4 D 712 >ARG^D 210 -0.86 83.01 114.36 -1.34 84.12 117.20 -1.10 83.57 115.78 2 0 15.69 -999 ? O3 SO4 D 712 >LYS.D 211 5.49 80.09 113.78 5.48 74.61 110.63 5.49 77.35 112.20 2 0 18.76 -999 ? O3 SO4 D 712 >ASP.D 212 5.23 84.28 111.35 3.16 84.60 111.71 4.19 84.44 111.53 2 0 20.89 -999 ? O3 SO4 D 712 >ASN.D 213 3.59 85.60 116.11 3.19 86.95 117.71 3.39 86.27 116.91 2 0 19.94 -999 ? O3 SO4 D 712 >PRO.D 214 9.08 83.83 116.41 7.37 84.24 117.77 8.23 84.04 117.09 3 0 20.14 -999 ? O3 SO4 C 703 >PRO.D 215 8.04 82.70 122.49 7.62 84.60 121.43 7.83 83.65 121.96 3 0 16.31 -999 ? O3 SO4 C 703 >PRO~D 216 7.93 88.37 124.75 9.27 87.24 123.37 8.60 87.81 124.06 3 0 16.98 -999 ? O3 SO4 C 703 >ALA~D 217 13.02 86.56 125.34 14.41 87.16 125.06 13.72 86.86 125.20 2 0 14.27 -999 ? O3 SO4 C 703 >ALA~D 218 11.87 88.29 128.54 11.39 89.72 128.65 11.63 89.01 128.59 2 0 15.32 -999 ? O3 SO4 C 703 >LEU~D 219 7.76 85.86 127.61 5.78 85.12 128.12 6.77 85.49 127.86 3 0 14.46 -999 ? O3 SO4 C 703 >LEU~D 220 11.85 82.42 127.15 10.99 81.67 125.32 11.42 82.04 126.23 3 0 10.72 -999 ? O3 SO4 C 703 >GLN~D 221 15.20 85.01 132.30 16.59 86.61 132.31 15.90 85.81 132.31 2 0 10.68 -999 ? O3 SO4 C 703 >ALA~D 222 10.32 84.82 133.21 9.21 85.79 132.80 9.76 85.31 133.01 2 0 11.87 -999 ? O3 SO4 C 703 >MET?D 223 8.88 81.37 132.67 6.50 80.96 129.12 7.69 81.16 130.89 2 0 11.65 -999 ? O3 SO4 C 703 >ARG~D 224 14.07 79.24 130.07 14.15 79.27 126.99 14.11 79.25 128.53 2 0 7.83 -999 ? O3 SO4 C 703 >GLU~D 225 14.24 83.25 136.23 14.42 85.35 135.93 14.33 84.30 136.08 2 0 9.61 -999 ? O3 SO4 C 703 >ALA~D 226 9.00 80.75 137.71 7.74 81.15 136.94 8.37 80.95 137.32 2 0 10.10 -999 ? O3 SO4 C 703 >ARG~D 227 9.96 74.34 134.31 11.44 74.59 131.65 10.70 74.46 132.98 2 0 5.25 -999 ? O3 SO4 C 703 >ARG~D 228 16.06 78.29 137.88 16.19 79.70 135.16 16.12 79.00 136.52 2 0 -3.85 -999 ? O3 SO4 C 703s >ARG~D 229 10.48 82.45 142.32 9.99 83.69 139.56 10.24 83.07 140.94 2 0 11.19 -999 ? O3 SO4 C 703 >GLY~D 230 7.76 76.14 141.73 8.56 75.97 141.77 8.16 76.06 141.75 1 0 10.32 -999 ? O4 SO4 C 703 >ILE~D 231 10.78 72.57 140.31 11.28 71.64 139.32 11.03 72.10 139.82 3 0 6.72 -999 ? O4 SO4 C 703 >GLY~D 232 11.92 74.23 144.40 11.11 74.20 144.40 11.52 74.21 144.40 1 0 9.87 -999 ? O4 SO4 C 703 >HIS~D 233 9.85 76.90 147.20 11.67 77.93 147.30 10.76 77.41 147.25 3 0 13.06 -999 ? O2 SO4 C 703 >LEU~D 234 6.81 70.44 145.35 7.59 69.94 143.40 7.20 70.19 144.38 3 0 11.25 -999 ? O1 SO4 D 704 >ALA~D 235 4.98 71.63 149.24 5.76 71.47 150.54 5.37 71.55 149.89 2 0 10.97 -999 ? O1 SO4 D 704 >GLU~D 236 4.57 77.84 149.36 6.07 79.31 149.67 5.32 78.58 149.51 2 0 17.96 -999 ? O2 SO4 C 703 >VAL~D 237 2.62 75.00 145.71 3.37 75.08 143.65 2.99 75.04 144.68 3 0 15.05 -999 ? O1 SO4 D 704 >SER~D 238 0.70 71.87 146.65 2.17 70.02 146.15 1.43 70.94 146.40 2 0 9.91 -999 ? O1 SO4 D 704 >GLN~D 239 -1.32 74.22 152.07 -2.12 72.46 153.01 -1.72 73.34 152.54 2 0 13.53 -999 ? O1 SO4 D 704 >ARG~D 240 -0.10 78.57 147.40 2.06 78.92 145.25 0.98 78.75 146.32 2 0 17.46 -999 ? O4 SO4 C 703 >HIS~D 241 -3.01 74.40 143.20 -2.64 76.03 141.92 -2.82 75.21 142.56 3 0 17.24 -999 ? O1 SO4 D 704 >ALA~D 242 -4.98 70.87 147.63 -4.01 70.30 148.64 -4.49 70.58 148.13 2 0 12.24 -999 ? O1 SO4 D 704 >GLU~D 243 -5.51 74.21 151.10 -4.66 75.99 151.89 -5.08 75.10 151.49 2 0 17.52 -999 ? O1 SO4 D 704 >LYS~D 244 -9.18 74.29 146.57 -6.20 78.99 143.41 -7.69 76.64 144.99 2 0 20.63 -999 ? O1 SO4 D 712 >LEU~D 245 -8.51 69.93 144.56 -7.85 70.45 142.58 -8.18 70.19 143.57 3 0 16.20 -999 ? O1 SO4 D 704 >GLY~D 246 -10.37 69.27 148.76 -9.75 69.03 148.26 -10.06 69.15 148.51 1 0 16.41 -999 ? O1 SO4 D 704 >LEU.D 247 -6.86 66.54 147.19 -7.75 65.59 145.44 -7.30 66.07 146.31 3 0 12.55 -999 ? O1 SO4 D 704 >PRO~D 248 -5.76 63.78 151.18 -5.24 65.85 150.54 -5.50 64.81 150.86 3 0 10.11 -999 ? O1 SO4 D 704 >GLU~D 249 0.40 69.60 151.08 2.11 68.48 150.46 1.25 69.04 150.77 2 0 7.94 -999 ? O1 SO4 D 704 >ARG~D 250 -0.14 61.78 152.11 0.84 58.89 151.82 0.35 60.34 151.97 2 0 -3.90 -999 ? O3 SO4 D 704s >VAL~D 251 -1.79 63.83 146.96 -3.75 62.91 146.75 -2.77 63.37 146.85 3 0 7.38 -999 ? O1 SO4 D 704 >VAL~D 252 -1.37 67.07 145.03 -2.33 69.03 144.98 -1.85 68.05 145.00 3 0 10.12 -999 ? O1 SO4 D 704 >GLN~D 253 4.45 67.26 147.27 5.34 67.20 149.20 4.89 67.23 148.23 2 0 6.65 -999 ? O1 SO4 D 704 >HIS~D 254 3.27 61.06 144.09 4.42 59.73 142.95 3.85 60.39 143.52 3 0 4.34 -999 ? O4 SO4 D 704 >TYR~D 255 -1.30 65.54 140.46 -2.61 66.36 138.10 -1.95 65.95 139.28 3 0 12.52 -999 ? O4 SO4 D 704 >LEU~D 256 3.06 68.85 141.57 1.56 70.39 141.35 2.31 69.62 141.46 3 0 11.96 -999 ? O1 SO4 D 704 >TRP~D 257 7.73 62.76 142.42 11.23 64.53 142.60 9.48 63.64 142.51 3 0 7.99 -999 ? O4 SO4 D 704 >ASN~D 258 3.97 62.28 139.16 3.96 60.57 137.90 3.96 61.43 138.53 2 0 9.86 -999 ? O4 SO4 D 704 >PHE.D 259 2.76 66.68 135.86 0.03 66.10 135.56 1.39 66.39 135.71 3 0 14.13 -999 ? O4 SO4 D 712 >ARG.D 260 8.77 62.38 132.35 11.68 62.83 131.54 10.23 62.60 131.94 2 0 12.44 -999 ? O4 SO4 C 703 >TYR.D 261 6.87 70.51 134.63 4.76 70.33 136.47 5.81 70.42 135.55 3 0 10.36 -999 ? O4 SO4 C 703 >HIS.D 262 12.74 70.60 132.17 12.90 71.56 134.03 12.82 71.08 133.10 3 0 -4.54 -999 ? O4 SO4 C 703s >LEU.D 263 9.59 69.66 126.12 8.38 69.56 124.33 8.99 69.61 125.23 3 0 12.72 -999 ? O4 SO4 C 703 >GLU~D 264 14.11 66.80 129.25 14.90 65.93 131.02 14.51 66.36 130.13 2 0 9.18 -999 ? O4 SO4 C 703 >ALA~D 265 13.97 63.64 124.36 15.36 63.03 124.11 14.66 63.34 124.24 2 0 15.24 -999 ? O1 SO4 C 703 >PRO~D 266 13.72 60.79 127.68 12.46 61.42 125.94 13.09 61.10 126.81 3 0 15.64 -999 ? O4 SO4 C 703 >ASP~D 267 8.83 64.49 126.86 9.50 64.29 128.85 9.16 64.39 127.85 2 0 13.12 -999 ? O4 SO4 C 703 >ARG~D 268 11.33 67.26 122.23 13.32 69.09 120.81 12.32 68.17 121.52 2 0 14.89 -999 ? O1 SO4 C 703 >LEU~D 269 10.54 59.42 122.14 11.02 57.44 121.37 10.78 58.43 121.75 3 0 21.09 -999 ? O4 SO4 D 712 >GLY~D 270 6.30 59.83 123.16 6.51 60.44 122.63 6.40 60.14 122.90 1 0 16.43 -999 ? O4 SO4 D 712 >LEU~D 271 5.45 64.35 121.60 4.32 66.17 121.27 4.89 65.26 121.43 3 0 13.06 -999 ? O4 SO4 D 712 >ARG~D 272 9.15 62.87 116.19 11.10 63.34 118.51 10.13 63.10 117.35 2 0 20.13 -999 ? O1 SO4 C 703 >GLU~D 273 5.68 56.09 119.66 7.04 55.45 121.14 6.36 55.77 120.40 2 0 20.05 -999 ? O4 SO4 D 712 >PHE~D 274 -0.43 60.91 120.79 -3.11 61.69 120.86 -1.77 61.30 120.83 3 0 10.30 -999 ? O4 SO4 D 712 >ALA~D 275 1.32 62.04 116.69 2.43 63.04 116.40 1.88 62.54 116.54 2 0 14.11 -999 ? O4 SO4 D 712 >ASP~D 276 3.07 58.24 114.16 4.87 59.24 113.62 3.97 58.74 113.89 2 0 19.14 -999 ? O2 SO4 D 712 >LEU~D 277 -1.00 56.38 117.00 -0.56 54.36 117.62 -0.78 55.37 117.31 3 0 16.85 -999 ? O2 SO4 D 712 >ALA~D 278 -3.51 59.79 116.20 -3.56 60.57 117.52 -3.54 60.18 116.86 2 0 11.35 -999 ? O2 SO4 D 712 >VAL~D 279 -2.73 62.06 113.25 -2.95 64.16 113.74 -2.84 63.11 113.49 3 0 12.59 -999 ? O2 SO4 D 712 >PRO.D 280 -3.27 58.90 110.47 -1.56 60.20 111.05 -2.41 59.55 110.76 3 0 16.69 -999 ? O2 SO4 D 712 >GLY.D 281 0.49 62.22 107.93 0.39 62.45 108.71 0.44 62.34 108.32 1 0 18.83 -999 ? O2 SO4 D 712 >HIS.D 282 1.93 64.42 112.39 3.61 63.33 113.02 2.77 63.88 112.70 3 0 16.15 -999 ? O2 SO4 D 712 >ALA.D 283 2.87 68.15 109.66 2.41 69.60 109.68 2.64 68.87 109.67 2 0 17.18 -999 ? O2 SO4 D 712 >GLU.D 284 8.90 68.62 111.19 10.57 69.38 110.09 9.74 69.00 110.64 2 0 22.74 -999 ? O3 SO4 D 712 >LEU.D 285 6.25 68.19 115.96 4.53 66.90 116.26 5.39 67.55 116.11 3 0 15.31 -999 ? O4 SO4 D 712 >THR.D 286 8.79 72.06 115.17 8.29 73.11 113.34 8.54 72.59 114.25 2 0 19.03 -999 ? O3 SO4 D 712 >PHE.D 287 10.01 71.56 119.35 8.53 69.18 119.41 9.27 70.37 119.38 3 0 16.97 -999 ? O3 SO4 C 703 >PRO.E 16 3.79 -16.08 112.42 5.74 -15.22 111.73 4.77 -15.65 112.08 3 0 25.01 -999 ? O4 SO4 E 713 >TYR.E 17 7.68 -9.32 110.73 8.04 -6.77 111.84 7.86 -8.04 111.28 3 0 19.79 -999 ? O4 SO4 E 713 >ARG.E 18 0.55 -11.08 111.36 1.02 -10.65 114.36 0.79 -10.86 112.86 2 0 19.72 -999 ? O4 SO4 E 713 >ALA^E 19 2.92 -6.29 106.99 4.05 -6.22 105.98 3.48 -6.26 106.48 2 0 16.10 -999 ? O4 SO4 E 713 >GLY^E 20 0.07 -4.03 105.96 0.85 -3.70 105.82 0.46 -3.87 105.89 1 0 12.45 -999 ? O4 SO4 E 713 >TRP^E 21 3.01 -4.46 101.13 5.39 -3.16 103.99 4.20 -3.81 102.56 3 0 15.16 -999 ? O4 SO4 E 713 >ILE.E 22 -1.59 2.30 102.65 -2.40 3.12 103.60 -1.99 2.71 103.12 3 0 7.38 -999 ? O4 SO4 E 713 >HIS.E 23 -0.13 -1.50 97.14 1.56 -2.67 96.72 0.71 -2.09 96.93 3 0 15.66 -999 ? O4 SO4 E 713 >PHE~E 24 -1.65 5.56 98.71 -1.75 5.76 101.51 -1.70 5.66 100.11 3 0 8.27 -999 ? O3 SO4 E 713 >THR~E 25 0.51 5.33 93.48 -0.20 6.12 91.60 0.15 5.73 92.54 2 0 15.54 -999 ? O2 SO4 E 705 >ASN~E 26 2.78 8.50 96.47 1.74 7.91 98.24 2.26 8.20 97.36 2 0 10.56 -999 ? O3 SO4 E 713 >VAL~E 27 4.68 4.21 96.98 3.45 3.82 98.75 4.06 4.01 97.86 3 0 13.27 -999 ? O3 SO4 E 713 >ALA~E 28 4.80 2.15 93.76 4.18 2.57 92.44 4.49 2.36 93.10 2 0 15.72 -999 ? O3 SO4 F 706 >PRO~E 29 8.03 4.92 92.86 7.84 2.75 93.34 7.94 3.84 93.10 3 0 11.95 -999 ? O3 SO4 F 706 >ILE~E 30 8.88 1.60 97.90 9.47 2.22 99.08 9.18 1.91 98.49 3 0 10.02 -999 ? O3 SO4 F 706 >LEU~E 31 4.93 -1.45 97.35 4.78 -1.24 99.49 4.85 -1.34 98.42 3 0 14.97 -999 ? O3 SO4 F 706 >ASP~E 32 5.53 -1.73 91.86 3.70 -0.70 91.61 4.62 -1.21 91.74 2 0 16.92 -999 ? O3 SO4 F 706 >SER.E 33 8.48 -5.02 92.77 10.77 -4.21 92.61 9.63 -4.62 92.69 2 0 12.21 -999 ? O3 SO4 F 706 >LEU.E 34 8.19 -5.29 97.60 8.82 -5.45 99.66 8.51 -5.37 98.63 3 0 13.72 -999 ? O3 SO4 F 706 >GLU.E 35 10.33 -10.05 94.62 11.88 -10.71 93.35 11.11 -10.38 93.99 2 0 16.19 -999 ? O2 SO4 F 706 >LEU.E 36 7.26 -10.87 101.05 5.88 -9.27 101.49 6.57 -10.07 101.27 3 0 18.31 -999 ? O2 SO4 F 706 >PRO.E 37 11.53 -10.99 103.76 10.97 -12.14 101.94 11.25 -11.57 102.85 3 0 16.65 -999 ? O2 SO4 F 706 >PRO.E 38 13.06 -16.53 103.56 11.08 -15.52 103.34 12.07 -16.03 103.45 3 0 20.21 -999 ? O2 SO4 F 706 >GLY.E 39 8.98 -15.68 107.00 8.64 -15.27 106.39 8.81 -15.48 106.69 1 0 22.36 -999 ? O2 SO4 F 706 >VAL.E 40 7.15 -12.41 106.38 8.64 -10.91 105.80 7.90 -11.66 106.09 3 0 19.65 -999 ? O2 SO4 F 706 >THR.E 41 3.77 -11.98 104.70 2.76 -13.53 105.77 3.26 -12.75 105.24 2 0 22.21 -999 ? O4 SO4 E 713 >ALA.E 42 1.59 -8.97 103.91 2.43 -8.08 103.01 2.01 -8.52 103.46 2 0 17.67 -999 ? O4 SO4 E 713 >ILE^E 43 -2.85 -7.91 104.41 -3.10 -8.36 105.78 -2.97 -8.14 105.09 3 0 15.94 -999 ? O4 SO4 E 713 >THR^E 44 -3.38 -4.45 101.68 -3.15 -4.07 99.57 -3.27 -4.26 100.62 2 0 14.52 -999 ? O4 SO4 E 713 >GLY.E 45 -6.23 -2.22 102.80 -5.58 -1.75 102.47 -5.90 -1.98 102.64 1 0 11.34 -999 ? O4 SO4 E 713 >VAL~E 46 -7.10 1.45 103.30 -9.18 1.68 102.75 -8.14 1.56 103.03 3 0 8.89 -999 ? O4 SO4 E 713 >PRO~E 47 -5.31 5.35 104.05 -5.70 3.50 105.24 -5.51 4.42 104.65 3 0 4.99 -999 ? O4 SO4 E 713 >THR~E 48 -8.10 3.44 108.52 -10.14 4.14 108.73 -9.12 3.79 108.62 2 0 6.49 -999 ? O2 SO4 E 713 >GLN~E 49 -8.93 -2.65 108.43 -10.58 -2.37 109.76 -9.76 -2.51 109.10 2 0 11.80 -999 ? O4 SO4 E 713 >MET?E 50 -4.12 -0.57 108.53 -3.53 -2.73 105.95 -3.82 -1.65 107.24 2 0 10.46 -999 ? O4 SO4 E 713 >ASN~E 51 -4.22 3.34 111.47 -3.61 4.77 110.01 -3.91 4.05 110.74 2 0 -3.16 -999 ? O4 SO4 E 713s >ALA~E 52 -5.62 0.01 113.85 -7.13 -0.14 113.82 -6.37 -0.06 113.84 2 0 9.78 -999 ? O4 SO4 E 713 >ALA~E 53 -4.15 -3.15 112.36 -4.13 -3.47 110.89 -4.14 -3.31 111.63 2 0 11.18 -999 ? O4 SO4 E 713 >LEU~E 54 0.07 -0.77 112.76 2.18 -0.31 112.94 1.12 -0.54 112.85 3 0 10.54 -999 ? O4 SO4 E 713 >LEU~E 55 -2.79 0.33 116.98 -2.21 2.42 116.96 -2.50 1.38 116.97 3 0 10.62 -999 ? O4 SO4 E 713 >SER~E 56 -3.59 -4.10 117.48 -5.75 -3.79 116.40 -4.67 -3.95 116.94 2 0 13.88 -999 ? O4 SO4 E 713 >GLY~E 57 -1.04 -6.67 116.38 -1.70 -6.54 115.77 -1.37 -6.60 116.08 1 0 16.49 -999 ? O4 SO4 E 713 >GLU.E 58 -5.28 -6.86 113.71 -6.00 -8.77 114.25 -5.64 -7.81 113.98 2 0 17.32 -999 ? O4 SO4 E 713 >VAL.E 59 0.12 -6.21 111.42 -0.17 -5.18 109.53 -0.03 -5.70 110.47 3 0 13.91 -999 ? O4 SO4 E 713 >ASP.E 60 4.71 -6.73 112.69 3.91 -8.56 113.35 4.31 -7.65 113.02 2 0 18.58 -999 ? O4 SO4 E 713 >ILE^E 61 6.03 -3.22 109.57 7.02 -3.12 108.53 6.52 -3.17 109.05 3 0 15.05 -999 ? O4 SO4 E 713 >ALA^E 62 2.79 -0.49 107.93 1.36 -0.46 108.45 2.07 -0.47 108.19 2 0 9.61 -999 ? O4 SO4 E 713 >ASN^E 63 3.60 2.76 104.47 2.07 1.99 103.21 2.83 2.37 103.84 2 0 9.74 -999 ? O4 SO4 E 713 >VAL^E 64 1.12 5.05 108.04 1.38 4.30 110.05 1.25 4.68 109.05 3 0 6.09 -999 ? O4 SO4 E 713 >SER^E 65 0.67 8.81 107.76 -1.24 9.68 108.99 -0.29 9.25 108.37 2 0 -3.00 -999 ? O3 SO4 E 713s >ALA~E 66 2.95 11.22 109.56 3.50 12.51 108.97 3.23 11.86 109.26 2 0 7.97 -999 ? O3 SO4 E 713 >VAL~E 67 0.13 12.26 111.89 -1.56 13.57 111.55 -0.72 12.92 111.72 3 0 5.40 -999 ? O1 SO4 E 713 >GLU~E 68 -1.15 6.18 112.32 -2.96 6.19 113.42 -2.06 6.19 112.87 2 0 5.30 -999 ? O1 SO4 E 713 >PHE~E 69 5.64 8.06 113.19 8.18 7.91 114.35 6.91 7.98 113.77 3 0 12.09 -999 ? O1 SO4 E 713 >ILE~E 70 3.24 12.74 115.05 3.68 14.01 114.65 3.46 13.38 114.85 3 0 10.17 -999 ? O1 SO4 E 713 >ARG~E 71 -3.16 11.82 116.74 -3.78 14.82 116.58 -3.47 13.32 116.66 2 0 8.84 -999 ? O1 SO4 E 713 >HIS.E 72 -0.19 6.01 117.96 -2.27 6.20 117.88 -1.23 6.11 117.92 3 0 9.57 -999 ? O1 SO4 E 713 >ALA.E 73 5.61 8.13 118.87 6.13 9.56 118.82 5.87 8.84 118.85 2 0 13.98 -999 ? O1 SO4 E 713 >ASP.E 74 4.47 6.79 123.39 2.54 6.14 122.80 3.50 6.46 123.09 2 0 15.31 -999 ? O1 SO4 E 713 >THR.E 75 4.78 2.97 121.17 2.67 2.72 121.59 3.73 2.84 121.38 2 0 15.51 -999 ? O1 SO4 E 713 >LEU^E 76 4.79 3.73 116.50 2.97 2.72 116.00 3.88 3.22 116.25 3 0 11.99 -999 ? O4 SO4 E 713 >ALA^E 77 9.15 3.69 115.76 10.29 2.79 116.24 9.72 3.24 116.00 2 0 17.07 -999 ? O4 SO4 E 713 >ALA^E 78 9.86 4.43 112.10 9.49 5.83 111.63 9.67 5.13 111.87 2 0 14.10 -999 ? O4 SO4 E 713 >LEU.E 79 12.17 2.33 108.38 11.77 0.21 108.19 11.97 1.27 108.28 3 0 12.40 -999 ? O2 SO4 F 706 >PRO.E 80 16.77 3.76 109.69 14.90 4.93 109.49 15.84 4.34 109.59 3 0 11.66 -999 ? O2 SO4 F 706 >ASP.E 81 16.82 4.75 105.07 16.40 2.69 104.96 16.61 3.72 105.02 2 0 7.07 -999 ? O2 SO4 F 706 >PHE.E 82 12.09 2.88 103.64 13.36 0.92 102.09 12.72 1.90 102.87 3 0 8.41 -999 ? O2 SO4 F 706 >SER.E 83 9.66 8.13 103.69 11.15 9.90 102.98 10.41 9.02 103.33 2 0 11.65 -999 ? O3 SO4 F 706 >VAL^E 84 6.98 9.61 101.48 5.18 8.58 100.81 6.08 9.09 101.14 3 0 11.46 -999 ? O3 SO4 E 713 >ALA^E 85 7.80 13.30 101.43 8.90 13.61 102.46 8.35 13.45 101.95 2 0 14.03 -999 ? O3 SO4 E 713 >VAL^E 86 8.39 16.19 99.02 6.36 16.07 98.21 7.37 16.13 98.62 3 0 14.90 -999 ? O3 SO4 E 705 >LEU.E 87 11.22 19.92 98.59 12.27 21.68 99.32 11.74 20.80 98.95 3 0 16.07 -999 ? O3 SO4 E 705 >GLY.E 88 7.24 21.96 96.99 6.94 21.27 97.43 7.09 21.62 97.21 1 0 13.77 -999 ? O3 SO4 E 705 >PRO.E 89 4.85 21.08 93.38 4.61 20.98 95.59 4.73 21.03 94.48 3 0 11.36 -999 ? O3 SO4 E 705 >VAL.E 90 2.88 17.08 96.13 1.83 16.15 97.79 2.35 16.61 96.96 3 0 13.86 -999 ? O3 SO4 E 713 >TYR.E 91 1.72 17.58 91.77 3.79 19.10 90.62 2.76 18.34 91.20 3 0 8.58 -999 ? O3 SO4 E 705 >SER.E 92 -2.12 14.80 95.65 -0.54 13.10 96.39 -1.33 13.95 96.02 2 0 11.82 -999 ? O3 SO4 E 713 >VAL^E 93 -3.06 16.70 98.83 -1.95 16.23 100.64 -2.50 16.47 99.73 3 0 10.31 -999 ? O3 SO4 E 713 >ASN^E 94 -5.40 19.41 95.92 -3.69 18.59 94.96 -4.55 19.00 95.44 2 0 15.27 -999 ? O3 SO4 E 713 >LEU^E 95 -7.47 23.09 99.45 -8.94 24.09 100.67 -8.21 23.59 100.06 3 0 16.48 -999 ? O3 SO4 E 713 >PHE^E 96 -10.18 20.65 94.26 -8.63 18.60 93.10 -9.41 19.63 93.68 3 0 17.87 -999 ? O3 SO4 E 713 >HIS^E 97 -10.04 27.52 96.77 -8.04 28.08 96.44 -9.04 27.80 96.60 3 0 21.86 -999 ? O3 SO4 E 713 >THR.E 98 -14.21 28.62 94.02 -16.05 27.53 93.95 -15.13 28.08 93.99 2 0 25.28 -999 ? O2 SO4 E 713 >CYH.E 99 -13.25 31.68 96.06 -14.44 30.88 98.54 -13.84 31.28 97.30 2 0 25.27 -999 ? O2 SO4 E 713 >PRO~E 100 -10.52 35.10 96.40 -10.73 33.07 97.27 -10.62 34.08 96.84 3 0 27.31 -999 ? O3 SO4 E 705 >LEU~E 101 -7.53 30.97 101.12 -6.47 29.19 100.52 -7.00 30.08 100.82 3 0 21.85 -999 ? O3 SO4 E 713 >PRO~E 102 -8.13 35.27 102.24 -9.72 33.75 102.58 -8.92 34.51 102.41 3 0 26.05 -999 ? O3 SO4 E 713 >GLU~E 103 -13.39 36.18 100.28 -13.38 36.95 98.31 -13.39 36.56 99.29 2 0 30.47 -999 ? O2 SO4 E 713 >LEU~E 104 -12.64 29.41 102.53 -12.13 27.84 101.13 -12.39 28.63 101.83 3 0 21.54 -999 ? O2 SO4 E 713 >ARG.E 105 -17.13 32.65 104.05 -19.37 34.63 104.70 -18.25 33.64 104.37 2 0 29.14 -999 ? O2 SO4 E 713 >ARG^E 106 -21.18 26.07 103.24 -22.05 23.68 104.97 -21.62 24.88 104.11 2 0 22.02 -999 ? O2 SO4 E 713 >VAL^E 107 -15.00 23.08 103.37 -12.85 23.46 103.26 -13.93 23.27 103.31 3 0 17.00 -999 ? O2 SO4 E 713 >ALA^E 108 -15.69 19.41 102.75 -16.52 18.96 101.54 -16.10 19.18 102.14 2 0 15.86 -999 ? O2 SO4 E 713 >LEU^E 109 -13.07 16.58 105.53 -12.24 18.23 106.67 -12.66 17.40 106.10 3 0 10.93 -999 ? O2 SO4 E 713 >THR.E 110 -13.68 13.99 101.40 -12.53 13.42 99.65 -13.10 13.71 100.53 2 0 11.41 -999 ? O2 SO4 E 713 >SER.E 111 -11.83 11.06 102.99 -10.61 10.69 100.93 -11.22 10.88 101.96 2 0 8.51 -999 ? O2 SO4 E 713 >GLN.E 112 -13.44 8.22 106.87 -13.90 7.56 104.88 -13.67 7.89 105.87 2 0 -8.63 -999 ? O2 SO4 E 713s >SER~E 113 -7.90 11.27 106.44 -5.98 11.99 105.16 -6.94 11.63 105.80 2 0 -4.00 -999 ? O3 SO4 E 713s >ALA~E 114 -6.28 12.69 109.57 -5.87 11.86 110.79 -6.08 12.27 110.18 2 0 -3.08 -999 ? O1 SO4 E 713s >MET?E 115 -3.16 13.65 107.61 0.21 13.49 107.23 -1.47 13.57 107.42 2 0 -5.58 -999 ? O3 SO4 E 713s >SER~E 116 -4.97 16.07 105.32 -7.06 14.89 104.94 -6.02 15.48 105.13 2 0 6.67 -999 ? O2 SO4 E 713 >VAL~E 117 -7.06 17.88 107.95 -8.72 16.64 108.67 -7.89 17.26 108.31 3 0 8.53 -999 ? O2 SO4 E 713 >ALA~E 118 -4.09 18.23 110.30 -3.21 17.10 110.81 -3.65 17.67 110.56 2 0 7.76 -999 ? O1 SO4 E 713 >LEU~E 119 -1.44 19.31 106.36 0.34 20.04 105.38 -0.55 19.68 105.87 3 0 10.76 -999 ? O3 SO4 E 713 >LEU~E 120 -6.38 21.39 106.02 -7.82 22.59 104.95 -7.10 21.99 105.48 3 0 13.11 -999 ? O3 SO4 E 713 >GLU~E 121 -7.45 21.93 111.27 -7.81 20.73 112.98 -7.63 21.33 112.12 2 0 12.24 -999 ? O1 SO4 E 713 >VAL~E 122 -2.05 24.27 110.57 -0.13 23.34 110.95 -1.09 23.81 110.76 3 0 14.69 -999 ? O1 SO4 E 713 >LEU~E 123 -2.34 25.71 105.97 -0.74 24.67 104.92 -1.54 25.19 105.45 3 0 15.97 -999 ? O3 SO4 E 713 >LEU~E 124 -7.01 27.06 108.28 -8.33 26.57 106.64 -7.67 26.82 107.46 3 0 17.73 -999 ? O1 SO4 E 713 >ARG~E 125 -5.01 25.63 114.04 -2.91 23.44 114.53 -3.96 24.53 114.28 2 0 14.85 -999 ? O1 SO4 E 713 >GLN~E 126 0.97 30.28 110.02 1.64 29.87 112.00 1.31 30.08 111.01 2 0 21.34 -999 ? O1 SO4 E 713 >LYS~E 127 -3.52 32.50 108.15 -1.90 31.08 103.11 -2.71 31.79 105.63 2 0 22.07 -999 ? O3 SO4 E 713 >GLY.E 128 -6.02 33.29 110.90 -6.20 32.86 110.27 -6.11 33.07 110.58 1 0 23.86 -999 ? O1 SO4 E 713 >LEU.E 129 -8.78 31.25 107.50 -8.23 32.40 105.77 -8.51 31.82 106.64 3 0 22.87 -999 ? O1 SO4 E 713 >SER.E 130 -11.71 29.63 110.48 -11.13 30.86 112.53 -11.42 30.24 111.51 2 0 22.60 -999 ? O1 SO4 E 713 >PRO.E 131 -12.05 27.49 106.64 -13.40 28.42 108.14 -12.73 27.95 107.39 3 0 20.17 -999 ? O2 SO4 E 713 >VAL^E 132 -16.35 25.43 108.96 -18.48 25.01 108.67 -17.42 25.22 108.81 3 0 19.93 -999 ? O2 SO4 E 713 >LEU^E 133 -13.86 21.45 108.58 -12.02 22.56 108.29 -12.94 22.01 108.43 3 0 14.82 -999 ? O2 SO4 E 713 >GLU^E 134 -19.58 20.91 107.29 -21.51 21.33 106.46 -20.55 21.12 106.87 2 0 19.95 -999 ? O2 SO4 E 713 >ARG^E 135 -15.53 12.90 107.39 -15.59 11.16 104.87 -15.56 12.03 106.13 2 0 10.35 -999 ? O2 SO4 E 713 >ALA.E 136 -18.39 14.62 103.31 -18.64 15.97 102.67 -18.51 15.30 102.99 2 0 15.41 -999 ? O2 SO4 E 713 >GLU.E 137 -17.60 9.79 100.12 -16.35 9.15 101.71 -16.98 9.47 100.91 2 0 12.09 -999 ? O2 SO4 E 713 >GLY.E 138 -17.73 12.95 96.58 -16.99 13.04 96.94 -17.36 13.00 96.76 1 0 16.78 -999 ? O2 SO4 E 713 >THR~E 139 -15.46 14.44 93.94 -16.29 14.10 91.99 -15.87 14.27 92.97 2 0 19.60 -999 ? O2 SO4 E 713 >ALA~E 140 -14.19 17.97 94.36 -12.81 18.47 93.98 -13.50 18.22 94.17 2 0 18.13 -999 ? O2 SO4 E 713 >GLU~E 141 -14.81 19.27 89.46 -14.78 19.38 87.36 -14.80 19.33 88.41 2 0 22.24 -999 ? O3 SO4 E 705 >SER~E 142 -19.58 17.58 92.66 -19.14 15.47 93.81 -19.36 16.52 93.24 2 0 20.33 -999 ? O2 SO4 E 713 >LEU~E 143 -18.07 18.24 97.25 -18.42 16.64 98.68 -18.24 17.44 97.96 3 0 17.91 -999 ? O2 SO4 E 713 >LEU~E 144 -17.06 22.45 94.06 -15.14 23.00 94.88 -16.10 22.72 94.47 3 0 21.70 -999 ? O2 SO4 E 713 >ALA~E 145 -21.47 22.01 92.98 -21.73 21.00 91.86 -21.60 21.51 92.42 2 0 25.48 -999 ? O2 SO4 E 713 >ALA~E 146 -23.33 21.33 96.21 -23.13 20.10 97.09 -23.23 20.72 96.65 2 0 23.14 -999 ? O2 SO4 E 713 >GLY.E 147 -22.82 23.80 99.03 -22.25 23.32 98.96 -22.53 23.56 99.00 1 0 24.14 -999 ? O2 SO4 E 713 >TYR.E 148 -18.90 21.70 100.69 -19.99 20.01 102.63 -19.44 20.86 101.66 3 0 19.03 -999 ? O2 SO4 E 713 >ASP.E 149 -16.14 27.79 99.86 -17.73 29.01 100.42 -16.93 28.40 100.14 2 0 24.41 -999 ? O2 SO4 E 713 >GLY^E 150 -13.65 24.33 99.20 -14.36 23.99 99.44 -14.01 24.16 99.32 1 0 19.23 -999 ? O2 SO4 E 713 >VAL^E 151 -13.07 20.58 99.15 -14.45 19.45 97.92 -13.76 20.01 98.53 3 0 16.42 -999 ? O2 SO4 E 713 >LEU^E 152 -9.73 18.79 102.06 -7.76 18.87 102.94 -8.74 18.83 102.50 3 0 11.55 -999 ? O2 SO4 E 713 >ARG^E 153 -11.56 15.23 96.20 -12.56 12.35 96.06 -12.06 13.79 96.13 2 0 13.92 -999 ? O2 SO4 E 713 >ILE^E 154 -5.63 13.14 100.71 -5.19 12.35 101.85 -5.41 12.74 101.28 3 0 7.00 -999 ? O3 SO4 E 713 >GLY~E 155 -4.44 10.44 97.26 -4.64 11.10 96.85 -4.54 10.77 97.05 1 0 10.02 -999 ? O3 SO4 E 713 >ASP~E 156 -5.00 7.79 93.23 -3.22 6.70 93.57 -4.11 7.24 93.40 2 0 13.91 -999 ? O3 SO4 E 713 >ASP~E 157 -9.57 10.57 94.39 -10.43 8.66 94.20 -10.00 9.61 94.29 2 0 14.34 -999 ? O2 SO4 E 713 >ALA~E 158 -6.79 14.07 94.41 -6.06 14.34 95.73 -6.42 14.21 95.07 2 0 12.70 -999 ? O3 SO4 E 713 >LEU~E 159 -3.17 12.57 91.53 -1.27 12.71 90.51 -2.22 12.64 91.02 3 0 12.92 -999 ? O3 SO4 E 705 >ARG~E 160 -7.86 9.15 89.52 -9.84 9.50 87.21 -8.85 9.32 88.36 2 0 18.82 -999 ? O2 SO4 E 705 >GLU~E 161 -10.90 14.46 91.15 -11.97 14.24 92.95 -11.44 14.35 92.05 2 0 16.89 -999 ? O2 SO4 E 713 >TRP~E 162 -3.78 20.19 90.39 -1.11 18.47 88.06 -2.44 19.33 89.22 3 0 11.08 -999 ? O3 SO4 E 705 >TYR~E 163 -4.26 15.88 84.55 -3.14 16.11 82.00 -3.70 15.99 83.27 3 0 10.80 -999 ? O2 SO4 E 705 >GLY~E 164 -9.09 17.31 85.43 -8.60 17.92 85.73 -8.85 17.62 85.58 1 0 16.31 -999 ? O3 SO4 E 705 >VAL~E 165 -9.35 20.96 86.48 -9.96 21.92 88.33 -9.66 21.44 87.41 3 0 17.52 -999 ? O3 SO4 E 705 >VAL~E 166 -5.91 22.17 85.52 -4.24 22.94 86.65 -5.08 22.56 86.09 3 0 13.26 -999 ? O3 SO4 E 705 >GLY.E 167 -4.52 21.06 82.17 -5.24 21.41 82.25 -4.88 21.23 82.21 1 0 12.18 -999 ? O3 SO4 E 705 >PRO.E 168 -6.49 18.62 78.60 -5.04 19.60 79.96 -5.76 19.11 79.28 3 0 13.46 -999 ? O2 SO4 E 705 >LEU.E 169 0.05 18.02 80.27 1.74 18.48 81.55 0.90 18.25 80.91 3 0 6.62 -999 ? O2 SO4 E 705 >THR.E 170 1.16 19.43 76.16 0.22 21.32 75.64 0.69 20.37 75.90 2 0 10.42 -999 ? O4 SO4 E 705 >PRO.E 171 3.27 17.52 72.88 3.84 18.52 74.78 3.55 18.02 73.83 3 0 9.10 -999 ? O4 SO4 E 705 >GLU.E 172 5.04 23.81 74.31 3.26 22.74 73.99 4.15 23.28 74.15 2 0 10.15 -999 ? O4 SO4 E 705 >ARG.E 173 2.83 24.68 79.67 3.56 27.53 80.54 3.19 26.11 80.11 2 0 10.40 -999 ? O4 SO4 E 705 >THR~E 174 6.00 21.36 81.68 7.46 22.42 82.88 6.73 21.89 82.28 2 0 -4.37 -999 ? O4 SO4 E 705s >MET?E 175 3.87 19.98 84.49 2.90 16.42 86.50 3.38 18.20 85.50 2 0 -5.23 -999 ? O3 SO4 E 705s >THR~E 176 5.98 22.08 86.83 8.07 22.53 87.23 7.03 22.31 87.03 2 0 5.81 -999 ? O3 SO4 E 705 >SER~E 177 4.42 25.11 85.10 6.66 26.04 84.93 5.54 25.58 85.02 2 0 8.21 -999 ? O3 SO4 E 705 >LEU~E 178 0.35 23.00 84.80 -0.47 21.69 83.30 -0.06 22.34 84.05 3 0 8.45 -999 ? O3 SO4 E 705 >PRO.E 179 -3.41 25.77 83.85 -1.75 26.29 85.24 -2.58 26.03 84.55 3 0 12.67 -999 ? O3 SO4 E 705 >HIS.E 180 -1.48 26.95 90.53 0.52 26.39 90.78 -0.48 26.67 90.65 3 0 13.46 -999 ? O3 SO4 E 705 >THR^E 181 -7.06 27.26 88.08 -7.88 29.08 88.90 -7.47 28.17 88.49 2 0 19.38 -999 ? O3 SO4 E 705 >GLY^E 182 -9.52 25.83 85.61 -9.94 26.07 86.33 -9.73 25.95 85.97 1 0 18.52 -999 ? O3 SO4 E 705 >ARG.E 183 -14.20 23.11 83.09 -12.56 21.10 84.70 -13.38 22.11 83.90 2 0 19.97 -999 ? O3 SO4 E 705 >GLY.E 184 -13.39 28.71 87.93 -12.97 28.04 87.95 -13.18 28.38 87.94 1 0 23.55 -999 ? O3 SO4 E 705 >ILE^E 185 -12.03 24.66 90.13 -12.75 23.47 90.55 -12.39 24.06 90.34 3 0 21.48 -999 ? O3 SO4 E 705 >THR^E 186 -8.49 26.83 92.01 -7.72 28.73 92.62 -8.10 27.78 92.32 2 0 20.36 -999 ? O3 SO4 E 705 >VAL^E 187 -6.28 24.01 93.24 -6.17 22.12 92.19 -6.22 23.06 92.71 3 0 16.85 -999 ? O3 SO4 E 705 >THR^E 188 -4.12 24.83 96.22 -4.38 26.43 97.63 -4.25 25.63 96.93 2 0 19.49 -999 ? O3 SO4 E 713 >ASP^E 189 -0.14 22.18 95.95 0.86 20.36 96.27 0.36 21.27 96.11 2 0 14.15 -999 ? O3 SO4 E 705 >LEU~E 190 -1.79 21.00 101.50 -3.77 21.62 102.09 -2.78 21.31 101.79 3 0 13.05 -999 ? O3 SO4 E 713 >ALA~E 191 2.61 20.81 100.34 3.12 19.63 99.53 2.87 20.22 99.93 2 0 14.42 -999 ? O3 SO4 E 713 >GLN~E 192 3.29 25.61 96.39 5.42 25.57 96.24 4.35 25.59 96.32 2 0 14.68 -999 ? O3 SO4 E 705 >GLU~E 193 -0.90 26.36 100.64 -0.93 28.48 100.41 -0.91 27.42 100.52 2 0 20.38 -999 ? O3 SO4 E 713 >TRP~E 194 6.11 21.85 104.50 5.25 22.21 108.31 5.68 22.03 106.40 3 0 15.67 -999 ? O3 SO4 E 713 >PHE~E 195 8.50 25.64 99.78 10.76 27.10 99.00 9.63 26.37 99.39 3 0 17.88 -999 ? O3 SO4 E 705 >ASP~E 196 4.60 29.44 100.76 4.66 29.34 98.67 4.63 29.39 99.72 2 0 18.89 -999 ? O3 SO4 E 705 >LEU~E 197 4.23 28.11 105.88 3.42 28.56 107.84 3.82 28.33 106.86 3 0 20.30 -999 ? O3 SO4 E 713 >THR~E 198 8.45 26.91 106.34 7.60 24.99 106.77 8.03 25.95 106.55 2 0 19.18 -999 ? O3 SO4 E 713 >GLY~E 199 10.69 26.75 103.28 10.46 26.10 103.76 10.57 26.43 103.52 1 0 21.65 -999 ? O3 SO4 E 705 >HIS.E 200 12.20 23.73 106.33 13.38 24.99 107.51 12.79 24.36 106.92 3 0 22.19 -999 ? O3 SO4 E 713 >PRO.E 201 12.30 19.22 102.63 10.37 20.21 103.15 11.33 19.71 102.89 3 0 18.55 -999 ? O4 SO4 F 706 >PHE^E 202 4.49 18.06 104.91 2.68 17.33 106.93 3.59 17.70 105.92 3 0 11.04 -999 ? O3 SO4 E 713 >THR^E 203 6.91 14.21 105.21 8.48 13.05 106.17 7.69 13.63 105.69 2 0 12.68 -999 ? O3 SO4 E 713 >PHE^E 204 2.38 14.08 102.82 1.62 16.68 102.06 2.00 15.38 102.44 3 0 9.46 -999 ? O3 SO4 E 713 >ALA^E 205 4.15 9.06 105.64 3.38 8.18 104.67 3.76 8.62 105.16 2 0 7.57 -999 ? O3 SO4 E 713 >VAL^E 206 6.66 6.65 107.15 6.98 7.86 108.92 6.82 7.26 108.04 3 0 10.73 -999 ? O3 SO4 E 713 >TRP^E 207 6.99 0.53 105.26 6.98 3.39 102.56 6.99 1.96 103.91 3 0 13.18 -999 ? O4 SO4 E 713 >ALA^E 208 6.25 2.55 111.47 5.24 3.49 112.12 5.74 3.02 111.79 2 0 10.83 -999 ? O4 SO4 E 713 >TYR^E 209 8.94 -0.90 113.51 11.48 0.12 114.10 10.22 -0.39 113.81 3 0 17.22 -999 ? O4 SO4 E 713 >ARG^E 210 2.80 -3.37 118.47 2.37 -5.23 116.08 2.59 -4.30 117.27 2 0 16.17 -999 ? O4 SO4 E 713 >LYS.E 211 9.12 -0.43 119.21 9.43 5.42 121.77 9.27 2.49 120.49 2 0 18.85 -999 ? O1 SO4 E 713 >ASP.E 212 7.96 -4.20 121.97 6.01 -4.66 121.24 6.99 -4.43 121.61 2 0 20.35 -999 ? O4 SO4 E 713 >ASN.E 213 7.26 -6.18 117.32 7.04 -7.92 116.10 7.15 -7.05 116.71 2 0 20.49 -999 ? O4 SO4 E 713 >PRO.E 214 12.66 -4.10 117.11 11.03 -4.69 115.72 11.84 -4.39 116.41 3 0 20.29 -999 ? O2 SO4 F 706 >PRO.E 215 11.95 -3.40 110.92 11.45 -5.21 112.10 11.70 -4.31 111.51 3 0 16.33 -999 ? O2 SO4 F 706 >PRO~E 216 11.74 -9.33 109.30 13.12 -8.03 110.44 12.43 -8.68 109.87 3 0 17.04 -999 ? O2 SO4 F 706 >ALA~E 217 16.84 -7.39 108.43 18.23 -7.89 108.80 17.53 -7.64 108.61 2 0 13.98 -999 ? O2 SO4 F 706 >ALA~E 218 15.78 -9.52 105.46 15.27 -10.95 105.54 15.52 -10.24 105.50 2 0 15.25 -999 ? O2 SO4 F 706 >LEU~E 219 11.44 -7.33 105.86 9.47 -6.67 105.26 10.45 -7.00 105.56 3 0 14.75 -999 ? O2 SO4 F 706 >LEU~E 220 15.44 -3.76 106.47 14.42 -2.68 108.04 14.93 -3.22 107.25 3 0 11.03 -999 ? O2 SO4 F 706 >GLN~E 221 18.96 -6.57 101.52 20.39 -8.13 101.69 19.67 -7.35 101.61 2 0 10.41 -999 ? O2 SO4 F 706 >ALA~E 222 14.23 -6.64 100.34 13.22 -7.72 100.74 13.72 -7.18 100.54 2 0 12.05 -999 ? O2 SO4 F 706 >MET?E 223 12.56 -3.23 100.58 10.25 -2.47 104.12 11.40 -2.85 102.35 2 0 12.02 -999 ? O2 SO4 F 706 >ARG~E 224 17.77 -0.86 102.86 18.20 -0.47 105.88 17.98 -0.66 104.37 2 0 7.51 -999 ? O2 SO4 F 706 >GLU~E 225 16.63 -6.04 97.82 18.64 -6.41 97.48 17.63 -6.23 97.65 2 0 8.65 -999 ? O2 SO4 F 706 >ALA~E 226 12.67 -2.91 95.46 11.40 -3.18 96.25 12.03 -3.04 95.86 2 0 10.12 -999 ? O3 SO4 F 706 >ARG~E 227 13.85 3.79 98.24 15.14 3.92 101.00 14.50 3.86 99.62 2 0 5.29 -999 ? O3 SO4 F 706 >ARG~E 228 19.74 -0.25 95.29 20.04 -1.65 98.00 19.89 -0.95 96.65 2 0 -3.75 -999 ? O2 SO4 F 706s >ARG~E 229 14.21 -4.99 91.16 13.72 -6.29 93.89 13.97 -5.64 92.53 2 0 11.57 -999 ? O3 SO4 F 706 >GLY~E 230 11.53 1.29 91.04 12.33 1.45 90.97 11.93 1.37 91.00 1 0 10.11 -999 ? O3 SO4 F 706 >ILE~E 231 14.60 4.90 92.15 15.09 5.86 93.10 14.84 5.38 92.63 3 0 6.74 -999 ? O3 SO4 F 706 >GLY~E 232 15.80 2.90 88.25 15.00 2.90 88.22 15.40 2.90 88.24 1 0 9.79 -999 ? O3 SO4 F 706 >HIS~E 233 13.93 -0.09 85.70 15.83 -0.97 85.76 14.88 -0.53 85.73 3 0 13.05 -999 ? O3 SO4 F 706 >LEU~E 234 10.83 6.43 86.95 10.99 7.05 89.02 10.91 6.74 87.98 3 0 11.19 -999 ? O1 SO4 E 705 >ALA~E 235 8.81 4.90 83.18 9.54 4.99 81.85 9.17 4.94 82.51 2 0 11.46 -999 ? O2 SO4 E 705 >GLU~E 236 9.55 -0.14 82.46 10.94 -1.72 82.69 10.25 -0.93 82.58 2 0 17.60 -999 ? O3 SO4 F 706 >VAL~E 237 6.53 1.88 87.11 7.39 2.13 89.11 6.96 2.01 88.11 3 0 15.34 -999 ? O2 SO4 E 705 >SER~E 238 4.44 4.83 85.92 5.87 6.76 86.08 5.15 5.80 86.00 2 0 10.23 -999 ? O2 SO4 E 705 >GLN~E 239 4.30 2.51 81.24 4.85 1.12 79.75 4.57 1.81 80.49 2 0 15.41 -999 ? O2 SO4 E 705 >ARG~E 240 2.19 -1.57 87.63 0.82 -2.91 90.03 1.51 -2.24 88.83 2 0 20.65 -999 ? O3 SO4 F 706 >HIS~E 241 0.79 2.77 89.48 1.29 1.24 90.82 1.04 2.01 90.15 3 0 17.31 -999 ? O2 SO4 E 705 >ALA~E 242 -1.14 5.82 84.71 -0.10 6.24 83.67 -0.62 6.03 84.19 2 0 12.32 -999 ? O2 SO4 E 705 >GLU~E 243 -2.20 2.05 81.09 -0.48 0.83 81.08 -1.34 1.44 81.08 2 0 17.12 -999 ? O2 SO4 E 705 >LYS~E 244 -5.42 2.48 86.00 -2.68 -0.87 90.13 -4.05 0.81 88.07 2 0 19.97 -999 ? O3 SO4 E 713 >LEU~E 245 -4.57 6.96 87.54 -4.10 6.72 89.63 -4.34 6.84 88.58 3 0 16.03 -999 ? O2 SO4 E 705 >GLY~E 246 -6.60 7.38 83.33 -5.96 7.63 83.80 -6.28 7.51 83.57 1 0 16.26 -999 ? O2 SO4 E 705 >LEU.E 247 -3.09 10.21 84.67 -4.00 11.50 86.12 -3.54 10.85 85.39 3 0 12.26 -999 ? O2 SO4 E 705 >PRO~E 248 -1.88 12.58 80.50 -1.36 10.60 81.37 -1.62 11.59 80.94 3 0 9.88 -999 ? O2 SO4 E 705 >GLU~E 249 4.31 6.86 81.23 6.10 8.00 81.54 5.21 7.43 81.38 2 0 8.25 -999 ? O2 SO4 E 705 >ARG~E 250 3.68 14.69 79.61 4.97 17.48 79.64 4.33 16.09 79.63 2 0 -3.56 -999 ? O2 SO4 E 705s >VAL~E 251 2.00 13.13 84.75 0.01 14.01 84.84 1.00 13.57 84.80 3 0 7.06 -999 ? O2 SO4 E 705 >VAL~E 252 2.54 10.02 86.88 1.50 8.09 87.09 2.02 9.06 86.99 3 0 9.93 -999 ? O2 SO4 E 705 >GLN~E 253 8.35 9.56 84.72 9.40 9.62 82.87 8.87 9.59 83.80 2 0 6.99 -999 ? O2 SO4 E 705 >HIS~E 254 7.08 15.97 87.31 8.17 17.46 88.30 7.63 16.72 87.80 3 0 4.18 -999 ? O3 SO4 E 705 >TYR~E 255 2.55 11.85 91.38 1.20 11.26 93.76 1.87 11.55 92.57 3 0 12.02 -999 ? O3 SO4 E 705 >LEU~E 256 6.91 8.49 90.69 5.27 7.11 90.99 6.09 7.80 90.84 3 0 12.05 -999 ? O2 SO4 E 705 >TRP~E 257 11.56 14.48 89.18 15.13 12.82 89.33 13.35 13.65 89.25 3 0 7.95 -999 ? O1 SO4 E 705 >ASN~E 258 7.73 15.29 92.48 7.62 17.08 93.57 7.67 16.19 93.02 2 0 9.79 -999 ? O3 SO4 E 705 >PHE.E 259 6.59 11.24 96.01 3.84 11.73 96.03 5.22 11.49 96.02 3 0 13.92 -999 ? O3 SO4 E 705 >ARG.E 260 12.44 15.76 99.38 15.38 15.47 100.19 13.91 15.61 99.79 2 0 12.50 -999 ? O4 SO4 F 706 >TYR.E 261 10.70 7.45 97.60 8.57 7.56 95.79 9.64 7.51 96.70 3 0 10.32 -999 ? O3 SO4 F 706 >HIS.E 262 16.52 7.49 100.30 16.75 6.32 98.57 16.64 6.91 99.43 3 0 -4.73 -999 ? O3 SO4 F 706s >LEU.E 263 13.19 9.19 106.08 12.00 9.56 107.84 12.59 9.37 106.96 3 0 12.60 -999 ? O4 SO4 F 706 >GLU~E 264 18.00 11.68 102.83 18.64 12.35 100.93 18.32 12.02 101.88 2 0 8.62 -999 ? O4 SO4 F 706 >ALA~E 265 17.67 15.12 107.42 19.03 15.77 107.59 18.35 15.44 107.51 2 0 14.55 -999 ? O4 SO4 F 706 >PRO~E 266 17.39 17.73 103.95 16.10 17.22 105.70 16.75 17.48 104.83 3 0 15.05 -999 ? O4 SO4 F 706 >ASP~E 267 12.46 14.09 104.94 13.09 14.24 102.92 12.78 14.17 103.93 2 0 13.23 -999 ? O4 SO4 F 706 >ARG~E 268 14.71 11.69 109.77 16.54 9.55 111.01 15.62 10.62 110.39 2 0 13.93 -999 ? O4 SO4 F 706 >LEU~E 269 14.06 19.41 108.95 14.62 21.40 109.60 14.34 20.40 109.28 3 0 20.26 -999 ? O4 SO4 F 706 >GLY~E 270 9.84 19.10 108.09 10.06 18.53 108.67 9.95 18.81 108.38 1 0 16.60 -999 ? O3 SO4 E 713 >LEU~E 271 8.99 14.77 110.12 7.89 12.94 110.53 8.44 13.86 110.32 3 0 13.23 -999 ? O3 SO4 E 713 >ARG~E 272 12.88 16.61 115.14 15.09 16.87 113.02 13.99 16.74 114.08 2 0 19.80 -999 ? O4 SO4 F 706 >GLU~E 273 10.19 22.26 111.18 10.51 23.94 109.92 10.35 23.10 110.55 2 0 20.43 -999 ? O3 SO4 E 713 >PHE~E 274 3.24 18.18 110.49 0.58 17.27 110.59 1.91 17.73 110.54 3 0 10.34 -999 ? O1 SO4 E 713 >ALA~E 275 4.80 17.36 114.63 5.87 16.35 115.02 5.33 16.85 114.83 2 0 13.42 -999 ? O1 SO4 E 713 >ASP~E 276 6.57 21.20 117.06 8.27 20.13 117.71 7.42 20.66 117.38 2 0 18.37 -999 ? O1 SO4 E 713 >LEU~E 277 2.83 23.15 113.92 3.53 25.10 113.38 3.18 24.12 113.65 3 0 16.91 -999 ? O1 SO4 E 713 >ALA~E 278 0.07 19.89 114.95 0.01 19.02 113.68 0.04 19.46 114.31 2 0 11.23 -999 ? O1 SO4 E 713 >VAL~E 279 0.69 17.64 117.96 0.38 15.54 117.49 0.53 16.59 117.73 3 0 11.86 -999 ? O1 SO4 E 713 >PRO.E 280 0.62 21.43 120.04 1.76 19.54 120.24 1.19 20.48 120.14 3 0 16.21 -999 ? O1 SO4 E 713 >GLY.E 281 3.98 17.72 123.38 3.74 17.46 122.67 3.86 17.59 123.03 1 0 18.11 -999 ? O1 SO4 E 713 >HIS.E 282 5.40 15.17 119.24 7.01 16.30 118.51 6.21 15.73 118.88 3 0 15.38 -999 ? O1 SO4 E 713 >ALA.E 283 6.36 11.71 122.38 6.01 10.22 122.41 6.18 10.97 122.39 2 0 16.52 -999 ? O1 SO4 E 713 >GLU.E 284 12.38 11.73 120.76 14.06 11.20 121.92 13.22 11.47 121.34 2 0 22.22 -999 ? O1 SO4 E 713 >LEU.E 285 9.94 11.56 116.06 8.07 12.57 115.61 9.01 12.06 115.83 3 0 14.95 -999 ? O1 SO4 E 713 >THR.E 286 12.43 7.65 117.17 11.89 6.64 119.00 12.16 7.14 118.08 2 0 18.98 -999 ? O1 SO4 E 713 >PHE.E 287 13.73 8.15 113.00 12.32 10.57 112.88 13.02 9.36 112.94 3 0 16.87 -999 ? O4 SO4 F 706 >PRO.F 16 22.96 29.54 61.24 21.88 28.77 63.05 22.42 29.15 62.15 3 0 25.49 -999 ? O4 SO4 F 718 >TYR^F 17 20.28 28.74 68.96 19.99 30.13 71.37 20.13 29.44 70.17 3 0 20.03 -999 ? O4 SO4 E 705 >ARG^F 18 27.42 28.84 66.60 27.54 31.87 66.99 27.48 30.35 66.80 2 0 18.51 -999 ? O3 SO4 F 718 >ALA^F 19 25.03 25.02 72.03 23.97 23.94 72.28 24.50 24.48 72.15 2 0 16.73 -999 ? O4 SO4 F 714 >GLY^F 20 28.09 24.52 74.20 27.32 24.32 74.54 27.71 24.42 74.37 1 0 13.01 -999 ? O4 SO4 F 714 >TRP.F 21 24.94 19.57 74.34 22.66 22.55 75.54 23.80 21.06 74.94 3 0 15.49 -999 ? O4 SO4 F 714 >ILE.F 22 30.44 20.85 80.15 31.65 21.49 80.73 31.05 21.17 80.44 3 0 7.95 -999 ? O4 SO4 F 714 >HIS.F 23 28.35 15.76 77.34 27.35 16.41 75.60 27.85 16.08 76.47 3 0 15.05 -999 ? O4 SO4 F 714 >PHE~F 24 29.72 18.67 84.35 31.27 20.98 84.08 30.49 19.82 84.22 3 0 7.35 -999 ? O4 SO4 F 714 >THR~F 25 27.84 13.05 84.96 28.67 11.34 85.99 28.26 12.20 85.47 2 0 15.74 -999 ? O4 SO4 F 714 >ASN~F 26 25.24 15.74 88.14 26.35 17.53 87.80 25.80 16.63 87.97 2 0 11.09 -999 ? O2 SO4 F 714 >VAL~F 27 23.77 16.35 83.68 24.35 18.16 82.55 24.06 17.26 83.12 3 0 13.27 -999 ? O4 SO4 F 714 >ALA~F 28 23.52 13.02 81.81 24.25 11.75 82.22 23.89 12.38 82.02 2 0 15.95 -999 ? O1 SO4 E 705 >PRO~F 29 20.39 12.25 84.76 20.51 12.58 82.56 20.45 12.41 83.66 3 0 12.12 -999 ? O1 SO4 E 705 >ILE~F 30 19.37 16.94 81.08 18.92 18.12 81.70 19.15 17.53 81.39 3 0 10.21 -999 ? O1 SO4 E 705 >LEU~F 31 23.07 16.41 77.77 23.29 18.58 77.76 23.18 17.49 77.77 3 0 15.10 -999 ? O1 SO4 E 705 >ASP~F 32 22.30 10.72 78.00 24.21 10.39 78.86 23.26 10.56 78.43 2 0 16.93 -999 ? O1 SO4 E 705 >SER.F 33 19.29 11.22 74.77 17.13 11.33 75.86 18.21 11.27 75.32 2 0 12.15 -999 ? O1 SO4 E 705 >LEU.F 34 19.84 15.97 74.04 19.36 18.03 73.65 19.60 17.00 73.84 3 0 13.95 -999 ? O4 SO4 E 705 >GLU.F 35 16.60 14.07 67.87 15.30 12.56 67.10 15.95 13.32 67.49 2 0 17.22 -999 ? O4 SO4 E 705 >LEU.F 36 20.38 18.69 68.04 21.83 19.38 69.47 21.10 19.03 68.76 3 0 18.33 -999 ? O4 SO4 E 705 >PRO.F 37 16.19 21.46 67.64 16.78 19.58 66.62 16.49 20.52 67.13 3 0 16.93 -999 ? O4 SO4 E 705 >PRO.F 38 15.88 19.70 61.72 17.19 20.70 63.22 16.54 20.20 62.47 3 0 21.06 -999 ? O4 SO4 E 705 >GLY.F 39 19.27 24.39 62.91 19.52 23.81 63.41 19.40 24.10 63.16 1 0 22.67 -999 ? O4 SO4 E 705 >VAL^F 40 21.01 23.68 66.21 19.32 23.22 67.49 20.17 23.45 66.85 3 0 19.79 -999 ? O4 SO4 E 705 >THR^F 41 24.48 22.23 66.68 25.45 23.31 65.11 24.96 22.77 65.90 2 0 22.51 -999 ? O4 SO4 F 714 >ALA^F 42 26.47 21.36 69.78 25.74 20.37 70.67 26.11 20.86 70.23 2 0 18.10 -999 ? O4 SO4 F 714 >ILE^F 43 30.99 22.56 70.12 31.23 23.80 69.59 31.11 23.18 69.85 3 0 16.61 -999 ? O4 SO4 F 714 >THR.F 44 32.00 20.96 74.04 32.66 19.08 74.91 32.33 20.02 74.48 2 0 13.32 -999 ? O4 SO4 F 714 >GLY.F 45 35.10 22.07 75.93 34.47 21.89 76.49 34.78 21.98 76.21 1 0 11.14 -999 ? O4 SO4 F 714 >VAL~F 46 36.23 23.19 79.38 38.39 23.48 79.35 37.31 23.34 79.37 3 0 8.39 -999 ? O4 SO4 F 714 >PRO~F 47 34.12 23.87 83.05 34.50 25.06 81.22 34.31 24.46 82.13 3 0 -4.48 -999 ? O4 SO4 F 714s >THR~F 48 36.42 28.55 80.89 38.36 29.13 81.59 37.39 28.84 81.24 2 0 7.30 -999 ? O1 SO4 F 718 >GLN~F 49 36.81 27.01 74.88 37.64 28.85 74.17 37.22 27.93 74.52 2 0 12.00 -999 ? O1 SO4 F 718 >MET?F 50 32.50 27.60 77.07 31.66 24.84 75.08 32.08 26.22 76.07 2 0 11.15 -999 ? O4 SO4 F 714 >ASN~F 51 31.94 30.67 80.85 31.36 29.12 82.19 31.65 29.89 81.52 2 0 4.56 -999 ? O3 SO4 F 714 >ALA~F 52 33.66 32.77 77.31 35.16 32.62 77.08 34.41 32.69 77.20 2 0 7.43 -999 ? O1 SO4 F 718 >ALA~F 53 32.22 31.40 74.09 32.25 29.94 73.70 32.24 30.67 73.89 2 0 12.02 -999 ? O1 SO4 F 718 >LEU~F 54 28.17 31.42 76.74 26.05 31.25 77.16 27.11 31.33 76.95 3 0 10.32 -999 ? O4 SO4 F 718 >LEU~F 55 30.20 36.05 77.68 29.46 36.11 79.70 29.83 36.08 78.69 3 0 6.42 -999 ? O3 SO4 F 718 >SER~F 56 31.32 36.49 73.32 32.72 34.62 72.68 32.02 35.56 73.00 2 0 11.24 -999 ? O3 SO4 F 718 >GLY.F 57 28.71 35.08 70.94 29.32 34.60 71.06 29.01 34.84 71.00 1 0 13.80 -999 ? O3 SO4 F 718 >GLU.F 58 32.90 32.58 69.64 32.75 33.28 67.65 32.83 32.93 68.64 2 0 16.43 -999 ? O3 SO4 F 718 >VAL.F 59 27.97 29.92 71.60 28.39 28.29 72.98 28.18 29.10 72.29 3 0 14.48 -999 ? O4 SO4 F 718 >ASP.F 60 23.35 30.56 70.83 24.18 31.32 69.05 23.77 30.94 69.94 2 0 18.23 -999 ? O4 SO4 F 718 >ILE^F 61 21.93 27.79 74.70 21.01 26.72 74.89 21.47 27.25 74.79 3 0 16.19 -999 ? O3 SO4 F 714 >ALA^F 62 25.20 26.45 77.50 26.62 26.99 77.41 25.91 26.72 77.46 2 0 10.85 -999 ? O4 SO4 F 714 >ASN^F 63 24.85 23.24 81.10 26.54 22.05 80.47 25.69 22.64 80.78 2 0 9.71 -999 ? O4 SO4 F 714 >VAL^F 64 27.02 27.02 83.22 26.63 28.95 82.30 26.83 27.99 82.76 3 0 6.85 -999 ? O3 SO4 F 714 >SER^F 65 27.64 27.35 86.97 29.62 28.74 87.32 28.63 28.05 87.15 2 0 -2.95 -999 ? O3 SO4 F 714s >ALA~F 66 25.40 29.32 89.30 24.93 28.88 90.69 25.16 29.10 90.00 2 0 8.03 -999 ? O2 SO4 F 714 >VAL~F 67 28.29 31.69 89.93 30.09 31.81 91.15 29.19 31.75 90.54 3 0 6.00 -999 ? O3 SO4 F 714 >GLU~F 68 29.43 31.57 83.79 31.18 32.75 83.62 30.30 32.16 83.71 2 0 -3.10 -999 ? O4 SO4 F 718s >PHE~F 69 22.76 32.71 85.86 20.20 33.81 85.63 21.48 33.26 85.74 3 0 11.70 -999 ? O4 SO4 F 718 >ILE~F 70 25.26 34.89 90.28 24.84 34.60 91.58 25.05 34.75 90.93 3 0 10.17 -999 ? O4 SO4 F 718 >ARG~F 71 31.74 36.29 88.98 32.79 35.50 91.75 32.27 35.89 90.37 2 0 6.18 -999 ? O2 SO4 F 718 >HIS.F 72 28.73 37.28 83.26 30.83 37.41 83.29 29.78 37.35 83.28 3 0 -4.10 -999 ? O3 SO4 F 718s >ALA.F 73 22.84 38.27 85.14 22.18 38.37 86.51 22.51 38.32 85.83 2 0 11.44 -999 ? O4 SO4 F 718 >ASP.F 74 24.57 42.36 83.32 24.27 44.22 84.23 24.42 43.29 83.78 2 0 9.88 -999 ? O2 SO4 G 715 >THR.F 75 23.80 40.00 79.80 25.53 40.31 78.56 24.66 40.15 79.18 2 0 10.24 -999 ? O3 SO4 F 718 >LEU^F 76 23.63 35.38 80.96 25.37 34.54 80.00 24.50 34.96 80.48 3 0 9.41 -999 ? O4 SO4 F 718 >ALA^F 77 19.26 34.91 81.27 18.09 35.34 80.39 18.68 35.13 80.83 2 0 15.46 -999 ? O4 SO4 F 718 >ALA^F 78 18.49 31.36 82.37 18.87 30.96 83.79 18.68 31.16 83.08 2 0 14.08 -999 ? O3 SO4 F 714 >LEU^F 79 16.18 27.37 80.80 16.50 26.89 78.71 16.34 27.13 79.75 3 0 12.23 -999 ? O4 SO4 E 705 >PRO^F 80 11.56 28.76 82.03 13.44 28.84 83.23 12.50 28.80 82.63 3 0 11.44 -999 ? O4 SO4 E 705 >ASP^F 81 11.47 24.47 83.70 11.68 24.16 81.62 11.57 24.31 82.66 2 0 6.88 -999 ? O4 SO4 E 705 >PHE^F 82 16.15 22.80 81.78 14.86 21.05 80.02 15.50 21.93 80.90 3 0 8.26 -999 ? O4 SO4 E 705 >SER^F 83 18.81 23.26 86.86 17.40 22.81 88.76 18.11 23.04 87.81 2 0 11.64 -999 ? O1 SO4 E 705 >VAL^F 84 21.42 21.13 88.53 23.15 20.35 87.53 22.28 20.74 88.03 3 0 11.75 -999 ? O2 SO4 F 714 >ALA^F 85 20.51 21.50 92.19 19.35 22.49 92.39 19.93 22.00 92.29 2 0 14.30 -999 ? O2 SO4 F 714 >VAL^F 86 20.16 19.39 95.32 22.30 18.84 95.38 21.23 19.11 95.35 3 0 15.26 -999 ? O4 SO4 F 706 >LEU.F 87 17.14 19.26 98.93 16.00 20.09 100.58 16.57 19.67 99.75 3 0 15.99 -999 ? O4 SO4 F 706 >GLY.F 88 21.09 18.20 101.36 21.37 18.50 100.58 21.23 18.35 100.97 1 0 14.17 -999 ? O4 SO4 F 706 >PRO.F 89 23.21 14.41 100.93 23.63 16.55 100.53 23.42 15.48 100.73 3 0 11.68 -999 ? O4 SO4 F 706 >VAL.F 90 25.50 16.57 96.63 26.67 18.04 95.50 26.08 17.30 96.07 3 0 13.87 -999 ? O2 SO4 F 714 >TYR.F 91 26.60 12.25 97.40 24.48 11.41 99.02 25.54 11.83 98.21 3 0 8.97 -999 ? O4 SO4 F 706 >SER.F 92 30.52 15.64 94.26 28.91 16.20 92.54 29.71 15.92 93.40 2 0 12.02 -999 ? O2 SO4 F 714 >VAL^F 93 31.59 18.89 95.98 30.59 20.70 95.37 31.09 19.80 95.67 3 0 10.38 -999 ? O2 SO4 F 714 >ASN^F 94 33.86 16.23 99.02 32.20 15.19 98.20 33.03 15.71 98.61 2 0 15.40 -999 ? O2 SO4 F 714 >LEU^F 95 35.79 20.42 102.21 37.28 21.71 103.08 36.54 21.07 102.64 3 0 16.15 -999 ? O2 SO4 F 714 >PHE^F 96 38.32 14.85 100.64 36.82 13.59 98.65 37.57 14.22 99.65 3 0 17.87 -999 ? O2 SO4 F 714 >HIS^F 97 38.23 18.17 106.96 36.18 17.99 107.35 37.20 18.08 107.16 3 0 21.48 -999 ? O2 SO4 F 714 >THR.F 98 42.21 15.38 108.66 44.09 15.08 107.65 43.15 15.23 108.15 2 0 25.59 -999 ? O1 SO4 F 714 >CYH.F 99 41.47 17.88 111.42 42.55 20.32 110.49 42.01 19.10 110.95 2 0 25.39 -999 ? O1 SO4 F 714 >PRO~F 100 38.81 18.72 114.74 38.94 19.28 112.60 38.88 19.00 113.67 3 0 26.69 -999 ? O3 SO4 B 702 >LEU~F 101 35.63 22.55 109.82 34.65 21.47 108.23 35.14 22.01 109.03 3 0 21.59 -999 ? O2 SO4 F 714 >PRO~F 102 35.88 24.43 113.88 37.51 24.63 112.38 36.69 24.53 113.13 3 0 25.44 -999 ? O2 SO4 F 714 >GLU~F 103 41.43 23.35 114.94 41.38 21.60 116.14 41.40 22.48 115.54 2 0 25.40 -999 ? O3 SO4 B 702 >LEU~F 104 41.09 24.22 107.68 40.01 22.36 107.67 40.55 23.29 107.67 3 0 21.45 -999 ? O1 SO4 F 714 >ARG.F 105 47.83 24.97 110.91 48.79 27.77 111.79 48.31 26.37 111.35 2 0 28.13 -999 ? O1 SO4 F 714 >ARG^F 106 49.24 25.06 104.98 50.41 24.30 102.25 49.83 24.68 103.61 2 0 21.94 -999 ? O1 SO4 F 714 >VAL^F 107 43.15 24.24 102.02 40.98 24.15 102.20 42.07 24.20 102.11 3 0 16.77 -999 ? O1 SO4 F 714 >ALA^F 108 44.26 23.13 98.56 45.15 21.90 98.33 44.70 22.51 98.44 2 0 16.24 -999 ? O1 SO4 F 714 >LEU^F 109 41.90 25.22 94.98 40.77 26.54 96.28 41.33 25.88 95.63 3 0 10.74 -999 ? O1 SO4 F 714 >THR.F 110 42.66 21.00 92.90 41.65 19.10 92.61 42.15 20.05 92.76 2 0 12.29 -999 ? O1 SO4 F 714 >SER.F 111 40.81 22.47 89.92 39.14 22.16 88.19 39.98 22.32 89.05 2 0 7.29 -999 ? O1 SO4 F 714 >GLN.F 112 40.88 28.00 87.39 39.32 29.10 86.42 40.10 28.55 86.90 2 0 5.19 -999 ? O1 SO4 F 714 >SER~F 113 36.27 26.13 89.55 35.23 24.73 91.29 35.75 25.43 90.42 2 0 -4.78 -999 ? O2 SO4 F 714s >ALA~F 114 34.82 29.45 90.63 34.39 30.53 89.67 34.60 29.99 90.15 2 0 -3.51 -999 ? O1 SO4 F 714s >MET?F 115 31.71 27.62 91.81 28.20 27.25 91.78 29.96 27.44 91.79 2 0 -5.46 -999 ? O2 SO4 F 714s >SER~F 116 33.25 25.46 94.54 35.41 24.60 93.82 34.33 25.03 94.18 2 0 6.83 -999 ? O2 SO4 F 714 >VAL~F 117 35.58 28.10 95.97 37.07 28.73 94.50 36.33 28.41 95.24 3 0 7.91 -999 ? O1 SO4 F 714 >ALA~F 118 32.76 30.66 96.01 31.91 31.11 94.84 32.34 30.88 95.43 2 0 7.90 -999 ? O2 SO4 F 714 >LEU~F 119 29.96 27.00 97.52 28.38 25.91 98.51 29.17 26.46 98.01 3 0 10.33 -999 ? O2 SO4 F 714 >LEU~F 120 34.76 26.82 99.85 36.16 25.79 101.16 35.46 26.30 100.50 3 0 12.74 -999 ? O2 SO4 F 714 >GLU~F 121 36.08 32.12 99.51 37.28 32.89 101.10 36.68 32.50 100.31 2 0 14.75 -999 ? O1 SO4 F 714 >VAL~F 122 30.63 31.79 101.87 28.76 32.12 100.82 29.69 31.95 101.34 3 0 14.35 -999 ? O2 SO4 F 714 >LEU~F 123 30.61 27.40 104.02 28.98 26.17 103.24 29.80 26.79 103.63 3 0 15.66 -999 ? O2 SO4 F 714 >LEU~F 124 35.35 29.93 104.83 36.67 28.26 104.48 36.01 29.10 104.66 3 0 17.04 -999 ? O2 SO4 F 714 >ARG~F 125 32.49 36.91 104.31 34.34 35.72 102.16 33.41 36.32 103.24 2 0 16.33 -999 ? O2 SO4 F 718 >GLN~F 126 28.02 32.15 106.50 26.80 33.70 107.29 27.41 32.92 106.90 2 0 21.02 -999 ? O2 SO4 F 714 >LYS~F 127 31.86 30.23 110.51 30.13 24.82 110.06 31.00 27.52 110.28 2 0 22.08 -999 ? O2 SO4 F 714 >GLY~F 128 34.35 33.08 110.84 34.52 32.37 110.49 34.43 32.73 110.67 1 0 23.59 -999 ? O2 SO4 F 714 >LEU.F 129 36.93 29.38 109.20 36.63 27.87 110.73 36.78 28.63 109.97 3 0 22.31 -999 ? O2 SO4 F 714 >SER.F 130 39.82 31.86 107.02 40.49 33.52 108.64 40.16 32.69 107.83 2 0 22.66 -999 ? O1 SO4 F 714 >PRO.F 131 40.54 27.80 105.64 41.76 29.51 106.37 41.15 28.65 106.00 3 0 19.61 -999 ? O1 SO4 F 714 >VAL^F 132 44.77 29.81 103.32 46.88 30.41 103.18 45.82 30.11 103.25 3 0 19.50 -999 ? O1 SO4 F 714 >LEU^F 133 42.18 29.11 99.36 40.33 29.20 100.48 41.25 29.16 99.92 3 0 14.15 -999 ? O1 SO4 F 714 >GLU^F 134 47.70 26.57 98.85 49.72 26.59 99.52 48.71 26.58 99.19 2 0 19.41 -999 ? O1 SO4 F 714 >ARG^F 135 43.97 26.44 91.51 43.95 24.74 88.97 43.96 25.59 90.24 2 0 10.05 -999 ? O1 SO4 F 714 >ALA.F 136 47.88 22.59 94.13 47.94 22.10 95.56 47.91 22.34 94.84 2 0 16.64 -999 ? O1 SO4 F 714 >GLU.F 137 48.01 18.87 89.52 46.01 19.60 89.30 47.01 19.23 89.41 2 0 14.23 -999 ? O1 SO4 F 714 >GLY.F 138 47.03 15.91 93.00 46.34 16.36 92.94 46.69 16.13 92.97 1 0 18.07 -999 ? O1 SO4 F 714 >THR~F 139 44.38 13.85 94.74 45.03 11.80 94.54 44.70 12.83 94.64 2 0 20.33 -999 ? O1 SO4 F 714 >ALA~F 140 42.93 14.56 98.17 41.50 14.27 98.61 42.21 14.42 98.39 2 0 18.75 -999 ? O1 SO4 F 714 >GLU~F 141 43.50 9.55 99.19 43.32 8.57 101.05 43.41 9.06 100.12 2 0 23.07 -999 ? O4 SO4 F 706 >SER~F 142 48.25 12.85 98.23 47.92 13.62 95.97 48.09 13.23 97.10 2 0 21.22 -999 ? O1 SO4 F 714 >LEU~F 143 46.64 17.44 98.37 47.02 18.30 96.41 46.83 17.87 97.39 3 0 18.61 -999 ? O1 SO4 F 714 >LEU~F 144 45.38 14.69 102.90 43.39 15.54 103.02 44.39 15.11 102.96 3 0 22.22 -999 ? O1 SO4 F 714 >ALA~F 145 49.88 13.88 102.93 50.28 12.64 102.14 50.08 13.26 102.54 2 0 26.25 -999 ? O1 SO4 F 714 >ALA~F 146 51.87 16.82 101.56 51.98 17.11 100.06 51.92 16.96 100.81 2 0 23.98 -999 ? O1 SO4 F 714 >GLY.F 147 50.93 19.27 104.29 50.40 19.09 103.83 50.66 19.18 104.06 1 0 24.93 -999 ? O1 SO4 F 714 >TYR.F 148 47.34 21.09 101.22 48.57 22.77 99.37 47.95 21.93 100.30 3 0 19.42 -999 ? O1 SO4 F 714 >ASP.F 149 44.35 21.26 107.36 45.97 21.81 108.57 45.16 21.53 107.97 2 0 24.65 -999 ? O1 SO4 F 714 >GLY^F 150 42.06 20.09 103.69 42.74 20.32 103.34 42.40 20.20 103.51 1 0 19.37 -999 ? O1 SO4 F 714 >VAL^F 151 41.47 19.53 100.00 42.89 18.20 99.02 42.18 18.87 99.51 3 0 16.73 -999 ? O1 SO4 F 714 >LEU^F 152 38.12 22.19 97.81 36.13 23.03 97.60 37.12 22.61 97.71 3 0 11.50 -999 ? O2 SO4 F 714 >ARG^F 153 39.99 15.81 95.15 41.22 15.17 92.43 40.60 15.49 93.79 2 0 15.04 -999 ? O1 SO4 F 714 >ILE^F 154 34.26 19.84 91.90 34.65 21.12 91.46 34.46 20.48 91.68 3 0 7.60 -999 ? O2 SO4 F 714 >GLY~F 155 32.94 16.35 89.89 33.20 16.10 90.57 33.07 16.22 90.23 1 0 10.68 -999 ? O2 SO4 F 714 >ASP~F 156 33.99 12.10 87.82 32.31 12.20 86.54 33.15 12.15 87.18 2 0 14.25 -999 ? O4 SO4 F 714 >ASP~F 157 38.17 13.88 90.86 39.30 13.49 89.09 38.74 13.68 89.97 2 0 14.62 -999 ? O4 SO4 F 714 >ALA~F 158 35.25 14.13 94.19 34.50 15.45 94.30 34.88 14.79 94.24 2 0 13.15 -999 ? O2 SO4 F 714 >LEU~F 159 31.70 11.19 92.66 29.73 10.30 92.76 30.71 10.75 92.71 3 0 13.09 -999 ? O1 SO4 F 706 >ARG~F 160 36.71 7.72 90.04 37.28 10.23 88.36 37.00 8.97 89.20 2 0 16.86 -999 ? O4 SO4 F 714 >GLU~F 161 39.17 11.16 95.19 40.55 12.75 95.43 39.86 11.95 95.31 2 0 17.90 -999 ? O2 SO4 F 714 >TRP~F 162 31.66 10.88 100.46 29.15 8.35 98.80 30.40 9.62 99.63 3 0 11.05 -999 ? O4 SO4 F 706 >TYR~F 163 32.28 4.66 96.65 31.29 2.06 96.94 31.79 3.36 96.80 3 0 10.46 -999 ? O1 SO4 F 706 >GLY~F 164 37.01 5.57 98.36 36.53 5.99 98.91 36.77 5.78 98.63 1 0 15.96 -999 ? O1 SO4 F 706 >VAL~F 165 37.14 7.14 101.82 37.63 9.13 102.53 37.38 8.13 102.18 3 0 17.38 -999 ? O4 SO4 F 706 >VAL~F 166 33.75 5.99 103.11 32.48 7.77 103.07 33.11 6.88 103.09 3 0 13.31 -999 ? O4 SO4 F 706 >GLY.F 167 32.39 2.70 101.81 33.06 2.64 102.32 32.72 2.67 102.06 1 0 12.00 -999 ? O1 SO4 F 706 >PRO.F 168 33.95 -1.29 99.88 32.63 0.35 100.63 33.29 -0.47 100.26 3 0 12.76 -999 ? O1 SO4 F 706 >LEU.F 169 27.47 0.43 99.09 26.47 2.34 99.22 26.97 1.39 99.16 3 0 6.13 -999 ? O1 SO4 F 706 >THR.F 170 26.83 -3.63 100.82 27.58 -3.78 102.83 27.21 -3.70 101.82 2 0 10.06 -999 ? O2 SO4 F 706 >PRO.F 171 24.67 -7.17 99.40 24.19 -5.10 100.06 24.43 -6.14 99.73 3 0 9.14 -999 ? O2 SO4 F 706 >GLU.F 172 23.30 -5.30 104.93 24.54 -3.99 106.03 23.92 -4.64 105.48 2 0 10.12 -999 ? O2 SO4 F 706 >ARG.F 173 26.58 0.46 104.85 29.17 -1.17 105.06 27.88 -0.35 104.95 2 0 11.22 -999 ? O2 SO4 F 706 >THR~F 174 22.21 2.33 102.02 20.65 3.80 102.45 21.43 3.07 102.23 2 0 -3.64 -999 ? O4 SO4 F 706s >MET?F 175 24.07 5.25 100.46 25.36 6.96 96.80 24.72 6.11 98.63 2 0 -5.70 -999 ? O4 SO4 F 706s >THR~F 176 22.40 7.91 102.64 20.28 8.09 102.13 21.34 8.00 102.38 2 0 5.06 -999 ? O4 SO4 F 706 >SER~F 177 23.55 6.13 105.80 23.08 3.76 105.80 23.31 4.94 105.80 2 0 7.35 -999 ? O4 SO4 F 706 >LEU~F 178 27.68 5.85 103.37 28.36 4.12 102.26 28.02 4.99 102.82 3 0 8.30 -999 ? O4 SO4 F 706 >PRO.F 179 31.08 5.46 106.86 29.35 6.86 106.80 30.21 6.16 106.83 3 0 12.51 -999 ? O4 SO4 F 706 >HIS.F 180 29.38 12.16 106.97 27.30 12.41 106.76 28.34 12.28 106.87 3 0 13.64 -999 ? O4 SO4 F 706 >THR^F 181 34.88 9.56 107.76 35.72 10.50 109.53 35.30 10.03 108.64 2 0 19.40 -999 ? O4 SO4 F 706 >GLY^F 182 37.29 6.88 106.61 37.73 7.58 106.82 37.51 7.23 106.71 1 0 18.44 -999 ? O4 SO4 F 706 >ARG.F 183 42.00 4.08 104.31 40.31 5.22 102.02 41.16 4.65 103.16 2 0 19.74 -999 ? O1 SO4 F 706 >GLY.F 184 40.96 9.25 109.57 40.64 9.23 108.86 40.80 9.24 109.22 1 0 23.40 -999 ? O4 SO4 F 706 >ILE^F 185 40.08 11.14 105.25 40.91 11.35 104.09 40.50 11.25 104.67 3 0 21.72 -999 ? O4 SO4 F 706 >THR^F 186 36.46 13.36 107.10 35.60 14.33 108.84 36.03 13.85 107.97 2 0 20.52 -999 ? O4 SO4 F 706 >VAL^F 187 34.49 14.27 104.00 34.41 12.99 102.25 34.45 13.63 103.12 3 0 17.12 -999 ? O4 SO4 F 706 >THR^F 188 32.44 17.45 104.41 32.62 19.01 105.86 32.53 18.23 105.14 2 0 19.36 -999 ? O2 SO4 F 714 >ASP^F 189 28.59 16.91 101.66 27.51 17.11 99.88 28.05 17.01 100.77 2 0 14.54 -999 ? O4 SO4 F 706 >LEU~F 190 30.26 22.30 99.81 32.20 23.02 100.42 31.23 22.66 100.11 3 0 12.70 -999 ? O2 SO4 F 714 >ALA~F 191 25.82 21.28 99.78 25.24 20.38 98.68 25.53 20.83 99.23 2 0 14.23 -999 ? O2 SO4 F 714 >GLN~F 192 25.17 17.93 105.00 23.07 17.59 104.98 24.12 17.76 104.99 2 0 14.85 -999 ? O4 SO4 F 706 >GLU~F 193 29.31 22.09 105.14 29.46 22.07 107.26 29.39 22.08 106.20 2 0 19.88 -999 ? O2 SO4 F 714 >TRP~F 194 22.31 25.72 100.32 23.38 29.49 100.43 22.84 27.60 100.37 3 0 15.45 -999 ? O2 SO4 F 714 >PHE~F 195 19.92 21.11 104.54 17.58 20.57 105.99 18.75 20.84 105.26 3 0 17.89 -999 ? O4 SO4 F 706 >ASP~F 196 23.84 22.67 108.29 23.94 20.58 108.23 23.89 21.62 108.26 2 0 19.08 -999 ? O4 SO4 F 706 >LEU~F 197 24.22 27.53 106.42 25.00 29.54 106.60 24.61 28.54 106.51 3 0 19.95 -999 ? O2 SO4 F 714 >THR~F 198 20.13 27.93 105.13 20.98 27.98 103.18 20.56 27.96 104.16 2 0 18.83 -999 ? O2 SO4 F 714 >GLY~F 199 17.82 24.94 105.39 18.08 25.31 104.68 17.95 25.13 105.04 1 0 21.89 -999 ? O4 SO4 F 706 >HIS.F 200 16.16 27.47 101.97 14.94 28.74 103.11 15.55 28.10 102.54 3 0 22.10 -999 ? O2 SO4 F 714 >PRO.F 201 16.04 23.50 97.95 18.02 23.92 98.89 17.03 23.71 98.42 3 0 18.46 -999 ? O1 SO4 E 705 >PHE^F 202 23.93 25.38 96.67 25.82 27.25 95.79 24.87 26.31 96.23 3 0 10.97 -999 ? O2 SO4 F 714 >THR^F 203 21.65 25.48 92.82 20.16 26.33 91.52 20.90 25.90 92.17 2 0 12.60 -999 ? O2 SO4 F 714 >PHE^F 204 26.04 22.86 92.82 26.75 22.27 95.46 26.40 22.56 94.14 3 0 9.43 -999 ? O2 SO4 F 714 >ALA^F 205 24.28 25.13 87.61 25.07 24.08 86.85 24.67 24.61 87.23 2 0 7.87 -999 ? O2 SO4 F 714 >VAL^F 206 21.75 26.45 85.11 21.60 28.46 85.94 21.68 27.45 85.53 3 0 10.91 -999 ? O3 SO4 F 714 >TRP^F 207 21.16 24.17 79.11 21.31 21.50 82.01 21.23 22.83 80.56 3 0 13.63 -999 ? O4 SO4 F 714 >ALA^F 208 22.07 30.26 80.27 23.14 30.99 81.08 22.61 30.63 80.68 2 0 11.08 -999 ? O3 SO4 F 714 >TYR^F 209 19.37 32.12 76.77 16.89 32.95 77.81 18.13 32.54 77.29 3 0 16.73 -999 ? O4 SO4 F 718 >ARG^F 210 25.41 36.79 73.97 25.37 34.50 71.94 25.39 35.65 72.95 2 0 14.64 -999 ? O3 SO4 F 718 >LYS.F 211 19.01 37.88 76.76 19.47 41.21 82.14 19.24 39.54 79.45 2 0 15.02 -999 ? O4 SO4 F 718 >ASP.F 212 19.86 40.31 72.74 21.86 39.67 72.48 20.86 39.99 72.61 2 0 16.55 -999 ? O3 SO4 F 718 >ASN.F 213 20.71 35.47 71.22 20.97 34.10 69.60 20.84 34.78 70.41 2 0 19.21 -999 ? O4 SO4 F 718 >PRO.F 214 15.32 35.47 73.30 16.95 34.00 72.91 16.13 34.73 73.10 3 0 20.22 -999 ? O4 SO4 E 705 >PRO.F 215 16.37 29.26 74.53 16.68 30.37 72.63 16.53 29.82 73.58 3 0 16.42 -999 ? O4 SO4 E 705 >PRO~F 216 16.12 27.16 68.81 14.86 28.53 70.04 15.49 27.85 69.43 3 0 17.21 -999 ? O4 SO4 E 705 >ALA~F 217 11.21 26.57 71.09 9.77 26.91 70.75 10.49 26.74 70.92 2 0 14.03 -999 ? O4 SO4 E 705 >ALA~F 218 12.17 23.35 69.28 12.52 23.22 67.82 12.35 23.28 68.55 2 0 15.37 -999 ? O4 SO4 E 705 >LEU~F 219 16.53 24.09 71.32 18.51 23.57 72.03 17.52 23.83 71.67 3 0 14.81 -999 ? O4 SO4 E 705 >LEU~F 220 12.70 24.76 74.99 13.59 26.58 75.75 13.15 25.67 75.37 3 0 10.94 -999 ? O4 SO4 E 705 >GLN~F 221 8.87 19.90 72.72 7.38 19.90 71.19 8.12 19.90 71.95 2 0 10.65 -999 ? O4 SO4 E 705 >ALA~F 222 13.74 18.46 72.70 14.81 18.70 71.63 14.28 18.58 72.16 2 0 12.08 -999 ? O4 SO4 E 705 >MET?F 223 15.53 19.08 76.01 17.83 22.65 76.17 16.68 20.86 76.09 2 0 11.99 -999 ? O4 SO4 E 705 >ARG~F 224 10.37 21.76 78.21 10.35 24.84 78.28 10.36 23.30 78.25 2 0 7.73 -999 ? O4 SO4 E 705 >GLU~F 225 10.53 15.77 73.69 8.63 15.08 74.30 9.58 15.43 73.99 2 0 8.06 -999 ? O4 SO4 E 705 >ALA~F 226 15.27 14.14 76.72 16.52 14.89 76.27 15.89 14.51 76.49 2 0 10.33 -999 ? O1 SO4 E 705 >ARG~F 227 14.41 17.57 83.21 13.13 20.34 83.00 13.77 18.95 83.10 2 0 5.39 -999 ? O1 SO4 E 705 >ARG~F 228 8.37 14.31 79.44 7.77 16.88 77.90 8.07 15.60 78.67 2 0 -4.05 -999 ? O4 SO4 E 705s >ARG~F 229 13.96 9.48 75.26 14.08 11.99 73.51 14.02 10.74 74.39 2 0 11.90 -999 ? O4 SO4 E 705 >GLY~F 230 16.59 10.19 81.39 15.78 10.15 81.57 16.18 10.17 81.48 1 0 10.08 -999 ? O1 SO4 E 705 >ILE~F 231 13.55 11.73 84.85 13.05 12.79 85.76 13.30 12.26 85.31 3 0 6.44 -999 ? O1 SO4 E 705 >GLY~F 232 12.38 7.68 83.27 13.16 7.64 83.30 12.77 7.66 83.28 1 0 9.61 -999 ? O1 SO4 E 705 >HIS~F 233 14.18 4.75 80.51 12.33 4.78 79.52 13.26 4.76 80.02 3 0 13.06 -999 ? O1 SO4 E 705 >LEU~F 234 17.33 6.51 86.92 17.51 8.60 87.46 17.42 7.55 87.19 3 0 11.24 -999 ? O3 SO4 F 706 >ALA~F 235 19.24 2.58 85.72 18.48 1.26 85.84 18.86 1.92 85.78 2 0 11.71 -999 ? O1 SO4 F 706 >GLU~F 236 18.39 1.83 80.49 17.00 2.25 78.94 17.70 2.04 79.71 2 0 17.03 -999 ? O1 SO4 E 705 >VAL~F 237 21.76 6.22 82.50 20.89 8.21 82.46 21.32 7.22 82.48 3 0 15.30 -999 ? O1 SO4 F 706 >SER~F 238 23.53 5.13 85.66 21.98 5.68 87.44 22.76 5.40 86.55 2 0 10.12 -999 ? O1 SO4 F 706 >GLN~F 239 24.99 -0.41 83.18 26.09 -1.18 84.85 25.54 -0.79 84.02 2 0 13.70 -999 ? O1 SO4 F 706 >ARG~F 240 25.72 6.07 78.12 26.30 8.82 76.88 26.01 7.44 77.50 2 0 19.95 -999 ? O1 SO4 E 705 >HIS~F 241 27.14 8.25 82.71 26.69 9.38 81.00 26.92 8.82 81.85 3 0 17.34 -999 ? O1 SO4 F 706 >ALA~F 242 29.05 3.74 86.26 28.10 2.71 86.84 28.57 3.23 86.55 2 0 12.28 -999 ? O1 SO4 F 706 >GLU~F 243 29.98 -0.19 83.02 29.94 -1.52 81.35 29.96 -0.86 82.18 2 0 18.44 -999 ? O1 SO4 F 706 >LYS~F 244 33.23 4.67 82.93 30.39 7.49 78.56 31.81 6.08 80.74 2 0 20.53 -999 ? O4 SO4 F 714 >LEU~F 245 32.57 6.78 87.21 32.04 8.83 86.84 32.31 7.80 87.02 3 0 15.73 -999 ? O1 SO4 F 706 >GLY~F 246 34.74 2.75 87.99 34.08 3.27 88.20 34.41 3.01 88.09 1 0 16.19 -999 ? O1 SO4 F 706 >LEU.F 247 31.28 4.42 90.64 32.07 5.89 92.00 31.67 5.15 91.32 3 0 12.08 -999 ? O1 SO4 F 706 >PRO~F 248 29.41 1.26 93.57 29.55 1.10 91.35 29.48 1.18 92.46 3 0 9.49 -999 ? O1 SO4 F 706 >GLU~F 249 23.74 0.81 87.86 21.99 1.30 89.01 22.86 1.05 88.43 2 0 8.24 -999 ? O1 SO4 F 706 >ARG~F 250 24.44 -0.40 95.69 23.36 -0.39 98.55 23.90 -0.39 97.12 2 0 -3.94 -999 ? O2 SO4 F 706s >VAL~F 251 26.11 4.77 93.70 28.11 5.03 94.50 27.11 4.90 94.10 3 0 6.85 -999 ? O1 SO4 F 706 >VAL~F 252 25.66 6.58 90.40 26.71 6.60 88.48 26.19 6.59 89.44 3 0 9.85 -999 ? O1 SO4 F 706 >GLN~F 253 19.70 4.70 90.34 18.71 2.82 90.26 19.20 3.76 90.30 2 0 7.24 -999 ? O3 SO4 F 706 >HIS~F 254 21.20 7.74 96.35 20.17 8.81 97.85 20.68 8.27 97.10 3 0 4.37 -999 ? O4 SO4 F 706 >TYR~F 255 25.75 11.28 91.81 27.14 13.59 91.04 26.44 12.43 91.43 3 0 12.35 -999 ? O1 SO4 F 706 >LEU~F 256 21.47 10.33 88.55 23.05 10.42 87.07 22.26 10.37 87.81 3 0 12.07 -999 ? O1 SO4 F 706 >TRP~F 257 16.79 9.44 94.69 13.23 9.42 93.02 15.01 9.43 93.86 3 0 8.16 -999 ? O3 SO4 F 706 >ASN~F 258 20.58 12.77 95.07 20.70 14.02 96.75 20.64 13.40 95.91 2 0 9.98 -999 ? O4 SO4 F 706 >PHE.F 259 21.88 16.07 90.79 24.60 16.20 91.44 23.24 16.14 91.11 3 0 14.35 -999 ? O2 SO4 F 714 >ARG.F 260 15.90 19.78 94.92 12.96 20.59 94.60 14.43 20.19 94.76 2 0 12.54 -999 ? O3 SO4 E 705 >TYR.F 261 17.63 17.30 86.77 19.79 15.55 86.95 18.71 16.42 86.86 3 0 10.24 -999 ? O1 SO4 E 705 >HIS.F 262 11.72 20.01 86.75 11.35 18.25 85.67 11.53 19.13 86.21 3 0 -4.50 -999 ? O1 SO4 E 705s >LEU.F 263 15.23 25.80 87.75 16.37 27.62 87.73 15.80 26.71 87.74 3 0 12.81 -999 ? O1 SO4 E 705 >GLU~F 264 10.42 22.92 90.58 9.90 21.05 91.46 10.16 21.98 91.02 2 0 8.70 -999 ? O3 SO4 E 705 >ALA~F 265 10.72 27.82 93.66 9.36 28.01 94.33 10.04 27.92 94.00 2 0 14.73 -999 ? O3 SO4 E 705 >PRO~F 266 11.15 24.67 96.63 12.40 26.32 95.81 11.78 25.49 96.22 3 0 15.24 -999 ? O3 SO4 E 705 >ASP~F 267 15.92 25.20 92.65 15.15 23.26 92.98 15.54 24.23 92.82 2 0 13.17 -999 ? O1 SO4 E 705 >ARG~F 268 13.78 30.17 89.79 11.83 30.81 87.50 12.81 30.49 88.64 2 0 14.20 -999 ? O3 SO4 E 705 >LEU~F 269 14.42 29.88 97.69 13.99 30.75 99.63 14.20 30.31 98.66 3 0 20.58 -999 ? O3 SO4 E 705 >GLY~F 270 18.62 28.89 97.45 18.40 29.38 96.80 18.51 29.13 97.12 1 0 16.64 -999 ? O2 SO4 F 714 >LEU~F 271 19.44 30.19 92.82 20.42 30.71 90.96 19.93 30.45 91.89 3 0 13.40 -999 ? O2 SO4 F 714 >ARG~F 272 15.44 35.32 94.42 13.21 33.30 95.06 14.32 34.31 94.74 2 0 19.99 -999 ? O3 SO4 E 705 >GLU~F 273 18.35 32.31 100.04 17.80 30.93 101.56 18.08 31.62 100.80 2 0 20.14 -999 ? O2 SO4 F 714 >PHE~F 274 25.27 31.00 96.10 27.92 30.98 95.21 26.60 30.99 95.65 3 0 10.26 -999 ? O2 SO4 F 714 >ALA~F 275 23.90 35.13 94.90 22.86 35.50 93.82 23.38 35.32 94.36 2 0 13.71 -999 ? O4 SO4 F 718 >ASP~F 276 22.07 37.80 98.53 20.37 38.46 97.48 21.22 38.13 98.00 2 0 18.26 -999 ? O2 SO4 F 718 >LEU~F 277 25.95 34.92 100.52 25.06 34.68 102.47 25.50 34.80 101.49 3 0 16.92 -999 ? O2 SO4 F 714 >ALA~F 278 28.65 35.44 97.12 28.67 34.09 96.38 28.66 34.76 96.75 2 0 11.51 -999 ? O2 SO4 F 714 >VAL~F 279 28.05 38.23 94.61 28.29 37.59 92.55 28.17 37.91 93.58 3 0 9.98 -999 ? O2 SO4 F 718 >PRO.F 280 28.40 40.67 98.14 27.17 40.75 96.28 27.78 40.71 97.21 3 0 13.76 -999 ? O2 SO4 F 718 >GLY.F 281 25.16 43.79 94.12 25.21 43.02 93.94 25.19 43.40 94.03 1 0 12.57 -999 ? O2 SO4 G 715 >HIS.F 282 23.33 39.34 92.31 21.73 38.83 93.56 22.53 39.09 92.93 3 0 13.96 -999 ? O4 SO4 F 718 >ALA.F 283 22.30 42.19 88.54 22.58 42.03 87.06 22.44 42.11 87.80 2 0 12.04 -999 ? O2 SO4 G 715 >GLU.F 284 16.21 40.78 88.84 14.42 41.78 88.26 15.31 41.28 88.55 2 0 20.06 -999 ? O4 SO4 F 718 >LEU.F 285 18.58 36.03 89.06 20.40 35.56 90.14 19.49 35.79 89.60 3 0 14.41 -999 ? O4 SO4 F 718 >THR.F 286 16.09 36.77 85.09 16.64 38.47 83.87 16.36 37.62 84.48 2 0 16.69 -999 ? O4 SO4 F 718 >PHE.F 287 14.66 32.67 85.70 16.19 32.52 88.06 15.42 32.60 86.88 3 0 16.89 -999 ? O4 SO4 E 705 >PRO.G 16 44.98 37.03 61.19 47.03 37.47 61.97 46.01 37.25 61.58 3 0 24.94 -999 ? O1 SO4 F 718 >TYR^G 17 48.67 39.16 67.87 49.00 38.34 70.53 48.84 38.75 69.20 3 0 19.50 -999 ? O1 SO4 G 708 >ARG^G 18 41.51 38.08 65.53 42.86 35.39 66.21 42.19 36.73 65.87 2 0 19.35 -999 ? O1 SO4 F 718 >ALA^G 19 43.85 43.29 69.84 44.92 44.35 69.83 44.39 43.82 69.84 2 0 16.98 -999 ? O1 SO4 G 715 >GLY^G 20 40.74 44.40 71.71 41.49 44.63 72.06 41.11 44.52 71.88 1 0 13.45 -999 ? O3 SO4 G 715 >TRP.G 21 43.67 49.18 70.79 46.01 46.57 72.58 44.84 47.88 71.69 3 0 15.45 -999 ? O1 SO4 G 715 >ILE.G 22 38.05 49.23 76.62 36.84 48.72 77.32 37.45 48.98 76.97 3 0 8.06 -999 ? O1 SO4 G 715 >HIS.G 23 40.17 53.58 72.60 41.20 52.56 71.07 40.69 53.07 71.84 3 0 15.09 -999 ? O1 SO4 G 715 >PHE~G 24 38.66 52.54 80.08 37.26 50.14 80.46 37.96 51.34 80.27 3 0 7.05 -999 ? O1 SO4 G 715 >THR~G 25 40.42 58.14 79.36 39.55 60.00 80.08 39.98 59.07 79.72 2 0 15.16 -999 ? O1 SO4 G 715 >ASN~G 26 43.16 56.33 82.99 41.99 54.58 83.10 42.57 55.46 83.05 2 0 10.60 -999 ? O1 SO4 G 715 >VAL~G 27 44.75 54.76 78.85 44.13 53.02 77.68 44.44 53.89 78.26 3 0 13.05 -999 ? O1 SO4 G 715 >ALA~G 28 44.88 57.52 76.22 44.14 58.86 76.34 44.51 58.19 76.28 2 0 16.72 -999 ? O2 SO4 G 708 >PRO~G 29 47.85 59.07 79.03 47.86 58.15 76.99 47.86 58.61 78.01 3 0 13.02 -999 ? O2 SO4 G 708 >ILE~G 30 49.12 53.49 76.58 49.56 52.50 77.43 49.34 53.00 77.00 3 0 10.50 -999 ? O1 SO4 G 708 >LEU~G 31 45.38 53.26 73.28 45.17 51.21 73.89 45.28 52.24 73.58 3 0 15.07 -999 ? O1 SO4 G 708 >ASP~G 32 46.01 58.73 72.18 44.16 59.31 73.02 45.09 59.02 72.60 2 0 17.39 -999 ? O2 SO4 G 708 >SER.G 33 48.94 57.41 69.12 51.07 57.76 70.21 50.00 57.59 69.66 2 0 12.24 -999 ? O2 SO4 G 708 >LEU.G 34 48.69 52.60 69.50 49.41 50.59 69.69 49.05 51.59 69.60 3 0 13.41 -999 ? O1 SO4 G 708 >GLU.G 35 51.39 54.69 64.12 53.08 55.54 63.19 52.23 55.12 63.65 2 0 16.14 -999 ? O1 SO4 G 708 >LEU.G 36 48.36 48.26 64.60 46.82 47.97 66.10 47.59 48.11 65.35 3 0 17.82 -999 ? O1 SO4 G 708 >PRO.G 37 52.94 45.83 64.86 52.11 47.36 63.48 52.52 46.60 64.17 3 0 16.35 -999 ? O1 SO4 G 708 >PRO.G 38 53.74 46.16 58.89 52.27 45.39 60.38 53.00 45.78 59.64 3 0 20.31 -999 ? O1 SO4 G 708 >GLY.G 39 50.00 41.82 60.80 49.84 42.48 61.20 49.92 42.15 61.00 1 0 22.16 -999 ? O1 SO4 G 708 >VAL^G 40 47.90 43.12 63.69 49.21 44.22 65.09 48.56 43.67 64.39 3 0 19.45 -999 ? O1 SO4 G 708 >THR^G 41 44.47 44.74 63.91 43.35 43.44 62.58 43.91 44.09 63.25 2 0 22.86 -999 ? O3 SO4 G 715 >ALA^G 42 42.26 46.09 66.67 43.00 47.23 67.36 42.63 46.66 67.01 2 0 18.31 -999 ? O1 SO4 G 715 >ILE^G 43 37.74 45.09 67.33 37.58 43.69 67.12 37.66 44.39 67.22 3 0 16.88 -999 ? O3 SO4 G 715 >THR.G 44 36.63 47.59 70.58 35.98 49.61 70.99 36.30 48.60 70.79 2 0 13.81 -999 ? O1 SO4 G 715 >GLY.G 45 33.48 46.99 72.63 34.09 47.33 73.14 33.78 47.16 72.88 1 0 11.84 -999 ? O3 SO4 G 715 >VAL~G 46 32.26 46.82 76.22 30.11 46.46 76.22 31.19 46.64 76.22 3 0 9.09 -999 ? O3 SO4 G 715 >PRO~G 47 34.33 47.11 80.04 34.00 45.55 78.50 34.17 46.33 79.27 3 0 5.39 -999 ? O3 SO4 G 715 >THR~G 48 32.12 42.03 79.01 30.11 41.68 79.73 31.12 41.86 79.37 2 0 6.79 -999 ? O3 SO4 G 715 >GLN~G 49 31.87 41.75 72.80 30.93 39.85 72.57 31.40 40.80 72.68 2 0 11.73 -999 ? O3 SO4 F 718 >MET?G 50 36.17 42.09 75.24 36.96 44.22 72.72 36.56 43.15 73.98 2 0 11.33 -999 ? O3 SO4 G 715 >ASN~G 51 36.55 40.02 79.64 37.11 41.79 80.70 36.83 40.91 80.17 2 0 -4.23 -999 ? O3 SO4 G 715s >ALA~G 52 35.08 37.07 76.70 33.58 37.10 76.47 34.33 37.08 76.59 2 0 7.12 -999 ? O3 SO4 F 718 >ALA~G 53 36.61 37.58 73.27 36.59 38.88 72.48 36.60 38.23 72.88 2 0 11.57 -999 ? O3 SO4 F 718 >LEU~G 54 40.59 38.25 75.95 42.66 38.48 76.54 41.62 38.37 76.24 3 0 10.49 -999 ? O1 SO4 F 718 >LEU~G 55 38.35 34.15 78.12 38.94 34.63 80.15 38.65 34.39 79.13 3 0 5.99 -999 ? O1 SO4 F 718 >SER~G 56 37.55 32.54 73.93 36.22 34.08 72.60 36.88 33.31 73.27 2 0 11.52 -999 ? O1 SO4 F 718 >GLY.G 57 40.22 33.26 71.33 39.58 33.76 71.31 39.90 33.51 71.32 1 0 13.76 -999 ? O1 SO4 F 718 >GLU.G 58 35.94 35.49 69.53 35.74 34.91 67.51 35.84 35.20 68.52 2 0 16.33 -999 ? O3 SO4 F 718 >VAL.G 59 41.01 38.51 70.43 40.51 40.54 71.04 40.76 39.52 70.74 3 0 14.78 -999 ? O3 SO4 F 718 >ASP.G 60 45.63 37.48 70.25 44.73 36.52 68.59 45.18 37.00 69.42 2 0 18.13 -999 ? O1 SO4 F 718 >ILE^G 61 46.79 41.25 73.25 47.74 42.30 73.15 47.26 41.77 73.20 3 0 16.23 -999 ? O1 SO4 G 715 >ALA^G 62 43.40 43.30 75.53 41.96 42.78 75.55 42.68 43.04 75.54 2 0 10.85 -999 ? O3 SO4 G 715 >ASN^G 63 43.58 47.34 78.20 41.93 48.27 77.25 42.76 47.81 77.72 2 0 9.43 -999 ? O1 SO4 G 715 >VAL^G 64 41.41 44.28 81.17 41.84 42.19 80.70 41.62 43.24 80.93 3 0 6.95 -999 ? O1 SO4 G 715 >SER^G 65 40.74 44.89 84.87 38.92 43.58 85.75 39.83 44.24 85.31 2 0 -2.96 -999 ? O4 SO4 G 715s >ALA~G 66 43.04 43.45 87.54 43.56 44.19 88.75 43.30 43.82 88.15 2 0 8.00 -999 ? O4 SO4 G 715 >VAL~G 67 40.12 41.35 88.73 38.19 41.47 89.75 39.15 41.41 89.24 3 0 5.26 -999 ? O4 SO4 G 715 >GLU~G 68 39.19 40.00 82.70 37.76 38.43 82.78 38.48 39.21 82.74 2 0 4.18 -999 ? O1 SO4 F 718 >PHE~G 69 45.71 39.37 85.09 48.25 38.19 85.30 46.98 38.78 85.20 3 0 12.23 -999 ? O4 SO4 G 715 >ILE~G 70 43.09 38.27 89.86 43.40 38.85 91.07 43.24 38.56 90.47 3 0 10.15 -999 ? O4 SO4 G 715 >ARG~G 71 36.84 36.54 89.10 35.85 37.90 91.69 36.34 37.22 90.39 2 0 6.20 -999 ? O2 SO4 F 718 >HIS.G 72 39.97 34.35 83.72 37.88 34.43 83.91 38.92 34.39 83.82 3 0 -3.74 -999 ? O1 SO4 F 718s >ALA.G 73 45.76 33.89 85.90 46.29 34.14 87.31 46.02 34.01 86.61 2 0 11.53 -999 ? O1 SO4 F 718 >ASP.G 74 44.83 29.15 85.39 42.80 29.69 85.17 43.82 29.42 85.28 2 0 8.92 -999 ? O1 SO4 F 714 >THR.G 75 44.85 30.89 81.26 42.92 31.46 80.52 43.89 31.18 80.89 2 0 9.22 -999 ? O1 SO4 F 718 >LEU^G 76 45.07 35.62 81.06 43.26 36.00 79.97 44.17 35.81 80.51 3 0 9.55 -999 ? O1 SO4 F 718 >ALA^G 77 49.39 36.28 81.32 50.59 35.67 80.60 49.99 35.97 80.96 2 0 15.67 -999 ? O1 SO4 F 718 >ALA^G 78 50.10 40.01 81.55 49.67 40.71 82.84 49.88 40.36 82.19 2 0 14.42 -999 ? O4 SO4 G 715 >LEU.G 79 52.33 43.49 79.00 52.09 43.40 76.85 52.21 43.45 77.93 3 0 11.86 -999 ? O1 SO4 G 708 >PRO.G 80 56.96 42.19 80.69 55.05 42.66 81.75 56.00 42.42 81.22 3 0 11.41 -999 ? O1 SO4 G 708 >ASP.G 81 56.99 46.96 81.16 56.74 46.86 79.07 56.87 46.91 80.12 2 0 6.63 -999 ? O1 SO4 G 708 >PHE.G 82 52.34 48.11 78.82 53.72 49.24 76.65 53.03 48.68 77.73 3 0 7.80 -999 ? O1 SO4 G 708 >SER.G 83 49.58 48.83 83.86 51.00 49.81 85.56 50.29 49.32 84.71 2 0 11.56 -999 ? O3 SO4 G 708 >VAL^G 84 47.01 51.29 85.09 45.30 51.93 83.94 46.16 51.61 84.52 3 0 11.58 -999 ? O1 SO4 G 715 >ALA^G 85 47.86 51.80 88.74 49.04 50.95 89.18 48.45 51.37 88.96 2 0 14.74 -999 ? O1 SO4 G 715 >VAL^G 86 48.21 54.71 91.16 46.17 55.42 90.82 47.19 55.07 90.99 3 0 15.08 -999 ? O4 SO4 G 707 >LEU.G 87 51.23 55.85 94.66 52.22 55.33 96.53 51.73 55.59 95.60 3 0 16.04 -999 ? O3 SO4 G 707 >GLY.G 88 47.08 57.17 96.61 46.85 56.76 95.91 46.96 56.96 96.26 1 0 14.38 -999 ? O4 SO4 G 707 >PRO.G 89 45.23 60.82 95.09 44.68 58.66 95.26 44.95 59.74 95.18 3 0 11.60 -999 ? O4 SO4 G 707 >VAL.G 90 42.75 57.65 91.52 41.57 55.90 90.95 42.16 56.78 91.24 3 0 14.19 -999 ? O4 SO4 G 707 >TYR.G 91 41.70 62.01 91.36 43.86 63.22 92.68 42.78 62.62 92.02 3 0 8.71 -999 ? O4 SO4 G 707 >SER.G 92 37.74 57.93 89.14 39.30 56.87 87.57 38.52 57.40 88.35 2 0 11.94 -999 ? O1 SO4 G 715 >VAL^G 93 36.67 55.14 91.54 37.56 53.14 91.43 37.12 54.14 91.49 3 0 11.04 -999 ? O1 SO4 G 715 >ASN^G 94 34.47 58.49 93.78 36.21 59.27 92.80 35.34 58.88 93.29 2 0 15.42 -999 ? O4 SO4 G 707 >LEU^G 95 32.48 55.24 97.96 31.01 54.14 99.10 31.74 54.69 98.53 3 0 16.35 -999 ? O2 SO4 G 715 >PHE^G 96 29.85 60.27 94.99 31.38 61.07 92.77 30.61 60.67 93.88 3 0 17.90 -999 ? O2 SO4 G 715 >HIS^G 97 29.98 58.58 102.07 32.01 58.85 102.54 30.99 58.71 102.31 3 0 21.84 -999 ? O2 SO4 G 715 >THR.G 98 26.07 61.69 102.90 24.22 61.76 101.82 25.14 61.73 102.36 2 0 25.27 -999 ? O2 SO4 G 715 >CYH.G 99 26.65 59.91 106.21 25.67 57.35 105.68 26.16 58.63 105.94 2 0 25.07 -999 ? O2 SO4 G 715 >PRO~G 100 29.34 59.91 109.66 29.18 58.87 107.69 29.26 59.39 108.67 3 0 27.56 -999 ? O4 SO4 G 707 >LEU~G 101 32.52 54.99 105.86 33.40 55.34 103.92 32.96 55.16 104.89 3 0 21.92 -999 ? O2 SO4 G 715 >PRO~G 102 32.22 54.14 110.20 30.56 53.65 108.81 31.39 53.90 109.50 3 0 25.78 -999 ? O2 SO4 G 715 >GLU~G 103 26.65 56.01 111.14 26.51 58.07 111.61 26.58 57.04 111.38 2 0 29.12 -999 ? O1 SO4 C 703 >LEU~G 104 27.44 53.06 104.62 27.97 54.42 103.05 27.71 53.74 103.83 3 0 21.29 -999 ? O2 SO4 G 715 >ARG.G 105 20.50 52.49 107.71 20.01 49.78 109.08 20.25 51.14 108.40 2 0 27.93 -999 ? O2 SO4 G 715 >ARG^G 106 18.98 51.35 101.95 17.83 51.06 99.13 18.41 51.21 100.54 2 0 22.04 -999 ? O2 SO4 G 715 >VAL^G 107 25.04 51.53 98.57 27.18 51.74 98.85 26.11 51.64 98.71 3 0 16.78 -999 ? O2 SO4 G 715 >ALA^G 108 24.02 51.88 94.95 23.14 53.04 94.49 23.58 52.46 94.72 2 0 16.20 -999 ? O2 SO4 G 715 >LEU^G 109 26.33 48.85 92.07 27.55 47.85 93.53 26.94 48.35 92.80 3 0 10.74 -999 ? O2 SO4 G 715 >THR.G 110 25.54 52.51 89.09 26.68 54.18 88.35 26.11 53.35 88.72 2 0 11.91 -999 ? O2 SO4 G 715 >SER.G 111 27.52 50.40 86.65 29.10 50.47 84.79 28.31 50.43 85.72 2 0 7.16 -999 ? O2 SO4 G 715 >GLN.G 112 28.28 46.35 83.51 27.68 48.36 82.99 27.98 47.36 83.25 2 0 7.42 -999 ? O2 SO4 G 715 >SER~G 113 31.90 46.68 87.33 33.72 48.28 87.68 32.81 47.48 87.50 2 0 -3.79 -999 ? O2 SO4 G 715s >ALA~G 114 33.58 43.69 88.93 34.02 42.44 88.18 33.80 43.06 88.56 2 0 -3.42 -999 ? O4 SO4 G 715s >MET?G 115 36.69 45.77 89.63 40.15 46.15 89.45 38.42 45.96 89.54 2 0 -5.71 -999 ? O4 SO4 G 715s >SER~G 116 35.21 48.57 91.76 33.09 49.17 90.73 34.15 48.87 91.25 2 0 6.70 -999 ? O2 SO4 G 715 >VAL~G 117 32.89 46.21 93.67 30.95 45.33 93.20 31.92 45.77 93.44 3 0 8.38 -999 ? O2 SO4 G 715 >ALA~G 118 35.75 43.84 94.50 36.65 43.17 93.48 36.20 43.51 93.99 2 0 7.55 -999 ? O4 SO4 G 715 >LEU~G 119 38.42 47.87 95.08 39.95 49.22 95.86 39.19 48.54 95.47 3 0 10.88 -999 ? O4 SO4 G 715 >LEU~G 120 33.43 48.59 97.15 32.07 49.86 98.27 32.75 49.22 97.71 3 0 13.03 -999 ? O2 SO4 G 715 >GLU~G 121 33.10 42.33 99.03 31.22 42.72 99.94 32.16 42.52 99.49 2 0 14.80 -999 ? O4 SO4 G 715 >VAL~G 122 37.62 44.20 100.29 39.55 43.68 99.40 38.59 43.94 99.85 3 0 14.06 -999 ? O4 SO4 G 715 >LEU~G 123 37.47 48.91 101.37 39.08 49.95 100.36 38.27 49.43 100.86 3 0 15.90 -999 ? O4 SO4 G 715 >LEU~G 124 32.88 46.72 103.05 31.63 48.28 102.21 32.26 47.50 102.63 3 0 17.35 -999 ? O4 SO4 G 715 >ARG~G 125 34.48 40.28 103.29 33.78 39.74 100.34 34.13 40.01 101.82 2 0 14.86 -999 ? O2 SO4 F 718 >GLN~G 126 40.27 45.09 105.07 41.49 43.88 106.33 40.88 44.48 105.70 2 0 21.02 -999 ? O4 SO4 G 715 >LYS~G 127 36.20 47.65 108.46 35.97 52.63 104.57 36.09 50.14 106.51 2 0 20.38 -999 ? O4 SO4 G 715 >GLY~G 128 33.78 44.94 109.51 33.63 45.57 108.97 33.70 45.26 109.24 1 0 23.60 -999 ? O4 SO4 G 715 >LEU.G 129 31.33 48.06 106.77 31.43 49.91 107.87 31.38 48.98 107.32 3 0 22.32 -999 ? O4 SO4 G 715 >SER.G 130 28.34 45.04 105.47 27.42 44.06 107.48 27.88 44.55 106.48 2 0 23.12 -999 ? O4 SO4 G 715 >PRO.G 131 27.78 48.62 103.01 26.51 47.16 104.08 27.15 47.89 103.55 3 0 19.63 -999 ? O2 SO4 G 715 >VAL^G 132 23.43 46.25 101.18 21.32 45.74 101.28 22.38 46.00 101.23 3 0 19.72 -999 ? O2 SO4 G 715 >LEU^G 133 25.98 45.85 97.15 27.93 46.36 97.91 26.96 46.11 97.53 3 0 14.11 -999 ? O2 SO4 G 715 >GLU^G 134 20.24 47.06 96.66 18.66 48.19 97.51 19.45 47.63 97.09 2 0 19.82 -999 ? O2 SO4 G 715 >ARG^G 135 24.17 46.95 89.03 24.56 45.40 86.42 24.37 46.18 87.72 2 0 9.53 -999 ? O2 SO4 G 715 >ALA.G 136 20.43 51.25 90.33 20.35 52.03 91.62 20.39 51.64 90.97 2 0 16.49 -999 ? O2 SO4 G 715 >GLU.G 137 20.78 53.68 85.10 22.63 52.63 85.30 21.70 53.15 85.20 2 0 13.55 -999 ? O2 SO4 G 715 >GLY.G 138 21.43 57.56 87.74 22.12 57.12 87.83 21.77 57.34 87.78 1 0 17.74 -999 ? O2 SO4 G 715 >THR~G 139 23.97 59.95 89.20 23.33 61.83 88.45 23.65 60.89 88.82 2 0 19.93 -999 ? O2 SO4 G 715 >ALA~G 140 25.48 59.99 92.67 26.92 60.38 93.00 26.20 60.18 92.84 2 0 18.34 -999 ? O2 SO4 G 715 >GLU~G 141 24.90 65.07 93.71 25.57 66.84 92.78 25.24 65.95 93.24 2 0 21.70 -999 ? O4 SO4 G 707 >SER~G 142 20.11 61.76 92.18 20.44 60.23 90.34 20.27 61.00 91.26 2 0 20.80 -999 ? O2 SO4 G 715 >LEU~G 143 21.59 57.31 93.42 21.15 55.84 91.91 21.37 56.58 92.66 3 0 18.46 -999 ? O2 SO4 G 715 >LEU~G 144 22.99 60.83 97.21 24.91 59.97 97.74 23.95 60.40 97.48 3 0 21.83 -999 ? O2 SO4 G 715 >ALA~G 145 18.58 62.10 96.89 18.42 63.27 95.90 18.50 62.69 96.40 2 0 26.03 -999 ? O2 SO4 G 715 >ALA.G 146 16.46 59.00 96.30 16.30 58.59 94.83 16.38 58.79 95.57 2 0 24.10 -999 ? O2 SO4 G 715 >GLY.G 147 17.14 56.86 99.35 17.71 56.98 98.91 17.42 56.92 99.13 1 0 24.79 -999 ? O2 SO4 G 715 >TYR.G 148 20.77 54.42 96.99 19.61 52.27 95.60 20.19 53.34 96.30 3 0 19.39 -999 ? O2 SO4 G 715 >ASP.G 149 23.75 55.35 102.94 22.23 55.33 104.38 22.99 55.34 103.66 2 0 24.54 -999 ? O2 SO4 G 715 >GLY^G 150 26.19 55.86 99.23 25.48 55.54 98.92 25.84 55.70 99.08 1 0 19.13 -999 ? O2 SO4 G 715 >VAL^G 151 26.70 55.52 95.50 25.22 56.52 94.24 25.96 56.02 94.87 3 0 16.45 -999 ? O2 SO4 G 715 >LEU^G 152 30.16 52.48 94.10 32.22 51.77 93.97 31.19 52.12 94.04 3 0 11.41 -999 ? O2 SO4 G 715 >ARG^G 153 28.15 57.95 89.76 27.01 58.00 86.91 27.58 57.98 88.33 2 0 14.59 -999 ? O2 SO4 G 715 >ILE^G 154 34.01 53.23 87.88 33.58 51.88 87.71 33.79 52.55 87.79 3 0 7.65 -999 ? O2 SO4 G 715 >GLY~G 155 35.33 56.15 85.08 35.07 56.55 85.67 35.20 56.35 85.37 1 0 10.37 -999 ? O1 SO4 G 715 >ASP~G 156 34.42 59.75 82.03 36.12 59.24 80.86 35.27 59.49 81.45 2 0 13.83 -999 ? O1 SO4 G 715 >ASP~G 157 30.18 58.85 85.40 29.07 58.68 83.63 29.63 58.76 84.52 2 0 14.36 -999 ? O2 SO4 G 715 >ALA~G 158 33.08 59.39 88.63 33.88 58.14 89.07 33.48 58.76 88.85 2 0 13.36 -999 ? O2 SO4 G 715 >LEU~G 159 36.75 61.77 86.57 38.67 62.72 86.51 37.71 62.24 86.54 3 0 12.70 -999 ? O4 SO4 G 707 >ARG~G 160 30.45 64.92 83.67 31.68 62.71 81.94 31.06 63.82 82.80 2 0 17.60 -999 ? O1 SO4 G 715 >GLU~G 161 28.79 62.84 89.09 27.48 61.29 89.67 28.14 62.07 89.38 2 0 17.80 -999 ? O2 SO4 G 715 >TRP~G 162 36.52 64.01 93.98 39.03 65.97 91.66 37.77 64.99 92.82 3 0 10.74 -999 ? O4 SO4 G 707 >TYR~G 163 36.02 69.08 88.81 37.03 71.66 88.47 36.52 70.37 88.64 3 0 10.51 -999 ? O4 SO4 G 707 >GLY~G 164 31.36 68.84 90.41 31.74 68.48 91.05 31.55 68.66 90.73 1 0 15.57 -999 ? O4 SO4 G 707 >VAL~G 165 31.02 68.05 94.11 30.26 66.31 95.22 30.64 67.18 94.67 3 0 17.05 -999 ? O4 SO4 G 707 >VAL~G 166 34.39 69.20 95.39 36.17 68.12 96.01 35.28 68.66 95.70 3 0 12.84 -999 ? O4 SO4 G 707 >GLY~G 167 35.47 71.83 92.86 34.79 71.93 93.29 35.13 71.88 93.08 1 0 11.80 -999 ? O4 SO4 G 707 >PRO.G 168 35.02 76.21 91.07 35.56 74.14 91.69 35.29 75.17 91.38 3 0 12.68 -999 ? O4 SO4 G 707 >LEU.G 169 40.78 73.96 90.17 41.40 72.34 91.44 41.09 73.15 90.80 3 0 6.54 -999 ? O4 SO4 G 707 >THR.G 170 41.46 78.15 90.79 40.58 78.89 92.63 41.02 78.52 91.71 2 0 10.42 -999 ? O1 SO4 G 707 >PRO.G 171 43.77 81.04 88.47 44.19 79.28 89.76 43.98 80.16 89.11 3 0 9.19 -999 ? O1 SO4 G 707 >GLU.G 172 44.45 81.04 94.07 42.85 80.18 95.15 43.65 80.61 94.61 2 0 10.73 -999 ? O1 SO4 G 707 >ARG.G 173 42.53 76.74 97.18 40.75 78.83 98.56 41.64 77.79 97.87 2 0 12.86 -999 ? O1 SO4 G 707 >THR~G 174 46.35 72.41 93.51 47.78 70.92 94.12 47.07 71.67 93.81 2 0 -3.82 -999 ? O1 SO4 G 707s >MET?G 175 44.15 69.42 92.63 42.90 66.85 89.39 43.53 68.14 91.01 2 0 -5.25 -999 ? O4 SO4 G 707s >THR~G 176 45.76 67.32 95.36 47.85 67.07 94.85 46.81 67.19 95.10 2 0 5.49 -999 ? O4 SO4 G 707 >SER~G 177 44.65 69.98 97.84 44.81 72.25 96.98 44.73 71.11 97.41 2 0 7.22 -999 ? O4 SO4 G 707 >LEU~G 178 40.39 69.59 95.65 39.74 70.86 94.04 40.07 70.23 94.85 3 0 8.14 -999 ? O4 SO4 G 707 >PRO.G 179 36.98 70.71 98.78 38.83 69.53 99.15 37.91 70.12 98.97 3 0 12.41 -999 ? O4 SO4 G 707 >HIS.G 180 38.84 64.62 100.75 40.87 64.35 100.32 39.86 64.48 100.53 3 0 13.56 -999 ? O4 SO4 G 707 >THR^G 181 33.37 67.30 100.76 32.61 67.06 102.76 32.99 67.18 101.76 2 0 19.13 -999 ? O4 SO4 G 707 >GLY^G 182 30.91 69.55 99.02 30.48 68.92 99.42 30.70 69.24 99.22 1 0 18.16 -999 ? O4 SO4 G 707 >ARG.G 183 26.10 71.71 96.22 27.66 69.98 94.26 26.88 70.85 95.24 2 0 19.61 -999 ? O4 SO4 G 707 >GLY.G 184 27.08 67.74 102.38 27.45 67.62 101.70 27.26 67.68 102.04 1 0 23.27 -999 ? O4 SO4 G 707 >ILE^G 185 28.05 64.97 98.60 27.25 64.49 97.54 27.65 64.73 98.07 3 0 21.39 -999 ? O4 SO4 G 707 >THR^G 186 31.71 63.28 100.88 32.54 62.83 102.83 32.13 63.06 101.85 2 0 20.33 -999 ? O4 SO4 G 707 >VAL^G 187 33.68 61.60 98.10 33.67 62.36 96.06 33.67 61.98 97.08 3 0 16.90 -999 ? O4 SO4 G 707 >THR^G 188 35.75 58.66 99.34 35.55 57.39 101.06 35.65 58.03 100.20 2 0 19.89 -999 ? O2 SO4 G 715 >ASP^G 189 39.60 58.53 96.58 40.72 57.92 94.93 40.16 58.22 95.76 2 0 14.41 -999 ? O4 SO4 G 707 >LEU~G 190 38.06 52.82 96.09 36.04 52.30 96.74 37.05 52.56 96.42 3 0 13.40 -999 ? O4 SO4 G 715 >ALA~G 191 42.43 53.93 95.79 42.96 54.58 94.52 42.69 54.25 95.15 2 0 15.10 -999 ? O1 SO4 G 715 >GLN~G 192 43.09 58.42 100.09 45.22 58.68 100.03 44.15 58.55 100.06 2 0 15.06 -999 ? O4 SO4 G 707 >GLU~G 193 38.90 54.38 101.17 38.67 54.77 103.23 38.78 54.57 102.20 2 0 20.38 -999 ? O4 SO4 G 715 >TRP~G 194 46.07 49.78 97.38 44.85 46.22 98.58 45.46 48.00 97.98 3 0 15.70 -999 ? O4 SO4 G 715 >PHE~G 195 48.34 55.27 100.52 50.65 56.15 101.84 49.50 55.71 101.18 3 0 18.20 -999 ? O4 SO4 G 707 >ASP~G 196 44.37 54.81 104.50 44.29 56.85 103.89 44.33 55.83 104.19 2 0 19.11 -999 ? O4 SO4 G 707 >LEU~G 197 43.99 49.57 103.79 43.29 47.63 104.48 43.64 48.60 104.14 3 0 20.13 -999 ? O4 SO4 G 715 >THR~G 198 48.24 48.95 102.84 47.37 48.11 101.07 47.81 48.53 101.95 2 0 19.24 -999 ? O4 SO4 G 715 >GLY~G 199 50.54 51.91 102.14 50.27 51.36 101.58 50.40 51.63 101.86 1 0 21.99 -999 ? O4 SO4 G 707 >HIS.G 200 52.07 48.48 99.63 53.15 47.57 101.17 52.61 48.02 100.40 3 0 22.27 -999 ? O4 SO4 G 715 >PRO.G 201 51.81 50.65 94.29 50.17 51.23 95.70 50.99 50.94 95.00 3 0 18.07 -999 ? O3 SO4 G 708 >PHE^G 202 44.29 49.14 93.79 42.46 47.08 93.37 43.38 48.11 93.58 3 0 11.24 -999 ? O4 SO4 G 715 >THR^G 203 46.68 48.23 90.11 48.26 47.09 89.14 47.47 47.66 89.62 2 0 12.95 -999 ? O4 SO4 G 715 >PHE^G 204 42.31 50.64 89.38 41.56 51.94 91.75 41.94 51.29 90.56 3 0 10.16 -999 ? O1 SO4 G 715 >ALA^G 205 44.18 47.03 85.03 43.36 47.83 84.03 43.77 47.43 84.53 2 0 7.52 -999 ? O1 SO4 G 715 >VAL^G 206 46.83 45.28 82.94 47.04 43.55 84.29 46.94 44.42 83.61 3 0 10.94 -999 ? O1 SO4 G 715 >TRP^G 207 47.39 46.09 76.46 47.23 49.29 78.74 47.31 47.69 77.60 3 0 13.17 -999 ? O1 SO4 G 715 >ALA^G 208 46.50 40.40 79.14 45.40 39.90 80.09 45.95 40.15 79.61 2 0 11.63 -999 ? O3 SO4 G 715 >TYR^G 209 49.53 37.68 76.35 52.01 37.21 77.61 50.77 37.44 76.98 3 0 17.13 -999 ? O1 SO4 F 718 >ARG^G 210 43.43 32.54 74.54 43.81 34.01 71.88 43.62 33.28 73.21 2 0 14.88 -999 ? O1 SO4 F 718 >LYS.G 211 49.63 32.14 77.61 49.51 30.64 83.76 49.57 31.39 80.69 2 0 14.95 -999 ? O1 SO4 F 718 >ASP.G 212 48.43 28.79 74.28 46.57 29.57 73.57 47.50 29.18 73.93 2 0 16.39 -999 ? O1 SO4 F 718 >ASN.G 213 48.29 32.96 71.53 48.29 33.96 69.67 48.29 33.46 70.60 2 0 19.40 -999 ? O1 SO4 F 718 >PRO.G 214 53.40 33.77 74.07 51.82 34.98 73.07 52.61 34.38 73.57 3 0 19.94 -999 ? O1 SO4 G 708 >PRO.G 215 52.55 39.92 73.50 52.10 38.45 71.90 52.33 39.18 72.70 3 0 16.05 -999 ? O1 SO4 G 708 >PRO~G 216 52.73 40.65 67.44 53.98 39.68 69.01 53.35 40.16 68.22 3 0 16.78 -999 ? O1 SO4 G 708 >ALA~G 217 57.67 41.80 69.47 59.09 41.37 69.15 58.38 41.59 69.31 2 0 13.98 -999 ? O1 SO4 G 708 >ALA~G 218 56.67 44.49 66.96 56.35 44.28 65.49 56.51 44.38 66.23 2 0 15.01 -999 ? O1 SO4 G 708 >LEU~G 219 52.32 44.22 69.10 50.31 44.84 69.65 51.32 44.53 69.38 3 0 14.24 -999 ? O1 SO4 G 708 >LEU~G 220 56.11 44.59 72.87 55.14 43.04 74.03 55.63 43.81 73.45 3 0 10.50 -999 ? O1 SO4 G 708 >GLN~G 221 59.69 48.98 69.36 61.06 48.68 67.75 60.38 48.83 68.56 2 0 10.59 -999 ? O1 SO4 G 708 >ALA~G 222 54.83 49.98 68.90 53.83 49.38 67.93 54.33 49.68 68.41 2 0 11.75 -999 ? O1 SO4 G 708 >MET?G 223 53.10 50.19 72.28 50.77 46.72 73.43 51.94 48.46 72.86 2 0 11.51 -999 ? O1 SO4 G 708 >ARG~G 224 58.24 48.35 75.16 58.42 45.32 75.73 58.33 46.84 75.45 2 0 7.56 -999 ? O1 SO4 G 708 >GLU~G 225 58.40 53.19 69.83 58.72 52.33 67.93 58.56 52.76 68.88 2 0 9.68 -999 ? O1 SO4 G 708 >ALA~G 226 53.07 55.11 71.84 51.88 54.18 71.63 52.48 54.64 71.73 2 0 10.03 -999 ? O1 SO4 G 708 >ARG~G 227 53.82 53.57 78.99 55.20 50.88 79.46 54.51 52.22 79.22 2 0 5.27 -999 ? O1 SO4 G 708 >ARG~G 228 60.11 55.99 74.22 60.60 53.03 73.53 60.35 54.51 73.87 2 0 -4.12 -999 ? O1 SO4 G 708s >ARG~G 229 54.55 59.35 69.24 54.30 56.43 68.39 54.43 57.89 68.82 2 0 11.18 -999 ? O2 SO4 G 708 >GLY~G 230 51.65 60.21 75.30 52.47 60.28 75.49 52.06 60.25 75.40 1 0 10.45 -999 ? O2 SO4 G 708 >ILE~G 231 54.75 59.65 79.02 55.24 58.86 80.16 54.99 59.26 79.59 3 0 7.15 -999 ? O2 SO4 G 708 >GLY~G 232 55.90 63.20 76.52 55.10 63.22 76.52 55.50 63.21 76.52 1 0 9.49 -999 ? O2 SO4 G 708 >HIS~G 233 53.93 65.21 73.28 55.77 64.92 72.31 54.85 65.07 72.79 3 0 12.55 -999 ? O2 SO4 G 708 >LEU~G 234 50.66 65.16 79.93 51.11 63.09 80.35 50.89 64.12 80.14 3 0 11.22 -999 ? O3 SO4 G 707 >ALA~G 235 48.94 68.52 77.61 49.72 69.81 77.41 49.33 69.16 77.51 2 0 11.41 -999 ? O2 SO4 G 707 >GLU~G 236 49.65 68.06 72.23 50.84 67.31 70.66 50.24 67.69 71.44 2 0 17.13 -999 ? O2 SO4 G 708 >VAL~G 237 46.58 64.10 75.24 47.36 62.12 75.83 46.97 63.11 75.54 3 0 15.36 -999 ? O2 SO4 G 707 >SER~G 238 44.68 66.11 77.86 45.79 65.96 80.01 45.24 66.04 78.93 2 0 10.17 -999 ? O2 SO4 G 707 >GLN~G 239 43.49 71.18 74.52 43.25 72.42 76.26 43.37 71.80 75.39 2 0 12.87 -999 ? O2 SO4 G 707 >ARG~G 240 42.73 62.92 72.04 40.00 61.68 71.31 41.36 62.30 71.67 2 0 20.84 -999 ? O1 SO4 G 715 >HIS~G 241 41.03 62.35 75.93 41.44 60.60 74.85 41.24 61.47 75.39 3 0 17.50 -999 ? O2 SO4 G 707 >ALA~G 242 39.08 67.62 78.15 39.99 68.83 78.36 39.53 68.23 78.25 2 0 12.72 -999 ? O2 SO4 G 707 >GLU~G 243 35.36 70.06 73.73 34.29 71.69 74.58 34.82 70.87 74.15 2 0 19.01 -999 ? O2 SO4 G 707 >LYS~G 244 34.68 65.78 75.49 36.22 63.86 70.61 35.45 64.82 73.05 2 0 22.31 -999 ? O2 SO4 G 707 >LEU~G 245 35.75 64.81 80.08 36.22 62.72 80.34 35.98 63.76 80.21 3 0 15.95 -999 ? O2 SO4 G 707 >GLY~G 246 33.50 68.83 80.18 34.18 68.39 80.48 33.84 68.61 80.33 1 0 16.28 -999 ? O2 SO4 G 707 >LEU.G 247 36.97 68.05 83.08 36.09 66.80 84.63 36.53 67.43 83.86 3 0 12.36 -999 ? O2 SO4 G 707 >PRO~G 248 38.33 72.57 84.68 38.84 71.37 82.87 38.59 71.97 83.77 3 0 9.89 -999 ? O2 SO4 G 707 >GLU~G 249 44.66 70.85 79.30 46.33 70.62 80.63 45.49 70.74 79.96 2 0 7.91 -999 ? O2 SO4 G 707 >ARG~G 250 43.75 73.83 86.60 44.65 74.40 89.48 44.20 74.12 88.04 2 0 -4.10 -999 ? O2 SO4 G 707s >VAL~G 251 42.03 68.38 85.89 40.09 68.40 86.84 41.06 68.39 86.36 3 0 7.24 -999 ? O2 SO4 G 707 >VAL~G 252 42.63 65.82 83.14 41.63 65.28 81.26 42.13 65.55 82.20 3 0 10.01 -999 ? O2 SO4 G 707 >GLN~G 253 48.52 67.72 82.47 49.54 69.55 82.13 49.03 68.63 82.30 2 0 6.96 -999 ? O2 SO4 G 707 >HIS~G 254 47.15 66.13 89.14 48.25 65.48 90.81 47.70 65.81 89.98 3 0 4.42 -999 ? O4 SO4 G 707 >TYR~G 255 42.48 61.53 85.63 41.11 59.08 85.41 41.80 60.31 85.52 3 0 12.09 -999 ? O4 SO4 G 707 >LEU~G 256 46.82 61.66 82.29 45.22 61.19 80.90 46.02 61.43 81.59 3 0 12.13 -999 ? O3 SO4 G 707 >TRP~G 257 51.58 64.03 88.10 55.10 63.74 86.37 53.34 63.89 87.24 3 0 7.89 -999 ? O3 SO4 G 707 >ASN~G 258 47.61 61.00 89.28 47.48 60.13 91.19 47.54 60.56 90.23 2 0 10.05 -999 ? O4 SO4 G 707 >PHE.G 259 46.47 56.76 85.79 43.72 56.67 86.36 45.10 56.72 86.08 3 0 14.20 -999 ? O4 SO4 G 707 >ARG.G 260 52.31 54.23 90.83 55.27 53.38 90.82 53.79 53.81 90.83 2 0 12.19 -999 ? O3 SO4 G 708 >TYR.G 261 50.73 54.57 82.32 48.63 56.40 82.15 49.68 55.48 82.24 3 0 11.01 -999 ? O3 SO4 G 708 >HIS.G 262 56.58 52.08 83.00 56.79 53.60 81.57 56.68 52.84 82.29 3 0 -4.45 -999 ? O3 SO4 G 708s >LEU.G 263 53.16 46.57 85.43 51.90 44.93 86.08 52.53 45.75 85.76 3 0 12.54 -999 ? O3 SO4 G 708 >GLU~G 264 57.70 50.22 87.53 58.39 52.19 87.96 58.05 51.20 87.75 2 0 8.60 -999 ? O3 SO4 G 708 >ALA~G 265 57.59 46.08 91.62 58.96 46.05 92.32 58.28 46.06 91.97 2 0 14.76 -999 ? O3 SO4 G 708 >PRO~G 266 57.22 49.95 93.65 55.98 48.10 93.40 56.60 49.02 93.53 3 0 15.02 -999 ? O3 SO4 G 708 >ASP~G 267 52.41 48.47 90.08 53.07 50.47 89.92 52.74 49.47 90.00 2 0 12.87 -999 ? O3 SO4 G 708 >ARG~G 268 54.77 43.42 88.26 56.82 41.88 86.58 55.80 42.65 87.42 2 0 14.00 -999 ? O3 SO4 G 708 >LEU~G 269 53.91 45.08 95.99 54.42 44.74 98.09 54.16 44.91 97.04 3 0 20.33 -999 ? O3 SO4 G 708 >GLY~G 270 49.62 45.87 95.30 49.86 45.21 94.81 49.74 45.54 95.06 1 0 16.53 -999 ? O4 SO4 G 715 >LEU~G 271 48.94 43.28 91.26 47.85 42.52 89.56 48.39 42.90 90.41 3 0 13.18 -999 ? O4 SO4 G 715 >ARG~G 272 52.74 38.95 94.08 55.10 40.92 93.83 53.92 39.94 93.96 2 0 19.66 -999 ? O3 SO4 G 708 >GLU~G 273 49.76 43.11 99.12 50.29 44.89 100.15 50.03 44.00 99.64 2 0 20.08 -999 ? O4 SO4 G 715 >PHE~G 274 42.93 43.60 94.67 40.28 43.50 93.77 41.61 43.55 94.22 3 0 9.93 -999 ? O4 SO4 G 715 >ALA~G 275 44.43 39.27 94.58 45.52 38.70 93.65 44.98 38.98 94.11 2 0 13.34 -999 ? O4 SO4 G 715 >ASP~G 276 46.24 37.53 98.76 47.93 36.60 97.89 47.09 37.06 98.32 2 0 18.18 -999 ? O2 SO4 F 718 >LEU~G 277 42.23 40.71 100.11 43.29 41.50 101.81 42.76 41.10 100.96 3 0 16.66 -999 ? O4 SO4 G 715 >ALA~G 278 39.67 39.41 96.74 39.71 40.50 95.67 39.69 39.95 96.21 2 0 10.95 -999 ? O4 SO4 G 715 >VAL~G 279 40.27 36.06 95.04 40.04 36.10 92.88 40.16 36.08 93.96 3 0 10.00 -999 ? O2 SO4 F 718 >PRO.G 280 39.92 34.57 99.02 41.24 34.12 97.27 40.58 34.34 98.15 3 0 13.89 -999 ? O1 SO4 F 714 >GLY.G 281 43.25 30.64 95.95 43.22 31.33 95.59 43.24 30.99 95.77 1 0 12.48 -999 ? O1 SO4 F 714 >HIS.G 282 45.04 34.46 93.06 46.56 35.30 94.24 45.80 34.88 93.65 3 0 13.98 -999 ? O2 SO4 F 718 >ALA.G 283 46.27 30.86 90.21 46.02 30.58 88.73 46.15 30.72 89.47 2 0 11.98 -999 ? O1 SO4 F 714 >GLU.G 284 52.30 32.53 90.30 54.11 31.52 89.92 53.21 32.02 90.11 2 0 20.07 -999 ? O1 SO4 F 718 >LEU.G 285 49.81 37.06 89.15 47.98 37.75 90.09 48.90 37.41 89.62 3 0 14.85 -999 ? O1 SO4 F 718 >THR.G 286 52.43 35.41 85.58 52.11 33.35 84.97 52.27 34.38 85.28 2 0 16.95 -999 ? O1 SO4 F 718 >PHE.G 287 53.83 39.45 85.29 52.35 39.91 87.64 53.09 39.68 86.46 3 0 17.02 -999 ? O3 SO4 G 708 >PRO.H 16 64.08 93.88 98.04 62.63 92.18 98.23 63.36 93.03 98.13 3 0 25.70 -999 ? O3 SO4 H 716 >TYR^H 17 60.65 86.30 99.08 60.25 84.11 100.76 60.45 85.20 99.92 3 0 19.93 -999 ? O3 SO4 H 716 >ARG^H 18 67.78 88.20 99.18 67.79 88.12 102.27 67.79 88.16 100.73 2 0 19.55 -999 ? O3 SO4 H 716 >ALA^H 19 65.20 82.38 96.15 64.05 81.99 95.25 64.63 82.19 95.70 2 0 16.37 -999 ? O3 SO4 H 716 >GLY^H 20 68.22 80.13 95.81 67.44 79.76 95.76 67.83 79.95 95.78 1 0 12.95 -999 ? O3 SO4 H 716 >TRP^H 21 65.19 78.98 90.90 62.83 78.53 94.01 64.01 78.76 92.46 3 0 15.40 -999 ? O3 SO4 H 716 >ILE.H 22 70.26 73.31 93.96 70.37 73.04 95.44 70.32 73.17 94.70 3 0 7.99 -999 ? O3 SO4 H 716 >HIS.H 23 68.44 75.50 87.88 66.95 76.93 87.54 67.69 76.22 87.71 3 0 15.99 -999 ? O3 SO4 H 716 >PHE~H 24 70.18 68.89 91.31 71.92 69.33 93.48 71.05 69.11 92.39 3 0 8.05 -999 ? O4 SO4 H 716 >THR~H 25 67.74 67.97 86.05 68.39 66.89 84.29 68.07 67.43 85.17 2 0 15.91 -999 ? O2 SO4 G 708 >ASN~H 26 65.50 65.39 89.58 66.41 66.40 91.23 65.95 65.89 90.40 2 0 10.74 -999 ? O4 SO4 H 716 >VAL~H 27 63.67 69.64 89.16 64.17 71.26 90.50 63.92 70.45 89.83 3 0 13.77 -999 ? O4 SO4 H 716 >ALA~H 28 63.49 70.97 85.57 64.15 70.30 84.37 63.82 70.63 84.97 2 0 15.89 -999 ? O3 SO4 G 707 >PRO~H 29 60.15 68.10 85.15 60.45 70.30 85.29 60.30 69.20 85.22 3 0 12.02 -999 ? O3 SO4 G 707 >ILE~H 30 59.29 72.64 89.37 58.68 72.37 90.65 58.98 72.51 90.01 3 0 10.19 -999 ? O3 SO4 G 707 >LEU~H 31 63.26 75.54 88.02 63.47 75.78 90.17 63.36 75.66 89.09 3 0 15.30 -999 ? O3 SO4 G 707 >ASP~H 32 62.35 74.39 82.54 64.14 73.28 82.37 63.24 73.84 82.45 2 0 16.92 -999 ? O3 SO4 G 707 >SER.H 33 59.48 77.82 82.69 57.31 76.79 82.92 58.40 77.30 82.81 2 0 12.41 -999 ? O3 SO4 G 707 >LEU.H 34 59.92 79.11 87.34 59.50 79.86 89.33 59.71 79.49 88.33 3 0 13.80 -999 ? O1 SO4 G 707 >GLU.H 35 56.48 83.26 84.20 55.45 84.26 82.61 55.96 83.76 83.40 2 0 16.18 -999 ? O1 SO4 G 707 >LEU.H 36 60.65 85.44 89.34 62.12 84.02 90.03 61.39 84.73 89.69 3 0 18.22 -999 ? O1 SO4 G 707 >PRO.H 37 56.43 86.69 91.81 57.16 87.18 89.77 56.79 86.93 90.79 3 0 17.09 -999 ? O1 SO4 G 707 >PRO.H 38 56.28 92.08 89.02 57.57 90.74 90.24 56.92 91.41 89.63 3 0 21.16 -999 ? O1 SO4 G 707 >GLY.H 39 59.68 91.57 93.85 59.95 91.03 93.37 59.81 91.30 93.61 1 0 22.80 -999 ? O1 SO4 G 707 >VAL^H 40 61.44 88.22 93.85 59.80 86.78 93.71 60.62 87.50 93.78 3 0 20.00 -999 ? O1 SO4 G 707 >THR^H 41 64.82 87.38 92.38 65.87 89.10 93.10 65.34 88.24 92.74 2 0 22.52 -999 ? O3 SO4 H 716 >ALA^H 42 66.72 84.13 92.05 65.88 83.11 91.27 66.30 83.62 91.66 2 0 18.35 -999 ? O3 SO4 H 716 >ILE^H 43 71.21 83.51 93.13 71.52 84.01 94.40 71.36 83.76 93.77 3 0 16.54 -999 ? O3 SO4 H 716 >THR^H 44 71.80 79.39 91.81 72.29 78.29 90.01 72.04 78.84 90.91 2 0 14.60 -999 ? O3 SO4 H 716 >GLY.H 45 74.71 77.31 93.03 74.06 76.81 92.98 74.39 77.06 93.00 1 0 11.99 -999 ? O3 SO4 H 716 >VAL~H 46 75.75 74.07 94.73 77.93 74.06 94.65 76.84 74.07 94.69 3 0 9.04 -999 ? O1 SO4 H 716 >PRO~H 47 73.66 70.63 96.42 74.22 72.67 97.09 73.94 71.65 96.76 3 0 5.55 -999 ? O1 SO4 H 716 >THR~H 48 76.54 73.60 100.25 78.59 73.03 100.71 77.56 73.32 100.48 2 0 6.43 -999 ? O1 SO4 H 716 >GLN~H 49 76.59 79.19 97.53 77.90 80.04 96.07 77.24 79.62 96.80 2 0 13.33 -999 ? O1 SO4 H 716 >MET?H 50 72.54 77.20 98.87 71.61 78.90 96.03 72.07 78.05 97.45 2 0 11.18 -999 ? O3 SO4 H 716 >ASN~H 51 72.21 74.14 102.72 71.74 72.52 101.44 71.97 73.33 102.08 2 0 -3.47 -999 ? O3 SO4 H 716s >ALA~H 52 74.26 77.88 103.76 75.72 78.02 103.34 74.99 77.95 103.55 2 0 9.88 -999 ? O3 SO4 H 716 >ALA~H 53 72.48 80.71 101.96 72.33 80.79 100.44 72.40 80.75 101.20 2 0 11.76 -999 ? O3 SO4 H 716 >LEU~H 54 68.34 78.39 102.95 66.21 78.07 103.05 67.28 78.23 103.00 3 0 10.47 -999 ? O3 SO4 H 716 >LEU~H 55 71.27 78.20 107.18 70.74 76.17 107.67 71.01 77.19 107.42 3 0 10.21 -999 ? O3 SO4 H 716 >SER~H 56 72.40 82.47 106.69 73.31 83.27 104.59 72.85 82.87 105.64 2 0 14.63 -999 ? O3 SO4 H 716 >GLY~H 57 69.55 84.58 105.39 70.13 84.39 104.84 69.84 84.49 105.11 1 0 16.23 -999 ? O3 SO4 H 716 >GLU.H 58 73.62 85.49 102.37 73.46 87.58 102.75 73.54 86.53 102.56 2 0 18.62 -999 ? O3 SO4 H 716 >VAL.H 59 68.23 83.54 100.43 68.47 82.10 98.82 68.35 82.82 99.63 3 0 14.34 -999 ? O3 SO4 H 716 >ASP.H 60 63.66 84.41 101.45 64.51 86.34 101.68 64.08 85.37 101.56 2 0 18.85 -999 ? O3 SO4 H 716 >ILE^H 61 62.27 80.21 99.41 61.26 79.89 98.43 61.76 80.05 98.92 3 0 15.24 -999 ? O3 SO4 H 716 >ALA^H 62 65.39 77.07 98.43 66.84 77.16 98.90 66.12 77.11 98.67 2 0 9.93 -999 ? O3 SO4 H 716 >ASN^H 63 64.56 73.02 95.89 66.17 73.34 94.52 65.37 73.18 95.21 2 0 9.96 -999 ? O3 SO4 H 716 >VAL^H 64 66.93 71.60 99.90 66.79 72.90 101.63 66.86 72.25 100.77 3 0 6.12 -999 ? O3 SO4 H 716 >SER^H 65 67.48 67.93 100.67 69.30 67.77 102.19 68.39 67.85 101.43 2 0 -3.16 -999 ? O3 SO4 H 716s >ALA~H 66 65.11 66.15 103.06 64.53 64.76 102.82 64.82 65.46 102.94 2 0 8.50 -999 ? O2 SO4 H 716 >VAL~H 67 67.85 65.61 105.64 69.41 64.10 105.77 68.63 64.85 105.71 3 0 5.66 -999 ? O2 SO4 H 716 >GLU~H 68 69.43 71.54 104.49 71.17 71.96 105.63 70.30 71.75 105.06 2 0 5.26 -999 ? O3 SO4 H 716 >PHE~H 69 62.64 70.12 105.78 60.08 70.45 106.90 61.36 70.29 106.34 3 0 11.88 -999 ? O3 SO4 H 716 >ILE~H 70 64.78 66.07 108.72 64.32 64.78 108.64 64.55 65.42 108.68 3 0 10.39 -999 ? O2 SO4 H 716 >ARG~H 71 71.00 66.65 110.42 72.78 65.98 108.04 71.89 66.32 109.23 2 0 5.69 -999 ? O2 SO4 H 716 >HIS~H 72 68.72 73.15 109.72 70.81 72.96 109.73 69.77 73.06 109.72 3 0 9.57 -999 ? O3 SO4 H 716 >ALA.H 73 62.87 71.55 111.16 62.27 70.17 111.33 62.57 70.86 111.24 2 0 14.04 -999 ? O3 SO4 H 716 >ASP.H 74 64.08 73.70 115.35 66.02 73.40 114.56 65.05 73.55 114.95 2 0 15.18 -999 ? O3 SO4 H 716 >THR.H 75 63.61 76.95 112.29 65.74 77.22 112.35 64.68 77.09 112.32 2 0 15.10 -999 ? O3 SO4 H 716 >LEU^H 76 63.53 75.17 107.85 65.34 76.00 107.00 64.44 75.59 107.43 3 0 11.74 -999 ? O3 SO4 H 716 >ALA^H 77 59.17 74.94 107.26 58.05 75.93 107.54 58.61 75.44 107.40 2 0 16.79 -999 ? O3 SO4 H 716 >ALA^H 78 58.44 73.57 103.80 58.93 72.15 103.60 58.68 72.86 103.70 2 0 13.68 -999 ? O3 SO4 H 716 >LEU.H 79 56.07 74.48 99.64 56.52 76.45 98.90 56.29 75.47 99.27 3 0 12.34 -999 ? O1 SO4 G 707 >PRO.H 80 51.52 73.40 101.43 53.38 72.18 101.38 52.45 72.79 101.40 3 0 11.68 -999 ? O1 SO4 G 707 >ASP.H 81 51.38 71.23 97.11 51.78 73.17 96.35 51.58 72.20 96.73 2 0 6.90 -999 ? O1 SO4 G 707 >PHE.H 82 56.07 72.81 95.21 54.66 74.30 93.29 55.36 73.56 94.25 3 0 8.16 -999 ? O1 SO4 G 707 >SER.H 83 58.65 67.76 96.54 57.22 65.82 96.31 57.94 66.79 96.42 2 0 11.51 -999 ? O3 SO4 G 707 >VAL^H 84 61.24 65.71 94.71 63.02 66.55 93.83 62.13 66.13 94.27 3 0 11.92 -999 ? O4 SO4 H 716 >ALA^H 85 60.23 62.17 95.63 59.06 62.17 96.62 59.64 62.17 96.12 2 0 14.67 -999 ? O3 SO4 G 707 >VAL^H 86 59.94 58.71 94.09 62.00 58.72 93.33 60.97 58.72 93.71 3 0 14.96 -999 ? O3 SO4 G 708 >LEU.H 87 57.00 55.01 94.45 55.99 53.40 95.48 56.49 54.21 94.97 3 0 15.75 -999 ? O3 SO4 G 708 >GLY.H 88 61.00 52.61 93.64 61.28 53.40 93.87 61.14 53.00 93.75 1 0 14.02 -999 ? O3 SO4 G 708 >PRO.H 89 63.36 52.57 89.89 63.57 53.29 91.99 63.47 52.93 90.93 3 0 11.74 -999 ? O3 SO4 G 708 >VAL.H 90 65.39 57.20 91.50 66.43 58.54 92.88 65.91 57.87 92.19 3 0 13.78 -999 ? O4 SO4 H 716 >TYR.H 91 66.66 55.70 87.36 64.68 53.85 86.66 65.67 54.77 87.01 3 0 9.22 -999 ? O3 SO4 G 708 >SER.H 92 70.37 59.46 90.40 68.79 61.26 90.84 69.58 60.36 90.62 2 0 11.50 -999 ? O4 SO4 H 716 >VAL^H 93 71.33 58.32 93.93 70.23 59.26 95.58 70.78 58.79 94.76 3 0 9.98 -999 ? O4 SO4 H 716 >ASN^H 94 73.79 55.02 91.90 72.16 55.68 90.71 72.98 55.35 91.31 2 0 14.73 -999 ? O4 SO4 H 716 >LEU^H 95 75.73 52.32 96.35 77.16 51.80 97.90 76.45 52.06 97.12 3 0 15.79 -999 ? O4 SO4 H 716 >PHE^H 96 78.36 53.37 90.66 76.77 55.04 89.06 77.57 54.20 89.86 3 0 17.17 -999 ? O4 SO4 H 716 >HIS^H 97 78.35 47.40 94.79 76.41 46.67 94.48 77.38 47.04 94.64 3 0 21.32 -999 ? O4 SO4 H 716 >THR.H 98 82.57 45.74 92.29 84.46 46.71 92.04 83.52 46.23 92.17 2 0 24.93 -999 ? O4 SO4 H 716 >CYH.H 99 81.70 43.21 95.03 82.82 44.41 97.35 82.26 43.81 96.19 2 0 25.04 -999 ? O4 SO4 H 716 >PRO~H 100 78.93 39.99 96.06 79.16 42.15 96.50 79.04 41.07 96.28 3 0 27.07 -999 ? O4 SO4 H 716 >LEU~H 101 75.83 44.98 99.75 74.95 46.66 98.70 75.39 45.82 99.23 3 0 21.46 -999 ? O4 SO4 H 716 >PRO~H 102 76.28 40.94 101.73 77.82 42.54 101.86 77.05 41.74 101.79 3 0 25.68 -999 ? O2 SO4 H 716 >GLU~H 103 81.74 39.82 100.33 82.18 38.69 98.60 81.96 39.25 99.47 2 0 30.02 -999 ? O4 SO4 H 716 >LEU~H 104 80.70 46.85 100.70 80.25 48.11 99.02 80.48 47.48 99.86 3 0 21.15 -999 ? O4 SO4 H 716 >ARG.H 105 85.28 44.43 104.15 83.57 42.24 105.50 84.43 43.34 104.82 2 0 27.25 -999 ? O2 SO4 H 716 >ARG^H 106 89.57 50.07 101.18 90.08 53.04 100.57 89.83 51.55 100.87 2 0 21.91 -999 ? O1 SO4 H 716 >VAL^H 107 83.20 53.24 100.07 81.04 52.91 100.15 82.12 53.07 100.11 3 0 16.98 -999 ? O4 SO4 H 716 >ALA^H 108 84.07 56.61 98.53 84.87 56.74 97.25 84.47 56.67 97.89 2 0 16.08 -999 ? O1 SO4 H 716 >LEU^H 109 81.46 60.04 100.53 80.48 58.81 102.01 80.97 59.43 101.27 3 0 11.05 -999 ? O1 SO4 H 716 >THR.H 110 81.77 61.67 95.98 80.56 61.80 94.21 81.16 61.74 95.09 2 0 11.25 -999 ? O4 SO4 H 716 >SER.H 111 80.19 64.93 97.20 78.82 66.81 96.50 79.51 65.87 96.85 2 0 6.61 -999 ? O1 SO4 H 716 >GLN.H 112 81.38 68.51 100.56 82.04 69.12 98.63 81.71 68.81 99.60 2 0 -8.16 -999 ? O1 SO4 H 716s >SER~H 113 75.87 65.52 100.31 73.94 64.57 99.17 74.90 65.04 99.74 2 0 -3.01 -999 ? O4 SO4 H 716s >ALA~H 114 74.48 64.70 103.72 74.09 65.72 104.78 74.29 65.21 104.25 2 0 -3.02 -999 ? O2 SO4 H 716s >MET?H 115 71.41 63.43 101.89 67.99 63.29 101.40 69.70 63.36 101.65 2 0 -6.05 -999 ? O4 SO4 H 716s >SER~H 116 73.28 60.67 100.12 75.46 61.57 99.46 74.37 61.12 99.79 2 0 6.27 -999 ? O4 SO4 H 716 >VAL~H 117 75.41 59.82 103.17 77.25 60.67 103.97 76.33 60.24 103.57 3 0 7.79 -999 ? O2 SO4 H 716 >ALA~H 118 72.53 59.78 105.65 71.59 60.96 105.95 72.06 60.37 105.80 2 0 7.11 -999 ? O2 SO4 H 716 >LEU~H 119 69.81 57.89 102.08 68.14 56.82 101.20 68.98 57.36 101.64 3 0 10.41 -999 ? O2 SO4 H 716 >LEU~H 120 74.67 55.71 102.08 76.14 54.27 101.37 75.41 54.99 101.73 3 0 12.38 -999 ? O2 SO4 H 716 >GLU~H 121 76.07 56.64 106.82 77.24 57.49 108.35 76.65 57.06 107.58 2 0 12.11 -999 ? O2 SO4 H 716 >VAL~H 122 70.65 54.30 107.36 68.74 55.36 107.60 69.70 54.83 107.48 3 0 13.55 -999 ? O2 SO4 H 716 >LEU~H 123 70.49 51.69 103.27 68.91 52.46 102.01 69.70 52.08 102.64 3 0 15.27 -999 ? O2 SO4 H 716 >LEU~H 124 75.18 50.71 105.62 76.45 50.74 103.87 75.82 50.72 104.75 3 0 16.78 -999 ? O2 SO4 H 716 >ARG~H 125 73.75 53.18 111.18 75.21 55.82 111.80 74.48 54.50 111.49 2 0 14.82 -999 ? O2 SO4 H 716 >GLN~H 126 67.70 49.62 108.27 66.73 49.38 110.15 67.22 49.50 109.21 2 0 20.17 -999 ? O2 SO4 H 716 >LYS~H 127 71.80 45.43 107.07 70.28 45.10 101.80 71.04 45.26 104.43 2 0 22.09 -999 ? O2 SO4 H 716 >GLY.H 128 74.39 45.41 109.84 74.55 45.63 109.09 74.47 45.52 109.47 1 0 22.93 -999 ? O2 SO4 H 716 >LEU.H 129 77.00 46.50 105.97 76.29 44.88 104.73 76.65 45.69 105.35 3 0 21.91 -999 ? O2 SO4 H 716 >SER.H 130 79.94 48.85 108.42 80.72 47.47 110.27 80.33 48.16 109.35 2 0 22.55 -999 ? O2 SO4 H 716 >PRO.H 131 80.59 49.92 104.23 81.82 49.32 105.97 81.21 49.62 105.10 3 0 19.57 -999 ? O2 SO4 H 716 >VAL^H 132 84.88 52.35 105.62 87.03 52.32 105.99 85.96 52.33 105.81 3 0 20.08 -999 ? O2 SO4 H 716 >LEU^H 133 82.14 56.19 104.92 80.21 55.22 104.76 81.18 55.70 104.84 3 0 14.35 -999 ? O2 SO4 H 716 >GLU^H 134 87.99 56.66 103.51 89.70 55.69 102.73 88.85 56.17 103.12 2 0 19.92 -999 ? O1 SO4 H 716 >ARG^H 135 83.22 63.69 101.12 83.60 65.43 98.62 83.41 64.57 99.87 2 0 10.01 -999 ? O1 SO4 H 716 >ALA.H 136 87.11 61.55 97.78 87.73 60.18 97.58 87.42 60.87 97.68 2 0 16.04 -999 ? O1 SO4 H 716 >GLU.H 137 85.82 64.69 92.71 83.75 64.16 92.76 84.79 64.42 92.73 2 0 13.25 -999 ? O1 SO4 H 716 >GLY.H 138 86.18 61.11 90.87 85.40 61.20 91.24 85.79 61.15 91.06 1 0 17.22 -999 ? O1 SO4 H 716 >THR~H 139 83.71 59.20 88.75 84.51 59.19 86.75 84.11 59.19 87.75 2 0 19.57 -999 ? O4 SO4 H 716 >ALA~H 140 82.24 55.87 89.78 80.89 55.30 89.38 81.57 55.58 89.58 2 0 17.96 -999 ? O4 SO4 H 716 >GLU~H 141 83.39 53.00 85.66 82.80 53.02 83.63 83.10 53.01 84.64 2 0 21.47 -999 ? O4 SO4 G 708 >SER~H 142 87.74 56.26 88.39 87.46 58.47 87.39 87.60 57.36 87.89 2 0 21.38 -999 ? O1 SO4 H 716 >LEU~H 143 86.41 56.33 92.99 86.76 58.26 93.90 86.59 57.30 93.45 3 0 18.15 -999 ? O1 SO4 H 716 >LEU~H 144 85.27 51.56 90.80 83.40 50.90 91.67 84.34 51.23 91.24 3 0 21.64 -999 ? O4 SO4 H 716 >ALA~H 145 89.73 51.30 89.82 89.86 51.45 88.31 89.80 51.38 89.07 2 0 26.13 -999 ? O4 SO4 H 716 >ALA.H 146 91.55 53.34 92.46 91.31 54.85 92.36 91.43 54.10 92.41 2 0 23.34 -999 ? O1 SO4 H 716 >GLY.H 147 91.10 51.12 95.50 90.47 51.34 95.24 90.79 51.23 95.37 1 0 24.63 -999 ? O1 SO4 H 716 >TYR.H 148 87.32 53.78 97.11 88.43 56.05 98.31 87.87 54.92 97.71 3 0 19.31 -999 ? O1 SO4 H 716 >ASP.H 149 84.40 47.77 97.91 86.00 46.58 98.63 85.20 47.18 98.27 2 0 24.57 -999 ? O4 SO4 H 716 >GLY^H 150 82.01 51.10 96.21 82.69 51.50 96.42 82.35 51.30 96.32 1 0 18.97 -999 ? O4 SO4 H 716 >VAL^H 151 81.38 54.73 95.30 82.78 55.58 93.87 82.08 55.15 94.59 3 0 16.23 -999 ? O4 SO4 H 716 >LEU^H 152 78.05 57.22 97.72 76.11 57.74 98.54 77.08 57.48 98.13 3 0 10.80 -999 ? O4 SO4 H 716 >ARG^H 153 79.90 59.03 91.16 80.86 61.82 90.35 80.38 60.42 90.76 2 0 13.83 -999 ? O4 SO4 H 716 >ILE^H 154 73.76 62.23 94.63 74.25 62.77 95.01 74.00 62.50 94.82 3 0 7.10 -999 ? O4 SO4 H 716 >GLY~H 155 72.85 64.18 90.87 73.00 63.41 90.64 72.92 63.79 90.76 1 0 9.63 -999 ? O4 SO4 H 716 >ASP~H 156 73.32 65.64 86.28 71.60 66.91 86.45 72.46 66.28 86.37 2 0 13.63 -999 ? O4 SO4 H 716 >ASP~H 157 77.93 63.19 87.72 78.65 65.01 86.90 78.29 64.10 87.31 2 0 14.65 -999 ? O4 SO4 H 716 >ALA~H 158 75.08 59.78 88.90 74.39 59.88 90.25 74.74 59.83 89.58 2 0 12.29 -999 ? O4 SO4 H 716 >LEU~H 159 71.36 60.45 85.86 69.54 60.06 84.76 70.45 60.25 85.31 3 0 13.07 -999 ? O4 SO4 G 708 >ARG~H 160 75.90 62.87 82.00 78.71 64.00 81.57 77.31 63.43 81.79 2 0 19.73 -999 ? O4 SO4 H 716 >GLU~H 161 79.18 58.51 86.02 80.17 59.26 87.73 79.67 58.88 86.88 2 0 16.47 -999 ? O4 SO4 H 716 >TRP~H 162 71.95 52.81 86.62 69.46 54.05 83.83 70.71 53.43 85.23 3 0 11.19 -999 ? O4 SO4 G 708 >TYR~H 163 72.56 55.47 80.00 71.60 54.71 77.47 72.08 55.09 78.73 3 0 10.23 -999 ? O4 SO4 G 708 >GLY~H 164 77.39 54.35 81.29 76.89 53.82 81.74 77.14 54.09 81.51 1 0 15.71 -999 ? O4 SO4 G 708 >VAL~H 165 77.51 51.08 83.23 78.02 50.56 85.28 77.77 50.82 84.26 3 0 17.05 -999 ? O4 SO4 G 708 >VAL~H 166 74.13 49.59 82.44 72.55 48.94 83.76 73.34 49.27 83.10 3 0 12.97 -999 ? O4 SO4 G 708 >GLY.H 167 73.03 50.05 78.85 73.73 49.65 78.93 73.38 49.85 78.89 1 0 11.47 -999 ? O4 SO4 G 708 >PRO.H 168 73.79 50.66 74.26 73.29 50.94 76.40 73.54 50.80 75.33 3 0 12.10 -999 ? O4 SO4 G 708 >LEU.H 169 68.11 52.33 76.55 66.20 52.00 77.48 67.15 52.17 77.01 3 0 5.36 -999 ? O4 SO4 G 708 >THR.H 170 67.77 49.51 72.72 68.19 47.40 72.97 67.98 48.45 72.85 2 0 9.95 -999 ? O4 SO4 G 708 >PRO.H 171 66.04 50.26 68.94 65.32 50.48 71.03 65.68 50.37 69.99 3 0 9.40 -999 ? O4 SO4 G 708 >GLU.H 172 65.07 45.68 71.38 66.16 46.34 69.69 65.61 46.01 70.54 2 0 11.68 -999 ? O4 SO4 G 708 >ARG.H 173 65.88 43.95 76.26 67.06 41.10 76.32 66.47 42.53 76.29 2 0 13.29 -999 ? O4 SO4 G 708 >THR~H 174 62.41 49.60 78.09 60.75 49.12 79.39 61.58 49.36 78.74 2 0 -4.00 -999 ? O1 SO4 G 708s >MET?H 175 64.38 51.55 80.72 65.56 55.39 82.01 64.97 53.47 81.37 2 0 -5.64 -999 ? O4 SO4 G 708s >THR~H 176 62.89 49.48 83.56 60.79 50.02 83.76 61.84 49.75 83.66 2 0 5.45 -999 ? O3 SO4 G 708 >SER~H 177 64.33 46.47 81.73 62.39 46.49 80.26 63.36 46.48 81.00 2 0 7.10 -999 ? O4 SO4 G 708 >LEU~H 178 68.48 48.93 82.06 68.89 50.33 80.46 68.69 49.63 81.26 3 0 8.19 -999 ? O4 SO4 G 708 >PRO.H 179 71.82 45.45 82.22 69.97 45.57 83.44 70.89 45.51 82.83 3 0 12.66 -999 ? O4 SO4 G 708 >HIS.H 180 69.70 46.23 88.68 67.65 46.68 88.60 68.67 46.46 88.64 3 0 14.15 -999 ? O4 SO4 G 708 >THR^H 181 75.31 45.18 86.49 76.16 43.65 87.76 75.73 44.41 87.13 2 0 19.60 -999 ? O4 SO4 G 708 >GLY^H 182 77.72 46.12 83.74 78.14 46.04 84.47 77.93 46.08 84.10 1 0 18.11 -999 ? O4 SO4 G 708 >ARG.H 183 82.65 47.88 80.48 81.15 50.44 81.16 81.90 49.16 80.82 2 0 19.55 -999 ? O4 SO4 G 708 >GLY.H 184 81.66 43.88 86.60 81.22 44.52 86.46 81.44 44.20 86.53 1 0 23.33 -999 ? O4 SO4 G 708 >ILE^H 185 80.41 48.36 87.79 81.19 49.59 87.92 80.80 48.97 87.85 3 0 21.55 -999 ? O4 SO4 G 708 >THR^H 186 76.79 46.81 90.08 75.98 45.11 91.13 76.38 45.96 90.61 2 0 20.72 -999 ? O4 SO4 G 708 >VAL^H 187 74.64 49.87 90.55 74.58 51.43 89.06 74.61 50.65 89.81 3 0 17.34 -999 ? O4 SO4 G 708 >THR^H 188 72.45 49.75 93.65 72.57 48.56 95.46 72.51 49.15 94.56 2 0 19.07 -999 ? O4 SO4 H 716 >ASP^H 189 68.50 52.30 92.71 67.51 54.15 92.55 68.00 53.22 92.63 2 0 14.81 -999 ? O3 SO4 G 708 >LEU~H 190 70.05 54.85 97.79 72.10 54.54 98.49 71.08 54.70 98.14 3 0 12.60 -999 ? O4 SO4 H 716 >ALA~H 191 65.61 54.68 96.62 65.04 55.61 95.54 65.33 55.15 96.08 2 0 14.40 -999 ? O4 SO4 H 716 >GLN~H 192 64.97 49.01 94.03 62.83 49.02 93.82 63.90 49.02 93.92 2 0 15.08 -999 ? O3 SO4 G 708 >GLU~H 193 69.20 49.60 98.25 69.33 47.48 98.32 69.27 48.54 98.28 2 0 19.92 -999 ? O4 SO4 H 716 >TRP~H 194 62.09 54.73 100.90 63.04 55.26 104.68 62.57 55.00 102.79 3 0 15.76 -999 ? O2 SO4 H 716 >PHE~H 195 59.89 49.75 97.08 57.65 48.10 96.66 58.77 48.92 96.87 3 0 17.87 -999 ? O3 SO4 G 708 >ASP~H 196 63.86 46.44 99.19 63.96 46.11 97.10 63.91 46.27 98.15 2 0 19.32 -999 ? O3 SO4 G 708 >LEU~H 197 64.04 49.01 103.77 64.84 49.13 105.80 64.44 49.07 104.79 3 0 19.92 -999 ? O2 SO4 H 716 >THR~H 198 59.73 50.16 103.78 60.55 52.18 103.74 60.14 51.17 103.76 2 0 19.25 -999 ? O2 SO4 H 716 >GLY~H 199 57.52 49.60 100.75 57.78 50.35 101.06 57.65 49.98 100.90 1 0 21.61 -999 ? O3 SO4 G 708 >HIS.H 200 55.99 53.24 102.95 54.80 52.28 104.38 55.40 52.76 103.66 3 0 22.48 -999 ? O2 SO4 H 716 >PRO.H 201 55.83 56.64 98.26 57.81 55.89 98.99 56.82 56.27 98.63 3 0 18.37 -999 ? O3 SO4 G 707 >PHE^H 202 63.71 58.26 100.22 65.56 59.36 102.02 64.64 58.81 101.12 3 0 11.46 -999 ? O4 SO4 H 716 >THR^H 203 61.31 62.16 99.51 59.81 63.55 100.17 60.56 62.85 99.84 2 0 13.18 -999 ? O4 SO4 H 716 >PHE^H 204 65.75 61.74 97.14 66.46 59.03 96.99 66.10 60.39 97.06 3 0 9.73 -999 ? O4 SO4 H 716 >ALA^H 205 63.98 67.24 98.64 64.78 67.89 97.51 64.38 67.57 98.08 2 0 8.17 -999 ? O4 SO4 H 716 >VAL^H 206 61.47 69.94 99.50 61.17 69.22 101.54 61.32 69.58 100.52 3 0 10.78 -999 ? O3 SO4 H 716 >TRP^H 207 61.14 75.42 96.27 61.08 71.93 94.45 61.11 73.67 95.36 3 0 13.29 -999 ? O3 SO4 H 716 >ALA^H 208 62.17 75.22 102.70 63.18 74.43 103.55 62.68 74.83 103.13 2 0 10.61 -999 ? O3 SO4 H 716 >TYR^H 209 59.74 79.13 103.81 57.16 78.28 104.44 58.45 78.71 104.12 3 0 16.91 -999 ? O3 SO4 H 716 >ARG^H 210 65.63 82.53 108.20 65.76 83.82 105.41 65.69 83.17 106.81 2 0 16.55 -999 ? O3 SO4 H 716 >LYS.H 211 59.17 79.91 109.60 59.27 74.95 113.59 59.22 77.43 111.59 2 0 18.67 -999 ? O3 SO4 H 716 >ASP.H 212 59.55 84.33 111.43 61.67 84.39 111.27 60.61 84.36 111.35 2 0 21.02 -999 ? O3 SO4 H 716 >ASN.H 213 61.08 84.69 106.43 61.65 85.76 104.68 61.36 85.23 105.55 2 0 19.96 -999 ? O3 SO4 H 716 >PRO.H 214 55.59 82.93 106.29 57.28 83.21 104.89 56.43 83.07 105.59 3 0 20.34 -999 ? O1 SO4 G 707 >PRO.H 215 57.65 80.88 100.78 57.00 82.97 101.22 57.33 81.92 101.00 3 0 16.97 -999 ? O1 SO4 G 707 >PRO~H 216 56.57 86.22 97.37 55.34 85.24 98.94 55.96 85.73 98.16 3 0 17.39 -999 ? O1 SO4 G 707 >ALA~H 217 51.56 84.10 97.28 50.16 84.67 97.50 50.86 84.38 97.39 2 0 14.47 -999 ? O1 SO4 G 707 >ALA~H 218 52.61 85.24 93.80 53.01 86.66 93.42 52.81 85.95 93.61 2 0 15.56 -999 ? O1 SO4 G 707 >LEU~H 219 56.81 83.05 94.89 58.82 82.33 94.57 57.81 82.69 94.73 3 0 14.86 -999 ? O1 SO4 G 707 >LEU~H 220 52.70 79.77 96.11 53.56 79.55 98.08 53.13 79.66 97.10 3 0 11.12 -999 ? O1 SO4 G 707 >GLN~H 221 49.20 81.49 90.86 47.68 82.98 90.86 48.44 82.24 90.86 2 0 10.86 -999 ? O1 SO4 G 707 >ALA~H 222 54.08 81.01 89.68 55.18 82.07 89.82 54.63 81.54 89.75 2 0 12.14 -999 ? O1 SO4 G 707 >MET?H 223 55.68 77.71 90.73 58.02 78.04 94.32 56.85 77.87 92.52 2 0 12.04 -999 ? O1 SO4 G 707 >ARG~H 224 50.41 76.30 93.53 50.19 76.67 96.56 50.30 76.48 95.04 2 0 7.79 -999 ? O1 SO4 G 707 >GLU~H 225 50.59 79.53 87.11 48.90 79.38 85.85 49.75 79.45 86.48 2 0 8.51 -999 ? O2 SO4 G 707 >ALA~H 226 55.40 76.28 85.86 56.68 76.83 86.50 56.04 76.56 86.18 2 0 10.46 -999 ? O1 SO4 G 707 >ARG~H 227 54.47 70.54 90.31 53.05 71.16 92.95 53.76 70.85 91.63 2 0 5.40 -999 ? O3 SO4 G 707 >ARG~H 228 48.46 73.87 86.48 47.95 75.74 88.85 48.21 74.80 87.66 2 0 -3.99 -999 ? O1 SO4 G 707s >ARG~H 229 53.92 77.14 80.93 54.24 79.09 83.27 54.08 78.12 82.10 2 0 11.56 -999 ? O2 SO4 G 707 >GLY~H 230 56.63 71.20 82.69 55.81 71.01 82.66 56.22 71.10 82.67 1 0 10.17 -999 ? O3 SO4 G 707 >ILE~H 231 53.58 67.92 84.68 53.11 67.15 85.83 53.35 67.53 85.25 3 0 6.52 -999 ? O3 SO4 G 707 >GLY~H 232 52.45 68.83 80.40 53.26 68.86 80.39 52.85 68.85 80.39 1 0 9.73 -999 ? O3 SO4 G 707 >HIS~H 233 54.40 71.13 77.36 52.52 72.05 77.29 53.46 71.59 77.33 3 0 12.71 -999 ? O2 SO4 G 707 >LEU~H 234 57.50 65.03 79.95 56.94 64.99 82.04 57.22 65.01 81.00 3 0 11.10 -999 ? O2 SO4 G 708 >ALA~H 235 59.27 65.66 75.84 58.47 65.38 74.57 58.87 65.52 75.21 2 0 11.10 -999 ? O2 SO4 G 708 >GLU~H 236 59.75 71.82 75.11 58.19 73.21 74.72 58.97 72.51 74.92 2 0 17.57 -999 ? O3 SO4 G 707 >VAL~H 237 61.74 69.45 78.97 60.95 69.80 80.98 61.35 69.63 79.98 3 0 14.96 -999 ? O2 SO4 G 708 >SER~H 238 63.64 66.18 78.52 62.19 64.48 79.46 62.91 65.33 78.99 2 0 9.94 -999 ? O2 SO4 G 708 >GLN~H 239 65.14 67.83 72.69 66.66 66.50 72.05 65.90 67.17 72.37 2 0 14.38 -999 ? O2 SO4 G 708 >ARG~H 240 65.57 73.39 78.14 65.21 75.92 79.84 65.39 74.66 78.99 2 0 19.63 -999 ? O3 SO4 G 707 >HIS~H 241 67.15 69.46 81.32 66.76 71.34 82.17 66.95 70.40 81.74 3 0 17.36 -999 ? O2 SO4 G 708 >ALA~H 242 69.15 65.15 77.57 68.26 64.41 76.59 68.70 64.78 77.08 2 0 12.44 -999 ? O2 SO4 G 708 >GLU~H 243 71.64 68.65 73.12 73.17 70.09 73.38 72.40 69.37 73.25 2 0 20.37 -999 ? O2 SO4 G 708 >LYS~H 244 73.15 68.86 78.15 70.63 73.91 81.13 71.89 71.39 79.64 2 0 20.20 -999 ? O4 SO4 H 716 >LEU~H 245 72.61 64.78 80.64 71.83 65.59 82.47 72.22 65.19 81.56 3 0 16.05 -999 ? O4 SO4 G 708 >GLY~H 246 74.82 63.64 76.70 74.17 63.46 77.22 74.50 63.55 76.96 1 0 16.54 -999 ? O4 SO4 G 708 >LEU.H 247 71.38 61.15 78.67 72.26 60.30 80.44 71.82 60.73 79.56 3 0 12.39 -999 ? O4 SO4 G 708 >PRO~H 248 70.28 57.67 75.32 69.73 59.82 75.58 70.00 58.74 75.45 3 0 10.04 -999 ? O4 SO4 G 708 >GLU~H 249 64.05 63.32 74.43 62.32 62.33 75.16 63.19 62.82 74.80 2 0 8.11 -999 ? O2 SO4 G 708 >ARG~H 250 64.64 55.43 74.62 63.82 52.51 74.87 64.23 53.97 74.75 2 0 -3.81 -999 ? O4 SO4 G 708s >VAL~H 251 66.26 58.17 79.44 68.26 57.34 79.69 67.26 57.75 79.56 3 0 7.03 -999 ? O4 SO4 G 708 >VAL~H 252 65.72 61.69 80.80 66.71 63.64 80.60 66.21 62.66 80.70 3 0 10.21 -999 ? O2 SO4 G 708 >GLN~H 253 59.90 61.52 78.65 58.85 61.31 76.81 59.37 61.42 77.73 2 0 6.65 -999 ? O2 SO4 G 708 >HIS~H 254 61.42 55.99 82.72 60.41 54.79 84.12 60.91 55.39 83.42 3 0 4.22 -999 ? O3 SO4 G 708 >TYR~H 255 65.75 61.10 85.63 67.08 62.32 87.77 66.41 61.71 86.70 3 0 12.41 -999 ? O3 SO4 G 708 >LEU~H 256 61.42 64.09 84.02 62.95 65.62 84.06 62.19 64.86 84.04 3 0 11.97 -999 ? O2 SO4 G 708 >TRP~H 257 56.78 57.83 83.98 53.19 59.44 83.84 54.98 58.64 83.91 3 0 8.42 -999 ? O3 SO4 G 708 >ASN~H 258 60.67 58.16 87.48 60.56 56.44 88.70 60.62 57.30 88.09 2 0 9.47 -999 ? O3 SO4 G 708 >PHE.H 259 61.63 62.87 89.90 64.37 62.26 90.11 63.00 62.56 90.01 3 0 13.98 -999 ? O3 SO4 G 708 >ARG.H 260 55.76 59.24 94.22 52.76 59.60 94.76 54.26 59.42 94.49 2 0 12.39 -999 ? O3 SO4 G 707 >TYR.H 261 57.54 66.91 90.67 59.65 66.40 88.92 58.59 66.66 89.79 3 0 10.14 -999 ? O3 SO4 G 707 >HIS.H 262 51.69 67.31 93.06 51.53 68.00 91.08 51.61 67.65 92.07 3 0 -4.43 -999 ? O3 SO4 G 707s >LEU.H 263 54.99 67.30 99.18 56.12 67.26 101.03 55.55 67.28 100.11 3 0 12.81 -999 ? O3 SO4 G 707 >GLU~H 264 50.30 64.03 96.60 49.66 62.93 94.91 49.98 63.48 95.75 2 0 8.94 -999 ? O4 SO4 G 707 >ALA~H 265 50.49 61.69 101.85 49.10 61.10 102.14 49.80 61.40 101.99 2 0 14.97 -999 ? O4 SO4 G 707 >PRO~H 266 50.82 58.34 99.06 52.07 59.26 100.66 51.44 58.80 99.86 3 0 15.45 -999 ? O4 SO4 G 707 >ASP~H 267 55.68 62.15 99.19 54.98 61.60 97.28 55.33 61.87 98.23 2 0 13.03 -999 ? O3 SO4 G 707 >ARG~H 268 53.28 65.49 103.14 51.69 67.96 104.03 52.48 66.72 103.59 2 0 14.55 -999 ? O1 SO4 G 707 >LEU~H 269 54.01 57.82 104.67 53.64 56.00 105.80 53.82 56.91 105.23 3 0 21.05 -999 ? O4 SO4 G 707 >GLY~H 270 58.24 58.20 103.50 58.02 58.86 103.95 58.13 58.53 103.73 1 0 16.99 -999 ? O2 SO4 H 716 >LEU~H 271 59.23 62.89 104.27 60.31 64.77 104.36 59.77 63.83 104.32 3 0 13.46 -999 ? O2 SO4 H 716 >ARG~H 272 55.38 62.44 109.65 53.31 62.03 107.43 54.34 62.23 108.54 2 0 19.93 -999 ? O4 SO4 G 707 >GLU~H 273 57.98 55.90 107.39 57.50 54.11 106.37 57.74 55.01 106.88 2 0 20.34 -999 ? O2 SO4 H 716 >PHE~H 274 64.92 59.61 105.68 67.56 60.53 105.47 66.24 60.07 105.58 3 0 10.01 -999 ? O2 SO4 H 716 >ALA~H 275 63.21 61.37 109.60 62.07 62.38 109.77 62.64 61.87 109.68 2 0 13.73 -999 ? O2 SO4 H 716 >ASP~H 276 61.52 58.08 112.77 59.74 59.20 113.09 60.63 58.64 112.93 2 0 18.51 -999 ? O2 SO4 H 716 >LEU~H 277 65.50 55.74 110.10 65.04 53.65 110.14 65.27 54.70 110.12 3 0 16.33 -999 ? O2 SO4 H 716 >ALA~H 278 68.04 59.30 110.32 68.08 59.86 108.90 68.06 59.58 109.61 2 0 10.71 -999 ? O2 SO4 H 716 >VAL~H 279 67.28 61.99 112.90 67.46 64.01 112.11 67.37 63.00 112.50 3 0 12.08 -999 ? O2 SO4 H 716 >PRO.H 280 67.93 59.52 116.33 66.17 60.59 115.47 67.05 60.06 115.90 3 0 16.17 -999 ? O2 SO4 H 716 >GLY.H 281 64.07 63.17 118.11 64.16 63.24 117.31 64.11 63.21 117.71 1 0 18.30 -999 ? O2 SO4 H 716 >HIS.H 282 62.44 64.45 113.40 60.79 63.21 113.01 61.62 63.83 113.21 3 0 15.78 -999 ? O2 SO4 H 716 >ALA.H 283 61.74 68.74 115.67 62.18 70.16 115.37 61.96 69.45 115.52 2 0 16.95 -999 ? O2 SO4 H 716 >GLU.H 284 55.71 68.54 113.99 53.90 69.12 114.92 54.80 68.83 114.45 2 0 22.66 -999 ? O2 SO4 H 716 >LEU.H 285 58.31 67.55 109.44 60.14 66.44 109.16 59.22 67.00 109.30 3 0 15.13 -999 ? O2 SO4 H 716 >THR.H 286 55.79 71.56 109.55 56.23 72.84 111.20 56.01 72.20 110.37 2 0 19.03 -999 ? O3 SO4 H 716 >PHE.H 287 54.46 70.60 105.57 55.85 68.19 105.96 55.15 69.39 105.76 3 0 16.95 -999 ? O1 SO4 G 707