REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 05-JUN-02 1LXN COMPND HYPOTHETICAL PROTEIN MTH1187; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: METHANOTHERMOBACTER THERMAUTOTROPHICUS; SOURCE 3 ORGANISM_TAXID: 145262; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562 AUTHOR X.TAO,R.KHAYAT,D.CHRISTENDAT,A.SAVCHENKO,X.XU,A.EDWARDS, AUTHOR 2 C.H.ARROWSMITH,L.TONG,NORTHEAST STRUCTURAL GENOMICS CONSORTIUM AUTHOR 3 (NESG) HET MSE A 1 8 HET MSE A 41 8 HET MSE A 54 8 HET MSE B1001 8 HET MSE B1041 8 HET MSE B1054 8 HET MSE C2001 8 HET MSE C2041 8 HET MSE C2054 8 HET MSE D3001 8 HET MSE D3041 8 HET MSE D3054 8 HET SO4 B 161 5 HET SO4 D 261 5 HET SO4 C 361 5 HET SO4 A 461 5 HET SO4 C 561 5 HET SO4 D 661 5 SSBOND 1 CYS A 14 CYS D 3014 1555 1555 2.04 SSBOND 2 CYS B 1014 CYS C 2014 1555 1555 2.03 SITE 1 AC1 7 ARG A 81 ARG A 86 SER A 94 SER B1017 SITE 1 AC2 7 ARG C2081 ARG C2086 SER C2094 HOH D 40 SITE 1 AC3 8 HOH C 49 SER C2017 LEU C2018 SER C2019 SITE 1 AC4 7 SER A 17 LEU A 18 SER A 19 HOH A 482 SITE 1 AC5 3 THR C2013 CYS C2014 TYR C2021 SITE 1 AC6 3 HOH D 92 CYS D3014 TYR D3021 >MET?A 1 136.13 54.89 2.07 134.01 53.76 -0.02 135.07 54.32 1.02 2 0 12.54 -999 ? O3 SO4 B 161 >ILE^A 2 133.38 54.21 5.93 133.50 54.62 7.32 133.44 54.42 6.63 3 0 15.27 -999 ? O3 SO4 B 161 >THR^A 3 131.27 50.66 3.88 132.41 49.12 2.84 131.84 49.89 3.36 2 0 10.45 -999 ? O3 SO4 B 161 >ALA^A 4 128.18 49.99 5.95 127.97 51.24 6.81 128.07 50.62 6.38 2 0 16.45 -999 ? O3 SO4 B 161 >GLU^A 5 123.16 46.59 5.76 123.03 44.54 5.30 123.09 45.56 5.53 2 0 17.17 -999 ? O4 SO4 A 461 >LEU^A 6 121.57 51.72 7.38 120.51 53.16 8.59 121.04 52.44 7.98 3 0 17.26 -999 ? O4 SO4 A 461 >THR^A 7 118.21 48.78 8.41 118.72 46.76 9.05 118.46 47.77 8.73 2 0 14.47 -999 ? O4 SO4 A 461 >VAL^A 8 115.55 50.99 10.00 115.63 53.16 9.94 115.59 52.07 9.97 3 0 13.85 -999 ? O4 SO4 A 461 >ILE^A 9 112.94 47.38 11.49 113.07 45.96 11.12 113.01 46.67 11.31 3 0 11.78 -999 ? O4 SO4 A 461 >PRO^A 10 108.71 50.65 10.37 110.00 50.21 12.13 109.35 50.43 11.25 3 0 10.99 -999 ? O4 SO4 A 461 >LEU.A 11 108.54 47.83 16.37 110.37 46.67 16.28 109.45 47.25 16.33 3 0 10.75 -999 ? O2 SO4 D 261 >GLY.A 12 104.01 48.12 16.04 104.34 48.38 15.32 104.18 48.25 15.68 1 0 7.36 -999 ? O2 SO4 D 661 >THR.A 13 103.13 49.47 12.59 104.29 49.83 10.77 103.71 49.65 11.68 2 0 10.10 -999 ? O4 SO4 A 461 >CSS.A 14 99.93 47.38 12.29 97.19 47.48 13.07 98.56 47.43 12.68 2 0 6.06 -999 ? O4 SO4 D 661 >SER.A 15 100.94 46.41 8.77 101.07 47.35 6.55 101.01 46.88 7.66 2 0 7.23 -999 ? O2 SO4 A 461 >THR.A 16 103.44 43.83 7.54 102.37 41.98 7.42 102.90 42.90 7.48 2 0 7.49 -999 ? O2 SO4 A 461 >SER.A 17 104.30 46.09 4.61 103.90 47.19 2.51 104.10 46.64 3.56 2 0 -2.81 -999 ? O4 SO4 A 461s >LEU~A 18 108.21 47.84 6.55 107.77 46.92 8.46 107.99 47.38 7.50 3 0 -6.25 -999 ? O4 SO4 A 461s >SER~A 19 108.30 49.72 2.17 108.20 47.89 0.61 108.25 48.80 1.39 2 0 -2.82 -999 ? O4 SO4 A 461s >SER~A 20 106.92 53.24 2.60 104.68 53.17 1.68 105.80 53.21 2.14 2 0 6.62 -999 ? O3 SO4 A 461 >TYR~A 21 107.33 53.03 8.00 105.15 53.68 9.61 106.24 53.36 8.81 3 0 10.24 -999 ? O4 SO4 A 461 >VAL~A 22 111.98 52.37 4.37 112.85 50.39 4.12 112.41 51.38 4.25 3 0 8.51 -999 ? O4 SO4 A 461 >ALA~A 23 111.58 54.68 1.37 110.39 54.75 0.41 110.98 54.71 0.89 2 0 9.58 -999 ? O3 SO4 A 461 >ALA~A 24 111.19 57.57 3.83 110.13 57.73 4.91 110.66 57.65 4.37 2 0 12.72 -999 ? O4 SO4 A 461 >ALA~A 25 114.40 56.48 5.59 114.68 55.12 6.22 114.54 55.80 5.90 2 0 13.16 -999 ? O4 SO4 A 461 >VAL~A 26 116.26 56.34 2.27 116.56 54.77 0.78 116.41 55.55 1.53 3 0 13.87 -999 ? O4 SO4 A 461 >GLU~A 27 112.96 61.10 0.17 112.50 60.25 -1.73 112.73 60.68 -0.78 2 0 15.45 -999 ? O3 SO4 A 461 >ALA~A 28 116.39 61.20 4.30 116.00 60.86 5.73 116.19 61.03 5.02 2 0 18.16 -999 ? O4 SO4 A 461 >LEU~A 29 119.84 57.92 3.29 120.52 56.29 4.50 120.18 57.11 3.89 3 0 17.88 -999 ? O4 SO4 A 461 >LYS~A 30 119.82 60.86 0.05 115.82 60.11 -4.27 117.82 60.48 -2.11 2 0 17.61 -999 ? O3 SO4 A 461 >LYS.A 31 120.26 64.36 1.47 115.21 65.49 1.09 117.73 64.93 1.28 2 0 21.30 -999 ? O3 SO4 A 461 >LEU.A 32 123.84 62.74 4.26 122.73 63.96 5.67 123.28 63.35 4.96 3 0 24.46 -999 ? O4 SO4 A 461 >ASN.A 33 128.14 64.13 1.33 129.53 64.00 -0.28 128.83 64.06 0.52 2 0 23.68 -999 ? O3 SO4 B 161 >VAL.A 34 126.86 59.37 1.08 125.76 58.98 2.92 126.31 59.17 2.00 3 0 21.49 -999 ? O3 SO4 B 161 >ARG^A 35 129.43 56.74 -4.07 131.88 57.50 -5.76 130.65 57.12 -4.91 2 0 17.53 -999 ? O3 SO4 B 161 >TYR^A 36 121.42 55.17 -1.23 119.39 56.07 -2.94 120.41 55.62 -2.08 3 0 17.44 -999 ? O4 SO4 A 461 >GLU^A 37 123.11 48.98 -4.12 124.70 47.72 -4.74 123.91 48.35 -4.43 2 0 16.39 -999 ? O3 SO4 B 161 >ILE^A 38 117.70 49.84 -2.18 116.50 50.50 -2.08 117.10 50.17 -2.13 3 0 11.96 -999 ? O1 SO4 A 461 >SER^A 39 119.48 45.61 -1.07 120.56 44.63 0.88 120.02 45.12 -0.09 2 0 14.21 -999 ? O1 SO4 A 461 >GLY.A 40 117.06 42.87 -0.09 117.56 43.20 0.39 117.31 43.03 0.15 1 0 10.87 -999 ? O1 SO4 A 461 >MET?A 41 118.00 43.01 3.61 116.65 40.03 4.46 117.33 41.52 4.03 2 0 12.29 -999 ? O4 SO4 A 461 >GLY^A 42 118.89 46.66 4.21 119.04 46.46 3.40 118.97 46.56 3.80 1 0 12.85 -999 ? O4 SO4 A 461 >THR^A 43 120.51 49.69 2.57 119.57 51.56 2.03 120.04 50.62 2.30 2 0 14.36 -999 ? O4 SO4 A 461 >LEU^A 44 124.76 48.66 0.57 124.32 46.54 0.55 124.54 47.60 0.56 3 0 16.07 -999 ? O3 SO4 B 161 >LEU^A 45 125.91 53.42 3.50 124.02 54.22 4.20 124.96 53.82 3.85 3 0 19.12 -999 ? O3 SO4 B 161 >GLU^A 46 130.03 52.64 -0.60 130.77 52.50 -2.57 130.40 52.57 -1.58 2 0 13.46 -999 ? O3 SO4 B 161 >ALA^A 47 130.92 57.31 3.15 130.31 57.46 4.54 130.62 57.39 3.84 2 0 18.36 -999 ? O3 SO4 B 161 >GLU.A 48 134.35 60.51 0.99 134.37 62.40 0.03 134.36 61.45 0.51 2 0 20.49 -999 ? O3 SO4 B 161 >ASP~A 49 134.54 61.21 7.30 133.03 62.63 6.89 133.79 61.92 7.10 2 0 22.44 -999 ? O3 SO4 B 161 >LEU~A 50 133.04 58.17 11.44 133.72 56.16 11.79 133.38 57.16 11.62 3 0 19.87 -999 ? O3 SO4 C 561 >ASP~A 51 131.33 63.36 10.74 132.39 63.81 12.53 131.86 63.58 11.64 2 0 25.38 -999 ? O3 SO4 C 561 >GLU~A 52 129.60 63.22 5.45 128.02 64.63 5.50 128.81 63.92 5.48 2 0 25.70 -999 ? O3 SO4 B 161 >LEU~A 53 128.65 57.12 8.21 128.09 55.06 7.86 128.37 56.09 8.03 3 0 19.70 -999 ? O3 SO4 B 161 >MET?A 54 126.39 58.96 11.54 127.83 56.62 13.26 127.11 57.79 12.40 2 0 23.12 -999 ? O3 SO4 B 161 >GLU~A 55 125.95 64.13 10.58 124.92 64.81 12.31 125.44 64.47 11.45 2 0 28.50 -999 ? O4 SO4 A 461 >ALA~A 56 122.97 59.95 7.48 123.72 59.27 6.34 123.35 59.61 6.91 2 0 22.36 -999 ? O4 SO4 A 461 >VAL~A 57 121.98 57.20 9.94 122.98 55.43 10.76 122.48 56.32 10.35 3 0 21.04 -999 ? O4 SO4 A 461 >LYS~A 58 120.42 59.67 12.39 124.25 63.50 14.83 122.33 61.58 13.61 2 0 27.10 -999 ? O2 SO4 D 261 >ALA~A 59 118.52 61.27 9.53 119.15 61.90 8.30 118.83 61.59 8.91 2 0 21.46 -999 ? O4 SO4 A 461 >ALA~A 60 117.16 57.93 8.30 118.00 56.76 7.79 117.58 57.34 8.05 2 0 17.00 -999 ? O4 SO4 A 461 >HIS~A 61 116.52 56.36 14.29 115.73 55.52 16.05 116.13 55.94 15.17 3 0 17.64 -999 ? O2 SO4 D 261 >GLU~A 62 116.32 61.65 13.38 115.96 62.16 15.39 116.14 61.91 14.38 2 0 21.62 -999 ? O2 SO4 D 261 >ALA~A 63 112.51 60.10 9.17 113.13 59.88 7.78 112.82 59.99 8.48 2 0 16.60 -999 ? O4 SO4 A 461 >VAL~A 64 110.82 56.86 10.22 111.37 54.76 10.03 111.10 55.81 10.13 3 0 13.80 -999 ? O4 SO4 A 461 >LEU~A 65 110.68 58.93 14.63 111.56 57.94 16.34 111.12 58.43 15.48 3 0 16.97 -999 ? O3 SO4 D 261 >GLN~A 66 110.34 63.24 11.67 110.93 65.06 10.72 110.63 64.15 11.20 2 0 21.57 -999 ? O4 SO4 A 461 >ALA~A 67 106.69 59.17 9.29 107.36 58.01 8.54 107.02 58.59 8.91 2 0 13.85 -999 ? O4 SO4 A 461 >GLY.A 68 104.55 58.14 12.25 105.22 57.77 12.29 104.89 57.96 12.27 1 0 16.19 -999 ? O4 SO4 A 461 >SER.A 69 106.26 55.19 13.93 107.65 53.23 14.14 106.96 54.21 14.03 2 0 13.85 -999 ? O2 SO4 D 661 >ASP.A 70 104.98 54.89 18.53 103.63 56.52 18.45 104.31 55.70 18.49 2 0 12.71 -999 ? O3 SO4 D 261 >ARG^A 71 109.13 49.35 20.17 109.96 47.10 22.10 109.55 48.22 21.14 2 0 5.45 -999 ? O2 SO4 D 261 >VAL^A 72 112.04 52.25 15.65 112.32 53.76 14.11 112.18 53.01 14.88 3 0 14.67 -999 ? O2 SO4 D 261 >TYR^A 73 115.12 46.98 16.17 117.06 45.12 16.92 116.09 46.05 16.54 3 0 13.38 -999 ? O2 SO4 D 261 >THR^A 74 117.69 50.47 13.85 117.97 52.45 13.05 117.83 51.46 13.45 2 0 17.53 -999 ? O4 SO4 A 461 >THR^A 75 120.73 48.40 12.97 120.69 46.23 13.04 120.71 47.31 13.00 2 0 18.35 -999 ? O4 SO4 A 461 >LEU^A 76 124.34 51.14 12.03 125.54 52.58 10.95 124.94 51.86 11.49 3 0 21.34 -999 ? O3 SO4 B 161 >LYS^A 77 127.01 47.62 10.57 125.92 42.79 7.44 126.47 45.21 9.00 2 0 15.65 -999 ? O2 SO4 B 161 >ILE^A 78 130.63 50.66 10.70 130.68 52.09 10.97 130.66 51.37 10.83 3 0 17.15 -999 ? O2 SO4 B 161 >ASP^A 79 133.02 47.02 6.81 134.77 45.90 6.33 133.90 46.46 6.57 2 0 9.00 -999 ? O2 SO4 B 161 >ASP^A 80 135.97 51.45 9.58 137.03 53.25 9.28 136.50 52.35 9.43 2 0 14.79 -999 ? O4 SO4 B 161 >ARG^A 81 140.25 46.48 4.23 141.80 44.26 2.77 141.03 45.37 3.50 2 0 -3.03 -999 ? O4 SO4 B 161s >ARG.A 82 140.69 54.08 8.11 139.38 56.11 10.01 140.04 55.09 9.06 2 0 16.18 -999 ? O3 SO4 C 561 >ASP.A 83 145.62 48.56 5.79 144.40 46.82 5.92 145.01 47.69 5.85 2 0 7.56 -999 ? O4 SO4 B 161 >ALA.A 84 143.06 49.52 1.79 142.93 48.02 1.51 142.99 48.77 1.65 2 0 5.81 -999 ? O4 SO4 B 161 >ASP.A 85 140.72 52.47 -1.18 141.70 54.13 -0.27 141.21 53.30 -0.72 2 0 11.64 -999 ? O3 SO4 B 161 >ARG.A 86 139.01 46.08 -1.26 142.03 46.00 -1.73 140.52 46.04 -1.49 2 0 -4.12 -999 ? O4 SO4 B 161s >GLY~A 87 134.00 50.05 -1.91 134.28 49.22 -1.89 134.14 49.64 -1.90 1 0 9.45 -999 ? O3 SO4 B 161 >LEU~A 88 129.47 48.29 -2.04 128.21 49.06 -0.45 128.84 48.67 -1.25 3 0 12.49 -999 ? O3 SO4 B 161 >ARG~A 89 132.33 47.58 -9.20 129.55 48.11 -10.39 130.94 47.85 -9.79 2 0 15.06 -999 ? O3 SO4 B 161 >ASP~A 90 136.35 46.95 -4.09 136.73 48.66 -5.27 136.54 47.81 -4.68 2 0 8.09 -999 ? O3 SO4 B 161 >LYS~A 91 134.41 43.72 -1.82 132.56 45.23 3.53 133.48 44.47 0.85 2 0 8.79 -999 ? O3 SO4 B 161 >VAL~A 92 131.92 41.76 -3.91 129.85 42.01 -4.61 130.89 41.88 -4.26 3 0 9.58 -999 ? O3 SO4 B 161 >GLU~A 93 133.89 43.04 -8.47 132.71 41.67 -9.60 133.30 42.35 -9.04 2 0 11.35 -999 ? O3 SO4 B 161 >SER~A 94 137.21 40.22 -4.29 138.41 42.14 -3.43 137.81 41.18 -3.86 2 0 -3.03 -999 ? O3 SO4 B 161s >VAL~A 95 135.07 37.38 -2.97 133.60 37.24 -1.36 134.33 37.31 -2.17 3 0 7.46 -999 ? O2 SO4 B 161 >LYS~A 96 133.87 36.27 -6.41 128.59 38.82 -8.82 131.23 37.55 -7.61 2 0 14.31 -999 ? O3 SO4 B 161 >GLU~A 97 139.71 37.27 -8.43 141.18 36.14 -7.39 140.45 36.70 -7.91 2 0 7.79 -999 ? O1 SO4 B 161 >LYS~A 98 138.32 33.77 -4.96 142.36 36.50 -4.18 140.34 35.14 -4.57 2 0 5.41 -999 ? O1 SO4 B 161 >ILE~A 99 133.92 31.84 -5.83 132.60 31.79 -5.30 133.26 31.81 -5.56 3 0 12.70 -999 ? O1 SO4 B 161 >MET?B1001 109.93 32.22 0.65 112.00 33.61 -1.41 110.96 32.92 -0.38 2 0 12.75 -999 ? O1 SO4 A 461 >ILE^B1002 112.78 32.24 4.52 112.74 31.67 5.80 112.76 31.96 5.16 3 0 15.61 -999 ? O1 SO4 A 461 >THR^B1003 114.78 36.05 2.92 114.51 38.17 2.55 114.64 37.11 2.74 2 0 11.05 -999 ? O1 SO4 A 461 >ALA^B1004 118.00 36.40 4.92 118.20 35.07 5.64 118.10 35.74 5.28 2 0 16.62 -999 ? O1 SO4 A 461 >GLU^B1005 123.09 39.80 5.24 123.24 41.90 4.95 123.16 40.85 5.09 2 0 17.30 -999 ? O2 SO4 B 161 >LEU^B1006 124.68 34.44 5.84 125.73 32.81 6.76 125.20 33.63 6.30 3 0 17.41 -999 ? O2 SO4 B 161 >THR^B1007 127.96 37.24 7.40 127.37 39.11 8.33 127.67 38.18 7.86 2 0 14.79 -999 ? O2 SO4 B 161 >VAL^B1008 130.73 34.86 8.46 130.66 32.74 8.05 130.70 33.80 8.25 3 0 13.88 -999 ? O2 SO4 B 161 >ILE^B1009 133.42 38.09 10.44 133.34 39.55 10.25 133.38 38.82 10.35 3 0 11.74 -999 ? O2 SO4 B 161 >PRO^B1010 137.68 35.22 8.75 136.38 35.23 10.56 137.03 35.22 9.66 3 0 10.88 -999 ? O2 SO4 B 161 >LEU.B1011 137.90 36.85 15.12 136.14 38.14 15.17 137.02 37.49 15.15 3 0 10.43 -999 ? O3 SO4 C 361 >GLY.B1012 142.40 36.69 14.70 142.08 36.51 13.98 142.24 36.60 14.34 1 0 7.27 -999 ? O1 SO4 C 561 >THR.B1013 143.43 35.65 11.18 141.75 36.11 9.89 142.59 35.88 10.53 2 0 10.35 -999 ? O2 SO4 B 161 >CSS.B1014 146.47 37.97 11.24 149.20 38.01 11.88 147.83 37.99 11.56 2 0 5.45 -999 ? O4 SO4 C 561 >SER.B1015 145.44 39.51 7.93 145.30 38.90 5.60 145.37 39.20 6.76 2 0 7.26 -999 ? O4 SO4 B 161 >THR.B1016 142.95 42.25 7.08 143.96 44.14 7.33 143.45 43.19 7.20 2 0 7.51 -999 ? O4 SO4 B 161 >SER.B1017 142.07 40.57 3.77 143.72 41.54 2.28 142.89 41.05 3.02 2 0 -2.90 -999 ? O4 SO4 B 161s >LEU~B1018 138.23 38.47 5.55 138.65 39.08 7.59 138.44 38.77 6.57 3 0 -6.27 -999 ? O2 SO4 B 161s >SER~B1019 138.11 37.39 0.89 138.18 39.40 -0.45 138.15 38.39 0.22 2 0 -2.81 -999 ? O2 SO4 B 161s >SER~B1020 139.39 33.81 0.68 141.61 34.03 -0.21 140.50 33.92 0.24 2 0 6.85 -999 ? O1 SO4 B 161 >TYR~B1021 139.09 33.18 6.00 141.30 32.35 7.50 140.20 32.77 6.75 3 0 10.07 -999 ? O2 SO4 B 161 >VAL~B1022 134.35 34.50 2.78 133.51 36.52 2.85 133.93 35.51 2.81 3 0 8.42 -999 ? O2 SO4 B 161 >ALA~B1023 134.71 32.70 -0.56 135.93 32.76 -1.49 135.32 32.73 -1.03 2 0 9.51 -999 ? O2 SO4 B 161 >ALA~B1024 135.08 29.42 1.33 136.12 29.13 2.41 135.60 29.27 1.87 2 0 12.58 -999 ? O2 SO4 B 161 >ALA~B1025 131.82 30.24 3.13 131.58 31.48 3.98 131.70 30.86 3.56 2 0 13.09 -999 ? O2 SO4 B 161 >VAL~B1026 130.02 30.96 -0.13 129.79 32.79 -1.29 129.91 31.88 -0.71 3 0 13.72 -999 ? O2 SO4 B 161 >GLU~B1027 133.55 27.68 -3.08 132.94 26.51 -4.77 133.25 27.10 -3.92 2 0 16.83 -999 ? O1 SO4 B 161 >ALA~B1028 129.58 25.88 1.01 129.77 26.06 2.51 129.67 25.97 1.76 2 0 18.18 -999 ? O2 SO4 B 161 >LEU~B1029 126.19 29.22 -0.04 125.70 30.44 1.67 125.95 29.83 0.81 3 0 17.98 -999 ? O2 SO4 B 161 >LYS~B1030 127.11 26.68 -3.60 130.51 28.45 -7.94 128.81 27.57 -5.77 2 0 17.61 -999 ? O1 SO4 B 161 >LYS~B1031 127.56 23.02 -2.60 129.82 18.80 -1.22 128.69 20.91 -1.91 2 0 24.52 -999 ? O2 SO4 B 161 >LEU~B1032 123.43 23.61 -0.03 124.40 22.48 1.55 123.92 23.04 0.76 3 0 24.12 -999 ? O2 SO4 B 161 >ASN.B1033 120.99 23.72 -4.92 122.24 22.40 -6.02 121.62 23.06 -5.47 2 0 26.65 -999 ? O2 SO4 B 161 >VAL.B1034 121.01 27.77 -2.07 121.45 28.04 0.05 121.23 27.90 -1.01 3 0 22.66 -999 ? O1 SO4 A 461 >ARG^B1035 116.28 31.00 -5.11 113.51 30.52 -6.36 114.90 30.76 -5.73 2 0 17.18 -999 ? O1 SO4 A 461 >TYR^B1036 124.85 32.56 -3.06 126.87 31.86 -4.88 125.86 32.21 -3.97 3 0 17.38 -999 ? O2 SO4 B 161 >GLU^B1037 122.71 39.19 -4.79 121.03 40.49 -4.88 121.87 39.84 -4.84 2 0 15.92 -999 ? O1 SO4 A 461 >ILE^B1038 128.34 37.98 -3.17 129.58 37.26 -3.14 128.96 37.62 -3.15 3 0 12.17 -999 ? O3 SO4 B 161 >SER^B1039 126.60 42.01 -1.46 125.54 42.58 0.67 126.07 42.29 -0.39 2 0 14.32 -999 ? O3 SO4 B 161 >GLY.B1040 129.25 44.39 -0.15 128.71 44.02 0.27 128.98 44.21 0.06 1 0 10.69 -999 ? O3 SO4 B 161 >MET?B1041 128.25 43.75 3.48 129.59 46.56 4.90 128.92 45.15 4.19 2 0 12.31 -999 ? O3 SO4 B 161 >GLY^B1042 127.33 40.08 3.48 127.17 40.39 2.72 127.25 40.24 3.10 1 0 12.99 -999 ? O2 SO4 B 161 >THR^B1043 125.65 37.33 1.50 126.63 35.61 0.62 126.14 36.47 1.06 2 0 14.45 -999 ? O2 SO4 B 161 >LEU^B1044 121.33 38.65 -0.13 121.40 40.76 0.37 121.37 39.70 0.12 3 0 15.89 -999 ? O1 SO4 A 461 >LEU^B1045 120.28 33.39 1.99 122.18 32.68 2.74 121.23 33.04 2.36 3 0 19.28 -999 ? O1 SO4 A 461 >GLU^B1046 116.20 34.76 -2.13 115.24 35.19 -3.97 115.72 34.97 -3.05 2 0 13.67 -999 ? O1 SO4 A 461 >ALA^B1047 115.33 29.78 1.30 115.90 29.53 2.69 115.62 29.66 2.00 2 0 18.46 -999 ? O1 SO4 A 461 >GLU.B1048 112.65 26.25 -1.28 111.18 27.29 -2.39 111.92 26.77 -1.84 2 0 18.48 -999 ? O1 SO4 A 461 >ASP~B1049 111.52 25.41 4.81 112.86 23.88 4.21 112.19 24.65 4.51 2 0 22.62 -999 ? O1 SO4 A 461 >LEU~B1050 113.33 27.39 9.33 112.68 29.45 9.28 113.01 28.42 9.31 3 0 20.22 -999 ? O2 SO4 A 461 >ASP~B1051 115.09 22.51 7.69 114.08 21.83 9.41 114.58 22.17 8.55 2 0 25.82 -999 ? O1 SO4 D 661 >GLU~B1052 117.38 24.96 1.99 116.55 26.07 0.39 116.96 25.52 1.19 2 0 21.53 -999 ? O1 SO4 A 461 >LEU~B1053 117.55 29.15 6.39 118.05 31.24 6.54 117.80 30.19 6.47 3 0 19.97 -999 ? O1 SO4 A 461 >MET?B1054 119.86 26.58 9.15 118.38 28.23 11.65 119.12 27.41 10.40 2 0 23.73 -999 ? O4 SO4 A 461 >GLU~B1055 120.60 21.75 7.36 121.77 21.15 9.05 121.18 21.45 8.21 2 0 28.16 -999 ? O2 SO4 B 161 >ALA~B1056 123.21 26.51 4.78 122.37 27.39 3.87 122.79 26.95 4.33 2 0 22.49 -999 ? O2 SO4 B 161 >VAL~B1057 124.33 28.74 7.66 123.31 30.25 8.85 123.82 29.50 8.26 3 0 21.18 -999 ? O2 SO4 B 161 >LYS~B1058 125.97 25.86 9.55 127.01 20.58 11.20 126.49 23.22 10.37 2 0 24.85 -999 ? O3 SO4 C 361 >ALA~B1059 127.84 24.78 6.41 127.18 24.32 5.11 127.51 24.55 5.76 2 0 21.46 -999 ? O2 SO4 B 161 >ALA~B1060 129.09 28.30 5.67 128.21 29.53 5.43 128.65 28.92 5.55 2 0 17.08 -999 ? O2 SO4 B 161 >HIS~B1061 129.94 28.86 11.78 130.76 29.45 13.62 130.35 29.15 12.70 3 0 17.29 -999 ? O3 SO4 C 361 >GLU~B1062 130.33 23.43 10.25 131.35 23.14 12.09 130.84 23.28 11.17 2 0 20.73 -999 ? O3 SO4 C 361 >ALA~B1063 133.66 26.03 6.02 132.98 26.54 4.76 133.32 26.29 5.39 2 0 16.53 -999 ? O2 SO4 B 161 >VAL~B1064 135.47 29.01 7.57 134.91 31.12 7.65 135.19 30.07 7.61 3 0 13.69 -999 ? O2 SO4 B 161 >LEU~B1065 135.59 26.19 11.54 134.76 26.84 13.43 135.18 26.52 12.49 3 0 17.09 -999 ? O3 SO4 C 361 >GLN~B1066 136.22 22.31 8.36 135.19 20.77 7.29 135.71 21.54 7.83 2 0 21.74 -999 ? O2 SO4 B 161 >ALA~B1067 139.63 26.89 6.22 138.97 28.13 5.61 139.30 27.51 5.91 2 0 13.72 -999 ? O2 SO4 B 161 >GLY.B1068 141.82 27.51 9.27 141.13 27.84 9.40 141.47 27.67 9.33 1 0 15.95 -999 ? O2 SO4 B 161 >SER.B1069 140.03 30.01 11.53 138.60 31.88 12.09 139.32 30.94 11.81 2 0 13.89 -999 ? O1 SO4 C 561 >ASP.B1070 141.30 29.29 16.10 142.68 27.84 15.41 141.99 28.57 15.76 2 0 13.22 -999 ? O4 SO4 C 361 >ARG^B1071 137.42 34.77 18.71 136.58 36.63 21.01 137.00 35.70 19.86 2 0 5.03 -999 ? O3 SO4 C 361 >VAL^B1072 134.48 32.63 13.73 134.17 31.48 11.90 134.32 32.06 12.82 3 0 14.32 -999 ? O3 SO4 C 361 >TYR^B1073 131.35 37.67 15.18 129.39 39.32 16.31 130.37 38.50 15.74 3 0 13.05 -999 ? O3 SO4 C 361 >THR^B1074 128.73 34.62 12.36 128.41 32.82 11.23 128.57 33.72 11.80 2 0 17.55 -999 ? O2 SO4 B 161 >THR^B1075 125.69 36.81 11.91 125.67 38.96 12.29 125.68 37.88 12.10 2 0 18.43 -999 ? O2 SO4 B 161 >LEU^B1076 122.00 34.27 10.68 120.67 33.10 9.44 121.33 33.68 10.06 3 0 21.20 -999 ? O4 SO4 A 461 >LYS^B1077 119.39 38.03 9.82 120.50 43.23 7.42 119.94 40.63 8.62 2 0 15.58 -999 ? O4 SO4 A 461 >ILE^B1078 115.74 35.04 9.59 115.74 33.58 9.68 115.74 34.31 9.63 3 0 17.05 -999 ? O4 SO4 A 461 >ASP^B1079 113.24 39.30 6.42 111.43 40.40 6.14 112.33 39.85 6.28 2 0 8.85 -999 ? O4 SO4 A 461 >ASP^B1080 110.36 34.46 8.56 109.34 32.67 8.05 109.85 33.56 8.31 2 0 14.84 -999 ? O2 SO4 A 461 >ARG^B1081 106.04 40.22 4.06 104.40 42.61 3.03 105.22 41.42 3.55 2 0 -3.07 -999 ? O2 SO4 A 461s >ARG.B1082 105.47 31.86 6.89 107.36 29.55 7.60 106.41 30.70 7.24 2 0 16.85 -999 ? O2 SO4 A 461 >ASP.B1083 100.68 37.90 5.22 101.88 39.60 5.60 101.28 38.75 5.41 2 0 7.52 -999 ? O2 SO4 A 461 >ALA.B1084 103.18 37.76 1.12 103.46 39.26 1.17 103.32 38.51 1.15 2 0 5.58 -999 ? O2 SO4 A 461 >ASP.B1085 105.25 35.21 -2.34 106.86 34.26 -3.31 106.06 34.73 -2.82 2 0 11.16 -999 ? O1 SO4 A 461 >ARG.B1086 107.14 41.37 -1.47 104.10 41.50 -1.88 105.62 41.44 -1.67 2 0 -4.22 -999 ? O2 SO4 A 461s >GLY~B1087 112.17 37.60 -2.73 111.90 38.42 -2.57 112.03 38.01 -2.65 1 0 9.66 -999 ? O1 SO4 A 461 >LEU~B1088 116.69 39.40 -2.63 117.85 38.37 -1.11 117.27 38.88 -1.87 3 0 12.55 -999 ? O1 SO4 A 461 >ARG~B1089 114.35 41.02 -9.67 114.41 38.38 -11.24 114.38 39.70 -10.45 2 0 14.95 -999 ? O1 SO4 A 461 >ASP~B1090 109.88 41.01 -4.27 109.34 39.61 -5.76 109.61 40.31 -5.02 2 0 8.10 -999 ? O1 SO4 A 461 >LYS~B1091 111.90 43.85 -1.56 113.70 41.71 3.62 112.80 42.78 1.03 2 0 8.79 -999 ? O4 SO4 A 461 >VAL~B1092 114.32 46.10 -3.43 116.38 45.94 -4.17 115.35 46.02 -3.80 3 0 9.56 -999 ? O1 SO4 A 461 >GLU~B1093 112.19 45.73 -8.21 113.37 47.36 -8.92 112.78 46.55 -8.56 2 0 11.15 -999 ? O1 SO4 A 461 >SER~B1094 109.01 47.75 -3.50 107.97 45.63 -2.99 108.49 46.69 -3.24 2 0 -2.98 -999 ? O1 SO4 A 461s >VAL~B1095 111.23 50.29 -1.76 112.73 50.14 -0.20 111.98 50.22 -0.98 3 0 7.51 -999 ? O4 SO4 A 461 >LYS~B1096 112.38 51.95 -5.00 117.49 49.60 -7.91 114.94 50.77 -6.45 2 0 14.06 -999 ? O1 SO4 A 461 >GLU~B1097 106.56 51.36 -7.16 105.13 52.31 -5.94 105.85 51.84 -6.55 2 0 8.01 -999 ? O3 SO4 A 461 >LYS~B1098 107.93 54.28 -3.10 104.12 51.38 -2.70 106.02 52.83 -2.90 2 0 5.33 -999 ? O3 SO4 A 461 >ILE~B1099 112.34 56.30 -3.60 113.68 56.24 -3.10 113.01 56.27 -3.35 3 0 12.78 -999 ? O3 SO4 A 461 >MET?C2001 115.21 56.92 27.01 116.76 54.65 28.85 115.99 55.78 27.93 2 0 12.92 -999 ? O2 SO4 D 261 >ILE^C2002 117.74 55.94 23.02 117.88 56.52 21.71 117.81 56.23 22.37 3 0 15.27 -999 ? O2 SO4 D 261 >THR^C2003 118.22 51.66 24.59 117.22 49.81 25.11 117.72 50.74 24.85 2 0 10.62 -999 ? O2 SO4 D 261 >ALA^C2004 121.02 50.08 22.49 121.70 51.22 21.74 121.36 50.65 22.12 2 0 15.99 -999 ? O2 SO4 D 261 >GLU^C2005 124.33 45.04 21.66 123.67 43.05 21.94 124.00 44.04 21.80 2 0 16.87 -999 ? O3 SO4 C 361 >LEU^C2006 127.82 49.46 21.03 129.33 50.69 20.08 128.57 50.08 20.55 3 0 17.40 -999 ? O3 SO4 C 361 >THR^C2007 129.95 45.70 19.47 128.76 44.13 18.55 129.36 44.91 19.01 2 0 14.23 -999 ? O3 SO4 C 361 >VAL^C2008 133.29 46.91 18.13 133.93 48.97 18.45 133.61 47.94 18.29 3 0 13.98 -999 ? O3 SO4 C 561 >ILE^C2009 134.71 42.92 16.22 134.10 41.64 16.40 134.40 42.28 16.31 3 0 11.44 -999 ? O3 SO4 C 361 >PRO^C2010 139.75 43.63 17.44 138.46 44.41 15.80 139.10 44.02 16.62 3 0 7.57 -999 ? O3 SO4 C 561 >LEU.C2011 138.48 42.75 11.02 136.34 42.38 11.14 137.41 42.56 11.08 3 0 10.61 -999 ? O2 SO4 B 161 >GLY.C2012 142.60 40.74 11.09 142.48 40.96 11.84 142.54 40.85 11.46 1 0 7.15 -999 ? O3 SO4 C 561 >THR.C2013 144.40 41.08 14.41 143.02 41.37 16.05 143.71 41.22 15.23 2 0 -4.05 -999 ? O3 SO4 C 561s >CSS.C2014 147.14 38.58 15.00 149.51 37.73 13.86 148.32 38.15 14.43 2 0 -4.71 -999 ? O4 SO4 C 561s >SER.C2015 145.48 37.00 18.04 145.54 37.06 20.45 145.51 37.03 19.25 2 0 5.40 -999 ? O1 SO4 C 561 >THR.C2016 142.04 35.56 18.81 142.21 33.41 18.71 142.12 34.48 18.76 2 0 7.59 -999 ? O4 SO4 C 361 >SER.C2017 142.10 37.38 22.16 143.15 38.19 24.19 142.62 37.79 23.17 2 0 -2.47 -999 ? O2 SO4 C 361s >LEU~C2018 139.12 40.67 20.55 139.22 39.85 18.54 139.17 40.26 19.55 3 0 -6.38 -999 ? O2 SO4 C 361s >SER~C2019 139.56 41.84 25.15 138.80 39.96 26.44 139.18 40.90 25.80 2 0 -2.99 -999 ? O2 SO4 C 361s >SER~C2020 142.13 44.65 25.26 144.23 43.71 26.06 143.18 44.18 25.66 2 0 6.44 -999 ? O2 SO4 C 361 >TYR~C2021 141.78 45.48 19.98 144.18 45.74 18.56 142.98 45.61 19.27 3 0 -5.19 -999 ? O3 SO4 C 561s >VAL~C2022 137.01 45.87 23.43 135.49 44.29 23.49 136.25 45.08 23.46 3 0 8.53 -999 ? O2 SO4 C 361 >ALA~C2023 138.20 47.45 26.68 139.33 46.92 27.55 138.77 47.19 27.12 2 0 9.14 -999 ? O2 SO4 C 361 >ALA~C2024 139.57 50.38 24.68 140.56 50.30 23.52 140.06 50.34 24.10 2 0 11.71 -999 ? O3 SO4 C 561 >ALA~C2025 136.14 50.78 23.07 135.40 49.71 22.25 135.77 50.24 22.66 2 0 13.13 -999 ? O2 SO4 C 361 >VAL~C2026 134.34 50.68 26.42 133.56 49.06 27.65 133.95 49.87 27.04 3 0 13.71 -999 ? O2 SO4 C 361 >GLU~C2027 139.17 53.87 28.73 138.80 53.50 30.78 138.98 53.68 29.76 2 0 16.37 -999 ? O2 SO4 C 361 >ALA~C2028 135.89 55.76 25.39 136.00 55.61 23.87 135.95 55.68 24.63 2 0 17.95 -999 ? O3 SO4 C 561 >LEU~C2029 131.47 54.14 26.61 130.66 52.94 25.03 131.07 53.54 25.82 3 0 18.25 -999 ? O2 SO4 C 361 >LYS~C2030 133.24 56.72 29.94 136.86 52.54 33.04 135.05 54.63 31.49 2 0 16.59 -999 ? O1 SO4 C 361 >LYS.C2031 133.70 60.28 28.71 137.86 58.30 27.99 135.78 59.29 28.35 2 0 20.50 -999 ? O2 SO4 C 361 >LEU.C2032 130.00 59.72 25.98 131.15 60.29 24.24 130.58 60.00 25.11 3 0 24.14 -999 ? O2 SO4 C 361 >ASN.C2033 125.85 62.22 28.34 124.21 62.53 29.68 125.03 62.38 29.01 2 0 23.77 -999 ? O2 SO4 D 261 >VAL^C2034 125.60 57.30 28.28 126.67 56.80 26.43 126.14 57.05 27.35 3 0 21.73 -999 ? O2 SO4 D 261 >ARG^C2035 122.79 53.64 33.65 124.26 56.05 34.88 123.52 54.85 34.27 2 0 -21.20 -999 ? O2 SO4 D 261s >TYR^C2036 129.31 51.28 29.97 131.45 51.32 31.77 130.38 51.30 30.87 3 0 17.46 -999 ? O1 SO4 C 361 >GLU^C2037 124.96 45.87 31.98 122.94 45.26 32.19 123.95 45.56 32.09 2 0 16.35 -999 ? O2 SO4 D 261 >ILE^C2038 130.46 44.71 30.08 131.82 44.85 30.00 131.14 44.78 30.04 3 0 12.01 -999 ? O3 SO4 C 361 >SER^C2039 127.49 41.66 28.21 125.11 42.08 28.11 126.30 41.87 28.16 2 0 15.09 -999 ? O3 SO4 C 361 >GLY.C2040 129.27 38.58 26.94 128.74 39.02 26.51 129.01 38.80 26.72 1 0 10.03 -999 ? O3 SO4 C 361 >MET?C2041 128.05 39.44 23.45 128.19 36.38 21.90 128.12 37.91 22.68 2 0 11.44 -999 ? O3 SO4 C 361 >GLY^C2042 128.35 43.24 23.30 128.19 43.00 24.09 128.27 43.12 23.70 1 0 12.54 -999 ? O3 SO4 C 361 >THR^C2043 127.94 46.40 25.38 129.53 47.71 26.08 128.74 47.06 25.73 2 0 14.31 -999 ? O3 SO4 C 361 >LEU^C2044 123.58 46.73 27.42 123.28 44.61 27.10 123.43 45.67 27.26 3 0 15.93 -999 ? O2 SO4 D 261 >LEU^C2045 124.26 51.91 25.05 126.33 52.09 24.48 125.29 52.00 24.76 3 0 18.92 -999 ? O2 SO4 D 261 >GLU^C2046 119.94 52.17 29.29 119.27 52.00 31.29 119.61 52.08 30.29 2 0 14.00 -999 ? O2 SO4 D 261 >ALA^C2047 121.04 57.24 26.23 121.70 57.35 24.83 121.37 57.29 25.53 2 0 18.36 -999 ? O2 SO4 D 261 >GLU.C2048 120.26 61.44 28.55 119.08 61.35 30.30 119.67 61.39 29.42 2 0 19.64 -999 ? O2 SO4 D 261 >ASP~C2049 119.30 62.78 22.66 121.24 63.46 23.19 120.27 63.12 22.93 2 0 22.61 -999 ? O2 SO4 D 261 >LEU~C2050 119.41 60.05 18.23 119.30 58.54 16.69 119.35 59.30 17.46 3 0 20.20 -999 ? O2 SO4 D 261 >ASP~C2051 123.17 63.89 19.16 122.11 64.77 17.56 122.64 64.33 18.36 2 0 25.61 -999 ? O2 SO4 D 261 >GLU~C2052 124.76 62.74 24.31 126.85 63.12 24.45 125.80 62.93 24.38 2 0 26.03 -999 ? O2 SO4 D 261 >LEU~C2053 123.15 56.95 20.89 122.82 54.84 21.20 122.99 55.89 21.04 3 0 19.33 -999 ? O2 SO4 D 261 >MET?C2054 126.13 58.41 17.88 124.12 56.97 15.77 125.12 57.69 16.83 2 0 22.82 -999 ? O2 SO4 D 261 >GLU~C2055 128.42 62.74 19.87 129.61 63.30 18.20 129.02 63.02 19.04 2 0 26.42 -999 ? O3 SO4 C 561 >ALA~C2056 129.54 57.29 21.93 128.49 56.74 22.91 129.02 57.01 22.42 2 0 22.46 -999 ? O2 SO4 C 361 >VAL~C2057 129.59 54.85 19.02 128.02 53.80 17.94 128.81 54.32 18.48 3 0 21.11 -999 ? O3 SO4 C 561 >LYS~C2058 131.97 56.99 17.02 134.10 62.43 14.68 133.04 59.71 15.85 2 0 23.04 -999 ? O3 SO4 C 561 >ALA~C2059 134.28 57.32 20.03 133.92 57.99 21.35 134.10 57.66 20.69 2 0 20.12 -999 ? O3 SO4 C 561 >ALA~C2060 134.32 53.58 20.77 133.10 52.73 21.07 133.71 53.16 20.92 2 0 17.05 -999 ? O2 SO4 C 361 >HIS~C2061 134.46 52.83 14.63 134.88 52.01 12.74 134.67 52.42 13.68 3 0 15.37 -999 ? O3 SO4 C 561 >GLU~C2062 136.60 57.64 16.35 137.43 58.30 14.54 137.02 57.97 15.45 2 0 17.81 -999 ? O3 SO4 C 561 >ALA~C2063 139.36 54.01 20.15 138.62 53.76 21.47 138.99 53.88 20.81 2 0 14.18 -999 ? O3 SO4 C 561 >VAL~C2064 139.86 50.62 18.52 138.64 48.83 18.45 139.25 49.73 18.48 3 0 10.07 -999 ? O3 SO4 C 561 >LEU~C2065 140.80 53.32 14.56 139.58 53.11 12.79 140.19 53.22 13.67 3 0 12.26 -999 ? O3 SO4 C 561 >GLN~C2066 143.06 56.77 18.33 141.29 57.85 18.91 142.17 57.31 18.62 2 0 15.80 -999 ? O3 SO4 C 561 >ALA~C2067 144.68 51.19 19.68 143.73 50.27 20.44 144.20 50.73 20.06 2 0 8.63 -999 ? O3 SO4 C 561 >GLY.C2068 146.21 49.88 16.46 145.46 49.84 16.40 145.84 49.86 16.43 1 0 6.73 -999 ? O3 SO4 C 561 >SER.C2069 143.49 48.14 14.43 141.43 46.92 14.03 142.46 47.53 14.23 2 0 6.85 -999 ? O3 SO4 C 561 >ASP.C2070 144.63 48.21 9.78 146.37 49.41 9.94 145.50 48.81 9.86 2 0 9.05 -999 ? O3 SO4 C 561 >ARG^C2071 138.94 44.74 7.41 137.34 43.07 5.42 138.14 43.91 6.42 2 0 5.64 -999 ? O2 SO4 B 161 >VAL^C2072 137.21 47.71 12.59 137.49 48.96 14.34 137.35 48.34 13.47 3 0 11.04 -999 ? O3 SO4 C 561 >TYR^C2073 132.35 44.12 11.61 129.86 43.29 10.66 131.11 43.70 11.14 3 0 13.84 -999 ? O2 SO4 B 161 >THR^C2074 131.22 47.97 14.38 131.66 49.83 15.39 131.44 48.90 14.88 2 0 16.41 -999 ? O3 SO4 C 561 >THR^C2075 127.65 46.97 15.02 126.95 44.96 14.65 127.30 45.97 14.83 2 0 18.01 -999 ? O3 SO4 C 361 >LEU^C2076 125.14 50.64 16.37 124.45 52.22 17.69 124.79 51.43 17.03 3 0 20.62 -999 ? O2 SO4 D 261 >LYS^C2077 121.40 48.07 17.46 120.69 42.79 19.73 121.04 45.43 18.60 2 0 15.28 -999 ? O2 SO4 D 261 >ILE^C2078 119.15 52.20 17.83 119.64 53.55 17.71 119.40 52.88 17.77 3 0 16.50 -999 ? O2 SO4 D 261 >ASP^C2079 115.40 49.18 21.11 113.33 48.82 21.50 114.37 49.00 21.30 2 0 8.42 -999 ? O2 SO4 D 261 >ASP^C2080 114.39 54.72 19.08 114.05 56.73 19.61 114.22 55.73 19.35 2 0 14.58 -999 ? O2 SO4 D 261 >ARG^C2081 108.39 50.94 23.72 106.05 49.25 24.75 107.22 50.10 24.23 2 0 -3.02 -999 ? O3 SO4 D 261s >ARG.C2082 111.03 58.82 21.03 113.07 60.50 19.46 112.05 59.66 20.25 2 0 17.09 -999 ? O3 SO4 D 261 >ASP.C2083 104.38 55.08 22.50 104.75 53.00 22.35 104.56 54.04 22.42 2 0 7.44 -999 ? O3 SO4 D 261 >ALA.C2084 106.81 54.40 26.63 106.47 52.92 26.60 106.64 53.66 26.61 2 0 6.01 -999 ? O3 SO4 D 261 >ASP.C2085 109.94 55.95 29.87 111.92 56.39 30.43 110.93 56.17 30.15 2 0 11.97 -999 ? O2 SO4 D 261 >ARG.C2086 108.98 50.41 29.70 106.28 49.22 28.90 107.63 49.82 29.30 2 0 -3.26 -999 ? O3 SO4 D 261s >GLY~C2087 115.33 51.05 30.21 114.78 50.40 30.10 115.06 50.72 30.16 1 0 9.98 -999 ? O2 SO4 D 261 >LEU~C2088 118.88 47.72 30.08 120.28 48.15 28.49 119.58 47.93 29.28 3 0 12.49 -999 ? O2 SO4 D 261 >ARG~C2089 118.04 48.24 36.13 116.92 46.95 38.68 117.48 47.60 37.40 2 0 15.09 -999 ? O1 SO4 D 261 >ASP~C2090 111.84 48.70 31.91 111.94 50.17 33.42 111.89 49.44 32.67 2 0 9.03 -999 ? O1 SO4 D 261 >LYS~C2091 112.67 45.42 29.09 115.10 46.72 23.98 113.88 46.07 26.53 2 0 8.15 -999 ? O2 SO4 D 261 >VAL~C2092 114.19 42.40 30.83 116.14 41.83 31.64 115.17 42.12 31.24 3 0 9.61 -999 ? O2 SO4 D 261 >GLU~C2093 112.30 43.35 35.56 112.78 41.40 36.25 112.54 42.38 35.90 2 0 11.24 -999 ? O1 SO4 D 261 >SER~C2094 108.64 42.70 30.84 108.41 45.04 30.25 108.53 43.87 30.54 2 0 -3.16 -999 ? O1 SO4 D 261s >VAL~C2095 109.77 39.36 29.43 111.05 38.94 27.73 110.41 39.15 28.58 3 0 7.53 -999 ? O2 SO4 D 261 >LYS~C2096 110.68 37.53 32.66 116.31 38.17 35.51 113.49 37.85 34.08 2 0 14.57 -999 ? O2 SO4 D 261 >GLU~C2097 106.20 40.40 33.45 105.74 42.41 33.91 105.97 41.40 33.68 2 0 6.34 -999 ? O1 SO4 D 261 >LYS.C2098 105.43 36.86 31.27 104.80 41.90 30.06 105.12 39.38 30.67 2 0 4.23 -999 ? O1 SO4 D 261 >ILE.C2099 108.54 33.26 32.24 109.02 32.74 31.93 108.78 33.00 32.08 3 0 13.39 -999 ? O4 SO4 D 261 >MET?D3001 131.66 26.36 24.10 129.87 27.87 26.47 130.77 27.12 25.28 2 0 13.05 -999 ? O3 SO4 C 361 >ILE^D3002 128.92 27.89 20.51 128.79 27.53 19.11 128.85 27.71 19.81 3 0 14.92 -999 ? O3 SO4 C 361 >THR^D3003 128.38 31.88 22.77 129.36 33.69 23.47 128.87 32.79 23.12 2 0 10.45 -999 ? O3 SO4 C 361 >ALA^D3004 125.54 33.73 21.05 124.87 32.68 20.15 125.21 33.20 20.60 2 0 15.74 -999 ? O3 SO4 C 361 >GLU^D3005 122.14 38.75 21.38 122.81 40.69 21.86 122.48 39.72 21.62 2 0 16.90 -999 ? O2 SO4 D 261 >LEU^D3006 118.74 34.44 19.92 117.27 33.35 18.78 118.01 33.90 19.35 3 0 17.58 -999 ? O2 SO4 D 261 >THR^D3007 116.66 38.44 18.86 117.04 40.57 18.90 116.85 39.50 18.88 2 0 13.47 -999 ? O2 SO4 D 261 >VAL^D3008 113.21 37.47 17.53 112.64 35.38 17.57 112.92 36.42 17.55 3 0 14.09 -999 ? O4 SO4 D 261 >ILE^D3009 111.69 41.71 16.27 112.27 42.98 16.71 111.98 42.34 16.49 3 0 11.78 -999 ? O2 SO4 D 261 >PRO^D3010 106.68 40.71 17.43 107.96 40.31 15.65 107.32 40.51 16.54 3 0 8.41 -999 ? O1 SO4 D 661 >LEU.D3011 107.87 42.85 11.23 110.03 43.06 11.36 108.95 42.95 11.29 3 0 10.48 -999 ? O4 SO4 A 461 >GLY.D3012 103.70 44.67 11.51 103.84 44.41 12.26 103.77 44.54 11.88 1 0 6.84 -999 ? O4 SO4 D 661 >THR.D3013 102.22 44.06 14.94 102.87 43.36 16.88 102.55 43.71 15.91 2 0 4.09 -999 ? O4 SO4 D 661 >CSS.D3014 99.36 46.37 16.00 97.61 45.68 13.93 98.49 46.02 14.97 2 0 -4.04 -999 ? O4 SO4 D 661s >SER.D3015 101.04 47.22 19.30 100.99 46.65 21.66 101.02 46.93 20.48 2 0 5.28 -999 ? O2 SO4 D 661 >THR.D3016 104.45 48.50 20.38 104.25 50.61 20.65 104.35 49.56 20.52 2 0 7.12 -999 ? O3 SO4 D 261 >SER.D3017 104.46 46.04 23.30 103.12 47.16 25.01 103.79 46.60 24.15 2 0 -2.88 -999 ? O3 SO4 D 261s >LEU~D3018 107.44 43.13 21.15 107.19 44.24 19.30 107.32 43.69 20.23 3 0 -6.42 -999 ? O4 SO4 D 261s >SER~D3019 106.90 41.23 25.52 107.21 42.78 27.36 107.06 42.00 26.44 2 0 -2.68 -999 ? O4 SO4 D 261s >SER~D3020 104.41 38.43 24.93 102.26 39.30 25.64 103.33 38.86 25.28 2 0 6.40 -999 ? O4 SO4 D 261 >TYR~D3021 104.71 38.51 19.68 102.29 38.68 18.30 103.50 38.59 18.99 3 0 -5.25 -999 ? O1 SO4 D 661s >VAL~D3022 109.54 37.56 23.04 111.01 39.16 23.28 110.28 38.36 23.16 3 0 8.46 -999 ? O4 SO4 D 261 >ALA~D3023 108.39 35.47 26.03 107.26 35.83 26.99 107.83 35.65 26.51 2 0 9.02 -999 ? O4 SO4 D 261 >ALA~D3024 107.06 32.84 23.64 106.02 33.08 22.55 106.54 32.96 23.10 2 0 11.63 -999 ? O1 SO4 D 661 >ALA~D3025 110.50 32.81 22.02 111.18 34.02 21.40 110.84 33.42 21.71 2 0 12.99 -999 ? O4 SO4 D 261 >VAL~D3026 112.32 32.43 25.33 113.13 33.86 26.76 112.73 33.14 26.05 3 0 13.54 -999 ? O4 SO4 D 261 >GLU~D3027 107.45 29.09 27.33 107.79 29.22 29.42 107.62 29.15 28.38 2 0 15.92 -999 ? O4 SO4 D 261 >ALA~D3028 110.81 27.83 23.55 110.71 28.29 22.10 110.76 28.06 22.83 2 0 17.67 -999 ? O4 SO4 D 261 >LEU~D3029 115.24 29.28 24.95 116.19 30.53 23.46 115.71 29.91 24.21 3 0 18.01 -999 ? O4 SO4 D 261 >LYS~D3030 113.48 26.57 28.10 110.14 28.64 32.47 111.81 27.61 30.29 2 0 17.75 -999 ? O4 SO4 D 261 >LYS~D3031 111.75 23.57 26.55 107.32 26.16 23.66 109.54 24.86 25.11 2 0 18.04 -999 ? O1 SO4 D 661 >LEU~D3032 115.52 23.42 23.59 114.74 22.95 21.64 115.13 23.18 22.61 3 0 23.79 -999 ? O4 SO4 D 261 >ASN.D3033 117.12 21.92 28.79 115.82 21.54 30.43 116.47 21.73 29.61 2 0 25.62 -999 ? O4 SO4 D 261 >VAL.D3034 119.44 25.70 26.68 118.53 26.61 24.91 118.99 26.15 25.79 3 0 22.83 -999 ? O2 SO4 D 261 >ARG^D3035 124.84 26.11 29.80 125.42 27.44 32.51 125.13 26.78 31.15 2 0 18.16 -999 ? O3 SO4 C 361 >TYR^D3036 117.67 31.35 28.34 115.46 31.03 30.01 116.57 31.19 29.18 3 0 17.40 -999 ? O2 SO4 D 261 >GLU^D3037 121.70 36.60 31.07 123.70 37.18 31.49 122.70 36.89 31.28 2 0 16.54 -999 ? O3 SO4 C 361 >ILE^D3038 116.22 37.69 29.57 114.80 37.50 29.42 115.51 37.59 29.49 3 0 11.82 -999 ? O2 SO4 D 261 >SER^D3039 119.25 41.04 28.35 120.43 41.41 26.25 119.84 41.22 27.30 2 0 13.68 -999 ? O2 SO4 D 261 >GLY.D3040 117.70 44.36 27.42 118.09 43.88 26.93 117.89 44.12 27.17 1 0 10.32 -999 ? O2 SO4 D 261 >MET?D3041 118.61 43.96 23.75 118.34 47.22 22.92 118.47 45.59 23.33 2 0 11.58 -999 ? O2 SO4 D 261 >GLY^D3042 118.18 40.25 23.16 118.37 40.39 23.98 118.28 40.32 23.57 1 0 12.60 -999 ? O2 SO4 D 261 >THR^D3043 118.78 36.91 24.83 116.99 35.75 24.44 117.89 36.33 24.64 2 0 14.06 -999 ? O2 SO4 D 261 >LEU^D3044 123.32 36.19 26.24 123.72 38.30 26.64 123.52 37.24 26.44 3 0 15.59 -999 ? O3 SO4 C 361 >LEU^D3045 122.19 31.30 23.45 120.10 31.30 22.92 121.14 31.30 23.18 3 0 18.95 -999 ? O3 SO4 C 361 >GLU^D3046 127.11 30.22 27.09 127.76 30.12 29.10 127.43 30.17 28.09 2 0 13.79 -999 ? O3 SO4 C 361 >ALA^D3047 125.62 25.93 23.46 124.89 26.03 22.13 125.25 25.98 22.80 2 0 18.26 -999 ? O3 SO4 C 361 >GLU.D3048 127.59 21.61 25.31 127.09 19.71 26.10 127.34 20.66 25.70 2 0 21.10 -999 ? O3 SO4 C 361 >ASP~D3049 127.67 21.24 19.04 125.84 20.27 19.45 126.76 20.75 19.25 2 0 22.18 -999 ? O3 SO4 C 361 >LEU~D3050 126.79 24.35 14.90 128.27 25.91 15.18 127.53 25.13 15.04 3 0 19.55 -999 ? O3 SO4 C 361 >ASP~D3051 123.43 20.28 16.05 124.09 19.49 14.20 123.76 19.89 15.13 2 0 25.64 -999 ? O3 SO4 C 361 >GLU~D3052 122.69 21.18 21.43 123.96 21.07 23.13 123.33 21.12 22.28 2 0 22.11 -999 ? O3 SO4 C 361 >LEU~D3053 123.42 27.10 18.29 123.74 29.20 18.71 123.58 28.15 18.50 3 0 19.14 -999 ? O3 SO4 C 361 >MET?D3054 120.37 26.00 15.28 122.41 27.19 12.78 121.39 26.60 14.03 2 0 23.09 -999 ? O3 SO4 C 361 >GLU~D3055 116.60 21.98 18.22 116.93 20.28 19.45 116.77 21.13 18.83 2 0 27.48 -999 ? O1 SO4 D 661 >ALA~D3056 117.13 26.62 19.68 118.19 27.09 20.67 117.66 26.86 20.17 2 0 22.34 -999 ? O4 SO4 D 261 >VAL~D3057 117.00 29.45 17.14 118.49 30.58 16.04 117.74 30.02 16.59 3 0 21.37 -999 ? O4 SO4 D 261 >LYS~D3058 114.52 27.61 14.91 112.36 24.49 11.02 113.44 26.05 12.97 2 0 22.33 -999 ? O1 SO4 D 661 >ALA~D3059 112.32 26.85 17.92 112.74 26.00 19.12 112.53 26.42 18.52 2 0 20.41 -999 ? O1 SO4 D 661 >ALA~D3060 112.30 30.47 19.13 113.54 31.26 19.57 112.92 30.86 19.35 2 0 16.99 -999 ? O4 SO4 D 261 >HIS~D3061 111.93 32.13 13.15 111.50 33.23 11.42 111.71 32.68 12.28 3 0 16.18 -999 ? O1 SO4 D 661 >GLU~D3062 108.40 26.75 14.24 109.07 27.20 12.28 108.74 26.97 13.26 2 0 17.99 -999 ? O1 SO4 D 661 >ALA~D3063 107.24 30.08 18.57 107.99 30.10 19.90 107.62 30.09 19.24 2 0 14.32 -999 ? O1 SO4 D 661 >VAL~D3064 106.68 33.69 17.49 107.84 35.54 17.63 107.26 34.61 17.56 3 0 10.46 -999 ? O1 SO4 D 661 >LEU~D3065 105.73 31.57 13.20 106.75 32.12 11.38 106.24 31.84 12.29 3 0 12.93 -999 ? O1 SO4 D 661 >GLN~D3066 103.43 27.82 16.27 103.54 26.06 17.48 103.49 26.94 16.88 2 0 15.67 -999 ? O1 SO4 D 661 >ALA~D3067 101.83 33.17 18.53 102.81 34.03 19.32 102.32 33.60 18.92 2 0 8.13 -999 ? O1 SO4 D 661 >GLY.D3068 100.25 34.67 15.41 100.99 34.84 15.44 100.62 34.75 15.43 1 0 6.93 -999 ? O1 SO4 D 661 >SER.D3069 102.88 36.88 13.73 104.88 38.28 13.65 103.88 37.58 13.69 2 0 7.58 -999 ? O4 SO4 D 661 >ASP.D3070 101.75 37.64 9.12 99.94 36.54 9.24 100.84 37.09 9.18 2 0 8.99 -999 ? O4 SO4 D 661 >ARG^D3071 107.50 41.47 7.39 109.08 43.35 5.55 108.29 42.41 6.47 2 0 5.50 -999 ? O4 SO4 A 461 >VAL^D3072 109.12 37.50 12.03 108.85 35.91 13.49 108.98 36.71 12.76 3 0 11.96 -999 ? O4 SO4 D 661 >TYR^D3073 113.96 41.25 11.51 116.42 42.35 10.75 115.19 41.80 11.13 3 0 13.67 -999 ? O4 SO4 A 461 >THR^D3074 115.20 37.07 13.59 114.85 35.06 14.35 115.02 36.07 13.97 2 0 17.27 -999 ? O1 SO4 D 661 >THR^D3075 118.78 37.96 14.37 119.48 40.00 14.29 119.13 38.98 14.33 2 0 18.29 -999 ? O2 SO4 D 261 >LEU^D3076 121.31 34.13 15.03 121.96 32.35 16.09 121.64 33.24 15.56 3 0 20.36 -999 ? O3 SO4 C 361 >LYS^D3077 125.07 36.49 16.43 125.93 41.46 19.47 125.50 38.97 17.95 2 0 15.06 -999 ? O3 SO4 C 361 >ILE^D3078 127.33 32.38 15.88 126.84 31.08 15.48 127.08 31.73 15.68 3 0 16.30 -999 ? O3 SO4 C 361 >ASP^D3079 131.09 34.68 19.76 133.15 35.14 20.05 132.12 34.91 19.90 2 0 8.19 -999 ? O3 SO4 C 361 >ASP^D3080 132.08 29.57 16.82 132.43 27.50 17.03 132.26 28.54 16.93 2 0 14.31 -999 ? O3 SO4 C 361 >ARG^D3081 138.17 32.54 21.98 140.56 34.10 23.13 139.37 33.32 22.55 2 0 -3.22 -999 ? O4 SO4 C 361s >ARG.D3082 135.70 25.23 17.60 133.18 23.83 16.52 134.44 24.53 17.06 2 0 16.97 -999 ? O3 SO4 C 361 >ASP.D3083 142.25 28.69 20.03 141.72 30.73 20.08 141.98 29.71 20.06 2 0 7.70 -999 ? O4 SO4 C 361 >ALA.D3084 139.79 28.53 24.16 140.12 30.00 24.44 139.95 29.27 24.30 2 0 6.06 -999 ? O4 SO4 C 361 >ASP.D3085 136.72 26.52 27.19 134.75 25.95 27.70 135.73 26.24 27.45 2 0 11.85 -999 ? O4 SO4 C 361 >ARG.D3086 137.49 32.90 27.81 140.44 32.07 27.65 138.97 32.49 27.73 2 0 -4.24 -999 ? O4 SO4 C 361s >GLY~D3087 131.43 31.37 28.39 131.98 32.04 28.38 131.71 31.70 28.38 1 0 9.99 -999 ? O3 SO4 C 361 >LEU~D3088 127.83 34.58 28.87 126.39 34.47 27.25 127.11 34.53 28.06 3 0 12.51 -999 ? O3 SO4 C 361 >ARG~D3089 129.93 34.21 35.94 132.23 35.66 37.39 131.08 34.93 36.66 2 0 12.92 -999 ? O1 SO4 C 361 >ASP~D3090 134.82 33.40 30.44 134.75 31.70 31.67 134.79 32.55 31.05 2 0 8.95 -999 ? O1 SO4 C 361 >LYS~D3091 133.89 37.13 28.25 131.66 36.87 22.86 132.77 37.00 25.56 2 0 7.82 -999 ? O3 SO4 C 361 >VAL~D3092 132.41 39.73 30.59 130.43 40.11 31.43 131.42 39.92 31.01 3 0 9.89 -999 ? O1 SO4 C 361 >GLU~D3093 134.16 37.79 34.95 133.25 39.45 35.92 133.70 38.62 35.43 2 0 11.25 -999 ? O1 SO4 C 361 >SER~D3094 137.94 39.58 30.62 138.10 37.41 29.56 138.02 38.50 30.09 2 0 -3.06 -999 ? O1 SO4 C 361s >VAL~D3095 136.71 43.01 29.55 135.40 43.70 27.95 136.06 43.36 28.75 3 0 7.47 -999 ? O1 SO4 C 361 >LYS~D3096 135.92 44.33 33.03 130.24 43.31 35.69 133.08 43.82 34.36 2 0 14.31 -999 ? O1 SO4 C 361 >GLU~D3097 141.22 41.64 34.82 142.13 39.82 34.22 141.68 40.73 34.52 2 0 7.52 -999 ? O1 SO4 C 361 >LYS~D3098 140.78 45.56 31.38 143.54 41.65 28.72 142.16 43.61 30.05 2 0 5.48 -999 ? O2 SO4 C 361 >ILE~D3099 137.26 48.85 31.56 135.99 48.20 31.16 136.62 48.53 31.36 3 0 12.43 -999 ? O1 SO4 C 361