REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 21-DEC-06 2OD0 COMPND HYPOTHETICAL PROTEIN VP1028; COMPND 3 CHAIN: A, B; COMPND 4 FRAGMENT: RESIDUES 1-105; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: VIBRIO PARAHAEMOLYTICUS; SOURCE 3 ORGANISM_TAXID: 223926; SOURCE 4 STRAIN: RIMD 2210633; SOURCE 5 GENE: VP1028; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET15B AUTHOR R.ZHANG,M.ZHOU,S.MOY,A.JOACHIMIAK,MIDWEST CENTER FOR STRUCTURAL AUTHOR 2 GENOMICS (MCSG) HET MSE A 10 8 HET MSE A 24 8 HET MSE A 36 8 HET MSE B 10 8 HET MSE B 24 8 HET MSE B 36 8 HET MG B 301 1 HET MG A 302 1 HET SO4 B 401 5 HET SO4 B 402 5 HET SO4 B 403 5 HET SO4 A 404 5 HET SO4 A 405 5 HET SO4 B 406 5 HET SO4 B 407 5 HET SO4 B 408 5 HET SO4 A 409 5 SITE 1 AC1 4 LYS A 7 HOH A 414 PRO B 4 LYS B 7 SITE 1 AC2 2 ARG A 48 GLN A 51 SITE 1 AC3 7 ASN B 42 GLN B 44 HIS B 46 TYR B 65 SITE 1 AC4 3 ARG B 48 ASP B 50 GLN B 51 SITE 1 AC5 2 LYS B 69 ARG B 70 SITE 1 AC6 4 LYS A 68 LYS A 69 ARG A 70 HOH A 499 SITE 1 AC7 6 HIS A 46 TYR A 65 HOH A 411 HOH A 425 SITE 1 AC8 5 GLY A 17 THR A 18 THR B 59 HOH B 449 SITE 1 AC9 4 LYS B 68 GLY B 71 LYS B 98 HOH B 441 SITE 1 BC1 5 ARG B 48 LYS B 77 TYR B 78 HOH B 416 SITE 1 BC2 7 LYS A 7 LYS A 11 HOH A 410 HOH A 445 >LYS.A 3 11.23 2.70 15.69 11.38 7.94 18.72 11.31 5.32 17.21 2 0 9.69 -999 ? MG MG B 301 >PRO~A 4 9.76 0.48 19.28 11.61 0.49 17.95 10.69 0.48 18.61 3 0 5.14 -999 ? MG MG B 301 >ILE~A 5 11.68 -2.55 14.23 11.56 -3.14 13.67 11.62 -2.84 13.95 3 0 6.88 -999 ? MG MG B 301 >LEU~A 6 16.50 -3.52 16.74 18.42 -4.67 16.78 17.46 -4.10 16.76 3 0 4.48 -999 ? MG MG B 301 >LYS~A 7 14.38 -4.57 20.39 10.97 -3.90 24.66 12.67 -4.23 22.52 2 0 2.69 -999 ? O1 SO4 A 409s >ASP~A 8 9.71 -4.91 19.02 9.10 -3.20 20.06 9.41 -4.06 19.54 2 0 7.04 -999 ? MG MG B 301 >SER~A 9 12.09 -8.39 17.33 12.16 -7.36 15.15 12.13 -7.88 16.24 2 0 8.46 -999 ? MG MG B 301 >MET?A 10 14.75 -9.66 19.73 18.49 -7.60 19.78 16.62 -8.63 19.75 2 0 7.44 -999 ? MG MG B 301 >LYS~A 11 12.19 -9.75 22.53 8.44 -6.90 26.83 10.32 -8.32 24.68 2 0 -3.36 -999 ? O1 SO4 A 409s >LEU~A 12 8.98 -11.12 19.09 7.18 -11.93 18.13 8.08 -11.52 18.61 3 0 11.43 -999 ? O1 SO4 A 409 >PHE~A 13 12.24 -13.60 16.86 10.77 -12.85 14.55 11.50 -13.23 15.70 3 0 13.58 -999 ? MG MG B 301 >GLU~A 14 14.28 -13.19 24.05 14.35 -11.91 25.70 14.32 -12.55 24.87 2 0 8.28 -999 ? O1 SO4 A 409 >ALA~A 15 10.61 -17.90 22.22 9.33 -17.78 21.33 9.97 -17.84 21.77 2 0 14.55 -999 ? O1 SO4 A 409 >LEU~A 16 14.09 -18.94 19.04 12.81 -18.42 17.33 13.45 -18.68 18.19 3 0 16.97 -999 ? O1 SO4 A 409 >GLY~A 17 15.89 -18.97 23.45 15.70 -18.32 22.96 15.79 -18.64 23.21 1 0 -15.72 -999 ? O1 SO4 A 409s >THR.A 18 18.60 -16.38 23.97 20.33 -16.21 25.24 19.46 -16.29 24.61 2 0 -13.49 -999 ? O3 SO4 B 408s >ILE.A 19 17.51 -13.15 20.58 17.12 -13.88 19.40 17.31 -13.52 19.99 3 0 12.90 -999 ? MG MG B 301 >LYS^A 20 22.08 -12.34 20.07 25.98 -16.43 22.80 24.03 -14.39 21.43 2 0 13.51 -999 ? O3 SO4 B 408 >SER^A 21 22.67 -9.44 17.67 21.61 -7.56 16.61 22.14 -8.50 17.14 2 0 9.40 -999 ? MG MG B 301 >ARG^A 22 27.96 -10.96 15.04 29.27 -13.46 13.74 28.61 -12.21 14.39 2 0 16.62 -999 ? MG MG A 302 >SER^A 23 26.23 -5.70 12.83 27.25 -3.68 13.68 26.74 -4.69 13.25 2 0 13.16 -999 ? MG MG B 301 >MET?A 24 25.37 -7.60 9.62 26.94 -10.54 10.60 26.15 -9.07 10.11 2 0 15.54 -999 ? MG MG A 302 >PHE^A 25 24.22 -8.84 5.65 25.09 -11.49 5.87 24.65 -10.16 5.76 3 0 12.21 -999 ? O3 SO4 A 405 >GLY^A 26 24.34 -2.73 6.98 24.02 -3.32 7.44 24.18 -3.03 7.21 1 0 9.63 -999 ? O2 SO4 A 404 >GLY^A 27 21.86 -3.52 9.75 22.56 -4.00 9.78 22.21 -3.76 9.76 1 0 10.05 -999 ? O4 SO4 A 405 >PHE^A 28 21.78 -4.00 14.33 23.14 -1.62 14.70 22.46 -2.81 14.52 3 0 8.49 -999 ? MG MG B 301 >GLY^A 29 21.51 -9.67 12.40 21.48 -9.24 13.13 21.49 -9.46 12.76 1 0 12.62 -999 ? MG MG B 301 >LEU^A 30 17.98 -11.63 14.96 16.70 -9.83 14.92 17.34 -10.73 14.94 3 0 10.95 -999 ? MG MG B 301 >PHE^A 31 23.27 -14.39 15.24 24.78 -13.13 13.28 24.02 -13.76 14.26 3 0 14.95 -999 ? MG MG A 302 >ALA^A 32 19.61 -18.06 18.00 18.12 -18.32 17.87 18.86 -18.19 17.93 2 0 16.24 -999 ? MG MG A 302 >ASP^A 33 20.72 -22.37 18.23 19.03 -22.72 19.47 19.88 -22.54 18.85 2 0 17.20 -999 ? MG MG A 302 >GLU^A 34 26.27 -20.55 18.59 28.18 -21.51 18.78 27.22 -21.03 18.69 2 0 17.94 -999 ? MG MG A 302 >THR^A 35 22.66 -19.21 13.69 22.04 -21.03 12.75 22.35 -20.12 13.22 2 0 10.51 -999 ? MG MG A 302 >MET?A 36 21.42 -16.02 12.04 22.88 -12.63 9.83 22.15 -14.32 10.93 2 0 12.36 -999 ? MG MG A 302 >PHE^A 37 16.48 -16.33 13.26 15.72 -14.92 15.56 16.10 -15.62 14.41 3 0 14.59 -999 ? MG MG A 302 >ALA^A 38 16.73 -12.50 10.84 15.65 -12.25 11.93 16.19 -12.37 11.39 2 0 12.11 -999 ? O3 SO4 A 405 >LEU^A 39 18.49 -8.99 8.48 20.04 -7.69 7.66 19.27 -8.34 8.07 3 0 8.28 -999 ? O4 SO4 A 405 >VAL^A 40 16.73 -5.64 11.01 15.70 -5.12 12.84 16.22 -5.38 11.92 3 0 8.58 -999 ? MG MG B 301 >VAL^A 41 17.67 -2.93 8.49 18.72 -3.41 6.58 18.20 -3.17 7.53 3 0 5.98 -999 ? O4 SO4 A 405 >ASN^A 42 15.43 -0.20 5.61 17.08 -0.11 4.29 16.25 -0.15 4.95 2 0 4.83 -999 ? O4 SO4 A 405 >ASN^A 43 13.01 1.25 10.32 12.30 1.62 12.25 12.65 1.43 11.28 2 0 8.02 -999 ? MG MG B 301 >GLN^A 44 10.77 -2.67 6.90 10.33 -3.10 4.87 10.55 -2.89 5.89 2 0 4.32 -999 ? O2 SO4 A 405 >LEU^A 45 11.37 -7.65 11.06 11.86 -9.44 12.23 11.61 -8.55 11.65 3 0 10.32 -999 ? O4 SO4 A 405 >HIS^A 46 14.68 -7.67 5.99 14.57 -5.66 5.40 14.62 -6.66 5.69 3 0 -3.91 -999 ? O4 SO4 A 405s >ILE^A 47 12.31 -14.03 8.00 12.39 -14.68 9.39 12.35 -14.36 8.70 3 0 11.01 -999 ? O3 SO4 A 405 >ARG^A 48 19.37 -17.83 6.91 20.41 -20.06 4.97 19.89 -18.94 5.94 2 0 -3.47 -999 ? MG MG A 302s >ALA^A 49 15.12 -17.65 3.18 14.53 -17.01 1.91 14.82 -17.33 2.55 2 0 8.33 -999 ? MG MG A 302 >ASP^A 50 17.07 -22.16 3.01 15.30 -23.20 2.36 16.19 -22.68 2.68 2 0 5.72 -999 ? MG MG A 302 >GLN^A 51 21.17 -21.54 -1.00 22.42 -22.96 -0.01 21.80 -22.25 -0.51 2 0 -2.88 -999 ? MG MG A 302s >GLN^A 52 14.25 -25.19 -2.47 14.28 -27.29 -2.08 14.27 -26.24 -2.28 2 0 9.46 -999 ? MG MG A 302 >THR^A 53 13.19 -20.59 -0.80 12.17 -20.48 1.14 12.68 -20.53 0.17 2 0 9.05 -999 ? MG MG A 302 >SER^A 54 15.14 -17.58 -2.11 16.77 -15.79 -2.25 15.95 -16.69 -2.18 2 0 9.01 -999 ? MG MG A 302 >SER^A 55 15.36 -18.96 -5.66 17.29 -20.35 -5.77 16.32 -19.65 -5.72 2 0 9.14 -999 ? MG MG A 302 >ASP^A 56 10.94 -20.54 -4.69 8.92 -20.76 -5.09 9.93 -20.65 -4.89 2 0 14.24 -999 ? MG MG A 302 >PHE^A 57 10.64 -15.98 -1.73 9.23 -16.62 0.61 9.93 -16.30 -0.56 3 0 11.26 -999 ? O3 SO4 A 405 >GLU^A 58 15.17 -13.88 -5.99 17.20 -14.40 -5.71 16.19 -14.14 -5.85 2 0 11.66 -999 ? O3 SO4 A 405 >THR^A 59 11.27 -16.57 -9.74 11.52 -18.58 -10.54 11.40 -17.58 -10.14 2 0 16.42 -999 ? MG MG A 302 >GLN^A 60 7.19 -17.77 -7.42 6.15 -18.17 -9.22 6.67 -17.97 -8.32 2 0 18.10 -999 ? O3 SO4 A 405 >GLY^A 61 8.84 -11.75 -8.41 9.01 -12.10 -7.74 8.93 -11.93 -8.08 1 0 12.68 -999 ? O3 SO4 A 405 >LEU^A 62 9.63 -12.06 -3.76 7.67 -12.32 -2.91 8.65 -12.19 -3.34 3 0 9.56 -999 ? O3 SO4 A 405 >LYS^A 63 13.25 -9.32 -4.11 12.46 -4.25 -7.93 12.85 -6.78 -6.02 2 0 8.77 -999 ? O1 SO4 A 405 >PRO^A 64 17.07 -10.92 -2.64 15.32 -9.84 -1.83 16.20 -10.38 -2.24 3 0 6.30 -999 ? O3 SO4 A 405 >TYR^A 65 18.48 -5.92 2.73 20.50 -4.17 3.56 19.49 -5.04 3.15 3 0 -5.08 -999 ? O4 SO4 A 405s >VAL^A 66 20.54 -5.86 -1.00 20.68 -5.81 -3.21 20.61 -5.84 -2.11 3 0 6.47 -999 ? O1 SO4 A 405 >TYR^A 67 25.18 -3.92 2.75 26.95 -2.06 3.93 26.07 -2.99 3.34 3 0 7.13 -999 ? O2 SO4 A 404 >LYS^A 68 25.39 -1.60 -0.94 20.58 -0.56 -4.88 22.98 -1.08 -2.91 2 0 -8.59 -999 ? O1 SO4 A 405s >LYS^A 69 28.67 0.16 -0.38 30.48 3.43 3.52 29.57 1.80 1.57 2 0 -3.12 -999 ? O1 SO4 A 404s >ARG^A 70 33.47 3.48 -0.77 34.91 5.76 -2.23 34.19 4.62 -1.50 2 0 -6.66 -999 ? O4 SO4 A 404s >GLY^A 71 28.60 0.82 -5.79 28.87 0.35 -5.21 28.73 0.58 -5.50 1 0 6.20 -999 ? O4 SO4 A 404 >PHE^A 72 31.05 -4.51 -4.25 32.12 -7.02 -4.70 31.58 -5.76 -4.48 3 0 10.89 -999 ? O2 SO4 A 404 >PRO^A 73 25.63 -4.51 -6.46 26.48 -4.28 -4.40 26.05 -4.40 -5.43 3 0 9.21 -999 ? O2 SO4 A 404 >VAL^A 74 25.55 -7.79 -2.06 27.02 -8.31 -0.51 26.28 -8.05 -1.29 3 0 11.25 -999 ? O2 SO4 A 404 >VAL^A 75 22.26 -9.60 -2.60 21.19 -9.88 -4.48 21.73 -9.74 -3.54 3 0 9.67 -999 ? O1 SO4 A 405 >THR^A 76 21.28 -11.24 0.70 20.77 -9.64 2.08 21.02 -10.44 1.39 2 0 7.76 -999 ? O3 SO4 A 405 >LYS^A 77 18.91 -14.10 1.60 23.18 -18.67 1.96 21.04 -16.38 1.78 2 0 4.27 -999 ? MG MG A 302 >TYR^A 78 18.38 -11.79 5.69 19.69 -13.67 7.27 19.04 -12.73 6.48 3 0 9.71 -999 ? O3 SO4 A 405 >TYR^A 79 13.00 -12.49 0.90 14.16 -13.42 -1.46 13.58 -12.96 -0.28 3 0 7.23 -999 ? O3 SO4 A 405 >ALA^A 80 11.21 -8.09 4.44 10.95 -6.71 3.79 11.08 -7.40 4.11 2 0 3.71 -999 ? O3 SO4 A 405 >ILE^A 81 8.20 -10.07 7.81 8.38 -10.17 9.07 8.29 -10.12 8.44 3 0 9.71 -999 ? O3 SO4 A 405 >SER^A 82 4.75 -8.24 5.78 2.99 -9.84 6.20 3.87 -9.04 5.99 2 0 12.29 -999 ? O2 SO4 A 405 >SER^A 83 3.14 -5.82 8.15 2.24 -3.69 8.78 2.69 -4.75 8.46 2 0 12.82 -999 ? O2 SO4 A 405 >GLU^A 84 -1.36 -8.31 6.87 -0.57 -7.37 5.16 -0.97 -7.84 6.02 2 0 14.20 -999 ? O2 SO4 A 405 >LEU^A 85 4.23 -11.38 9.40 4.14 -12.90 7.89 4.18 -12.14 8.65 3 0 13.45 -999 ? O3 SO4 A 405 >TRP^A 86 6.45 -6.61 11.73 8.13 -7.12 15.27 7.29 -6.86 13.50 3 0 11.78 -999 ? MG MG B 301 >GLU^A 87 -1.19 -6.43 13.17 0.29 -5.20 12.22 -0.45 -5.82 12.70 2 0 16.52 -999 ? O2 SO4 A 405 >SER^A 88 0.48 -12.27 14.10 -0.39 -14.15 12.77 0.05 -13.22 13.43 2 0 19.85 -999 ? O3 SO4 A 405 >SER^A 89 3.02 -12.82 16.96 3.01 -11.04 18.58 3.01 -11.93 17.77 2 0 13.36 -999 ? O1 SO4 A 409 >ASP^A 90 1.56 -17.38 17.76 1.09 -16.87 19.74 1.32 -17.13 18.75 2 0 16.74 -999 ? O2 SO4 B 403 >ARG^A 91 0.97 -16.65 10.05 1.63 -19.33 8.69 1.30 -17.99 9.37 2 0 19.43 -999 ? O3 SO4 A 405 >LEU^A 92 5.93 -13.29 13.55 7.43 -11.90 12.68 6.68 -12.59 13.11 3 0 15.04 -999 ? O3 SO4 A 405 >ILE^A 93 7.03 -17.10 17.30 7.11 -17.10 18.70 7.07 -17.10 18.00 3 0 16.02 -999 ? O1 SO4 A 409 >GLU^A 94 5.52 -22.01 12.91 6.87 -23.37 13.90 6.20 -22.69 13.40 2 0 18.23 -999 ? MG MG A 302 >VAL^A 95 8.17 -18.31 10.69 7.42 -16.81 9.23 7.80 -17.56 9.96 3 0 15.47 -999 ? O3 SO4 A 405 >ALA^A 96 11.44 -17.60 12.50 11.60 -16.59 13.67 11.52 -17.09 13.09 2 0 15.74 -999 ? MG MG A 302 >LYS^A 97 11.53 -21.13 13.97 8.75 -22.64 19.44 10.14 -21.88 16.71 2 0 18.18 -999 ? O2 SO4 B 403 >LYS^A 98 11.13 -22.59 10.46 5.59 -20.90 8.87 8.36 -21.75 9.67 2 0 16.73 -999 ? MG MG A 302 >SER^A 99 13.82 -20.25 9.11 14.93 -18.14 8.60 14.37 -19.20 8.85 2 0 9.61 -999 ? MG MG A 302 >LEU^A 100 16.01 -20.96 13.38 17.47 -20.78 14.99 16.74 -20.87 14.19 3 0 12.62 -999 ? MG MG A 302 >GLU^A 101 13.81 -26.81 10.88 11.75 -27.24 11.21 12.78 -27.03 11.05 2 0 13.68 -999 ? MG MG A 302 >ASN^A 102 15.36 -23.59 6.44 13.43 -24.42 6.08 14.39 -24.01 6.26 2 0 8.66 -999 ? MG MG A 302 >ALA^A 103 19.36 -22.36 8.23 19.40 -21.08 9.06 19.38 -21.72 8.65 2 0 6.97 -999 ? MG MG A 302 >LYS^A 104 20.68 -25.32 10.29 18.74 -24.69 16.31 19.71 -25.00 13.30 2 0 14.31 -999 ? MG MG A 302 >LEU^A 105 18.80 -28.16 6.70 16.85 -29.07 7.01 17.82 -28.62 6.85 3 0 8.36 -999 ? MG MG A 302 >LYS^B 3 12.44 4.44 21.70 7.38 4.61 18.98 9.91 4.53 20.34 2 0 9.86 -999 ? MG MG B 301 >PRO^B 4 14.90 4.38 17.94 14.51 3.10 19.75 14.71 3.74 18.85 3 0 -4.61 -999 ? MG MG B 301s >ILE^B 5 16.85 2.91 24.03 17.08 4.26 24.51 16.97 3.59 24.27 3 0 6.85 -999 ? MG MG B 301 >LEU^B 6 18.19 -1.73 21.80 19.27 -3.66 22.04 18.73 -2.70 21.92 3 0 4.59 -999 ? MG MG B 301 >LYS^B 7 19.66 0.29 18.18 18.46 2.93 14.38 19.06 1.61 16.28 2 0 -6.64 -999 ? MG MG B 301s >ASP^B 8 19.89 4.91 19.51 18.49 5.71 18.17 19.19 5.31 18.84 2 0 7.13 -999 ? MG MG B 301 >SER^B 9 22.96 2.59 21.72 21.64 2.82 23.72 22.30 2.71 22.72 2 0 8.36 -999 ? MG MG B 301 >MET?B 10 24.60 -0.14 19.68 22.43 -3.81 19.03 23.52 -1.97 19.35 2 0 7.45 -999 ? MG MG B 301 >LYS^B 11 25.46 2.45 16.97 21.79 5.33 15.42 23.62 3.89 16.20 2 0 9.42 -999 ? MG MG B 301 >LEU^B 12 25.75 5.62 20.68 26.02 7.53 21.69 25.89 6.57 21.19 3 0 12.76 -999 ? MG MG B 301 >PHE^B 13 27.97 2.70 23.43 26.55 4.09 25.40 27.26 3.40 24.42 3 0 13.42 -999 ? MG MG B 301 >GLU^B 14 30.35 3.46 16.15 29.69 3.79 14.16 30.02 3.62 15.15 2 0 12.98 -999 ? O1 SO4 A 404 >ALA^B 15 34.06 3.53 18.95 34.17 5.01 19.34 34.12 4.27 19.15 2 0 18.96 -999 ? O1 SO4 A 404 >LEU^B 16 33.36 1.17 23.12 32.47 2.76 24.25 32.91 1.96 23.69 3 0 14.46 -999 ? O1 SO4 B 408 >GLY^B 17 34.97 -1.83 20.20 34.23 -1.41 19.94 34.60 -1.62 20.07 1 0 16.17 -999 ? O1 SO4 B 408 >THR^B 18 32.85 -4.27 18.24 33.25 -5.92 16.90 33.05 -5.09 17.57 2 0 17.74 -999 ? O1 SO4 B 408 >ILE^B 19 28.68 -2.63 19.74 28.95 -2.17 21.07 28.82 -2.40 20.41 3 0 13.34 -999 ? MG MG B 301 >LYS^B 20 27.16 -7.03 20.23 31.08 -11.63 18.44 29.12 -9.33 19.34 2 0 16.28 -999 ? O3 SO4 B 408 >SER^B 21 23.92 -7.46 22.17 22.07 -6.60 20.82 22.99 -7.03 21.49 2 0 8.85 -999 ? MG MG B 301 >ARG^B 22 24.33 -12.62 25.82 23.21 -15.09 27.31 23.77 -13.86 26.56 2 0 10.02 -999 ? O3 SO4 B 408 >SER^B 23 19.13 -11.22 25.99 17.68 -12.68 24.63 18.40 -11.95 25.31 2 0 10.92 -999 ? O1 SO4 A 409 >MET?B 24 20.33 -10.28 29.52 23.51 -11.77 29.53 21.92 -11.02 29.53 2 0 6.76 -999 ? O3 SO4 B 408 >PHE^B 25 20.79 -9.20 33.77 23.42 -10.01 34.22 22.11 -9.60 33.99 3 0 5.03 -999 ? O2 SO4 B 408 >GLY^B 26 15.15 -9.27 31.24 15.83 -8.95 30.87 15.49 -9.11 31.05 1 0 6.85 -999 ? O3 SO4 A 409 >GLY^B 27 16.51 -6.74 28.74 16.97 -7.46 28.76 16.74 -7.10 28.75 1 0 5.60 -999 ? O3 SO4 A 409 >PHE^B 28 17.88 -6.93 24.36 15.75 -8.52 23.70 16.82 -7.72 24.03 3 0 7.48 -999 ? O1 SO4 A 409 >GLY^B 29 23.03 -6.41 27.31 22.76 -6.42 26.51 22.90 -6.42 26.91 1 0 8.28 -999 ? O1 SO4 B 408 >LEU^B 30 25.44 -2.99 25.07 23.68 -1.76 24.55 24.56 -2.38 24.81 3 0 10.69 -999 ? MG MG B 301 >PHE^B 31 28.30 -8.30 25.65 26.85 -9.87 27.42 27.58 -9.09 26.54 3 0 7.56 -999 ? O1 SO4 B 408 >ALA^B 32 32.25 -4.39 23.62 32.72 -3.01 24.06 32.48 -3.70 23.84 2 0 11.57 -999 ? O1 SO4 B 408 >ASP^B 33 36.14 -6.54 22.51 36.58 -5.24 20.92 36.36 -5.89 21.72 2 0 15.57 -999 ? O1 SO4 B 408 >GLU^B 34 34.08 -11.23 23.21 35.54 -12.70 22.93 34.81 -11.96 23.07 2 0 14.07 -999 ? O3 SO4 B 408 >THR^B 35 32.66 -7.43 27.95 34.33 -6.84 29.20 33.49 -7.13 28.57 2 0 7.78 -999 ? O1 SO4 B 408 >MET?B 36 29.20 -6.22 28.98 25.45 -7.72 30.34 27.32 -6.97 29.66 2 0 4.41 -999 ? O1 SO4 B 408 >PHE^B 37 29.66 -1.27 27.77 28.79 -0.56 25.24 29.23 -0.92 26.50 3 0 9.68 -999 ? O1 SO4 B 408 >ALA^B 38 25.44 -1.51 29.36 25.42 -0.41 28.24 25.43 -0.96 28.80 2 0 9.14 -999 ? O1 SO4 B 408 >LEU^B 39 21.63 -3.45 30.88 20.17 -4.98 31.49 20.90 -4.22 31.19 3 0 8.12 -999 ? O2 SO4 B 408 >VAL^B 40 18.75 -1.64 27.76 18.50 -0.73 25.81 18.62 -1.19 26.78 3 0 7.47 -999 ? O4 SO4 A 409 >VAL^B 41 15.60 -2.41 29.80 15.60 -3.55 31.75 15.60 -2.98 30.78 3 0 -4.08 -999 ? O3 SO4 A 409s >ASN^B 42 12.68 -0.09 32.23 12.25 -1.76 33.48 12.46 -0.93 32.85 2 0 4.08 -999 ? O2 SO4 B 401s >ASN^B 43 11.89 2.27 27.07 12.03 3.11 25.08 11.96 2.69 26.07 2 0 -5.82 -999 ? O4 SO4 A 409s >GLN^B 44 14.83 4.36 30.99 14.79 4.82 33.07 14.81 4.59 32.03 2 0 -4.32 -999 ? O4 SO4 B 401s >LEU^B 45 20.91 3.64 27.97 22.80 2.94 27.14 21.85 3.29 27.56 3 0 10.33 -999 ? O2 SO4 B 401 >HIS^B 46 19.68 0.46 33.07 17.59 0.58 33.23 18.64 0.52 33.15 3 0 -3.85 -999 ? O2 SO4 B 401s >ILE^B 47 26.29 2.94 32.44 27.22 2.89 31.27 26.75 2.92 31.85 3 0 10.34 -999 ? O1 SO4 B 408 >ARG^B 48 29.96 -3.95 34.22 31.66 -4.99 36.60 30.81 -4.47 35.41 2 0 2.85 -999 ? O1 SO4 B 402s >ALA^B 49 28.81 0.14 37.95 27.88 0.75 39.00 28.34 0.44 38.47 2 0 7.42 -999 ? O2 SO4 B 402 >ASP^B 50 33.24 -1.61 39.11 33.98 0.15 39.99 33.61 -0.73 39.55 2 0 -4.70 -999 ? O4 SO4 B 402s >GLN^B 51 32.22 -4.40 45.10 33.69 -3.34 46.29 32.95 -3.87 45.69 2 0 -5.95 -999 ? O4 SO4 B 402s >GLN^B 52 35.36 -0.26 44.88 37.29 0.20 44.09 36.32 -0.03 44.48 2 0 6.65 -999 ? O4 SO4 B 402 >THR^B 53 30.68 2.30 42.41 30.88 3.19 40.45 30.78 2.74 41.43 2 0 8.42 -999 ? O4 SO4 B 402 >SER^B 54 27.54 0.24 43.14 25.92 -1.59 43.01 26.73 -0.67 43.08 2 0 7.89 -999 ? O2 SO4 B 402 >SER^B 55 28.32 0.06 46.85 29.69 -0.28 48.82 29.00 -0.11 47.84 2 0 5.67 -999 ? O1 SO4 B 406 >ASP^B 56 29.83 4.60 46.22 30.04 6.61 46.88 29.94 5.61 46.55 2 0 8.72 -999 ? O1 SO4 B 406 >PHE^B 57 26.01 4.54 42.33 26.97 6.01 40.17 26.49 5.27 41.25 3 0 11.43 -999 ? O1 SO4 B 401 >GLU^B 58 23.17 0.06 46.07 23.56 -2.01 46.10 23.36 -0.98 46.08 2 0 6.02 -999 ? O2 SO4 B 406 >THR^B 59 24.81 4.04 50.31 26.64 3.93 51.47 25.72 3.98 50.89 2 0 -2.76 -999 ? O1 SO4 B 406s >GLN^B 60 26.37 8.12 48.14 26.40 9.20 49.97 26.38 8.66 49.05 2 0 8.13 -999 ? O1 SO4 B 406 >GLY^B 61 20.36 6.39 47.87 20.88 6.20 47.27 20.62 6.29 47.57 1 0 8.04 -999 ? O2 SO4 B 406 >LEU^B 62 21.83 5.55 43.33 21.96 7.40 42.20 21.89 6.48 42.76 3 0 9.51 -999 ? O1 SO4 B 401 >LYS^B 63 19.00 1.93 43.20 13.94 2.60 47.01 16.47 2.26 45.11 2 0 10.10 -999 ? O3 SO4 B 401 >PRO^B 64 20.91 -1.89 42.21 20.09 -0.14 41.14 20.50 -1.02 41.67 3 0 6.44 -999 ? O1 SO4 B 401 >TYR^B 65 17.33 -3.44 35.89 15.84 -5.47 34.73 16.58 -4.45 35.31 3 0 -5.14 -999 ? O2 SO4 B 401s >VAL^B 66 16.44 -5.39 39.56 15.91 -5.53 41.71 16.18 -5.46 40.63 3 0 6.53 -999 ? O3 SO4 B 401 >TYR^B 67 16.03 -10.29 35.75 15.32 -12.64 34.46 15.67 -11.46 35.10 3 0 8.20 -999 ? O1 SO4 B 403 >LYS^B 68 12.37 -10.18 38.63 9.99 -5.52 42.28 11.18 -7.85 40.45 2 0 -3.45 -999 ? O4 SO4 B 407s >LYS^B 69 10.64 -13.40 37.61 7.92 -15.35 33.21 9.28 -14.37 35.41 2 0 -2.82 -999 ? O2 SO4 B 403s >ARG^B 70 7.29 -18.12 37.30 4.62 -19.42 38.09 5.96 -18.77 37.69 2 0 -6.41 -999 ? O2 SO4 B 403s >GLY^B 71 8.82 -13.35 42.85 9.38 -13.60 42.36 9.10 -13.48 42.61 1 0 -3.55 -999 ? O1 SO4 B 407s >PHE^B 72 14.40 -15.87 42.35 16.84 -16.90 43.20 15.62 -16.38 42.77 3 0 9.39 -999 ? O1 SO4 B 407 >PRO^B 73 14.07 -10.57 44.65 14.09 -11.31 42.54 14.08 -10.94 43.60 3 0 5.41 -999 ? O1 SO4 B 407 >VAL^B 74 17.98 -10.46 40.92 18.86 -11.97 39.63 18.42 -11.21 40.27 3 0 9.87 -999 ? O1 SO4 B 407 >VAL^B 75 19.73 -7.22 41.84 19.80 -6.09 43.73 19.76 -6.65 42.79 3 0 9.96 -999 ? O3 SO4 B 401 >THR^B 76 22.10 -6.18 39.03 20.87 -5.76 37.27 21.49 -5.97 38.15 2 0 6.35 -999 ? O2 SO4 B 408 >LYS^B 77 25.02 -3.78 38.73 29.25 -8.19 38.60 27.13 -5.98 38.67 2 0 -2.75 -999 ? O4 SO4 B 408s >TYR^B 78 23.69 -3.20 34.23 25.88 -4.48 33.15 24.78 -3.84 33.69 3 0 -4.67 -999 ? O1 SO4 B 408s >TYR^B 79 23.25 2.14 39.03 23.68 1.00 41.53 23.46 1.57 40.28 3 0 7.50 -999 ? O1 SO4 B 401 >ALA^B 80 19.80 3.91 34.59 18.28 4.10 34.84 19.04 4.00 34.71 2 0 3.89 -999 ? O1 SO4 B 401 >ILE^B 81 22.17 7.03 31.68 22.60 6.64 30.45 22.38 6.84 31.06 3 0 9.84 -999 ? O1 SO4 B 401 >SER^B 82 19.86 10.45 33.17 21.61 12.07 32.97 20.74 11.26 33.07 2 0 12.45 -999 ? O4 SO4 B 401 >SER^B 83 17.96 11.89 30.20 16.59 13.72 31.03 17.28 12.80 30.62 2 0 12.84 -999 ? O4 SO4 B 401 >GLU^B 84 20.04 16.53 31.89 18.88 15.84 33.53 19.46 16.18 32.71 2 0 14.49 -999 ? O4 SO4 B 401 >LEU^B 85 23.81 11.06 30.68 25.83 10.24 30.83 24.82 10.65 30.75 3 0 13.86 -999 ? O1 SO4 B 401 >TRP^B 86 18.36 9.70 25.08 20.22 6.53 23.63 19.29 8.12 24.35 3 0 10.92 -999 ? MG MG B 301 >GLU^B 87 18.70 14.57 25.55 17.40 15.65 26.84 18.05 15.11 26.19 2 0 16.74 -999 ? O4 SO4 B 401 >SER^B 88 24.88 14.32 25.59 26.58 15.51 26.80 25.73 14.91 26.19 2 0 20.08 -999 ? O1 SO4 B 401 >SER^B 89 26.40 11.81 23.10 24.91 11.70 21.23 25.65 11.76 22.16 2 0 15.67 -999 ? MG MG B 301 >ASP^B 90 30.92 13.71 23.17 31.10 14.02 21.08 31.01 13.87 22.12 2 0 21.48 -999 ? MG MG B 301 >ARG^B 91 29.00 15.91 28.95 31.10 18.18 28.75 30.05 17.04 28.85 2 0 23.68 -999 ? O1 SO4 B 401 >LEU^B 92 26.47 9.02 26.63 25.11 7.38 27.17 25.79 8.20 26.90 3 0 15.13 -999 ? O1 SO4 B 401 >ILE^B 93 31.08 8.02 23.78 31.40 7.75 22.33 31.24 7.88 23.06 3 0 18.26 -999 ? MG MG B 301 >GLU^B 94 34.90 9.97 28.93 36.37 8.53 28.30 35.63 9.25 28.62 2 0 17.00 -999 ? O1 SO4 B 402 >VAL^B 95 30.98 7.22 30.59 29.24 7.91 31.74 30.11 7.56 31.17 3 0 14.98 -999 ? O1 SO4 B 402 >ALA^B 96 30.59 3.86 28.76 29.90 3.67 27.43 30.25 3.76 28.10 2 0 12.69 -999 ? O1 SO4 B 408 >LYS^B 97 34.31 3.83 27.99 36.61 6.40 23.27 35.46 5.12 25.63 2 0 19.03 -999 ? O1 SO4 B 402 >LYS^B 98 35.09 4.26 31.73 36.55 9.04 34.94 35.82 6.65 33.33 2 0 -14.71 -999 ? O1 SO4 B 402s >SER^B 99 32.56 1.60 32.68 30.44 0.43 32.74 31.50 1.02 32.71 2 0 8.01 -999 ? O1 SO4 B 408 >LEU^B 100 34.30 -0.54 28.72 34.32 -2.02 27.18 34.31 -1.28 27.95 3 0 10.38 -999 ? O1 SO4 B 408 >GLU^B 101 39.55 1.53 32.51 39.77 3.52 33.26 39.66 2.52 32.89 2 0 11.47 -999 ? O1 SO4 B 402 >ASN^B 102 35.23 0.34 35.90 35.91 2.29 36.51 35.57 1.32 36.20 2 0 7.79 -999 ? O1 SO4 B 402 >ALA^B 103 34.77 -3.86 34.07 33.65 -3.99 33.02 34.21 -3.93 33.55 2 0 5.32 -999 ? O1 SO4 B 402 >LYS^B 104 38.19 -5.05 32.76 38.07 -3.61 26.77 38.13 -4.33 29.76 2 0 12.25 -999 ? O1 SO4 B 402