REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 06-OCT-03 1O5U COMPND NOVEL THERMOTOGA MARITIMA ENZYME TM1112; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: THERMOTOGA MARITIMA; SOURCE 3 ORGANISM_TAXID: 2336; SOURCE 4 GENE: TM1112; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET UNL A 401 5 HET UNL B 402 5 HET UNL B 403 3 SITE 1 AC1 5 TYR A 35 GLU A 39 CYS A 41 TRP A 76 SITE 1 AC2 5 TYR B 35 GLU B 39 CYS B 41 TRP B 76 SITE 1 AC3 5 LYS A 57 HOH A 516 PRO B 22 ILE B 23 >GLU.A 2 12.22 -12.60 18.46 13.82 -13.70 17.64 13.02 -13.15 18.05 2 0 15.27 -999 ? C3 UNL B 403 >VAL.A 3 13.73 -8.20 17.25 14.95 -6.46 16.87 14.34 -7.33 17.06 3 0 10.15 -999 ? C5 UNL A 401 >LYS^A 4 11.54 -9.71 14.54 8.95 -13.02 17.75 10.24 -11.36 16.14 2 0 16.42 -999 ? C5 UNL A 401 >ILE^A 5 14.04 -8.82 10.83 15.28 -8.05 10.81 14.66 -8.43 10.82 3 0 12.64 -999 ? C5 UNL A 401 >GLU^A 6 8.41 -9.77 7.73 6.61 -10.70 8.28 7.51 -10.24 8.00 2 0 16.74 -999 ? C1 UNL A 401 >LYS.A 7 10.79 -9.08 4.06 15.44 -6.44 2.90 13.12 -7.76 3.48 2 0 15.90 -999 ? C3 UNL B 403 >PRO.A 8 7.39 -6.23 4.01 7.74 -8.42 3.96 7.57 -7.32 3.99 3 0 16.11 -999 ? C1 UNL A 401 >THR~A 9 4.85 -9.66 1.05 3.62 -11.31 1.69 4.24 -10.49 1.37 2 0 21.66 -999 ? C1 UNL A 401 >PRO~A 10 4.27 -7.91 -2.87 3.63 -7.50 -0.82 3.95 -7.71 -1.85 3 0 21.77 -999 ? C1 UNL A 401 >GLU~A 11 -2.37 -8.94 0.71 -3.56 -7.60 -0.42 -2.96 -8.27 0.15 2 0 24.54 -999 ? C1 UNL A 401 >LYS~A 12 1.04 -7.57 4.05 3.67 -10.57 8.49 2.36 -9.07 6.27 2 0 17.71 -999 ? C1 UNL A 401 >LEU~A 13 3.82 -4.21 2.36 5.50 -3.02 2.64 4.66 -3.62 2.50 3 0 16.12 -999 ? C1 UNL A 401 >LYS~A 14 -0.41 -3.12 1.56 -4.39 -4.07 -3.30 -2.40 -3.60 -0.87 2 0 25.64 -999 ? C1 UNL A 401 >GLU~A 15 -3.78 -6.28 3.41 -4.68 -8.14 3.79 -4.23 -7.21 3.60 2 0 23.24 -999 ? C1 UNL A 401 >LEU~A 16 0.74 -2.76 7.38 1.45 -4.23 8.85 1.09 -3.50 8.12 3 0 14.69 -999 ? C1 UNL A 401 >SER~A 17 -0.94 0.87 4.98 -3.32 1.17 4.43 -2.13 1.02 4.71 2 0 18.67 -999 ? C1 UNL A 401 >VAL~A 18 2.59 1.68 6.13 4.01 0.06 5.71 3.30 0.87 5.92 3 0 12.76 -999 ? C1 UNL A 401 >GLU~A 19 1.13 5.04 1.86 -0.19 3.39 2.18 0.47 4.22 2.02 2 0 17.55 -999 ? C1 UNL A 401 >LYS~A 20 0.41 6.50 6.14 -5.43 5.64 3.91 -2.51 6.07 5.03 2 0 20.62 -999 ? C1 UNL A 401 >TRP~A 21 1.36 3.23 9.62 3.57 0.03 10.17 2.46 1.63 9.89 3 0 10.92 -999 ? C1 UNL A 401 >PRO.A 22 4.42 8.02 12.43 4.48 8.26 10.20 4.45 8.14 11.32 3 0 9.39 -999 ? C1 UNL A 401 >ILE^A 23 8.70 9.54 7.40 8.92 9.43 5.98 8.81 9.49 6.69 3 0 10.46 -999 ? C1 UNL A 401 >TRP^A 24 12.96 9.20 14.04 15.93 6.71 13.67 14.44 7.96 13.85 3 0 4.16 -999 ? C2 UNL A 401 >GLU^A 25 14.46 10.41 7.24 14.88 11.81 5.70 14.67 11.11 6.47 2 0 12.53 -999 ? C1 UNL A 401 >LYS^A 26 18.72 9.29 11.02 21.40 10.12 15.01 20.06 9.71 13.02 2 0 9.39 -999 ? C4 UNL A 401 >GLU.A 27 23.41 11.62 11.28 21.97 12.15 12.81 22.69 11.88 12.04 2 0 11.75 -999 ? C4 UNL A 401 >VAL.A 28 25.23 7.72 10.32 26.88 6.95 9.11 26.06 7.34 9.72 3 0 13.97 -999 ? C4 UNL A 401 >SER^A 29 25.51 7.54 14.13 23.07 7.84 14.18 24.29 7.69 14.15 2 0 9.75 -999 ? C4 UNL A 401 >GLU^A 30 26.74 3.16 18.12 28.53 1.96 18.03 27.64 2.56 18.08 2 0 8.30 -999 ? C1 UNL B 403 >PHE^A 31 21.19 6.35 18.65 19.43 5.65 16.61 20.31 6.00 17.63 3 0 6.18 -999 ? C4 UNL A 401 >ASP^A 32 21.47 3.72 24.31 23.34 2.79 24.81 22.41 3.26 24.56 2 0 11.95 -999 ? C4 UNL A 401 >TRP^A 33 14.32 3.05 20.83 14.31 6.95 20.63 14.31 5.00 20.73 3 0 4.02 -999 ? C4 UNL A 401 >TYR^A 34 13.67 1.93 27.14 11.84 0.61 28.80 12.76 1.27 27.97 3 0 11.53 -999 ? C5 UNL A 401 >TYR.A 35 12.01 -0.17 21.40 13.57 0.19 19.15 12.79 0.01 20.27 3 0 -4.67 -999 ? C5 UNL A 401s >ASP.A 36 8.21 3.96 25.60 9.27 5.23 26.93 8.74 4.60 26.26 2 0 10.47 -999 ? C3 UNL A 401 >THR.A 37 6.05 0.83 23.46 5.31 2.67 22.49 5.68 1.75 22.97 2 0 9.45 -999 ? C3 UNL A 401 >ASN.A 38 4.84 -2.92 20.58 4.54 -4.40 22.07 4.69 -3.66 21.33 2 0 12.63 -999 ? C5 UNL A 401 >GLU^A 39 8.44 1.38 16.61 9.47 3.11 17.17 8.96 2.25 16.89 2 0 -3.47 -999 ? C1 UNL A 401s >THR^A 40 6.93 -1.68 13.89 5.50 -3.15 13.14 6.22 -2.42 13.52 2 0 9.60 -999 ? C1 UNL A 401 >CYH^A 41 9.24 0.00 11.33 10.52 1.09 13.49 9.88 0.55 12.41 2 0 -3.31 -999 ? C1 UNL A 401s >TYR^A 42 8.36 -0.77 5.24 9.03 -1.65 2.71 8.69 -1.21 3.98 3 0 12.38 -999 ? C1 UNL A 401 >ILE^A 43 14.05 -0.25 6.51 14.58 0.39 7.61 14.32 0.07 7.06 3 0 8.92 -999 ? C1 UNL A 401 >LEU^A 44 12.04 4.14 3.02 9.89 4.48 2.87 10.96 4.31 2.95 3 0 11.95 -999 ? C1 UNL A 401 >GLU^A 45 16.00 5.22 1.28 16.44 4.16 -0.54 16.22 4.69 0.37 2 0 16.02 -999 ? C1 UNL A 401 >GLY^A 46 19.52 2.54 5.03 19.21 1.87 4.75 19.36 2.20 4.89 1 0 12.43 -999 ? C1 UNL A 401 >LYS^A 47 21.31 -0.09 7.08 26.04 -4.12 5.85 23.67 -2.10 6.46 2 0 8.52 -999 ? C3 UNL B 403 >VAL^A 48 21.53 -0.44 10.83 20.15 0.82 11.94 20.84 0.19 11.39 3 0 9.19 -999 ? C4 UNL A 401 >GLU^A 49 25.56 -3.57 12.07 27.72 -3.40 12.12 26.64 -3.49 12.10 2 0 4.12 -999 ? C2 UNL B 403 >VAL^A 50 21.18 -3.35 16.37 19.08 -2.84 16.52 20.13 -3.09 16.45 3 0 8.60 -999 ? C3 UNL B 403 >THR^A 51 22.75 -4.97 19.50 24.89 -5.26 19.72 23.82 -5.11 19.61 2 0 5.59 -999 ? C1 UNL B 403 >THR^A 52 20.33 -5.68 22.33 19.26 -7.49 21.83 19.80 -6.58 22.08 2 0 11.31 -999 ? C3 UNL B 403 >GLU.A 53 20.78 -4.45 28.37 19.30 -4.08 29.81 20.04 -4.27 29.09 2 0 16.01 -999 ? C4 UNL A 401 >ASP.A 54 20.73 -10.04 26.60 19.19 -10.33 25.12 19.96 -10.19 25.86 2 0 14.06 -999 ? C1 UNL B 403 >GLY.A 55 24.17 -9.00 23.28 23.41 -9.13 23.06 23.79 -9.06 23.17 1 0 9.29 -999 ? C1 UNL B 403 >LYS.A 56 21.95 -10.23 20.42 17.30 -13.75 22.92 19.63 -11.99 21.67 2 0 14.93 -999 ? C3 UNL B 403 >LYS^A 57 22.86 -8.80 17.03 27.37 -6.19 18.31 25.12 -7.50 17.67 2 0 -2.90 -999 ? C1 UNL B 403s >TYR^A 58 18.72 -8.54 15.53 17.72 -10.22 17.53 18.22 -9.38 16.53 3 0 9.56 -999 ? C3 UNL B 403 >VAL^A 59 21.05 -6.06 10.83 22.73 -6.02 9.43 21.89 -6.04 10.13 3 0 6.44 -999 ? C3 UNL B 403 >ILE^A 60 17.07 -3.62 10.26 16.60 -3.23 11.63 16.84 -3.42 10.95 3 0 9.04 -999 ? C5 UNL A 401 >GLU^A 61 19.09 -4.75 4.70 20.89 -5.78 4.27 19.99 -5.27 4.48 2 0 11.38 -999 ? C3 UNL B 403 >LYS.A 62 16.00 -1.41 3.06 15.91 0.99 -2.80 15.96 -0.21 0.13 2 0 18.28 -999 ? C1 UNL A 401 >GLY.A 63 12.81 -3.39 2.53 13.11 -3.32 3.26 12.96 -3.36 2.90 1 0 14.25 -999 ? C1 UNL A 401 >ASP.A 64 13.84 -5.01 6.97 15.42 -6.33 6.37 14.63 -5.67 6.67 2 0 13.61 -999 ? C1 UNL A 401 >LEU^A 65 8.34 -5.53 7.86 6.35 -4.88 8.44 7.35 -5.21 8.15 3 0 12.09 -999 ? C1 UNL A 401 >VAL^A 66 10.94 -4.91 11.81 13.02 -4.45 12.02 11.98 -4.68 11.91 3 0 8.87 -999 ? C5 UNL A 401 >THR^A 67 9.10 -5.23 15.14 7.04 -5.93 15.22 8.07 -5.58 15.18 2 0 10.82 -999 ? C5 UNL A 401 >PHE^A 68 12.37 -2.50 17.42 14.24 -2.07 15.41 13.31 -2.28 16.41 3 0 5.05 -999 ? C5 UNL A 401 >PRO.A 69 10.84 -6.71 21.97 9.47 -5.14 21.12 10.15 -5.93 21.54 3 0 10.52 -999 ? C5 UNL A 401 >LYS.A 70 8.11 -3.00 24.58 3.79 -0.13 27.83 5.95 -1.57 26.21 2 0 15.03 -999 ? C3 UNL A 401 >GLY.A 71 10.89 -2.94 27.17 11.11 -2.95 26.40 11.00 -2.94 26.78 1 0 12.31 -999 ? C5 UNL A 401 >LEU.A 72 13.72 -4.13 23.34 15.27 -4.92 22.01 14.49 -4.52 22.68 3 0 9.59 -999 ? C5 UNL A 401 >ARG^A 73 18.61 0.04 28.47 16.31 -0.64 30.50 17.46 -0.30 29.49 2 0 14.54 -999 ? C4 UNL A 401 >CYH^A 74 19.45 -1.77 22.59 17.64 -1.20 20.53 18.54 -1.49 21.56 2 0 7.07 -999 ? C5 UNL A 401 >ARG^A 75 25.60 1.32 21.59 26.40 4.29 21.96 26.00 2.80 21.78 2 0 12.26 -999 ? C1 UNL B 403 >TRP^A 76 18.47 1.01 17.56 16.52 1.88 14.30 17.50 1.45 15.93 3 0 -4.04 -999 ? C4 UNL A 401s >LYS^A 77 24.58 1.70 14.82 30.70 0.37 13.91 27.64 1.03 14.36 2 0 6.94 -999 ? C1 UNL B 403 >VAL^A 78 23.36 3.45 11.72 21.82 4.98 11.46 22.59 4.22 11.59 3 0 9.64 -999 ? C4 UNL A 401 >LEU^A 79 26.06 0.97 8.66 27.14 -0.41 9.94 26.60 0.28 9.30 3 0 8.77 -999 ? C3 UNL B 403 >GLU^A 80 24.78 2.21 4.39 24.30 0.75 2.98 24.54 1.48 3.68 2 0 13.68 -999 ? C3 UNL B 403 >PRO^A 81 23.00 8.15 5.39 22.04 6.42 6.35 22.52 7.28 5.87 3 0 13.84 -999 ? C2 UNL A 401 >VAL^A 82 18.07 5.47 7.55 17.60 4.26 9.37 17.83 4.86 8.46 3 0 8.61 -999 ? C2 UNL A 401 >ARG^A 83 12.84 8.53 3.64 14.87 10.01 1.89 13.85 9.27 2.76 2 0 14.67 -999 ? C1 UNL A 401 >LYS^A 84 11.62 4.52 7.79 12.64 2.84 13.70 12.13 3.68 10.75 2 0 -1.60 -999 ? C1 UNL A 401s >HIS^A 85 6.55 4.82 6.22 6.06 6.19 4.69 6.31 5.51 5.45 3 0 11.10 -999 ? C1 UNL A 401 >TYR^A 86 7.94 5.51 13.48 7.47 8.15 14.30 7.71 6.83 13.89 3 0 5.34 -999 ? C1 UNL A 401 >ASN^A 87 3.04 1.69 13.34 1.04 1.64 14.08 2.04 1.66 13.71 2 0 11.15 -999 ? C1 UNL A 401 >LEU^A 88 4.09 3.92 18.73 5.93 5.02 18.86 5.01 4.47 18.80 3 0 7.66 -999 ? C3 UNL A 401 >PHE.A 89 1.89 -1.94 18.06 3.45 -4.22 17.70 2.67 -3.08 17.88 3 0 11.93 -999 ? C1 UNL A 401 >GLU.B 2 39.44 -30.10 4.86 39.06 -32.19 4.77 39.25 -31.14 4.81 2 0 16.84 -999 ? C5 UNL B 402 >VAL.B 3 36.48 -26.56 5.47 35.89 -24.91 4.10 36.19 -25.74 4.79 3 0 10.03 -999 ? C5 UNL B 402 >LYS^B 4 34.23 -28.30 8.06 33.64 -29.17 14.10 33.93 -28.74 11.08 2 0 15.52 -999 ? C5 UNL B 402 >ILE^B 5 30.21 -27.93 5.71 30.04 -27.30 4.49 30.12 -27.61 5.10 3 0 12.84 -999 ? C5 UNL B 402 >GLU^B 6 27.76 -28.75 11.70 28.09 -29.60 13.62 27.93 -29.17 12.66 2 0 16.77 -999 ? C1 UNL B 402 >LYS.B 7 23.84 -28.74 9.48 25.01 -28.84 4.15 24.42 -28.79 6.81 2 0 16.63 -999 ? C5 UNL B 402 >PRO.B 8 23.69 -25.79 12.70 23.64 -28.03 12.48 23.66 -26.91 12.59 3 0 16.23 -999 ? C1 UNL B 402 >THR~B 9 20.75 -29.28 15.36 21.47 -30.85 16.75 21.11 -30.07 16.06 2 0 21.90 -999 ? C1 UNL B 402 >PRO~B 10 16.79 -27.61 15.84 18.85 -27.12 16.46 17.82 -27.37 16.15 3 0 21.66 -999 ? C1 UNL B 402 >GLU~B 11 20.21 -28.28 22.52 19.00 -26.85 23.51 19.61 -27.57 23.01 2 0 23.33 -999 ? C3 UNL B 403 >LYS~B 12 23.62 -26.98 19.10 29.01 -29.01 16.46 26.32 -27.99 17.78 2 0 17.26 -999 ? C1 UNL B 402 >LEU~B 13 21.84 -23.29 16.47 22.17 -22.57 14.55 22.01 -22.93 15.51 3 0 15.98 -999 ? C1 UNL B 402 >LYS~B 14 20.95 -22.45 20.44 16.23 -23.48 21.25 18.59 -22.97 20.85 2 0 20.91 -999 ? C3 UNL B 403 >GLU~B 15 22.81 -25.43 23.83 23.12 -27.19 24.90 22.97 -26.31 24.37 2 0 23.18 -999 ? C3 UNL B 403 >LEU~B 16 26.72 -21.98 19.16 28.13 -23.42 18.30 27.42 -22.70 18.73 3 0 14.84 -999 ? C1 UNL B 402 >SER~B 17 24.41 -18.37 20.98 23.88 -18.30 23.38 24.14 -18.33 22.18 2 0 15.01 -999 ? C3 UNL B 403 >VAL~B 18 25.29 -17.49 17.44 24.78 -19.11 16.01 25.04 -18.30 16.73 3 0 11.59 -999 ? C3 UNL B 403 >GLU~B 19 20.95 -14.30 19.25 21.33 -15.84 20.64 21.14 -15.07 19.95 2 0 12.43 -999 ? C3 UNL B 403 >LYS~B 20 25.25 -12.89 19.76 23.11 -13.77 25.64 24.18 -13.33 22.70 2 0 13.75 -999 ? C1 UNL B 403 >TRP~B 21 28.89 -15.77 18.44 29.40 -18.96 16.22 29.14 -17.37 17.33 3 0 10.88 -999 ? C1 UNL B 402 >PRO.B 22 31.00 -10.77 15.16 28.81 -10.80 15.32 29.90 -10.79 15.24 3 0 -4.22 -999 ? C2 UNL B 403s >ILE^B 23 25.71 -9.73 11.27 24.36 -9.81 11.21 25.03 -9.77 11.24 3 0 -4.04 -999 ? C3 UNL B 403s >TRP^B 24 32.12 -9.51 6.63 31.72 -12.01 3.66 31.92 -10.76 5.15 3 0 4.48 -999 ? C3 UNL B 402 >GLU^B 25 25.05 -8.81 5.44 23.53 -7.35 5.36 24.29 -8.08 5.40 2 0 9.06 -999 ? C3 UNL B 403 >LYS^B 26 28.62 -9.70 1.02 32.55 -8.49 -1.99 30.59 -9.10 -0.49 2 0 8.70 -999 ? C4 UNL B 402 >GLU.B 27 28.58 -7.50 -3.66 29.95 -6.78 -2.19 29.26 -7.14 -2.93 2 0 10.98 -999 ? C4 UNL B 402 >VAL.B 28 27.80 -11.49 -5.44 26.65 -12.50 -7.00 27.22 -12.00 -6.22 3 0 13.23 -999 ? C4 UNL B 402 >SER^B 29 31.56 -11.30 -5.88 31.58 -10.86 -3.48 31.57 -11.08 -4.68 2 0 9.02 -999 ? C4 UNL B 402 >GLU^B 30 35.90 -15.11 -7.24 35.95 -16.24 -9.04 35.93 -15.67 -8.14 2 0 13.39 -999 ? C4 UNL B 402 >PHE^B 31 36.37 -11.91 -1.69 34.63 -12.77 0.27 35.50 -12.34 -0.71 3 0 5.16 -999 ? C4 UNL B 402 >ASP^B 32 42.26 -13.96 -2.33 42.69 -14.73 -4.26 42.47 -14.35 -3.29 2 0 11.28 -999 ? C4 UNL B 402 >TRP^B 33 39.22 -15.12 4.97 38.71 -11.22 5.12 38.96 -13.17 5.04 3 0 3.98 -999 ? C4 UNL B 402 >TYR^B 34 45.65 -15.68 5.41 47.41 -16.95 7.16 46.53 -16.31 6.29 3 0 11.35 -999 ? C5 UNL B 402 >TYR.B 35 40.17 -18.19 7.37 37.83 -18.04 5.91 39.00 -18.11 6.64 3 0 -4.44 -999 ? C5 UNL B 402s >ASP.B 36 45.35 -14.00 10.45 43.97 -12.40 10.96 44.66 -13.20 10.70 2 0 9.56 -999 ? C3 UNL B 402 >THR.B 37 42.60 -17.20 13.16 41.55 -15.48 13.97 42.08 -16.34 13.57 2 0 9.46 -999 ? C3 UNL B 402 >ASN.B 38 39.97 -21.25 14.31 41.72 -22.39 14.59 40.85 -21.82 14.45 2 0 12.44 -999 ? C5 UNL B 402 >GLU^B 39 35.52 -17.01 11.27 35.96 -15.28 10.11 35.74 -16.15 10.69 2 0 -3.59 -999 ? C3 UNL B 402s >THR^B 40 33.17 -20.45 12.75 32.56 -21.98 14.16 32.87 -21.21 13.45 2 0 9.72 -999 ? C1 UNL B 402 >CYH^B 41 30.36 -18.98 10.54 32.38 -17.67 9.22 31.37 -18.32 9.88 2 0 -3.39 -999 ? C1 UNL B 402s >TYR^B 42 24.41 -20.25 11.65 21.95 -21.37 11.09 23.18 -20.81 11.37 3 0 12.33 -999 ? C1 UNL B 402 >ILE^B 43 25.47 -19.59 5.97 26.52 -18.86 5.31 26.00 -19.23 5.64 3 0 8.73 -999 ? C1 UNL B 402 >LEU^B 44 21.72 -15.59 8.16 21.63 -15.26 10.26 21.68 -15.43 9.21 3 0 10.74 -999 ? C3 UNL B 403 >GLU^B 45 19.78 -14.53 4.56 17.91 -15.54 4.33 18.85 -15.04 4.45 2 0 15.48 -999 ? C3 UNL B 403 >GLY^B 46 23.12 -17.05 0.51 23.04 -17.71 0.95 23.08 -17.38 0.73 1 0 12.59 -999 ? C1 UNL B 402 >LYS^B 47 25.56 -19.40 -1.12 23.17 -23.23 -5.24 24.36 -21.32 -3.18 2 0 17.80 -999 ? C4 UNL B 402 >VAL^B 48 29.27 -19.46 -1.65 30.41 -18.04 -0.36 29.84 -18.75 -1.01 3 0 8.78 -999 ? C4 UNL B 402 >GLU^B 49 32.76 -23.26 -5.15 32.67 -24.01 -7.13 32.71 -23.64 -6.14 2 0 15.25 -999 ? C4 UNL B 402 >VAL^B 50 35.11 -21.77 -1.51 35.33 -21.31 0.61 35.22 -21.54 -0.45 3 0 8.78 -999 ? C4 UNL B 402 >THR^B 51 38.22 -23.10 -3.33 38.42 -23.27 -5.50 38.32 -23.18 -4.42 2 0 13.72 -999 ? C4 UNL B 402 >THR^B 52 41.24 -23.58 -1.13 40.98 -25.43 -0.08 41.11 -24.51 -0.60 2 0 12.85 -999 ? C5 UNL B 402 >GLU.B 53 47.20 -22.03 -1.81 48.50 -21.29 -0.33 47.85 -21.66 -1.07 2 0 15.79 -999 ? C4 UNL B 402 >ASP.B 54 45.92 -27.48 -1.61 44.42 -28.05 -0.20 45.17 -27.77 -0.91 2 0 16.59 -999 ? C5 UNL B 402 >GLY.B 55 42.35 -26.86 -4.97 42.15 -27.00 -4.20 42.25 -26.93 -4.58 1 0 17.26 -999 ? C5 UNL B 402 >LYS.B 56 39.63 -28.30 -2.72 42.80 -31.47 1.68 41.22 -29.89 -0.52 2 0 17.96 -999 ? C5 UNL B 402 >LYS^B 57 36.14 -27.02 -3.54 37.23 -24.31 -7.94 36.68 -25.67 -5.74 2 0 15.98 -999 ? C4 UNL B 402 >TYR^B 58 34.78 -27.26 0.69 36.95 -28.79 1.52 35.86 -28.03 1.11 3 0 13.22 -999 ? C5 UNL B 402 >VAL^B 59 29.69 -25.09 -1.35 28.25 -24.92 -2.99 28.97 -25.00 -2.17 3 0 13.90 -999 ? C5 UNL B 402 >ILE^B 60 29.30 -22.88 2.79 30.63 -22.31 3.18 29.97 -22.60 2.98 3 0 9.12 -999 ? C5 UNL B 402 >GLU^B 61 23.63 -24.25 1.42 22.80 -25.40 -0.11 23.21 -24.83 0.66 2 0 16.75 -999 ? C1 UNL B 402 >LYS.B 62 22.03 -20.99 4.28 16.15 -18.64 4.56 19.09 -19.82 4.42 2 0 17.82 -999 ? C1 UNL B 402 >GLY.B 63 21.76 -23.19 7.43 22.50 -23.04 7.13 22.13 -23.11 7.28 1 0 14.24 -999 ? C1 UNL B 402 >ASP.B 64 26.30 -24.37 6.15 25.63 -25.67 4.59 25.97 -25.02 5.37 2 0 13.60 -999 ? C1 UNL B 402 >LEU^B 65 27.39 -24.67 11.68 27.99 -24.00 13.66 27.69 -24.33 12.67 3 0 12.14 -999 ? C1 UNL B 402 >VAL^B 66 31.15 -23.74 8.80 31.12 -23.27 6.69 31.14 -23.50 7.75 3 0 8.77 -999 ? C5 UNL B 402 >THR^B 67 34.55 -23.92 10.44 34.77 -24.67 12.47 34.66 -24.30 11.46 2 0 10.78 -999 ? C5 UNL B 402 >PHE^B 68 36.45 -20.98 7.16 34.33 -20.66 5.41 35.39 -20.82 6.29 3 0 4.95 -999 ? C5 UNL B 402 >PRO.B 69 41.40 -24.60 8.20 40.53 -23.29 9.80 40.97 -23.95 9.00 3 0 10.30 -999 ? C5 UNL B 402 >LYS.B 70 43.80 -20.75 10.99 47.96 -18.69 15.31 45.88 -19.72 13.15 2 0 15.91 -999 ? C5 UNL B 402 >GLY.B 71 46.25 -20.63 8.10 45.49 -20.64 7.92 45.87 -20.63 8.01 1 0 12.18 -999 ? C5 UNL B 402 >LEU.B 72 42.36 -21.93 5.50 41.11 -22.89 3.93 41.73 -22.41 4.72 3 0 9.38 -999 ? C5 UNL B 402 >ARG^B 73 47.82 -18.08 1.61 50.60 -19.28 2.35 49.21 -18.68 1.98 2 0 16.26 -999 ? C5 UNL B 402 >CYH^B 74 41.23 -19.66 -0.26 39.24 -19.19 1.64 40.24 -19.42 0.69 2 0 6.98 -999 ? C5 UNL B 402 >ARG^B 75 39.57 -16.80 -6.44 39.58 -13.78 -7.14 39.57 -15.29 -6.79 2 0 12.10 -999 ? C4 UNL B 402 >TRP^B 76 36.05 -17.39 1.03 32.83 -16.82 3.18 34.44 -17.11 2.11 3 0 -3.74 -999 ? C4 UNL B 402s >LYS^B 77 32.92 -17.01 -4.91 34.09 -21.05 -8.91 33.50 -19.03 -6.91 2 0 14.85 -999 ? C4 UNL B 402 >VAL^B 78 29.69 -15.55 -3.53 29.36 -14.03 -1.98 29.52 -14.79 -2.75 3 0 8.95 -999 ? C4 UNL B 402 >LEU^B 79 26.79 -18.53 -5.88 28.28 -19.87 -6.76 27.53 -19.20 -6.32 3 0 13.95 -999 ? C4 UNL B 402 >GLU^B 80 22.47 -17.57 -4.59 21.15 -19.14 -4.05 21.81 -18.35 -4.32 2 0 17.03 -999 ? C4 UNL B 402 >PRO^B 81 22.99 -11.47 -3.00 24.11 -13.10 -2.03 23.55 -12.29 -2.51 3 0 13.53 -999 ? C4 UNL B 402 >VAL^B 82 25.52 -13.96 1.84 27.54 -14.81 2.27 26.53 -14.39 2.06 3 0 8.75 -999 ? C1 UNL B 402 >ARG^B 83 22.00 -10.95 7.42 20.02 -9.20 5.71 21.01 -10.08 6.56 2 0 10.84 -999 ? C3 UNL B 403 >LYS^B 84 26.39 -14.76 8.35 32.40 -15.98 7.05 29.40 -15.37 7.70 2 0 -1.54 -999 ? C1 UNL B 402s >HIS^B 85 25.06 -14.51 13.52 23.43 -13.33 14.12 24.24 -13.92 13.82 3 0 7.21 -999 ? C3 UNL B 403 >TYR^B 86 32.08 -13.26 11.76 32.62 -10.56 12.09 32.35 -11.91 11.92 3 0 5.01 -999 ? C3 UNL B 402 >ASN^B 87 32.51 -17.12 16.58 33.38 -17.14 18.53 32.94 -17.13 17.55 2 0 11.18 -999 ? C1 UNL B 402 >LEU^B 88 37.63 -14.37 15.36 37.74 -13.34 13.41 37.69 -13.86 14.39 3 0 7.26 -999 ? C3 UNL B 402 >PHE.B 89 37.55 -20.35 17.55 37.35 -22.62 15.92 37.45 -21.48 16.73 3 0 12.04 -999 ? C1 UNL B 402