REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 06-JAN-10 3LAG COMPND UNCHARACTERIZED PROTEIN RPA4178; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: RHODOPSEUDOMONAS PALUSTRIS; SOURCE 3 ORGANISM_TAXID: 258594; SOURCE 4 STRAIN: CGA009; SOURCE 5 GENE: PA4178; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 511693; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: P15TV LIC AUTHOR K.TAN,E.EVDOKIMOVA,M.KUDRITSKA,A.SAVCHENKO,A.EDWARDS, AUTHOR 2 A.JOACHIMIAK,MIDWEST CENTER FOR STRUCTURAL GENOMICS (MCSG) HET MSE A 1 13 HET MSE A 36 8 HET MSE A 43 8 HET MSE A 48 13 HET MSE B 1 13 HET MSE B 36 8 HET MSE B 43 8 HET MSE B 48 8 HET NI A 98 1 HET CA A 99 1 HET FMT A 100 3 HET NI B 98 1 HET FMT B 99 3 HET FMT B 100 3 SITE 1 AC1 5 HIS A 32 HIS A 34 HIS A 76 FMT A 100 SITE 1 AC2 7 ASP A 14 GLU A 15 ASP A 45 HOH A 205 SITE 1 AC3 10 HIS A 32 HIS A 34 TYR A 38 HIS A 76 SITE 1 AC4 5 HIS B 32 HIS B 34 HIS B 76 FMT B 99 SITE 1 AC5 10 HIS B 32 HIS B 34 TYR B 38 HIS B 76 SITE 1 AC6 10 ASN A 13 ASP A 14 GLU A 15 HOH A 334 >GLY.A 0 28.90 3.20 12.17 28.22 3.15 12.66 28.56 3.17 12.42 1 0 20.68 -999 ? O1 FMT A 100 >MET?A 1 29.19 5.78 14.94 32.49 5.13 17.60 30.84 5.45 16.27 2 0 22.97 -999 ? O1 FMT A 100 >THR.A 2 28.13 8.86 13.02 29.11 9.99 11.47 28.62 9.42 12.24 2 0 14.75 -999 ? O1 FMT A 100 >VAL^A 3 24.63 10.06 14.01 23.77 10.47 15.97 24.20 10.26 14.99 3 0 15.34 -999 ? O1 FMT A 100 >ALA^A 4 22.37 10.91 11.05 21.55 9.85 10.32 21.96 10.38 10.69 2 0 13.06 -999 ? O1 FMT A 100 >ALA.A 5 20.68 14.23 10.38 21.13 15.29 9.39 20.91 14.76 9.89 2 0 8.04 -999 ? O1 FMT A 100 >LYS^A 6 16.91 13.83 10.21 16.27 12.84 15.67 16.59 13.34 12.94 2 0 15.54 -999 ? O1 FMT A 100 >SER^A 7 14.84 15.21 7.35 15.61 13.89 5.47 15.23 14.55 6.41 2 0 10.64 -999 ? O1 FMT A 100 >GLU^A 8 8.71 15.77 7.47 7.41 17.05 8.58 8.06 16.41 8.02 2 0 16.51 -999 ? C FMT A 100 >ILE^A 9 10.13 16.23 1.89 10.68 16.07 0.60 10.41 16.15 1.25 3 0 13.94 -999 ? C FMT A 100 >GLN^A 10 7.68 20.12 6.37 7.54 21.75 7.77 7.61 20.94 7.07 2 0 13.94 -999 ? O1 FMT B 100 >ILE^A 11 6.11 22.06 0.50 5.34 23.29 0.54 5.72 22.67 0.52 3 0 7.25 -999 ? O1 FMT B 100 >ASP^A 12 8.07 17.95 -2.84 9.52 17.54 -4.32 8.80 17.75 -3.58 2 0 11.40 -999 ? O2 FMT B 100 >ASN.A 13 4.34 22.06 -5.08 5.05 23.95 -4.34 4.69 23.00 -4.71 2 0 -3.77 -999 ? O2 FMT B 100s >ASP.A 14 5.16 23.35 -9.91 3.84 24.86 -9.28 4.50 24.11 -9.60 2 0 3.05 -999 ? CA CA A 99s >GLU.A 15 5.88 27.42 -7.28 6.52 28.16 -9.15 6.20 27.79 -8.21 2 0 3.46 -999 ? CA CA A 99s >VAL^A 16 9.80 24.55 -4.00 8.86 26.00 -2.65 9.33 25.27 -3.32 3 0 7.04 -999 ? O2 FMT B 100 >ARG^A 17 13.09 18.33 -2.35 12.41 15.64 -3.59 12.75 16.98 -2.97 2 0 13.89 -999 ? NI NI A 98 >VAL^A 18 10.80 22.40 1.65 9.53 23.96 2.52 10.17 23.18 2.08 3 0 10.88 -999 ? O1 FMT B 100 >THR^A 19 12.72 20.11 3.97 14.06 18.61 3.14 13.39 19.36 3.56 2 0 9.29 -999 ? C FMT A 100 >GLU^A 20 11.89 20.16 10.14 10.37 19.37 11.36 11.13 19.76 10.75 2 0 14.26 -999 ? C FMT A 100 >TRP^A 21 17.17 20.36 5.83 18.73 16.83 5.12 17.95 18.59 5.47 3 0 5.87 -999 ? O1 FMT A 100 >ARG^A 22 13.38 17.45 14.03 11.74 19.31 15.82 12.56 18.38 14.92 2 0 15.98 -999 ? C FMT A 100 >LEU^A 23 21.56 18.44 13.06 21.94 18.82 10.96 21.75 18.63 12.01 3 0 7.99 -999 ? O1 FMT A 100 >PRO.A 24 19.76 14.05 16.10 20.67 16.08 16.36 20.21 15.06 16.23 3 0 13.54 -999 ? O1 FMT A 100 >PRO.A 25 22.66 17.43 20.78 23.32 16.72 18.76 22.99 17.08 19.77 3 0 15.76 -999 ? O1 FMT A 100 >GLY.A 26 26.90 14.97 17.29 26.31 15.24 16.82 26.61 15.11 17.05 1 0 14.77 -999 ? O1 FMT A 100 >SER^A 27 25.09 14.39 14.00 23.11 15.79 13.83 24.10 15.09 13.91 2 0 10.82 -999 ? O1 FMT A 100 >ALA^A 28 26.15 15.19 10.44 27.57 14.69 10.19 26.86 14.94 10.32 2 0 9.94 -999 ? O1 FMT A 100 >THR.A 29 24.46 15.52 7.09 24.35 17.63 6.55 24.41 16.57 6.82 2 0 4.56 -999 ? O1 FMT A 100 >GLY.A 30 27.53 14.10 5.42 27.17 14.88 5.37 27.35 14.49 5.40 1 0 8.77 -999 ? O1 FMT A 100 >HIS.A 31 31.57 16.44 2.56 33.07 17.65 3.38 32.32 17.05 2.97 3 0 10.13 -999 ? NI NI A 98 >HIS^A 32 24.75 17.86 1.38 24.39 19.34 2.80 24.57 18.60 2.09 3 0 3.33 -999 ? NI NI A 98s >THR^A 33 26.05 19.05 -3.17 27.25 18.80 -4.94 26.65 18.93 -4.05 2 0 8.95 -999 ? NI NI A 98 >HIS.A 34 22.88 22.65 -1.50 22.25 22.27 0.46 22.57 22.46 -0.52 3 0 3.28 -999 ? NI NI A 98s >GLY.A 35 21.56 21.36 -7.07 21.25 21.87 -6.52 21.41 21.61 -6.80 1 0 9.81 -999 ? NI NI A 98 >MET?A 36 19.23 24.30 -6.50 15.40 22.42 -6.71 17.32 23.36 -6.61 2 0 12.22 -999 ? NI NI A 98 >ASP.A 37 18.81 29.08 -5.75 20.06 29.83 -7.29 19.44 29.46 -6.52 2 0 12.64 -999 ? O2 FMT A 100 >TYR^A 38 19.68 26.25 -0.37 22.25 25.95 0.69 20.97 26.10 0.16 3 0 -4.43 -999 ? O2 FMT A 100s >VAL^A 39 16.70 29.64 1.43 15.24 31.28 1.41 15.97 30.46 1.42 3 0 9.79 -999 ? O2 FMT A 100 >VAL^A 40 17.43 28.58 4.99 19.26 27.65 5.73 18.34 28.12 5.36 3 0 6.61 -999 ? O2 FMT A 100 >VAL^A 41 15.02 29.46 7.81 12.96 30.15 7.49 13.99 29.81 7.65 3 0 11.48 -999 ? O2 FMT A 100 >PRO^A 42 18.22 30.14 10.64 16.32 28.93 10.59 17.27 29.53 10.61 3 0 10.64 -999 ? C FMT A 100 >MET?A 43 13.84 27.36 13.73 11.33 27.56 11.51 12.58 27.46 12.62 2 0 14.05 -999 ? C FMT A 100 >ALA.A 44 16.23 27.25 16.71 16.49 25.82 17.18 16.36 26.53 16.95 2 0 14.47 -999 ? C FMT A 100 >ASP.A 45 19.27 30.19 19.07 17.74 31.65 19.14 18.50 30.92 19.11 2 0 -17.94 -999 ? C FMT A 100s >GLY^A 46 22.44 27.43 17.42 22.54 28.08 16.98 22.49 27.75 17.20 1 0 13.93 -999 ? C FMT A 100 >GLU^A 47 28.34 27.33 16.52 29.67 27.76 18.09 29.01 27.54 17.30 2 0 16.25 -999 ? O1 FMT A 100 >MET?A 48 26.47 24.70 12.98 25.02 25.48 9.05 25.75 25.09 11.02 2 0 6.12 -999 ? C FMT A 100 >THR^A 49 29.83 23.35 11.88 31.35 22.35 13.07 30.59 22.85 12.48 2 0 11.91 -999 ? O1 FMT A 100 >ILE^A 50 30.10 24.83 7.38 29.19 25.61 6.53 29.65 25.22 6.96 3 0 7.97 -999 ? O1 FMT A 100 >VAL^A 51 33.21 21.33 6.80 33.96 19.56 7.83 33.58 20.45 7.31 3 0 11.00 -999 ? O1 FMT A 100 >ALA.A 52 34.49 22.26 3.35 35.38 23.47 3.08 34.93 22.87 3.21 2 0 12.22 -999 ? NI NI A 98 >PRO.A 53 34.22 20.86 -0.79 35.32 20.29 1.09 34.77 20.57 0.15 3 0 11.77 -999 ? NI NI A 98 >ASP.A 54 40.05 21.57 1.42 39.60 23.27 2.57 39.83 22.42 2.00 2 0 16.38 -999 ? NI NI A 98 >GLY.A 55 38.54 19.53 5.49 38.51 20.28 5.26 38.52 19.91 5.38 1 0 15.65 -999 ? NI NI A 98 >THR.A 56 38.77 23.11 6.77 39.57 24.43 5.25 39.17 23.77 6.01 2 0 16.72 -999 ? NI NI A 98 >ARG^A 57 35.88 20.87 11.37 35.10 17.99 12.04 35.49 19.43 11.70 2 0 14.64 -999 ? O1 FMT A 100 >SER^A 58 33.87 27.01 10.06 34.69 28.36 8.23 34.28 27.69 9.15 2 0 14.04 -999 ? O1 FMT A 100 >LEU^A 59 31.48 27.98 14.11 32.35 26.54 15.51 31.91 27.26 14.81 3 0 14.69 -999 ? O1 FMT A 100 >ALA^A 60 28.01 29.54 11.62 27.46 29.25 10.24 27.74 29.39 10.93 2 0 10.25 -999 ? C FMT A 100 >GLN^A 61 27.06 32.45 15.45 27.56 30.85 16.77 27.31 31.65 16.11 2 0 15.79 -999 ? C FMT A 100 >LEU^A 62 21.30 28.88 13.27 21.80 27.53 11.66 21.55 28.21 12.47 3 0 9.90 -999 ? C FMT A 100 >LYS.A 63 19.25 32.70 14.80 18.05 34.99 19.54 18.65 33.85 17.17 2 0 20.07 -999 ? C FMT A 100 >THR.A 64 15.60 31.65 14.91 14.34 30.71 16.42 14.97 31.18 15.67 2 0 16.61 -999 ? C FMT A 100 >GLY.A 65 13.66 33.39 12.12 14.44 33.38 12.09 14.05 33.38 12.10 1 0 15.89 -999 ? C FMT A 100 >ARG.A 66 18.24 37.40 9.75 17.35 38.30 6.97 17.80 37.85 8.36 2 0 16.22 -999 ? O2 FMT A 100 >SER.A 67 16.70 33.59 6.91 15.31 34.76 5.27 16.01 34.18 6.09 2 0 13.60 -999 ? O2 FMT A 100 >TYR^A 68 21.27 32.01 5.55 22.00 29.47 6.49 21.64 30.74 6.02 3 0 7.93 -999 ? O2 FMT A 100 >ALA^A 69 19.95 32.60 0.74 19.41 33.59 -0.26 19.68 33.10 0.24 2 0 11.26 -999 ? O2 FMT A 100 >ARG^A 70 24.47 30.02 1.20 24.96 32.21 3.27 24.71 31.12 2.23 2 0 9.24 -999 ? O2 FMT A 100 >LYS.A 71 23.08 29.35 -4.66 22.26 33.36 -8.44 22.67 31.35 -6.55 2 0 15.44 -999 ? O2 FMT A 100 >ALA.A 72 23.17 26.03 -6.45 22.51 25.75 -7.78 22.84 25.89 -7.12 2 0 11.17 -999 ? NI NI A 98 >GLY.A 73 26.67 24.56 -6.32 26.31 24.63 -5.60 26.49 24.59 -5.96 1 0 9.95 -999 ? NI NI A 98 >VAL.A 74 27.29 24.75 -2.58 26.50 25.85 -0.85 26.90 25.30 -1.71 3 0 6.68 -999 ? NI NI A 98 >GLN^A 75 29.76 20.86 -3.79 31.23 20.18 -5.17 30.49 20.52 -4.48 2 0 11.18 -999 ? NI NI A 98 >HIS^A 76 27.58 22.52 2.92 25.53 22.98 2.95 26.55 22.75 2.93 3 0 3.45 -999 ? NI NI A 98s >ASP^A 77 30.22 17.74 5.72 29.52 16.28 7.09 29.87 17.01 6.40 2 0 8.75 -999 ? O1 FMT A 100 >VAL^A 78 26.98 20.27 7.98 25.43 21.76 7.70 26.20 21.01 7.84 3 0 -4.57 -999 ? O1 FMT A 100s >ARG.A 79 31.09 17.20 10.85 33.55 15.75 9.76 32.32 16.48 10.31 2 0 13.10 -999 ? O1 FMT A 100 >ASN.A 80 24.86 19.18 15.28 24.13 20.22 16.99 24.50 19.70 16.13 2 0 12.45 -999 ? O1 FMT A 100 >GLU.A 81 31.00 19.60 15.49 31.02 17.49 15.46 31.01 18.55 15.47 2 0 14.07 -999 ? O1 FMT A 100 >SER.A 82 27.07 21.71 19.79 24.82 22.42 19.11 25.95 22.06 19.45 2 0 14.60 -999 ? O1 FMT A 100 >THR.A 83 25.00 20.51 22.75 25.69 21.64 24.44 25.35 21.07 23.59 2 0 19.96 -999 ? O1 FMT A 100 >ALA.A 84 21.69 21.67 21.25 21.45 23.17 21.28 21.57 22.42 21.26 2 0 16.77 -999 ? O1 FMT A 100 >GLU.A 85 17.48 19.08 17.39 15.46 18.43 17.65 16.47 18.75 17.52 2 0 15.32 -999 ? O1 FMT A 100 >ILE^A 86 21.14 22.25 14.46 22.28 22.86 13.85 21.71 22.56 14.15 3 0 9.63 -999 ? O1 FMT A 100 >VAL^A 87 16.61 22.82 13.44 14.83 22.13 14.49 15.72 22.48 13.97 3 0 11.69 -999 ? C FMT A 100 >PHE^A 88 18.30 24.23 9.03 20.12 22.40 7.91 19.21 23.31 8.47 3 0 5.24 -999 ? C FMT A 100 >LEU^A 89 12.51 25.33 6.99 10.67 24.59 7.80 11.59 24.96 7.39 3 0 11.44 -999 ? C FMT A 100 >GLU^A 90 17.70 23.94 2.58 19.49 22.95 2.98 18.59 23.44 2.78 2 0 -2.97 -999 ? O2 FMT A 100s >ILE^A 91 12.67 27.07 1.12 11.59 27.77 1.52 12.13 27.42 1.32 3 0 11.24 -999 ? O2 FMT A 100 >GLU^A 92 16.44 22.76 -1.85 16.93 20.79 -2.34 16.69 21.77 -2.09 2 0 8.09 -999 ? NI NI A 98 >LEU^A 93 14.55 28.26 -5.50 14.37 29.74 -3.88 14.46 29.00 -4.69 3 0 11.86 -999 ? O2 FMT B 100 >LYS.A 94 12.79 24.89 -8.46 9.51 19.71 -6.80 11.15 22.30 -7.63 2 0 9.69 -999 ? O2 FMT B 100 >ALA.A 95 12.57 25.93 -12.09 13.69 25.82 -13.11 13.13 25.87 -12.60 2 0 11.08 -999 ? CA CA A 99 >GLY.B 0 -6.94 54.93 12.89 -6.25 54.90 13.39 -6.60 54.92 13.14 1 0 20.10 -999 ? O2 FMT B 99 >MET?B 1 -7.53 52.36 15.59 -11.01 53.17 17.84 -9.27 52.76 16.71 2 0 22.76 -999 ? O2 FMT B 99 >THR.B 2 -6.16 49.38 13.71 -7.35 49.08 11.98 -6.76 49.23 12.84 2 0 15.04 -999 ? O2 FMT B 99 >VAL^B 3 -2.45 48.82 14.18 -1.30 48.34 15.98 -1.87 48.58 15.08 3 0 15.29 -999 ? O2 FMT B 99 >ALA^B 4 -0.33 48.36 11.06 0.57 49.40 10.41 0.12 48.88 10.74 2 0 13.30 -999 ? O2 FMT B 99 >ALA.B 5 1.21 44.95 10.45 0.76 43.93 9.43 0.98 44.44 9.94 2 0 8.26 -999 ? O2 FMT B 99 >LYS^B 6 5.01 45.09 10.39 6.09 46.11 16.53 5.55 45.60 13.46 2 0 16.46 -999 ? O2 FMT B 99 >SER^B 7 7.07 43.60 7.56 6.40 44.82 5.58 6.74 44.21 6.57 2 0 10.48 -999 ? O2 FMT B 99 >GLU^B 8 13.16 43.03 7.81 14.41 41.67 8.87 13.78 42.35 8.34 2 0 16.40 -999 ? C FMT B 99 >ILE^B 9 12.05 42.67 2.22 11.49 42.91 0.93 11.77 42.79 1.58 3 0 13.90 -999 ? C FMT B 99 >GLN^B 10 14.10 38.64 6.78 14.08 36.99 8.10 14.09 37.81 7.44 2 0 15.09 -999 ? C FMT B 99 >ILE^B 11 15.92 36.74 1.05 16.53 35.48 1.03 16.23 36.11 1.04 3 0 14.37 -999 ? O2 FMT A 100 >ASP^B 12 14.38 40.98 -2.23 13.02 41.37 -3.80 13.70 41.17 -3.02 2 0 16.00 -999 ? NI NI B 98 >ASN.B 13 17.66 37.34 -5.20 17.08 35.38 -4.61 17.37 36.36 -4.90 2 0 15.36 -999 ? O2 FMT A 100 >ASP.B 14 16.57 36.94 -10.21 18.10 35.56 -9.78 17.34 36.25 -10.00 2 0 16.82 -999 ? CA CA A 99 >GLU.B 15 16.03 32.14 -8.46 14.88 31.02 -9.84 15.46 31.58 -9.15 2 0 12.12 -999 ? CA CA A 99 >VAL^B 16 12.60 34.62 -4.39 13.38 33.44 -2.67 12.99 34.03 -3.53 3 0 12.69 -999 ? O2 FMT B 100 >ARG^B 17 9.48 40.48 -1.67 9.60 43.11 -3.22 9.54 41.80 -2.44 2 0 13.38 -999 ? NI NI B 98 >VAL^B 18 11.33 36.36 1.89 12.45 34.71 2.74 11.89 35.54 2.31 3 0 12.49 -999 ? O1 FMT B 99 >THR^B 19 9.32 38.69 4.14 8.08 40.25 3.28 8.70 39.47 3.71 2 0 9.29 -999 ? C FMT B 99 >GLU^B 20 9.73 38.56 10.31 11.23 39.35 11.56 10.48 38.95 10.93 2 0 14.13 -999 ? C FMT B 99 >TRP^B 21 4.64 38.66 5.84 3.15 42.22 5.15 3.90 40.44 5.49 3 0 5.87 -999 ? O2 FMT B 99 >ARG^B 22 8.35 41.09 14.24 9.61 38.99 16.09 8.98 40.04 15.16 2 0 15.85 -999 ? C FMT B 99 >LEU^B 23 0.16 40.54 13.00 -0.26 40.35 10.89 -0.05 40.44 11.95 3 0 8.11 -999 ? O2 FMT B 99 >PRO.B 24 2.03 44.76 16.21 0.95 42.81 16.37 1.49 43.78 16.29 3 0 13.62 -999 ? O2 FMT B 99 >PRO.B 25 -1.33 41.63 20.72 -1.87 42.37 18.67 -1.60 42.00 19.69 3 0 15.89 -999 ? O2 FMT B 99 >GLY.B 26 -5.21 44.47 17.07 -4.56 44.21 16.69 -4.89 44.34 16.88 1 0 14.94 -999 ? O2 FMT B 99 >SER^B 27 -3.28 44.77 13.81 -1.41 43.20 13.71 -2.34 43.99 13.76 2 0 10.83 -999 ? O2 FMT B 99 >ALA^B 28 -4.06 44.09 10.14 -5.47 44.56 9.81 -4.76 44.33 9.98 2 0 9.77 -999 ? O2 FMT B 99 >THR.B 29 -2.08 43.88 6.90 -2.01 41.81 6.30 -2.04 42.85 6.60 2 0 4.64 -999 ? O2 FMT B 99 >GLY.B 30 -4.93 45.43 4.99 -4.62 44.64 4.97 -4.78 45.03 4.98 1 0 8.66 -999 ? O2 FMT B 99 >HIS.B 31 -9.01 43.00 1.85 -10.43 41.49 2.18 -9.72 42.24 2.02 3 0 9.61 -999 ? NI NI B 98 >HIS^B 32 -2.39 41.48 0.96 -2.13 40.00 2.43 -2.26 40.74 1.70 3 0 3.31 -999 ? NI NI B 98s >THR^B 33 -3.76 40.20 -3.46 -4.58 41.27 -5.14 -4.17 40.73 -4.30 2 0 8.90 -999 ? NI NI B 98 >HIS.B 34 -0.79 36.63 -1.84 -0.16 37.02 0.12 -0.47 36.82 -0.86 3 0 3.35 -999 ? NI NI B 98s >GLY.B 35 0.58 37.71 -7.50 0.93 37.27 -6.91 0.76 37.49 -7.20 1 0 9.97 -999 ? NI NI B 98 >MET?B 36 3.10 34.96 -6.68 6.73 37.19 -6.47 4.91 36.08 -6.57 2 0 10.70 -999 ? CA CA A 99 >ASP.B 37 3.25 30.15 -6.11 1.94 29.58 -7.67 2.59 29.86 -6.89 2 0 3.27 -999 ? CA CA A 99s >TYR^B 38 2.47 32.87 -0.70 -0.08 33.25 0.31 1.19 33.06 -0.19 3 0 -4.66 -999 ? O1 FMT B 99s >VAL^B 39 5.03 29.41 1.27 6.49 27.75 1.29 5.76 28.58 1.28 3 0 6.61 -999 ? O1 FMT B 100 >VAL^B 40 4.12 30.41 4.82 2.22 31.26 5.50 3.17 30.83 5.16 3 0 6.62 -999 ? O1 FMT B 99 >VAL^B 41 6.47 29.44 7.64 8.51 28.77 7.36 7.49 29.11 7.50 3 0 11.42 -999 ? O1 FMT B 99 >PRO^B 42 3.12 28.68 10.27 5.04 29.84 10.37 4.08 29.26 10.32 3 0 10.69 -999 ? C FMT B 99 >MET?B 43 7.47 31.14 13.58 10.06 31.19 11.48 8.77 31.16 12.53 2 0 13.97 -999 ? C FMT B 99 >ALA.B 44 5.07 30.85 16.51 5.01 32.19 17.18 5.04 31.52 16.85 2 0 14.89 -999 ? C FMT B 99 >ASP.B 45 1.52 28.06 18.36 2.68 26.28 18.32 2.10 27.17 18.34 2 0 17.90 -999 ? C FMT B 99 >GLY^B 46 -1.06 31.38 16.61 -1.28 30.68 16.26 -1.17 31.03 16.44 1 0 13.62 -999 ? C FMT B 99 >GLU^B 47 -6.98 31.59 16.37 -7.82 30.47 17.95 -7.40 31.03 17.16 2 0 16.72 -999 ? O2 FMT B 99 >MET?B 48 -4.58 34.39 12.48 -1.72 34.81 9.26 -3.15 34.60 10.87 2 0 5.65 -999 ? O2 FMT B 99 >THR^B 49 -7.79 36.06 11.32 -9.27 37.23 12.34 -8.53 36.64 11.83 2 0 11.35 -999 ? O2 FMT B 99 >ILE^B 50 -8.00 34.59 6.77 -7.14 33.78 5.91 -7.57 34.19 6.34 3 0 7.54 -999 ? O2 FMT B 99 >VAL^B 51 -10.93 38.16 6.03 -11.60 40.03 6.92 -11.26 39.10 6.48 3 0 10.41 -999 ? O2 FMT B 99 >ALA.B 52 -12.20 36.92 2.68 -13.11 35.71 2.52 -12.65 36.32 2.60 2 0 11.97 -999 ? NI NI B 98 >PRO.B 53 -12.03 38.04 -1.56 -13.05 38.76 0.31 -12.54 38.40 -0.63 3 0 11.64 -999 ? NI NI B 98 >ASP.B 54 -17.80 37.46 0.79 -17.48 35.94 2.22 -17.64 36.70 1.51 2 0 16.27 -999 ? NI NI B 98 >GLY.B 55 -16.17 40.03 4.53 -16.17 39.24 4.41 -16.17 39.63 4.47 1 0 15.20 -999 ? O2 FMT B 99 >THR.B 56 -16.50 36.66 6.25 -17.59 35.22 5.02 -17.04 35.94 5.64 2 0 16.62 -999 ? O2 FMT B 99 >ARG^B 57 -13.53 38.84 10.86 -12.43 41.52 11.84 -12.98 40.18 11.35 2 0 14.04 -999 ? O2 FMT B 99 >SER^B 58 -11.91 32.51 9.67 -10.79 31.87 7.61 -11.35 32.19 8.64 2 0 11.68 -999 ? O2 FMT B 99 >LEU^B 59 -9.36 31.53 13.52 -9.59 33.11 15.00 -9.47 32.32 14.26 3 0 13.95 -999 ? O2 FMT B 99 >ALA^B 60 -6.04 30.05 10.50 -5.10 30.66 9.47 -5.57 30.35 9.99 2 0 9.31 -999 ? C FMT B 99 >GLN^B 61 -6.51 26.65 13.87 -6.60 27.91 15.58 -6.56 27.28 14.72 2 0 15.71 -999 ? C FMT B 99 >LEU^B 62 -0.04 29.72 12.59 -0.35 31.18 11.03 -0.19 30.45 11.81 3 0 9.92 -999 ? C FMT B 99 >LYS.B 63 1.78 25.74 13.97 2.83 23.34 18.46 2.31 24.54 16.21 2 0 19.88 -999 ? C FMT B 99 >THR.B 64 5.43 26.66 14.50 6.57 27.28 16.21 6.00 26.97 15.36 2 0 16.87 -999 ? C FMT B 99 >GLY.B 65 7.62 25.25 11.77 6.85 25.22 11.71 7.23 25.24 11.74 1 0 15.95 -999 ? C FMT B 99 >ARG.B 66 3.32 21.17 8.81 3.67 20.40 5.85 3.49 20.78 7.33 2 0 11.85 -999 ? O1 FMT B 100 >SER.B 67 5.01 25.27 6.46 6.50 24.09 4.92 5.76 24.68 5.69 2 0 10.32 -999 ? O1 FMT B 100 >TYR^B 68 0.47 26.67 5.09 -0.42 29.04 6.25 0.03 27.86 5.67 3 0 8.45 -999 ? O1 FMT B 99 >ALA^B 69 1.93 26.39 0.22 2.33 25.37 -0.85 2.13 25.88 -0.32 2 0 -3.43 -999 ? O1 FMT B 100s >ARG^B 70 -2.62 29.16 0.89 -3.25 26.98 2.95 -2.93 28.07 1.92 2 0 -8.49 -999 ? O1 FMT B 100s >LYS.B 71 -1.25 29.89 -4.93 -0.48 25.70 -8.68 -0.86 27.80 -6.80 2 0 4.44 -999 ? CA CA A 99 >ALA.B 72 -1.16 33.23 -6.67 -0.45 33.49 -7.99 -0.80 33.36 -7.33 2 0 7.12 -999 ? CA CA A 99 >GLY.B 73 -4.72 34.54 -6.65 -4.33 34.54 -5.90 -4.53 34.54 -6.27 1 0 10.06 -999 ? C FMT B 100 >VAL.B 74 -5.24 34.56 -2.90 -4.49 33.53 -1.12 -4.86 34.05 -2.01 3 0 6.64 -999 ? NI NI B 98 >GLN^B 75 -7.83 38.22 -4.32 -9.41 39.10 -5.45 -8.62 38.66 -4.88 2 0 11.31 -999 ? NI NI B 98 >HIS^B 76 -5.50 36.94 2.52 -3.49 36.35 2.66 -4.50 36.65 2.59 3 0 3.36 -999 ? NI NI B 98s >ASP^B 77 -7.88 41.84 5.28 -7.10 43.17 6.73 -7.49 42.50 6.01 2 0 8.43 -999 ? O2 FMT B 99 >VAL^B 78 -4.97 39.16 7.60 -3.54 37.57 7.39 -4.26 38.36 7.50 3 0 -4.43 -999 ? O2 FMT B 99s >ARG^B 79 -8.89 42.06 10.28 -8.89 45.11 10.64 -8.89 43.59 10.46 2 0 12.41 -999 ? O2 FMT B 99 >ASN.B 80 -3.16 39.90 15.19 -2.60 38.80 16.91 -2.88 39.35 16.05 2 0 12.63 -999 ? O2 FMT B 99 >GLU.B 81 -9.34 39.75 15.15 -9.43 41.86 15.16 -9.38 40.81 15.15 2 0 14.19 -999 ? O2 FMT B 99 >SER.B 82 -5.68 37.36 19.55 -3.46 36.49 18.92 -4.57 36.93 19.23 2 0 14.73 -999 ? O2 FMT B 99 >THR.B 83 -3.67 38.49 22.57 -4.48 37.40 24.25 -4.07 37.94 23.41 2 0 20.11 -999 ? O2 FMT B 99 >ALA.B 84 -0.34 37.21 21.22 -0.11 35.71 21.30 -0.22 36.46 21.26 2 0 17.03 -999 ? O2 FMT B 99 >GLU.B 85 4.03 39.71 17.50 6.09 40.18 17.74 5.06 39.94 17.62 2 0 15.38 -999 ? O2 FMT B 99 >ILE^B 86 0.38 36.71 14.43 -0.77 36.15 13.80 -0.19 36.43 14.12 3 0 9.83 -999 ? O2 FMT B 99 >VAL^B 87 4.90 36.01 13.42 6.69 36.65 14.48 5.80 36.33 13.95 3 0 11.69 -999 ? C FMT B 99 >PHE^B 88 3.28 34.76 8.95 1.61 36.69 7.83 2.44 35.72 8.39 3 0 5.28 -999 ? C FMT B 99 >LEU^B 89 9.14 33.69 7.05 10.78 34.26 8.40 9.96 33.97 7.72 3 0 11.36 -999 ? C FMT B 99 >GLU^B 90 4.03 34.94 2.66 2.36 36.16 2.91 3.19 35.55 2.79 2 0 -2.95 -999 ? O1 FMT B 99s >ILE^B 91 9.12 31.83 1.08 10.11 31.10 1.50 9.62 31.47 1.29 3 0 10.30 -999 ? O1 FMT B 100 >GLU^B 92 5.69 36.15 -1.79 5.21 38.18 -2.03 5.45 37.16 -1.91 2 0 7.83 -999 ? NI NI B 98 >LEU^B 93 8.25 31.26 -6.23 8.69 30.32 -4.31 8.47 30.79 -5.27 3 0 6.95 -999 ? O2 FMT B 100 >LYS.B 94 9.36 34.88 -8.88 12.33 39.72 -6.43 10.85 37.30 -7.65 2 0 15.48 -999 ? CA CA A 99 >ALA.B 95 9.14 33.98 -12.54 8.05 34.42 -13.50 8.60 34.20 -13.02 2 0 8.94 -999 ? CA CA A 99 >GLY.B 96 10.55 32.27 -14.33 10.90 32.84 -14.84 10.73 32.55 -14.58 1 0 9.63 -999 ? CA CA A 99