REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 01-AUG-08 3E11 COMPND PREDICTED ZINCIN-LIKE METALLOPROTEASE; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ACIDOTHERMUS CELLULOLYTICUS 11B; SOURCE 3 ORGANISM_TAXID: 351607; SOURCE 4 GENE: YP_873820.1, ACEL_2062; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: SPEEDET; SOURCE 10 OTHER_DETAILS: SYNTHETIC GENE: THE GENE PRODUCT WAS BASED ON SOURCE 11 YP_873820.1 (PREDICTED ZINCIN-LIKE METALLOPROTEASE) FROM SOURCE 12 ACIDOTHERMUS CELLULOLYTICUS (STRAIN ATCC43068/11B) AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 28 8 HET MSE B 1 8 HET MSE B 28 8 HET ACT A 114 4 HET CA B 114 1 HET CA B 115 1 HET ACT B 116 4 SITE 1 AC1 5 GLU A 38 ASP B 18 HOH B 149 HOH B 161 SITE 1 AC2 4 GLU A 15 HOH A 198 HOH A 203 GLU B 38 SITE 1 AC3 5 ARG A 72 ASN A 73 CYS A 76 HOH A 205 SITE 1 AC4 6 ASP A 18 TYR B 3 ASN B 73 CYS B 76 >GLY.A 0 2.90 19.94 3.13 3.11 19.24 3.57 3.01 19.59 3.35 1 0 11.91 -999 ? O ACT A 114 >MET?A 1 4.63 21.24 6.21 8.78 21.89 5.63 6.71 21.57 5.92 2 0 6.37 -999 ? CH3 ACT A 114 >VAL.A 2 3.80 23.77 8.88 2.88 23.62 10.88 3.34 23.69 9.88 3 0 6.57 -999 ? O ACT A 114 >TYR.A 3 7.50 28.67 9.28 9.85 30.06 9.87 8.68 29.37 9.57 3 0 4.04 -999 ? C ACT A 114 >VAL.A 4 6.50 27.35 13.49 5.67 25.89 14.90 6.09 26.62 14.20 3 0 4.57 -999 ? O ACT A 114 >ASP~A 5 8.10 31.77 14.80 6.50 32.05 16.10 7.30 31.91 15.45 2 0 8.11 -999 ? OXT ACT A 114 >PRO~A 6 12.57 30.64 16.26 10.62 29.94 17.04 11.59 30.29 16.65 3 0 5.81 -999 ? OXT ACT A 114 >ASP~A 7 8.33 32.70 20.55 9.84 34.03 21.12 9.08 33.37 20.84 2 0 11.70 -999 ? OXT ACT A 114 >ARG~A 8 2.76 28.91 18.94 0.07 27.94 20.03 1.41 28.43 19.49 2 0 11.23 -999 ? CA CA B 115 >PHE~A 9 9.16 24.36 17.97 9.70 21.66 17.61 9.43 23.01 17.79 3 0 7.10 -999 ? O ACT A 114 >ASP~A 10 9.33 27.75 23.29 11.31 27.92 22.64 10.32 27.83 22.96 2 0 10.68 -999 ? OXT ACT A 114 >GLU~A 11 4.39 29.26 23.44 3.26 30.85 22.59 3.83 30.05 23.01 2 0 12.67 -999 ? CA CA B 115 >LEU~A 12 4.41 23.46 20.01 2.86 24.33 18.68 3.63 23.90 19.34 3 0 10.14 -999 ? O ACT A 114 >VAL~A 13 7.06 21.88 23.43 9.21 21.80 23.27 8.14 21.84 23.35 3 0 9.82 -999 ? CH3 ACT B 116 >ALA~A 14 5.44 22.90 26.74 5.16 24.29 27.23 5.30 23.59 26.99 2 0 6.98 -999 ? CH3 ACT B 116 >GLU~A 15 0.46 23.28 24.81 -0.97 23.88 23.38 -0.25 23.58 24.09 2 0 -6.28 -999 ? CA CA B 115s >ALA~A 16 3.93 18.24 24.47 5.11 18.17 23.52 4.52 18.21 24.00 2 0 9.30 -999 ? CH3 ACT B 116 >LEU~A 17 6.57 18.85 28.54 8.44 19.15 27.41 7.51 19.00 27.98 3 0 5.12 -999 ? CH3 ACT B 116 >ASP~A 18 1.38 19.90 29.55 2.32 21.72 30.23 1.85 20.81 29.89 2 0 -4.46 -999 ? CH3 ACT B 116s >GLY~A 19 0.67 15.71 27.85 1.44 15.63 28.09 1.06 15.67 27.97 1 0 7.27 -999 ? CA CA B 115 >ILE~A 20 4.80 13.39 29.11 6.20 13.22 29.01 5.50 13.31 29.06 3 0 7.51 -999 ? CH3 ACT B 116 >PRO~A 21 1.53 9.26 28.03 1.99 10.61 29.74 1.76 9.93 28.88 3 0 11.28 -999 ? O ACT B 116 >GLU~A 23 3.07 5.37 31.31 1.00 5.75 30.91 2.04 5.56 31.11 2 0 14.38 -999 ? O ACT B 116 >PHE~A 24 6.51 7.74 29.74 5.96 5.65 28.04 6.24 6.70 28.89 3 0 13.73 -999 ? O ACT B 116 >ALA~A 25 6.69 11.33 34.63 5.50 11.71 35.49 6.09 11.52 35.06 2 0 7.42 -999 ? O ACT B 116 >ARG~A 26 10.65 9.54 39.83 13.70 9.12 39.86 12.17 9.33 39.85 2 0 13.36 -999 ? OXT ACT B 116 >ALA~A 27 11.47 8.82 34.28 11.10 7.91 33.10 11.28 8.36 33.69 2 0 12.33 -999 ? OXT ACT B 116 >MET?A 28 11.51 12.49 33.12 11.35 13.08 29.80 11.43 12.79 31.46 2 0 9.07 -999 ? OXT ACT B 116 >ARG~A 29 13.49 12.91 40.31 11.78 11.71 42.54 12.64 12.31 41.42 2 0 12.06 -999 ? OXT ACT B 116 >ASN.A 30 16.36 16.04 37.25 17.99 17.40 37.31 17.18 16.72 37.28 2 0 11.45 -999 ? OXT ACT B 116 >VAL^A 31 15.32 16.22 32.39 15.18 14.43 31.16 15.25 15.33 31.77 3 0 9.60 -999 ? OXT ACT B 116 >ALA^A 32 15.09 19.47 30.46 15.98 20.60 30.82 15.54 20.03 30.64 2 0 9.76 -999 ? OXT ACT B 116 >VAL^A 33 13.97 19.79 26.88 12.20 18.81 26.00 13.08 19.30 26.44 3 0 9.73 -999 ? CH3 ACT B 116 >PHE^A 34 17.69 22.93 26.35 18.35 23.99 28.88 18.02 23.46 27.62 3 0 13.60 -999 ? OXT ACT B 116 >VAL^A 35 15.15 23.16 21.14 13.16 23.67 20.42 14.15 23.41 20.78 3 0 9.87 -999 ? OXT ACT A 114 >GLU^A 36 19.71 22.76 19.58 21.61 21.89 19.51 20.66 22.33 19.55 2 0 13.78 -999 ? OXT ACT A 114 >GLU.A 38 19.75 21.47 10.52 17.91 21.06 9.57 18.83 21.26 10.05 2 0 -8.14 -999 ? CH3 ACT A 114s >PRO.A 39 19.19 17.10 12.91 20.34 18.82 13.84 19.77 17.96 13.37 3 0 12.10 -999 ? CH3 ACT A 114 >ASP.A 40 25.63 17.14 14.19 26.39 18.72 15.47 26.01 17.93 14.83 2 0 17.57 -999 ? CH3 ACT A 114 >ASP.A 41 22.83 13.03 12.54 21.91 11.32 11.57 22.37 12.18 12.05 2 0 18.08 -999 ? CH3 ACT A 114 >PRO.A 42 21.25 14.29 7.59 20.55 14.92 9.62 20.90 14.61 8.61 3 0 14.83 -999 ? CH3 ACT A 114 >LEU.A 44 18.48 13.49 14.97 20.03 12.20 15.71 19.25 12.84 15.34 3 0 16.24 -999 ? CH3 ACT A 114 >LEU.A 45 12.84 13.84 15.65 11.73 13.41 13.84 12.29 13.63 14.74 3 0 12.91 -999 ? O ACT A 114 >GLY^A 46 15.76 14.46 19.07 16.19 13.95 18.59 15.97 14.21 18.83 1 0 14.95 -999 ? OXT ACT A 114 >LEU^A 47 20.04 14.24 20.46 22.12 13.62 20.50 21.08 13.93 20.48 3 0 18.33 -999 ? OXT ACT A 114 >TYR^A 48 18.86 11.25 26.85 18.61 11.44 29.61 18.74 11.35 28.23 3 0 15.58 -999 ? OXT ACT B 116 >VAL^A 49 22.32 14.24 26.34 23.17 16.02 25.49 22.74 15.13 25.91 3 0 18.45 -999 ? OXT ACT B 116 >GLY.A 50 23.49 12.77 29.66 23.91 13.33 29.21 23.70 13.05 29.43 1 0 18.42 -999 ? OXT ACT B 116 >ILE.A 51 24.81 16.40 32.51 24.07 17.11 33.64 24.44 16.75 33.08 3 0 17.66 -999 ? OXT ACT B 116 >PRO~A 52 29.81 15.05 31.52 28.28 14.17 32.89 29.04 14.61 32.20 3 0 22.64 -999 ? OXT ACT B 116 >LEU~A 53 29.54 12.12 37.78 28.83 11.42 39.72 29.18 11.77 38.75 3 0 23.76 -999 ? CA CA B 114 >THR~A 54 31.55 16.13 37.21 33.49 16.08 36.28 32.52 16.11 36.74 2 0 26.70 -999 ? OXT ACT B 116 >GLU~A 55 30.60 18.81 33.56 30.81 18.40 31.48 30.71 18.60 32.52 2 0 23.98 -999 ? OXT ACT B 116 >ARG~A 56 23.47 15.64 37.71 22.35 14.20 35.24 22.91 14.92 36.47 2 0 16.18 -999 ? OXT ACT B 116 >THR.A 57 26.22 19.89 40.35 26.57 18.53 41.97 26.39 19.21 41.16 2 0 17.89 -999 ? CA CA B 114 >THR.A 58 26.91 23.60 40.72 24.90 24.39 40.57 25.90 23.99 40.65 2 0 17.83 -999 ? CA CA B 114 >ALA.A 59 29.06 25.63 43.09 29.69 26.98 42.75 29.37 26.30 42.92 2 0 20.44 -999 ? CA CA B 114 >TYR.A 60 26.03 28.78 43.90 27.75 30.78 43.01 26.89 29.78 43.45 3 0 18.99 -999 ? CA CA B 114 >GLY.A 61 24.41 22.96 45.38 24.31 23.33 44.70 24.36 23.15 45.04 1 0 13.92 -999 ? CA CA B 114 >GLY.A 62 22.20 23.04 42.24 22.85 22.54 42.41 22.53 22.79 42.33 1 0 14.67 -999 ? CA CA B 114 >VAL.A 63 21.66 19.81 40.34 21.07 17.87 41.16 21.37 18.84 40.75 3 0 15.54 -999 ? CA CA B 114 >LEU.A 64 22.97 20.64 35.87 23.78 22.63 36.06 23.38 21.63 35.96 3 0 16.52 -999 ? OXT ACT B 116 >PRO.A 65 18.56 20.33 33.54 19.67 18.78 34.73 19.12 19.56 34.13 3 0 12.07 -999 ? OXT ACT B 116 >ASP^A 66 19.66 14.34 31.55 21.14 13.03 32.36 20.40 13.69 31.96 2 0 15.64 -999 ? OXT ACT B 116 >ARG^A 67 21.25 20.40 27.95 21.65 23.50 28.24 21.45 21.95 28.09 2 0 16.42 -999 ? OXT ACT B 116 >ILE^A 68 15.27 15.35 25.71 14.39 14.19 25.65 14.83 14.77 25.68 3 0 12.64 -999 ? CH3 ACT B 116 >ILE^A 69 18.65 18.25 21.73 19.17 19.48 22.25 18.91 18.86 21.99 3 0 14.93 -999 ? OXT ACT A 114 >ILE^A 70 12.95 18.94 20.61 12.11 17.75 20.40 12.53 18.35 20.50 3 0 12.07 -999 ? OXT ACT A 114 >TYR^A 71 17.24 18.28 16.27 19.54 17.61 17.72 18.39 17.95 16.99 3 0 12.48 -999 ? OXT ACT A 114 >ARG~A 72 11.56 25.86 15.65 14.22 27.22 16.45 12.89 26.54 16.05 2 0 -5.41 -999 ? OXT ACT A 114s >ASN~A 73 14.69 22.14 10.74 15.22 24.17 10.81 14.96 23.16 10.78 2 0 -4.33 -999 ? CH3 ACT A 114s >THR~A 74 13.24 18.01 11.21 15.12 17.24 11.97 14.18 17.62 11.59 2 0 9.70 -999 ? CH3 ACT A 114 >ILE~A 75 9.90 18.11 14.80 9.70 17.84 16.09 9.80 17.98 15.44 3 0 8.83 -999 ? O ACT A 114 >CYH~A 76 8.24 20.48 11.42 8.25 22.79 12.98 8.24 21.64 12.20 2 0 -3.62 -999 ? O ACT A 114s >ALA~A 77 9.07 18.89 8.07 10.43 18.45 7.63 9.75 18.67 7.85 2 0 7.85 -999 ? CH3 ACT A 114 >LEU~A 78 7.47 14.93 10.24 8.87 13.34 10.03 8.17 14.14 10.13 3 0 11.71 -999 ? O ACT A 114 >CYH.A 79 3.95 17.99 10.34 4.87 17.29 12.90 4.41 17.64 11.62 2 0 9.74 -999 ? O ACT A 114 >GLU.A 80 0.97 18.25 6.54 -0.18 17.14 5.17 0.40 17.70 5.86 2 0 14.25 -999 ? O ACT A 114 >THR~A 81 -0.44 21.29 11.77 -2.23 20.08 11.91 -1.34 20.69 11.84 2 0 12.98 -999 ? O ACT A 114 >GLU~A 82 0.79 25.10 15.31 0.09 26.86 16.29 0.44 25.98 15.80 2 0 10.69 -999 ? O ACT A 114 >SER~A 83 -1.23 19.66 16.82 -3.52 20.37 17.10 -2.37 20.01 16.96 2 0 11.97 -999 ? CA CA B 115 >GLU~A 84 -0.37 16.57 12.59 -0.32 16.16 10.51 -0.34 16.36 11.55 2 0 13.69 -999 ? O ACT A 114 >VAL~A 85 3.96 19.12 15.91 5.07 20.97 15.45 4.51 20.05 15.68 3 0 8.74 -999 ? O ACT A 114 >ILE~A 86 1.50 19.18 20.18 0.71 19.95 21.02 1.11 19.56 20.60 3 0 9.61 -999 ? CA CA B 115 >ASP~A 87 1.27 14.40 18.00 -0.69 14.65 18.67 0.29 14.53 18.33 2 0 12.79 -999 ? CA CA B 115 >GLU~A 88 6.95 14.36 15.09 6.36 12.36 14.73 6.66 13.36 14.91 2 0 14.16 -999 ? O ACT A 114 >VAL~A 89 7.49 16.38 19.90 8.01 18.46 20.42 7.75 17.42 20.16 3 0 12.31 -999 ? O ACT A 114 >ARG~A 90 2.40 13.67 24.44 0.31 15.90 23.84 1.35 14.78 24.14 2 0 8.55 -999 ? CA CA B 115 >LYS~A 91 6.45 11.09 20.83 6.26 7.47 15.62 6.36 9.28 18.22 2 0 19.04 -999 ? O ACT A 114 >THR~A 92 10.11 12.08 20.46 11.15 13.28 18.99 10.63 12.68 19.72 2 0 14.77 -999 ? O ACT A 114 >VAL~A 93 10.62 13.00 24.14 10.24 14.80 25.34 10.43 13.90 24.74 3 0 11.04 -999 ? CH3 ACT B 116 >VAL~A 94 8.89 9.77 25.28 6.86 9.14 25.76 7.87 9.46 25.52 3 0 12.85 -999 ? CH3 ACT B 116 >HIS~A 95 9.85 6.93 20.86 8.29 5.84 19.99 9.07 6.38 20.43 3 0 18.55 -999 ? CH3 ACT B 116 >GLU~A 96 14.86 11.19 22.33 16.41 9.96 21.56 15.64 10.57 21.95 2 0 18.40 -999 ? CH3 ACT B 116 >ILE~A 97 12.45 9.75 28.64 12.64 9.83 29.40 12.54 9.79 29.02 3 0 12.44 -999 ? OXT ACT B 116 >ALA~A 98 12.33 5.35 27.29 11.20 4.92 26.41 11.77 5.13 26.85 2 0 17.17 -999 ? CH3 ACT B 116 >HIS~A 99 14.82 4.60 22.90 13.46 4.29 21.33 14.14 4.44 22.11 3 0 20.56 -999 ? CH3 ACT B 116 >HIS~A 100 18.35 7.87 29.70 19.70 8.29 31.26 19.03 8.08 30.48 3 0 17.02 -999 ? OXT ACT B 116 >PHE~A 101 15.33 5.27 32.26 15.80 7.50 33.84 15.56 6.38 33.05 3 0 15.68 -999 ? OXT ACT B 116 >GLY.A 102 16.64 0.74 28.19 15.94 1.07 28.31 16.29 0.90 28.25 1 0 21.99 -999 ? OXT ACT B 116 >ILE.A 103 11.85 1.14 27.96 11.09 1.38 28.88 11.47 1.26 28.42 3 0 19.72 -999 ? OXT ACT B 116 >ASP~A 104 13.08 -1.85 23.00 11.78 -3.43 23.48 12.43 -2.64 23.24 2 0 25.82 -999 ? CH3 ACT B 116 >ASP~A 105 10.19 0.69 19.53 11.15 2.57 19.42 10.67 1.63 19.48 2 0 22.50 -999 ? CH3 ACT B 116 >ARG~A 107 8.88 -4.53 27.06 8.66 -6.54 24.70 8.77 -5.54 25.88 2 0 27.75 -999 ? O ACT B 116 >LEU~A 108 7.52 2.31 23.41 8.93 3.70 24.25 8.23 3.00 23.83 3 0 19.25 -999 ? CH3 ACT B 116 >HIS~A 109 5.00 -0.50 19.56 6.06 0.39 17.98 5.53 -0.05 18.77 3 0 24.31 -999 ? CH3 ACT B 116 >GLU~A 110 3.59 -4.09 24.96 4.76 -5.49 26.03 4.17 -4.79 25.50 2 0 26.04 -999 ? O ACT B 116 >LEU.A 111 4.11 2.25 27.21 4.98 1.44 29.06 4.55 1.84 28.14 3 0 18.44 -999 ? O ACT B 116 >GLY.A 112 1.02 3.56 23.60 1.82 3.51 23.57 1.42 3.53 23.59 1 0 19.24 -999 ? CH3 ACT B 116 >TYR.A 113 4.36 6.89 22.98 3.09 9.13 24.14 3.72 8.01 23.56 3 0 15.09 -999 ? CH3 ACT B 116 >GLY.B 0 14.64 25.25 27.46 14.32 25.92 27.86 14.48 25.58 27.66 1 0 11.70 -999 ? CH3 ACT B 116 >MET?B 1 12.32 23.82 30.01 8.18 23.30 29.05 10.25 23.56 29.53 2 0 5.57 -999 ? CH3 ACT B 116 >VAL.B 2 12.80 21.36 32.89 13.49 21.47 34.98 13.15 21.42 33.93 3 0 6.43 -999 ? OXT ACT B 116 >TYR.B 3 9.01 16.54 32.99 6.56 15.26 33.30 7.78 15.90 33.14 3 0 -3.92 -999 ? OXT ACT B 116s >VAL.B 4 9.52 17.85 37.25 10.25 19.37 38.71 9.88 18.61 37.98 3 0 4.48 -999 ? OXT ACT B 116 >ASP~B 5 7.88 13.40 38.33 9.29 13.16 39.86 8.58 13.28 39.09 2 0 8.50 -999 ? OXT ACT B 116 >PRO~B 6 3.26 14.48 39.27 5.10 15.19 40.27 4.18 14.84 39.77 3 0 6.62 -999 ? O ACT B 116 >ASP~B 7 7.00 12.41 44.00 5.42 11.06 44.40 6.21 11.73 44.20 2 0 12.56 -999 ? O ACT B 116 >ARG~B 8 12.72 16.14 43.16 15.06 17.25 44.80 13.89 16.69 43.98 2 0 10.15 -999 ? CA CA B 114 >PHE~B 9 6.43 20.71 41.38 5.85 23.42 40.90 6.14 22.07 41.14 3 0 7.09 -999 ? OXT ACT B 116 >ASP~B 10 5.51 17.47 46.68 3.58 17.30 45.86 4.55 17.38 46.27 2 0 11.35 -999 ? O ACT B 116 >GLU~B 11 10.50 15.87 47.56 11.57 14.27 46.71 11.03 15.07 47.14 2 0 10.31 -999 ? CA CA B 114 >LEU~B 12 10.88 21.66 44.03 12.48 20.85 42.85 11.68 21.25 43.44 3 0 10.13 -999 ? OXT ACT B 116 >VAL~B 13 7.72 23.27 47.00 5.55 23.28 46.65 6.64 23.27 46.83 3 0 10.24 -999 ? CA CA B 114 >ALA~B 14 9.01 22.30 50.49 9.28 20.91 51.02 9.14 21.60 50.76 2 0 5.30 -999 ? CA CA B 114 >ALA~B 16 10.65 26.88 48.37 9.56 26.96 47.26 10.10 26.92 47.82 2 0 9.75 -999 ? CA CA B 114 >LEU~B 17 7.59 26.30 52.07 5.61 26.27 50.98 6.60 26.29 51.53 3 0 9.01 -999 ? CA CA B 114 >ASP~B 18 12.48 25.35 53.78 11.47 23.53 54.41 11.98 24.44 54.09 2 0 3.18 -999 ? CA CA B 114s >GLY~B 19 13.42 29.52 52.09 12.67 29.58 52.20 13.05 29.55 52.15 1 0 8.51 -999 ? CA CA B 114 >ILE.B 20 9.20 31.91 52.55 7.78 32.09 52.24 8.49 32.00 52.39 3 0 12.04 -999 ? CA CA B 114 >PRO~B 21 12.78 35.96 52.03 12.02 34.60 53.66 12.40 35.28 52.84 3 0 14.15 -999 ? CA CA B 114 >GLU~B 22 11.68 35.35 60.42 10.79 33.51 61.02 11.23 34.43 60.72 2 0 14.41 -999 ? CA CA B 114 >GLU~B 23 10.42 39.70 54.79 11.34 41.31 53.77 10.88 40.50 54.28 2 0 20.20 -999 ? CA CA B 114 >PHE~B 24 7.47 37.37 52.95 8.48 39.28 51.18 7.97 38.32 52.06 3 0 18.11 -999 ? CA CA B 114 >ALA~B 25 6.64 34.03 57.89 7.78 33.64 58.85 7.21 33.83 58.37 2 0 14.54 -999 ? CA CA B 114 >ARG.B 26 2.18 35.81 62.68 -0.91 35.99 62.35 0.64 35.90 62.51 2 0 22.33 -999 ? CA CA B 114 >ALA.B 27 1.87 36.38 57.08 2.34 37.30 56.00 2.11 36.84 56.54 2 0 19.74 -999 ? CA CA B 114 >MET?B 28 2.01 32.74 55.93 2.66 32.12 52.65 2.33 32.43 54.29 2 0 15.52 -999 ? CA CA B 114 >ARG.B 29 -0.60 32.23 62.86 0.89 33.43 65.24 0.15 32.83 64.05 2 0 20.90 -999 ? CA CA B 114 >ASN.B 30 -3.19 29.03 59.57 -4.72 27.53 59.61 -3.96 28.28 59.59 2 0 20.19 -999 ? CA CA B 114 >VAL^B 31 -1.68 28.89 54.87 -1.34 30.64 53.60 -1.51 29.76 54.23 3 0 17.38 -999 ? CA CA B 114 >ALA^B 32 -1.28 25.60 53.00 -2.21 24.41 53.26 -1.75 25.01 53.13 2 0 16.18 -999 ? CA CA B 114 >VAL^B 33 0.39 25.22 49.59 2.18 26.32 48.93 1.29 25.77 49.26 3 0 13.99 -999 ? CA CA B 114 >PHE^B 34 -3.19 21.99 48.65 -4.07 20.91 51.07 -3.63 21.45 49.86 3 0 17.54 -999 ? O ACT B 116 >VAL^B 35 0.08 21.80 43.81 2.09 21.22 43.33 1.08 21.51 43.57 3 0 9.94 -999 ? O ACT B 116 >GLU^B 36 -4.27 22.02 41.72 -6.18 22.92 41.52 -5.22 22.47 41.62 2 0 12.98 -999 ? CA CA B 115 >ASP.B 37 -1.27 19.52 36.30 -3.38 19.24 35.87 -2.33 19.38 36.09 2 0 7.40 -999 ? CA CA B 115 >GLU.B 38 -3.71 22.98 32.73 -3.79 21.44 31.28 -3.75 22.21 32.00 2 0 -2.48 -999 ? CA CA B 115s >PRO.B 39 -2.93 27.76 34.92 -4.31 26.12 35.59 -3.62 26.94 35.26 3 0 8.10 -999 ? CA CA B 115 >ASP.B 40 -9.38 27.91 34.48 -10.34 26.23 35.25 -9.86 27.07 34.87 2 0 10.59 -999 ? CA CA B 115 >ASP.B 41 -6.53 32.12 34.11 -5.54 33.91 33.44 -6.03 33.01 33.78 2 0 13.08 -999 ? CA CA B 115 >PRO.B 42 -4.63 30.11 29.30 -3.91 30.26 31.42 -4.27 30.19 30.36 3 0 8.52 -999 ? CA CA B 115 >LEU.B 44 -2.77 31.49 37.05 -4.28 32.90 37.65 -3.52 32.19 37.35 3 0 13.30 -999 ? CA CA B 115 >LEU.B 45 2.77 31.26 38.48 4.16 31.60 36.81 3.46 31.43 37.65 3 0 12.74 -999 ? C ACT B 116 >GLY^B 46 -0.56 30.49 41.52 -0.94 31.00 40.98 -0.75 30.75 41.25 1 0 14.38 -999 ? O ACT B 116 >LEU^B 47 -4.89 30.52 42.41 -6.92 30.91 41.98 -5.90 30.71 42.19 3 0 16.17 -999 ? CA CA B 115 >TYR^B 48 -4.73 33.60 48.83 -4.77 33.49 51.61 -4.75 33.54 50.22 3 0 22.45 -999 ? CA CA B 114 >VAL^B 49 -8.12 30.55 47.91 -8.95 28.90 46.76 -8.53 29.72 47.33 3 0 20.72 -999 ? CA CA B 115 >GLY.B 50 -9.54 31.76 51.20 -10.01 31.23 50.71 -9.77 31.49 50.96 1 0 25.19 -999 ? CA CA B 115 >ILE.B 51 -11.35 28.37 54.10 -11.34 27.39 55.15 -11.35 27.88 54.62 3 0 25.86 -999 ? CA CA B 114 >PRO~B 52 -16.04 30.64 53.32 -14.36 30.95 54.71 -15.20 30.79 54.02 3 0 29.25 -999 ? CA CA B 115 >LEU~B 53 -14.91 32.92 59.81 -14.41 33.30 61.92 -14.66 33.11 60.86 3 0 31.44 -999 ? CA CA B 114 >THR~B 54 -17.73 29.42 59.33 -19.39 30.52 58.63 -18.56 29.97 58.98 2 0 34.62 -999 ? CA CA B 114 >GLU~B 55 -17.48 27.01 54.93 -17.35 27.26 52.83 -17.42 27.13 53.88 2 0 28.36 -999 ? CA CA B 115 >ARG~B 56 -11.13 30.15 59.03 -8.47 30.76 57.61 -9.80 30.45 58.32 2 0 24.34 -999 ? CA CA B 114 >THR~B 57 -13.64 26.25 62.30 -14.72 28.11 62.66 -14.18 27.18 62.48 2 0 30.43 -999 ? CA CA B 114 >THR.B 58 -13.98 22.46 62.42 -12.51 21.51 61.14 -13.25 21.98 61.78 2 0 27.10 -999 ? CA CA B 114 >ALA.B 59 -14.80 20.47 65.58 -16.14 19.73 65.77 -15.47 20.10 65.68 2 0 32.05 -999 ? CA CA B 114 >TYR.B 60 -13.92 16.16 66.07 -15.98 15.86 67.94 -14.95 16.01 67.01 3 0 31.83 -999 ? CA CA B 114 >GLY.B 61 -9.56 18.98 62.75 -9.89 19.58 63.19 -9.73 19.28 62.97 1 0 24.89 -999 ? CA CA B 114 >GLY.B 62 -8.87 22.47 64.15 -9.38 22.30 63.52 -9.12 22.38 63.83 1 0 24.71 -999 ? CA CA B 114 >VAL.B 63 -8.93 25.67 62.11 -9.02 27.82 62.80 -8.97 26.74 62.45 3 0 24.75 -999 ? CA CA B 114 >LEU.B 64 -9.51 24.30 57.54 -10.36 22.33 57.65 -9.93 23.32 57.60 3 0 23.93 -999 ? CA CA B 114 >PRO.B 65 -4.95 24.63 55.71 -6.23 26.16 56.74 -5.59 25.39 56.22 3 0 19.79 -999 ? CA CA B 114 >ASP^B 66 -6.02 30.62 53.52 -7.59 31.84 54.22 -6.81 31.23 53.87 2 0 23.73 -999 ? CA CA B 114 >ARG^B 67 -6.63 24.48 49.79 -7.54 21.60 50.28 -7.09 23.04 50.03 2 0 20.08 -999 ? O ACT B 116 >ILE^B 68 -0.87 29.63 48.14 -0.04 30.81 48.14 -0.46 30.22 48.14 3 0 17.72 -999 ? CA CA B 114 >ILE^B 69 -3.73 26.61 43.85 -4.22 25.41 44.28 -3.98 26.01 44.07 3 0 14.64 -999 ? O ACT B 116 >ILE^B 70 2.11 26.14 43.46 2.79 27.38 43.36 2.45 26.76 43.41 3 0 11.86 -999 ? O ACT B 116 >TYR^B 71 -1.54 26.47 38.54 -4.05 27.03 39.65 -2.80 26.75 39.10 3 0 11.24 -999 ? CA CA B 115 >ARG~B 72 4.10 19.27 39.28 1.41 17.76 39.37 2.76 18.52 39.33 2 0 5.95 -999 ? O ACT B 116 >ASN~B 73 1.68 22.88 33.42 1.06 20.82 33.49 1.37 21.85 33.45 2 0 -4.40 -999 ? O ACT B 116s >THR~B 74 3.13 27.01 34.12 1.15 27.72 34.58 2.14 27.37 34.35 2 0 9.11 -999 ? CA CA B 115 >ILE~B 75 5.91 26.67 38.14 6.35 27.59 39.30 6.13 27.13 38.72 3 0 8.75 -999 ? OXT ACT B 116 >CYH~B 76 8.07 24.59 34.94 7.82 22.27 36.46 7.95 23.43 35.70 2 0 -3.45 -999 ? OXT ACT B 116s >ALA~B 77 7.64 26.25 31.57 6.31 26.70 30.94 6.97 26.48 31.25 2 0 7.04 -999 ? CH3 ACT B 116 >LEU~B 78 9.04 30.23 33.94 7.42 31.60 33.63 8.23 30.91 33.79 3 0 11.37 -999 ? CH3 ACT B 116 >CYH.B 79 12.43 27.17 34.34 11.17 27.74 36.77 11.80 27.45 35.56 2 0 9.49 -999 ? OXT ACT B 116 >GLU.B 80 15.94 26.66 31.06 17.37 27.57 29.87 16.66 27.12 30.46 2 0 13.95 -999 ? OXT ACT B 116 >THR~B 81 16.71 23.79 36.36 18.33 25.13 36.68 17.52 24.46 36.52 2 0 12.78 -999 ? OXT ACT B 116 >GLU~B 82 15.13 19.93 39.73 15.53 18.20 40.88 15.33 19.06 40.30 2 0 10.61 -999 ? OXT ACT B 116 >SER~B 83 16.85 25.54 41.37 19.07 24.96 42.06 17.96 25.25 41.71 2 0 13.66 -999 ? CA CA B 114 >GLU~B 84 16.38 28.65 37.15 16.54 29.03 35.09 16.46 28.84 36.12 2 0 13.48 -999 ? OXT ACT B 116 >VAL~B 85 11.78 25.95 39.86 10.81 24.08 39.29 11.30 25.02 39.57 3 0 8.57 -999 ? OXT ACT B 116 >ILE~B 86 13.63 25.99 44.40 14.28 25.26 45.39 13.96 25.63 44.90 3 0 10.13 -999 ? CA CA B 114 >ASP~B 87 14.07 30.79 42.21 15.93 30.69 43.17 15.00 30.74 42.69 2 0 14.57 -999 ? CA CA B 114 >GLU~B 88 8.61 30.76 38.69 9.19 32.75 38.29 8.90 31.76 38.49 2 0 13.96 -999 ? OXT ACT B 116 >VAL~B 89 7.62 28.66 43.35 7.14 26.60 43.87 7.38 27.63 43.61 3 0 12.17 -999 ? OXT ACT B 116 >ARG~B 90 12.10 31.54 48.37 14.31 29.37 48.39 13.20 30.45 48.38 2 0 9.91 -999 ? CA CA B 114 >LYS~B 91 8.38 34.01 44.30 9.27 37.51 39.03 8.82 35.76 41.66 2 0 18.72 -999 ? OXT ACT B 116 >THR~B 92 4.83 32.90 43.44 4.06 31.65 41.85 4.44 32.27 42.65 2 0 14.49 -999 ? O ACT B 116 >VAL~B 93 3.95 32.00 47.03 4.22 30.22 48.28 4.08 31.11 47.66 3 0 15.14 -999 ? CA CA B 114 >VAL~B 94 5.42 35.32 48.27 7.40 36.03 48.91 6.41 35.67 48.59 3 0 17.03 -999 ? CA CA B 114 >HIS~B 95 3.12 37.74 43.05 2.77 39.10 41.49 2.95 38.42 42.27 3 0 20.86 -999 ? OXT ACT B 116 >GLU~B 96 -0.24 33.67 44.88 -1.73 34.72 43.83 -0.98 34.19 44.36 2 0 19.29 -999 ? O ACT B 116 >ILE~B 97 1.47 35.29 51.31 1.19 35.25 52.07 1.33 35.27 51.69 3 0 18.81 -999 ? CA CA B 114 >ALA~B 98 1.63 39.73 49.75 2.86 40.17 49.03 2.25 39.95 49.39 2 0 22.35 -999 ? CA CA B 114 >HIS~B 99 -0.67 40.00 44.94 0.60 40.21 43.28 -0.04 40.10 44.11 3 0 23.56 -999 ? O ACT B 116 >HIS~B 100 -4.52 37.06 51.49 -6.13 36.63 52.75 -5.32 36.85 52.12 3 0 24.63 -999 ? CA CA B 114 >PHE~B 101 -1.84 39.84 54.34 -2.55 37.67 55.89 -2.19 38.76 55.11 3 0 23.64 -999 ? CA CA B 114 >GLY.B 102 -2.93 44.24 49.99 -2.23 43.92 50.07 -2.58 44.08 50.03 1 0 28.64 -999 ? CA CA B 114 >ILE.B 103 1.89 44.06 49.60 2.86 43.99 50.48 2.38 44.03 50.04 3 0 25.73 -999 ? CA CA B 114 >ASP~B 104 0.31 46.72 44.62 1.67 48.33 44.67 0.99 47.52 44.64 2 0 31.04 -999 ? OXT ACT B 116 >ASP~B 105 3.38 43.91 41.36 2.52 41.96 41.30 2.95 42.94 41.33 2 0 23.88 -999 ? C ACT B 116 >GLU~B 106 4.67 49.32 41.04 6.24 48.89 39.67 5.46 49.11 40.35 2 0 29.83 -999 ? CH3 ACT B 116 >ARG~B 107 5.02 49.74 48.44 2.94 51.28 50.09 3.98 50.51 49.26 2 0 32.14 -999 ? CA CA B 114 >LEU~B 108 5.88 42.71 45.54 4.81 41.13 46.58 5.34 41.92 46.06 3 0 23.66 -999 ? CA CA B 114 >HIS~B 109 8.60 45.12 41.66 7.40 44.08 40.28 8.00 44.60 40.97 3 0 25.95 -999 ? OXT ACT B 116 >LEU~B 111 9.87 43.07 49.48 8.82 43.88 51.22 9.34 43.48 50.35 3 0 22.95 -999 ? CA CA B 114 >GLY.B 112 13.02 42.11 46.01 12.23 41.94 46.10 12.63 42.02 46.06 1 0 22.36 -999 ? CA CA B 114 >TYR.B 113 10.01 38.27 46.63 11.43 36.23 48.00 10.72 37.25 47.31 3 0 17.60 -999 ? CA CA B 114