REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 16-AUG-07 2QZI COMPND UNCHARACTERIZED PROTEIN; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS THERMOPHILUS; SOURCE 3 ORGANISM_TAXID: 264199; SOURCE 4 STRAIN: LMG 18311; SOURCE 5 ATCC: BAA-250; SOURCE 6 GENE: STU0600; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21; SOURCE 8 EXPRESSION_SYSTEM_TAXID: 511693; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: BL21; SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 11 EXPRESSION_SYSTEM_PLASMID: PMCSG7 AUTHOR K.TAN,M.ZHOU,L.FREEMAN,A.JOACHIMIAK,MIDWEST CENTER FOR STRUCTURAL AUTHOR 2 GENOMICS (MCSG) HET MSE A 1 8 HET MSE A 80 8 HET MSE B 1 8 HET MSE B 80 8 HET MSE C 1 8 HET MSE C 80 8 HET MSE D 80 8 HET NA C 101 1 HET NA C 102 1 HET NA B 101 1 HET NA A 101 1 HET NA A 102 1 HET NA B 102 1 HET NA B 103 1 HET EDO B 104 4 SITE 1 AC1 4 LEU C 18 THR C 21 ALA C 23 HOH C 136 SITE 1 AC2 6 THR C 39 GLN C 40 ALA C 41 HIS C 44 SITE 1 AC3 4 LEU B 18 THR B 21 ALA B 23 HOH B 169 SITE 1 AC4 4 LEU A 18 THR A 21 ALA A 23 HOH A 144 SITE 1 AC5 6 THR A 39 GLN A 40 ALA A 41 HIS A 44 SITE 1 AC6 6 THR B 39 GLN B 40 ALA B 41 HIS B 44 SITE 1 AC7 5 ARG B 84 VAL B 86 GLU B 93 SER B 95 SITE 1 AC8 6 ASP A 81 LYS A 82 HOH A 103 THR B 88 >ALA.A 0 -58.37 40.67 -17.55 -59.54 41.13 -16.60 -58.96 40.90 -17.07 2 0 27.98 -999 ? NA NA A 102 >MET?A 1 -56.31 38.31 -15.35 -55.61 36.86 -12.34 -55.96 37.58 -13.85 2 0 21.39 -999 ? NA NA A 102 >LYS.A 2 -57.56 34.78 -14.79 -60.08 34.21 -11.76 -58.82 34.49 -13.27 2 0 20.51 -999 ? NA NA A 102 >LEU^A 3 -57.04 31.83 -11.02 -56.17 33.28 -9.60 -56.60 32.55 -10.31 3 0 17.55 -999 ? NA NA A 102 >ILE^A 4 -53.89 29.50 -15.45 -54.40 29.39 -17.03 -54.14 29.45 -16.24 3 0 21.63 -999 ? NA NA A 102 >ASN^A 5 -55.40 24.66 -12.27 -54.90 23.34 -10.61 -55.15 24.00 -11.44 2 0 15.45 -999 ? NA NA A 102 >THR.A 6 -50.67 24.93 -13.02 -49.77 26.89 -12.72 -50.22 25.91 -12.87 2 0 17.94 -999 ? NA NA A 102 >THR~A 7 -50.55 21.88 -10.58 -51.81 21.35 -8.89 -51.18 21.61 -9.74 2 0 13.95 -999 ? NA NA A 102 >TRP~A 8 -50.77 21.83 -15.47 -48.09 21.27 -18.31 -49.43 21.55 -16.89 3 0 22.03 -999 ? NA NA A 101 >THR~A 9 -46.33 21.06 -13.95 -45.91 22.65 -15.61 -46.12 21.86 -14.78 2 0 21.37 -999 ? NA NA A 101 >HIS~A 10 -45.78 24.12 -10.09 -45.33 25.90 -11.09 -45.55 25.01 -10.59 3 0 17.07 -999 ? NA NA A 102 >GLN~A 11 -46.64 16.84 -11.11 -48.33 16.31 -9.94 -47.49 16.57 -10.52 2 0 14.36 -999 ? NA NA A 101 >GLU~A 12 -39.68 17.88 -8.29 -38.14 18.79 -9.51 -38.91 18.33 -8.90 2 0 17.98 -999 ? NA NA A 101 >LEU~A 13 -43.59 22.45 -5.65 -43.97 24.11 -4.34 -43.78 23.28 -5.00 3 0 13.13 -999 ? NA NA A 101 >VAL~A 14 -46.77 19.36 -4.75 -48.53 18.98 -6.01 -47.65 19.17 -5.38 3 0 10.43 -999 ? NA NA A 101 >ASN~A 15 -44.59 15.11 -4.39 -46.15 14.22 -5.60 -45.37 14.66 -4.99 2 0 10.55 -999 ? NA NA A 101 >ASN~A 16 -41.47 18.99 -1.73 -39.77 18.27 -2.93 -40.62 18.63 -2.33 2 0 12.15 -999 ? NA NA A 101 >GLN~A 17 -45.25 22.01 -0.63 -44.24 22.94 1.04 -44.74 22.48 0.21 2 0 9.27 -999 ? NA NA A 101 >LEU~A 18 -48.26 15.80 -0.28 -50.08 16.20 -1.44 -49.17 16.00 -0.86 3 0 -5.25 -999 ? NA NA A 101s >ASP~A 19 -43.63 13.87 1.34 -44.27 12.59 -0.27 -43.95 13.23 0.54 2 0 7.49 -999 ? NA NA A 101 >ASN~A 20 -41.96 17.49 4.07 -40.83 16.08 2.97 -41.39 16.78 3.52 2 0 8.46 -999 ? NA NA A 101 >THR~A 21 -46.08 19.01 5.75 -46.44 20.85 4.64 -46.26 19.93 5.19 2 0 -5.70 -999 ? NA NA A 101s >ASP.A 22 -50.06 19.28 8.64 -50.28 21.40 8.55 -50.17 20.34 8.60 2 0 5.52 -999 ? NA NA A 102 >ALA.A 23 -51.08 19.58 3.92 -50.42 20.41 2.79 -50.75 19.99 3.35 2 0 -5.00 -999 ? NA NA A 101s >PHE.A 24 -55.52 16.85 3.49 -57.90 18.17 4.13 -56.71 17.51 3.81 3 0 7.65 -999 ? NA NA A 102 >LEU^A 25 -55.55 19.57 -0.82 -56.51 20.92 -2.30 -56.03 20.24 -1.56 3 0 7.97 -999 ? NA NA A 102 >VAL^A 26 -51.58 21.14 -2.56 -49.44 21.10 -1.92 -50.51 21.12 -2.24 3 0 8.02 -999 ? NA NA A 102 >GLU^A 27 -54.57 22.10 -5.50 -56.49 22.03 -6.31 -55.53 22.07 -5.91 2 0 11.73 -999 ? NA NA A 102 >THR^A 28 -50.47 25.75 -7.65 -48.57 24.82 -8.06 -49.52 25.28 -7.85 2 0 13.56 -999 ? NA NA A 102 >TYR^A 29 -54.25 28.13 -9.00 -56.20 26.25 -8.39 -55.23 27.19 -8.69 3 0 13.90 -999 ? NA NA A 102 >SER^A 30 -50.71 31.47 -11.98 -48.97 30.99 -13.51 -49.84 31.23 -12.74 2 0 19.88 -999 ? NA NA A 102 >ALA^A 31 -52.42 34.86 -11.86 -52.81 35.33 -10.45 -52.61 35.09 -11.16 2 0 18.81 -999 ? NA NA A 102 >GLY.A 32 -50.44 36.41 -14.78 -50.21 35.82 -14.16 -50.32 36.12 -14.47 1 0 23.15 -999 ? NA NA A 102 >ASN.A 33 -45.75 37.50 -13.98 -46.14 39.62 -13.90 -45.95 38.56 -13.94 2 0 25.15 -999 ? NA NA A 102 >THR^A 34 -48.05 36.21 -9.83 -49.17 37.56 -8.50 -48.61 36.88 -9.16 2 0 19.19 -999 ? NA NA A 102 >ASP^A 35 -46.39 32.04 -8.15 -45.05 32.45 -9.63 -45.72 32.25 -8.89 2 0 18.40 -999 ? NA NA A 102 >VAL^A 36 -50.17 31.10 -5.95 -52.20 32.04 -5.89 -51.19 31.57 -5.92 3 0 13.08 -999 ? NA NA A 102 >VAL^A 37 -49.79 28.01 -3.80 -47.91 26.97 -3.36 -48.85 27.49 -3.58 3 0 9.87 -999 ? NA NA A 102 >PHE^A 38 -55.54 26.38 -2.49 -57.98 25.75 -1.24 -56.76 26.07 -1.87 3 0 7.77 -999 ? NA NA A 102 >THR^A 39 -53.19 24.01 0.50 -51.24 24.41 1.54 -52.21 24.21 1.02 2 0 -3.68 -999 ? NA NA A 102s >GLN^A 40 -58.01 21.78 3.76 -59.93 21.00 3.39 -58.97 21.39 3.57 2 0 -7.66 -999 ? NA NA A 102s >ALA^A 41 -54.57 20.56 6.12 -53.26 21.22 6.73 -53.91 20.89 6.43 2 0 -3.60 -999 ? NA NA A 102s >PRO.A 42 -55.44 17.47 9.38 -56.00 19.63 8.75 -55.72 18.55 9.06 3 0 7.60 -999 ? NA NA A 102 >LYS.A 43 -57.41 23.00 11.01 -60.03 20.77 15.36 -58.72 21.89 13.18 2 0 13.16 -999 ? NA NA A 102 >HIS^A 44 -53.87 25.33 8.70 -51.98 24.41 8.58 -52.93 24.87 8.64 3 0 -3.99 -999 ? NA NA A 102s >TYR^A 45 -58.63 25.86 3.41 -60.91 24.39 2.84 -59.77 25.13 3.12 3 0 6.93 -999 ? NA NA A 102 >GLU^A 46 -51.83 27.42 5.20 -51.98 28.95 6.61 -51.90 28.19 5.91 2 0 -5.25 -999 ? NA NA A 102s >LEU^A 47 -53.75 31.67 -0.26 -55.11 31.44 -1.83 -54.43 31.56 -1.05 3 0 9.44 -999 ? NA NA A 102 >LEU^A 48 -47.98 30.82 -0.43 -47.66 29.58 1.32 -47.82 30.20 0.45 3 0 9.06 -999 ? NA NA A 102 >ILE^A 49 -50.36 35.56 -3.05 -51.61 36.07 -3.29 -50.98 35.81 -3.17 3 0 14.20 -999 ? NA NA A 102 >SER^A 50 -45.87 35.95 -4.45 -44.97 33.76 -4.77 -45.42 34.86 -4.61 2 0 15.73 -999 ? NA NA A 102 >ASN.A 51 -45.22 38.92 -7.77 -45.27 39.41 -9.86 -45.25 39.16 -8.81 2 0 22.47 -999 ? NA NA A 102 >LYS.A 52 -40.65 37.40 -8.34 -41.63 32.53 -11.00 -41.14 34.97 -9.67 2 0 21.16 -999 ? NA NA A 102 >HIS.A 53 -41.22 39.54 -12.35 -41.54 37.67 -13.25 -41.38 38.61 -12.80 3 0 25.52 -999 ? NA NA A 102 >ARG.A 54 -45.82 43.55 -10.81 -48.28 41.69 -10.51 -47.05 42.62 -10.66 2 0 23.17 -999 ? NA NA B 103 >ALA.A 55 -44.88 43.78 -5.22 -45.03 45.14 -4.47 -44.95 44.46 -4.85 2 0 17.25 -999 ? NA NA B 103 >VAL.A 56 -48.29 42.11 -5.38 -48.82 40.19 -4.36 -48.55 41.15 -4.87 3 0 17.64 -999 ? NA NA B 103 >LYS~A 57 -51.00 44.76 -5.70 -49.22 46.03 -10.74 -50.11 45.40 -8.22 2 0 23.84 -999 ? NA NA B 103 >ASP~A 58 -54.48 46.38 -2.72 -53.09 47.10 -1.33 -53.78 46.74 -2.03 2 0 16.50 -999 ? NA NA B 103 >ASN~A 59 -57.00 45.37 -7.27 -55.86 44.94 -9.07 -56.43 45.15 -8.17 2 0 24.05 -999 ? NA NA B 103 >GLU~A 60 -52.72 40.38 -8.30 -50.77 40.89 -8.85 -51.75 40.64 -8.58 2 0 21.64 -999 ? NA NA A 102 >LEU~A 61 -54.42 40.86 -2.38 -54.39 39.95 -0.34 -54.40 40.40 -1.36 3 0 16.43 -999 ? C2 EDO B 104 >GLU~A 62 -59.34 42.83 -2.13 -57.83 42.37 -0.63 -58.58 42.60 -1.38 2 0 15.45 -999 ? C2 EDO B 104 >VAL~A 63 -59.36 38.88 -6.76 -59.35 39.47 -8.89 -59.35 39.18 -7.82 3 0 20.52 -999 ? NA NA A 102 >ILE~A 64 -55.68 35.86 -5.56 -54.39 35.52 -5.89 -55.04 35.69 -5.73 3 0 15.65 -999 ? NA NA A 102 >ARG~A 65 -58.90 37.98 0.89 -60.50 37.91 3.52 -59.70 37.94 2.21 2 0 10.54 -999 ? C2 EDO B 104 >GLU~A 66 -63.25 38.22 -2.86 -64.30 37.47 -1.09 -63.77 37.84 -1.97 2 0 15.83 -999 ? C2 EDO B 104 >PHE~A 67 -60.38 31.99 -8.16 -60.30 29.67 -9.81 -60.34 30.83 -8.98 3 0 16.86 -999 ? NA NA A 102 >PHE~A 68 -58.03 30.19 -3.83 -56.13 29.45 -5.82 -57.08 29.82 -4.82 3 0 11.77 -999 ? NA NA A 102 >LEU~A 69 -63.52 32.96 -0.60 -62.78 33.45 1.42 -63.15 33.21 0.41 3 0 14.18 -999 ? NA NA A 102 >LYS~A 70 -65.84 31.16 -3.96 -69.80 32.94 -7.07 -67.82 32.05 -5.51 2 0 22.24 -999 ? NA NA A 102 >ARG~A 71 -65.25 28.80 -8.77 -67.03 30.00 -10.99 -66.14 29.40 -9.88 2 0 21.78 -999 ? NA NA A 102 >LYS~A 72 -62.03 26.10 -3.46 -59.81 24.77 -8.50 -60.92 25.44 -5.98 2 0 14.83 -999 ? NA NA A 102 >ILE.A 73 -62.08 27.99 0.73 -61.15 28.76 1.53 -61.62 28.38 1.13 3 0 10.16 -999 ? NA NA A 102 >ASP~A 74 -65.63 23.67 2.51 -67.45 23.06 3.47 -66.54 23.37 2.99 2 0 14.46 -999 ? NA NA A 102 >LYS~A 75 -66.73 28.27 4.02 -68.18 30.45 -0.33 -67.45 29.36 1.85 2 0 17.10 -999 ? NA NA A 102 >ASP~A 76 -69.81 25.13 5.62 -71.67 24.86 6.50 -70.74 24.99 6.06 2 0 18.68 -999 ? NA NA A 102 >ILE~A 77 -65.23 23.55 7.82 -64.80 22.49 7.05 -65.02 23.02 7.43 3 0 12.29 -999 ? NA NA A 102 >VAL~A 78 -63.90 28.05 7.97 -63.15 29.27 6.17 -63.52 28.66 7.07 3 0 11.60 -999 ? NA NA A 102 >LEU.A 79 -62.57 30.10 11.92 -63.20 28.32 13.17 -62.89 29.21 12.55 3 0 9.22 -999 ? O2 EDO B 104 >MET?A 80 -64.29 33.54 8.76 -64.60 32.85 5.35 -64.44 33.19 7.05 2 0 11.18 -999 ? C2 EDO B 104 >ASP.A 81 -64.67 35.96 12.91 -64.65 34.13 14.02 -64.66 35.05 13.47 2 0 -6.26 -999 ? C2 EDO B 104s >LYS.A 82 -60.25 34.37 12.28 -62.06 34.34 17.30 -61.16 34.35 14.79 2 0 -5.11 -999 ? O2 EDO B 104s >LEU.A 83 -59.26 35.62 7.66 -60.65 34.31 6.50 -59.96 34.96 7.08 3 0 7.50 -999 ? C2 EDO B 104 >ARG^A 84 -52.54 34.77 11.91 -49.53 34.78 11.53 -51.03 34.77 11.72 2 0 8.37 -999 ? NA NA B 103 >THR^A 85 -53.00 37.80 6.44 -54.21 38.56 4.81 -53.60 38.18 5.62 2 0 10.68 -999 ? C2 EDO B 104 >VAL^A 86 -49.25 38.26 6.60 -47.89 37.17 7.92 -48.57 37.72 7.26 3 0 7.45 -999 ? NA NA B 103 >HIS^A 87 -50.07 42.19 4.04 -52.16 42.15 3.94 -51.12 42.17 3.99 3 0 10.14 -999 ? NA NA B 103 >THR^A 88 -44.15 40.96 3.48 -43.32 39.01 4.05 -43.73 39.99 3.77 2 0 9.28 -999 ? NA NA B 103 >ASP.A 89 -40.46 42.34 0.90 -39.48 43.66 -0.43 -39.97 43.00 0.23 2 0 14.39 -999 ? NA NA B 103 >LYS.A 90 -42.88 39.99 -2.01 -38.56 42.28 -3.66 -40.72 41.14 -2.83 2 0 17.62 -999 ? NA NA B 103 >LEU^A 91 -44.07 36.60 0.56 -44.43 34.50 1.18 -44.25 35.55 0.87 3 0 13.42 -999 ? NA NA B 103 >ILE^A 92 -49.72 38.18 0.38 -50.38 39.25 0.07 -50.05 38.71 0.23 3 0 13.49 -999 ? NA NA B 103 >GLU^A 93 -47.31 34.07 3.83 -45.78 33.78 5.24 -46.54 33.92 4.53 2 0 11.05 -999 ? NA NA B 103 >ILE^A 94 -54.56 34.47 3.08 -55.47 35.45 2.49 -55.02 34.96 2.78 3 0 11.11 -999 ? NA NA A 102 >SER^A 95 -54.46 31.50 6.70 -52.36 31.56 7.72 -53.41 31.53 7.21 2 0 7.99 -999 ? NA NA A 102 >PHE^A 96 -58.44 30.82 4.41 -58.04 32.44 2.10 -58.24 31.63 3.25 3 0 9.17 -999 ? NA NA A 102 >PRO^A 97 -57.93 30.33 11.37 -58.50 28.88 9.69 -58.21 29.61 10.53 3 0 8.56 -999 ? O2 EDO B 104 >THR.A 98 -61.20 25.54 10.11 -60.37 24.45 8.37 -60.79 24.99 9.24 2 0 8.16 -999 ? NA NA A 102 >THR.A 99 -63.26 23.61 12.61 -65.34 23.91 12.14 -64.30 23.76 12.38 2 0 14.33 -999 ? NA NA A 102 >VAL.A 100 -62.07 20.21 11.38 -63.61 19.58 9.82 -62.84 19.90 10.60 3 0 12.18 -999 ? NA NA A 102 >ALA.B 0 -62.18 62.06 9.71 -62.20 60.79 8.82 -62.19 61.43 9.27 2 0 21.63 -999 ? O1 EDO B 104 >MET?B 1 -59.29 60.68 11.82 -57.08 57.28 12.20 -58.18 58.98 12.01 2 0 17.46 -999 ? O1 EDO B 104 >LYS.B 2 -57.46 62.10 14.85 -61.20 66.19 16.33 -59.33 64.15 15.59 2 0 26.14 -999 ? O1 EDO B 104 >LEU.B 3 -53.47 59.76 16.06 -53.00 57.68 15.91 -53.23 58.72 15.98 3 0 17.63 -999 ? NA NA B 102 >ILE^B 4 -55.55 62.09 21.07 -56.44 62.55 21.81 -55.99 62.32 21.44 3 0 21.84 -999 ? NA NA B 102 >ASN^B 5 -50.14 61.49 22.59 -48.38 60.51 23.31 -49.26 61.00 22.95 2 0 15.90 -999 ? NA NA B 102 >THR.B 6 -52.65 58.78 25.57 -54.12 57.44 24.65 -53.38 58.11 25.11 2 0 17.99 -999 ? NA NA B 102 >THR~B 7 -49.20 57.87 26.94 -47.25 57.77 26.04 -48.22 57.82 26.49 2 0 14.16 -999 ? NA NA B 102 >TRP~B 8 -51.57 61.81 28.44 -53.84 63.63 31.12 -52.70 62.72 29.78 3 0 21.88 -999 ? NA NA B 101 >THR~B 9 -52.56 58.00 31.32 -54.19 58.92 30.28 -53.38 58.46 30.80 2 0 20.73 -999 ? NA NA B 101 >HIS~B 10 -52.49 54.05 28.36 -54.43 54.28 27.62 -53.46 54.17 27.99 3 0 17.25 -999 ? NA NA B 102 >GLN~B 11 -47.70 57.02 33.31 -46.02 57.11 32.02 -46.86 57.07 32.67 2 0 13.70 -999 ? NA NA B 101 >GLU~B 12 -49.89 49.73 35.74 -51.32 48.16 36.05 -50.61 48.95 35.89 2 0 16.47 -999 ? NA NA B 101 >LEU~B 13 -49.76 49.73 29.34 -49.81 48.48 27.54 -49.79 49.10 28.44 3 0 12.97 -999 ? NA NA B 101 >VAL~B 14 -45.81 51.81 29.38 -45.48 53.93 28.83 -45.65 52.87 29.10 3 0 10.22 -999 ? NA NA B 101 >ASN~B 15 -43.71 51.36 33.71 -43.22 53.43 33.55 -43.46 52.39 33.63 2 0 10.13 -999 ? NA NA B 101 >ASN~B 16 -45.95 46.49 32.20 -45.87 44.51 32.97 -45.91 45.50 32.59 2 0 10.68 -999 ? NA NA B 101 >GLN~B 17 -45.46 47.14 27.18 -45.49 45.01 26.82 -45.47 46.08 27.00 2 0 9.08 -999 ? NA NA B 101 >LEU~B 18 -40.01 50.55 29.67 -40.24 52.40 28.46 -40.13 51.48 29.06 3 0 -5.07 -999 ? NA NA B 101s >ASP~B 19 -40.14 47.09 33.71 -39.97 48.97 34.66 -40.06 48.03 34.19 2 0 7.35 -999 ? NA NA B 101 >ASN~B 20 -41.29 43.01 31.40 -41.42 43.05 33.53 -41.36 43.03 32.47 2 0 8.45 -999 ? NA NA B 101 >THR~B 21 -39.15 43.70 27.17 -41.10 44.41 26.36 -40.13 44.06 26.76 2 0 -5.59 -999 ? NA NA B 101s >ASP.B 22 -35.90 44.27 23.56 -37.35 43.90 21.98 -36.63 44.08 22.77 2 0 5.20 -999 ? NA NA B 102 >ALA.B 23 -38.56 48.28 24.13 -40.10 48.44 24.30 -39.33 48.36 24.22 2 0 -4.97 -999 ? NA NA B 102s >PHE.B 24 -34.99 52.07 23.62 -34.16 52.47 20.90 -34.58 52.27 22.26 3 0 7.76 -999 ? NA NA B 102 >LEU^B 25 -39.27 54.48 22.75 -40.54 55.47 21.15 -39.90 54.98 21.95 3 0 7.86 -999 ? NA NA B 102 >VAL^B 26 -43.35 52.88 24.56 -43.86 51.08 25.72 -43.61 51.98 25.14 3 0 8.07 -999 ? NA NA B 102 >GLU^B 27 -44.61 57.04 22.86 -43.89 58.38 21.37 -44.25 57.71 22.12 2 0 11.66 -999 ? NA NA B 102 >THR^B 28 -49.93 54.78 23.39 -50.34 54.10 25.40 -50.14 54.44 24.39 2 0 13.60 -999 ? NA NA B 102 >TYR^B 29 -50.65 57.53 19.73 -48.10 58.73 19.62 -49.37 58.13 19.67 3 0 14.12 -999 ? NA NA B 102 >SER^B 30 -56.24 56.47 20.47 -57.31 55.85 22.49 -56.77 56.16 21.48 2 0 17.63 -999 ? O1 EDO B 104 >ALA^B 31 -58.21 57.28 17.31 -57.64 56.87 15.90 -57.93 57.07 16.60 2 0 16.84 -999 ? O1 EDO B 104 >GLY.B 32 -61.77 57.02 18.61 -61.06 56.66 18.85 -61.42 56.84 18.73 1 0 17.47 -999 ? O1 EDO B 104 >ASN.B 33 -63.57 52.73 20.22 -64.92 52.41 18.63 -64.25 52.57 19.43 2 0 14.00 -999 ? O1 EDO B 104 >THR^B 34 -59.14 52.29 17.97 -58.62 51.98 15.93 -58.88 52.14 16.95 2 0 11.91 -999 ? O1 EDO B 104 >ASP^B 35 -56.05 50.80 21.46 -57.46 51.34 22.98 -56.76 51.07 22.22 2 0 14.04 -999 ? O1 EDO B 104 >VAL^B 36 -52.45 52.17 19.09 -52.00 53.40 17.35 -52.23 52.79 18.22 3 0 13.32 -999 ? NA NA B 102 >VAL^B 37 -49.25 51.06 20.84 -49.04 49.74 22.51 -49.15 50.40 21.67 3 0 9.81 -999 ? NA NA B 102 >PHE^B 38 -44.60 54.03 18.08 -42.27 54.75 16.69 -43.43 54.39 17.38 3 0 7.91 -999 ? NA NA B 102 >THR^B 39 -42.58 50.84 20.45 -43.24 48.84 21.22 -42.91 49.84 20.84 2 0 -3.90 -999 ? NA NA B 102s >GLN^B 40 -36.99 52.35 18.50 -35.88 54.11 18.13 -36.43 53.23 18.31 2 0 -7.88 -999 ? NA NA B 102s >ALA^B 41 -36.25 48.53 20.75 -36.78 47.15 20.89 -36.52 47.84 20.82 2 0 -3.59 -999 ? NA NA B 102s >PRO.B 42 -32.12 47.44 21.70 -33.35 47.89 19.85 -32.73 47.66 20.78 3 0 7.43 -999 ? NA NA B 102 >LYS.B 43 -33.31 46.29 15.86 -28.09 44.66 14.70 -30.70 45.48 15.28 2 0 9.88 -999 ? NA NA C 102 >HIS^B 44 -37.85 45.08 16.83 -38.27 44.18 18.68 -38.06 44.63 17.76 3 0 -3.89 -999 ? NA NA B 102s >TYR^B 45 -39.31 51.78 15.03 -37.53 53.90 15.03 -38.42 52.84 15.03 3 0 7.06 -999 ? NA NA B 102 >GLU^B 46 -42.56 45.85 17.53 -42.49 44.51 15.80 -42.53 45.18 16.67 2 0 -5.13 -999 ? NA NA B 103s >LEU^B 47 -47.43 50.12 14.51 -47.74 52.30 14.35 -47.59 51.21 14.43 3 0 9.52 -999 ? NA NA B 103 >LEU^B 48 -50.04 46.99 18.81 -48.22 45.74 18.77 -49.13 46.36 18.79 3 0 8.38 -999 ? NA NA B 103 >ILE^B 49 -53.44 49.39 14.65 -53.32 50.29 13.65 -53.38 49.84 14.15 3 0 11.10 -999 ? NA NA B 103 >SER^B 50 -56.58 47.22 17.51 -55.74 47.32 19.76 -56.16 47.27 18.64 2 0 9.49 -999 ? O1 EDO B 104 >ASN.B 51 -60.97 48.45 16.92 -62.69 49.61 17.38 -61.83 49.03 17.15 2 0 10.35 -999 ? O1 EDO B 104 >LYS.B 52 -62.36 45.80 20.66 -60.30 44.99 26.07 -61.33 45.40 23.37 2 0 12.38 -999 ? O1 EDO B 104 >HIS.B 53 -65.74 48.73 20.88 -65.45 49.08 22.93 -65.60 48.91 21.91 3 0 12.91 -999 ? O1 EDO B 104 >ARG.B 54 -65.52 50.25 14.19 -62.96 51.88 13.71 -64.24 51.06 13.95 2 0 12.29 -999 ? O1 EDO B 104 >ALA.B 55 -62.77 45.75 12.53 -63.14 45.13 11.14 -62.95 45.44 11.84 2 0 7.17 -999 ? O1 EDO B 104 >VAL.B 56 -59.89 48.24 12.00 -57.94 48.63 12.97 -58.92 48.43 12.49 3 0 8.58 -999 ? O1 EDO B 104 >LYS~B 57 -60.65 50.02 8.69 -65.48 51.92 10.76 -63.06 50.97 9.73 2 0 13.81 -999 ? O1 EDO B 104 >ASP~B 58 -58.46 49.85 4.26 -59.28 47.89 3.97 -58.87 48.87 4.11 2 0 13.24 -999 ? O1 EDO B 104 >ASN~B 59 -59.33 54.92 5.73 -58.75 57.00 5.87 -59.04 55.96 5.80 2 0 19.03 -999 ? O1 EDO B 104 >GLU~B 60 -59.52 53.56 11.00 -60.21 52.62 12.75 -59.86 53.09 11.87 2 0 12.64 -999 ? O1 EDO B 104 >LEU~B 61 -54.62 50.21 8.18 -52.86 48.75 8.07 -53.74 49.48 8.13 3 0 11.82 -999 ? NA NA B 103 >GLU~B 62 -53.08 54.14 3.82 -52.21 52.22 3.44 -52.65 53.18 3.63 2 0 15.10 -999 ? NA NA B 103 >VAL~B 63 -53.37 57.00 8.06 -55.02 58.42 8.46 -54.19 57.71 8.26 3 0 18.31 -999 ? NA NA B 103 >ILE~B 64 -52.46 54.55 12.23 -53.10 54.10 13.36 -52.78 54.32 12.80 3 0 14.18 -999 ? NA NA B 103 >ARG~B 65 -47.82 50.87 6.98 -50.11 51.02 4.95 -48.97 50.95 5.97 2 0 12.52 -999 ? NA NA B 103 >GLU~B 66 -48.30 56.84 4.83 -48.20 54.70 4.60 -48.25 55.77 4.71 2 0 15.09 -999 ? NA NA B 103 >PHE~B 67 -48.93 60.33 12.47 -48.17 61.87 14.74 -48.55 61.10 13.61 3 0 17.02 -999 ? NA NA B 102 >PHE~B 68 -46.77 55.90 14.22 -48.40 56.35 16.51 -47.59 56.13 15.36 3 0 12.13 -999 ? NA NA B 102 >LEU~B 69 -43.67 55.85 7.82 -43.16 53.78 7.45 -43.42 54.81 7.64 3 0 13.78 -999 ? NA NA B 103 >LYS~B 70 -43.53 60.26 8.45 -45.73 64.83 5.44 -44.63 62.54 6.95 2 0 22.94 -999 ? NA NA B 102 >ARG~B 71 -44.70 64.57 12.00 -46.58 66.36 10.34 -45.64 65.47 11.17 2 0 21.89 -999 ? NA NA B 102 >LYS~B 72 -41.90 58.96 14.51 -44.62 60.78 18.92 -43.26 59.87 16.72 2 0 14.01 -999 ? NA NA B 102 >ILE.B 73 -40.39 55.31 12.03 -40.92 54.05 11.73 -40.66 54.68 11.88 3 0 10.40 -999 ? NA NA B 102 >ASP.B 74 -34.84 56.89 13.02 -33.00 57.73 12.37 -33.92 57.31 12.70 2 0 14.25 -999 ? NA NA B 102 >LYS.B 75 -35.81 56.51 8.40 -38.52 59.06 6.41 -37.17 57.79 7.40 2 0 17.44 -999 ? NA NA B 102 >ASP.B 76 -31.14 57.37 9.08 -31.19 59.27 8.30 -31.16 58.32 8.69 2 0 18.42 -999 ? NA NA B 102 >ILE.B 77 -31.91 53.15 11.90 -31.94 53.67 13.14 -31.93 53.41 12.52 3 0 12.15 -999 ? NA NA B 102 >VAL.B 78 -35.39 51.64 9.12 -37.38 52.37 8.55 -36.38 52.01 8.84 3 0 12.05 -999 ? NA NA B 102 >LEU~B 79 -34.61 47.32 7.34 -32.42 47.18 7.84 -33.52 47.25 7.59 3 0 13.51 -999 ? NA NA B 102 >MET?B 80 -38.08 49.35 4.42 -39.73 51.97 5.61 -38.90 50.66 5.01 2 0 13.39 -999 ? NA NA B 103 >ASP~B 81 -36.58 45.90 1.34 -36.21 47.59 0.16 -36.40 46.74 0.75 2 0 16.45 -999 ? NA NA B 103 >LYS~B 82 -38.11 44.21 5.56 -32.26 42.59 6.18 -35.19 43.40 5.87 2 0 14.77 -999 ? NA NA B 103 >LEU~B 83 -42.38 46.69 6.08 -41.86 48.79 6.78 -42.12 47.74 6.43 3 0 8.99 -999 ? NA NA B 103 >ARG^B 84 -43.20 39.63 9.73 -44.46 36.87 9.68 -43.83 38.25 9.70 2 0 -6.05 -999 ? NA NA B 103s >THR^B 85 -47.71 43.46 8.54 -48.85 45.21 7.82 -48.28 44.33 8.18 2 0 6.49 -999 ? NA NA B 103 >VAL^B 86 -49.79 40.79 10.22 -49.07 39.08 11.47 -49.43 39.94 10.84 3 0 -4.70 -999 ? NA NA B 103s >HIS^B 87 -55.30 42.64 8.39 -57.33 43.19 8.45 -56.32 42.91 8.42 3 0 7.53 -999 ? O1 EDO B 104 >THR.B 88 -56.46 40.12 11.57 -55.78 39.22 13.44 -56.12 39.67 12.51 2 0 -3.76 -999 ? O2 EDO B 104s >ASP.B 89 -61.19 41.48 11.76 -61.81 40.88 9.87 -61.50 41.18 10.81 2 0 -5.46 -999 ? O1 EDO B 104s >LYS.B 90 -59.38 43.64 15.15 -64.92 42.57 17.99 -62.15 43.10 16.57 2 0 -6.75 -999 ? C1 EDO B 104s >LEU^B 91 -55.06 42.47 16.44 -53.29 42.68 17.81 -54.18 42.57 17.12 3 0 6.24 -999 ? O1 EDO B 104 >ILE^B 92 -53.15 45.70 12.09 -53.46 45.98 10.63 -53.30 45.84 11.36 3 0 8.64 -999 ? NA NA B 103 >GLU^B 93 -49.57 42.54 15.78 -49.51 40.47 16.34 -49.54 41.51 16.06 2 0 -5.72 -999 ? NA NA B 103s >ILE^B 94 -46.85 47.46 11.13 -47.39 48.31 10.26 -47.12 47.89 10.69 3 0 6.25 -999 ? NA NA B 103 >SER^B 95 -42.88 45.43 12.40 -43.32 43.22 13.34 -43.10 44.33 12.87 2 0 -2.68 -999 ? NA NA B 103s >PHE^B 96 -41.87 49.76 11.09 -44.51 50.71 10.98 -43.19 50.23 11.03 3 0 8.61 -999 ? NA NA B 103 >PRO^B 97 -37.80 44.28 10.27 -37.42 46.32 11.22 -37.61 45.30 10.75 3 0 8.78 -999 ? NA NA B 103 >THR.B 98 -33.79 48.61 11.87 -34.58 49.68 13.64 -34.19 49.15 12.75 2 0 8.22 -999 ? NA NA B 102 >THR.B 99 -30.05 48.32 11.17 -29.44 50.02 9.99 -29.75 49.17 10.58 2 0 14.40 -999 ? NA NA B 102 >VAL.B 100 -29.27 48.82 14.85 -27.64 50.23 15.40 -28.45 49.53 15.12 3 0 10.44 -999 ? NA NA C 102 >ALA.C 0 -12.11 58.66 -4.19 -11.19 57.46 -4.45 -11.65 58.06 -4.32 2 0 28.61 -999 ? NA NA C 102 >MET?C 1 -13.90 57.52 -1.12 -15.31 55.31 1.31 -14.61 56.41 0.10 2 0 21.60 -999 ? NA NA C 102 >LYS.C 2 -13.10 57.81 2.51 -10.22 54.30 3.54 -11.66 56.06 3.03 2 0 21.06 -999 ? NA NA C 102 >LEU^C 3 -14.49 56.35 6.76 -15.22 54.44 5.90 -14.85 55.40 6.33 3 0 17.55 -999 ? NA NA C 102 >ILE^C 4 -17.06 61.69 6.53 -17.20 62.96 5.83 -17.13 62.32 6.18 3 0 21.70 -999 ? NA NA C 102 >ASN^C 5 -16.16 60.69 12.15 -16.77 60.03 14.12 -16.47 60.36 13.13 2 0 15.60 -999 ? NA NA C 102 >THR.C 6 -20.80 61.60 11.31 -21.63 60.57 9.57 -21.21 61.09 10.44 2 0 18.08 -999 ? NA NA C 102 >THR~C 7 -21.39 60.74 14.93 -20.22 59.54 16.30 -20.80 60.14 15.61 2 0 14.05 -999 ? NA NA C 102 >TRP~C 8 -20.19 65.51 13.40 -22.36 68.65 12.38 -21.27 67.08 12.89 3 0 21.87 -999 ? NA NA C 101 >THR~C 9 -25.08 64.50 13.45 -24.28 64.40 11.40 -24.68 64.45 12.43 2 0 20.80 -999 ? NA NA C 102 >HIS~C 10 -26.35 60.12 12.74 -26.44 60.29 10.64 -26.39 60.21 11.69 3 0 17.71 -999 ? NA NA C 102 >GLN~C 11 -25.24 63.79 19.25 -23.70 62.57 20.09 -24.47 63.18 19.67 2 0 13.78 -999 ? NA NA C 101 >GLU~C 12 -32.65 59.88 18.51 -34.09 60.93 19.62 -33.37 60.40 19.07 2 0 14.65 -999 ? NA NA B 102 >LEU~C 13 -28.52 56.92 16.10 -28.57 55.13 14.92 -28.55 56.03 15.51 3 0 13.45 -999 ? NA NA C 101 >VAL~C 14 -25.80 57.10 19.54 -23.91 58.20 19.41 -24.86 57.65 19.47 3 0 10.32 -999 ? NA NA C 101 >ASN~C 15 -28.00 59.01 23.42 -26.48 60.47 23.59 -27.24 59.74 23.50 2 0 10.59 -999 ? NA NA C 101 >ASN~C 16 -31.22 55.14 21.08 -32.75 56.65 21.06 -31.98 55.89 21.07 2 0 11.78 -999 ? NA NA B 102 >GLN~C 17 -27.53 52.45 18.93 -28.57 50.62 18.87 -28.05 51.53 18.90 2 0 9.29 -999 ? NA NA C 101 >LEU~C 18 -24.61 54.92 24.69 -22.71 55.62 23.93 -23.66 55.27 24.31 3 0 -5.37 -999 ? NA NA C 101s >ASP~C 19 -29.27 54.77 27.10 -28.42 56.71 27.18 -28.84 55.74 27.14 2 0 7.29 -999 ? NA NA C 101 >ASN~C 20 -31.18 50.77 25.07 -32.25 52.38 25.93 -31.72 51.57 25.50 2 0 6.96 -999 ? NA NA B 101 >THR~C 21 -27.19 48.05 24.73 -26.94 48.57 22.59 -27.07 48.31 23.66 2 0 -5.67 -999 ? NA NA C 101s >ASP.C 22 -23.43 45.22 26.10 -23.22 44.33 24.10 -23.32 44.77 25.10 2 0 5.28 -999 ? NA NA C 102 >ALA.C 23 -22.06 49.24 23.80 -22.49 49.87 22.42 -22.28 49.56 23.11 2 0 -5.02 -999 ? NA NA C 102s >PHE.C 24 -17.83 50.76 26.44 -15.73 49.08 25.56 -16.78 49.92 26.00 3 0 7.61 -999 ? NA NA C 101 >LEU^C 25 -17.24 53.03 21.97 -15.99 53.41 20.17 -16.61 53.22 21.07 3 0 7.98 -999 ? NA NA C 102 >VAL^C 26 -21.08 53.99 19.39 -23.17 53.47 19.64 -22.13 53.73 19.51 3 0 7.97 -999 ? NA NA C 102 >GLU^C 27 -17.79 56.66 17.26 -15.68 56.51 17.28 -16.73 56.59 17.27 2 0 11.71 -999 ? NA NA C 102 >THR^C 28 -21.51 56.48 12.76 -23.32 57.55 13.28 -22.42 57.01 13.02 2 0 13.83 -999 ? NA NA C 102 >TYR^C 29 -17.42 56.36 10.48 -15.68 56.54 12.62 -16.55 56.45 11.55 3 0 13.99 -999 ? NA NA C 102 >SER^C 30 -20.55 57.60 5.90 -20.06 59.90 5.21 -20.30 58.75 5.55 2 0 20.44 -999 ? NA NA C 102 >ALA^C 31 -18.61 55.85 3.15 -18.31 54.37 3.34 -18.46 55.11 3.25 2 0 18.92 -999 ? NA NA C 102 >GLY.C 32 -20.11 57.73 0.22 -20.39 57.50 1.04 -20.25 57.62 0.63 1 0 23.19 -999 ? NA NA C 102 >ASN.C 33 -24.82 57.15 -0.77 -24.80 55.55 -2.23 -24.81 56.35 -1.50 2 0 24.87 -999 ? NA NA C 102 >THR^C 34 -23.17 53.76 2.34 -22.24 51.82 1.85 -22.70 52.79 2.09 2 0 19.41 -999 ? NA NA C 102 >ASP^C 35 -25.15 54.47 6.69 -26.23 55.76 5.43 -25.69 55.11 6.06 2 0 18.76 -999 ? NA NA C 102 >VAL^C 36 -21.71 52.52 8.84 -19.58 52.14 8.25 -20.64 52.33 8.55 3 0 13.29 -999 ? NA NA C 102 >VAL^C 37 -22.42 52.13 12.53 -24.40 52.14 13.47 -23.41 52.13 13.00 3 0 10.04 -999 ? NA NA C 102 >PHE^C 38 -16.85 51.37 14.99 -14.56 50.54 16.39 -15.71 50.95 15.69 3 0 7.97 -999 ? NA NA C 102 >THR^C 39 -19.58 49.96 18.20 -21.62 49.19 18.25 -20.60 49.57 18.23 2 0 -4.03 -999 ? NA NA C 102s >GLN^C 40 -15.10 48.05 21.94 -13.31 48.89 22.73 -14.21 48.47 22.34 2 0 -7.71 -999 ? NA NA C 102s >ALA^C 41 -18.88 46.52 24.06 -20.13 45.78 23.79 -19.50 46.15 23.93 2 0 -3.55 -999 ? NA NA C 102s >PRO.C 42 -18.31 45.20 28.38 -17.62 44.68 26.28 -17.97 44.94 27.33 3 0 7.46 -999 ? NA NA C 102 >LYS.C 43 -16.26 41.14 24.31 -14.93 39.80 29.09 -15.59 40.47 26.70 2 0 11.98 -999 ? NA NA C 102 >HIS^C 44 -19.55 42.15 21.10 -21.39 42.72 21.97 -20.47 42.44 21.53 3 0 -3.87 -999 ? NA NA C 102s >TYR^C 45 -14.31 46.21 18.32 -12.00 47.17 19.64 -13.16 46.69 18.98 3 0 7.03 -999 ? NA NA C 102 >GLU^C 46 -21.25 44.40 17.31 -21.09 42.33 16.78 -21.17 43.37 17.04 2 0 -5.20 -999 ? NA NA C 102s >LEU^C 47 -18.52 46.90 11.23 -16.92 48.37 10.83 -17.72 47.64 11.03 3 0 9.64 -999 ? NA NA C 102 >LEU^C 48 -24.24 47.84 11.27 -24.71 46.54 12.96 -24.48 47.19 12.11 3 0 9.34 -999 ? NA NA C 102 >ILE^C 49 -21.39 47.88 6.25 -20.09 47.77 5.83 -20.74 47.82 6.04 3 0 14.34 -999 ? NA NA C 102 >SER^C 50 -25.71 49.24 4.82 -26.95 50.49 6.43 -26.33 49.87 5.63 2 0 16.07 -999 ? NA NA C 102 >ASN.C 51 -26.14 50.82 0.65 -26.09 52.41 -0.69 -26.12 51.61 -0.02 2 0 22.71 -999 ? NA NA C 102 >LYS.C 52 -30.62 52.17 1.35 -30.25 56.23 4.88 -30.43 54.20 3.11 2 0 19.56 -999 ? NA NA B 102 >HIS.C 53 -30.31 54.83 -2.11 -30.66 56.46 -0.83 -30.48 55.64 -1.47 3 0 24.35 -999 ? NA NA B 102 >ARG.C 54 -24.87 51.46 -4.90 -22.61 51.72 -2.76 -23.74 51.59 -3.83 2 0 23.83 -999 ? NA NA C 102 >ALA.C 55 -26.01 46.54 -3.00 -25.67 45.48 -4.12 -25.84 46.01 -3.56 2 0 25.02 -999 ? NA NA C 102 >VAL.C 56 -22.90 47.03 -0.82 -22.39 47.35 1.28 -22.65 47.19 0.23 3 0 20.22 -999 ? NA NA C 102 >LYS~C 57 -19.97 46.13 -3.14 -21.20 50.78 -7.06 -20.58 48.46 -5.10 2 0 27.74 -999 ? NA NA C 102 >ASP~C 58 -16.82 42.36 -3.07 -18.46 41.14 -3.68 -17.64 41.75 -3.37 2 0 24.48 -999 ? NA NA C 102 >ASN~C 59 -13.82 46.33 -3.95 -12.87 44.60 -4.77 -13.35 45.46 -4.36 2 0 26.07 -999 ? NA NA C 102 >GLU~C 60 -18.57 49.94 -0.14 -20.22 50.93 -1.16 -19.40 50.44 -0.65 2 0 21.96 -999 ? NA NA C 102 >LEU~C 61 -17.37 44.84 1.75 -17.48 43.18 3.18 -17.43 44.01 2.46 3 0 18.10 -999 ? NA NA C 102 >GLU~C 62 -12.37 43.70 0.41 -12.01 42.63 2.21 -12.19 43.17 1.31 2 0 20.04 -999 ? NA NA C 102 >VAL~C 63 -12.05 49.31 2.15 -12.04 50.95 0.65 -12.05 50.13 1.40 3 0 20.88 -999 ? NA NA C 102 >ILE~C 64 -15.92 49.74 5.16 -17.26 50.26 5.25 -16.59 50.00 5.20 3 0 15.93 -999 ? NA NA C 102 >ARG~C 65 -13.44 42.77 7.30 -12.79 41.86 4.48 -13.11 42.32 5.89 2 0 17.86 -999 ? NA NA C 102 >GLU~C 66 -8.63 45.82 4.87 -8.39 44.35 6.50 -8.51 45.09 5.69 2 0 18.11 -999 ? NA NA C 102 >PHE~C 67 -11.19 53.41 7.97 -11.60 55.67 9.60 -11.39 54.54 8.78 3 0 16.68 -999 ? NA NA C 102 >PHE~C 68 -13.95 50.56 11.14 -15.77 52.66 10.87 -14.86 51.61 11.01 3 0 11.97 -999 ? NA NA C 102 >LEU~C 69 -8.78 45.96 10.48 -9.74 44.05 10.99 -9.26 45.00 10.73 3 0 14.42 -999 ? NA NA C 102 >LYS~C 70 -6.17 49.69 10.86 -2.00 52.42 7.82 -4.09 51.05 9.34 2 0 22.81 -999 ? NA NA C 102 >ARG~C 71 -7.15 55.35 9.66 -5.49 55.49 7.03 -6.32 55.42 8.34 2 0 21.81 -999 ? NA NA C 102 >LYS~C 72 -10.25 52.01 15.10 -13.08 56.23 15.74 -11.66 54.12 15.42 2 0 13.12 -999 ? NA NA C 102 >ILE.C 73 -10.55 47.31 15.48 -11.44 46.40 15.02 -10.99 46.86 15.25 3 0 10.37 -999 ? NA NA C 102 >ASP~C 74 -7.16 47.40 20.25 -5.29 46.87 21.16 -6.22 47.14 20.71 2 0 14.81 -999 ? NA NA C 102 >LYS~C 75 -6.24 43.91 16.91 -4.31 46.19 13.08 -5.28 45.05 15.00 2 0 17.29 -999 ? NA NA C 102 >ASP~C 76 -3.54 43.78 20.90 -1.53 43.41 20.70 -2.53 43.59 20.80 2 0 18.71 -999 ? NA NA C 102 >ILE~C 77 -8.41 43.12 22.84 -8.85 44.35 23.37 -8.63 43.74 23.11 3 0 11.99 -999 ? NA NA C 102 >VAL~C 78 -9.53 40.61 18.96 -9.85 41.32 16.84 -9.69 40.97 17.90 3 0 11.77 -999 ? NA NA C 102 >LEU.C 79 -11.06 36.04 19.15 -11.04 35.05 21.08 -11.05 35.55 20.12 3 0 13.84 -999 ? NA NA C 102 >MET?C 80 -8.95 37.31 14.85 -8.22 40.56 13.82 -8.59 38.93 14.33 2 0 14.54 -999 ? NA NA C 102 >ASP.C 81 -8.92 32.54 13.87 -8.68 31.80 15.87 -8.80 32.17 14.87 2 0 18.75 -999 ? NA NA C 102 >LYS.C 82 -13.31 34.12 15.34 -12.25 29.19 16.47 -12.78 31.66 15.91 2 0 18.97 -999 ? NA NA C 102 >LEU.C 83 -13.85 37.77 12.11 -12.24 39.17 12.51 -13.05 38.47 12.31 3 0 13.02 -999 ? NA NA C 102 >ARG^C 84 -21.28 35.12 13.86 -24.14 34.26 13.11 -22.71 34.69 13.48 2 0 14.39 -999 ? NA NA C 102 >THR^C 85 -19.60 38.24 8.86 -18.31 39.10 7.31 -18.96 38.67 8.08 2 0 14.80 -999 ? NA NA C 102 >VAL^C 86 -23.36 38.12 8.11 -24.92 37.70 9.60 -24.14 37.91 8.86 3 0 14.60 -999 ? NA NA C 102 >HIS^C 87 -21.80 39.01 3.14 -19.87 39.73 2.75 -20.84 39.37 2.95 3 0 18.57 -999 ? NA NA C 102 >THR^C 88 -27.22 40.19 2.90 -28.62 40.57 4.51 -27.92 40.38 3.70 2 0 18.75 -999 ? NA NA C 102 >ASP.C 89 -28.31 42.37 -1.43 -27.99 41.00 -3.02 -28.15 41.69 -2.22 2 0 23.49 -999 ? NA NA B 103 >LYS.C 90 -28.07 45.72 1.31 -32.58 47.75 -2.49 -30.32 46.73 -0.59 2 0 20.64 -999 ? NA NA B 103 >LEU^C 91 -27.85 44.87 5.71 -27.95 45.17 7.92 -27.90 45.02 6.81 3 0 15.60 -999 ? NA NA C 102 >ILE^C 92 -22.16 43.63 5.30 -21.32 43.32 4.30 -21.74 43.48 4.80 3 0 15.76 -999 ? NA NA C 102 >GLU^C 93 -25.23 42.79 10.33 -26.80 41.57 11.05 -26.02 42.18 10.69 2 0 12.27 -999 ? NA NA C 102 >ILE^C 94 -17.95 42.58 10.47 -16.96 42.78 9.57 -17.45 42.68 10.02 3 0 11.08 -999 ? NA NA C 102 >SER^C 95 -18.64 40.94 14.76 -20.85 39.96 15.00 -19.74 40.45 14.88 2 0 8.10 -999 ? NA NA C 102 >PHE^C 96 -14.34 43.02 14.58 -14.61 44.15 11.99 -14.47 43.59 13.29 3 0 9.26 -999 ? NA NA C 102 >PRO^C 97 -15.52 37.17 17.90 -15.00 39.23 18.68 -15.26 38.20 18.29 3 0 9.41 -999 ? NA NA C 102 >THR.C 98 -12.46 40.32 21.92 -13.10 42.42 22.02 -12.78 41.37 21.97 2 0 8.04 -999 ? NA NA C 102 >THR.C 99 -10.81 38.91 25.03 -8.69 38.88 24.56 -9.75 38.90 24.80 2 0 14.11 -999 ? NA NA C 102 >VAL.C 100 -11.73 41.92 27.07 -10.33 43.42 27.86 -11.03 42.67 27.47 3 0 12.03 -999 ? NA NA C 102 >LEU.D 3 -18.40 20.87 -8.55 -17.92 22.52 -7.08 -18.16 21.69 -7.82 3 0 33.83 -999 ? NA NA A 101 >ILE^D 4 -18.07 14.82 -8.19 -16.68 15.21 -8.51 -17.37 15.01 -8.35 3 0 34.26 -999 ? NA NA A 101 >ASN^D 5 -23.09 13.86 -6.51 -24.86 13.74 -5.28 -23.98 13.80 -5.90 2 0 26.24 -999 ? NA NA A 101 >THR.D 6 -20.60 12.48 -2.70 -19.01 13.86 -2.16 -19.81 13.17 -2.43 2 0 30.92 -999 ? NA NA A 101 >THR.D 7 -23.94 11.69 -0.95 -25.97 12.46 -1.18 -24.96 12.08 -1.07 2 0 24.09 -999 ? NA NA A 101 >TRP.D 8 -21.92 5.32 -2.84 -19.16 7.57 -4.51 -20.54 6.44 -3.68 3 0 31.18 -999 ? NA NA A 101 >THR.D 9 -20.80 7.47 0.74 -19.02 8.72 0.30 -19.91 8.09 0.52 2 0 31.24 -999 ? NA NA A 101 >HIS.D 10 -20.58 11.86 3.20 -18.67 12.56 2.67 -19.62 12.21 2.94 3 0 29.80 -999 ? NA NA A 101 >GLN~D 11 -25.86 6.21 2.84 -27.18 7.66 1.89 -26.52 6.93 2.36 2 0 23.59 -999 ? NA NA A 101 >GLU~D 12 -22.30 7.63 8.30 -20.47 7.40 9.38 -21.38 7.52 8.84 2 0 30.32 -999 ? NA NA A 101 >LEU~D 13 -22.69 12.30 7.85 -20.87 12.12 9.15 -21.78 12.21 8.50 3 0 27.93 -999 ? NA NA A 101 >VAL~D 14 -27.02 12.26 5.41 -27.50 11.94 3.26 -27.26 12.10 4.34 3 0 22.22 -999 ? NA NA A 101 >ASN~D 15 -29.28 8.77 7.99 -29.81 7.48 6.37 -29.55 8.12 7.18 2 0 21.17 -999 ? NA NA A 101 >ASN~D 16 -27.24 12.64 11.21 -27.13 12.53 13.33 -27.18 12.59 12.27 2 0 24.01 -999 ? NA NA A 101 >GLN~D 17 -27.67 17.05 8.74 -26.78 18.80 7.85 -27.22 17.93 8.30 2 0 22.84 -999 ? NA NA A 101 >LEU~D 18 -33.03 12.72 6.77 -32.99 12.58 4.61 -33.01 12.65 5.69 3 0 16.52 -999 ? NA NA A 101 >ASP~D 19 -32.66 11.65 11.85 -33.38 9.64 12.06 -33.02 10.64 11.95 2 0 18.61 -999 ? NA NA A 101 >ASN~D 20 -31.56 15.36 14.37 -31.23 13.38 15.07 -31.39 14.37 14.72 2 0 21.02 -999 ? NA NA A 101 >THR.D 21 -33.15 18.65 11.49 -31.29 18.95 10.34 -32.22 18.80 10.91 2 0 19.09 -999 ? NA NA A 101 >ASP.D 22 -36.89 21.34 9.78 -35.77 22.98 8.96 -36.33 22.16 9.37 2 0 15.85 -999 ? NA NA A 101 >ALA.D 23 -34.63 18.92 6.18 -33.14 18.72 6.03 -33.89 18.82 6.11 2 0 16.36 -999 ? NA NA A 101 >PHE.D 24 -37.82 17.73 2.44 -38.65 20.00 0.99 -38.24 18.86 1.72 3 0 11.65 -999 ? NA NA A 101 >LEU^D 25 -33.39 17.46 -0.16 -32.75 16.82 -2.13 -33.07 17.14 -1.15 3 0 17.06 -999 ? NA NA A 101 >VAL^D 26 -29.55 16.14 2.40 -29.06 16.01 4.60 -29.30 16.08 3.50 3 0 19.88 -999 ? NA NA A 101 >GLU^D 27 -28.50 15.54 -2.15 -29.24 16.29 -4.02 -28.87 15.91 -3.09 2 0 21.63 -999 ? NA NA A 101 >THR^D 28 -23.06 16.17 0.16 -22.58 14.72 1.75 -22.82 15.45 0.96 2 0 26.74 -999 ? NA NA A 101 >TYR^D 29 -22.30 18.26 -3.95 -24.68 17.74 -5.24 -23.49 18.00 -4.60 3 0 27.28 -999 ? NA NA A 101 >SER^D 30 -16.72 17.89 -2.88 -15.52 16.25 -1.55 -16.12 17.07 -2.22 2 0 34.17 -999 ? NA NA A 101 >ALA.D 31 -15.37 20.84 -4.89 -15.54 22.29 -4.49 -15.45 21.57 -4.69 2 0 34.60 -999 ? NA NA C 102 >GLY.D 32 -11.85 19.56 -4.19 -12.48 19.37 -3.53 -12.16 19.46 -3.86 1 0 36.98 -999 ? NA NA C 102 >ASN.D 33 -9.80 18.50 0.10 -8.25 19.97 0.10 -9.03 19.23 0.10 2 0 35.02 -999 ? NA NA C 102 >THR^D 34 -13.70 21.62 0.36 -13.50 23.65 -0.56 -13.60 22.64 -0.10 2 0 31.28 -999 ? NA NA C 102 >ASP^D 35 -17.01 18.59 2.18 -15.80 18.74 3.90 -16.41 18.67 3.04 2 0 32.12 -999 ? NA NA C 102 >VAL^D 36 -20.33 21.23 0.58 -20.44 22.64 -1.18 -20.39 21.93 -0.30 3 0 29.79 -999 ? NA NA A 101 >VAL^D 37 -23.42 19.97 2.47 -23.66 19.07 4.46 -23.54 19.52 3.47 3 0 25.90 -999 ? NA NA A 101 >PHE^D 38 -27.69 21.21 -1.82 -29.86 22.43 -3.20 -28.77 21.82 -2.51 3 0 22.34 -999 ? NA NA A 101 >THR^D 39 -30.06 20.56 2.11 -29.74 20.64 4.39 -29.90 20.60 3.25 2 0 20.00 -999 ? NA NA A 101 >GLN^D 40 -35.76 22.21 -0.18 -36.79 21.78 -2.05 -36.28 21.99 -1.12 2 0 15.15 -999 ? NA NA A 101 >ALA^D 41 -36.37 21.73 4.17 -35.91 22.11 5.57 -36.14 21.92 4.87 2 0 14.71 -999 ? NA NA A 101 >PRO.D 42 -40.75 21.44 5.06 -39.27 22.95 4.21 -40.01 22.19 4.63 3 0 11.14 -999 ? NA NA A 101 >LYS.D 43 -39.19 27.26 4.12 -42.30 31.55 4.91 -40.75 29.41 4.51 2 0 13.06 -999 ? NA NA A 102 >HIS^D 44 -34.62 26.56 5.67 -34.29 25.19 7.22 -34.45 25.88 6.45 3 0 17.93 -999 ? NA NA A 101 >TYR^D 45 -33.04 25.36 -1.26 -34.62 24.36 -3.35 -33.83 24.86 -2.30 3 0 19.01 -999 ? NA NA A 101 >GLU^D 46 -30.20 25.58 5.27 -30.21 27.70 5.63 -30.21 26.64 5.45 2 0 22.16 -999 ? NA NA B 103 >LEU^D 47 -24.97 26.07 0.58 -24.91 25.59 -1.55 -24.94 25.83 -0.48 3 0 26.65 -999 ? NA NA A 101 >LEU^D 48 -22.98 23.52 5.58 -24.66 23.70 7.00 -23.82 23.61 6.29 3 0 26.57 -999 ? NA NA A 101 >ILE^D 49 -19.22 25.99 1.90 -19.28 26.47 0.51 -19.25 26.23 1.21 3 0 27.51 -999 ? NA NA C 102 >SER^D 50 -16.00 24.12 4.85 -16.95 22.48 6.43 -16.48 23.30 5.64 2 0 27.51 -999 ? NA NA C 102 >ASN^D 51 -11.57 23.61 3.40 -9.89 22.51 2.70 -10.73 23.06 3.05 2 0 31.08 -999 ? NA NA C 102 >LYS.D 52 -10.36 20.60 6.53 -8.37 16.51 9.33 -9.36 18.55 7.93 2 0 33.60 -999 ? NA NA C 102 >HIS.D 53 -5.37 20.97 4.56 -4.44 19.12 4.27 -4.91 20.05 4.41 3 0 34.01 -999 ? NA NA C 102 >ARG.D 54 -7.76 25.67 2.29 -8.78 25.19 -0.57 -8.27 25.43 0.86 2 0 31.57 -999 ? NA NA C 102 >ALA.D 55 -10.61 28.60 4.88 -10.55 30.06 5.35 -10.58 29.33 5.11 2 0 23.85 -999 ? NA NA C 102 >VAL.D 56 -12.55 28.61 1.59 -14.64 27.97 1.42 -13.59 28.29 1.51 3 0 26.63 -999 ? NA NA C 102 >LYS.D 57 -12.08 31.72 -0.59 -8.50 35.74 0.28 -10.29 33.73 -0.15 2 0 25.27 -999 ? NA NA C 102 >ASP.D 58 -14.49 35.78 -1.44 -15.49 35.90 0.44 -14.99 35.84 -0.50 2 0 22.73 -999 ? NA NA C 102 >ASN.D 59 -13.29 33.82 -6.43 -11.37 33.07 -5.84 -12.33 33.45 -6.14 2 0 30.42 -999 ? NA NA C 102 >GLU~D 60 -13.73 27.47 -3.61 -12.18 26.37 -2.69 -12.96 26.92 -3.15 2 0 31.24 -999 ? NA NA C 102 >LEU~D 61 -17.45 31.77 -2.22 -19.08 31.88 -0.75 -18.27 31.82 -1.48 3 0 26.05 -999 ? NA NA C 102 >GLU~D 62 -19.73 34.48 -7.33 -19.13 36.53 -7.32 -19.43 35.51 -7.33 2 0 29.19 -999 ? NA NA C 102 >VAL~D 63 -18.98 29.10 -8.23 -17.52 28.85 -9.89 -18.25 28.98 -9.06 3 0 33.98 -999 ? NA NA C 102 >ILE~D 64 -19.78 26.21 -4.24 -19.00 25.49 -3.36 -19.39 25.85 -3.80 3 0 31.43 -999 ? NA NA C 102 >ARG~D 65 -24.29 32.49 -3.41 -25.01 34.56 -5.58 -24.65 33.53 -4.49 2 0 28.41 -999 ? NA NA B 103 >GLU~D 66 -23.22 30.32 -11.03 -21.71 30.35 -12.50 -22.47 30.33 -11.76 2 0 35.34 -999 ? NA NA A 101 >PHE~D 67 -23.10 23.22 -9.04 -23.48 20.53 -9.83 -23.29 21.87 -9.43 3 0 29.94 -999 ? NA NA A 101 >PHE~D 68 -25.84 23.98 -4.85 -23.98 22.07 -4.04 -24.91 23.02 -4.45 3 0 26.79 -999 ? NA NA A 101 >LEU~D 69 -28.45 29.42 -8.36 -28.39 30.77 -6.61 -28.42 30.10 -7.48 3 0 27.83 -999 ? NA NA A 101 >LYS~D 70 -28.07 26.59 -11.86 -24.91 29.04 -16.39 -26.49 27.81 -14.13 2 0 34.56 -999 ? NA NA A 101 >ARG~D 71 -26.68 21.75 -13.45 -25.26 22.04 -16.19 -25.97 21.90 -14.82 2 0 32.14 -999 ? NA NA A 101 >LYS.D 72 -30.75 22.02 -8.18 -27.57 18.63 -8.93 -29.16 20.32 -8.56 2 0 25.52 -999 ? NA NA A 101 >ILE.D 73 -31.69 26.25 -5.75 -31.23 27.12 -4.69 -31.46 26.69 -5.22 3 0 22.88 -999 ? NA NA A 101 >ASP.D 74 -37.14 24.16 -6.29 -39.12 24.44 -7.00 -38.13 24.30 -6.64 2 0 17.44 -999 ? NA NA A 101 >LYS.D 75 -35.99 28.63 -7.94 -31.54 31.33 -10.79 -33.77 29.98 -9.36 2 0 27.48 -999 ? NA NA A 102 >ASP.D 76 -40.69 27.99 -8.72 -40.97 28.57 -10.64 -40.83 28.28 -9.68 2 0 20.04 -999 ? NA NA A 102 >ILE.D 77 -40.28 27.66 -3.64 -40.31 26.28 -3.53 -40.29 26.97 -3.58 3 0 15.50 -999 ? NA NA A 102 >VAL.D 78 -36.77 30.73 -3.38 -34.66 30.64 -3.91 -35.71 30.69 -3.64 3 0 20.34 -999 ? NA NA A 102 >LEU.D 79 -36.99 34.96 -1.16 -39.10 34.25 -0.88 -38.05 34.61 -1.02 3 0 17.20 -999 ? NA NA B 103 >MET?D 80 -33.26 35.13 -4.45 -31.87 32.66 -6.37 -32.56 33.90 -5.41 2 0 25.17 -999 ? NA NA B 103 >ASP.D 81 -33.42 39.79 -3.77 -35.55 39.87 -3.58 -34.49 39.83 -3.68 2 0 19.09 -999 ? NA NA B 103 >LYS.D 82 -33.24 37.39 0.57 -37.06 41.15 2.31 -35.15 39.27 1.44 2 0 13.32 -999 ? NA NA B 103 >LEU.D 83 -29.34 34.70 -0.54 -29.97 33.40 -2.16 -29.65 34.05 -1.35 3 0 22.60 -999 ? NA NA B 103 >ARG^D 84 -29.27 35.41 7.29 -28.67 36.28 10.10 -28.97 35.84 8.69 2 0 16.53 -999 ? NA NA C 102 >THR^D 85 -24.48 34.21 4.10 -23.49 33.79 2.22 -23.99 34.00 3.16 2 0 22.09 -999 ? NA NA C 102 >VAL^D 86 -22.64 33.76 7.39 -23.65 33.46 9.31 -23.15 33.61 8.35 3 0 17.50 -999 ? NA NA C 102 >HIS.D 87 -17.03 33.91 5.15 -15.56 33.06 3.92 -16.30 33.49 4.54 3 0 20.48 -999 ? NA NA C 102 >THR.D 88 -16.65 32.28 9.73 -17.92 31.16 11.14 -17.28 31.72 10.43 2 0 17.59 -999 ? NA NA C 102 >ASP.D 89 -11.98 30.82 10.60 -10.62 32.30 9.95 -11.30 31.56 10.28 2 0 19.60 -999 ? NA NA C 102 >LYS.D 90 -14.70 27.25 10.44 -13.64 25.53 15.52 -14.17 26.39 12.98 2 0 22.02 -999 ? NA NA C 102 >LEU.D 91 -18.59 27.07 9.57 -20.51 26.13 9.93 -19.55 26.60 9.75 3 0 22.12 -999 ? NA NA C 102 >ILE^D 92 -19.09 29.42 4.18 -18.52 30.24 3.19 -18.80 29.83 3.69 3 0 23.22 -999 ? NA NA C 102 >GLU^D 93 -23.22 28.37 8.14 -23.76 28.99 10.07 -23.49 28.68 9.10 2 0 20.23 -999 ? NA NA C 102 >ILE^D 94 -25.55 29.99 1.52 -24.95 30.46 0.27 -25.25 30.22 0.89 3 0 25.55 -999 ? NA NA C 102 >SER^D 95 -29.71 30.33 3.69 -29.53 30.90 6.02 -29.62 30.61 4.85 2 0 20.64 -999 ? NA NA B 103 >PHE^D 96 -30.57 29.22 -0.71 -27.95 28.65 -1.47 -29.26 28.93 -1.09 3 0 24.44 -999 ? NA NA A 101 >PRO^D 97 -34.44 33.47 2.94 -34.90 31.46 2.04 -34.67 32.47 2.49 3 0 17.68 -999 ? NA NA B 103 >THR.D 98 -38.49 29.93 0.39 -38.49 27.81 0.06 -38.49 28.87 0.22 2 0 15.74 -999 ? NA NA A 102 >THR.D 99 -42.19 30.76 -0.11 -42.68 30.90 -2.24 -42.44 30.83 -1.18 2 0 14.20 -999 ? NA NA A 102 >VAL.D 100 -43.36 27.27 0.78 -44.75 26.24 -0.52 -44.06 26.76 0.13 3 0 10.44 -999 ? NA NA A 102