REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 04-NOV-09 3KK4 COMPND UNCHARACTERIZED PROTEIN BP1543; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BORDETELLA PERTUSSIS TOHAMA I; SOURCE 3 ORGANISM_TAXID: 257313; SOURCE 4 GENE: BORDETELLA PERTUSSIS TOHAMA I, BP1543; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 6 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)MAGIC; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PMCSG19 AUTHOR C.CHANG,G.CHHOR,G.COBB,A.JOACHIMIAK,MIDWEST CENTER FOR STRUCTURAL AUTHOR 2 GENOMICS (MCSG) HET MSE A 1 8 HET CME A 2 10 HET MSE A 48 8 HET MSE B 1 8 HET CME B 2 10 HET MSE B 48 8 HET MSE C 1 8 HET CME C 2 10 HET MSE C 48 8 HET MSE D 1 8 HET CME D 2 10 HET MSE D 48 8 HET ACT A 201 4 HET GOL C 201 6 SITE 1 AC1 4 VAL A 38 GLU A 41 ASN B 114 LEU B 115 SITE 1 AC2 6 ARG A 90 ARG A 109 ARG C 49 VAL C 50 >SER.A -2 0.06 25.97 -3.39 0.20 24.31 -1.60 0.13 25.14 -2.49 2 0 3.79 -999 ? SG CME A 2 >ASN~A -1 2.07 28.87 -0.53 3.32 27.33 0.27 2.69 28.10 -0.13 2 0 3.48 -999 ? OH CME A 2 >ALA~A 0 5.24 30.92 -2.78 5.50 32.37 -2.35 5.37 31.65 -2.57 2 0 5.83 -999 ? N CME A 2 >MET?A 1 7.32 28.49 -0.70 7.47 27.11 3.26 7.39 27.80 1.28 2 0 4.12 -999 ? CZ CME A 2 >GLU~A 3 6.21 29.25 -7.79 4.52 28.76 -8.95 5.37 29.00 -8.37 2 0 6.02 -999 ? C CME A 2 >ILE~A 4 10.72 29.29 -3.94 11.22 30.41 -3.37 10.97 29.85 -3.66 3 0 5.89 -999 ? C CME A 2 >PHE~A 5 11.86 25.25 -1.41 13.30 26.82 0.42 12.58 26.04 -0.49 3 0 6.52 -999 ? N CME A 2 >ILE~A 6 7.83 22.33 -6.17 7.57 20.93 -5.73 7.70 21.63 -5.95 3 0 3.71 -999 ? O CME A 2 >ARG~A 7 7.90 26.82 -10.27 8.35 29.36 -11.94 8.12 28.09 -11.10 2 0 8.41 -999 ? O CME A 2 >ALA.A 8 14.19 23.06 -9.04 14.73 22.03 -8.07 14.46 22.55 -8.55 2 0 8.58 -999 ? O CME A 2 >ASN~A 9 17.05 22.87 -12.99 17.87 21.90 -14.69 17.46 22.38 -13.84 2 0 10.51 -999 ? OXT ACT A 201 >GLN~A 10 13.85 16.25 -13.07 12.34 15.25 -14.21 13.10 15.75 -13.64 2 0 14.53 -999 ? O CME A 2 >ARG~A 11 21.37 18.11 -16.51 20.79 16.32 -18.94 21.08 17.22 -17.72 2 0 14.67 -999 ? OXT ACT A 201 >SER~A 12 20.12 19.65 -10.90 18.53 21.01 -9.67 19.33 20.33 -10.29 2 0 9.86 -999 ? OXT ACT A 201 >TYR~A 13 16.62 16.95 -7.95 13.97 16.79 -8.76 15.29 16.87 -8.36 3 0 11.94 -999 ? O CME A 2 >SER.A 14 20.11 13.91 -10.73 20.94 14.67 -12.88 20.53 14.29 -11.81 2 0 13.84 -999 ? OXT ACT A 201 >VAL^A 15 23.33 12.19 -9.58 23.69 11.09 -7.69 23.51 11.64 -8.64 3 0 16.11 -999 ? OXT ACT A 201 >GLN^A 16 27.61 13.48 -13.82 28.08 15.35 -14.76 27.84 14.41 -14.29 2 0 12.87 -999 ? OXT ACT A 201 >ALA^A 17 29.50 10.17 -11.22 29.56 8.63 -11.26 29.53 9.40 -11.24 2 0 19.13 -999 ? OXT ACT A 201 >ARG^A 18 32.58 15.35 -12.44 31.67 18.14 -13.28 32.13 16.74 -12.86 2 0 11.18 -999 ? OXT ACT A 201 >SER^A 19 36.30 9.78 -11.37 37.95 8.12 -11.94 37.12 8.95 -11.66 2 0 19.25 -999 ? CZ CME B 2 >LEU^A 20 38.10 12.24 -7.85 37.11 13.98 -8.87 37.61 13.11 -8.36 3 0 13.49 -999 ? CZ CME B 2 >ARG^A 21 44.84 8.67 -9.63 44.86 8.57 -12.67 44.85 8.62 -11.15 2 0 18.93 -999 ? CZ CME B 2 >LEU^A 22 41.07 10.07 -3.54 39.28 11.35 -3.75 40.17 10.71 -3.65 3 0 12.97 -999 ? SD CME B 2 >HIS.A 23 46.10 10.20 -0.33 46.54 11.56 1.20 46.32 10.88 0.44 3 0 12.56 -999 ? SD CME B 2 >GLY.A 24 46.64 7.79 -6.06 45.89 7.78 -5.81 46.26 7.79 -5.93 1 0 16.86 -999 ? SD CME B 2 >VAL^A 25 43.39 5.84 -6.36 42.82 4.21 -5.01 43.11 5.02 -5.69 3 0 18.81 -999 ? SD CME B 2 >ALA^A 26 40.85 6.43 -9.11 40.89 5.89 -10.55 40.87 6.16 -9.83 2 0 20.11 -999 ? CZ CME B 2 >THR^A 27 37.53 6.79 -7.20 37.80 7.00 -5.05 37.67 6.89 -6.13 2 0 17.37 -999 ? SD CME B 2 >SER^A 28 33.98 7.36 -8.46 31.92 6.90 -9.66 32.95 7.13 -9.06 2 0 21.32 -999 ? O ACT A 201 >VAL^A 29 32.49 10.37 -6.68 33.55 11.98 -5.62 33.02 11.17 -6.15 3 0 16.23 -999 ? CE CME B 2 >ARG^A 30 27.61 6.72 -7.55 25.44 6.75 -9.77 26.52 6.74 -8.66 2 0 20.69 -999 ? OXT ACT A 201 >LEU^A 31 28.19 15.08 -6.50 29.43 15.69 -4.82 28.81 15.38 -5.66 3 0 12.73 -999 ? O ACT A 201 >GLU^A 32 22.08 15.28 -5.86 23.03 14.43 -4.14 22.56 14.86 -5.00 2 0 14.34 -999 ? O ACT A 201 >GLN~A 33 24.15 18.76 -13.03 26.12 18.15 -13.60 25.13 18.45 -13.31 2 0 9.67 -999 ? OXT ACT A 201 >LEU~A 34 22.84 21.73 -8.01 22.23 23.85 -7.90 22.54 22.79 -7.95 3 0 6.29 -999 ? O ACT A 201 >PHE~A 35 26.07 18.99 -4.32 24.23 19.08 -2.21 25.15 19.03 -3.26 3 0 10.23 -999 ? O ACT A 201 >TRP~A 36 28.44 16.19 -10.36 32.00 15.34 -8.89 30.22 15.76 -9.63 3 0 12.34 -999 ? O ACT A 201 >ASP~A 37 26.71 23.52 -10.97 25.84 22.52 -12.62 26.27 23.02 -11.79 2 0 5.21 -999 ? OXT ACT A 201 >VAL~A 38 28.94 24.69 -7.30 27.80 25.25 -5.51 28.37 24.97 -6.41 3 0 -3.92 -999 ? O ACT A 201s >LEU~A 39 32.53 21.38 -6.90 32.62 20.20 -5.04 32.57 20.79 -5.97 3 0 9.44 -999 ? O ACT A 201 >GLU~A 40 33.08 22.35 -12.23 31.94 21.48 -13.75 32.51 21.92 -12.99 2 0 8.94 -999 ? OXT ACT A 201 >GLU~A 41 31.10 29.74 -8.50 29.19 30.48 -7.95 30.15 30.11 -8.23 2 0 -4.03 -999 ? O ACT A 201s >ILE~A 42 34.30 26.37 -5.13 34.03 25.97 -3.74 34.16 26.17 -4.43 3 0 8.56 -999 ? CE CME B 2 >ALA~A 43 37.45 26.01 -8.24 37.47 24.72 -9.03 37.46 25.37 -8.64 2 0 8.48 -999 ? CZ CME B 2 >ALA~A 44 37.12 28.82 -10.85 35.94 29.00 -11.79 36.53 28.91 -11.32 2 0 9.93 -999 ? O ACT A 201 >ARG~A 45 34.24 32.01 -5.60 33.26 34.25 -3.79 33.75 33.13 -4.69 2 0 10.72 -999 ? O ACT A 201 >ASP~A 46 40.91 29.75 -6.10 40.35 30.87 -4.44 40.63 30.31 -5.27 2 0 7.44 -999 ? CZ CME B 2 >GLY.A 47 41.88 29.64 -10.88 41.72 29.10 -10.30 41.80 29.37 -10.59 1 0 10.37 -999 ? CZ CME B 2 >MET?A 48 41.86 25.89 -10.21 42.41 24.98 -6.10 42.14 25.43 -8.16 2 0 4.07 -999 ? CZ CME B 2 >ARG~A 49 40.87 21.69 -15.45 43.13 22.54 -17.37 42.00 22.11 -16.41 2 0 15.34 -999 ? CZ CME B 2 >VAL~A 50 37.81 21.20 -10.26 35.85 20.24 -10.63 36.83 20.72 -10.44 3 0 10.54 -999 ? CZ CME B 2 >THR~A 51 39.76 17.92 -10.15 40.15 17.24 -12.14 39.95 17.58 -11.14 2 0 12.33 -999 ? CZ CME B 2 >GLN~A 52 44.91 20.93 -8.27 46.66 21.49 -9.33 45.79 21.21 -8.80 2 0 8.59 -999 ? OH CME B 2 >LEU~A 53 39.20 22.23 -6.32 37.91 23.23 -4.82 38.56 22.73 -5.57 3 0 5.31 -999 ? CZ CME B 2 >ILE~A 54 37.98 17.20 -5.72 36.72 16.58 -6.02 37.35 16.89 -5.87 3 0 9.54 -999 ? CZ CME B 2 >GLU~A 55 42.89 15.10 -6.91 44.27 14.90 -8.52 43.58 15.00 -7.71 2 0 11.36 -999 ? CZ CME B 2 >ARG~A 56 45.23 22.11 -4.72 46.98 23.82 -6.63 46.10 22.97 -5.67 2 0 5.83 -999 ? OH CME B 2 >LEU~A 57 39.25 19.21 -0.77 38.09 21.00 -0.79 38.67 20.11 -0.78 3 0 4.78 -999 ? CE CME B 2 >TYR~A 58 41.20 12.83 -0.51 41.22 10.19 0.42 41.21 11.51 -0.05 3 0 11.41 -999 ? SD CME B 2 >ASP~A 59 45.91 16.55 0.05 46.55 15.45 -1.61 46.23 16.00 -0.78 2 0 8.66 -999 ? SD CME B 2 >GLU~A 60 45.02 20.66 2.56 46.57 21.18 3.94 45.80 20.92 3.25 2 0 4.79 -999 ? SG CME B 2 >LEU~A 61 39.97 16.11 4.37 38.04 15.82 5.34 39.01 15.96 4.86 3 0 8.55 -999 ? O CME B 2 >VAL~A 62 43.50 13.50 5.59 44.26 11.78 4.44 43.88 12.64 5.02 3 0 11.33 -999 ? SD CME B 2 >GLN~A 63 47.95 16.43 5.71 49.03 18.06 4.90 48.49 17.24 5.31 2 0 8.74 -999 ? SG CME B 2 >TYR~A 64 41.68 19.25 9.93 40.27 20.90 11.72 40.97 20.07 10.83 3 0 7.58 -999 ? O CME B 2 >ARG~A 65 38.37 15.78 10.94 36.91 18.22 12.02 37.64 17.00 11.48 2 0 10.20 -999 ? O CME B 2 >GLY~A 66 43.90 11.61 9.98 43.30 11.80 9.45 43.60 11.70 9.72 1 0 14.34 -999 ? O CME B 2 >GLU.A 67 39.74 8.98 8.70 39.12 7.14 9.64 39.43 8.06 9.17 2 0 18.02 -999 ? O CME B 2 >ALA.A 68 39.02 11.44 4.84 39.50 11.94 3.46 39.26 11.69 4.15 2 0 11.74 -999 ? SD CME B 2 >ALA.A 69 35.93 9.51 5.92 35.63 9.03 7.35 35.78 9.27 6.64 2 0 16.30 -999 ? O CME B 2 >ASN~A 70 31.73 11.00 5.53 31.23 9.56 7.00 31.48 10.28 6.27 2 0 17.55 -999 ? O CME B 2 >PHE~A 71 36.26 12.94 0.10 37.53 15.09 -1.21 36.90 14.01 -0.56 3 0 10.49 -999 ? SD CME B 2 >THR~A 72 31.32 12.59 -0.79 30.47 11.39 -2.33 30.90 11.99 -1.56 2 0 16.80 -999 ? CE CME B 2 >SER~A 73 29.17 13.90 2.09 27.81 12.15 3.05 28.49 13.03 2.57 2 0 17.56 -999 ? O CME B 2 >PHE~A 74 34.42 17.05 3.29 36.19 19.27 3.42 35.30 18.16 3.36 3 0 8.09 -999 ? O CME B 2 >LEU~A 75 32.33 16.93 -1.94 34.33 16.64 -2.78 33.33 16.79 -2.36 3 0 11.00 -999 ? CE CME B 2 >ARG~A 76 25.52 15.53 -0.82 25.58 12.54 -1.62 25.55 14.04 -1.22 2 0 16.64 -999 ? O ACT A 201 >VAL~A 77 28.68 20.14 2.85 28.51 19.62 4.98 28.60 19.88 3.92 3 0 12.55 -999 ? O CME B 2 >CYH~A 78 31.51 22.19 1.25 34.05 20.98 1.21 32.78 21.59 1.23 2 0 7.91 -999 ? O CME B 2 >CYH~A 79 29.00 23.42 -1.31 29.38 21.75 -3.56 29.19 22.59 -2.43 2 0 8.27 -999 ? O ACT A 201 >LEU~A 80 25.55 23.09 2.10 23.54 23.31 2.89 24.54 23.20 2.49 3 0 12.25 -999 ? O ACT A 201 >ARG~A 81 30.64 23.70 6.14 33.19 25.42 6.49 31.91 24.56 6.31 2 0 7.39 -999 ? O CME B 2 >TYR~A 82 30.74 28.40 -1.81 31.14 30.11 -4.01 30.94 29.26 -2.91 3 0 7.52 -999 ? O ACT A 201 >GLN~A 83 25.77 27.97 -2.12 26.19 29.45 -3.58 25.98 28.71 -2.85 2 0 5.56 -999 ? O ACT A 201 >VAL~A 84 25.70 29.74 3.74 25.24 28.53 5.52 25.47 29.14 4.63 3 0 12.11 -999 ? C1 GOL C 201 >LEU~A 85 30.28 31.39 4.08 31.33 30.33 5.70 30.80 30.86 4.89 3 0 11.29 -999 ? C3 GOL C 201 >GLN~A 86 29.08 33.10 -1.19 28.81 32.71 -3.29 28.94 32.91 -2.24 2 0 7.88 -999 ? O ACT A 201 >ALA~A 87 24.36 34.38 2.45 23.37 33.27 2.81 23.86 33.82 2.63 2 0 12.14 -999 ? C1 GOL C 201 >GLU~A 88 25.79 33.56 7.33 25.26 34.19 9.24 25.52 33.87 8.28 2 0 5.54 -999 ? C1 GOL C 201 >GLY.A 89 28.11 38.04 3.87 28.41 37.40 4.26 28.26 37.72 4.06 1 0 10.31 -999 ? C3 GOL C 201 >ARG.A 90 30.18 34.44 8.33 31.18 35.28 11.15 30.68 34.86 9.74 2 0 -4.21 -999 ? C3 GOL C 201s >ILE.A 91 32.42 33.77 1.15 33.04 32.52 0.65 32.73 33.15 0.90 3 0 11.24 -999 ? N CME B 2 >PRO.A 92 34.01 38.63 -0.65 32.08 37.47 -0.55 33.04 38.05 -0.60 3 0 14.77 -999 ? N CME B 2 >ALA.A 93 28.96 36.71 -3.34 27.45 36.82 -3.04 28.20 36.76 -3.19 2 0 10.37 -999 ? CH3 ACT A 201 >ASP.A 94 31.83 38.90 -6.05 32.57 39.88 -7.79 32.20 39.39 -6.92 2 0 13.36 -999 ? CH3 ACT A 201 >ALA.A 95 32.58 34.67 -8.30 31.73 33.77 -9.21 32.16 34.22 -8.76 2 0 8.11 -999 ? O ACT A 201 >THR.A 96 35.70 36.60 -9.40 34.94 38.25 -10.63 35.32 37.43 -10.02 2 0 13.67 -999 ? CH3 ACT A 201 >VAL.A 97 37.12 37.15 -5.86 36.61 38.61 -4.29 36.87 37.88 -5.07 3 0 14.39 -999 ? N CME B 2 >PRO~A 98 41.13 35.46 -6.16 39.21 34.95 -5.10 40.17 35.20 -5.63 3 0 11.84 -999 ? N CME B 2 >ILE~A 99 38.06 31.03 -1.48 36.67 31.10 -0.87 37.37 31.06 -1.17 3 0 7.10 -999 ? N CME B 2 >ARG~A 100 44.48 29.67 -2.78 45.62 29.17 -5.59 45.05 29.42 -4.19 2 0 6.28 -999 ? OH CME B 2 >SER~A 101 42.06 36.33 -0.95 41.78 37.05 -3.22 41.92 36.69 -2.09 2 0 12.01 -999 ? N CME B 2 >LEU~A 102 38.78 35.32 2.36 36.96 35.73 1.22 37.87 35.52 1.79 3 0 9.98 -999 ? N CME B 2 >ASP~A 103 41.02 37.46 6.77 41.50 37.17 8.83 41.26 37.31 7.80 2 0 12.83 -999 ? C CME B 2 >ALA~A 104 39.79 32.72 7.01 40.53 31.41 6.83 40.16 32.07 6.92 2 0 6.77 -999 ? C CME B 2 >GLN~A 105 40.85 33.92 12.98 41.88 35.21 14.33 41.36 34.56 13.66 2 0 12.10 -999 ? O3 GOL C 201 >ALA~A 106 37.38 36.55 9.90 37.69 37.81 9.05 37.53 37.18 9.47 2 0 9.78 -999 ? O3 GOL C 201 >VAL~A 107 35.26 34.21 7.76 35.41 33.41 5.72 35.34 33.81 6.74 3 0 10.28 -999 ? O3 GOL C 201 >LEU~A 108 35.82 30.49 10.71 36.16 28.89 9.26 35.99 29.69 9.99 3 0 8.64 -999 ? O CME B 2 >ARG~A 109 36.29 37.33 14.73 38.72 37.95 12.93 37.51 37.64 13.83 2 0 -9.09 -999 ? O3 GOL C 201s >GLY.A 110 31.63 33.61 15.80 31.72 33.19 15.12 31.67 33.40 15.46 1 0 3.82 -999 ? O3 GOL C 201 >LEU.A 111 30.43 30.50 12.32 30.54 30.93 10.24 30.49 30.72 11.28 3 0 7.14 -999 ? C3 GOL C 201 >PRO~A 112 25.61 29.87 13.02 27.42 29.36 14.27 26.52 29.62 13.65 3 0 7.05 -999 ? C1 GOL C 201 >ALA~A 113 28.75 25.69 16.05 28.60 25.16 17.50 28.68 25.42 16.77 2 0 12.00 -999 ? C2 GOL C 201 >ASN~A 114 25.82 23.02 13.14 24.57 24.59 12.38 25.20 23.81 12.76 2 0 12.16 -999 ? O1 GOL C 201 >LEU~A 115 28.64 26.93 10.43 26.95 27.26 9.11 27.80 27.10 9.77 3 0 10.59 -999 ? C1 GOL C 201 >TYR~A 116 33.56 27.17 12.95 33.69 28.66 15.33 33.63 27.92 14.14 3 0 9.76 -999 ? O3 GOL C 201 >ASP.A 117 36.19 22.05 13.31 37.60 21.21 14.67 36.89 21.63 13.99 2 0 10.85 -999 ? O CME B 2 >SER.A 118 37.47 25.57 16.18 37.26 24.61 18.39 37.36 25.09 17.28 2 0 14.06 -999 ? O CME B 2 >ARG.A 119 43.05 20.51 15.98 41.07 18.46 14.86 42.06 19.48 15.42 2 0 11.85 -999 ? O CME B 2 >PRO.A 120 43.43 27.11 14.99 42.65 25.44 13.73 43.04 26.28 14.36 3 0 10.26 -999 ? O CME B 2 >LEU.A 121 44.53 24.12 8.75 42.99 23.20 7.51 43.76 23.66 8.13 3 0 4.98 -999 ? O CME B 2 >GLY.A 122 48.40 23.17 10.57 47.99 23.61 9.99 48.19 23.39 10.28 1 0 9.45 -999 ? CB CME B 2 >SER.B -2 47.61 25.59 3.66 47.89 24.24 1.65 47.75 24.92 2.66 2 0 4.16 -999 ? SG CME B 2 >ASN~B -1 45.65 28.74 0.93 44.40 27.30 -0.06 45.03 28.02 0.43 2 0 3.39 -999 ? OH CME B 2 >ALA~B 0 42.40 30.46 3.36 42.06 31.91 3.02 42.23 31.19 3.19 2 0 5.79 -999 ? N CME B 2 >MET?B 1 40.38 28.19 1.05 40.40 27.41 -3.03 40.39 27.80 -0.99 2 0 3.95 -999 ? CZ CME B 2 >GLU~B 3 41.68 28.25 8.06 43.28 27.49 9.20 42.48 27.87 8.63 2 0 5.95 -999 ? C CME B 2 >ILE~B 4 37.06 28.66 4.41 36.57 29.84 3.93 36.82 29.25 4.17 3 0 5.87 -999 ? C CME B 2 >PHE~B 5 35.93 24.92 1.41 34.55 26.68 -0.27 35.24 25.80 0.57 3 0 6.45 -999 ? N CME B 2 >ILE~B 6 39.95 21.51 5.81 40.22 20.15 5.28 40.09 20.83 5.54 3 0 3.70 -999 ? O CME B 2 >ARG~B 7 40.01 25.38 10.66 39.47 27.80 12.44 39.74 26.59 11.55 2 0 8.52 -999 ? O CME B 2 >ALA.B 8 33.60 22.04 8.68 33.06 21.12 7.57 33.33 21.58 8.13 2 0 8.45 -999 ? O CME B 2 >ASN~B 9 30.85 21.18 12.60 30.22 19.81 14.08 30.54 20.50 13.34 2 0 14.53 -999 ? O CME B 2 >GLN~B 10 33.75 14.70 11.75 35.44 13.67 12.48 34.60 14.19 12.12 2 0 14.15 -999 ? O CME B 2 >ARG~B 11 26.48 16.01 15.52 23.72 17.34 15.12 25.10 16.67 15.32 2 0 19.18 -999 ? O1 GOL C 201 >SER~B 12 27.63 18.38 9.95 29.26 19.89 8.96 28.45 19.14 9.46 2 0 12.66 -999 ? O CME B 2 >TYR~B 13 31.10 16.10 6.73 33.77 15.86 7.54 32.44 15.98 7.14 3 0 11.78 -999 ? O CME B 2 >SER.B 14 27.63 12.65 9.06 26.78 13.22 11.26 27.20 12.93 10.16 2 0 18.74 -999 ? O CME B 2 >VAL^B 15 24.44 11.11 7.63 24.25 10.37 5.56 24.35 10.74 6.59 3 0 21.08 -999 ? O CME B 2 >GLN^B 16 20.17 10.91 12.03 20.92 11.34 14.02 20.55 11.12 13.02 2 0 23.26 -999 ? CZ CME A 2 >ALA^B 17 18.22 8.59 8.81 18.24 7.05 8.76 18.23 7.82 8.79 2 0 22.16 -999 ? CZ CME A 2 >ARG^B 18 15.23 13.50 10.86 16.16 16.20 11.93 15.70 14.85 11.39 2 0 16.50 -999 ? CZ CME A 2 >SER^B 19 11.42 8.21 9.11 10.91 7.40 11.36 11.17 7.81 10.24 2 0 19.67 -999 ? CZ CME A 2 >LEU^B 20 9.12 11.16 6.43 10.79 12.56 6.59 9.95 11.86 6.51 3 0 13.54 -999 ? CZ CME A 2 >ARG^B 21 2.25 7.53 8.19 3.32 7.22 11.07 2.78 7.38 9.63 2 0 19.00 -999 ? CZ CME A 2 >LEU^B 22 6.26 10.26 1.67 7.96 11.55 2.22 7.11 10.91 1.95 3 0 12.58 -999 ? SD CME A 2 >HIS.B 23 1.38 10.65 -1.67 0.84 12.10 -3.07 1.11 11.37 -2.37 3 0 12.56 -999 ? SD CME A 2 >GLY.B 24 0.75 7.61 3.71 1.46 7.56 3.38 1.11 7.59 3.55 1 0 16.69 -999 ? SD CME A 2 >VAL^B 25 3.73 5.24 3.32 3.64 4.61 1.17 3.68 4.92 2.24 3 0 18.46 -999 ? SD CME A 2 >ALA^B 26 6.82 4.84 5.56 7.06 3.69 6.53 6.94 4.26 6.05 2 0 20.67 -999 ? CZ CME A 2 >THR^B 27 9.89 6.21 3.79 9.43 7.35 1.95 9.66 6.78 2.87 2 0 16.47 -999 ? SD CME A 2 >SER^B 28 13.59 6.64 4.55 15.92 5.83 4.47 14.75 6.24 4.51 2 0 20.90 -999 ? SD CME A 2 >VAL^B 29 15.35 9.91 4.16 14.37 11.77 3.56 14.86 10.84 3.86 3 0 16.14 -999 ? CE CME A 2 >ARG^B 30 20.17 5.99 4.61 22.60 5.98 6.54 21.38 5.99 5.58 2 0 25.14 -999 ? CE CME A 2 >LEU^B 31 19.64 14.42 5.03 18.38 15.21 3.47 19.01 14.81 4.25 3 0 16.25 -999 ? CE CME A 2 >GLU^B 32 25.67 14.77 4.21 24.71 14.03 2.43 25.19 14.40 3.32 2 0 17.65 -999 ? O ACT A 201 >GLN~B 33 23.26 17.04 11.84 21.39 16.08 12.22 22.33 16.56 12.03 2 0 20.49 -999 ? CZ CME A 2 >LEU~B 34 25.03 20.75 7.36 25.61 22.85 7.61 25.32 21.80 7.49 3 0 15.44 -999 ? O CME B 2 >PHE~B 35 22.08 18.81 3.21 23.99 19.47 1.26 23.03 19.14 2.24 3 0 14.30 -999 ? O ACT A 201 >TRP~B 36 19.40 14.92 8.82 15.78 14.19 7.40 17.59 14.56 8.11 3 0 16.48 -999 ? CZ CME A 2 >ASP~B 37 21.10 22.05 10.42 21.99 20.76 11.91 21.54 21.41 11.16 2 0 16.31 -999 ? O1 GOL C 201 >VAL~B 38 18.94 23.83 6.98 20.16 24.64 5.33 19.55 24.23 6.16 3 0 14.52 -999 ? CE CME A 2 >LEU~B 39 15.30 20.60 6.04 15.20 19.63 4.10 15.25 20.12 5.07 3 0 10.87 -999 ? CE CME A 2 >GLU~B 40 15.24 20.66 11.36 15.95 19.79 13.13 15.59 20.23 12.24 2 0 15.86 -999 ? CZ CME A 2 >GLU~B 41 16.80 28.58 8.95 18.53 29.53 8.19 17.66 29.05 8.57 2 0 11.76 -999 ? O1 GOL C 201 >ILE~B 42 13.65 25.83 5.07 14.00 25.65 3.69 13.83 25.74 4.38 3 0 8.74 -999 ? CE CME A 2 >ALA~B 43 10.46 25.00 8.17 10.51 23.62 8.74 10.48 24.31 8.45 2 0 8.47 -999 ? CZ CME A 2 >ALA~B 44 10.81 27.28 11.23 12.06 27.34 12.15 11.43 27.31 11.69 2 0 12.66 -999 ? CZ CME A 2 >ARG~B 45 13.06 31.96 6.32 14.24 34.21 4.62 13.65 33.08 5.47 2 0 12.79 -999 ? N CME A 2 >ASP~B 46 6.95 29.04 6.64 7.49 30.41 5.14 7.22 29.72 5.89 2 0 7.63 -999 ? CZ CME A 2 >GLY.B 47 6.14 28.15 11.41 6.29 27.71 10.78 6.21 27.93 11.09 1 0 10.41 -999 ? CZ CME A 2 >MET?B 48 6.14 24.47 10.36 5.46 24.07 6.18 5.80 24.27 8.27 2 0 4.20 -999 ? CZ CME A 2 >ARG~B 49 7.10 20.75 14.88 7.25 20.97 17.93 7.17 20.86 16.40 2 0 16.29 -999 ? CZ CME A 2 >VAL~B 50 10.38 19.93 9.50 12.38 18.92 9.61 11.38 19.42 9.56 3 0 10.59 -999 ? CZ CME A 2 >THR~B 51 8.38 16.72 8.91 8.21 14.79 9.87 8.30 15.76 9.39 2 0 12.28 -999 ? CZ CME A 2 >GLN~B 52 3.24 20.11 7.90 1.50 20.43 9.10 2.37 20.27 8.50 2 0 8.58 -999 ? OH CME A 2 >LEU~B 53 8.73 21.64 5.80 9.86 22.95 4.39 9.30 22.29 5.10 3 0 5.21 -999 ? CZ CME A 2 >ILE~B 54 9.89 16.66 4.58 11.15 16.00 4.72 10.52 16.33 4.65 3 0 9.44 -999 ? CZ CME A 2 >GLU~B 55 4.97 14.37 5.60 3.75 14.07 7.35 4.36 14.22 6.48 2 0 11.21 -999 ? CZ CME A 2 >ARG~B 56 2.59 21.64 4.31 0.79 22.96 6.42 1.69 22.30 5.36 2 0 5.74 -999 ? OH CME A 2 >LEU~B 57 8.55 19.33 -0.11 9.67 21.17 0.16 9.11 20.25 0.02 3 0 4.81 -999 ? SD CME A 2 >TYR~B 58 6.43 12.97 -1.04 6.20 10.48 -2.32 6.31 11.73 -1.68 3 0 11.46 -999 ? SD CME A 2 >ASP~B 59 1.86 16.72 -1.05 1.35 15.47 0.62 1.61 16.10 -0.22 2 0 8.65 -999 ? SD CME A 2 >GLU~B 60 2.85 21.20 -3.14 1.25 21.77 -4.42 2.05 21.48 -3.78 2 0 4.81 -999 ? SG CME A 2 >LEU~B 61 7.84 16.87 -5.49 9.72 16.55 -6.53 8.78 16.71 -6.01 3 0 8.61 -999 ? O CME A 2 >VAL~B 62 4.29 14.37 -6.98 3.45 12.59 -6.01 3.87 13.48 -6.50 3 0 11.36 -999 ? SD CME A 2 >GLN~B 63 -0.01 17.20 -6.72 -1.14 18.66 -5.73 -0.57 17.93 -6.23 2 0 8.80 -999 ? SG CME A 2 >TYR~B 64 6.20 20.59 -10.56 7.68 22.43 -12.08 6.94 21.51 -11.32 3 0 7.53 -999 ? O CME A 2 >ARG~B 65 9.95 16.77 -11.45 10.91 19.42 -12.72 10.43 18.10 -12.09 2 0 10.40 -999 ? O CME A 2 >GLY~B 66 3.82 12.95 -11.57 4.38 13.05 -10.99 4.10 13.00 -11.28 1 0 14.42 -999 ? O CME A 2 >GLU.B 67 7.71 10.11 -10.69 8.52 8.33 -11.52 8.11 9.22 -11.10 2 0 18.14 -999 ? O CME A 2 >ALA.B 68 8.67 12.12 -6.53 8.24 12.46 -5.11 8.45 12.29 -5.82 2 0 11.93 -999 ? SD CME A 2 >ALA.B 69 11.81 10.45 -7.94 12.08 10.23 -9.43 11.94 10.34 -8.68 2 0 16.28 -999 ? O CME A 2 >ASN~B 70 16.08 11.75 -7.31 16.54 10.55 -8.96 16.31 11.15 -8.13 2 0 17.68 -999 ? O CME A 2 >PHE~B 71 11.51 13.07 -1.72 10.22 14.93 -0.05 10.86 14.00 -0.88 3 0 10.67 -999 ? SD CME A 2 >THR~B 72 16.46 12.68 -0.98 17.41 11.24 0.30 16.94 11.96 -0.34 2 0 16.98 -999 ? SD CME A 2 >SER~B 73 18.60 14.33 -3.67 19.93 12.70 -4.88 19.27 13.52 -4.28 2 0 16.71 -999 ? O ACT A 201 >PHE~B 74 13.35 17.61 -4.42 11.57 19.78 -4.14 12.46 18.70 -4.28 3 0 8.16 -999 ? O CME A 2 >LEU~B 75 15.52 16.87 0.76 13.46 16.48 1.48 14.49 16.68 1.12 3 0 11.16 -999 ? CE CME A 2 >ARG~B 76 22.27 15.40 -0.73 22.22 12.36 -0.21 22.25 13.88 -0.47 2 0 17.96 -999 ? O ACT A 201 >VAL~B 77 19.08 20.63 -3.62 19.22 20.34 -5.80 19.15 20.49 -4.71 3 0 11.02 -999 ? O ACT A 201 >CYH~B 78 16.27 22.44 -1.69 13.76 21.22 -1.80 15.02 21.83 -1.74 2 0 7.98 -999 ? O CME A 2 >CYH~B 79 18.88 23.33 0.96 18.54 21.38 2.91 18.71 22.36 1.93 2 0 12.90 -999 ? CE CME A 2 >LEU~B 80 22.21 23.48 -2.55 24.31 23.54 -3.17 23.26 23.51 -2.86 3 0 7.89 -999 ? O ACT A 201 >ARG~B 81 17.07 24.58 -6.36 14.50 26.26 -6.54 15.78 25.42 -6.45 2 0 7.37 -999 ? O CME A 2 >TYR~B 82 17.01 28.28 2.03 16.46 29.82 4.33 16.74 29.05 3.18 3 0 11.90 -999 ? N CME A 2 >GLN~B 83 21.89 27.82 2.34 21.44 29.15 3.97 21.66 28.48 3.15 2 0 13.51 -999 ? C1 GOL C 201 >VAL~B 84 22.04 30.36 -3.22 22.49 29.38 -5.18 22.26 29.87 -4.20 3 0 5.91 -999 ? CH3 ACT A 201 >LEU~B 85 17.44 31.93 -3.22 16.36 31.04 -4.90 16.90 31.49 -4.06 3 0 9.92 -999 ? CH3 ACT A 201 >GLN~B 86 18.59 32.97 2.05 18.86 32.39 4.09 18.72 32.68 3.07 2 0 13.17 -999 ? C1 GOL C 201 >ALA~B 87 23.36 34.71 -1.22 24.37 33.66 -1.63 23.86 34.19 -1.43 2 0 9.07 -999 ? CH3 ACT A 201 >GLU.B 88 22.43 34.69 -6.15 24.09 35.73 -6.96 23.26 35.21 -6.56 2 0 7.14 -999 ? CH3 ACT A 201 >GLY.B 89 19.50 38.40 -2.11 19.28 37.86 -2.70 19.39 38.13 -2.40 1 0 13.02 -999 ? CH3 ACT A 201 >ARG.B 90 17.60 35.19 -7.06 16.97 36.25 -9.89 17.28 35.72 -8.48 2 0 10.68 -999 ? CH3 ACT A 201 >ILE.B 91 15.23 34.00 -0.19 14.61 32.72 0.16 14.92 33.36 -0.02 3 0 11.16 -999 ? N CME A 2 >PRO.B 92 13.66 38.67 2.15 15.56 37.52 1.86 14.61 38.09 2.01 3 0 14.73 -999 ? N CME A 2 >ALA.B 93 18.66 36.42 4.56 20.15 36.63 4.29 19.40 36.53 4.42 2 0 11.57 -999 ? C1 GOL C 201 >ASP.B 94 15.99 38.38 7.57 15.11 39.05 9.36 15.55 38.71 8.47 2 0 11.82 -999 ? O1 GOL C 201 >ALA.B 95 14.45 34.42 9.69 14.96 33.77 10.98 14.71 34.10 10.33 2 0 11.31 -999 ? O1 GOL C 201 >THR.B 96 11.45 36.72 10.38 12.16 38.44 11.51 11.81 37.58 10.94 2 0 13.63 -999 ? O1 GOL C 201 >VAL.B 97 10.32 36.96 6.75 10.79 38.55 5.32 10.56 37.76 6.04 3 0 14.31 -999 ? N CME A 2 >PRO~B 98 6.62 34.83 7.34 8.47 34.54 6.11 7.55 34.68 6.72 3 0 11.84 -999 ? N CME A 2 >ILE~B 99 9.68 31.06 2.04 11.02 31.37 1.61 10.35 31.21 1.83 3 0 7.18 -999 ? N CME A 2 >ARG~B 100 3.18 29.29 3.28 2.18 28.44 6.05 2.68 28.87 4.67 2 0 6.09 -999 ? OH CME A 2 >SER~B 101 5.18 36.09 1.99 6.95 37.22 3.20 6.07 36.65 2.59 2 0 11.76 -999 ? N CME A 2 >LEU~B 102 8.85 35.73 -1.14 10.62 36.11 0.11 9.73 35.92 -0.52 3 0 10.04 -999 ? N CME A 2 >ASP~B 103 6.68 38.18 -5.46 5.97 38.11 -7.47 6.33 38.15 -6.47 2 0 12.72 -999 ? C CME A 2 >ALA~B 104 7.99 33.56 -6.27 7.25 32.24 -6.27 7.62 32.90 -6.27 2 0 6.75 -999 ? C CME A 2 >GLN~B 105 5.53 34.85 -10.73 4.51 33.94 -9.07 5.02 34.40 -9.90 2 0 9.71 -999 ? C CME A 2 >ALA~B 106 10.28 37.77 -8.49 9.84 38.87 -7.54 10.06 38.32 -8.02 2 0 13.81 -999 ? C CME A 2 >VAL~B 107 12.45 35.35 -6.49 12.22 34.30 -4.53 12.33 34.83 -5.51 3 0 10.69 -999 ? C CME A 2 >LEU~B 108 12.07 31.92 -9.81 11.73 30.10 -8.65 11.90 31.01 -9.23 3 0 8.64 -999 ? O CME A 2 >ARG~B 109 11.78 39.22 -12.01 10.75 41.62 -10.41 11.27 40.42 -11.21 2 0 17.45 -999 ? C CME A 2 >GLY.B 110 16.32 35.79 -14.37 16.20 35.19 -13.85 16.26 35.49 -14.11 1 0 11.94 -999 ? CH3 ACT A 201 >LEU.B 111 17.39 31.94 -11.59 17.48 31.89 -9.43 17.44 31.92 -10.51 3 0 8.03 -999 ? CH3 ACT A 201 >PRO~B 112 22.13 31.48 -12.91 20.20 31.20 -14.00 21.16 31.34 -13.46 3 0 5.92 -999 ? CH3 ACT A 201 >ALA~B 113 18.71 27.73 -16.00 18.73 27.35 -17.50 18.72 27.54 -16.75 2 0 9.83 -999 ? OXT ACT A 201 >ASN~B 114 21.87 24.81 -13.62 23.12 26.34 -12.76 22.50 25.57 -13.19 2 0 -3.58 -999 ? OXT ACT A 201s >LEU~B 115 19.35 28.27 -10.21 21.09 28.49 -8.88 20.22 28.38 -9.54 3 0 -4.71 -999 ? CH3 ACT A 201s >TYR~B 116 14.18 28.83 -12.33 13.67 30.69 -14.37 13.93 29.76 -13.35 3 0 11.65 -999 ? CH3 ACT A 201 >ASP.B 117 11.66 23.75 -13.33 10.74 22.67 -14.90 11.20 23.21 -14.11 2 0 10.96 -999 ? O CME A 2 >SER.B 118 10.59 27.58 -15.88 11.01 27.26 -18.27 10.80 27.42 -17.08 2 0 14.16 -999 ? O CME A 2 >ARG.B 119 5.40 22.38 -16.46 5.70 20.13 -14.38 5.55 21.25 -15.42 2 0 11.00 -999 ? O CME A 2 >PRO.B 120 3.81 28.15 -14.85 5.38 27.10 -13.63 4.60 27.62 -14.24 3 0 10.24 -999 ? O CME A 2 >LEU.B 121 3.30 25.34 -8.84 4.49 24.17 -7.51 3.90 24.75 -8.17 3 0 4.96 -999 ? O CME A 2 >GLY.B 122 -0.49 24.61 -10.83 -0.07 24.89 -10.17 -0.28 24.75 -10.50 1 0 9.44 -999 ? CB CME A 2 >SER.C -2 -10.97 44.60 26.23 -11.74 42.38 26.89 -11.35 43.49 26.56 2 0 4.90 -999 ? SG CME C 2 >ASN~C -1 -8.99 47.59 28.98 -7.72 46.08 29.84 -8.35 46.84 29.41 2 0 3.41 -999 ? OH CME C 2 >ALA~C 0 -5.80 49.63 26.68 -5.53 51.10 27.02 -5.67 50.36 26.85 2 0 5.81 -999 ? N CME C 2 >MET?C 1 -3.69 47.23 28.78 -3.59 45.98 32.74 -3.64 46.60 30.76 2 0 4.23 -999 ? CZ CME C 2 >GLU~C 3 -6.39 47.59 22.85 -6.96 47.41 20.81 -6.67 47.50 21.83 2 0 5.92 -999 ? C CME C 2 >ILE~C 4 -0.36 48.12 25.58 0.16 49.32 26.14 -0.10 48.72 25.86 3 0 5.95 -999 ? C CME C 2 >PHE~C 5 0.80 44.08 28.13 2.29 45.64 29.92 1.54 44.86 29.02 3 0 6.53 -999 ? N CME C 2 >ILE~C 6 -3.26 41.05 23.45 -3.47 39.61 23.84 -3.37 40.33 23.65 3 0 3.72 -999 ? O CME C 2 >ARG~C 7 -3.45 45.46 19.29 -2.85 48.05 17.78 -3.15 46.75 18.54 2 0 8.15 -999 ? O CME C 2 >ALA.C 8 3.04 41.90 20.45 3.60 40.83 21.40 3.32 41.36 20.93 2 0 8.53 -999 ? O CME C 2 >ASN~C 9 5.91 41.47 16.54 6.75 40.33 14.95 6.33 40.90 15.74 2 0 14.70 -999 ? O CME C 2 >GLN~C 10 2.49 35.10 16.60 0.82 34.16 15.70 1.66 34.63 16.15 2 0 13.99 -999 ? O CME C 2 >ARG~C 11 7.10 33.92 13.60 9.40 32.70 11.94 8.25 33.31 12.77 2 0 13.95 -999 ? CZ CME A 2 >SER~C 12 8.79 38.24 18.73 7.25 39.68 19.95 8.02 38.96 19.34 2 0 12.61 -999 ? O CME C 2 >TYR~C 13 5.36 35.79 21.86 2.74 35.59 20.91 4.05 35.69 21.38 3 0 11.72 -999 ? O CME C 2 >SER.C 14 8.76 32.56 19.34 9.44 33.09 17.12 9.10 32.82 18.23 2 0 16.26 -999 ? O1 GOL C 201 >VAL^C 15 11.98 30.94 20.58 12.40 29.83 22.41 12.19 30.39 21.49 3 0 15.77 -999 ? O1 GOL C 201 >GLN^C 16 13.69 32.69 16.78 12.66 31.54 15.28 13.18 32.11 16.03 2 0 13.48 -999 ? O1 GOL C 201 >ALA^C 17 17.68 28.40 18.94 17.49 26.89 18.83 17.59 27.65 18.89 2 0 12.89 -999 ? O1 GOL C 201 >ARG^C 18 20.32 32.94 16.43 20.49 36.04 16.61 20.40 34.49 16.52 2 0 5.01 -999 ? O1 GOL C 201 >SER^C 19 24.59 28.17 18.78 25.33 26.54 17.08 24.96 27.36 17.93 2 0 10.15 -999 ? O1 GOL C 201 >LEU^C 20 28.19 30.87 19.55 27.66 31.68 21.54 27.93 31.28 20.55 3 0 7.89 -999 ? C2 GOL C 201 >ARG^C 21 33.14 25.68 17.58 31.98 22.81 17.62 32.56 24.24 17.60 2 0 14.50 -999 ? O3 GOL C 201 >LEU^C 22 31.92 29.39 24.82 30.21 30.76 24.89 31.07 30.07 24.85 3 0 12.12 -999 ? O3 GOL C 201 >HIS.C 23 36.01 28.39 26.62 35.03 29.50 28.11 35.52 28.95 27.36 3 0 13.51 -999 ? SD CME D 2 >GLY.C 24 35.81 26.04 21.01 35.29 26.10 21.63 35.55 26.07 21.32 1 0 13.79 -999 ? O3 GOL C 201 >VAL^C 25 32.94 24.31 22.86 33.15 23.39 24.84 33.05 23.85 23.85 3 0 16.13 -999 ? O3 GOL C 201 >ALA^C 26 29.50 24.17 21.19 28.95 22.99 20.41 29.23 23.58 20.80 2 0 14.95 -999 ? C2 GOL C 201 >THR^C 27 26.94 26.10 23.25 27.75 27.35 24.84 27.35 26.72 24.04 2 0 13.69 -999 ? O1 GOL C 201 >SER^C 28 23.18 26.32 22.66 20.93 25.40 22.61 22.06 25.86 22.64 2 0 14.11 -999 ? O1 GOL C 201 >VAL^C 29 21.22 29.51 23.43 22.25 31.39 24.00 21.74 30.45 23.72 3 0 11.18 -999 ? O1 GOL C 201 >ARG^C 30 16.26 25.59 23.01 17.60 24.10 20.69 16.93 24.85 21.85 2 0 15.60 -999 ? O1 GOL C 201 >LEU^C 31 17.05 34.08 23.20 18.25 34.90 24.81 17.65 34.49 24.00 3 0 11.95 -999 ? O1 GOL C 201 >GLU^C 32 11.00 34.26 24.11 12.02 33.43 25.81 11.51 33.84 24.96 2 0 17.34 -999 ? O1 GOL C 201 >GLN~C 33 12.88 37.46 16.66 14.90 36.93 16.12 13.89 37.20 16.39 2 0 10.37 -999 ? O1 GOL C 201 >LEU~C 34 11.50 40.54 21.48 10.92 42.68 21.47 11.21 41.61 21.47 3 0 15.36 -999 ? O CME C 2 >PHE~C 35 14.48 38.21 25.40 12.65 38.75 27.47 13.56 38.48 26.44 3 0 16.47 -999 ? O1 GOL C 201 >TRP~C 36 17.09 34.85 19.46 20.80 34.17 20.60 18.94 34.51 20.03 3 0 8.29 -999 ? O1 GOL C 201 >ASP~C 37 15.47 42.32 18.52 14.58 41.20 16.96 15.02 41.76 17.74 2 0 11.80 -999 ? O1 GOL C 201 >VAL~C 38 17.67 43.52 22.26 16.48 44.10 24.02 17.08 43.81 23.14 3 0 13.67 -999 ? O1 GOL C 201 >LEU~C 39 21.20 40.13 22.74 21.92 39.06 24.50 21.56 39.59 23.62 3 0 9.85 -999 ? O2 GOL C 201 >GLU~C 40 21.59 40.79 17.58 20.51 39.93 15.96 21.05 40.36 16.77 2 0 5.91 -999 ? O1 GOL C 201 >GLU~C 41 20.00 48.42 21.02 18.17 49.32 21.55 19.09 48.87 21.28 2 0 15.66 -999 ? CZ CME D 2 >ILE~C 42 23.04 45.08 24.54 22.73 44.70 25.87 22.88 44.89 25.20 3 0 8.69 -999 ? CE CME D 2 >ALA~C 43 26.16 44.59 21.33 26.09 43.30 20.55 26.13 43.94 20.94 2 0 7.25 -999 ? O2 GOL C 201 >ALA~C 44 25.89 47.29 18.65 24.70 47.48 17.71 25.30 47.39 18.18 2 0 10.09 -999 ? O2 GOL C 201 >ARG~C 45 23.28 50.88 23.90 22.36 53.13 25.73 22.82 52.01 24.81 2 0 12.84 -999 ? N CME D 2 >ASP~C 46 29.86 48.37 23.27 29.25 49.51 24.95 29.56 48.94 24.11 2 0 7.37 -999 ? CZ CME D 2 >GLY.C 47 30.51 48.07 18.40 30.41 47.57 19.02 30.46 47.82 18.71 1 0 10.45 -999 ? CZ CME D 2 >MET?C 48 30.63 44.35 19.23 31.23 43.40 23.32 30.93 43.87 21.28 2 0 4.13 -999 ? CZ CME D 2 >ARG~C 49 31.53 39.72 14.57 33.96 38.86 16.24 32.74 39.29 15.40 2 0 -4.69 -999 ? O3 GOL C 201s >VAL~C 50 26.50 39.76 19.46 24.47 38.87 19.20 25.48 39.32 19.33 3 0 -4.20 -999 ? O2 GOL C 201s >THR~C 51 28.44 36.48 19.59 28.69 35.64 17.62 28.56 36.06 18.61 2 0 -3.13 -999 ? C2 GOL C 201s >GLN~C 52 33.74 39.44 21.24 35.42 40.08 20.10 34.58 39.76 20.67 2 0 8.21 -999 ? O3 GOL C 201 >LEU~C 53 27.96 40.86 23.34 26.83 41.93 24.90 27.40 41.40 24.12 3 0 5.19 -999 ? CZ CME D 2 >ILE~C 54 27.03 35.64 23.76 25.85 34.90 23.41 26.44 35.27 23.59 3 0 8.24 -999 ? O2 GOL C 201 >GLU~C 55 33.25 35.69 23.18 34.41 34.95 21.54 33.83 35.32 22.36 2 0 8.24 -999 ? O3 GOL C 201 >ARG~C 56 34.09 40.91 24.98 35.83 42.42 22.95 34.96 41.67 23.97 2 0 5.74 -999 ? OH CME D 2 >LEU~C 57 28.11 37.97 28.92 26.97 39.78 28.87 27.54 38.87 28.89 3 0 4.76 -999 ? CE CME D 2 >TYR~C 58 30.30 31.63 29.07 30.62 29.00 29.94 30.46 30.31 29.50 3 0 11.32 -999 ? SD CME D 2 >ASP~C 59 34.87 35.10 29.78 35.40 33.82 28.17 35.14 34.46 28.98 2 0 8.87 -999 ? SD CME D 2 >GLU~C 60 33.80 39.62 32.28 35.44 39.88 33.60 34.62 39.75 32.94 2 0 4.88 -999 ? SG CME D 2 >LEU~C 61 28.92 34.84 33.98 26.96 34.60 34.95 27.94 34.72 34.47 3 0 8.64 -999 ? O CME D 2 >VAL~C 62 32.41 32.33 35.23 33.13 30.61 34.04 32.77 31.47 34.64 3 0 11.26 -999 ? SD CME D 2 >GLN~C 63 36.73 36.29 37.34 38.27 34.98 38.01 37.50 35.64 37.68 2 0 11.79 -999 ? CB CME D 2 >TYR~C 64 30.61 38.16 39.56 29.20 39.87 41.28 29.91 39.01 40.42 3 0 7.54 -999 ? O CME D 2 >ARG~C 65 26.81 34.41 40.26 25.87 37.03 41.59 26.34 35.72 40.93 2 0 10.19 -999 ? O CME D 2 >GLY~C 66 32.68 30.42 39.60 32.11 30.60 39.03 32.39 30.51 39.31 1 0 14.35 -999 ? O CME D 2 >GLU.C 67 28.73 27.86 38.47 27.76 26.07 39.14 28.25 26.96 38.80 2 0 17.93 -999 ? O CME D 2 >ALA.C 68 27.93 30.19 34.32 28.38 30.55 32.90 28.15 30.37 33.61 2 0 11.85 -999 ? SD CME D 2 >ALA.C 69 24.80 28.45 35.65 24.53 28.11 37.11 24.66 28.28 36.38 2 0 16.11 -999 ? O CME D 2 >ASN~C 70 20.67 29.96 35.27 19.98 28.56 36.70 20.33 29.26 35.99 2 0 17.52 -999 ? O CME D 2 >PHE~C 71 25.16 31.61 29.69 26.55 33.63 28.27 25.85 32.62 28.98 3 0 10.60 -999 ? SD CME D 2 >THR~C 72 20.20 31.50 28.90 19.20 30.36 27.39 19.70 30.93 28.14 2 0 15.10 -999 ? O1 GOL C 201 >SER~C 73 18.08 32.86 31.80 16.74 31.15 32.81 17.41 32.00 32.30 2 0 17.42 -999 ? O CME D 2 >PHE~C 74 23.36 35.95 32.97 25.09 38.15 32.98 24.22 37.05 32.97 3 0 8.04 -999 ? O CME D 2 >LEU~C 75 21.22 35.80 27.74 23.27 35.45 27.07 22.24 35.63 27.40 3 0 10.89 -999 ? CE CME D 2 >ARG~C 76 14.59 34.28 28.94 14.42 31.32 28.22 14.51 32.80 28.58 2 0 17.86 -999 ? O1 GOL C 201 >VAL~C 77 17.63 39.12 32.45 17.33 38.59 34.56 17.48 38.85 33.50 3 0 12.51 -999 ? O CME D 2 >CYH~C 78 20.49 41.08 30.75 23.00 39.81 30.81 21.74 40.44 30.78 2 0 7.86 -999 ? O CME D 2 >CYH~C 79 17.92 42.22 28.16 18.27 40.51 25.98 18.10 41.36 27.07 2 0 12.70 -999 ? CE CME D 2 >LEU~C 80 14.52 41.95 31.65 12.44 42.15 32.32 13.48 42.05 31.98 3 0 15.89 -999 ? O CME D 2 >ARG~C 81 19.67 42.58 35.67 22.20 44.32 36.04 20.94 43.45 35.86 2 0 7.27 -999 ? O CME D 2 >TYR~C 82 19.66 47.21 27.66 20.08 48.91 25.45 19.87 48.06 26.55 3 0 12.04 -999 ? N CME D 2 >GLN~C 83 14.75 46.82 27.34 15.07 48.34 25.86 14.91 47.58 26.60 2 0 16.68 -999 ? N CME D 2 >VAL~C 84 14.69 48.72 33.16 14.21 47.57 34.97 14.45 48.14 34.06 3 0 15.51 -999 ? O CME D 2 >LEU~C 85 19.31 50.25 33.40 20.32 49.23 35.06 19.81 49.74 34.23 3 0 11.38 -999 ? O CME D 2 >GLN~C 86 18.16 51.95 28.24 17.88 51.53 26.16 18.02 51.74 27.20 2 0 15.12 -999 ? N CME D 2 >ALA~C 87 13.38 53.32 31.64 12.37 52.20 31.95 12.87 52.76 31.79 2 0 18.99 -999 ? N CME C 2 >GLU~C 88 14.22 52.77 36.60 14.72 52.02 38.51 14.47 52.39 37.56 2 0 17.42 -999 ? O CME D 2 >GLY.C 89 17.16 56.95 33.09 17.42 56.31 33.49 17.29 56.63 33.29 1 0 17.95 -999 ? N CME D 2 >ARG.C 90 19.05 53.15 37.38 19.62 53.80 40.35 19.34 53.47 38.87 2 0 15.48 -999 ? O CME D 2 >ILE.C 91 21.48 52.68 30.46 22.08 51.40 30.01 21.78 52.04 30.24 3 0 11.24 -999 ? N CME D 2 >PRO.C 92 23.19 57.36 28.44 21.18 56.37 28.75 22.19 56.86 28.60 3 0 14.76 -999 ? N CME D 2 >ALA.C 93 18.07 55.49 26.02 16.57 55.63 26.30 17.32 55.56 26.16 2 0 18.22 -999 ? N CME D 2 >ASP.C 94 21.06 57.49 23.45 22.30 58.29 21.92 21.68 57.89 22.68 2 0 18.30 -999 ? N CME D 2 >ALA.C 95 21.69 53.30 20.98 20.90 52.55 19.89 21.30 52.93 20.43 2 0 16.01 -999 ? CZ CME D 2 >THR.C 96 24.81 55.40 20.16 24.18 57.25 19.09 24.49 56.33 19.63 2 0 18.06 -999 ? CZ CME D 2 >VAL.C 97 26.21 55.90 23.71 25.83 57.46 25.24 26.02 56.68 24.48 3 0 14.34 -999 ? N CME D 2 >PRO~C 98 30.14 54.13 23.28 28.21 53.60 24.35 29.18 53.87 23.82 3 0 11.74 -999 ? OH CME D 2 >ILE~C 99 26.94 49.96 28.07 25.86 49.16 28.50 26.40 49.56 28.29 3 0 6.89 -999 ? N CME D 2 >ARG~C 100 33.38 48.16 26.61 34.40 47.76 23.75 33.89 47.96 25.18 2 0 6.20 -999 ? OH CME D 2 >SER~C 101 31.51 54.90 28.42 29.64 56.04 27.35 30.58 55.47 27.88 2 0 11.85 -999 ? N CME D 2 >LEU~C 102 27.96 54.14 31.61 26.24 54.76 30.41 27.10 54.45 31.01 3 0 10.07 -999 ? N CME D 2 >ASP~C 103 30.29 56.07 36.14 31.23 55.69 38.00 30.76 55.88 37.07 2 0 12.50 -999 ? C CME D 2 >ALA~C 104 28.78 51.47 36.42 29.47 50.10 36.30 29.12 50.79 36.36 2 0 6.63 -999 ? C CME D 2 >GLN~C 105 30.52 51.55 41.52 29.33 50.10 42.59 29.93 50.82 42.06 2 0 10.78 -999 ? C CME D 2 >ALA~C 106 26.62 55.60 39.07 27.10 56.70 38.13 26.86 56.15 38.60 2 0 13.73 -999 ? C CME D 2 >VAL~C 107 24.35 53.33 36.97 24.45 52.48 34.93 24.40 52.91 35.95 3 0 10.72 -999 ? C CME D 2 >LEU~C 108 24.70 49.67 40.03 25.07 48.08 38.57 24.89 48.88 39.30 3 0 8.69 -999 ? O CME D 2 >ARG~C 109 24.27 57.17 43.70 27.24 57.99 43.71 25.75 57.58 43.70 2 0 17.39 -999 ? C CME D 2 >GLY.C 110 20.59 53.16 45.02 20.70 52.73 44.33 20.65 52.95 44.68 1 0 16.96 -999 ? O CME D 2 >LEU.C 111 19.50 49.53 41.94 19.50 49.73 39.79 19.50 49.63 40.87 3 0 13.34 -999 ? O CME D 2 >PRO~C 112 14.82 48.85 43.38 16.79 48.49 44.37 15.80 48.67 43.88 3 0 17.34 -999 ? O CME D 2 >ALA~C 113 18.21 44.68 45.79 18.12 44.06 47.17 18.17 44.37 46.48 2 0 17.03 -999 ? O CME D 2 >ASN~C 114 14.92 42.32 42.98 13.72 43.98 42.33 14.32 43.15 42.65 2 0 17.45 -999 ? O CME D 2 >LEU~C 115 17.58 46.10 40.00 15.75 46.51 38.81 16.66 46.31 39.40 3 0 13.87 -999 ? O CME D 2 >TYR~C 116 22.68 46.29 42.19 23.13 47.82 44.51 22.91 47.05 43.35 3 0 11.68 -999 ? O CME D 2 >ASP.C 117 25.15 41.19 42.63 26.07 39.95 44.03 25.61 40.57 43.33 2 0 10.80 -999 ? O CME D 2 >SER.C 118 26.40 44.77 45.54 24.74 45.41 47.17 25.57 45.09 46.35 2 0 13.84 -999 ? O CME D 2 >ARG.C 119 31.61 39.37 45.68 31.16 37.24 43.48 31.39 38.30 44.58 2 0 11.22 -999 ? O CME D 2 >PRO.C 120 33.12 45.44 44.39 31.56 44.33 43.19 32.34 44.88 43.79 3 0 10.19 -999 ? O CME D 2 >LEU.C 121 33.56 42.80 38.28 31.97 41.99 37.08 32.76 42.40 37.68 3 0 5.05 -999 ? O CME D 2 >GLY.C 122 37.41 42.13 40.14 36.97 42.48 39.55 37.19 42.31 39.85 1 0 9.50 -999 ? CB CME D 2 >SER.D -2 36.53 44.24 33.07 36.57 43.00 30.96 36.55 43.62 32.01 2 0 3.93 -999 ? SG CME D 2 >ASN~D -1 34.62 47.39 30.39 33.33 45.97 29.46 33.98 46.68 29.92 2 0 3.41 -999 ? OH CME D 2 >ALA~D 0 31.42 49.24 32.82 31.11 50.70 32.53 31.26 49.97 32.67 2 0 5.89 -999 ? N CME D 2 >MET?D 1 29.33 46.96 30.55 29.23 46.07 26.45 29.28 46.51 28.50 2 0 3.90 -999 ? CZ CME D 2 >GLU~D 3 30.60 47.00 37.58 32.34 46.34 38.61 31.47 46.67 38.10 2 0 5.91 -999 ? C CME D 2 >ILE~D 4 25.99 47.47 33.83 25.47 48.68 33.38 25.73 48.08 33.60 3 0 5.88 -999 ? C CME D 2 >PHE~D 5 24.83 43.74 30.87 23.45 45.51 29.19 24.14 44.63 30.03 3 0 6.44 -999 ? N CME D 2 >ILE~D 6 28.83 40.36 35.31 29.07 39.02 34.77 28.95 39.69 35.04 3 0 3.67 -999 ? O CME D 2 >ARG~D 7 29.04 44.33 39.97 28.54 46.84 41.66 28.79 45.58 40.81 2 0 8.26 -999 ? O CME D 2 >ALA.D 8 22.53 40.98 38.28 21.92 40.04 37.25 22.23 40.51 37.76 2 0 8.48 -999 ? O CME D 2 >ASN~D 9 19.72 40.30 42.21 19.14 39.23 43.96 19.43 39.76 43.08 2 0 14.53 -999 ? O CME D 2 >GLN~D 10 22.82 33.80 41.37 24.22 32.60 42.43 23.52 33.20 41.90 2 0 14.33 -999 ? O CME D 2 >ARG~D 11 15.52 35.09 45.28 12.79 33.68 44.96 14.16 34.38 45.12 2 0 21.79 -999 ? O CME D 2 >SER~D 12 16.63 37.52 39.57 18.31 38.89 38.47 17.47 38.21 39.02 2 0 12.44 -999 ? O CME D 2 >TYR~D 13 19.97 35.03 36.34 22.63 34.73 37.13 21.30 34.88 36.74 3 0 11.76 -999 ? O CME D 2 >SER.D 14 16.61 31.82 38.82 16.02 32.20 41.16 16.31 32.01 39.99 2 0 18.53 -999 ? O CME D 2 >VAL^D 15 13.37 30.24 37.53 12.96 29.39 35.55 13.17 29.81 36.54 3 0 21.03 -999 ? O CME D 2 >GLN^D 16 11.47 32.02 41.26 12.67 30.70 42.43 12.07 31.36 41.84 2 0 22.30 -999 ? O CME D 2 >ALA^D 17 7.16 28.26 39.32 7.14 26.73 39.43 7.15 27.49 39.38 2 0 21.84 -999 ? CZ CME C 2 >ARG^D 18 3.93 33.33 41.01 4.66 36.17 41.91 4.29 34.75 41.46 2 0 16.01 -999 ? CZ CME C 2 >SER^D 19 0.33 27.85 39.44 -1.32 26.10 39.77 -0.50 26.98 39.60 2 0 18.91 -999 ? CZ CME C 2 >LEU^D 20 -1.52 30.62 36.20 -0.38 32.42 36.75 -0.95 31.52 36.47 3 0 12.98 -999 ? CZ CME C 2 >ARG^D 21 -8.85 27.43 37.73 -7.98 26.35 40.50 -8.41 26.89 39.11 2 0 18.67 -999 ? CZ CME C 2 >LEU^D 22 -4.21 28.75 31.51 -2.36 29.92 31.88 -3.29 29.33 31.69 3 0 13.06 -999 ? SD CME C 2 >HIS.D 23 -9.43 29.31 28.28 -9.88 30.88 26.95 -9.66 30.09 27.62 3 0 12.42 -999 ? SD CME C 2 >GLY.D 24 -9.89 26.26 33.65 -9.12 26.27 33.43 -9.51 26.26 33.54 1 0 16.80 -999 ? SD CME C 2 >VAL^D 25 -6.63 24.26 33.75 -6.09 22.91 32.08 -6.36 23.58 32.92 3 0 18.70 -999 ? SD CME C 2 >ALA^D 26 -4.20 24.70 36.66 -4.32 24.06 38.06 -4.26 24.38 37.36 2 0 19.65 -999 ? CZ CME C 2 >THR^D 27 -0.82 25.21 34.98 -0.92 25.59 32.83 -0.87 25.40 33.90 2 0 17.42 -999 ? SD CME C 2 >SER^D 28 2.64 25.75 36.41 4.59 25.19 37.75 3.62 25.47 37.08 2 0 21.10 -999 ? CZ CME C 2 >VAL^D 29 4.16 28.87 34.80 3.12 30.55 33.87 3.64 29.71 34.34 3 0 16.10 -999 ? CZ CME C 2 >ARG^D 30 8.85 25.14 35.26 11.36 24.96 37.07 10.11 25.05 36.17 2 0 25.09 -999 ? CE CME C 2 >LEU^D 31 8.61 33.49 34.89 7.32 34.16 33.26 7.97 33.82 34.07 3 0 16.17 -999 ? CE CME C 2 >GLU^D 32 14.64 33.66 34.10 13.65 32.97 32.33 14.15 33.32 33.21 2 0 18.72 -999 ? O CME D 2 >GLN~D 33 12.41 36.74 41.61 10.44 36.11 42.13 11.43 36.43 41.87 2 0 20.36 -999 ? CZ CME C 2 >LEU~D 34 13.95 39.97 36.98 14.53 42.09 37.06 14.24 41.03 37.02 3 0 15.35 -999 ? O CME D 2 >PHE~D 35 10.69 37.58 33.06 12.56 37.90 30.97 11.62 37.74 32.01 3 0 17.40 -999 ? CE CME C 2 >TRP~D 36 8.38 34.37 38.87 4.80 33.63 37.39 6.59 34.00 38.13 3 0 16.35 -999 ? CZ CME C 2 >ASP~D 37 10.11 41.54 40.08 11.05 40.34 41.57 10.58 40.94 40.83 2 0 19.66 -999 ? CZ CME C 2 >VAL~D 38 7.80 43.08 36.59 8.94 43.79 34.83 8.37 43.43 35.71 3 0 14.45 -999 ? CE CME C 2 >LEU~D 39 4.19 39.79 35.88 4.11 38.79 33.94 4.15 39.29 34.91 3 0 10.83 -999 ? CE CME C 2 >GLU~D 40 4.19 40.12 41.07 4.53 39.25 42.91 4.36 39.69 41.99 2 0 15.68 -999 ? CZ CME C 2 >GLU~D 41 5.84 47.77 38.30 7.77 48.55 37.81 6.81 48.16 38.06 2 0 15.95 -999 ? CE CME C 2 >ILE~D 42 2.46 44.93 34.66 2.73 44.67 33.24 2.59 44.80 33.95 3 0 8.70 -999 ? CE CME C 2 >ALA~D 43 -0.68 44.19 37.77 -0.66 42.82 38.43 -0.67 43.51 38.10 2 0 8.59 -999 ? CZ CME C 2 >ALA~D 44 -0.35 46.56 40.77 0.88 46.66 41.71 0.26 46.61 41.24 2 0 12.84 -999 ? CZ CME C 2 >ARG~D 45 1.80 51.16 35.70 3.12 53.37 34.05 2.46 52.27 34.88 2 0 12.97 -999 ? N CME C 2 >ASP~D 46 -4.09 48.20 35.93 -3.52 49.57 34.49 -3.80 48.88 35.21 2 0 7.95 -999 ? OH CME C 2 >GLY.D 47 -5.17 47.41 40.62 -4.97 46.94 40.02 -5.07 47.17 40.32 1 0 10.36 -999 ? OH CME C 2 >MET?D 48 -5.05 43.70 39.74 -5.71 43.10 35.58 -5.38 43.40 37.66 2 0 4.16 -999 ? CZ CME C 2 >ARG~D 49 -5.13 38.97 44.41 -4.45 39.61 47.34 -4.79 39.29 45.87 2 0 16.18 -999 ? CZ CME C 2 >VAL~D 50 -0.92 39.12 39.14 1.12 38.30 39.41 0.10 38.71 39.28 3 0 10.43 -999 ? CZ CME C 2 >THR~D 51 -2.86 35.85 38.82 -3.27 35.01 40.76 -3.06 35.43 39.79 2 0 12.19 -999 ? CZ CME C 2 >GLN~D 52 -8.02 39.03 37.34 -9.80 39.31 38.43 -8.91 39.17 37.89 2 0 8.51 -999 ? OH CME C 2 >LEU~D 53 -2.44 40.58 35.41 -1.22 41.71 33.94 -1.83 41.15 34.68 3 0 5.19 -999 ? CZ CME C 2 >ILE~D 54 -1.14 35.65 34.32 0.15 35.01 34.48 -0.50 35.33 34.40 3 0 9.33 -999 ? CZ CME C 2 >GLU~D 55 -5.51 33.17 35.37 -6.24 32.70 37.30 -5.87 32.93 36.33 2 0 11.44 -999 ? CZ CME C 2 >ARG~D 56 -8.53 40.43 33.80 -10.20 41.78 36.00 -9.37 41.10 34.90 2 0 5.81 -999 ? OH CME C 2 >LEU~D 57 -2.48 38.16 29.57 -1.44 40.09 29.80 -1.96 39.12 29.68 3 0 4.70 -999 ? CE CME C 2 >TYR~D 58 -4.49 31.67 28.71 -4.60 29.15 27.48 -4.55 30.41 28.09 3 0 11.52 -999 ? SD CME C 2 >ASP~D 59 -9.15 35.14 28.52 -9.60 33.73 30.06 -9.38 34.43 29.29 2 0 9.03 -999 ? SD CME C 2 >GLU~D 60 -8.19 39.90 26.51 -9.83 40.46 25.29 -9.01 40.18 25.90 2 0 4.79 -999 ? SG CME C 2 >LEU~D 61 -3.20 35.58 24.16 -1.26 35.38 23.15 -2.23 35.48 23.65 3 0 8.58 -999 ? O CME C 2 >VAL~D 62 -6.71 33.12 22.56 -7.30 31.24 23.58 -7.00 32.18 23.07 3 0 11.32 -999 ? SD CME C 2 >GLN~D 63 -11.03 35.97 23.02 -11.73 37.47 24.34 -11.38 36.72 23.68 2 0 8.28 -999 ? SG CME C 2 >TYR~D 64 -4.98 39.32 18.94 -3.56 41.21 17.40 -4.27 40.27 18.17 3 0 7.51 -999 ? O CME C 2 >ARG~D 65 -1.58 35.83 17.62 -0.40 38.43 16.56 -0.99 37.13 17.09 2 0 10.34 -999 ? O CME C 2 >GLY~D 66 -7.18 31.70 18.02 -6.59 31.80 18.62 -6.88 31.75 18.32 1 0 14.34 -999 ? O CME C 2 >GLU.D 67 -3.28 28.94 19.00 -2.60 27.13 18.09 -2.94 28.03 18.54 2 0 17.70 -999 ? OH CME A 2 >ALA.D 68 -2.23 30.83 23.12 -2.72 31.22 24.52 -2.48 31.02 23.82 2 0 11.88 -999 ? SD CME C 2 >ALA.D 69 0.91 29.06 21.88 1.22 28.79 20.41 1.06 28.92 21.15 2 0 16.42 -999 ? O CME C 2 >ASN~D 70 4.93 30.73 22.42 5.56 29.54 20.80 5.24 30.14 21.61 2 0 17.48 -999 ? O CME C 2 >PHE~D 71 0.49 31.97 28.07 -0.81 33.83 29.74 -0.16 32.90 28.91 3 0 10.57 -999 ? SD CME C 2 >THR~D 72 5.38 31.56 28.91 6.28 30.17 30.31 5.83 30.87 29.61 2 0 16.84 -999 ? CE CME C 2 >SER~D 73 7.53 33.24 26.26 8.96 31.67 25.10 8.25 32.46 25.68 2 0 17.54 -999 ? O CME C 2 >PHE~D 74 2.23 36.45 25.39 0.46 38.64 25.60 1.34 37.55 25.50 3 0 8.09 -999 ? O CME C 2 >LEU~D 75 4.45 35.85 30.56 2.40 35.42 31.17 3.42 35.63 30.87 3 0 10.99 -999 ? CE CME C 2 >ARG~D 76 11.19 34.44 29.17 11.07 31.41 29.69 11.13 32.93 29.43 2 0 19.61 -999 ? CE CME C 2 >VAL~D 77 7.96 39.54 26.04 8.13 39.22 23.84 8.05 39.38 24.94 3 0 12.51 -999 ? O CME C 2 >CYH~D 78 5.17 41.37 27.94 2.66 40.12 27.87 3.92 40.74 27.91 2 0 7.98 -999 ? O CME C 2 >CYH~D 79 7.78 42.30 30.58 7.34 40.46 32.65 7.56 41.38 31.61 2 0 12.74 -999 ? CE CME C 2 >LEU~D 80 11.06 42.37 27.05 13.07 42.60 26.30 12.07 42.49 26.67 3 0 15.88 -999 ? O CME C 2 >ARG~D 81 6.03 43.39 23.11 3.43 45.08 22.98 4.73 44.23 23.05 2 0 7.37 -999 ? O CME C 2 >TYR~D 82 5.83 47.37 31.52 5.17 49.02 33.70 5.50 48.20 32.61 3 0 11.80 -999 ? N CME C 2 >GLN~D 83 10.83 46.79 31.83 10.42 48.21 33.37 10.63 47.50 32.60 2 0 16.53 -999 ? N CME C 2 >VAL~D 84 10.92 49.23 26.22 11.33 48.23 24.30 11.12 48.73 25.26 3 0 15.55 -999 ? O CME C 2 >LEU~D 85 6.32 50.83 26.09 5.30 49.87 24.41 5.81 50.35 25.25 3 0 11.46 -999 ? O CME C 2 >GLN~D 86 7.49 52.10 31.31 7.64 51.56 33.37 7.57 51.83 32.34 2 0 15.05 -999 ? N CME C 2 >ALA~D 87 12.30 53.66 28.00 13.32 52.59 27.65 12.81 53.13 27.82 2 0 19.11 -999 ? N CME D 2 >GLU.D 88 11.37 53.34 23.06 12.55 54.28 21.56 11.96 53.81 22.31 2 0 19.49 -999 ? O CME C 2 >GLY.D 89 8.51 57.42 26.86 8.27 56.81 26.38 8.39 57.11 26.62 1 0 17.98 -999 ? N CME C 2 >ARG.D 90 6.57 54.13 22.16 5.82 55.12 19.31 6.19 54.63 20.73 2 0 15.66 -999 ? O CME C 2 >ILE.D 91 4.21 52.99 29.18 3.56 51.70 29.56 3.88 52.34 29.37 3 0 11.28 -999 ? N CME C 2 >PRO.D 92 2.44 57.70 31.15 4.40 56.59 31.10 3.42 57.15 31.12 3 0 14.79 -999 ? N CME C 2 >ALA.D 93 7.30 55.95 34.19 8.73 56.48 34.29 8.01 56.21 34.24 2 0 18.74 -999 ? N CME C 2 >ASP.D 94 4.45 58.77 36.96 3.52 59.25 38.79 3.99 59.01 37.88 2 0 19.67 -999 ? N CME C 2 >ALA.D 95 3.01 54.30 38.04 3.57 53.15 38.86 3.29 53.72 38.45 2 0 15.91 -999 ? CZ CME C 2 >THR.D 96 0.19 56.54 39.38 -0.35 58.53 40.05 -0.08 57.53 39.71 2 0 18.63 -999 ? N CME C 2 >VAL.D 97 -0.94 56.47 35.72 -0.47 57.92 34.07 -0.71 57.20 34.89 3 0 14.47 -999 ? N CME C 2 >PRO~D 98 -4.62 54.15 36.29 -2.63 53.86 35.29 -3.63 54.01 35.79 3 0 11.94 -999 ? N CME C 2 >ILE~D 99 -1.34 50.07 31.63 -0.27 49.23 31.34 -0.81 49.65 31.48 3 0 7.01 -999 ? N CME C 2 >ARG~D 100 -7.87 48.22 32.65 -8.92 47.25 35.36 -8.40 47.74 34.00 2 0 6.07 -999 ? OH CME C 2 >SER~D 101 -6.00 54.98 31.24 -4.32 56.16 32.49 -5.16 55.57 31.87 2 0 11.85 -999 ? N CME C 2 >LEU~D 102 -2.23 54.61 28.18 -0.48 55.05 29.42 -1.35 54.83 28.80 3 0 10.14 -999 ? N CME C 2 >ASP~D 103 -4.46 56.97 23.91 -5.13 56.93 21.91 -4.80 56.95 22.91 2 0 12.80 -999 ? C CME C 2 >ALA~D 104 -3.16 52.36 23.12 -3.86 51.00 23.13 -3.51 51.68 23.12 2 0 6.78 -999 ? C CME C 2 >GLN~D 105 -3.77 54.49 17.24 -2.59 56.22 16.83 -3.18 55.35 17.04 2 0 14.50 -999 ? C CME C 2 >ALA~D 106 -0.74 56.58 20.76 -1.17 57.74 21.65 -0.96 57.16 21.21 2 0 14.00 -999 ? C CME C 2 >VAL~D 107 1.41 54.21 22.85 1.19 53.19 24.81 1.30 53.70 23.83 3 0 10.81 -999 ? C CME C 2 >LEU~D 108 1.13 50.72 19.61 0.86 49.00 20.85 0.99 49.86 20.23 3 0 8.80 -999 ? O CME C 2 >ARG~D 109 0.31 57.66 16.93 -0.93 60.11 18.31 -0.31 58.89 17.62 2 0 17.36 -999 ? C CME C 2 >GLY.D 110 5.19 54.50 14.85 5.07 53.87 15.32 5.13 54.19 15.09 1 0 16.98 -999 ? O CME C 2 >LEU.D 111 6.34 50.70 17.69 6.50 50.85 19.84 6.42 50.77 18.77 3 0 13.58 -999 ? O CME C 2 >PRO.D 112 10.78 49.50 16.23 8.89 49.70 15.03 9.83 49.60 15.63 3 0 17.23 -999 ? O CME C 2 >ALA.D 113 7.26 46.09 13.39 7.15 45.67 11.91 7.21 45.88 12.65 2 0 16.85 -999 ? O CME C 2 >ASN.D 114 10.57 43.40 15.86 11.84 45.00 16.55 11.21 44.20 16.20 2 0 15.93 -999 ? O1 GOL C 201 >LEU.D 115 8.12 47.04 19.17 9.91 47.26 20.43 9.01 47.15 19.80 3 0 13.97 -999 ? O CME C 2 >TYR.D 116 2.89 47.64 17.23 2.43 49.51 15.19 2.66 48.57 16.21 3 0 11.59 -999 ? O CME C 2 >ASP.D 117 0.49 42.61 16.07 -0.38 41.54 14.49 0.06 42.07 15.28 2 0 10.99 -999 ? O CME C 2 >SER.D 118 -0.78 46.59 13.76 -0.49 46.15 11.43 -0.64 46.37 12.59 2 0 13.86 -999 ? O CME C 2 >ARG.D 119 -5.75 41.14 12.83 -5.84 39.02 15.08 -5.79 40.08 13.96 2 0 11.03 -999 ? O CME C 2 >PRO.D 120 -7.56 47.00 14.89 -5.94 45.78 15.90 -6.75 46.39 15.40 3 0 10.16 -999 ? O CME C 2 >LEU.D 121 -7.90 43.96 20.70 -6.40 42.94 21.85 -7.15 43.45 21.27 3 0 4.95 -999 ? O CME C 2 >GLY.D 122 -11.70 43.10 18.71 -11.30 43.41 19.37 -11.50 43.25 19.04 1 0 9.49 -999 ? CB CME C 2