REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 30-MAR-07 2PD1 COMPND HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: NITROSOMONAS EUROPAEA; SOURCE 3 ORGANISM_TAXID: 915; SOURCE 4 STRAIN: IFO 14298; SOURCE 5 ATCC: 19718; SOURCE 6 GENE: NE2512; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 8 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 11 EXPRESSION_SYSTEM_PLASMID: PET15B AUTHOR J.OSIPIUK,E.EVDOKIMOVA,O.KAGAN,A.SAVCHENKO,A.EDWARDS,A.JOACHIMIAK, AUTHOR 2 MIDWEST CENTER FOR STRUCTURAL GENOMICS (MCSG) HET MSE A 1 8 HET MSE A 75 8 HET MSE B 1 8 HET MSE B 75 8 HET MSE C 1 8 HET MSE C 75 8 HET MSE D 1 8 HET MSE D 75 8 HET ACT A 501 4 HET ACT B 502 4 HET ACT C 503 4 SITE 1 AC1 5 TRP A 40 VAL A 52 ASP A 54 HIS A 65 SITE 1 AC2 5 TRP B 40 VAL B 52 HIS B 65 ILE B 70 SITE 1 AC3 4 TRP C 40 VAL C 52 ASP C 54 HIS C 65 >GLY.A -1 1.14 7.48 -3.70 1.04 7.52 -2.87 1.09 7.50 -3.28 1 0 16.54 -999 ? O ACT C 503 >HIS.A 0 0.63 2.65 -4.88 1.54 2.35 -6.74 1.09 2.50 -5.81 3 0 19.86 -999 ? O ACT C 503 >MET?A 1 4.54 3.77 -2.96 5.24 1.77 -5.45 4.89 2.77 -4.20 2 0 22.30 -999 ? O ACT C 503 >THR.A 2 5.28 5.47 0.38 4.81 7.57 0.79 5.05 6.52 0.58 2 0 15.11 -999 ? O ACT A 501 >LYS.A 3 5.08 2.81 3.00 0.95 1.12 1.99 3.01 1.97 2.49 2 0 15.82 -999 ? O ACT C 503 >LEU^A 4 8.55 3.15 6.15 9.04 1.07 6.04 8.80 2.11 6.10 3 0 13.25 -999 ? O ACT A 501 >ALA^A 5 7.07 6.48 8.63 5.64 7.02 8.72 6.35 6.75 8.67 2 0 10.14 -999 ? O ACT A 501 >LEU^A 6 9.80 8.35 12.04 11.56 7.21 11.88 10.68 7.78 11.96 3 0 5.77 -999 ? O ACT A 501 >PHE^A 7 4.11 9.93 15.65 2.48 11.68 17.17 3.30 10.80 16.41 3 0 10.76 -999 ? O ACT A 501 >VAL^A 8 8.66 11.39 16.90 10.73 11.70 16.28 9.69 11.55 16.59 3 0 5.63 -999 ? O ACT A 501 >ARG^A 9 4.15 12.93 21.45 1.14 13.40 20.88 2.64 13.17 21.17 2 0 14.14 -999 ? OXT ACT C 503 >LEU^A 10 10.60 16.78 20.41 11.87 16.18 18.78 11.24 16.48 19.60 3 0 6.64 -999 ? CH3 ACT A 501 >GLU.A 11 8.65 17.34 27.29 6.65 18.05 26.99 7.65 17.69 27.14 2 0 15.43 -999 ? CH3 ACT A 501 >ALA.A 12 11.06 20.97 25.30 10.45 22.24 24.76 10.76 21.60 25.03 2 0 13.81 -999 ? CH3 ACT A 501 >LYS.A 13 13.03 21.95 28.39 18.88 21.48 30.19 15.95 21.71 29.29 2 0 18.34 -999 ? CH3 ACT A 501 >PRO.A 14 11.27 23.20 32.19 11.60 24.10 30.16 11.44 23.65 31.17 3 0 19.71 -999 ? CH3 ACT A 501 >GLY.A 15 12.33 28.07 28.83 12.21 27.38 28.38 12.27 27.73 28.60 1 0 20.25 -999 ? CH3 ACT A 501 >GLN~A 16 15.58 25.35 26.58 16.93 26.84 25.93 16.26 26.09 26.26 2 0 17.48 -999 ? CH3 ACT A 501 >GLU~A 17 8.46 25.60 25.93 9.21 26.72 27.59 8.84 26.16 26.76 2 0 18.98 -999 ? CH3 ACT A 501 >ALA~A 18 10.55 28.75 21.40 10.60 30.23 21.67 10.57 29.49 21.54 2 0 17.91 -999 ? CH3 ACT A 501 >ALA~A 19 14.13 27.60 20.84 15.17 27.48 21.97 14.65 27.54 21.40 2 0 15.35 -999 ? CH3 ACT A 501 >LEU~A 20 12.31 23.05 20.96 12.31 20.90 20.50 12.31 21.97 20.73 3 0 10.28 -999 ? CH3 ACT A 501 >ALA~A 21 10.21 25.33 17.67 9.13 26.32 18.07 9.67 25.82 17.87 2 0 13.50 -999 ? CH3 ACT A 501 >ASP~A 22 13.66 28.66 16.58 12.51 30.39 17.11 13.08 29.52 16.85 2 0 16.31 -999 ? OXT ACT A 501 >PHE~A 23 16.47 22.52 16.41 17.88 20.31 15.44 17.18 21.41 15.92 3 0 7.88 -999 ? CH3 ACT A 501 >LEU~A 24 11.36 21.97 14.75 11.23 20.09 15.84 11.29 21.03 15.30 3 0 7.28 -999 ? CH3 ACT A 501 >ALA~A 25 11.58 25.13 11.61 10.89 26.48 11.88 11.23 25.80 11.74 2 0 11.74 -999 ? OXT ACT A 501 >SER~A 26 15.24 25.85 10.68 16.72 25.42 12.54 15.98 25.64 11.61 2 0 10.90 -999 ? OXT ACT A 501 >ALA~A 27 15.68 22.14 9.94 15.41 21.01 11.01 15.55 21.58 10.48 2 0 6.30 -999 ? OXT ACT A 501 >LEU~A 28 12.27 23.37 6.55 10.69 23.01 5.07 11.48 23.19 5.81 3 0 10.26 -999 ? OXT ACT A 501 >PRO~A 29 16.55 25.01 5.25 15.70 22.97 4.84 16.12 23.99 5.04 3 0 11.45 -999 ? OXT ACT A 501 >LEU~A 30 18.36 19.67 7.14 20.10 20.58 8.04 19.23 20.12 7.59 3 0 8.67 -999 ? OXT ACT A 501 >ALA~A 31 14.76 17.72 5.17 13.41 17.92 5.92 14.09 17.82 5.55 2 0 6.46 -999 ? OXT ACT A 501 >ASN~A 32 14.28 20.69 1.30 12.48 21.71 1.89 13.38 21.20 1.59 2 0 11.90 -999 ? OXT ACT A 501 >ALA~A 33 17.70 17.92 0.80 19.01 18.51 1.28 18.36 18.22 1.04 2 0 12.28 -999 ? OXT ACT A 501 >GLU.A 34 17.44 14.34 4.36 16.78 13.78 6.33 17.11 14.06 5.35 2 0 6.40 -999 ? OXT ACT A 501 >SER.A 35 16.04 12.56 -1.31 17.97 11.29 -2.00 17.00 11.93 -1.65 2 0 14.88 -999 ? OXT ACT A 501 >GLY.A 36 14.67 9.55 0.54 14.51 10.27 0.79 14.59 9.91 0.66 1 0 12.36 -999 ? O ACT A 501 >THR^A 37 12.45 11.59 2.88 13.04 12.51 4.77 12.74 12.05 3.82 2 0 7.38 -999 ? OXT ACT A 501 >THR^A 38 9.25 11.88 0.86 8.30 10.33 -0.29 8.77 11.11 0.29 2 0 13.66 -999 ? O ACT A 501 >ALA^A 39 7.33 14.03 3.41 5.84 13.61 3.59 6.59 13.82 3.50 2 0 11.24 -999 ? O ACT A 501 >TRP^A 40 11.31 15.47 8.53 11.49 19.29 9.59 11.40 17.38 9.06 3 0 -4.11 -999 ? OXT ACT A 501s >PHE^A 41 4.28 16.86 7.90 2.95 16.20 5.48 3.62 16.53 6.69 3 0 11.20 -999 ? OXT ACT A 501 >ALA^A 42 7.67 19.66 12.07 8.71 20.77 12.00 8.19 20.22 12.04 2 0 7.49 -999 ? OXT ACT A 501 >LEU^A 43 4.47 18.12 15.01 3.89 16.68 13.56 4.18 17.40 14.29 3 0 9.98 -999 ? OXT ACT A 501 >LYS^A 44 3.76 21.56 17.68 3.38 25.65 21.29 3.57 23.60 19.49 2 0 17.14 -999 ? CH3 ACT A 501 >PHE.A 45 1.73 17.38 19.47 2.25 15.34 17.62 1.99 16.36 18.55 3 0 13.07 -999 ? O ACT A 501 >GLY.A 46 1.14 22.13 22.93 1.91 22.23 22.51 1.53 22.18 22.72 1 0 17.52 -999 ? CH3 ACT A 501 >PRO.A 47 1.45 24.36 26.59 2.69 24.16 24.70 2.07 24.26 25.65 3 0 19.08 -999 ? O ACT B 502 >SER.A 48 6.12 22.28 25.46 5.72 21.09 27.51 5.92 21.69 26.48 2 0 17.26 -999 ? CH3 ACT A 501 >THR^A 49 5.33 19.29 23.23 4.17 17.62 24.03 4.75 18.45 23.63 2 0 14.48 -999 ? CH3 ACT A 501 >PHE^A 50 7.69 21.36 19.99 7.24 23.96 20.97 7.47 22.66 20.48 3 0 12.40 -999 ? CH3 ACT A 501 >GLY^A 51 7.32 16.37 17.11 7.42 17.08 16.73 7.37 16.72 16.92 1 0 7.70 -999 ? CH3 ACT A 501 >VAL^A 52 8.12 15.24 13.64 10.11 15.41 12.78 9.11 15.33 13.21 3 0 -4.56 -999 ? O ACT A 501s >PHE^A 53 4.01 11.96 10.37 3.05 9.75 8.94 3.53 10.86 9.65 3 0 10.03 -999 ? O ACT A 501 >ASP^A 54 9.47 12.33 8.26 10.66 11.45 9.76 10.07 11.89 9.01 2 0 -3.76 -999 ? O ACT A 501s >ALA^A 55 7.41 9.36 5.53 6.02 9.63 4.91 6.72 9.49 5.22 2 0 10.68 -999 ? O ACT A 501 >PHE^A 56 11.12 7.53 5.32 11.82 9.21 7.46 11.47 8.37 6.39 3 0 7.67 -999 ? O ACT A 501 >ALA.A 57 9.41 4.77 0.35 10.03 4.98 -1.00 9.72 4.87 -0.33 2 0 15.81 -999 ? O ACT A 501 >ASP~A 58 12.40 1.57 0.95 13.75 2.83 -0.02 13.08 2.20 0.46 2 0 16.01 -999 ? O ACT A 501 >GLU~A 59 14.64 -0.22 6.93 13.24 0.65 8.32 13.94 0.21 7.63 2 0 13.04 -999 ? O ACT A 501 >ALA~A 60 16.92 2.68 3.35 17.44 2.38 1.97 17.18 2.53 2.66 2 0 15.50 -999 ? O ACT A 501 >GLY~A 61 15.25 6.14 3.18 15.29 5.59 3.87 15.27 5.87 3.52 1 0 11.65 -999 ? O ACT A 501 >ARG~A 62 11.34 4.43 9.06 9.97 1.81 9.84 10.65 3.12 9.45 2 0 11.91 -999 ? O ACT A 501 >GLN~A 63 17.54 2.37 8.33 17.45 2.51 10.45 17.50 2.44 9.39 2 0 11.62 -999 ? O ACT A 501 >ALA~A 64 19.24 7.69 5.99 19.07 7.91 4.49 19.15 7.80 5.24 2 0 11.15 -999 ? O ACT A 501 >HIS~A 65 14.91 11.26 8.66 14.30 12.93 9.76 14.60 12.10 9.21 3 0 -3.60 -999 ? O ACT A 501s >LEU~A 66 17.52 7.19 11.75 15.56 6.70 12.62 16.54 6.94 12.18 3 0 7.10 -999 ? O ACT A 501 >ASN~A 67 22.25 7.80 9.68 22.12 6.01 10.80 22.18 6.90 10.24 2 0 11.66 -999 ? O ACT A 501 >GLY~A 68 21.13 12.33 8.60 21.18 12.38 9.43 21.16 12.36 9.02 1 0 8.65 -999 ? OXT ACT A 501 >GLN~A 69 23.28 16.76 7.24 23.80 18.35 5.96 23.54 17.56 6.60 2 0 12.23 -999 ? OXT ACT A 501 >ILE~A 70 17.24 16.51 10.78 15.91 17.04 10.37 16.58 16.78 10.57 3 0 -3.69 -999 ? OXT ACT A 501s >ALA~A 71 19.26 13.81 13.63 19.24 12.28 13.23 19.25 13.05 13.43 2 0 5.64 -999 ? CH3 ACT A 501 >ALA~A 72 22.90 14.91 14.06 23.96 15.02 12.91 23.43 14.97 13.48 2 0 9.95 -999 ? CH3 ACT A 501 >ALA~A 73 21.89 18.57 14.71 21.17 19.57 13.68 21.53 19.07 14.19 2 0 8.76 -999 ? CH3 ACT A 501 >LEU~A 74 18.01 16.76 17.00 16.30 17.03 18.34 17.16 16.89 17.67 3 0 5.42 -999 ? CH3 ACT A 501 >MET?A 75 21.79 15.19 18.87 23.54 11.32 18.86 22.67 13.26 18.87 2 0 11.12 -999 ? CH3 ACT A 501 >ALA~A 76 24.33 18.07 19.05 24.92 18.80 17.87 24.63 18.43 18.46 2 0 12.33 -999 ? CH3 ACT A 501 >ASN~A 77 21.26 21.39 19.94 22.82 22.39 18.87 22.04 21.89 19.40 2 0 12.80 -999 ? CH3 ACT A 501 >ALA~A 78 19.62 17.69 22.67 19.81 16.18 22.65 19.71 16.93 22.66 2 0 10.56 -999 ? CH3 ACT A 501 >ALA~A 79 20.70 18.68 26.15 22.08 18.54 26.73 21.39 18.61 26.44 2 0 15.63 -999 ? CH3 ACT A 501 >THR~A 80 20.05 22.35 25.44 21.20 23.89 24.41 20.62 23.12 24.93 2 0 15.79 -999 ? CH3 ACT A 501 >LEU~A 81 16.37 21.67 22.57 16.91 23.14 21.07 16.64 22.41 21.82 3 0 11.48 -999 ? CH3 ACT A 501 >LEU~A 82 15.23 17.39 24.58 14.71 17.16 22.49 14.97 17.27 23.54 3 0 10.04 -999 ? CH3 ACT A 501 >SER.A 83 13.81 17.41 28.85 11.46 17.47 28.69 12.63 17.44 28.77 2 0 15.27 -999 ? CH3 ACT A 501 >SER.A 84 14.07 13.74 27.70 11.71 13.39 27.27 12.89 13.56 27.49 2 0 13.58 -999 ? CH3 ACT A 501 >PRO.A 85 16.42 10.29 26.25 15.19 11.96 25.38 15.80 11.12 25.81 3 0 12.44 -999 ? CH3 ACT A 501 >PRO.A 86 15.04 13.04 20.43 13.78 11.98 21.98 14.41 12.51 21.20 3 0 7.52 -999 ? CH3 ACT A 501 >ASN^A 87 9.12 9.51 22.49 8.21 7.58 22.71 8.66 8.55 22.60 2 0 12.58 -999 ? CH3 ACT A 501 >ILE^A 88 11.94 7.53 17.59 12.98 7.96 16.77 12.46 7.75 17.18 3 0 7.27 -999 ? O ACT A 501 >GLU^A 89 6.08 5.49 18.77 4.04 5.97 19.19 5.06 5.73 18.98 2 0 13.34 -999 ? O ACT A 501 >LYS^A 90 8.29 3.28 13.77 13.67 2.39 14.04 10.98 2.83 13.91 2 0 10.86 -999 ? O ACT A 501 >VAL^A 91 5.07 3.40 11.79 3.73 5.11 12.19 4.40 4.26 11.99 3 0 12.29 -999 ? O ACT A 501 >GLU^A 92 4.60 -0.94 9.20 4.21 -3.02 9.21 4.40 -1.98 9.21 2 0 18.57 -999 ? O ACT A 501 >LEU^A 93 2.06 4.27 5.34 2.90 6.18 5.99 2.48 5.23 5.67 3 0 13.32 -999 ? O ACT C 503 >LEU^A 94 -2.91 1.29 6.24 -3.13 -0.15 7.92 -3.02 0.57 7.08 3 0 12.48 -999 ? O ACT C 503 >ALA^A 95 -2.38 4.21 2.77 -3.93 4.25 2.63 -3.15 4.23 2.70 2 0 10.73 -999 ? O ACT C 503 >ALA^A 96 -1.09 7.70 1.97 0.41 7.66 2.09 -0.34 7.68 2.03 2 0 12.09 -999 ? O ACT C 503 >LYS^A 97 -2.14 10.71 -0.07 -6.35 15.40 -1.27 -4.24 13.05 -0.67 2 0 11.17 -999 ? O ACT C 503 >LEU.A 98 2.08 12.62 -1.10 3.34 11.36 -0.01 2.71 11.99 -0.55 3 0 14.92 -999 ? O ACT C 503 >PRO.A 99 1.15 17.46 -2.04 0.75 15.46 -3.03 0.95 16.46 -2.54 3 0 15.85 -999 ? O ACT C 503 >ALA.A 100 2.13 14.06 -6.92 1.44 14.00 -8.32 1.78 14.03 -7.62 2 0 20.19 -999 ? O ACT C 503 >GLY.A 101 5.94 13.82 -7.41 5.72 13.42 -6.75 5.83 13.62 -7.08 1 0 20.59 -999 ? OXT ACT A 501 >MET?B 1 -4.06 24.89 41.93 -2.43 24.46 44.51 -3.25 24.67 43.22 2 0 22.46 -999 ? O ACT B 502 >THR.B 2 -6.19 24.78 38.76 -8.31 24.86 38.78 -7.25 24.82 38.77 2 0 15.37 -999 ? O ACT B 502 >LYS.B 3 -3.66 25.02 35.95 -1.49 26.64 40.22 -2.58 25.83 38.09 2 0 21.07 -999 ? O ACT B 502 >LEU^B 4 -4.33 21.83 32.71 -2.25 21.43 32.20 -3.29 21.63 32.45 3 0 13.79 -999 ? O ACT B 502 >ALA^B 5 -8.23 23.07 30.89 -8.86 24.45 30.93 -8.55 23.76 30.91 2 0 10.59 -999 ? O ACT B 502 >LEU^B 6 -10.51 20.28 27.81 -9.39 18.40 27.56 -9.95 19.34 27.68 3 0 5.98 -999 ? O ACT B 502 >PHE^B 7 -13.12 25.81 24.52 -15.22 27.15 23.26 -14.17 26.48 23.89 3 0 10.67 -999 ? O ACT B 502 >VAL^B 8 -14.57 21.39 23.45 -14.52 19.23 23.88 -14.55 20.31 23.67 3 0 5.61 -999 ? O ACT B 502 >ARG^B 9 -17.57 25.75 18.49 -17.57 28.52 19.90 -17.57 27.13 19.20 2 0 13.94 -999 ? CH3 ACT B 502 >LEU^B 10 -20.42 19.50 21.03 -19.38 18.14 22.35 -19.90 18.82 21.69 3 0 6.13 -999 ? CH3 ACT B 502 >GLU.B 11 -22.40 21.62 14.44 -23.19 23.50 15.06 -22.80 22.56 14.75 2 0 14.84 -999 ? CH3 ACT B 502 >ALA.B 12 -25.45 18.78 16.79 -26.63 19.32 17.57 -26.04 19.05 17.18 2 0 13.33 -999 ? CH3 ACT B 502 >LYS.B 13 -26.83 16.89 13.78 -24.80 11.17 11.99 -25.82 14.03 12.88 2 0 14.39 -999 ? CH3 ACT C 503 >PRO.B 14 -28.97 19.01 10.52 -29.40 18.27 12.59 -29.18 18.64 11.56 3 0 19.33 -999 ? CH3 ACT B 502 >GLY.B 15 -32.95 17.13 14.68 -32.21 17.27 14.98 -32.58 17.20 14.83 1 0 19.68 -999 ? CH3 ACT B 502 >GLN~B 16 -29.57 14.07 16.21 -31.04 12.73 16.95 -30.30 13.40 16.58 2 0 17.16 -999 ? CH3 ACT B 502 >GLU~B 17 -30.37 21.21 17.22 -31.47 20.28 15.66 -30.92 20.74 16.44 2 0 18.31 -999 ? CH3 ACT B 502 >ALA~B 18 -32.52 18.49 22.18 -34.00 18.14 22.14 -33.26 18.32 22.16 2 0 17.30 -999 ? CH3 ACT B 502 >ALA~B 19 -30.70 15.16 22.26 -30.61 14.22 21.09 -30.65 14.69 21.67 2 0 14.51 -999 ? CH3 ACT B 502 >LEU~B 20 -26.53 17.55 21.49 -24.31 17.63 21.33 -25.42 17.59 21.41 3 0 9.69 -999 ? CH3 ACT B 502 >ALA~B 21 -28.48 19.17 25.23 -29.56 20.27 25.13 -29.02 19.72 25.18 2 0 12.87 -999 ? CH3 ACT B 502 >ASP~B 22 -31.00 15.29 26.70 -32.94 16.13 26.51 -31.97 15.71 26.60 2 0 15.53 -999 ? CH3 ACT B 502 >PHE~B 23 -24.62 13.39 25.68 -22.12 12.22 26.21 -23.37 12.81 25.95 3 0 6.98 -999 ? CH3 ACT B 502 >LEU~B 24 -24.36 18.43 27.48 -22.79 18.77 26.04 -23.58 18.60 26.76 3 0 6.56 -999 ? CH3 ACT B 502 >ALA~B 25 -26.92 17.85 31.18 -28.32 18.45 31.16 -27.62 18.15 31.17 2 0 11.68 -999 ? OXT ACT B 502 >SER~B 26 -26.98 14.09 31.93 -26.62 12.63 30.01 -26.80 13.36 30.97 2 0 10.44 -999 ? OXT ACT B 502 >ALA~B 27 -23.16 13.98 32.00 -22.30 14.57 30.90 -22.73 14.28 31.45 2 0 5.95 -999 ? OXT ACT B 502 >LEU~B 28 -24.17 17.21 35.55 -23.76 18.76 37.09 -23.97 17.99 36.32 3 0 10.15 -999 ? OXT ACT B 502 >PRO~B 29 -25.32 12.90 37.15 -23.22 13.72 37.07 -24.27 13.31 37.11 3 0 11.31 -999 ? OXT ACT B 502 >LEU~B 30 -20.16 11.39 34.08 -21.25 9.64 33.31 -20.70 10.52 33.70 3 0 8.46 -999 ? OXT ACT B 502 >ALA~B 31 -18.22 15.01 35.83 -18.55 16.36 35.14 -18.38 15.69 35.49 2 0 6.26 -999 ? OXT ACT B 502 >ASN~B 32 -20.40 15.31 40.23 -21.60 17.04 39.97 -21.00 16.17 40.10 2 0 11.83 -999 ? OXT ACT B 502 >ALA~B 33 -17.47 11.92 40.16 -18.09 10.62 39.69 -17.78 11.27 39.93 2 0 12.20 -999 ? OXT ACT B 502 >GLU.B 34 -14.54 12.40 35.90 -14.50 13.22 33.94 -14.52 12.81 34.92 2 0 6.39 -999 ? OXT ACT B 502 >SER.B 35 -11.93 13.69 41.33 -10.41 11.83 41.69 -11.17 12.76 41.51 2 0 14.98 -999 ? OXT ACT B 502 >GLY.B 36 -9.31 15.33 39.06 -10.10 15.43 38.93 -9.70 15.38 38.99 1 0 12.65 -999 ? OXT ACT B 502 >THR^B 37 -11.91 17.46 37.30 -13.16 16.95 35.64 -12.54 17.21 36.47 2 0 7.60 -999 ? OXT ACT B 502 >THR^B 38 -12.00 20.67 39.32 -10.38 21.81 40.17 -11.19 21.24 39.75 2 0 13.93 -999 ? OXT ACT B 502 >ALA^B 39 -14.73 22.42 37.35 -14.52 23.94 37.22 -14.62 23.18 37.29 2 0 11.25 -999 ? OXT ACT B 502 >TRP^B 40 -16.95 18.54 32.38 -20.88 18.36 32.14 -18.92 18.45 32.26 3 0 -4.17 -999 ? OXT ACT B 502s >PHE^B 41 -18.49 25.54 33.44 -17.51 26.84 35.75 -18.00 26.19 34.60 3 0 11.14 -999 ? OXT ACT B 502 >ALA^B 42 -21.91 22.04 29.80 -23.07 21.03 30.12 -22.49 21.53 29.96 2 0 7.62 -999 ? OXT ACT B 502 >LEU^B 43 -21.05 25.50 26.70 -19.29 25.97 27.86 -20.17 25.73 27.28 3 0 9.79 -999 ? CH3 ACT B 502 >LYS^B 44 -24.96 26.06 24.81 -31.04 25.82 23.05 -28.00 25.94 23.93 2 0 16.99 -999 ? CH3 ACT B 502 >PHE.B 45 -21.33 28.13 22.13 -18.90 27.61 23.45 -20.11 27.87 22.79 3 0 12.46 -999 ? CH3 ACT B 502 >GLY.B 46 -26.60 28.48 19.87 -26.58 27.73 20.31 -26.59 28.10 20.09 1 0 16.69 -999 ? CH3 ACT B 502 >PRO.B 47 -29.80 27.85 16.91 -28.94 26.82 18.72 -29.37 27.34 17.82 3 0 18.52 -999 ? CH3 ACT B 502 >SER.B 48 -27.05 23.61 17.32 -26.38 24.08 15.04 -26.71 23.84 16.18 2 0 16.63 -999 ? CH3 ACT B 502 >THR^B 49 -23.73 24.57 18.85 -22.40 25.83 17.72 -23.06 25.20 18.28 2 0 13.99 -999 ? CH3 ACT B 502 >PHE^B 50 -25.01 22.05 22.40 -27.79 22.30 21.98 -26.40 22.18 22.19 3 0 11.63 -999 ? CH3 ACT B 502 >GLY^B 51 -19.61 22.48 24.23 -20.21 22.46 24.78 -19.91 22.47 24.50 1 0 6.97 -999 ? CH3 ACT B 502 >VAL^B 52 -17.81 21.88 27.47 -17.78 19.85 28.42 -17.79 20.87 27.95 3 0 -4.51 -999 ? C ACT B 502s >PHE^B 53 -14.14 25.96 30.22 -11.77 26.92 31.36 -12.96 26.44 30.79 3 0 10.51 -999 ? O ACT B 502 >ASP^B 54 -13.85 20.61 32.18 -13.16 19.46 30.55 -13.51 20.03 31.37 2 0 4.46 -999 ? O ACT B 502 >ALA^B 55 -10.47 22.59 34.42 -10.69 23.88 35.17 -10.58 23.23 34.80 2 0 11.29 -999 ? O ACT B 502 >PHE^B 56 -8.47 18.95 34.13 -10.44 18.22 32.28 -9.45 18.58 33.21 3 0 8.17 -999 ? O ACT B 502 >ALA.B 57 -5.07 20.59 38.68 -5.03 19.85 40.01 -5.05 20.22 39.34 2 0 16.24 -999 ? O ACT B 502 >ASP~B 58 -1.77 17.89 37.44 -2.74 16.22 38.35 -2.26 17.05 37.89 2 0 16.37 -999 ? O ACT B 502 >GLU~B 59 -1.11 15.84 31.13 -2.15 17.21 29.83 -1.63 16.52 30.48 2 0 13.30 -999 ? O ACT B 502 >ALA~B 60 -3.13 13.34 34.99 -2.65 12.71 36.31 -2.89 13.03 35.65 2 0 15.70 -999 ? O ACT B 502 >GLY~B 61 -6.51 14.94 35.79 -6.11 14.91 35.04 -6.31 14.92 35.41 1 0 11.96 -999 ? O ACT B 502 >ARG~B 62 -6.19 18.92 29.62 -3.70 20.53 28.83 -4.94 19.73 29.23 2 0 12.26 -999 ? O ACT B 502 >GLN~B 63 -3.52 12.79 30.02 -4.05 13.09 27.99 -3.78 12.94 29.01 2 0 11.78 -999 ? O ACT B 502 >ALA~B 64 -8.30 11.03 33.15 -8.32 11.11 34.69 -8.31 11.07 33.92 2 0 11.22 -999 ? O ACT B 502 >HIS~B 65 -12.58 15.14 31.21 -14.46 15.75 30.51 -13.52 15.45 30.86 3 0 -3.69 -999 ? O ACT B 502s >LEU~B 66 -8.76 12.87 27.46 -8.23 14.84 26.54 -8.49 13.85 27.00 3 0 7.38 -999 ? O ACT B 502 >ASN~B 67 -8.90 8.17 29.36 -7.21 8.51 28.12 -8.05 8.34 28.74 2 0 11.44 -999 ? O ACT B 502 >GLY~B 68 -13.16 8.67 31.18 -13.37 8.79 30.42 -13.27 8.73 30.80 1 0 8.88 -999 ? O ACT B 502 >GLN~B 69 -17.18 6.68 33.44 -18.49 5.93 34.94 -17.83 6.31 34.19 2 0 12.23 -999 ? OXT ACT B 502 >ILE~B 70 -17.96 12.66 29.87 -18.35 13.82 30.46 -18.16 13.24 30.17 3 0 -3.68 -999 ? OXT ACT B 502s >ALA~B 71 -15.58 10.60 26.60 -14.06 10.51 26.75 -14.82 10.56 26.67 2 0 6.33 -999 ? O ACT B 502 >ALA~B 72 -16.81 6.99 26.42 -16.66 5.94 27.56 -16.73 6.47 26.99 2 0 10.48 -999 ? CH3 ACT B 502 >ALA~B 73 -20.50 8.04 26.45 -21.25 8.75 27.56 -20.87 8.40 27.01 2 0 8.56 -999 ? CH3 ACT B 502 >LEU~B 74 -18.89 11.77 23.87 -19.16 13.70 23.01 -19.03 12.73 23.44 3 0 5.15 -999 ? CH3 ACT B 502 >MET?B 75 -18.16 8.00 21.52 -14.96 5.40 20.54 -16.56 6.70 21.03 2 0 12.82 -999 ? CH3 ACT B 502 >ALA~B 76 -21.15 5.68 22.06 -21.63 5.18 23.39 -21.39 5.43 22.72 2 0 12.40 -999 ? CH3 ACT B 502 >ASN~B 77 -24.03 9.36 21.93 -25.16 8.32 23.38 -24.60 8.84 22.65 2 0 11.66 -999 ? CH3 ACT B 502 >ALA~B 78 -21.42 10.50 18.43 -19.88 10.58 18.40 -20.65 10.54 18.42 2 0 10.42 -999 ? CH3 ACT B 502 >ALA~B 79 -22.62 8.65 15.26 -22.80 7.13 15.17 -22.71 7.89 15.21 2 0 14.21 -999 ? CH3 ACT C 503 >THR~B 80 -26.14 9.92 15.93 -26.92 8.20 16.95 -26.53 9.06 16.44 2 0 15.89 -999 ? CH3 ACT B 502 >LEU~B 81 -25.04 13.21 19.33 -26.14 13.15 21.16 -25.59 13.18 20.24 3 0 10.91 -999 ? CH3 ACT B 502 >LEU~B 82 -21.48 14.87 16.70 -20.88 15.47 18.74 -21.18 15.17 17.72 3 0 9.83 -999 ? CH3 ACT B 502 >SER.B 83 -22.22 16.61 12.63 -22.48 19.01 12.87 -22.35 17.81 12.75 2 0 13.83 -999 ? CH3 ACT C 503 >SER.B 84 -18.41 16.52 13.06 -18.12 18.87 13.61 -18.26 17.69 13.34 2 0 10.45 -999 ? CH3 ACT C 503 >PRO.B 85 -14.80 14.04 13.98 -16.32 15.31 15.07 -15.56 14.67 14.53 3 0 6.93 -999 ? CH3 ACT C 503 >PRO.B 86 -16.41 15.08 20.10 -15.74 16.49 18.50 -16.07 15.78 19.30 3 0 7.56 -999 ? CH3 ACT B 502 >ASN^B 87 -13.79 21.31 17.73 -12.12 22.50 17.15 -12.95 21.90 17.44 2 0 12.23 -999 ? OXT ACT C 503 >ILE^B 88 -10.68 18.25 21.95 -10.78 17.09 22.49 -10.73 17.67 22.22 3 0 7.30 -999 ? O ACT B 502 >GLU^B 89 -9.24 24.07 20.62 -9.79 26.07 20.27 -9.51 25.07 20.45 2 0 13.28 -999 ? O ACT B 502 >LYS^B 90 -6.01 21.92 25.13 -2.78 16.45 24.93 -4.39 19.18 25.03 2 0 12.84 -999 ? O ACT B 502 >VAL^B 91 -5.72 25.10 27.22 -7.55 26.37 27.21 -6.64 25.74 27.22 3 0 12.57 -999 ? O ACT B 502 >GLU^B 92 -0.80 26.07 29.41 1.12 26.90 28.84 0.16 26.48 29.13 2 0 19.37 -999 ? O ACT B 502 >LEU^B 93 -5.64 27.87 33.78 -7.65 27.10 33.44 -6.64 27.49 33.61 3 0 15.03 -999 ? O ACT B 502 >LEU^B 94 -2.99 32.95 32.24 -1.90 33.08 30.38 -2.44 33.01 31.31 3 0 21.11 -999 ? O ACT B 502 >ALA^B 95 -5.29 32.43 36.25 -5.34 33.96 36.39 -5.32 33.20 36.32 2 0 21.74 -999 ? O ACT B 502 >ALA^B 96 -8.60 31.05 37.66 -8.47 29.51 37.68 -8.53 30.28 37.67 2 0 17.59 -999 ? O ACT B 502 >LYS^B 97 -11.27 32.20 40.12 -15.59 36.50 41.95 -13.43 34.35 41.03 2 0 23.77 -999 ? OXT ACT B 502 >LEU.B 98 -12.84 28.03 41.76 -11.52 26.96 40.35 -12.18 27.50 41.05 3 0 16.91 -999 ? OXT ACT B 502 >PRO.B 99 -17.48 28.35 43.22 -15.64 29.47 43.90 -16.56 28.91 43.56 3 0 19.03 -999 ? OXT ACT B 502 >ALA.B 100 -14.23 28.64 47.92 -14.97 28.73 49.24 -14.60 28.68 48.58 2 0 23.63 -999 ? OXT ACT B 502 >MET?C 1 2.98 25.48 2.47 6.68 25.10 5.11 4.83 25.29 3.79 2 0 13.84 -999 ? OXT ACT A 501 >THR.C 2 0.78 23.36 4.70 1.16 21.29 4.14 0.97 22.32 4.42 2 0 13.94 -999 ? OXT ACT C 503 >LYS.C 3 0.38 25.07 8.12 -1.77 29.22 5.24 -0.70 27.14 6.68 2 0 18.11 -999 ? OXT ACT C 503 >LEU^C 4 -3.44 23.59 10.14 -4.00 25.47 11.11 -3.72 24.53 10.62 3 0 12.31 -999 ? OXT ACT C 503 >ALA^C 5 -2.55 19.26 10.92 -1.13 18.63 10.99 -1.84 18.94 10.96 2 0 9.06 -999 ? OXT ACT C 503 >LEU^C 6 -5.91 16.33 12.41 -7.68 17.61 12.51 -6.80 16.97 12.46 3 0 4.67 -999 ? OXT ACT C 503 >PHE^C 7 -1.42 12.30 15.81 -0.58 9.77 16.67 -1.00 11.03 16.24 3 0 9.59 -999 ? OXT ACT C 503 >VAL^C 8 -5.43 10.75 16.12 -7.47 10.06 15.51 -6.45 10.40 15.81 3 0 6.37 -999 ? OXT ACT C 503 >ARG^C 9 -1.72 5.89 20.10 1.21 6.47 19.35 -0.25 6.18 19.72 2 0 14.66 -999 ? OXT ACT C 503 >LEU^C 10 -7.60 4.53 15.90 -8.65 6.05 14.69 -8.13 5.29 15.30 3 0 8.93 -999 ? O ACT C 503 >GLU^C 11 -6.14 2.53 21.46 -4.11 2.08 21.09 -5.13 2.31 21.28 2 0 15.94 -999 ? OXT ACT C 503 >ALA.C 12 -9.08 -1.48 17.79 -8.55 -2.32 16.63 -8.81 -1.90 17.21 2 0 15.81 -999 ? O ACT C 503 >LYS.C 13 -11.54 -3.66 19.68 -17.53 -2.26 21.10 -14.54 -2.96 20.39 2 0 19.45 -999 ? CH3 ACT B 502 >PRO.C 14 -10.71 -7.09 22.37 -10.76 -6.65 20.17 -10.74 -6.87 21.27 3 0 22.20 -999 ? O ACT C 503 >GLY.C 15 -11.71 -8.96 16.70 -11.47 -8.21 16.70 -11.59 -8.59 16.70 1 0 22.05 -999 ? O ACT C 503 >GLN~C 16 -14.20 -5.05 15.96 -15.36 -5.78 14.33 -14.78 -5.41 15.14 2 0 19.21 -999 ? O ACT C 503 >GLU~C 17 -7.18 -6.10 16.13 -8.28 -7.84 16.85 -7.73 -6.97 16.49 2 0 20.89 -999 ? O ACT C 503 >ALA~C 18 -8.65 -6.22 10.38 -8.99 -7.68 9.86 -8.82 -6.95 10.12 2 0 19.16 -999 ? O ACT C 503 >ALA~C 19 -11.90 -4.29 10.11 -13.13 -4.48 10.96 -12.51 -4.38 10.54 2 0 16.63 -999 ? O ACT C 503 >LEU~C 20 -9.72 -0.76 12.76 -9.40 1.30 13.45 -9.56 0.27 13.10 3 0 11.98 -999 ? O ACT C 503 >ALA~C 21 -7.13 -1.49 9.10 -6.18 -2.70 9.16 -6.65 -2.10 9.13 2 0 14.41 -999 ? O ACT C 503 >ASP~C 22 -10.30 -3.42 5.95 -9.18 -5.30 6.08 -9.74 -4.36 6.01 2 0 16.98 -999 ? O ACT C 503 >PHE~C 23 -12.75 2.52 8.44 -13.71 5.16 8.55 -13.23 3.84 8.50 3 0 8.79 -999 ? O ACT C 503 >LEU~C 24 -7.47 3.10 8.14 -7.63 3.99 10.11 -7.55 3.54 9.13 3 0 8.02 -999 ? O ACT C 503 >ALA~C 25 -7.08 1.83 3.91 -6.57 0.39 3.68 -6.82 1.11 3.79 2 0 12.43 -999 ? O ACT C 503 >SER~C 26 -10.50 2.11 2.19 -12.43 2.07 3.63 -11.46 2.09 2.91 2 0 11.32 -999 ? O ACT C 503 >ALA~C 27 -10.71 5.86 3.04 -10.60 6.45 4.49 -10.66 6.15 3.76 2 0 6.88 -999 ? O ACT C 503 >LEU~C 28 -6.78 5.93 0.10 -4.86 6.62 -0.63 -5.82 6.28 -0.26 3 0 10.93 -999 ? O ACT C 503 >PRO~C 29 -10.54 5.41 -2.55 -9.80 7.34 -1.69 -10.17 6.37 -2.12 3 0 12.18 -999 ? O ACT C 503 >LEU~C 30 -12.78 9.39 1.52 -14.70 8.36 1.55 -13.74 8.87 1.53 3 0 9.18 -999 ? O ACT C 503 >ALA~C 31 -8.94 11.70 1.14 -7.76 11.12 1.95 -8.35 11.41 1.55 2 0 7.01 -999 ? O ACT C 503 >ASN~C 32 -7.80 11.04 -3.58 -6.14 9.70 -3.27 -6.97 10.37 -3.42 2 0 12.55 -999 ? O ACT C 503 >ALA~C 33 -11.37 13.79 -3.10 -12.72 13.09 -2.89 -12.05 13.44 -2.99 2 0 12.49 -999 ? O ACT C 503 >GLU~C 34 -11.68 15.33 1.66 -11.38 14.84 3.76 -11.53 15.08 2.71 2 0 6.63 -999 ? O ACT C 503 >SER.C 35 -8.75 19.12 -2.29 -9.86 19.39 -4.43 -9.30 19.25 -3.36 2 0 15.52 -999 ? O ACT C 503 >GLY.C 36 -8.05 21.04 0.95 -7.98 20.22 0.87 -8.01 20.63 0.91 1 0 12.29 -999 ? OXT ACT C 503 >THR^C 37 -6.53 17.89 2.50 -7.37 16.24 3.61 -6.95 17.06 3.05 2 0 7.26 -999 ? O ACT C 503 >THR^C 38 -2.96 18.29 1.33 -1.80 20.06 1.28 -2.38 19.18 1.31 2 0 13.13 -999 ? OXT ACT C 503 >ALA^C 39 -1.54 15.11 2.79 -0.14 15.33 3.34 -0.84 15.22 3.07 2 0 10.95 -999 ? OXT ACT C 503 >TRP^C 40 -6.43 11.77 5.82 -6.69 7.89 5.04 -6.56 9.83 5.43 3 0 -4.44 -999 ? O ACT C 503s >PHE^C 41 0.59 10.20 5.98 2.26 11.80 4.40 1.42 11.00 5.19 3 0 10.92 -999 ? O ACT C 503 >ALA^C 42 -3.35 5.95 7.54 -4.26 5.03 6.74 -3.81 5.49 7.14 2 0 8.18 -999 ? O ACT C 503 >LEU^C 43 -0.56 5.67 11.31 0.16 7.75 10.94 -0.20 6.71 11.12 3 0 10.12 -999 ? O ACT C 503 >LYS^C 44 -0.37 1.29 11.81 -0.77 -4.95 10.90 -0.57 -1.83 11.36 2 0 18.40 -999 ? O ACT C 503 >PHE^C 45 1.23 3.65 15.97 1.00 6.45 15.50 1.12 5.05 15.73 3 0 13.49 -999 ? OXT ACT C 503 >GLY^C 46 0.89 -2.26 16.02 0.23 -1.95 15.58 0.56 -2.11 15.80 1 0 18.28 -999 ? O ACT C 503 >PRO.C 47 -0.35 -6.17 17.38 -1.05 -4.70 15.84 -0.70 -5.43 16.61 3 0 20.29 -999 ? O ACT C 503 >SER.C 48 -4.38 -3.19 17.46 -4.11 -3.50 19.78 -4.25 -3.34 18.62 2 0 19.11 -999 ? O ACT C 503 >THR^C 49 -3.13 0.40 17.39 -2.09 1.12 19.16 -2.61 0.76 18.28 2 0 16.08 -999 ? O ACT C 503 >PHE^C 50 -4.73 0.52 13.27 -4.50 -2.25 12.87 -4.61 -0.86 13.07 3 0 13.69 -999 ? O ACT C 503 >GLY^C 51 -3.96 6.28 13.54 -3.96 5.90 12.82 -3.96 6.09 13.18 1 0 8.52 -999 ? O ACT C 503 >VAL^C 52 -4.28 9.09 11.00 -6.11 9.37 9.75 -5.20 9.23 10.37 3 0 -4.54 -999 ? O ACT C 503s >PHE^C 53 0.16 13.32 10.36 1.32 15.86 10.31 0.74 14.59 10.33 3 0 9.13 -999 ? OXT ACT C 503 >ASP^C 54 -4.59 14.55 7.45 -6.01 14.57 8.99 -5.30 14.56 8.22 2 0 -3.02 -999 ? OXT ACT C 503s >ALA^C 55 -2.12 18.19 6.82 -0.67 18.10 6.39 -1.39 18.15 6.61 2 0 9.92 -999 ? OXT ACT C 503 >PHE^C 56 -5.73 20.22 6.86 -6.80 17.78 7.80 -6.27 19.00 7.33 3 0 6.93 -999 ? OXT ACT C 503 >ALA.C 57 -3.08 24.68 4.00 -3.38 25.21 2.59 -3.23 24.95 3.30 2 0 15.19 -999 ? OXT ACT C 503 >ASP~C 58 -5.93 27.71 5.50 -7.21 27.13 3.90 -6.57 27.42 4.70 2 0 15.48 -999 ? OXT ACT C 503 >GLU~C 59 -9.42 26.68 11.15 -8.43 25.11 12.27 -8.93 25.90 11.71 2 0 12.18 -999 ? OXT ACT C 503 >ALA~C 60 -10.85 26.04 6.18 -11.08 26.98 4.99 -10.96 26.51 5.58 2 0 15.14 -999 ? OXT ACT C 503 >GLY~C 61 -9.15 22.88 4.87 -9.37 23.08 5.65 -9.26 22.98 5.26 1 0 11.24 -999 ? OXT ACT C 503 >ARG~C 62 -6.61 21.24 11.49 -5.46 23.07 13.64 -6.04 22.15 12.56 2 0 10.88 -999 ? OXT ACT C 503 >GLN~C 63 -12.60 24.18 10.64 -12.59 22.90 12.36 -12.59 23.54 11.50 2 0 10.84 -999 ? CH3 ACT C 503 >ALA~C 64 -13.66 20.75 5.77 -13.26 21.25 4.37 -13.46 21.00 5.07 2 0 10.90 -999 ? CH3 ACT C 503 >HIS~C 65 -10.13 15.85 7.28 -9.82 13.80 7.57 -9.98 14.83 7.42 3 0 -3.55 -999 ? C ACT C 503s >LEU~C 66 -13.32 18.37 11.26 -11.61 18.18 12.61 -12.47 18.28 11.93 3 0 6.34 -999 ? CH3 ACT C 503 >ASN~C 67 -17.40 19.51 8.11 -17.74 20.65 9.88 -17.57 20.08 9.00 2 0 10.88 -999 ? CH3 ACT C 503 >GLY~C 68 -16.15 15.61 5.62 -16.28 15.25 6.33 -16.21 15.43 5.97 1 0 7.89 -999 ? CH3 ACT C 503 >GLN~C 69 -17.61 12.37 2.23 -19.64 11.97 2.70 -18.63 12.17 2.47 2 0 11.79 -999 ? CH3 ACT C 503 >ILE~C 70 -12.31 10.52 6.18 -11.04 10.24 5.76 -11.67 10.38 5.97 3 0 4.18 -999 ? O ACT C 503 >ALA~C 71 -14.49 11.86 9.72 -14.32 13.36 10.09 -14.41 12.61 9.90 2 0 3.85 -999 ? CH3 ACT C 503 >ALA~C 72 -18.20 11.06 9.23 -19.03 11.49 7.97 -18.62 11.28 8.60 2 0 8.80 -999 ? CH3 ACT C 503 >ALA~C 73 -17.50 7.43 8.36 -16.78 6.98 7.10 -17.14 7.20 7.73 2 0 8.85 -999 ? CH3 ACT C 503 >LEU~C 74 -13.82 7.73 11.56 -12.64 6.69 13.10 -13.23 7.21 12.33 3 0 6.24 -999 ? CH3 ACT C 503 >MET?C 75 -17.69 8.50 13.75 -18.65 12.44 14.86 -18.17 10.47 14.31 2 0 9.30 -999 ? CH3 ACT C 503 >ALA~C 76 -20.39 6.18 12.34 -20.87 6.14 10.90 -20.63 6.16 11.62 2 0 12.09 -999 ? CH3 ACT C 503 >ASN~C 77 -17.36 2.60 11.84 -18.59 2.53 10.10 -17.98 2.57 10.97 2 0 12.75 -999 ? CH3 ACT C 503 >ALA~C 78 -16.17 4.26 16.08 -16.08 5.69 16.63 -16.12 4.98 16.36 2 0 10.81 -999 ? CH3 ACT C 503 >ALA~C 79 -18.34 2.47 18.65 -19.81 2.81 19.01 -19.08 2.64 18.83 2 0 15.78 -999 ? CH3 ACT B 502 >THR~C 80 -18.04 -0.75 16.62 -19.11 -1.61 14.91 -18.58 -1.18 15.76 2 0 17.11 -999 ? CH3 ACT C 503 >LEU~C 81 -13.81 0.26 14.63 -14.07 -0.23 12.45 -13.94 0.02 13.54 3 0 13.31 -999 ? CH3 ACT C 503 >LEU~C 82 -12.52 2.70 18.75 -11.60 3.75 17.08 -12.06 3.23 17.92 3 0 12.10 -999 ? CH3 ACT C 503 >SER.C 83 -11.89 0.03 22.35 -9.55 -0.34 22.50 -10.72 -0.15 22.43 2 0 17.75 -999 ? CH3 ACT C 503 >SER.C 84 -11.34 3.54 23.77 -9.02 3.92 23.31 -10.18 3.73 23.54 2 0 14.87 -999 ? O ACT B 502 >PRO.C 85 -12.86 7.52 25.10 -12.33 6.45 23.17 -12.60 6.99 24.14 3 0 10.66 -999 ? O ACT B 502 >PRO.C 86 -11.27 8.27 18.69 -10.47 8.34 20.82 -10.87 8.30 19.75 3 0 10.39 -999 ? CH3 ACT C 503 >ASN.C 87 -7.54 12.49 22.38 -6.86 14.54 22.53 -7.20 13.51 22.45 2 0 10.16 -999 ? O ACT B 502 >ILE^C 88 -9.35 14.53 16.98 -10.17 14.23 16.70 -9.76 14.38 16.84 3 0 6.80 -999 ? OXT ACT C 503 >GLU^C 89 -3.72 14.77 20.03 -1.73 14.43 20.69 -2.72 14.60 20.36 2 0 12.32 -999 ? OXT ACT C 503 >LYS^C 90 -4.89 19.64 16.75 -9.74 21.90 15.98 -7.32 20.77 16.36 2 0 10.56 -999 ? OXT ACT C 503 >VAL^C 91 -1.36 20.26 15.48 -0.12 18.41 15.18 -0.74 19.34 15.33 3 0 10.98 -999 ? OXT ACT C 503 >GLU^C 92 -0.44 25.21 15.82 -1.51 26.57 14.58 -0.98 25.89 15.20 2 0 15.67 -999 ? OXT ACT C 503 >LEU^C 93 2.58 22.38 10.06 1.90 20.48 9.47 2.24 21.43 9.76 3 0 13.11 -999 ? OXT ACT A 501 >LEU^C 94 7.13 24.33 13.23 6.84 24.73 15.37 6.99 24.53 14.30 3 0 11.81 -999 ? OXT ACT A 501 >ALA^C 95 7.44 23.59 8.64 8.96 23.56 8.82 8.20 23.58 8.73 2 0 10.09 -999 ? OXT ACT A 501 >ALA^C 96 6.58 20.91 6.05 5.04 20.90 5.79 5.81 20.90 5.92 2 0 11.88 -999 ? OXT ACT A 501 >LYS^C 97 8.20 19.20 3.14 12.89 15.65 0.85 10.55 17.43 2.00 2 0 10.89 -999 ? OXT ACT A 501 >LEU.C 98 4.37 18.24 0.63 2.81 17.25 1.79 3.59 17.75 1.21 3 0 14.70 -999 ? OXT ACT A 501 >PRO.C 99 5.66 14.58 -2.47 6.15 16.81 -2.40 5.91 15.69 -2.44 3 0 16.07 -999 ? OXT ACT A 501 >ALA.C 100 5.08 19.85 -5.23 5.99 20.85 -6.03 5.53 20.35 -5.63 2 0 20.12 -999 ? OXT ACT A 501 >GLY.C 101 2.17 17.98 -6.90 2.76 18.17 -7.42 2.47 18.08 -7.16 1 0 20.32 -999 ? O ACT C 503 >MET?D 1 -27.01 27.93 40.75 -29.38 24.67 39.93 -28.20 26.30 40.34 2 0 18.36 -999 ? OXT ACT B 502 >THR.D 2 -24.65 28.96 37.92 -22.54 28.87 38.29 -23.59 28.92 38.11 2 0 16.35 -999 ? OXT ACT B 502 >LYS.D 3 -26.73 29.41 34.74 -28.62 25.37 34.54 -27.67 27.39 34.64 2 0 15.58 -999 ? OXT ACT B 502 >LEU^D 4 -25.67 33.10 32.16 -27.76 33.61 31.64 -26.72 33.35 31.90 3 0 19.61 -999 ? OXT ACT B 502 >ALA^D 5 -21.50 32.26 30.89 -20.92 30.85 30.70 -21.21 31.56 30.79 2 0 14.91 -999 ? OXT ACT B 502 >LEU^D 6 -19.04 35.64 28.72 -20.20 37.46 28.76 -19.62 36.55 28.74 3 0 20.17 -999 ? OXT ACT B 502 >PHE^D 7 -15.56 31.04 24.88 -13.19 30.30 23.55 -14.37 30.67 24.22 3 0 14.53 -999 ? O ACT B 502 >VAL^D 8 -14.22 35.11 24.40 -13.46 37.14 24.92 -13.84 36.13 24.66 3 0 19.81 -999 ? O ACT B 502 >ARG^D 9 -10.16 31.68 19.32 -10.74 28.83 20.23 -10.45 30.25 19.78 2 0 15.08 -999 ? O ACT B 502 >LEU^D 10 -8.24 37.36 23.33 -9.52 38.43 24.66 -8.88 37.90 23.99 3 0 22.54 -999 ? O ACT B 502 >GLU.D 11 -7.35 35.76 17.53 -6.53 33.80 17.57 -6.94 34.78 17.55 2 0 21.84 -999 ? O ACT B 502 >ALA.D 12 -2.73 38.83 20.24 -1.64 38.24 21.12 -2.19 38.53 20.68 2 0 26.42 -999 ? O ACT B 502 >LYS.D 13 -1.12 41.20 17.82 -1.77 47.26 17.33 -1.45 44.23 17.57 2 0 35.09 -999 ? O ACT B 502 >PRO.D 14 1.51 39.57 14.73 1.66 40.16 16.86 1.59 39.86 15.79 3 0 27.85 -999 ? OXT ACT A 501 >GLY.D 15 4.75 41.07 19.63 3.97 40.86 19.80 4.36 40.97 19.71 1 0 28.59 -999 ? OXT ACT A 501 >GLN~D 16 0.95 43.74 21.20 1.95 44.81 22.72 1.45 44.27 21.96 2 0 33.43 -999 ? O ACT B 502 >GLU~D 17 2.12 36.56 21.03 3.60 37.59 19.89 2.86 37.08 20.46 2 0 25.97 -999 ? OXT ACT A 501 >ALA~D 18 3.51 38.38 26.48 5.02 38.72 26.60 4.26 38.55 26.54 2 0 28.83 -999 ? CH3 ACT A 501 >ALA~D 19 1.65 41.64 27.12 1.68 42.87 26.22 1.67 42.25 26.67 2 0 31.29 -999 ? O ACT B 502 >LEU~D 20 -2.30 39.44 25.21 -4.48 39.25 24.91 -3.39 39.34 25.06 3 0 25.79 -999 ? O ACT B 502 >ALA~D 21 -0.84 37.06 28.89 0.29 36.02 28.70 -0.28 36.54 28.79 2 0 24.89 -999 ? O ACT B 502 >ASP~D 22 1.48 40.46 31.50 1.79 41.35 33.38 1.64 40.91 32.44 2 0 30.56 -999 ? O ACT B 502 >PHE~D 23 -4.82 42.68 30.05 -7.42 43.67 30.37 -6.12 43.17 30.21 3 0 28.18 -999 ? O ACT B 502 >LEU~D 24 -5.20 37.32 30.57 -6.52 37.42 28.87 -5.86 37.37 29.72 3 0 22.86 -999 ? O ACT B 502 >ALA~D 25 -3.07 37.00 34.49 -1.58 36.55 34.48 -2.33 36.77 34.49 2 0 25.08 -999 ? O ACT B 502 >SER~D 26 -3.13 40.41 36.24 -2.96 42.32 34.81 -3.04 41.36 35.52 2 0 29.34 -999 ? O ACT B 502 >ALA~D 27 -6.92 40.67 35.86 -7.72 40.44 34.55 -7.32 40.55 35.21 2 0 25.87 -999 ? O ACT B 502 >LEU~D 28 -6.29 36.92 38.96 -6.94 35.06 39.96 -6.61 35.99 39.46 3 0 24.19 -999 ? O ACT B 502 >PRO~D 29 -5.59 40.93 41.31 -7.59 39.94 40.94 -6.59 40.43 41.12 3 0 28.62 -999 ? O ACT B 502 >LEU~D 30 -10.15 42.90 38.04 -8.66 44.45 37.58 -9.40 43.67 37.81 3 0 29.42 -999 ? O ACT B 502 >ALA~D 31 -12.33 38.97 38.82 -11.89 37.76 37.95 -12.11 38.36 38.38 2 0 23.53 -999 ? OXT ACT B 502 >ASN~D 32 -10.82 37.91 43.31 -9.73 36.12 42.91 -10.27 37.02 43.11 2 0 25.03 -999 ? OXT ACT B 502 >ALA~D 33 -13.61 41.43 43.29 -12.93 42.73 42.99 -13.27 42.08 43.14 2 0 29.91 -999 ? OXT ACT B 502 >GLU.D 34 -16.00 41.58 38.86 -16.04 41.30 36.71 -16.02 41.44 37.79 2 0 25.91 -999 ? OXT ACT B 502 >SER.D 35 -19.19 38.97 43.50 -19.09 40.18 45.58 -19.14 39.57 44.54 2 0 28.88 -999 ? OXT ACT B 502 >GLY.D 36 -21.51 38.16 40.64 -20.69 38.06 40.58 -21.10 38.11 40.61 1 0 24.91 -999 ? OXT ACT B 502 >THR^D 37 -18.75 36.43 38.66 -17.35 37.30 37.28 -18.05 36.87 37.97 2 0 22.30 -999 ? OXT ACT B 502 >THR^D 38 -18.99 32.97 40.14 -20.81 31.88 40.43 -19.90 32.42 40.28 2 0 19.44 -999 ? OXT ACT B 502 >ALA^D 39 -15.99 31.61 38.26 -16.01 30.11 37.98 -16.00 30.86 38.12 2 0 16.23 -999 ? OXT ACT B 502 >TRP^D 40 -13.32 36.33 34.40 -9.38 36.60 34.55 -11.35 36.47 34.47 3 0 21.29 -999 ? O ACT B 502 >PHE^D 41 -11.67 29.30 34.26 -13.10 27.65 36.08 -12.38 28.47 35.17 3 0 14.15 -999 ? OXT ACT B 502 >ALA^D 42 -7.87 33.35 31.82 -6.85 34.23 32.48 -7.36 33.79 32.15 2 0 20.06 -999 ? O ACT B 502 >LEU^D 43 -8.20 30.60 27.99 -10.10 29.90 28.80 -9.15 30.25 28.40 3 0 14.95 -999 ? O ACT B 502 >LYS^D 44 -4.01 30.39 26.69 2.27 30.95 26.10 -0.87 30.67 26.40 2 0 22.72 -999 ? O ACT B 502 >PHE^D 45 -7.17 28.78 23.13 -9.80 28.82 24.18 -8.48 28.80 23.65 3 0 14.56 -999 ? O ACT B 502 >GLY^D 46 -1.44 28.82 21.75 -1.65 29.54 22.23 -1.55 29.18 21.99 1 0 19.42 -999 ? O ACT B 502 >PRO.D 47 2.41 29.80 19.91 1.02 30.72 21.47 1.71 30.26 20.69 3 0 21.17 -999 ? CH3 ACT A 501 >SER.D 48 -0.72 34.09 20.26 -1.13 33.83 17.85 -0.93 33.96 19.05 2 0 23.18 -999 ? OXT ACT C 503 >THR^D 49 -4.26 32.92 21.10 -5.30 31.86 19.49 -4.78 32.39 20.30 2 0 20.03 -999 ? O ACT B 502 >PHE^D 50 -3.75 34.75 25.13 -0.96 34.63 25.02 -2.36 34.69 25.08 3 0 22.38 -999 ? O ACT B 502 >GLY^D 51 -9.36 33.95 25.93 -8.81 33.89 26.59 -9.09 33.92 26.26 1 0 18.41 -999 ? O ACT B 502 >VAL^D 52 -11.55 34.05 28.96 -11.67 35.92 30.19 -11.61 34.98 29.58 3 0 18.80 -999 ? O ACT B 502 >PHE^D 53 -15.59 29.59 30.35 -18.10 28.47 30.92 -16.84 29.03 30.64 3 0 12.57 -999 ? OXT ACT B 502 >ASP^D 54 -16.29 34.40 33.40 -16.55 35.85 31.87 -16.42 35.12 32.63 2 0 19.49 -999 ? OXT ACT B 502 >ALA^D 55 -19.84 32.00 34.67 -19.79 30.59 35.12 -19.82 31.30 34.90 2 0 15.53 -999 ? OXT ACT B 502 >PHE^D 56 -21.86 35.60 34.83 -19.58 36.71 33.57 -20.72 36.16 34.20 3 0 20.59 -999 ? OXT ACT B 502 >ALA.D 57 -25.78 33.10 38.45 -26.02 33.44 39.92 -25.90 33.27 39.19 2 0 22.00 -999 ? OXT ACT B 502 >ASP~D 58 -28.98 35.91 37.37 -28.15 37.30 38.76 -28.56 36.60 38.06 2 0 25.46 -999 ? OXT ACT B 502 >GLU~D 59 -28.95 39.32 31.59 -27.70 38.19 30.22 -28.32 38.75 30.90 2 0 24.17 -999 ? OXT ACT B 502 >ALA~D 60 -27.42 40.78 36.27 -28.14 40.94 37.58 -27.78 40.86 36.92 2 0 28.12 -999 ? OXT ACT B 502 >GLY~D 61 -24.10 39.09 37.14 -24.42 39.30 36.39 -24.26 39.20 36.76 1 0 24.96 -999 ? OXT ACT B 502 >ARG~D 62 -23.58 36.44 30.28 -25.75 35.10 28.58 -24.66 35.77 29.43 2 0 20.52 -999 ? OXT ACT B 502 >GLN~D 63 -26.41 42.35 31.64 -25.64 42.37 29.63 -26.03 42.36 30.64 2 0 27.23 -999 ? OXT ACT B 502 >ALA~D 64 -22.15 43.56 35.71 -22.30 43.07 37.15 -22.22 43.32 36.43 2 0 28.22 -999 ? OXT ACT B 502 >HIS~D 65 -17.61 39.97 33.46 -15.64 39.60 32.84 -16.63 39.79 33.15 3 0 23.58 -999 ? OXT ACT B 502 >LEU~D 66 -20.67 42.92 29.78 -20.74 41.22 28.40 -20.70 42.07 29.09 3 0 25.78 -999 ? OXT ACT B 502 >ASN~D 67 -21.35 47.13 33.03 -22.85 47.39 31.52 -22.10 47.26 32.28 2 0 31.47 -999 ? OXT ACT B 502 >GLY~D 68 -17.03 46.14 34.72 -16.83 46.23 34.01 -16.93 46.19 34.37 1 0 30.11 -999 ? OXT ACT B 502 >GLN~D 69 -13.37 47.62 37.71 -13.64 49.59 36.95 -13.50 48.61 37.33 2 0 34.12 -999 ? OXT ACT B 502 >ILE~D 70 -11.91 42.42 33.55 -11.60 41.17 34.03 -11.76 41.79 33.79 3 0 26.10 -999 ? O ACT B 502 >ALA~D 71 -13.96 44.65 30.21 -15.47 44.54 30.10 -14.71 44.59 30.15 2 0 28.01 -999 ? O ACT B 502 >ALA~D 72 -13.14 48.38 30.63 -13.46 49.24 31.84 -13.30 48.81 31.24 2 0 32.91 -999 ? O ACT B 502 >ALA~D 73 -9.37 47.67 30.90 -8.63 46.94 32.02 -9.00 47.31 31.46 2 0 31.32 -999 ? O ACT B 502 >LEU~D 74 -10.09 44.06 27.67 -9.25 42.56 26.35 -9.67 43.31 27.01 3 0 27.28 -999 ? O ACT B 502 >MET?D 75 -11.34 47.97 25.80 -15.59 48.47 25.72 -13.47 48.22 25.76 2 0 31.91 -999 ? O ACT B 502 >ALA~D 76 -8.73 50.62 26.76 -8.42 51.05 28.20 -8.58 50.83 27.48 2 0 35.11 -999 ? O ACT B 502 >ASN~D 77 -5.21 47.64 26.62 -4.70 48.89 28.29 -4.95 48.27 27.46 2 0 33.96 -999 ? O ACT B 502 >ALA~D 78 -7.64 46.38 22.75 -9.15 46.37 22.44 -8.40 46.37 22.59 2 0 30.84 -999 ? O ACT B 502 >ALA~D 79 -6.16 48.31 19.81 -6.41 49.78 19.48 -6.29 49.04 19.64 2 0 35.32 -999 ? O ACT B 502 >THR~D 80 -2.66 47.73 21.27 -1.60 49.00 22.69 -2.13 48.36 21.98 2 0 35.52 -999 ? O ACT B 502 >LEU~D 81 -3.68 43.73 23.64 -2.93 43.88 25.65 -3.31 43.81 24.65 3 0 29.87 -999 ? O ACT B 502 >LEU~D 82 -6.91 42.58 20.08 -7.69 41.73 21.96 -7.30 42.15 21.02 3 0 27.60 -999 ? O ACT B 502 >SER.D 83 -4.98 41.81 16.11 -5.10 39.49 15.62 -5.04 40.65 15.86 2 0 27.11 -999 ? OXT ACT C 503 >SER.D 84 -8.77 41.84 15.60 -9.23 39.48 15.25 -9.00 40.66 15.43 2 0 26.78 -999 ? O ACT B 502 >PRO.D 85 -12.67 43.88 15.60 -11.58 42.40 16.88 -12.13 43.14 16.24 3 0 29.11 -999 ? O ACT B 502 >PRO.D 86 -12.49 41.25 21.41 -12.70 40.16 19.43 -12.59 40.71 20.42 3 0 25.34 -999 ? O ACT B 502 >ASN^D 87 -16.31 36.38 18.28 -18.33 35.57 18.38 -17.32 35.97 18.33 2 0 20.96 -999 ? CH3 ACT B 502 >ILE^D 88 -18.00 38.83 23.56 -17.77 39.72 24.67 -17.88 39.27 24.12 3 0 23.07 -999 ? CH3 ACT B 502 >GLU^D 89 -18.84 33.24 21.04 -18.05 31.37 20.48 -18.45 32.30 20.76 2 0 16.27 -999 ? CH3 ACT B 502 >LYS^D 90 -23.03 34.53 25.25 -26.25 39.79 25.56 -24.65 37.16 25.41 2 0 25.07 -999 ? CH3 ACT B 502 >VAL^D 91 -23.38 31.04 26.64 -21.58 29.78 26.75 -22.48 30.41 26.69 3 0 14.94 -999 ? CH3 ACT B 502 >GLU^D 92 -28.60 28.26 28.67 -30.38 27.63 27.65 -29.49 27.94 28.16 2 0 17.21 -999 ? CH3 ACT B 502 >LEU^D 93 -24.48 27.17 32.37 -22.40 27.80 32.47 -23.44 27.49 32.42 3 0 13.12 -999 ? OXT ACT B 502 >LEU^D 94 -26.70 22.40 29.65 -27.56 22.74 27.68 -27.13 22.57 28.67 3 0 11.70 -999 ? CH3 ACT B 502 >ALA^D 95 -25.11 22.09 33.92 -25.07 20.56 33.70 -25.09 21.33 33.81 2 0 10.13 -999 ? OXT ACT B 502 >ALA^D 96 -22.05 23.01 36.06 -22.04 24.54 36.37 -22.05 23.78 36.21 2 0 11.93 -999 ? OXT ACT B 502 >LYS^D 97 -19.69 21.43 38.53 -15.42 16.83 39.89 -17.56 19.13 39.21 2 0 10.92 -999 ? OXT ACT B 502 >LEU.D 98 -18.61 25.31 40.90 -20.14 26.44 39.85 -19.37 25.88 40.38 3 0 14.83 -999 ? OXT ACT B 502 >PRO.D 99 -14.33 24.47 43.42 -16.43 23.60 43.55 -15.38 24.04 43.48 3 0 16.30 -999 ? OXT ACT B 502 >ALA.D 100 -18.53 24.57 47.19 -18.69 23.78 48.49 -18.61 24.17 47.84 2 0 20.78 -999 ? OXT ACT B 502 >GLY.D 101 -18.70 28.36 47.73 -19.12 27.82 48.21 -18.91 28.09 47.97 1 0 22.13 -999 ? OXT ACT B 502