REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 13-MAY-09 3HG9 COMPND PILM; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; SOURCE 3 ORGANISM_TAXID: 287; SOURCE 4 STRAIN: 2192; SOURCE 5 GENE: PILM, CP42; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)CODON+RIL; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: BC-PSGX3(BC) AUTHOR V.N.MALASHKEVICH,R.TORO,J.M.SAUDER,S.K.BURLEY,S.C.ALMO,NEW YORK SGX AUTHOR 2 RESEARCH CENTER FOR STRUCTURAL GENOMICS (NYSGXRC) HET NI A 501 1 HET NI A 502 1 SITE 1 AC1 2 HIS A 31 HIS B 126 SITE 1 AC2 2 HIS A 126 HIS B 31 >LEU.A 9 -17.61 42.87 -19.34 -18.59 44.82 -19.05 -18.10 43.85 -19.19 3 0 22.07 -999 ? NI NI A 502 >ALA.A 10 -18.84 39.15 -18.07 -20.01 39.10 -19.04 -19.43 39.12 -18.55 2 0 18.23 -999 ? NI NI A 502 >GLU.A 11 -15.68 34.30 -16.31 -14.02 33.99 -17.68 -14.85 34.14 -17.00 2 0 16.09 -999 ? NI NI A 502 >VAL~A 12 -20.83 34.91 -14.90 -22.53 36.25 -15.06 -21.68 35.58 -14.98 3 0 18.87 -999 ? NI NI A 502 >ASP~A 13 -18.74 32.48 -18.59 -19.60 33.57 -20.27 -19.17 33.02 -19.43 2 0 13.27 -999 ? NI NI A 502 >THR~A 14 -17.69 30.48 -14.71 -15.64 30.77 -13.94 -16.66 30.63 -14.32 2 0 17.42 -999 ? NI NI A 502 >LEU~A 15 -21.59 31.90 -12.06 -22.96 31.73 -10.25 -22.27 31.82 -11.15 3 0 20.52 -999 ? NI NI A 502 >ALA~A 16 -22.94 29.19 -15.51 -23.04 29.75 -16.99 -22.99 29.47 -16.25 2 0 14.70 -999 ? NI NI A 502 >ARG~A 17 -19.20 27.45 -18.86 -18.35 28.58 -21.68 -18.77 28.02 -20.27 2 0 9.21 -999 ? NI NI A 502 >SER~A 18 -20.61 25.64 -12.14 -18.92 27.29 -11.48 -19.76 26.46 -11.81 2 0 18.69 -999 ? NI NI A 502 >LEU~A 19 -25.30 26.43 -12.77 -27.38 26.52 -13.05 -26.34 26.48 -12.91 3 0 18.89 -999 ? NI NI A 502 >LEU~A 20 -23.68 23.28 -16.79 -25.32 24.09 -17.98 -24.50 23.69 -17.39 3 0 13.99 -999 ? NI NI A 502 >LEU~A 21 -20.00 21.79 -13.26 -18.56 20.78 -12.09 -19.28 21.28 -12.67 3 0 17.63 -999 ? NI NI A 502 >TYR~A 22 -24.64 21.66 -8.58 -26.12 21.10 -6.23 -25.38 21.38 -7.40 3 0 21.39 -999 ? NI NI A 501 >ARG~A 23 -29.17 20.32 -15.53 -28.78 20.89 -18.53 -28.97 20.61 -17.03 2 0 15.85 -999 ? NI NI A 502 >SER~A 24 -24.49 16.91 -14.42 -22.87 15.82 -15.86 -23.68 16.37 -15.14 2 0 14.80 -999 ? NI NI A 501 >ARG~A 25 -20.54 14.84 -11.32 -17.83 13.50 -10.78 -19.18 14.17 -11.05 2 0 18.03 -999 ? NI NI A 501 >LEU~A 26 -27.81 16.98 -10.04 -28.60 18.09 -8.34 -28.21 17.53 -9.19 3 0 16.65 -999 ? NI NI A 501 >ALA~A 27 -28.32 13.75 -12.96 -28.23 14.16 -14.50 -28.27 13.95 -13.73 2 0 11.39 -999 ? NI NI A 501 >GLU~A 28 -23.75 11.51 -14.04 -21.61 11.75 -14.14 -22.68 11.63 -14.09 2 0 13.04 -999 ? NI NI A 501 >TYR~A 29 -27.09 11.47 -6.47 -27.56 10.92 -3.78 -27.33 11.19 -5.13 3 0 15.38 -999 ? NI NI A 501 >ALA~A 30 -30.54 10.08 -9.93 -31.33 11.04 -10.82 -30.94 10.56 -10.38 2 0 10.27 -999 ? NI NI A 501 >HIS~A 31 -28.46 6.43 -14.65 -28.67 4.98 -16.17 -28.57 5.70 -15.41 3 0 -4.16 -999 ? NI NI A 501s >ALA.A 32 -28.45 5.28 -9.22 -26.97 5.29 -8.85 -27.71 5.29 -9.03 2 0 10.19 -999 ? NI NI A 501 >ASN.A 33 -30.87 7.88 -5.92 -29.26 7.53 -4.61 -30.06 7.71 -5.27 2 0 14.07 -999 ? NI NI A 501 >PRO.A 34 -33.68 3.46 -7.99 -33.66 5.72 -8.15 -33.67 4.59 -8.07 3 0 10.31 -999 ? NI NI A 501 >GLY.A 35 -37.56 6.81 -6.55 -36.81 7.00 -6.45 -37.18 6.91 -6.50 1 0 13.51 -999 ? NI NI A 501 >PHE.A 36 -33.77 10.70 -3.73 -32.61 12.88 -2.30 -33.19 11.79 -3.01 3 0 17.17 -999 ? NI NI A 501 >SER.A 37 -36.37 13.52 -4.47 -38.41 12.46 -5.07 -37.39 12.99 -4.77 2 0 17.24 -999 ? NI NI A 501 >GLY.A 38 -33.78 15.59 -2.58 -33.85 16.00 -3.16 -33.81 15.80 -2.87 1 0 19.66 -999 ? NI NI A 501 >SER.A 39 -30.74 17.86 -2.39 -32.21 19.67 -1.89 -31.48 18.77 -2.14 2 0 22.71 -999 ? NI NI A 501 >PRO.A 40 -28.81 14.96 -4.55 -28.95 15.26 -2.36 -28.88 15.11 -3.46 3 0 18.63 -999 ? NI NI A 501 >ALA.A 41 -25.71 16.32 -0.06 -25.28 15.24 0.96 -25.50 15.78 0.45 2 0 22.96 -999 ? NI NI A 501 >ASP.A 42 -21.89 18.89 -1.49 -23.33 20.28 -2.19 -22.61 19.59 -1.84 2 0 24.20 -999 ? NI NI A 501 >SER.A 43 -20.78 14.34 -0.26 -20.70 12.54 1.43 -20.74 13.44 0.59 2 0 23.77 -999 ? NI NI A 501 >ALA.A 44 -22.66 11.50 -2.10 -24.00 11.55 -1.46 -23.33 11.53 -1.78 2 0 19.65 -999 ? NI NI A 501 >LEU.A 45 -22.96 15.22 -5.37 -24.96 15.74 -5.90 -23.96 15.48 -5.63 3 0 18.52 -999 ? NI NI A 501 >GLY.A 46 -18.94 13.11 -6.31 -19.18 13.89 -6.25 -19.06 13.50 -6.28 1 0 19.33 -999 ? NI NI A 501 >LEU.A 47 -19.01 17.90 -6.76 -19.69 18.63 -4.76 -19.35 18.27 -5.76 3 0 22.37 -999 ? NI NI A 501 >PRO.A 48 -15.36 18.97 -9.56 -15.07 17.49 -7.87 -15.21 18.23 -8.72 3 0 22.43 -999 ? NI NI A 502 >ALA.A 49 -13.18 18.27 -4.40 -12.07 17.17 -4.30 -12.63 17.72 -4.35 2 0 27.05 -999 ? NI NI A 501 >TRP.A 50 -10.49 19.87 -8.86 -13.27 22.16 -10.59 -11.88 21.02 -9.73 3 0 21.59 -999 ? NI NI A 502 >PHE.A 51 -17.08 22.63 -7.72 -19.58 23.81 -8.31 -18.33 23.22 -8.01 3 0 22.00 -999 ? NI NI A 502 >ARG.A 52 -14.75 24.67 -0.61 -16.95 23.86 1.49 -15.85 24.26 0.44 2 0 31.42 -999 ? NI NI A 501 >LYS.A 53 -20.26 25.10 -4.42 -25.18 23.47 -3.20 -22.72 24.28 -3.81 2 0 25.39 -999 ? NI NI A 501 >PRO.A 54 -20.55 29.13 -6.12 -21.27 28.05 -4.30 -20.91 28.59 -5.21 3 0 25.21 -999 ? NI NI A 502 >VAL.A 55 -24.30 28.20 -1.46 -24.55 28.40 0.70 -24.42 28.30 -0.38 3 0 30.42 -999 ? NI NI A 502 >ARG.A 56 -24.80 32.93 -3.59 -22.51 32.38 -1.45 -23.65 32.66 -2.52 2 0 29.85 -999 ? NI NI A 502 >LEU^A 57 -25.09 26.78 -6.70 -24.63 25.92 -8.54 -24.86 26.35 -7.62 3 0 23.32 -999 ? NI NI A 502 >GLN^A 58 -29.85 25.85 -3.23 -31.48 26.66 -2.24 -30.67 26.26 -2.73 2 0 27.85 -999 ? NI NI A 501 >GLY^A 59 -30.45 21.23 -6.47 -30.72 21.32 -5.76 -30.59 21.28 -6.11 1 0 20.99 -999 ? NI NI A 501 >TYR^A 60 -35.80 19.06 -5.58 -37.88 17.67 -4.34 -36.84 18.36 -4.96 3 0 20.44 -999 ? NI NI A 501 >ILE^A 61 -33.44 14.31 -7.68 -32.48 13.60 -7.85 -32.96 13.96 -7.77 3 0 14.60 -999 ? NI NI A 501 >ALA.A 62 -38.10 15.26 -8.14 -38.70 16.62 -8.41 -38.40 15.94 -8.27 2 0 17.78 -999 ? NI NI A 501 >ALA.A 63 -39.71 12.00 -9.27 -40.78 12.21 -10.34 -40.24 12.11 -9.81 2 0 14.98 -999 ? NI NI A 501 >GLY.A 64 -36.44 11.95 -11.26 -37.01 12.61 -11.38 -36.72 12.28 -11.32 1 0 11.90 -999 ? NI NI A 501 >THR.A 65 -35.39 14.99 -13.24 -37.04 15.69 -14.45 -36.22 15.34 -13.85 2 0 13.82 -999 ? NI NI A 501 >SER^A 66 -32.58 17.24 -12.10 -30.98 15.55 -12.25 -31.78 16.39 -12.17 2 0 13.16 -999 ? NI NI A 501 >TYR^A 67 -35.76 20.58 -11.22 -38.22 19.54 -12.11 -36.99 20.06 -11.67 3 0 18.49 -999 ? NI NI A 501 >ALA^A 68 -30.23 23.05 -10.64 -28.84 22.71 -11.28 -29.53 22.88 -10.96 2 0 20.28 -999 ? NI NI A 501 >PHE^A 69 -32.81 26.09 -8.03 -33.53 24.93 -5.65 -33.17 25.51 -6.84 3 0 24.58 -999 ? NI NI A 501 >ILE^A 70 -28.75 30.68 -9.29 -27.24 31.05 -9.07 -27.99 30.87 -9.18 3 0 23.72 -999 ? NI NI A 502 >ALA.A 71 -32.67 31.92 -6.68 -33.14 31.47 -5.26 -32.90 31.69 -5.97 2 0 29.56 -999 ? NI NI A 502 >SER.A 72 -31.43 35.56 -6.74 -30.88 37.60 -5.53 -31.15 36.58 -6.13 2 0 30.35 -999 ? NI NI A 502 >PRO.A 73 -31.74 34.51 -10.94 -30.18 35.31 -9.48 -30.96 34.91 -10.21 3 0 25.57 -999 ? NI NI A 502 >PRO.A 74 -25.55 36.81 -9.90 -27.49 37.32 -10.87 -26.52 37.06 -10.39 3 0 24.58 -999 ? NI NI A 502 >ALA.A 75 -28.30 39.39 -14.45 -28.68 40.84 -14.75 -28.49 40.11 -14.60 2 0 24.50 -999 ? NI NI A 502 >GLY~A 76 -26.21 37.86 -17.31 -26.74 37.42 -16.86 -26.47 37.64 -17.09 1 0 19.91 -999 ? NI NI A 502 >LEU~A 77 -26.88 34.03 -14.42 -26.39 32.32 -13.23 -26.64 33.18 -13.83 3 0 20.03 -999 ? NI NI A 502 >ALA~A 78 -29.95 33.40 -17.76 -31.14 34.31 -17.94 -30.55 33.86 -17.85 2 0 20.01 -999 ? NI NI A 502 >ALA~A 79 -28.00 34.07 -20.93 -27.53 35.45 -21.31 -27.77 34.76 -21.12 2 0 16.59 -999 ? NI NI A 502 >ALA~A 80 -24.77 32.46 -19.75 -23.88 32.85 -18.61 -24.33 32.66 -19.18 2 0 15.06 -999 ? NI NI A 502 >VAL~A 81 -26.58 29.24 -18.91 -27.19 28.58 -16.97 -26.88 28.91 -17.94 3 0 15.31 -999 ? NI NI A 502 >ASP~A 82 -29.79 30.16 -22.23 -31.29 29.65 -23.60 -30.54 29.90 -22.91 2 0 15.20 -999 ? NI NI A 502 >THR~A 83 -25.75 29.45 -24.12 -25.45 31.51 -23.71 -25.60 30.48 -23.91 2 0 11.66 -999 ? NI NI A 502 >GLY~A 84 -23.57 26.71 -22.47 -24.39 26.60 -22.61 -23.98 26.66 -22.54 1 0 9.33 -999 ? NI NI A 502 >THR~A 85 -26.43 24.20 -22.83 -27.87 24.69 -21.30 -27.15 24.45 -22.06 2 0 12.80 -999 ? NI NI A 502 >GLU.A 86 -26.26 21.66 -27.12 -25.44 19.73 -27.04 -25.85 20.70 -27.08 2 0 9.00 -999 ? NI NI A 502 >SER.A 87 -31.76 21.87 -25.29 -32.13 24.17 -24.48 -31.95 23.02 -24.89 2 0 14.75 -999 ? NI NI A 502 >ASP^A 88 -32.37 17.64 -25.93 -33.10 15.61 -26.13 -32.74 16.63 -26.03 2 0 14.52 -999 ? NI NI A 501 >LEU^A 89 -37.86 19.08 -27.07 -37.89 20.89 -26.15 -37.88 19.99 -26.61 3 0 19.60 -999 ? NI NI A 501 >VAL^A 90 -39.33 15.34 -28.32 -38.74 13.21 -28.29 -39.03 14.27 -28.31 3 0 16.72 -999 ? NI NI A 501 >GLY^A 91 -42.92 15.52 -29.58 -42.49 15.51 -30.25 -42.71 15.51 -29.92 1 0 20.30 -999 ? NI NI A 501 >VAL^A 92 -45.38 15.77 -32.55 -47.22 14.58 -31.94 -46.30 15.18 -32.25 3 0 23.74 -999 ? NI NI A 501 >ARG^A 93 -45.46 21.14 -37.27 -43.99 23.01 -39.26 -44.73 22.08 -38.27 2 0 27.22 -999 ? NI NI A 502 >ARG.A 94 -52.83 19.63 -33.61 -55.45 21.14 -33.98 -54.14 20.39 -33.80 2 0 33.91 -999 ? NI NI A 501 >ASN.A 95 -51.35 22.78 -35.72 -51.57 21.49 -37.42 -51.46 22.13 -36.57 2 0 33.32 -999 ? NI NI A 501 >GLY.A 96 -46.93 24.64 -35.65 -47.09 24.13 -34.99 -47.01 24.39 -35.32 1 0 29.04 -999 ? NI NI A 502 >GLN.A 97 -47.88 25.55 -30.56 -49.01 25.51 -28.74 -48.44 25.53 -29.65 2 0 30.16 -999 ? NI NI A 501 >LEU^A 98 -43.01 20.87 -30.18 -41.71 19.20 -30.48 -42.36 20.03 -30.33 3 0 23.32 -999 ? NI NI A 501 >VAL^A 99 -46.70 18.67 -28.50 -48.65 17.73 -28.71 -47.67 18.20 -28.60 3 0 24.41 -999 ? NI NI A 501 >THR^A 100 -44.82 16.79 -25.89 -42.97 17.43 -25.07 -43.90 17.11 -25.48 2 0 19.44 -999 ? NI NI A 501 >ARG.A 101 -45.57 11.90 -25.10 -47.16 9.28 -24.53 -46.36 10.59 -24.81 2 0 18.18 -999 ? NI NI A 501 >ARG.A 102 -43.90 12.11 -18.64 -45.27 9.35 -19.00 -44.58 10.73 -18.82 2 0 15.26 -999 ? NI NI A 501 >LEU.A 103 -42.90 18.98 -21.57 -40.90 18.28 -20.84 -41.90 18.63 -21.20 3 0 18.67 -999 ? NI NI A 501 >GLY^A 104 -47.38 20.44 -22.49 -46.62 20.24 -22.80 -47.00 20.34 -22.65 1 0 23.74 -999 ? NI NI A 501 >ALA^A 105 -47.30 22.15 -25.93 -48.55 22.67 -26.61 -47.93 22.41 -26.27 2 0 27.14 -999 ? NI NI A 501 >THR^A 106 -44.11 24.18 -26.65 -42.38 22.71 -26.31 -43.25 23.45 -26.48 2 0 23.59 -999 ? NI NI A 501 >ALA.A 107 -44.08 26.82 -29.53 -45.00 28.05 -29.65 -44.54 27.43 -29.59 2 0 26.77 -999 ? NI NI A 502 >ILE.A 108 -39.96 25.11 -31.58 -38.90 24.14 -31.19 -39.43 24.62 -31.39 3 0 21.02 -999 ? NI NI A 502 >ALA.A 109 -40.32 27.73 -34.97 -39.07 28.58 -35.33 -39.70 28.15 -35.15 2 0 21.67 -999 ? NI NI A 502 >LEU.A 110 -42.15 23.45 -36.39 -41.58 21.98 -34.84 -41.86 22.72 -35.62 3 0 24.15 -999 ? NI NI A 502 >PRO.A 111 -37.36 23.77 -38.99 -39.40 24.61 -39.45 -38.38 24.19 -39.22 3 0 21.97 -999 ? NI NI A 502 >ALA.A 112 -41.31 24.50 -43.34 -40.89 25.21 -44.60 -41.10 24.86 -43.97 2 0 26.79 -999 ? NI NI A 502 >PRO.A 113 -38.85 21.48 -44.99 -40.79 21.38 -43.94 -39.82 21.43 -44.46 3 0 26.00 -999 ? NI NI A 502 >ILE.A 114 -41.41 18.93 -39.52 -41.63 18.61 -38.77 -41.52 18.77 -39.14 3 0 25.49 -999 ? NI NI A 502 >PRO.A 115 -44.78 15.77 -42.24 -44.84 17.85 -41.56 -44.81 16.81 -41.90 3 0 29.96 -999 ? NI NI A 502 >GLU.A 116 -49.93 20.01 -40.14 -51.36 19.66 -41.66 -50.65 19.83 -40.90 2 0 34.96 -999 ? NI NI A 501 >GLY.A 117 -48.49 15.00 -37.16 -47.79 15.28 -37.35 -48.14 15.14 -37.26 1 0 28.20 -999 ? NI NI A 501 >ALA.A 118 -44.86 13.94 -37.78 -43.80 14.69 -38.56 -44.33 14.31 -38.17 2 0 26.51 -999 ? NI NI A 501 >VAL^A 119 -42.75 12.64 -34.83 -42.97 10.91 -33.49 -42.86 11.78 -34.16 3 0 21.52 -999 ? NI NI A 501 >VAL^A 120 -39.85 15.11 -34.09 -40.35 17.13 -34.79 -40.10 16.12 -34.44 3 0 22.45 -999 ? NI NI A 501 >ALA^A 121 -36.81 15.24 -31.92 -35.97 14.07 -31.63 -36.39 14.65 -31.77 2 0 17.77 -999 ? NI NI A 501 >VAL^A 122 -34.97 18.56 -31.68 -36.07 20.43 -31.82 -35.52 19.49 -31.75 3 0 17.90 -999 ? NI NI A 502 >LYS^A 123 -31.38 19.51 -30.63 -27.67 15.84 -27.69 -29.53 17.67 -29.16 2 0 12.92 -999 ? NI NI A 502 >GLU.A 124 -31.64 24.06 -29.50 -32.42 25.73 -28.36 -32.03 24.89 -28.93 2 0 14.10 -999 ? NI NI A 502 >GLY.A 125 -25.75 23.74 -30.38 -26.07 24.38 -30.24 -25.91 24.06 -30.31 1 0 7.36 -999 ? NI NI A 502 >HIS.A 126 -22.12 24.45 -27.89 -21.28 22.78 -28.85 -21.70 23.62 -28.37 3 0 -3.75 -999 ? NI NI A 502s >HIS.A 127 -20.75 31.16 -30.30 -19.37 32.72 -30.66 -20.06 31.94 -30.48 3 0 7.54 -999 ? NI NI A 502 >GLU.B 8 -46.12 -10.54 -28.06 -44.80 -11.45 -26.65 -45.46 -10.99 -27.36 2 0 22.17 -999 ? NI NI A 501 >LEU.B 9 -43.64 -6.87 -27.88 -42.11 -8.47 -28.23 -42.87 -7.67 -28.05 3 0 19.19 -999 ? NI NI A 501 >ALA.B 10 -43.38 -3.73 -31.16 -44.23 -2.54 -31.55 -43.80 -3.14 -31.36 2 0 19.85 -999 ? NI NI A 501 >GLU~B 11 -38.52 -4.25 -30.02 -36.70 -3.43 -29.19 -37.61 -3.84 -29.60 2 0 14.38 -999 ? NI NI A 501 >VAL~B 12 -40.60 0.69 -33.04 -42.72 1.13 -32.51 -41.66 0.91 -32.77 3 0 18.35 -999 ? NI NI A 501 >ASP~B 13 -38.07 0.00 -29.18 -40.15 -0.33 -28.61 -39.11 -0.17 -28.89 2 0 14.49 -999 ? NI NI A 501 >THR~B 14 -35.43 0.02 -33.01 -34.98 -1.69 -34.29 -35.20 -0.83 -33.65 2 0 17.57 -999 ? NI NI A 501 >LEU~B 15 -38.35 2.65 -35.68 -38.89 3.74 -37.46 -38.62 3.20 -36.57 3 0 20.01 -999 ? NI NI A 501 >ALA~B 16 -36.81 5.30 -32.32 -37.54 5.16 -30.96 -37.18 5.23 -31.64 2 0 14.52 -999 ? NI NI A 501 >ARG~B 17 -32.06 1.37 -29.33 -31.49 1.19 -26.24 -31.78 1.28 -27.78 2 0 8.61 -999 ? NI NI A 501 >SER~B 18 -32.39 4.87 -35.49 -32.99 2.69 -36.46 -32.69 3.78 -35.97 2 0 18.56 -999 ? NI NI A 501 >LEU~B 19 -35.48 8.49 -34.80 -36.46 10.43 -34.44 -35.97 9.46 -34.62 3 0 18.22 -999 ? NI NI A 501 >LEU~B 20 -31.93 8.55 -30.89 -33.52 9.40 -29.75 -32.73 8.98 -30.32 3 0 13.47 -999 ? NI NI A 501 >LEU~B 21 -28.75 6.52 -34.37 -27.41 5.60 -35.64 -28.08 6.06 -35.00 3 0 17.41 -999 ? NI NI A 501 >TYR~B 22 -30.89 10.60 -39.31 -31.13 12.07 -41.74 -31.01 11.33 -40.52 3 0 21.09 -999 ? NI NI A 502 >ARG~B 23 -32.41 14.62 -32.24 -32.62 14.64 -29.16 -32.52 14.63 -30.70 2 0 15.67 -999 ? NI NI A 501 >SER~B 24 -26.98 12.98 -33.60 -27.18 11.97 -31.48 -27.08 12.48 -32.53 2 0 15.42 -999 ? NI NI A 502 >ARG~B 25 -23.60 10.54 -37.24 -21.22 8.75 -36.58 -22.41 9.65 -36.91 2 0 17.38 -999 ? NI NI A 502 >LEU~B 26 -28.62 16.28 -37.92 -30.02 16.04 -39.49 -29.32 16.16 -38.70 3 0 16.29 -999 ? NI NI A 502 >ALA~B 27 -26.40 17.57 -34.37 -26.38 16.93 -32.99 -26.39 17.25 -33.68 2 0 11.43 -999 ? NI NI A 502 >GLU~B 28 -21.88 16.06 -32.91 -21.09 14.19 -32.27 -21.48 15.13 -32.59 2 0 10.98 -999 ? NI NI A 502 >TYR~B 29 -23.12 17.96 -41.07 -23.10 19.18 -43.61 -23.11 18.57 -42.34 3 0 14.52 -999 ? NI NI A 502 >ALA~B 30 -24.57 21.06 -37.88 -25.84 21.07 -37.01 -25.21 21.06 -37.44 2 0 10.79 -999 ? NI NI A 502 >HIS~B 31 -20.11 22.22 -33.67 -18.33 23.04 -32.88 -19.22 22.63 -33.27 3 0 -3.92 -999 ? NI NI A 502s >ALA~B 32 -18.88 21.17 -37.96 -18.27 19.73 -37.93 -18.58 20.45 -37.95 2 0 9.33 -999 ? NI NI A 502 >ASN.B 33 -21.15 22.18 -41.67 -19.86 21.73 -43.34 -20.51 21.95 -42.51 2 0 13.74 -999 ? NI NI A 502 >PRO.B 34 -19.80 26.53 -38.25 -21.53 25.95 -39.54 -20.67 26.24 -38.89 3 0 9.33 -999 ? NI NI A 502 >GLY.B 35 -24.49 28.39 -41.44 -24.36 27.52 -41.42 -24.43 27.95 -41.43 1 0 13.50 -999 ? NI NI A 502 >PHE.B 36 -26.15 23.36 -43.90 -26.62 21.39 -45.87 -26.39 22.38 -44.88 3 0 17.03 -999 ? NI NI A 502 >SER.B 37 -30.28 24.83 -43.53 -31.09 26.93 -42.73 -30.68 25.88 -43.13 2 0 18.11 -999 ? NI NI A 502 >GLY.B 38 -30.40 21.09 -44.03 -30.15 21.71 -44.55 -30.28 21.40 -44.29 1 0 18.77 -999 ? NI NI A 502 >SER.B 39 -31.34 18.90 -45.43 -33.73 18.83 -45.04 -32.53 18.86 -45.23 2 0 22.22 -999 ? NI NI A 502 >PRO.B 40 -27.55 17.37 -43.60 -28.66 17.38 -45.62 -28.10 17.38 -44.61 3 0 18.96 -999 ? NI NI A 502 >ALA.B 41 -27.98 13.62 -47.72 -27.78 13.30 -49.17 -27.88 13.46 -48.44 2 0 24.14 -999 ? NI NI A 502 >ASP.B 42 -27.64 9.52 -45.35 -29.70 9.87 -45.82 -28.67 9.70 -45.59 2 0 24.38 -999 ? NI NI A 502 >SER.B 43 -23.40 10.48 -47.49 -24.52 10.60 -49.63 -23.96 10.54 -48.56 2 0 24.88 -999 ? NI NI A 502 >ALA.B 44 -22.47 13.53 -45.58 -23.09 14.89 -45.74 -22.78 14.21 -45.66 2 0 19.08 -999 ? NI NI A 502 >LEU.B 45 -25.05 12.30 -42.06 -26.93 13.28 -42.67 -25.99 12.79 -42.37 3 0 18.70 -999 ? NI NI A 502 >GLY.B 46 -21.06 9.89 -42.16 -21.89 9.75 -41.94 -21.48 9.82 -42.05 1 0 19.27 -999 ? NI NI A 502 >LEU.B 47 -24.99 7.24 -41.62 -26.69 8.37 -41.00 -25.84 7.80 -41.31 3 0 21.57 -999 ? NI NI A 502 >PRO.B 48 -24.03 4.11 -38.25 -22.85 4.40 -40.21 -23.44 4.26 -39.23 3 0 22.56 -999 ? NI NI A 501 >ALA.B 49 -21.83 1.22 -42.95 -20.65 0.20 -42.85 -21.24 0.71 -42.90 2 0 27.17 -999 ? NI NI A 501 >TRP.B 50 -22.73 -1.08 -38.80 -25.49 0.89 -36.74 -24.11 -0.09 -37.77 3 0 21.30 -999 ? NI NI A 501 >PHE.B 51 -28.14 3.62 -40.16 -30.39 4.96 -39.18 -29.26 4.29 -39.67 3 0 21.73 -999 ? NI NI A 501 >ARG.B 52 -30.29 0.12 -47.40 -29.74 3.21 -47.94 -30.01 1.66 -47.67 2 0 29.95 -999 ? NI NI A 501 >LYS.B 53 -31.78 4.80 -43.31 -32.04 8.63 -45.75 -31.91 6.71 -44.53 2 0 26.24 -999 ? NI NI A 502 >PRO.B 54 -35.57 3.81 -41.47 -34.84 4.31 -43.51 -35.20 4.06 -42.49 3 0 24.81 -999 ? NI NI A 501 >VAL.B 55 -37.10 7.14 -45.34 -36.47 8.24 -46.99 -36.78 7.69 -46.17 3 0 28.98 -999 ? NI NI A 501 >ARG.B 56 -40.99 6.23 -42.31 -42.32 3.75 -43.46 -41.65 4.99 -42.88 2 0 27.79 -999 ? NI NI A 501 >LEU^B 57 -35.33 8.46 -40.90 -34.19 8.84 -39.02 -34.76 8.65 -39.96 3 0 22.78 -999 ? NI NI A 501 >GLN^B 58 -37.80 12.84 -44.22 -39.12 14.17 -45.19 -38.46 13.51 -44.70 2 0 27.70 -999 ? NI NI A 502 >GLY^B 59 -33.81 15.50 -40.90 -34.10 15.72 -41.69 -33.96 15.61 -41.30 1 0 20.93 -999 ? NI NI A 502 >TYR^B 60 -35.15 21.17 -42.13 -35.63 23.37 -43.86 -35.39 22.27 -42.99 3 0 21.49 -999 ? NI NI A 502 >ILE^B 61 -29.92 22.19 -39.97 -28.57 21.91 -39.61 -29.25 22.05 -39.79 3 0 14.81 -999 ? NI NI A 502 >ALA^B 62 -32.70 25.58 -39.02 -34.22 25.50 -38.99 -33.46 25.54 -39.01 2 0 18.18 -999 ? NI NI A 502 >ALA.B 63 -30.51 27.97 -37.07 -31.04 28.21 -35.63 -30.77 28.09 -36.35 2 0 14.26 -999 ? NI NI A 502 >GLY.B 64 -27.55 25.69 -36.06 -28.28 25.74 -35.73 -27.92 25.71 -35.90 1 0 11.00 -999 ? NI NI A 502 >THR^B 65 -30.21 23.51 -34.34 -32.04 24.61 -34.02 -31.13 24.06 -34.18 2 0 14.18 -999 ? NI NI A 502 >SER^B 66 -31.33 20.29 -35.99 -29.23 19.21 -35.57 -30.28 19.75 -35.78 2 0 13.28 -999 ? NI NI A 502 >TYR^B 67 -35.67 20.34 -36.33 -35.75 23.11 -35.83 -35.71 21.72 -36.08 3 0 18.53 -999 ? NI NI A 502 >ALA^B 68 -34.96 14.51 -37.19 -34.01 13.41 -36.62 -34.48 13.96 -36.90 2 0 20.27 -999 ? NI NI A 502 >PHE^B 69 -38.98 15.50 -39.52 -38.34 16.96 -41.86 -38.66 16.23 -40.69 3 0 24.35 -999 ? NI NI A 502 >ILE^B 70 -40.92 9.26 -38.59 -40.35 8.51 -38.71 -40.63 8.89 -38.65 3 0 23.29 -999 ? NI NI A 501 >ALA.B 71 -43.26 12.48 -41.36 -43.03 12.63 -42.89 -43.15 12.56 -42.13 2 0 28.97 -999 ? NI NI A 501 >SER.B 72 -46.24 10.24 -40.52 -46.88 9.75 -42.88 -46.56 10.00 -41.70 2 0 30.04 -999 ? NI NI A 501 >PRO.B 73 -47.10 9.61 -36.27 -45.99 8.59 -37.95 -46.54 9.10 -37.11 3 0 25.12 -999 ? NI NI A 501 >PRO.B 74 -44.28 4.15 -37.86 -45.98 5.10 -36.77 -45.13 4.63 -37.31 3 0 23.86 -999 ? NI NI A 501 >ALA.B 75 -47.73 3.80 -33.18 -49.13 3.20 -33.04 -48.43 3.50 -33.11 2 0 23.45 -999 ? NI NI A 501 >GLY~B 76 -45.85 3.88 -29.84 -45.63 4.32 -30.50 -45.74 4.10 -30.17 1 0 18.88 -999 ? NI NI A 501 >LEU~B 77 -43.13 6.21 -33.11 -41.36 6.93 -34.36 -42.25 6.57 -33.73 3 0 19.46 -999 ? NI NI A 501 >ALA~B 78 -43.38 9.26 -29.77 -44.67 10.03 -29.61 -44.02 9.64 -29.69 2 0 18.91 -999 ? NI NI A 501 >ALA~B 79 -43.34 7.54 -26.46 -44.33 6.51 -26.01 -43.83 7.03 -26.23 2 0 15.69 -999 ? NI NI A 501 >ALA~B 80 -40.53 5.12 -27.34 -40.58 4.10 -28.46 -40.56 4.61 -27.90 2 0 14.09 -999 ? NI NI A 501 >VAL~B 81 -38.44 8.13 -28.55 -38.23 9.24 -30.40 -38.34 8.68 -29.47 3 0 14.42 -999 ? NI NI A 501 >ASP~B 82 -40.67 10.76 -25.27 -41.01 11.92 -23.57 -40.84 11.34 -24.42 2 0 13.99 -999 ? NI NI A 501 >THR~B 83 -37.96 7.70 -23.50 -39.15 5.98 -23.18 -38.55 6.84 -23.34 2 0 9.81 -999 ? NI NI A 501 >GLY~B 84 -34.57 7.23 -25.18 -34.90 7.95 -25.10 -34.74 7.59 -25.14 1 0 8.68 -999 ? NI NI A 501 >THR.B 85 -33.81 10.96 -25.09 -35.41 11.74 -26.39 -34.61 11.35 -25.74 2 0 12.36 -999 ? NI NI A 501 >GLU.B 86 -31.72 11.77 -20.56 -30.07 12.65 -19.61 -30.90 12.21 -20.08 2 0 9.13 -999 ? NI NI A 501 >SER.B 87 -34.52 16.29 -22.30 -36.75 17.25 -22.69 -35.63 16.77 -22.50 2 0 15.38 -999 ? NI NI A 501 >ASP^B 88 -31.42 19.31 -21.85 -30.03 20.81 -21.11 -30.73 20.06 -21.48 2 0 15.06 -999 ? NI NI A 502 >LEU^B 89 -35.58 23.22 -20.64 -37.07 22.05 -21.66 -36.33 22.63 -21.15 3 0 19.86 -999 ? NI NI A 501 >VAL^B 90 -32.98 26.11 -19.04 -30.91 26.45 -19.77 -31.94 26.28 -19.41 3 0 17.22 -999 ? NI NI A 502 >GLY^B 91 -34.90 29.27 -18.25 -34.72 28.89 -17.49 -34.81 29.08 -17.87 1 0 20.73 -999 ? NI NI A 502 >VAL^B 92 -36.17 31.63 -15.52 -35.78 33.78 -15.35 -35.98 32.70 -15.43 3 0 24.17 -999 ? NI NI A 502 >ARG^B 93 -40.21 29.12 -9.93 -42.89 27.96 -8.94 -41.55 28.54 -9.43 2 0 28.43 -999 ? NI NI A 501 >ARG^B 94 -40.67 35.58 -16.18 -42.20 37.17 -18.35 -41.43 36.37 -17.27 2 0 29.28 -999 ? NI NI A 502 >ASN.B 95 -44.53 31.85 -10.19 -42.56 32.26 -9.56 -43.54 32.06 -9.88 2 0 31.89 -999 ? NI NI A 501 >GLY.B 96 -46.09 28.23 -12.79 -45.33 28.55 -13.13 -45.71 28.39 -12.96 1 0 29.19 -999 ? NI NI A 501 >GLN^B 97 -45.65 29.87 -16.62 -46.56 29.05 -18.37 -46.10 29.46 -17.50 2 0 29.66 -999 ? NI NI A 501 >LEU^B 98 -39.45 26.79 -17.30 -37.37 26.24 -17.07 -38.41 26.51 -17.18 3 0 23.78 -999 ? NI NI A 502 >VAL^B 99 -39.41 31.03 -19.51 -39.08 33.19 -19.19 -39.24 32.11 -19.35 3 0 24.52 -999 ? NI NI A 502 >THR.B 100 -36.82 30.10 -22.17 -36.51 28.20 -23.14 -36.67 29.15 -22.66 2 0 19.64 -999 ? NI NI A 502 >ARG.B 101 -33.01 33.14 -24.23 -30.56 34.78 -23.33 -31.78 33.96 -23.78 2 0 17.16 -999 ? NI NI A 502 >ARG.B 102 -32.48 30.10 -28.35 -33.10 28.08 -26.10 -32.79 29.09 -27.22 2 0 15.54 -999 ? NI NI A 502 >LEU.B 103 -38.67 26.80 -26.55 -36.71 26.45 -27.60 -37.69 26.63 -27.08 3 0 19.56 -999 ? NI NI A 502 >GLY.B 104 -41.18 30.77 -25.05 -40.69 30.21 -24.71 -40.93 30.49 -24.88 1 0 24.06 -999 ? NI NI A 502 >ALA^B 105 -42.68 29.91 -21.65 -43.74 30.78 -21.05 -43.21 30.34 -21.35 2 0 27.51 -999 ? NI NI A 502 >THR^B 106 -42.71 26.17 -21.12 -40.64 25.57 -21.68 -41.67 25.87 -21.40 2 0 23.70 -999 ? NI NI A 502 >ALA.B 107 -45.21 25.17 -18.39 -46.70 25.20 -18.67 -45.96 25.19 -18.53 2 0 26.54 -999 ? NI NI A 501 >ILE.B 108 -42.30 22.39 -15.91 -41.05 21.97 -16.34 -41.68 22.18 -16.12 3 0 21.34 -999 ? NI NI A 501 >ALA.B 109 -44.16 20.58 -12.62 -44.12 19.02 -12.62 -44.14 19.80 -12.62 2 0 20.79 -999 ? NI NI A 501 >LEU.B 110 -41.54 24.43 -11.34 -40.43 25.53 -12.93 -40.99 24.98 -12.14 3 0 24.16 -999 ? NI NI A 501 >PRO.B 111 -38.90 20.44 -8.37 -40.51 21.99 -8.18 -39.70 21.22 -8.28 3 0 21.79 -999 ? NI NI A 501 >ALA.B 112 -41.80 24.00 -4.53 -42.45 23.29 -3.31 -42.13 23.64 -3.92 2 0 26.98 -999 ? NI NI A 501 >PRO.B 113 -38.42 22.45 -2.53 -38.86 24.43 -3.51 -38.64 23.44 -3.02 3 0 25.89 -999 ? NI NI A 501 >ILE.B 114 -36.80 25.82 -7.77 -36.56 26.20 -8.44 -36.68 26.01 -8.11 3 0 25.02 -999 ? NI NI A 501 >PRO.B 115 -36.69 30.44 -4.71 -38.21 29.24 -5.89 -37.45 29.84 -5.30 3 0 29.73 -999 ? NI NI A 501 >GLU.B 116 -40.98 33.61 -5.94 -39.53 34.29 -4.51 -40.25 33.95 -5.23 2 0 34.45 -999 ? NI NI A 502 >GLY.B 117 -37.36 34.22 -10.59 -37.25 33.52 -10.23 -37.31 33.87 -10.41 1 0 28.74 -999 ? NI NI A 502 >ALA.B 118 -34.73 31.50 -10.05 -34.79 30.28 -9.12 -34.76 30.89 -9.59 2 0 27.09 -999 ? NI NI A 502 >VAL^B 119 -32.61 30.58 -13.11 -31.28 31.64 -14.57 -31.95 31.11 -13.84 3 0 22.02 -999 ? NI NI A 502 >VAL^B 120 -32.94 26.82 -13.65 -35.02 26.37 -12.94 -33.98 26.59 -13.29 3 0 22.88 -999 ? NI NI A 502 >ALA^B 121 -31.28 23.98 -15.55 -29.77 23.75 -15.59 -30.53 23.87 -15.57 2 0 18.32 -999 ? NI NI A 502 >VAL^B 122 -33.52 21.01 -16.15 -35.73 21.42 -16.06 -34.63 21.21 -16.10 3 0 17.94 -999 ? NI NI A 501 >LYS^B 123 -32.29 17.60 -17.14 -27.15 16.48 -17.32 -29.72 17.04 -17.23 2 0 13.38 -999 ? NI NI A 501 >GLU.B 124 -37.57 14.60 -17.43 -39.14 13.53 -18.53 -38.36 14.07 -17.98 2 0 12.68 -999 ? NI NI A 501 >GLY.B 125 -33.85 11.71 -15.90 -34.49 11.70 -16.45 -34.17 11.70 -16.18 1 0 8.70 -999 ? NI NI A 501 >HIS.B 126 -33.66 8.52 -19.80 -32.10 7.12 -19.77 -32.88 7.82 -19.78 3 0 -4.79 -999 ? NI NI A 501s >HIS.B 127 -36.21 5.24 -15.46 -36.02 3.20 -15.94 -36.12 4.22 -15.70 3 0 5.53 -999 ? NI NI A 501