REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 17-DEC-08 3FKQ COMPND NTRC-LIKE TWO-DOMAIN PROTEIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: EUBACTERIUM RECTALE; SOURCE 3 ORGANISM_TAXID: 39491; SOURCE 4 GENE: RER070207001320; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 5 HET MSE A 110 8 HET MSE A 152 8 HET MSE A 179 8 HET MSE A 238 8 HET MSE A 281 8 HET MSE A 302 8 HET MSE A 304 8 HET MSE A 316 8 HET MSE A 346 8 HET ATP A 500 31 HET MG A 501 1 HET CL A 355 1 HET 2PE A 356 13 HET 2PE A 357 16 HET GOL A 358 6 HET GOL A 359 6 HET SO4 A 360 5 SITE 1 AC1 27 GLY A 134 GLY A 135 VAL A 136 GLY A 137 SITE 1 AC2 5 SER A 139 GLU A 162 HOH A 372 HOH A 388 SITE 1 AC3 3 SER A 310 ASN A 311 LYS A 312 SITE 1 AC4 7 ASP A 16 ARG A 17 VAL A 21 MSE A 152 SITE 1 AC5 9 ASP A 11 GLU A 56 GLY A 77 LYS A 92 SITE 1 AC6 8 SER A 273 GLN A 274 LEU A 275 ASN A 313 SITE 1 AC7 5 SER A 310 ASN A 313 ARG A 330 GLU A 332 SITE 1 AC8 3 LEU A 221 GLU A 253 ILE A 254 >LYS.A 2 24.57 83.35 -2.38 27.25 85.79 -7.17 25.91 84.57 -4.78 2 0 30.36 -999 ? O1 2PE A 356 >ILE^A 3 25.34 84.86 2.22 25.46 84.38 3.57 25.40 84.62 2.89 3 0 27.53 -999 ? O1 2PE A 356 >LYS^A 4 24.33 89.04 0.50 21.55 89.41 -4.36 22.94 89.22 -1.93 2 0 31.92 -999 ? O1 2PE A 356 >VAL^A 5 26.56 90.78 3.02 28.11 89.54 3.91 27.33 90.16 3.47 3 0 33.41 -999 ? O1 2PE A 356 >ALA^A 6 26.66 94.48 3.97 25.40 95.27 4.28 26.03 94.88 4.13 2 0 37.94 -999 ? O1 2PE A 356 >LEU^A 7 31.17 95.62 5.16 32.01 93.60 4.93 31.59 94.61 5.05 3 0 39.11 -999 ? O1 2PE A 356 >LEU^A 8 28.30 99.42 8.48 27.46 101.40 8.85 27.88 100.41 8.66 3 0 44.00 -999 ? O1 2PE A 356 >ASP.A 9 33.99 99.93 8.58 35.46 99.92 10.12 34.73 99.93 9.35 2 0 46.15 -999 ? O1 2PE A 356 >LYS.A 10 34.67 104.28 8.69 30.06 107.02 10.30 32.37 105.65 9.50 2 0 49.97 -999 ? O1 SO4 A 360 >ASP~A 11 38.66 101.42 8.54 40.65 100.97 7.87 39.66 101.20 8.20 2 0 -48.94 -999 ? O1 2PE A 356s >TYR~A 14 38.99 96.55 7.51 38.48 93.98 8.45 38.74 95.27 7.98 3 0 43.10 -999 ? O1 2PE A 356 >LEU~A 15 35.18 98.97 3.61 33.54 99.43 4.98 34.36 99.20 4.30 3 0 44.31 -999 ? O1 2PE A 356 >ASP~A 16 38.84 98.84 -0.31 37.86 100.64 -0.81 38.35 99.74 -0.56 2 0 -46.99 -999 ? O1 2PE A 356s >LEU~A 18 36.53 92.82 3.71 37.10 91.75 5.55 36.81 92.28 4.63 3 0 39.17 -999 ? O1 2PE A 356 >THR~A 19 34.99 93.48 -0.36 34.28 95.50 -0.19 34.63 94.49 -0.27 2 0 40.81 -999 ? O1 2PE A 356 >GLY~A 20 37.86 93.01 -2.84 37.58 92.48 -2.27 37.72 92.75 -2.55 1 0 40.39 -999 ? O1 2PE A 356 >VAL~A 21 38.74 89.58 -1.46 40.20 88.92 0.00 39.47 89.25 -0.73 3 0 -37.93 -999 ? O1 2PE A 356s >PHE~A 22 34.40 88.82 1.51 34.80 88.26 4.23 34.60 88.54 2.87 3 0 34.72 -999 ? O1 2PE A 356 >ASN~A 23 33.39 91.02 -4.74 31.79 91.75 -3.49 32.59 91.39 -4.12 2 0 36.66 -999 ? O1 2PE A 356 >THR~A 24 36.78 87.70 -6.03 38.45 89.08 -6.06 37.62 88.39 -6.04 2 0 37.88 -999 ? O1 2PE A 356 >LYS~A 25 37.89 84.66 -3.99 42.35 82.38 0.01 40.12 83.52 -1.99 2 0 34.50 -999 ? O1 2PE A 356 >TYR~A 26 35.30 84.03 -0.10 37.30 83.09 1.60 36.30 83.56 0.75 3 0 31.41 -999 ? O1 2PE A 356 >ALA.A 27 32.23 85.50 -5.36 32.78 86.14 -6.64 32.51 85.82 -6.00 2 0 32.68 -999 ? O1 2PE A 356 >ASP.A 28 31.44 80.72 -6.03 32.66 80.11 -4.38 32.05 80.42 -5.20 2 0 27.09 -999 ? O1 2PE A 356 >LYS.A 29 29.37 82.11 -2.14 34.19 79.74 -1.85 31.78 80.92 -2.00 2 0 27.26 -999 ? O1 2PE A 356 >LEU^A 30 30.08 86.32 -0.21 30.26 85.76 1.86 30.17 86.04 0.83 3 0 30.46 -999 ? O1 2PE A 356 >GLU^A 31 26.28 90.19 -4.20 24.62 89.76 -5.41 25.45 89.97 -4.81 2 0 32.96 -999 ? O1 2PE A 356 >VAL^A 32 29.42 91.99 -0.62 30.94 91.38 0.85 30.18 91.68 0.11 3 0 35.71 -999 ? O1 2PE A 356 >TYR^A 33 26.28 95.25 -1.65 25.05 93.82 -3.71 25.66 94.54 -2.68 3 0 37.37 -999 ? O1 2PE A 356 >SER^A 34 30.34 98.19 1.74 32.24 98.90 0.40 31.29 98.55 1.07 2 0 43.19 -999 ? O1 2PE A 356 >PHE^A 35 26.93 100.58 2.98 25.25 99.30 1.14 26.09 99.94 2.06 3 0 42.54 -999 ? O1 2PE A 356 >THR.A 36 30.74 104.28 5.52 32.09 105.40 4.25 31.41 104.84 4.89 2 0 49.40 -999 ? O1 2PE A 356 >ASP~A 37 26.67 106.72 5.26 25.03 107.82 6.03 25.85 107.27 5.64 2 0 48.16 -999 ? O1 SO4 A 360 >GLU~A 38 23.84 103.47 10.95 23.51 103.90 12.99 23.68 103.69 11.97 2 0 42.59 -999 ? O1 SO4 A 360 >LYS~A 39 21.70 105.37 7.05 20.09 105.96 11.57 20.90 105.67 9.31 2 0 42.03 -999 ? O1 SO4 A 360 >ASN~A 40 24.03 104.59 2.80 23.78 106.59 2.11 23.90 105.59 2.46 2 0 47.99 -999 ? O1 SO4 A 360 >ALA~A 41 23.75 100.74 5.08 24.77 100.51 6.18 24.26 100.62 5.63 2 0 43.14 -999 ? O1 2PE A 356 >ILE~A 42 19.83 101.11 8.06 19.53 100.17 9.22 19.68 100.64 8.64 3 0 38.94 -999 ? O1 SO4 A 360 >GLU~A 43 18.92 103.35 2.66 18.35 105.35 2.23 18.63 104.35 2.44 2 0 43.81 -999 ? O1 SO4 A 360 >SER~A 44 20.38 99.13 1.61 22.21 100.43 0.69 21.30 99.78 1.15 2 0 42.44 -999 ? O1 2PE A 356 >VAL~A 45 19.52 96.06 3.76 19.82 95.41 5.84 19.67 95.73 4.80 3 0 37.54 -999 ? O1 SO4 A 360 >GLU~A 47 17.22 98.96 -2.71 17.62 100.96 -3.24 17.42 99.96 -2.97 2 0 42.97 -999 ? O1 2PE A 356 >TYR~A 48 21.35 96.47 -2.12 22.41 98.91 -3.07 21.88 97.69 -2.60 3 0 39.87 -999 ? O1 2PE A 356 >ILE.A 50 21.80 92.94 3.03 22.95 93.72 2.96 22.37 93.33 2.99 3 0 35.44 -999 ? O1 2PE A 356 >ASP.A 51 21.53 87.32 4.17 20.52 87.06 2.37 21.03 87.19 3.27 2 0 28.98 -999 ? O1 2PE A 356 >VAL^A 52 24.13 89.69 7.08 25.47 88.09 7.80 24.80 88.89 7.44 3 0 32.06 -999 ? O1 2PE A 356 >LEU^A 53 24.12 94.31 8.60 24.51 96.45 8.71 24.32 95.38 8.66 3 0 38.44 -999 ? O1 2PE A 356 >ILE^A 54 29.73 92.70 9.54 30.52 91.54 9.61 30.13 92.12 9.58 3 0 37.02 -999 ? O1 2PE A 356 >ALA^A 55 29.12 96.99 11.49 27.90 97.73 12.07 28.51 97.36 11.78 2 0 42.19 -999 ? O1 2PE A 356 >GLU^A 56 34.46 99.66 13.42 34.47 100.66 15.31 34.47 100.16 14.36 2 0 -47.72 -999 ? O1 2PE A 356s >GLU.A 57 34.17 98.27 18.06 35.76 97.32 19.05 34.97 97.79 18.55 2 0 46.56 -999 ? O1 2PE A 356 >ASP.A 58 32.31 102.95 17.36 34.19 102.82 18.33 33.25 102.88 17.84 2 0 49.49 -999 ? O1 SO4 A 360 >PHE.A 59 28.52 102.02 13.18 29.68 103.56 11.15 29.10 102.79 12.17 3 0 46.24 -999 ? O1 SO4 A 360 >ASN.A 60 24.39 102.05 18.75 25.96 102.82 20.00 25.17 102.44 19.38 2 0 42.80 -999 ? O1 SO4 A 360 >ILE.A 61 23.25 98.14 14.14 23.34 98.86 12.92 23.29 98.50 13.53 3 0 38.89 -999 ? O1 SO4 A 360 >ASP~A 62 18.04 100.05 15.95 16.18 99.56 16.89 17.11 99.80 16.42 2 0 33.75 -999 ? O1 SO4 A 360 >LYS~A 63 18.15 95.60 13.87 19.27 90.29 16.84 18.71 92.94 15.36 2 0 30.49 -999 ? O1 SO4 A 360 >SER~A 64 14.39 96.43 13.90 14.04 98.32 15.37 14.22 97.37 14.64 2 0 31.69 -999 ? O1 SO4 A 360 >GLU~A 65 15.94 101.04 12.44 17.39 102.57 12.58 16.66 101.81 12.51 2 0 37.59 -999 ? O1 SO4 A 360 >PHE~A 66 18.28 94.91 9.76 20.78 94.93 11.01 19.53 94.92 10.38 3 0 34.78 -999 ? O1 SO4 A 360 >LYS~A 67 12.64 95.38 7.98 11.48 100.52 9.21 12.06 97.95 8.59 2 0 33.58 -999 ? O1 SO4 A 360 >ARG.A 68 16.23 91.66 3.74 15.82 89.31 1.77 16.02 90.48 2.76 2 0 31.14 -999 ? O1 2PE A 356 >ASN.A 69 14.90 87.24 7.63 13.12 86.52 8.55 14.01 86.88 8.09 2 0 26.48 -999 ? O1 SO4 A 360 >CYH.A 70 18.95 89.82 8.30 20.71 91.78 7.39 19.83 90.80 7.84 2 0 34.23 -999 ? O1 2PE A 356 >GLY^A 71 21.74 88.90 10.72 21.74 89.57 10.27 21.74 89.23 10.50 1 0 32.33 -999 ? O1 2PE A 356 >LEU^A 72 23.11 92.38 13.57 23.73 94.42 14.07 23.42 93.40 13.82 3 0 36.14 -999 ? O1 SO4 A 360 >ALA^A 73 27.50 91.13 13.82 28.27 90.06 13.14 27.89 90.60 13.48 2 0 35.56 -999 ? O1 2PE A 356 >TYR^A 74 28.74 94.93 16.52 26.26 96.13 16.86 27.50 95.53 16.69 3 0 40.16 -999 ? O1 SO4 A 360 >PHE^A 75 34.04 94.16 11.20 33.83 92.88 8.72 33.94 93.52 9.96 3 0 39.78 -999 ? O1 2PE A 356 >THR^A 76 36.34 94.53 16.53 36.42 93.41 18.41 36.38 93.97 17.47 2 0 43.35 -999 ? O1 2PE A 356 >GLY.A 77 40.05 94.86 17.16 39.53 94.61 17.75 39.79 94.73 17.45 1 0 -45.73 -999 ? O1 2PE A 356s >THR.A 78 39.76 93.37 20.65 39.03 94.64 22.27 39.40 94.01 21.46 2 0 47.10 -999 ? O1 2PE A 356 >PRO.A 79 42.75 90.37 22.09 40.74 90.41 21.10 41.74 90.39 21.60 3 0 44.97 -999 ? O1 2PE A 356 >GLY.A 80 38.88 87.22 23.43 38.51 87.79 23.02 38.69 87.50 23.23 1 0 42.16 -999 ? O1 2PE A 356 >ILE.A 81 35.51 90.46 22.83 35.21 91.76 23.29 35.36 91.11 23.06 3 0 43.19 -999 ? O1 2PE A 356 >GLU.A 82 33.40 84.40 22.68 33.15 82.99 24.22 33.27 83.70 23.45 2 0 37.10 -999 ? O1 2PE A 356 >LEU^A 83 28.61 88.72 22.75 27.24 87.10 22.33 27.93 87.91 22.54 3 0 36.97 -999 ? O1 SO4 A 360 >ILE^A 84 30.35 93.55 20.32 31.48 94.41 19.95 30.91 93.98 20.13 3 0 42.13 -999 ? O1 SO4 A 360 >LYS.A 85 26.06 94.56 22.00 28.39 100.09 20.03 27.22 97.32 21.01 2 0 43.07 -999 ? O1 SO4 A 360 >ASP.A 86 22.94 91.41 22.35 22.48 91.23 24.34 22.71 91.32 23.35 2 0 33.42 -999 ? O1 SO4 A 360 >GLU^A 87 24.08 91.64 17.64 22.43 90.36 17.23 23.25 91.00 17.43 2 0 33.21 -999 ? O1 SO4 A 360 >ILE^A 88 28.59 86.94 16.15 29.15 85.68 16.70 28.87 86.31 16.42 3 0 33.78 -999 ? O1 2PE A 356 >ALA^A 89 31.93 89.82 17.51 32.67 90.02 18.84 32.31 89.92 18.18 2 0 39.26 -999 ? O1 2PE A 356 >ILE^A 90 33.51 89.49 13.02 32.99 88.82 11.81 33.25 89.16 12.42 3 0 36.34 -999 ? O1 2PE A 356 >CYH^A 91 37.87 90.14 14.81 40.53 89.77 15.53 39.20 89.96 15.17 2 0 41.43 -999 ? O1 2PE A 356 >LYS.A 92 38.98 92.39 11.87 37.51 98.30 11.11 38.25 95.35 11.49 2 0 -45.75 -999 ? O1 2PE A 356s >TYR.A 93 43.15 93.46 12.13 42.38 96.09 11.45 42.77 94.77 11.79 3 0 -45.52 -999 ? O1 2PE A 356s >GLN.A 94 39.68 86.55 11.91 38.15 86.26 13.36 38.92 86.40 12.63 2 0 36.71 -999 ? O1 2PE A 356 >ARG~A 95 44.46 82.24 8.05 44.05 80.59 10.66 44.25 81.41 9.35 2 0 35.77 -999 ? O1 2PE A 356 >VAL~A 96 39.60 86.32 5.83 39.54 87.50 3.96 39.57 86.91 4.89 3 0 36.22 -999 ? O1 2PE A 356 >ASP~A 97 39.53 81.45 5.54 38.53 79.77 4.76 39.03 80.61 5.15 2 0 30.14 -999 ? O1 2PE A 356 >VAL~A 98 37.81 82.82 9.48 39.05 82.42 11.25 38.43 82.62 10.36 3 0 33.24 -999 ? O1 2PE A 356 >ILE~A 99 36.28 87.39 8.32 36.51 88.85 8.37 36.40 88.12 8.35 3 0 35.93 -999 ? O1 2PE A 356 >PHE~A 100 33.74 82.68 4.13 32.05 81.01 2.64 32.90 81.85 3.38 3 0 28.14 -999 ? O1 2PE A 356 >LYS~A 101 33.07 81.35 8.45 37.15 76.54 8.06 35.11 78.95 8.26 2 0 27.53 -999 ? O1 2PE A 356 >GLN~A 102 33.55 84.24 12.81 34.29 85.65 14.19 33.92 84.94 13.50 2 0 34.53 -999 ? O1 2PE A 356 >ILE~A 103 29.96 86.00 7.17 30.01 87.16 6.24 29.99 86.58 6.71 3 0 31.35 -999 ? O1 2PE A 356 >LEU~A 104 28.95 80.67 7.20 29.42 80.08 5.15 29.19 80.38 6.17 3 0 25.41 -999 ? O1 2PE A 356 >GLY~A 105 27.46 81.38 11.35 27.19 81.95 10.85 27.32 81.66 11.10 1 0 27.04 -999 ? O1 2PE A 356 >VAL~A 106 25.57 84.67 11.63 26.13 86.77 11.90 25.85 85.72 11.77 3 0 30.51 -999 ? O1 2PE A 356 >TYR~A 107 23.09 83.01 6.18 21.16 82.14 4.36 22.12 82.57 5.27 3 0 25.05 -999 ? O1 2PE A 356 >SER~A 108 22.88 80.23 9.99 23.39 78.07 10.95 23.13 79.15 10.47 2 0 22.78 -999 ? O1 2PE A 356 >ASP~A 109 22.63 82.61 14.22 24.21 81.69 15.26 23.42 82.15 14.74 2 0 28.05 -999 ? O1 2PE A 356 >MET?A 110 19.46 84.02 11.68 18.13 85.34 8.58 18.80 84.68 10.13 2 0 28.07 -999 ? O1 2PE A 356 >ALA~A 111 17.97 81.23 9.54 18.71 80.41 8.46 18.34 80.82 9.00 2 0 23.33 -999 ? O1 2PE A 356 >ALA~A 112 17.70 78.91 12.59 18.92 78.39 13.39 18.31 78.65 12.99 2 0 23.54 -999 ? O1 2PE A 356 >ASN~A 113 16.28 82.91 14.89 14.97 84.11 16.10 15.63 83.51 15.49 2 0 24.20 -999 ? O1 SO4 A 360 >VAL~A 114 12.93 81.50 12.01 13.35 83.34 10.91 13.14 82.42 11.46 3 0 23.63 -999 ? O1 SO4 A 360 >ALA.A 115 13.17 77.83 10.93 14.14 76.78 11.47 13.65 77.30 11.20 2 0 21.46 -999 ? O1 2PE A 356 >THR.A 116 9.79 76.17 10.41 8.18 77.09 9.25 8.99 76.63 9.83 2 0 19.72 -999 ? O1 SO4 A 360 >ILE.A 117 7.64 71.78 9.83 7.10 70.71 10.50 7.37 71.24 10.17 3 0 18.86 -999 ? O1 2PE A 356 >SER.A 118 9.26 72.30 5.50 10.72 72.36 3.55 9.99 72.33 4.53 2 0 15.94 -999 ? O1 2PE A 356 >GLY.A 119 7.49 70.04 2.98 8.10 70.52 2.75 7.80 70.28 2.87 1 0 15.37 -999 ? O13 2PE A 356 >GLU.A 120 10.81 73.03 0.28 9.64 73.49 -1.44 10.23 73.26 -0.58 2 0 17.49 -999 ? O1 2PE A 356 >ASN.A 121 11.52 66.89 -2.68 9.98 65.47 -3.01 10.75 66.18 -2.84 2 0 10.68 -999 ? O13 2PE A 356 >ASP.A 122 16.10 69.16 -0.82 15.53 71.15 -0.36 15.82 70.16 -0.59 2 0 13.21 -999 ? O1 2PE A 356 >LYS.A 123 14.29 68.26 3.61 14.10 73.76 4.88 14.20 71.01 4.24 2 0 16.35 -999 ? O1 2PE A 356 >SER.A 124 13.75 65.35 5.99 15.62 65.63 7.59 14.68 65.49 6.79 2 0 9.95 -999 ? O1 2PE A 356 >SER^A 125 10.32 63.72 5.86 10.56 61.30 6.10 10.44 62.51 5.98 2 0 8.09 -999 ? O13 2PE A 356 >VAL^A 126 8.35 64.50 9.03 8.27 66.45 10.03 8.31 65.47 9.53 3 0 13.91 -999 ? O13 2PE A 356 >VAL^A 127 6.41 61.46 10.29 6.63 59.49 9.33 6.52 60.48 9.81 3 0 12.13 -999 ? O13 2PE A 356 >ILE^A 128 3.52 63.33 13.60 3.42 64.70 14.24 3.47 64.02 13.92 3 0 12.39 -999 ? MG MG A 501 >PHE^A 129 4.48 57.09 15.14 5.60 55.47 13.17 5.04 56.28 14.16 3 0 10.09 -999 ? O1B ATP A 500 >THR^A 130 0.01 60.02 17.66 -1.14 61.85 17.28 -0.57 60.93 17.47 2 0 9.37 -999 ? MG MG A 501 >SER.A 131 -3.15 58.39 18.99 -4.02 56.15 19.30 -3.58 57.27 19.14 2 0 6.36 -999 ? O2B ATP A 500 >PRO.A 132 -7.54 58.97 19.14 -5.77 59.08 20.52 -6.66 59.03 19.83 3 0 9.01 -999 ? O1G ATP A 500 >CYH.A 133 -6.23 55.55 22.25 -7.28 54.73 19.76 -6.75 55.14 21.01 2 0 8.40 -999 ? O2B ATP A 500 >GLY.A 134 -4.20 55.31 25.45 -4.48 54.66 25.01 -4.34 54.99 25.23 1 0 -3.51 -999 ? O1G ATP A 500s >GLY.A 135 -1.67 52.47 25.96 -2.03 52.59 25.29 -1.85 52.53 25.62 1 0 -3.38 -999 ? O2B ATP A 500s >VAL.A 136 -2.15 50.90 22.53 -3.59 52.06 21.37 -2.87 51.48 21.95 3 0 -4.27 -999 ? O2B ATP A 500s >GLY~A 137 1.60 50.99 21.99 1.21 51.62 21.71 1.40 51.30 21.85 1 0 -3.26 -999 ? O3A ATP A 500s >THR~A 138 2.00 54.17 19.99 0.66 55.79 19.52 1.33 54.98 19.76 2 0 -4.46 -999 ? O2B ATP A 500s >SER~A 139 5.39 55.09 21.51 4.82 56.76 23.18 5.10 55.92 22.35 2 0 2.07 -999 ? MG MG A 501s >THR~A 140 6.72 51.50 21.20 6.49 49.72 22.38 6.61 50.61 21.79 2 0 -3.75 -999 ? O2A ATP A 500s >VAL~A 141 5.66 51.33 17.52 3.80 50.75 16.53 4.73 51.04 17.03 3 0 6.60 -999 ? N7 ATP A 500 >ALA~A 142 7.28 54.72 16.82 6.90 56.07 17.48 7.09 55.40 17.15 2 0 7.77 -999 ? O1B ATP A 500 >ALA~A 143 10.55 53.57 18.39 10.81 53.24 19.88 10.68 53.41 19.14 2 0 7.68 -999 ? O2A ATP A 500 >ALA~A 144 10.32 50.27 16.51 9.22 49.24 16.63 9.77 49.75 16.57 2 0 8.40 -999 ? N7 ATP A 500 >CYH~A 145 9.81 52.20 13.27 8.64 53.79 11.33 9.23 52.99 12.30 2 0 11.74 -999 ? O13 2PE A 356 >ALA~A 146 12.85 54.38 13.88 13.09 55.24 15.08 12.97 54.81 14.48 2 0 12.74 -999 ? O2A ATP A 500 >ILE~A 147 14.84 50.21 15.62 15.15 49.61 16.77 15.00 49.91 16.20 3 0 13.39 -999 ? O2A ATP A 500 >ALA~A 148 13.42 49.46 11.42 11.91 49.24 11.24 12.66 49.35 11.33 2 0 10.56 -999 ? C8 2PE A 356 >HIS~A 149 12.03 53.59 8.83 10.02 53.64 8.23 11.03 53.62 8.53 3 0 8.44 -999 ? C8 2PE A 356 >ALA~A 150 17.75 52.72 10.63 18.11 52.90 12.10 17.93 52.81 11.36 2 0 10.03 -999 ? C6 2PE A 356 >ASN~A 151 17.31 47.87 10.47 17.57 47.40 12.53 17.44 47.64 11.50 2 0 11.74 -999 ? C6 2PE A 356 >MET?A 152 17.39 49.69 6.26 13.22 50.04 5.58 15.30 49.86 5.92 2 0 -4.94 -999 ? C8 2PE A 356s >GLY~A 153 20.08 52.42 6.01 19.35 52.66 6.23 19.71 52.54 6.12 1 0 4.44 -999 ? C6 2PE A 356 >LYS.A 154 17.98 55.52 6.65 15.34 56.15 1.98 16.66 55.83 4.31 2 0 -2.81 -999 ? O13 2PE A 356s >LYS.A 155 19.39 58.42 8.67 24.51 60.78 5.89 21.95 59.60 7.28 2 0 8.02 -999 ? C3 2PE A 356 >VAL^A 156 16.58 58.71 11.22 15.05 57.14 11.42 15.82 57.92 11.32 3 0 9.86 -999 ? C3 2PE A 356 >PHE^A 157 16.58 63.53 14.94 17.44 64.78 17.30 17.01 64.15 16.12 3 0 15.98 -999 ? O1 2PE A 356 >TYR^A 158 12.93 58.71 18.56 11.23 58.01 20.59 12.08 58.36 19.57 3 0 10.23 -999 ? MG MG A 501 >LEU^A 159 11.58 64.44 17.85 11.83 66.54 18.40 11.71 65.49 18.13 3 0 13.51 -999 ? MG MG A 501 >ASN^A 160 10.07 61.31 22.67 8.47 60.39 23.78 9.27 60.85 23.22 2 0 6.37 -999 ? MG MG A 501 >ILE.A 161 6.92 66.23 21.86 6.97 67.26 20.97 6.95 66.74 21.41 3 0 10.78 -999 ? MG MG A 501 >GLU.A 162 4.55 61.30 24.69 4.40 59.18 25.03 4.47 60.24 24.86 2 0 2.63 -999 ? MG MG A 501s >GLN.A 163 3.97 66.64 29.61 2.37 67.49 30.74 3.17 67.06 30.17 2 0 11.55 -999 ? O3G ATP A 500 >CYH.A 164 6.41 61.29 30.60 5.02 61.68 32.98 5.71 61.49 31.79 2 0 8.43 -999 ? O3G ATP A 500 >GLY.A 165 8.03 60.09 27.39 8.30 60.00 28.18 8.17 60.05 27.78 1 0 6.65 -999 ? MG MG A 501 >THR~A 166 10.04 56.89 27.53 8.31 55.55 27.49 9.18 56.22 27.51 2 0 5.24 -999 ? O1A ATP A 500 >THR~A 167 12.92 57.79 25.15 13.53 59.59 24.11 13.22 58.69 24.63 2 0 10.79 -999 ? MG MG A 501 >ASP~A 168 15.85 57.31 28.98 16.40 59.35 28.72 16.13 58.33 28.85 2 0 14.23 -999 ? O1A ATP A 500 >VAL~A 169 13.87 53.18 28.00 12.19 52.26 29.08 13.03 52.72 28.54 3 0 9.39 -999 ? O1A ATP A 500 >PHE~A 170 11.74 53.26 23.50 9.00 53.08 23.94 10.37 53.17 23.72 3 0 6.14 -999 ? O2A ATP A 500 >PHE~A 171 16.44 55.20 21.24 14.67 54.65 19.14 15.55 54.93 20.19 3 0 12.12 -999 ? O2A ATP A 500 >GLN.A 172 20.02 53.12 27.20 18.47 51.92 26.35 19.25 52.52 26.78 2 0 13.94 -999 ? O2' ATP A 500 >ALA.A 173 23.95 56.58 24.55 23.64 57.51 23.39 23.80 57.05 23.97 2 0 20.04 -999 ? O2A ATP A 500 >GLU.A 174 28.90 56.42 26.31 30.88 56.02 25.57 29.89 56.22 25.94 2 0 26.29 -999 ? C3 2PE A 356 >GLY.A 175 26.66 61.86 27.03 26.26 61.42 27.61 26.46 61.64 27.32 1 0 24.27 -999 ? MG MG A 501 >ASN.A 176 26.11 64.99 30.60 27.18 63.54 31.78 26.65 64.27 31.19 2 0 26.12 -999 ? MG MG A 501 >ALA.A 177 23.25 66.50 27.06 23.70 66.90 25.67 23.48 66.70 26.37 2 0 22.93 -999 ? MG MG A 501 >THR~A 178 19.47 66.05 27.23 19.12 65.99 29.37 19.30 66.02 28.30 2 0 19.10 -999 ? MG MG A 501 >MET?A 179 16.34 67.62 25.69 13.95 68.10 23.25 15.14 67.86 24.47 2 0 15.53 -999 ? MG MG A 501 >SER~A 180 16.50 70.10 28.61 15.96 68.95 30.65 16.23 69.53 29.63 2 0 18.69 -999 ? MG MG A 501 >ASP~A 181 20.89 70.89 26.72 21.65 70.10 28.53 21.27 70.50 27.63 2 0 23.12 -999 ? MG MG A 501 >VAL~A 182 17.77 71.68 23.60 17.17 70.11 22.16 17.47 70.89 22.88 3 0 20.01 -999 ? MG MG A 501 >ILE~A 183 13.87 73.08 26.33 12.67 72.66 26.83 13.27 72.87 26.58 3 0 18.96 -999 ? MG MG A 501 >TYR~A 184 19.11 76.93 28.36 20.50 79.28 29.05 19.81 78.10 28.71 3 0 27.26 -999 ? MG MG A 501 >SER~A 185 18.99 76.79 23.64 20.69 75.07 23.51 19.84 75.93 23.57 2 0 25.21 -999 ? MG MG A 501 >LEU~A 186 14.51 76.35 21.70 14.31 74.95 20.13 14.41 75.65 20.92 3 0 21.30 -999 ? O1 SO4 A 360 >LYS~A 187 14.46 79.78 24.56 9.60 79.17 25.03 12.03 79.48 24.80 2 0 17.17 -999 ? O1 SO4 A 360 >SER~A 188 17.70 81.73 25.03 19.74 80.43 24.64 18.72 81.08 24.83 2 0 27.21 -999 ? O1 SO4 A 360 >LYS.A 190 21.45 83.33 21.76 22.88 82.04 27.77 22.16 82.68 24.77 2 0 31.03 -999 ? O1 SO4 A 360 >ALA.A 191 23.98 82.61 18.98 25.19 83.52 18.76 24.58 83.06 18.87 2 0 31.62 -999 ? O1 2PE A 356 >ASN~A 192 26.49 78.97 18.18 28.11 80.14 17.51 27.30 79.55 17.85 2 0 29.16 -999 ? O1 2PE A 356 >LEU~A 193 20.41 78.37 17.32 18.51 77.74 18.24 19.46 78.05 17.78 3 0 25.84 -999 ? O1 2PE A 356 >LEU~A 194 22.33 75.30 13.69 21.12 74.21 12.26 21.72 74.75 12.98 3 0 20.63 -999 ? O1 2PE A 356 >LEU~A 195 26.96 74.89 16.63 28.53 74.86 15.10 27.75 74.88 15.86 3 0 24.28 -999 ? O1 2PE A 356 >LYS~A 196 24.22 73.97 20.13 23.93 79.73 22.86 24.07 76.85 21.49 2 0 30.83 -999 ? MG MG A 501 >LEU~A 197 20.29 72.13 17.88 18.37 73.08 18.30 19.33 72.60 18.09 3 0 22.17 -999 ? O1 2PE A 356 >GLU~A 198 23.96 70.01 14.68 25.10 70.78 13.08 24.53 70.40 13.88 2 0 18.73 -999 ? O1 2PE A 356 >SER~A 199 25.91 69.08 20.30 25.65 70.86 21.93 25.78 69.97 21.11 2 0 25.45 -999 ? C3 2PE A 356 >CYH~A 200 22.85 67.59 22.10 21.97 69.87 23.29 22.41 68.73 22.70 2 0 22.86 -999 ? MG MG A 501 >ILE.A 201 22.53 64.95 18.01 22.02 64.95 16.64 22.28 64.95 17.33 3 0 17.78 -999 ? C3 2PE A 356 >LYS^A 202 23.01 61.30 20.72 22.26 61.35 27.03 22.63 61.33 23.88 2 0 19.90 -999 ? MG MG A 501 >GLN^A 203 23.72 57.54 16.27 25.17 57.78 14.73 24.44 57.66 15.50 2 0 14.11 -999 ? C3 2PE A 356 >SER.A 204 21.49 54.87 19.66 19.84 53.92 18.16 20.66 54.40 18.91 2 0 16.20 -999 ? C5 2PE A 356 >GLN.A 205 21.62 49.65 20.23 21.26 48.19 21.74 21.44 48.92 20.99 2 0 16.62 -999 ? O2' ATP A 500 >GLU.A 206 18.69 50.93 16.86 18.63 50.50 18.95 18.66 50.72 17.90 2 0 15.28 -999 ? O2A ATP A 500 >GLY.A 207 22.01 54.33 14.53 21.37 54.31 14.97 21.69 54.32 14.75 1 0 12.92 -999 ? C3 2PE A 356 >VAL.A 208 18.91 56.30 15.49 16.88 55.64 15.91 17.89 55.97 15.70 3 0 13.63 -999 ? C3 2PE A 356 >SER^A 209 19.69 59.91 16.35 21.34 60.41 14.66 20.52 60.16 15.50 2 0 13.39 -999 ? C3 2PE A 356 >TYR^A 210 17.94 59.63 20.86 19.56 58.28 22.73 18.75 58.96 21.80 3 0 16.01 -999 ? MG MG A 501 >PHE.A 211 17.46 66.08 21.13 18.07 67.83 19.03 17.76 66.95 20.08 3 0 18.20 -999 ? MG MG A 501 >SER.A 212 17.61 61.98 25.53 19.43 62.54 27.03 18.52 62.26 26.28 2 0 17.51 -999 ? MG MG A 501 >SER.A 213 14.75 62.71 27.91 13.36 60.74 28.00 14.06 61.72 27.95 2 0 11.60 -999 ? MG MG A 501 >THR.A 214 14.63 66.06 29.76 12.71 67.01 29.44 13.67 66.54 29.60 2 0 14.82 -999 ? MG MG A 501 >LYS.A 215 16.41 65.92 33.15 20.52 66.38 37.02 18.47 66.15 35.08 2 0 23.59 -999 ? MG MG A 501 >VAL~A 216 12.99 66.17 34.83 13.32 67.54 36.51 13.16 66.86 35.67 3 0 17.85 -999 ? O3G ATP A 500 >ALA~A 217 9.64 65.61 33.06 8.58 64.62 33.46 9.11 65.12 33.26 2 0 12.52 -999 ? O3G ATP A 500 >LEU~A 218 8.14 69.73 35.29 9.54 70.77 36.58 8.84 70.25 35.93 3 0 17.87 -999 ? O3G ATP A 500 >ASP~A 219 12.39 70.10 31.41 13.71 70.37 33.02 13.05 70.24 32.22 2 0 19.19 -999 ? MG MG A 501 >ILE~A 220 8.72 68.34 28.06 8.51 67.45 27.26 8.61 67.90 27.66 3 0 12.64 -999 ? MG MG A 501 >LEU~A 221 5.68 72.21 31.14 4.26 71.05 32.28 4.97 71.63 31.71 3 0 -15.83 -999 ? O1 SO4 A 360s >GLU~A 222 10.14 75.17 30.73 8.96 76.74 31.51 9.55 75.96 31.12 2 0 18.56 -999 ? O1 SO4 A 360 >ILE~A 223 9.06 72.70 24.36 9.39 71.85 23.43 9.22 72.27 23.90 3 0 16.39 -999 ? MG MG A 501 >SER~A 224 5.77 75.84 22.96 6.60 77.78 21.72 6.19 76.81 22.34 2 0 13.67 -999 ? O1 SO4 A 360 >TYR~A 225 1.84 74.22 19.77 0.03 72.47 20.98 0.93 73.34 20.37 3 0 8.21 -999 ? O1 SO4 A 360 >ALA~A 226 6.33 77.52 17.84 6.40 79.01 18.22 6.37 78.26 18.03 2 0 14.23 -999 ? O1 SO4 A 360 >ASP~A 227 9.58 75.75 21.02 9.77 77.61 21.99 9.67 76.68 21.51 2 0 16.77 -999 ? O1 SO4 A 360 >ILE~A 228 7.36 71.50 18.57 6.68 70.37 19.14 7.02 70.93 18.86 3 0 14.90 -999 ? O1 SO4 A 360 >ASP~A 229 7.01 74.83 14.41 6.81 75.17 12.30 6.91 75.00 13.36 2 0 16.71 -999 ? O1 SO4 A 360 >THR~A 230 11.37 75.62 14.95 11.83 77.54 15.72 11.60 76.58 15.33 2 0 19.80 -999 ? O1 SO4 A 360 >LEU~A 231 12.80 71.80 17.66 14.14 70.47 18.74 13.47 71.13 18.20 3 0 18.49 -999 ? MG MG A 501 >ILE~A 232 10.44 69.69 13.40 9.40 68.84 13.46 9.92 69.27 13.43 3 0 17.64 -999 ? MG MG A 501 >GLY~A 233 12.62 72.91 11.00 13.11 72.52 11.58 12.86 72.71 11.29 1 0 18.33 -999 ? O1 2PE A 356 >ASN~A 234 16.51 73.75 13.78 16.53 75.89 13.71 16.52 74.82 13.75 2 0 21.63 -999 ? O1 2PE A 356 >ILE~A 235 15.82 68.27 13.14 15.61 67.30 14.13 15.72 67.78 13.63 3 0 15.74 -999 ? O1 2PE A 356 >GLN~A 236 13.04 69.04 8.35 11.24 69.81 7.50 12.14 69.42 7.93 2 0 14.66 -999 ? O1 2PE A 356 >GLY~A 237 17.98 72.50 8.41 18.15 71.76 8.65 18.07 72.13 8.53 1 0 15.94 -999 ? O1 2PE A 356 >MET?A 238 20.86 70.20 9.37 20.66 68.85 13.35 20.76 69.52 11.36 2 0 16.33 -999 ? O1 2PE A 356 >ASP~A 239 21.45 69.35 4.97 20.29 70.96 4.20 20.87 70.16 4.59 2 0 13.31 -999 ? O1 2PE A 356 >ASN~A 240 22.39 65.07 8.73 23.40 63.23 9.02 22.90 64.15 8.88 2 0 10.70 -999 ? C3 2PE A 356 >TYR~A 241 18.63 63.51 10.54 20.56 63.75 12.52 19.59 63.63 11.53 3 0 11.73 -999 ? O1 2PE A 356 >ASP~A 242 16.25 59.77 5.36 18.09 59.35 4.42 17.17 59.56 4.89 2 0 -3.34 -999 ? O1 2PE A 356s >GLU^A 243 11.48 59.38 8.75 11.02 57.33 8.58 11.25 58.36 8.67 2 0 8.34 -999 ? O13 2PE A 356 >ILE^A 244 12.15 64.28 11.67 12.58 65.55 11.95 12.36 64.91 11.81 3 0 13.57 -999 ? O1 2PE A 356 >ILE^A 245 10.29 59.01 13.85 10.10 57.63 13.70 10.19 58.32 13.77 3 0 12.70 -999 ? MG MG A 501 >VAL^A 246 7.97 62.47 16.20 7.77 64.63 15.94 7.87 63.55 16.07 3 0 11.44 -999 ? MG MG A 501 >ASP^A 247 6.68 59.89 20.08 5.30 58.85 21.32 5.99 59.37 20.70 2 0 4.06 -999 ? MG MG A 501 >LEU~A 248 3.08 64.47 18.62 2.93 66.65 18.51 3.01 65.56 18.56 3 0 10.16 -999 ? MG MG A 501 >PRO~A 249 2.08 64.37 23.97 1.20 63.48 22.10 1.64 63.93 23.03 3 0 7.07 -999 ? MG MG A 501 >PHE~A 250 -4.76 62.86 19.28 -6.92 63.81 17.75 -5.84 63.33 18.51 3 0 11.52 -999 ? O2 SO4 A 360 >SER~A 251 -5.34 66.17 21.49 -4.29 68.26 22.16 -4.82 67.22 21.83 2 0 7.60 -999 ? O1 SO4 A 360 >LEU~A 252 -9.52 67.94 19.92 -10.45 66.11 19.20 -9.99 67.03 19.56 3 0 7.61 -999 ? O2 SO4 A 360 >GLU~A 253 -5.89 71.99 23.11 -5.68 70.09 24.04 -5.78 71.04 23.57 2 0 -5.47 -999 ? O3 SO4 A 360s >ILE~A 254 -7.01 75.16 17.23 -7.90 76.07 16.57 -7.46 75.61 16.90 3 0 -3.74 -999 ? O2 SO4 A 360s >GLU~A 255 -2.52 76.82 18.97 -2.42 77.86 17.09 -2.47 77.34 18.03 2 0 6.99 -999 ? O1 SO4 A 360 >LYS~A 256 -1.86 70.79 18.31 -1.56 67.54 22.00 -1.71 69.17 20.15 2 0 9.49 -999 ? O1 SO4 A 360 >LEU~A 257 -5.32 70.07 14.95 -6.68 68.55 15.79 -6.00 69.31 15.37 3 0 7.51 -999 ? O2 SO4 A 360 >LYS~A 258 -1.99 72.82 13.15 -4.25 78.69 13.99 -3.12 75.75 13.57 2 0 8.68 -999 ? O2 SO4 A 360 >LEU~A 259 1.85 71.05 15.56 3.92 70.77 16.13 2.89 70.91 15.84 3 0 12.33 -999 ? O1 SO4 A 360 >LEU~A 260 -1.21 67.10 13.78 -1.20 65.18 14.75 -1.21 66.14 14.27 3 0 12.52 -999 ? O2 SO4 A 360 >SER~A 261 -1.09 69.16 9.83 -3.24 70.08 10.45 -2.16 69.62 10.14 2 0 11.95 -999 ? O2 SO4 A 360 >LYS~A 262 2.58 69.95 8.96 4.24 75.84 10.40 3.41 72.89 9.68 2 0 15.99 -999 ? O1 SO4 A 360 >ALA~A 263 3.48 66.28 9.06 2.81 65.25 9.95 3.14 65.76 9.51 2 0 16.40 -999 ? MG MG A 501 >TRP~A 264 6.74 66.53 5.72 9.32 65.80 2.88 8.03 66.17 4.30 3 0 11.99 -999 ? O13 2PE A 356 >ARG^A 265 2.40 57.84 6.03 3.32 56.72 3.34 2.86 57.28 4.68 2 0 10.02 -999 ? O13 2PE A 356 >ILE^A 266 -0.68 61.70 10.76 -1.42 62.79 11.46 -1.05 62.25 11.11 3 0 14.64 -999 ? MG MG A 501 >ILE^A 267 1.89 56.52 11.86 1.75 55.61 10.68 1.82 56.07 11.27 3 0 12.58 -999 ? O2B ATP A 500 >VAL^A 268 -2.15 56.47 14.23 -3.95 57.39 13.34 -3.05 56.93 13.78 3 0 10.71 -999 ? O2B ATP A 500 >VAL^A 269 -1.98 53.30 16.37 0.01 52.57 16.96 -0.99 52.94 16.67 3 0 7.08 -999 ? O2B ATP A 500 >ASN^A 270 -6.09 51.95 16.64 -8.10 51.37 17.09 -7.09 51.66 16.86 2 0 9.54 -999 ? O1 GOL A 358 >ASP~A 271 -5.20 47.70 20.69 -6.61 48.38 22.10 -5.90 48.04 21.39 2 0 6.62 -999 ? O1 GOL A 358 >GLY~A 272 -9.08 47.52 17.87 -8.91 47.57 18.66 -8.99 47.55 18.26 1 0 6.89 -999 ? O3 GOL A 358 >SER~A 273 -10.64 47.23 21.33 -9.64 48.83 22.93 -10.14 48.03 22.13 2 0 3.64 -999 ? O1 GOL A 358s >GLN~A 274 -15.84 46.67 22.19 -17.43 45.82 23.42 -16.63 46.25 22.81 2 0 -4.16 -999 ? C3 GOL A 358s >LEU~A 275 -12.35 51.55 25.40 -13.70 51.46 27.12 -13.02 51.51 26.26 3 0 4.00 -999 ? O1 GOL A 358s >SER~A 276 -9.96 52.23 21.56 -7.93 51.20 22.32 -8.95 51.72 21.94 2 0 6.27 -999 ? O1 GOL A 358 >ASN~A 277 -13.04 50.95 17.99 -11.90 49.50 16.92 -12.47 50.23 17.45 2 0 7.75 -999 ? O3 GOL A 358 >TYR~A 278 -16.31 55.19 21.99 -17.90 57.30 22.80 -17.10 56.25 22.39 3 0 8.17 -999 ? O13 2PE A 357 >LYS~A 279 -12.06 56.90 21.31 -8.72 54.66 26.32 -10.39 55.78 23.81 2 0 -8.00 -999 ? O1G ATP A 500s >PHE~A 280 -9.39 56.34 15.67 -8.21 57.34 13.42 -8.80 56.84 14.55 3 0 9.11 -999 ? C9 2PE A 357 >MET?A 281 -13.97 57.74 16.09 -13.77 56.04 13.45 -13.87 56.89 14.77 2 0 -5.13 -999 ? C9 2PE A 357s >ARG~A 282 -17.17 60.41 20.86 -18.43 62.88 22.21 -17.80 61.65 21.53 2 0 7.90 -999 ? O13 2PE A 357 >ALA~A 283 -11.33 62.03 17.72 -9.92 61.45 17.88 -10.62 61.74 17.80 2 0 9.07 -999 ? C9 2PE A 357 >TYR~A 284 -12.48 60.02 11.91 -12.74 59.62 9.16 -12.61 59.82 10.54 3 0 4.86 -999 ? C8 2PE A 357 >GLU~A 285 -17.80 63.68 15.12 -19.31 62.97 16.42 -18.55 63.33 15.77 2 0 -3.86 -999 ? C11 2PE A 357s >SER~A 286 -14.05 66.32 15.78 -14.84 66.31 18.09 -14.44 66.31 16.94 2 0 7.71 -999 ? C3 2PE A 357 >VAL~A 287 -10.99 66.39 13.48 -9.06 65.41 13.19 -10.02 65.90 13.33 3 0 8.57 -999 ? C5 2PE A 357 >VAL~A 288 -13.40 66.41 10.51 -14.65 64.95 9.45 -14.02 65.68 9.98 3 0 4.50 -999 ? C5 2PE A 357 >LEU~A 289 -16.08 69.33 13.38 -18.25 69.05 13.71 -17.16 69.19 13.55 3 0 5.31 -999 ? C3 2PE A 357 >LEU~A 290 -11.07 70.79 13.91 -11.31 71.38 16.02 -11.19 71.08 14.97 3 0 6.92 -999 ? O2 SO4 A 360 >GLU~A 291 -9.61 68.41 8.84 -9.50 66.51 7.91 -9.56 67.46 8.37 2 0 9.47 -999 ? C5 2PE A 357 >GLN~A 292 -15.60 72.93 8.42 -17.14 72.26 9.77 -16.37 72.60 9.09 2 0 7.96 -999 ? O4 2PE A 357 >ASN~A 293 -9.35 75.41 10.93 -7.98 77.00 11.45 -8.67 76.21 11.19 2 0 9.25 -999 ? O2 SO4 A 360 >ASP~A 294 -7.32 77.85 6.17 -8.96 78.92 5.35 -8.14 78.38 5.76 2 0 15.65 -999 ? O2 SO4 A 360 >ASP~A 295 -3.94 76.27 9.67 -3.72 78.31 9.08 -3.83 77.29 9.38 2 0 12.77 -999 ? O2 SO4 A 360 >ILE~A 296 -6.94 71.88 10.76 -7.31 71.75 12.11 -7.12 71.82 11.43 3 0 9.36 -999 ? O2 SO4 A 360 >ASN~A 297 -5.25 69.33 5.80 -6.57 68.61 4.33 -5.91 68.97 5.07 2 0 14.09 -999 ? C5 2PE A 357 >ILE~A 298 -5.51 65.89 10.52 -5.21 66.01 11.92 -5.36 65.95 11.22 3 0 12.75 -999 ? O7 2PE A 357 >ILE~A 299 -8.86 62.78 7.84 -10.16 62.11 8.35 -9.51 62.44 8.10 3 0 8.73 -999 ? O7 2PE A 357 >ASN~A 301 -1.65 63.44 6.19 -1.61 64.97 4.74 -1.63 64.21 5.47 2 0 17.56 -999 ? O7 2PE A 357 >MET?A 302 -3.16 59.51 8.32 -5.92 60.59 11.43 -4.54 60.05 9.88 2 0 11.42 -999 ? C8 2PE A 357 >ASN~A 303 -1.22 55.24 7.34 -1.11 55.90 5.28 -1.16 55.57 6.31 2 0 14.74 -999 ? C12 2PE A 356 >MET?A 304 -3.40 53.26 10.75 -6.86 52.49 12.72 -5.13 52.88 11.74 2 0 12.69 -999 ? C9 2PE A 357 >ILE~A 305 0.13 50.74 12.86 1.54 50.57 12.77 0.84 50.66 12.81 3 0 9.85 -999 ? N6 ATP A 500 >TYR~A 306 -5.47 47.74 13.72 -7.66 49.32 13.03 -6.56 48.53 13.37 3 0 12.09 -999 ? O3 GOL A 358 >ASN~A 307 0.06 48.06 17.91 1.57 47.33 19.17 0.81 47.70 18.54 2 0 -3.26 -999 ? N6 ATP A 500s >LYS~A 308 -1.75 44.51 20.23 -1.09 47.44 25.43 -1.42 45.98 22.83 2 0 -3.19 -999 ? O4' ATP A 500s >PHE~A 309 -5.85 43.29 15.85 -8.31 42.92 14.64 -7.08 43.10 15.25 3 0 8.56 -999 ? CL CL A 355 >SER~A 310 -6.48 40.30 19.46 -7.89 39.13 21.02 -7.18 39.72 20.24 2 0 3.58 -999 ? CL CL A 355s >ASN~A 311 -7.30 36.56 16.42 -6.03 36.71 14.71 -6.66 36.64 15.56 2 0 -5.43 -999 ? CL CL A 355s >ASN~A 313 -10.69 40.38 22.45 -12.12 41.09 23.92 -11.40 40.73 23.19 2 0 4.10 -999 ? O3 GOL A 358s >SER~A 314 -10.25 43.18 18.62 -7.96 43.48 19.42 -9.10 43.33 19.02 2 0 6.25 -999 ? O3 GOL A 358 >GLU~A 315 -14.31 44.33 14.39 -16.43 44.54 14.50 -15.37 44.44 14.45 2 0 9.54 -999 ? O3 GOL A 358 >MET?A 316 -10.77 46.84 12.82 -8.07 45.38 9.90 -9.42 46.11 11.36 2 0 13.91 -999 ? CL CL A 355 >LEU~A 317 -12.49 51.41 12.41 -12.93 52.58 14.23 -12.71 52.00 13.32 3 0 9.00 -999 ? C9 2PE A 357 >SER~A 318 -14.72 49.78 8.74 -15.28 47.40 8.80 -15.00 48.59 8.77 2 0 13.14 -999 ? C9 2PE A 357 >ASN~A 319 -17.66 52.53 6.97 -18.60 50.63 6.74 -18.13 51.58 6.85 2 0 11.00 -999 ? C8 2PE A 357 >ILE~A 320 -12.73 55.23 8.84 -12.23 54.73 10.14 -12.48 54.98 9.49 3 0 7.54 -999 ? C9 2PE A 357 >SER~A 321 -11.20 57.13 5.11 -12.92 58.56 4.20 -12.06 57.84 4.66 2 0 8.73 -999 ? C8 2PE A 357 >ILE~A 322 -7.85 56.38 8.28 -7.17 57.33 9.40 -7.51 56.85 8.84 3 0 10.80 -999 ? C8 2PE A 357 >LYS^A 323 -5.78 53.30 5.14 -1.02 52.04 1.10 -3.40 52.67 3.12 2 0 13.86 -999 ? C12 2PE A 356 >THR^A 324 -4.61 50.49 7.41 -5.59 49.09 8.78 -5.10 49.79 8.10 2 0 14.90 -999 ? N6 ATP A 500 >ILE^A 325 0.14 50.71 6.44 0.78 51.94 6.74 0.46 51.32 6.59 3 0 14.10 -999 ? C11 2PE A 356 >GLY^A 326 -0.42 46.83 8.96 -0.95 47.30 9.33 -0.69 47.06 9.15 1 0 11.96 -999 ? N6 ATP A 500 >GLY^A 327 -1.09 44.98 12.19 -0.36 44.76 11.88 -0.72 44.87 12.04 1 0 8.94 -999 ? N6 ATP A 500 >ALA~A 328 0.86 43.47 15.06 2.00 44.28 15.62 1.43 43.87 15.34 2 0 4.70 -999 ? N6 ATP A 500 >PRO~A 329 1.21 39.53 17.06 -0.03 41.38 17.20 0.59 40.46 17.13 3 0 -5.54 -999 ? N6 ATP A 500s >ARG~A 330 -2.35 41.72 24.77 -0.93 40.87 27.38 -1.64 41.30 26.08 2 0 3.42 -999 ? C2 GOL A 359s >TYR~A 331 4.56 40.41 20.80 4.79 40.98 18.09 4.67 40.70 19.45 3 0 -4.34 -999 ? N6 ATP A 500s >GLU~A 332 0.47 36.16 25.11 -0.57 34.35 25.33 -0.05 35.26 25.22 2 0 -4.14 -999 ? O1 GOL A 359s >HIS~A 333 5.42 35.46 28.66 5.87 33.80 27.46 5.65 34.63 28.06 3 0 -6.09 -999 ? C1 GOL A 359s >ALA~A 334 7.17 40.09 26.66 6.78 40.42 25.23 6.98 40.25 25.94 2 0 -5.47 -999 ? C2 ATP A 500s >THR~A 335 9.69 42.72 27.71 11.55 41.73 28.08 10.62 42.22 27.90 2 0 8.41 -999 ? O2' ATP A 500 >VAL~A 336 9.91 46.10 25.95 9.94 48.21 26.58 9.93 47.16 26.27 3 0 -4.57 -999 ? O2' ATP A 500s >ARG~A 337 16.22 42.63 25.67 15.08 42.57 28.61 15.65 42.60 27.14 2 0 10.97 -999 ? O2' ATP A 500 >GLN~A 338 11.94 39.79 24.53 11.12 38.46 26.00 11.53 39.13 25.26 2 0 10.21 -999 ? C3 GOL A 359 >ILE~A 339 7.41 44.42 22.54 6.32 44.73 23.23 6.86 44.58 22.88 3 0 4.14 -999 ? C5 ATP A 500s >ILE~A 340 11.49 47.16 20.43 11.96 48.49 20.65 11.72 47.83 20.54 3 0 8.72 -999 ? N7 ATP A 500 >GLU~A 341 14.76 42.79 19.66 15.67 41.34 20.93 15.22 42.07 20.29 2 0 13.09 -999 ? O2' ATP A 500 >ALA~A 342 9.57 41.56 17.07 8.49 40.92 17.94 9.03 41.24 17.50 2 0 7.16 -999 ? N6 ATP A 500 >LEU~A 343 7.66 46.02 16.54 5.67 46.38 17.41 6.66 46.20 16.98 3 0 5.40 -999 ? N6 ATP A 500 >THR~A 344 11.26 45.88 13.70 12.97 45.94 15.03 12.11 45.91 14.36 2 0 11.59 -999 ? N6 ATP A 500 >LYS~A 345 10.75 42.73 11.57 13.35 38.26 15.19 12.05 40.49 13.38 2 0 13.31 -999 ? N6 ATP A 500 >MET?A 346 7.28 44.00 10.50 4.76 42.70 12.48 6.02 43.35 11.49 2 0 8.24 -999 ? N6 ATP A 500 >GLU~A 347 7.50 43.69 4.31 7.36 41.97 3.11 7.43 42.83 3.71 2 0 12.69 -999 ? C9 2PE A 356 >PHE~A 348 3.34 47.03 9.05 3.26 47.04 11.86 3.30 47.04 10.46 3 0 10.14 -999 ? N6 ATP A 500 >PHE~A 349 7.71 49.50 10.82 6.62 49.45 13.39 7.17 49.48 12.11 3 0 10.53 -999 ? N6 ATP A 500 >GLU~A 350 10.23 48.03 4.36 10.30 46.12 3.45 10.27 47.08 3.90 2 0 7.87 -999 ? C9 2PE A 356 >GLU~A 351 2.79 51.27 3.12 3.22 51.45 1.06 3.01 51.36 2.09 2 0 9.84 -999 ? C11 2PE A 356 >ILE~A 352 6.23 54.47 7.34 5.90 54.84 8.76 6.07 54.66 8.05 3 0 10.19 -999 ? O13 2PE A 356 >LEU~A 353 10.10 54.44 3.41 11.73 54.33 4.85 10.91 54.39 4.13 3 0 4.32 -999 ? O13 2PE A 356 >GLN~A 354 8.44 53.90 -1.12 8.65 52.68 -2.86 8.54 53.29 -1.99 2 0 5.07 -999 ? C12 2PE A 356