REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 05-OCT-08 3ESG COMPND PUTATIVE UNCHARACTERIZED PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 SYNONYM: HUTD; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS FLUORESCENS; SOURCE 3 ORGANISM_TAXID: 216595; SOURCE 4 STRAIN: SBW25; SOURCE 5 GENE: HUTD; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PTRC99A AUTHOR J.S.LOTT,Y.H.LIU,J.M.JOHNSTON HET GOL A 187 6 HET FMT A 188 3 HET FMT A 189 3 HET FMT A 190 3 HET FMT A 191 3 HET FMT A 192 3 HET FMT A 193 3 HET FMT A 194 3 HET FMT A 195 3 HET FMT A 196 3 HET FMT A 197 3 HET FMT A 198 3 HET FMT A 199 3 HET FMT A 200 3 HET FMT B 187 3 HET FMT B 188 3 HET FMT B 189 3 HET FMT B 190 3 HET FMT B 191 3 HET FMT B 192 3 HET FMT B 193 3 HET FMT B 194 3 HET FMT B 195 3 HET FMT B 196 3 HET FMT B 197 3 HET FMT B 198 3 HET FMT B 199 3 HET FMT B 200 3 SITE 1 AC1 7 ASN A 19 GLY A 52 PHE A 53 SER A 54 SITE 1 AC2 6 PHE A 53 ARG A 61 ASN A 110 GOL A 187 SITE 1 AC3 8 ARG A 61 ASN A 110 ILE A 112 HOH A 204 SITE 1 AC4 2 ARG B 29 ARG B 41 SITE 1 AC5 2 ARG A 29 ASP B 11 SITE 1 AC6 5 GLY A 58 SER A 114 PRO A 115 GLU A 116 SITE 1 AC7 2 ARG A 107 HIS A 157 SITE 1 AC8 4 ASP A 145 GLU A 146 HOH A 224 HOH A 235 SITE 1 AC9 2 VAL A 10 ASP A 11 SITE 1 BC1 3 GLY A 127 VAL A 128 HOH A 314 SITE 1 BC2 6 TRP A 17 LYS A 18 GOL A 187 HOH A 250 SITE 1 BC3 5 LYS A 148 SER A 172 VAL A 173 THR A 174 SITE 1 BC4 6 GLN A 60 ALA A 90 PHE A 91 ARG A 92 SITE 1 BC5 4 THR A 74 ASP A 76 GLN A 96 SER A 98 SITE 1 BC6 6 PHE B 53 ARG B 61 ASN B 110 FMT B 188 SITE 1 BC7 4 TRP B 17 PHE B 53 SER B 54 FMT B 187 SITE 1 BC8 6 THR A 33 GLY A 34 HOH A 226 LYS B 153 SITE 1 BC9 4 ASP B 145 HIS B 156 HOH B 261 HOH B 272 SITE 1 CC1 4 THR B 74 GLU B 78 GLN B 80 SER B 172 SITE 1 CC2 6 ASP B 46 PRO B 105 ILE B 106 ARG B 107 SITE 1 CC3 5 GLY B 22 GLY B 48 PRO B 105 FMT B 192 SITE 1 CC4 5 THR B 74 ASP B 76 GLY B 77 GLN B 96 SITE 1 CC5 5 LYS B 148 SER B 172 VAL B 173 THR B 174 SITE 1 CC6 6 ASP B 126 GLY B 127 GLY B 175 HOH B 212 SITE 1 CC7 5 ALA B 144 ASP B 145 GLU B 146 HOH B 212 SITE 1 CC8 2 GLY B 127 VAL B 128 SITE 1 CC9 8 PHE B 56 ARG B 61 ASN B 110 ILE B 112 SITE 1 DC1 4 GLN B 67 GLY B 68 PRO B 105 FMT B 192 >ALA.A 3 18.29 61.53 30.43 19.48 62.01 29.62 18.88 61.77 30.03 2 0 17.80 -999 ? O2 FMT A 195 >ILE^A 4 13.57 61.17 29.60 12.59 60.50 30.24 13.08 60.84 29.92 3 0 15.14 -999 ? O2 FMT A 195 >SER^A 5 14.03 63.00 25.39 16.35 63.47 24.89 15.19 63.24 25.14 2 0 12.37 -999 ? O2 FMT A 195 >VAL^A 6 10.78 62.88 23.47 8.82 62.63 24.39 9.80 62.76 23.93 3 0 8.81 -999 ? O2 FMT A 195 >TRP^A 7 13.68 60.72 19.45 15.79 63.76 20.85 14.74 62.24 20.15 3 0 10.50 -999 ? O2 FMT A 195 >ARG~A 8 6.07 65.06 20.83 5.13 64.17 23.62 5.60 64.61 22.22 2 0 6.62 -999 ? O1 FMT A 195 >ALA~A 9 6.57 63.09 14.72 5.43 62.09 14.49 6.00 62.59 14.60 2 0 3.81 -999 ? C FMT A 193 >VAL~A 10 5.46 66.58 13.62 4.18 67.57 15.12 4.82 67.07 14.37 3 0 -5.22 -999 ? C FMT A 195s >ASP~A 11 9.85 67.86 15.17 8.78 69.24 16.31 9.31 68.55 15.74 2 0 -3.07 -999 ? O2 FMT A 195s >TYR~A 12 9.88 62.41 12.92 9.42 60.85 15.19 9.65 61.63 14.05 3 0 6.60 -999 ? O1 FMT A 193 >VAL^A 13 12.79 65.92 9.02 14.61 67.16 8.98 13.70 66.54 9.00 3 0 9.83 -999 ? O1 FMT A 190 >ARG^A 14 8.90 63.88 3.32 7.46 61.75 4.90 8.18 62.82 4.11 2 0 7.14 -999 ? O1 FMT A 193 >MET^A 15 14.34 63.94 2.91 18.19 65.16 4.37 16.26 64.55 3.64 2 0 5.85 -999 ? O1 FMT A 191 >PRO^A 16 13.79 64.81 -1.33 13.67 63.05 -0.01 13.73 63.93 -0.67 3 0 4.59 -999 ? O1 FMT A 190 >TRP.A 17 14.26 57.90 0.23 12.51 54.51 -0.49 13.38 56.20 -0.13 3 0 -3.88 -999 ? C3 GOL A 187s >LYS.A 18 17.98 59.95 -4.64 23.53 58.12 -6.57 20.75 59.03 -5.60 2 0 -7.13 -999 ? C FMT A 197s >ASN.A 19 16.01 56.40 -7.16 14.84 55.40 -5.70 15.42 55.90 -6.43 2 0 -3.21 -999 ? O1 GOL A 187s >GLY.A 20 12.69 59.72 -6.44 12.80 58.99 -6.22 12.75 59.36 -6.33 1 0 7.62 -999 ? O1 GOL A 187 >GLY.A 21 10.87 56.58 -5.32 11.07 57.07 -4.79 10.97 56.83 -5.05 1 0 6.57 -999 ? O1 GOL A 187 >GLY^A 22 10.17 57.62 -1.76 10.77 58.12 -2.07 10.47 57.87 -1.91 1 0 7.32 -999 ? C2 GOL A 187 >SER^A 23 11.56 59.54 1.13 9.64 60.77 1.75 10.60 60.15 1.44 2 0 9.06 -999 ? O1 FMT A 190 >THR^A 24 12.77 59.05 4.68 14.33 57.64 4.95 13.55 58.34 4.81 2 0 6.17 -999 ? O1 FMT A 189 >GLU^A 25 9.53 61.47 7.66 7.59 61.01 8.33 8.56 61.24 8.00 2 0 4.50 -999 ? O1 FMT A 193 >GLU^A 26 16.95 61.83 11.48 18.37 60.27 11.46 17.66 61.05 11.47 2 0 6.16 -999 ? C FMT A 191 >ILE^A 27 12.97 59.05 14.42 11.79 58.36 14.71 12.38 58.70 14.56 3 0 9.20 -999 ? O1 FMT A 193 >THR^A 28 17.10 59.67 15.85 17.00 58.81 17.83 17.05 59.24 16.84 2 0 11.93 -999 ? O2 FMT A 189 >ARG^A 29 22.31 59.87 12.42 21.58 60.37 9.49 21.94 60.12 10.95 2 0 -3.21 -999 ? O1 FMT A 191s >ASP.A 30 24.36 56.28 17.90 25.74 55.67 16.42 25.05 55.97 17.16 2 0 10.67 -999 ? C FMT A 192 >ALA.A 31 26.64 59.90 17.48 27.50 60.31 18.68 27.07 60.10 18.08 2 0 13.58 -999 ? O1 FMT A 191 >GLY.A 32 28.43 57.62 15.03 28.79 57.93 15.70 28.61 57.77 15.37 1 0 11.30 -999 ? C FMT A 191 >THR.A 33 32.15 57.64 14.15 32.76 55.54 14.31 32.45 56.59 14.23 2 0 -9.80 -999 ? O2 FMT A 192s >GLY.A 34 33.94 59.72 11.55 33.84 58.91 11.63 33.89 59.32 11.59 1 0 -13.24 -999 ? O1 FMT A 191s >LEU.A 35 36.13 55.59 10.43 38.11 55.17 9.79 37.12 55.38 10.11 3 0 11.36 -999 ? O2 FMT A 192 >GLU.A 36 33.16 52.42 10.90 33.62 51.48 9.07 33.39 51.95 9.98 2 0 6.29 -999 ? O2 FMT A 192 >GLY.A 37 29.09 56.93 10.17 29.35 56.37 10.75 29.22 56.65 10.46 1 0 8.84 -999 ? O2 FMT A 191 >PHE.A 38 23.99 55.75 11.00 22.78 54.46 8.79 23.38 55.10 9.90 3 0 6.18 -999 ? C FMT A 191 >GLY.A 39 26.19 52.87 14.38 25.49 53.31 14.27 25.84 53.09 14.32 1 0 7.32 -999 ? C FMT A 192 >TRP^A 40 22.78 52.89 18.29 20.04 55.72 18.66 21.41 54.31 18.47 3 0 11.42 -999 ? O2 FMT A 189 >ARG^A 41 19.12 56.48 9.62 18.00 58.21 7.33 18.56 57.35 8.47 2 0 4.13 -999 ? C FMT A 191 >LEU^A 42 14.97 55.09 14.88 15.25 54.00 16.76 15.11 54.54 15.82 3 0 8.42 -999 ? O2 FMT A 189 >SER^A 43 13.69 56.38 10.70 15.00 55.34 8.88 14.35 55.86 9.79 2 0 4.19 -999 ? O2 FMT A 189 >ILE^A 44 9.17 56.84 9.18 7.89 56.96 9.77 8.53 56.90 9.48 3 0 5.69 -999 ? O1 FMT A 193 >ALA^A 45 10.72 55.09 5.08 11.47 53.82 4.59 11.10 54.46 4.83 2 0 3.84 -999 ? O1 FMT A 188 >ASP^A 46 7.59 57.76 2.64 6.23 58.44 4.02 6.91 58.10 3.33 2 0 7.44 -999 ? O1 FMT A 193 >ILE^A 47 8.09 52.36 0.03 8.69 51.16 0.22 8.39 51.76 0.13 3 0 6.53 -999 ? O1 FMT A 188 >GLY.A 48 6.21 55.56 -3.07 6.62 54.87 -3.25 6.42 55.22 -3.16 1 0 10.44 -999 ? C3 GOL A 187 >GLU.A 49 7.24 55.10 -7.52 8.58 56.21 -8.71 7.91 55.65 -8.11 2 0 9.83 -999 ? O1 GOL A 187 >SER.A 50 8.12 49.54 -6.31 6.15 48.20 -6.76 7.14 48.87 -6.54 2 0 11.48 -999 ? O2 FMT A 200 >GLY^A 51 11.89 49.13 -6.64 11.68 48.81 -5.91 11.78 48.97 -6.28 1 0 7.37 -999 ? O1 GOL A 187 >GLY^A 52 15.20 48.20 -5.03 14.81 48.92 -4.87 15.01 48.56 -4.95 1 0 -5.79 -999 ? C1 GOL A 187s >PHE.A 53 14.74 48.40 0.19 12.12 48.44 1.23 13.43 48.42 0.71 3 0 3.38 -999 ? C FMT A 188s >SER.A 54 19.94 50.43 -0.94 19.92 52.83 -1.09 19.93 51.63 -1.01 2 0 -2.56 -999 ? O2 GOL A 187s >SER.A 55 22.32 47.99 0.65 22.25 46.15 -0.92 22.29 47.07 -0.13 2 0 8.24 -999 ? O3 GOL A 187 >PHE.A 56 22.46 50.18 4.64 20.83 52.36 3.92 21.64 51.27 4.28 3 0 4.46 -999 ? O1 FMT A 189 >ALA.A 57 26.99 45.92 4.01 28.16 45.80 3.02 27.58 45.86 3.52 2 0 7.74 -999 ? O2 FMT A 192 >GLY.A 58 27.85 44.84 7.54 27.07 45.05 7.39 27.46 44.95 7.47 1 0 -4.07 -999 ? O2 FMT A 192s >TYR.A 59 25.09 48.75 8.85 27.00 50.79 9.14 26.05 49.77 9.00 3 0 4.43 -999 ? O2 FMT A 192 >GLN^A 60 20.33 43.05 12.23 20.06 41.27 11.09 20.20 42.16 11.66 2 0 -3.12 -999 ? O2 FMT A 199s >ARG^A 61 18.50 47.42 6.09 16.39 49.24 4.69 17.44 48.33 5.39 2 0 2.90 -999 ? O2 FMT A 188s >VAL^A 62 14.65 45.27 11.12 14.31 44.27 13.04 14.48 44.77 12.08 3 0 7.37 -999 ? C FMT A 199 >ILE^A 63 11.90 47.20 7.79 12.42 46.87 6.45 12.16 47.03 7.12 3 0 5.47 -999 ? O1 FMT A 188 >THR^A 64 8.04 47.05 10.06 7.54 46.61 12.13 7.79 46.83 11.10 2 0 11.40 -999 ? O1 FMT A 188 >VAL^A 65 5.08 48.23 8.01 3.91 47.54 6.27 4.49 47.88 7.14 3 0 10.41 -999 ? O1 FMT A 188 >ILE^A 66 4.25 51.99 10.88 5.49 52.59 11.41 4.87 52.29 11.15 3 0 7.83 -999 ? O1 FMT A 193 >GLN^A 67 -0.05 54.76 6.84 0.24 56.83 6.80 0.09 55.79 6.82 2 0 6.49 -999 ? O1 FMT A 193 >GLY.A 68 -0.67 50.92 4.40 -0.63 50.58 5.17 -0.65 50.75 4.79 1 0 12.19 -999 ? O1 FMT A 193 >ALA.A 69 -1.88 47.33 4.02 -3.06 46.97 3.04 -2.47 47.15 3.53 2 0 16.86 -999 ? O1 FMT A 193 >GLY.A 70 1.55 45.82 3.32 1.28 46.25 2.67 1.41 46.03 2.99 1 0 13.29 -999 ? O1 FMT A 188 >MET^A 71 4.01 45.01 0.55 7.13 45.58 1.74 5.57 45.30 1.14 2 0 8.77 -999 ? O1 FMT A 188 >VAL^A 72 6.16 42.17 -0.76 5.28 40.61 -2.01 5.72 41.39 -1.38 3 0 10.72 -999 ? O2 FMT A 200 >LEU^A 73 10.59 42.05 1.06 11.34 43.86 1.92 10.97 42.96 1.49 3 0 8.17 -999 ? C FMT A 200 >THR^A 74 12.31 39.84 -2.38 12.03 39.15 -4.42 12.17 39.50 -3.40 2 0 -4.32 -999 ? C FMT A 200s >VAL^A 75 15.51 39.12 -0.50 15.58 39.31 1.63 15.54 39.21 0.57 3 0 5.39 -999 ? O1 FMT A 200 >ASP.A 76 19.31 37.08 -1.54 20.47 38.34 -0.31 19.89 37.71 -0.93 2 0 -6.04 -999 ? O1 FMT A 200s >GLY.A 77 17.11 34.66 -4.06 16.92 34.81 -3.32 17.01 34.74 -3.69 1 0 5.46 -999 ? O1 FMT A 200 >GLU.A 78 15.76 34.22 0.84 15.77 35.26 2.74 15.76 34.74 1.79 2 0 8.22 -999 ? O2 FMT A 199 >GLU.A 79 9.68 31.92 -0.51 8.42 30.24 -0.11 9.05 31.08 -0.31 2 0 13.58 -999 ? O1 FMT A 200 >GLN.A 80 8.20 37.25 -4.36 6.73 37.46 -5.87 7.47 37.36 -5.12 2 0 7.46 -999 ? O2 FMT A 198 >ARG^A 81 9.78 37.85 4.78 9.79 34.97 5.87 9.78 36.41 5.33 2 0 9.71 -999 ? O2 FMT B 191 >GLY^A 82 4.69 39.46 2.45 5.31 39.26 3.02 5.00 39.36 2.74 1 0 13.41 -999 ? C FMT A 200 >LEU^A 83 6.14 43.22 5.07 8.31 42.71 4.91 7.22 42.97 4.99 3 0 10.43 -999 ? O1 FMT A 188 >LEU.A 84 0.91 41.68 7.55 -0.56 40.53 6.42 0.17 41.11 6.98 3 0 13.50 -999 ? O1 FMT B 191 >PRO.A 85 -0.91 46.20 8.00 1.03 45.30 8.75 0.06 45.75 8.37 3 0 15.09 -999 ? O1 FMT A 193 >LEU.A 86 2.18 46.04 13.63 1.56 48.09 14.25 1.87 47.06 13.94 3 0 12.90 -999 ? O1 FMT A 194 >GLN.A 87 2.98 41.22 10.71 2.37 40.82 12.68 2.67 41.02 11.69 2 0 9.94 -999 ? O1 FMT B 191 >PRO.A 88 8.38 42.10 14.32 8.01 42.92 12.24 8.20 42.51 13.28 3 0 11.06 -999 ? C FMT A 199 >PHE^A 89 11.41 40.82 7.14 13.07 39.22 5.48 12.24 40.02 6.31 3 0 7.26 -999 ? C FMT A 199 >ALA^A 90 14.87 41.22 10.10 15.43 40.53 11.37 15.15 40.87 10.73 2 0 -3.46 -999 ? C FMT A 199s >PHE^A 91 16.36 42.58 5.57 15.65 45.25 4.91 16.00 43.91 5.24 3 0 -7.11 -999 ? O2 FMT A 199s >ARG^A 92 23.08 38.28 6.52 26.07 38.73 7.15 24.58 38.51 6.84 2 0 -7.58 -999 ? O2 FMT A 199s >GLY.A 93 22.16 44.97 5.03 22.44 44.22 4.86 22.30 44.59 4.95 1 0 8.18 -999 ? O2 FMT A 199 >ASP.A 94 25.03 41.51 3.24 26.90 41.61 4.08 25.96 41.56 3.66 2 0 8.87 -999 ? O2 FMT A 192 >SER.A 95 21.37 41.39 1.02 20.50 39.58 2.41 20.93 40.48 1.72 2 0 7.23 -999 ? O2 FMT A 199 >GLN.A 96 20.27 43.08 -4.79 18.51 42.72 -5.96 19.39 42.90 -5.37 2 0 -3.24 -999 ? O2 FMT A 200s >VAL^A 97 16.45 43.58 -1.51 15.86 43.55 0.63 16.15 43.56 -0.44 3 0 4.99 -999 ? C FMT A 200 >SER^A 98 13.59 44.87 -3.61 13.19 43.25 -5.37 13.39 44.06 -4.49 2 0 -2.87 -999 ? O2 FMT A 200s >CYH^A 99 10.06 45.90 -2.73 8.44 47.60 -1.19 9.25 46.75 -1.96 2 0 7.89 -999 ? C FMT A 188 >ARG^A 100 5.43 42.85 -7.40 3.44 40.79 -6.15 4.43 41.82 -6.78 2 0 9.69 -999 ? O2 FMT A 198 >LEU^A 101 3.87 49.09 -4.03 4.97 50.51 -2.76 4.42 49.80 -3.39 3 0 11.74 -999 ? C FMT A 188 >ILE.A 102 0.12 44.65 -3.19 0.41 43.51 -3.98 0.26 44.08 -3.58 3 0 14.51 -999 ? O2 FMT A 198 >THR.A 103 -2.01 48.47 -2.85 -2.85 47.41 -1.18 -2.43 47.94 -2.01 2 0 17.70 -999 ? O1 FMT A 188 >GLY.A 104 0.04 51.62 -3.19 0.34 51.06 -2.63 0.19 51.34 -2.91 1 0 15.40 -999 ? O1 FMT A 188 >PRO.A 105 1.84 55.41 -2.33 1.89 53.35 -1.37 1.86 54.38 -1.85 3 0 13.61 -999 ? O1 FMT A 188 >ILE^A 106 4.29 50.67 2.22 3.27 49.82 2.91 3.78 50.25 2.56 3 0 10.12 -999 ? O1 FMT A 188 >ARG^A 107 3.64 56.92 6.15 4.28 58.84 8.40 3.96 57.88 7.28 2 0 -2.83 -999 ? O1 FMT A 193s >ASP^A 108 9.02 50.59 6.53 8.22 49.15 5.19 8.62 49.87 5.86 2 0 6.08 -999 ? O1 FMT A 188 >PHE^A 109 9.68 51.90 13.28 11.25 52.34 15.58 10.46 52.12 14.43 3 0 9.26 -999 ? O2 FMT A 189 >ASN^A 110 13.91 51.88 8.96 13.08 51.40 7.02 13.49 51.64 7.99 2 0 3.49 -999 ? O1 FMT A 188s >LEU^A 111 15.63 49.15 13.88 17.02 48.87 15.50 16.32 49.01 14.69 3 0 7.23 -999 ? O2 FMT A 189 >ILE^A 112 19.82 50.31 10.05 20.67 50.95 9.09 20.25 50.63 9.57 3 0 -3.56 -999 ? O2 FMT A 189s >TYR^A 113 21.82 47.11 15.16 21.33 44.38 15.41 21.58 45.74 15.29 3 0 8.29 -999 ? O1 FMT A 192 >SER.A 114 26.10 47.88 13.27 28.49 48.31 13.53 27.29 48.09 13.40 2 0 -2.51 -999 ? C FMT A 192s >PRO.A 115 25.40 43.54 13.21 26.38 45.04 14.57 25.89 44.29 13.89 3 0 -4.00 -999 ? O1 FMT A 192s >GLU.A 116 32.68 45.86 14.90 34.03 46.12 13.24 33.35 45.99 14.07 2 0 -5.01 -999 ? O1 FMT A 192s >ARG.A 117 30.46 51.35 15.32 29.15 52.53 12.82 29.81 51.94 14.07 2 0 5.82 -999 ? O2 FMT A 192 >TYR^A 118 25.29 49.98 18.87 26.04 52.64 19.32 25.67 51.31 19.10 3 0 9.35 -999 ? C FMT A 192 >HIS^A 119 25.10 43.34 22.59 26.31 41.63 22.58 25.70 42.49 22.59 3 0 11.53 -999 ? O1 FMT A 192 >ALA^A 120 20.33 45.34 20.10 20.27 45.53 18.57 20.30 45.44 19.34 2 0 10.88 -999 ? O1 FMT A 199 >ARG^A 121 15.22 42.97 24.32 12.30 42.01 24.56 13.76 42.49 24.44 2 0 13.89 -999 ? O1 FMT A 196 >LEU^A 122 13.58 45.20 17.83 12.03 45.78 16.32 12.80 45.49 17.07 3 0 11.00 -999 ? C FMT A 199 >GLN^A 123 8.76 42.62 22.09 8.72 41.69 23.99 8.74 42.15 23.04 2 0 10.68 -999 ? O2 FMT B 198 >TRP^A 124 7.35 45.34 16.07 6.00 49.05 15.72 6.68 47.20 15.90 3 0 13.92 -999 ? O2 FMT A 189 >VAL^A 125 4.15 45.28 22.39 5.69 45.91 23.89 4.92 45.59 23.14 3 0 8.44 -999 ? O1 FMT A 196 >ASP.A 126 -0.40 45.76 22.45 -2.08 47.05 22.15 -1.24 46.41 22.30 2 0 7.08 -999 ? O1 FMT A 194 >GLY.A 127 -1.30 46.75 26.69 -0.56 47.10 26.53 -0.93 46.92 26.61 1 0 -3.48 -999 ? O2 FMT A 196s >VAL^A 128 0.47 47.20 29.99 -0.56 47.87 31.79 -0.05 47.53 30.89 3 0 -4.06 -999 ? O2 FMT A 196s >GLN^A 129 4.03 46.09 27.50 3.97 44.02 27.34 4.00 45.05 27.42 2 0 5.10 -999 ? O1 FMT A 196 >ARG^A 130 7.07 46.39 36.47 7.81 46.60 39.42 7.44 46.49 37.94 2 0 13.92 -999 ? C FMT A 196 >PHE^A 131 11.17 46.63 29.80 11.54 48.98 28.29 11.36 47.80 29.05 3 0 13.00 -999 ? O1 FMT A 196 >PHE^A 132 13.33 45.22 36.03 11.37 45.41 38.05 12.35 45.32 37.04 3 0 14.32 -999 ? O2 FMT B 199 >SER^A 133 16.98 46.72 31.53 17.54 47.00 29.20 17.26 46.86 30.37 2 0 18.75 -999 ? O1 FMT A 196 >THR.A 134 20.62 47.69 31.81 21.72 45.92 32.34 21.17 46.81 32.08 2 0 16.12 -999 ? O2 FMT B 199 >ALA.A 135 20.62 48.85 28.18 19.46 48.68 27.15 20.04 48.77 27.66 2 0 18.25 -999 ? O1 FMT A 192 >GLN.A 136 24.34 53.53 26.31 25.99 53.45 24.91 25.17 53.49 25.61 2 0 15.16 -999 ? C FMT A 192 >THR^A 137 19.75 53.49 25.20 20.25 54.70 23.46 20.00 54.10 24.33 2 0 15.88 -999 ? O2 FMT A 189 >VAL^A 138 16.03 52.68 25.40 15.19 51.56 27.07 15.61 52.12 26.23 3 0 18.19 -999 ? O2 FMT A 189 >LEU^A 139 14.25 53.79 21.25 15.96 54.84 20.43 15.11 54.31 20.84 3 0 13.13 -999 ? O2 FMT A 189 >VAL^A 140 9.87 53.60 22.63 8.75 53.25 24.50 9.31 53.43 23.57 3 0 12.62 -999 ? O1 FMT A 194 >PHE^A 141 8.23 54.24 16.73 6.95 55.15 14.38 7.59 54.69 15.55 3 0 7.93 -999 ? O1 FMT A 193 >SER^A 142 4.41 54.84 19.42 2.38 56.00 20.00 3.40 55.42 19.71 2 0 7.03 -999 ? O2 FMT A 194 >VAL.A 143 1.79 53.60 16.98 2.58 51.65 16.23 2.18 52.63 16.60 3 0 8.98 -999 ? O1 FMT A 194 >ALA.A 144 -1.11 54.77 19.12 -1.25 53.95 20.38 -1.18 54.36 19.75 2 0 3.78 -999 ? C FMT A 194 >ASP.A 145 -4.16 58.49 19.98 -4.84 58.55 18.00 -4.50 58.52 18.99 2 0 -5.40 -999 ? O2 FMT A 194s >GLU.A 146 -1.80 58.47 26.01 -3.21 59.23 27.38 -2.51 58.85 26.69 2 0 -6.30 -999 ? O2 FMT A 194s >VAL^A 147 1.49 55.63 24.84 2.76 54.23 23.73 2.12 54.93 24.29 3 0 5.56 -999 ? O1 FMT A 194 >LYS^A 148 2.36 56.30 28.46 -2.66 55.74 31.68 -0.15 56.02 30.07 2 0 -8.31 -999 ? O1 FMT A 194s >VAL^A 149 5.94 55.77 29.58 7.46 55.38 27.96 6.70 55.57 28.77 3 0 11.38 -999 ? O1 FMT A 194 >LEU.A 150 9.63 57.31 31.50 11.25 55.87 31.90 10.44 56.59 31.70 3 0 16.17 -999 ? O1 FMT A 194 >GLY.A 151 5.82 60.17 32.91 5.96 59.91 32.14 5.89 60.04 32.53 1 0 14.47 -999 ? O1 FMT A 194 >GLU^A 152 8.05 61.58 28.85 7.90 63.67 29.16 7.97 62.62 29.00 2 0 11.59 -999 ? O1 FMT A 195 >LYS^A 153 2.69 60.76 26.74 -0.37 62.65 30.86 1.16 61.71 28.80 2 0 11.72 -999 ? O2 FMT A 194 >LEU^A 154 4.43 58.55 22.88 6.53 58.33 23.53 5.48 58.44 23.21 3 0 9.90 -999 ? O1 FMT A 194 >GLY.A 155 1.19 60.47 20.31 1.91 60.07 20.23 1.55 60.27 20.27 1 0 7.63 -999 ? O2 FMT A 194 >HIS.A 156 -0.11 58.01 14.81 -0.28 56.46 13.41 -0.19 57.24 14.11 3 0 5.45 -999 ? C FMT A 193 >HIS.A 157 3.96 57.38 13.36 2.89 55.93 12.28 3.43 56.65 12.82 3 0 -3.95 -999 ? O1 FMT A 193s >ASP.A 158 5.61 60.68 19.74 4.49 62.42 19.18 5.05 61.55 19.46 2 0 6.83 -999 ? O1 FMT A 195 >CYH^A 159 9.42 58.38 20.08 11.68 56.86 19.31 10.55 57.62 19.69 2 0 11.79 -999 ? O1 FMT A 193 >LEU^A 160 10.07 57.86 24.85 10.73 57.94 26.94 10.40 57.90 25.89 3 0 13.96 -999 ? O2 FMT A 195 >GLN^A 161 16.87 58.32 22.97 17.99 58.95 21.26 17.43 58.64 22.11 2 0 14.95 -999 ? O2 FMT A 189 >VAL^A 162 16.46 57.29 27.30 15.74 56.28 29.12 16.10 56.78 28.21 3 0 18.06 -999 ? O2 FMT A 195 >ASP.A 163 20.64 59.19 26.25 20.09 59.21 24.25 20.37 59.20 25.25 2 0 17.26 -999 ? O2 FMT A 195 >GLY.A 164 23.27 57.13 29.04 22.54 56.79 29.14 22.91 56.96 29.09 1 0 21.06 -999 ? C FMT A 192 >ASN.A 165 20.45 53.66 31.00 19.97 52.34 32.61 20.21 53.00 31.81 2 0 20.78 -999 ? O2 FMT B 199 >ALA.A 166 24.15 53.02 33.67 25.36 53.94 34.02 24.75 53.48 33.85 2 0 22.27 -999 ? O2 FMT B 199 >GLY.A 167 22.08 50.90 36.13 21.73 50.94 35.33 21.91 50.92 35.73 1 0 17.99 -999 ? O2 FMT B 199 >LEU.A 168 18.84 47.41 36.89 17.77 45.62 36.40 18.30 46.51 36.64 3 0 13.74 -999 ? O2 FMT B 199 >LEU^A 169 16.15 51.47 33.31 16.12 53.61 32.97 16.13 52.54 33.14 3 0 19.79 -999 ? O1 FMT A 196 >ASP^A 170 12.26 49.80 37.22 10.36 48.96 37.71 11.31 49.38 37.46 2 0 15.35 -999 ? O1 FMT A 196 >ILE^A 171 10.91 51.05 31.48 11.51 51.84 30.42 11.21 51.44 30.95 3 0 14.69 -999 ? O1 FMT A 196 >SER^A 172 6.45 50.58 32.60 5.88 50.21 34.93 6.16 50.39 33.77 2 0 -11.22 -999 ? C FMT A 196s >VAL^A 173 4.72 51.22 29.30 6.03 51.22 27.50 5.38 51.22 28.40 3 0 -10.08 -999 ? O1 FMT A 196s >THR^A 174 1.05 51.38 28.38 -0.47 51.60 29.93 0.29 51.49 29.15 2 0 -7.20 -999 ? O2 FMT A 196s >GLY.A 175 -0.17 51.23 24.77 0.49 50.73 24.90 0.16 50.98 24.84 1 0 4.26 -999 ? O1 FMT A 194 >ARG.A 176 -0.71 47.78 18.80 -1.33 45.68 16.69 -1.02 46.73 17.74 2 0 9.71 -999 ? O2 FMT B 198 >CYH^A 177 4.49 50.63 20.57 5.24 50.62 23.32 4.86 50.62 21.94 2 0 9.14 -999 ? O1 FMT A 194 >CYH^A 178 7.90 49.24 19.60 9.77 48.23 17.80 8.84 48.74 18.70 2 0 12.76 -999 ? O2 FMT A 189 >LEU^A 179 10.34 47.90 23.58 8.75 48.17 25.09 9.54 48.04 24.33 3 0 12.28 -999 ? O1 FMT A 196 >ILE^A 180 14.47 49.86 19.88 14.72 49.99 18.49 14.60 49.93 19.18 3 0 11.54 -999 ? O2 FMT A 189 >GLU^A 181 15.92 48.01 25.36 15.40 46.38 26.48 15.66 47.19 25.92 2 0 16.70 -999 ? O1 FMT A 196 >LEU^A 182 20.78 50.54 21.05 20.00 50.33 19.02 20.39 50.44 20.03 3 0 12.41 -999 ? O2 FMT A 189 >THR^A 183 24.09 49.23 24.03 24.04 48.22 25.91 24.07 48.72 24.97 2 0 15.05 -999 ? O1 FMT A 192 >GLN^A 184 27.94 52.43 22.49 29.32 54.04 22.52 28.63 53.23 22.50 2 0 13.10 -999 ? C FMT A 192 >ARG.A 185 28.69 44.30 20.00 29.09 41.26 20.22 28.89 42.78 20.11 2 0 9.23 -999 ? O1 FMT A 192 >GLY.A 186 33.24 46.76 24.33 32.87 47.32 23.94 33.05 47.04 24.14 1 0 13.00 -999 ? O1 FMT A 192 >ALA^B 3 22.42 26.01 21.50 23.68 26.14 22.24 23.05 26.08 21.87 2 0 16.87 -999 ? O1 FMT A 199 >ILE^B 4 17.78 25.11 22.43 16.62 25.48 21.80 17.20 25.29 22.12 3 0 13.22 -999 ? O2 FMT B 191 >SER^B 5 18.81 23.63 26.70 21.16 23.70 27.18 19.98 23.67 26.94 2 0 15.81 -999 ? C FMT B 189 >VAL^B 6 15.60 22.80 28.61 13.65 22.42 27.65 14.63 22.61 28.13 3 0 9.21 -999 ? C FMT B 189 >TRP^B 7 17.78 25.72 32.20 20.86 23.30 31.78 19.32 24.51 31.99 3 0 14.70 -999 ? C FMT B 189 >ARG~B 8 11.30 19.77 31.17 9.81 20.30 28.58 10.56 20.03 29.88 2 0 3.91 -999 ? C FMT B 189 >ALA~B 9 11.72 21.47 37.24 10.45 22.29 37.59 11.08 21.88 37.42 2 0 8.18 -999 ? O1 FMT B 190 >VAL~B 10 11.34 17.72 38.02 10.45 15.90 37.18 10.89 16.81 37.60 3 0 10.04 -999 ? O1 FMT B 190 >ASP~B 11 15.93 17.51 36.62 15.10 16.06 35.30 15.51 16.78 35.96 2 0 -11.25 -999 ? O2 FMT B 189s >TYR~B 12 14.68 22.64 39.31 13.99 24.24 37.10 14.34 23.44 38.20 3 0 12.13 -999 ? O1 FMT B 190 >VAL.B 13 17.52 19.55 43.54 19.28 18.30 43.71 18.40 18.93 43.62 3 0 -14.59 -999 ? O2 FMT B 193s >ARG^B 14 12.86 21.39 48.81 10.82 22.14 46.56 11.84 21.76 47.68 2 0 6.77 -999 ? C FMT B 192 >MET^B 15 18.80 22.34 49.15 22.33 21.89 47.16 20.56 22.12 48.15 2 0 12.38 -999 ? O1 FMT B 199 >PRO^B 16 17.03 21.28 53.05 17.91 23.09 52.07 17.47 22.19 52.56 3 0 8.21 -999 ? O2 FMT B 193 >TRP.B 17 18.24 28.45 51.50 15.57 31.24 52.29 16.91 29.84 51.90 3 0 -3.76 -999 ? O2 FMT B 188s >LYS.B 18 22.16 26.79 56.37 25.51 29.24 53.70 23.83 28.02 55.03 2 0 7.55 -999 ? O2 FMT B 188 >ASN.B 19 19.65 30.01 58.94 18.30 30.74 57.41 18.97 30.37 58.18 2 0 4.87 -999 ? O2 FMT B 188 >GLY.B 20 16.73 26.18 58.42 16.73 26.89 58.12 16.73 26.54 58.27 1 0 8.09 -999 ? O2 FMT B 193 >GLY.B 21 14.31 28.90 57.26 14.65 28.50 56.70 14.48 28.70 56.98 1 0 6.04 -999 ? O2 FMT B 193 >GLY^B 22 13.84 27.73 53.65 14.51 27.37 53.97 14.18 27.55 53.81 1 0 -3.64 -999 ? O2 FMT B 193s >SER^B 23 15.62 26.16 50.67 13.79 24.69 50.00 14.70 25.43 50.34 2 0 4.99 -999 ? O2 FMT B 193 >THR^B 24 16.91 26.81 47.17 18.28 28.47 46.86 17.59 27.64 47.01 2 0 6.05 -999 ? O1 FMT B 199 >GLU^B 25 14.49 23.49 44.15 12.60 22.87 43.46 13.55 23.18 43.81 2 0 9.28 -999 ? C FMT B 192 >GLU^B 26 21.42 25.91 42.81 21.55 27.94 43.33 21.48 26.92 43.07 2 0 6.61 -999 ? O1 FMT B 199 >ILE^B 27 16.98 27.24 37.26 15.66 27.67 36.82 16.32 27.46 37.04 3 0 10.51 -999 ? O2 FMT B 199 >THR^B 28 21.11 27.40 35.88 20.79 28.12 33.82 20.95 27.76 34.85 2 0 12.16 -999 ? O2 FMT B 199 >ARG^B 29 26.17 28.08 38.82 25.74 27.82 41.84 25.95 27.95 40.33 2 0 -9.04 -999 ? O1 FMT B 199s >ASP.B 30 27.63 32.56 34.26 28.89 32.75 35.96 28.26 32.65 35.11 2 0 12.52 -999 ? O2 FMT B 199 >ALA.B 31 29.93 29.00 33.15 29.94 28.63 31.66 29.93 28.82 32.41 2 0 17.27 -999 ? O2 FMT B 199 >GLY.B 32 32.80 31.09 34.59 32.38 30.41 34.94 32.59 30.75 34.76 1 0 16.67 -999 ? C FMT B 199 >THR.B 33 35.13 29.56 37.19 37.16 29.68 36.38 36.15 29.62 36.78 2 0 19.65 -999 ? C FMT B 199 >GLY.B 34 34.07 31.93 40.03 34.83 31.73 39.88 34.45 31.83 39.96 1 0 14.95 -999 ? O1 FMT B 199 >GLY.B 37 32.71 36.16 42.27 33.04 35.47 41.86 32.88 35.82 42.06 1 0 12.83 -999 ? C FMT B 199 >PHE.B 38 28.02 34.30 41.32 25.98 35.55 42.81 27.00 34.93 42.07 3 0 7.34 -999 ? C FMT B 199 >GLY.B 39 28.46 36.12 36.94 27.97 35.74 37.49 28.22 35.93 37.21 1 0 11.47 -999 ? O2 FMT B 199 >TRP^B 40 25.06 35.19 33.67 22.63 32.07 33.45 23.84 33.63 33.56 3 0 11.27 -999 ? O2 FMT B 199 >ARG^B 41 25.01 31.68 41.75 27.64 30.79 43.16 26.33 31.23 42.46 2 0 -8.33 -999 ? O1 FMT B 199s >LEU^B 42 18.33 31.42 36.99 16.78 32.47 35.94 17.55 31.95 36.46 3 0 8.15 -999 ? O2 FMT B 199 >SER^B 43 17.06 29.80 41.18 17.95 31.05 43.09 17.51 30.42 42.14 2 0 4.15 -999 ? O2 FMT B 199 >ILE^B 44 12.76 28.21 42.64 11.51 27.79 42.01 12.14 28.00 42.33 3 0 9.13 -999 ? O2 FMT B 192 >ALA^B 45 13.85 30.07 46.81 14.37 31.42 47.30 14.11 30.74 47.06 2 0 4.00 -999 ? O1 FMT B 187 >ASP^B 46 11.23 26.99 49.51 10.29 25.93 47.92 10.76 26.46 48.72 2 0 -3.76 -999 ? C FMT B 192s >ILE^B 47 10.71 32.44 51.91 11.30 33.78 51.80 11.00 33.11 51.86 3 0 6.25 -999 ? C FMT B 187 >GLY.B 48 9.38 28.99 55.02 9.71 29.73 55.25 9.54 29.36 55.13 1 0 -3.29 -999 ? O2 FMT B 193s >GLU.B 49 11.84 30.91 59.15 12.67 29.51 60.56 12.26 30.21 59.85 2 0 8.19 -999 ? O2 FMT B 193 >SER.B 50 10.05 35.23 58.34 7.78 35.93 58.82 8.91 35.58 58.58 2 0 11.14 -999 ? O1 FMT B 193 >GLY^B 51 13.57 36.55 58.78 13.32 36.76 58.03 13.44 36.65 58.41 1 0 8.35 -999 ? O1 FMT B 194 >GLY^B 52 16.64 38.08 57.18 16.39 37.30 57.00 16.51 37.69 57.09 1 0 6.59 -999 ? O1 FMT B 194 >PHE.B 53 16.22 37.79 51.95 13.64 37.20 51.00 14.93 37.49 51.48 3 0 3.53 -999 ? C FMT B 187s >SER.B 54 21.73 36.83 53.06 22.32 34.49 53.12 22.02 35.66 53.09 2 0 -3.56 -999 ? O1 FMT B 188s >SER.B 55 23.55 39.75 51.50 23.12 41.66 52.89 23.33 40.70 52.20 2 0 8.20 -999 ? O1 FMT B 188 >PHE.B 56 24.03 37.57 47.45 22.90 35.07 48.08 23.47 36.32 47.76 3 0 -4.39 -999 ? O1 FMT B 199s >ALA.B 57 27.62 42.62 48.10 28.75 43.03 49.14 28.19 42.82 48.62 2 0 12.56 -999 ? C FMT B 199 >GLY.B 58 28.26 43.93 44.56 27.56 43.58 44.72 27.91 43.75 44.64 1 0 12.09 -999 ? C FMT B 199 >TYR.B 59 26.40 39.66 43.13 28.74 38.15 42.85 27.57 38.90 42.99 3 0 8.57 -999 ? C FMT B 199 >GLN^B 60 20.42 44.23 39.89 19.78 45.92 41.06 20.10 45.08 40.47 2 0 11.41 -999 ? O2 FMT B 199 >ARG^B 61 19.66 39.49 46.01 18.05 37.22 47.37 18.86 38.35 46.69 2 0 2.94 -999 ? O2 FMT B 187s >VAL^B 62 15.49 40.79 40.96 14.94 41.79 39.06 15.22 41.29 40.01 3 0 8.57 -999 ? O2 FMT B 199 >ILE^B 63 13.25 38.29 44.28 13.71 38.69 45.64 13.48 38.49 44.96 3 0 5.44 -999 ? O1 FMT B 187 >THR^B 64 9.39 37.60 42.01 8.80 37.90 39.97 9.10 37.75 40.99 2 0 11.35 -999 ? O1 FMT B 187 >VAL^B 65 6.81 35.75 44.09 5.57 36.14 45.84 6.19 35.94 44.96 3 0 8.44 -999 ? O1 FMT B 200 >ILE^B 66 6.71 31.97 41.11 8.09 31.62 40.69 7.40 31.79 40.90 3 0 8.89 -999 ? O1 FMT B 200 >GLN^B 67 3.31 28.16 45.10 4.14 26.19 45.02 3.72 27.18 45.06 2 0 -4.15 -999 ? C FMT B 200s >GLY.B 68 1.87 31.74 47.68 1.80 32.11 46.90 1.84 31.92 47.29 1 0 -3.91 -999 ? O1 FMT B 200s >ALA.B 69 -0.12 34.93 48.12 -1.29 34.97 49.14 -0.71 34.95 48.63 2 0 8.09 -999 ? O2 FMT B 200 >GLY.B 70 2.81 37.29 48.75 2.68 36.78 49.38 2.75 37.03 49.07 1 0 8.80 -999 ? O1 FMT B 200 >MET^B 71 5.03 38.66 51.48 8.24 38.89 50.29 6.64 38.77 50.88 2 0 8.80 -999 ? O1 FMT B 187 >VAL^B 72 6.48 41.90 52.86 5.34 43.29 54.10 5.91 42.60 53.48 3 0 10.64 -999 ? O1 FMT B 194 >LEU^B 73 10.85 43.05 51.10 11.85 41.38 50.22 11.35 42.21 50.66 3 0 8.09 -999 ? C FMT B 194 >THR^B 74 11.93 45.60 54.51 11.49 46.21 56.53 11.71 45.91 55.52 2 0 4.37 -999 ? C FMT B 194s >VAL^B 75 14.98 46.91 52.64 15.12 46.69 50.46 15.05 46.80 51.55 3 0 5.34 -999 ? C FMT B 194 >ASP.B 76 18.21 49.85 53.59 19.61 48.77 52.43 18.91 49.31 53.01 2 0 -5.92 -999 ? O2 FMT B 194s >GLY.B 77 14.79 49.97 57.10 14.82 50.12 56.34 14.81 50.04 56.72 1 0 -3.82 -999 ? O2 FMT B 194s >GLU.B 78 14.34 52.43 52.37 14.92 51.93 50.39 14.63 52.18 51.38 2 0 -8.52 -999 ? O2 FMT B 194s >GLU.B 79 7.56 52.61 52.71 5.93 53.94 52.29 6.74 53.28 52.50 2 0 13.56 -999 ? O2 FMT B 194 >GLN.B 80 7.24 47.21 56.51 5.81 46.61 57.93 6.52 46.91 57.22 2 0 -7.56 -999 ? O1 FMT B 195s >ARG^B 81 9.01 46.92 47.33 8.36 49.69 46.24 8.69 48.31 46.79 2 0 13.48 -999 ? C FMT B 194 >GLY^B 82 4.45 44.27 49.65 5.01 44.58 49.08 4.73 44.42 49.37 1 0 13.36 -999 ? C FMT B 194 >LEU^B 83 6.69 40.91 46.99 8.67 41.87 47.18 7.68 41.39 47.08 3 0 10.49 -999 ? O1 FMT B 187 >LEU.B 84 1.22 41.08 44.58 -0.55 41.86 45.60 0.33 41.47 45.09 3 0 13.84 -999 ? O1 FMT B 200 >PRO.B 85 0.71 36.23 44.22 2.27 37.67 43.40 1.49 36.95 43.81 3 0 9.92 -999 ? O1 FMT B 200 >LEU.B 86 3.39 37.36 38.52 3.26 35.20 37.93 3.32 36.28 38.22 3 0 11.56 -999 ? O2 FMT B 196 >GLN.B 87 3.15 42.10 41.50 2.45 42.31 39.50 2.80 42.21 40.50 2 0 10.82 -999 ? C FMT A 196 >PRO.B 88 8.64 42.56 37.81 8.40 41.66 39.85 8.52 42.11 38.83 3 0 13.72 -999 ? O1 FMT A 196 >PHE^B 89 11.32 44.36 44.97 12.58 46.28 46.61 11.95 45.32 45.79 3 0 11.36 -999 ? O1 FMT B 187 >ALA^B 90 14.74 44.80 42.07 15.10 45.64 40.86 14.92 45.22 41.47 2 0 11.98 -999 ? O2 FMT B 199 >PHE^B 91 16.56 43.69 46.58 16.41 40.94 47.26 16.48 42.32 46.92 3 0 7.50 -999 ? O1 FMT B 187 >ARG^B 92 22.07 49.40 45.51 25.08 49.93 45.14 23.57 49.66 45.33 2 0 14.98 -999 ? O2 FMT B 194 >GLY.B 93 22.72 42.65 47.03 22.82 43.48 47.23 22.77 43.06 47.13 1 0 8.43 -999 ? C FMT B 199 >ASP.B 94 24.81 46.69 48.87 26.72 46.90 48.08 25.76 46.80 48.47 2 0 13.58 -999 ? O2 FMT B 194 >SER.B 95 21.18 45.99 51.04 19.97 47.53 49.61 20.57 46.76 50.33 2 0 8.12 -999 ? O2 FMT B 194 >GLN.B 96 19.68 44.72 56.91 19.83 46.17 58.52 19.75 45.44 57.72 2 0 -3.92 -999 ? O2 FMT B 194s >VAL^B 97 16.79 42.88 53.65 16.22 42.67 51.52 16.50 42.77 52.59 3 0 4.88 -999 ? C FMT B 194 >SER^B 98 14.31 40.94 55.68 13.61 42.21 57.59 13.96 41.57 56.63 2 0 -3.05 -999 ? O1 FMT B 194s >CYH^B 99 11.07 39.20 54.83 9.89 37.21 53.29 10.48 38.20 54.06 2 0 7.89 -999 ? C FMT B 187 >ARG^B 100 5.84 41.05 59.45 3.44 42.60 58.25 4.64 41.83 58.85 2 0 9.79 -999 ? O1 FMT B 195 >LEU^B 101 5.78 34.64 55.92 7.29 33.63 54.71 6.54 34.14 55.32 3 0 8.19 -999 ? O1 FMT B 193 >ILE.B 102 1.15 38.24 55.21 1.26 39.43 55.99 1.20 38.84 55.60 3 0 12.81 -999 ? O1 FMT B 200 >THR.B 103 0.03 34.04 54.80 -1.16 34.78 53.17 -0.57 34.41 53.98 2 0 9.16 -999 ? O2 FMT B 200 >GLY.B 104 2.77 31.52 55.28 2.85 32.09 54.67 2.81 31.81 54.98 1 0 7.52 -999 ? O1 FMT B 200 >PRO.B 105 4.89 28.05 54.28 4.74 30.11 53.34 4.82 29.08 53.81 3 0 -4.44 -999 ? O1 FMT B 193s >ILE^B 106 6.63 33.08 49.75 5.53 33.71 49.13 6.08 33.40 49.44 3 0 -5.33 -999 ? O1 FMT B 200s >ARG^B 107 7.53 26.77 45.65 9.42 25.10 43.87 8.47 25.94 44.76 2 0 -6.67 -999 ? C FMT B 192s >ASP^B 108 11.19 34.12 45.54 10.10 35.35 46.88 10.65 34.73 46.21 2 0 5.97 -999 ? O1 FMT B 187 >PHE^B 109 11.98 33.21 38.72 13.53 33.13 36.35 12.75 33.17 37.54 3 0 9.31 -999 ? O2 FMT B 199 >ASN^B 110 16.18 34.09 42.99 15.31 34.37 44.95 15.74 34.23 43.97 2 0 3.49 -999 ? O1 FMT B 187s >LEU^B 111 17.33 37.20 38.17 18.57 37.80 36.52 17.95 37.50 37.35 3 0 7.16 -999 ? O2 FMT B 199 >ILE^B 112 21.58 37.03 42.02 22.54 36.57 43.00 22.06 36.80 42.51 3 0 -3.50 -999 ? C FMT B 199s >TYR^B 113 22.76 40.67 36.90 21.61 43.23 36.67 22.19 41.95 36.78 3 0 10.38 -999 ? O2 FMT B 199 >SER.B 114 27.11 41.06 38.67 29.47 41.44 38.36 28.29 41.25 38.52 2 0 13.04 -999 ? C FMT B 199 >PRO.B 115 25.32 45.05 38.96 26.59 43.90 37.47 25.96 44.47 38.21 3 0 12.92 -999 ? O2 FMT B 199 >GLU.B 116 31.34 45.39 38.71 29.63 45.15 40.03 30.48 45.27 39.37 2 0 14.71 -999 ? C FMT B 199 >ARG.B 117 32.32 38.95 36.50 32.17 39.60 39.55 32.25 39.28 38.03 2 0 13.89 -999 ? C FMT B 199 >TYR^B 118 26.74 38.83 33.00 28.10 36.48 32.38 27.42 37.65 32.69 3 0 14.02 -999 ? O2 FMT B 199 >HIS^B 119 24.94 45.13 29.43 25.75 47.07 29.37 25.35 46.10 29.40 3 0 17.80 -999 ? O1 FMT A 192 >ALA^B 120 20.75 42.10 31.94 20.74 41.88 33.48 20.75 41.99 32.71 2 0 12.59 -999 ? O2 FMT B 199 >ARG^B 121 15.20 43.33 27.75 12.13 43.50 27.55 13.66 43.42 27.65 2 0 13.04 -999 ? O1 FMT A 196 >LEU^B 122 14.26 40.66 34.27 12.96 39.73 35.83 13.61 40.19 35.05 3 0 11.80 -999 ? O2 FMT B 199 >GLN^B 123 8.85 42.08 30.08 8.60 43.04 28.22 8.72 42.56 29.15 2 0 9.47 -999 ? O1 FMT A 196 >TRP^B 124 8.26 39.11 36.08 7.79 35.19 36.48 8.03 37.15 36.28 3 0 13.10 -999 ? O1 FMT A 196 >VAL^B 125 4.94 38.50 29.79 6.55 38.27 28.28 5.74 38.38 29.04 3 0 8.23 -999 ? O1 FMT A 196 >ASP.B 126 0.67 36.97 29.74 -0.68 35.32 30.08 0.00 36.14 29.91 2 0 -3.22 -999 ? O2 FMT B 196s >GLY.B 127 -0.10 35.80 25.56 0.73 35.64 25.71 0.31 35.72 25.63 1 0 3.39 -999 ? O1 FMT B 196s >VAL^B 128 1.70 35.80 22.21 0.90 34.96 20.34 1.30 35.38 21.27 3 0 -4.10 -999 ? C FMT B 198s >GLN^B 129 4.99 37.64 24.66 4.52 39.61 25.11 4.76 38.63 24.88 2 0 6.36 -999 ? O2 FMT B 198 >ARG^B 130 7.93 38.01 15.73 8.56 37.93 12.79 8.24 37.97 14.26 2 0 6.86 -999 ? O2 FMT B 191 >PHE^B 131 12.03 38.69 22.36 12.92 36.41 23.77 12.48 37.55 23.07 3 0 11.28 -999 ? O2 FMT B 191 >PHE^B 132 13.69 40.57 16.07 11.61 40.04 14.20 12.65 40.31 15.13 3 0 7.43 -999 ? O1 FMT A 199 >SER^B 133 17.73 40.02 20.48 18.40 39.85 22.80 18.06 39.93 21.64 2 0 11.79 -999 ? O1 FMT A 199 >THR.B 134 21.50 39.92 20.16 22.15 41.94 19.62 21.82 40.93 19.89 2 0 10.12 -999 ? O1 FMT A 199 >ALA.B 135 21.87 38.79 23.80 20.78 38.76 24.88 21.33 38.78 24.34 2 0 13.92 -999 ? O1 FMT A 199 >GLN.B 136 26.64 36.89 24.55 28.30 37.29 25.89 27.47 37.09 25.22 2 0 16.15 -999 ? O1 FMT A 192 >THR^B 137 22.00 34.08 26.74 22.81 32.99 28.41 22.41 33.54 27.57 2 0 15.92 -999 ? O2 FMT B 199 >VAL^B 138 18.21 34.07 26.67 17.04 34.95 25.03 17.62 34.51 25.85 3 0 14.99 -999 ? O2 FMT B 191 >LEU^B 139 16.67 32.56 30.84 18.52 31.99 31.69 17.59 32.28 31.26 3 0 12.97 -999 ? O2 FMT B 199 >VAL^B 140 12.43 31.65 29.36 11.24 31.70 27.46 11.84 31.67 28.41 3 0 12.58 -999 ? O2 FMT B 197 >PHE^B 141 11.08 30.65 35.28 10.19 29.48 37.69 10.64 30.07 36.49 3 0 11.37 -999 ? O1 FMT B 190 >SER^B 142 7.39 29.21 32.66 5.69 27.58 32.12 6.54 28.40 32.39 2 0 6.60 -999 ? C FMT B 197 >VAL.B 143 4.66 29.82 35.24 5.02 31.89 36.04 4.84 30.86 35.64 3 0 8.59 -999 ? C FMT B 197 >ALA.B 144 1.98 28.06 33.21 1.58 28.90 32.02 1.78 28.48 32.61 2 0 -3.35 -999 ? C FMT B 197s >ASP.B 145 -0.44 23.96 32.11 -1.33 23.63 34.00 -0.89 23.80 33.05 2 0 3.92 -999 ? C FMT B 190s >GLU.B 146 2.07 24.21 26.32 0.89 23.08 24.97 1.48 23.65 25.65 2 0 -6.35 -999 ? O1 FMT B 197s >VAL^B 147 4.62 27.86 27.44 5.61 29.48 28.51 5.12 28.67 27.97 3 0 5.45 -999 ? O2 FMT B 197 >LYS^B 148 5.58 27.35 23.77 0.64 26.69 20.38 3.11 27.02 22.07 2 0 -8.25 -999 ? O2 FMT B 197s >VAL^B 149 8.99 28.59 22.66 10.40 29.29 24.23 9.69 28.94 23.45 3 0 8.89 -999 ? C FMT B 191 >LEU.B 150 12.82 27.79 20.55 14.04 29.56 20.08 13.43 28.67 20.31 3 0 8.20 -999 ? O2 FMT B 191 >GLY.B 151 9.60 24.19 19.35 9.71 24.46 20.09 9.66 24.33 19.72 1 0 8.66 -999 ? C FMT B 191 >GLU^B 152 12.17 23.12 23.26 12.37 21.09 22.70 12.27 22.11 22.98 2 0 8.75 -999 ? C FMT B 189 >LYS^B 153 6.81 23.05 25.57 2.13 20.49 22.17 4.47 21.77 23.87 2 0 -7.50 -999 ? C FMT B 189s >LEU^B 154 8.24 25.57 29.29 10.20 26.07 28.59 9.22 25.82 28.94 3 0 6.95 -999 ? O1 FMT B 189 >GLY.B 155 5.41 23.22 32.09 6.09 23.69 32.12 5.75 23.45 32.10 1 0 3.73 -999 ? O1 FMT B 190 >HIS.B 156 3.00 25.38 36.49 1.20 26.44 36.34 2.10 25.91 36.42 3 0 -4.41 -999 ? O1 FMT B 190s >HIS.B 157 7.85 26.51 38.76 6.45 27.34 40.08 7.15 26.92 39.42 3 0 8.15 -999 ? O1 FMT B 190 >ASP.B 158 9.94 23.69 32.39 9.16 21.83 33.08 9.55 22.76 32.73 2 0 5.47 -999 ? O1 FMT B 189 >CYH^B 159 13.13 26.91 31.88 15.01 28.90 32.58 14.07 27.90 32.23 2 0 13.41 -999 ? O1 FMT B 189 >LEU^B 160 13.57 27.40 27.11 14.09 27.59 24.99 13.83 27.49 26.05 3 0 11.55 -999 ? C FMT B 189 >GLN^B 161 20.34 28.85 28.81 21.61 28.61 30.54 20.98 28.73 29.67 2 0 14.87 -999 ? O2 FMT B 199 >VAL^B 162 19.62 29.68 24.63 18.75 30.46 22.78 19.18 30.07 23.70 3 0 14.34 -999 ? O2 FMT B 191 >ASP^B 163 24.22 28.91 25.63 23.94 28.79 27.70 24.08 28.85 26.67 2 0 17.83 -999 ? O2 FMT B 199 >GLY.B 164 26.26 31.24 22.70 25.49 31.49 22.64 25.88 31.36 22.67 1 0 15.38 -999 ? O1 FMT A 199 >ASN.B 165 22.78 34.10 20.97 21.90 35.21 19.41 22.34 34.66 20.19 2 0 9.28 -999 ? O1 FMT A 199 >ALA.B 166 26.14 35.58 18.16 27.44 34.89 17.76 26.79 35.23 17.96 2 0 11.52 -999 ? O1 FMT A 199 >GLY.B 167 23.57 37.13 15.78 23.27 37.00 16.56 23.42 37.07 16.17 1 0 6.93 -999 ? O1 FMT A 199 >LEU.B 168 19.53 39.61 15.11 18.14 41.22 15.58 18.84 40.41 15.35 3 0 4.95 -999 ? O1 FMT A 199 >LEU^B 169 17.84 35.34 18.84 18.81 33.65 19.53 18.32 34.50 19.18 3 0 8.63 -999 ? O1 FMT A 199 >ASP^B 170 13.72 35.95 14.96 11.73 36.30 14.45 12.73 36.12 14.70 2 0 6.15 -999 ? O2 FMT B 191 >ILE^B 171 12.74 34.28 20.55 13.54 33.65 21.49 13.14 33.96 21.02 3 0 8.49 -999 ? O2 FMT B 191 >SER^B 172 8.30 33.85 19.58 7.52 34.06 17.34 7.91 33.95 18.46 2 0 3.35 -999 ? C FMT B 191s >VAL^B 173 6.83 32.78 22.89 8.11 33.04 24.67 7.47 32.91 23.78 3 0 -8.58 -999 ? C FMT B 191s >THR^B 174 3.24 31.89 23.87 1.71 31.35 22.42 2.48 31.62 23.15 2 0 -4.91 -999 ? O1 FMT B 196s >GLY.B 175 2.11 31.77 27.50 2.60 32.39 27.35 2.35 32.08 27.43 1 0 -3.61 -999 ? O1 FMT B 196s >ARG.B 176 1.43 35.42 32.86 2.42 38.05 34.16 1.93 36.74 33.51 2 0 8.14 -999 ? O1 FMT A 196 >CYH^B 177 6.56 33.35 31.57 7.23 33.51 28.83 6.90 33.43 30.20 2 0 8.82 -999 ? O1 FMT B 196 >CYH^B 178 9.57 35.48 32.47 11.22 36.87 34.28 10.40 36.18 33.38 2 0 12.74 -999 ? O2 FMT B 199 >LEU^B 179 11.56 37.36 28.53 10.17 36.65 27.01 10.87 37.00 27.77 3 0 12.88 -999 ? O1 FMT B 196 >ILE^B 180 16.11 36.42 32.14 16.43 36.35 33.52 16.27 36.38 32.83 3 0 11.55 -999 ? O2 FMT B 199 >GLU^B 181 16.99 38.71 26.71 16.58 39.99 25.05 16.79 39.35 25.88 2 0 14.15 -999 ? O1 FMT A 199 >LEU^B 182 22.41 37.22 30.87 21.66 37.10 32.88 22.03 37.16 31.87 3 0 12.47 -999 ? O2 FMT B 199 >THR^B 183 25.34 39.31 27.96 25.09 40.14 25.98 25.22 39.72 26.97 2 0 15.50 -999 ? O1 FMT A 192 >GLN^B 184 29.89 37.10 29.41 31.65 35.89 29.31 30.77 36.50 29.36 2 0 19.04 -999 ? O2 FMT B 199 >ARG.B 185 28.71 45.06 31.97 28.39 48.14 31.73 28.55 46.60 31.85 2 0 19.89 -999 ? O1 FMT A 192 >GLY.B 186 33.58 40.91 29.65 32.94 40.80 30.28 33.26 40.86 29.97 1 0 18.73 -999 ? O1 FMT A 192