REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 31-JAN-07 2OQM COMPND HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: SHEWANELLA DENITRIFICANS; SOURCE 3 ORGANISM_TAXID: 192073; SOURCE 4 STRAIN: OS217, DSM 15013; SOURCE 5 ATCC: BAA-1090; SOURCE 6 GENE: YP_561575.1, SDEN_0562; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 8 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 11 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 13 8 HET MSE A 35 8 HET MSE A 166 8 HET MSE B 1 8 HET MSE B 13 8 HET MSE B 35 8 HET MSE B 166 8 HET MSE C 1 8 HET MSE C 13 8 HET MSE C 35 8 HET MSE C 166 8 HET MSE D 1 8 HET MSE D 13 8 HET MSE D 35 8 HET MSE D 166 8 HET CL D 174 1 HET EDO A 174 4 HET EDO A 175 4 HET EDO A 176 4 HET EDO A 177 4 HET EDO B 174 4 HET EDO B 175 4 HET EDO B 176 4 HET EDO B 177 4 HET EDO B 178 4 HET EDO B 179 4 HET EDO C 174 4 HET EDO C 175 4 HET EDO D 175 4 HET EDO D 176 4 HET EDO D 177 4 HET EDO D 178 4 HET EDO D 179 4 HET FMT A 178 3 HET FMT A 179 3 HET FMT A 180 3 HET FMT A 181 3 HET FMT A 182 3 HET FMT A 183 3 HET FMT A 184 3 HET FMT A 185 3 HET FMT A 186 3 HET FMT B 180 3 HET FMT B 181 3 HET FMT B 182 3 HET FMT B 183 3 HET FMT B 184 3 HET FMT B 185 3 HET FMT C 176 3 HET FMT C 177 3 HET FMT C 178 3 HET FMT C 179 3 HET FMT C 180 3 HET FMT D 180 3 HET FMT D 181 3 HET FMT D 182 3 HET FMT D 183 3 SITE 1 AC1 3 ARG D 42 ASN D 49 EDO D 179 SITE 1 AC2 4 ALA A 111 THR A 126 TYR A 128 HOH A 320 SITE 1 AC3 5 ILE A 132 GLU A 133 ASP B 4 VAL B 8 SITE 1 AC4 7 LEU A 5 GLN A 9 PHE A 10 ILE A 136 SITE 1 AC5 5 ASN A 18 ASP A 22 ARG A 89 HOH A 199 SITE 1 AC6 3 GLY B 0 ASP B 4 HOH B 270 SITE 1 AC7 7 ILE A 132 ILE A 136 PRO A 137 LEU B 5 SITE 1 AC8 8 HIS A 152 LEU B 43 ALA B 44 HOH B 191 SITE 1 AC9 9 ASN B 153 GLY B 154 HOH B 248 ALA C 44 SITE 1 BC1 7 VAL B 37 ASN B 40 SER B 41 EDO B 179 SITE 1 BC2 6 SER B 41 ARG B 42 HIS B 152 ASN B 153 SITE 1 BC3 9 HIS A 152 ASN A 153 HOH A 198 HIS C 152 SITE 1 BC4 7 LEU C 5 GLN C 9 PHE C 10 ILE C 136 SITE 1 BC5 8 ALA A 44 ALA A 45 ARG B 151 HIS B 152 SITE 1 BC6 6 ILE C 132 ILE C 136 LEU D 5 GLN D 9 SITE 1 BC7 3 GLN D 71 TYR D 98 GLY D 101 SITE 1 BC8 5 SER D 41 ARG D 42 HIS D 152 ASN D 153 SITE 1 BC9 6 VAL A 37 ARG D 42 PHE D 48 CL D 174 SITE 1 CC1 4 ASN A 40 ARG A 42 HOH A 235 VAL D 37 SITE 1 CC2 4 GLN A 71 PHE A 102 ASP A 106 HOH A 248 SITE 1 CC3 2 ASP A 4 HOH A 193 SITE 1 CC4 5 ASP A 36 ASN A 40 HOH A 196 HOH A 332 SITE 1 CC5 4 GLN A 71 THR A 74 ALA A 75 TYR A 98 SITE 1 CC6 2 ASP A 59 HOH A 267 SITE 1 CC7 6 LYS A 12 ASN A 16 GLY A 164 ALA A 165 SITE 1 CC8 2 ALA A 108 ALA A 111 SITE 1 CC9 5 GLN A 47 TYR B 147 ARG B 151 FMT B 185 SITE 1 DC1 4 LYS B 23 PHE B 27 VAL B 155 GLU B 156 SITE 1 DC2 4 LYS B 12 ASN B 16 GLY B 164 ALA B 165 SITE 1 DC3 1 THR B 84 SITE 1 DC4 6 PHE A 48 PHE A 141 HIS A 142 LYS B 159 SITE 1 DC5 2 LYS C 23 ASP C 161 SITE 1 DC6 2 GLU C 133 HOH D 192 SITE 1 DC7 3 GLN C 71 GLY C 101 HOH C 230 SITE 1 DC8 4 LYS C 23 PHE C 27 VAL C 155 GLU C 156 SITE 1 DC9 2 ASP A 4 GLU A 104 SITE 1 EC1 6 LYS B 31 ASP C 46 HOH C 219 ARG D 151 SITE 1 EC2 2 ALA D 111 THR D 126 >HIS~A -7 9.33 -6.96 0.51 8.99 -7.39 -1.52 9.16 -7.17 -0.50 3 0 11.90 -999 ? O2 FMT A 186 >GLU~A -6 8.55 -1.38 5.85 8.64 0.73 6.23 8.59 -0.32 6.04 2 0 4.48 -999 ? O2 FMT A 186 >LEU~A -4 9.11 -9.21 5.36 8.85 -11.01 4.31 8.98 -10.11 4.84 3 0 9.36 -999 ? O1 FMT A 186 >TYR~A -3 13.69 -7.09 5.70 14.43 -8.18 3.26 14.06 -7.63 4.48 3 0 10.67 -999 ? O2 FMT A 186 >PHE~A -2 11.06 -3.29 10.93 12.24 -0.84 10.54 11.65 -2.06 10.73 3 0 4.69 -999 ? O2 FMT A 186 >GLN~A -1 8.03 -10.13 10.47 6.12 -10.75 9.68 7.08 -10.44 10.07 2 0 7.48 -999 ? O1 FMT A 186 >GLY~A 0 12.04 -11.30 11.41 12.11 -10.60 11.84 12.07 -10.95 11.63 1 0 7.71 -999 ? O1 FMT A 181 >MET?A 1 14.79 -9.28 13.13 17.94 -8.12 13.68 16.37 -8.70 13.40 2 0 7.47 -999 ? C2 EDO A 176 >LEU~A 2 11.49 -7.57 16.30 11.61 -5.34 16.59 11.55 -6.46 16.45 3 0 8.12 -999 ? O1 FMT A 186 >TYR~A 3 10.73 -14.46 15.62 10.38 -17.15 16.21 10.56 -15.81 15.91 3 0 6.40 -999 ? O1 FMT A 180 >ASP~A 4 16.18 -13.16 14.87 15.64 -14.49 13.32 15.91 -13.82 14.10 2 0 3.32 -999 ? O1 FMT A 181s >LEU~A 5 16.47 -9.27 18.53 17.76 -7.88 17.55 17.11 -8.58 18.04 3 0 -4.05 -999 ? C1 EDO A 176s >THR~A 6 14.00 -11.68 21.30 12.52 -10.11 20.87 13.26 -10.89 21.08 2 0 6.74 -999 ? O1 EDO A 176 >VAL~A 7 12.27 -15.03 20.95 10.36 -15.87 20.25 11.31 -15.45 20.60 3 0 5.25 -999 ? C FMT A 180 >VAL~A 8 15.20 -16.83 19.41 15.42 -17.44 17.36 15.31 -17.14 18.38 3 0 3.93 -999 ? O2 FMT A 180 >GLN~A 9 20.32 -13.68 21.31 21.92 -15.10 21.15 21.12 -14.39 21.23 2 0 -4.64 -999 ? O2 EDO A 176s >PHE~A 10 15.41 -12.52 24.75 15.48 -9.73 24.72 15.45 -11.13 24.74 3 0 -4.77 -999 ? O1 EDO A 176s >SER~A 11 15.68 -18.50 24.42 13.44 -18.80 23.41 14.56 -18.65 23.92 2 0 3.91 -999 ? C FMT A 180 >LYS~A 12 19.31 -19.33 23.64 24.59 -18.72 20.16 21.95 -19.03 21.90 2 0 -5.15 -999 ? C FMT A 185s >MET?A 13 20.59 -17.16 26.44 23.18 -15.39 25.46 21.89 -16.27 25.95 2 0 6.65 -999 ? O2 EDO A 176 >LEU~A 14 16.57 -18.57 28.94 15.46 -16.81 29.72 16.01 -17.69 29.33 3 0 9.54 -999 ? O1 FMT A 185 >LYS~A 15 19.25 -22.13 27.92 16.49 -24.12 22.63 17.87 -23.13 25.27 2 0 5.65 -999 ? O2 FMT A 180 >ASN~A 16 23.42 -19.68 27.72 23.79 -20.02 25.67 23.61 -19.85 26.70 2 0 -3.60 -999 ? C FMT A 185s >LEU~A 17 20.61 -18.66 32.22 20.47 -17.47 34.02 20.54 -18.06 33.12 3 0 10.37 -999 ? O1 FMT A 185 >ASN~A 18 19.53 -23.96 31.85 18.25 -25.08 33.08 18.89 -24.52 32.47 2 0 -3.45 -999 ? C1 EDO A 177s >ALA~A 19 24.06 -24.49 31.54 24.68 -24.26 30.11 24.37 -24.37 30.83 2 0 6.82 -999 ? O1 FMT A 185 >ILE~A 20 25.40 -20.47 33.82 25.74 -19.08 33.68 25.57 -19.77 33.75 3 0 10.65 -999 ? O2 EDO A 177 >PHE~A 21 21.90 -21.98 37.65 21.49 -19.53 38.90 21.69 -20.75 38.27 3 0 9.68 -999 ? O2 EDO A 177 >ASP~A 22 24.97 -27.64 34.45 23.08 -28.00 33.56 24.02 -27.82 34.00 2 0 -3.17 -999 ? O2 EDO A 177s >LYS~A 23 28.42 -25.65 36.58 32.39 -24.83 32.00 30.40 -25.24 34.29 2 0 12.10 -999 ? O2 FMT A 185 >ALA~A 24 27.15 -24.13 39.87 26.07 -23.08 40.04 26.61 -23.60 39.95 2 0 10.76 -999 ? O2 EDO A 177 >GLU~A 25 23.44 -27.90 40.17 22.01 -29.35 39.62 22.73 -28.63 39.89 2 0 6.67 -999 ? O2 EDO A 177 >ALA~A 26 29.17 -29.18 39.97 29.86 -29.23 38.60 29.51 -29.20 39.28 2 0 11.17 -999 ? O2 EDO A 177 >PHE~A 27 31.47 -24.23 42.89 32.55 -22.60 44.82 32.01 -23.41 43.85 3 0 8.77 -999 ? O1 EDO C 174 >ALA~A 28 28.69 -26.99 45.03 27.21 -26.75 44.95 27.95 -26.87 44.99 2 0 9.80 -999 ? O2 EDO D 179 >GLU~A 29 29.00 -33.13 44.05 28.21 -33.92 45.83 28.60 -33.52 44.94 2 0 13.53 -999 ? O2 EDO D 179 >LEU~A 30 33.55 -30.05 43.26 35.52 -30.49 42.55 34.54 -30.27 42.91 3 0 12.59 -999 ? O1 FMT C 180 >LYS~A 31 33.48 -27.89 47.11 38.35 -26.56 45.48 35.91 -27.23 46.29 2 0 6.76 -999 ? O1 FMT C 180 >LYS.A 32 30.73 -29.17 49.42 31.41 -33.98 47.57 31.07 -31.58 48.50 2 0 13.12 -999 ? O2 EDO D 179 >VAL.A 33 29.14 -25.70 49.28 29.99 -23.87 48.34 29.56 -24.78 48.81 3 0 5.80 -999 ? O2 EDO D 179 >ASP~A 34 24.97 -24.96 51.38 22.94 -24.86 51.57 23.96 -24.91 51.48 2 0 5.55 -999 ? O1 FMT A 182 >MET?A 35 23.50 -24.30 46.90 23.14 -23.68 43.53 23.32 -23.99 45.21 2 0 10.10 -999 ? O1 FMT A 182 >ASP~A 36 20.68 -22.40 50.40 18.93 -23.53 50.12 19.81 -22.97 50.26 2 0 -5.46 -999 ? O1 FMT A 182s >VAL~A 37 24.46 -19.96 49.89 26.28 -20.24 51.18 25.37 -20.10 50.54 3 0 -4.17 -999 ? C FMT A 182s >LEU~A 38 25.42 -20.43 45.08 27.44 -21.22 44.76 26.43 -20.82 44.92 3 0 8.76 -999 ? C2 EDO C 174 >LEU~A 39 20.18 -19.60 45.69 19.47 -21.12 44.26 19.83 -20.36 44.97 3 0 7.93 -999 ? O1 FMT A 182 >ASN~A 40 20.92 -16.27 49.60 19.00 -17.15 49.70 19.96 -16.71 49.65 2 0 4.46 -999 ? O2 FMT A 182s >SER.A 41 24.60 -14.37 47.22 26.21 -16.10 47.73 25.41 -15.24 47.47 2 0 5.19 -999 ? O2 FMT A 178 >ARG.A 42 23.25 -9.03 48.46 20.35 -9.87 48.86 21.80 -9.45 48.66 2 0 -4.59 -999 ? O2 FMT A 178s >LEU.A 43 27.72 -8.06 42.94 28.55 -9.38 41.50 28.13 -8.72 42.22 3 0 8.23 -999 ? C2 EDO D 175 >ALA.A 44 26.51 -5.62 46.72 26.43 -4.30 45.94 26.47 -4.96 46.33 2 0 -3.83 -999 ? O2 EDO D 175s >ALA.A 45 24.44 -5.39 49.84 24.89 -4.70 51.18 24.67 -5.04 50.51 2 0 -3.62 -999 ? O2 EDO D 175s >ASP.A 46 21.67 -1.76 48.31 23.10 -0.79 47.14 22.39 -1.28 47.73 2 0 6.08 -999 ? O2 EDO D 175 >GLN.A 47 22.58 -5.75 42.56 24.18 -5.65 41.16 23.38 -5.70 41.86 2 0 -3.96 -999 ? O2 FMT B 180s >PHE.A 48 17.20 -7.33 42.98 14.99 -5.69 42.97 16.09 -6.51 42.98 3 0 -4.88 -999 ? O2 FMT B 185s >ASN~A 49 20.36 -12.41 46.16 18.41 -13.27 46.33 19.39 -12.84 46.24 2 0 6.97 -999 ? O2 FMT A 178 >LEU~A 50 22.12 -15.72 42.60 23.02 -16.89 41.03 22.57 -16.31 41.82 3 0 9.59 -999 ? O2 FMT A 178 >ILE~A 51 16.82 -16.21 43.98 16.16 -16.98 44.93 16.49 -16.59 44.46 3 0 10.14 -999 ? O1 FMT A 182 >ARG~A 52 14.14 -11.15 43.81 12.55 -9.40 41.76 13.34 -10.28 42.79 2 0 7.57 -999 ? O2 FMT B 185 >GLN~A 53 21.00 -11.17 39.74 20.70 -9.12 39.26 20.85 -10.15 39.50 2 0 5.59 -999 ? O1 FMT B 185 >VAL~A 54 17.30 -15.17 37.36 17.86 -17.28 37.54 17.58 -16.23 37.45 3 0 11.56 -999 ? O2 FMT A 184 >GLN~A 55 13.05 -15.05 40.32 12.40 -14.60 42.29 12.72 -14.82 41.31 2 0 10.82 -999 ? O2 FMT A 184 >ILE~A 56 15.13 -9.52 36.98 15.25 -8.34 37.67 15.19 -8.93 37.33 3 0 5.23 -999 ? O2 FMT A 184 >ALA~A 57 16.12 -12.23 33.42 17.39 -13.11 33.38 16.76 -12.67 33.40 2 0 8.81 -999 ? O2 FMT A 184 >CYH~A 58 13.19 -14.53 32.83 13.78 -17.08 33.97 13.49 -15.81 33.40 2 0 10.39 -999 ? O2 FMT A 184 >ASP~A 59 10.39 -10.91 34.47 9.16 -11.90 35.85 9.77 -11.40 35.16 2 0 -5.05 -999 ? C FMT A 184s >THR~A 60 12.63 -9.48 30.88 14.46 -8.39 31.03 13.55 -8.93 30.96 2 0 5.11 -999 ? O2 FMT A 184 >ALA~A 61 12.37 -12.10 28.11 13.03 -13.46 28.13 12.70 -12.78 28.12 2 0 8.68 -999 ? O1 FMT A 184 >LYS~A 62 8.76 -13.07 28.85 5.67 -13.64 33.81 7.22 -13.36 31.33 2 0 7.73 -999 ? C FMT A 184 >VAL~A 63 7.29 -9.57 29.36 6.75 -8.45 31.15 7.02 -9.01 30.26 3 0 4.36 -999 ? O1 FMT A 184 >GLY~A 64 9.52 -8.07 26.66 8.89 -8.67 26.62 9.20 -8.37 26.64 1 0 6.32 -999 ? O1 FMT A 184 >VAL~A 65 8.06 -10.47 24.07 8.68 -12.42 23.21 8.37 -11.45 23.64 3 0 8.08 -999 ? O2 FMT A 183 >ALA~A 66 4.50 -10.09 25.44 4.10 -10.31 26.90 4.30 -10.20 26.17 2 0 4.44 -999 ? O2 FMT A 183 >ARG~A 67 6.18 -4.08 27.96 4.51 -3.22 30.39 5.35 -3.65 29.18 2 0 6.94 -999 ? O1 FMT A 184 >LEU~A 68 7.61 -6.93 21.22 9.54 -6.01 21.27 8.57 -6.47 21.24 3 0 10.81 -999 ? C1 EDO A 174 >THR~A 69 3.54 -8.61 20.39 4.20 -10.60 20.95 3.87 -9.60 20.67 2 0 6.43 -999 ? C FMT A 179 >GLY.A 70 0.71 -6.76 22.15 0.97 -7.51 22.27 0.84 -7.13 22.21 1 0 7.82 -999 ? O2 FMT A 183 >GLN~A 71 0.17 -11.29 22.23 0.60 -13.21 21.46 0.39 -12.25 21.84 2 0 3.06 -999 ? C FMT A 179s >LEU~A 72 1.17 -7.19 28.22 2.52 -6.77 29.93 1.84 -6.98 29.07 3 0 7.07 -999 ? O2 FMT A 183 >ALA~A 75 1.24 -13.49 29.52 2.24 -12.33 29.75 1.74 -12.91 29.64 2 0 -3.86 -999 ? O2 FMT A 183s >PRO.A 76 3.36 -17.15 30.67 1.77 -15.80 31.61 2.57 -16.47 31.14 3 0 5.92 -999 ? C FMT A 183 >LYS.A 77 2.09 -14.72 35.80 3.17 -10.19 38.53 2.63 -12.45 37.16 2 0 8.71 -999 ? C FMT A 184 >HIS.A 78 6.28 -16.67 36.53 6.47 -17.74 34.73 6.38 -17.21 35.63 3 0 10.71 -999 ? C FMT A 184 >ASP.A 79 3.74 -15.31 43.08 4.48 -17.20 43.72 4.11 -16.26 43.40 2 0 14.95 -999 ? C FMT A 184 >ASP.A 80 8.91 -13.38 42.51 9.31 -12.59 40.57 9.11 -12.98 41.54 2 0 8.30 -999 ? O2 FMT A 184 >SER.A 81 8.22 -17.36 45.28 6.73 -19.05 44.37 7.48 -18.21 44.82 2 0 16.02 -999 ? C FMT A 184 >GLU.A 82 10.97 -19.88 41.60 9.92 -18.30 40.66 10.45 -19.09 41.13 2 0 12.80 -999 ? O2 FMT A 184 >THR.A 83 13.81 -20.38 46.73 12.49 -20.61 48.46 13.15 -20.49 47.60 2 0 10.17 -999 ? O1 FMT A 182 >THR~A 84 15.49 -23.43 45.23 14.06 -24.89 45.83 14.77 -24.16 45.53 2 0 11.54 -999 ? O1 FMT A 182 >LEU~A 85 18.83 -25.05 42.06 20.17 -24.78 40.31 19.50 -24.91 41.18 3 0 8.75 -999 ? C1 EDO A 177 >ALA~A 86 14.68 -26.72 41.06 14.05 -27.87 41.89 14.37 -27.30 41.47 2 0 9.22 -999 ? C1 EDO A 177 >GLU~A 87 11.11 -24.18 43.44 10.72 -23.23 45.28 10.91 -23.71 44.36 2 0 13.72 -999 ? O1 FMT A 182 >LEU~A 88 15.73 -21.11 39.58 16.01 -19.28 40.73 15.87 -20.19 40.15 3 0 10.81 -999 ? C1 EDO A 177 >ARG~A 89 17.83 -26.08 36.29 20.81 -26.66 36.08 19.32 -26.37 36.19 2 0 -3.66 -999 ? O2 EDO A 177s >GLN~A 90 8.67 -24.97 36.99 8.28 -26.41 35.46 8.48 -25.69 36.22 2 0 8.78 -999 ? O1 EDO A 177 >ARG~A 91 9.85 -17.86 36.59 9.66 -15.23 38.23 9.76 -16.54 37.41 2 0 9.01 -999 ? C FMT A 184 >ILE~A 92 14.82 -21.34 33.02 16.26 -21.09 32.87 15.54 -21.22 32.95 3 0 6.93 -999 ? O1 EDO A 177 >ALA~A 93 11.53 -23.88 31.43 11.31 -25.23 32.13 11.42 -24.55 31.78 2 0 5.90 -999 ? O1 EDO A 177 >SER~A 94 8.16 -22.10 31.53 7.09 -22.80 33.60 7.63 -22.45 32.57 2 0 10.78 -999 ? O1 EDO A 177 >VAL~A 95 9.52 -18.97 29.88 10.41 -17.12 30.52 9.97 -18.05 30.20 3 0 10.85 -999 ? O2 FMT A 183 >LEU~A 96 12.23 -22.24 27.41 14.42 -21.95 27.38 13.33 -22.10 27.40 3 0 7.66 -999 ? C FMT A 180 >THR~A 97 7.83 -22.90 26.56 6.81 -24.59 27.51 7.32 -23.75 27.04 2 0 9.89 -999 ? O1 FMT A 180 >TYR~A 98 5.38 -17.20 27.12 4.09 -14.80 26.58 4.73 -16.00 26.85 3 0 -4.57 -999 ? C FMT A 183s >LEU~A 99 10.04 -17.91 24.16 10.81 -16.01 24.96 10.43 -16.96 24.56 3 0 6.24 -999 ? C FMT A 180 >GLU~A 100 9.48 -23.51 22.14 9.52 -25.25 23.38 9.50 -24.38 22.76 2 0 6.10 -999 ? O1 FMT A 180 >GLY~A 101 4.58 -20.42 21.11 5.18 -19.95 20.87 4.88 -20.19 20.99 1 0 4.44 -999 ? O1 FMT A 179 >PHE~A 102 5.52 -15.58 20.82 4.16 -14.48 23.01 4.84 -15.03 21.91 3 0 -3.58 -999 ? O1 FMT A 179s >SER~A 103 6.24 -16.90 15.31 4.09 -16.67 14.25 5.17 -16.79 14.78 2 0 6.48 -999 ? O2 FMT A 179 >GLU~A 104 9.61 -14.78 11.53 9.63 -16.86 11.18 9.62 -15.82 11.36 2 0 -8.03 -999 ? O1 FMT A 181s >ALA~A 105 4.05 -13.13 12.23 3.00 -14.06 11.65 3.52 -13.60 11.94 2 0 8.84 -999 ? O2 FMT A 179 >ASP~A 106 3.64 -13.15 17.10 2.44 -14.91 17.10 3.04 -14.03 17.10 2 0 -3.48 -999 ? O2 FMT A 179s >PHE~A 107 7.83 -10.26 16.78 8.65 -11.34 19.24 8.24 -10.80 18.01 3 0 9.25 -999 ? O2 FMT A 179 >ALA~A 108 4.19 -7.89 12.34 2.84 -8.32 11.75 3.51 -8.10 12.04 2 0 -6.24 -999 ? O1 FMT A 186s >ASN.A 109 2.17 -4.21 14.31 0.94 -4.57 12.63 1.55 -4.39 13.47 2 0 5.99 -999 ? O1 FMT A 186 >ALA.A 110 6.19 -4.89 16.87 7.06 -6.10 17.10 6.63 -5.49 16.99 2 0 6.84 -999 ? O1 FMT A 186 >ALA.A 111 8.49 -2.23 15.40 9.03 -2.13 13.95 8.76 -2.18 14.68 2 0 3.67 -999 ? C FMT A 186s >THR.A 112 5.88 0.48 15.73 5.13 0.55 13.71 5.50 0.52 14.72 2 0 4.05 -999 ? C FMT A 186 >ILE.A 113 3.66 -2.11 19.31 3.52 -3.12 20.29 3.59 -2.62 19.80 3 0 9.33 -999 ? C FMT A 186 >GLN^A 114 2.84 4.03 20.38 1.63 5.83 20.53 2.23 4.93 20.46 2 0 10.57 -999 ? C1 EDO A 174 >ILE^A 115 6.49 -0.24 24.76 6.20 -1.68 24.92 6.35 -0.96 24.84 3 0 10.59 -999 ? O1 FMT A 184 >SER.A 116 4.50 2.55 27.94 3.53 4.59 28.83 4.01 3.57 28.38 2 0 13.74 -999 ? O1 FMT A 184 >GLN.A 117 7.40 -0.36 30.76 9.31 -1.19 31.31 8.35 -0.78 31.03 2 0 5.97 -999 ? O1 FMT A 184 >PRO.A 118 3.15 -0.41 34.81 3.69 1.61 33.93 3.42 0.60 34.37 3 0 10.01 -999 ? O1 FMT A 184 >ARG.A 119 7.86 2.17 38.38 6.13 0.21 40.05 7.00 1.19 39.22 2 0 10.34 -999 ? O2 FMT A 184 >TRP.A 120 8.70 4.28 32.31 9.29 2.41 28.91 9.00 3.35 30.61 3 0 10.55 -999 ? O1 FMT A 184 >GLN.A 121 4.61 9.87 35.09 6.63 9.10 35.46 5.62 9.49 35.28 2 0 16.55 -999 ? O1 FMT A 184 >GLY.A 122 2.11 7.81 29.60 2.92 7.87 29.69 2.51 7.84 29.65 1 0 16.96 -999 ? O1 FMT A 184 >LYS.A 123 5.33 8.32 27.72 7.72 10.29 31.62 6.53 9.31 29.67 2 0 15.28 -999 ? O2 FMT B 183 >TYR.A 124 5.06 6.03 22.96 5.11 7.46 20.57 5.08 6.75 21.76 3 0 9.19 -999 ? C1 EDO A 174 >LEU^A 125 10.08 3.15 23.82 11.66 3.88 25.11 10.87 3.52 24.47 3 0 7.99 -999 ? O1 EDO A 175 >THR^A 126 8.31 2.22 19.92 9.35 3.18 18.30 8.83 2.70 19.11 2 0 -3.04 -999 ? C1 EDO A 174s >GLY~A 127 8.72 -1.54 20.09 9.22 -0.99 19.72 8.97 -1.26 19.90 1 0 6.33 -999 ? C1 EDO A 174 >TYR~A 128 13.19 -0.53 16.00 15.55 -0.55 14.58 14.37 -0.54 15.29 3 0 -4.23 -999 ? O2 EDO A 174s >GLU~A 129 12.96 3.61 19.60 11.77 5.36 19.84 12.37 4.49 19.72 2 0 4.39 -999 ? O1 EDO A 174 >PHE~A 130 10.52 -1.99 24.91 10.17 -3.60 27.13 10.35 -2.79 26.02 3 0 8.01 -999 ? O1 FMT A 184 >ALA~A 131 13.90 -3.91 22.12 13.66 -4.57 20.73 13.78 -4.24 21.42 2 0 7.43 -999 ? C1 EDO B 175 >ILE~A 132 17.38 -1.33 20.12 18.10 -1.10 18.78 17.74 -1.21 19.45 3 0 3.87 -999 ? O1 EDO A 175s >GLU~A 133 17.54 2.23 22.60 17.34 4.32 22.33 17.44 3.27 22.47 2 0 -3.69 -999 ? O1 EDO A 175s >HIS~A 134 13.71 -0.79 28.64 13.05 -0.80 30.63 13.38 -0.79 29.64 3 0 7.79 -999 ? O1 FMT A 184 >ALA~A 135 14.75 -5.16 26.78 13.62 -5.79 25.90 14.18 -5.48 26.34 2 0 8.01 -999 ? O1 FMT A 184 >ILE~A 136 18.50 -6.15 23.72 18.79 -6.62 22.40 18.65 -6.39 23.06 3 0 3.63 -999 ? O1 EDO B 175s >PRO~A 137 19.97 -2.50 26.23 19.88 -4.61 27.02 19.93 -3.55 26.62 3 0 -4.19 -999 ? O1 EDO B 175s >ASN~A 138 16.91 -5.22 30.80 16.61 -3.34 31.81 16.76 -4.28 31.31 2 0 6.78 -999 ? C FMT B 185 >LEU~A 139 17.86 -9.85 28.25 18.09 -12.00 28.32 17.98 -10.92 28.29 3 0 6.58 -999 ? O1 EDO A 176 >TYR~A 140 22.72 -9.57 26.79 22.13 -11.15 24.54 22.42 -10.36 25.67 3 0 -4.52 -999 ? O2 EDO A 176s >PHE~A 141 22.18 -5.36 34.11 22.83 -4.41 36.69 22.51 -4.89 35.40 3 0 -4.67 -999 ? O1 FMT B 185s >HIS~A 142 18.77 -8.38 35.30 18.18 -6.57 36.18 18.47 -7.47 35.74 3 0 -4.64 -999 ? O1 FMT B 185s >ILE~A 143 22.06 -13.39 31.59 21.66 -14.56 30.69 21.86 -13.97 31.14 3 0 10.31 -999 ? O1 EDO A 176 >THR~A 144 25.75 -11.31 33.29 27.05 -10.18 31.93 26.40 -10.75 32.61 2 0 11.93 -999 ? O2 EDO A 176 >THR~A 145 25.15 -10.31 36.91 24.28 -8.56 37.84 24.72 -9.43 37.38 2 0 6.90 -999 ? O2 FMT B 180 >ALA~A 146 23.94 -13.87 37.68 22.81 -14.62 36.97 23.38 -14.25 37.32 2 0 11.52 -999 ? O1 FMT B 185 >TYR~A 147 28.79 -15.26 34.08 31.25 -15.99 33.01 30.02 -15.63 33.54 3 0 12.50 -999 ? O2 EDO B 176 >GLY~A 148 29.22 -12.67 38.06 28.69 -13.21 38.34 28.96 -12.94 38.20 1 0 9.64 -999 ? O2 EDO B 176 >ILE~A 149 26.21 -13.78 41.79 25.11 -13.36 42.59 25.66 -13.57 42.19 3 0 8.47 -999 ? O2 FMT A 178 >LEU~A 150 28.00 -18.25 39.52 26.14 -19.27 39.76 27.07 -18.76 39.64 3 0 10.30 -999 ? C2 EDO C 174 >ARG~A 151 33.79 -16.61 36.43 36.84 -16.35 36.09 35.31 -16.48 36.26 2 0 8.36 -999 ? O2 EDO B 176 >HIS~A 152 32.22 -12.49 44.02 32.85 -11.41 45.71 32.54 -11.95 44.87 3 0 4.13 -999 ? C2 EDO C 174s >ASN~A 153 30.42 -17.81 44.81 29.38 -16.58 46.18 29.90 -17.20 45.50 2 0 -3.69 -999 ? C2 EDO C 174s >GLY~A 154 34.33 -19.60 42.74 33.63 -19.58 42.37 33.98 -19.59 42.56 1 0 5.75 -999 ? O2 EDO B 176 >VAL.A 155 32.22 -21.30 40.07 30.11 -21.70 39.86 31.17 -21.50 39.97 3 0 9.77 -999 ? O2 EDO B 176 >GLU.A 156 36.47 -23.01 38.14 38.08 -24.45 38.07 37.28 -23.73 38.10 2 0 11.34 -999 ? O1 FMT C 180 >VAL.A 157 31.98 -20.65 34.43 30.13 -19.80 35.38 31.05 -20.22 34.90 3 0 12.20 -999 ? O2 EDO B 176 >GLY~A 158 33.56 -19.09 31.37 32.72 -19.17 31.31 33.14 -19.13 31.34 1 0 13.10 -999 ? O2 FMT A 185 >LYS~A 159 32.57 -16.94 28.43 33.39 -12.51 26.45 32.98 -14.72 27.44 2 0 12.83 -999 ? O2 EDO A 176 >ASP~A 161 29.35 -21.14 30.44 30.72 -22.72 30.73 30.04 -21.93 30.59 2 0 9.95 -999 ? O2 FMT A 185 >TYR~A 162 27.57 -14.85 28.73 26.51 -12.38 28.13 27.04 -13.61 28.43 3 0 9.44 -999 ? O2 EDO A 176 >LEU~A 163 28.82 -17.03 23.98 29.67 -15.03 23.68 29.25 -16.03 23.83 3 0 8.87 -999 ? O2 FMT A 185 >GLY~A 164 26.73 -20.92 24.05 27.30 -20.46 23.66 27.01 -20.69 23.85 1 0 -3.58 -999 ? O2 FMT A 185s >ALA.A 165 27.37 -22.73 20.79 26.85 -24.11 20.41 27.11 -23.42 20.60 2 0 -4.10 -999 ? O2 FMT A 185s >MET?A 166 27.71 -20.70 17.59 28.25 -17.55 18.58 27.98 -19.13 18.08 2 0 8.49 -999 ? O2 FMT A 185 >PRO.A 167 25.15 -19.60 14.26 26.35 -21.39 14.88 25.75 -20.49 14.57 3 0 7.66 -999 ? O2 FMT A 181 >TYR.A 168 31.40 -21.71 14.32 32.44 -20.16 16.38 31.92 -20.93 15.35 3 0 11.40 -999 ? O2 FMT A 185 >LYS.A 169 29.64 -23.08 8.92 25.90 -20.10 9.92 27.77 -21.59 9.42 2 0 7.94 -999 ? O2 FMT A 181 >ALA.A 170 32.45 -24.78 7.06 32.48 -26.24 6.68 32.47 -25.51 6.87 2 0 17.40 -999 ? C FMT A 181 >PRO.A 171 35.98 -23.07 5.28 33.77 -23.01 4.84 34.88 -23.04 5.06 3 0 18.46 -999 ? O2 FMT A 181 >LEU.B -4 17.32 0.01 2.70 16.81 -0.21 0.61 17.07 -0.10 1.66 3 0 8.83 -999 ? O2 EDO B 174 >TYR.B -3 16.88 -4.89 1.92 16.00 -4.54 -0.73 16.44 -4.71 0.59 3 0 11.49 -999 ? C2 EDO B 174 >PHE~B -2 18.32 -7.52 7.87 16.45 -9.59 8.11 17.39 -8.55 7.99 3 0 8.87 -999 ? O1 FMT A 181 >GLN~B -1 22.15 -0.58 4.98 21.61 0.17 3.06 21.88 -0.21 4.02 2 0 8.73 -999 ? O2 EDO B 174 >GLY~B 0 19.63 0.29 9.05 19.72 -0.52 9.22 19.68 -0.11 9.14 1 0 -3.31 -999 ? O2 EDO B 174s >MET?B 1 18.79 -2.22 11.72 15.33 -4.57 11.07 17.06 -3.40 11.39 2 0 5.64 -999 ? C2 EDO B 174 >LEU~B 2 23.09 -4.50 10.85 22.82 -6.77 10.77 22.95 -5.63 10.81 3 0 9.60 -999 ? O2 EDO B 174 >TYR~B 3 23.95 2.40 11.22 24.80 4.96 11.84 24.38 3.68 11.53 3 0 5.94 -999 ? C FMT B 181 >ASP~B 4 19.74 0.82 14.80 18.88 2.28 13.58 19.31 1.55 14.19 2 0 3.55 -999 ? O1 EDO B 174s >LEU~B 5 21.88 -3.70 16.27 20.13 -4.95 16.46 21.01 -4.33 16.37 3 0 -4.11 -999 ? C2 EDO B 175s >THR~B 6 25.86 -1.75 16.61 26.28 -3.07 14.90 26.07 -2.41 15.75 2 0 6.59 -999 ? O2 EDO B 175 >VAL~B 7 27.05 1.75 15.70 27.76 2.85 13.96 27.40 2.30 14.83 3 0 5.19 -999 ? C FMT B 181 >VAL~B 8 24.27 3.57 17.42 22.52 4.57 16.57 23.39 4.07 17.00 3 0 -3.87 -999 ? O1 FMT B 181s >GLN~B 9 22.27 -0.29 21.93 21.25 0.95 23.29 21.76 0.33 22.61 2 0 -4.57 -999 ? O1 EDO B 175s >PHE~B 10 27.82 -1.65 20.00 27.46 -4.34 19.39 27.64 -3.00 19.70 3 0 -4.48 -999 ? O2 EDO B 175s >SER~B 11 27.92 4.18 21.03 28.67 4.84 18.80 28.30 4.51 19.91 2 0 4.25 -999 ? O2 FMT B 181 >LYS~B 12 25.17 4.87 23.53 19.24 4.39 25.52 22.21 4.63 24.53 2 0 -5.15 -999 ? C FMT B 183s >MET?B 13 26.45 2.13 25.84 23.82 0.36 26.97 25.13 1.25 26.40 2 0 6.62 -999 ? O1 EDO B 175 >LEU~B 14 30.97 3.31 24.49 32.13 1.52 23.92 31.55 2.42 24.21 3 0 9.49 -999 ? O1 FMT B 183 >LYS~B 15 28.87 6.85 26.47 26.90 10.21 21.43 27.89 8.53 23.95 2 0 5.75 -999 ? O1 FMT B 181 >ASN~B 16 25.90 4.24 29.30 24.08 4.85 28.41 24.99 4.55 28.86 2 0 -3.33 -999 ? C FMT B 183s >LEU~B 17 31.02 2.56 29.60 32.41 0.99 30.30 31.71 1.77 29.95 3 0 10.43 -999 ? O1 FMT B 183 >ASN~B 18 32.10 7.85 29.18 34.07 8.27 28.49 33.08 8.06 28.84 2 0 10.19 -999 ? O1 FMT B 183 >ALA~B 19 29.30 8.43 32.55 27.88 8.60 32.16 28.59 8.52 32.35 2 0 6.98 -999 ? O1 FMT B 183 >ILE~B 20 29.50 4.03 34.60 29.03 2.70 34.62 29.27 3.37 34.61 3 0 9.54 -999 ? C FMT B 182 >PHE~B 21 34.90 4.96 34.44 35.84 2.32 34.33 35.37 3.64 34.39 3 0 11.37 -999 ? C FMT B 182 >ASP~B 22 31.08 10.93 35.80 31.52 11.56 33.82 31.30 11.25 34.81 2 0 10.31 -999 ? O2 FMT B 182 >LYS~B 23 30.42 8.34 39.38 24.23 8.19 39.24 27.32 8.26 39.31 2 0 -5.90 -999 ? O2 FMT B 182s >ALA~B 24 33.50 6.27 40.14 34.24 5.29 39.17 33.87 5.78 39.66 2 0 6.72 -999 ? C FMT B 182 >GLU~B 25 36.58 10.14 38.15 37.17 11.68 36.84 36.87 10.91 37.50 2 0 9.35 -999 ? O2 FMT B 184 >ALA~B 26 32.88 11.05 42.72 31.38 11.18 42.50 32.13 11.11 42.61 2 0 4.05 -999 ? O2 FMT B 182 >PHE~B 27 33.19 5.49 45.31 33.77 3.43 47.10 33.48 4.46 46.20 3 0 -5.05 -999 ? O1 FMT B 182s >ALA~B 28 36.96 8.06 44.85 37.82 8.00 43.59 37.39 8.03 44.22 2 0 8.52 -999 ? C FMT B 182 >GLU~B 29 36.83 14.23 45.93 36.15 15.90 44.77 36.49 15.07 45.35 2 0 10.82 -999 ? O2 FMT B 182 >LYS~B 31 35.51 8.01 50.10 31.64 4.61 52.92 33.57 6.31 51.51 2 0 -3.08 -999 ? O2 FMT D 182s >VAL.B 33 39.82 5.87 47.53 38.55 4.09 47.39 39.18 4.98 47.46 3 0 8.06 -999 ? O2 EDO B 177 >ASP~B 34 43.91 5.38 45.19 45.23 5.74 43.64 44.57 5.56 44.42 2 0 6.82 -999 ? O2 FMT B 184 >MET?B 35 41.11 5.41 41.40 38.63 5.38 39.04 39.87 5.39 40.22 2 0 8.95 -999 ? C FMT B 184 >ASP~B 36 45.38 3.16 40.97 46.65 1.64 40.31 46.01 2.40 40.64 2 0 6.67 -999 ? O2 EDO B 178 >VAL~B 37 42.41 0.64 43.34 42.26 0.64 45.50 42.34 0.64 44.42 3 0 -4.08 -999 ? O2 EDO B 178s >LEU~B 38 38.17 1.74 41.26 36.71 2.42 42.78 37.44 2.08 42.02 3 0 7.95 -999 ? C1 EDO B 178 >LEU~B 39 41.71 1.11 37.41 41.09 2.87 36.30 41.40 1.99 36.85 3 0 8.60 -999 ? C2 EDO B 178 >ASN~B 40 43.99 -2.81 39.95 45.40 -1.92 38.57 44.69 -2.37 39.26 2 0 -5.45 -999 ? C2 EDO B 178s >SER.B 41 39.57 -4.43 41.02 39.00 -2.85 42.79 39.29 -3.64 41.90 2 0 3.39 -999 ? C1 EDO B 178s >ARG.B 42 40.96 -9.94 40.06 43.09 -9.01 38.01 42.03 -9.47 39.04 2 0 -6.87 -999 ? O2 EDO B 179s >LEU.B 43 33.75 -10.13 39.84 32.03 -8.72 39.69 32.89 -9.42 39.76 3 0 -6.40 -999 ? O1 EDO B 179s >ALA.B 44 37.31 -13.16 40.92 36.69 -14.31 40.06 37.00 -13.73 40.49 2 0 -4.17 -999 ? O2 EDO B 176s >ALA.B 45 41.11 -13.70 41.18 41.84 -14.70 42.12 41.48 -14.20 41.65 2 0 5.27 -999 ? C1 EDO B 176 >ASP.B 46 41.13 -16.84 37.68 39.26 -17.72 37.89 40.19 -17.28 37.79 2 0 7.67 -999 ? O2 EDO B 176 >GLN.B 47 36.46 -12.10 35.24 34.40 -11.86 35.69 35.43 -11.98 35.46 2 0 8.68 -999 ? O1 EDO B 176 >PHE.B 48 40.45 -10.29 31.64 41.75 -11.77 29.70 41.10 -11.03 30.67 3 0 13.46 -999 ? O1 EDO B 176 >ASN~B 49 41.25 -6.01 36.78 42.72 -5.09 35.49 41.99 -5.55 36.13 2 0 7.91 -999 ? C2 EDO B 178 >LEU~B 50 37.72 -2.25 36.49 36.14 -0.79 36.34 36.93 -1.52 36.42 3 0 8.61 -999 ? O1 EDO B 179 >ILE~B 51 42.20 -1.81 33.31 43.48 -1.13 33.41 42.84 -1.47 33.36 3 0 10.09 -999 ? C2 EDO B 178 >ARG~B 52 43.36 -6.47 30.51 42.54 -7.54 27.73 42.95 -7.00 29.12 2 0 15.99 -999 ? O2 EDO B 179 >GLN~B 53 35.84 -6.20 33.07 35.59 -8.12 32.19 35.71 -7.16 32.63 2 0 11.77 -999 ? O1 EDO B 179 >VAL~B 54 36.68 -1.58 29.55 36.61 0.46 30.46 36.64 -0.56 30.00 3 0 14.79 -999 ? O1 EDO B 179 >GLN~B 55 41.67 -1.86 27.85 43.44 -2.57 28.74 42.56 -2.22 28.30 2 0 14.53 -999 ? C2 EDO B 178 >ILE~B 56 37.26 -6.85 26.65 37.51 -8.21 26.98 37.39 -7.53 26.81 3 0 15.82 -999 ? O2 EDO B 175 >ALA~B 57 34.07 -3.66 25.65 33.36 -2.92 26.80 33.72 -3.29 26.22 2 0 11.72 -999 ? O2 EDO B 175 >CYH~B 58 35.71 -1.09 23.37 36.46 1.12 24.96 36.09 0.02 24.17 2 0 14.16 -999 ? O1 FMT B 183 >ASP~B 59 38.44 -4.65 21.61 40.39 -3.84 21.88 39.41 -4.25 21.75 2 0 17.10 -999 ? O2 EDO B 175 >THR~B 60 34.10 -5.59 20.98 32.96 -6.86 22.27 33.53 -6.23 21.63 2 0 10.31 -999 ? O2 EDO B 175 >ALA~B 61 32.33 -2.53 19.56 32.01 -1.24 20.36 32.17 -1.88 19.96 2 0 8.99 -999 ? O2 EDO B 175 >LYS~B 62 35.19 -1.51 17.33 41.08 -1.15 18.36 38.13 -1.33 17.84 2 0 16.44 -999 ? O2 FMT B 181 >VAL~B 63 36.06 -4.89 15.86 37.72 -6.28 16.31 36.89 -5.59 16.08 3 0 14.50 -999 ? O2 EDO B 175 >GLY~B 64 32.37 -5.89 15.64 32.81 -5.29 15.25 32.59 -5.59 15.45 1 0 10.67 -999 ? O2 EDO B 175 >VAL~B 65 31.62 -2.97 13.35 30.70 -1.04 13.69 31.16 -2.01 13.52 3 0 10.70 -999 ? C FMT B 181 >ALA~B 66 34.82 -3.43 11.37 36.22 -3.51 11.95 35.52 -3.47 11.66 2 0 14.83 -999 ? O2 FMT B 181 >ARG~B 67 35.46 -9.90 12.86 38.50 -10.35 12.74 36.98 -10.13 12.80 2 0 18.48 -999 ? O2 EDO B 175 >LEU~B 68 29.23 -5.82 10.74 27.89 -6.79 12.12 28.56 -6.31 11.43 3 0 11.07 -999 ? O2 EDO B 175 >THR~B 69 31.17 -3.69 7.34 31.49 -1.91 8.56 31.33 -2.80 7.95 2 0 12.77 -999 ? C FMT B 181 >GLY~B 70 34.15 -5.56 5.82 34.18 -4.84 6.20 34.16 -5.20 6.01 1 0 18.03 -999 ? C FMT B 181 >GLN.B 71 34.86 -0.89 5.77 33.88 0.95 6.07 34.37 0.03 5.92 2 0 13.62 -999 ? O2 FMT B 181 >LEU.B 72 39.43 -6.03 7.83 38.12 -7.44 8.81 38.77 -6.73 8.32 3 0 19.91 -999 ? O2 FMT B 181 >THR.B 74 42.37 0.23 8.82 43.33 1.97 7.91 42.85 1.10 8.36 2 0 18.70 -999 ? O2 FMT B 181 >ALA.B 75 41.00 0.68 12.27 40.17 -0.51 12.75 40.59 0.08 12.51 2 0 15.49 -999 ? O2 FMT B 181 >PRO.B 76 40.23 3.33 15.63 41.94 2.07 14.86 41.09 2.70 15.24 3 0 14.54 -999 ? O2 FMT B 181 >LYS.B 77 45.09 0.19 17.03 46.94 -4.81 16.63 46.02 -2.31 16.83 2 0 23.18 -999 ? O2 FMT B 181 >HIS.B 78 42.92 1.22 21.14 41.59 2.66 20.42 42.26 1.94 20.78 3 0 16.59 -999 ? O2 FMT B 181 >ASP.B 79 49.24 -1.34 22.57 49.70 0.24 23.83 49.47 -0.55 23.20 2 0 16.14 -999 ? O1 FMT B 184 >ASP.B 80 45.95 -3.69 26.26 44.33 -4.36 25.09 45.14 -4.03 25.68 2 0 18.16 -999 ? O1 FMT B 184 >SER.B 81 48.85 -0.03 27.76 49.23 1.74 26.09 49.04 0.85 26.93 2 0 13.39 -999 ? O1 FMT B 184 >GLU.B 82 44.48 2.90 27.92 44.18 1.55 26.32 44.33 2.23 27.12 2 0 13.48 -999 ? O1 FMT B 184 >THR.B 83 46.71 2.16 33.36 48.90 2.15 33.43 47.80 2.16 33.40 2 0 7.87 -999 ? O1 FMT B 184 >THR~B 84 44.83 5.35 34.23 46.37 6.76 33.61 45.60 6.06 33.92 2 0 -4.28 -999 ? O1 FMT B 184s >LEU~B 85 40.47 7.19 35.12 38.33 7.31 35.00 39.40 7.25 35.06 3 0 7.74 -999 ? C FMT B 184 >ALA~B 86 42.46 9.40 31.58 43.65 10.35 31.84 43.05 9.87 31.71 2 0 6.28 -999 ? C FMT B 184 >GLU~B 87 46.39 6.62 29.58 48.08 5.48 30.24 47.24 6.05 29.91 2 0 7.84 -999 ? O1 FMT B 184 >LEU~B 88 40.17 3.89 30.57 40.64 1.84 31.17 40.41 2.86 30.87 3 0 11.05 -999 ? O1 FMT B 184 >ARG~B 89 37.25 10.03 31.17 34.95 9.79 33.22 36.10 9.91 32.19 2 0 11.84 -999 ? C FMT B 182 >GLN~B 90 42.93 9.64 26.24 45.06 9.61 26.74 43.99 9.63 26.49 2 0 10.80 -999 ? O1 FMT B 184 >ARG~B 91 41.31 1.28 24.61 42.29 -1.48 24.26 41.80 -0.10 24.44 2 0 17.29 -999 ? O1 FMT B 184 >ILE~B 92 35.53 5.40 26.09 34.50 5.05 27.08 35.01 5.23 26.58 3 0 11.22 -999 ? O1 FMT B 183 >ALA~B 93 36.60 8.39 22.91 37.47 9.61 23.38 37.03 9.00 23.14 2 0 12.56 -999 ? O2 FMT B 181 >SER~B 94 38.67 6.77 20.15 40.42 5.32 19.28 39.55 6.05 19.72 2 0 13.58 -999 ? O2 FMT B 181 >VAL~B 95 36.10 4.06 19.53 35.93 1.96 20.23 36.01 3.01 19.88 3 0 10.52 -999 ? O2 FMT B 181 >LEU~B 96 32.87 7.55 20.86 31.44 7.01 22.48 32.15 7.28 21.67 3 0 7.38 -999 ? O2 FMT B 181 >THR~B 97 34.99 8.69 17.08 36.51 10.17 17.06 35.75 9.43 17.07 2 0 9.39 -999 ? O2 FMT B 181 >TYR~B 98 36.31 3.15 14.49 36.31 0.94 12.81 36.31 2.05 13.65 3 0 10.78 -999 ? O2 FMT B 181 >LEU~B 99 31.26 4.02 16.36 31.26 2.01 17.05 31.26 3.02 16.71 3 0 6.12 -999 ? O2 FMT B 181 >GLU~B 100 30.69 9.85 16.01 31.65 11.57 16.82 31.17 10.71 16.41 2 0 5.69 -999 ? O2 FMT B 181 >GLY~B 101 32.53 7.65 10.81 31.94 7.16 11.06 32.23 7.41 10.93 1 0 7.21 -999 ? O2 FMT B 181 >PHE~B 102 31.22 2.87 10.50 33.60 1.47 10.67 32.41 2.17 10.58 3 0 9.21 -999 ? O2 FMT B 181 >SER~B 103 26.70 5.28 8.00 27.10 5.63 5.62 26.90 5.45 6.81 2 0 10.33 -999 ? C FMT B 181 >GLU~B 104 21.42 2.72 6.18 19.38 3.24 6.42 20.40 2.98 6.30 2 0 4.75 -999 ? O2 EDO B 174 >ALA~B 105 25.25 2.51 3.78 25.57 3.63 2.80 25.41 3.07 3.29 2 0 11.52 -999 ? O2 EDO B 174 >ASP~B 106 29.21 1.41 6.37 30.23 3.17 5.85 29.72 2.29 6.11 2 0 11.43 -999 ? C FMT B 181 >PHE~B 107 26.02 -1.57 8.90 27.58 -1.14 11.16 26.80 -1.35 10.03 3 0 10.34 -999 ? O2 EDO B 174 >ALA~B 108 24.70 -2.71 2.90 25.24 -2.13 1.58 24.97 -2.42 2.24 2 0 12.64 -999 ? O2 EDO B 174 >ASN.B 109 26.78 -6.76 1.92 26.42 -5.82 0.04 26.60 -6.29 0.98 2 0 15.90 -999 ? O2 EDO B 174 >ALA.B 110 26.36 -6.84 6.75 26.25 -5.77 7.86 26.31 -6.30 7.30 2 0 12.25 -999 ? O2 EDO B 174 >ALA.B 111 23.53 -9.34 7.13 22.09 -9.20 6.67 22.81 -9.27 6.90 2 0 9.61 -999 ? C FMT A 181 >THR.B 112 25.17 -11.72 4.64 23.92 -11.21 2.93 24.54 -11.47 3.79 2 0 11.57 -999 ? C FMT A 181 >ILE.B 113 29.62 -9.76 5.55 30.57 -8.99 6.27 30.10 -9.37 5.91 3 0 14.45 -999 ? O2 FMT A 181 >GLN^B 114 30.34 -15.83 4.31 31.04 -17.31 2.96 30.69 -16.57 3.63 2 0 15.05 -999 ? C FMT A 181 >ILE^B 115 32.09 -12.73 10.38 31.90 -11.59 11.13 32.00 -12.16 10.75 3 0 13.33 -999 ? O2 FMT A 181 >SER.B 116 35.69 -15.71 10.48 36.68 -17.86 9.94 36.19 -16.78 10.21 2 0 17.47 -999 ? O2 FMT A 181 >GLN~B 117 36.38 -13.65 15.02 35.77 -13.09 16.98 36.08 -13.37 16.00 2 0 14.76 -999 ? O2 EDO A 176 >PRO~B 118 42.17 -13.72 13.94 40.99 -15.59 13.57 41.58 -14.65 13.75 3 0 21.48 -999 ? O2 EDO A 176 >TRP~B 120 36.57 -18.26 15.99 33.50 -16.12 14.82 35.03 -17.19 15.41 3 0 14.79 -999 ? O2 FMT A 185 >GLN~B 121 40.55 -24.11 13.73 39.72 -25.54 15.13 40.14 -24.82 14.43 2 0 17.79 -999 ? O2 FMT A 185 >GLY.B 122 38.15 -21.09 8.66 37.73 -21.20 9.36 37.94 -21.14 9.01 1 0 19.66 -999 ? O2 FMT A 181 >TYR.B 124 31.48 -18.65 7.22 29.58 -19.75 5.52 30.53 -19.20 6.37 3 0 13.08 -999 ? O2 FMT A 181 >LEU^B 125 29.06 -16.30 12.15 28.95 -17.43 14.01 29.00 -16.86 13.08 3 0 9.49 -999 ? O2 FMT A 181 >THR^B 126 26.99 -14.63 8.70 24.98 -15.51 8.41 25.98 -15.07 8.56 2 0 7.07 -999 ? C FMT A 181 >GLY~B 127 27.17 -11.01 9.86 26.55 -11.54 9.89 26.86 -11.28 9.87 1 0 9.80 -999 ? O2 FMT A 181 >TYR~B 128 20.98 -11.74 10.61 18.32 -11.69 11.48 19.65 -11.71 11.05 3 0 4.99 -999 ? O2 FMT A 181 >GLU~B 129 23.83 -16.39 11.94 24.58 -18.10 10.91 24.21 -17.25 11.42 2 0 5.68 -999 ? O2 FMT A 181 >PHE~B 130 29.83 -11.45 14.07 31.85 -10.06 15.32 30.84 -10.76 14.70 3 0 11.07 -999 ? O2 EDO A 176 >ALA~B 131 25.86 -9.48 15.47 25.05 -8.48 14.54 25.46 -8.98 15.01 2 0 7.21 -999 ? C2 EDO A 176 >ILE~B 132 21.86 -11.91 16.61 20.40 -11.99 16.30 21.13 -11.95 16.45 3 0 -4.32 -999 ? C2 EDO A 176s >GLU~B 133 23.41 -15.84 17.58 23.21 -17.81 16.84 23.31 -16.82 17.21 2 0 5.62 -999 ? O2 FMT A 181 >HIS~B 134 30.74 -13.62 18.71 32.73 -13.78 19.32 31.73 -13.70 19.01 3 0 10.61 -999 ? O2 EDO A 176 >ALA~B 135 29.03 -9.10 19.26 28.95 -8.21 17.99 28.99 -8.65 18.63 2 0 7.83 -999 ? O2 EDO B 175 >ILE~B 136 24.47 -7.96 20.55 23.28 -7.31 20.10 23.88 -7.64 20.32 3 0 -3.57 -999 ? O2 EDO A 176s >PRO~B 137 25.25 -12.03 22.48 26.02 -10.12 23.31 25.64 -11.08 22.89 3 0 4.19 -999 ? O2 EDO A 176 >ASN~B 138 30.92 -10.07 23.28 31.71 -12.08 23.32 31.31 -11.08 23.30 2 0 10.20 -999 ? O2 EDO A 176 >LEU~B 139 28.78 -5.11 23.46 28.93 -3.01 24.04 28.86 -4.06 23.75 3 0 6.31 -999 ? O2 EDO B 175 >TYR~B 140 24.56 -5.54 26.33 23.34 -3.58 24.81 23.95 -4.56 25.57 3 0 -4.48 -999 ? O1 EDO B 175s >PHE~B 141 30.23 -10.92 29.55 31.56 -12.45 31.47 30.90 -11.68 30.51 3 0 13.03 -999 ? O2 EDO A 176 >HIS~B 142 33.54 -7.86 28.11 34.38 -9.76 27.89 33.96 -8.81 28.00 3 0 13.90 -999 ? O2 EDO B 175 >ILE~B 143 29.07 -2.63 29.33 28.73 -1.32 28.64 28.90 -1.98 28.99 3 0 10.05 -999 ? O2 EDO B 175 >THR~B 144 27.87 -5.21 32.92 25.96 -6.31 32.89 26.91 -5.76 32.90 2 0 8.93 -999 ? O2 FMT B 180 >THR~B 145 31.00 -6.79 34.44 32.12 -8.60 34.03 31.56 -7.70 34.24 2 0 10.99 -999 ? O1 EDO B 179 >ALA~B 146 32.70 -3.31 34.59 32.92 -2.38 33.37 32.81 -2.84 33.98 2 0 11.59 -999 ? O1 EDO B 179 >TYR~B 147 26.91 -1.69 36.41 24.62 -0.99 37.85 25.77 -1.34 37.13 3 0 -4.55 -999 ? O2 FMT B 180s >GLY~B 148 29.50 -4.86 38.71 30.09 -4.37 38.56 29.80 -4.62 38.64 1 0 7.67 -999 ? O2 FMT B 180 >ILE~B 149 34.33 -4.34 38.85 35.69 -4.71 38.33 35.01 -4.53 38.59 3 0 5.59 -999 ? O1 EDO B 179 >LEU~B 150 31.97 0.36 39.49 33.50 1.55 38.36 32.74 0.95 38.93 3 0 8.40 -999 ? C FMT B 182 >ARG~B 151 25.87 -1.07 42.07 23.78 -1.44 44.19 24.82 -1.25 43.13 2 0 3.97 -999 ? O1 FMT B 180s >HIS~B 152 32.04 -6.35 44.67 32.69 -7.80 46.02 32.37 -7.08 45.34 3 0 4.63 -999 ? O1 EDO B 179s >ASN~B 153 34.46 -1.36 44.72 35.74 -3.05 44.56 35.10 -2.20 44.64 2 0 3.22 -999 ? O1 EDO B 179s >GLY~B 154 30.59 0.71 46.65 30.82 0.82 45.86 30.70 0.77 46.26 1 0 3.55 -999 ? O1 EDO D 175s >VAL.B 155 30.25 3.04 43.61 31.59 3.60 41.96 30.92 3.32 42.78 3 0 -3.95 -999 ? O1 FMT B 182s >GLU.B 156 25.92 4.69 46.05 25.32 6.11 47.54 25.62 5.40 46.79 2 0 -5.08 -999 ? O1 FMT B 182s >VAL.B 157 25.72 3.28 40.06 27.48 2.45 39.14 26.60 2.86 39.60 3 0 6.36 -999 ? C FMT B 182 >GLY~B 158 22.24 2.08 39.22 22.67 2.30 38.56 22.46 2.19 38.89 1 0 4.45 -999 ? O2 FMT B 180 >LYS~B 159 20.30 0.67 36.33 17.81 -3.47 35.20 19.06 -1.40 35.77 2 0 -3.25 -999 ? C FMT B 185s >ASP~B 161 24.43 4.62 35.73 23.89 6.03 37.23 24.16 5.33 36.48 2 0 7.93 -999 ? O2 FMT B 182 >TYR~B 162 23.48 -1.13 32.30 23.49 -3.40 30.66 23.49 -2.27 31.48 3 0 8.36 -999 ? O1 FMT B 185 >LEU~B 163 19.31 1.78 30.69 18.29 -0.17 30.90 18.80 0.80 30.79 3 0 8.77 -999 ? C FMT B 185 >GLY~B 164 21.22 5.73 29.75 20.47 5.34 29.96 20.85 5.54 29.86 1 0 -3.54 -999 ? O2 FMT B 183s >ALA.B 165 18.43 8.10 28.67 18.70 9.52 28.22 18.57 8.81 28.44 2 0 -3.88 -999 ? O2 FMT B 183s >MET?B 166 15.44 6.70 26.77 15.47 3.38 27.31 15.45 5.04 27.04 2 0 8.29 -999 ? O1 EDO A 175 >PRO.B 167 14.48 6.39 22.55 14.22 7.92 24.19 14.35 7.16 23.37 3 0 6.71 -999 ? O1 EDO A 175 >TYR.B 168 10.74 8.17 27.90 11.62 6.36 29.82 11.18 7.26 28.86 3 0 11.28 -999 ? O2 FMT B 183 >LYS.B 169 7.69 10.39 23.38 10.45 7.39 20.56 9.07 8.89 21.97 2 0 6.24 -999 ? O1 EDO A 174 >ALA.B 170 4.26 11.66 24.33 3.97 13.10 24.67 4.11 12.38 24.50 2 0 15.10 -999 ? O1 EDO A 174 >PRO.B 171 0.85 9.00 24.77 1.76 10.24 23.14 1.31 9.62 23.95 3 0 14.25 -999 ? C1 EDO A 174 >ILE.B 172 0.50 13.03 18.92 2.03 13.14 18.40 1.27 13.08 18.66 3 0 14.26 -999 ? C1 EDO A 174 >LEU.B 173 -2.93 9.30 17.27 -4.79 9.26 15.99 -3.86 9.28 16.63 3 0 15.74 -999 ? C1 EDO A 174 >LEU.C -4 53.47 -17.51 85.68 53.07 -18.56 83.82 53.27 -18.03 84.75 3 0 5.43 -999 ? O2 FMT D 183 >TYR~C -3 57.03 -13.54 88.77 57.71 -14.95 91.11 57.37 -14.25 89.94 3 0 11.89 -999 ? O2 FMT D 181 >PHE~C -2 53.33 -8.45 85.94 51.19 -8.04 87.66 52.26 -8.25 86.80 3 0 11.08 -999 ? C FMT C 177 >GLN~C -1 60.03 -11.07 84.06 62.12 -10.84 84.54 61.08 -10.96 84.30 2 0 13.43 -999 ? O1 FMT C 179 >GLY~C 0 57.60 -13.78 81.76 57.03 -13.23 81.74 57.31 -13.50 81.75 1 0 10.64 -999 ? O2 FMT D 183 >MET?C 1 53.93 -13.57 80.87 51.06 -14.17 83.93 52.49 -13.87 82.40 2 0 9.14 -999 ? O2 FMT D 183 >LEU~C 2 54.80 -9.02 79.28 53.45 -7.45 79.93 54.12 -8.24 79.60 3 0 9.69 -999 ? C1 EDO C 175 >TYR~C 3 59.47 -13.47 76.86 61.22 -14.86 75.20 60.35 -14.16 76.03 3 0 6.17 -999 ? C FMT C 178 >ASP~C 4 54.46 -16.02 77.39 55.79 -17.29 78.40 55.13 -16.66 77.90 2 0 8.05 -999 ? O2 FMT D 183 >LEU~C 5 51.45 -12.00 75.98 49.77 -12.33 77.34 50.61 -12.16 76.66 3 0 -4.22 -999 ? C1 EDO C 175s >THR~C 6 54.33 -10.91 72.71 54.69 -9.17 73.99 54.51 -10.04 73.35 2 0 6.70 -999 ? O1 EDO C 175 >VAL~C 7 57.76 -12.32 71.75 59.82 -12.00 72.30 58.79 -12.16 72.03 3 0 5.23 -999 ? C FMT C 178 >VAL~C 8 56.73 -15.96 71.81 57.27 -17.48 73.26 57.00 -16.72 72.53 3 0 3.97 -999 ? O1 FMT C 178 >GLN~C 9 50.63 -15.96 70.70 50.04 -17.91 70.06 50.33 -16.93 70.38 2 0 -4.53 -999 ? O2 EDO C 175s >PHE~C 10 53.19 -10.78 69.00 51.61 -8.87 70.32 52.40 -9.82 69.65 3 0 -4.61 -999 ? O1 EDO C 175s >SER~C 11 56.49 -15.18 66.65 58.66 -14.64 67.70 57.58 -14.91 67.17 2 0 4.04 -999 ? C FMT C 178 >LYS~C 12 54.22 -18.24 66.45 49.98 -22.41 68.79 52.10 -20.32 67.62 2 0 8.68 -999 ? O2 EDO C 175 >MET?C 13 51.57 -16.21 64.73 48.58 -16.94 65.90 50.07 -16.57 65.32 2 0 6.69 -999 ? O2 EDO C 175 >LEU~C 14 55.10 -13.72 62.40 54.88 -11.59 62.68 54.99 -12.65 62.54 3 0 10.61 -999 ? C FMT C 178 >LYS~C 15 55.33 -18.13 61.31 59.18 -19.39 66.03 57.26 -18.76 63.67 2 0 4.76 -999 ? O1 FMT C 178 >ASN~C 16 50.58 -19.08 61.85 50.72 -20.42 63.52 50.65 -19.75 62.68 2 0 10.02 -999 ? O2 FMT C 176 >LEU~C 17 51.43 -14.77 58.90 50.50 -13.04 58.01 50.97 -13.90 58.46 3 0 13.43 -999 ? O1 EDO C 175 >ASN~C 18 55.71 -17.33 57.14 57.12 -17.87 55.67 56.42 -17.60 56.40 2 0 14.06 -999 ? O1 FMT C 176 >ALA~C 19 52.85 -20.69 56.11 52.60 -21.69 57.22 52.73 -21.19 56.67 2 0 8.14 -999 ? C FMT C 176 >ILE~C 20 48.67 -18.23 55.71 47.62 -17.63 56.33 48.14 -17.93 56.02 3 0 9.71 -999 ? O1 FMT C 176 >PHE~C 21 51.77 -15.58 52.15 50.45 -13.14 52.47 51.11 -14.36 52.31 3 0 11.56 -999 ? C FMT C 180 >ASP~C 22 52.79 -22.68 51.97 54.68 -22.32 52.73 53.73 -22.50 52.35 2 0 9.93 -999 ? O1 FMT C 176 >LYS~C 23 48.64 -22.15 50.43 45.65 -25.65 54.66 47.14 -23.90 52.55 2 0 2.74 -999 ? O1 FMT C 176s >ALA~C 24 48.37 -18.88 48.49 48.80 -17.48 48.99 48.58 -18.18 48.74 2 0 6.99 -999 ? C FMT C 180 >GLU~C 25 53.39 -19.15 47.03 55.49 -19.55 47.30 54.44 -19.35 47.16 2 0 11.20 -999 ? O2 FMT C 180 >ALA~C 26 49.42 -23.47 45.72 49.13 -24.55 46.81 49.27 -24.01 46.26 2 0 4.15 -999 ? O2 FMT C 180 >PHE~C 27 44.27 -19.97 45.16 42.16 -18.61 43.99 43.22 -19.29 44.58 3 0 -5.10 -999 ? O1 FMT C 180s >ALA~C 28 47.88 -19.19 42.43 48.98 -18.25 42.85 48.43 -18.72 42.64 2 0 8.45 -999 ? C FMT C 180 >GLU~C 29 51.03 -24.24 40.35 52.27 -23.59 38.75 51.65 -23.91 39.55 2 0 12.05 -999 ? O2 FMT C 180 >LEU~C 30 45.60 -24.62 41.53 44.33 -26.34 41.51 44.96 -25.48 41.52 3 0 6.84 -999 ? O1 FMT C 180 >LYS~C 31 44.16 -21.29 39.15 38.90 -21.41 39.97 41.53 -21.35 39.56 2 0 8.53 -999 ? O2 EDO B 176 >VAL.C 33 46.71 -16.52 38.77 45.02 -15.94 40.01 45.86 -16.23 39.39 3 0 10.29 -999 ? O1 EDO B 176 >ASP~C 34 49.97 -12.90 38.59 51.96 -12.08 38.91 50.97 -12.49 38.75 2 0 13.07 -999 ? C2 EDO B 178 >MET?C 35 50.58 -13.88 43.05 50.82 -14.89 46.18 50.70 -14.38 44.62 2 0 10.46 -999 ? C FMT C 180 >ASP~C 36 50.95 -9.50 41.19 51.14 -7.44 41.36 51.04 -8.47 41.28 2 0 8.83 -999 ? O2 EDO B 178 >VAL~C 37 46.61 -10.36 42.16 45.07 -10.98 40.64 45.84 -10.67 41.40 3 0 7.75 -999 ? O2 EDO B 179 >LEU~C 38 46.85 -13.23 45.99 45.73 -14.99 45.59 46.29 -14.11 45.79 3 0 8.65 -999 ? C1 EDO B 176 >LEU~C 39 50.46 -9.35 46.73 52.05 -10.64 47.39 51.25 -9.99 47.06 3 0 10.42 -999 ? O2 EDO B 178 >ASN~C 40 47.25 -5.78 44.51 49.21 -5.02 44.31 48.23 -5.40 44.41 2 0 -5.56 -999 ? O2 EDO B 178s >SER.C 41 43.63 -7.72 46.93 43.33 -9.70 45.59 43.48 -8.71 46.26 2 0 5.11 -999 ? O1 EDO B 178 >ARG.C 42 41.28 -2.78 48.32 44.13 -1.56 47.97 42.71 -2.17 48.14 2 0 -4.06 -999 ? O2 EDO B 178s >LEU.C 43 38.15 -7.06 53.09 38.32 -9.15 53.78 38.24 -8.10 53.43 3 0 8.52 -999 ? C2 EDO B 177 >ALA.C 44 37.08 -3.08 50.85 36.40 -2.45 52.08 36.74 -2.77 51.47 2 0 -3.73 -999 ? O2 EDO B 177s >ALA.C 45 38.11 -0.32 48.42 37.17 0.51 47.57 37.64 0.09 47.99 2 0 -3.62 -999 ? O2 EDO B 177s >ASP.C 46 38.37 3.01 51.87 36.82 2.27 53.09 37.59 2.64 52.48 2 0 -3.73 -999 ? C FMT D 182s >GLN.C 47 40.80 -2.57 55.28 39.84 -4.25 56.14 40.32 -3.41 55.71 2 0 7.82 -999 ? O1 FMT D 182 >PHE.C 48 46.04 -0.34 54.81 46.90 2.12 55.66 46.47 0.89 55.24 3 0 11.98 -999 ? O2 EDO B 178 >ASN~C 49 45.98 -4.31 49.40 48.02 -3.76 49.11 47.00 -4.03 49.25 2 0 6.37 -999 ? O2 EDO B 178 >LEU~C 50 47.11 -9.15 50.78 47.31 -11.19 51.53 47.21 -10.17 51.15 3 0 9.49 -999 ? O1 EDO B 178 >ILE~C 51 51.39 -5.75 50.14 52.31 -5.58 49.03 51.85 -5.66 49.59 3 0 9.86 -999 ? O2 EDO B 178 >ARG~C 52 50.70 -0.88 52.61 51.14 0.32 55.45 50.92 -0.28 54.03 2 0 13.74 -999 ? O2 EDO B 178 >GLN~C 53 45.69 -6.47 55.40 44.89 -5.09 56.81 45.29 -5.78 56.11 2 0 11.93 -999 ? O1 EDO B 178 >VAL~C 54 51.34 -8.23 56.30 52.11 -9.95 55.17 51.72 -9.09 55.74 3 0 14.86 -999 ? O1 EDO B 178 >GLN~C 55 54.28 -4.42 54.47 54.23 -2.96 52.96 54.25 -3.69 53.71 2 0 13.46 -999 ? O2 EDO B 178 >ILE~C 56 49.97 -3.28 59.37 48.98 -2.36 59.23 49.47 -2.82 59.30 3 0 15.89 -999 ? O1 EDO C 175 >ALA~C 57 51.26 -7.27 61.32 50.88 -8.61 60.67 51.07 -7.94 61.00 2 0 11.89 -999 ? O1 EDO C 175 >CYH~C 58 55.06 -7.34 61.22 55.82 -8.99 59.13 55.44 -8.17 60.17 2 0 14.54 -999 ? O2 FMT C 178 >ASP~C 59 54.98 -2.53 61.81 56.34 -2.02 60.23 55.66 -2.27 61.02 2 0 15.84 -999 ? O2 FMT C 179 >THR~C 60 52.76 -4.41 65.26 50.60 -4.63 65.31 51.68 -4.52 65.29 2 0 10.38 -999 ? O1 EDO C 175 >ALA~C 61 54.90 -7.21 66.67 55.09 -8.59 66.05 55.00 -7.90 66.36 2 0 9.00 -999 ? O1 EDO C 175 >LYS~C 62 58.25 -5.42 66.12 60.34 -2.13 61.58 59.30 -3.78 63.85 2 0 12.32 -999 ? O2 FMT C 179 >VAL~C 63 57.23 -2.02 67.47 56.74 -0.16 66.46 56.98 -1.09 66.96 3 0 12.18 -999 ? O2 FMT C 179 >GLY~C 64 55.07 -3.53 70.20 55.88 -3.60 70.08 55.47 -3.56 70.14 1 0 10.86 -999 ? O1 EDO C 175 >VAL~C 65 57.94 -5.46 71.70 58.73 -7.49 71.53 58.34 -6.48 71.61 3 0 8.92 -999 ? O2 FMT C 179 >ALA~C 66 60.33 -2.52 71.21 60.65 -1.77 69.93 60.49 -2.15 70.57 2 0 8.10 -999 ? O2 FMT C 179 >ARG~C 67 55.17 1.72 71.23 55.40 4.24 69.49 55.29 2.98 70.36 2 0 15.97 -999 ? O2 FMT C 179 >LEU~C 68 56.71 -4.05 75.84 54.62 -4.48 75.85 55.66 -4.27 75.85 3 0 11.23 -999 ? O1 EDO C 175 >THR~C 69 61.02 -3.17 76.49 61.44 -4.65 75.00 61.23 -3.91 75.74 2 0 6.73 -999 ? O1 FMT C 179 >GLY.C 70 61.97 0.49 76.10 62.19 -0.09 75.60 62.08 0.20 75.85 1 0 9.59 -999 ? O1 FMT C 179 >GLN~C 71 64.98 -2.36 74.17 65.94 -4.26 74.03 65.46 -3.31 74.10 2 0 -3.08 -999 ? O1 FMT C 179s >LEU~C 72 61.08 2.66 70.49 59.45 3.04 69.07 60.26 2.85 69.78 3 0 11.63 -999 ? O2 FMT C 179 >THR~C 74 67.17 0.47 68.39 67.88 -0.15 70.33 67.52 0.16 69.36 2 0 6.31 -999 ? O2 FMT C 179 >ALA~C 75 64.29 -1.26 66.52 62.81 -0.96 66.71 63.55 -1.11 66.62 2 0 8.15 -999 ? O2 FMT C 179 >PRO.C 76 64.56 -4.34 63.38 64.90 -2.11 63.56 64.73 -3.23 63.47 3 0 8.42 -999 ? O2 FMT C 179 >HIS.C 78 61.37 -3.52 58.10 62.03 -5.13 59.29 61.70 -4.32 58.70 3 0 13.52 -999 ? O2 FMT C 179 >ASP.C 80 56.52 0.17 53.85 56.03 -0.40 55.82 56.27 -0.11 54.83 2 0 16.93 -999 ? O2 EDO B 178 >SER.C 81 58.90 -1.20 49.72 61.17 -1.65 50.40 60.03 -1.42 50.06 2 0 18.30 -999 ? O2 EDO B 178 >GLU.C 82 58.68 -6.04 51.52 58.64 -4.72 53.20 58.66 -5.38 52.36 2 0 17.25 -999 ? O2 EDO B 178 >THR.C 83 55.95 -5.78 46.28 56.92 -4.47 44.84 56.44 -5.12 45.56 2 0 13.01 -999 ? O2 EDO B 178 >THR~C 84 56.65 -9.53 46.01 58.57 -9.55 45.04 57.61 -9.54 45.52 2 0 15.96 -999 ? O2 EDO B 178 >LEU~C 85 55.09 -13.77 47.76 54.30 -15.25 49.11 54.69 -14.51 48.44 3 0 13.14 -999 ? C FMT C 180 >ALA~C 86 59.60 -13.21 48.32 60.59 -13.28 47.17 60.10 -13.25 47.75 2 0 18.64 -999 ? C FMT C 180 >GLU~C 87 60.95 -8.22 48.01 60.28 -6.77 46.70 60.61 -7.50 47.36 2 0 16.87 -999 ? O2 EDO B 178 >LEU~C 88 55.79 -10.49 51.80 54.18 -9.05 51.99 54.99 -9.77 51.89 3 0 14.98 -999 ? O2 EDO B 178 >ARG~C 89 57.99 -16.71 51.77 55.59 -18.74 51.83 56.79 -17.72 51.80 2 0 12.01 -999 ? O2 FMT C 180 >GLN~C 90 64.34 -10.58 53.81 65.27 -11.91 55.24 64.80 -11.24 54.53 2 0 15.79 -999 ? O2 FMT C 178 >ARG~C 91 59.06 -6.09 56.92 57.46 -3.46 56.62 58.26 -4.77 56.77 2 0 17.52 -999 ? O2 FMT C 179 >ILE~C 92 57.53 -12.90 57.87 56.27 -13.58 57.88 56.90 -13.24 57.88 3 0 13.48 -999 ? O2 FMT C 178 >ALA~C 93 61.90 -13.51 58.71 62.75 -14.11 57.61 62.32 -13.81 58.16 2 0 12.61 -999 ? O2 FMT C 178 >SER~C 94 63.49 -10.20 59.69 63.64 -7.77 59.64 63.57 -8.98 59.66 2 0 11.86 -999 ? O2 FMT C 179 >VAL~C 95 60.94 -9.56 62.48 59.05 -8.47 62.65 60.00 -9.02 62.57 3 0 10.73 -999 ? O2 FMT C 178 >LEU~C 96 61.05 -14.39 62.88 59.16 -15.45 62.63 60.10 -14.92 62.75 3 0 7.60 -999 ? O2 FMT C 178 >THR~C 97 65.07 -12.61 63.94 66.66 -12.80 62.52 65.87 -12.71 63.23 2 0 9.60 -999 ? O2 FMT C 178 >TYR~C 98 63.56 -7.00 66.39 63.42 -4.81 68.14 63.49 -5.91 67.27 3 0 5.21 -999 ? O2 FMT C 179 >LEU~C 99 60.76 -11.56 67.94 59.04 -10.23 67.84 59.90 -10.89 67.89 3 0 6.35 -999 ? O2 FMT C 178 >GLU~C 100 64.73 -15.85 67.20 65.52 -16.56 65.32 65.12 -16.20 66.26 2 0 5.88 -999 ? O2 FMT C 178 >GLY~C 101 67.14 -11.40 70.38 66.41 -11.48 70.66 66.78 -11.44 70.52 1 0 -4.50 -999 ? C FMT C 179s >PHE~C 102 63.48 -8.81 72.55 63.45 -6.27 71.38 63.47 -7.54 71.96 3 0 3.78 -999 ? C FMT C 179 >SER~C 103 64.62 -12.55 76.76 66.38 -11.55 78.13 65.50 -12.05 77.44 2 0 7.18 -999 ? O1 FMT C 179 >GLU~C 104 61.06 -14.60 80.35 60.69 -15.94 81.94 60.88 -15.27 81.14 2 0 10.84 -999 ? O2 FMT D 183 >ALA~C 105 64.68 -10.10 81.43 66.16 -10.33 81.61 65.42 -10.21 81.52 2 0 9.47 -999 ? O1 FMT C 179 >ASP~C 106 64.02 -7.69 77.22 65.97 -8.06 76.48 64.99 -7.87 76.85 2 0 4.08 -999 ? O1 FMT C 179 >PHE~C 107 59.18 -8.51 78.21 58.70 -8.49 75.46 58.94 -8.50 76.83 3 0 9.60 -999 ? O1 FMT C 179 >ALA~C 108 61.49 -6.55 83.66 62.95 -6.28 84.11 62.22 -6.42 83.89 2 0 12.04 -999 ? O1 FMT C 179 >ASN.C 109 60.33 -2.01 84.11 61.80 -2.36 85.56 61.06 -2.18 84.84 2 0 14.48 -999 ? O1 FMT C 179 >ALA.C 110 57.26 -3.83 80.78 57.29 -5.10 79.90 57.28 -4.46 80.34 2 0 12.47 -999 ? O1 FMT C 179 >ALA.C 111 54.14 -3.88 82.96 53.92 -4.75 84.16 54.03 -4.31 83.56 2 0 10.39 -999 ? O2 FMT C 177 >THR.C 112 54.82 -0.38 84.28 55.86 -0.94 86.05 55.34 -0.66 85.17 2 0 13.11 -999 ? O2 FMT C 177 >ILE.C 113 57.40 0.71 80.26 57.83 0.59 78.85 57.62 0.65 79.56 3 0 13.98 -999 ? O1 FMT C 179 >GLN^C 114 54.29 5.76 82.38 54.36 7.58 83.49 54.33 6.67 82.94 2 0 15.34 -999 ? O2 FMT C 177 >ILE^C 115 53.55 3.04 75.84 53.91 1.86 74.98 53.73 2.45 75.41 3 0 12.38 -999 ? O2 FMT C 177 >SER.C 116 52.87 7.46 74.50 52.34 9.78 74.94 52.61 8.62 74.72 2 0 16.61 -999 ? O2 FMT C 177 >GLN~C 117 51.84 4.79 70.24 50.87 3.41 68.92 51.36 4.10 69.58 2 0 14.77 -999 ? O2 EDO D 176 >PRO~C 118 54.52 9.09 67.31 53.05 9.74 68.89 53.79 9.42 68.10 3 0 20.40 -999 ? O2 FMT C 177 >TRP~C 120 48.30 7.84 70.49 49.03 4.69 72.76 48.66 6.26 71.63 3 0 14.03 -999 ? O2 FMT C 177 >GLY.C 122 51.27 13.12 75.43 50.61 12.71 75.25 50.94 12.92 75.34 1 0 18.83 -999 ? O2 FMT C 177 >LYS.C 123 48.51 10.97 76.89 43.94 10.94 72.98 46.22 10.95 74.93 2 0 16.39 -999 ? O2 FMT C 177 >TYR.C 124 51.05 7.77 80.30 50.62 7.82 83.06 50.83 7.79 81.68 3 0 13.18 -999 ? O2 FMT C 177 >LEU^C 125 48.72 3.11 77.51 46.87 3.10 76.44 47.80 3.10 76.98 3 0 8.38 -999 ? O2 FMT C 177 >THR^C 126 51.03 1.55 80.85 49.92 0.91 82.62 50.48 1.23 81.74 2 0 7.52 -999 ? O2 FMT C 177 >GLY~C 127 52.87 -1.19 78.98 52.22 -1.25 79.50 52.54 -1.22 79.24 1 0 9.10 -999 ? O2 FMT C 177 >TYR~C 128 49.25 -4.75 82.62 47.62 -6.71 83.75 48.43 -5.73 83.19 3 0 5.39 -999 ? O2 FMT C 177 >GLU~C 129 46.60 -0.29 81.02 46.53 1.70 81.79 46.57 0.70 81.41 2 0 5.87 -999 ? O2 FMT C 177 >PHE~C 130 51.12 -0.60 74.29 52.05 -0.55 71.65 51.59 -0.57 72.97 3 0 11.01 -999 ? O2 FMT C 177 >ALA~C 131 49.88 -4.97 75.51 50.68 -5.82 76.46 50.28 -5.40 75.98 2 0 7.10 -999 ? C2 EDO D 176 >ILE~C 132 45.81 -6.08 77.87 45.36 -6.85 79.03 45.59 -6.47 78.45 3 0 -3.85 -999 ? O2 FMT C 177s >GLU~C 133 43.38 -2.69 77.04 42.45 -1.22 78.27 42.91 -1.96 77.65 2 0 -3.75 -999 ? O2 FMT C 177s >HIS~C 134 47.34 -0.01 70.89 47.74 1.20 69.23 47.54 0.60 70.06 3 0 10.67 -999 ? O2 EDO D 176 >ALA~C 135 49.23 -4.46 70.56 50.64 -4.62 71.27 49.94 -4.54 70.92 2 0 8.17 -999 ? O1 EDO C 175 >ILE~C 136 47.28 -8.61 72.26 47.35 -9.63 73.25 47.32 -9.12 72.75 3 0 3.59 -999 ? O2 EDO D 176s >PRO~C 137 43.60 -5.84 71.49 44.78 -6.89 69.91 44.19 -6.37 70.70 3 0 4.23 -999 ? O2 EDO D 176 >ASN~C 138 46.96 -3.92 66.63 45.90 -2.03 66.66 46.43 -2.98 66.64 2 0 10.22 -999 ? O2 EDO D 176 >LEU~C 139 49.28 -8.74 66.76 50.22 -10.30 65.60 49.75 -9.52 66.18 3 0 6.41 -999 ? O1 EDO C 175 >TYR~C 140 45.44 -11.99 67.45 47.11 -13.73 68.85 46.27 -12.86 68.15 3 0 -4.61 -999 ? O2 EDO C 175s >PHE~C 141 42.28 -5.68 62.82 40.64 -4.31 61.04 41.46 -5.00 61.93 3 0 12.07 -999 ? O1 FMT D 182 >HIS~C 142 46.65 -5.26 61.00 45.93 -3.30 61.19 46.29 -4.28 61.09 3 0 13.94 -999 ? O1 EDO C 175 >ILE~C 143 47.42 -12.18 61.64 48.52 -13.12 62.01 47.97 -12.65 61.82 3 0 10.04 -999 ? O1 EDO C 175 >THR~C 144 43.03 -12.18 60.46 41.52 -12.63 61.92 42.27 -12.41 61.19 2 0 12.05 -999 ? O2 EDO C 175 >THR~C 145 42.42 -9.54 57.74 41.91 -7.46 57.72 42.17 -8.50 57.73 2 0 11.71 -999 ? O1 FMT D 182 >ALA~C 146 45.29 -11.01 55.71 46.77 -11.11 56.10 46.03 -11.06 55.90 2 0 13.43 -999 ? O1 EDO B 178 >TYR~C 147 42.73 -16.45 57.64 41.29 -18.87 57.86 42.01 -17.66 57.75 3 0 10.65 -999 ? O2 FMT C 176 >GLY~C 148 40.40 -13.12 55.18 41.11 -13.05 54.73 40.76 -13.09 54.95 1 0 9.76 -999 ? O1 EDO C 174 >ILE~C 149 42.77 -10.52 51.74 43.33 -9.22 51.35 43.05 -9.87 51.54 3 0 8.20 -999 ? O1 EDO B 178 >LEU~C 150 44.35 -15.63 51.57 46.44 -15.04 51.14 45.40 -15.33 51.35 3 0 8.47 -999 ? C FMT C 180 >ARG~C 151 39.02 -19.27 53.96 36.51 -20.90 53.98 37.77 -20.09 53.97 2 0 7.98 -999 ? O1 EDO C 174 >HIS~C 152 36.81 -12.25 49.56 35.33 -11.25 48.45 36.07 -11.75 49.01 3 0 4.06 -999 ? C1 EDO C 174s >ASN~C 153 41.20 -14.54 46.76 41.25 -12.51 46.24 41.23 -13.52 46.50 2 0 -3.70 -999 ? C1 EDO B 176s >GLY~C 154 39.43 -18.80 47.29 40.06 -18.52 47.65 39.75 -18.66 47.47 1 0 5.58 -999 ? O1 EDO C 174 >VAL.C 155 42.63 -19.85 48.91 44.57 -18.96 49.20 43.60 -19.41 49.06 3 0 -3.97 -999 ? O1 FMT C 180s >GLU.C 156 40.69 -24.33 49.24 40.31 -26.24 48.44 40.50 -25.28 48.84 2 0 -4.61 -999 ? O1 FMT C 180s >VAL.C 157 43.11 -21.76 54.39 43.82 -19.71 54.12 43.46 -20.74 54.25 3 0 6.60 -999 ? C FMT C 180 >GLY~C 158 41.37 -22.91 57.53 42.11 -22.55 57.68 41.74 -22.73 57.61 1 0 6.61 -999 ? O2 FMT C 176 >LYS~C 159 41.44 -22.23 61.23 38.65 -20.42 64.80 40.05 -21.33 63.01 2 0 12.24 -999 ? O2 FMT C 176 >ASP~C 161 46.29 -22.18 57.98 45.97 -23.97 56.95 46.13 -23.07 57.46 2 0 -3.71 -999 ? O2 FMT C 176s >TYR~C 162 44.17 -17.64 62.64 43.79 -15.53 64.42 43.98 -16.59 63.53 3 0 9.48 -999 ? O2 EDO C 175 >LEU~C 163 45.27 -21.89 65.65 43.46 -21.22 66.74 44.37 -21.55 66.19 3 0 9.53 -999 ? O2 EDO C 175 >GLY~C 164 49.12 -23.37 64.15 48.43 -23.52 64.62 48.77 -23.44 64.38 1 0 7.89 -999 ? O2 FMT C 176 >ALA.C 165 50.00 -26.41 66.25 51.36 -27.08 66.18 50.68 -26.75 66.21 2 0 9.62 -999 ? O2 FMT C 176 >MET?C 166 48.69 -26.77 69.79 46.21 -24.71 70.39 47.45 -25.74 70.09 2 0 10.15 -999 ? O2 EDO C 175 >PRO.C 167 50.81 -25.89 73.58 50.72 -27.56 72.05 50.77 -26.73 72.81 3 0 8.87 -999 ? O1 FMT D 183 >TYR.C 168 47.57 -31.53 71.69 45.56 -30.45 70.18 46.56 -30.99 70.93 3 0 13.28 -999 ? O2 FMT C 176 >LYS.C 169 50.96 -33.17 76.20 51.82 -28.58 76.92 51.39 -30.87 76.56 2 0 6.30 -999 ? O1 FMT D 183 >ALA.C 170 50.46 -36.73 77.34 49.80 -37.54 76.21 50.13 -37.14 76.78 2 0 14.60 -999 ? O1 FMT D 183 >PRO.C 171 50.37 -39.69 80.52 51.83 -39.00 78.98 51.10 -39.35 79.75 3 0 15.48 -999 ? O1 FMT D 183 >ILE.C 172 56.38 -41.60 77.43 56.96 -41.34 76.09 56.67 -41.47 76.76 3 0 18.75 -999 ? O1 FMT D 183 >GLU.D -6 47.07 -18.28 96.93 46.35 -20.06 96.00 46.71 -19.17 96.46 2 0 5.87 -999 ? O1 FMT D 181 >ASN~D -5 51.04 -16.79 91.52 52.07 -15.67 90.00 51.55 -16.23 90.76 2 0 9.41 -999 ? O2 FMT D 181 >LEU~D -4 48.25 -11.78 93.44 47.20 -12.10 95.26 47.73 -11.94 94.35 3 0 5.13 -999 ? C FMT D 181 >TYR~D -3 52.46 -11.06 90.23 53.79 -10.30 92.54 53.12 -10.68 91.38 3 0 9.10 -999 ? O2 FMT D 181 >PHE~D -2 48.89 -16.96 86.68 47.74 -18.90 85.04 48.32 -17.93 85.86 3 0 7.34 -999 ? O2 FMT D 183 >GLN~D -1 45.16 -15.80 90.87 44.65 -15.65 92.92 44.90 -15.73 91.89 2 0 7.06 -999 ? O1 FMT D 181 >GLY~D 0 45.12 -10.74 87.87 45.45 -11.32 87.36 45.29 -11.03 87.61 1 0 9.31 -999 ? O1 FMT C 177 >MET?D 1 46.69 -11.00 84.43 48.78 -10.21 81.75 47.74 -10.61 83.09 2 0 7.69 -999 ? C2 EDO D 176 >LEU~D 2 44.52 -15.34 83.85 45.87 -16.18 82.40 45.19 -15.76 83.12 3 0 9.12 -999 ? C1 EDO D 176 >TYR~D 3 40.03 -11.01 86.35 37.64 -9.67 86.82 38.84 -10.34 86.59 3 0 6.26 -999 ? C FMT D 180 >ASP~D 4 43.60 -8.17 83.05 43.39 -7.11 84.88 43.49 -7.64 83.96 2 0 4.54 -999 ? O1 FMT C 177 >LEU~D 5 44.36 -12.01 79.36 46.47 -11.76 78.91 45.41 -11.89 79.13 3 0 -3.99 -999 ? C1 EDO D 176s >THR~D 6 39.99 -12.81 79.43 40.63 -14.70 80.28 40.31 -13.76 79.85 2 0 6.83 -999 ? O1 EDO D 176 >VAL~D 7 37.08 -11.56 81.58 36.34 -11.98 83.62 36.71 -11.77 82.60 3 0 5.07 -999 ? C FMT D 180 >VAL~D 8 37.96 -7.90 81.31 38.83 -6.54 82.78 38.39 -7.22 82.05 3 0 3.84 -999 ? O2 FMT D 180 >GLN~D 9 41.15 -7.47 75.90 41.08 -5.44 75.22 41.12 -6.45 75.56 2 0 -4.47 -999 ? O2 EDO D 176s >PHE~D 10 37.81 -12.54 76.25 39.78 -14.43 75.60 38.79 -13.49 75.93 3 0 -4.72 -999 ? O1 EDO D 176s >SER~D 11 34.14 -8.09 77.77 33.49 -9.06 79.95 33.82 -8.57 78.86 2 0 3.97 -999 ? C FMT D 180 >LYS~D 12 35.59 -4.88 76.30 40.47 -0.93 75.19 38.03 -2.90 75.75 2 0 7.09 -999 ? O2 FMT C 177 >MET?D 13 35.80 -6.54 72.91 38.71 -5.70 71.47 37.26 -6.12 72.19 2 0 6.76 -999 ? O2 EDO D 176 >LEU~D 14 31.67 -8.90 73.94 31.82 -11.09 73.63 31.75 -9.99 73.79 3 0 10.34 -999 ? C FMT D 180 >LYS~D 15 30.97 -4.36 73.96 31.49 -3.36 80.26 31.23 -3.86 77.11 2 0 5.61 -999 ? O2 FMT D 180 >ASN~D 16 34.44 -3.25 70.73 35.73 -2.15 72.04 35.08 -2.70 71.39 2 0 10.82 -999 ? O2 EDO D 176 >LEU~D 17 31.24 -7.19 69.04 30.99 -8.76 67.55 31.11 -7.97 68.29 3 0 13.55 -999 ? O1 EDO D 176 >ASN~D 18 27.53 -4.45 71.58 25.67 -5.32 72.11 26.60 -4.88 71.85 2 0 14.40 -999 ? C FMT D 180 >ALA~D 19 28.78 -0.90 69.15 29.91 -0.08 69.80 29.34 -0.49 69.48 2 0 15.86 -999 ? O1 FMT D 182 >ILE~D 20 30.87 -3.13 65.45 32.03 -3.76 64.89 31.45 -3.45 65.17 3 0 11.52 -999 ? O1 FMT D 182 >PHE~D 21 26.08 -5.74 65.18 27.03 -8.09 63.96 26.56 -6.91 64.57 3 0 13.29 -999 ? O2 EDO D 178 >ASP~D 22 25.28 1.29 67.04 24.89 0.55 68.99 25.08 0.92 68.01 2 0 16.99 -999 ? O1 FMT D 182 >LYS~D 23 26.95 1.36 62.82 32.11 4.64 63.95 29.53 3.00 63.38 2 0 10.59 -999 ? O2 FMT D 182 >ALA~D 24 25.53 -1.56 60.88 25.63 -3.05 61.24 25.58 -2.30 61.06 2 0 10.86 -999 ? O1 FMT D 182 >GLU~D 25 21.03 -1.65 63.82 19.84 -1.54 65.55 20.43 -1.60 64.69 2 0 17.66 -999 ? O1 FMT A 178 >ALA~D 26 22.71 3.12 60.72 23.75 4.01 61.31 23.23 3.56 61.02 2 0 12.18 -999 ? O2 FMT D 182 >PHE~D 27 25.40 0.31 55.90 25.77 -0.87 53.38 25.59 -0.28 54.64 3 0 6.65 -999 ? O1 EDO D 175 >ALA~D 28 21.16 -0.45 56.85 20.73 -1.61 57.73 20.95 -1.03 57.29 2 0 11.17 -999 ? O2 EDO D 175 >GLU~D 29 17.29 4.14 58.67 17.16 5.64 60.17 17.22 4.89 59.42 2 0 17.55 -999 ? O2 FMT D 182 >LEU~D 30 21.82 5.50 55.63 22.58 7.37 54.89 22.20 6.43 55.26 3 0 11.84 -999 ? O2 FMT D 182 >LYS~D 31 21.09 2.50 52.35 24.38 6.15 50.83 22.74 4.33 51.59 2 0 8.12 -999 ? O1 FMT B 182 >VAL.D 33 19.44 -2.75 53.25 21.52 -3.35 52.75 20.48 -3.05 53.00 3 0 8.26 -999 ? O2 EDO D 175 >MET?D 35 19.66 -6.26 58.41 22.05 -5.85 60.76 20.85 -6.06 59.58 2 0 11.03 -999 ? O1 FMT A 178 >ASP~D 36 17.57 -10.45 57.21 17.55 -12.51 57.01 17.56 -11.48 57.11 2 0 7.07 -999 ? O1 FMT A 178 >VAL~D 37 21.12 -9.49 54.32 21.01 -8.46 52.31 21.07 -8.97 53.31 3 0 -4.05 -999 ? O1 FMT A 178s >LEU~D 38 24.15 -7.06 57.23 24.77 -5.10 56.39 24.46 -6.08 56.81 3 0 8.18 -999 ? O2 EDO D 178 >LEU~D 39 22.41 -11.24 59.91 22.01 -10.16 61.71 22.21 -10.70 60.81 3 0 9.02 -999 ? O1 FMT A 178 >ASN~D 40 22.31 -14.10 55.66 20.98 -14.95 57.01 21.64 -14.52 56.34 2 0 4.95 -999 ? O2 FMT A 182 >SER.D 41 26.63 -12.32 54.66 25.76 -10.25 53.78 26.20 -11.29 54.22 2 0 -3.76 -999 ? C FMT A 178s >ARG.D 42 28.97 -17.33 52.88 27.02 -18.56 54.85 28.00 -17.94 53.86 2 0 -3.48 -999 ? CL CL D 174s >LEU.D 43 34.79 -13.29 54.04 35.15 -11.40 55.09 34.97 -12.35 54.56 3 0 -6.25 -999 ? O2 EDO D 178s >ALA.D 44 33.63 -16.91 51.24 34.93 -17.72 51.47 34.28 -17.32 51.35 2 0 -3.92 -999 ? O1 EDO C 174s >ALA.D 45 31.01 -19.43 50.05 30.94 -20.09 48.70 30.98 -19.76 49.37 2 0 5.08 -999 ? O2 EDO C 174 >ASP.D 46 32.72 -23.21 52.29 34.73 -22.84 51.76 33.72 -23.02 52.03 2 0 7.37 -999 ? C2 EDO D 179 >GLN.D 47 34.60 -18.08 56.84 36.05 -16.47 56.84 35.33 -17.27 56.84 2 0 9.02 -999 ? O2 EDO C 174 >PHE.D 48 30.93 -20.81 60.10 31.41 -23.47 60.68 31.17 -22.14 60.39 3 0 -4.87 -999 ? C1 EDO D 179s >ASN~D 49 26.84 -16.09 57.54 25.40 -16.84 58.89 26.12 -16.47 58.21 2 0 -3.56 -999 ? CL CL D 174s >LEU~D 50 27.55 -11.51 59.82 28.15 -9.65 60.67 27.85 -10.58 60.24 3 0 8.31 -999 ? O2 EDO D 178 >ILE~D 51 24.22 -15.07 62.33 22.78 -15.36 62.42 23.50 -15.21 62.38 3 0 7.27 -999 ? CL CL D 174 >ARG~D 52 27.22 -20.72 61.86 24.99 -22.61 62.78 26.10 -21.67 62.32 2 0 5.75 -999 ? CL CL D 174 >GLN~D 53 31.84 -14.57 61.40 33.43 -16.02 61.38 32.64 -15.30 61.39 2 0 8.35 -999 ? CL CL D 174 >VAL~D 54 29.10 -13.35 66.54 27.84 -11.60 66.59 28.47 -12.48 66.57 3 0 11.47 -999 ? CL CL D 174 >GLN~D 55 25.66 -17.09 67.03 24.42 -18.41 65.93 25.04 -17.75 66.48 2 0 8.42 -999 ? CL CL D 174 >ILE~D 56 32.21 -18.41 66.73 32.73 -19.24 65.77 32.47 -18.83 66.25 3 0 10.01 -999 ? CL CL D 174 >ALA~D 57 32.99 -14.87 69.47 32.86 -13.46 68.93 32.92 -14.17 69.20 2 0 11.77 -999 ? O1 EDO D 176 >CYH~D 58 30.52 -15.01 72.32 28.36 -13.26 71.78 29.44 -14.14 72.05 2 0 14.33 -999 ? C FMT D 180 >ASP~D 59 30.68 -19.86 72.21 28.67 -20.29 72.39 29.68 -20.08 72.30 2 0 14.18 -999 ? C1 EDO D 177 >THR~D 60 34.87 -18.34 72.68 36.34 -18.06 71.15 35.60 -18.20 71.92 2 0 10.37 -999 ? O1 EDO D 176 >ALA~D 61 34.81 -15.83 75.55 34.26 -14.44 75.44 34.54 -15.13 75.49 2 0 9.06 -999 ? O1 EDO D 176 >LYS~D 62 32.18 -17.66 77.65 27.20 -20.57 76.34 29.69 -19.11 76.99 2 0 10.63 -999 ? C1 EDO D 177 >VAL~D 63 33.47 -21.16 77.30 32.74 -22.81 76.04 33.10 -21.99 76.67 3 0 11.31 -999 ? C1 EDO D 177 >GLY~D 64 37.13 -20.06 77.36 36.54 -19.98 77.93 36.83 -20.02 77.64 1 0 11.03 -999 ? O1 EDO D 176 >VAL~D 65 36.69 -18.48 80.76 36.27 -16.48 81.49 36.48 -17.48 81.13 3 0 8.85 -999 ? C1 EDO D 177 >ALA~D 66 34.62 -21.41 82.00 33.33 -21.96 81.36 33.97 -21.69 81.68 2 0 7.84 -999 ? C1 EDO D 177 >ARG~D 67 37.74 -25.18 77.35 35.78 -27.26 76.16 36.76 -26.22 76.76 2 0 15.55 -999 ? C1 EDO D 177 >LEU~D 68 40.60 -20.33 82.10 42.07 -19.75 80.55 41.34 -20.04 81.33 3 0 10.96 -999 ? C FMT D 183 >THR~D 69 38.43 -21.50 85.85 37.03 -19.87 85.46 37.73 -20.69 85.65 2 0 7.08 -999 ? O2 EDO D 177 >GLY.D 70 37.27 -25.14 85.93 36.81 -24.49 85.87 37.04 -24.82 85.90 1 0 10.18 -999 ? O2 EDO D 177 >GLN.D 71 33.85 -22.46 87.59 33.36 -20.52 88.29 33.60 -21.49 87.94 2 0 -3.89 -999 ? O2 EDO D 177s >LEU.D 72 33.50 -26.65 81.54 33.66 -26.89 79.37 33.58 -26.77 80.45 3 0 11.85 -999 ? C1 EDO D 177 >GLU.D 73 30.02 -29.70 85.17 31.97 -29.92 84.33 30.99 -29.81 84.75 2 0 12.57 -999 ? C2 EDO D 177 >ALA.D 75 28.40 -22.46 81.77 29.44 -22.81 80.66 28.92 -22.64 81.22 2 0 7.79 -999 ? C1 EDO D 177 >PRO.D 76 25.60 -19.21 80.72 25.57 -21.50 80.79 25.58 -20.36 80.75 3 0 7.26 -999 ? C1 EDO D 177 >HIS.D 78 24.39 -18.68 74.91 25.02 -17.29 76.38 24.70 -17.98 75.65 3 0 11.57 -999 ? C1 EDO D 177 >SER.D 81 18.96 -20.25 67.13 17.99 -19.99 69.29 18.48 -20.12 68.21 2 0 14.34 -999 ? CL CL D 174 >GLU.D 82 20.50 -15.52 68.92 21.85 -16.88 69.75 21.18 -16.20 69.33 2 0 13.11 -999 ? CL CL D 174 >THR.D 83 18.25 -15.02 63.50 16.52 -16.25 63.17 17.38 -15.64 63.34 2 0 11.75 -999 ? O2 FMT A 182 >THR~D 84 17.80 -11.29 64.32 15.87 -11.24 65.30 16.83 -11.26 64.81 2 0 14.94 -999 ? O1 FMT A 178 >LEU~D 85 20.25 -7.17 64.85 21.91 -5.87 65.22 21.08 -6.52 65.04 3 0 14.44 -999 ? O1 FMT A 178 >ALA~D 86 18.00 -8.10 68.66 16.46 -7.90 68.76 17.23 -8.00 68.71 2 0 18.42 -999 ? O1 FMT A 178 >GLU~D 87 16.59 -13.04 68.83 15.79 -14.33 67.35 16.19 -13.68 68.09 2 0 15.54 -999 ? CL CL D 174 >LEU~D 88 23.06 -11.06 67.60 23.86 -12.38 66.15 23.46 -11.72 66.87 3 0 12.56 -999 ? CL CL D 174 >ARG~D 89 21.54 -4.90 69.99 23.28 -2.95 68.42 22.41 -3.92 69.20 2 0 17.61 -999 ? O1 FMT D 182 >GLN~D 90 18.21 -10.19 73.81 16.28 -11.18 73.69 17.24 -10.68 73.75 2 0 18.52 -999 ? O1 EDO D 177 >ARG~D 91 24.58 -15.98 71.46 25.27 -18.83 70.80 24.93 -17.40 71.13 2 0 12.92 -999 ? CL CL D 174 >ILE~D 92 26.61 -9.39 73.02 27.44 -8.59 72.18 27.02 -8.99 72.60 3 0 13.15 -999 ? C FMT D 180 >ALA~D 93 24.50 -9.14 77.01 23.12 -8.51 77.00 23.81 -8.82 77.00 2 0 12.62 -999 ? O1 FMT D 180 >SER~D 94 24.12 -12.60 78.44 23.54 -14.93 78.42 23.83 -13.76 78.43 2 0 9.63 -999 ? O1 EDO D 177 >VAL~D 95 27.84 -13.39 78.01 29.15 -14.27 76.47 28.50 -13.83 77.24 3 0 9.40 -999 ? O1 EDO D 177 >LEU~D 96 28.42 -8.62 79.03 29.50 -7.51 77.49 28.96 -8.07 78.26 3 0 7.44 -999 ? C FMT D 180 >THR~D 97 26.65 -10.79 82.54 24.51 -10.62 83.02 25.58 -10.70 82.78 2 0 7.70 -999 ? O1 EDO D 177 >TYR~D 98 28.98 -16.56 81.99 30.35 -18.88 82.65 29.67 -17.72 82.32 3 0 -3.98 -999 ? C1 EDO D 177s >LEU~D 99 32.39 -12.12 81.59 33.27 -13.33 79.97 32.83 -12.72 80.78 3 0 6.09 -999 ? C FMT D 180 >GLU~D 100 29.67 -8.22 84.62 27.92 -7.11 84.47 28.80 -7.66 84.55 2 0 5.44 -999 ? O1 FMT D 180 >GLY~D 101 30.29 -13.20 87.91 30.95 -13.03 87.58 30.62 -13.11 87.75 1 0 -3.50 -999 ? O1 EDO D 177s >PHE~D 102 34.13 -15.72 86.12 32.99 -17.92 84.89 33.56 -16.82 85.51 3 0 3.79 -999 ? O2 EDO D 177 >SER~D 103 36.87 -12.84 90.19 37.00 -14.13 92.25 36.94 -13.48 91.22 2 0 8.09 -999 ? O2 EDO D 177 >GLU~D 104 41.51 -10.67 89.89 40.39 -9.35 91.09 40.95 -10.01 90.49 2 0 9.83 -999 ? O2 FMT D 180 >ALA~D 105 40.59 -15.88 92.54 39.94 -15.82 93.96 40.26 -15.85 93.25 2 0 9.46 -999 ? O1 FMT D 181 >ASP~D 106 37.46 -17.62 89.17 35.76 -17.21 90.34 36.61 -17.41 89.75 2 0 5.33 -999 ? O2 EDO D 177 >PHE~D 107 41.34 -16.57 86.18 39.42 -15.96 84.26 40.38 -16.26 85.22 3 0 9.99 -999 ? O2 EDO D 177 >ALA~D 108 44.08 -19.49 90.96 43.56 -19.81 92.38 43.82 -19.65 91.67 2 0 9.19 -999 ? O1 FMT D 181 >ASN.D 109 44.14 -24.14 89.81 44.00 -24.15 91.93 44.07 -24.14 90.87 2 0 12.03 -999 ? O1 FMT D 181 >ALA.D 110 44.38 -21.76 85.67 43.87 -20.41 85.19 44.13 -21.08 85.43 2 0 8.83 -999 ? C FMT D 183 >ALA.D 111 48.12 -22.27 84.93 49.33 -21.77 85.75 48.72 -22.02 85.34 2 0 -4.44 -999 ? C FMT D 183s >THR.D 112 48.14 -26.01 85.60 48.86 -26.04 87.65 48.50 -26.03 86.62 2 0 6.31 -999 ? C FMT D 183 >ILE.D 113 43.26 -26.08 84.89 42.05 -25.55 84.43 42.65 -25.82 84.66 3 0 9.45 -999 ? C FMT D 183 >GLN^D 114 46.16 -31.04 83.20 46.89 -32.99 83.49 46.52 -32.01 83.35 2 0 10.45 -999 ? C FMT D 183 >ILE^D 115 42.12 -27.38 78.68 41.54 -26.16 78.55 41.83 -26.77 78.62 3 0 10.55 -999 ? O1 FMT D 183 >SER.D 116 41.20 -31.91 77.29 41.86 -34.22 77.21 41.53 -33.07 77.25 2 0 14.75 -999 ? O1 FMT D 183 >GLN.D 117 38.23 -31.26 73.52 36.28 -30.65 72.97 37.25 -30.96 73.25 2 0 18.08 -999 ? O2 FMT C 176 >PRO.D 118 34.88 -35.57 75.56 37.00 -35.97 74.92 35.94 -35.77 75.24 3 0 20.56 -999 ? O1 FMT D 183 >TRP.D 120 41.01 -33.47 71.29 42.19 -30.15 73.07 41.60 -31.81 72.18 3 0 15.38 -999 ? O2 FMT C 176 >GLN.D 121 41.71 -40.54 71.92 42.47 -41.94 70.49 42.09 -41.24 71.20 2 0 19.36 -999 ? O2 FMT C 176 >GLY.D 122 44.13 -38.12 77.20 44.22 -37.64 76.56 44.18 -37.88 76.88 1 0 16.54 -999 ? O1 FMT D 183 >LYS.D 123 46.29 -35.42 75.68 46.03 -34.79 69.27 46.16 -35.11 72.48 2 0 13.32 -999 ? O2 FMT C 176 >TYR.D 124 46.94 -32.23 79.39 49.38 -32.42 80.66 48.16 -32.33 80.02 3 0 9.16 -999 ? O1 FMT D 183 >LEU^D 125 46.33 -27.31 76.13 46.55 -27.08 74.05 46.44 -27.20 75.09 3 0 8.67 -999 ? O1 FMT D 183 >THR^D 126 47.42 -26.34 80.28 49.52 -25.81 80.54 48.47 -26.07 80.41 2 0 -2.92 -999 ? O1 FMT D 183s >GLY~D 127 44.99 -23.49 80.96 45.78 -23.47 80.75 45.39 -23.48 80.86 1 0 6.69 -999 ? O1 FMT D 183 >TYR~D 128 50.13 -19.87 80.84 51.97 -17.81 80.36 51.05 -18.84 80.60 3 0 5.14 -999 ? O2 FMT D 183 >GLU~D 129 50.56 -24.09 77.13 51.06 -26.13 77.50 50.81 -25.11 77.31 2 0 4.33 -999 ? O1 FMT D 183 >PHE~D 130 42.59 -23.17 76.39 39.96 -22.65 75.61 41.28 -22.91 76.00 3 0 10.92 -999 ? O2 EDO C 175 >ALA~D 131 44.44 -18.98 76.85 44.71 -18.31 78.17 44.57 -18.64 77.51 2 0 7.27 -999 ? C2 EDO C 175 >ILE~D 132 48.96 -17.83 75.40 50.27 -17.12 75.81 49.62 -17.47 75.61 3 0 -4.60 -999 ? C2 EDO C 175s >GLU~D 133 49.69 -20.97 72.60 51.15 -22.47 72.41 50.42 -21.72 72.50 2 0 8.50 -999 ? O2 EDO C 175 >HIS~D 134 42.26 -22.91 71.22 40.68 -23.89 70.25 41.47 -23.40 70.73 3 0 10.60 -999 ? O2 EDO C 175 >ALA~D 135 41.11 -18.60 73.22 40.73 -18.62 74.70 40.92 -18.61 73.96 2 0 8.11 -999 ? O1 EDO D 176 >ILE~D 136 44.05 -14.66 73.42 44.76 -13.76 74.26 44.40 -14.21 73.84 3 0 -3.48 -999 ? C2 EDO C 175s >PRO~D 137 45.41 -17.13 69.66 43.60 -15.81 69.67 44.51 -16.47 69.66 3 0 4.23 -999 ? O2 EDO C 175 >ASN~D 138 39.54 -18.45 68.96 40.02 -20.23 67.87 39.78 -19.34 68.41 2 0 10.18 -999 ? O2 EDO C 175 >LEU~D 139 38.46 -13.80 71.46 37.18 -12.07 71.80 37.82 -12.94 71.63 3 0 6.23 -999 ? O1 EDO D 176 >TYR~D 140 41.59 -10.45 69.38 41.78 -9.05 71.73 41.68 -9.75 70.56 3 0 -4.63 -999 ? O2 EDO D 176s >PHE~D 141 39.81 -16.02 63.19 39.26 -17.07 60.63 39.53 -16.54 61.91 3 0 13.09 -999 ? O2 EDO C 175 >HIS~D 142 35.57 -16.55 65.35 36.05 -18.40 64.47 35.81 -17.47 64.91 3 0 11.55 -999 ? CL CL D 174 >ILE~D 143 35.85 -9.73 67.26 35.52 -8.89 68.48 35.68 -9.31 67.87 3 0 10.03 -999 ? O1 EDO D 176 >THR~D 144 37.76 -9.35 63.15 39.95 -8.99 62.92 38.85 -9.17 63.04 2 0 12.14 -999 ? O2 EDO D 176 >THR~D 145 35.96 -11.60 60.64 36.16 -13.64 60.06 36.06 -12.62 60.35 2 0 10.83 -999 ? O2 EDO D 178 >ALA~D 146 32.66 -10.05 61.75 32.11 -10.10 63.18 32.38 -10.08 62.46 2 0 11.37 -999 ? O2 EDO D 178 >TYR~D 147 36.03 -4.79 61.68 37.26 -2.41 60.97 36.65 -3.60 61.33 3 0 8.44 -999 ? O1 FMT D 182 >GLY~D 148 35.37 -7.58 57.91 34.61 -7.61 58.15 34.99 -7.59 58.03 1 0 8.52 -999 ? O1 FMT D 182 >ILE~D 149 31.17 -9.90 57.33 30.45 -11.13 57.36 30.81 -10.52 57.34 3 0 5.39 -999 ? O2 EDO D 178 >LEU~D 150 30.16 -5.10 59.02 28.58 -5.59 60.38 29.37 -5.34 59.70 3 0 8.56 -999 ? O1 FMT D 182 >ARG~D 151 35.41 -1.13 56.64 38.15 0.16 56.64 36.78 -0.49 56.64 2 0 5.22 -999 ? O1 FMT D 182s >HIS~D 152 33.26 -7.66 51.60 33.37 -8.54 49.69 33.32 -8.10 50.64 3 0 4.66 -999 ? O2 EDO D 178s >ASN~D 153 28.47 -5.42 53.41 28.13 -7.42 52.73 28.30 -6.42 53.07 2 0 3.38 -999 ? O2 EDO D 178s >GLY.D 154 29.94 -0.92 53.00 29.91 -1.28 53.71 29.92 -1.10 53.36 1 0 3.55 -999 ? O1 EDO B 177s >VAL.D 155 29.48 -0.34 56.74 28.39 -1.42 58.34 28.93 -0.88 57.54 3 0 -5.61 -999 ? O1 FMT D 182s >GLU.D 156 31.16 4.30 56.28 30.51 6.27 55.81 30.83 5.29 56.05 2 0 5.39 -999 ? O2 FMT D 182 >VAL.D 157 33.52 0.77 60.78 32.60 -1.20 61.07 33.06 -0.21 60.92 3 0 6.60 -999 ? O1 FMT D 182 >GLY~D 158 37.10 1.67 61.51 36.73 1.25 62.13 36.91 1.46 61.82 1 0 8.22 -999 ? O1 FMT D 182 >LYS~D 159 39.92 0.51 63.73 44.68 -1.37 63.42 42.30 -0.43 63.58 2 0 13.07 -999 ? O2 EDO D 176 >ASP~D 161 34.46 0.67 65.43 33.88 2.57 64.70 34.17 1.62 65.07 2 0 10.70 -999 ? O1 FMT D 182 >TYR~D 162 39.00 -4.29 66.15 40.58 -6.53 66.59 39.79 -5.41 66.37 3 0 9.59 -999 ? O2 EDO D 176 >LEU~D 163 40.96 -0.50 69.44 42.84 -1.13 68.57 41.90 -0.82 69.01 3 0 9.66 -999 ? O2 EDO D 176 >GLY~D 164 37.24 0.78 71.60 38.08 0.98 71.44 37.66 0.88 71.52 1 0 11.93 -999 ? O2 EDO D 176 >ALA.D 165 38.27 3.42 74.15 37.33 4.00 75.19 37.80 3.71 74.67 2 0 11.58 -999 ? O2 FMT C 177 >MET?D 166 41.85 3.45 75.59 43.61 1.33 73.63 42.73 2.39 74.61 2 0 8.54 -999 ? O2 FMT C 177 >PRO.D 167 43.67 2.02 79.33 42.56 3.87 78.59 43.11 2.95 78.96 3 0 6.81 -999 ? O2 FMT C 177 >TYR.D 168 44.71 7.66 75.88 44.88 6.55 73.33 44.79 7.10 74.61 3 0 12.25 -999 ? O2 FMT C 177 >LYS.D 169 46.38 9.03 81.25 46.38 4.42 82.13 46.38 6.72 81.69 2 0 8.41 -999 ? O2 FMT C 177 >ALA.D 170 47.46 12.65 81.14 46.54 13.83 81.45 47.00 13.24 81.30 2 0 17.57 -999 ? O2 FMT C 177 >PRO.D 171 51.43 13.86 79.89 50.38 13.49 81.84 50.90 13.68 80.87 3 0 18.49 -999 ? O2 FMT C 177