REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 28-MAY-09 3HLZ COMPND UNCHARACTERIZED PROTEIN BT_1490; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES THETAIOTAOMICRON VPI-5482; SOURCE 3 ORGANISM_TAXID: 226186; SOURCE 4 GENE: BT_1480, NP_810393.1; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 15 8 HET MSE A 85 8 HET MSE A 217 8 HET MSE A 242 13 HET MSE B 1 8 HET MSE B 15 8 HET MSE B 85 8 HET MSE B 217 8 HET MSE B 242 13 HET GOL A 269 6 HET GOL A 270 6 HET GOL A 271 6 HET ACT A 272 4 HET ACT A 273 4 HET GOL B 269 6 HET ACT B 270 4 HET ACT B 271 4 HET CA B 272 1 SITE 1 AC1 7 ASN A 22 GLU A 23 ILE A 150 HOH A 280 SITE 1 AC2 7 ASN A 51 ALA A 52 ASN B 22 GLU B 23 SITE 1 AC3 5 ILE A 150 ASN A 154 TRP A 219 SER B 53 SITE 1 AC4 4 ARG A 227 VAL A 229 MSE A 242 HOH A 490 SITE 1 AC5 3 ILE A 239 ASP A 240 LYS A 243 SITE 1 AC6 8 MSE B 1 GLN B 2 ASN B 16 TYR B 17 SITE 1 AC7 4 LEU B 200 ARG B 227 VAL B 229 HOH B 433 SITE 1 AC8 4 THR B 238 ILE B 239 ASP B 240 LYS B 243 SITE 1 AC9 6 MSE B 1 GOL B 269 HOH B 377 HOH B 378 >MET?A 1 35.62 65.26 7.25 36.12 68.73 6.27 35.87 67.00 6.76 2 0 20.17 -999 ? O2 GOL A 269 >GLY.A 3 32.04 61.30 6.03 32.64 60.92 5.63 32.34 61.11 5.83 1 0 12.04 -999 ? O2 GOL A 269 >LYS^A 4 30.64 57.92 5.04 28.34 55.89 10.63 29.49 56.90 7.84 2 0 4.99 -999 ? C1 GOL A 269 >LYS^A 5 29.96 56.81 1.46 32.48 56.25 -4.17 31.22 56.53 -1.35 2 0 16.20 -999 ? O2 GOL A 269 >PHE^A 6 24.11 55.08 0.91 21.83 53.53 0.54 22.97 54.30 0.72 3 0 8.94 -999 ? O2 GOL A 269 >ILE^A 7 27.11 52.72 -3.50 28.15 52.51 -4.43 27.63 52.61 -3.96 3 0 13.75 -999 ? O2 GOL A 269 >SER.A 8 22.37 52.71 -3.54 21.47 53.54 -5.57 21.92 53.13 -4.55 2 0 15.27 -999 ? O2 GOL A 269 >PRO~A 9 19.46 49.47 -2.92 21.06 49.96 -4.35 20.26 49.71 -3.64 3 0 13.97 -999 ? O2 GOL A 269 >GLY~A 10 21.86 48.79 -8.34 22.26 49.27 -7.79 22.06 49.03 -8.06 1 0 13.60 -999 ? O ACT A 272 >ALA~A 11 24.37 51.58 -7.79 25.73 51.10 -8.32 25.05 51.34 -8.05 2 0 14.81 -999 ? O ACT A 272 >TRP.A 12 20.08 52.04 -10.21 16.22 52.57 -9.78 18.15 52.31 -9.99 3 0 15.68 -999 ? O3 GOL A 270 >PHE^A 13 21.51 57.39 -5.36 19.92 56.71 -3.15 20.71 57.05 -4.26 3 0 14.80 -999 ? O2 GOL A 269 >SER^A 14 26.15 57.55 -4.47 28.05 58.07 -5.80 27.10 57.81 -5.13 2 0 16.54 -999 ? O2 GOL A 269 >MET?A 15 26.60 60.22 -1.83 22.74 60.07 -0.11 24.67 60.14 -0.97 2 0 12.17 -999 ? O2 GOL A 269 >ASN^A 16 29.95 61.65 1.23 31.38 60.25 0.50 30.67 60.95 0.86 2 0 13.64 -999 ? O2 GOL A 269 >TYR^A 17 25.70 59.61 5.27 25.88 56.97 6.24 25.79 58.29 5.75 3 0 6.86 -999 ? O2 GOL A 269 >PRO.A 18 26.60 64.50 7.97 27.74 62.68 7.48 27.17 63.59 7.73 3 0 11.42 -999 ? O2 GOL A 269 >SER.A 19 30.09 60.09 10.01 32.35 60.03 9.19 31.22 60.06 9.60 2 0 10.87 -999 ? O2 GOL A 269 >ASP.A 20 27.99 61.91 13.97 29.88 62.33 14.83 28.93 62.12 14.40 2 0 11.86 -999 ? C1 GOL A 269 >TRP.A 21 24.11 62.51 10.96 22.58 63.83 7.57 23.35 63.17 9.27 3 0 10.58 -999 ? O2 GOL A 269 >ASN^A 22 23.35 55.15 12.33 24.98 55.07 13.73 24.17 55.11 13.03 2 0 -3.98 -999 ? C1 GOL A 269s >GLU^A 23 20.63 53.35 6.32 21.15 52.01 4.81 20.89 52.68 5.56 2 0 -5.64 -999 ? O2 GOL A 269s >PHE^A 24 18.11 54.38 11.87 19.94 54.83 13.93 19.02 54.61 12.90 3 0 4.62 -999 ? O3 GOL A 269 >GLU.A 25 12.97 49.66 7.66 13.80 49.08 5.81 13.38 49.37 6.73 2 0 10.75 -999 ? C3 GOL A 269 >ASP.A 26 13.16 54.99 5.27 12.04 56.79 5.27 12.60 55.89 5.27 2 0 13.16 -999 ? O3 GOL A 269 >GLY.A 27 10.51 51.30 3.81 11.26 51.50 3.63 10.88 51.40 3.72 1 0 14.30 -999 ? O3 GOL A 269 >GLU.A 28 8.27 50.21 -0.62 6.61 49.14 -1.51 7.44 49.67 -1.06 2 0 20.68 -999 ? C3 GOL A 269 >GLY.A 29 12.84 52.38 -2.04 12.85 52.51 -1.29 12.84 52.44 -1.66 1 0 16.24 -999 ? O2 GOL A 269 >SER^A 30 13.77 55.02 0.55 13.00 56.96 1.73 13.38 55.99 1.14 2 0 14.37 -999 ? O2 GOL A 269 >PHE^A 31 18.01 54.37 0.95 17.80 52.44 -1.01 17.91 53.41 -0.03 3 0 11.45 -999 ? O2 GOL A 269 >LEU^A 32 15.68 56.85 7.14 14.91 57.87 8.91 15.30 57.36 8.02 3 0 9.72 -999 ? O3 GOL A 269 >PHE^A 33 21.22 58.08 6.05 21.60 56.35 3.88 21.41 57.21 4.97 3 0 7.02 -999 ? O2 GOL A 269 >TYR^A 34 18.25 59.47 12.77 17.08 57.37 14.14 17.66 58.42 13.45 3 0 8.35 -999 ? O3 GOL A 269 >ASN.A 35 23.13 62.15 14.82 24.66 62.04 16.30 23.89 62.09 15.56 2 0 11.31 -999 ? C1 GOL A 269 >PRO.A 36 22.60 56.91 16.51 21.44 58.79 16.64 22.02 57.85 16.58 3 0 7.81 -999 ? O3 GOL A 269 >ASP.A 37 24.68 60.12 19.86 25.52 61.00 21.55 25.10 60.56 20.70 2 0 13.67 -999 ? C1 GOL A 269 >VAL.A 38 22.57 63.91 19.52 23.64 65.50 20.58 23.10 64.71 20.05 3 0 15.39 -999 ? O3 GOL A 269 >TRP.A 39 17.75 63.04 14.94 14.60 65.33 14.86 16.17 64.19 14.90 3 0 14.23 -999 ? O3 GOL A 269 >THR.A 40 20.27 66.97 14.27 22.38 66.65 13.87 21.33 66.81 14.07 2 0 14.84 -999 ? O2 GOL A 269 >GLY.A 41 17.44 65.95 11.89 17.94 65.30 12.07 17.69 65.63 11.98 1 0 14.95 -999 ? O3 GOL A 269 >ASN^A 42 14.84 62.44 9.95 14.59 61.66 11.87 14.71 62.05 10.91 2 0 12.58 -999 ? O3 GOL A 269 >PHE^A 43 19.46 63.23 4.43 20.02 63.56 1.69 19.74 63.39 3.06 3 0 13.31 -999 ? O2 GOL A 269 >ARG^A 44 12.31 60.14 5.21 11.52 60.38 8.22 11.91 60.26 6.71 2 0 14.28 -999 ? O3 GOL A 269 >ILE^A 45 17.97 60.21 -0.48 19.14 59.95 -1.18 18.56 60.08 -0.83 3 0 13.92 -999 ? O2 GOL A 269 >SER^A 46 14.56 58.07 -2.65 12.65 57.64 -1.21 13.60 57.86 -1.93 2 0 16.58 -999 ? O2 GOL A 269 >ALA^A 47 15.27 57.58 -6.35 16.72 57.28 -6.81 15.99 57.43 -6.58 2 0 17.06 -999 ? O3 GOL A 270 >PHE^A 48 10.65 55.96 -9.64 8.81 54.27 -10.83 9.73 55.11 -10.23 3 0 13.04 -999 ? O3 GOL A 270 >LYS^A 49 13.69 55.76 -12.90 19.30 53.24 -13.63 16.49 54.50 -13.27 2 0 13.16 -999 ? O3 GOL A 270 >GLY.A 50 11.21 56.35 -15.68 11.98 56.49 -15.96 11.60 56.42 -15.82 1 0 7.38 -999 ? O3 GOL A 270 >ASN.A 51 9.82 58.18 -19.96 9.34 60.18 -19.49 9.58 59.18 -19.73 2 0 -3.76 -999 ? O1 GOL A 270s >ALA.A 52 13.79 59.65 -21.00 13.95 59.75 -22.51 13.87 59.70 -21.76 2 0 -3.47 -999 ? O3 GOL A 270s >SER~A 53 12.63 63.03 -19.55 10.38 63.30 -20.47 11.50 63.16 -20.01 2 0 5.66 -999 ? O1 GOL A 270 >TYR~A 54 11.05 59.92 -14.43 9.50 59.13 -12.31 10.28 59.52 -13.37 3 0 9.60 -999 ? O1 GOL A 270 >GLY~A 55 14.32 63.78 -14.05 13.79 64.09 -14.62 14.05 63.93 -14.34 1 0 11.19 -999 ? O3 GOL A 270 >LYS~A 56 13.69 67.22 -15.57 16.54 69.60 -20.51 15.12 68.41 -18.04 2 0 12.91 -999 ? C3 GOL A 270 >ASP~A 57 9.22 65.29 -16.31 9.16 65.37 -18.41 9.19 65.33 -17.36 2 0 7.94 -999 ? O1 GOL A 270 >ALA~A 58 10.01 65.80 -11.88 10.86 64.71 -11.20 10.44 65.26 -11.54 2 0 13.22 -999 ? O1 GOL A 270 >ILE~A 59 13.06 69.65 -11.79 14.40 70.04 -11.77 13.73 69.85 -11.78 3 0 16.59 -999 ? O1 GOL A 270 >ARG~A 60 10.13 72.13 -16.89 12.40 71.95 -18.98 11.27 72.04 -17.94 2 0 14.26 -999 ? C3 GOL A 270 >GLN~A 61 4.84 67.21 -10.90 3.02 67.71 -11.88 3.93 67.46 -11.39 2 0 14.71 -999 ? O1 GOL A 270 >GLU~A 62 8.68 70.30 -6.12 7.25 69.63 -4.76 7.96 69.96 -5.44 2 0 20.87 -999 ? O1 GOL A 270 >LEU~A 63 8.74 74.41 -10.41 10.78 74.82 -9.93 9.76 74.62 -10.17 3 0 20.23 -999 ? O1 GOL A 270 >LYS~A 64 4.33 73.86 -10.98 2.25 69.62 -14.25 3.29 71.74 -12.62 2 0 14.73 -999 ? O1 GOL A 270 >GLU~A 65 3.46 70.20 -6.93 3.17 68.26 -6.16 3.32 69.23 -6.55 2 0 19.50 -999 ? O1 GOL A 270 >ASN~A 66 5.21 73.05 -4.62 5.65 73.59 -2.63 5.43 73.32 -3.62 2 0 24.94 -999 ? O1 GOL A 270 >ASP.A 67 2.73 78.52 -5.16 1.28 78.27 -6.67 2.01 78.40 -5.92 2 0 25.97 -999 ? O1 GOL A 270 >SER.A 68 6.37 77.77 -2.38 5.94 76.04 -0.77 6.15 76.90 -1.58 2 0 27.87 -999 ? O1 GOL A 270 >ALA.A 69 9.07 75.82 -4.23 8.88 74.53 -5.02 8.98 75.17 -4.63 2 0 23.62 -999 ? O1 GOL A 270 >SER^A 70 11.92 77.62 -5.88 13.31 78.70 -4.32 12.61 78.16 -5.10 2 0 27.59 -999 ? O1 GOL A 270 >LEU^A 71 14.77 76.63 -9.55 15.39 75.21 -11.01 15.08 75.92 -10.28 3 0 22.35 -999 ? O1 GOL A 270 >VAL^A 72 18.10 76.31 -6.28 17.42 75.99 -4.21 17.76 76.15 -5.24 3 0 26.36 -999 ? O3 GOL A 270 >LYS^A 73 21.44 74.86 -7.41 23.01 72.89 -12.35 22.23 73.88 -9.88 2 0 21.96 -999 ? O3 GOL A 270 >ILE^A 74 22.47 71.70 -4.02 21.93 71.57 -2.62 22.20 71.63 -3.32 3 0 22.96 -999 ? O2 GOL A 269 >GLY.A 75 26.45 70.99 -6.59 25.77 71.40 -6.91 26.11 71.19 -6.75 1 0 24.42 -999 ? O2 GOL A 269 >THR.A 76 25.44 69.89 -10.09 26.46 68.00 -10.53 25.95 68.94 -10.31 2 0 22.21 -999 ? O3 GOL A 270 >TRP^A 77 23.12 67.12 -7.18 21.88 64.49 -9.78 22.50 65.80 -8.48 3 0 20.06 -999 ? O3 GOL A 270 >ASP^A 78 18.38 72.22 -11.43 19.75 73.21 -12.65 19.06 72.71 -12.04 2 0 20.46 -999 ? O3 GOL A 270 >CYH^A 79 16.58 71.41 -7.07 18.68 70.15 -5.72 17.63 70.78 -6.40 2 0 22.51 -999 ? O3 GOL A 270 >ALA^A 80 12.96 72.39 -6.55 11.76 71.77 -7.28 12.36 72.08 -6.92 2 0 20.48 -999 ? O1 GOL A 270 >TYR^A 81 14.72 74.25 -1.06 14.91 74.68 1.65 14.82 74.47 0.30 3 0 25.50 -999 ? O2 GOL A 269 >SER^A 82 10.59 74.03 -0.36 9.02 72.23 -0.79 9.81 73.13 -0.58 2 0 25.64 -999 ? O1 GOL A 270 >GLU^A 84 4.47 73.01 5.28 3.03 72.53 3.83 3.75 72.77 4.55 2 0 29.41 -999 ? O3 GOL A 269 >MET?A 85 6.34 73.61 9.22 5.80 76.25 12.52 6.07 74.93 10.87 2 0 29.56 -999 ? O3 GOL A 269 >PHE^A 86 5.31 68.78 10.47 7.35 66.96 10.82 6.33 67.87 10.64 3 0 22.76 -999 ? O3 GOL A 269 >GLN^A 87 2.63 70.81 16.78 1.05 71.91 17.69 1.84 71.36 17.24 2 0 29.98 -999 ? O3 GOL A 269 >GLU.A 89 3.90 62.90 19.44 5.43 61.56 20.05 4.66 62.23 19.74 2 0 21.39 -999 ? O3 GOL A 269 >GLY.A 90 3.19 69.09 20.46 3.73 68.80 19.95 3.46 68.95 20.21 1 0 27.36 -999 ? O3 GOL A 269 >THR^A 91 6.59 69.76 18.97 8.38 68.77 19.64 7.48 69.26 19.31 2 0 23.45 -999 ? O3 GOL A 269 >TYR^A 92 5.86 73.93 16.52 3.33 74.78 17.29 4.60 74.35 16.90 3 0 29.22 -999 ? O3 GOL A 269 >TYR^A 93 9.32 68.37 14.06 9.41 66.81 16.37 9.37 67.59 15.22 3 0 20.80 -999 ? O3 GOL A 269 >THR^A 94 10.38 71.93 9.66 11.11 73.91 9.13 10.74 72.92 9.39 2 0 24.92 -999 ? O3 GOL A 269 >SER^A 95 10.37 69.55 6.72 9.11 67.58 7.28 9.74 68.57 7.00 2 0 21.08 -999 ? O3 GOL A 269 >HIS^A 96 14.47 71.82 5.23 14.79 73.38 6.60 14.63 72.60 5.92 3 0 22.48 -999 ? O2 GOL A 269 >LEU^A 97 10.66 68.88 0.17 9.74 67.34 -1.05 10.20 68.11 -0.44 3 0 23.17 -999 ? O2 GOL A 269 >TRP^A 98 17.15 71.14 -1.76 17.12 70.04 2.04 17.13 70.59 0.14 3 0 21.45 -999 ? O2 GOL A 269 >ILE^A 99 11.79 67.50 -6.36 11.22 66.24 -6.20 11.51 66.87 -6.28 3 0 18.59 -999 ? O1 GOL A 270 >THR^A 100 15.90 66.94 -8.50 18.10 67.02 -8.21 17.00 66.98 -8.36 2 0 18.73 -999 ? O3 GOL A 270 >GLY^A 101 16.91 64.64 -11.30 17.33 65.36 -11.41 17.12 65.00 -11.36 1 0 14.69 -999 ? O3 GOL A 270 >THR^A 102 18.77 64.18 -14.56 20.93 63.87 -14.70 19.85 64.03 -14.63 2 0 14.18 -999 ? O3 GOL A 270 >GLY.A 103 17.97 62.12 -17.63 17.51 62.32 -16.95 17.74 62.22 -17.29 1 0 9.68 -999 ? O3 GOL A 270 >ASN.A 104 15.76 57.86 -17.36 17.42 56.67 -16.70 16.59 57.27 -17.03 2 0 8.90 -999 ? O3 GOL A 270 >ILE^A 105 17.62 58.86 -12.34 18.72 58.67 -11.49 18.17 58.77 -11.92 3 0 13.10 -999 ? O3 GOL A 270 >ALA^A 106 14.49 61.61 -10.26 12.96 61.85 -10.39 13.73 61.73 -10.32 2 0 13.31 -999 ? O3 GOL A 270 >PHE^A 107 17.87 61.82 -6.96 19.86 60.42 -8.24 18.86 61.12 -7.60 3 0 17.49 -999 ? O3 GOL A 270 >GLU^A 108 11.11 63.30 -2.32 9.05 62.65 -2.28 10.08 62.97 -2.30 2 0 20.72 -999 ? O1 GOL A 270 >CYH^A 109 15.39 64.36 -0.71 17.72 65.02 0.25 16.55 64.69 -0.23 2 0 16.76 -999 ? O2 GOL A 269 >SER^A 110 14.07 65.55 2.63 12.67 63.75 3.42 13.37 64.65 3.02 2 0 17.21 -999 ? O2 GOL A 269 >PHE^A 111 17.60 67.53 6.93 19.54 67.44 8.95 18.57 67.48 7.94 3 0 16.00 -999 ? O2 GOL A 269 >THR^A 112 13.08 67.04 9.02 11.24 66.03 9.00 12.16 66.53 9.01 2 0 18.26 -999 ? O3 GOL A 269 >VAL^A 113 14.52 69.08 11.85 15.73 70.36 10.41 15.12 69.72 11.13 3 0 19.31 -999 ? O3 GOL A 269 >PRO^A 114 15.07 69.76 16.19 13.68 70.39 14.54 14.38 70.08 15.37 3 0 20.29 -999 ? O3 GOL A 269 >LYS.A 115 12.01 74.30 14.22 7.70 78.92 14.95 9.86 76.61 14.58 2 0 31.01 -999 ? O3 GOL A 269 >GLY.A 116 15.06 76.60 13.86 15.11 75.83 13.58 15.09 76.21 13.72 1 0 25.91 -999 ? O3 GOL A 269 >GLY.A 117 17.51 73.78 13.15 17.21 74.28 12.59 17.36 74.03 12.87 1 0 22.51 -999 ? O3 GOL A 269 >SER.A 118 20.15 74.09 10.48 22.32 74.14 9.55 21.23 74.11 10.02 2 0 21.59 -999 ? O2 GOL A 269 >ALA~A 119 19.55 72.36 7.13 18.43 72.82 6.14 18.99 72.59 6.63 2 0 21.28 -999 ? O2 GOL A 269 >LYS~A 120 23.20 72.70 6.09 22.91 77.10 3.51 23.05 74.90 4.80 2 0 25.19 -999 ? O2 GOL A 269 >GLU~A 121 24.67 68.43 8.93 23.88 67.43 10.65 24.27 67.93 9.79 2 0 14.85 -999 ? O2 GOL A 269 >ALA~A 122 21.40 67.98 4.16 19.88 68.19 4.38 20.64 68.08 4.27 2 0 16.94 -999 ? O2 GOL A 269 >GLU~A 123 21.21 72.64 1.92 21.23 74.76 2.10 21.22 73.70 2.01 2 0 23.50 -999 ? O2 GOL A 269 >GLU~A 124 27.23 70.86 3.45 28.15 71.40 5.29 27.69 71.13 4.37 2 0 19.57 -999 ? O2 GOL A 269 >VAL~A 125 24.87 65.63 1.29 23.94 64.04 2.44 24.41 64.83 1.86 3 0 14.33 -999 ? O2 GOL A 269 >ILE~A 126 21.74 67.57 -1.90 20.46 67.89 -2.05 21.10 67.73 -1.97 3 0 19.17 -999 ? O2 GOL A 269 >ALA~A 127 26.13 68.44 -3.17 26.91 69.54 -2.43 26.52 68.99 -2.80 2 0 20.77 -999 ? O2 GOL A 269 >THR~A 128 27.91 65.04 -3.04 28.11 64.37 -0.99 28.01 64.71 -2.02 2 0 16.10 -999 ? O2 GOL A 269 >LEU~A 129 23.59 63.58 -4.76 21.86 62.34 -5.09 22.72 62.96 -4.93 3 0 17.73 -999 ? O2 GOL A 269 >GLU^A 130 28.45 62.02 -7.82 30.44 61.30 -8.08 29.45 61.66 -7.95 2 0 20.42 -999 ? O2 GOL A 269 >ALA^A 131 23.84 59.46 -10.51 22.66 60.02 -11.27 23.25 59.74 -10.89 2 0 16.55 -999 ? O3 GOL A 270 >ARG.A 132 27.54 54.23 -9.63 29.79 53.16 -7.82 28.66 53.70 -8.73 2 0 16.87 -999 ? O ACT A 272 >GLU.A 134 22.97 52.03 -16.10 21.25 50.83 -16.39 22.11 51.43 -16.24 2 0 13.89 -999 ? O3 GOL A 270 >GLY.A 135 27.84 52.15 -19.51 27.98 52.45 -18.75 27.91 52.30 -19.13 1 0 17.94 -999 ? O3 GOL A 270 >TYR.A 138 30.99 53.47 -11.40 29.70 55.59 -12.73 30.35 54.53 -12.06 3 0 19.45 -999 ? O ACT A 272 >PRO.A 139 37.02 51.78 -10.43 35.24 50.46 -10.09 36.13 51.12 -10.26 3 0 17.78 -999 ? O ACT A 272 >ALA.A 140 34.86 47.53 -6.95 35.40 46.12 -6.76 35.13 46.82 -6.86 2 0 12.61 -999 ? O ACT A 272 >GLU^A 141 33.22 51.24 -4.11 33.17 53.33 -4.57 33.19 52.29 -4.34 2 0 16.51 -999 ? O2 GOL A 269 >LEU^A 142 35.17 48.22 1.04 35.93 46.17 1.08 35.55 47.19 1.06 3 0 11.38 -999 ? CH3 ACT A 273 >ILE^A 143 30.53 51.71 0.94 29.55 51.78 -0.17 30.04 51.74 0.39 3 0 10.68 -999 ? O2 GOL A 269 >PRO^A 144 30.95 53.56 5.38 30.61 51.44 4.67 30.78 52.50 5.02 3 0 7.75 -999 ? O2 GOL A 269 >VAL.A 145 27.88 48.36 5.62 27.40 46.75 7.05 27.64 47.55 6.33 3 0 5.96 -999 ? O3 GOL A 271 >ARG~A 146 24.39 49.90 0.52 23.69 48.06 -1.85 24.04 48.98 -0.67 2 0 11.77 -999 ? OXT ACT A 272 >LEU~A 147 20.15 49.29 6.57 18.64 49.05 8.11 19.39 49.17 7.34 3 0 5.38 -999 ? C3 GOL A 269 >SER~A 148 20.37 45.93 3.51 21.51 46.74 1.48 20.94 46.33 2.50 2 0 10.28 -999 ? O2 GOL A 269 >GLU~A 149 24.96 44.07 2.12 24.05 45.66 1.10 24.51 44.86 1.61 2 0 10.25 -999 ? OXT ACT A 272 >ILE~A 150 22.80 45.48 8.76 23.08 46.46 9.77 22.94 45.97 9.27 3 0 4.00 -999 ? C2 GOL A 271s >TYR~A 151 17.85 44.01 7.14 16.35 46.20 7.97 17.10 45.10 7.55 3 0 9.00 -999 ? C3 GOL A 269 >GLN~A 152 21.30 40.35 3.02 22.21 41.07 1.22 21.75 40.71 2.12 2 0 7.24 -999 ? OXT ACT A 272 >ILE~A 153 25.15 40.35 8.56 26.38 41.04 8.75 25.77 40.69 8.66 3 0 4.64 -999 ? C3 GOL A 271 >ASN~A 154 20.84 39.84 11.39 21.97 41.07 12.73 21.40 40.46 12.06 2 0 -2.98 -999 ? O1 GOL A 271s >GLU~A 155 17.59 37.84 7.74 16.81 38.84 6.05 17.20 38.34 6.90 2 0 11.30 -999 ? O1 GOL A 271 >GLY~A 156 22.38 34.20 7.77 22.15 34.49 8.54 22.27 34.34 8.15 1 0 10.24 -999 ? O1 GOL A 271 >TYR~A 157 24.66 34.98 13.50 25.76 34.40 16.02 25.21 34.69 14.76 3 0 7.85 -999 ? O1 GOL A 271 >GLU~A 158 18.99 35.46 13.47 17.59 37.02 13.07 18.29 36.24 13.27 2 0 8.79 -999 ? O1 GOL A 271 >TRP~A 159 18.17 28.81 7.71 21.23 26.59 6.75 19.70 27.70 7.23 3 0 14.95 -999 ? OXT ACT A 272 >VAL~A 160 22.86 28.83 11.31 24.95 28.84 10.69 23.90 28.83 11.00 3 0 13.82 -999 ? O1 GOL A 271 >VAL~A 161 21.87 29.26 14.94 21.95 30.88 16.37 21.91 30.07 15.66 3 0 12.80 -999 ? O1 GOL A 271 >SER~A 162 18.50 27.67 14.27 16.88 29.40 13.99 17.69 28.53 14.13 2 0 15.09 -999 ? O1 GOL A 271 >THR~A 163 20.06 24.88 12.24 20.56 24.71 10.16 20.31 24.80 11.20 2 0 18.45 -999 ? O1 GOL A 271 >VAL~A 164 22.54 24.03 15.03 24.48 24.77 15.67 23.51 24.40 15.35 3 0 18.13 -999 ? O1 GOL A 271 >GLN~A 166 15.81 23.28 14.27 15.46 24.55 12.61 15.64 23.91 13.44 2 0 20.05 -999 ? O1 GOL A 271 >GLU~A 167 20.35 19.99 11.78 18.70 18.73 11.40 19.53 19.36 11.59 2 0 24.01 -999 ? CH3 ACT A 272 >LEU~A 168 23.79 19.90 17.11 25.19 19.63 15.43 24.49 19.76 16.27 3 0 22.82 -999 ? O1 GOL A 271 >LYS~A 169 20.41 20.41 20.14 15.91 18.14 17.98 18.16 19.27 19.06 2 0 26.14 -999 ? O1 GOL A 271 >LYS.A 170 23.21 22.84 20.90 28.06 19.14 19.51 25.64 20.99 20.20 2 0 24.30 -999 ? O1 GOL A 271 >ASP.A 171 23.18 27.23 22.98 25.02 27.18 24.10 24.10 27.21 23.54 2 0 18.56 -999 ? O1 GOL A 271 >PHE.A 172 25.87 29.25 17.25 27.76 29.55 15.20 26.81 29.40 16.23 3 0 13.50 -999 ? O1 GOL A 271 >GLN.A 173 28.01 31.40 23.46 29.61 31.22 24.85 28.81 31.31 24.16 2 0 16.74 -999 ? O1 GOL A 271 >GLY.A 174 29.33 33.08 17.93 29.67 32.75 18.60 29.50 32.91 18.27 1 0 11.40 -999 ? O1 GOL A 271 >VAL~A 175 32.69 32.03 19.35 32.18 31.81 21.47 32.44 31.92 20.41 3 0 14.85 -999 ? O1 GOL A 271 >GLU~A 176 38.03 29.47 17.55 40.03 30.04 17.93 39.03 29.75 17.74 2 0 16.61 -999 ? OXT ACT A 273 >GLU~A 177 35.52 26.99 22.27 36.05 29.01 22.73 35.78 28.00 22.50 2 0 19.95 -999 ? O1 GOL A 271 >ASP~A 178 30.23 28.23 17.78 29.43 28.69 19.70 29.83 28.46 18.74 2 0 15.83 -999 ? O1 GOL A 271 >LEU~A 179 34.53 26.75 14.23 35.33 28.67 13.64 34.93 27.71 13.93 3 0 13.72 -999 ? OXT ACT A 273 >GLU~A 180 33.31 20.53 16.61 34.33 19.74 18.27 33.82 20.14 17.44 2 0 21.87 -999 ? OXT ACT A 273 >LYS~A 181 29.11 22.91 15.54 27.83 25.69 21.15 28.47 24.30 18.35 2 0 18.68 -999 ? O1 GOL A 271 >ILE~A 182 29.71 25.65 11.52 29.61 27.04 11.00 29.66 26.35 11.26 3 0 14.32 -999 ? OXT ACT A 273 >GLN~A 183 33.33 20.16 10.43 33.69 20.90 8.46 33.51 20.53 9.44 2 0 15.11 -999 ? OXT ACT A 273 >GLN~A 184 29.74 18.46 14.88 29.74 18.76 17.01 29.74 18.61 15.94 2 0 22.75 -999 ? OXT ACT A 273 >VAL~A 185 25.88 20.43 10.70 24.75 22.32 10.86 25.31 21.38 10.78 3 0 19.60 -999 ? OXT ACT A 273 >ILE~A 186 29.05 20.91 7.01 29.86 21.80 6.27 29.46 21.36 6.64 3 0 15.69 -999 ? OXT ACT A 273 >ASP~A 187 30.06 16.27 9.07 31.96 17.12 8.68 31.01 16.70 8.88 2 0 18.99 -999 ? OXT ACT A 273 >SER~A 188 25.51 15.53 8.98 23.94 17.27 9.73 24.72 16.40 9.35 2 0 22.76 -999 ? CH3 ACT A 272 >GLY.A 189 24.29 16.26 5.46 24.06 16.72 6.08 24.17 16.49 5.77 1 0 21.61 -999 ? CH3 ACT A 272 >ILE.A 191 23.96 22.38 4.01 24.22 23.91 4.44 24.09 23.15 4.22 3 0 15.02 -999 ? CH3 ACT A 272 >SER.A 192 21.72 20.60 0.36 20.20 22.16 -0.64 20.96 21.38 -0.14 2 0 15.56 -999 ? OXT ACT A 272 >PRO.A 193 24.20 18.69 -2.58 24.16 20.66 -1.54 24.18 19.68 -2.06 3 0 16.74 -999 ? CH3 ACT A 272 >LYS~A 196 23.71 28.46 -2.45 26.01 32.98 -6.33 24.86 30.72 -4.39 2 0 4.27 -999 ? O ACT A 272 >ASP~A 197 20.53 31.31 0.07 18.91 29.93 0.57 19.72 30.62 0.32 2 0 10.12 -999 ? OXT ACT A 272 >GLU~A 198 20.41 26.82 3.05 19.56 24.90 3.19 19.98 25.86 3.12 2 0 14.61 -999 ? OXT ACT A 272 >TRP~A 199 25.80 25.28 -0.02 27.80 23.09 2.54 26.80 24.18 1.26 3 0 12.49 -999 ? CH3 ACT A 272 >LEU~A 200 25.49 32.77 1.25 25.93 33.31 -0.77 25.71 33.04 0.24 3 0 4.59 -999 ? CH3 ACT A 272 >ALA~A 201 24.69 31.74 5.52 23.31 31.16 5.84 24.00 31.45 5.68 2 0 10.70 -999 ? CH3 ACT A 272 >ILE~A 202 27.82 27.99 6.06 27.93 26.95 7.14 27.87 27.47 6.60 3 0 12.47 -999 ? OXT ACT A 273 >GLY~A 203 30.15 31.73 5.40 29.48 31.93 5.85 29.82 31.83 5.63 1 0 8.36 -999 ? OXT ACT A 273 >ILE~A 204 26.97 35.22 6.64 25.97 36.15 6.26 26.47 35.69 6.45 3 0 9.14 -999 ? CH3 ACT A 272 >THR~A 205 28.33 33.00 10.27 26.86 31.76 11.23 27.60 32.38 10.75 2 0 11.14 -999 ? O1 GOL A 271 >VAL~A 206 32.06 32.13 10.09 33.30 30.63 9.11 32.68 31.38 9.60 3 0 9.34 -999 ? OXT ACT A 273 >CYH~A 207 32.70 35.82 9.35 33.31 36.04 6.68 33.00 35.93 8.01 2 0 6.54 -999 ? OXT ACT A 273 >ALA~A 208 30.51 36.82 12.36 29.03 36.37 12.66 29.77 36.59 12.51 2 0 7.60 -999 ? O1 GOL A 271 >ILE~A 209 32.88 33.06 14.52 32.70 31.74 15.02 32.79 32.40 14.77 3 0 13.06 -999 ? O1 GOL A 271 >LEU~A 210 36.16 36.39 11.55 37.51 35.14 10.37 36.83 35.76 10.96 3 0 9.12 -999 ? OXT ACT A 273 >THR~A 211 34.39 39.70 14.03 32.51 40.23 13.03 33.45 39.96 13.53 2 0 6.89 -999 ? O3 GOL A 271 >ASN~A 212 32.78 37.28 17.90 30.72 37.82 17.62 31.75 37.55 17.76 2 0 8.75 -999 ? O1 GOL A 271 >GLU~A 213 36.20 34.47 18.18 36.58 33.90 20.18 36.39 34.19 19.18 2 0 16.13 -999 ? C3 GOL A 271 >VAL~A 214 39.73 38.78 15.95 40.84 37.64 14.44 40.29 38.21 15.20 3 0 14.11 -999 ? OXT ACT A 273 >GLU.A 215 40.65 42.98 18.97 39.35 44.55 19.65 40.00 43.76 19.31 2 0 14.58 -999 ? O3 GOL A 271 >GLY.A 216 40.34 44.48 13.26 39.76 43.91 13.31 40.05 44.19 13.28 1 0 13.15 -999 ? O3 GOL A 271 >MET?A 217 37.77 42.37 11.38 38.64 39.24 9.99 38.21 40.80 10.69 2 0 9.59 -999 ? OXT ACT A 273 >GLU^A 218 36.37 46.69 11.34 35.14 46.87 13.10 35.76 46.78 12.22 2 0 8.36 -999 ? O3 GOL A 271 >TRP^A 219 29.96 42.31 10.56 29.79 39.48 7.83 29.88 40.90 9.20 3 0 -4.93 -999 ? O3 GOL A 271s >LYS^A 220 31.56 46.34 5.01 34.71 50.49 6.86 33.13 48.42 5.94 2 0 10.35 -999 ? O1 GOL A 269 >THR^A 221 29.43 46.36 1.89 27.41 46.93 1.39 28.42 46.65 1.64 2 0 10.29 -999 ? O2 GOL A 269 >LEU^A 222 31.94 44.01 -1.46 33.36 43.46 -3.05 32.65 43.74 -2.25 3 0 9.15 -999 ? CH3 ACT A 272 >ILE^A 223 29.50 48.44 -4.46 28.04 48.38 -4.48 28.77 48.41 -4.47 3 0 11.74 -999 ? O ACT A 272 >ASP^A 224 32.34 43.83 -6.85 33.71 43.10 -8.31 33.03 43.47 -7.58 2 0 9.76 -999 ? O ACT A 272 >GLY.A 225 29.68 45.61 -10.52 29.40 45.60 -9.67 29.54 45.61 -10.09 1 0 10.83 -999 ? O ACT A 272 >ASN.A 226 25.48 43.44 -11.17 25.23 44.63 -12.91 25.35 44.03 -12.04 2 0 11.47 -999 ? O ACT A 272 >ARG^A 227 29.68 39.18 -6.06 31.05 38.02 -3.56 30.37 38.60 -4.81 2 0 -3.98 -999 ? CH3 ACT A 272s >GLU^A 228 25.30 45.78 -4.97 23.58 46.98 -5.36 24.44 46.38 -5.17 2 0 10.81 -999 ? O ACT A 272 >VAL^A 229 27.31 41.78 -0.64 28.26 40.35 -2.00 27.79 41.06 -1.32 3 0 -5.20 -999 ? CH3 ACT A 272s >PRO^A 230 26.80 40.17 3.42 28.12 41.69 2.39 27.46 40.93 2.90 3 0 7.38 -999 ? CH3 ACT A 272 >VAL^A 231 32.24 41.19 3.43 32.93 42.01 1.49 32.59 41.60 2.46 3 0 7.77 -999 ? CH3 ACT A 273 >LEU^A 232 35.44 40.59 7.00 34.34 39.77 8.66 34.89 40.18 7.83 3 0 8.81 -999 ? CH3 ACT A 273 >GLU^A 233 38.93 46.22 5.08 38.59 48.25 4.62 38.76 47.23 4.85 2 0 12.92 -999 ? CH3 ACT A 273 >TYR^A 234 41.86 41.09 9.07 43.72 40.03 10.86 42.79 40.56 9.97 3 0 10.90 -999 ? O ACT A 273 >GLN.A 235 45.60 42.84 9.27 46.73 41.21 10.02 46.16 42.03 9.64 2 0 13.05 -999 ? O ACT A 273 >GLY.A 236 44.15 45.68 3.91 43.87 44.99 4.11 44.01 45.34 4.01 1 0 12.12 -999 ? CH3 ACT A 273 >ARG^A 237 44.36 39.60 3.30 43.76 37.78 5.71 44.06 38.69 4.50 2 0 6.85 -999 ? O ACT A 273 >THR^A 238 38.72 41.50 1.95 37.29 42.37 0.59 38.00 41.93 1.27 2 0 6.37 -999 ? CH3 ACT A 273 >ILE^A 239 37.56 37.88 4.89 38.14 37.44 5.96 37.85 37.66 5.42 3 0 -4.93 -999 ? C ACT A 273s >ASP~A 240 34.47 37.16 -0.09 32.68 37.21 -1.21 33.58 37.18 -0.65 2 0 -5.26 -999 ? CH3 ACT A 272s >PRO~A 241 30.70 36.92 3.95 32.07 35.53 2.86 31.38 36.22 3.41 3 0 6.58 -999 ? OXT ACT A 273 >MET?A 242 30.95 33.43 -0.35 30.37 34.03 -4.55 30.66 33.73 -2.45 2 0 -3.83 -999 ? CH3 ACT A 272s >LYS~A 243 34.52 32.12 -0.56 36.23 35.31 -4.99 35.37 33.72 -2.77 2 0 -5.78 -999 ? CH3 ACT A 273s >ILE~A 244 33.67 31.08 4.17 34.66 31.17 5.27 34.17 31.13 4.72 3 0 5.15 -999 ? OXT ACT A 273 >ALA~A 245 32.11 27.67 1.85 30.99 27.47 2.85 31.55 27.57 2.35 2 0 9.24 -999 ? OXT ACT A 273 >TRP~A 246 28.67 30.11 -4.04 26.56 26.87 -4.69 27.61 28.49 -4.37 3 0 7.74 -999 ? CH3 ACT A 272 >SER~A 247 33.05 28.63 -3.75 35.01 29.42 -2.52 34.03 29.02 -3.13 2 0 6.92 -999 ? OXT ACT A 273 >LYS~A 248 34.34 25.23 -2.53 37.27 27.34 2.38 35.81 26.29 -0.07 2 0 6.72 -999 ? OXT ACT A 273 >VAL~A 249 31.00 23.43 -2.54 29.34 23.26 -1.13 30.17 23.35 -1.83 3 0 12.93 -999 ? CH3 ACT A 272 >ALA~A 251 33.69 23.37 -7.15 34.98 24.05 -6.79 34.34 23.71 -6.97 2 0 13.55 -999 ? OXT ACT A 273 >GLY.A 252 32.99 19.98 -5.55 33.49 20.53 -5.25 33.24 20.26 -5.40 1 0 16.58 -999 ? OXT ACT A 273 >GLN.A 253 37.39 21.76 -4.19 38.61 23.51 -4.33 38.00 22.64 -4.26 2 0 12.36 -999 ? OXT ACT A 273 >PRO.A 254 36.92 18.19 0.54 35.44 19.83 0.21 36.18 19.01 0.38 3 0 15.17 -999 ? OXT ACT A 273 >CYH.A 255 34.17 22.58 3.23 32.70 24.58 4.29 33.44 23.58 3.76 2 0 10.82 -999 ? OXT ACT A 273 >ASN~A 256 37.99 21.96 6.06 39.07 21.54 7.86 38.53 21.75 6.96 2 0 13.90 -999 ? OXT ACT A 273 >ILE~A 257 34.10 25.13 9.40 33.17 26.19 8.93 33.64 25.66 9.17 3 0 11.65 -999 ? OXT ACT A 273 >ALA~A 258 38.31 25.29 10.91 38.81 24.10 11.72 38.56 24.70 11.31 2 0 13.96 -999 ? OXT ACT A 273 >GLU~A 259 41.64 23.35 7.37 42.32 22.12 5.79 41.98 22.73 6.58 2 0 13.43 -999 ? OXT ACT A 273 >ALA~A 260 38.69 28.40 6.27 37.24 28.29 5.75 37.97 28.35 6.01 2 0 6.86 -999 ? OXT ACT A 273 >TYR~A 261 37.97 30.69 12.01 37.98 32.35 14.24 37.97 31.52 13.13 3 0 11.40 -999 ? OXT ACT A 273 >GLN~A 262 44.58 29.26 10.71 45.92 27.59 10.91 45.25 28.42 10.81 2 0 13.49 -999 ? O ACT A 273 >SER~A 263 43.00 30.92 6.44 42.95 30.60 4.04 42.97 30.76 5.24 2 0 5.99 -999 ? O ACT A 273 >ALA~A 264 40.95 34.11 6.77 39.52 34.24 7.33 40.23 34.17 7.05 2 0 5.71 -999 ? OXT ACT A 273 >ILE~A 265 43.23 34.55 11.01 42.97 34.52 12.47 43.10 34.53 11.74 3 0 10.94 -999 ? O ACT A 273 >ASP~A 266 47.55 33.06 9.10 47.02 31.10 8.52 47.28 32.08 8.81 2 0 10.99 -999 ? O ACT A 273 >HIS~A 267 46.30 36.17 2.94 45.73 36.95 1.08 46.02 36.56 2.01 3 0 6.91 -999 ? O ACT A 273 >HIS.A 268 50.01 31.47 4.68 51.41 33.03 4.51 50.71 32.25 4.59 3 0 11.99 -999 ? O ACT A 273 >GLY.B 0 -2.34 47.38 -26.71 -1.48 47.38 -26.77 -1.91 47.38 -26.74 1 0 7.58 -999 ? O3 GOL B 269 >MET?B 1 -1.45 44.26 -28.74 -1.76 41.60 -26.82 -1.61 42.93 -27.78 2 0 5.69 -999 ? CA CA B 272s >GLY.B 3 2.03 48.23 -29.17 1.48 48.58 -29.70 1.75 48.40 -29.44 1 0 3.97 -999 ? C3 GOL B 269 >LYS^B 4 3.41 51.65 -30.10 5.35 53.66 -24.40 4.38 52.66 -27.25 2 0 4.99 -999 ? C1 GOL A 270 >LYS^B 5 4.25 52.81 -33.65 1.90 53.59 -39.36 3.07 53.20 -36.50 2 0 11.77 -999 ? C2 GOL B 269 >PHE^B 6 10.06 54.59 -33.82 12.36 56.19 -33.96 11.21 55.39 -33.89 3 0 8.99 -999 ? O2 GOL A 270 >ILE^B 7 7.25 57.02 -38.31 6.23 57.27 -39.24 6.74 57.14 -38.78 3 0 13.81 -999 ? O2 GOL A 270 >SER.B 8 11.96 57.15 -38.02 13.05 56.37 -40.03 12.50 56.76 -39.03 2 0 15.27 -999 ? O2 GOL A 270 >PRO~B 9 14.83 60.34 -37.18 13.27 59.92 -38.68 14.05 60.13 -37.93 3 0 13.90 -999 ? O2 GOL A 270 >GLY~B 10 12.60 61.24 -42.65 12.21 60.73 -42.17 12.41 60.98 -42.41 1 0 13.29 -999 ? CH3 ACT B 270 >ALA~B 11 10.21 58.30 -42.37 8.86 58.79 -42.97 9.53 58.55 -42.67 2 0 14.81 -999 ? O ACT B 270 >TRP.B 12 14.76 58.01 -44.64 18.58 57.50 -43.93 16.67 57.75 -44.28 3 0 18.38 -999 ? CH3 ACT B 270 >PHE^B 13 13.11 52.50 -39.97 14.41 53.06 -37.55 13.76 52.78 -38.76 3 0 13.07 -999 ? O1 GOL B 269 >SER^B 14 8.37 52.26 -39.31 6.50 51.56 -40.75 7.43 51.91 -40.03 2 0 11.44 -999 ? C1 GOL B 269 >MET?B 15 7.84 49.49 -36.76 11.64 49.69 -34.81 9.74 49.59 -35.79 2 0 7.92 -999 ? O1 GOL B 269 >ASN^B 16 4.34 48.02 -33.96 2.97 49.43 -34.71 3.65 48.72 -34.33 2 0 -5.54 -999 ? C2 GOL B 269s >TYR^B 17 8.32 50.04 -29.55 8.11 52.60 -28.55 8.21 51.32 -29.05 3 0 -6.92 -999 ? O2 GOL A 270s >PRO.B 18 7.32 45.00 -26.99 6.22 46.90 -27.53 6.77 45.95 -27.26 3 0 4.14 -999 ? C3 GOL B 269 >SER.B 19 3.75 49.48 -25.16 1.53 49.40 -26.06 2.64 49.44 -25.61 2 0 6.56 -999 ? C3 GOL B 269 >ASP.B 20 5.67 47.55 -21.11 3.80 46.91 -20.37 4.74 47.23 -20.74 2 0 9.98 -999 ? O3 GOL B 269 >TRP.B 21 9.61 47.06 -23.87 11.35 45.88 -27.13 10.48 46.47 -25.50 3 0 7.56 -999 ? O1 GOL B 269 >ASN^B 22 10.22 54.43 -22.36 8.57 54.47 -21.04 9.39 54.45 -21.70 2 0 -3.97 -999 ? C1 GOL A 270s >GLU^B 23 13.29 56.35 -28.15 12.78 57.65 -29.74 13.04 57.00 -28.94 2 0 -5.69 -999 ? O2 GOL A 270s >PHE^B 24 15.48 55.25 -22.50 13.56 54.75 -20.60 14.52 55.00 -21.55 3 0 4.57 -999 ? O3 GOL A 270 >GLU.B 25 20.76 60.07 -26.33 20.05 60.58 -28.24 20.41 60.33 -27.29 2 0 10.69 -999 ? C3 GOL A 270 >ASP.B 26 20.87 54.81 -28.84 22.09 53.03 -28.84 21.48 53.92 -28.84 2 0 13.31 -999 ? O3 GOL A 270 >GLY.B 27 23.47 58.56 -30.23 22.72 58.33 -30.46 23.09 58.44 -30.34 1 0 14.35 -999 ? O3 GOL A 270 >GLY.B 29 21.40 57.48 -36.13 21.35 57.33 -35.36 21.38 57.41 -35.74 1 0 16.23 -999 ? O2 GOL A 270 >SER^B 30 20.50 54.75 -33.56 21.26 52.72 -32.44 20.88 53.73 -33.00 2 0 14.53 -999 ? O2 GOL A 270 >PHE^B 31 16.13 55.38 -33.40 16.42 57.30 -35.38 16.27 56.34 -34.39 3 0 11.48 -999 ? O2 GOL A 270 >LEU^B 32 18.18 52.95 -27.16 18.88 51.87 -25.36 18.53 52.41 -26.26 3 0 9.71 -999 ? O3 GOL A 270 >PHE^B 33 12.78 51.58 -28.57 12.43 53.31 -30.72 12.61 52.45 -29.64 3 0 7.10 -999 ? O2 GOL A 270 >TYR^B 34 15.37 50.09 -21.66 16.33 52.19 -20.16 15.85 51.14 -20.91 3 0 8.36 -999 ? O3 GOL A 270 >ASN.B 35 10.39 47.21 -20.04 8.77 47.30 -18.66 9.58 47.25 -19.35 2 0 11.40 -999 ? C1 GOL A 270 >PRO.B 36 10.31 52.36 -18.28 11.67 50.61 -18.16 10.99 51.48 -18.22 3 0 7.84 -999 ? O3 GOL A 270 >ASP.B 37 8.42 49.03 -15.05 7.54 48.21 -13.30 7.98 48.62 -14.17 2 0 13.83 -999 ? C1 GOL A 270 >VAL.B 38 10.82 45.49 -15.29 9.79 43.95 -14.17 10.30 44.72 -14.73 3 0 15.42 -999 ? O3 GOL A 270 >TRP.B 39 15.91 46.59 -19.51 19.01 44.18 -19.57 17.46 45.38 -19.54 3 0 14.29 -999 ? O3 GOL A 270 >THR.B 40 13.43 42.57 -20.49 11.39 42.78 -21.08 12.41 42.67 -20.79 2 0 11.78 -999 ? O1 GOL B 269 >GLY.B 41 16.45 43.70 -22.58 15.90 44.32 -22.45 16.17 44.01 -22.52 1 0 13.50 -999 ? O1 GOL B 269 >ASN^B 42 19.02 47.29 -24.36 19.26 47.98 -22.38 19.14 47.63 -23.37 2 0 12.71 -999 ? O3 GOL A 270 >PHE^B 43 14.69 46.50 -30.07 14.38 46.15 -32.81 14.53 46.32 -31.44 3 0 8.24 -999 ? O1 GOL B 269 >ARG^B 44 21.68 49.77 -28.91 22.30 49.45 -25.93 21.99 49.61 -27.42 2 0 14.23 -999 ? O3 GOL A 270 >ILE^B 45 16.35 49.64 -34.88 15.23 49.89 -35.64 15.79 49.76 -35.26 3 0 11.25 -999 ? O1 GOL B 269 >SER^B 46 19.84 51.85 -36.87 21.63 52.43 -35.33 20.74 52.14 -36.10 2 0 16.52 -999 ? O2 GOL A 270 >ALA^B 47 19.38 52.37 -40.58 17.96 52.71 -41.02 18.67 52.54 -40.80 2 0 16.90 -999 ? O1 GOL B 269 >PHE^B 48 23.44 52.72 -41.52 24.07 52.35 -38.82 23.76 52.53 -40.17 3 0 20.84 -999 ? O1 GOL B 269 >LYS^B 49 21.23 54.42 -46.97 15.37 56.56 -47.94 18.30 55.49 -47.46 2 0 20.42 -999 ? CH3 ACT B 270 >GLY.B 50 23.83 53.94 -49.66 23.07 53.76 -49.97 23.45 53.85 -49.82 1 0 26.71 -999 ? O1 GOL B 269 >ASN.B 51 25.56 52.15 -53.78 26.05 50.16 -53.30 25.80 51.16 -53.54 2 0 -29.72 -999 ? O1 GOL B 269s >ALA.B 52 21.54 50.72 -55.09 21.41 50.62 -56.59 21.48 50.67 -55.84 2 0 -29.69 -999 ? O1 GOL B 269s >SER~B 53 22.63 47.33 -53.67 24.94 47.01 -54.44 23.78 47.17 -54.05 2 0 -29.43 -999 ? O1 GOL B 269s >TYR~B 54 24.00 50.35 -48.46 25.46 51.18 -46.29 24.73 50.77 -47.37 3 0 24.88 -999 ? O1 GOL B 269 >GLY~B 55 20.76 46.44 -48.31 21.33 46.18 -48.83 21.05 46.31 -48.57 1 0 22.03 -999 ? O1 GOL B 269 >LYS~B 56 21.52 43.07 -49.84 18.71 40.67 -54.59 20.11 41.87 -52.22 2 0 26.30 -999 ? O1 GOL B 269 >ASP~B 57 25.91 45.06 -50.28 26.15 45.01 -52.39 26.03 45.03 -51.34 2 0 -28.60 -999 ? O1 GOL B 269s >ALA~B 58 25.01 44.41 -45.94 24.11 45.48 -45.26 24.56 44.95 -45.60 2 0 22.30 -999 ? O1 GOL B 269 >ILE~B 59 22.08 40.50 -46.00 20.75 40.11 -46.04 21.42 40.31 -46.02 3 0 21.18 -999 ? O1 GOL B 269 >ARG~B 60 25.32 38.37 -51.04 22.87 38.45 -52.93 24.09 38.41 -51.98 2 0 27.57 -999 ? O1 GOL B 269 >GLN~B 61 30.20 43.17 -44.98 32.07 42.70 -45.93 31.13 42.93 -45.46 2 0 29.38 -999 ? O1 GOL B 269 >GLU~B 62 26.17 39.84 -40.20 27.52 40.61 -38.75 26.84 40.22 -39.47 2 0 22.57 -999 ? O1 GOL B 269 >LEU~B 63 26.46 35.84 -44.59 24.29 35.34 -44.28 25.37 35.59 -44.43 3 0 24.53 -999 ? O1 GOL B 269 >LYS~B 64 30.85 36.56 -44.88 32.86 40.88 -48.10 31.86 38.72 -46.49 2 0 31.32 -999 ? O1 GOL B 269 >GLU~B 65 32.77 40.73 -42.64 32.42 42.72 -42.02 32.59 41.72 -42.33 2 0 28.00 -999 ? O1 GOL B 269 >ASN~B 66 29.56 37.33 -38.54 29.05 36.83 -36.55 29.31 37.08 -37.54 2 0 24.37 -999 ? O1 GOL B 269 >ASP.B 67 32.22 31.85 -39.04 33.81 32.24 -40.39 33.01 32.05 -39.72 2 0 31.24 -999 ? O1 GOL B 269 >SER.B 68 28.53 32.56 -36.34 28.74 34.40 -34.75 28.63 33.48 -35.55 2 0 24.68 -999 ? O1 GOL B 269 >ALA.B 69 25.88 34.41 -38.41 26.07 35.69 -39.20 25.98 35.05 -38.81 2 0 22.81 -999 ? O1 GOL B 269 >SER^B 70 23.17 32.48 -40.25 21.89 31.38 -38.57 22.53 31.93 -39.41 2 0 21.45 -999 ? O1 GOL B 269 >LEU^B 71 20.41 33.30 -44.03 19.79 34.70 -45.54 20.10 34.00 -44.78 3 0 21.69 -999 ? O1 GOL B 269 >VAL^B 72 16.92 33.61 -40.85 17.59 33.84 -38.77 17.25 33.73 -39.81 3 0 17.35 -999 ? O1 GOL B 269 >ILE^B 74 12.40 38.03 -38.83 12.72 38.21 -37.40 12.56 38.12 -38.12 3 0 10.99 -999 ? O1 GOL B 269 >GLY.B 75 8.52 38.65 -41.51 9.21 38.23 -41.82 8.86 38.44 -41.67 1 0 11.28 -999 ? C1 GOL B 269 >THR.B 76 9.60 39.83 -44.96 8.55 41.74 -45.36 9.07 40.78 -45.16 2 0 13.78 -999 ? C1 GOL B 269 >TRP^B 77 11.69 42.67 -41.95 13.04 45.33 -44.49 12.37 44.00 -43.22 3 0 13.01 -999 ? O1 GOL B 269 >ASP^B 78 16.85 37.79 -46.04 15.65 36.61 -47.30 16.25 37.20 -46.67 2 0 19.80 -999 ? C1 GOL B 269 >CYH^B 79 18.44 38.59 -41.62 16.21 39.71 -40.28 17.32 39.15 -40.95 2 0 13.90 -999 ? O1 GOL B 269 >ALA^B 80 22.05 37.69 -40.94 23.31 38.34 -41.61 22.68 38.02 -41.27 2 0 20.54 -999 ? O1 GOL B 269 >TYR^B 81 19.88 35.69 -35.61 19.41 35.13 -32.94 19.64 35.41 -34.28 3 0 16.27 -999 ? O1 GOL B 269 >SER^B 82 24.05 35.97 -34.59 25.56 37.86 -34.82 24.80 36.92 -34.70 2 0 20.48 -999 ? O1 GOL B 269 >LYS^B 83 24.23 35.76 -30.81 22.01 30.63 -31.33 23.12 33.20 -31.07 2 0 20.90 -999 ? O1 GOL B 269 >GLU^B 84 29.31 37.80 -28.52 30.43 39.35 -29.44 29.87 38.57 -28.98 2 0 24.62 -999 ? O1 GOL B 269 >MET?B 85 27.56 35.82 -24.86 28.01 32.80 -21.84 27.78 34.31 -23.35 2 0 17.56 -999 ? O ACT A 272 >PHE^B 86 28.33 40.60 -23.32 26.22 42.39 -23.16 27.28 41.50 -23.24 3 0 19.07 -999 ? O ACT A 272 >GLN^B 87 30.46 38.30 -16.84 31.89 37.33 -15.60 31.18 37.82 -16.22 2 0 11.83 -999 ? O ACT A 272 >GLU.B 88 29.04 45.15 -18.67 28.31 46.21 -20.35 28.67 45.68 -19.51 2 0 18.25 -999 ? O ACT A 272 >GLU.B 89 29.10 46.45 -14.33 27.57 47.88 -13.87 28.34 47.16 -14.10 2 0 14.36 -999 ? O ACT A 272 >GLY.B 90 29.80 40.24 -13.24 29.28 40.50 -13.82 29.54 40.37 -13.53 1 0 9.52 -999 ? O ACT A 272 >THR^B 91 26.48 39.51 -15.01 24.64 40.50 -14.49 25.56 40.01 -14.75 2 0 10.71 -999 ? O ACT A 272 >TYR^B 92 27.45 35.19 -17.55 29.91 34.31 -16.59 28.68 34.75 -17.07 3 0 12.56 -999 ? O ACT A 272 >TYR^B 93 24.22 40.93 -20.07 23.93 42.47 -17.79 24.07 41.70 -18.93 3 0 15.31 -999 ? O ACT A 272 >THR^B 94 23.46 37.62 -24.67 22.68 35.69 -25.31 23.07 36.66 -24.99 2 0 19.54 -999 ? O1 GOL B 269 >SER^B 95 23.69 40.11 -27.48 24.94 41.73 -28.83 24.32 40.92 -28.16 2 0 18.90 -999 ? O1 GOL B 269 >HIS^B 96 19.63 37.93 -29.23 19.20 36.40 -27.87 19.42 37.16 -28.55 3 0 15.24 -999 ? O1 GOL B 269 >LEU^B 97 23.76 41.11 -34.00 24.79 42.73 -35.04 24.27 41.92 -34.52 3 0 18.23 -999 ? O1 GOL B 269 >TRP^B 98 17.50 38.70 -36.36 17.23 39.75 -32.58 17.37 39.22 -34.47 3 0 12.47 -999 ? O1 GOL B 269 >ILE^B 99 22.97 42.56 -40.52 23.53 43.81 -40.32 23.25 43.19 -40.42 3 0 18.99 -999 ? O1 GOL B 269 >THR^B 100 18.96 43.08 -42.85 16.79 42.87 -42.66 17.88 42.98 -42.76 2 0 15.19 -999 ? O1 GOL B 269 >GLY^B 101 17.95 45.45 -45.62 17.67 44.71 -45.81 17.81 45.08 -45.72 1 0 18.11 -999 ? O1 GOL B 269 >THR^B 102 16.46 45.94 -49.02 14.32 46.20 -49.34 15.39 46.07 -49.18 2 0 19.42 -999 ? O1 GOL B 269 >GLY.B 103 17.26 48.15 -51.96 17.74 47.93 -51.28 17.50 48.04 -51.62 1 0 23.28 -999 ? O1 GOL B 269 >ASN.B 104 19.55 52.38 -51.50 18.02 53.74 -50.91 18.79 53.06 -51.20 2 0 24.25 -999 ? O1 GOL B 269 >ILE^B 105 17.33 51.28 -46.63 16.15 51.40 -45.73 16.74 51.34 -46.18 3 0 19.03 -999 ? O1 GOL B 269 >ALA^B 106 20.45 48.51 -44.48 22.00 48.34 -44.55 21.23 48.43 -44.52 2 0 20.54 -999 ? O1 GOL B 269 >PHE^B 107 16.85 48.10 -41.41 14.90 49.54 -42.76 15.87 48.82 -42.09 3 0 14.67 -999 ? O1 GOL B 269 >GLU^B 108 23.44 46.67 -36.61 25.38 47.48 -36.50 24.41 47.07 -36.55 2 0 19.73 -999 ? O1 GOL B 269 >CYH^B 109 19.07 45.51 -35.02 16.60 44.70 -34.28 17.83 45.10 -34.65 2 0 10.46 -999 ? O1 GOL B 269 >SER^B 110 20.24 44.26 -31.64 21.57 46.04 -30.65 20.91 45.15 -31.14 2 0 15.20 -999 ? O1 GOL B 269 >PHE^B 111 16.46 42.14 -27.63 14.41 42.22 -25.70 15.43 42.18 -26.67 3 0 10.52 -999 ? O1 GOL B 269 >THR^B 112 20.77 42.64 -25.32 22.65 43.67 -25.11 21.71 43.15 -25.21 2 0 17.47 -999 ? O1 GOL B 269 >VAL^B 113 19.22 40.48 -22.64 17.91 38.77 -23.03 18.57 39.62 -22.84 3 0 15.76 -999 ? O1 GOL B 269 >PRO^B 114 18.60 39.80 -18.32 19.85 39.03 -19.96 19.23 39.42 -19.14 3 0 16.63 -999 ? O ACT A 272 >LYS.B 115 21.51 35.15 -20.46 24.47 31.36 -22.68 22.99 33.26 -21.57 2 0 18.91 -999 ? O ACT A 272 >GLY.B 116 18.53 32.83 -20.98 18.49 33.61 -21.19 18.51 33.22 -21.08 1 0 18.79 -999 ? O ACT A 272 >GLY.B 117 16.13 35.72 -21.50 16.43 35.25 -22.12 16.28 35.49 -21.81 1 0 16.58 -999 ? O1 GOL B 269 >SER.B 118 13.53 35.58 -24.26 11.40 35.56 -25.28 12.46 35.57 -24.77 2 0 12.09 -999 ? O1 GOL B 269 >ALA~B 119 14.41 37.19 -27.58 15.54 36.68 -28.48 14.98 36.94 -28.03 2 0 12.44 -999 ? O1 GOL B 269 >GLU~B 121 9.23 41.26 -26.05 9.92 42.22 -24.31 9.58 41.74 -25.18 2 0 8.44 -999 ? O1 GOL B 269 >ALA~B 122 12.79 41.71 -30.61 14.30 41.49 -30.35 13.55 41.60 -30.48 2 0 8.52 -999 ? O1 GOL B 269 >GLU~B 123 13.02 37.10 -32.93 12.83 35.01 -32.90 12.92 36.05 -32.92 2 0 11.57 -999 ? O1 GOL B 269 >GLU~B 124 7.09 38.82 -31.68 5.76 38.40 -30.12 6.43 38.61 -30.90 2 0 5.76 -999 ? O3 GOL B 269 >VAL~B 125 9.45 44.08 -33.63 10.29 45.74 -32.42 9.87 44.91 -33.03 3 0 -3.68 -999 ? O1 GOL B 269s >ILE~B 126 12.80 42.22 -36.71 14.17 41.92 -36.84 13.49 42.07 -36.77 3 0 9.05 -999 ? O1 GOL B 269 >ALA~B 127 8.54 41.35 -38.19 7.73 40.22 -37.55 8.13 40.78 -37.87 2 0 7.06 -999 ? C1 GOL B 269 >THR~B 128 6.69 44.74 -38.16 6.25 45.29 -36.13 6.47 45.01 -37.15 2 0 4.25 -999 ? C1 GOL B 269 >LEU~B 129 11.08 46.28 -39.54 12.84 47.52 -39.75 11.96 46.90 -39.64 3 0 9.97 -999 ? O1 GOL B 269 >GLU^B 130 6.32 47.77 -42.76 4.33 48.41 -43.16 5.33 48.09 -42.96 2 0 11.81 -999 ? O2 GOL B 269 >ALA^B 131 11.06 50.50 -45.20 12.29 49.99 -45.94 11.68 50.24 -45.57 2 0 16.36 -999 ? O1 GOL B 269 >ARG.B 132 6.99 55.58 -44.57 4.77 56.53 -42.65 5.88 56.06 -43.61 2 0 15.97 -999 ? C2 GOL B 269 >GLY.B 135 7.26 58.25 -54.12 7.16 57.87 -53.43 7.21 58.06 -53.77 1 0 20.86 -999 ? O ACT B 270 >TYR.B 138 3.82 56.56 -46.48 5.30 54.56 -47.81 4.56 55.56 -47.14 3 0 18.76 -999 ? C2 GOL B 269 >PRO.B 139 -2.51 57.87 -45.78 -0.80 59.23 -45.35 -1.65 58.55 -45.57 3 0 17.83 -999 ? O ACT B 270 >ALA.B 140 -0.47 62.03 -42.08 -0.93 63.44 -41.92 -0.70 62.74 -42.00 2 0 12.53 -999 ? O ACT B 270 >GLU^B 141 1.09 58.34 -38.99 1.26 56.31 -39.69 1.18 57.32 -39.34 2 0 14.20 -999 ? C2 GOL B 269 >LEU^B 142 -1.17 61.27 -34.10 -1.97 63.29 -34.08 -1.57 62.28 -34.09 3 0 11.47 -999 ? OXT ACT B 271 >ILE^B 143 3.56 57.91 -33.96 4.48 57.91 -35.11 4.02 57.91 -34.54 3 0 10.79 -999 ? O2 GOL A 270 >PRO^B 144 2.94 55.97 -29.63 3.24 58.08 -30.26 3.09 57.02 -29.94 3 0 7.87 -999 ? O2 GOL A 270 >VAL.B 145 5.89 61.16 -29.13 6.39 62.72 -27.65 6.14 61.94 -28.39 3 0 6.35 -999 ? C2 GOL A 270 >ARG~B 146 9.77 59.78 -34.12 10.43 61.68 -36.42 10.10 60.73 -35.27 2 0 11.52 -999 ? CH3 ACT B 270 >LEU~B 147 13.66 60.36 -27.88 15.02 60.59 -26.25 14.34 60.48 -27.07 3 0 5.35 -999 ? C3 GOL A 270 >SER~B 148 13.49 63.77 -30.89 12.48 62.93 -32.97 12.99 63.35 -31.93 2 0 10.25 -999 ? O2 GOL A 270 >GLU~B 149 8.85 65.55 -32.46 9.87 64.03 -33.40 9.36 64.79 -32.93 2 0 10.06 -999 ? CH3 ACT B 270 >ILE~B 150 10.85 64.11 -25.70 10.55 63.19 -24.74 10.70 63.65 -25.22 3 0 -5.19 -999 ? C3 GOL A 270s >TYR~B 151 15.83 65.60 -27.22 17.32 63.43 -26.32 16.58 64.52 -26.77 3 0 8.94 -999 ? C3 GOL A 270 >GLN~B 152 12.52 69.32 -31.49 11.70 68.57 -33.29 12.11 68.94 -32.39 2 0 7.04 -999 ? CH3 ACT B 270 >ILE~B 153 8.47 69.28 -26.00 7.27 68.56 -25.79 7.87 68.92 -25.89 3 0 10.66 -999 ? O1 GOL A 270 >ASN~B 154 12.74 69.79 -23.15 11.72 68.58 -21.77 12.23 69.18 -22.46 2 0 10.19 -999 ? C3 GOL A 270 >GLU~B 155 16.06 71.83 -26.80 16.83 70.81 -28.50 16.44 71.32 -27.65 2 0 12.62 -999 ? CH3 ACT B 270 >GLY~B 156 11.22 75.37 -26.78 11.46 75.10 -26.01 11.34 75.23 -26.39 1 0 11.62 -999 ? CH3 ACT B 270 >TYR~B 157 8.96 74.62 -20.99 7.81 75.22 -18.50 8.38 74.92 -19.74 3 0 16.40 -999 ? O1 GOL A 270 >GLU~B 158 14.61 74.26 -21.00 15.79 72.55 -21.58 15.20 73.41 -21.29 2 0 15.03 -999 ? C3 GOL A 270 >TRP~B 159 15.45 80.77 -26.83 12.37 83.02 -27.70 13.91 81.90 -27.27 3 0 14.81 -999 ? CH3 ACT B 270 >VAL~B 160 10.73 80.79 -23.20 8.63 80.80 -23.77 9.68 80.80 -23.48 3 0 16.05 -999 ? OXT ACT B 270 >VAL~B 161 11.68 80.38 -19.53 11.73 78.76 -18.08 11.71 79.57 -18.81 3 0 20.25 -999 ? OXT ACT B 270 >SER~B 162 15.10 81.95 -20.25 16.71 80.16 -20.72 15.91 81.05 -20.48 2 0 20.25 -999 ? CH3 ACT B 270 >THR~B 163 13.58 84.75 -22.29 13.14 84.89 -24.39 13.36 84.82 -23.34 2 0 18.53 -999 ? CH3 ACT B 270 >VAL~B 164 10.99 85.61 -19.58 9.07 84.82 -18.87 10.03 85.22 -19.23 3 0 21.55 -999 ? O ACT B 271 >GLN~B 166 17.74 86.32 -20.33 18.06 85.07 -22.05 17.90 85.69 -21.19 2 0 22.02 -999 ? CH3 ACT B 270 >GLU~B 167 13.16 89.62 -22.85 14.87 90.77 -23.37 14.02 90.20 -23.11 2 0 23.78 -999 ? CH3 ACT B 270 >LEU~B 168 9.67 89.85 -17.62 8.36 89.98 -19.33 9.01 89.91 -18.48 3 0 23.94 -999 ? O ACT B 271 >LYS.B 170 10.25 86.86 -13.80 5.40 90.59 -15.38 7.82 88.73 -14.59 2 0 24.76 -999 ? O ACT B 271 >ASP.B 171 10.23 82.59 -11.61 12.14 82.99 -10.79 11.18 82.79 -11.20 2 0 27.30 -999 ? O1 GOL A 270 >PHE.B 172 7.62 80.32 -17.36 5.82 79.94 -19.43 6.72 80.13 -18.40 3 0 18.27 -999 ? O ACT B 271 >GLN.B 173 5.40 78.10 -11.15 3.86 78.52 -9.78 4.63 78.31 -10.47 2 0 23.84 -999 ? O1 GOL A 270 >GLY.B 174 4.17 76.59 -16.77 3.81 76.90 -16.09 3.99 76.74 -16.43 1 0 17.76 -999 ? O ACT B 271 >VAL~B 175 0.76 77.62 -15.38 1.23 77.84 -13.24 0.99 77.73 -14.31 3 0 19.10 -999 ? O ACT B 271 >GLU~B 176 -4.48 80.24 -17.48 -6.54 79.84 -17.17 -5.51 80.04 -17.32 2 0 16.43 -999 ? O ACT B 271 >GLU~B 177 -1.80 82.67 -12.50 -2.52 80.68 -12.08 -2.16 81.67 -12.29 2 0 21.33 -999 ? O ACT B 271 >ASP~B 178 3.28 81.46 -16.92 4.06 81.01 -15.04 3.67 81.24 -15.98 2 0 20.06 -999 ? O ACT B 271 >LEU~B 179 -0.94 82.93 -20.56 -1.67 80.99 -21.17 -1.31 81.96 -20.86 3 0 13.75 -999 ? O ACT B 271 >GLU~B 180 0.24 89.11 -18.15 -0.62 89.93 -16.41 -0.19 89.52 -17.28 2 0 22.06 -999 ? O ACT B 271 >LYS~B 181 4.45 86.81 -19.22 5.69 84.10 -13.59 5.07 85.46 -16.40 2 0 22.97 -999 ? O ACT B 271 >ILE~B 182 3.99 83.95 -23.24 4.02 82.60 -23.71 4.00 83.27 -23.47 3 0 14.34 -999 ? O ACT B 271 >GLN~B 183 0.41 89.51 -24.48 -0.01 88.73 -26.42 0.20 89.12 -25.45 2 0 15.21 -999 ? O ACT B 271 >GLN~B 184 3.82 91.26 -19.94 3.74 90.91 -17.82 3.78 91.08 -18.88 2 0 22.74 -999 ? O ACT B 271 >VAL~B 185 7.74 89.21 -24.02 9.03 87.49 -23.82 8.39 88.35 -23.92 3 0 19.73 -999 ? O ACT B 271 >ILE~B 186 4.68 88.68 -27.72 3.93 87.76 -28.46 4.30 88.22 -28.09 3 0 15.79 -999 ? O ACT B 271 >ASP~B 187 3.67 93.34 -25.70 1.76 92.51 -26.10 2.72 92.93 -25.90 2 0 19.15 -999 ? O ACT B 271 >SER~B 188 8.24 94.10 -25.77 9.76 92.29 -25.12 9.00 93.19 -25.45 2 0 22.74 -999 ? OXT ACT B 270 >GLY.B 189 9.41 93.38 -29.35 9.63 92.92 -28.76 9.52 93.15 -29.05 1 0 21.73 -999 ? OXT ACT B 270 >ILE.B 191 9.74 87.25 -30.82 9.39 85.85 -30.43 9.57 86.55 -30.63 3 0 15.11 -999 ? OXT ACT B 270 >SER.B 192 11.46 89.21 -34.81 12.54 89.02 -37.00 12.00 89.11 -35.91 2 0 16.54 -999 ? CH3 ACT B 270 >PRO.B 193 8.13 90.75 -37.10 8.95 88.69 -36.61 8.54 89.72 -36.86 3 0 16.47 -999 ? OXT ACT B 270 >LYS~B 195 12.32 84.18 -36.59 16.17 82.25 -33.28 14.24 83.22 -34.93 2 0 12.80 -999 ? CH3 ACT B 270 >LYS~B 196 10.11 81.12 -36.99 7.93 76.61 -40.97 9.02 78.87 -38.98 2 0 4.11 -999 ? O ACT B 270 >ASP~B 197 13.34 78.39 -34.41 14.90 79.82 -34.05 14.12 79.10 -34.23 2 0 10.03 -999 ? CH3 ACT B 270 >GLU~B 198 13.26 82.78 -31.30 14.23 84.64 -31.31 13.75 83.71 -31.30 2 0 14.50 -999 ? CH3 ACT B 270 >TRP~B 199 7.95 84.18 -34.79 6.00 86.47 -32.25 6.98 85.33 -33.52 3 0 12.53 -999 ? OXT ACT B 270 >LEU~B 200 8.30 76.76 -33.33 7.77 76.26 -35.39 8.03 76.51 -34.36 3 0 -4.63 -999 ? OXT ACT B 270s >ALA~B 201 9.01 77.89 -28.99 10.33 78.57 -28.63 9.67 78.23 -28.81 2 0 10.89 -999 ? OXT ACT B 270 >ILE~B 202 5.86 81.58 -28.59 5.74 82.63 -27.57 5.80 82.10 -28.08 3 0 12.46 -999 ? O ACT B 271 >GLY~B 203 3.58 77.83 -29.30 4.23 77.63 -28.82 3.91 77.73 -29.06 1 0 8.31 -999 ? O ACT B 271 >ILE~B 204 6.73 74.37 -27.98 7.79 73.46 -28.27 7.26 73.91 -28.13 3 0 9.26 -999 ? OXT ACT B 270 >THR~B 205 5.24 76.55 -24.34 6.74 77.78 -23.41 5.99 77.17 -23.87 2 0 14.11 -999 ? O ACT B 271 >VAL~B 206 1.55 77.48 -24.66 0.31 78.99 -25.62 0.93 78.24 -25.14 3 0 9.27 -999 ? O ACT B 271 >CYH~B 207 0.94 73.76 -25.30 0.43 73.53 -28.04 0.69 73.65 -26.67 2 0 6.42 -999 ? O ACT B 271 >ALA~B 208 3.04 72.78 -22.27 4.47 73.20 -21.96 3.75 72.99 -22.11 2 0 13.60 -999 ? O ACT B 271 >ILE~B 209 0.69 76.60 -20.26 0.84 77.93 -19.73 0.76 77.26 -20.00 3 0 13.56 -999 ? O ACT B 271 >LEU~B 210 -2.70 73.27 -23.12 -3.91 74.49 -24.38 -3.30 73.88 -23.75 3 0 9.07 -999 ? O ACT B 271 >THR~B 211 -0.95 69.94 -20.64 0.95 69.33 -21.65 0.00 69.64 -21.15 2 0 12.57 -999 ? O1 GOL A 270 >ASN~B 212 0.63 72.41 -16.81 2.65 71.78 -16.98 1.64 72.09 -16.89 2 0 15.03 -999 ? O1 GOL A 270 >GLU~B 213 -2.77 75.18 -16.70 -3.17 75.86 -14.73 -2.97 75.52 -15.72 2 0 17.98 -999 ? O ACT B 271 >VAL~B 214 -6.24 70.73 -18.80 -7.39 71.74 -20.41 -6.81 71.24 -19.61 3 0 14.09 -999 ? O ACT B 271 >GLU.B 215 -6.98 66.56 -15.73 -4.93 65.99 -15.41 -5.96 66.27 -15.57 2 0 16.22 -999 ? O1 GOL A 270 >GLY.B 216 -6.69 64.88 -21.47 -6.14 65.43 -21.41 -6.42 65.16 -21.44 1 0 15.31 -999 ? OXT ACT B 271 >MET?B 217 -4.02 66.86 -23.39 -4.84 70.13 -24.60 -4.43 68.49 -23.99 2 0 9.72 -999 ? O ACT B 271 >GLU^B 218 -0.69 62.05 -24.83 -1.28 60.00 -24.74 -0.98 61.02 -24.78 2 0 9.33 -999 ? O1 GOL A 270 >TRP^B 219 3.64 67.09 -24.20 3.79 70.04 -26.88 3.71 68.56 -25.54 3 0 10.97 -999 ? O1 GOL A 270 >LYS^B 220 2.26 63.11 -29.80 -0.97 58.76 -28.28 0.64 60.94 -29.04 2 0 10.39 -999 ? O1 GOL A 270 >THR^B 221 4.51 63.23 -32.87 6.57 62.73 -33.29 5.54 62.98 -33.08 2 0 10.31 -999 ? O2 GOL A 270 >LEU^B 222 2.07 65.54 -36.31 0.64 66.09 -37.91 1.35 65.81 -37.11 3 0 9.06 -999 ? OXT ACT B 270 >ILE^B 223 4.77 61.35 -39.39 6.23 61.38 -39.32 5.50 61.36 -39.35 3 0 11.71 -999 ? O ACT B 270 >ASP^B 224 1.86 65.94 -41.69 0.46 66.66 -43.15 1.16 66.30 -42.42 2 0 9.70 -999 ? O ACT B 270 >GLY.B 225 4.69 64.34 -45.37 4.93 64.30 -44.51 4.81 64.32 -44.94 1 0 10.74 -999 ? O ACT B 270 >ASN.B 226 8.98 66.42 -45.71 9.39 65.20 -47.36 9.18 65.81 -46.54 2 0 11.47 -999 ? O ACT B 270 >ARG^B 227 4.46 70.57 -40.69 2.88 71.49 -38.19 3.67 71.03 -39.44 2 0 -4.00 -999 ? OXT ACT B 270s >GLU^B 228 8.87 64.09 -39.58 10.56 62.78 -39.89 9.71 63.44 -39.73 2 0 10.57 -999 ? CH3 ACT B 270 >VAL^B 229 6.60 67.87 -35.24 5.62 69.30 -36.61 6.11 68.59 -35.93 3 0 -5.02 -999 ? OXT ACT B 270s >PRO^B 230 6.94 69.40 -31.17 5.71 67.85 -32.24 6.33 68.62 -31.70 3 0 7.38 -999 ? OXT ACT B 270 >VAL^B 231 1.57 68.29 -31.29 0.89 67.60 -33.24 1.23 67.94 -32.26 3 0 7.74 -999 ? OXT ACT B 271 >LEU^B 232 -1.67 68.85 -27.75 -0.60 69.67 -26.06 -1.14 69.26 -26.90 3 0 8.58 -999 ? OXT ACT B 271 >GLU^B 233 -5.13 63.28 -29.99 -4.85 61.23 -30.59 -4.99 62.25 -30.29 2 0 12.72 -999 ? OXT ACT B 271 >TYR^B 234 -8.01 68.35 -25.75 -9.88 69.35 -23.93 -8.94 68.85 -24.84 3 0 11.29 -999 ? OXT ACT B 271 >GLN.B 235 -11.68 66.39 -25.43 -12.97 67.89 -24.72 -12.33 67.14 -25.08 2 0 14.01 -999 ? OXT ACT B 271 >GLY.B 236 -10.16 63.66 -30.82 -9.93 64.36 -30.64 -10.05 64.01 -30.73 1 0 12.03 -999 ? OXT ACT B 271 >ARG^B 237 -10.56 69.77 -31.34 -9.99 71.77 -29.02 -10.28 70.77 -30.18 2 0 7.63 -999 ? CH3 ACT B 271 >THR^B 238 -4.94 68.07 -32.79 -3.49 67.24 -34.14 -4.21 67.65 -33.46 2 0 -6.28 -999 ? OXT ACT B 271s >ILE^B 239 -3.83 71.64 -29.75 -4.44 72.18 -28.63 -4.14 71.91 -29.19 3 0 -4.90 -999 ? OXT ACT B 271s >ASP~B 240 -0.62 72.30 -34.70 1.18 72.07 -35.76 0.28 72.19 -35.23 2 0 -5.49 -999 ? OXT ACT B 270s >PRO~B 241 3.08 72.60 -30.62 1.72 73.97 -31.77 2.40 73.28 -31.20 3 0 6.51 -999 ? O ACT B 271 >MET?B 242 2.78 76.10 -35.03 3.71 75.40 -39.19 3.24 75.75 -37.11 2 0 3.75 -999 ? OXT ACT B 270 >LYS~B 243 -0.83 77.28 -35.17 -1.84 72.73 -38.27 -1.33 75.01 -36.72 2 0 -4.98 -999 ? OXT ACT B 271s >ILE~B 244 0.05 78.50 -30.50 -0.96 78.43 -29.43 -0.45 78.46 -29.96 3 0 5.20 -999 ? O ACT B 271 >ALA~B 245 1.50 81.82 -32.94 2.57 82.14 -31.89 2.03 81.98 -32.42 2 0 9.20 -999 ? O ACT B 271 >TRP~B 246 5.12 79.32 -38.73 7.34 82.51 -39.36 6.23 80.91 -39.05 3 0 7.70 -999 ? OXT ACT B 270 >SER~B 247 0.68 80.75 -38.48 -1.23 79.93 -37.22 -0.28 80.34 -37.85 2 0 6.86 -999 ? O ACT B 271 >LYS~B 248 -0.71 84.11 -37.36 -3.43 82.14 -32.23 -2.07 83.13 -34.79 2 0 6.81 -999 ? O ACT B 271 >VAL~B 249 2.58 86.00 -37.41 4.23 86.29 -36.03 3.40 86.15 -36.72 3 0 13.07 -999 ? OXT ACT B 270 >ALA~B 251 0.01 85.92 -42.05 -1.30 85.21 -41.73 -0.65 85.56 -41.89 2 0 13.22 -999 ? CH3 ACT B 271 >GLY.B 252 0.86 89.39 -40.58 0.36 88.86 -40.26 0.61 89.12 -40.42 1 0 16.71 -999 ? O ACT B 271 >PRO.B 254 -2.77 91.29 -34.23 -1.29 89.66 -34.69 -2.03 90.48 -34.46 3 0 15.31 -999 ? O ACT B 271 >CYH.B 255 -0.32 86.94 -31.48 1.78 85.72 -32.72 0.73 86.33 -32.10 2 0 11.68 -999 ? O ACT B 271 >ASN~B 256 -4.29 87.59 -28.85 -5.33 88.12 -27.08 -4.81 87.85 -27.96 2 0 14.06 -999 ? O ACT B 271 >ILE~B 257 -0.40 84.52 -25.42 0.49 83.41 -25.82 0.04 83.97 -25.62 3 0 11.73 -999 ? O ACT B 271 >ALA~B 258 -4.70 84.35 -24.01 -5.26 85.50 -23.20 -4.98 84.93 -23.60 2 0 14.00 -999 ? O ACT B 271 >GLU~B 259 -7.90 86.25 -27.63 -8.38 87.54 -29.24 -8.14 86.90 -28.43 2 0 13.52 -999 ? CH3 ACT B 271 >ALA~B 260 -4.94 81.27 -28.62 -3.44 81.41 -29.10 -4.19 81.34 -28.86 2 0 7.05 -999 ? O ACT B 271 >TYR~B 261 -4.39 79.04 -22.82 -4.47 77.39 -20.64 -4.43 78.21 -21.73 3 0 11.36 -999 ? O ACT B 271 >GLN~B 262 -10.91 80.41 -23.99 -12.22 82.07 -23.85 -11.56 81.24 -23.92 2 0 14.02 -999 ? CH3 ACT B 271 >SER~B 263 -9.39 78.71 -28.36 -9.50 80.81 -29.58 -9.45 79.76 -28.97 2 0 8.20 -999 ? CH3 ACT B 271 >ALA~B 264 -7.28 75.53 -28.09 -5.84 75.43 -27.58 -6.56 75.48 -27.83 2 0 5.59 -999 ? O ACT B 271 >ILE~B 265 -9.56 75.11 -23.74 -9.23 75.15 -22.36 -9.39 75.13 -23.05 3 0 11.25 -999 ? O ACT B 271 >ASP~B 266 -13.81 76.52 -25.69 -13.29 78.46 -26.22 -13.55 77.49 -25.95 2 0 11.53 -999 ? CH3 ACT B 271 >HIS~B 267 -12.61 73.30 -31.83 -11.91 72.55 -33.67 -12.26 72.93 -32.75 3 0 7.26 -999 ? CH3 ACT B 271 >HIS.B 268 -16.40 78.13 -30.01 -17.96 76.73 -30.18 -17.18 77.43 -30.10 3 0 12.52 -999 ? CH3 ACT B 271