REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 14-MAR-08 3CJX COMPND PROTEIN OF UNKNOWN FUNCTION WITH A CUPIN-LIKE FOLD; COMPND 3 CHAIN: A, B, C, D, E, F, G, H; COMPND 4 FRAGMENT: RESIDUES 5-168; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: RALSTONIA EUTROPHA; SOURCE 3 ORGANISM_TAXID: 264198; SOURCE 4 STRAIN: JMP134; SOURCE 5 GENE: YP_298765.1, REUT_B4571; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 40 8 HET MSE A 47 8 HET MSE A 49 8 HET MSE A 70 8 HET MSE A 118 13 HET MSE B 40 8 HET MSE B 47 8 HET MSE B 49 8 HET MSE B 70 8 HET MSE B 118 8 HET MSE C 40 8 HET MSE C 47 8 HET MSE C 49 8 HET MSE C 70 8 HET MSE C 118 8 HET MSE D 40 8 HET MSE D 47 8 HET MSE D 49 8 HET MSE D 70 8 HET MSE D 118 8 HET MSE E 40 8 HET MSE E 47 8 HET MSE E 49 8 HET MSE E 70 8 HET MSE E 118 16 HET MSE F 40 8 HET MSE F 47 8 HET MSE F 49 8 HET MSE F 70 8 HET MSE F 118 8 HET MSE G 40 8 HET MSE G 47 8 HET MSE G 49 8 HET MSE G 70 8 HET MSE G 118 8 HET MSE H 40 8 HET MSE H 47 8 HET MSE H 49 8 HET MSE H 70 8 HET MSE H 118 8 HET SO4 A 201 5 HET SO4 B 201 5 HET SO4 C 201 5 HET SO4 D 201 5 HET CL D 202 1 HET SO4 E 201 5 HET CL E 202 1 HET SO4 F 201 5 HET SO4 G 201 5 HET CL G 202 1 HET SO4 H 201 5 HET SO4 H 202 5 HET CL H 203 1 HET GOL A 202 6 HET GOL A 203 6 HET GOL B 202 6 HET GOL B 203 6 HET GOL D 203 6 HET GOL D 204 6 HET GOL E 203 6 HET GOL G 203 6 HET GOL G 204 6 HET GOL G 205 6 SITE 1 AC1 3 HIS A 21 PRO A 22 GLY A 155 SITE 1 AC2 3 TYR B 78 PRO B 106 ARG B 107 SITE 1 AC3 3 TYR C 78 PRO C 106 ARG C 107 SITE 1 AC4 4 TYR D 78 PRO D 106 ARG D 107 ARG D 150 SITE 1 AC5 1 HOH D 179 SITE 1 AC6 3 TYR E 78 PRO E 106 ARG E 107 SITE 1 AC7 4 TYR F 78 PRO F 106 ARG F 107 ASP F 108 SITE 1 AC8 9 SER C 74 GLY C 75 ALA C 89 SER G 74 SITE 1 AC9 5 TYR G 79 THR G 80 GLU G 81 HIS G 101 SITE 1 BC1 3 HIS H 21 PRO H 22 GLY H 155 SITE 1 BC2 3 TYR H 78 PRO H 106 ARG H 107 SITE 1 BC3 5 THR A 15 VAL A 16 ASP A 17 HIS A 21 SITE 1 BC4 4 HIS A 62 HIS A 64 MSE A 70 TYR A 79 SITE 1 BC5 6 MSE A 118 SER A 120 THR B 67 MSE B 118 SITE 1 BC6 4 ASN B 109 GLU B 110 GLY B 111 GLU F 151 SITE 1 BC7 5 HIS D 21 PRO D 22 ASP D 153 ASN D 154 SITE 1 BC8 3 HIS C 69 HIS D 69 MSE D 118 SITE 1 BC9 4 HIS E 21 PRO E 22 ASN E 154 GLY E 155 SITE 1 CC1 3 MSE G 118 HIS H 69 MSE H 118 SITE 1 CC2 6 PHE G 23 ARG G 50 SER G 52 GLU G 114 SITE 1 CC3 3 HIS G 64 MSE G 70 TYR G 79 >ILE.A 7 20.94 -34.54 113.14 22.14 -35.35 112.98 21.54 -34.94 113.06 3 0 23.35 -999 ? O3 GOL B 202 >THR.A 8 17.56 -33.59 109.61 18.16 -33.26 107.55 17.86 -33.43 108.58 2 0 18.43 -999 ? O3 GOL B 202 >HIS.A 9 12.19 -34.99 112.03 11.00 -35.98 113.44 11.60 -35.49 112.73 3 0 19.56 -999 ? C1 GOL A 202 >GLN.A 10 12.05 -37.91 105.36 13.08 -38.34 103.52 12.56 -38.13 104.44 2 0 14.13 -999 ? C1 GOL A 202 >GLU.A 11 8.39 -37.47 111.26 6.72 -37.08 112.46 7.56 -37.27 111.86 2 0 16.55 -999 ? C1 GOL A 202 >LEU.A 13 9.21 -42.87 102.45 10.81 -44.26 102.96 10.01 -43.56 102.70 3 0 10.25 -999 ? O1 GOL A 202 >LEU^A 14 9.53 -38.54 98.90 9.72 -36.49 99.53 9.63 -37.51 99.22 3 0 10.04 -999 ? C1 GOL A 202 >THR^A 15 6.49 -42.28 97.93 5.60 -43.98 98.99 6.04 -43.13 98.46 2 0 -4.85 -999 ? O1 GOL A 202s >VAL^A 16 3.87 -42.52 95.19 3.81 -41.03 93.61 3.84 -41.77 94.40 3 0 -3.77 -999 ? C3 GOL A 202s >ASP^A 17 0.62 -46.05 95.72 -0.34 -47.87 95.14 0.14 -46.96 95.43 2 0 -5.69 -999 ? O1 GOL A 202s >THR.A 18 0.69 -45.55 90.91 2.46 -46.01 89.74 1.58 -45.78 90.32 2 0 7.53 -999 ? C3 GOL A 202 >THR.A 19 -2.27 -47.95 91.49 -1.49 -49.82 92.29 -1.88 -48.89 91.89 2 0 8.66 -999 ? O2 GOL A 202 >ALA.A 20 -4.10 -45.69 94.02 -3.45 -45.16 95.28 -3.78 -45.43 94.65 2 0 3.72 -999 ? O2 GOL A 202 >HIS.A 21 -4.44 -41.38 93.04 -4.56 -40.81 95.06 -4.50 -41.09 94.05 3 0 3.82 -999 ? O4 SO4 A 201s >PRO.A 22 -7.91 -41.89 88.11 -6.03 -43.10 88.37 -6.97 -42.49 88.24 3 0 -4.44 -999 ? O1 SO4 A 201s >PHE.A 23 -1.70 -43.87 84.39 0.32 -45.69 85.04 -0.69 -44.78 84.71 3 0 10.73 -999 ? O3 GOL A 202 >LEU.A 24 -2.51 -37.47 83.97 -2.28 -36.38 85.82 -2.39 -36.93 84.90 3 0 9.45 -999 ? O1 SO4 A 201 >LYS.A 25 -5.13 -38.99 80.31 -7.61 -42.68 83.00 -6.37 -40.83 81.66 2 0 8.73 -999 ? O1 SO4 A 201 >ALA~A 26 -3.95 -37.72 76.93 -5.24 -37.15 76.33 -4.60 -37.43 76.63 2 0 14.90 -999 ? O3 GOL A 203 >LEU~A 27 0.69 -36.61 77.88 2.47 -35.76 78.81 1.58 -36.18 78.34 3 0 9.88 -999 ? O3 GOL A 203 >GLY~A 28 -0.50 -32.57 75.89 -1.06 -33.17 75.87 -0.78 -32.87 75.88 1 0 13.42 -999 ? O3 GOL A 203 >GLY~A 29 -3.87 -33.46 74.32 -3.21 -33.90 74.27 -3.54 -33.68 74.30 1 0 15.40 -999 ? O3 GOL A 203 >HIS~A 30 -0.26 -35.62 71.78 0.82 -34.00 71.00 0.28 -34.81 71.39 3 0 11.92 -999 ? O3 GOL A 203 >GLU.A 31 -7.28 -40.29 72.37 -8.13 -39.35 74.09 -7.71 -39.82 73.23 2 0 17.04 -999 ? O1 SO4 A 201 >GLY.A 32 -3.27 -42.74 73.75 -3.04 -42.11 74.17 -3.15 -42.42 73.96 1 0 12.06 -999 ? O3 GOL A 203 >THR^A 33 -0.47 -41.37 75.93 1.36 -40.54 75.18 0.44 -40.96 75.55 2 0 7.55 -999 ? O3 GOL A 203 >ASP^A 34 -2.52 -42.72 79.98 -4.22 -42.63 78.73 -3.37 -42.67 79.35 2 0 13.37 -999 ? O3 GOL A 203 >ILE^A 35 1.72 -39.26 82.16 3.03 -39.56 81.49 2.38 -39.41 81.83 3 0 9.56 -999 ? O3 GOL A 203 >PHE^A 36 0.67 -42.15 88.12 -0.37 -41.79 90.65 0.15 -41.97 89.39 3 0 5.35 -999 ? O3 GOL A 202 >PRO^A 37 2.41 -37.01 87.74 3.51 -38.82 87.02 2.96 -37.92 87.38 3 0 8.14 -999 ? O3 GOL A 202 >LEU^A 38 7.35 -41.02 89.59 6.26 -42.85 89.15 6.80 -41.93 89.37 3 0 8.81 -999 ? O3 GOL A 202 >PHE^A 39 11.91 -37.04 90.94 13.84 -35.32 91.93 12.88 -36.18 91.44 3 0 7.87 -999 ? O3 GOL B 202 >MET?A 40 9.94 -33.86 88.29 6.42 -33.81 86.23 8.18 -33.84 87.26 2 0 12.43 -999 ? O3 GOL A 202 >ASP^A 41 14.25 -32.27 89.00 15.76 -30.92 89.64 15.01 -31.59 89.32 2 0 8.94 -999 ? O3 GOL B 202 >PRO.A 42 10.59 -28.35 86.95 12.58 -29.25 86.47 11.58 -28.80 86.71 3 0 13.24 -999 ? C1 GOL B 202 >TYR.A 43 14.53 -25.93 88.85 11.97 -24.88 89.24 13.25 -25.41 89.04 3 0 15.01 -999 ? O3 GOL B 202 >ASN.A 44 18.60 -31.13 87.65 19.40 -30.22 89.34 19.00 -30.67 88.49 2 0 8.40 -999 ? C2 GOL B 202 >GLY.A 45 16.10 -31.35 83.66 16.32 -31.75 84.36 16.21 -31.55 84.01 1 0 9.00 -999 ? O1 GOL B 202 >LEU^A 46 15.89 -35.10 86.19 16.52 -37.10 86.61 16.20 -36.10 86.40 3 0 4.82 -999 ? C1 GOL B 202 >MET?A 47 11.67 -36.60 85.06 9.39 -34.95 81.88 10.53 -35.78 83.47 2 0 9.09 -999 ? O2 GOL A 203 >VAL^A 48 10.87 -40.09 86.26 12.12 -41.17 87.67 11.50 -40.63 86.96 3 0 8.75 -999 ? C1 GOL B 202 >MET?A 49 7.46 -41.18 84.92 6.77 -37.67 84.64 7.12 -39.42 84.78 2 0 10.65 -999 ? O3 GOL A 203 >ARG^A 50 5.09 -47.13 85.86 2.74 -48.29 84.17 3.91 -47.71 85.02 2 0 12.26 -999 ? O3 GOL A 203 >ALA^A 51 3.56 -44.09 80.84 4.38 -43.64 79.64 3.97 -43.86 80.24 2 0 6.28 -999 ? O3 GOL A 203 >SER^A 52 0.65 -46.21 79.56 -1.31 -47.49 80.14 -0.33 -46.85 79.85 2 0 12.27 -999 ? O3 GOL A 203 >PHE^A 53 2.80 -45.53 75.40 4.80 -43.76 76.09 3.80 -44.65 75.75 3 0 5.43 -999 ? O3 GOL A 203 >ALA.A 54 -2.48 -47.36 73.63 -3.57 -46.37 73.23 -3.03 -46.86 73.43 2 0 13.07 -999 ? O3 GOL A 203 >PRO.A 55 -3.59 -51.09 71.71 -2.24 -49.34 71.24 -2.92 -50.21 71.47 3 0 14.53 -999 ? O3 GOL A 203 >GLY.A 56 -1.31 -48.19 67.18 -1.02 -47.85 67.80 -1.17 -48.02 67.49 1 0 14.13 -999 ? O3 GOL A 203 >LEU.A 57 0.79 -44.58 69.60 -0.83 -43.76 70.76 -0.02 -44.17 70.18 3 0 10.25 -999 ? O3 GOL A 203 >THR.A 58 3.31 -43.32 66.24 3.79 -43.75 64.22 3.55 -43.54 65.23 2 0 11.62 -999 ? O1 GOL A 203 >LEU.A 59 5.31 -40.48 69.56 4.16 -40.83 71.34 4.74 -40.65 70.45 3 0 6.45 -999 ? O3 GOL A 203 >PRO.A 60 5.25 -36.13 67.82 6.27 -37.96 67.03 5.76 -37.04 67.43 3 0 8.78 -999 ? O1 GOL A 203 >LEU^A 61 11.38 -37.45 65.11 12.27 -38.62 63.52 11.83 -38.03 64.31 3 0 8.46 -999 ? O1 GOL A 203 >HIS^A 62 10.23 -37.87 71.25 8.17 -37.73 71.64 9.20 -37.80 71.44 3 0 -4.38 -999 ? O1 GOL A 203s >PHE^A 63 17.55 -34.03 69.17 20.25 -33.48 69.53 18.90 -33.76 69.35 3 0 10.60 -999 ? O1 GOL A 203 >HIS^A 64 16.17 -38.51 73.55 14.43 -39.65 73.31 15.30 -39.08 73.43 3 0 -4.21 -999 ? O1 GOL A 203s >THR.A 65 19.43 -33.64 74.82 18.27 -31.84 75.16 18.85 -32.74 74.99 2 0 11.02 -999 ? O2 GOL A 203 >GLY.A 66 20.16 -35.97 77.77 19.68 -36.35 77.15 19.92 -36.16 77.46 1 0 8.18 -999 ? O1 GOL B 202 >THR.A 67 20.03 -39.71 78.54 21.49 -40.24 80.07 20.76 -39.97 79.31 2 0 5.55 -999 ? O1 GOL B 202 >VAL^A 68 16.92 -41.92 78.59 15.19 -41.65 77.30 16.05 -41.79 77.95 3 0 5.82 -999 ? O2 GOL A 203 >HIS^A 69 18.55 -44.70 82.32 20.62 -44.42 82.50 19.59 -44.56 82.41 3 0 6.53 -999 ? O1 GOL B 202 >MET?A 70 13.51 -47.04 79.95 10.50 -45.83 77.39 12.00 -46.44 78.67 2 0 -4.06 -999 ? C3 GOL A 203s >TYR^A 71 11.98 -52.02 83.09 11.52 -54.66 83.84 11.75 -53.34 83.47 3 0 13.78 -999 ? C3 GOL A 203 >THR^A 72 9.08 -51.92 79.59 8.69 -52.19 77.53 8.88 -52.05 78.56 2 0 10.11 -999 ? C3 GOL A 203 >ILE^A 73 5.99 -52.84 83.17 5.68 -52.22 84.35 5.83 -52.53 83.76 3 0 13.59 -999 ? O3 GOL A 203 >SER^A 74 4.40 -54.95 79.56 2.44 -54.25 80.81 3.42 -54.60 80.19 2 0 14.56 -999 ? O3 GOL A 203 >GLY.A 75 3.17 -54.66 76.01 3.93 -54.95 76.17 3.55 -54.81 76.09 1 0 13.53 -999 ? O3 GOL A 203 >CYH^A 76 5.26 -53.90 72.98 6.00 -54.83 70.46 5.63 -54.36 71.72 2 0 13.66 -999 ? O3 GOL A 203 >TRP^A 77 7.99 -49.98 74.47 11.17 -48.11 73.13 9.58 -49.05 73.80 3 0 6.76 -999 ? C3 GOL A 203 >TYR^A 78 8.57 -50.92 66.63 6.67 -50.31 64.70 7.62 -50.61 65.66 3 0 12.11 -999 ? C1 GOL A 203 >TYR^A 79 13.05 -46.24 69.01 13.35 -44.96 71.49 13.20 -45.60 70.25 3 0 -4.89 -999 ? C1 GOL A 203s >THR.A 80 10.75 -46.88 63.48 9.78 -45.25 62.44 10.26 -46.07 62.96 2 0 10.74 -999 ? O1 GOL A 203 >GLU.A 81 15.08 -44.59 62.94 13.65 -43.72 64.38 14.36 -44.16 63.66 2 0 8.38 -999 ? O1 GOL A 203 >TYR.A 82 16.94 -49.38 65.72 19.18 -47.71 65.62 18.06 -48.55 65.67 3 0 11.60 -999 ? O1 GOL A 203 >PRO.A 83 12.46 -52.22 61.44 12.48 -52.20 63.68 12.47 -52.21 62.56 3 0 14.63 -999 ? O1 GOL A 203 >GLY.A 84 13.67 -55.90 64.50 13.68 -55.28 65.01 13.67 -55.59 64.76 1 0 16.49 -999 ? C1 GOL A 203 >GLN.A 85 16.85 -54.53 67.55 18.63 -53.54 68.14 17.74 -54.03 67.85 2 0 14.37 -999 ? C1 GOL A 203 >GLN^A 87 12.14 -51.68 73.31 13.94 -52.74 73.76 13.04 -52.21 73.53 2 0 10.93 -999 ? C1 GOL A 203 >THR^A 88 8.58 -56.17 75.39 8.59 -57.72 73.85 8.59 -56.95 74.62 2 0 15.39 -999 ? C3 GOL A 203 >ALA.A 89 8.12 -57.31 79.03 7.15 -58.41 79.46 7.63 -57.86 79.25 2 0 16.69 -999 ? O3 GOL A 203 >GLY.A 90 11.35 -57.11 81.01 11.25 -56.69 80.34 11.30 -56.90 80.68 1 0 15.82 -999 ? C3 GOL A 203 >CYH^A 91 13.23 -55.11 78.36 12.57 -56.57 76.08 12.90 -55.84 77.22 2 0 14.36 -999 ? C3 GOL A 203 >TYR^A 92 17.46 -51.24 80.56 19.24 -49.15 80.89 18.35 -50.19 80.73 3 0 12.48 -999 ? O1 GOL B 202 >LEU^A 93 15.82 -49.04 75.88 16.19 -48.10 74.00 16.01 -48.57 74.94 3 0 8.02 -999 ? C1 GOL A 203 >TYR^A 94 21.89 -46.05 77.83 23.61 -43.84 77.78 22.75 -44.95 77.80 3 0 9.94 -999 ? O1 GOL B 202 >GLU^A 95 17.60 -43.74 73.01 15.75 -42.74 72.61 16.67 -43.24 72.81 2 0 4.19 -999 ? O1 GOL A 203 >PRO.A 96 23.19 -42.59 73.05 21.75 -42.12 74.71 22.47 -42.35 73.88 3 0 10.79 -999 ? O1 GOL A 203 >GLY.A 97 21.90 -37.81 74.48 22.32 -38.44 74.00 22.11 -38.13 74.24 1 0 10.82 -999 ? O1 GOL A 203 >GLY.A 98 22.13 -36.74 70.84 21.58 -37.31 71.06 21.86 -37.02 70.95 1 0 11.25 -999 ? O1 GOL A 203 >SER.A 99 19.92 -39.55 69.61 19.03 -40.88 71.47 19.48 -40.22 70.54 2 0 7.19 -999 ? O1 GOL A 203 >ILE^A 100 16.80 -37.99 66.57 16.59 -37.39 65.30 16.70 -37.69 65.94 3 0 8.61 -999 ? O1 GOL A 203 >HIS^A 101 15.92 -43.53 68.06 17.97 -43.93 68.24 16.95 -43.73 68.15 3 0 6.95 -999 ? O1 GOL A 203 >GLN.A 102 8.45 -42.18 65.16 7.76 -41.64 63.25 8.11 -41.91 64.20 2 0 9.83 -999 ? O1 GOL A 203 >PHE^A 103 7.22 -44.64 71.58 6.05 -46.34 73.46 6.64 -45.49 72.52 3 0 4.66 -999 ? O3 GOL A 203 >ASN^A 104 5.96 -47.39 66.56 6.68 -46.09 65.03 6.32 -46.74 65.80 2 0 10.10 -999 ? O1 GOL A 203 >THR.A 105 3.15 -49.10 69.50 2.01 -48.13 71.07 2.58 -48.61 70.29 2 0 9.79 -999 ? O3 GOL A 203 >PRO.A 106 3.87 -53.08 67.82 2.44 -51.36 67.49 3.16 -52.22 67.66 3 0 13.65 -999 ? O3 GOL A 203 >ARG.A 107 -4.33 -50.96 63.33 -5.05 -51.83 60.47 -4.69 -51.40 61.90 2 0 22.31 -999 ? O3 GOL A 203 >ASP.A 108 -0.82 -56.44 66.06 -0.27 -55.80 64.15 -0.54 -56.12 65.10 2 0 19.63 -999 ? O3 GOL A 203 >ASN.A 109 -0.39 -53.76 71.30 1.66 -53.35 70.94 0.64 -53.56 71.12 2 0 13.77 -999 ? O3 GOL A 203 >GLU.A 110 -5.25 -58.11 74.11 -5.80 -60.11 74.59 -5.53 -59.11 74.35 2 0 22.95 -999 ? O3 GOL A 203 >GLY.A 111 -3.52 -53.95 75.22 -2.89 -53.86 74.77 -3.21 -53.91 74.99 1 0 16.86 -999 ? O3 GOL A 203 >GLN.A 112 -3.41 -49.92 78.18 -3.51 -48.24 76.93 -3.46 -49.08 77.56 2 0 13.66 -999 ? O3 GOL A 203 >THR^A 113 2.13 -50.91 76.71 3.42 -50.98 74.99 2.78 -50.95 75.85 2 0 10.14 -999 ? O3 GOL A 203 >GLU^A 114 1.36 -51.00 81.37 0.22 -49.22 81.64 0.79 -50.11 81.51 2 0 12.65 -999 ? O3 GOL A 203 >VAL^A 115 6.82 -48.31 80.71 7.08 -47.39 78.77 6.95 -47.85 79.74 3 0 7.32 -999 ? O3 GOL A 203 >ILE^A 116 9.03 -47.23 84.83 9.87 -47.48 86.01 9.45 -47.35 85.42 3 0 11.36 -999 ? O3 GOL A 203 >PHE^A 117 10.31 -42.65 80.63 8.51 -40.58 80.21 9.41 -41.61 80.42 3 0 5.26 -999 ? O3 GOL A 203 >MET?A 118 13.91 -41.65 83.52 17.04 -41.06 86.30 15.48 -41.36 84.91 2 0 -3.72 -999 ? C1 GOL B 202s >LEU^A 119 13.19 -38.35 80.18 13.21 -37.41 78.20 13.20 -37.88 79.19 3 0 5.35 -999 ? O2 GOL A 203 >SER^A 120 17.18 -36.32 81.46 18.59 -37.40 83.06 17.89 -36.86 82.26 2 0 -3.50 -999 ? O1 GOL B 202s >GLY.A 121 17.35 -33.09 79.58 16.65 -33.48 79.80 17.00 -33.29 79.69 1 0 8.87 -999 ? O1 GOL B 202 >CYH.A 122 14.81 -31.92 77.14 13.80 -29.69 75.91 14.30 -30.80 76.53 2 0 11.04 -999 ? O2 GOL A 203 >ASN^A 123 11.46 -33.86 74.62 10.80 -35.56 73.56 11.13 -34.71 74.09 2 0 5.03 -999 ? O2 GOL A 203 >VAL^A 124 13.07 -31.38 70.90 14.60 -29.91 70.39 13.84 -30.64 70.64 3 0 10.83 -999 ? O1 GOL A 203 >ASN^A 125 8.85 -32.44 69.11 8.64 -33.08 71.15 8.75 -32.76 70.13 2 0 8.63 -999 ? O2 GOL A 203 >PHE^A 126 13.01 -32.14 64.84 14.96 -30.45 65.83 13.99 -31.30 65.34 3 0 12.20 -999 ? O1 GOL A 203 >THR.A 127 8.62 -34.43 61.90 7.82 -32.77 60.77 8.22 -33.60 61.33 2 0 14.74 -999 ? O1 GOL A 203 >ASP.A 129 10.45 -34.10 56.25 9.00 -32.64 56.93 9.73 -33.37 56.59 2 0 17.70 -999 ? O1 GOL A 203 >GLY.A 130 13.17 -32.45 59.98 12.45 -32.29 59.86 12.81 -32.37 59.92 1 0 15.05 -999 ? O1 GOL A 203 >THR.A 131 10.62 -29.70 60.65 9.03 -28.81 59.46 9.83 -29.26 60.05 2 0 17.97 -999 ? O1 GOL A 203 >TYR^A 132 11.30 -26.78 66.04 10.80 -25.80 68.58 11.05 -26.29 67.31 3 0 15.69 -999 ? O1 GOL A 203 >LEU^A 133 6.80 -30.41 66.21 5.71 -31.64 64.79 6.26 -31.03 65.50 3 0 13.39 -999 ? O1 GOL A 203 >GLY^A 134 8.21 -27.93 69.66 8.69 -28.56 69.47 8.45 -28.25 69.56 1 0 13.86 -999 ? O2 GOL A 203 >LEU^A 135 10.93 -27.35 73.51 13.00 -26.86 73.21 11.96 -27.11 73.36 3 0 13.39 -999 ? O2 GOL A 203 >SER^A 136 9.12 -30.64 75.84 7.31 -31.77 74.60 8.22 -31.21 75.22 2 0 9.52 -999 ? O2 GOL A 203 >ASP~A 137 12.13 -28.83 79.28 11.03 -27.05 79.60 11.58 -27.94 79.44 2 0 14.16 -999 ? O2 GOL A 203 >ALA~A 138 10.41 -31.03 82.60 11.45 -31.21 83.69 10.93 -31.12 83.15 2 0 11.96 -999 ? C1 GOL B 202 >GLY~A 139 8.84 -27.61 83.10 8.65 -28.19 82.55 8.75 -27.90 82.83 1 0 15.41 -999 ? O2 GOL A 203 >VAL~A 140 6.48 -27.91 80.13 6.59 -27.59 77.94 6.54 -27.75 79.03 3 0 14.15 -999 ? O2 GOL A 203 >ILE~A 141 6.24 -32.69 81.11 5.59 -33.48 80.05 5.91 -33.08 80.58 3 0 10.75 -999 ? O2 GOL A 203 >LYS~A 142 4.87 -30.30 84.70 5.02 -28.20 89.79 4.94 -29.25 87.25 2 0 14.02 -999 ? O3 GOL A 202 >ASN~A 143 2.85 -26.33 82.60 4.22 -24.89 83.39 3.54 -25.61 82.99 2 0 19.07 -999 ? O2 GOL A 203 >TRP~A 144 0.67 -29.04 78.54 2.98 -31.02 76.04 1.83 -30.03 77.29 3 0 14.23 -999 ? O3 GOL A 203 >VAL~A 145 0.48 -32.36 84.61 1.91 -33.72 85.61 1.19 -33.04 85.11 3 0 11.95 -999 ? O3 GOL A 202 >ASP~A 146 0.16 -28.51 87.60 1.85 -29.07 88.76 1.00 -28.79 88.18 2 0 12.80 -999 ? O3 GOL A 202 >ARG~A 147 -4.13 -27.21 80.94 -1.51 -25.51 81.10 -2.82 -26.36 81.02 2 0 18.91 -999 ? O1 SO4 A 201 >ALA~A 148 -4.38 -32.21 84.02 -3.49 -33.29 83.42 -3.94 -32.75 83.72 2 0 11.41 -999 ? O1 SO4 A 201 >ILE~A 149 -3.61 -32.67 88.84 -2.74 -33.15 89.93 -3.18 -32.91 89.38 3 0 8.71 -999 ? O4 SO4 A 201 >GLN~A 152 -8.01 -35.03 83.34 -6.58 -36.40 82.55 -7.30 -35.72 82.94 2 0 9.48 -999 ? O1 SO4 A 201 >ASP.A 153 -11.70 -34.07 89.10 -12.44 -34.25 91.06 -12.07 -34.16 90.08 2 0 6.50 -999 ? O1 SO4 A 201 >ASN.A 154 -6.36 -36.78 88.76 -5.44 -38.67 89.06 -5.90 -37.72 88.91 2 0 4.20 -999 ? O1 SO4 A 201 >GLY.A 155 -6.30 -36.62 93.49 -5.89 -37.06 92.95 -6.09 -36.84 93.22 1 0 -3.09 -999 ? O4 SO4 A 201s >LEU.A 156 -2.48 -38.39 91.31 -1.26 -37.74 89.69 -1.87 -38.07 90.50 3 0 4.87 -999 ? O3 GOL A 202 >ARG.A 157 -0.04 -36.29 98.00 1.44 -37.95 100.17 0.70 -37.12 99.09 2 0 -4.52 -999 ? C1 GOL A 202s >TYR.A 158 3.97 -35.12 90.73 3.75 -32.50 89.82 3.86 -33.81 90.28 3 0 8.77 -999 ? O3 GOL A 202 >ILE^A 159 8.62 -36.51 94.24 8.54 -36.52 95.62 8.58 -36.51 94.93 3 0 9.59 -999 ? O3 GOL A 202 >ALA^A 160 8.90 -32.21 92.63 7.79 -31.23 92.30 8.35 -31.72 92.46 2 0 12.32 -999 ? O3 GOL A 202 >ALA.A 161 12.19 -30.39 93.16 13.47 -30.75 92.41 12.83 -30.57 92.79 2 0 10.67 -999 ? O3 GOL B 202 >ALA.A 162 11.85 -26.67 94.06 11.62 -26.09 95.47 11.73 -26.38 94.76 2 0 16.17 -999 ? O3 GOL B 202 >VAL.A 163 13.80 -23.94 92.25 13.50 -21.84 91.67 13.65 -22.89 91.96 3 0 17.19 -999 ? O3 GOL B 202 >PRO.A 164 18.13 -24.50 92.12 16.65 -23.35 93.33 17.39 -23.93 92.73 3 0 15.21 -999 ? O1 GOL D 204 >THR^A 165 17.40 -19.75 95.58 15.52 -19.90 96.63 16.46 -19.82 96.11 2 0 14.48 -999 ? CL CL D 202 >TYR^A 166 20.34 -15.71 96.87 21.14 -14.32 94.57 20.74 -15.01 95.72 3 0 7.38 -999 ? CL CL D 202 >ALA.A 167 20.61 -19.93 101.01 21.97 -20.44 101.38 21.29 -20.18 101.20 2 0 11.96 -999 ? CL CL D 202 >ALA.A 168 18.62 -19.05 104.13 17.44 -19.89 104.62 18.03 -19.47 104.37 2 0 15.58 -999 ? CL CL D 202 >LEU.B 13 18.81 -50.37 69.90 17.12 -49.09 69.62 17.97 -49.73 69.76 3 0 10.53 -999 ? C1 GOL A 203 >LEU^B 14 22.53 -49.53 74.28 24.57 -49.17 73.69 23.55 -49.35 73.98 3 0 13.98 -999 ? C1 GOL A 203 >THR^B 15 19.02 -52.89 74.96 17.43 -53.80 73.75 18.23 -53.35 74.35 2 0 13.10 -999 ? C1 GOL A 203 >VAL^B 16 18.81 -55.72 77.54 20.20 -55.82 79.24 19.51 -55.77 78.39 3 0 16.62 -999 ? C1 GOL A 203 >ASP^B 17 15.67 -59.21 76.70 13.78 -60.22 76.89 14.73 -59.71 76.80 2 0 18.23 -999 ? C3 GOL A 203 >THR.B 18 15.86 -59.44 81.58 15.20 -57.69 82.69 15.53 -58.57 82.14 2 0 17.74 -999 ? C3 GOL A 203 >THR.B 19 13.70 -62.47 80.64 11.90 -61.68 79.75 12.80 -62.08 80.20 2 0 18.40 -999 ? O3 GOL B 203 >ALA.B 20 16.32 -63.81 78.21 16.86 -62.97 77.07 16.59 -63.39 77.64 2 0 21.69 -999 ? C3 GOL A 203 >HIS.B 21 20.60 -64.13 79.44 21.38 -64.10 77.50 20.99 -64.11 78.47 3 0 24.47 -999 ? C3 GOL A 203 >PRO.B 22 19.97 -67.80 84.10 18.74 -65.89 83.89 19.35 -66.85 83.99 3 0 20.05 -999 ? O3 GOL B 203 >PHE.B 23 17.48 -61.81 88.00 15.55 -59.89 87.31 16.51 -60.85 87.65 3 0 14.95 -999 ? O3 GOL B 203 >LEU.B 24 23.84 -62.17 88.78 25.03 -61.80 87.04 24.43 -61.98 87.91 3 0 21.66 -999 ? O3 GOL B 203 >LYS.B 25 22.26 -65.23 92.10 18.60 -66.96 89.17 20.43 -66.10 90.64 2 0 16.65 -999 ? O3 GOL B 203 >ALA~B 26 23.17 -64.12 95.67 23.67 -65.40 96.37 23.42 -64.76 96.02 2 0 19.38 -999 ? O3 GOL B 203 >LEU~B 27 24.15 -59.38 95.27 24.92 -57.50 94.56 24.53 -58.44 94.92 3 0 20.29 -999 ? O3 GOL B 203 >GLY~B 28 28.05 -60.63 97.46 27.45 -61.18 97.40 27.75 -60.90 97.43 1 0 22.02 -999 ? O1 SO4 B 201 >GLY~B 29 27.17 -64.08 98.77 26.66 -63.48 98.76 26.91 -63.78 98.76 1 0 21.05 -999 ? O1 SO4 B 201 >HIS~B 30 24.50 -60.56 101.14 25.89 -59.26 102.03 25.19 -59.91 101.59 3 0 17.56 -999 ? O1 SO4 B 201 >GLU.B 31 21.76 -68.13 100.07 21.66 -68.79 98.08 21.71 -68.46 99.07 2 0 18.46 -999 ? O3 GOL B 203 >GLY.B 32 17.93 -64.27 98.45 18.56 -63.95 98.11 18.25 -64.11 98.28 1 0 13.65 -999 ? O3 GOL B 203 >THR^B 33 19.20 -61.15 96.68 19.83 -59.37 97.68 19.51 -60.26 97.18 2 0 15.34 -999 ? C3 GOL B 203 >ASP^B 34 18.53 -62.87 92.29 18.50 -64.71 93.32 18.51 -63.79 92.81 2 0 14.55 -999 ? O3 GOL B 203 >ILE^B 35 21.16 -57.99 90.99 22.21 -57.48 91.72 21.69 -57.74 91.35 3 0 18.35 -999 ? O3 GOL B 203 >PHE^B 36 19.25 -59.12 84.49 19.80 -59.92 81.88 19.52 -59.52 83.18 3 0 20.22 -999 ? O3 GOL B 203 >PRO^B 37 24.08 -56.95 85.11 22.19 -56.09 85.89 23.14 -56.52 85.50 3 0 17.82 -999 ? O1 GOL B 202 >LEU^B 38 19.76 -52.36 83.39 17.94 -53.47 83.78 18.85 -52.91 83.58 3 0 14.29 -999 ? O1 GOL B 202 >PHE^B 39 23.54 -47.48 82.45 25.17 -45.35 81.65 24.36 -46.41 82.05 3 0 9.02 -999 ? O1 GOL B 202 >MET?B 40 26.60 -49.39 85.16 26.86 -53.07 87.14 26.73 -51.23 86.15 2 0 15.21 -999 ? C3 GOL B 202 >ASP^B 41 27.97 -45.09 84.78 29.18 -43.47 84.18 28.58 -44.28 84.48 2 0 9.27 -999 ? O2 GOL B 202 >PRO.B 42 32.11 -48.47 86.80 31.05 -46.58 87.37 31.58 -47.52 87.09 3 0 13.26 -999 ? O2 GOL B 202 >TYR.B 43 34.37 -44.28 85.25 35.68 -46.69 84.82 35.03 -45.49 85.03 3 0 14.92 -999 ? O2 GOL B 202 >ASN.B 44 28.77 -40.71 86.32 29.62 -39.55 84.78 29.19 -40.13 85.55 2 0 7.90 -999 ? O2 GOL B 202 >GLY.B 45 28.75 -43.34 90.33 28.31 -43.17 89.65 28.53 -43.25 89.99 1 0 8.84 -999 ? C3 GOL B 202 >LEU^B 46 25.03 -43.56 87.65 23.08 -42.86 87.09 24.05 -43.21 87.37 3 0 5.32 -999 ? C3 GOL B 202 >MET?B 47 23.81 -47.82 88.22 24.78 -50.34 91.63 24.30 -49.08 89.93 2 0 12.09 -999 ? C3 GOL B 202 >VAL^B 48 20.39 -48.94 87.03 19.18 -47.71 85.67 19.78 -48.32 86.35 3 0 9.38 -999 ? C1 GOL B 202 >MET?B 49 19.51 -52.49 88.06 23.14 -52.95 88.49 21.33 -52.72 88.28 2 0 13.98 -999 ? C3 GOL B 202 >ARG^B 50 13.80 -55.43 86.10 12.62 -57.61 88.11 13.21 -56.52 87.11 2 0 12.46 -999 ? O3 GOL B 203 >ALA^B 51 16.58 -57.02 91.69 16.93 -56.18 92.89 16.75 -56.60 92.29 2 0 14.08 -999 ? O3 GOL B 203 >SER^B 52 14.57 -60.06 92.79 13.44 -62.09 91.99 14.01 -61.07 92.39 2 0 9.98 -999 ? O3 GOL B 203 >PHE^B 53 14.93 -58.25 97.11 16.61 -56.11 96.55 15.77 -57.18 96.83 3 0 11.95 -999 ? C3 GOL B 203 >ALA.B 54 13.14 -63.77 98.34 14.11 -64.88 98.78 13.63 -64.33 98.56 2 0 10.18 -999 ? C3 GOL B 203 >PRO.B 55 9.36 -65.26 99.94 10.99 -63.84 100.61 10.17 -64.55 100.27 3 0 6.84 -999 ? C3 GOL B 203 >GLY.B 56 11.91 -63.13 104.76 12.29 -62.85 104.17 12.10 -62.99 104.46 1 0 5.91 -999 ? O1 SO4 B 201 >LEU.B 57 15.69 -60.87 102.83 16.59 -62.36 101.56 16.14 -61.62 102.19 3 0 9.74 -999 ? O1 SO4 B 201 >THR.B 58 16.55 -58.40 106.32 15.86 -58.11 108.33 16.20 -58.26 107.33 2 0 6.93 -999 ? O1 SO4 B 201 >LEU.B 59 19.52 -56.08 103.36 19.36 -57.24 101.56 19.44 -56.66 102.46 3 0 12.42 -999 ? O1 SO4 B 201 >PRO.B 60 23.83 -56.00 105.13 21.91 -55.21 106.08 22.87 -55.60 105.61 3 0 14.66 -999 ? O1 SO4 B 201 >LEU^B 61 22.09 -50.56 108.99 20.66 -50.42 110.66 21.37 -50.49 109.83 3 0 15.37 -999 ? O1 SO4 B 201 >HIS^B 62 22.94 -50.83 102.88 23.44 -52.81 102.39 23.19 -51.82 102.64 3 0 17.21 -999 ? O1 SO4 B 201 >PHE^B 63 25.15 -43.19 105.40 25.22 -40.47 104.89 25.18 -41.83 105.14 3 0 16.21 -999 ? O3 GOL B 202 >HIS.B 64 21.07 -43.94 100.64 19.31 -42.84 100.96 20.19 -43.39 100.80 3 0 11.74 -999 ? O3 GOL B 202 >THR.B 65 25.22 -41.14 99.92 27.28 -41.74 99.72 26.25 -41.44 99.82 2 0 12.37 -999 ? O3 GOL B 202 >GLY.B 66 23.42 -40.41 96.62 23.03 -40.90 97.14 23.22 -40.65 96.88 1 0 7.52 -999 ? O3 GOL B 202 >THR.B 67 19.84 -40.43 95.39 19.63 -38.86 93.90 19.74 -39.65 94.65 2 0 -3.90 -999 ? O3 GOL B 202s >VAL^B 68 17.74 -43.54 94.89 17.98 -45.31 96.03 17.86 -44.42 95.46 3 0 8.24 -999 ? O3 GOL B 202 >HIS^B 69 15.11 -41.74 91.12 15.21 -39.65 91.08 15.16 -40.69 91.10 3 0 5.54 -999 ? O3 GOL B 202 >MET?B 70 13.04 -47.10 93.19 13.99 -50.20 94.98 13.51 -48.65 94.08 2 0 14.00 -999 ? O3 GOL B 202 >TYR^B 71 8.41 -48.83 89.54 5.83 -49.44 88.65 7.12 -49.13 89.10 3 0 12.06 -999 ? C3 GOL A 202 >THR^B 72 8.48 -51.91 92.86 8.16 -52.31 94.92 8.32 -52.11 93.89 2 0 9.52 -999 ? O2 GOL B 203 >ILE^B 73 7.86 -54.80 89.07 8.52 -54.89 87.89 8.19 -54.84 88.48 3 0 11.35 -999 ? O3 GOL B 203 >SER^B 74 5.73 -56.98 92.29 6.87 -58.83 91.29 6.30 -57.90 91.79 2 0 6.56 -999 ? O3 GOL B 203 >GLY.B 75 5.83 -58.44 95.78 5.55 -57.69 95.65 5.69 -58.07 95.71 1 0 3.74 -999 ? O3 GOL B 203 >CYH^B 76 6.38 -56.47 98.96 5.00 -55.89 101.31 5.69 -56.18 100.13 2 0 5.44 -999 ? O2 GOL B 203 >TRP^B 77 10.16 -53.51 97.97 12.01 -50.37 99.39 11.08 -51.94 98.68 3 0 11.27 -999 ? O2 GOL B 203 >TYR^B 78 8.93 -53.33 105.75 9.48 -55.23 107.72 9.21 -54.28 106.73 3 0 -5.20 -999 ? O2 SO4 B 201s >TYR^B 79 13.57 -48.57 103.77 14.94 -48.16 101.37 14.25 -48.37 102.57 3 0 13.85 -999 ? O1 SO4 B 201 >THR.B 80 12.76 -51.07 109.13 14.19 -52.22 110.32 13.48 -51.65 109.72 2 0 9.18 -999 ? O1 SO4 B 201 >GLU.B 81 14.55 -46.43 108.73 15.93 -48.06 108.52 15.24 -47.24 108.63 2 0 13.48 -999 ? O1 SO4 B 201 >TYR.B 82 10.31 -44.90 106.81 12.04 -42.76 107.06 11.18 -43.83 106.94 3 0 13.66 -999 ? O1 GOL A 202 >PRO.B 83 7.36 -49.59 110.86 7.57 -49.37 108.64 7.47 -49.48 109.75 3 0 9.24 -999 ? O2 SO4 B 201 >GLY.B 84 3.92 -48.16 107.76 4.55 -48.12 107.27 4.23 -48.14 107.52 1 0 10.93 -999 ? O2 SO4 B 201 >GLN.B 85 5.07 -44.94 104.70 6.11 -43.17 104.19 5.59 -44.06 104.45 2 0 8.13 -999 ? O1 GOL A 202 >LYS.B 86 5.30 -50.84 102.65 4.29 -53.17 107.41 4.79 -52.01 105.03 2 0 6.18 -999 ? O2 SO4 B 201 >GLN^B 87 8.25 -49.36 99.26 7.31 -47.55 98.70 7.78 -48.46 98.98 2 0 7.81 -999 ? O1 GOL A 202 >THR^B 88 4.19 -53.07 96.61 2.51 -53.13 97.97 3.35 -53.10 97.29 2 0 6.48 -999 ? O2 GOL B 203 >ALA.B 89 3.30 -53.36 92.89 2.34 -54.36 92.28 2.82 -53.86 92.59 2 0 7.74 -999 ? O2 GOL B 203 >GLY.B 90 3.29 -49.93 91.26 3.70 -50.04 91.92 3.49 -49.98 91.59 1 0 9.82 -999 ? O1 GOL A 202 >CYH^B 91 4.93 -48.07 94.13 3.46 -48.81 96.30 4.19 -48.44 95.21 2 0 6.46 -999 ? O1 GOL A 202 >TYR^B 92 8.52 -43.42 92.29 10.60 -41.58 92.14 9.56 -42.50 92.21 3 0 9.92 -999 ? C3 GOL A 202 >LEU^B 93 10.57 -45.33 97.09 11.19 -44.97 99.15 10.88 -45.15 98.12 3 0 10.13 -999 ? O1 GOL A 202 >TYR^B 94 13.13 -38.89 95.57 15.18 -37.03 95.64 14.15 -37.96 95.61 3 0 8.25 -999 ? O3 GOL B 202 >GLU^B 95 15.24 -43.45 99.96 16.35 -45.19 100.42 15.79 -44.32 100.19 2 0 12.85 -999 ? O3 GOL B 202 >PRO.B 96 16.13 -37.38 100.47 16.90 -38.66 98.84 16.52 -38.02 99.65 3 0 10.31 -999 ? O3 GOL B 202 >GLY.B 97 21.10 -38.69 99.62 20.53 -38.28 100.06 20.82 -38.48 99.84 1 0 9.62 -999 ? O3 GOL B 202 >GLY.B 98 22.22 -38.88 103.25 21.70 -39.41 103.08 21.96 -39.14 103.17 1 0 13.36 -999 ? O3 GOL B 202 >ILE^B 100 21.15 -44.63 107.80 21.50 -45.09 109.11 21.33 -44.86 108.46 3 0 19.21 -999 ? O1 SO4 B 201 >HIS.B 101 16.51 -45.79 104.68 15.91 -43.79 104.53 16.21 -44.79 104.60 3 0 16.29 -999 ? O3 GOL B 202 >GLN.B 102 17.58 -53.33 107.72 17.92 -54.12 109.68 17.75 -53.73 108.70 2 0 10.46 -999 ? O1 SO4 B 201 >PHE^B 103 15.45 -54.18 101.15 13.85 -55.24 99.14 14.65 -54.71 100.14 3 0 11.32 -999 ? O1 SO4 B 201 >ASN^B 104 12.40 -55.82 105.88 13.52 -55.08 107.48 12.96 -55.45 106.68 2 0 6.48 -999 ? O1 SO4 B 201 >THR.B 105 10.94 -58.59 102.82 12.07 -59.54 101.23 11.50 -59.07 102.03 2 0 8.00 -999 ? O1 SO4 B 201 >PRO.B 106 6.86 -58.19 104.27 8.60 -59.57 104.60 7.73 -58.88 104.44 3 0 -4.16 -999 ? O2 SO4 B 201s >ARG.B 107 10.07 -63.37 109.43 8.55 -63.49 112.10 9.31 -63.43 110.77 2 0 -4.06 -999 ? O4 SO4 B 201s >ASP.B 108 3.74 -63.86 105.72 3.36 -61.82 105.84 3.55 -62.84 105.78 2 0 4.61 -999 ? O3 SO4 B 201 >ASN.B 109 6.78 -62.28 100.69 6.88 -60.16 100.86 6.83 -61.22 100.77 2 0 -3.86 -999 ? C3 GOL B 203s >GLU.B 110 1.86 -66.10 99.77 -0.17 -65.69 99.31 0.84 -65.90 99.54 2 0 -3.74 -999 ? O1 GOL B 203s >GLY.B 111 6.71 -64.97 96.20 6.80 -64.40 96.76 6.76 -64.69 96.48 1 0 -3.77 -999 ? O3 GOL B 203s >GLN.B 112 11.10 -64.60 93.61 12.81 -64.65 94.90 11.95 -64.62 94.26 2 0 8.82 -999 ? O3 GOL B 203 >THR^B 113 9.76 -59.15 95.26 9.38 -58.00 97.03 9.57 -58.57 96.15 2 0 5.87 -999 ? C3 GOL B 203 >GLU^B 114 9.86 -59.51 90.56 11.69 -60.60 90.41 10.78 -60.06 90.49 2 0 9.52 -999 ? O3 GOL B 203 >VAL^B 115 12.17 -54.01 91.72 12.93 -53.85 93.77 12.55 -53.93 92.74 3 0 11.89 -999 ? O3 GOL B 203 >ILE^B 116 13.43 -51.49 87.87 13.21 -50.64 86.72 13.32 -51.07 87.30 3 0 13.89 -999 ? C1 GOL B 202 >PHE^B 117 17.52 -50.18 92.44 19.62 -51.97 92.92 18.57 -51.07 92.68 3 0 12.74 -999 ? C3 GOL B 202 >MET?B 118 18.61 -46.24 89.93 18.80 -42.87 87.39 18.71 -44.55 88.66 2 0 -4.19 -999 ? C1 GOL B 202s >LEU^B 119 21.74 -47.01 93.26 22.30 -47.29 95.33 22.02 -47.15 94.30 3 0 9.64 -999 ? C3 GOL B 202 >SER^B 120 23.74 -42.81 92.56 22.85 -41.12 91.00 23.30 -41.96 91.78 2 0 -3.31 -999 ? C3 GOL B 202s >GLY.B 121 26.72 -42.53 94.87 26.52 -43.24 94.52 26.62 -42.88 94.69 1 0 8.80 -999 ? C3 GOL B 202 >CYH^B 122 27.64 -45.36 97.20 29.57 -44.45 98.85 28.61 -44.91 98.03 2 0 14.04 -999 ? C3 GOL B 202 >ASN^B 123 25.78 -48.42 100.34 23.89 -48.10 99.47 24.83 -48.26 99.91 2 0 13.83 -999 ? O3 GOL B 202 >VAL^B 124 28.70 -47.23 103.56 29.93 -45.73 104.44 29.32 -46.48 104.00 3 0 18.40 -999 ? O3 GOL B 202 >ASN^B 125 28.04 -51.83 104.60 27.54 -51.85 102.51 27.79 -51.84 103.55 2 0 19.57 -999 ? O3 GOL B 202 >PHE^B 126 27.63 -48.17 109.26 29.10 -45.93 108.45 28.36 -47.05 108.85 3 0 22.15 -999 ? O3 GOL B 202 >LEU.B 135 32.90 -48.36 100.30 33.50 -46.40 100.81 33.20 -47.38 100.55 3 0 18.65 -999 ? C3 GOL B 202 >SER^B 136 29.72 -50.37 97.95 28.90 -52.25 99.24 29.31 -51.31 98.59 2 0 18.37 -999 ? C3 GOL B 202 >ASP^B 137 30.84 -47.12 94.65 32.79 -47.93 94.57 31.81 -47.53 94.61 2 0 15.66 -999 ? C3 GOL B 202 >ALA~B 138 28.91 -49.00 91.15 28.58 -47.99 90.06 28.74 -48.49 90.61 2 0 11.65 -999 ? C3 GOL B 202 >GLY~B 139 32.51 -50.18 90.68 31.95 -50.48 91.20 32.23 -50.33 90.94 1 0 15.98 -999 ? C3 GOL B 202 >VAL~B 140 32.44 -52.75 93.47 32.83 -52.71 95.63 32.64 -52.73 94.55 3 0 18.68 -999 ? C3 GOL B 202 >ILE~B 141 27.66 -53.28 92.32 27.06 -53.92 93.38 27.36 -53.60 92.85 3 0 16.23 -999 ? C3 GOL B 202 >LYS~B 142 30.34 -54.15 88.74 32.79 -53.66 83.97 31.56 -53.90 86.35 2 0 19.06 -999 ? O2 GOL B 202 >ASN~B 143 34.43 -55.91 90.85 35.60 -54.15 90.42 35.01 -55.03 90.63 2 0 20.94 -999 ? C3 GOL B 202 >TRP~B 144 29.83 -60.60 93.99 26.49 -61.51 92.14 28.16 -61.05 93.06 3 0 23.39 -999 ? C3 GOL B 202 >VAL~B 145 28.64 -58.70 88.42 27.12 -57.39 87.59 27.88 -58.04 88.00 3 0 20.12 -999 ? C3 GOL B 202 >ASP~B 146 32.58 -58.57 85.60 31.93 -56.78 84.66 32.26 -57.67 85.13 2 0 21.14 -999 ? O1 GOL B 202 >ARG~B 147 35.41 -62.49 91.13 36.56 -59.75 92.07 35.99 -61.12 91.60 2 0 25.96 -999 ? C3 GOL B 202 >ALA~B 148 29.27 -63.71 88.77 28.06 -62.99 89.36 28.66 -63.35 89.07 2 0 24.57 -999 ? O3 GOL B 203 >ILE~B 149 28.94 -62.57 84.03 28.47 -61.66 83.06 28.70 -62.12 83.54 3 0 24.65 -999 ? O1 GOL B 202 >GLU~B 151 32.98 -67.27 89.54 33.34 -66.03 91.27 33.16 -66.65 90.41 2 0 29.52 -999 ? O3 GOL B 203 >GLN~B 152 26.60 -67.56 89.14 25.10 -66.22 89.86 25.85 -66.89 89.50 2 0 22.02 -999 ? O3 GOL B 203 >ASP.B 153 28.33 -70.75 83.21 28.68 -71.37 81.22 28.51 -71.06 82.22 2 0 30.12 -999 ? O3 GOL B 203 >ASN.B 154 25.07 -65.86 83.84 23.21 -64.92 83.47 24.14 -65.39 83.65 2 0 22.99 -999 ? O3 GOL B 203 >GLY.B 155 25.48 -65.33 79.13 25.00 -65.02 79.67 25.24 -65.18 79.40 1 0 27.46 -999 ? O3 GOL B 203 >LEU.B 156 22.93 -61.69 81.19 23.86 -60.71 82.99 23.40 -61.20 82.09 3 0 22.74 -999 ? O1 GOL B 202 >ARG.B 157 24.86 -58.59 74.90 24.01 -57.73 72.06 24.44 -58.16 73.48 2 0 20.00 -999 ? C1 GOL A 203 >TYR.B 158 25.96 -55.19 82.33 28.56 -55.28 83.29 27.26 -55.24 82.81 3 0 17.81 -999 ? O1 GOL B 202 >ILE^B 159 24.36 -50.59 78.92 24.37 -50.66 77.55 24.37 -50.63 78.23 3 0 14.24 -999 ? O1 GOL B 202 >ALA^B 160 28.56 -50.02 80.70 29.62 -51.07 81.03 29.09 -50.54 80.87 2 0 15.71 -999 ? O1 GOL B 202 >ALA.B 161 30.18 -46.59 80.53 29.64 -45.42 81.33 29.91 -46.00 80.93 2 0 11.79 -999 ? O1 GOL B 202 >ALA.B 162 33.92 -46.59 79.88 34.60 -46.80 78.52 34.26 -46.70 79.20 2 0 17.39 -999 ? O1 GOL B 202 >VAL.B 163 36.23 -44.22 81.69 38.34 -44.14 82.27 37.28 -44.18 81.98 3 0 17.04 -999 ? O2 GOL B 202 >PRO.B 164 34.98 -40.03 81.44 36.36 -41.40 80.39 35.67 -40.72 80.91 3 0 15.05 -999 ? O2 GOL B 202 >THR^B 165 39.98 -40.44 78.22 39.96 -42.30 77.14 39.97 -41.37 77.68 2 0 19.16 -999 ? O3 GOL D 204 >TYR^B 166 44.17 -37.07 77.21 45.53 -35.88 79.35 44.85 -36.47 78.28 3 0 16.32 -999 ? O3 GOL D 204 >ALA.B 167 40.02 -37.37 72.97 39.28 -36.10 72.58 39.65 -36.73 72.78 2 0 17.51 -999 ? C3 GOL D 204 >ALA.B 168 41.32 -39.10 69.88 40.70 -40.33 69.27 41.01 -39.72 69.57 2 0 22.96 -999 ? C3 GOL D 204 >LEU.C 13 46.11 -36.61 86.22 46.15 -36.57 88.40 46.13 -36.59 87.31 3 0 14.93 -999 ? O3 GOL D 204 >LEU^C 14 41.98 -37.05 82.45 41.70 -39.00 81.54 41.84 -38.02 82.00 3 0 14.19 -999 ? O3 GOL D 204 >THR^C 15 44.61 -32.90 82.53 46.57 -32.28 83.26 45.59 -32.59 82.89 2 0 13.26 -999 ? O3 GOL D 204 >VAL^C 16 44.33 -30.03 80.02 42.71 -29.93 78.60 43.52 -29.98 79.31 3 0 11.73 -999 ? O3 GOL D 204 >ASP^C 17 48.12 -27.01 80.21 49.10 -25.17 80.55 48.61 -26.09 80.38 2 0 7.69 -999 ? C3 GOL G 204 >THR.C 18 44.73 -24.08 78.41 43.04 -23.57 79.66 43.89 -23.82 79.03 2 0 8.37 -999 ? O2 GOL G 204 >THR.C 19 47.89 -21.90 78.25 48.62 -21.51 80.28 48.25 -21.71 79.26 2 0 4.17 -999 ? O2 GOL G 204 >ALA.C 20 49.89 -24.59 76.30 50.05 -26.02 76.79 49.97 -25.31 76.54 2 0 8.88 -999 ? O2 GOL G 204 >HIS.C 21 48.38 -26.62 72.60 49.59 -28.31 72.87 48.98 -27.47 72.73 3 0 11.79 -999 ? O2 GOL G 204 >PRO.C 22 47.36 -21.81 69.31 46.58 -21.94 71.43 46.97 -21.87 70.37 3 0 9.90 -999 ? O2 GOL G 204 >PHE.C 23 41.33 -20.22 73.72 41.05 -20.22 76.49 41.19 -20.22 75.10 3 0 9.02 -999 ? O2 GOL G 204 >LEU.C 24 39.43 -23.79 68.72 40.21 -25.85 68.67 39.82 -24.82 68.70 3 0 15.55 -999 ? O2 GOL G 204 >LYS.C 25 39.22 -19.47 66.75 43.69 -17.51 69.18 41.45 -18.49 67.96 2 0 11.14 -999 ? O2 GOL G 204 >ALA~C 26 35.75 -18.28 65.67 36.02 -17.78 64.27 35.89 -18.03 64.97 2 0 12.21 -999 ? O2 SO4 H 202 >LEU~C 27 32.85 -21.02 68.40 31.89 -22.78 69.22 32.37 -21.90 68.81 3 0 17.56 -999 ? C3 GOL D 204 >GLY~C 28 30.90 -21.67 64.19 31.51 -21.12 64.21 31.20 -21.40 64.20 1 0 16.55 -999 ? O3 SO4 H 202 >GLY~C 29 32.62 -19.02 62.04 32.35 -18.89 62.76 32.48 -18.95 62.40 1 0 12.76 -999 ? O3 SO4 H 202 >HIS~C 30 29.36 -16.78 65.10 27.39 -17.14 64.48 28.37 -16.96 64.79 3 0 15.04 -999 ? O3 SO4 H 202 >GLU.C 31 36.10 -11.88 64.14 37.86 -12.24 65.19 36.98 -12.06 64.67 2 0 10.36 -999 ? O2 SO4 H 202 >GLY.C 32 35.51 -12.86 68.37 35.38 -13.67 68.28 35.45 -13.26 68.33 1 0 13.83 -999 ? O3 SO4 H 202 >THR^C 33 34.28 -16.02 70.07 32.31 -16.64 70.53 33.30 -16.33 70.29 2 0 15.05 -999 ? O3 SO4 C 201 >ASP^C 34 38.62 -17.75 70.83 39.06 -16.31 69.31 38.84 -17.03 70.07 2 0 13.20 -999 ? O1 GOL G 204 >ILE^C 35 35.76 -22.35 72.67 34.50 -22.71 71.94 35.13 -22.53 72.31 3 0 13.90 -999 ? C3 GOL D 204 >PHE^C 36 41.63 -24.58 75.31 43.91 -26.18 75.19 42.77 -25.38 75.25 3 0 10.62 -999 ? O2 GOL G 204 >PRO^C 37 38.53 -28.29 73.16 37.89 -26.91 74.81 38.21 -27.60 73.98 3 0 12.56 -999 ? C3 GOL D 204 >LEU^C 38 37.86 -28.35 79.72 38.90 -26.50 80.07 38.38 -27.42 79.89 3 0 7.31 -999 ? C3 GOL D 204 >PHE^C 39 34.43 -33.45 80.54 33.21 -35.95 80.99 33.82 -34.70 80.76 3 0 10.31 -999 ? O3 GOL D 204 >MET?C 40 32.82 -32.96 76.33 33.75 -30.52 73.24 33.29 -31.74 74.79 2 0 13.50 -999 ? C3 GOL D 204 >ASP^C 41 30.03 -35.89 78.27 29.04 -37.69 78.66 29.53 -36.79 78.46 2 0 10.76 -999 ? O1 GOL B 202 >PRO.C 42 29.53 -35.96 72.58 28.24 -35.74 74.39 28.89 -35.85 73.49 3 0 14.75 -999 ? O1 GOL B 202 >TYR.C 43 27.50 -40.13 74.37 28.96 -40.18 71.99 28.23 -40.15 73.18 3 0 14.40 -999 ? O1 GOL B 202 >ASN.C 44 25.94 -37.25 80.18 26.14 -39.19 80.96 26.04 -38.22 80.57 2 0 7.00 -999 ? O1 GOL B 202 >GLY.C 45 24.70 -33.84 77.20 25.18 -34.01 77.87 24.94 -33.92 77.53 1 0 10.41 -999 ? O1 GOL B 202 >LEU^C 46 27.50 -32.69 80.48 28.87 -32.35 82.14 28.18 -32.52 81.31 3 0 9.89 -999 ? C2 GOL D 204 >MET?C 47 30.36 -29.87 78.28 29.39 -27.40 74.85 29.87 -28.64 76.56 2 0 12.14 -999 ? C2 GOL D 204 >VAL^C 48 32.97 -27.92 80.25 33.45 -28.45 82.30 33.21 -28.19 81.27 3 0 5.34 -999 ? C3 GOL D 204 >MET?C 49 34.79 -25.26 78.25 33.75 -27.04 75.23 34.27 -26.15 76.74 2 0 10.71 -999 ? C3 GOL D 204 >ARG^C 50 39.56 -21.29 80.95 39.91 -18.51 79.53 39.73 -19.90 80.24 2 0 7.88 -999 ? C1 GOL G 204 >ALA^C 51 35.61 -19.26 76.21 34.11 -19.15 76.08 34.86 -19.20 76.15 2 0 11.45 -999 ? C1 GOL D 204 >SER^C 52 37.36 -15.99 75.34 39.58 -15.11 75.19 38.47 -15.55 75.27 2 0 8.81 -999 ? O1 GOL G 204 >PHE^C 53 33.22 -14.10 74.75 31.79 -16.43 75.24 32.50 -15.26 75.00 3 0 13.29 -999 ? O3 SO4 C 201 >ALA.C 54 36.35 -9.81 72.09 36.58 -9.67 70.60 36.47 -9.74 71.35 2 0 12.06 -999 ? O3 SO4 C 201 >PRO.C 55 36.95 -5.67 73.17 35.16 -6.98 72.81 36.05 -6.32 72.99 3 0 9.17 -999 ? O1 SO4 C 201 >GLY.C 56 31.39 -5.28 71.43 31.56 -6.03 71.54 31.48 -5.66 71.48 1 0 5.62 -999 ? O3 SO4 C 201 >LEU.C 57 30.51 -9.98 71.03 32.26 -10.75 69.98 31.38 -10.37 70.50 3 0 9.32 -999 ? O3 SO4 C 201 >THR.C 58 26.11 -9.51 70.65 24.63 -7.94 70.66 25.37 -8.72 70.66 2 0 6.85 -999 ? O3 SO4 C 201 >LEU.C 59 26.16 -14.32 71.01 28.31 -14.62 71.02 27.24 -14.47 71.01 3 0 11.99 -999 ? O3 SO4 C 201 >PRO.C 60 23.67 -16.05 67.39 23.00 -14.65 69.02 23.33 -15.35 68.20 3 0 14.45 -999 ? O3 SO4 C 201 >HIS^C 62 22.09 -19.23 71.76 23.68 -18.90 70.42 22.89 -19.06 71.09 3 0 17.00 -999 ? O3 SO4 C 201 >PHE^C 63 14.89 -22.16 74.81 13.27 -23.52 76.58 14.08 -22.84 75.69 3 0 17.79 -999 ? O2 GOL A 203 >HIS^C 64 19.87 -21.89 78.90 19.13 -20.81 80.54 19.50 -21.35 79.72 3 0 14.19 -999 ? O1 GOL D 204 >THR.C 65 17.47 -26.37 77.64 17.67 -27.74 75.96 17.57 -27.06 76.80 2 0 14.20 -999 ? O2 GOL A 203 >GLY.C 66 19.62 -27.46 80.61 19.75 -26.69 80.34 19.69 -27.08 80.47 1 0 12.43 -999 ? O1 GOL B 202 >THR.C 67 21.44 -25.79 83.48 21.44 -27.18 85.10 21.44 -26.48 84.29 2 0 10.74 -999 ? O1 GOL D 204 >VAL^C 68 24.42 -23.46 83.05 24.53 -21.96 81.49 24.47 -22.71 82.27 3 0 8.48 -999 ? O1 GOL D 204 >HIS^C 69 26.75 -24.82 87.20 25.31 -25.68 88.46 26.03 -25.25 87.83 3 0 -5.69 -999 ? O1 GOL D 204s >MET?C 70 29.36 -19.95 84.55 29.52 -18.13 81.08 29.44 -19.04 82.82 2 0 8.39 -999 ? O1 GOL D 204 >TYR^C 71 34.30 -18.37 87.83 36.05 -16.98 89.49 35.17 -17.67 88.66 3 0 7.14 -999 ? C1 GOL D 204 >THR^C 72 33.87 -15.05 84.84 32.61 -13.49 84.09 33.24 -14.27 84.47 2 0 8.28 -999 ? O2 SO4 G 201 >ILE^C 73 38.60 -15.96 84.32 39.37 -17.11 84.10 38.99 -16.53 84.21 3 0 7.60 -999 ? O2 SO4 G 201 >SER^C 74 38.20 -11.54 83.62 39.80 -11.98 81.91 39.00 -11.76 82.76 2 0 -4.52 -999 ? O2 SO4 G 201s >GLY.C 75 36.58 -8.79 81.56 36.27 -9.03 82.27 36.43 -8.91 81.91 1 0 -3.80 -999 ? O1 SO4 G 201s >CYH^C 76 32.90 -8.02 81.43 31.08 -6.02 81.84 31.99 -7.02 81.63 2 0 7.68 -999 ? O4 SO4 C 201 >TRP^C 77 30.81 -12.39 80.98 27.27 -14.02 81.37 29.04 -13.20 81.18 3 0 11.99 -999 ? O2 SO4 G 201 >TYR^C 78 25.41 -6.87 79.55 25.10 -5.11 77.41 25.26 -5.99 78.48 3 0 -5.07 -999 ? O4 SO4 C 201s >TYR^C 79 22.51 -13.20 79.95 23.68 -15.73 80.02 23.10 -14.47 79.98 3 0 13.33 -999 ? O3 SO4 C 201 >THR.C 80 20.49 -8.29 77.30 19.90 -8.02 75.25 20.20 -8.15 76.28 2 0 8.97 -999 ? O3 SO4 C 201 >TYR.C 82 18.74 -10.28 83.69 16.63 -12.08 83.90 17.69 -11.18 83.79 3 0 15.29 -999 ? O4 SO4 C 201 >PRO.C 83 20.02 -3.93 81.39 21.36 -5.56 82.11 20.69 -4.74 81.75 3 0 8.93 -999 ? O4 SO4 C 201 >GLY.C 84 22.07 -4.13 85.72 22.24 -4.88 85.48 22.15 -4.50 85.60 1 0 10.78 -999 ? O4 SO4 C 201 >GLN.C 85 21.71 -8.14 87.90 20.60 -9.88 88.48 21.15 -9.01 88.19 2 0 9.88 -999 ? CL CL D 202 >LYS.C 86 26.96 -7.41 84.57 25.60 -2.66 82.54 26.28 -5.03 83.55 2 0 6.22 -999 ? O4 SO4 C 201 >GLN^C 87 27.70 -12.07 84.63 27.13 -12.51 86.66 27.42 -12.29 85.64 2 0 9.55 -999 ? CL CL D 202 >THR^C 88 32.99 -9.31 85.98 32.38 -7.38 86.72 32.69 -8.35 86.35 2 0 6.84 -999 ? O3 SO4 G 201 >ALA.C 89 36.08 -10.95 87.59 37.40 -10.26 87.84 36.74 -10.60 87.72 2 0 -3.50 -999 ? O2 SO4 G 201s >GLY.C 90 35.09 -13.39 90.32 34.60 -13.21 89.74 34.84 -13.30 90.03 1 0 7.97 -999 ? O2 SO4 G 201 >CYH^C 91 31.43 -13.53 89.29 30.78 -10.87 89.19 31.11 -12.20 89.24 2 0 7.91 -999 ? CL CL D 202 >TYR^C 92 28.77 -18.93 90.37 27.19 -21.19 90.16 27.98 -20.06 90.26 3 0 6.09 -999 ? O1 GOL D 204 >LEU^C 93 25.98 -16.60 86.22 24.10 -15.96 85.30 25.04 -16.28 85.76 3 0 9.96 -999 ? O1 GOL D 204 >TYR^C 94 22.30 -21.93 89.10 20.45 -24.00 88.85 21.38 -22.96 88.97 3 0 10.32 -999 ? O1 GOL D 204 >GLU^C 95 20.86 -18.63 83.33 21.58 -18.05 81.42 21.22 -18.34 82.37 2 0 12.70 -999 ? O1 GOL D 204 >PRO.C 96 16.80 -21.43 86.22 18.69 -22.40 85.55 17.74 -21.92 85.88 3 0 13.89 -999 ? O1 GOL D 204 >GLY.C 97 17.22 -24.80 82.31 16.73 -24.34 82.79 16.97 -24.57 82.55 1 0 14.83 -999 ? O1 GOL B 202 >GLY.C 98 14.46 -23.50 80.01 15.01 -23.01 80.20 14.73 -23.26 80.11 1 0 17.45 -999 ? O1 GOL B 202 >ILE^C 100 15.04 -17.42 75.80 14.25 -16.67 74.88 14.65 -17.04 75.34 3 0 18.92 -999 ? O3 SO4 C 201 >HIS^C 101 21.01 -17.00 77.85 22.13 -18.77 77.60 21.57 -17.89 77.72 3 0 14.76 -999 ? O1 GOL D 204 >GLN.C 102 21.59 -11.52 72.98 20.57 -10.31 71.60 21.08 -10.91 72.29 2 0 10.38 -999 ? O3 SO4 C 201 >PHE^C 103 27.58 -13.68 75.90 30.13 -13.39 77.01 28.85 -13.54 76.46 3 0 10.78 -999 ? O3 SO4 C 201 >ASN^C 104 25.98 -8.10 75.42 24.03 -8.39 74.70 25.01 -8.24 75.06 2 0 6.30 -999 ? O3 SO4 C 201 >THR.C 105 30.38 -7.86 75.78 31.81 -9.18 74.87 31.09 -8.52 75.32 2 0 7.61 -999 ? O3 SO4 C 201 >PRO.C 106 30.25 -4.38 78.39 30.41 -4.78 76.21 30.33 -4.58 77.30 3 0 -4.13 -999 ? O4 SO4 C 201s >ASP.C 108 33.71 0.99 76.17 32.59 0.68 77.91 33.15 0.84 77.04 2 0 5.25 -999 ? O1 SO4 C 201 >ASN.C 109 35.40 -4.82 77.08 33.75 -5.65 78.15 34.58 -5.24 77.61 2 0 7.55 -999 ? O1 SO4 C 201 >GLU.C 110 41.74 -3.34 79.08 42.85 -4.79 77.85 42.29 -4.07 78.46 2 0 7.60 -999 ? O1 SO4 G 201 >GLY.C 111 39.94 -6.30 75.91 39.29 -6.42 76.41 39.62 -6.36 76.16 1 0 8.15 -999 ? O1 SO4 G 201 >GLN.C 112 40.95 -11.08 74.92 39.78 -11.62 73.23 40.36 -11.35 74.08 2 0 10.36 -999 ? O1 GOL G 204 >THR^C 113 36.35 -11.30 78.55 34.42 -10.34 78.88 35.38 -10.82 78.72 2 0 7.57 -999 ? O1 SO4 G 201 >GLU^C 114 39.85 -14.29 79.56 40.19 -15.22 77.67 40.02 -14.75 78.61 2 0 7.28 -999 ? O1 GOL G 204 >VAL^C 115 34.86 -17.34 81.17 33.10 -16.82 80.02 33.98 -17.08 80.60 3 0 9.08 -999 ? C1 GOL D 204 >ILE^C 116 35.89 -21.55 83.15 36.33 -22.41 84.23 36.11 -21.98 83.69 3 0 4.58 -999 ? C3 GOL D 204 >PHE^C 117 30.52 -22.15 79.82 30.71 -22.59 77.07 30.62 -22.37 78.45 3 0 8.35 -999 ? C1 GOL D 204 >MET?C 118 29.65 -26.03 82.35 28.88 -29.38 84.90 29.26 -27.70 83.63 2 0 5.76 -999 ? O2 GOL D 204 >LEU^C 119 26.68 -25.47 78.72 25.12 -25.35 77.15 25.90 -25.41 77.93 3 0 10.72 -999 ? O1 GOL D 204 >SER^C 120 24.17 -29.12 80.29 24.65 -29.93 82.47 24.41 -29.52 81.38 2 0 9.75 -999 ? O2 GOL B 202 >GLY.C 121 21.74 -29.81 77.47 22.49 -29.51 77.33 22.11 -29.66 77.40 1 0 12.08 -999 ? O1 GOL B 202 >CYH.C 122 21.61 -27.78 74.31 19.42 -28.26 72.63 20.52 -28.02 73.47 2 0 14.77 -999 ? O2 GOL A 203 >ASN^C 123 22.16 -23.32 72.55 22.95 -22.47 74.30 22.55 -22.89 73.43 2 0 15.31 -999 ? O1 GOL D 204 >VAL^C 124 18.10 -23.99 70.42 16.27 -25.13 70.52 17.19 -24.56 70.47 3 0 17.45 -999 ? O2 GOL A 203 >ASN^C 125 19.72 -21.00 67.06 21.47 -22.01 67.74 20.59 -21.51 67.40 2 0 21.02 -999 ? O3 SO4 C 201 >PHE^C 126 14.04 -20.02 68.72 12.97 -22.42 69.61 13.50 -21.22 69.17 3 0 20.12 -999 ? O2 GOL A 203 >THR.C 127 14.89 -15.78 65.12 13.92 -16.37 63.26 14.41 -16.07 64.19 2 0 22.05 -999 ? O3 SO4 C 201 >GLN.C 128 13.22 -10.96 64.71 14.38 -11.86 63.11 13.80 -11.41 63.91 2 0 19.43 -999 ? O3 SO4 C 201 >ASP.C 129 9.33 -13.54 64.07 10.31 -14.59 62.50 9.82 -14.06 63.28 2 0 23.88 -999 ? O3 SO4 C 201 >GLY.C 130 10.41 -17.31 67.03 10.54 -17.21 66.31 10.48 -17.26 66.67 1 0 23.40 -999 ? O3 SO4 C 201 >THR.C 131 11.24 -19.41 63.92 10.81 -19.36 61.78 11.02 -19.38 62.85 2 0 24.19 -999 ? O1 GOL A 203 >TYR^C 132 14.05 -24.93 64.68 16.04 -26.82 65.19 15.05 -25.88 64.94 3 0 17.22 -999 ? O1 GOL A 203 >LEU^C 133 17.78 -20.67 63.37 17.32 -18.75 62.61 17.55 -19.71 62.99 3 0 22.56 -999 ? O3 SO4 C 201 >GLY^C 134 18.98 -24.95 64.37 18.58 -24.56 65.00 18.78 -24.76 64.68 1 0 19.36 -999 ? O1 GOL A 203 >LEU^C 135 19.51 -27.82 67.59 19.31 -29.54 68.79 19.41 -28.68 68.19 3 0 15.13 -999 ? O1 GOL A 203 >SER^C 136 23.66 -26.93 69.29 24.76 -25.22 68.01 24.21 -26.07 68.65 2 0 20.05 -999 ? C2 GOL D 204 >ASP~C 137 23.64 -30.92 71.72 24.15 -32.21 70.10 23.89 -31.57 70.91 2 0 15.34 -999 ? O1 GOL A 203 >ALA~C 138 27.77 -31.05 73.07 27.97 -31.90 74.30 27.87 -31.47 73.69 2 0 14.50 -999 ? C2 GOL D 204 >GLY~C 139 27.85 -33.31 69.98 27.87 -32.50 70.02 27.86 -32.90 70.00 1 0 17.87 -999 ? O1 GOL B 202 >VAL~C 140 27.68 -30.43 67.46 26.04 -29.21 66.63 26.86 -29.82 67.05 3 0 19.49 -999 ? O1 GOL A 203 >ILE~C 141 30.19 -27.77 70.72 30.23 -26.26 70.55 30.21 -27.01 70.63 3 0 15.84 -999 ? C3 GOL D 204 >LYS~C 142 32.52 -31.44 69.46 34.95 -36.17 69.72 33.73 -33.81 69.59 2 0 19.22 -999 ? C3 GOL D 204 >ASN~C 143 31.02 -32.11 64.83 30.13 -34.05 65.09 30.57 -33.08 64.96 2 0 20.83 -999 ? O1 GOL A 203 >TRP~C 144 33.05 -25.07 64.08 35.86 -23.75 66.51 34.46 -24.41 65.30 3 0 17.99 -999 ? O2 SO4 H 202 >VAL~C 145 36.10 -28.56 67.68 36.34 -28.56 69.90 36.22 -28.56 68.79 3 0 17.36 -999 ? C3 GOL D 204 >ASP~C 146 36.98 -33.05 66.01 36.82 -33.94 67.94 36.90 -33.50 66.98 2 0 19.83 -999 ? C3 GOL D 204 >ALA~C 148 38.83 -26.83 64.02 38.19 -25.99 65.10 38.51 -26.41 64.56 2 0 18.62 -999 ? O2 SO4 H 202 >ILE~C 149 41.76 -29.94 66.50 42.02 -30.63 67.71 41.89 -30.29 67.11 3 0 18.81 -999 ? O2 GOL G 204 >GLN~C 152 41.71 -23.30 63.30 40.72 -22.24 64.84 41.22 -22.77 64.07 2 0 15.51 -999 ? O2 SO4 H 202 >ASP.C 153 47.75 -26.69 62.06 49.47 -27.95 62.15 48.61 -27.32 62.11 2 0 19.89 -999 ? O2 GOL G 204 >ASN.C 154 44.95 -26.52 67.46 45.23 -25.70 69.39 45.09 -26.11 68.42 2 0 13.17 -999 ? O2 GOL G 204 >GLY.C 155 47.71 -29.74 68.75 47.08 -29.34 69.06 47.40 -29.54 68.90 1 0 16.02 -999 ? O2 GOL G 204 >LEU.C 156 44.78 -28.08 72.34 42.74 -28.04 71.34 43.76 -28.06 71.84 3 0 13.74 -999 ? O2 GOL G 204 >ARG.C 157 46.59 -35.01 73.82 48.23 -36.24 76.13 47.41 -35.62 74.97 2 0 18.95 -999 ? O2 GOL G 204 >TYR.C 158 38.90 -32.07 73.78 37.41 -33.10 71.64 38.15 -32.58 72.71 3 0 15.26 -999 ? C3 GOL D 204 >ILE^C 159 38.69 -35.00 79.09 39.76 -35.72 79.48 39.22 -35.36 79.29 3 0 12.33 -999 ? O3 GOL D 204 >ALA^C 160 35.94 -36.88 75.89 36.16 -37.12 74.42 36.05 -37.00 75.16 2 0 16.23 -999 ? C3 GOL D 204 >ALA.C 161 33.40 -39.38 77.21 32.17 -39.03 78.01 32.78 -39.21 77.61 2 0 13.55 -999 ? O2 GOL B 202 >ALA.C 162 32.92 -42.32 74.83 33.82 -43.53 74.70 33.37 -42.93 74.77 2 0 17.54 -999 ? O1 GOL B 202 >VAL.C 163 29.44 -43.64 74.13 28.36 -44.63 72.48 28.90 -44.13 73.31 3 0 15.52 -999 ? O1 GOL B 202 >PRO.C 164 27.08 -44.77 77.63 28.43 -45.77 76.14 27.76 -45.27 76.89 3 0 12.76 -999 ? O1 GOL B 202 >THR^C 165 28.28 -49.90 74.90 30.30 -49.74 74.13 29.29 -49.82 74.51 2 0 18.35 -999 ? O1 GOL B 202 >TYR^C 166 25.67 -54.56 74.39 23.05 -54.46 73.50 24.36 -54.51 73.94 3 0 17.80 -999 ? C1 GOL A 203 >ALA.C 167 29.89 -54.47 78.57 29.51 -54.85 80.01 29.70 -54.66 79.29 2 0 19.02 -999 ? O1 GOL B 202 >ALA.C 168 32.91 -56.45 77.42 34.32 -55.90 77.31 33.62 -56.17 77.36 2 0 23.25 -999 ? O1 GOL B 202 >GLU.D 11 12.64 -13.10 86.30 12.40 -15.06 85.56 12.52 -14.08 85.93 2 0 18.34 -999 ? CL CL D 202 >LEU.D 13 20.62 -12.97 87.13 21.14 -13.13 85.05 20.88 -13.05 86.09 3 0 11.82 -999 ? CL CL D 202 >LEU^D 14 20.48 -17.43 90.80 18.62 -18.05 91.75 19.55 -17.74 91.28 3 0 11.09 -999 ? CL CL D 202 >THR^D 15 24.48 -14.55 90.71 25.02 -12.65 89.83 24.75 -13.60 90.27 2 0 6.73 -999 ? CL CL D 202 >VAL^D 16 27.35 -14.32 93.20 27.43 -15.93 94.69 27.39 -15.13 93.94 3 0 4.77 -999 ? CL CL D 202 >ASP^D 17 30.27 -10.50 93.16 32.05 -9.50 92.54 31.16 -10.00 92.85 2 0 6.43 -999 ? CL CL D 202 >THR.D 18 33.30 -13.75 95.01 33.98 -15.34 93.75 33.64 -14.55 94.38 2 0 8.72 -999 ? CL CL D 202 >THR.D 19 35.26 -10.45 95.29 35.70 -9.79 93.24 35.48 -10.12 94.26 2 0 8.22 -999 ? O3 SO4 G 201 >ALA.D 20 32.40 -8.66 97.10 30.97 -8.64 96.57 31.69 -8.65 96.83 2 0 4.73 -999 ? CL CL D 202 >HIS.D 21 30.48 -10.51 100.62 28.68 -9.46 100.38 29.58 -9.98 100.50 3 0 -4.25 -999 ? O2 GOL D 203s >PRO.D 22 35.32 -11.18 104.10 35.35 -11.80 101.93 35.33 -11.49 103.02 3 0 -4.39 -999 ? C3 GOL D 203s >PHE.D 23 37.52 -16.82 99.66 37.55 -17.05 96.90 37.54 -16.94 98.28 3 0 11.55 -999 ? C3 GOL D 203 >LEU.D 24 34.00 -19.14 104.58 31.88 -18.64 104.68 32.94 -18.89 104.63 3 0 9.45 -999 ? O3 GOL D 203 >LYS.D 25 38.31 -18.91 106.56 39.08 -14.63 104.28 38.69 -16.77 105.42 2 0 8.78 -999 ? C3 GOL D 203 >ALA~D 26 39.74 -22.29 107.58 40.17 -22.05 109.04 39.96 -22.17 108.31 2 0 15.03 -999 ? O3 GOL D 203 >LEU~D 27 37.22 -25.42 104.76 35.61 -26.60 103.83 36.42 -26.01 104.29 3 0 17.06 -999 ? O3 GOL D 203 >GLY~D 28 36.52 -27.51 108.89 37.06 -26.91 108.91 36.79 -27.21 108.90 1 0 18.56 -999 ? O3 GOL D 203 >GLY~D 29 39.15 -25.90 111.14 39.28 -26.08 110.36 39.21 -25.99 110.75 1 0 18.33 -999 ? O3 GOL D 203 >HIS~D 30 41.25 -28.83 107.65 40.47 -30.74 108.00 40.86 -29.78 107.83 3 0 17.11 -999 ? O2 SO4 D 201 >GLU.D 31 45.18 -21.77 110.34 45.08 -20.10 109.02 45.13 -20.94 109.68 2 0 16.89 -999 ? O3 GOL D 203 >GLY.D 32 45.07 -22.17 105.12 44.32 -22.40 105.19 44.69 -22.28 105.15 1 0 13.99 -999 ? O2 SO4 D 201 >THR^D 33 42.08 -23.53 103.18 41.69 -25.55 102.63 41.89 -24.54 102.90 2 0 14.96 -999 ? O2 SO4 D 201 >ASP^D 34 39.99 -19.39 102.54 41.40 -18.99 104.06 40.69 -19.19 103.30 2 0 13.42 -999 ? O3 GOL D 203 >ILE^D 35 35.67 -22.58 100.56 35.47 -23.89 101.20 35.57 -23.23 100.88 3 0 13.94 -999 ? O2 GOL D 204 >PHE^D 36 33.05 -16.82 98.04 31.26 -14.70 98.20 32.16 -15.76 98.12 3 0 7.49 -999 ? CL CL D 202 >PRO^D 37 29.64 -20.38 100.17 31.02 -20.77 98.46 30.33 -20.58 99.31 3 0 10.80 -999 ? CL CL D 202 >LEU^D 38 29.63 -20.85 93.54 31.47 -19.69 93.17 30.55 -20.27 93.35 3 0 7.36 -999 ? O1 GOL D 204 >PHE^D 39 24.73 -24.63 92.62 22.39 -26.07 92.11 23.56 -25.35 92.36 3 0 9.70 -999 ? O1 GOL D 204 >MET?D 40 25.15 -26.25 96.80 27.61 -25.34 100.09 26.38 -25.80 98.44 2 0 13.62 -999 ? O2 GOL D 204 >ASP^D 41 22.35 -29.38 94.75 20.60 -30.57 94.50 21.47 -29.98 94.63 2 0 9.25 -999 ? O3 GOL B 202 >PRO.D 42 22.49 -29.75 100.47 22.86 -31.06 98.66 22.68 -30.41 99.56 3 0 12.84 -999 ? O3 GOL B 202 >TYR.D 43 18.48 -32.40 98.63 18.06 -30.99 101.00 18.27 -31.70 99.81 3 0 12.15 -999 ? O3 GOL B 202 >ASN.D 44 21.67 -33.62 92.95 19.68 -33.70 92.24 20.67 -33.66 92.60 2 0 5.45 -999 ? O3 GOL B 202 >GLY.D 45 25.32 -34.37 95.88 25.05 -33.88 95.25 25.19 -34.13 95.56 1 0 8.86 -999 ? O3 GOL B 202 >LEU^D 46 25.69 -31.17 92.56 26.34 -30.64 90.54 26.02 -30.90 91.55 3 0 9.25 -999 ? O2 GOL B 202 >MET?D 47 28.64 -28.45 94.83 31.04 -29.46 98.32 29.84 -28.95 96.58 2 0 11.46 -999 ? O2 GOL D 204 >VAL^D 48 30.39 -25.68 92.87 29.74 -25.10 90.86 30.06 -25.39 91.86 3 0 5.18 -999 ? O2 GOL D 204 >MET?D 49 32.93 -23.77 94.99 31.09 -25.02 97.98 32.01 -24.39 96.48 2 0 10.65 -999 ? O2 GOL D 204 >ARG^D 50 36.56 -18.65 92.30 39.33 -18.09 93.65 37.95 -18.37 92.97 2 0 11.46 -999 ? C1 GOL D 204 >ALA^D 51 38.82 -22.31 97.09 39.07 -23.78 97.25 38.94 -23.04 97.17 2 0 11.47 -999 ? O3 GOL D 204 >SER^D 52 41.98 -20.41 98.01 43.02 -18.26 98.35 42.50 -19.34 98.18 2 0 15.62 -999 ? C3 GOL D 203 >PHE^D 53 44.02 -24.55 98.56 41.76 -26.08 98.11 42.89 -25.31 98.33 3 0 13.65 -999 ? O2 SO4 D 201 >ALA.D 54 47.96 -20.99 101.25 47.97 -20.66 102.75 47.96 -20.83 102.00 2 0 12.03 -999 ? O2 SO4 D 201 >PRO.D 55 52.11 -20.17 100.38 50.88 -22.02 100.73 51.49 -21.09 100.55 3 0 9.24 -999 ? O2 SO4 D 201 >GLY.D 56 52.78 -25.65 102.17 52.04 -25.52 102.06 52.41 -25.59 102.12 1 0 5.31 -999 ? O2 SO4 D 201 >LEU.D 57 48.11 -26.82 102.48 47.16 -25.16 103.53 47.64 -25.99 103.01 3 0 9.45 -999 ? O2 SO4 D 201 >THR.D 58 48.74 -31.16 102.70 50.24 -32.70 102.80 49.49 -31.93 102.75 2 0 7.36 -999 ? O2 SO4 D 201 >LEU.D 59 44.06 -31.61 101.96 43.48 -29.50 102.06 43.77 -30.56 102.01 3 0 12.43 -999 ? O2 SO4 D 201 >PRO.D 60 42.23 -34.34 105.25 43.78 -34.90 103.71 43.00 -34.62 104.48 3 0 14.80 -999 ? O2 SO4 D 201 >LEU^D 61 43.67 -40.01 101.59 45.26 -41.13 100.65 44.47 -40.57 101.12 3 0 16.22 -999 ? O2 SO4 D 201 >HIS^D 62 39.84 -36.03 97.97 40.44 -35.19 96.14 40.14 -35.61 97.05 3 0 14.63 -999 ? O3 GOL D 204 >PHE^D 63 37.15 -43.24 97.89 35.83 -45.10 96.27 36.49 -44.17 97.08 3 0 18.11 -999 ? C3 GOL B 202 >HIS^D 64 36.22 -37.81 94.30 37.44 -37.55 92.62 36.83 -37.68 93.46 3 0 13.17 -999 ? O3 GOL D 204 >THR.D 65 32.29 -41.41 94.65 30.78 -41.24 96.25 31.54 -41.33 95.45 2 0 12.28 -999 ? C3 GOL B 202 >GLY.D 66 31.54 -39.01 91.80 32.30 -38.92 92.11 31.92 -38.96 91.95 1 0 10.43 -999 ? O2 GOL B 202 >THR.D 67 33.33 -36.74 89.35 32.07 -36.64 87.63 32.70 -36.69 88.49 2 0 9.96 -999 ? O2 GOL B 202 >VAL^D 68 35.43 -33.68 90.02 36.60 -33.31 91.80 36.01 -33.49 90.91 3 0 8.21 -999 ? O3 GOL D 204 >HIS^D 69 34.04 -31.40 85.83 33.20 -32.83 84.55 33.62 -32.12 85.19 3 0 -6.10 -999 ? O3 GOL D 204s >MET?D 70 38.75 -28.65 88.62 40.45 -28.27 91.95 39.60 -28.46 90.29 2 0 7.59 -999 ? O3 GOL D 204 >TYR^D 71 39.92 -23.54 85.45 41.20 -21.75 83.73 40.56 -22.65 84.59 3 0 6.91 -999 ? C3 GOL D 204 >THR^D 72 43.31 -23.78 88.54 45.03 -24.81 89.35 44.17 -24.29 88.94 2 0 10.29 -999 ? O3 GOL D 204 >ILE^D 73 42.08 -19.19 89.05 40.90 -18.60 89.26 41.49 -18.90 89.15 3 0 10.11 -999 ? O3 GOL D 204 >SER^D 74 46.41 -19.15 90.10 45.54 -16.90 90.16 45.98 -18.02 90.13 2 0 8.58 -999 ? O3 GOL G 204 >GLY.D 75 49.26 -20.62 92.07 49.05 -20.91 91.36 49.16 -20.76 91.71 1 0 10.26 -999 ? O3 GOL G 204 >CYH^D 76 50.35 -24.25 92.14 52.73 -25.75 91.75 51.54 -25.00 91.95 2 0 7.82 -999 ? O1 SO4 D 201 >TRP^D 77 46.08 -26.60 92.43 44.91 -30.28 91.75 45.49 -28.44 92.09 3 0 11.75 -999 ? O3 GOL D 204 >TYR^D 78 51.88 -31.79 93.90 53.34 -32.10 96.26 52.61 -31.95 95.08 3 0 -5.08 -999 ? O1 SO4 D 201s >TYR^D 79 45.92 -34.98 93.14 43.35 -33.95 92.96 44.64 -34.46 93.05 3 0 13.51 -999 ? O1 SO4 D 201 >THR.D 80 50.74 -36.82 96.12 50.80 -37.36 98.21 50.77 -37.09 97.17 2 0 9.62 -999 ? O1 SO4 D 201 >TYR^D 82 49.15 -38.56 89.61 47.61 -40.81 89.16 48.38 -39.69 89.38 3 0 15.21 -999 ? O1 SO4 D 201 >PRO^D 83 55.29 -37.04 92.19 53.63 -35.70 91.52 54.46 -36.37 91.86 3 0 8.98 -999 ? O1 SO4 D 201 >GLY^D 84 55.15 -34.70 88.01 54.39 -34.56 88.24 54.77 -34.63 88.12 1 0 10.79 -999 ? O1 SO4 D 201 >GLN^D 85 51.22 -35.20 85.59 49.61 -36.45 84.94 50.42 -35.82 85.26 2 0 15.80 -999 ? O1 SO4 D 201 >GLN^D 87 46.92 -29.62 88.69 46.75 -30.15 86.64 46.83 -29.89 87.67 2 0 12.13 -999 ? O3 GOL D 204 >THR^D 88 49.07 -24.07 87.55 51.14 -24.33 86.96 50.10 -24.20 87.26 2 0 8.91 -999 ? O3 GOL G 204 >ALA.D 89 47.07 -21.15 86.07 47.56 -19.71 85.92 47.32 -20.43 85.99 2 0 4.89 -999 ? O3 GOL G 204 >GLY.D 90 44.88 -22.27 83.19 45.08 -22.80 83.74 44.98 -22.53 83.46 1 0 6.73 -999 ? C3 GOL G 204 >CYH^D 91 44.87 -25.95 83.99 47.55 -26.42 84.25 46.21 -26.18 84.12 2 0 9.49 -999 ? C3 GOL G 204 >TYR^D 92 39.76 -29.10 82.84 37.71 -30.92 83.11 38.73 -30.01 82.98 3 0 6.31 -999 ? O3 GOL D 204 >LEU^D 93 42.33 -31.61 86.96 43.13 -33.40 87.91 42.73 -32.51 87.44 3 0 9.69 -999 ? O3 GOL D 204 >TYR^D 94 37.36 -35.77 84.02 35.47 -37.78 84.29 36.41 -36.78 84.15 3 0 10.73 -999 ? O3 GOL D 204 >GLU^D 95 40.50 -36.08 89.78 40.63 -35.41 91.79 40.57 -35.75 90.79 2 0 11.62 -999 ? O3 GOL D 204 >PRO.D 96 38.24 -41.05 86.79 37.07 -39.34 87.61 37.66 -40.20 87.20 3 0 13.98 -999 ? O3 GOL D 204 >GLY.D 97 34.46 -41.26 90.48 35.05 -41.60 90.01 34.76 -41.43 90.25 1 0 13.05 -999 ? O2 GOL B 202 >GLY.D 98 36.14 -43.96 92.52 36.53 -43.27 92.40 36.33 -43.62 92.46 1 0 16.01 -999 ? O2 GOL B 202 >SER.D 99 39.58 -42.31 92.61 39.44 -40.08 91.53 39.51 -41.19 92.07 2 0 15.05 -999 ? O3 GOL D 204 >ILE^D 100 41.80 -42.69 96.79 42.40 -43.37 97.81 42.10 -43.03 97.30 3 0 19.65 -999 ? O1 SO4 D 201 >HIS^D 101 43.60 -38.17 93.33 43.56 -39.08 91.43 43.58 -38.63 92.38 3 0 15.81 -999 ? O3 GOL D 204 >GLN.D 102 47.32 -36.00 100.23 48.44 -37.01 101.70 47.88 -36.50 100.97 2 0 11.01 -999 ? O2 SO4 D 201 >PHE^D 103 44.81 -30.12 97.36 45.04 -27.52 96.40 44.92 -28.82 96.88 3 0 11.36 -999 ? O2 SO4 D 201 >ASN^D 104 50.46 -31.33 98.14 50.25 -33.35 98.68 50.35 -32.34 98.41 2 0 7.12 -999 ? O2 SO4 D 201 >THR.D 105 50.40 -26.92 97.89 49.03 -25.52 98.81 49.72 -26.22 98.35 2 0 7.84 -999 ? O2 SO4 D 201 >PRO.D 106 54.01 -27.04 95.37 53.49 -26.82 97.55 53.75 -26.93 96.46 3 0 -3.94 -999 ? O1 SO4 D 201s >ARG.D 107 57.33 -27.52 103.32 59.58 -29.63 103.06 58.45 -28.58 103.19 2 0 -4.34 -999 ? O3 SO4 D 201s >ASP.D 108 59.12 -23.19 97.40 58.81 -24.73 96.01 58.97 -23.96 96.70 2 0 4.33 -999 ? O4 SO4 D 201 >ASN.D 109 53.17 -21.80 96.76 52.63 -23.36 95.38 52.90 -22.58 96.07 2 0 7.62 -999 ? O4 SO4 D 201 >GLU.D 110 57.18 -16.98 96.06 58.45 -15.35 95.60 57.81 -16.16 95.83 2 0 12.85 -999 ? O3 GOL G 205 >GLY.D 111 51.22 -16.49 97.04 51.33 -17.30 96.97 51.28 -16.90 97.00 1 0 13.29 -999 ? O4 SO4 D 201 >GLN.D 112 46.64 -16.39 98.63 46.42 -17.68 100.29 46.53 -17.03 99.46 2 0 14.91 -999 ? O2 SO4 D 201 >THR^D 113 46.62 -20.93 94.90 47.69 -22.79 94.61 47.15 -21.86 94.75 2 0 11.47 -999 ? O1 SO4 D 201 >GLU^D 114 43.44 -17.65 93.85 42.64 -17.54 95.81 43.04 -17.60 94.83 2 0 13.88 -999 ? O2 SO4 G 201 >VAL^D 115 40.80 -22.87 92.12 41.53 -24.67 93.20 41.16 -23.77 92.66 3 0 8.79 -999 ? O3 GOL D 204 >ILE^D 116 36.56 -22.35 90.13 35.72 -21.97 89.02 36.14 -22.16 89.57 3 0 5.02 -999 ? C1 GOL D 204 >PHE^D 117 36.18 -27.69 93.39 35.76 -27.47 96.13 35.97 -27.58 94.76 3 0 8.05 -999 ? O2 GOL D 204 >MET?D 118 32.49 -28.95 90.78 29.35 -29.51 88.00 30.92 -29.23 89.39 2 0 -4.90 -999 ? O2 GOL D 204s >LEU^D 119 32.90 -31.92 94.39 33.02 -33.43 96.02 32.96 -32.68 95.20 3 0 10.13 -999 ? O2 GOL D 204 >SER^D 120 29.58 -34.58 92.37 28.80 -33.92 90.22 29.19 -34.25 91.30 2 0 8.37 -999 ? O2 GOL B 202 >GLY.D 121 28.74 -37.25 94.89 28.99 -36.46 95.08 28.87 -36.85 94.99 1 0 9.83 -999 ? C3 GOL B 202 >CYH.D 122 30.42 -37.35 98.26 30.17 -39.78 99.58 30.29 -38.57 98.92 2 0 13.83 -999 ? O3 GOL B 202 >ASN^D 123 34.41 -35.97 99.42 36.47 -35.77 99.23 35.44 -35.87 99.32 2 0 15.61 -999 ? O3 GOL D 204 >VAL^D 124 34.92 -40.07 102.03 34.11 -42.10 102.13 34.52 -41.08 102.08 3 0 18.84 -999 ? C3 GOL B 202 >ASN^D 125 38.06 -38.05 104.96 37.80 -36.19 103.90 37.93 -37.12 104.43 2 0 19.87 -999 ? O2 SO4 D 201 >PHE^D 126 39.77 -43.64 103.81 37.48 -45.11 103.14 38.63 -44.37 103.47 3 0 23.32 -999 ? O2 SO4 D 201 >THR.D 127 44.41 -41.58 106.44 44.14 -41.86 108.60 44.27 -41.72 107.52 2 0 19.45 -999 ? O2 SO4 D 201 >GLN.D 128 49.39 -41.72 103.85 48.53 -39.78 104.16 48.96 -40.75 104.01 2 0 13.67 -999 ? O2 SO4 D 201 >ASP.D 129 47.54 -46.66 108.22 46.72 -45.34 109.68 47.13 -46.00 108.95 2 0 21.10 -999 ? O2 SO4 D 201 >GLY.D 130 43.34 -46.23 105.74 43.58 -46.09 106.49 43.46 -46.16 106.11 1 0 22.03 -999 ? O2 SO4 D 201 >LEU.D 133 37.80 -40.29 108.68 39.76 -39.64 109.33 38.78 -39.97 109.01 3 0 22.27 -999 ? O2 SO4 D 201 >GLY.D 134 33.72 -39.84 108.37 34.20 -40.01 107.78 33.96 -39.92 108.07 1 0 22.80 -999 ? O3 GOL B 202 >LEU.D 135 30.98 -39.29 105.11 29.38 -39.50 103.71 30.18 -39.39 104.41 3 0 17.50 -999 ? O3 GOL B 202 >SER.D 136 32.05 -35.07 103.47 34.46 -34.73 102.96 33.25 -34.90 103.22 2 0 17.79 -999 ? O2 GOL D 204 >ASP~D 137 27.87 -35.50 101.07 26.62 -35.20 102.78 27.25 -35.35 101.92 2 0 14.67 -999 ? O3 GOL B 202 >ALA~D 138 27.45 -31.30 99.98 26.52 -31.15 98.79 26.98 -31.22 99.39 2 0 13.15 -999 ? O3 GOL B 202 >GLY~D 139 25.27 -31.38 103.12 26.07 -31.36 103.07 25.67 -31.37 103.10 1 0 15.80 -999 ? O3 GOL B 202 >VAL~D 140 28.20 -31.61 105.56 29.56 -33.17 106.30 28.88 -32.39 105.93 3 0 19.15 -999 ? O3 GOL B 202 >ILE~D 141 30.66 -28.78 102.39 32.10 -28.73 102.59 31.38 -28.75 102.49 3 0 15.28 -999 ? O2 GOL D 204 >LYS~D 142 26.82 -26.75 103.72 21.82 -24.65 103.37 24.32 -25.70 103.55 2 0 16.37 -999 ? CL CL D 202 >ASN~D 143 26.33 -28.29 108.34 24.46 -29.28 108.15 25.40 -28.78 108.25 2 0 20.83 -999 ? O3 GOL B 202 >TRP~D 144 33.03 -25.79 109.31 34.35 -22.94 106.95 33.69 -24.36 108.13 3 0 14.88 -999 ? O3 GOL D 203 >VAL~D 145 29.43 -22.95 105.45 29.33 -22.79 103.32 29.38 -22.87 104.39 3 0 13.64 -999 ? O3 GOL D 203 >ASP~D 146 24.91 -22.55 107.22 23.94 -22.76 105.33 24.42 -22.65 106.27 2 0 15.34 -999 ? CL CL D 202 >ARG~D 147 28.77 -24.32 113.38 29.62 -27.25 112.77 29.20 -25.79 113.08 2 0 18.85 -999 ? O3 GOL D 203 >ALA~D 148 31.10 -20.03 109.23 31.98 -20.54 108.11 31.54 -20.28 108.67 2 0 11.00 -999 ? O3 GOL D 203 >ILE~D 149 27.67 -17.52 106.82 26.84 -17.34 105.68 27.26 -17.43 106.25 3 0 9.14 -999 ? O3 GOL D 203 >ARG~D 150 24.10 -18.25 112.59 21.13 -18.76 113.37 22.62 -18.50 112.98 2 0 -15.80 -999 ? O3 GOL D 203s >GLU~D 151 31.77 -18.51 114.85 31.71 -20.45 115.69 31.74 -19.48 115.27 2 0 14.20 -999 ? O3 GOL D 203 >GLN~D 152 34.21 -16.87 110.03 35.31 -17.73 108.41 34.76 -17.30 109.22 2 0 8.91 -999 ? O3 GOL D 203 >ASP.D 153 30.49 -11.19 111.47 29.10 -9.60 111.64 29.79 -10.39 111.56 2 0 -5.96 -999 ? O3 GOL D 203s >ASN.D 154 31.05 -13.91 106.11 31.77 -13.57 104.13 31.41 -13.74 105.12 2 0 -4.33 -999 ? C3 GOL D 203s >GLY.D 155 27.64 -11.13 104.54 28.20 -11.57 104.18 27.92 -11.35 104.36 1 0 -3.61 -999 ? C1 GOL D 203s >LEU.D 156 29.36 -14.18 101.20 29.77 -16.24 101.95 29.57 -15.21 101.58 3 0 7.28 -999 ? C3 GOL D 203 >ARG.D 157 22.83 -12.82 98.27 21.30 -11.31 96.04 22.07 -12.07 97.16 2 0 5.56 -999 ? CL CL D 202 >TYR.D 158 25.80 -20.36 99.46 24.84 -21.94 101.56 25.32 -21.15 100.51 3 0 11.29 -999 ? CL CL D 202 >ILE^D 159 22.86 -20.52 94.32 22.21 -19.86 93.15 22.53 -20.19 93.73 3 0 10.51 -999 ? CL CL D 202 >ALA^D 160 21.33 -23.66 97.31 21.29 -23.70 98.84 21.31 -23.68 98.07 2 0 14.24 -999 ? CL CL D 202 >ALA.D 161 18.81 -26.19 96.03 19.16 -27.31 95.04 18.98 -26.75 95.53 2 0 12.45 -999 ? O3 GOL B 202 >ALA.D 162 16.04 -27.03 98.54 14.81 -26.13 98.82 15.43 -26.58 98.68 2 0 16.23 -999 ? O3 GOL B 202 >VAL.D 163 14.88 -30.57 99.32 14.02 -31.67 101.00 14.45 -31.12 100.16 3 0 13.87 -999 ? O3 GOL B 202 >PRO.D 164 14.11 -33.13 95.86 12.93 -31.94 97.33 13.52 -32.53 96.59 3 0 11.19 -999 ? O3 GOL B 202 >THR^D 165 8.78 -32.51 98.34 8.70 -30.52 99.17 8.74 -31.51 98.76 2 0 13.87 -999 ? C1 GOL A 202 >TYR^D 166 4.42 -35.35 98.44 4.77 -37.94 99.37 4.59 -36.64 98.90 3 0 6.54 -999 ? C1 GOL A 202 >ALA.D 167 4.08 -31.05 94.39 3.74 -31.49 92.98 3.91 -31.27 93.69 2 0 9.80 -999 ? O3 GOL A 202 >ALA.D 168 1.75 -28.20 95.47 2.05 -26.69 95.35 1.90 -27.44 95.41 2 0 13.87 -999 ? O3 GOL A 202 >THR.E 8 89.88 -19.85 72.79 88.81 -20.79 71.16 89.35 -20.32 71.97 2 0 23.24 -999 ? CL CL E 202 >HIS.E 9 87.92 -15.62 70.38 85.87 -15.17 70.21 86.90 -15.39 70.29 3 0 18.37 -999 ? CL CL E 202 >GLN.E 10 91.67 -13.47 75.79 93.19 -12.60 77.04 92.43 -13.03 76.42 2 0 18.53 -999 ? O2 SO4 F 201 >GLU.E 11 84.71 -11.36 73.79 82.95 -11.02 74.92 83.83 -11.19 74.35 2 0 19.05 -999 ? CL CL E 202 >LEU.E 13 87.77 -2.51 72.61 87.85 -1.91 74.69 87.81 -2.21 73.65 3 0 12.16 -999 ? CL CL E 202 >LEU^E 14 83.55 -2.96 68.97 82.51 -4.82 68.43 83.03 -3.89 68.70 3 0 11.38 -999 ? CL CL E 202 >THR^E 15 87.17 0.21 68.07 89.20 0.51 68.63 88.19 0.36 68.35 2 0 6.64 -999 ? CL CL E 202 >VAL^E 16 87.69 2.34 64.94 85.97 2.49 63.58 86.83 2.42 64.26 3 0 5.25 -999 ? CL CL E 202 >ASP^E 17 92.05 4.22 64.28 93.44 5.79 64.31 92.74 5.00 64.29 2 0 5.95 -999 ? CL CL E 202 >THR.E 18 89.45 7.44 61.76 88.08 8.79 62.81 88.76 8.11 62.29 2 0 8.86 -999 ? CL CL E 202 >THR.E 19 93.07 8.43 61.00 93.96 9.06 62.89 93.52 8.74 61.94 2 0 8.89 -999 ? CL CL E 202 >ALA.E 20 94.08 4.92 59.76 93.78 3.63 60.56 93.93 4.28 60.16 2 0 4.30 -999 ? CL CL E 202 >HIS.E 21 91.58 2.64 56.94 92.30 0.76 57.54 91.94 1.70 57.24 3 0 -3.98 -999 ? C3 GOL E 203s >PRO.E 22 91.59 6.48 52.28 91.17 7.17 54.39 91.38 6.82 53.33 3 0 -4.70 -999 ? O1 GOL E 203s >PHE.E 23 86.90 10.83 56.21 86.92 11.60 58.88 86.91 11.21 57.55 3 0 11.86 -999 ? C3 GOL E 203 >LEU.E 24 83.49 6.77 52.36 83.71 4.67 52.94 83.60 5.72 52.65 3 0 9.67 -999 ? O1 GOL E 203 >LYS.E 25 84.33 10.35 49.34 89.06 11.60 51.27 86.69 10.97 50.30 2 0 9.22 -999 ? O1 GOL E 203 >ALA~E 26 81.05 11.99 48.22 81.23 12.23 46.72 81.14 12.11 47.47 2 0 15.17 -999 ? O1 GOL E 203 >LEU~E 27 78.51 9.78 51.64 77.90 7.95 52.71 78.20 8.87 52.18 3 0 15.67 -999 ? O1 GOL E 203 >GLY~E 28 75.46 9.10 48.15 76.13 9.42 47.83 75.80 9.26 47.99 1 0 18.43 -999 ? O1 GOL E 203 >GLY~E 29 76.80 11.22 45.26 76.68 11.55 46.02 76.74 11.38 45.64 1 0 18.65 -999 ? O1 GOL E 203 >HIS~E 30 74.91 14.18 48.72 72.84 13.83 48.85 73.88 14.00 48.78 3 0 17.77 -999 ? O2 SO4 E 201 >GLU.E 31 82.09 16.91 44.47 83.43 15.26 44.52 82.76 16.08 44.50 2 0 16.46 -999 ? O1 GOL E 203 >GLY.E 32 82.02 17.57 49.22 81.71 16.83 49.35 81.87 17.20 49.29 1 0 14.46 -999 ? O2 SO4 E 201 >THR^E 33 80.38 15.40 51.88 78.33 15.43 52.55 79.36 15.42 52.22 2 0 15.59 -999 ? O3 SO4 E 201 >ASP^E 34 84.46 13.10 52.84 84.93 13.93 50.95 84.70 13.51 51.89 2 0 13.29 -999 ? O1 GOL E 203 >ILE^E 35 81.03 9.53 55.67 79.99 10.35 56.45 80.51 9.94 56.06 3 0 14.90 -999 ? O2 GOL E 203 >PHE^E 36 86.28 7.02 59.02 87.97 4.84 59.29 87.13 5.93 59.15 3 0 7.55 -999 ? CL CL E 202 >PRO^E 37 81.93 4.01 57.85 81.92 5.83 59.14 81.92 4.92 58.50 3 0 11.09 -999 ? CL CL E 202 >LEU^E 38 81.87 5.62 64.27 83.41 7.13 64.20 82.64 6.38 64.23 3 0 10.65 -999 ? CL CL E 202 >PHE^E 39 77.26 2.18 66.49 75.43 0.46 67.68 76.35 1.32 67.09 3 0 15.76 -999 ? CL CL E 202 >MET?E 40 75.41 1.91 62.42 76.78 2.87 58.50 76.09 2.39 60.46 2 0 15.26 -999 ? CL CL E 202 >ASP^E 41 72.03 0.39 65.16 70.63 -1.02 65.93 71.33 -0.31 65.54 2 0 16.89 -999 ? O3 GOL G 203 >PRO.E 42 71.23 -0.75 59.55 70.20 0.28 61.27 70.71 -0.24 60.41 3 0 20.28 -999 ? O3 GOL G 203 >TYR.E 43 67.85 -3.54 62.21 68.98 -4.64 59.90 68.41 -4.09 61.05 3 0 18.57 -999 ? O3 GOL G 203 >ASN.E 44 68.13 1.03 67.08 67.64 -0.13 68.71 67.88 0.45 67.90 2 0 12.94 -999 ? O3 GOL G 203 >GLY.E 45 67.65 3.85 63.51 68.12 3.67 64.18 67.88 3.76 63.85 1 0 16.50 -999 ? O3 GOL G 203 >LEU^E 46 71.18 4.52 66.45 72.11 5.53 68.11 71.64 5.02 67.28 3 0 18.02 -999 ? O3 GOL G 203 >MET?E 47 74.18 5.99 63.54 73.48 7.29 59.51 73.83 6.64 61.52 2 0 19.32 -999 ? CL CL E 202 >VAL^E 48 77.40 7.52 64.90 78.00 7.35 66.98 77.70 7.43 65.94 3 0 15.71 -999 ? CL CL E 202 >MET?E 49 79.44 9.03 62.13 77.83 6.59 60.26 78.64 7.81 61.19 2 0 14.96 -999 ? CL CL E 202 >ARG^E 50 84.87 12.23 63.38 86.30 14.31 61.63 85.59 13.27 62.51 2 0 14.67 -999 ? CL CL E 202 >ALA^E 51 82.03 13.77 58.57 80.64 14.35 58.41 81.33 14.06 58.49 2 0 17.69 -999 ? O3 SO4 E 201 >SER^E 52 84.38 16.08 56.66 86.69 16.50 56.03 85.54 16.29 56.34 2 0 15.58 -999 ? O1 GOL E 203 >PHE^E 53 80.43 18.69 55.86 78.50 17.03 57.00 79.47 17.86 56.43 3 0 13.65 -999 ? O3 SO4 E 201 >ALA.E 54 84.34 20.93 51.97 84.53 20.52 50.53 84.43 20.72 51.25 2 0 12.76 -999 ? O2 SO4 E 201 >PRO.E 55 85.93 24.94 51.79 83.89 24.02 51.76 84.91 24.48 51.77 3 0 9.39 -999 ? O1 SO4 E 201 >GLY.E 56 80.57 26.17 50.00 80.54 25.48 50.33 80.55 25.83 50.16 1 0 5.94 -999 ? O2 SO4 E 201 >LEU.E 57 78.46 21.95 51.13 79.80 20.47 50.35 79.13 21.21 50.74 3 0 10.15 -999 ? O2 SO4 E 201 >THR.E 58 74.39 23.61 50.86 73.33 25.42 50.44 73.86 24.51 50.65 2 0 7.25 -999 ? O2 SO4 E 201 >LEU.E 59 73.20 19.32 52.77 75.07 18.18 52.65 74.13 18.75 52.71 3 0 12.68 -999 ? O3 SO4 E 201 >PRO.E 60 69.76 17.45 50.40 69.77 19.55 51.29 69.77 18.50 50.85 3 0 14.84 -999 ? O3 SO4 E 201 >LEU^E 61 64.94 21.29 53.27 64.30 23.16 54.05 64.62 22.23 53.66 3 0 15.52 -999 ? O3 SO4 E 201 >HIS^E 62 68.58 16.96 56.14 70.21 16.40 54.93 69.39 16.68 55.54 3 0 16.56 -999 ? O3 SO4 E 201 >PHE^E 63 60.69 16.32 58.85 58.84 15.88 60.91 59.77 16.10 59.88 3 0 22.33 -999 ? O3 GOL G 203 >HIS^E 64 66.79 16.18 61.72 68.58 16.89 60.85 67.69 16.54 61.29 3 0 19.17 -999 ? O3 SO4 E 201 >THR.E 65 62.31 12.10 62.68 62.18 10.45 61.31 62.25 11.28 62.00 2 0 18.11 -999 ? O3 GOL G 203 >GLY.E 66 64.64 11.58 65.67 64.82 12.28 65.21 64.73 11.93 65.44 1 0 17.18 -999 ? O3 GOL G 203 >THR.E 67 67.24 13.51 67.61 67.32 12.71 69.63 67.28 13.11 68.62 2 0 17.99 -999 ? O3 GOL G 203 >VAL^E 68 70.55 14.76 66.30 70.90 15.34 64.22 70.72 15.05 65.26 3 0 21.03 -999 ? O3 SO4 E 201 >HIS^E 69 72.85 14.14 70.52 71.41 13.98 72.05 72.13 14.06 71.29 3 0 21.91 -999 ? O3 GOL G 203 >MET?E 70 76.33 17.40 66.59 75.97 17.49 63.00 76.15 17.44 64.80 2 0 16.69 -999 ? O3 SO4 E 201 >TYR^E 71 81.71 18.14 69.45 83.85 19.40 70.69 82.78 18.77 70.07 3 0 21.44 -999 ? O3 SO4 E 201 >THR^E 72 81.99 20.52 65.62 81.25 22.15 64.44 81.62 21.34 65.03 2 0 14.73 -999 ? O3 SO4 E 201 >ILE^E 73 86.23 18.24 65.38 86.63 16.91 65.60 86.43 17.57 65.49 3 0 17.98 -999 ? CL CL E 202 >SER^E 74 87.03 22.21 63.31 88.33 20.79 61.80 87.68 21.50 62.56 2 0 17.19 -999 ? O3 SO4 E 201 >GLY.E 75 85.83 24.45 60.51 85.58 24.56 61.26 85.70 24.51 60.89 1 0 12.86 -999 ? O3 SO4 E 201 >CYH.E 76 82.47 26.16 60.21 81.44 28.72 60.20 81.95 27.44 60.21 2 0 8.31 -999 ? O3 SO4 E 201 >TRP.E 77 79.27 22.64 61.30 75.49 22.41 62.32 77.38 22.53 61.81 3 0 12.01 -999 ? O3 SO4 E 201 >TYR^E 78 75.38 28.87 58.33 75.11 29.77 55.71 75.24 29.32 57.02 3 0 -4.63 -999 ? O3 SO4 E 201s >TYR^E 79 71.06 24.23 60.80 71.53 21.63 61.70 71.30 22.93 61.25 3 0 12.88 -999 ? O3 SO4 E 201 >THR.E 80 70.08 28.44 56.65 69.36 28.08 54.61 69.72 28.26 55.63 2 0 8.68 -999 ? O3 SO4 E 201 >GLU.E 81 65.59 27.66 58.52 66.75 25.96 57.78 66.17 26.81 58.15 2 0 12.63 -999 ? O3 SO4 E 201 >TYR.E 82 68.56 28.88 63.36 66.05 27.91 63.93 67.31 28.39 63.65 3 0 14.71 -999 ? O3 SO4 E 201 >PRO.E 83 70.99 33.82 59.42 72.05 32.12 60.43 71.52 32.97 59.93 3 0 9.11 -999 ? O3 SO4 E 201 >GLY.E 84 73.53 34.14 63.49 73.42 33.35 63.44 73.48 33.74 63.47 1 0 11.38 -999 ? O3 SO4 E 201 >GLN.E 85 72.26 31.06 66.57 70.85 30.00 67.80 71.56 30.53 67.19 2 0 15.97 -999 ? O3 SO4 E 201 >LYS.E 86 77.36 29.39 63.22 77.21 33.05 59.06 77.28 31.22 61.14 2 0 6.15 -999 ? O3 SO4 E 201 >GLN.E 87 76.86 24.81 64.72 76.46 25.21 66.77 76.66 25.01 65.75 2 0 14.71 -999 ? O3 SO4 E 201 >THR.E 88 82.72 26.32 65.15 82.92 28.48 65.14 82.82 27.40 65.14 2 0 13.31 -999 ? O3 SO4 E 201 >ALA.E 89 85.45 24.38 66.99 86.90 24.79 66.98 86.18 24.58 66.98 2 0 17.77 -999 ? O3 SO4 E 201 >GLY.E 90 84.14 23.15 70.32 83.64 23.28 69.74 83.89 23.22 70.03 1 0 19.92 -999 ? O3 SO4 E 201 >CYH^E 91 80.47 23.66 69.62 80.55 26.13 68.54 80.51 24.90 69.08 2 0 16.32 -999 ? O3 SO4 E 201 >TYR^E 92 76.41 19.73 72.09 74.18 18.13 72.39 75.30 18.93 72.24 3 0 22.56 -999 ? O3 SO4 E 201 >LEU^E 93 74.23 21.66 67.49 72.65 22.61 66.39 73.44 22.14 66.94 3 0 16.75 -999 ? O3 SO4 E 201 >TYR^E 94 69.30 18.51 71.50 66.96 17.00 71.89 68.13 17.75 71.70 3 0 22.03 -999 ? O3 GOL G 203 >GLU^E 95 68.76 20.17 64.97 69.46 19.53 62.97 69.11 19.85 63.97 2 0 16.99 -999 ? O3 SO4 E 201 >PRO.E 96 64.04 19.47 68.81 65.54 17.93 68.30 64.79 18.70 68.56 3 0 21.86 -999 ? O3 GOL G 203 >GLY.E 97 62.88 15.31 66.23 62.71 16.05 66.62 62.80 15.68 66.43 1 0 19.03 -999 ? O3 GOL G 203 >GLY.E 98 60.24 17.09 64.19 61.02 17.33 64.20 60.63 17.21 64.20 1 0 20.73 -999 ? O3 GOL G 203 >SER.E 99 62.61 19.89 63.29 64.73 19.31 64.35 63.67 19.60 63.82 2 0 20.49 -999 ? O3 SO4 E 201 >ILE^E 100 62.29 20.98 58.72 61.53 21.53 57.64 61.91 21.25 58.18 3 0 18.95 -999 ? O3 SO4 E 201 >HIS^E 101 67.06 22.81 61.49 66.16 23.38 63.31 66.61 23.10 62.40 3 0 16.19 -999 ? O3 SO4 E 201 >GLN.E 102 69.72 23.71 53.67 68.96 24.69 51.97 69.34 24.20 52.82 2 0 10.63 -999 ? O3 SO4 E 201 >PHE^E 103 75.18 20.99 56.93 77.85 20.77 57.69 76.51 20.88 57.31 3 0 10.91 -999 ? O3 SO4 E 201 >ASN^E 104 75.17 26.36 54.75 73.18 26.53 54.13 74.18 26.45 54.44 2 0 6.21 -999 ? O3 SO4 E 201 >THR.E 105 79.37 25.41 54.97 80.33 23.54 54.46 79.85 24.48 54.72 2 0 8.07 -999 ? O3 SO4 E 201 >PRO.E 106 80.42 29.46 56.33 80.17 28.37 54.39 80.29 28.92 55.36 3 0 -4.10 -999 ? O3 SO4 E 201s >ARG.E 107 80.46 31.82 48.14 77.35 31.55 47.90 78.91 31.68 48.02 2 0 -3.06 -999 ? O2 SO4 E 201s >ASP.E 108 84.67 32.94 52.94 83.29 33.30 54.51 83.98 33.12 53.72 2 0 4.64 -999 ? O1 SO4 E 201 >ASN.E 109 85.04 27.25 55.12 83.39 27.34 56.45 84.21 27.29 55.78 2 0 7.42 -999 ? O1 SO4 E 201 >GLY.E 111 89.43 24.37 54.78 88.72 24.67 55.04 89.08 24.52 54.91 1 0 12.89 -999 ? O1 SO4 E 201 >GLN.E 112 88.53 19.41 54.54 87.07 19.06 53.03 87.80 19.23 53.79 2 0 15.11 -999 ? O1 SO4 E 201 >THR^E 113 84.63 21.39 58.40 83.00 22.78 58.62 83.82 22.08 58.51 2 0 11.27 -999 ? O3 SO4 E 201 >GLU^E 114 87.55 18.11 60.32 87.38 16.82 58.67 87.46 17.47 59.50 2 0 16.31 -999 ? O3 GOL E 203 >VAL^E 115 82.11 17.14 62.82 80.40 17.86 61.61 81.26 17.50 62.22 3 0 16.62 -999 ? O3 SO4 E 201 >ILE^E 116 82.02 13.48 65.86 82.24 12.88 67.16 82.13 13.18 66.51 3 0 16.17 -999 ? CL CL E 202 >PHE^E 117 76.63 13.32 62.75 76.47 12.03 60.27 76.55 12.67 61.51 3 0 19.15 -999 ? CL CL E 202 >MET?E 118 75.00 10.82 66.56 77.57 11.77 69.48 76.28 11.30 68.02 2 0 19.15 -999 ? CL CL E 202 >LEU^E 119 71.90 10.96 62.92 70.44 10.96 61.28 71.17 10.96 62.10 3 0 22.60 -999 ? O3 GOL G 203 >SER^E 120 68.58 8.89 65.42 68.87 8.75 67.82 68.72 8.82 66.62 2 0 17.12 -999 ? O3 GOL G 203 >GLY.E 121 65.71 8.25 63.05 66.50 8.28 62.83 66.11 8.27 62.94 1 0 17.27 -999 ? O3 GOL G 203 >CYH.E 122 65.77 9.14 59.38 63.58 8.77 57.74 64.68 8.96 58.56 2 0 20.48 -999 ? O3 GOL G 203 >ASN^E 123 67.14 12.91 56.85 68.39 13.51 58.45 67.76 13.21 57.65 2 0 20.33 -999 ? O3 SO4 E 201 >VAL^E 124 62.90 13.15 55.04 60.82 12.62 55.38 61.86 12.89 55.21 3 0 23.95 -999 ? O3 SO4 E 201 >ASN^E 125 65.36 14.88 51.30 67.04 14.01 52.31 66.20 14.44 51.81 2 0 19.92 -999 ? O3 SO4 E 201 >PHE^E 126 60.47 18.13 52.55 58.66 16.42 53.77 59.56 17.27 53.16 3 0 22.51 -999 ? O3 SO4 E 201 >THR.E 127 62.87 21.33 48.54 61.66 21.04 46.80 62.26 21.18 47.67 2 0 19.40 -999 ? O2 SO4 E 201 >GLN.E 128 65.10 26.00 49.16 66.30 27.27 47.91 65.70 26.63 48.53 2 0 12.38 -999 ? O2 SO4 E 201 >ASP.E 129 58.56 25.48 47.13 58.53 23.84 45.75 58.55 24.66 46.44 2 0 21.13 -999 ? O2 SO4 E 201 >GLY.E 130 58.22 22.03 50.69 58.36 21.96 49.93 58.29 22.00 50.31 1 0 21.35 -999 ? O3 SO4 E 201 >THR.E 131 58.10 19.47 47.85 57.93 19.64 45.71 58.02 19.55 46.78 2 0 23.45 -999 ? O2 SO4 E 201 >TYR^E 132 58.58 13.59 49.57 59.58 11.05 50.14 59.08 12.32 49.86 3 0 26.39 -999 ? O3 SO4 E 201 >LEU^E 133 63.62 15.33 47.78 64.33 17.15 46.85 63.97 16.24 47.32 3 0 20.60 -999 ? O2 SO4 E 201 >GLY^E 134 63.00 11.33 49.41 63.00 11.91 49.97 63.00 11.62 49.69 1 0 24.69 -999 ? O3 SO4 E 201 >LEU^E 135 63.44 8.21 52.73 61.77 7.97 53.97 62.60 8.09 53.35 3 0 23.64 -999 ? O3 GOL G 203 >SER^E 136 67.55 8.77 54.10 69.70 9.75 54.46 68.63 9.26 54.28 2 0 22.62 -999 ? O3 SO4 E 201 >ASP~E 137 66.47 5.12 57.10 66.55 3.53 55.68 66.51 4.33 56.39 2 0 21.84 -999 ? O3 GOL G 203 >ALA~E 138 70.60 4.25 58.42 70.69 3.72 59.85 70.65 3.98 59.13 2 0 21.06 -999 ? CL CL E 202 >GLY~E 139 69.79 1.28 56.15 70.01 2.06 55.95 69.90 1.67 56.05 1 0 22.47 -999 ? CL CL E 202 >VAL~E 140 70.20 3.43 53.03 68.93 4.83 51.85 69.57 4.13 52.44 3 0 22.96 -999 ? O2 GOL E 203 >ILE~E 141 73.55 6.08 55.57 73.68 7.29 54.99 73.61 6.69 55.28 3 0 19.62 -999 ? O2 GOL E 203 >LYS~E 142 74.74 1.78 55.24 75.96 -3.21 56.63 75.35 -0.72 55.93 2 0 16.86 -999 ? CL CL E 202 >ASN~E 143 72.86 0.45 50.88 71.57 -1.14 51.53 72.22 -0.34 51.20 2 0 21.03 -999 ? O2 GOL E 203 >TRP~E 144 73.80 5.05 49.03 72.52 8.44 50.56 73.16 6.75 49.79 3 0 19.91 -999 ? O1 GOL E 203 >VAL~E 145 78.90 2.97 52.91 79.19 3.30 55.03 79.05 3.13 53.97 3 0 13.49 -999 ? O2 GOL E 203 >ASP~E 146 78.38 -1.80 52.28 78.14 -2.06 54.40 78.26 -1.93 53.34 2 0 14.81 -999 ? O2 GOL E 203 >ALA~E 148 81.81 3.06 48.76 81.53 4.24 49.67 81.67 3.65 49.22 2 0 11.29 -999 ? O1 GOL E 203 >ILE~E 149 83.95 -0.09 51.85 84.22 -0.52 53.22 84.09 -0.30 52.54 3 0 8.52 -999 ? O2 GOL E 203 >GLU~E 151 81.93 1.31 43.79 80.22 2.63 43.53 81.08 1.97 43.66 2 0 14.42 -999 ? O1 GOL E 203 >GLN~E 152 85.50 5.20 47.00 84.89 6.83 48.25 85.20 6.02 47.62 2 0 8.99 -999 ? O1 GOL E 203 >ASP.E 153 90.21 0.04 46.61 91.52 -1.64 46.87 90.87 -0.80 46.74 2 0 6.26 -999 ? O1 GOL E 203 >ASN.E 154 88.12 2.53 51.63 88.82 3.82 53.16 88.47 3.17 52.40 2 0 -4.23 -999 ? O2 GOL E 203s >GLY.E 155 90.27 -1.10 53.99 89.95 -0.39 54.20 90.11 -0.74 54.10 1 0 -3.65 -999 ? O2 GOL E 203s >LEU.E 156 87.69 2.03 56.51 85.68 2.80 56.29 86.69 2.42 56.40 3 0 6.84 -999 ? O2 GOL E 203 >ARG.E 157 88.29 -3.97 60.61 89.70 -4.03 63.36 89.00 -4.00 61.98 2 0 4.99 -999 ? CL CL E 202 >TYR.E 158 81.04 0.57 59.52 79.14 -0.53 57.79 80.09 0.02 58.66 3 0 11.88 -999 ? CL CL E 202 >ILE^E 159 80.80 -0.87 65.25 81.35 -1.25 66.57 81.07 -1.06 65.91 3 0 11.01 -999 ? CL CL E 202 >ALA^E 160 77.27 -2.54 62.75 77.26 -3.12 61.35 77.26 -2.83 62.05 2 0 14.61 -999 ? CL CL E 202 >ALA.E 161 74.34 -4.01 64.67 73.36 -3.13 65.44 73.85 -3.57 65.05 2 0 18.63 -999 ? CL CL E 202 >ALA.E 162 72.76 -7.19 63.21 73.14 -8.64 63.59 72.95 -7.91 63.40 2 0 20.46 -999 ? CL CL E 202 >VAL.E 163 69.05 -7.53 62.44 67.80 -8.44 60.87 68.43 -7.98 61.66 3 0 18.83 -999 ? O1 GOL G 203 >PRO.E 164 66.27 -6.90 65.79 67.22 -8.59 64.71 66.74 -7.75 65.25 3 0 15.42 -999 ? O1 GOL G 203 >THR^E 165 65.85 -12.66 64.56 67.80 -13.23 63.78 66.83 -12.94 64.17 2 0 19.27 -999 ? O1 GOL G 203 >TYR^E 166 62.27 -16.29 65.59 59.74 -15.57 64.66 61.00 -15.93 65.12 3 0 16.52 -999 ? O1 GOL G 203 >ALA.E 167 66.60 -16.52 69.55 66.22 -16.40 71.01 66.41 -16.46 70.28 2 0 17.94 -999 ? O1 GOL G 203 >ALA.E 168 68.90 -19.51 69.05 70.43 -19.42 68.85 69.67 -19.47 68.95 2 0 23.29 -999 ? O1 GOL G 203 >LEU.F 13 69.98 26.35 67.48 69.96 25.80 65.40 69.97 26.07 66.44 3 0 15.90 -999 ? O3 SO4 E 201 >LEU^F 14 69.07 23.46 72.00 67.19 23.71 73.07 68.13 23.59 72.54 3 0 22.63 -999 ? O3 SO4 E 201 >THR^F 15 73.67 24.99 71.30 74.82 26.39 70.10 74.24 25.69 70.70 2 0 17.63 -999 ? O3 SO4 E 201 >VAL^F 16 76.59 24.89 73.79 76.34 23.69 75.59 76.46 24.29 74.69 3 0 22.45 -999 ? O3 SO4 E 201 >ASP^F 17 80.19 27.88 72.68 82.05 28.33 71.73 81.12 28.11 72.21 2 0 19.21 -999 ? O3 SO4 E 201 >THR.F 18 82.65 24.53 75.16 82.78 22.53 74.37 82.72 23.53 74.77 2 0 23.34 -999 ? O3 SO4 E 201 >THR.F 19 85.26 27.24 74.57 85.56 27.59 72.43 85.41 27.42 73.50 2 0 21.08 -999 ? O3 SO4 E 201 >ALA.F 20 82.98 30.00 76.01 81.57 30.30 75.52 82.27 30.15 75.76 2 0 22.63 -999 ? O3 SO4 E 201 >HIS.F 21 80.96 29.52 80.06 79.47 30.97 79.85 80.21 30.24 79.95 3 0 26.83 -999 ? O3 SO4 E 201 >PRO.F 22 85.71 28.35 83.38 85.41 27.37 81.37 85.56 27.86 82.37 3 0 27.26 -999 ? O3 SO4 F 201 >PHE.F 23 86.13 21.58 80.44 86.03 20.70 77.79 86.08 21.14 79.12 3 0 22.10 -999 ? O3 SO4 F 201 >LEU.F 24 82.43 21.44 85.78 80.54 22.58 85.75 81.48 22.01 85.77 3 0 25.68 -999 ? O3 SO4 F 201 >LYS.F 25 86.85 21.07 87.59 90.73 23.87 84.70 88.79 22.47 86.14 2 0 21.15 -999 ? O3 SO4 F 201 >ALA~F 26 87.26 17.82 89.49 87.97 18.23 90.78 87.61 18.02 90.14 2 0 19.63 -999 ? O3 SO4 F 201 >LEU~F 27 83.34 15.57 87.72 81.27 15.56 87.05 82.30 15.57 87.38 3 0 21.57 -999 ? O3 SO4 F 201 >GLY~F 28 82.54 14.66 92.13 83.26 15.00 91.97 82.90 14.83 92.05 1 0 22.32 -999 ? O3 SO4 F 201 >GLY~F 29 85.81 15.49 93.92 85.79 15.18 93.20 85.80 15.33 93.56 1 0 20.94 -999 ? O3 SO4 F 201 >HIS~F 30 86.60 11.36 91.11 85.71 9.73 92.09 86.15 10.55 91.60 3 0 17.60 -999 ? O3 SO4 F 201 >GLU.F 31 93.24 16.74 91.61 92.68 18.73 91.90 92.96 17.74 91.76 2 0 17.78 -999 ? O3 SO4 F 201 >GLY.F 32 92.14 15.35 87.19 91.37 15.46 87.33 91.76 15.40 87.26 1 0 13.78 -999 ? O3 SO4 F 201 >THR^F 33 88.67 14.80 85.69 87.63 12.92 85.81 88.15 13.86 85.75 2 0 15.46 -999 ? O3 SO4 F 201 >ASP^F 34 88.08 19.00 83.67 89.62 19.36 85.09 88.85 19.18 84.38 2 0 18.05 -999 ? O3 SO4 F 201 >ILE^F 35 82.61 17.34 83.10 82.71 15.89 82.60 82.66 16.62 82.85 3 0 21.46 -999 ? O3 SO4 F 201 >PHE^F 36 81.74 22.42 78.83 80.65 24.94 78.45 81.19 23.68 78.64 3 0 26.66 -999 ? O3 SO4 E 201 >PRO^F 37 77.62 20.61 81.79 78.72 19.41 80.27 78.17 20.01 81.03 3 0 27.17 -999 ? O3 SO4 F 201 >LEU^F 38 76.86 18.47 75.56 78.92 18.76 74.92 77.89 18.61 75.24 3 0 25.21 -999 ? O3 SO4 E 201 >PHE^F 39 71.35 15.97 75.73 68.66 15.22 75.51 70.00 15.59 75.62 3 0 21.32 -999 ? O3 GOL G 203 >MET?F 40 71.66 15.37 80.22 74.42 16.67 83.09 73.04 16.02 81.66 2 0 24.66 -999 ? O1 GOL G 205 >ASP^F 41 68.09 12.82 79.05 66.09 12.17 78.97 67.09 12.49 79.01 2 0 16.78 -999 ? O3 GOL G 203 >PRO.F 42 68.20 13.84 84.68 68.18 12.09 83.28 68.19 12.96 83.98 3 0 18.05 -999 ? O1 GOL G 205 >TYR.F 43 63.70 12.18 83.76 64.10 14.14 85.68 63.90 13.16 84.72 3 0 16.38 -999 ? O1 GOL G 205 >ASN.F 44 65.85 8.81 78.35 63.88 9.25 77.65 64.87 9.03 78.00 2 0 12.91 -999 ? O3 GOL G 203 >GLY.F 45 69.36 7.80 81.38 69.19 8.12 80.62 69.28 7.96 81.00 1 0 15.50 -999 ? O2 GOL G 205 >LEU^F 46 70.58 9.56 77.42 71.03 9.59 75.31 70.80 9.57 76.37 3 0 17.97 -999 ? O3 GOL G 203 >MET?F 47 74.19 12.05 78.79 76.50 11.43 82.29 75.35 11.74 80.54 2 0 22.62 -999 ? O2 GOL G 205 >VAL^F 48 76.51 13.57 76.23 75.97 13.68 74.19 76.24 13.62 75.21 3 0 23.76 -999 ? CL CL E 202 >MET?F 49 79.53 15.23 77.76 77.55 15.33 80.74 78.54 15.28 79.25 2 0 25.51 -999 ? O2 SO4 F 201 >ARG^F 50 84.15 18.27 73.80 87.05 18.28 75.09 85.60 18.28 74.45 2 0 20.73 -999 ? O2 SO4 F 201 >ALA^F 51 85.76 15.45 79.35 85.61 14.03 79.88 85.69 14.74 79.61 2 0 17.97 -999 ? O3 SO4 F 201 >SER^F 52 89.35 16.65 79.82 90.89 18.47 79.67 90.12 17.56 79.74 2 0 16.94 -999 ? O3 SO4 F 201 >PHE^F 53 90.08 12.27 81.45 87.47 11.30 81.41 88.78 11.78 81.43 3 0 13.90 -999 ? O3 SO4 F 201 >ALA.F 54 95.00 14.90 83.24 95.22 15.41 84.65 95.11 15.16 83.94 2 0 11.59 -999 ? O3 SO4 F 201 >PRO.F 55 99.14 14.42 82.07 97.51 13.10 82.84 98.32 13.76 82.45 3 0 8.85 -999 ? O3 SO4 F 201 >GLY.F 56 98.49 9.55 85.16 97.79 9.81 85.01 98.14 9.68 85.08 1 0 5.09 -999 ? O3 SO4 F 201 >LEU^F 57 93.71 9.65 85.71 93.24 11.65 86.31 93.47 10.65 86.01 3 0 9.46 -999 ? O3 SO4 F 201 >THR^F 58 93.35 5.50 87.10 94.63 3.76 87.36 93.99 4.63 87.23 2 0 7.54 -999 ? O3 SO4 F 201 >LEU.F 59 88.64 6.40 86.76 88.74 8.57 86.32 88.69 7.48 86.54 3 0 12.77 -999 ? O3 SO4 F 201 >PRO.F 60 86.56 5.18 90.80 87.77 3.86 89.41 87.17 4.52 90.10 3 0 15.27 -999 ? O3 SO4 F 201 >HIS^F 62 83.02 3.37 87.02 83.64 4.92 88.30 83.33 4.14 87.66 3 0 17.94 -999 ? O2 SO4 F 201 >PHE^F 63 78.55 -3.67 85.84 76.76 -5.34 84.48 77.65 -4.51 85.16 3 0 17.90 -999 ? O2 GOL G 205 >HIS^F 64 79.51 0.42 80.99 80.08 -0.55 79.22 79.80 -0.07 80.10 3 0 20.93 -999 ? O2 SO4 F 201 >THR.F 65 74.69 -0.94 82.50 73.47 -0.17 84.11 74.08 -0.55 83.31 2 0 14.19 -999 ? O2 GOL G 205 >GLY.F 66 74.16 0.80 79.14 74.94 0.74 79.36 74.55 0.77 79.25 1 0 16.65 -999 ? O2 GOL G 205 >THR.F 67 76.07 1.53 75.94 74.67 1.42 74.32 75.37 1.48 75.13 2 0 18.75 -999 ? O3 GOL G 203 >VAL^F 68 78.99 3.93 75.66 80.42 4.24 77.26 79.70 4.08 76.46 3 0 18.63 -999 ? CL CL E 202 >HIS^F 69 77.88 5.42 71.08 76.62 3.96 70.26 77.25 4.69 70.67 3 0 16.89 -999 ? CL CL E 202 >MET?F 70 83.34 7.44 72.95 85.17 8.00 76.20 84.25 7.72 74.58 2 0 16.68 -999 ? O2 SO4 F 201 >TYR^F 71 85.52 10.88 68.42 87.11 11.77 66.32 86.32 11.33 67.37 3 0 12.90 -999 ? CL CL E 202 >THR^F 72 88.97 10.63 71.50 90.49 9.43 72.43 89.73 10.03 71.96 2 0 13.44 -999 ? CL CL E 202 >ILE^F 73 89.14 15.42 70.66 88.25 16.45 70.62 88.70 15.93 70.64 3 0 17.66 -999 ? CL CL E 202 >SER^F 74 93.31 14.37 71.58 93.20 16.34 73.03 93.25 15.35 72.31 2 0 16.87 -999 ? O2 SO4 F 201 >GLY.F 75 95.67 12.69 74.01 95.39 12.29 73.38 95.53 12.49 73.70 1 0 12.70 -999 ? O4 SO4 F 201 >CYH^F 76 95.74 9.06 75.03 97.62 7.01 74.98 96.68 8.03 75.00 2 0 8.03 -999 ? O2 SO4 F 201 >TRP^F 77 91.20 8.12 75.99 88.84 5.03 76.52 90.02 6.58 76.25 3 0 12.02 -999 ? O2 SO4 F 201 >TYR^F 78 95.29 2.04 78.75 96.89 1.97 81.03 96.09 2.00 79.89 3 0 -4.98 -999 ? O2 SO4 F 201s >TYR^F 79 88.61 0.65 79.01 86.39 2.27 78.53 87.50 1.46 78.77 3 0 13.36 -999 ? O2 SO4 F 201 >THR.F 80 92.94 -1.77 82.25 93.07 -1.69 84.41 93.01 -1.73 83.33 2 0 9.44 -999 ? O2 SO4 F 201 >GLU.F 81 89.28 -5.07 82.23 88.75 -3.07 82.87 89.01 -4.07 82.55 2 0 13.48 -999 ? O2 SO4 F 201 >TYR.F 82 90.32 -4.35 76.38 88.10 -5.96 76.78 89.21 -5.16 76.58 3 0 15.20 -999 ? O2 SO4 F 201 >PRO.F 83 96.73 -4.16 78.64 95.48 -2.63 77.57 96.11 -3.39 78.11 3 0 9.14 -999 ? O2 SO4 F 201 >GLY.F 84 97.08 -3.03 73.95 96.41 -2.63 74.12 96.74 -2.83 74.04 1 0 10.94 -999 ? O2 SO4 F 201 >GLN.F 85 92.84 -3.13 71.78 90.84 -3.90 71.57 91.84 -3.51 71.68 2 0 10.25 -999 ? CL CL E 202 >GLN^F 87 90.63 4.19 73.23 90.09 3.19 71.43 90.36 3.69 72.33 2 0 9.53 -999 ? CL CL E 202 >THR^F 88 94.30 8.29 70.62 96.06 7.26 69.99 95.18 7.78 70.31 2 0 11.19 -999 ? CL CL E 202 >ALA.F 89 93.21 11.19 68.37 94.10 12.25 67.79 93.65 11.72 68.08 2 0 13.17 -999 ? CL CL E 202 >GLY.F 90 90.49 10.16 65.93 90.59 9.78 66.62 90.54 9.97 66.28 1 0 10.28 -999 ? CL CL E 202 >CYH^F 91 89.63 6.96 67.79 92.13 5.87 68.12 90.88 6.41 67.95 2 0 7.87 -999 ? CL CL E 202 >TYR^F 92 83.76 5.24 67.58 81.27 4.22 68.26 82.52 4.73 67.92 3 0 11.25 -999 ? CL CL E 202 >LEU^F 93 85.78 3.14 72.17 86.03 1.46 73.53 85.91 2.30 72.85 3 0 11.95 -999 ? CL CL E 202 >TYR^F 94 79.70 -0.02 70.43 77.36 -1.34 71.19 78.53 -0.68 70.81 3 0 15.42 -999 ? CL CL E 202 >GLU^F 95 83.08 0.01 76.03 83.52 1.00 77.86 83.30 0.50 76.95 2 0 17.38 -999 ? CL CL E 202 >PRO.F 96 79.05 -4.49 74.41 78.57 -2.35 74.72 78.81 -3.42 74.57 3 0 17.96 -999 ? CL CL E 202 >GLY.F 97 75.83 -2.57 78.06 76.25 -3.21 77.69 76.04 -2.89 77.87 1 0 18.14 -999 ? O2 GOL G 205 >GLY.F 98 76.83 -5.06 80.78 77.40 -4.60 80.55 77.12 -4.83 80.66 1 0 18.05 -999 ? O2 GOL G 205 >ILE^F 100 83.08 -4.65 84.81 83.78 -5.32 85.86 83.43 -4.99 85.33 3 0 19.34 -999 ? O2 SO4 F 201 >HIS.F 101 85.27 -1.75 80.21 84.89 -3.08 78.62 85.08 -2.42 79.41 3 0 16.62 -999 ? O2 SO4 F 201 >GLN.F 102 90.22 1.11 86.04 91.26 0.17 87.61 90.74 0.64 86.82 2 0 11.32 -999 ? O2 SO4 F 201 >PHE^F 103 89.28 6.51 81.71 90.06 8.65 80.07 89.67 7.58 80.89 3 0 11.31 -999 ? O2 SO4 F 201 >ASN^F 104 94.49 3.96 82.69 93.77 2.26 83.74 94.13 3.11 83.22 2 0 6.97 -999 ? O2 SO4 F 201 >THR^F 105 95.54 8.03 81.21 94.57 9.88 81.81 95.06 8.95 81.51 2 0 7.97 -999 ? O3 SO4 F 201 >PRO.F 106 98.80 6.30 78.84 98.54 7.24 80.86 98.67 6.77 79.85 3 0 -3.91 -999 ? O2 SO4 F 201s >ARG.F 107 102.51 7.28 86.84 104.66 5.29 85.73 103.59 6.28 86.29 2 0 -4.02 -999 ? O1 SO4 F 201s >ASP.F 108 104.90 8.95 79.84 104.00 7.27 78.91 104.45 8.11 79.37 2 0 -3.88 -999 ? O4 SO4 F 201s >ASN.F 109 99.53 11.69 78.79 98.45 9.98 78.12 98.99 10.83 78.46 2 0 7.20 -999 ? O4 SO4 F 201 >GLY.F 111 99.10 16.82 78.28 98.90 16.06 78.15 99.00 16.44 78.22 1 0 12.65 -999 ? O4 SO4 F 201 >GLN.F 112 94.67 18.81 79.64 94.31 17.96 81.57 94.49 18.38 80.60 2 0 14.35 -999 ? O3 SO4 F 201 >THR^F 113 93.32 13.79 76.92 93.73 11.66 76.99 93.53 12.72 76.96 2 0 11.32 -999 ? O2 SO4 F 201 >GLU^F 114 91.14 17.59 75.05 90.45 18.48 76.88 90.79 18.04 75.96 2 0 18.06 -999 ? O3 SO4 F 201 >VAL^F 115 87.07 13.12 74.65 87.41 11.51 76.09 87.24 12.31 75.37 3 0 16.86 -999 ? O2 SO4 F 201 >ILE^F 116 83.00 14.33 72.65 82.18 14.69 71.54 82.59 14.51 72.10 3 0 19.14 -999 ? CL CL E 202 >PHE^F 117 81.59 10.28 77.19 81.30 11.28 79.78 81.44 10.78 78.49 3 0 20.37 -999 ? O2 SO4 F 201 >MET?F 118 77.51 9.50 75.03 74.04 9.06 72.60 75.78 9.28 73.82 2 0 20.46 -999 ? O3 GOL G 203 >LEU^F 119 77.48 7.65 79.36 78.07 6.39 81.04 77.78 7.02 80.20 3 0 21.63 -999 ? O2 GOL G 205 >SER^F 120 73.47 5.51 78.49 72.55 5.58 76.28 73.01 5.54 77.39 2 0 17.70 -999 ? O3 GOL G 203 >GLY.F 121 72.34 3.97 81.73 72.78 4.68 81.69 72.56 4.32 81.71 1 0 15.24 -999 ? O2 GOL G 205 >CYH.F 122 74.43 4.23 84.84 73.43 2.65 86.93 73.93 3.44 85.88 2 0 14.80 -999 ? O2 GOL G 205 >ASN^F 123 78.86 4.21 86.66 79.88 4.62 84.85 79.37 4.42 85.75 2 0 20.65 -999 ? O2 SO4 F 201 >VAL^F 124 77.60 0.74 89.38 76.21 -0.82 89.65 76.90 -0.04 89.51 3 0 17.59 -999 ? O2 GOL G 205 >ASN^F 125 80.98 2.53 92.19 80.76 4.21 90.89 80.87 3.37 91.54 2 0 21.49 -999 ? O3 SO4 F 201 >PHE^F 126 80.99 -3.53 91.87 78.43 -4.44 91.30 79.71 -3.98 91.58 3 0 20.48 -999 ? O2 GOL G 205 >THR.F 127 85.59 -3.03 94.87 84.98 -3.15 96.95 85.29 -3.09 95.91 2 0 22.51 -999 ? O3 SO4 F 201 >ASP.F 129 86.04 -7.42 97.61 85.33 -8.92 98.96 85.68 -8.17 98.28 2 0 26.04 -999 ? O1 SO4 F 201 >GLY.F 130 83.11 -7.63 94.16 83.12 -7.33 94.93 83.12 -7.48 94.55 1 0 24.04 -999 ? O2 SO4 F 201 >THR.F 131 81.00 -6.05 96.92 82.19 -6.27 98.72 81.59 -6.16 97.82 2 0 25.20 -999 ? O1 GOL G 205 >TYR^F 132 76.26 -2.24 95.57 74.71 0.00 94.96 75.49 -1.12 95.26 3 0 17.36 -999 ? O1 GOL G 205 >LEU^F 133 81.00 0.83 96.52 82.95 0.35 97.31 81.97 0.59 96.91 3 0 23.68 -999 ? O3 SO4 F 201 >GLY^F 134 77.10 2.56 95.11 77.41 2.05 94.55 77.25 2.31 94.83 1 0 19.35 -999 ? O1 GOL G 205 >LEU^F 135 74.31 3.58 92.00 72.69 3.31 90.71 73.50 3.45 91.35 3 0 15.34 -999 ? O1 GOL G 205 >SER^F 136 75.94 6.92 89.46 78.02 7.79 90.36 76.98 7.36 89.91 2 0 21.11 -999 ? O1 GOL G 205 >ASP~F 137 71.80 7.24 87.15 70.76 8.49 88.51 71.28 7.86 87.83 2 0 15.50 -999 ? O1 GOL G 205 >ALA~F 138 72.57 10.83 84.89 71.73 10.94 83.63 72.15 10.89 84.26 2 0 18.62 -999 ? O1 GOL G 205 >GLY~F 139 70.56 12.16 87.90 71.36 11.97 87.85 70.96 12.07 87.87 1 0 18.09 -999 ? O1 GOL G 205 >VAL~F 140 73.59 11.94 90.23 74.40 10.38 91.55 73.99 11.16 90.89 3 0 19.79 -999 ? O1 GOL G 205 >ILE~F 141 76.55 12.76 86.33 77.88 12.36 86.72 77.22 12.56 86.53 3 0 23.14 -999 ? O1 GOL G 205 >LYS~F 142 73.55 16.21 86.89 69.23 19.48 86.28 71.39 17.84 86.59 2 0 23.40 -999 ? CL CL G 202 >ASN~F 143 72.97 16.10 91.80 70.86 15.64 91.81 71.91 15.87 91.80 2 0 19.89 -999 ? CL CL G 202 >TRP~F 144 77.61 14.38 92.44 79.79 11.32 91.18 78.70 12.85 91.81 3 0 24.52 -999 ? CL CL G 202 >VAL~F 145 77.35 19.23 87.65 77.10 18.98 85.51 77.23 19.10 86.58 3 0 27.56 -999 ? O3 SO4 F 201 >ASP~F 146 73.30 21.45 89.30 72.27 21.10 87.46 72.78 21.27 88.38 2 0 25.88 -999 ? CL CL G 202 >ALA~F 148 79.83 22.56 90.59 80.46 21.52 89.68 80.15 22.04 90.14 2 0 26.78 -999 ? O3 SO4 F 201 >ILE~F 149 76.98 25.21 87.64 76.21 25.28 86.44 76.59 25.25 87.04 3 0 31.61 -999 ? O3 SO4 F 201 >GLU~F 151 80.17 24.41 95.24 80.69 22.36 95.62 80.43 23.39 95.43 2 0 -29.05 -999 ? O3 SO4 F 201s >GLN~F 152 83.83 25.01 90.48 84.59 23.47 89.21 84.21 24.24 89.84 2 0 25.03 -999 ? O3 SO4 F 201 >ASP.F 153 81.12 31.44 90.30 80.06 31.99 92.01 80.59 31.71 91.16 2 0 34.86 -999 ? O3 SO4 F 201 >ASN.F 154 80.96 27.43 85.85 81.69 27.16 83.92 81.32 27.29 84.88 2 0 29.06 -999 ? O3 SO4 F 201 >GLY.F 155 78.01 30.57 83.89 78.40 29.94 83.60 78.21 30.25 83.74 1 0 30.62 -999 ? O3 SO4 E 201 >LEU.F 156 78.79 26.60 81.24 78.71 24.76 82.47 78.75 25.68 81.86 3 0 29.09 -999 ? O3 SO4 E 201 >TYR.F 158 73.91 21.44 81.19 72.74 20.73 83.63 73.33 21.08 82.41 3 0 27.74 -999 ? O1 GOL G 205 >ILE^F 159 70.63 20.67 76.09 70.02 21.76 75.49 70.33 21.21 75.79 3 0 25.54 -999 ? O3 SO4 E 201 >ALA^F 160 68.47 19.25 79.96 68.52 19.76 81.40 68.50 19.51 80.68 2 0 24.77 -999 ? O1 GOL G 205 >ALA.F 161 65.43 17.04 79.40 65.55 15.66 78.78 65.49 16.35 79.09 2 0 19.23 -999 ? O3 GOL G 203 >ALA.F 162 62.75 17.66 82.03 61.80 18.83 82.10 62.28 18.25 82.06 2 0 21.44 -999 ? CL CL H 203 >VAL.F 163 60.82 14.73 83.43 59.77 14.26 85.32 60.29 14.49 84.38 3 0 17.16 -999 ? O1 GOL G 205 >PRO.F 164 58.88 12.07 80.53 58.36 13.85 81.76 58.62 12.96 81.15 3 0 15.25 -999 ? O3 GOL G 203 >THR^F 165 54.36 14.97 82.99 54.89 17.05 83.07 54.63 16.01 83.03 2 0 14.49 -999 ? CL CL H 203 >TYR^F 166 49.33 13.78 84.20 48.95 11.48 85.70 49.14 12.63 84.95 3 0 7.20 -999 ? CL CL H 203 >ALA.F 167 49.97 16.75 79.13 49.53 16.11 77.85 49.75 16.43 78.49 2 0 11.79 -999 ? CL CL H 203 >ALA.F 168 48.57 20.29 79.60 49.33 21.58 79.24 48.95 20.94 79.42 2 0 15.01 -999 ? CL CL H 203 >LEU.G 13 55.68 -10.43 60.20 54.71 -8.68 59.36 55.19 -9.56 59.78 3 0 14.89 -999 ? O1 GOL G 203 >LEU^G 14 60.03 -10.53 63.65 62.03 -11.00 62.86 61.03 -10.77 63.26 3 0 14.19 -999 ? O1 GOL G 203 >THR^G 15 55.82 -12.47 65.27 54.14 -13.39 64.31 54.98 -12.93 64.79 2 0 13.56 -999 ? O1 GOL G 203 >VAL^G 16 55.26 -14.18 68.67 56.91 -14.11 70.12 56.09 -14.14 69.39 3 0 11.78 -999 ? O1 GOL G 203 >ASP^G 17 51.15 -16.70 68.93 49.17 -17.08 69.63 50.16 -16.89 69.28 2 0 9.46 -999 ? O2 GOL G 204 >THR.G 18 51.88 -15.65 73.58 51.75 -13.60 74.25 51.82 -14.62 73.92 2 0 6.87 -999 ? O2 GOL G 204 >THR.G 19 49.00 -18.16 73.64 47.36 -17.23 72.57 48.18 -17.69 73.10 2 0 6.67 -999 ? O2 GOL G 204 >ALA.G 20 50.68 -20.87 71.52 51.31 -20.63 70.16 51.00 -20.75 70.84 2 0 9.76 -999 ? O2 GOL G 204 >HIS.G 21 54.73 -22.35 72.65 55.16 -22.98 70.70 54.94 -22.67 71.67 3 0 10.89 -999 ? O2 GOL G 204 >PRO.G 22 53.67 -24.03 78.20 52.94 -22.02 77.45 53.31 -23.03 77.83 3 0 7.20 -999 ? O2 GOL G 204 >PHE.G 23 53.38 -16.90 80.32 51.99 -14.74 79.24 52.69 -15.82 79.78 3 0 -4.02 -999 ? C2 GOL G 204s >LEU.G 24 59.45 -18.96 80.94 60.56 -19.42 79.09 60.00 -19.19 80.01 3 0 10.90 -999 ? C3 GOL G 204 >LYS.G 25 57.48 -20.53 85.02 53.40 -22.17 82.75 55.44 -21.35 83.89 2 0 6.32 -999 ? C3 GOL G 204 >ALA~G 26 58.97 -18.90 88.12 59.19 -20.09 89.06 59.08 -19.50 88.59 2 0 12.10 -999 ? O3 GOL G 204 >LEU~G 27 61.12 -14.86 86.56 62.36 -13.50 85.45 61.74 -14.18 86.00 3 0 9.08 -999 ? O3 GOL G 205 >GLY~G 28 64.73 -16.58 88.97 64.04 -17.00 89.07 64.38 -16.79 89.02 1 0 12.80 -999 ? O3 GOL G 205 >GLY~G 29 63.21 -19.39 91.05 62.87 -18.68 90.93 63.04 -19.03 90.99 1 0 12.71 -999 ? O4 SO4 D 201 >HIS~G 30 61.64 -14.92 92.85 63.23 -14.06 93.90 62.43 -14.49 93.37 3 0 11.67 -999 ? O3 GOL G 205 >GLU.G 31 55.42 -20.46 93.46 54.26 -20.94 91.82 54.84 -20.70 92.64 2 0 10.40 -999 ? O4 SO4 D 201 >GLY.G 32 54.17 -16.93 91.05 54.82 -16.92 90.59 54.50 -16.92 90.82 1 0 9.67 -999 ? O3 GOL G 204 >THR^G 33 56.07 -14.76 88.56 57.33 -13.04 88.93 56.70 -13.90 88.74 2 0 7.35 -999 ? O3 GOL G 205 >ASP^G 34 54.54 -17.11 84.78 54.19 -18.56 86.27 54.36 -17.83 85.52 2 0 6.21 -999 ? O3 GOL G 204 >ILE^G 35 58.24 -13.75 82.01 59.48 -13.41 82.61 58.86 -13.58 82.31 3 0 8.84 -999 ? O3 GOL G 205 >PHE^G 36 55.37 -15.81 76.25 55.33 -17.45 74.03 55.35 -16.63 75.14 3 0 7.68 -999 ? O2 GOL G 204 >PRO^G 37 60.69 -15.14 76.10 59.20 -13.54 76.58 59.94 -14.34 76.34 3 0 11.89 -999 ? O2 GOL G 204 >LEU^G 38 57.74 -9.91 73.25 55.73 -10.10 74.00 56.74 -10.01 73.63 3 0 7.29 -999 ? O1 GOL G 203 >PHE^G 39 62.37 -6.89 70.77 64.39 -5.55 69.39 63.38 -6.22 70.08 3 0 10.03 -999 ? O1 GOL G 203 >MET?G 40 65.15 -8.77 73.87 64.58 -11.72 76.64 64.87 -10.25 75.26 2 0 13.45 -999 ? O3 GOL G 205 >ASP^G 41 67.72 -5.29 72.34 69.30 -4.55 71.19 68.51 -4.92 71.76 2 0 14.26 -999 ? O3 GOL G 203 >PRO.G 42 70.82 -9.19 75.16 70.37 -6.98 75.22 70.59 -8.09 75.19 3 0 16.18 -999 ? C3 GOL G 203 >TYR.G 43 74.14 -6.40 72.53 74.66 -9.13 72.73 74.40 -7.77 72.63 3 0 19.78 -999 ? C3 GOL G 203 >ASN.G 44 69.81 -1.52 72.52 69.86 0.35 71.57 69.84 -0.59 72.04 2 0 14.15 -999 ? O3 GOL G 203 >GLY.G 45 69.45 -2.60 77.13 69.03 -2.47 76.44 69.24 -2.53 76.79 1 0 13.52 -999 ? O2 GOL G 205 >LEU^G 46 65.52 -2.25 74.77 63.68 -1.24 74.24 64.60 -1.75 74.50 3 0 8.68 -999 ? O3 GOL G 203 >MET?G 47 63.28 -5.80 76.62 63.98 -7.65 80.46 63.63 -6.72 78.54 2 0 8.62 -999 ? O2 GOL G 205 >VAL^G 48 59.61 -6.13 75.82 58.66 -5.00 74.20 59.13 -5.56 75.01 3 0 5.22 -999 ? C3 GOL G 203 >MET?G 49 57.92 -8.90 77.82 61.30 -10.21 78.13 59.61 -9.55 77.97 2 0 10.22 -999 ? O3 GOL G 205 >ARG^G 50 51.32 -10.29 77.18 49.94 -11.63 79.65 50.63 -10.96 78.41 2 0 -4.34 -999 ? O1 GOL G 204s >ALA^G 51 54.36 -11.19 82.71 55.18 -10.26 83.60 54.77 -10.72 83.16 2 0 5.92 -999 ? O3 GOL G 205 >SER^G 52 51.71 -13.06 84.68 50.09 -14.86 84.51 50.90 -13.96 84.59 2 0 -2.77 -999 ? O3 GOL G 204s >PHE^G 53 52.95 -10.52 88.37 55.08 -9.19 87.18 54.01 -9.85 87.78 3 0 5.49 -999 ? O3 GOL G 205 >ALA.G 54 49.81 -14.72 91.20 50.40 -15.96 91.86 50.10 -15.34 91.53 2 0 9.36 -999 ? O3 GOL G 204 >PRO.G 55 46.09 -14.59 93.45 48.10 -13.59 93.57 47.10 -14.09 93.51 3 0 11.53 -999 ? O3 GOL G 204 >GLY.G 56 49.70 -12.06 97.30 50.07 -12.02 96.63 49.89 -12.04 96.96 1 0 14.59 -999 ? O3 GOL G 205 >LEU.G 57 53.60 -11.62 94.43 53.86 -13.55 93.46 53.73 -12.58 93.94 3 0 10.54 -999 ? O3 GOL G 205 >THR.G 58 55.75 -8.81 96.97 55.69 -7.62 98.78 55.72 -8.21 97.87 2 0 9.97 -999 ? CL CL G 202 >LEU.G 59 58.71 -8.21 93.22 57.41 -9.25 91.80 58.06 -8.73 92.51 3 0 6.34 -999 ? O3 GOL G 205 >PRO.G 60 63.09 -9.07 94.84 61.64 -7.42 95.36 62.37 -8.24 95.10 3 0 9.00 -999 ? C1 GOL G 205 >LEU^G 61 63.63 -2.46 96.50 62.79 -1.42 98.16 63.21 -1.94 97.33 3 0 7.26 -999 ? CL CL G 202 >HIS^G 62 62.71 -4.27 90.58 62.41 -6.35 90.50 62.56 -5.31 90.54 3 0 4.84 -999 ? C2 GOL G 205 >PHE^G 63 67.86 2.45 91.19 68.87 4.82 90.18 68.37 3.64 90.69 3 0 10.79 -999 ? O1 GOL G 205 >HIS^G 64 63.09 1.15 87.15 61.59 -0.22 87.65 62.34 0.46 87.40 3 0 -4.09 -999 ? O1 GOL G 205s >THR.G 65 68.48 2.94 85.42 69.92 1.32 85.14 69.20 2.13 85.28 2 0 11.16 -999 ? O2 GOL G 205 >GLY.G 66 66.10 3.64 82.46 65.69 3.36 83.10 65.89 3.50 82.78 1 0 10.20 -999 ? O2 GOL G 205 >THR.G 67 62.40 4.10 81.52 62.30 5.28 79.70 62.35 4.69 80.61 2 0 10.03 -999 ? O3 GOL G 203 >VAL^G 68 59.52 1.63 81.98 59.55 0.18 83.61 59.53 0.91 82.79 3 0 5.67 -999 ? O2 GOL G 205 >HIS^G 69 57.00 3.04 77.94 57.68 4.92 77.34 57.34 3.98 77.64 3 0 5.65 -999 ? O3 GOL G 203 >MET?G 70 53.81 -0.65 81.63 54.44 -3.32 84.26 54.12 -1.99 82.94 2 0 -4.38 -999 ? C3 GOL G 205s >TYR^G 71 48.48 -1.71 78.78 45.77 -1.66 78.12 47.13 -1.69 78.45 3 0 7.00 -999 ? O2 GOL G 203 >THR^G 72 48.05 -3.74 82.86 47.85 -3.52 85.00 47.95 -3.63 83.93 2 0 7.74 -999 ? O4 SO4 G 201 >ILE^G 73 46.44 -7.35 80.10 46.89 -8.06 79.03 46.66 -7.70 79.56 3 0 7.31 -999 ? O1 GOL G 204 >SER^G 74 44.01 -7.63 83.80 44.26 -10.02 83.47 44.14 -8.82 83.64 2 0 -4.42 -999 ? O4 SO4 G 201s >GLY.G 75 44.01 -8.15 87.53 43.97 -7.38 87.18 43.99 -7.76 87.35 1 0 -3.94 -999 ? O4 SO4 G 201s >CYH^G 76 45.54 -5.69 89.93 44.81 -4.28 92.19 45.17 -4.99 91.06 2 0 8.51 -999 ? O3 SO4 G 201 >TRP^G 77 49.78 -4.50 88.03 52.51 -1.73 88.44 51.15 -3.11 88.23 3 0 7.07 -999 ? C3 GOL G 205 >TYR^G 78 49.61 -2.07 95.49 49.77 -3.63 97.78 49.69 -2.85 96.63 3 0 8.83 -999 ? CL CL G 202 >TYR^G 79 55.05 0.59 92.15 56.22 -0.08 89.70 55.64 0.25 90.93 3 0 4.96 -999 ? O1 GOL G 205s >THR.G 80 54.37 -0.24 97.97 55.80 -1.28 99.19 55.08 -0.76 98.58 2 0 -4.89 -999 ? CL CL G 202s >GLU.G 81 56.60 5.04 98.98 56.69 4.14 100.88 56.64 4.59 99.93 2 0 -5.87 -999 ? CL CL G 202s >TYR.G 82 53.29 5.67 94.50 55.47 7.33 94.34 54.38 6.50 94.42 3 0 5.68 -999 ? CL CL G 202 >PRO.G 83 49.55 2.90 99.50 49.53 2.53 97.31 49.54 2.71 98.40 3 0 8.22 -999 ? CL CL G 202 >GLY.G 84 46.21 4.53 96.38 46.80 4.33 95.86 46.51 4.43 96.12 1 0 11.36 -999 ? CL CL G 202 >GLN.G 85 48.08 6.79 92.64 49.51 8.13 91.73 48.80 7.46 92.18 2 0 9.81 -999 ? CL CL H 203 >LYS.G 86 46.50 0.66 92.03 45.83 -0.64 97.00 46.17 0.01 94.52 2 0 11.68 -999 ? CL CL G 202 >GLN^G 87 49.38 0.28 88.23 48.84 2.12 87.27 49.11 1.20 87.75 2 0 9.62 -999 ? CL CL H 203 >THR^G 88 43.99 -2.47 87.06 42.50 -1.52 88.33 43.24 -1.99 87.69 2 0 6.67 -999 ? O3 SO4 G 201 >ALA.G 89 42.68 -3.47 83.62 41.40 -4.28 83.39 42.04 -3.87 83.50 2 0 -3.46 -999 ? O4 SO4 G 201s >GLY.G 90 43.45 -0.86 80.97 43.87 -0.88 81.63 43.66 -0.87 81.30 1 0 7.97 -999 ? O4 SO4 G 201 >CYH^G 91 45.90 1.15 83.08 44.55 1.45 85.44 45.22 1.30 84.26 2 0 7.93 -999 ? CL CL H 203 >TYR^G 92 50.51 3.87 80.06 52.97 4.95 79.32 51.74 4.41 79.69 3 0 6.74 -999 ? O2 GOL G 203 >LEU^G 93 52.41 2.74 85.04 53.32 3.33 86.92 52.86 3.03 85.98 3 0 8.77 -999 ? O1 GOL G 205 >TYR^G 94 56.56 7.41 81.68 59.07 8.54 81.26 57.82 7.98 81.47 3 0 11.16 -999 ? O3 GOL G 203 >GLU^G 95 57.58 3.43 86.83 57.99 1.39 87.36 57.79 2.41 87.10 2 0 4.00 -999 ? O1 GOL G 205 >PRO.G 96 60.50 8.94 86.13 60.59 7.20 84.76 60.54 8.07 85.44 3 0 10.73 -999 ? O1 GOL G 205 >GLY.G 97 64.72 6.25 85.14 64.31 6.93 85.47 64.52 6.59 85.31 1 0 10.50 -999 ? O1 GOL G 205 >GLY.G 98 66.13 6.93 88.60 65.41 6.51 88.53 65.77 6.72 88.57 1 0 11.23 -999 ? O1 GOL G 205 >SER.G 99 62.97 5.75 90.31 61.46 4.87 88.56 62.21 5.31 89.43 2 0 7.24 -999 ? O1 GOL G 205 >ILE^G 100 63.95 2.98 93.96 64.46 2.81 95.21 64.20 2.90 94.58 3 0 7.19 -999 ? CL CL G 202 >HIS^G 101 58.46 2.38 91.80 58.08 4.31 91.09 58.27 3.35 91.44 3 0 -4.58 -999 ? CL CL G 202s >GLN.G 102 58.22 -3.82 96.98 58.69 -4.08 99.04 58.45 -3.95 98.01 2 0 -6.90 -999 ? CL CL G 202s >PHE^G 103 55.03 -5.78 91.02 52.92 -6.91 89.54 53.98 -6.35 90.28 3 0 5.21 -999 ? O3 GOL G 205 >ASN^G 104 52.47 -5.49 96.21 54.07 -4.54 97.23 53.27 -5.02 96.72 2 0 7.17 -999 ? CL CL G 202 >THR.G 105 49.72 -8.11 93.98 50.37 -9.74 92.78 50.05 -8.93 93.38 2 0 10.26 -999 ? O3 GOL G 205 >PRO.G 106 46.08 -6.22 95.49 47.43 -7.91 96.08 46.76 -7.06 95.78 3 0 12.07 -999 ? O3 SO4 G 201 >ASP.G 108 41.68 -9.77 98.22 42.69 -8.51 99.54 42.18 -9.14 98.88 2 0 11.66 -999 ? O2 GOL D 203 >ASN.G 109 44.28 -10.72 93.03 45.20 -8.79 92.86 44.74 -9.76 92.94 2 0 8.99 -999 ? O4 SO4 G 201 >GLY.G 111 43.37 -14.65 90.16 43.55 -13.87 90.25 43.46 -14.26 90.20 1 0 8.38 -999 ? O2 SO4 G 201 >GLN.G 112 46.89 -15.93 86.79 48.68 -16.25 87.92 47.78 -16.09 87.35 2 0 5.44 -999 ? O3 GOL G 204 >THR^G 113 47.47 -10.16 87.11 47.72 -8.49 88.50 47.60 -9.33 87.81 2 0 7.58 -999 ? O4 SO4 G 201 >GLU^G 114 47.08 -11.73 82.76 48.46 -13.34 82.81 47.77 -12.53 82.79 2 0 -3.59 -999 ? O3 GOL G 204s >VAL^G 115 51.03 -7.09 82.30 52.14 -6.59 84.06 51.58 -6.84 83.18 3 0 7.25 -999 ? O3 GOL G 205 >ILE^G 116 52.32 -6.25 77.82 52.12 -5.83 76.48 52.22 -6.04 77.15 3 0 4.97 -999 ? C2 GOL G 203 >PHE^G 117 57.17 -4.87 81.37 58.76 -6.98 82.26 57.96 -5.92 81.81 3 0 4.97 -999 ? O3 GOL G 205 >MET?G 118 59.00 -2.39 77.96 60.09 -0.08 74.56 59.54 -1.23 76.26 2 0 -4.09 -999 ? O3 GOL G 203s >LEU^G 119 62.20 -3.01 81.36 63.16 -2.88 83.30 62.68 -2.95 82.33 3 0 5.15 -999 ? O2 GOL G 205 >SER^G 120 64.93 0.05 79.14 64.16 1.32 77.29 64.54 0.68 78.21 2 0 8.82 -999 ? O3 GOL G 203 >GLY.G 121 68.20 -0.14 81.02 67.68 -0.79 80.93 67.94 -0.46 80.98 1 0 10.52 -999 ? O2 GOL G 205 >CYH.G 122 68.86 -2.34 84.00 70.96 -3.74 85.35 69.91 -3.04 84.67 2 0 11.19 -999 ? O2 GOL G 205 >ASN^G 123 66.19 -3.84 87.63 64.47 -3.24 86.55 65.33 -3.54 87.09 2 0 4.62 -999 ? O2 GOL G 205 >VAL^G 124 69.61 -2.85 90.51 71.36 -1.64 90.86 70.48 -2.25 90.68 3 0 11.22 -999 ? O1 GOL G 205 >ASN^G 125 67.71 -6.44 92.87 66.85 -6.76 90.94 67.28 -6.60 91.90 2 0 8.94 -999 ? O2 GOL G 205 >PHE^G 126 68.99 -1.99 96.42 70.93 -0.60 95.00 69.96 -1.30 95.71 3 0 12.65 -999 ? O1 GOL G 205 >THR.G 127 66.19 -5.77 99.96 67.70 -7.00 100.90 66.95 -6.38 100.43 2 0 14.65 -999 ? CL CL G 202 >GLN.G 128 61.36 -3.97 102.30 61.12 -6.03 101.70 61.24 -5.00 102.00 2 0 10.62 -999 ? CL CL G 202 >ASP.G 129 67.58 -3.60 105.20 68.55 -5.20 104.24 68.07 -4.40 104.72 2 0 15.87 -999 ? CL CL G 202 >GLY.G 130 69.03 -1.70 101.14 69.13 -2.40 101.48 69.08 -2.05 101.31 1 0 13.53 -999 ? CL CL G 202 >THR.G 131 71.20 -4.79 100.73 71.73 -6.39 102.07 71.47 -5.59 101.40 2 0 17.87 -999 ? CL CL G 202 >TYR^G 132 74.03 -5.00 95.19 74.79 -5.82 92.65 74.41 -5.41 93.92 3 0 16.19 -999 ? O1 GOL G 205 >LEU^G 133 69.39 -8.61 95.57 68.07 -9.09 97.21 68.73 -8.85 96.39 3 0 13.81 -999 ? O1 GOL G 205 >GLY^G 134 72.16 -7.96 92.10 71.57 -7.41 92.20 71.87 -7.69 92.15 1 0 14.26 -999 ? O2 GOL G 205 >LEU^G 135 72.93 -6.30 87.80 74.01 -4.47 87.68 73.47 -5.39 87.74 3 0 13.82 -999 ? O2 GOL G 205 >SER^G 136 68.94 -7.57 86.19 67.71 -8.94 87.77 68.33 -8.26 86.98 2 0 9.76 -999 ? O2 GOL G 205 >ASP~G 137 70.88 -5.74 82.15 72.47 -7.17 82.01 71.68 -6.46 82.08 2 0 13.99 -999 ? O2 GOL G 205 >ALA~G 138 68.15 -7.84 79.40 67.96 -7.09 78.09 68.05 -7.47 78.74 2 0 12.38 -999 ? O2 GOL G 205 >GLY~G 139 71.30 -9.98 79.26 70.71 -9.98 79.84 71.01 -9.98 79.55 1 0 15.18 -999 ? O2 GOL G 205 >VAL~G 140 70.71 -11.63 82.65 71.21 -11.01 84.70 70.96 -11.32 83.68 3 0 14.03 -999 ? O2 GOL G 205 >ILE~G 141 65.93 -11.17 81.76 65.24 -11.34 82.97 65.59 -11.25 82.36 3 0 10.34 -999 ? O3 GOL G 205 >LYS~G 142 67.80 -13.62 78.47 69.83 -14.95 73.59 68.81 -14.29 76.03 2 0 19.46 -999 ? C3 GOL G 203 >ASN~G 143 71.45 -15.79 80.91 73.03 -14.77 79.88 72.24 -15.28 80.40 2 0 18.75 -999 ? O2 GOL G 205 >TRP~G 144 65.98 -17.91 85.34 62.39 -18.04 83.77 64.19 -17.97 84.55 3 0 13.71 -999 ? O3 GOL G 205 >VAL~G 145 64.96 -17.42 79.57 63.79 -15.95 78.47 64.37 -16.68 79.02 3 0 14.72 -999 ? O3 GOL G 205 >ASP~G 146 68.50 -19.17 76.69 68.27 -17.54 75.36 68.38 -18.35 76.02 2 0 19.29 -999 ? O3 GOL G 205 >ALA~G 148 64.16 -21.98 81.25 63.34 -20.82 81.77 63.75 -21.40 81.51 2 0 14.40 -999 ? C3 GOL G 204 >ILE~G 149 63.58 -22.07 76.38 63.29 -21.41 75.12 63.43 -21.74 75.75 3 0 15.56 -999 ? O2 GOL G 204 >GLU~G 151 66.69 -26.40 82.80 67.59 -25.22 84.34 67.14 -25.81 83.57 2 0 17.60 -999 ? O4 SO4 D 201 >GLN~G 152 60.62 -24.52 82.65 59.60 -22.76 83.26 60.11 -23.64 82.96 2 0 11.68 -999 ? C3 GOL G 204 >ASP.G 153 60.57 -29.50 77.78 60.73 -30.65 76.02 60.65 -30.08 76.90 2 0 17.98 -999 ? O2 GOL G 204 >ASN.G 154 58.97 -23.84 76.89 57.30 -22.62 76.44 58.14 -23.23 76.67 2 0 10.23 -999 ? O2 GOL G 204 >GLY.G 155 58.65 -24.69 72.36 58.42 -24.08 72.81 58.53 -24.39 72.59 1 0 13.89 -999 ? O2 GOL G 204 >LEU.G 156 57.74 -20.02 73.49 59.03 -19.46 75.18 58.39 -19.74 74.33 3 0 10.90 -999 ? O2 GOL G 204 >TYR.G 158 62.71 -14.86 72.86 65.28 -15.43 73.80 63.99 -15.15 73.33 3 0 15.41 -999 ? O1 GOL G 203 >ILE^G 159 62.18 -10.83 68.40 61.96 -11.26 67.08 62.07 -11.05 67.74 3 0 12.32 -999 ? O1 GOL G 203 >ALA^G 160 66.49 -11.27 69.96 67.24 -12.48 70.52 66.87 -11.88 70.24 2 0 16.14 -999 ? O1 GOL G 203 >ALA.G 161 68.89 -8.62 68.72 68.76 -7.16 69.12 68.82 -7.89 68.92 2 0 15.33 -999 ? O3 GOL G 203 >ALA.G 162 72.40 -10.01 68.14 72.84 -10.83 66.90 72.62 -10.42 67.52 2 0 20.99 -999 ? O1 GOL G 203 >VAL.G 163 75.64 -8.35 69.20 77.67 -9.02 69.80 76.66 -8.69 69.50 3 0 18.79 -999 ? CL CL E 202 >PRO.G 164 76.07 -4.05 68.55 76.84 -5.94 67.67 76.46 -5.00 68.11 3 0 16.92 -999 ? CL CL E 202 >THR^G 165 80.42 -6.56 65.33 79.65 -8.51 64.79 80.03 -7.53 65.06 2 0 15.02 -999 ? CL CL E 202 >TYR^G 166 84.86 -4.91 63.28 86.53 -3.79 65.19 85.69 -4.35 64.24 3 0 7.74 -999 ? CL CL E 202 >ALA.G 167 80.55 -4.85 59.24 80.34 -3.53 58.53 80.44 -4.19 58.89 2 0 12.37 -999 ? CL CL E 202 >ALA.G 168 80.74 -7.65 56.63 79.56 -8.52 56.17 80.15 -8.09 56.40 2 0 16.13 -999 ? CL CL E 202 >GLU.H 11 57.27 11.89 93.87 58.92 11.56 92.58 58.10 11.72 93.23 2 0 10.45 -999 ? CL CL G 202 >LEU.H 13 52.31 6.66 89.72 53.52 5.09 90.55 52.92 5.87 90.13 3 0 8.08 -999 ? CL CL G 202 >LEU^H 14 53.51 9.60 84.99 54.49 11.58 85.16 54.00 10.59 85.08 3 0 11.26 -999 ? CL CL H 203 >THR^H 15 49.43 6.74 85.38 48.17 5.81 86.92 48.80 6.28 86.15 2 0 6.70 -999 ? CL CL H 203 >VAL^H 16 46.55 6.75 82.87 46.69 7.71 80.92 46.62 7.23 81.90 3 0 5.04 -999 ? CL CL H 203 >ASP^H 17 42.55 4.52 84.33 41.20 2.89 84.42 41.87 3.71 84.38 2 0 6.47 -999 ? CL CL H 203 >THR.H 18 42.03 3.85 79.54 43.54 2.71 78.38 42.79 3.28 78.96 2 0 8.99 -999 ? CL CL H 203 >THR.H 19 38.71 2.50 80.93 39.17 0.76 82.08 38.94 1.63 81.50 2 0 8.08 -999 ? O1 SO4 G 201 >ALA.H 20 38.06 5.77 82.88 39.12 6.32 83.83 38.59 6.04 83.35 2 0 4.75 -999 ? CL CL H 203 >HIS.H 21 38.62 9.68 80.95 39.03 10.61 82.78 38.82 10.14 81.86 3 0 -3.95 -999 ? O4 SO4 H 201s >PRO.H 22 34.59 9.01 76.44 36.12 7.43 76.96 35.36 8.22 76.70 3 0 -4.52 -999 ? O1 SO4 H 201s >PHE.H 23 39.54 4.47 73.15 41.15 2.43 74.20 40.34 3.45 73.68 3 0 11.63 -999 ? O2 SO4 H 201 >LEU.H 24 40.32 10.58 70.98 41.05 12.03 72.44 40.68 11.31 71.71 3 0 9.76 -999 ? O4 SO4 H 201 >LYS.H 25 36.86 9.04 68.12 34.46 5.93 71.81 35.66 7.48 69.96 2 0 9.32 -999 ? O1 SO4 H 201 >ALA~H 26 37.89 8.98 64.44 36.72 9.68 63.75 37.31 9.33 64.10 2 0 15.55 -999 ? O1 SO4 H 201 >LEU~H 27 42.72 8.69 64.62 44.77 9.24 65.08 43.74 8.96 64.85 3 0 17.32 -999 ? O1 SO4 H 201 >GLY~H 28 42.30 12.09 61.49 41.62 11.71 61.73 41.96 11.90 61.61 1 0 19.26 -999 ? O1 SO4 H 201 >GLY~H 29 38.59 11.96 60.63 39.05 11.33 60.68 38.82 11.64 60.65 1 0 18.83 -999 ? O1 SO4 H 201 >HIS~H 30 41.02 8.11 58.56 42.46 8.95 57.29 41.74 8.53 57.93 3 0 17.13 -999 ? O4 SO4 H 202 >GLU.H 31 33.39 7.53 60.45 33.04 8.17 62.43 33.21 7.85 61.44 2 0 16.04 -999 ? O1 SO4 C 201 >GLY.H 32 36.31 3.34 63.04 36.78 3.97 63.19 36.54 3.65 63.12 1 0 14.42 -999 ? O4 SO4 H 202 >THR^H 33 39.80 4.28 64.22 41.64 4.31 63.13 40.72 4.29 63.67 2 0 15.28 -999 ? O4 SO4 H 202 >ASP^H 34 38.35 4.95 68.65 36.56 5.10 67.58 37.45 5.02 68.11 2 0 12.31 -999 ? O1 SO4 C 201 >ILE^H 35 43.76 6.66 69.30 44.35 7.43 68.19 44.06 7.05 68.75 3 0 14.26 -999 ? C1 GOL G 203 >PHE^H 36 42.71 6.34 76.11 42.12 7.59 78.51 42.42 6.97 77.31 3 0 7.63 -999 ? CL CL H 203 >PRO^H 37 45.72 10.33 74.30 46.21 8.19 73.97 45.97 9.26 74.13 3 0 10.94 -999 ? CL CL H 203 >LEU^H 38 49.65 5.61 76.76 48.13 4.06 76.84 48.89 4.84 76.80 3 0 7.51 -999 ? O2 GOL G 203 >PHE^H 39 55.19 8.32 76.85 57.68 9.48 77.27 56.43 8.90 77.06 3 0 9.73 -999 ? O3 GOL G 203 >MET?H 40 53.84 11.12 73.53 50.24 11.74 71.67 52.04 11.43 72.60 2 0 13.77 -999 ? O3 GOL G 203 >ASP^H 41 58.40 11.45 73.41 60.29 12.35 73.69 59.35 11.90 73.55 2 0 13.52 -999 ? O3 GOL G 203 >PRO.H 42 55.85 15.75 70.64 57.40 14.17 70.29 56.62 14.96 70.46 3 0 15.92 -999 ? O3 GOL G 203 >TYR.H 43 60.38 17.23 71.66 58.24 18.98 71.79 59.31 18.10 71.72 3 0 19.03 -999 ? O3 GOL G 203 >ASN.H 44 62.68 10.85 71.81 64.02 11.58 73.27 63.35 11.22 72.54 2 0 14.49 -999 ? O3 GOL G 203 >GLY.H 45 59.94 10.74 68.07 60.06 10.37 68.82 60.00 10.55 68.44 1 0 13.44 -999 ? O3 GOL G 203 >LEU^H 46 58.94 7.73 71.25 59.19 5.80 72.24 59.07 6.77 71.74 3 0 8.27 -999 ? O3 GOL G 203 >MET?H 47 54.50 7.43 71.03 52.04 8.43 67.65 53.27 7.93 69.34 2 0 11.84 -999 ? O3 GOL G 203 >VAL^H 48 52.77 4.73 73.04 53.73 3.58 74.60 53.25 4.15 73.82 3 0 5.41 -999 ? O3 GOL G 203 >MET?H 49 49.08 4.50 72.26 49.49 7.88 71.17 49.29 6.19 71.71 2 0 10.89 -999 ? O2 GOL G 203 >ARG^H 50 45.16 0.07 74.94 42.59 -1.21 73.86 43.87 -0.57 74.40 2 0 11.16 -999 ? C1 GOL G 203 >ALA^H 51 43.79 1.79 69.59 44.53 1.88 68.26 44.16 1.84 68.92 2 0 11.48 -999 ? C1 GOL G 203 >SER^H 52 40.32 0.38 68.87 38.17 -0.05 69.96 39.25 0.16 69.42 2 0 10.64 -999 ? O1 SO4 C 201 >PHE^H 53 41.78 -0.48 64.54 44.27 0.70 64.81 43.02 0.11 64.68 3 0 13.65 -999 ? O4 SO4 H 202 >ALA.H 54 35.89 -1.41 64.02 34.84 -0.39 63.56 35.37 -0.90 63.79 2 0 12.36 -999 ? O3 SO4 H 202 >PRO.H 55 33.57 -4.88 62.95 35.29 -3.74 62.05 34.43 -4.31 62.50 3 0 9.18 -999 ? O3 SO4 H 202 >GLY.H 56 35.93 -3.73 57.72 36.32 -3.32 58.24 36.13 -3.52 57.98 1 0 6.10 -999 ? O4 SO4 H 202 >LEU^H 57 38.96 -0.30 59.06 37.58 0.88 60.25 38.27 0.29 59.65 3 0 9.77 -999 ? O4 SO4 H 202 >THR^H 58 41.48 -0.48 55.39 41.58 -1.41 53.45 41.53 -0.94 54.42 2 0 7.21 -999 ? O4 SO4 H 202 >LEU.H 59 44.54 2.32 57.83 43.52 2.80 59.72 44.03 2.56 58.77 3 0 12.50 -999 ? O4 SO4 H 202 >PRO.H 60 45.36 6.08 55.14 45.77 3.91 54.67 45.56 4.99 54.90 3 0 14.62 -999 ? O4 SO4 H 202 >LEU^H 61 50.27 3.12 51.63 49.87 1.78 50.01 50.07 2.45 50.82 3 0 15.75 -999 ? O4 SO4 H 202 >HIS^H 62 50.42 4.70 57.54 48.60 5.70 57.92 49.51 5.20 57.73 3 0 17.26 -999 ? O4 SO4 H 202 >PHE^H 63 58.20 4.41 54.22 60.92 3.86 54.34 59.56 4.13 54.28 3 0 20.91 -999 ? O1 GOL G 203 >HIS^H 64 56.72 1.63 59.89 57.39 -0.34 60.03 57.05 0.64 59.96 3 0 14.01 -999 ? O1 GOL G 203 >THR.H 65 60.63 5.24 59.41 60.41 7.42 59.52 60.52 6.33 59.47 2 0 17.39 -999 ? O3 GOL G 203 >GLY.H 66 61.17 3.68 62.90 60.53 3.37 62.50 60.85 3.52 62.70 1 0 13.25 -999 ? O3 GOL G 203 >THR.H 67 60.37 0.52 64.87 61.92 0.28 66.36 61.15 0.40 65.61 2 0 9.99 -999 ? O3 GOL G 203 >VAL^H 68 56.92 -0.64 65.77 55.22 -0.23 64.44 56.07 -0.44 65.10 3 0 8.68 -999 ? O1 GOL G 203 >HIS^H 69 58.47 -2.83 70.00 60.52 -3.23 69.92 59.49 -3.03 69.96 3 0 -6.06 -999 ? O1 GOL G 203s >MET?H 70 52.71 -4.11 68.46 49.79 -2.99 66.83 51.25 -3.55 67.65 2 0 7.82 -999 ? O1 GOL G 203 >TYR^H 71 50.33 -7.22 73.18 49.36 -9.37 74.70 49.84 -8.29 73.94 3 0 6.90 -999 ? O1 GOL G 203 >THR^H 72 47.05 -7.23 69.89 46.46 -7.84 67.92 46.76 -7.53 68.90 2 0 10.59 -999 ? O1 GOL G 203 >ILE^H 73 44.29 -6.15 73.57 44.40 -5.20 74.57 44.34 -5.67 74.07 3 0 10.02 -999 ? C1 GOL G 203 >SER^H 74 41.49 -8.48 71.08 40.64 -7.72 73.23 41.07 -8.10 72.16 2 0 10.89 -999 ? O1 SO4 G 201 >GLY.H 75 39.92 -9.14 67.73 40.62 -9.46 67.91 40.27 -9.30 67.82 1 0 12.74 -999 ? O2 SO4 H 202 >CYH^H 76 41.69 -9.55 64.44 41.63 -11.35 62.37 41.66 -10.45 63.40 2 0 7.82 -999 ? O2 SO4 H 202 >TRP^H 77 45.30 -6.39 64.66 48.71 -5.72 62.86 47.00 -6.06 63.76 3 0 12.30 -999 ? O1 GOL G 203 >TYR^H 78 44.91 -8.88 57.24 43.04 -8.30 55.23 43.98 -8.59 56.24 3 0 -5.40 -999 ? O2 SO4 H 202s >TYR^H 79 50.58 -5.22 58.34 51.26 -3.60 60.52 50.92 -4.41 59.43 3 0 13.49 -999 ? O4 SO4 H 202 >THR.H 80 47.69 -6.31 53.18 46.85 -4.76 51.88 47.27 -5.53 52.53 2 0 9.00 -999 ? O4 SO4 H 202 >GLU.H 81 52.30 -5.37 51.95 51.40 -4.08 53.44 51.85 -4.72 52.70 2 0 13.17 -999 ? O4 SO4 H 202 >TYR.H 82 53.24 -9.85 55.62 55.76 -8.97 54.86 54.50 -9.41 55.24 3 0 15.54 -999 ? O2 SO4 H 202 >PRO.H 83 47.73 -12.25 52.35 48.06 -11.69 54.50 47.89 -11.97 53.43 3 0 9.21 -999 ? O2 SO4 H 202 >GLY.H 84 48.48 -15.35 55.96 48.61 -14.67 56.36 48.54 -15.01 56.16 1 0 10.78 -999 ? O2 SO4 H 202 >GLN.H 85 52.16 -14.17 58.52 54.15 -13.38 58.79 53.16 -13.78 58.66 2 0 15.91 -999 ? O2 SO4 H 202 >GLN^H 87 48.96 -9.36 63.66 50.47 -10.80 63.99 49.72 -10.08 63.83 2 0 12.59 -999 ? O1 GOL G 203 >THR^H 88 44.81 -11.90 67.25 44.29 -13.78 66.31 44.55 -12.84 66.78 2 0 12.90 -999 ? O2 SO4 H 202 >ALA.H 89 44.57 -11.68 71.05 43.37 -12.10 71.88 43.97 -11.89 71.47 2 0 9.11 -999 ? O1 GOL G 204 >GLY.H 90 48.00 -12.25 72.69 47.95 -11.99 71.94 47.97 -12.12 72.32 1 0 7.49 -999 ? O1 GOL G 204 >CYH^H 91 50.05 -11.69 69.50 48.69 -13.31 67.82 49.37 -12.50 68.66 2 0 12.00 -999 ? O1 GOL G 204 >TYR^H 92 55.43 -8.99 70.34 57.63 -7.34 69.99 56.53 -8.16 70.16 3 0 6.26 -999 ? O1 GOL G 203 >LEU^H 93 53.59 -7.74 65.28 53.85 -7.60 63.16 53.72 -7.67 64.22 3 0 10.07 -999 ? O1 GOL G 203 >TYR^H 94 60.57 -6.21 66.01 62.82 -4.69 65.41 61.70 -5.45 65.71 3 0 10.73 -999 ? O1 GOL G 203 >GLU^H 95 56.42 -4.05 61.03 54.51 -3.13 60.71 55.46 -3.59 60.87 2 0 12.47 -999 ? O1 GOL G 203 >PRO.H 96 62.25 -4.55 60.55 61.24 -3.27 62.06 61.75 -3.91 61.30 3 0 14.01 -999 ? O1 GOL G 203 >GLY.H 97 61.91 0.66 60.50 62.23 -0.03 60.16 62.07 0.31 60.33 1 0 15.13 -999 ? O3 GOL G 203 >GLY.H 98 61.99 1.31 56.74 61.40 0.90 56.97 61.69 1.11 56.85 1 0 18.66 -999 ? O1 GOL G 203 >SER^H 99 59.12 -0.73 55.31 58.06 -2.24 56.89 58.59 -1.49 56.10 2 0 16.73 -999 ? O1 GOL G 203 >ILE^H 100 55.58 0.55 52.63 55.07 0.63 51.31 55.32 0.59 51.97 3 0 18.73 -999 ? O4 SO4 H 202 >HIS^H 101 52.61 -1.05 58.23 52.65 0.32 59.83 52.63 -0.36 59.03 3 0 14.52 -999 ? O1 GOL G 203 >GLN.H 102 46.83 -0.87 53.74 46.05 -0.59 51.80 46.44 -0.73 52.77 2 0 10.67 -999 ? O4 SO4 H 202 >PHE^H 103 45.77 -1.68 60.60 44.43 -2.60 62.86 45.10 -2.14 61.73 3 0 11.19 -999 ? O4 SO4 H 202 >ASN^H 104 43.11 -4.87 56.51 44.16 -4.12 54.82 43.64 -4.50 55.67 2 0 6.56 -999 ? O4 SO4 H 202 >THR^H 105 40.40 -5.30 59.90 39.86 -3.77 61.24 40.13 -4.54 60.57 2 0 8.01 -999 ? O4 SO4 H 202 >PRO.H 106 39.88 -9.56 59.02 38.84 -7.66 58.57 39.36 -8.61 58.80 3 0 -4.11 -999 ? O2 SO4 H 202s >ARG.H 107 34.22 -6.06 53.61 34.81 -7.59 51.02 34.52 -6.82 52.32 2 0 -4.28 -999 ? O1 SO4 H 202s >ASP.H 108 33.69 -11.76 58.47 35.66 -12.45 58.22 34.67 -12.10 58.35 2 0 4.67 -999 ? O3 SO4 H 202 >ASN.H 109 36.06 -8.08 62.73 38.16 -8.57 62.55 37.11 -8.33 62.64 2 0 7.58 -999 ? O3 SO4 H 202 >GLU.H 110 31.11 -11.42 64.36 29.78 -12.93 65.06 30.44 -12.18 64.71 2 0 12.77 -999 ? O3 SO4 H 202 >GLY.H 111 33.54 -6.82 67.54 34.02 -6.85 66.89 33.78 -6.83 67.21 1 0 10.13 -999 ? O3 SO4 C 201 >GLN.H 112 35.07 -2.52 69.34 34.93 -1.14 67.72 35.00 -1.83 68.53 2 0 9.41 -999 ? O1 SO4 C 201 >THR^H 113 40.03 -5.12 67.45 40.92 -6.00 65.68 40.47 -5.56 66.57 2 0 11.53 -999 ? O4 SO4 H 202 >GLU^H 114 40.17 -3.74 71.93 39.62 -1.71 71.67 39.90 -2.73 71.80 2 0 11.34 -999 ? O1 SO4 C 201 >VAL^H 115 45.87 -3.06 70.11 46.02 -2.48 67.97 45.94 -2.77 69.04 3 0 9.19 -999 ? C1 GOL G 203 >ILE^H 116 48.78 -1.68 73.66 49.54 -1.78 74.86 49.16 -1.73 74.26 3 0 4.58 -999 ? C1 GOL G 203 >PHE^H 117 50.70 1.04 68.45 49.36 3.35 67.60 50.03 2.19 68.02 3 0 8.16 -999 ? C1 GOL G 203 >MET?H 118 54.85 1.80 70.64 58.48 2.10 72.69 56.67 1.95 71.67 2 0 -3.93 -999 ? O3 GOL G 203s >LEU^H 119 54.63 4.08 66.50 54.68 5.08 64.52 54.66 4.58 65.51 3 0 10.30 -999 ? O3 GOL G 203 >SER^H 120 59.11 5.31 66.96 60.46 4.18 68.58 59.79 4.74 67.77 2 0 8.65 -999 ? O3 GOL G 203 >GLY.H 121 59.72 7.63 64.04 58.99 7.62 64.47 59.35 7.62 64.26 1 0 13.64 -999 ? O3 GOL G 203 >CYH.H 122 57.03 8.85 61.75 57.84 10.29 59.64 57.43 9.57 60.69 2 0 18.34 -999 ? O3 GOL G 203 >ASN^H 123 53.17 7.15 59.44 53.01 5.33 60.54 53.09 6.24 59.99 2 0 15.27 -999 ? O1 GOL G 203 >VAL^H 124 55.24 8.94 55.63 57.08 9.58 54.72 56.16 9.26 55.17 3 0 21.53 -999 ? O3 GOL G 203 >ASN^H 125 50.75 9.39 54.14 50.48 9.40 56.26 50.62 9.39 55.20 2 0 20.99 -999 ? O4 SO4 H 202 >PHE^H 126 54.22 7.16 49.90 56.75 8.14 50.50 55.49 7.65 50.20 3 0 23.23 -999 ? O4 SO4 H 202 >THR.H 127 49.20 6.59 47.35 49.09 8.34 46.08 49.15 7.47 46.71 2 0 21.04 -999 ? O4 SO4 H 202 >ASP.H 129 50.71 5.69 41.44 50.24 7.74 41.77 50.47 6.72 41.61 2 0 23.22 -999 ? O4 SO4 H 202 >GLY.H 130 53.76 6.30 45.24 53.21 6.75 44.96 53.48 6.53 45.10 1 0 22.63 -999 ? O4 SO4 H 202 >THR.H 131 52.67 9.98 45.28 51.51 11.25 43.99 52.09 10.62 44.63 2 0 25.32 -999 ? O4 SO4 H 202 >TYR^H 132 55.03 13.24 50.08 55.30 14.43 52.58 55.16 13.84 51.33 3 0 27.14 -999 ? O3 GOL G 203 >LEU^H 133 49.45 11.54 51.00 47.99 10.50 49.72 48.72 11.02 50.36 3 0 21.82 -999 ? O4 SO4 H 202 >GLY^H 134 51.87 13.84 53.87 52.14 13.07 53.78 52.01 13.46 53.83 1 0 25.35 -999 ? O3 GOL G 203 >LEU^H 135 54.92 13.89 57.13 56.76 14.02 58.22 55.84 13.95 57.68 3 0 22.07 -999 ? O3 GOL G 203 >SER^H 136 52.56 11.94 60.62 50.27 11.44 59.94 51.41 11.69 60.28 2 0 19.57 -999 ? O3 GOL G 203 >ASP~H 137 56.17 12.87 63.55 55.84 14.93 63.86 56.01 13.90 63.70 2 0 18.65 -999 ? O3 GOL G 203 >ALA~H 138 54.22 12.15 67.33 55.20 11.74 68.42 54.71 11.94 67.87 2 0 13.60 -999 ? O3 GOL G 203 >GLY~H 139 53.87 15.96 67.03 53.43 15.39 66.63 53.65 15.68 66.83 1 0 18.11 -999 ? O3 GOL G 203 >VAL~H 140 51.15 15.80 64.37 51.08 15.60 62.18 51.11 15.70 63.27 3 0 20.21 -999 ? O3 GOL G 203 >ILE~H 141 49.67 11.64 66.54 48.74 10.83 65.76 49.21 11.23 66.15 3 0 15.84 -999 ? O3 GOL G 203 >LYS~H 142 49.59 15.02 69.51 50.89 18.16 73.65 50.24 16.59 71.58 2 0 16.31 -999 ? CL CL H 203 >ASN~H 143 48.48 18.86 66.69 50.30 19.97 66.92 49.39 19.41 66.80 2 0 20.94 -999 ? O4 SO4 H 201 >TRP~H 144 43.01 14.69 64.40 41.34 12.22 66.93 42.18 13.46 65.67 3 0 15.60 -999 ? O1 SO4 H 201 >VAL~H 145 44.75 14.48 70.25 45.82 12.98 71.44 45.28 13.73 70.84 3 0 13.25 -999 ? O4 SO4 H 201 >ASP~H 146 45.98 18.82 72.09 47.57 17.97 73.21 46.78 18.39 72.65 2 0 14.63 -999 ? O4 SO4 H 201 >ARG~H 147 42.60 20.16 66.01 44.89 19.01 64.20 43.74 19.59 65.10 2 0 19.48 -999 ? O4 SO4 H 201 >ALA~H 148 40.03 16.17 69.82 40.50 14.82 69.37 40.27 15.50 69.60 2 0 11.85 -999 ? O1 SO4 H 201 >ILE~H 149 41.34 16.45 74.56 42.19 15.98 75.61 41.76 16.22 75.08 3 0 8.61 -999 ? O4 SO4 H 201 >GLU~H 151 36.91 20.31 68.43 37.86 20.09 66.53 37.39 20.20 67.48 2 0 15.29 -999 ? O1 SO4 H 201 >GLN~H 152 35.70 14.37 70.24 36.52 12.48 69.69 36.11 13.43 69.97 2 0 9.55 -999 ? O1 SO4 H 201 >ASP.H 153 33.29 17.67 75.86 32.90 18.43 77.80 33.09 18.05 76.83 2 0 6.61 -999 ? O3 SO4 H 201 >ASN.H 154 37.58 13.45 75.78 38.01 11.51 76.50 37.79 12.48 76.14 2 0 4.31 -999 ? O4 SO4 H 201 >GLY.H 155 38.34 14.59 80.29 38.53 13.96 79.83 38.43 14.27 80.06 1 0 -3.20 -999 ? O4 SO4 H 201s >LEU.H 156 41.26 11.09 78.61 41.92 11.55 76.51 41.59 11.32 77.56 3 0 6.26 -999 ? O4 SO4 H 201 >ARG.H 157 45.51 13.76 84.17 45.45 11.73 86.57 45.48 12.75 85.37 2 0 4.16 -999 ? CL CL H 203 >TYR.H 158 48.13 12.45 76.60 48.60 14.72 75.06 48.36 13.58 75.83 3 0 11.28 -999 ? CL CL H 203 >ILE^H 159 52.58 10.48 80.09 52.48 10.81 81.47 52.53 10.65 80.78 3 0 10.53 -999 ? CL CL H 203 >ALA^H 160 53.80 14.11 77.41 53.08 15.38 77.03 53.44 14.74 77.22 2 0 14.18 -999 ? CL CL H 203 >ALA.H 161 57.51 14.65 77.13 58.42 13.75 76.32 57.97 14.20 76.72 2 0 14.53 -999 ? O3 GOL G 203 >ALA.H 162 58.52 18.33 77.17 58.78 19.16 78.42 58.65 18.74 77.79 2 0 19.81 -999 ? CL CL H 203 >VAL.H 163 60.97 19.73 74.67 61.26 21.60 73.51 61.12 20.66 74.09 3 0 21.73 -999 ? O3 GOL G 203 >PRO.H 164 64.92 17.94 74.86 63.88 19.73 75.74 64.40 18.83 75.30 3 0 21.05 -999 ? O3 GOL G 203 >THR^H 165 65.83 23.36 77.12 64.08 24.44 77.72 64.95 23.90 77.42 2 0 26.37 -999 ? O3 GOL G 203 >TYR^H 166 69.81 26.73 77.04 70.79 27.17 74.47 70.30 26.95 75.76 3 0 23.92 -999 ? O3 SO4 E 201 >ALA.H 167 69.19 23.74 82.23 70.36 22.94 82.76 69.77 23.34 82.49 2 0 27.95 -999 ? O1 GOL G 205 >ALA.H 168 67.75 25.93 84.93 66.54 25.57 85.78 67.14 25.75 85.36 2 0 27.44 -999 ? CL CL G 202