HEADER UNKNOWN FUNCTION 20-SEP-10 3OWR COMPND UNCHARACTERIZED HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES FRAGILIS; SOURCE 3 ORGANISM_TAXID: 272559; SOURCE 4 STRAIN: NCTC 9343; SOURCE 5 GENE: BF4250; 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 142 8 HET MSE B 142 8 HET MSE C 142 8 HET MSE D 142 8 HET PEG A 166 7 HET PO4 B 160 5 HET PO4 B 162 5 HET PG4 B 164 13 HET PO4 C 161 5 HET PEG C 165 7 HET PO4 D 163 5 SITE 1 AC1 4 THR A 85 ILE A 86 LYS A 159 HOH A 295 SITE 1 AC2 8 GLU A 64 LYS A 65 GLU A 66 LYS B 65 SITE 1 AC3 8 GLU B 36 SER B 102 SER B 113 THR B 114 SITE 1 AC4 9 HOH A 266 SER B 50 ASP B 52 GLY B 91 SITE 1 AC5 7 GLU C 64 LYS C 65 GLU C 66 HOH C 315 SITE 1 AC6 3 ILE C 86 LYS C 159 HOH C 430 SITE 1 AC7 8 GLU D 36 SER D 102 SER D 113 THR D 114 >ALA.A 33 65.25 23.98 31.48 66.21 23.35 30.46 65.73 23.67 30.97 2 0 37.60 -999 ? O4 PEG A 166 >GLU.A 35 64.46 22.50 37.23 65.97 21.57 36.03 65.21 22.04 36.63 2 0 41.04 -999 ? O4 PEG A 166 >GLU.A 36 62.50 26.97 32.74 63.31 27.67 30.91 62.91 27.32 31.82 2 0 33.11 -999 ? O4 PEG A 166 >ALA.A 37 56.91 26.67 34.88 56.58 26.24 36.33 56.74 26.46 35.61 2 0 33.30 -999 ? O4 PEG A 166 >GLU.A 38 59.02 30.67 33.40 58.86 31.90 35.11 58.94 31.28 34.26 2 0 30.17 -999 ? O4 PEG A 166 >ILE^A 39 52.50 32.53 31.98 51.02 32.76 32.12 51.76 32.64 32.05 3 0 24.39 -999 ? O4 PEG A 166 >THR^A 40 55.10 33.07 28.13 55.87 31.24 27.28 55.48 32.15 27.70 2 0 24.67 -999 ? O4 PEG A 166 >LYS^A 41 51.97 34.51 26.47 51.89 32.65 20.82 51.93 33.58 23.65 2 0 19.19 -999 ? O4 PEG A 166 >VAL^A 42 48.44 35.51 27.38 47.86 36.07 29.44 48.15 35.79 28.41 3 0 18.64 -999 ? O4 PEG A 166 >GLY^A 43 46.14 35.69 24.36 45.74 35.42 25.04 45.94 35.55 24.70 1 0 15.71 -999 ? C4 PEG A 166 >ALA^A 44 42.44 35.90 23.50 41.77 37.10 24.24 42.10 36.50 23.87 2 0 13.62 -999 ? C4 PEG A 166 >TYR^A 45 40.75 32.53 20.43 40.58 30.01 21.70 40.67 31.27 21.07 3 0 17.57 -999 ? C4 PEG A 166 >HIS^A 46 34.37 36.06 19.42 32.28 35.98 19.45 33.33 36.02 19.43 3 0 14.69 -999 ? C4 PEG A 166 >ARG^A 47 37.51 28.86 18.13 37.63 26.53 16.06 37.57 27.70 17.09 2 0 21.93 -999 ? C4 PEG A 166 >PHE^A 48 31.98 34.43 15.24 33.20 35.87 13.16 32.59 35.15 14.20 3 0 15.66 -999 ? C4 PEG A 166 >TYR^A 49 28.19 28.71 14.43 28.43 26.26 15.74 28.31 27.48 15.09 3 0 24.31 -999 ? C4 PEG A 166 >SER^A 50 30.04 32.62 10.34 30.80 31.16 8.56 30.42 31.89 9.45 2 0 21.34 -999 ? C4 PEG A 166 >GLY^A 51 26.64 31.65 8.90 27.34 31.30 8.66 26.99 31.47 8.78 1 0 23.14 -999 ? C4 PEG A 166 >ASP^A 52 29.72 29.92 5.52 30.08 31.90 4.98 29.90 30.91 5.25 2 0 22.68 -999 ? C4 PEG A 166 >ASP.A 54 31.83 22.78 5.03 33.62 22.23 4.08 32.72 22.51 4.56 2 0 29.67 -999 ? C4 PEG A 166 >ALA.A 55 31.01 23.40 0.52 31.98 24.06 -0.48 31.49 23.73 0.02 2 0 30.80 -999 ? C4 PEG A 166 >ILE.A 56 33.17 19.17 0.89 34.33 18.52 0.32 33.75 18.85 0.61 3 0 34.11 -999 ? C4 PEG A 166 >THR.A 57 30.33 18.50 4.10 32.03 18.63 5.41 31.18 18.56 4.76 2 0 32.80 -999 ? C4 PEG A 166 >GLY.A 58 27.66 21.12 4.97 28.31 20.99 5.42 27.99 21.06 5.20 1 0 32.26 -999 ? C4 PEG A 166 >GLU.A 59 31.04 21.44 10.28 29.79 21.04 11.92 30.42 21.24 11.10 2 0 29.72 -999 ? C4 PEG A 166 >ASN^A 60 27.75 25.19 11.35 25.78 24.39 11.15 26.77 24.79 11.25 2 0 28.72 -999 ? C4 PEG A 166 >ILE^A 61 32.09 27.78 8.32 32.67 27.99 7.15 32.38 27.89 7.73 3 0 23.70 -999 ? C4 PEG A 166 >VAL^A 62 33.40 28.59 12.65 33.47 27.71 14.65 33.43 28.15 13.65 3 0 21.60 -999 ? C4 PEG A 166 >ALA^A 63 35.25 31.83 12.06 34.60 33.12 11.50 34.92 32.48 11.78 2 0 17.09 -999 ? C4 PEG A 166 >GLU^A 64 39.95 31.72 16.00 41.07 30.01 16.60 40.51 30.86 16.30 2 0 -18.20 -999 ? C4 PEG A 166s >LYS^A 65 39.11 36.18 15.34 39.52 39.99 11.97 39.31 38.08 13.66 2 0 -9.45 -999 ? C4 PEG A 166s >GLU^A 66 44.83 36.45 17.91 44.99 34.74 19.18 44.91 35.59 18.55 2 0 -14.34 -999 ? C4 PEG A 166s >LEU.A 67 41.60 39.83 20.99 39.40 39.76 21.27 40.50 39.79 21.13 3 0 9.66 -999 ? C4 PEG A 166 >ASP^A 68 45.08 43.60 18.92 44.60 43.69 16.84 44.84 43.65 17.88 2 0 5.48 -999 ? O4 PEG A 166 >ARG^A 69 48.81 38.42 22.87 49.66 36.81 20.35 49.24 37.62 21.61 2 0 14.53 -999 ? O4 PEG A 166 >THR^A 70 50.00 43.41 24.78 49.67 45.53 24.91 49.83 44.47 24.85 2 0 11.79 -999 ? O4 PEG A 166 >ASN^A 71 51.89 39.99 27.52 50.47 38.67 26.58 51.18 39.33 27.05 2 0 16.52 -999 ? O4 PEG A 166 >ASN^A 72 52.87 43.60 31.63 54.22 44.05 33.23 53.54 43.83 32.43 2 0 20.50 -999 ? C1 PEG A 166 >ILE^A 73 54.85 37.84 31.31 54.55 36.66 30.66 54.70 37.25 30.99 3 0 22.38 -999 ? O4 PEG A 166 >ASP^A 74 55.57 40.84 36.42 56.81 41.55 37.95 56.19 41.20 37.19 2 0 26.25 -999 ? C1 PEG A 166 >SER~A 75 57.64 36.32 36.66 58.95 34.28 36.48 58.29 35.30 36.57 2 0 29.88 -999 ? O4 PEG A 166 >GLU~A 76 60.27 39.83 39.98 61.99 41.06 39.91 61.13 40.45 39.95 2 0 31.14 -999 ? C1 PEG A 166 >HIS~A 77 56.65 41.10 41.47 58.17 42.47 41.93 57.41 41.78 41.70 3 0 29.23 -999 ? C1 PEG A 166 >GLY.A 78 53.92 35.74 39.83 53.80 36.52 39.63 53.86 36.13 39.73 1 0 28.68 -999 ? C1 PEG A 166 >VAL^A 79 51.66 37.97 37.71 50.74 39.74 38.66 51.20 38.86 38.18 3 0 24.62 -999 ? C1 PEG A 166 >ALA^A 80 50.86 37.88 33.96 50.81 36.56 33.28 50.83 37.22 33.62 2 0 22.40 -999 ? O2 PEG A 166 >THR^A 81 48.71 40.69 32.63 49.30 42.39 33.83 49.00 41.54 33.23 2 0 18.77 -999 ? C1 PEG A 166 >ALA^A 82 47.24 41.44 29.22 46.82 40.20 28.47 47.03 40.82 28.85 2 0 15.25 -999 ? O2 PEG A 166 >VAL^A 83 45.35 44.24 27.48 45.49 46.41 27.80 45.42 45.32 27.64 3 0 11.00 -999 ? C1 PEG A 166 >PHE^A 84 43.06 40.60 25.33 44.27 38.41 26.50 43.66 39.51 25.91 3 0 13.05 -999 ? O2 PEG A 166 >THR^A 85 41.95 45.13 21.80 42.81 47.03 21.27 42.38 46.08 21.54 2 0 -4.59 -999 ? O2 PEG A 166s >ILE.A 86 37.55 44.04 20.06 36.29 43.55 20.47 36.92 43.80 20.26 3 0 -7.07 -999 ? O2 PEG A 166s >PRO.A 87 40.92 42.16 16.30 39.79 44.05 16.74 40.36 43.10 16.52 3 0 5.14 -999 ? C4 PEG A 166 >ALA.A 88 37.67 46.35 13.76 38.18 47.35 12.69 37.93 46.85 13.23 2 0 4.71 -999 ? C4 PEG A 166 >ALA.A 89 34.58 44.71 12.27 33.14 45.29 12.28 33.86 45.00 12.28 2 0 9.30 -999 ? C4 PEG A 166 >GLY.A 90 35.28 43.02 8.94 34.95 42.47 9.45 35.11 42.75 9.20 1 0 10.71 -999 ? C4 PEG A 166 >GLY.A 91 34.48 39.96 6.84 34.04 40.37 7.45 34.26 40.16 7.14 1 0 14.19 -999 ? C4 PEG A 166 >LYS.A 92 32.27 37.57 8.83 29.37 35.44 4.93 30.82 36.51 6.88 2 0 20.71 -999 ? C4 PEG A 166 >PHE.A 93 34.81 40.04 13.95 35.12 40.85 16.61 34.97 40.44 15.28 3 0 9.86 -999 ? C4 PEG A 166 >THR~A 94 30.41 41.88 11.60 28.73 40.70 11.08 29.57 41.29 11.34 2 0 15.30 -999 ? C4 PEG A 166 >ALA~A 96 26.78 42.66 15.32 25.59 42.01 14.48 26.18 42.33 14.90 2 0 16.47 -999 ? C3 PEG A 166 >GLU~A 97 30.68 37.82 15.75 29.34 36.46 16.65 30.01 37.14 16.20 2 0 16.52 -999 ? C4 PEG A 166 >ARG~A 98 34.15 45.28 16.46 35.49 47.41 18.25 34.82 46.35 17.35 2 0 5.20 -999 ? C3 PEG A 166 >ALA~A 99 29.24 43.56 19.94 27.89 44.18 19.56 28.57 43.87 19.75 2 0 13.47 -999 ? C2 PEG A 166 >LYS~A 100 29.02 40.07 21.48 25.73 36.74 17.36 27.37 38.40 19.42 2 0 19.08 -999 ? C4 PEG A 166 >VAL~A 101 32.64 40.10 22.73 34.51 39.81 21.63 33.57 39.95 22.18 3 0 12.46 -999 ? O2 PEG A 166 >SER~A 102 33.02 41.22 26.32 31.15 40.72 27.88 32.08 40.97 27.10 2 0 15.92 -999 ? C2 PEG A 166 >LEU~A 103 35.56 42.06 30.20 37.49 42.29 31.04 36.53 42.17 30.62 3 0 14.66 -999 ? C1 PEG A 166 >SER~A 104 32.26 38.90 31.01 30.93 40.69 32.01 31.59 39.80 31.51 2 0 18.70 -999 ? C2 PEG A 166 >ASN~A 105 31.02 36.11 27.56 30.97 37.37 25.82 30.99 36.74 26.69 2 0 17.20 -999 ? O2 PEG A 166 >LEU~A 106 36.86 37.30 27.60 38.36 38.48 26.59 37.61 37.89 27.09 3 0 14.92 -999 ? O2 PEG A 166 >VAL^A 107 38.07 33.25 25.85 37.59 31.61 24.45 37.83 32.43 25.15 3 0 18.31 -999 ? C4 PEG A 166 >VAL^A 108 41.63 33.56 27.17 42.22 34.95 28.80 41.93 34.26 27.98 3 0 18.16 -999 ? C4 PEG A 166 >TYR^A 109 45.24 31.39 23.98 46.51 32.80 21.88 45.88 32.10 22.93 3 0 18.07 -999 ? C4 PEG A 166 >VAL^A 110 48.19 31.04 27.41 48.04 30.64 29.59 48.11 30.84 28.50 3 0 22.35 -999 ? C4 PEG A 166 >ASN^A 111 52.33 30.15 25.12 51.34 30.17 23.21 51.83 30.16 24.17 2 0 21.71 -999 ? O4 PEG A 166 >VAL^A 112 53.77 28.12 28.90 52.28 26.82 29.88 53.02 27.47 29.39 3 0 27.12 -999 ? O4 PEG A 166 >SER.A 113 57.31 26.71 29.11 58.25 27.66 31.13 57.78 27.18 30.12 2 0 30.26 -999 ? O4 PEG A 166 >THR.A 114 58.12 23.70 26.96 59.58 23.42 25.40 58.85 23.56 26.18 2 0 31.91 -999 ? O4 PEG A 166 >ALA.A 115 56.63 20.53 28.45 57.92 19.66 28.63 57.28 20.10 28.54 2 0 35.17 -999 ? O4 PEG A 166 >ALA.A 116 54.86 22.47 31.23 55.17 23.93 31.64 55.02 23.20 31.43 2 0 31.83 -999 ? O4 PEG A 166 >ARG^A 117 50.96 18.12 32.19 48.29 16.96 31.09 49.62 17.54 31.64 2 0 35.30 -999 ? C4 PEG A 166 >VAL^A 118 48.66 24.63 33.37 47.90 26.53 32.46 48.28 25.58 32.91 3 0 28.95 -999 ? C4 PEG A 166 >THR^A 119 45.71 23.92 35.72 45.67 22.02 36.79 45.69 22.97 36.26 2 0 33.53 -999 ? C4 PEG A 166 >PRO^A 120 41.66 25.57 35.29 43.45 25.93 36.59 42.55 25.75 35.94 3 0 29.74 -999 ? O2 PEG A 166 >LEU.A 121 43.67 27.89 41.61 45.76 27.60 42.28 44.71 27.74 41.94 3 0 30.39 -999 ? O3 PO4 B 160 >GLY.A 123 37.15 28.55 40.90 37.76 28.36 40.43 37.46 28.46 40.66 1 0 29.92 -999 ? O3 PO4 B 162 >SER.A 124 39.27 29.92 38.07 41.34 30.79 38.99 40.31 30.36 38.53 2 0 27.98 -999 ? O2 PEG A 166 >PRO.A 125 38.34 31.77 34.23 38.21 29.72 35.13 38.28 30.74 34.68 3 0 25.07 -999 ? O2 PEG A 166 >PHE.A 127 43.79 29.30 30.08 45.19 30.73 32.03 44.49 30.01 31.05 3 0 23.63 -999 ? C4 PEG A 166 >GLY.A 128 39.80 28.25 25.85 39.41 28.45 26.51 39.60 28.35 26.18 1 0 22.11 -999 ? C4 PEG A 166 >VAL.A 129 36.30 28.51 27.30 35.43 26.85 28.43 35.87 27.68 27.86 3 0 24.05 -999 ? C4 PEG A 166 >PRO.A 130 32.99 30.87 25.46 34.39 31.00 27.23 33.69 30.94 26.35 3 0 21.21 -999 ? C4 PEG A 166 >ALA.A 131 34.50 32.97 30.96 35.74 32.28 31.50 35.12 32.63 31.23 2 0 22.28 -999 ? O2 PEG A 166 >ASP.A 132 33.16 35.88 34.58 32.83 37.85 35.43 32.99 36.86 35.01 2 0 21.97 -999 ? C1 PEG A 166 >TRP.A 133 38.27 35.22 30.82 41.57 34.53 32.82 39.92 34.88 31.82 3 0 20.00 -999 ? O2 PEG A 166 >THR.A 134 36.13 40.94 34.88 33.96 40.94 34.97 35.05 40.94 34.93 2 0 19.45 -999 ? C1 PEG A 166 >ARG.A 135 35.51 38.96 40.43 33.62 37.22 38.75 34.56 38.09 39.59 2 0 24.04 -999 ? O3 PO4 B 162 >GLU.A 136 43.13 39.01 40.10 44.91 40.09 40.66 44.02 39.55 40.38 2 0 24.04 -999 ? C1 PEG A 166 >HIS^A 137 40.00 34.26 37.09 38.00 34.89 37.00 39.00 34.58 37.04 3 0 24.04 -999 ? C1 PEG A 166 >LYS^A 138 44.89 32.06 39.51 46.28 35.66 43.06 45.58 33.86 41.29 2 0 28.30 -999 ? O3 PO4 B 160 >TYR^A 139 45.50 29.92 35.73 42.99 30.70 34.83 44.25 30.31 35.28 3 0 25.98 -999 ? O2 PEG A 166 >SER^A 140 49.19 26.49 38.69 50.05 24.62 39.99 49.62 25.56 39.34 2 0 33.94 -999 ? O3 PO4 B 160 >VAL^A 141 51.78 25.81 36.00 52.54 27.12 34.43 52.16 26.47 35.22 3 0 30.80 -999 ? O4 PEG A 166 >MET?A 142 53.52 22.45 36.39 52.71 18.39 37.42 53.12 20.42 36.91 2 0 38.33 -999 ? C4 PEG A 166 >ALA^A 143 56.99 22.01 34.97 58.24 22.56 35.63 57.61 22.29 35.30 2 0 36.19 -999 ? O4 PEG A 166 >ALA^A 144 58.07 18.71 33.38 59.01 18.57 32.17 58.54 18.64 32.77 2 0 37.90 -999 ? O4 PEG A 166 >ASP^A 145 61.27 18.37 37.02 61.09 20.24 38.03 61.18 19.31 37.52 2 0 40.41 -999 ? O4 PEG A 166 >GLY^A 146 56.69 18.04 38.58 57.18 18.70 38.58 56.93 18.37 38.58 1 0 39.69 -999 ? O3 PO4 B 160 >THR^A 147 57.52 21.32 40.35 59.65 21.76 40.33 58.59 21.54 40.34 2 0 37.89 -999 ? O3 PO4 B 160 >LYS^A 148 54.98 24.13 40.10 51.06 21.28 43.43 53.02 22.70 41.76 2 0 32.44 -999 ? O3 PO4 B 160 >LYS^A 149 54.53 27.90 40.13 57.56 32.83 39.39 56.05 30.36 39.76 2 0 31.88 -999 ? C1 PEG A 166 >ILE^A 150 50.76 30.07 42.33 49.67 29.19 42.31 50.22 29.63 42.32 3 0 30.43 -999 ? O3 PO4 B 160 >TRP^A 151 52.57 30.84 36.62 54.62 33.94 35.34 53.59 32.39 35.98 3 0 27.94 -999 ? O4 PEG A 166 >THR^A 152 47.85 35.39 38.72 47.33 36.73 40.33 47.59 36.06 39.53 2 0 26.05 -999 ? C1 PEG A 166 >VAL^A 153 46.41 36.24 35.27 46.41 34.83 33.60 46.41 35.53 34.43 3 0 22.22 -999 ? O2 PEG A 166 >LYS^A 154 44.60 39.53 34.87 42.78 44.53 38.13 43.69 42.03 36.50 2 0 19.60 -999 ? C1 PEG A 166 >VAL^A 155 43.24 40.90 31.63 42.63 38.99 30.70 42.93 39.95 31.16 3 0 16.23 -999 ? C1 PEG A 166 >THR^A 156 41.37 43.95 30.36 42.58 45.52 31.26 41.97 44.74 30.81 2 0 12.94 -999 ? C1 PEG A 166 >LEU^A 157 38.32 43.65 27.04 37.56 42.66 25.25 37.94 43.16 26.15 3 0 10.46 -999 ? O2 PEG A 166 >ASN^A 158 41.15 47.98 24.45 41.54 49.99 23.80 41.35 48.99 24.12 2 0 4.26 -999 ? C1 PEG A 166 >LYS^A 159 36.92 48.31 22.00 31.28 46.78 22.40 34.10 47.54 22.20 2 0 -9.92 -999 ? C2 PEG A 166s >ALA^B 33 23.29 54.92 53.70 22.75 55.06 55.14 23.02 54.99 54.42 2 0 4.96 -999 ? O2 PO4 B 162 >GLU^B 35 23.01 54.88 47.83 23.38 56.20 46.24 23.19 55.54 47.04 2 0 11.63 -999 ? O3 PO4 B 162 >GLU^B 36 27.28 53.42 52.52 27.61 54.02 54.50 27.44 53.72 53.51 2 0 -2.96 -999 ? O2 PO4 B 162s >ALA^B 37 28.43 48.20 49.94 28.20 47.86 48.44 28.32 48.03 49.19 2 0 9.13 -999 ? O3 PO4 B 162 >GLU^B 38 31.79 51.00 52.17 33.17 51.12 50.58 32.48 51.06 51.37 2 0 8.95 -999 ? O1 PO4 B 162 >ILE^B 39 34.81 44.97 53.44 35.39 43.59 53.35 35.10 44.28 53.40 3 0 11.16 -999 ? O1 PO4 B 162 >THR^B 40 34.78 47.96 57.11 32.83 48.62 57.73 33.80 48.29 57.42 2 0 5.62 -999 ? O1 PO4 B 162 >LYS^B 41 36.82 45.36 59.01 36.77 43.73 65.23 36.80 44.54 62.12 2 0 9.71 -999 ? O2 PO4 B 160 >VAL^B 42 38.59 42.09 58.39 39.37 41.59 56.40 38.98 41.84 57.40 3 0 14.67 -999 ? O1 PO4 B 162 >GLY^B 43 39.20 39.69 61.32 39.01 39.31 60.61 39.10 39.50 60.97 1 0 10.53 -999 ? O2 PO4 B 160 >ALA^B 44 40.27 36.08 61.87 41.56 35.76 61.10 40.92 35.92 61.49 2 0 10.11 -999 ? O3 PO4 B 160 >TYR^B 45 37.75 33.82 65.71 36.40 35.66 67.31 37.08 34.74 66.51 3 0 6.89 -999 ? O2 PO4 B 160 >HIS^B 46 43.79 28.64 65.58 44.50 26.66 65.53 44.15 27.65 65.56 3 0 10.11 -999 ? O3 PO4 B 160 >ARG^B 47 35.61 26.80 64.49 33.55 28.67 63.20 34.58 27.74 63.85 2 0 14.17 -999 ? O3 PO4 B 160 >PHE^B 48 41.71 25.15 69.01 41.63 26.70 71.35 41.67 25.93 70.18 3 0 6.04 -999 ? O3 PG4 B 164 >TYR^B 49 37.96 19.84 66.43 36.39 20.34 64.19 37.17 20.09 65.31 3 0 11.05 -999 ? C6 PG4 B 164 >SER^B 50 39.68 19.21 71.90 39.67 19.05 74.32 39.68 19.13 73.11 2 0 -3.43 -999 ? C6 PG4 B 164s >GLY^B 51 39.90 15.50 72.72 39.52 16.12 73.15 39.71 15.81 72.93 1 0 7.28 -999 ? C6 PG4 B 164 >ASP^B 52 37.84 17.56 76.66 39.64 17.40 77.82 38.74 17.48 77.24 2 0 -3.89 -999 ? C8 PG4 B 164s >LYS^B 53 33.82 15.87 75.28 35.78 12.17 72.60 34.80 14.02 73.94 2 0 11.02 -999 ? C7 PG4 B 164 >ASP^B 54 30.50 19.26 74.93 29.01 20.61 75.51 29.75 19.94 75.22 2 0 10.06 -999 ? C7 PG4 B 164 >ALA^B 55 28.90 16.76 78.70 28.91 17.11 80.19 28.91 16.94 79.45 2 0 11.14 -999 ? C7 PG4 B 164 >ILE^B 56 25.35 19.80 77.40 24.33 19.77 78.37 24.84 19.79 77.88 3 0 14.07 -999 ? C7 PG4 B 164 >THR^B 57 26.21 17.48 73.63 27.20 19.27 72.90 26.70 18.38 73.27 2 0 12.71 -999 ? C7 PG4 B 164 >GLY^B 58 28.56 14.48 73.56 28.70 15.18 73.20 28.63 14.83 73.38 1 0 13.07 -999 ? C7 PG4 B 164 >GLU^B 59 29.61 16.54 68.54 31.19 15.47 67.53 30.40 16.00 68.04 2 0 13.81 -999 ? O4 PG4 B 164 >ASN^B 60 35.41 16.93 70.05 35.97 14.89 70.10 35.69 15.91 70.07 2 0 10.13 -999 ? C6 PG4 B 164 >ILE^B 61 35.24 21.03 74.02 35.10 21.46 75.35 35.17 21.24 74.69 3 0 4.48 -999 ? O4 PG4 B 164 >VAL^B 62 35.44 23.35 69.98 34.85 23.06 67.91 35.14 23.21 68.95 3 0 8.54 -999 ? O4 PG4 B 164 >ALA^B 63 36.98 26.69 70.82 37.86 26.67 72.10 37.42 26.68 71.46 2 0 5.91 -999 ? C5 PG4 B 164 >GLU^B 64 36.28 30.96 68.19 35.07 31.35 66.51 35.68 31.16 67.35 2 0 9.87 -999 ? O2 PO4 B 160 >LYS^B 65 40.87 32.55 69.61 43.55 34.17 73.94 42.21 33.36 71.77 2 0 -2.76 -999 ? O4 PO4 B 160s >GLU^B 66 39.93 37.97 66.70 38.62 39.58 66.60 39.27 38.77 66.65 2 0 -5.76 -999 ? O2 PO4 B 160s >LEU^B 67 44.41 36.22 64.61 45.03 34.14 64.31 44.72 35.18 64.46 3 0 7.00 -999 ? O3 PO4 B 160 >ASP^B 68 47.01 40.30 67.21 46.95 40.00 69.29 46.98 40.15 68.25 2 0 4.82 -999 ? O1 PO4 B 160 >ARG^B 69 41.39 43.19 63.01 40.53 43.77 65.91 40.96 43.48 64.46 2 0 8.35 -999 ? O2 PO4 B 160 >THR^B 70 46.03 45.21 61.34 48.18 45.28 61.16 47.11 45.25 61.25 2 0 13.78 -999 ? O1 PO4 B 160 >ASN^B 71 42.25 46.51 58.67 41.16 44.82 59.41 41.70 45.67 59.04 2 0 14.10 -999 ? O2 PO4 B 160 >ASN^B 72 45.81 48.34 54.79 46.21 50.04 53.53 46.01 49.19 54.16 2 0 18.68 -999 ? O1 PO4 B 162 >ILE^B 73 39.89 48.83 54.36 38.66 48.07 54.74 39.28 48.45 54.55 3 0 12.10 -999 ? O1 PO4 B 162 >ASP^B 74 42.24 50.23 49.10 42.22 51.43 47.34 42.23 50.83 48.22 2 0 17.64 -999 ? O1 PO4 B 162 >SER^B 75 37.55 51.57 49.75 35.47 52.75 50.12 36.51 52.16 49.94 2 0 10.79 -999 ? O1 PO4 B 162 >GLU^B 76 38.92 55.72 45.65 38.35 55.91 43.63 38.63 55.81 44.64 2 0 17.98 -999 ? O2 PO4 B 162 >HIS^B 77 41.32 51.29 43.95 42.24 53.06 43.32 41.78 52.17 43.63 3 0 19.79 -999 ? O1 PO4 B 162 >GLY^B 78 37.43 47.55 46.91 38.24 47.65 46.82 37.83 47.60 46.87 1 0 15.02 -999 ? O1 PO4 B 162 >VAL^B 79 40.59 45.95 48.36 42.43 45.80 47.11 41.51 45.88 47.74 3 0 17.81 -999 ? O1 PO4 B 162 >ALA^B 80 40.58 44.88 52.05 39.30 44.38 52.61 39.94 44.63 52.33 2 0 14.38 -999 ? O1 PO4 B 162 >THR^B 81 43.90 43.61 53.33 45.32 44.86 52.25 44.61 44.24 52.79 2 0 19.36 -999 ? O1 PO4 B 162 >ALA^B 82 44.75 42.27 56.81 43.53 41.54 57.46 44.14 41.90 57.13 2 0 14.79 -999 ? O3 PO4 B 160 >VAL^B 83 47.88 41.05 58.56 49.85 41.85 58.17 48.87 41.45 58.36 3 0 15.01 -999 ? O1 PO4 B 160 >PHE^B 84 44.97 38.03 60.77 42.57 38.94 59.76 43.77 38.49 60.26 3 0 11.20 -999 ? O3 PO4 B 160 >THR^B 85 49.62 37.73 64.29 50.60 39.62 64.70 50.11 38.67 64.50 2 0 10.34 -999 ? O1 PO4 B 160 >ILE^B 86 49.77 33.60 66.66 49.88 32.32 66.25 49.82 32.96 66.45 3 0 8.99 -999 ? O3 PO4 B 160 >PRO^B 87 46.08 36.13 69.78 48.29 35.84 69.74 47.19 35.98 69.76 3 0 -4.64 -999 ? O3 PO4 B 160s >ALA^B 88 50.63 34.69 73.16 51.33 35.56 74.24 50.98 35.12 73.70 2 0 8.69 -999 ? O1 PO4 B 160 >ALA^B 89 49.67 31.45 75.00 50.64 30.43 75.59 50.15 30.94 75.29 2 0 9.43 -999 ? O2 PG4 B 164 >GLY^B 90 46.74 32.12 77.27 46.84 31.29 77.12 46.79 31.70 77.20 1 0 7.39 -999 ? O4 PO4 B 160 >GLY^B 91 44.40 30.37 79.66 44.69 30.15 78.97 44.54 30.26 79.31 1 0 -5.86 -999 ? O1 PG4 B 164s >LYS^B 92 43.29 27.48 77.46 40.69 23.93 78.99 41.99 25.71 78.22 2 0 -2.84 -999 ? C8 PG4 B 164s >PHE^B 93 45.63 30.09 72.38 46.60 30.56 69.81 46.12 30.33 71.09 3 0 6.56 -999 ? O3 PO4 B 160 >THR^B 94 48.44 26.47 74.58 47.77 24.42 74.59 48.11 25.45 74.59 2 0 4.82 -999 ? C3 PG4 B 164 >GLU^B 95 53.01 27.38 75.18 54.54 28.58 75.99 53.78 27.98 75.59 2 0 11.23 -999 ? O2 PG4 B 164 >ALA^B 96 51.14 23.63 71.06 50.76 22.28 71.72 50.95 22.96 71.39 2 0 8.87 -999 ? C4 PG4 B 164 >GLU^B 97 45.39 25.52 69.68 44.96 23.75 68.59 45.18 24.64 69.14 2 0 7.25 -999 ? O3 PG4 B 164 >ARG^B 98 51.18 30.81 71.28 53.01 32.54 69.43 52.09 31.68 70.35 2 0 10.94 -999 ? O3 PO4 B 160 >ALA^B 99 51.97 26.14 66.44 52.91 25.01 66.94 52.44 25.58 66.69 2 0 13.50 -999 ? O3 PG4 B 164 >LYS^B 100 48.86 24.95 64.59 47.69 19.88 68.14 48.28 22.41 66.36 2 0 9.42 -999 ? O3 PG4 B 164 >VAL^B 101 47.58 28.36 63.39 47.11 30.19 64.46 47.35 29.28 63.92 3 0 10.85 -999 ? O3 PO4 B 160 >SER^B 102 47.56 28.28 59.59 47.94 26.67 57.79 47.75 27.48 58.69 2 0 -17.07 -999 ? O3 PO4 B 160s >LEU^B 103 46.92 31.03 55.63 47.12 33.19 55.74 47.02 32.11 55.68 3 0 16.49 -999 ? O3 PO4 B 160 >SER^B 104 45.17 26.82 55.20 46.44 25.11 56.44 45.81 25.97 55.82 2 0 18.63 -999 ? O3 PO4 B 160 >ASN^B 105 42.78 25.16 58.57 41.13 24.32 59.65 41.95 24.74 59.11 2 0 15.88 -999 ? O3 PG4 B 164 >LEU^B 106 42.40 31.01 58.71 43.18 32.61 59.91 42.79 31.81 59.31 3 0 12.53 -999 ? O3 PO4 B 160 >VAL^B 107 38.14 31.47 60.04 36.65 31.04 61.54 37.39 31.25 60.79 3 0 12.56 -999 ? O3 PO4 B 160 >VAL^B 108 37.96 34.93 58.44 39.26 35.79 56.90 38.61 35.36 57.67 3 0 14.10 -999 ? O3 PO4 B 160 >TYR^B 109 35.10 38.23 61.57 36.25 39.86 63.52 35.67 39.04 62.54 3 0 10.47 -999 ? O2 PO4 B 160 >VAL^B 110 34.20 40.81 57.83 34.24 40.45 55.66 34.22 40.63 56.74 3 0 12.70 -999 ? O1 PO4 B 162 >ASN^B 111 32.17 44.63 60.01 32.42 43.74 61.94 32.30 44.18 60.97 2 0 9.88 -999 ? O1 PO4 B 162 >VAL^B 112 29.99 45.17 56.03 29.21 43.38 54.98 29.60 44.27 55.51 3 0 7.96 -999 ? O1 PO4 B 162 >SER^B 113 27.77 48.20 55.66 28.76 49.47 53.84 28.26 48.83 54.75 2 0 -4.26 -999 ? O3 PO4 B 162s >THR^B 114 24.42 48.11 57.45 23.58 49.30 59.04 24.00 48.70 58.25 2 0 -3.61 -999 ? O4 PO4 B 162s >ALA^B 115 21.91 46.01 55.52 20.78 47.01 55.27 21.34 46.51 55.40 2 0 7.25 -999 ? O3 PO4 B 162 >ALA^B 116 24.49 44.91 52.87 25.86 45.52 52.66 25.18 45.21 52.76 2 0 7.23 -999 ? O3 PO4 B 162 >VAL^B 118 27.95 39.31 50.82 29.77 39.35 51.98 28.86 39.33 51.40 3 0 13.57 -999 ? O3 PO4 B 162 >THR^B 119 28.20 36.83 47.90 26.69 36.71 46.32 27.45 36.77 47.11 2 0 18.07 -999 ? O3 PO4 B 162 >PRO^B 120 30.67 33.55 49.33 30.76 35.03 47.65 30.72 34.29 48.49 3 0 19.61 -999 ? O3 PO4 B 162 >LEU^B 121 33.06 36.08 43.21 31.72 37.76 42.84 32.39 36.92 43.03 3 0 20.88 -999 ? O3 PO4 B 162 >ASP^B 122 36.24 33.23 41.58 35.67 34.65 40.11 35.96 33.94 40.85 2 0 25.42 -999 ? O3 PO4 B 162 >GLY^B 123 35.06 29.52 44.58 35.16 30.30 44.75 35.11 29.91 44.67 1 0 26.61 -999 ? O3 PO4 B 162 >SER^B 124 35.74 31.92 47.52 36.36 34.12 46.72 36.05 33.02 47.12 2 0 22.43 -999 ? O1 PO4 B 162 >PRO^B 125 37.12 31.18 51.59 35.28 30.78 50.37 36.20 30.98 50.98 3 0 21.77 -999 ? O3 PO4 B 160 >PHE^B 127 33.49 36.29 55.13 34.71 37.82 53.15 34.10 37.06 54.14 3 0 16.27 -999 ? O1 PO4 B 162 >GLY^B 128 32.86 32.58 59.62 33.24 32.13 59.07 33.05 32.35 59.34 1 0 15.19 -999 ? O2 PO4 B 160 >VAL^B 129 34.03 29.06 58.84 32.57 28.43 57.33 33.30 28.75 58.08 3 0 17.66 -999 ? O3 PO4 B 160 >PRO^B 130 36.80 26.25 60.65 36.79 27.64 58.86 36.80 26.94 59.75 3 0 15.70 -999 ? O3 PO4 B 160 >ALA^B 131 38.76 27.78 55.14 37.81 28.82 54.53 38.28 28.30 54.84 2 0 18.74 -999 ? O3 PO4 B 160 >ASP^B 132 41.89 27.13 51.60 43.66 27.45 50.42 42.77 27.29 51.01 2 0 22.41 -999 ? O3 PO4 B 160 >TRP^B 133 40.19 31.92 54.99 39.01 35.05 52.97 39.60 33.49 53.98 3 0 17.62 -999 ? O3 PO4 B 160 >THR^B 134 46.36 30.92 51.45 46.70 28.77 51.29 46.53 29.85 51.37 2 0 21.47 -999 ? O3 PO4 B 160 >ARG^B 135 43.92 30.96 45.60 42.24 28.37 45.58 43.08 29.67 45.59 2 0 26.66 -999 ? O3 PO4 B 160 >GLU^B 136 43.64 37.29 45.69 44.13 39.06 44.63 43.88 38.17 45.16 2 0 24.36 -999 ? O1 PO4 B 162 >HIS^B 137 39.53 33.54 48.79 40.47 31.65 48.77 40.00 32.59 48.78 3 0 22.77 -999 ? O3 PO4 B 160 >LYS^B 138 36.69 37.87 45.89 40.74 40.11 42.83 38.71 38.99 44.36 2 0 22.85 -999 ? O1 PO4 B 162 >TYR^B 139 33.92 37.93 49.22 35.19 35.75 50.37 34.56 36.84 49.79 3 0 18.14 -999 ? O1 PO4 B 162 >SER^B 140 30.36 40.88 45.71 28.53 41.54 44.30 29.44 41.21 45.00 2 0 16.00 -999 ? O3 PO4 B 162 >VAL^B 141 28.91 43.10 48.43 29.91 43.82 50.28 29.41 43.46 49.35 3 0 11.31 -999 ? O3 PO4 B 162 >MET?B 142 25.42 44.38 47.65 22.02 43.11 45.40 23.72 43.74 46.52 2 0 14.63 -999 ? O3 PO4 B 162 >ALA^B 143 23.90 47.41 49.34 24.20 48.85 48.95 24.05 48.13 49.14 2 0 8.32 -999 ? O3 PO4 B 162 >ALA^B 144 20.24 47.53 50.37 19.72 48.33 51.55 19.98 47.93 50.96 2 0 8.83 -999 ? O3 PO4 B 162 >ASP^B 145 19.81 50.99 47.07 21.72 51.46 46.24 20.77 51.22 46.66 2 0 11.24 -999 ? O3 PO4 B 162 >GLY^B 146 21.13 46.90 44.88 21.58 47.50 45.17 21.35 47.20 45.02 1 0 13.57 -999 ? O3 PO4 B 162 >THR^B 147 24.47 48.72 44.46 25.20 50.77 44.58 24.84 49.74 44.52 2 0 12.02 -999 ? O3 PO4 B 162 >LYS^B 148 27.11 46.01 44.07 24.40 41.31 40.76 25.76 43.66 42.42 2 0 18.92 -999 ? O3 PO4 B 162 >LYS^B 149 30.80 46.44 44.84 33.90 51.18 47.52 32.35 48.81 46.18 2 0 11.84 -999 ? O3 PO4 B 162 >ILE^B 150 34.22 43.70 42.76 33.77 42.38 42.37 33.99 43.04 42.57 3 0 18.13 -999 ? O3 PO4 B 162 >TRP^B 151 33.38 44.99 48.58 35.98 47.38 50.33 34.68 46.19 49.46 3 0 12.07 -999 ? O1 PO4 B 162 >THR^B 152 39.18 41.56 47.08 40.72 41.45 45.54 39.95 41.51 46.31 2 0 20.44 -999 ? O1 PO4 B 162 >VAL^B 153 40.16 40.23 50.56 38.64 39.85 52.11 39.40 40.04 51.33 3 0 17.52 -999 ? O1 PO4 B 162 >LYS^B 154 43.85 39.43 51.09 46.81 42.59 46.47 45.33 41.01 48.78 2 0 23.75 -999 ? O1 PO4 B 162 >VAL^B 155 45.06 38.09 54.42 43.30 36.96 55.16 44.18 37.52 54.79 3 0 16.48 -999 ? O3 PO4 B 160 >THR^B 156 48.52 37.13 55.59 49.68 38.70 54.66 49.10 37.91 55.13 2 0 18.08 -999 ? O3 PO4 B 160 >LEU^B 157 49.60 34.15 59.02 48.67 33.25 60.68 49.14 33.70 59.85 3 0 13.16 -999 ? O3 PO4 B 160 >ASN^B 158 53.29 38.55 60.41 55.37 38.99 60.86 54.33 38.77 60.64 2 0 16.35 -999 ? O1 PO4 B 160 >LYS^B 159 54.65 34.38 62.46 53.33 29.35 60.00 53.99 31.87 61.23 2 0 -16.72 -999 ? O3 PO4 B 160s >ALA^C 33 27.72 -13.99 66.44 27.66 -14.14 67.97 27.69 -14.06 67.20 2 0 30.33 -999 ? O1 PO4 C 161 >GLU^C 36 24.68 -11.88 64.76 23.71 -12.49 66.55 24.19 -12.18 65.65 2 0 28.58 -999 ? O1 PO4 C 161 >ALA^C 37 25.13 -6.37 62.51 25.60 -6.14 61.08 25.36 -6.26 61.80 2 0 28.88 -999 ? O1 PO4 C 161 >GLU^C 38 20.98 -8.16 64.05 19.76 -8.01 62.31 20.37 -8.09 63.18 2 0 27.62 -999 ? O1 PO4 C 161 >ILE^C 39 19.51 -1.53 65.48 19.38 -0.07 65.27 19.44 -0.80 65.38 3 0 21.09 -999 ? O1 PO4 C 161 >THR^C 40 18.80 -4.15 69.32 20.59 -5.09 70.10 19.69 -4.62 69.71 2 0 20.14 -999 ? O1 PO4 C 161 >LYS^C 41 17.49 -0.92 71.00 19.31 -1.07 76.70 18.40 -1.00 73.85 2 0 12.73 -999 ? O1 PO4 C 161 >VAL^C 42 16.75 2.70 70.07 16.32 3.25 67.97 16.53 2.97 69.02 3 0 15.92 -999 ? O1 PO4 C 161 >GLY^C 43 16.81 5.06 73.05 17.07 5.44 72.34 16.94 5.25 72.69 1 0 11.42 -999 ? O1 PO4 C 161 >ALA^C 44 16.80 8.76 73.86 15.72 9.55 73.14 16.26 9.15 73.50 2 0 10.60 -999 ? O1 PO4 C 161 >TYR^C 45 20.29 10.40 77.03 22.83 10.58 75.88 21.56 10.49 76.45 3 0 9.22 -999 ? O1 PO4 C 161 >HIS^C 46 16.91 16.83 78.02 17.14 18.92 78.10 17.02 17.87 78.06 3 0 10.53 -999 ? O1 PO4 C 161 >ARG^C 47 24.43 14.03 79.62 26.94 12.62 80.67 25.69 13.32 80.15 2 0 11.83 -999 ? O1 PO4 C 161 >PHE^C 48 18.88 19.23 82.36 17.35 18.04 84.38 18.11 18.63 83.37 3 0 9.11 -999 ? O2 PO4 C 161 >TYR^C 49 25.01 22.49 83.06 27.41 21.88 81.74 26.21 22.19 82.40 3 0 13.50 -999 ? C7 PG4 B 164 >SER^C 50 20.79 21.10 87.02 22.10 20.24 88.90 21.45 20.67 87.96 2 0 12.47 -999 ? O2 PO4 C 161 >GLY^C 51 22.13 24.42 88.43 22.36 23.67 88.71 22.24 24.04 88.57 1 0 15.92 -999 ? O2 PO4 C 161 >ASP^C 52 23.22 21.16 91.82 21.15 21.17 92.20 22.18 21.17 92.01 2 0 13.93 -999 ? O2 PO4 C 161 >LYS^C 53 27.43 22.15 92.07 30.73 27.04 90.27 29.08 24.60 91.17 2 0 15.10 -999 ? O5 PG4 B 164 >ASP^C 54 30.07 18.21 93.15 31.12 16.89 94.47 30.59 17.55 93.81 2 0 17.46 -999 ? O5 PG4 B 164 >ALA^C 55 30.70 20.64 97.25 30.12 20.29 98.61 30.41 20.47 97.93 2 0 21.11 -999 ? O5 PG4 B 164 >THR^C 57 35.17 19.20 93.75 34.47 17.43 92.73 34.82 18.32 93.24 2 0 14.37 -999 ? O5 PG4 B 164 >GLY^C 58 33.11 22.30 92.96 33.06 21.59 92.58 33.09 21.95 92.77 1 0 14.79 -999 ? O5 PG4 B 164 >GLU^C 59 33.87 18.96 89.30 34.46 16.98 88.77 34.16 17.97 89.03 2 0 11.09 -999 ? O5 PG4 B 164 >ASN^C 60 28.56 22.08 86.55 28.93 24.17 86.57 28.74 23.13 86.56 2 0 13.14 -999 ? O5 PG4 B 164 >ILE^C 61 25.06 18.65 89.34 25.61 17.59 90.12 25.33 18.12 89.73 3 0 13.39 -999 ? O2 PO4 C 161 >VAL^C 62 24.56 17.43 84.95 25.46 17.49 82.94 25.01 17.46 83.94 3 0 12.27 -999 ? O1 PO4 C 161 >ALA^C 63 21.24 15.58 85.27 19.97 16.18 85.86 20.60 15.88 85.56 2 0 7.55 -999 ? O2 PO4 C 161 >GLU^C 64 21.11 11.03 81.12 22.75 9.74 80.70 21.93 10.39 80.91 2 0 -7.35 -999 ? O1 PO4 C 161s >LYS^C 65 16.69 12.12 81.97 12.81 11.93 85.57 14.75 12.02 83.77 2 0 -2.84 -999 ? O2 PO4 C 161s >GLU^C 66 16.07 6.45 79.42 17.74 6.19 78.13 16.91 6.32 78.78 2 0 -6.49 -999 ? O1 PO4 C 161s >LEU^C 67 12.82 9.87 76.34 13.22 11.99 76.00 13.02 10.93 76.17 3 0 8.37 -999 ? O1 PO4 C 161 >ASP^C 68 8.89 6.70 78.45 8.85 7.20 80.53 8.87 6.95 79.49 2 0 5.33 -999 ? O4 PEG C 165 >ARG^C 69 13.76 2.51 74.54 15.41 1.43 76.90 14.58 1.97 75.72 2 0 10.25 -999 ? O1 PO4 C 161 >THR^C 70 8.77 1.73 72.64 6.67 2.26 72.50 7.72 2.00 72.57 2 0 11.69 -999 ? C1 PEG C 165 >ASN^C 71 12.07 -0.49 70.01 13.47 0.88 70.88 12.77 0.19 70.45 2 0 15.44 -999 ? O1 PO4 C 161 >ASN^C 72 8.41 -1.31 65.91 7.89 -2.61 64.27 8.15 -1.96 65.09 2 0 20.36 -999 ? C1 PEG C 165 >ILE^C 73 14.05 -3.51 66.07 15.22 -3.28 66.71 14.64 -3.40 66.39 3 0 21.39 -999 ? O1 PO4 C 161 >ASP^C 74 11.09 -4.28 61.05 10.29 -5.48 59.56 10.69 -4.88 60.31 2 0 26.26 -999 ? C1 PEG C 165 >SER^C 75 15.48 -6.57 60.70 17.35 -8.13 60.81 16.42 -7.35 60.76 2 0 28.67 -999 ? O1 PO4 C 161 >GLU^C 76 11.76 -8.98 57.54 10.42 -10.62 57.48 11.09 -9.80 57.51 2 0 31.09 -999 ? C1 PEG C 165 >HIS^C 77 10.66 -5.39 55.96 9.17 -6.82 55.56 9.92 -6.10 55.76 3 0 29.25 -999 ? C1 PEG C 165 >GLY^C 78 16.12 -2.89 57.51 15.39 -2.73 57.77 15.76 -2.81 57.64 1 0 28.75 -999 ? C2 PEG C 165 >VAL^C 79 14.11 -0.52 59.72 12.35 0.41 58.81 13.23 -0.05 59.27 3 0 24.68 -999 ? C2 PEG C 165 >ALA^C 80 14.23 0.37 63.45 15.59 0.36 64.10 14.91 0.37 63.77 2 0 21.47 -999 ? O1 PO4 C 161 >THR^C 81 11.53 2.76 64.74 9.82 2.13 63.58 10.67 2.44 64.16 2 0 18.87 -999 ? C2 PEG C 165 >ALA^C 82 10.99 4.25 68.19 12.28 4.60 68.94 11.64 4.42 68.57 2 0 15.38 -999 ? C2 PEG C 165 >VAL^C 83 8.28 6.32 69.85 6.11 6.31 69.47 7.20 6.32 69.66 3 0 11.08 -999 ? C2 PEG C 165 >PHE^C 84 12.12 8.43 72.05 14.19 6.94 70.99 13.15 7.69 71.52 3 0 12.63 -999 ? O1 PO4 C 161 >THR^C 85 7.52 9.90 75.45 5.56 9.19 76.01 6.54 9.54 75.73 2 0 4.71 -999 ? C3 PEG C 165 >ILE^C 86 8.83 14.24 77.19 9.53 15.46 76.74 9.18 14.85 76.97 3 0 -7.00 -999 ? C4 PEG C 165s >PRO^C 87 10.63 10.73 80.96 8.74 11.90 80.52 9.68 11.32 80.74 3 0 5.35 -999 ? O4 PEG C 165 >ALA^C 88 6.59 14.09 83.61 5.59 13.65 84.74 6.09 13.87 84.17 2 0 5.02 -999 ? C4 PEG C 165 >ALA^C 89 8.47 17.05 85.08 8.02 18.51 85.05 8.24 17.78 85.07 2 0 9.30 -999 ? C4 PEG C 165 >GLY^C 90 10.00 16.26 88.46 10.61 16.56 87.95 10.31 16.41 88.21 1 0 8.30 -999 ? O2 PO4 C 161 >GLY^C 91 13.15 16.77 90.50 12.75 17.30 89.92 12.95 17.03 90.21 1 0 8.22 -999 ? O2 PO4 C 161 >LYS^C 92 15.60 18.96 88.55 18.08 21.81 92.55 16.84 20.39 90.55 2 0 13.63 -999 ? O2 PO4 C 161 >PHE^C 93 13.00 16.50 83.40 12.11 16.23 80.79 12.56 16.36 82.09 3 0 7.51 -999 ? O2 PO4 C 161 >THR^C 94 11.46 21.05 85.78 12.79 22.66 86.28 12.13 21.85 86.03 2 0 12.54 -999 ? O2 PO4 C 161 >GLU^C 95 6.36 22.43 82.46 6.02 20.49 81.61 6.19 21.46 82.03 2 0 9.37 -999 ? C4 PEG C 165 >ALA^C 96 10.89 24.73 81.99 11.56 25.89 82.79 11.23 25.31 82.39 2 0 16.22 -999 ? O2 PO4 C 161 >GLU^C 97 15.54 20.56 81.67 16.99 21.87 80.82 16.27 21.21 81.24 2 0 12.66 -999 ? O2 PO4 C 161 >ARG^C 98 7.79 17.60 80.93 5.59 16.40 79.11 6.69 17.00 80.02 2 0 5.18 -999 ? O2 PEG C 165 >ALA^C 99 9.81 22.37 77.52 9.30 23.75 77.96 9.56 23.06 77.74 2 0 13.40 -999 ? O2 PEG C 165 >LYS^C 100 13.28 22.39 75.89 17.16 25.06 80.01 15.22 23.73 77.95 2 0 15.92 -999 ? O2 PO4 C 161 >VAL^C 101 13.09 18.78 74.70 13.28 16.90 75.81 13.19 17.84 75.26 3 0 12.22 -999 ? C4 PEG C 165 >SER^C 102 12.37 18.71 71.01 12.83 20.18 69.14 12.60 19.45 70.07 2 0 16.14 -999 ? C2 PEG C 165 >LEU^C 103 11.18 15.97 67.21 10.78 13.97 66.54 10.98 14.97 66.88 3 0 14.42 -999 ? C2 PEG C 165 >SER^C 104 14.58 18.95 66.30 12.78 20.42 65.58 13.68 19.69 65.94 2 0 18.35 -999 ? C2 PEG C 165 >ASN^C 105 17.64 20.08 69.52 19.67 20.54 70.00 18.66 20.31 69.76 2 0 18.26 -999 ? O1 PO4 C 161 >LEU^C 106 15.91 14.37 69.77 14.65 13.01 70.85 15.28 13.69 70.31 3 0 14.22 -999 ? O1 PO4 C 161 >VAL^C 107 19.81 12.76 71.46 21.48 13.09 72.85 20.64 12.93 72.15 3 0 13.03 -999 ? O1 PO4 C 161 >VAL^C 108 19.09 9.31 70.14 17.61 8.83 68.60 18.35 9.07 69.37 3 0 14.53 -999 ? O1 PO4 C 161 >TYR^C 109 21.13 5.70 73.36 19.67 4.61 75.51 20.40 5.16 74.44 3 0 10.96 -999 ? O1 PO4 C 161 >VAL^C 110 21.30 2.65 69.96 21.66 2.84 67.77 21.48 2.74 68.87 3 0 17.02 -999 ? O1 PO4 C 161 >ASN^C 111 21.90 -1.60 72.25 21.87 -0.61 74.16 21.88 -1.10 73.21 2 0 14.77 -999 ? O1 PO4 C 161 >VAL^C 112 23.87 -3.05 68.43 25.26 -1.65 67.50 24.56 -2.35 67.97 3 0 21.22 -999 ? O1 PO4 C 161 >SER^C 113 25.08 -6.66 68.27 23.97 -7.54 66.31 24.53 -7.10 67.29 2 0 25.32 -999 ? O1 PO4 C 161 >THR^C 114 28.16 -7.61 70.33 28.52 -9.14 71.80 28.34 -8.37 71.07 2 0 25.05 -999 ? O1 PO4 C 161 >ALA^C 115 31.29 -5.94 68.86 32.24 -7.16 68.71 31.77 -6.55 68.79 2 0 27.37 -999 ? O1 PO4 C 161 >ALA^C 116 29.40 -4.24 66.01 27.90 -4.41 65.64 28.65 -4.33 65.83 2 0 25.45 -999 ? O1 PO4 C 161 >VAL^C 118 27.80 2.07 63.75 25.78 2.31 64.54 26.79 2.19 64.14 3 0 23.35 -999 ? O1 PO4 C 161 >THR^C 119 28.58 4.71 61.15 30.39 4.52 59.97 29.49 4.62 60.56 2 0 25.61 -999 ? C6 PG4 B 164 >PRO^C 120 27.00 8.78 61.65 26.61 6.97 60.38 26.80 7.87 61.01 3 0 24.51 -999 ? O4 PG4 B 164 >LEU^C 121 24.50 6.40 55.52 24.87 4.41 54.82 24.68 5.41 55.17 3 0 30.05 -999 ? O1 PO4 C 161 >GLY^C 123 24.30 13.12 55.95 24.55 12.60 56.52 24.42 12.86 56.23 1 0 26.95 -999 ? O4 PG4 B 164 >SER^C 124 22.87 11.38 59.01 21.70 9.46 58.16 22.28 10.42 58.58 2 0 26.18 -999 ? O1 PO4 C 161 >PRO^C 125 21.35 12.62 62.93 23.32 12.47 61.87 22.34 12.55 62.40 3 0 22.50 -999 ? O1 PO4 C 161 >LYS^C 126 25.70 10.75 65.01 31.67 13.01 65.60 28.69 11.88 65.30 2 0 16.12 -999 ? C6 PG4 B 164 >PHE^C 127 23.06 6.72 67.01 21.32 5.55 65.13 22.19 6.13 66.07 3 0 18.91 -999 ? O1 PO4 C 161 >GLY^C 128 24.58 10.37 71.28 24.45 10.86 70.65 24.52 10.61 70.96 1 0 15.13 -999 ? O1 PO4 C 161 >VAL^C 129 24.53 14.03 70.11 26.02 14.02 68.49 25.28 14.03 69.30 3 0 17.54 -999 ? C7 PG4 B 164 >PRO^C 130 22.69 17.61 71.54 22.23 16.15 69.91 22.46 16.88 70.73 3 0 16.46 -999 ? O1 PO4 C 161 >ALA^C 131 20.24 16.10 66.20 20.68 14.74 65.63 20.46 15.42 65.91 2 0 19.52 -999 ? O1 PO4 C 161 >ASP^C 132 17.33 17.79 62.73 15.39 18.25 61.98 16.36 18.02 62.35 2 0 21.63 -999 ? C2 PEG C 165 >TRP^C 133 17.63 12.77 66.47 18.06 9.44 64.43 17.84 11.10 65.45 3 0 18.48 -999 ? O1 PO4 C 161 >THR^C 134 12.05 15.21 62.49 12.13 17.40 62.47 12.09 16.30 62.48 2 0 19.12 -999 ? C2 PEG C 165 >ARG^C 135 14.07 15.65 56.90 15.89 17.46 58.60 14.98 16.55 57.75 2 0 23.94 -999 ? O4 PO4 D 163 >GLU^C 136 13.77 8.29 57.14 12.30 7.16 56.07 13.04 7.73 56.60 2 0 24.42 -999 ? C2 PEG C 165 >HIS^C 137 18.53 10.90 60.25 18.02 12.94 60.35 18.27 11.92 60.30 3 0 23.70 -999 ? O1 PO4 C 161 >LYS^C 138 20.30 5.84 57.81 16.60 4.32 54.18 18.45 5.08 56.00 2 0 28.71 -999 ? C2 PEG C 165 >TYR^C 139 22.57 5.21 61.47 21.82 7.74 62.37 22.20 6.47 61.92 3 0 22.79 -999 ? O1 PO4 C 161 >SER^C 140 25.74 1.29 58.52 27.45 0.25 57.09 26.59 0.77 57.81 2 0 30.26 -999 ? O1 PO4 C 161 >VAL^C 141 26.24 -1.29 61.24 24.91 -1.89 62.91 25.58 -1.59 62.07 3 0 25.93 -999 ? O1 PO4 C 161 >MET?C 142 29.43 -3.26 60.79 33.57 -2.64 59.75 31.50 -2.95 60.27 2 0 30.22 -999 ? C6 PG4 B 164 >ALA^C 143 29.73 -6.69 62.30 29.19 -7.99 61.65 29.46 -7.34 61.98 2 0 30.81 -999 ? O1 PO4 C 161 >ALA^C 144 32.97 -7.83 63.90 33.08 -8.80 65.09 33.03 -8.32 64.49 2 0 30.90 -999 ? O1 PO4 C 161 >ASP^C 145 33.08 -11.15 60.37 31.25 -10.88 59.32 32.17 -11.01 59.84 2 0 34.97 -999 ? O1 PO4 C 161 >GLY^C 146 33.71 -6.74 58.51 33.01 -7.13 58.60 33.36 -6.93 58.55 1 0 34.24 -999 ? C6 PG4 B 164 >THR^C 147 30.30 -7.31 56.86 29.85 -9.39 57.03 30.08 -8.35 56.94 2 0 35.24 -999 ? O1 PO4 C 161 >LYS^C 148 27.63 -4.64 57.20 31.84 -2.39 54.63 29.73 -3.52 55.92 2 0 33.41 -999 ? C6 PG4 B 164 >LYS^C 149 23.89 -3.98 57.25 18.91 -6.96 58.05 21.40 -5.47 57.65 2 0 30.39 -999 ? O1 PO4 C 161 >ILE^C 150 21.92 -0.13 55.04 22.85 0.84 55.03 22.38 0.36 55.03 3 0 30.63 -999 ? O1 PO4 C 161 >TRP^C 151 21.17 -1.86 60.80 17.92 -3.67 62.06 19.55 -2.77 61.43 3 0 25.47 -999 ? O1 PO4 C 161 >THR^C 152 16.94 3.10 58.58 15.62 3.68 56.97 16.28 3.39 57.77 2 0 26.14 -999 ? C2 PEG C 165 >VAL^C 153 16.14 4.71 61.99 17.54 4.54 63.70 16.84 4.63 62.84 3 0 21.36 -999 ? O1 PO4 C 161 >LYS^C 154 12.92 6.69 62.46 7.96 8.69 59.21 10.44 7.69 60.84 2 0 19.67 -999 ? C2 PEG C 165 >VAL^C 155 11.78 8.23 65.70 13.77 8.73 66.63 12.78 8.48 66.17 3 0 16.18 -999 ? C2 PEG C 165 >THR^C 156 8.88 10.26 66.98 7.31 9.07 66.06 8.09 9.66 66.52 2 0 13.10 -999 ? C2 PEG C 165 >LEU^C 157 9.23 13.27 70.31 10.35 13.99 72.04 9.79 13.63 71.17 3 0 10.35 -999 ? C2 PEG C 165 >ASN^C 158 4.36 11.29 72.72 3.59 10.48 70.97 3.98 10.89 71.84 2 0 7.03 -999 ? C2 PEG C 165 >PRO^D 32 -5.76 28.99 45.16 -4.00 29.52 46.49 -4.88 29.26 45.82 3 0 8.44 -999 ? O2 PO4 D 163 >ALA^D 33 -1.30 28.86 43.66 -1.48 29.65 42.36 -1.39 29.25 43.01 2 0 5.08 -999 ? O2 PO4 D 163 >GLU^D 35 -0.99 28.98 49.97 -3.02 28.71 50.54 -2.00 28.84 50.25 2 0 11.43 -999 ? O2 PO4 D 163 >GLU^D 36 0.10 24.80 44.82 -0.48 24.65 42.83 -0.19 24.72 43.82 2 0 -2.93 -999 ? O2 PO4 D 163s >ALA^D 37 5.21 23.24 47.33 5.58 23.50 48.80 5.40 23.37 48.07 2 0 9.00 -999 ? O4 PO4 D 163 >GLU^D 38 2.23 19.98 45.16 2.03 18.63 46.73 2.13 19.30 45.94 2 0 8.98 -999 ? O3 PO4 D 163 >ILE^D 39 8.04 16.65 43.90 9.40 16.07 44.01 8.72 16.36 43.95 3 0 11.31 -999 ? O3 PO4 D 163 >THR^D 40 5.12 16.90 40.15 4.64 18.92 39.55 4.88 17.91 39.85 2 0 5.73 -999 ? O3 PO4 D 163 >LYS^D 41 7.61 14.71 38.24 9.38 14.47 32.06 8.50 14.59 35.15 2 0 14.15 -999 ? O3 PO4 D 163 >VAL^D 42 10.78 12.72 38.91 11.27 11.87 40.91 11.02 12.29 39.91 3 0 14.88 -999 ? O3 PO4 D 163 >GLY^D 43 13.13 12.04 35.99 13.52 12.16 36.71 13.33 12.10 36.35 1 0 16.82 -999 ? O3 PO4 D 163 >ALA^D 44 16.70 10.89 35.42 16.99 9.55 36.16 16.85 10.22 35.79 2 0 21.24 -999 ? O3 PO4 D 163 >TYR^D 45 19.09 13.35 31.71 17.35 14.75 30.06 18.22 14.05 30.89 3 0 21.10 -999 ? O3 PO4 D 163 >HIS^D 46 23.89 6.96 31.74 25.80 6.10 31.68 24.85 6.53 31.71 3 0 30.00 -999 ? O3 PO4 D 163 >ARG^D 47 25.48 14.57 33.00 24.09 17.07 34.12 24.78 15.82 33.56 2 0 24.17 -999 ? O3 PO4 D 163 >PHE^D 48 27.54 8.60 27.96 25.67 8.76 25.89 26.61 8.68 26.93 3 0 31.81 -999 ? O3 PO4 D 163 >TYR^D 49 33.49 11.99 30.52 33.42 13.32 32.99 33.46 12.66 31.76 3 0 34.71 -999 ? O3 PO4 D 163 >SER^D 50 32.11 11.75 24.78 31.10 12.43 22.68 31.60 12.09 23.73 2 0 35.82 -999 ? O3 PO4 D 163 >GLY^D 51 34.97 12.01 22.29 34.23 12.36 22.20 34.60 12.19 22.24 1 0 37.16 -999 ? C4 PEG A 166 >ASP^D 52 31.47 14.53 19.96 30.86 12.72 19.11 31.16 13.62 19.54 2 0 37.00 -999 ? C4 PEG A 166 >LYS^D 53 33.55 18.31 20.79 39.17 17.39 20.96 36.36 17.85 20.88 2 0 -31.21 -999 ? C4 PEG A 166s >ASP^D 54 31.82 22.47 22.24 30.76 24.30 22.12 31.29 23.38 22.18 2 0 26.61 -999 ? C4 PEG A 166 >ALA^D 55 32.60 23.27 17.54 31.66 23.39 16.34 32.13 23.33 16.94 2 0 26.51 -999 ? C4 PEG A 166 >ILE^D 56 31.71 27.52 19.75 31.63 28.74 18.91 31.67 28.13 19.33 3 0 22.31 -999 ? C4 PEG A 166 >THR^D 57 35.35 25.90 21.87 34.05 25.53 23.53 34.70 25.72 22.70 2 0 24.76 -999 ? C4 PEG A 166 >GLY^D 58 36.93 22.59 20.83 36.54 22.74 21.54 36.74 22.66 21.19 1 0 -26.31 -999 ? C4 PEG A 166s >GLU^D 59 36.03 21.61 26.92 35.19 22.72 28.55 35.61 22.17 27.74 2 0 28.81 -999 ? C4 PEG A 166 >ASN^D 60 35.61 16.64 25.60 37.16 15.77 24.41 36.39 16.20 25.01 2 0 33.63 -999 ? C4 PEG A 166 >ILE^D 61 30.14 17.72 24.59 29.73 17.25 23.95 29.94 17.49 24.27 3 0 32.83 -999 ? O3 PO4 D 163 >VAL^D 62 29.33 15.17 28.06 29.45 14.96 30.22 29.39 15.07 29.14 3 0 30.97 -999 ? O3 PO4 D 163 >ALA^D 63 26.45 13.33 26.48 26.66 12.27 25.38 26.55 12.80 25.93 2 0 31.00 -999 ? O3 PO4 D 163 >GLU^D 64 22.01 14.47 28.94 21.47 15.77 30.55 21.74 15.12 29.75 2 0 23.26 -999 ? O3 PO4 D 163 >LYS^D 65 20.25 10.06 27.75 18.37 7.44 23.35 19.31 8.75 25.55 2 0 -28.36 -999 ? O3 PO4 D 163s >GLU^D 66 14.78 11.27 30.60 13.25 12.70 30.73 14.02 11.99 30.66 2 0 -18.26 -999 ? O3 PO4 D 163s >LEU^D 67 16.35 6.61 32.70 18.42 5.95 33.06 17.39 6.28 32.88 3 0 24.45 -999 ? O3 PO4 D 163 >ASP^D 68 12.08 4.39 30.04 12.47 4.54 27.97 12.27 4.46 29.00 2 0 24.82 -999 ? O3 PO4 D 163 >ARG^D 69 9.63 9.99 34.34 7.91 10.68 31.92 8.77 10.34 33.13 2 0 16.28 -999 ? O3 PO4 D 163 >THR^D 70 7.19 5.64 35.89 6.87 3.51 36.04 7.03 4.58 35.96 2 0 21.11 -999 ? O3 PO4 D 163 >ASN^D 71 6.16 9.38 38.52 7.96 10.30 37.82 7.06 9.84 38.17 2 0 14.93 -999 ? O3 PO4 D 163 >ASN^D 72 4.14 5.88 42.48 2.33 5.40 43.54 3.24 5.64 43.01 2 0 18.75 -999 ? O3 PO4 D 163 >ILE^D 73 3.97 11.90 42.92 4.73 13.02 42.44 4.35 12.46 42.68 3 0 12.04 -999 ? O3 PO4 D 163 >ASP^D 74 2.24 9.64 48.17 1.01 9.77 49.92 1.62 9.71 49.04 2 0 17.47 -999 ? O3 PO4 D 163 >SER^D 75 1.26 14.39 47.59 0.20 16.56 47.32 0.73 15.47 47.46 2 0 10.76 -999 ? O3 PO4 D 163 >GLU^D 76 -2.24 12.84 52.54 -3.61 14.42 52.57 -2.92 13.63 52.55 2 0 16.91 -999 ? O3 PO4 D 163 >HIS^D 77 1.35 10.58 53.39 -0.48 9.77 54.04 0.43 10.18 53.71 3 0 19.74 -999 ? O3 PO4 D 163 >GLY^D 78 5.32 14.17 50.39 5.17 13.37 50.52 5.24 13.77 50.45 1 0 15.09 -999 ? O3 PO4 D 163 >VAL^D 79 6.70 10.90 48.92 6.83 9.10 50.17 6.76 10.00 49.55 3 0 17.87 -999 ? O3 PO4 D 163 >ALA^D 80 7.85 10.94 45.26 8.41 12.27 44.72 8.13 11.60 44.99 2 0 14.41 -999 ? O3 PO4 D 163 >THR^D 81 8.89 7.55 43.89 7.56 6.23 44.98 8.22 6.89 44.43 2 0 19.31 -999 ? O3 PO4 D 163 >ALA^D 82 10.22 6.67 40.42 11.08 7.78 39.81 10.65 7.22 40.12 2 0 18.58 -999 ? O3 PO4 D 163 >VAL^D 83 11.17 3.45 38.67 10.22 1.51 38.95 10.70 2.48 38.81 3 0 23.12 -999 ? O3 PO4 D 163 >PHE^D 84 14.55 6.21 36.69 13.91 8.67 37.81 14.23 7.44 37.25 3 0 20.76 -999 ? O3 PO4 D 163 >THR^D 85 14.49 1.58 33.03 12.52 0.78 32.64 13.50 1.18 32.83 2 0 26.28 -999 ? O3 PO4 D 163 >ILE^D 86 18.63 1.16 30.63 19.92 0.91 31.02 19.28 1.03 30.82 3 0 30.04 -999 ? O3 PO4 D 163 >PRO^D 87 16.28 5.06 27.57 16.50 2.85 27.60 16.39 3.96 27.59 3 0 27.37 -999 ? O3 PO4 D 163 >ALA^D 88 17.34 0.54 24.07 16.38 0.02 22.95 16.86 0.28 23.51 2 0 32.40 -999 ? O3 PO4 D 163 >ALA^D 89 20.61 1.31 22.28 21.54 0.31 21.65 21.07 0.81 21.96 2 0 35.51 -999 ? O3 PO4 D 163 >GLY^D 90 20.19 4.31 19.99 20.98 4.13 20.16 20.58 4.22 20.07 1 0 33.15 -999 ? O3 PO4 D 163 >GLY^D 91 22.16 6.63 17.73 22.36 6.24 18.38 22.26 6.44 18.06 1 0 34.43 -999 ? O3 PO4 D 163 >LYS^D 92 25.19 7.24 19.89 28.55 11.67 17.06 26.87 9.45 18.47 2 0 37.08 -999 ? O3 PO4 D 163 >PHE^D 93 22.39 5.20 24.90 21.83 4.30 27.47 22.11 4.75 26.19 3 0 30.94 -999 ? O3 PO4 D 163 >THR^D 94 25.72 1.99 22.65 27.79 2.52 22.66 26.76 2.25 22.65 2 0 37.67 -999 ? O3 PO4 D 163 >GLU^D 95 23.70 -2.98 22.95 23.77 -3.69 20.95 23.73 -3.34 21.95 2 0 39.80 -999 ? O3 PO4 D 163 >ALA^D 96 28.36 -0.86 26.19 29.73 -0.56 25.52 29.04 -0.71 25.86 2 0 39.72 -999 ? O3 PO4 D 163 >GLU^D 97 26.81 4.94 27.68 28.60 5.20 28.80 27.70 5.07 28.24 2 0 34.50 -999 ? O3 PO4 D 163 >ARG^D 98 21.17 -0.30 25.94 19.29 -2.04 27.73 20.23 -1.17 26.84 2 0 33.36 -999 ? O3 PO4 D 163 >ALA^D 99 25.78 -1.50 30.85 26.79 -2.53 30.28 26.29 -2.01 30.57 2 0 37.56 -999 ? O3 PO4 D 163 >LYS^D 100 27.24 1.48 32.73 32.28 2.61 29.29 29.76 2.04 31.01 2 0 38.67 -999 ? O3 PO4 D 163 >VAL^D 101 23.92 3.01 33.87 22.09 3.66 32.83 23.01 3.33 33.35 3 0 30.24 -999 ? O3 PO4 D 163 >SER^D 102 23.95 2.99 37.69 25.48 2.44 39.54 24.72 2.72 38.62 2 0 -32.07 -999 ? O3 PO4 D 163s >LEU^D 103 21.18 3.88 41.63 19.02 3.78 41.54 20.10 3.83 41.58 3 0 27.33 -999 ? O3 PO4 D 163 >SER^D 104 25.56 5.27 42.09 27.25 4.00 40.88 26.40 4.64 41.49 2 0 32.49 -999 ? O3 PO4 D 163 >ASN^D 105 27.47 7.72 38.86 28.29 9.30 37.70 27.88 8.51 38.28 2 0 30.51 -999 ? O3 PO4 D 163 >LEU^D 106 21.65 8.42 38.55 20.12 7.56 37.28 20.89 7.99 37.91 3 0 25.02 -999 ? O3 PO4 D 163 >VAL^D 107 21.35 12.72 37.45 22.14 14.31 36.14 21.75 13.52 36.80 3 0 22.86 -999 ? O3 PO4 D 163 >VAL^D 108 17.85 12.98 38.97 16.91 11.66 40.48 17.38 12.32 39.72 3 0 19.58 -999 ? O3 PO4 D 163 >TYR^D 109 14.84 16.12 35.79 13.14 15.09 33.83 13.99 15.60 34.81 3 0 15.59 -999 ? O3 PO4 D 163 >VAL^D 110 12.23 17.02 39.46 12.53 16.98 41.67 12.38 17.00 40.56 3 0 12.88 -999 ? O3 PO4 D 163 >ASN^D 111 8.51 19.31 37.35 9.39 19.09 35.40 8.95 19.20 36.38 2 0 9.98 -999 ? O3 PO4 D 163 >VAL^D 112 8.17 21.51 41.35 9.97 22.20 42.39 9.07 21.86 41.87 3 0 7.92 -999 ? O4 PO4 D 163 >SER^D 113 5.26 23.91 41.69 3.89 22.98 43.46 4.58 23.44 42.58 2 0 -4.10 -999 ? O4 PO4 D 163s >THR^D 114 5.58 27.24 39.93 4.49 28.16 38.33 5.03 27.70 39.13 2 0 -3.68 -999 ? O1 PO4 D 163s >ALA^D 115 7.81 29.59 41.94 6.84 30.71 42.22 7.33 30.15 42.08 2 0 7.22 -999 ? O4 PO4 D 163 >ALA^D 116 8.71 26.90 44.54 8.02 25.53 44.71 8.37 26.21 44.63 2 0 7.12 -999 ? O4 PO4 D 163 >VAL^D 118 14.16 23.26 46.63 14.14 21.47 45.42 14.15 22.37 46.03 3 0 13.51 -999 ? O4 PO4 D 163 >THR^D 119 16.55 22.83 49.55 16.80 24.20 51.18 16.68 23.52 50.36 2 0 18.07 -999 ? O4 PO4 D 163 >PRO^D 120 19.70 20.17 48.00 18.21 20.18 49.70 18.95 20.18 48.85 3 0 19.43 -999 ? O4 PO4 D 163 >LEU^D 121 16.89 17.88 54.14 15.34 19.35 54.52 16.11 18.61 54.33 3 0 20.69 -999 ? O4 PO4 D 163 >ASP^D 122 20.00 14.77 55.61 18.38 15.00 57.02 19.19 14.89 56.32 2 0 25.29 -999 ? O4 PO4 D 163 >GLY^D 123 23.39 14.91 52.90 22.60 14.83 52.71 23.00 14.87 52.81 1 0 26.69 -999 ? O4 PO4 D 163 >SER^D 124 21.02 14.82 49.90 18.80 14.40 50.77 19.91 14.61 50.33 2 0 22.40 -999 ? O4 PO4 D 163 >PRO^D 125 21.58 13.53 45.74 22.14 15.30 47.04 21.86 14.41 46.39 3 0 23.33 -999 ? O4 PO4 D 163 >LYS^D 126 21.27 18.55 44.37 24.77 23.94 44.56 23.02 21.24 44.47 2 0 23.03 -999 ? O4 PO4 D 163 >PHE^D 127 16.64 17.53 42.38 15.03 16.31 44.30 15.83 16.92 43.34 3 0 16.37 -999 ? O4 PO4 D 163 >GLY^D 128 20.56 18.08 38.04 20.95 17.71 38.63 20.75 17.90 38.33 1 0 19.98 -999 ? O3 PO4 D 163 >VAL^D 129 23.97 16.83 39.15 24.37 18.07 40.93 24.17 17.45 40.04 3 0 23.48 -999 ? O4 PO4 D 163 >PRO^D 130 26.95 14.25 37.33 25.34 14.05 38.89 26.15 14.15 38.11 3 0 26.52 -999 ? O3 PO4 D 163 >ALA^D 131 24.96 11.81 42.39 23.97 12.74 43.08 24.46 12.28 42.73 2 0 25.33 -999 ? O3 PO4 D 163 >ASP^D 132 25.47 8.44 45.70 24.94 6.70 46.78 25.21 7.57 46.24 2 0 29.94 -999 ? O3 PO4 D 163 >TRP^D 133 20.70 10.56 42.36 17.60 11.84 44.41 19.15 11.20 43.38 3 0 22.05 -999 ? O3 PO4 D 163 >THR^D 134 21.28 4.26 45.79 23.42 3.80 46.01 22.35 4.03 45.90 2 0 30.38 -999 ? O3 PO4 D 163 >ARG^D 135 22.17 5.78 51.53 22.65 8.71 52.29 22.41 7.24 51.91 2 0 28.92 -999 ? O4 PO4 D 163 >GLU^D 136 15.32 7.51 51.72 13.65 7.06 52.93 14.48 7.29 52.33 2 0 24.71 -999 ? O3 PO4 D 163 >HIS^D 137 19.10 11.34 48.52 20.90 10.26 48.47 20.00 10.80 48.49 3 0 24.39 -999 ? O3 PO4 D 163 >LYS^D 138 14.99 14.29 51.47 12.47 10.57 54.52 13.73 12.43 53.00 2 0 22.78 -999 ? O4 PO4 D 163 >TYR^D 139 15.10 17.12 48.17 17.18 15.73 46.98 16.14 16.43 47.58 3 0 18.04 -999 ? O4 PO4 D 163 >SER^D 140 12.41 20.87 51.69 11.76 22.60 53.23 12.08 21.73 52.46 2 0 16.05 -999 ? O4 PO4 D 163 >VAL^D 141 10.30 22.48 48.96 9.61 21.48 47.15 9.95 21.98 48.05 3 0 11.28 -999 ? O4 PO4 D 163 >MET?D 142 9.17 26.01 49.78 10.63 29.40 52.03 9.90 27.71 50.91 2 0 14.69 -999 ? O4 PO4 D 163 >ALA^D 143 6.24 27.65 48.04 4.79 27.39 48.44 5.52 27.52 48.24 2 0 8.38 -999 ? O4 PO4 D 163 >ALA^D 144 6.30 31.30 47.02 5.68 31.89 45.75 5.99 31.59 46.38 2 0 8.90 -999 ? O4 PO4 D 163 >ASP^D 145 2.80 32.04 50.34 2.25 30.15 51.12 2.53 31.09 50.73 2 0 11.40 -999 ? O4 PO4 D 163 >GLY^D 146 6.79 30.52 52.55 6.22 30.08 52.22 6.51 30.30 52.39 1 0 13.68 -999 ? O4 PO4 D 163 >THR^D 147 4.96 27.20 52.96 2.86 26.64 52.88 3.91 26.92 52.92 2 0 12.23 -999 ? O4 PO4 D 163 >LYS^D 148 7.53 24.42 53.27 12.39 26.84 56.58 9.96 25.63 54.93 2 0 18.94 -999 ? O4 PO4 D 163 >LYS^D 149 6.85 20.78 52.51 2.01 17.83 49.74 4.43 19.31 51.13 2 0 11.81 -999 ? O4 PO4 D 163 >ILE^D 150 9.36 17.27 54.62 10.69 17.65 55.01 10.03 17.46 54.82 3 0 18.03 -999 ? O4 PO4 D 163 >TRP^D 151 7.95 18.06 48.71 5.49 15.61 46.91 6.72 16.83 47.81 3 0 12.07 -999 ? O4 PO4 D 163 >THR^D 152 11.23 12.10 50.27 11.26 10.67 51.84 11.24 11.38 51.06 2 0 20.55 -999 ? O3 PO4 D 163 >VAL^D 153 12.45 11.07 46.84 12.89 12.55 45.25 12.67 11.81 46.04 3 0 17.67 -999 ? O3 PO4 D 163 >LYS^D 154 13.09 7.35 46.23 16.25 3.29 47.83 14.67 5.32 47.03 2 0 26.59 -999 ? O3 PO4 D 163 >VAL^D 155 14.21 5.96 42.90 15.37 7.69 42.18 14.79 6.83 42.54 3 0 21.73 -999 ? O3 PO4 D 163 >THR^D 156 15.01 2.50 41.70 13.36 1.41 42.55 14.18 1.96 42.12 2 0 25.44 -999 ? O3 PO4 D 163 >LEU^D 157 17.95 1.36 38.29 18.97 1.94 36.48 18.46 1.65 37.38 3 0 27.89 -999 ? O3 PO4 D 163 >ASN^D 158 13.30 -2.13 36.92 12.21 -2.06 38.80 12.75 -2.10 37.86 2 0 27.88 -999 ? O3 PO4 D 163 >LYS^D 159 17.46 -3.68 34.85 22.68 -2.87 37.23 20.07 -3.27 36.04 2 0 -34.05 -999 ? O3 PO4 D 163s