REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 09-SEP-04 1XE8 COMPND HYPOTHETICAL 22.5 KDA PROTEIN IN TUB1-CPR3 INTERGEN COMPND 3 REGION; COMPND 4 CHAIN: A, B, C; COMPND 5 SYNONYM: YML079WP; COMPND 6 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: SACCHAROMYCES CEREVISIAE; SOURCE 3 ORGANISM_COMMON: BAKER'S YEAST; SOURCE 4 ORGANISM_TAXID: 4932; SOURCE 5 GENE: YML079W; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3) PLYS; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PCRT7-CT-TOPO AUTHOR C.-Z.ZHOU,P.MEYER,S.QUEVILLON-CHERUEL,I.LI DE LA SIERRA-GALLAY, AUTHOR 2 B.COLLINET,M.GRAILLE,N.LEULLIOT,I.SOREL,J.JANIN,H.VAN TILBEURGH HET MSE A 23 8 HET MSE A 58 8 HET MSE A 73 8 HET MSE B 23 8 HET MSE B 58 8 HET MSE B 73 8 HET MSE C 23 8 HET MSE C 58 8 HET MSE C 73 8 HET ADE A 500 10 HET CIT A1102 13 HET GOL C1901 6 SITE 1 AC1 7 HIS A 42 GLU A 50 ILE A 82 PHE A 171 SITE 1 AC2 10 TYR A 56 GLN A 78 HOH A1141 VAL B 60 SITE 1 AC3 5 PHE C 48 GLU C 50 PHE C 171 HOH C1911 >ALA.A 9 180.07 153.14 36.34 179.43 153.62 37.66 179.75 153.38 37.00 2 0 25.40 -999 ? C8 ADE A 500 >ASN.A 10 180.16 148.75 36.49 180.73 146.67 36.56 180.44 147.71 36.52 2 0 24.13 -999 ? C8 ADE A 500 >ALA.A 11 184.58 149.32 36.59 184.98 149.21 35.13 184.78 149.26 35.86 2 0 21.95 -999 ? C8 ADE A 500 >ALA.A 12 186.45 152.13 38.28 186.94 151.40 39.53 186.70 151.76 38.91 2 0 26.35 -999 ? C8 ADE A 500 >ILE.A 13 188.26 155.27 35.21 187.66 155.90 34.32 187.96 155.59 34.76 3 0 22.09 -999 ? N9 ADE A 500 >GLU.A 14 191.26 153.03 39.37 191.20 151.63 40.96 191.23 152.33 40.16 2 0 28.29 -999 ? N9 ADE A 500 >PRO.A 15 193.38 156.00 33.81 194.21 154.14 34.70 193.79 155.07 34.25 3 0 22.71 -999 ? N9 ADE A 500 >ALA~A 16 197.90 152.07 34.51 198.25 150.79 33.76 198.07 151.43 34.13 2 0 23.89 -999 ? N9 ADE A 500 >SER~A 17 201.16 153.98 34.19 202.99 152.33 34.41 202.07 153.15 34.30 2 0 27.08 -999 ? N9 ADE A 500 >PHE~A 18 201.55 150.80 30.31 200.89 148.25 31.29 201.22 149.53 30.80 3 0 23.25 -999 ? N9 ADE A 500 >VAL~A 19 197.98 154.44 29.89 196.00 153.59 30.16 196.99 154.02 30.03 3 0 20.17 -999 ? N9 ADE A 500 >LYS~A 20 198.50 157.87 31.43 197.45 157.77 37.73 197.97 157.82 34.58 2 0 27.72 -999 ? N9 ADE A 500 >VAL~A 21 202.01 158.26 29.97 203.68 159.30 30.90 202.85 158.78 30.43 3 0 25.01 -999 ? N9 ADE A 500 >PRO.A 22 201.29 157.70 25.73 202.08 156.48 27.42 201.69 157.09 26.58 3 0 21.17 -999 ? N9 ADE A 500 >MET?A 23 205.53 154.14 26.29 206.10 150.59 28.60 205.82 152.36 27.45 2 0 25.18 -999 ? N9 ADE A 500 >PRO.A 24 209.55 154.48 24.67 207.48 154.77 23.94 208.51 154.63 24.30 3 0 24.88 -999 ? N3 ADE A 500 >GLU.A 25 209.34 150.48 20.47 209.08 152.02 19.06 209.21 151.25 19.76 2 0 23.02 -999 ? N3 ADE A 500 >PRO.A 26 205.15 148.24 20.24 205.86 148.79 22.27 205.50 148.52 21.26 3 0 21.07 -999 ? N3 ADE A 500 >PRO~A 27 204.95 144.38 24.49 206.61 145.48 23.48 205.78 144.93 23.98 3 0 23.31 -999 ? N9 ADE A 500 >SER~A 28 208.59 143.21 20.48 210.21 141.62 21.28 209.40 142.42 20.88 2 0 27.19 -999 ? N9 ADE A 500 >SER~A 29 205.95 140.49 20.33 204.83 140.40 22.50 205.39 140.44 21.41 2 0 23.57 -999 ? C8 ADE A 500 >LEU~A 30 202.74 144.10 20.76 201.41 143.57 22.39 202.07 143.83 21.57 3 0 19.54 -999 ? N9 ADE A 500 >GLN~A 31 207.25 146.56 17.53 206.34 147.70 15.98 206.79 147.13 16.76 2 0 20.10 -999 ? N3 ADE A 500 >GLN~A 32 207.67 139.81 16.25 208.68 138.93 14.58 208.18 139.37 15.42 2 0 25.17 -999 ? N1 ADE A 500 >LEU~A 33 201.31 140.77 16.43 199.20 140.97 16.79 200.25 140.87 16.61 3 0 17.67 -999 ? N7 ADE A 500 >ILE~A 34 202.22 145.84 14.90 201.90 147.16 15.53 202.06 146.50 15.22 3 0 16.34 -999 ? N3 ADE A 500 >ASN~A 35 205.66 144.31 11.38 206.37 146.04 12.39 206.01 145.18 11.89 2 0 19.82 -999 ? C2 ADE A 500 >ASP~A 36 203.35 139.46 11.01 205.31 139.04 11.69 204.33 139.25 11.35 2 0 21.71 -999 ? N6 ADE A 500 >TRP~A 37 199.31 139.07 11.62 196.71 138.80 14.55 198.01 138.94 13.08 3 0 16.06 -999 ? N6 ADE A 500 >GLN~A 38 201.31 144.17 6.55 201.09 144.12 4.42 201.20 144.15 5.48 2 0 16.18 -999 ? N1 ADE A 500 >LEU.A 39 197.86 146.42 12.68 196.98 144.60 13.43 197.42 145.51 13.05 3 0 12.17 -999 ? N1 ADE A 500 >ILE^A 40 197.81 151.14 9.65 197.15 150.81 8.29 197.48 150.97 8.97 3 0 9.89 -999 ? C2 ADE A 500 >LYS^A 41 197.56 153.42 13.51 201.64 156.08 17.41 199.60 154.75 15.46 2 0 15.86 -999 ? N3 ADE A 500 >HIS.A 42 191.47 153.75 14.17 189.52 154.05 13.44 190.49 153.90 13.80 3 0 -4.20 -999 ? N3 ADE A 500s >ARG.A 43 190.33 158.90 11.08 189.17 159.63 8.34 189.75 159.27 9.71 2 0 7.62 -999 ? C2 ADE A 500 >GLU.A 44 188.90 156.57 17.91 187.92 156.12 16.11 188.41 156.34 17.01 2 0 5.64 -999 ? N9 ADE A 500 >GLY.A 45 194.65 155.46 18.65 194.04 154.92 18.22 194.34 155.19 18.44 1 0 10.73 -999 ? N9 ADE A 500 >GLY.A 46 195.68 151.83 18.82 195.79 152.36 18.16 195.73 152.10 18.49 1 0 10.99 -999 ? N9 ADE A 500 >TYR^A 47 198.66 149.45 16.16 201.00 150.74 16.95 199.83 150.10 16.55 3 0 13.72 -999 ? N3 ADE A 500 >PHE^A 48 192.28 150.01 12.11 192.07 151.51 9.74 192.17 150.76 10.93 3 0 4.82 -999 ? C2 ADE A 500 >LYS^A 49 193.06 146.52 10.07 195.03 144.09 6.09 194.04 145.30 8.08 2 0 10.58 -999 ? N6 ADE A 500 >GLU^A 50 187.90 146.65 6.60 187.00 148.18 5.47 187.45 147.41 6.03 2 0 -3.91 -999 ? N6 ADE A 500s >THR^A 51 189.89 142.39 7.18 190.42 141.55 9.05 190.15 141.97 8.11 2 0 8.68 -999 ? N6 ADE A 500 >ASP^A 52 185.72 140.93 6.30 184.35 140.00 4.99 185.03 140.46 5.65 2 0 9.33 -999 ? O4 CIT A1102 >ARG^A 53 184.38 147.77 2.51 183.90 149.96 4.60 184.14 148.87 3.56 2 0 5.21 -999 ? N6 ADE A 500 >SER.A 54 180.68 142.57 2.59 178.38 141.86 2.59 179.53 142.21 2.59 2 0 4.61 -999 ? O3 CIT A1102 >PRO.A 55 181.41 140.27 -0.80 180.43 142.23 -0.49 180.92 141.25 -0.65 3 0 7.16 -999 ? O3 CIT A1102 >TYR.A 56 175.94 140.65 -0.34 176.08 138.10 -1.42 176.01 139.38 -0.88 3 0 -3.24 -999 ? O3 CIT A1102s >THR^A 57 175.37 146.55 -0.38 175.84 147.29 -2.36 175.60 146.92 -1.37 2 0 9.14 -999 ? O3 CIT A1102 >MET?A 58 172.24 147.82 1.36 173.05 146.86 5.51 172.65 147.34 3.43 2 0 8.29 -999 ? O5 CIT A1102 >GLU^A 59 169.62 150.86 -1.29 170.91 152.08 -2.44 170.26 151.47 -1.87 2 0 13.22 -999 ? O6 CIT A1102 >VAL^A 60 170.06 152.94 4.41 171.33 152.24 6.01 170.70 152.59 5.21 3 0 13.59 -999 ? O5 CIT A1102 >GLU^A 61 165.65 155.89 5.11 164.98 153.86 5.06 165.31 154.88 5.09 2 0 16.24 -999 ? O5 CIT A1102 >LYS^A 62 170.54 158.67 6.99 175.63 160.94 7.57 173.09 159.81 7.28 2 0 14.90 -999 ? N3 ADE A 500 >PRO.A 63 170.41 161.34 10.43 169.80 161.41 8.29 170.10 161.37 9.36 3 0 19.26 -999 ? N9 ADE A 500 >VAL.A 64 171.32 165.04 6.63 171.31 165.37 4.49 171.32 165.21 5.56 3 0 21.22 -999 ? N3 ADE A 500 >ASN.A 70 164.71 166.31 5.05 164.08 165.27 3.28 164.40 165.79 4.16 2 0 27.03 -999 ? O5 CIT A1102 >THR.A 71 166.84 162.17 5.71 165.73 160.60 6.70 166.28 161.39 6.20 2 0 22.51 -999 ? O5 CIT A1102 >GLU^A 72 170.43 161.40 1.03 172.15 162.58 0.80 171.29 161.99 0.91 2 0 20.77 -999 ? C2 ADE A 500 >MET?A 73 169.40 157.36 1.20 166.91 155.32 2.00 168.15 156.34 1.60 2 0 16.66 -999 ? O5 CIT A1102 >VAL^A 74 173.01 156.27 1.25 173.56 157.28 3.08 173.28 156.78 2.17 3 0 16.61 -999 ? N6 ADE A 500 >THR^A 75 174.38 152.90 0.35 174.84 152.50 -1.74 174.61 152.70 -0.69 2 0 13.65 -999 ? O3 CIT A1102 >ARG^A 76 176.90 153.44 4.90 177.24 156.32 3.96 177.07 154.88 4.43 2 0 12.51 -999 ? N1 ADE A 500 >ASN^A 77 179.83 147.18 2.66 181.08 147.98 1.14 180.45 147.58 1.90 2 0 9.65 -999 ? N6 ADE A 500 >GLN.A 78 174.92 143.73 3.06 173.78 141.94 2.87 174.35 142.84 2.96 2 0 -2.82 -999 ? O3 CIT A1102s >SER.A 79 179.20 144.60 7.13 179.51 142.21 7.02 179.35 143.41 7.07 2 0 7.17 -999 ? O4 CIT A1102 >THR^A 80 182.84 145.31 7.97 182.66 147.39 7.73 182.75 146.35 7.85 2 0 4.30 -999 ? N6 ADE A 500 >LEU^A 81 185.46 142.04 9.97 186.18 140.70 11.50 185.82 141.37 10.74 3 0 7.98 -999 ? N6 ADE A 500 >ILE^A 82 188.53 146.42 12.03 188.03 147.61 12.48 188.28 147.01 12.25 3 0 -3.80 -999 ? N7 ADE A 500s >TYR^A 83 192.51 141.71 13.59 192.79 138.96 13.21 192.65 140.33 13.40 3 0 11.70 -999 ? N6 ADE A 500 >TYR^A 84 190.70 148.50 17.91 191.29 151.03 18.92 190.99 149.77 18.42 3 0 7.34 -999 ? N9 ADE A 500 >LEU^A 85 195.93 145.82 18.39 197.54 144.79 19.36 196.74 145.31 18.88 3 0 13.47 -999 ? C8 ADE A 500 >LEU^A 86 194.71 148.92 23.13 193.24 150.49 22.94 193.98 149.70 23.03 3 0 12.71 -999 ? N9 ADE A 500 >THR.A 87 199.26 148.57 23.25 200.05 148.42 21.27 199.66 148.50 22.26 2 0 16.32 -999 ? N9 ADE A 500 >PRO.A 88 202.87 148.33 25.57 201.23 149.80 25.32 202.05 149.07 25.45 3 0 20.18 -999 ? N9 ADE A 500 >ASP.A 89 203.02 151.24 21.31 203.43 152.46 19.71 203.23 151.85 20.51 2 0 18.10 -999 ? N3 ADE A 500 >SER.A 90 199.47 153.71 22.16 199.01 152.90 19.92 199.24 153.31 21.04 2 0 14.48 -999 ? N3 ADE A 500 >PRO.A 91 198.24 153.78 26.33 197.53 152.80 24.46 197.88 153.29 25.39 3 0 16.98 -999 ? N9 ADE A 500 >ILE^A 92 194.07 156.10 24.92 193.80 157.06 25.93 193.93 156.58 25.42 3 0 15.32 -999 ? N9 ADE A 500 >GLY^A 93 191.16 154.66 21.80 191.10 155.17 22.59 191.13 154.92 22.19 1 0 10.42 -999 ? N9 ADE A 500 >LYS^A 94 189.82 158.18 22.25 194.56 162.25 23.07 192.19 160.21 22.66 2 0 16.74 -999 ? N9 ADE A 500 >PHE^A 95 185.36 159.68 24.99 184.83 158.72 27.56 185.10 159.20 26.28 3 0 15.24 -999 ? N9 ADE A 500 >HIS^A 96 185.28 156.61 18.37 185.56 154.55 18.68 185.42 155.58 18.52 3 0 6.77 -999 ? N9 ADE A 500 >LYS^A 97 180.69 158.10 18.36 176.95 162.62 18.15 178.82 160.36 18.26 2 0 15.28 -999 ? N9 ADE A 500 >ASN^A 98 179.72 154.52 15.51 181.63 154.42 14.60 180.68 154.47 15.06 2 0 5.64 -999 ? N9 ADE A 500 >ILE.A 99 175.57 156.34 12.34 174.66 157.43 12.43 175.11 156.89 12.38 3 0 12.36 -999 ? C8 ADE A 500 >ASN.A 100 175.81 151.36 12.66 175.13 152.21 10.81 175.47 151.78 11.74 2 0 10.86 -999 ? N7 ADE A 500 >ARG.A 101 173.48 146.74 16.27 172.57 144.92 18.53 173.02 145.83 17.40 2 0 15.15 -999 ? C8 ADE A 500 >ILE^A 102 180.42 148.84 17.13 181.65 149.35 16.44 181.03 149.09 16.79 3 0 5.97 -999 ? C8 ADE A 500 >ILE^A 103 179.34 143.16 17.19 178.47 142.09 16.91 178.91 142.62 17.05 3 0 10.94 -999 ? N7 ADE A 500 >HIS^A 104 183.15 146.13 20.69 182.60 148.09 20.18 182.87 147.11 20.43 3 0 8.41 -999 ? C8 ADE A 500 >ILE^A 105 184.53 139.32 19.25 183.43 138.45 19.65 183.98 138.88 19.45 3 0 13.18 -999 ? N7 ADE A 500 >LEU^A 106 187.46 139.66 24.32 189.25 139.66 25.53 188.35 139.66 24.92 3 0 16.14 -999 ? C8 ADE A 500 >GLN^A 107 189.72 137.73 19.03 190.31 137.91 17.01 190.02 137.82 18.02 2 0 13.61 -999 ? N7 ADE A 500 >ARG^A 108 195.17 135.76 22.50 193.88 133.29 23.81 194.52 134.53 23.15 2 0 21.78 -999 ? N7 ADE A 500 >GLY^A 109 194.47 140.38 26.65 193.77 140.12 26.60 194.12 140.25 26.62 1 0 18.96 -999 ? C8 ADE A 500 >LYS.A 110 192.52 142.86 28.75 192.00 138.78 32.31 192.26 140.82 30.53 2 0 23.26 -999 ? C8 ADE A 500 >GLY^A 111 191.04 146.32 28.35 190.54 145.86 28.86 190.79 146.09 28.60 1 0 16.58 -999 ? C8 ADE A 500 >GLN^A 112 187.82 149.99 31.85 188.55 150.31 33.84 188.18 150.15 32.85 2 0 20.81 -999 ? C8 ADE A 500 >TYR^A 113 185.14 149.36 25.84 186.22 148.61 23.38 185.68 148.99 24.61 3 0 11.47 -999 ? C8 ADE A 500 >VAL^A 114 184.01 153.91 29.04 184.98 155.35 30.34 184.49 154.63 29.69 3 0 16.96 -999 ? N9 ADE A 500 >LEU^A 115 179.69 153.76 27.15 180.08 151.90 26.13 179.89 152.83 26.64 3 0 14.78 -999 ? C8 ADE A 500 >VAL^A 116 179.03 158.24 27.58 179.91 160.14 28.03 179.47 159.19 27.81 3 0 17.89 -999 ? N9 ADE A 500 >TYR.A 117 174.51 155.83 27.46 174.88 153.07 27.26 174.69 154.45 27.36 3 0 18.31 -999 ? C8 ADE A 500 >PRO.A 118 172.25 159.42 23.98 173.84 160.36 25.20 173.04 159.89 24.59 3 0 19.39 -999 ? N9 ADE A 500 >ASP.A 119 170.58 160.79 28.87 171.46 159.09 29.69 171.02 159.94 29.28 2 0 23.37 -999 ? C8 ADE A 500 >GLY.A 120 174.96 162.20 29.93 174.67 161.48 29.96 174.82 161.84 29.94 1 0 22.88 -999 ? N9 ADE A 500 >GLN.A 121 174.45 156.53 32.42 172.75 155.26 32.53 173.60 155.90 32.47 2 0 23.69 -999 ? C8 ADE A 500 >VAL^A 122 178.67 157.33 32.12 180.52 158.43 32.37 179.60 157.88 32.24 3 0 21.23 -999 ? N9 ADE A 500 >LYS^A 123 179.30 153.63 32.06 174.52 149.85 32.01 176.91 151.74 32.03 2 0 21.83 -999 ? C8 ADE A 500 >SER^A 124 182.61 151.80 32.41 184.93 152.05 33.02 183.77 151.93 32.72 2 0 19.87 -999 ? C8 ADE A 500 >PHE^A 125 182.00 147.37 30.32 181.87 147.53 27.53 181.93 147.45 28.93 3 0 16.40 -999 ? C8 ADE A 500 >LYS^A 126 186.22 145.69 31.90 189.62 146.93 37.05 187.92 146.31 34.47 2 0 24.40 -999 ? C8 ADE A 500 >VAL^A 127 187.01 143.36 29.00 186.64 143.87 26.93 186.83 143.62 27.96 3 0 16.28 -999 ? C8 ADE A 500 >GLY.A 128 188.72 140.03 29.58 187.87 139.89 29.50 188.29 139.96 29.54 1 0 19.63 -999 ? C8 ADE A 500 >PHE.A 129 188.97 135.38 27.69 188.93 135.61 24.90 188.95 135.50 26.29 3 0 20.13 -999 ? C8 ADE A 500 >ASP~A 130 188.71 136.74 34.61 188.50 136.01 36.57 188.60 136.37 35.59 2 0 27.60 -999 ? C8 ADE A 500 >TYR~A 131 182.79 134.12 33.10 182.43 131.46 33.83 182.61 132.79 33.46 3 0 27.02 -999 ? C8 ADE A 500 >LYS~A 132 183.55 135.22 37.19 185.46 129.22 37.94 184.50 132.22 37.56 2 0 32.58 -999 ? C8 ADE A 500 >ASN~A 133 186.76 138.66 38.21 187.61 137.64 39.89 187.18 138.15 39.05 2 0 29.64 -999 ? C8 ADE A 500 >GLY~A 134 182.81 140.38 35.92 183.52 140.16 35.69 183.17 140.27 35.81 1 0 24.98 -999 ? C8 ADE A 500 >GLU.A 135 187.40 140.84 33.48 189.24 139.81 33.69 188.32 140.32 33.59 2 0 23.34 -999 ? C8 ADE A 500 >VAL.A 136 183.08 140.76 29.51 181.38 141.90 28.79 182.23 141.33 29.15 3 0 18.66 -999 ? C8 ADE A 500 >SER.A 137 184.43 139.00 26.42 183.74 136.66 26.44 184.09 137.83 26.43 2 0 19.19 -999 ? C8 ADE A 500 >GLN^A 138 179.98 138.71 22.69 179.12 136.78 22.52 179.55 137.75 22.61 2 0 17.77 -999 ? C8 ADE A 500 >TRP^A 139 181.92 146.31 24.37 185.05 143.96 23.97 183.48 145.14 24.17 3 0 12.35 -999 ? C8 ADE A 500 >VAL^A 140 177.67 145.81 21.93 176.12 145.05 20.60 176.90 145.43 21.26 3 0 12.89 -999 ? C8 ADE A 500 >VAL^A 141 177.62 149.60 22.03 179.34 150.89 21.68 178.48 150.25 21.86 3 0 11.21 -999 ? C8 ADE A 500 >PRO.A 142 173.58 150.66 22.64 175.04 151.05 21.02 174.31 150.86 21.83 3 0 14.22 -999 ? C8 ADE A 500 >GLY.A 143 174.93 153.96 17.89 174.52 154.02 18.66 174.73 153.99 18.27 1 0 12.19 -999 ? C8 ADE A 500 >GLY.A 144 175.00 157.54 19.11 175.48 156.96 19.45 175.24 157.25 19.28 1 0 14.07 -999 ? C8 ADE A 500 >VAL.A 145 176.76 156.46 22.30 176.13 155.01 23.81 176.44 155.74 23.06 3 0 14.45 -999 ? C8 ADE A 500 >PHE^A 146 180.53 160.39 22.57 180.33 162.62 20.86 180.43 161.51 21.71 3 0 14.35 -999 ? N9 ADE A 500 >LYS^A 147 182.91 155.29 23.54 184.46 151.31 19.55 183.68 153.30 21.54 2 0 6.48 -999 ? C8 ADE A 500 >ALA^A 148 186.54 155.13 24.52 186.93 156.34 25.35 186.73 155.73 24.94 2 0 13.14 -999 ? N9 ADE A 500 >SER^A 149 188.74 152.31 25.78 189.32 151.10 23.76 189.03 151.70 24.77 2 0 11.10 -999 ? N9 ADE A 500 >PHE^A 150 191.79 152.73 29.72 190.51 152.36 32.17 191.15 152.55 30.95 3 0 18.52 -999 ? N9 ADE A 500 >LEU^A 151 196.01 149.12 27.12 197.44 147.58 27.63 196.72 148.35 27.37 3 0 17.99 -999 ? N9 ADE A 500 >LEU.A 152 193.51 146.45 31.67 191.70 147.29 32.52 192.61 146.87 32.10 3 0 20.43 -999 ? C8 ADE A 500 >PRO.A 153 197.72 146.76 34.19 197.45 146.12 32.09 197.58 146.44 33.14 3 0 23.56 -999 ? C8 ADE A 500 >ASN.A 154 196.82 141.64 30.94 196.98 141.72 28.81 196.90 141.68 29.88 2 0 21.16 -999 ? C8 ADE A 500 >GLU.A 155 202.13 137.32 32.16 203.15 136.76 33.90 202.64 137.04 33.03 2 0 30.36 -999 ? C8 ADE A 500 >GLU.A 156 196.65 137.08 28.97 194.78 136.94 30.01 195.72 137.01 29.49 2 0 23.41 -999 ? C8 ADE A 500 >PHE.A 157 197.65 139.50 24.25 197.70 140.07 21.50 197.68 139.78 22.87 3 0 18.76 -999 ? C8 ADE A 500 >ASP.A 158 203.27 140.75 25.55 204.24 138.86 25.61 203.76 139.80 25.58 2 0 25.18 -999 ? C8 ADE A 500 >ASN.A 159 201.43 144.98 28.36 202.11 144.65 30.37 201.77 144.82 29.36 2 0 24.44 -999 ? N9 ADE A 500 >GLY.A 160 198.27 144.01 24.73 197.89 143.68 25.40 198.08 143.84 25.06 1 0 18.25 -999 ? C8 ADE A 500 >PHE^A 161 192.43 145.24 24.85 189.68 145.10 25.32 191.05 145.17 25.09 3 0 14.06 -999 ? C8 ADE A 500 >LEU^A 162 194.06 141.28 20.24 193.66 140.74 18.18 193.86 141.01 19.21 3 0 13.88 -999 ? C8 ADE A 500 >ILE^A 163 188.64 143.43 20.56 188.40 144.70 21.17 188.52 144.06 20.87 3 0 10.36 -999 ? C8 ADE A 500 >SER^A 164 187.50 142.03 16.61 188.23 139.96 15.55 187.87 140.99 16.08 2 0 10.66 -999 ? N7 ADE A 500 >GLU^A 165 185.43 146.45 17.17 186.00 148.48 17.29 185.72 147.47 17.23 2 0 4.52 -999 ? C8 ADE A 500 >VAL^A 166 181.86 144.06 13.30 181.30 142.06 12.65 181.58 143.06 12.98 3 0 7.84 -999 ? N7 ADE A 500 >VAL^A 167 179.77 147.01 12.10 180.70 148.96 12.24 180.24 147.98 12.17 3 0 5.66 -999 ? N7 ADE A 500 >VAL.A 168 176.32 146.65 10.55 175.46 144.66 10.43 175.89 145.66 10.49 3 0 10.65 -999 ? O3 CIT A1102 >PRO.A 169 173.66 149.49 8.03 175.40 148.44 8.93 174.53 148.96 8.48 3 0 11.58 -999 ? O3 CIT A1102 >GLY.A 170 179.43 148.38 7.40 178.96 149.01 7.51 179.19 148.70 7.45 1 0 7.13 -999 ? N6 ADE A 500 >PHE.A 171 183.57 152.25 9.92 184.62 154.69 10.81 184.10 153.47 10.37 3 0 -3.51 -999 ? C4 ADE A 500s >ASP~A 172 180.59 154.59 5.93 180.83 155.75 4.19 180.71 155.17 5.06 2 0 9.43 -999 ? N1 ADE A 500 >PHE~A 173 186.20 157.44 8.21 188.39 156.08 9.40 187.29 156.76 8.81 3 0 4.60 -999 ? C2 ADE A 500 >GLU~A 174 180.62 159.76 4.50 180.60 161.82 4.07 180.61 160.79 4.28 2 0 13.24 -999 ? C2 ADE A 500 >ASP.A 175 178.57 156.37 9.84 177.44 156.14 8.05 178.00 156.25 8.95 2 0 10.98 -999 ? C4 ADE A 500 >HIS^A 176 184.39 157.95 13.11 185.86 157.96 14.60 185.13 157.96 13.85 3 0 6.39 -999 ? N3 ADE A 500 >THR^A 177 182.36 161.43 14.75 180.27 161.91 14.59 181.32 161.67 14.67 2 0 11.99 -999 ? N9 ADE A 500 >PHE^A 178 187.30 161.92 16.41 189.15 160.05 15.37 188.23 160.99 15.89 3 0 9.61 -999 ? N3 ADE A 500 >LEU.A 179 184.39 163.22 22.10 184.20 164.27 23.98 184.30 163.75 23.04 3 0 15.79 -999 ? N9 ADE A 500 >LYS~A 180 185.07 167.50 20.34 181.31 169.96 15.85 183.19 168.73 18.10 2 0 18.96 -999 ? N3 ADE A 500 >GLY~A 181 187.72 167.74 23.06 186.98 167.48 23.15 187.35 167.61 23.10 1 0 18.98 -999 ? N9 ADE A 500 >GLU~A 182 187.83 168.13 29.26 189.30 168.72 30.65 188.57 168.42 29.95 2 0 24.67 -999 ? N9 ADE A 500 >ASP~A 183 184.84 171.88 24.93 186.38 173.28 25.14 185.61 172.58 25.03 2 0 24.76 -999 ? N9 ADE A 500 >GLU~A 184 180.48 167.65 23.03 180.45 166.67 21.17 180.46 167.16 22.10 2 0 18.03 -999 ? N9 ADE A 500 >LEU~A 185 184.18 165.92 27.88 184.62 163.92 28.49 184.40 164.92 28.19 3 0 20.19 -999 ? N9 ADE A 500 >LYS~A 186 182.07 169.10 30.10 186.87 173.28 30.86 184.47 171.19 30.48 2 0 28.00 -999 ? N9 ADE A 500 >HIS~A 187 179.01 171.47 26.59 179.51 173.49 26.31 179.26 172.48 26.45 3 0 25.73 -999 ? N9 ADE A 500 >LEU~A 188 178.54 164.92 27.62 177.65 164.04 25.88 178.10 164.48 26.75 3 0 20.46 -999 ? N9 ADE A 500 >VAL~A 189 179.16 164.93 32.00 180.56 163.43 31.28 179.86 164.18 31.64 3 0 23.29 -999 ? N9 ADE A 500 >GLY~A 190 179.91 168.11 33.89 180.47 167.70 33.40 180.19 167.91 33.65 1 0 27.29 -999 ? N9 ADE A 500 >PRO~A 191 182.41 171.07 35.93 182.69 169.40 34.50 182.55 170.24 35.22 3 0 29.14 -999 ? N9 ADE A 500 >GLU~A 192 184.22 167.29 40.11 184.97 165.39 40.74 184.60 166.34 40.43 2 0 30.91 -999 ? N9 ADE A 500 >LYS~A 193 183.60 164.07 35.65 183.22 158.61 36.42 183.41 161.34 36.03 2 0 24.54 -999 ? N9 ADE A 500 >ALA~A 194 184.86 165.44 32.34 184.45 166.79 31.77 184.65 166.11 32.05 2 0 24.12 -999 ? N9 ADE A 500 >ALA~A 195 188.15 166.18 34.05 188.29 166.96 35.33 188.22 166.57 34.69 2 0 27.08 -999 ? N9 ADE A 500 >GLU~A 196 187.60 160.31 36.10 186.31 159.33 37.47 186.95 159.82 36.78 2 0 25.56 -999 ? N9 ADE A 500 >LEU~A 197 186.36 160.87 31.22 184.88 159.60 32.15 185.62 160.24 31.68 3 0 20.49 -999 ? N9 ADE A 500 >ALA~A 198 189.84 163.90 29.97 190.40 165.13 30.64 190.12 164.51 30.31 2 0 22.51 -999 ? N9 ADE A 500 >PHE~A 199 192.76 159.38 30.65 191.50 156.98 31.39 192.13 158.18 31.02 3 0 19.95 -999 ? N9 ADE A 500 >LEU~A 200 189.20 158.71 27.56 189.21 156.96 28.83 189.21 157.84 28.20 3 0 16.58 -999 ? N9 ADE A 500 >ALA~A 201 189.52 162.53 24.76 188.43 163.45 25.31 188.97 162.99 25.04 2 0 17.12 -999 ? N9 ADE A 500 >HIS.A 202 190.73 163.86 19.83 191.04 162.27 18.50 190.88 163.06 19.17 3 0 13.56 -999 ? N3 ADE A 500 >GLN.B 6 189.91 129.24 -0.29 189.84 127.74 -1.81 189.88 128.49 -1.05 2 0 18.20 -999 ? O4 CIT A1102 >GLU.B 7 195.60 134.63 1.65 195.26 136.71 1.75 195.43 135.67 1.70 2 0 17.06 -999 ? N6 ADE A 500 >ALA.B 8 194.65 130.01 5.34 193.39 129.45 6.01 194.02 129.73 5.68 2 0 19.99 -999 ? O4 CIT A1102 >ALA.B 9 197.54 127.53 5.34 198.69 127.54 6.34 198.12 127.54 5.84 2 0 25.11 -999 ? N6 ADE A 500 >ASN.B 10 196.51 123.48 2.85 194.80 122.44 2.12 195.65 122.96 2.49 2 0 24.71 -999 ? O4 CIT A1102 >ALA.B 11 196.30 121.74 7.22 195.68 122.25 8.51 195.99 121.99 7.86 2 0 26.08 -999 ? O4 CIT A1102 >ALA.B 12 196.42 117.97 7.74 197.73 117.26 8.08 197.07 117.62 7.91 2 0 30.70 -999 ? O4 CIT A1102 >ILE.B 13 192.05 115.82 7.86 191.05 116.89 7.77 191.55 116.35 7.82 3 0 27.24 -999 ? O4 CIT A1102 >GLU.B 14 196.57 114.78 10.83 198.67 114.78 11.14 197.62 114.78 10.98 2 0 33.67 -999 ? O4 CIT A1102 >PRO.B 15 190.28 113.20 12.97 192.02 114.01 14.08 191.15 113.60 13.53 3 0 30.69 -999 ? O4 CIT A1102 >ALA~B 16 192.54 113.02 18.25 192.80 114.18 19.18 192.67 113.60 18.71 2 0 33.45 -999 ? O4 CIT A1102 >SER~B 17 191.23 110.45 20.70 191.91 111.25 22.90 191.57 110.85 21.80 2 0 37.01 -999 ? O4 CIT A1102 >PHE~B 18 189.87 114.75 23.00 191.73 115.42 25.00 190.80 115.08 24.00 3 0 34.51 -999 ? O4 CIT A1102 >VAL~B 19 187.20 113.58 18.26 187.92 114.93 16.72 187.56 114.25 17.49 3 0 30.17 -999 ? O4 CIT A1102 >LYS~B 20 186.73 109.97 17.12 190.68 107.86 12.58 188.70 108.92 14.85 2 0 34.92 -999 ? O4 CIT A1102 >VAL~B 21 186.05 108.67 20.63 186.78 106.78 21.43 186.42 107.72 21.03 3 0 36.73 -999 ? O4 CIT A1102 >PRO.B 22 182.45 110.95 21.16 184.53 111.08 21.91 183.49 111.01 21.53 3 0 33.54 -999 ? O4 CIT A1102 >MET?B 23 184.37 111.88 26.12 187.49 111.63 27.24 185.93 111.75 26.68 2 0 37.63 -999 ? O4 CIT A1102 >PRO.B 24 182.72 110.40 29.84 181.90 111.13 27.90 182.31 110.77 28.87 3 0 34.06 -999 ? O1 GOL C1901 >GLU.B 25 179.49 113.39 31.74 177.60 113.83 30.87 178.55 113.61 31.30 2 0 28.27 -999 ? O1 GOL C1901 >PRO.B 26 180.90 118.88 29.81 182.33 117.19 29.57 181.61 118.03 29.69 3 0 31.29 -999 ? O1 GOL C1901 >PRO~B 27 186.84 119.32 29.83 185.35 118.38 31.18 186.10 118.85 30.51 3 0 35.03 -999 ? O4 CIT A1102 >SER~B 28 184.73 120.38 34.92 186.87 120.34 36.01 185.80 120.36 35.46 2 0 35.46 -999 ? O1 GOL C1901 >SER~B 29 186.12 123.79 33.89 187.98 123.41 32.34 187.05 123.60 33.12 2 0 33.20 -999 ? C8 ADE A 500 >LEU~B 30 184.70 122.72 29.40 186.23 123.32 28.00 185.47 123.02 28.70 3 0 31.26 -999 ? O4 CIT A1102 >GLN~B 31 179.81 120.64 33.63 178.29 120.34 32.19 179.05 120.49 32.91 2 0 27.26 -999 ? O1 GOL C1901 >GLN~B 32 181.82 126.23 36.63 183.21 126.21 38.24 182.51 126.22 37.44 2 0 31.87 -999 ? O1 GOL C1901 >LEU~B 33 182.48 127.54 30.60 182.82 128.96 29.02 182.65 128.25 29.81 3 0 27.87 -999 ? C8 ADE A 500 >ILE~B 34 178.60 124.17 29.58 178.49 123.11 28.55 178.54 123.64 29.06 3 0 28.05 -999 ? O1 GOL C1901 >ASN~B 35 176.57 125.33 34.40 176.61 123.22 34.34 176.59 124.27 34.37 2 0 25.18 -999 ? O1 GOL C1901 >ASP~B 36 178.67 130.13 34.24 179.32 129.31 36.04 179.00 129.72 35.14 2 0 28.48 -999 ? O1 GOL C1901 >TRP~B 37 179.47 132.20 30.73 182.06 132.56 27.80 180.76 132.38 29.27 3 0 24.65 -999 ? C8 ADE A 500 >GLN.B 38 171.29 128.99 30.04 169.90 129.75 31.48 170.59 129.37 30.76 2 0 20.19 -999 ? O1 GOL C1901 >LEU.B 39 176.61 126.91 26.39 178.05 128.48 26.01 177.33 127.69 26.20 3 0 25.35 -999 ? O4 CIT A1102 >ILE^B 40 171.49 124.80 24.57 171.02 124.74 25.19 171.26 124.77 24.88 3 0 23.00 -999 ? O1 GOL C1901 >LYS^B 41 174.17 121.55 22.91 175.90 116.24 24.75 175.04 118.89 23.83 2 0 27.96 -999 ? O1 GOL C1901 >HIS.B 42 174.27 123.90 17.18 173.55 124.80 15.43 173.91 124.35 16.30 3 0 18.79 -999 ? O1 CIT A1102 >ARG.B 43 169.37 120.65 13.94 167.07 120.51 11.92 168.22 120.58 12.93 2 0 18.57 -999 ? O1 CIT A1102 >GLU.B 44 174.85 121.76 12.80 173.53 120.38 11.97 174.19 121.07 12.38 2 0 19.02 -999 ? O1 CIT A1102 >GLY.B 45 177.24 119.43 17.85 177.04 120.22 17.68 177.14 119.82 17.77 1 0 23.68 -999 ? O4 CIT A1102 >GLY.B 46 179.08 121.64 20.30 178.23 121.42 20.36 178.65 121.53 20.33 1 0 23.93 -999 ? O4 CIT A1102 >TYR^B 47 177.82 122.79 24.63 178.10 120.27 25.77 177.96 121.53 25.20 3 0 27.62 -999 ? O4 CIT A1102 >PHE^B 48 174.23 127.42 20.06 171.47 127.09 19.71 172.85 127.25 19.88 3 0 19.83 -999 ? O1 CIT A1102 >LYS^B 49 174.03 130.60 22.66 171.30 132.48 26.53 172.67 131.54 24.60 2 0 24.07 -999 ? O1 GOL C1901 >GLU^B 50 171.15 134.64 18.99 169.39 134.49 17.85 170.27 134.56 18.42 2 0 15.33 -999 ? O1 CIT A1102 >THR^B 51 174.04 136.47 22.40 175.88 136.63 23.40 174.96 136.55 22.90 2 0 19.74 -999 ? C8 ADE A 500 >ASP^B 52 173.93 140.35 20.11 173.24 142.10 19.12 173.59 141.23 19.62 2 0 16.07 -999 ? C8 ADE A 500 >ARG^B 53 166.97 137.64 16.68 167.60 135.18 14.95 167.28 136.41 15.82 2 0 12.50 -999 ? O1 CIT A1102 >SER.B 54 170.01 143.15 16.19 170.47 144.95 14.66 170.24 144.05 15.43 2 0 13.70 -999 ? O5 CIT A1102 >PRO.B 55 168.20 145.88 18.68 167.46 144.82 16.87 167.83 145.35 17.77 3 0 17.12 -999 ? O5 CIT A1102 >TYR.B 56 168.51 148.73 14.38 168.50 150.54 16.52 168.50 149.64 15.45 3 0 17.06 -999 ? O5 CIT A1102 >THR^B 57 165.99 145.04 10.45 163.91 145.03 10.88 164.95 145.04 10.66 2 0 12.97 -999 ? O5 CIT A1102 >MET?B 58 166.64 144.89 6.71 170.59 143.26 6.61 168.62 144.07 6.66 2 0 5.98 -999 ? O5 CIT A1102 >GLU^B 59 162.57 145.21 3.58 161.45 143.81 4.68 162.01 144.51 4.13 2 0 11.03 -999 ? O1 CIT A1102 >VAL^B 60 166.43 141.05 1.66 168.22 140.12 2.45 167.32 140.58 2.06 3 0 -4.57 -999 ? O5 CIT A1102s >GLU^B 61 165.46 139.15 -4.12 166.35 139.75 -5.94 165.90 139.45 -5.03 2 0 -7.61 -999 ? O6 CIT A1102s >LYS^B 62 165.33 135.53 -1.27 161.40 132.35 2.38 163.36 133.94 0.56 2 0 8.83 -999 ? O2 CIT A1102 >PRO^B 63 166.80 132.07 -3.46 164.98 133.34 -3.49 165.89 132.71 -3.47 3 0 5.90 -999 ? O2 CIT A1102 >VAL.B 64 161.89 130.34 -3.89 160.08 130.96 -2.85 160.98 130.65 -3.37 3 0 10.38 -999 ? O2 CIT A1102 >GLY.B 69 164.64 131.67 -10.87 164.03 131.16 -10.60 164.33 131.41 -10.73 1 0 12.69 -999 ? O2 CIT A1102 >ASN.B 70 160.75 132.93 -9.37 159.25 133.21 -7.90 160.00 133.07 -8.64 2 0 13.06 -999 ? O2 CIT A1102 >THR^B 71 162.44 135.38 -5.72 164.27 136.42 -6.20 163.35 135.90 -5.96 2 0 8.02 -999 ? O2 CIT A1102 >GLU^B 72 159.60 135.13 -2.29 159.76 134.80 -0.20 159.68 134.97 -1.25 2 0 9.44 -999 ? O2 CIT A1102 >MET?B 73 161.41 139.95 -0.30 163.23 142.37 -1.42 162.32 141.16 -0.86 2 0 8.65 -999 ? O6 CIT A1102 >VAL^B 74 161.92 138.99 3.33 162.30 136.86 3.71 162.11 137.93 3.52 3 0 7.48 -999 ? O1 CIT A1102 >THR^B 75 162.70 140.84 6.57 161.52 142.36 7.49 162.11 141.60 7.03 2 0 10.98 -999 ? O1 CIT A1102 >ARG^B 76 166.15 136.82 7.45 164.99 134.62 5.65 165.57 135.72 6.55 2 0 5.63 -999 ? O1 CIT A1102 >ASN^B 77 167.65 140.29 13.08 165.89 139.84 14.18 166.77 140.07 13.63 2 0 12.53 -999 ? O1 CIT A1102 >GLN.B 78 169.82 145.33 10.20 170.62 147.30 10.35 170.22 146.32 10.28 2 0 11.42 -999 ? O5 CIT A1102 >SER.B 79 172.67 140.46 12.34 174.10 141.88 13.69 173.39 141.17 13.02 2 0 11.49 -999 ? O4 CIT A1102 >THR^B 80 173.05 137.67 14.86 171.74 136.22 13.94 172.39 136.94 14.40 2 0 11.53 -999 ? O1 CIT A1102 >LEU^B 81 176.26 138.11 18.27 178.26 138.25 19.03 177.26 138.18 18.65 3 0 15.67 -999 ? N7 ADE A 500 >ILE^B 82 176.21 132.56 17.70 175.50 131.28 17.41 175.86 131.92 17.56 3 0 15.68 -999 ? O4 CIT A1102 >TYR^B 83 179.54 132.93 23.44 180.82 135.06 24.75 180.18 133.99 24.09 3 0 20.46 -999 ? C8 ADE A 500 >TYR^B 84 180.02 126.93 17.73 179.63 124.28 16.92 179.83 125.61 17.32 3 0 19.29 -999 ? O4 CIT A1102 >LEU^B 85 181.91 126.15 23.34 183.06 125.54 25.06 182.48 125.84 24.20 3 0 25.31 -999 ? O4 CIT A1102 >LEU^B 86 184.32 122.30 19.71 183.30 122.12 17.79 183.81 122.21 18.75 3 0 23.67 -999 ? O4 CIT A1102 >THR.B 87 184.52 120.26 23.93 182.79 120.64 25.15 183.66 120.45 24.54 2 0 28.94 -999 ? O4 CIT A1102 >PRO.B 88 187.04 117.57 26.28 185.95 117.50 24.34 186.49 117.54 25.31 3 0 32.08 -999 ? O4 CIT A1102 >ASP.B 89 181.93 115.70 26.33 180.57 117.33 26.20 181.25 116.51 26.26 2 0 31.34 -999 ? O4 CIT A1102 >SER.B 90 181.23 117.12 21.89 179.24 118.41 21.27 180.23 117.76 21.58 2 0 26.90 -999 ? O4 CIT A1102 >PRO.B 91 184.64 115.58 19.71 183.74 117.57 20.07 184.19 116.57 19.89 3 0 28.48 -999 ? O4 CIT A1102 >ILE^B 92 182.53 116.82 15.52 182.96 115.77 14.66 182.75 116.30 15.09 3 0 25.71 -999 ? O4 CIT A1102 >GLY^B 93 180.85 120.89 14.39 181.25 120.12 13.99 181.05 120.50 14.19 1 0 21.08 -999 ? O4 CIT A1102 >LYS^B 94 179.28 118.69 11.71 177.59 112.91 13.79 178.43 115.80 12.75 2 0 27.17 -999 ? C2 CIT A1102 >PHE^B 95 180.74 118.63 6.48 183.40 118.33 5.64 182.07 118.48 6.06 3 0 20.65 -999 ? O4 CIT A1102 >HIS^B 96 176.50 123.51 9.48 177.50 124.87 10.72 177.00 124.19 10.10 3 0 15.42 -999 ? O4 CIT A1102 >LYS^B 97 175.75 125.08 4.60 173.18 124.12 -0.61 174.47 124.60 2.00 2 0 12.22 -999 ? C2 CIT A1102 >ASN^B 98 174.94 129.17 6.18 173.60 130.41 7.30 174.27 129.79 6.74 2 0 8.56 -999 ? C4 CIT A1102 >ILE.B 99 171.36 131.43 2.31 170.90 131.18 0.89 171.13 131.31 1.60 3 0 -4.84 -999 ? C2 CIT A1102s >ASN.B 100 174.18 134.78 4.77 172.12 135.04 4.40 173.15 134.91 4.59 2 0 -3.42 -999 ? C4 CIT A1102s >ARG.B 101 179.40 137.94 3.82 182.23 139.06 3.56 180.81 138.50 3.69 2 0 -6.88 -999 ? O4 CIT A1102s >ILE^B 102 179.07 132.56 8.87 178.17 131.81 9.69 178.62 132.19 9.28 3 0 8.97 -999 ? O4 CIT A1102 >ILE^B 103 182.16 137.18 10.45 182.40 138.57 10.23 182.28 137.88 10.34 3 0 9.98 -999 ? O4 CIT A1102 >HIS^B 104 183.49 131.36 11.56 181.98 130.36 10.51 182.74 130.86 11.04 3 0 12.85 -999 ? O4 CIT A1102 >ILE^B 105 185.94 136.36 15.97 185.78 137.06 15.49 185.86 136.71 15.73 3 0 13.50 -999 ? N7 ADE A 500 >LEU^B 106 190.09 132.39 17.09 191.23 130.92 18.21 190.66 131.65 17.65 3 0 19.55 -999 ? N7 ADE A 500 >GLN^B 107 186.39 134.92 21.23 184.61 135.48 22.22 185.50 135.20 21.72 2 0 17.47 -999 ? N7 ADE A 500 >ARG^B 108 188.64 131.77 26.61 189.85 131.11 29.36 189.25 131.44 27.99 2 0 25.54 -999 ? C8 ADE A 500 >GLY^B 109 191.39 127.14 22.65 191.56 127.78 22.18 191.48 127.46 22.41 1 0 25.56 -999 ? N7 ADE A 500 >LYS.B 110 192.36 125.68 19.31 197.51 127.46 19.90 194.94 126.57 19.61 2 0 26.40 -999 ? N7 ADE A 500 >GLY^B 111 190.52 123.97 16.51 191.16 124.37 16.16 190.84 124.17 16.34 1 0 24.48 -999 ? O4 CIT A1102 >GLN^B 112 191.75 121.43 11.28 193.26 119.92 11.27 192.51 120.67 11.28 2 0 26.54 -999 ? O4 CIT A1102 >TYR^B 113 186.72 125.72 10.79 185.00 126.80 12.71 185.86 126.26 11.75 3 0 17.81 -999 ? O4 CIT A1102 >VAL^B 114 187.20 121.57 7.01 187.54 119.42 6.92 187.37 120.50 6.97 3 0 21.37 -999 ? O4 CIT A1102 >LEU^B 115 185.73 124.71 3.76 185.76 126.42 5.07 185.74 125.56 4.42 3 0 16.04 -999 ? O4 CIT A1102 >VAL^B 116 183.91 121.70 1.00 183.40 119.59 1.01 183.65 120.65 1.01 3 0 19.12 -999 ? O4 CIT A1102 >TYR.B 117 184.92 125.90 -1.64 186.19 127.72 0.06 185.55 126.81 -0.79 3 0 15.40 -999 ? O4 CIT A1102 >PRO.B 118 180.20 125.43 -4.57 180.90 123.42 -3.94 180.55 124.42 -4.26 3 0 15.63 -999 ? O7 CIT A1102 >ASP.B 119 184.41 123.54 -7.24 185.10 123.40 -9.24 184.76 123.47 -8.24 2 0 20.62 -999 ? O7 CIT A1102 >GLY.B 120 184.36 119.52 -4.81 184.70 120.30 -4.67 184.53 119.91 -4.74 1 0 21.76 -999 ? O7 CIT A1102 >GLN.B 121 188.80 123.69 -3.63 188.74 125.78 -4.10 188.77 124.74 -3.86 2 0 19.27 -999 ? O4 CIT A1102 >VAL.B 122 188.20 120.86 -0.01 187.44 119.02 0.88 187.82 119.94 0.44 3 0 21.87 -999 ? O4 CIT A1102 >LYS.B 123 190.30 123.24 2.08 193.85 127.78 -0.15 192.08 125.51 0.96 2 0 21.18 -999 ? O4 CIT A1102 >SER^B 124 191.23 122.78 5.73 191.55 121.05 7.41 191.39 121.92 6.57 2 0 23.63 -999 ? O4 CIT A1102 >PHE^B 125 191.53 127.12 7.82 188.93 128.11 8.17 190.23 127.61 8.00 3 0 18.61 -999 ? O4 CIT A1102 >LYS^B 126 193.73 125.48 11.85 197.51 120.83 13.59 195.62 123.15 12.72 2 0 29.75 -999 ? O4 CIT A1102 >VAL^B 127 192.32 128.08 14.19 190.25 128.72 14.26 191.28 128.40 14.23 3 0 21.53 -999 ? O4 CIT A1102 >GLY.B 128 194.68 129.33 16.90 194.61 129.94 16.26 194.64 129.63 16.58 1 0 22.81 -999 ? N7 ADE A 500 >PHE.B 129 195.26 133.73 19.36 192.72 134.81 19.79 193.99 134.27 19.58 3 0 19.08 -999 ? N7 ADE A 500 >ASP~B 130 200.55 129.62 17.17 202.64 129.41 16.98 201.60 129.51 17.08 2 0 26.83 -999 ? N6 ADE A 500 >TYR~B 131 200.50 135.01 13.30 202.41 136.93 13.95 201.46 135.97 13.63 3 0 20.61 -999 ? N6 ADE A 500 >LYS~B 132 203.58 131.98 12.65 206.21 136.25 10.92 204.90 134.11 11.78 2 0 23.82 -999 ? N6 ADE A 500 >ASN~B 133 202.41 127.52 13.21 204.35 127.28 14.04 203.38 127.40 13.62 2 0 28.81 -999 ? N6 ADE A 500 >GLY~B 134 199.49 129.07 9.64 199.41 129.13 10.41 199.45 129.10 10.02 1 0 24.07 -999 ? N6 ADE A 500 >GLU.B 135 197.88 127.79 14.29 197.78 127.39 16.36 197.83 127.59 15.33 2 0 25.67 -999 ? N6 ADE A 500 >VAL.B 136 194.13 131.72 11.77 193.40 132.05 9.77 193.76 131.88 10.77 3 0 18.92 -999 ? N6 ADE A 500 >SER.B 137 192.22 133.71 14.40 193.34 135.87 14.56 192.78 134.79 14.48 2 0 16.00 -999 ? N6 ADE A 500 >GLN^B 138 189.91 137.35 11.31 189.74 139.44 11.73 189.82 138.40 11.52 2 0 10.65 -999 ? N6 ADE A 500 >TRP^B 139 186.72 130.16 9.65 187.54 130.72 13.46 187.13 130.44 11.56 3 0 16.21 -999 ? O4 CIT A1102 >VAL^B 140 184.88 134.18 6.72 184.20 136.12 6.07 184.54 135.15 6.40 3 0 10.02 -999 ? O4 CIT A1102 >VAL^B 141 183.12 131.20 5.11 183.01 129.18 5.91 183.07 130.19 5.51 3 0 11.04 -999 ? O4 CIT A1102 >PRO.B 142 183.41 131.91 0.92 181.75 131.88 2.39 182.58 131.90 1.65 3 0 9.34 -999 ? O4 CIT A1102 >GLY.B 143 177.58 131.25 1.88 178.27 131.09 1.31 177.92 131.17 1.60 1 0 6.99 -999 ? O4 CIT A1102 >GLY.B 144 177.04 128.09 -0.12 177.50 128.05 0.54 177.27 128.07 0.21 1 0 9.82 -999 ? C2 CIT A1102 >VAL.B 145 180.11 126.34 1.26 182.18 126.88 1.13 181.15 126.61 1.19 3 0 12.69 -999 ? O4 CIT A1102 >PHE^B 146 178.16 121.58 2.78 175.54 120.91 2.10 176.85 121.25 2.44 3 0 15.86 -999 ? C2 CIT A1102 >LYS^B 147 181.66 123.79 6.82 179.82 128.66 10.46 180.74 126.23 8.64 2 0 12.56 -999 ? O4 CIT A1102 >ALA^B 148 182.64 121.34 9.52 182.83 119.91 9.05 182.74 120.63 9.28 2 0 20.27 -999 ? O4 CIT A1102 >SER^B 149 184.89 121.99 12.52 183.61 123.38 14.10 184.25 122.68 13.31 2 0 19.92 -999 ? O4 CIT A1102 >PHE^B 150 188.19 118.44 13.90 190.60 118.29 12.52 189.40 118.37 13.21 3 0 25.99 -999 ? O4 CIT A1102 >LEU^B 151 187.74 119.73 19.81 189.08 120.38 21.37 188.41 120.05 20.59 3 0 28.13 -999 ? O4 CIT A1102 >LEU.B 152 192.92 121.31 17.92 193.54 120.71 15.94 193.23 121.01 16.93 3 0 28.12 -999 ? O4 CIT A1102 >PRO.B 153 194.89 117.71 20.70 193.52 119.33 21.38 194.21 118.52 21.04 3 0 32.36 -999 ? O4 CIT A1102 >ASN.B 154 194.71 123.63 23.05 192.89 124.34 23.91 193.80 123.98 23.48 2 0 28.91 -999 ? N7 ADE A 500 >GLU.B 155 197.70 123.91 29.28 199.42 125.11 29.52 198.56 124.51 29.40 2 0 33.13 -999 ? C8 ADE A 500 >GLU.B 156 194.44 129.17 25.88 194.48 130.18 24.03 194.46 129.67 24.95 2 0 24.53 -999 ? N7 ADE A 500 >PHE.B 157 189.45 127.38 26.40 186.79 128.09 26.89 188.12 127.73 26.64 3 0 26.46 -999 ? N7 ADE A 500 >ASP.B 158 190.60 123.10 30.08 190.26 121.25 31.09 190.43 122.18 30.59 2 0 34.51 -999 ? N7 ADE A 500 >ASN.B 159 190.73 119.78 25.86 192.60 118.87 26.28 191.67 119.32 26.07 2 0 34.53 -999 ? O4 CIT A1102 >GLY.B 160 188.00 123.61 24.63 188.78 123.73 24.22 188.39 123.67 24.42 1 0 28.72 -999 ? O4 CIT A1102 >PHE^B 161 187.70 125.47 18.98 188.18 126.81 16.59 187.94 126.14 17.78 3 0 22.57 -999 ? O4 CIT A1102 >LEU^B 162 185.36 129.41 23.16 183.75 130.83 23.34 184.56 130.12 23.25 3 0 22.55 -999 ? N7 ADE A 500 >ILE^B 163 184.73 130.66 17.46 184.69 129.68 16.50 184.71 130.17 16.98 3 0 18.39 -999 ? O4 CIT A1102 >SER^B 164 181.99 133.83 18.01 182.11 135.27 19.93 182.05 134.55 18.97 2 0 16.78 -999 ? N7 ADE A 500 >GLU^B 165 180.17 131.30 14.36 179.09 129.62 13.64 179.63 130.46 14.00 2 0 13.88 -999 ? O4 CIT A1102 >VAL^B 166 178.33 136.80 13.13 178.76 138.88 13.62 178.54 137.84 13.38 3 0 10.79 -999 ? O4 CIT A1102 >VAL^B 167 175.73 136.30 10.41 174.85 134.33 10.25 175.29 135.31 10.33 3 0 7.72 -999 ? O4 CIT A1102 >VAL.B 168 174.39 139.22 8.40 175.81 140.85 8.00 175.10 140.04 8.20 3 0 -5.63 -999 ? O4 CIT A1102s >PRO.B 169 170.88 139.44 5.26 172.14 139.13 7.05 171.51 139.28 6.16 3 0 -3.96 -999 ? O5 CIT A1102s >GLY.B 170 170.68 137.70 10.86 170.48 137.43 10.11 170.58 137.57 10.49 1 0 8.41 -999 ? O1 CIT A1102 >PHE.B 171 170.58 131.61 12.01 169.84 128.92 11.74 170.21 130.27 11.88 3 0 11.13 -999 ? O1 CIT A1102 >ASP~B 172 166.30 133.15 8.87 164.29 132.56 8.69 165.30 132.85 8.78 2 0 8.81 -999 ? O1 CIT A1102 >PHE~B 173 165.53 127.89 11.96 166.03 128.02 14.71 165.78 127.96 13.33 3 0 14.11 -999 ? O1 CIT A1102 >GLU~B 174 163.25 129.94 5.84 161.93 130.97 4.55 162.59 130.46 5.19 2 0 9.44 -999 ? O1 CIT A1102 >ASP.B 175 169.82 131.15 6.22 168.64 132.89 5.97 169.23 132.02 6.10 2 0 4.91 -999 ? O1 CIT A1102 >HIS^B 176 171.08 125.47 9.27 172.48 124.18 10.15 171.78 124.83 9.71 3 0 13.79 -999 ? O1 CIT A1102 >THR^B 177 170.76 123.10 5.75 170.51 123.79 3.70 170.63 123.45 4.72 2 0 12.64 -999 ? C2 CIT A1102 >PHE.B 178 171.75 119.32 8.74 169.38 118.09 9.61 170.57 118.71 9.18 3 0 18.93 -999 ? O1 CIT A1102 >LEU.B 179 175.42 117.47 3.45 176.95 116.74 4.78 176.18 117.10 4.11 3 0 19.82 -999 ? C2 CIT A1102 >LYS.B 180 173.15 113.94 5.34 166.89 113.91 6.31 170.02 113.92 5.83 2 0 22.96 -999 ? O1 CIT A1102 >GLY.B 181 175.27 110.79 5.61 175.43 111.53 5.31 175.35 111.16 5.46 1 0 26.00 -999 ? C2 CIT A1102 >GLU~B 182 180.61 109.47 2.81 182.18 108.21 3.48 181.40 108.84 3.14 2 0 29.98 -999 ? C2 CIT A1102 >ASP~B 183 174.65 109.33 0.17 174.41 107.27 0.58 174.53 108.30 0.38 2 0 28.98 -999 ? C2 CIT A1102 >GLU~B 184 174.79 115.83 -0.09 173.37 117.02 0.92 174.08 116.42 0.42 2 0 19.18 -999 ? C2 CIT A1102 >LEU~B 185 179.94 113.22 2.09 181.93 113.55 2.86 180.93 113.39 2.48 3 0 24.65 -999 ? C2 CIT A1102 >LYS~B 186 180.39 111.43 -2.06 180.17 105.09 -1.71 180.28 108.26 -1.88 2 0 32.32 -999 ? C2 CIT A1102 >HIS~B 187 176.75 112.07 -5.75 176.32 110.31 -6.80 176.54 111.19 -6.28 3 0 26.45 -999 ? C2 CIT A1102 >LEU.B 188 180.24 116.94 -2.21 178.78 118.54 -2.13 179.51 117.74 -2.17 3 0 20.30 -999 ? C2 CIT A1102 >VAL.B 189 184.10 114.66 -3.06 185.19 115.56 -1.41 184.65 115.11 -2.24 3 0 25.00 -999 ? C2 CIT A1102 >GLY~B 190 185.59 111.38 -4.25 185.26 111.65 -3.51 185.42 111.52 -3.88 1 0 28.95 -999 ? C2 CIT A1102 >PRO~B 191 184.10 107.34 -4.29 184.15 108.99 -2.80 184.12 108.17 -3.54 3 0 31.01 -999 ? C2 CIT A1102 >GLU~B 192 188.59 108.97 -3.25 189.65 108.47 -5.00 189.12 108.72 -4.12 2 0 33.56 -999 ? O4 CIT A1102 >LYS~B 193 188.45 111.50 0.09 191.63 115.50 2.10 190.04 113.50 1.09 2 0 27.56 -999 ? O4 CIT A1102 >ALA~B 194 184.96 111.42 1.60 183.70 111.01 0.84 184.33 111.21 1.22 2 0 27.91 -999 ? C2 CIT A1102 >ALA~B 195 185.78 108.35 3.71 186.55 107.14 3.21 186.17 107.74 3.46 2 0 32.61 -999 ? O4 CIT A1102 >GLU~B 196 190.49 111.97 5.68 191.95 113.07 4.61 191.22 112.52 5.14 2 0 29.77 -999 ? O4 CIT A1102 >LEU~B 197 185.76 114.46 4.97 187.20 115.94 4.36 186.48 115.20 4.66 3 0 25.20 -999 ? O4 CIT A1102 >ALA.B 198 183.32 111.00 7.40 183.44 109.49 7.28 183.38 110.24 7.34 2 0 29.73 -999 ? O4 CIT A1102 >PHE.B 199 185.84 112.69 11.52 187.91 114.38 10.70 186.87 113.53 11.11 3 0 28.01 -999 ? O4 CIT A1102 >LEU.B 200 183.15 116.29 9.52 185.15 116.82 10.13 184.15 116.55 9.82 3 0 23.95 -999 ? O4 CIT A1102 >ALA.B 201 179.08 113.99 8.58 179.23 113.12 7.33 179.16 113.55 7.95 2 0 25.06 -999 ? C2 CIT A1102 >HIS.B 202 175.03 109.49 9.82 173.45 108.46 10.74 174.24 108.97 10.28 3 0 28.80 -999 ? C2 CIT A1102 >ALA.C 9 177.77 129.63 43.13 177.69 129.10 41.68 177.73 129.36 42.41 2 0 27.31 -999 ? O1 GOL C1901 >ASN.C 10 177.62 134.05 42.85 179.55 133.98 41.92 178.59 134.02 42.38 2 0 30.52 -999 ? O1 GOL C1901 >ALA.C 11 174.78 134.78 46.35 173.59 134.60 45.42 174.19 134.69 45.89 2 0 26.39 -999 ? O1 GOL C1901 >ALA.C 12 175.10 133.55 49.92 175.68 134.37 51.04 175.39 133.96 50.48 2 0 30.31 -999 ? O1 GOL C1901 >ILE.C 13 172.15 129.99 51.08 171.54 128.90 50.44 171.84 129.45 50.76 3 0 25.56 -999 ? O1 GOL C1901 >GLU.C 14 173.34 134.38 54.29 174.51 136.04 54.85 173.92 135.21 54.57 2 0 32.06 -999 ? O1 GOL C1901 >PRO.C 15 168.12 130.18 54.55 168.15 132.35 54.98 168.13 131.26 54.76 3 0 25.85 -999 ? C1 GOL C1901 >ALA~C 16 165.24 134.62 57.23 164.18 135.57 56.71 164.71 135.10 56.97 2 0 26.79 -999 ? O3 GOL C1901 >SER~C 17 163.51 133.37 60.38 162.40 135.36 61.06 162.96 134.36 60.72 2 0 28.78 -999 ? O3 GOL C1901 >PHE~C 18 159.76 134.50 57.07 160.74 136.25 55.14 160.25 135.38 56.11 3 0 24.42 -999 ? O3 GOL C1901 >VAL~C 19 162.12 130.52 56.04 163.43 131.03 54.39 162.77 130.78 55.21 3 0 22.51 -999 ? O3 GOL C1901 >LYS~C 20 163.54 128.31 58.75 169.18 130.90 60.17 166.36 129.61 59.46 2 0 29.81 -999 ? O3 GOL C1901 >VAL~C 21 160.48 128.28 60.99 160.69 128.11 63.15 160.59 128.20 62.07 3 0 25.75 -999 ? O3 GOL C1901 >PRO.C 22 157.54 126.86 58.24 158.07 128.84 59.10 157.80 127.85 58.67 3 0 21.63 -999 ? O3 GOL C1901 >MET?C 23 154.53 131.07 60.16 155.54 133.91 61.63 155.04 132.49 60.89 2 0 26.23 -999 ? O3 GOL C1901 >PRO.C 24 150.98 130.52 62.64 151.94 129.52 60.91 151.46 130.02 61.77 3 0 23.95 -999 ? O3 GOL C1901 >GLU.C 25 147.09 130.00 59.71 146.72 128.39 58.35 146.91 129.19 59.03 2 0 20.39 -999 ? O3 GOL C1901 >PRO.C 26 148.04 132.43 54.52 149.53 132.99 56.08 148.78 132.71 55.30 3 0 19.86 -999 ? O3 GOL C1901 >PRO~C 27 151.33 137.59 55.42 149.64 136.60 56.48 150.49 137.10 55.95 3 0 23.31 -999 ? O3 GOL C1901 >SER~C 28 145.92 138.67 55.97 145.04 139.34 58.10 145.48 139.01 57.04 2 0 26.89 -999 ? O3 GOL C1901 >SER~C 29 147.11 140.58 52.92 148.91 141.55 51.57 148.01 141.06 52.25 2 0 23.88 -999 ? O1 GOL C1901 >LEU~C 30 149.67 136.76 51.63 151.47 137.62 50.77 150.57 137.19 51.20 3 0 20.29 -999 ? O1 GOL C1901 >GLN~C 31 145.05 134.00 54.89 144.43 132.11 54.12 144.74 133.06 54.50 2 0 19.36 -999 ? O3 GOL C1901 >GLN~C 32 142.17 139.35 51.79 141.77 141.42 51.49 141.97 140.38 51.64 2 0 25.53 -999 ? O1 GOL C1901 >LEU~C 33 146.64 137.29 47.35 147.68 137.63 45.49 147.16 137.46 46.42 3 0 17.92 -999 ? O1 GOL C1901 >ILE~C 34 145.79 132.46 49.20 146.67 131.55 49.84 146.23 132.00 49.52 3 0 15.71 -999 ? O3 GOL C1901 >ASN~C 35 140.68 133.60 49.75 141.25 132.82 51.65 140.96 133.21 50.70 2 0 19.36 -999 ? O3 GOL C1901 >ASP~C 36 140.93 137.00 45.78 140.14 138.07 47.46 140.54 137.54 46.62 2 0 21.70 -999 ? O1 GOL C1901 >TRP~C 37 143.63 136.83 42.73 147.30 137.68 41.60 145.47 137.25 42.16 3 0 16.35 -999 ? O1 GOL C1901 >GLN~C 38 140.00 128.89 43.97 138.34 128.25 42.75 139.17 128.57 43.36 2 0 14.38 -999 ? C3 GOL C1901 >LEU.C 39 146.73 130.48 44.97 147.41 132.07 43.70 147.07 131.27 44.34 3 0 12.09 -999 ? O1 GOL C1901 >ILE^C 40 145.73 124.81 45.15 144.64 124.39 45.92 145.19 124.60 45.53 3 0 8.63 -999 ? O3 GOL C1901 >LYS^C 41 149.18 124.89 48.07 150.57 125.16 54.16 149.87 125.02 51.11 2 0 15.03 -999 ? O3 GOL C1901 >HIS.C 42 153.36 123.09 43.85 154.03 121.98 42.20 153.69 122.54 43.03 3 0 5.32 -999 ? O3 GOL C1901 >ARG.C 43 154.24 116.29 44.96 152.24 116.07 42.61 153.24 116.18 43.78 2 0 5.25 -999 ? O3 GOL C1901 >GLU.C 44 157.18 120.22 44.20 157.97 118.54 45.19 157.58 119.38 44.69 2 0 9.57 -999 ? O3 GOL C1901 >GLY.C 45 155.66 124.22 48.62 155.39 124.25 47.85 155.52 124.24 48.23 1 0 11.06 -999 ? O3 GOL C1901 >GLY.C 46 154.15 127.64 48.04 153.68 126.93 48.08 153.91 127.29 48.06 1 0 11.75 -999 ? O3 GOL C1901 >TYR^C 47 149.80 129.36 48.45 149.55 129.08 51.21 149.68 129.22 49.83 3 0 13.41 -999 ? O3 GOL C1901 >PHE^C 48 150.16 125.74 41.77 148.90 123.30 41.28 149.53 124.52 41.53 3 0 -4.71 -999 ? O3 GOL C1901s >LYS^C 49 147.41 128.03 39.92 142.61 128.90 38.51 145.01 128.46 39.21 2 0 10.29 -999 ? O2 GOL C1901 >GLU^C 50 147.72 125.56 34.28 147.67 123.54 33.74 147.70 124.55 34.01 2 0 -3.82 -999 ? O2 GOL C1901s >THR^C 51 146.36 130.30 34.58 146.96 132.15 35.42 146.66 131.22 35.00 2 0 10.18 -999 ? O1 GOL C1901 >ASP^C 52 147.21 130.59 30.19 147.01 130.37 28.08 147.11 130.48 29.14 2 0 12.06 -999 ? O1 GOL C1901 >ARG^C 53 146.33 122.48 29.52 148.17 121.33 31.67 147.25 121.90 30.59 2 0 4.89 -999 ? O2 GOL C1901 >SER.C 54 147.47 126.83 25.21 148.44 127.11 23.04 147.96 126.97 24.13 2 0 14.46 -999 ? O1 GOL C1901 >PRO.C 55 143.62 127.38 23.55 145.07 125.70 23.57 144.35 126.54 23.56 3 0 14.73 -999 ? O2 GOL C1901 >TYR.C 56 147.08 126.92 19.41 145.08 128.68 18.52 146.08 127.80 18.97 3 0 18.89 -999 ? O2 GOL C1901 >THR^C 57 149.27 121.51 20.66 147.73 120.13 20.20 148.50 120.82 20.43 2 0 16.34 -999 ? O2 GOL C1901 >MET?C 58 152.62 120.30 19.40 155.36 122.65 21.82 153.99 121.48 20.61 2 0 15.27 -999 ? O1 GOL C1901 >GLU^C 59 152.75 116.35 16.84 151.33 114.88 17.42 152.04 115.61 17.13 2 0 20.19 -999 ? O2 GOL C1901 >VAL^C 60 157.24 116.01 20.95 157.48 117.21 22.73 157.36 116.61 21.84 3 0 17.16 -999 ? O1 GOL C1901 >GLU^C 61 160.74 113.36 18.70 162.31 114.29 17.61 161.52 113.83 18.15 2 0 23.56 -999 ? O1 GOL C1901 >LYS^C 62 160.07 111.06 24.23 156.23 109.52 28.21 158.15 110.29 26.22 2 0 15.99 -999 ? O2 GOL C1901 >PRO.C 63 162.38 109.05 27.33 161.68 108.55 25.27 162.03 108.80 26.30 3 0 20.53 -999 ? C1 GOL C1901 >THR.C 71 161.32 106.68 20.64 162.66 108.27 20.04 161.99 107.48 20.34 2 0 24.87 -999 ? O2 GOL C1901 >GLU^C 72 157.04 105.81 21.84 155.70 105.06 23.29 156.37 105.44 22.57 2 0 21.88 -999 ? O2 GOL C1901 >MET?C 73 155.77 111.00 19.64 157.65 112.74 17.54 156.71 111.87 18.59 2 0 22.39 -999 ? O2 GOL C1901 >VAL^C 74 153.58 112.61 22.27 154.78 112.02 23.98 154.18 112.31 23.12 3 0 16.81 -999 ? O2 GOL C1901 >THR^C 75 151.33 115.63 21.85 149.23 115.43 21.37 150.28 115.53 21.61 2 0 16.18 -999 ? O2 GOL C1901 >ARG^C 76 153.02 116.91 26.58 154.63 114.54 27.70 153.83 115.72 27.14 2 0 12.29 -999 ? O2 GOL C1901 >ASN^C 77 149.21 122.45 26.13 147.53 121.25 26.66 148.37 121.85 26.39 2 0 9.92 -999 ? O2 GOL C1901 >GLN.C 78 151.60 124.90 20.80 151.35 126.44 19.35 151.47 125.67 20.07 2 0 17.57 -999 ? O1 GOL C1901 >SER.C 79 152.54 126.39 26.52 151.63 128.65 26.08 152.09 127.52 26.30 2 0 11.88 -999 ? O1 GOL C1901 >THR^C 80 151.58 126.43 30.18 151.60 124.76 31.56 151.59 125.60 30.87 2 0 5.30 -999 ? O1 GOL C1901 >LEU^C 81 150.74 130.72 31.82 150.78 132.76 32.52 150.76 131.74 32.17 3 0 9.71 -999 ? O1 GOL C1901 >ILE^C 82 151.71 128.48 37.01 152.55 127.45 37.22 152.13 127.97 37.12 3 0 4.90 -999 ? O1 GOL C1901 >TYR^C 83 149.52 133.95 39.18 148.57 136.34 38.09 149.04 135.14 38.63 3 0 12.44 -999 ? O1 GOL C1901 >TYR^C 84 155.65 129.37 42.44 156.62 127.68 44.43 156.13 128.53 43.43 3 0 9.85 -999 ? O1 GOL C1901 >LEU^C 85 152.30 132.98 45.66 151.71 134.63 46.90 152.00 133.80 46.28 3 0 14.42 -999 ? O1 GOL C1901 >LEU^C 86 157.40 132.07 48.36 158.48 130.43 47.55 157.94 131.25 47.95 3 0 15.36 -999 ? O1 GOL C1901 >THR.C 87 154.44 133.19 51.68 152.52 132.26 51.51 153.48 132.72 51.59 2 0 16.92 -999 ? O3 GOL C1901 >PRO.C 88 154.56 135.29 55.49 155.42 133.46 54.57 154.99 134.37 55.03 3 0 21.30 -999 ? O3 GOL C1901 >ASP.C 89 152.15 130.32 56.35 151.16 130.16 54.50 151.65 130.24 55.42 2 0 17.67 -999 ? O3 GOL C1901 >SER.C 90 155.07 128.53 53.12 154.12 126.92 51.57 154.59 127.72 52.35 2 0 14.02 -999 ? O3 GOL C1901 >PRO.C 91 159.10 129.56 54.34 157.88 129.83 52.51 158.49 129.70 53.42 3 0 18.52 -999 ? O3 GOL C1901 >ILE^C 92 160.86 126.32 51.15 162.05 125.86 51.80 161.45 126.09 51.47 3 0 17.23 -999 ? O3 GOL C1901 >GLY^C 93 159.81 125.78 46.83 160.54 125.64 47.42 160.17 125.71 47.12 1 0 13.18 -999 ? O3 GOL C1901 >LYS^C 94 161.58 122.48 47.40 160.49 120.58 53.33 161.03 121.53 50.37 2 0 16.92 -999 ? O3 GOL C1901 >PHE^C 95 166.44 121.18 45.60 168.59 122.86 46.18 167.51 122.02 45.89 3 0 18.35 -999 ? C1 GOL C1901 >HIS^C 96 160.37 121.38 41.43 159.84 123.37 41.06 160.11 122.37 41.25 3 0 9.69 -999 ? C1 GOL C1901 >LYS^C 97 163.30 119.33 38.22 166.56 114.68 36.90 164.93 117.01 37.56 2 0 17.09 -999 ? C1 GOL C1901 >ASN^C 98 160.68 120.91 34.68 159.00 120.62 33.38 159.84 120.76 34.03 2 0 8.51 -999 ? O1 GOL C1901 >ILE.C 99 161.43 116.98 30.81 162.32 116.55 29.80 161.88 116.77 30.30 3 0 13.68 -999 ? O1 GOL C1901 >ASN.C 100 160.54 121.61 29.05 159.70 119.87 28.12 160.12 120.74 28.58 2 0 12.22 -999 ? O1 GOL C1901 >ARG.C 101 163.77 126.78 27.00 165.49 129.29 26.85 164.63 128.03 26.92 2 0 18.11 -999 ? O1 GOL C1901 >ILE^C 102 160.73 126.65 33.60 159.69 126.06 34.43 160.21 126.36 34.02 3 0 9.62 -999 ? O1 GOL C1901 >ILE^C 103 160.08 131.61 30.68 159.95 132.28 29.47 160.01 131.94 30.08 3 0 13.86 -999 ? O1 GOL C1901 >HIS^C 104 161.39 131.07 36.65 161.63 129.00 36.89 161.51 130.04 36.77 3 0 12.14 -999 ? O1 GOL C1901 >ILE^C 105 157.89 136.79 34.33 158.66 137.29 33.26 158.28 137.04 33.80 3 0 15.71 -999 ? O1 GOL C1901 >LEU^C 106 160.44 139.04 39.12 160.48 139.99 41.05 160.46 139.51 40.09 3 0 18.98 -999 ? O1 GOL C1901 >GLN^C 107 154.42 138.86 37.89 152.43 138.24 37.46 153.43 138.55 37.67 2 0 15.17 -999 ? O1 GOL C1901 >ARG^C 108 152.54 142.82 43.26 151.11 144.25 45.58 151.83 143.54 44.42 2 0 22.96 -999 ? O1 GOL C1901 >GLY^C 109 158.25 140.78 46.12 158.62 140.96 45.46 158.43 140.87 45.79 1 0 21.15 -999 ? O1 GOL C1901 >LYS.C 110 161.71 139.26 46.53 163.20 144.39 46.83 162.46 141.82 46.68 2 0 26.32 -999 ? O1 GOL C1901 >GLY^C 111 163.15 135.76 46.71 163.71 136.22 46.30 163.43 135.99 46.51 1 0 19.92 -999 ? O1 GOL C1901 >GLN^C 112 168.50 133.03 46.93 169.91 133.74 48.35 169.21 133.38 47.64 2 0 24.26 -999 ? O1 GOL C1901 >TYR^C 113 165.10 130.81 41.92 162.37 130.83 41.35 163.73 130.82 41.64 3 0 15.28 -999 ? O1 GOL C1901 >VAL^C 114 169.18 127.76 44.39 169.90 127.19 46.35 169.54 127.48 45.37 3 0 20.50 -999 ? O1 GOL C1901 >LEU^C 115 169.20 125.91 40.17 169.73 127.78 39.25 169.47 126.85 39.71 3 0 18.58 -999 ? O1 GOL C1901 >VAL^C 116 171.81 122.27 41.21 172.19 121.04 42.96 172.00 121.66 42.08 3 0 21.24 -999 ? O1 GOL C1901 >TYR.C 117 173.67 123.08 36.58 172.76 125.64 35.98 173.21 124.36 36.28 3 0 21.72 -999 ? O1 GOL C1901 >PRO.C 118 172.58 117.77 34.93 173.18 117.99 37.08 172.88 117.88 36.00 3 0 21.99 -999 ? O1 GOL C1901 >ASP.C 119 178.03 118.40 36.14 177.70 120.46 36.31 177.86 119.43 36.22 2 0 26.31 -999 ? O1 GOL C1901 >GLY.C 120 176.82 118.68 40.70 176.80 119.24 40.18 176.81 118.96 40.44 1 0 26.00 -999 ? O1 GOL C1901 >GLN.C 121 178.02 124.63 39.26 178.36 125.72 37.48 178.19 125.17 38.37 2 0 26.97 -999 ? O1 GOL C1901 >VAL^C 122 175.34 124.54 42.59 174.82 123.84 44.59 175.08 124.19 43.59 3 0 24.59 -999 ? O1 GOL C1901 >LYS^C 123 174.37 128.14 41.95 175.88 130.01 36.96 175.12 129.08 39.45 2 0 25.30 -999 ? O1 GOL C1901 >SER^C 124 172.32 130.73 43.72 171.22 130.88 45.88 171.77 130.80 44.80 2 0 23.11 -999 ? O1 GOL C1901 >PHE^C 125 169.98 133.58 40.46 167.86 132.27 39.18 168.92 132.92 39.82 3 0 20.22 -999 ? O1 GOL C1901 >LYS^C 126 168.56 136.65 44.17 170.62 139.01 49.65 169.59 137.83 46.91 2 0 28.06 -999 ? O1 GOL C1901 >VAL^C 127 165.35 137.69 42.42 164.01 136.38 41.37 164.68 137.04 41.89 3 0 19.86 -999 ? O1 GOL C1901 >GLY.C 128 164.11 141.26 42.66 164.51 141.17 41.92 164.31 141.21 42.29 1 0 22.88 -999 ? O1 GOL C1901 >PHE.C 129 161.42 144.78 40.35 159.23 143.50 39.22 160.32 144.14 39.78 3 0 23.00 -999 ? O1 GOL C1901 >ASP.C 130 167.73 145.95 43.64 168.62 147.66 44.50 168.17 146.80 44.07 2 0 30.92 -999 ? O1 GOL C1901 >TYR.C 131 168.57 146.54 37.64 168.87 149.06 36.42 168.72 147.80 37.03 3 0 29.32 -999 ? C8 ADE A 500 >LYS.C 132 171.68 147.74 40.36 169.69 153.78 40.28 170.69 150.76 40.32 2 0 31.57 -999 ? C8 ADE A 500 >ASN.C 133 171.58 145.70 44.65 171.99 147.56 45.54 171.79 146.63 45.09 2 0 33.10 -999 ? O1 GOL C1901 >GLY.C 134 172.28 142.32 41.27 171.63 142.59 41.52 171.95 142.46 41.39 1 0 28.65 -999 ? O1 GOL C1901 >GLU.C 135 168.08 142.51 43.72 166.57 142.98 45.14 167.32 142.74 44.43 2 0 26.33 -999 ? O1 GOL C1901 >VAL.C 136 167.16 139.76 38.42 167.42 137.84 37.49 167.29 138.80 37.95 3 0 22.27 -999 ? O1 GOL C1901 >SER.C 137 163.55 140.21 37.15 163.65 142.66 37.22 163.60 141.43 37.19 2 0 22.99 -999 ? O1 GOL C1901 >GLN^C 138 162.40 138.70 32.56 162.76 139.25 30.52 162.58 138.97 31.54 2 0 20.56 -999 ? O1 GOL C1901 >TRP^C 139 164.72 132.19 37.65 162.24 134.97 38.90 163.48 133.58 38.27 3 0 15.96 -999 ? O1 GOL C1901 >VAL^C 140 165.42 130.83 32.73 165.23 130.53 30.57 165.32 130.68 31.65 3 0 16.49 -999 ? O1 GOL C1901 >VAL^C 141 166.44 127.56 34.33 165.34 126.87 36.10 165.89 127.21 35.22 3 0 15.00 -999 ? O1 GOL C1901 >PRO.C 142 169.43 126.08 31.71 167.36 125.44 32.21 168.40 125.76 31.96 3 0 17.69 -999 ? O1 GOL C1901 >GLY.C 143 165.52 121.63 31.71 166.35 121.80 31.83 165.94 121.71 31.77 1 0 14.90 -999 ? O1 GOL C1901 >GLY.C 144 167.03 118.92 33.88 166.95 119.67 34.15 166.99 119.29 34.01 1 0 16.29 -999 ? O1 GOL C1901 >VAL.C 145 168.22 121.35 36.52 169.51 122.99 36.03 168.87 122.17 36.28 3 0 17.37 -999 ? O1 GOL C1901 >PHE^C 146 167.22 118.61 41.10 166.40 115.95 40.88 166.81 117.28 40.99 3 0 16.71 -999 ? C1 GOL C1901 >LYS^C 147 165.62 124.17 41.44 160.89 126.43 37.84 163.26 125.30 39.64 2 0 10.01 -999 ? O1 GOL C1901 >ALA^C 148 164.43 125.46 44.79 165.16 124.81 45.94 164.79 125.13 45.36 2 0 16.55 -999 ? C1 GOL C1901 >SER^C 149 163.58 128.93 46.04 161.38 129.11 45.07 162.48 129.02 45.56 2 0 14.30 -999 ? O1 GOL C1901 >PHE^C 150 165.27 130.81 50.33 167.94 131.66 50.23 166.61 131.23 50.28 3 0 21.92 -999 ? O1 GOL C1901 >LEU^C 151 159.74 133.84 50.79 159.17 135.82 51.44 159.46 134.83 51.12 3 0 20.26 -999 ? O1 GOL C1901 >LEU.C 152 164.23 137.51 50.25 166.14 136.71 49.71 165.18 137.11 49.98 3 0 23.68 -999 ? O1 GOL C1901 >PRO.C 153 163.98 139.52 54.60 162.30 139.04 53.24 163.14 139.28 53.92 3 0 26.38 -999 ? O1 GOL C1901 >ASN~C 154 160.52 142.23 50.24 158.78 141.09 49.77 159.65 141.66 50.01 2 0 23.43 -999 ? O1 GOL C1901 >GLU~C 155 159.66 146.89 54.14 160.20 148.86 54.76 159.93 147.87 54.45 2 0 32.67 -999 ? O1 GOL C1901 >GLU~C 156 157.99 144.71 47.12 158.90 144.92 45.19 158.45 144.81 46.15 2 0 24.55 -999 ? O1 GOL C1901 >PHE~C 157 154.00 141.12 47.59 151.92 139.65 46.43 152.96 140.39 47.01 3 0 20.21 -999 ? O1 GOL C1901 >ASP~C 158 152.92 141.67 53.35 151.80 143.42 53.28 152.36 142.55 53.31 2 0 26.27 -999 ? O1 GOL C1901 >ASN.C 159 157.28 138.82 54.17 158.01 140.31 55.50 157.64 139.57 54.83 2 0 26.35 -999 ? O1 GOL C1901 >GLY.C 160 155.40 137.81 49.75 156.15 138.23 49.61 155.78 138.02 49.68 1 0 20.08 -999 ? O1 GOL C1901 >PHE^C 161 159.14 135.31 45.76 161.07 134.95 43.76 160.10 135.13 44.76 3 0 16.85 -999 ? O1 GOL C1901 >LEU^C 162 153.66 137.34 43.51 152.39 136.80 41.85 153.03 137.07 42.68 3 0 15.28 -999 ? O1 GOL C1901 >ILE^C 163 157.47 134.66 39.98 158.42 133.72 40.49 157.95 134.19 40.24 3 0 13.30 -999 ? O1 GOL C1901 >SER^C 164 154.76 133.75 36.85 152.97 135.36 36.47 153.86 134.56 36.66 2 0 12.32 -999 ? O1 GOL C1901 >GLU^C 165 157.34 129.59 37.15 157.60 127.69 38.11 157.47 128.64 37.63 2 0 7.74 -999 ? O1 GOL C1901 >VAL^C 166 155.88 129.75 31.46 155.29 131.11 29.87 155.58 130.43 30.67 3 0 10.25 -999 ? O1 GOL C1901 >VAL^C 167 156.80 126.29 30.31 157.16 124.69 31.72 156.98 125.49 31.02 3 0 8.15 -999 ? O1 GOL C1901 >VAL.C 168 156.97 125.20 26.71 157.51 126.85 25.35 157.24 126.03 26.03 3 0 12.36 -999 ? O1 GOL C1901 >PRO.C 169 157.51 121.07 24.54 156.80 122.79 25.76 157.15 121.93 25.15 3 0 12.81 -999 ? O1 GOL C1901 >GLY.C 170 153.24 122.95 28.19 153.77 122.36 28.10 153.50 122.66 28.14 1 0 8.58 -999 ? O1 GOL C1901 >PHE.C 171 153.30 120.94 34.06 153.74 119.07 36.11 153.52 120.00 35.08 3 0 -4.01 -999 ? O1 GOL C1901s >ASP~C 172 153.21 116.81 30.64 152.37 114.88 30.62 152.79 115.85 30.63 2 0 9.22 -999 ? O2 GOL C1901 >PHE~C 173 151.21 115.28 36.33 149.30 116.99 37.50 150.25 116.13 36.91 3 0 4.81 -999 ? C3 GOL C1901 >GLU~C 174 154.24 111.69 31.90 154.05 110.16 30.47 154.15 110.93 31.18 2 0 13.54 -999 ? O2 GOL C1901 >ASP.C 175 157.90 117.18 31.56 156.68 116.62 29.91 157.29 116.90 30.74 2 0 10.66 -999 ? O1 GOL C1901 >HIS^C 176 157.21 117.94 38.21 157.48 118.99 40.00 157.35 118.46 39.10 3 0 7.29 -999 ? C1 GOL C1901 >THR^C 177 160.22 114.99 39.13 161.63 113.91 37.82 160.93 114.45 38.47 2 0 13.25 -999 ? C1 GOL C1901 >PHE^C 178 159.27 115.44 43.88 157.53 113.30 44.32 158.40 114.37 44.10 3 0 10.90 -999 ? O3 GOL C1901 >LEU.C 179 165.23 116.77 45.20 167.34 116.76 45.58 166.29 116.77 45.39 3 0 17.41 -999 ? O3 GOL C1901 >LYS.C 180 163.89 112.64 46.86 163.54 106.47 45.76 163.72 109.56 46.31 2 0 20.00 -999 ? O3 GOL C1901 >GLY~C 181 165.66 113.75 50.03 166.23 113.72 49.40 165.95 113.73 49.72 1 0 19.59 -999 ? O3 GOL C1901 >GLU~C 182 170.51 115.98 53.19 171.23 115.96 55.18 170.87 115.97 54.18 2 0 26.37 -999 ? O3 GOL C1901 >ASP~C 183 169.34 110.13 50.56 169.06 109.63 52.58 169.20 109.88 51.57 2 0 25.06 -999 ? O3 GOL C1901 >GLU~C 184 168.68 112.73 44.51 166.86 112.61 43.45 167.77 112.67 43.98 2 0 18.70 -999 ? O3 GOL C1901 >LEU~C 185 170.83 116.75 48.61 170.51 118.87 48.39 170.67 117.81 48.50 3 0 22.40 -999 ? O3 GOL C1901 >LYS~C 186 174.37 114.14 48.91 174.42 112.17 55.03 174.40 113.15 51.97 2 0 29.69 -999 ? O3 GOL C1901 >HIS~C 187 174.78 109.74 44.68 175.79 108.53 43.31 175.28 109.13 43.99 3 0 27.79 -999 ? O3 GOL C1901 >LEU~C 188 174.22 115.06 42.61 172.47 116.15 43.19 173.34 115.60 42.90 3 0 23.70 -999 ? C1 GOL C1901 >VAL~C 189 176.43 117.89 45.62 175.06 119.54 45.95 175.74 118.71 45.79 3 0 26.13 -999 ? C1 GOL C1901 >GLY~C 190 178.54 116.34 48.35 177.72 116.48 48.49 178.13 116.41 48.42 1 0 29.91 -999 ? O3 GOL C1901 >PRO~C 191 179.89 114.73 52.08 177.98 115.53 51.31 178.93 115.13 51.70 3 0 31.54 -999 ? O3 GOL C1901 >GLU~C 192 180.77 119.87 52.99 182.51 120.63 53.94 181.64 120.25 53.46 2 0 35.32 -999 ? O3 GOL C1901 >LYS~C 193 177.05 121.15 50.66 176.96 126.15 48.94 177.00 123.65 49.80 2 0 28.43 -999 ? O1 GOL C1901 >ALA~C 194 174.02 118.87 51.06 174.07 117.35 50.94 174.04 118.11 51.00 2 0 26.52 -999 ? O3 GOL C1901 >ALA~C 195 173.84 119.71 54.74 175.00 119.64 55.71 174.42 119.68 55.22 2 0 29.46 -999 ? O3 GOL C1901 >GLU~C 196 174.54 125.67 53.14 175.81 126.60 51.73 175.18 126.13 52.43 2 0 28.79 -999 ? C1 GOL C1901 >LEU~C 197 171.31 122.49 49.83 172.36 123.89 48.55 171.83 123.19 49.19 3 0 23.74 -999 ? C1 GOL C1901 >ALA~C 198 168.86 120.30 53.31 169.26 119.70 54.63 169.06 120.00 53.97 2 0 24.12 -999 ? O3 GOL C1901 >PHE~C 199 166.87 125.25 54.17 167.82 127.39 52.65 167.35 126.32 53.41 3 0 22.74 -999 ? O3 GOL C1901 >LEU~C 200 166.37 124.06 49.56 166.53 126.19 49.48 166.45 125.12 49.52 3 0 19.60 -999 ? O3 GOL C1901 >ALA~C 201 164.63 119.64 49.73 165.82 118.76 49.44 165.23 119.20 49.58 2 0 18.41 -999 ? O3 GOL C1901 >HIS.C 202 160.20 116.89 49.36 158.52 117.92 48.65 159.36 117.40 49.01 3 0 13.21 -999 ? O3 GOL C1901