REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 04-DEC-06 2JB7 COMPND HYPOTHETICAL PROTEIN PAE2307; COMPND 3 CHAIN: A, B, C; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PYROBACULUM AEROPHILUM; SOURCE 3 ORGANISM_TAXID: 13773; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 6 EXPRESSION_SYSTEM_VECTOR: PET28 AUTHOR K.RAJASEKARAN,J.S.LOTT,J.M.JOHNSTON HET AMP C1168 29 HET AMP A1168 29 HET AMP B1168 29 HET EPE A1169 15 HET EPE C1169 15 HET ACT B1169 4 HET EPE B1170 15 SITE 1 AC1 16 HIS B 27 PHE B 28 ALA B 55 SER B 56 SITE 1 AC2 15 ASN A 20 TRP A 95 ALA A 117 ASN A 118 SITE 1 AC3 19 PHE A 28 GLU A 54 ALA A 55 SER A 56 SITE 1 AC4 6 GLN A 17 GLY A 18 ASN A 93 ALA A 94 SITE 1 AC5 7 GLY C 18 PRO C 44 ASN C 93 ALA C 94 SITE 1 AC6 5 ARG A 111 ARG B 111 HOH B2109 ARG C 111 SITE 1 AC7 7 PRO A 44 GLY B 18 ASN B 93 ALA B 94 >SER.A 5 22.59 13.03 8.73 22.00 15.38 8.35 22.29 14.20 8.54 2 0 23.51 -999 ? O ACT B1169 >ILE.A 6 27.01 13.92 7.14 28.02 13.06 6.48 27.51 13.49 6.81 3 0 17.48 -999 ? O ACT B1169 >PHE^A 8 30.68 18.22 6.12 30.04 16.12 4.43 30.36 17.17 5.27 3 0 16.06 -999 ? OXT ACT B1169 >GLU^A 9 33.49 21.23 13.25 33.06 20.17 15.02 33.27 20.70 14.14 2 0 19.64 -999 ? OXT ACT B1169 >LEU^A 10 36.15 24.34 9.18 36.22 24.49 7.05 36.18 24.42 8.12 3 0 17.67 -999 ? OXT ACT B1169 >ILE^A 11 39.64 21.60 13.01 39.01 21.57 14.24 39.33 21.58 13.62 3 0 16.82 -999 ? OXT ACT B1169 >ASP^A 12 41.69 27.04 12.42 43.37 28.19 11.94 42.53 27.61 12.18 2 0 14.44 -999 ? O3' AMP A1168 >VAL^A 13 45.37 24.25 12.79 46.10 22.31 11.99 45.73 23.28 12.39 3 0 12.23 -999 ? O3' AMP A1168 >PRO.A 14 46.30 26.15 16.57 47.19 26.10 14.50 46.74 26.12 15.53 3 0 13.79 -999 ? O3' AMP A1168 >ILE.A 15 51.49 25.84 11.91 51.76 24.75 10.96 51.62 25.30 11.43 3 0 7.57 -999 ? O3' AMP A1168 >PRO.A 16 53.02 27.23 17.22 53.28 27.99 15.08 53.15 27.61 16.15 3 0 9.49 -999 ? O1S EPE A1169 >GLN.A 17 58.45 31.46 12.41 58.05 30.77 10.41 58.25 31.11 11.41 2 0 -4.46 -999 ? O1S EPE A1169s >GLY.A 18 59.50 27.13 13.17 58.74 26.93 13.14 59.12 27.03 13.16 1 0 -3.21 -999 ? O1S EPE A1169s >THR.A 19 57.12 24.20 13.52 55.64 24.72 15.05 56.38 24.46 14.28 2 0 7.16 -999 ? C10 EPE A1169 >ASN^A 20 56.55 20.95 10.11 57.48 22.20 8.71 57.01 21.57 9.41 2 0 -3.45 -999 ? O2' AMP A1168s >VAL^A 21 52.58 19.61 11.61 50.42 20.01 11.69 51.50 19.81 11.65 3 0 8.25 -999 ? O2' AMP A1168 >ILE^A 22 53.04 14.99 10.47 54.10 14.20 9.91 53.57 14.60 10.19 3 0 9.17 -999 ? O2' AMP A1168 >ILE^A 23 47.17 15.73 10.62 46.23 16.72 11.12 46.70 16.23 10.87 3 0 10.61 -999 ? OXT ACT B1169 >GLY^A 24 47.25 11.13 10.02 46.93 11.34 10.74 47.09 11.24 10.38 1 0 7.85 -999 ? OXT ACT B1169 >GLN^A 25 42.87 7.18 10.86 41.34 6.84 9.50 42.11 7.01 10.18 2 0 7.58 -999 ? O ACT B1169 >ALA.A 26 46.43 4.93 12.65 47.60 5.22 13.58 47.01 5.07 13.11 2 0 8.03 -999 ? O1PBAMP B1168 >HIS.A 27 45.19 0.05 13.74 46.53 -1.42 13.06 45.86 -0.69 13.40 3 0 4.83 -999 ? O2' AMP B1168 >PHE.A 28 47.35 -1.58 18.69 48.36 -3.35 20.59 47.86 -2.46 19.64 3 0 -3.68 -999 ? C4 AMP B1168s >ILE.A 29 47.02 1.64 22.77 47.07 1.46 24.12 47.05 1.55 23.44 3 0 4.99 -999 ? O3PBAMP B1168 >LYS~A 30 50.95 1.18 20.42 54.27 -2.18 17.58 52.61 -0.50 19.00 2 0 7.75 -999 ? C2 AMP B1168 >THR~A 31 50.75 3.93 17.80 49.24 4.76 16.46 50.00 4.35 17.13 2 0 7.22 -999 ? O1PBAMP B1168 >VAL~A 32 51.86 6.49 20.35 51.41 6.95 22.48 51.64 6.72 21.42 3 0 9.49 -999 ? O1PBAMP B1168 >GLU~A 33 54.63 3.53 23.47 55.46 2.27 24.97 55.04 2.90 24.22 2 0 13.36 -999 ? O1PBAMP B1168 >ASP~A 34 55.19 2.70 16.80 55.23 0.68 17.48 55.21 1.69 17.14 2 0 10.19 -999 ? C2 AMP B1168 >LEU~A 35 54.21 8.17 16.36 52.87 8.07 14.63 53.54 8.12 15.49 3 0 12.45 -999 ? O1PBAMP B1168 >TYR~A 36 58.66 8.51 21.76 60.87 9.20 23.33 59.77 8.86 22.55 3 0 17.90 -999 ? O1PBAMP B1168 >GLU~A 37 60.18 4.16 19.86 60.22 2.09 20.12 60.20 3.13 19.99 2 0 15.25 -999 ? C2 AMP B1168 >ALA~A 38 60.08 7.01 14.62 58.81 6.91 13.77 59.45 6.96 14.19 2 0 16.43 -999 ? C2 EPE A1169 >LEU~A 39 59.64 11.55 16.19 57.85 12.40 15.35 58.74 11.97 15.77 3 0 12.59 -999 ? C2 EPE A1169 >VAL~A 40 63.44 10.39 18.08 63.73 9.61 20.13 63.58 10.00 19.10 3 0 14.67 -999 ? C8 EPE A1169 >THR~A 41 65.45 7.88 16.02 64.51 5.91 16.23 64.98 6.90 16.13 2 0 17.00 -999 ? C3 EPE A1169 >SER.A 42 65.25 9.97 12.83 63.22 9.23 11.74 64.23 9.60 12.28 2 0 12.99 -999 ? C2 EPE A1169 >VAL.A 43 66.96 13.24 13.78 66.28 14.98 12.63 66.62 14.11 13.20 3 0 8.29 -999 ? C3 EPE A1169 >PRO.A 44 71.06 13.09 15.46 68.98 13.70 16.12 70.02 13.40 15.79 3 0 -10.08 -999 ? C8 EPE A1169s >GLY.A 45 68.05 17.29 17.80 67.53 16.82 17.40 67.79 17.05 17.60 1 0 7.09 -999 ? C8 EPE A1169 >VAL.A 46 64.39 16.83 17.06 63.01 15.21 16.56 63.70 16.02 16.81 3 0 8.63 -999 ? C8 EPE A1169 >LYS^A 47 61.84 18.45 19.32 64.58 19.44 23.92 63.21 18.94 21.62 2 0 11.15 -999 ? O8 EPE A1169 >PHE^A 48 58.97 14.68 19.13 59.94 12.67 20.81 59.45 13.68 19.97 3 0 13.42 -999 ? C2 EPE A1169 >GLY^A 49 54.92 16.48 20.56 55.08 16.27 19.72 55.00 16.38 20.14 1 0 14.27 -999 ? C10 EPE A1169 >ILE^A 50 53.58 12.30 18.83 53.15 10.87 19.39 53.37 11.58 19.11 3 0 13.50 -999 ? O1PBAMP B1168 >ALA^A 51 49.17 12.85 20.38 48.41 14.14 20.81 48.79 13.49 20.59 2 0 12.55 -999 ? O1PBAMP B1168 >PHE^A 52 46.94 7.46 18.89 45.58 5.20 18.07 46.26 6.33 18.48 3 0 4.90 -999 ? O1PBAMP B1168 >CYH^A 53 43.14 9.57 19.68 42.25 12.09 18.89 42.70 10.83 19.29 2 0 9.39 -999 ? O1PBAMP B1168 >GLU.A 54 42.63 4.34 23.01 42.75 3.97 25.08 42.69 4.16 24.05 2 0 -4.64 -999 ? O3PBAMP B1168s >ALA.A 55 39.16 5.22 19.76 39.11 4.95 18.25 39.13 5.09 19.01 2 0 -3.85 -999 ? O2PBAMP B1168s >SER.A 56 37.97 2.56 22.17 39.21 0.61 21.53 38.59 1.59 21.85 2 0 -2.69 -999 ? O2PBAMP B1168s >GLY.A 57 38.82 1.56 25.73 38.38 2.21 25.43 38.60 1.88 25.58 1 0 5.10 -999 ? O3PAAMP B1168 >LYS.A 58 39.30 4.66 27.85 41.92 3.73 33.45 40.61 4.19 30.65 2 0 12.02 -999 ? O3PAAMP B1168 >ARG.A 59 35.51 6.05 23.92 33.08 7.87 23.61 34.30 6.96 23.77 2 0 10.57 -999 ? O2PBAMP B1168 >LEU^A 60 42.94 8.70 27.02 42.24 8.54 29.08 42.59 8.62 28.05 3 0 10.01 -999 ? O3PBAMP B1168 >VAL^A 61 44.29 11.33 23.88 44.11 13.36 23.02 44.20 12.34 23.45 3 0 10.28 -999 ? O1PBAMP B1168 >ARG^A 62 46.47 6.92 25.75 45.34 4.98 27.85 45.90 5.95 26.80 2 0 8.00 -999 ? O3PBAMP B1168 >HIS^A 63 50.00 13.21 25.84 49.74 13.55 27.90 49.87 13.38 26.87 3 0 14.40 -999 ? O1PBAMP B1168 >GLU^A 64 54.77 9.12 24.23 55.29 8.66 26.23 55.03 8.89 25.23 2 0 14.94 -999 ? O1PBAMP B1168 >ALA^A 65 56.92 14.62 23.81 56.08 15.81 24.12 56.50 15.22 23.97 2 0 16.77 -999 ? C10 EPE A1169 >ASN.A 66 61.58 15.52 23.98 61.99 16.18 22.00 61.79 15.85 22.99 2 0 12.25 -999 ? C8 EPE A1169 >ASP~A 67 59.21 20.18 22.94 59.15 22.27 22.85 59.18 21.23 22.90 2 0 11.94 -999 ? O8 EPE A1169 >GLU~A 68 56.74 20.25 28.77 55.79 18.38 28.74 56.27 19.31 28.75 2 0 19.34 -999 ? O8 EPE A1169 >GLU~A 69 56.85 24.45 22.88 57.40 25.13 20.88 57.12 24.79 21.88 2 0 10.67 -999 ? C10 EPE A1169 >LEU~A 70 55.83 20.36 20.46 57.08 21.55 19.17 56.46 20.96 19.82 3 0 10.84 -999 ? C10 EPE A1169 >ARG~A 71 52.65 16.74 26.92 54.81 14.60 27.50 53.73 15.67 27.21 2 0 18.29 -999 ? O1PBAMP B1168 >ASN~A 72 50.31 21.97 25.16 50.93 21.43 27.12 50.62 21.70 26.14 2 0 19.56 -999 ? C10 EPE A1169 >LEU~A 73 50.84 22.30 19.64 51.35 24.39 19.23 51.10 23.35 19.44 3 0 13.50 -999 ? C10 EPE A1169 >ALA~A 74 49.42 18.14 19.59 50.50 17.10 19.71 49.96 17.62 19.65 2 0 16.03 -999 ? C10 EPE A1169 >ILE~A 75 47.21 17.26 23.89 47.37 16.57 25.15 47.29 16.91 24.52 3 0 15.46 -999 ? O1PBAMP B1168 >ASP~A 76 45.27 21.89 21.94 45.70 22.38 24.01 45.49 22.13 22.97 2 0 20.20 -999 ? O1PBAMP B1168 >LEU~A 77 45.61 19.67 16.99 45.29 20.24 14.89 45.45 19.96 15.94 3 0 15.37 -999 ? O2' AMP A1168 >CYH~A 78 43.51 16.06 18.83 45.53 14.12 18.64 44.52 15.09 18.73 2 0 11.64 -999 ? O1PBAMP B1168 >LYS~A 79 40.85 17.43 21.21 41.87 20.01 26.50 41.36 18.72 23.86 2 0 18.52 -999 ? O1PBAMP B1168 >LYS~A 80 39.51 19.76 18.55 40.41 24.41 20.73 39.96 22.09 19.64 2 0 21.75 -999 ? O3' AMP A1168 >ILE~A 81 40.68 16.53 15.03 41.53 16.18 13.86 41.11 16.35 14.45 3 0 13.75 -999 ? OXT ACT B1169 >ALA~A 82 38.08 14.70 18.16 36.97 15.47 18.85 37.53 15.09 18.50 2 0 14.14 -999 ? O1PBAMP B1168 >ALA.A 83 38.06 11.82 15.68 38.29 12.20 14.22 38.17 12.01 14.95 2 0 11.97 -999 ? O1PBAMP B1168 >GLY.A 84 38.93 8.24 16.60 39.16 8.70 15.96 39.04 8.47 16.28 1 0 7.38 -999 ? O2PBAMP B1168 >HIS.A 85 42.00 4.59 15.60 41.88 2.76 16.63 41.94 3.68 16.12 3 0 -3.98 -999 ? O1PBAMP B1168s >VAL^A 86 43.67 10.40 14.33 42.79 12.23 13.50 43.23 11.32 13.91 3 0 10.36 -999 ? O1PBAMP B1168 >PHE^A 87 48.97 10.05 13.94 50.20 9.55 11.49 49.59 9.80 12.71 3 0 11.14 -999 ? OXT ACT B1169 >VAL^A 88 48.97 14.72 15.39 47.78 16.51 15.64 48.38 15.62 15.51 3 0 14.38 -999 ? O2' AMP A1168 >ILE^A 89 53.59 14.52 14.53 54.52 13.48 14.32 54.06 14.00 14.42 3 0 12.20 -999 ? O2' AMP A1168 >TYR^A 90 52.46 20.58 16.44 50.02 21.79 15.84 51.24 21.18 16.14 3 0 11.96 -999 ? O2' AMP A1168 >ILE^A 91 58.59 18.09 14.12 58.52 17.05 13.07 58.56 17.57 13.60 3 0 7.78 -999 ? C2 EPE A1169 >ARG^A 92 60.01 24.19 18.32 58.47 26.82 17.76 59.24 25.50 18.04 2 0 7.65 -999 ? C10 EPE A1169 >ASN.A 93 65.22 20.83 15.85 65.21 22.48 17.19 65.21 21.66 16.52 2 0 -3.95 -999 ? O8 EPE A1169s >ALA.A 94 63.47 18.71 11.79 63.19 17.30 12.42 63.33 18.01 12.11 2 0 -5.24 -999 ? C2 EPE A1169s >TRP~A 95 64.31 20.41 7.23 62.24 23.75 7.00 63.27 22.08 7.12 3 0 3.23 -999 ? N1 AMP A1168s >PRO~A 96 57.13 18.22 7.70 59.03 17.04 7.78 58.08 17.63 7.74 3 0 5.08 -999 ? O2' AMP A1168 >ILE~A 97 61.53 15.63 3.61 61.95 16.68 2.71 61.74 16.16 3.16 3 0 4.58 -999 ? C2 AMP A1168 >ASN~A 98 63.92 14.80 8.66 64.98 16.54 7.97 64.45 15.67 8.31 2 0 6.19 -999 ? C2 AMP A1168 >VAL~A 99 60.71 11.71 9.28 60.16 13.10 10.90 60.44 12.40 10.09 3 0 10.36 -999 ? C2 AMP A1168 >LEU~A 100 57.34 11.74 5.70 55.70 13.18 5.76 56.52 12.46 5.73 3 0 9.40 -999 ? O2' AMP A1168 >ASN~A 101 60.18 7.32 4.50 59.89 8.02 2.51 60.04 7.67 3.50 2 0 12.91 -999 ? C2 AMP A1168 >ALA~A 102 59.65 6.32 8.97 60.56 6.96 10.00 60.11 6.64 9.48 2 0 14.98 -999 ? C2 AMP A1168 >ILE~A 103 55.59 8.79 9.94 55.05 9.92 10.55 55.32 9.35 10.24 3 0 13.22 -999 ? OXT ACT B1169 >LYS~A 104 54.61 5.72 6.74 56.42 9.18 1.72 55.51 7.45 4.23 2 0 12.12 -999 ? CH3 ACT B1169 >ASN~A 105 57.74 2.29 7.30 58.05 2.51 5.17 57.90 2.40 6.24 2 0 15.61 -999 ? OXT ACT B1169 >VAL.A 106 55.00 2.30 11.29 54.84 3.57 13.03 54.92 2.94 12.16 3 0 12.79 -999 ? N3 AMP B1168 >PRO.A 107 54.58 -1.98 11.75 53.25 -0.29 11.25 53.92 -1.13 11.50 3 0 10.10 -999 ? C2 AMP B1168 >GLU.A 108 49.95 0.57 15.46 51.94 0.13 15.95 50.95 0.35 15.70 2 0 7.71 -999 ? N3 AMP B1168 >VAL.A 109 49.86 3.97 10.55 51.13 5.72 10.33 50.49 4.84 10.44 3 0 10.85 -999 ? OXT ACT B1169 >VAL.A 110 47.22 3.71 7.81 45.43 3.30 8.99 46.32 3.51 8.40 3 0 8.06 -999 ? O ACT B1169 >ARG^A 111 43.46 7.16 6.45 40.95 8.56 5.33 42.20 7.86 5.89 2 0 -3.99 -999 ? O ACT B1169s >ILE^A 112 50.24 10.84 6.11 51.60 10.99 6.54 50.92 10.91 6.33 3 0 7.53 -999 ? OXT ACT B1169 >PHE^A 113 44.42 12.98 7.04 42.72 10.93 7.90 43.57 11.95 7.47 3 0 5.19 -999 ? OXT ACT B1169 >ALA^A 114 48.92 16.53 5.70 48.15 17.69 6.28 48.54 17.11 5.99 2 0 9.37 -999 ? O2' AMP A1168 >ALA^A 115 52.56 17.34 6.32 53.59 16.33 5.96 53.07 16.83 6.14 2 0 6.27 -999 ? O2' AMP A1168 >THR^A 116 52.96 21.12 6.26 51.14 22.17 5.70 52.05 21.65 5.98 2 0 4.79 -999 ? O3' AMP A1168 >ALA.A 117 53.73 24.45 7.89 55.19 24.91 8.09 54.46 24.68 7.99 2 0 -3.21 -999 ? O3' AMP A1168s >ASN.A 118 50.61 25.86 4.39 52.04 25.88 2.86 51.33 25.87 3.63 2 0 -3.50 -999 ? O3PBAMP A1168s >PRO.A 119 48.42 29.77 5.90 48.50 27.70 6.67 48.46 28.74 6.28 3 0 8.34 -999 ? O3' AMP A1168 >LEU^A 120 46.85 23.52 7.96 46.93 21.41 7.62 46.89 22.47 7.79 3 0 9.14 -999 ? O3' AMP A1168 >LYS^A 121 42.25 23.39 7.97 41.12 28.57 9.35 41.68 25.98 8.66 2 0 15.54 -999 ? O3' AMP A1168 >VAL^A 122 40.97 19.92 8.77 41.94 18.43 10.06 41.46 19.18 9.42 3 0 11.91 -999 ? OXT ACT B1169 >ILE^A 123 37.18 18.89 6.02 36.62 19.45 4.80 36.90 19.17 5.41 3 0 12.35 -999 ? OXT ACT B1169 >VAL^A 124 35.76 16.68 10.01 36.51 16.44 12.06 36.14 16.56 11.03 3 0 13.47 -999 ? OXT ACT B1169 >ALA^A 125 32.44 14.80 9.58 32.27 13.75 8.53 32.36 14.27 9.06 2 0 13.94 -999 ? OXT ACT B1169 >GLU^A 126 29.48 14.49 14.94 29.37 15.81 16.58 29.43 15.15 15.76 2 0 18.34 -999 ? O2PBAMP B1168 >VAL^A 127 27.79 11.38 11.73 29.15 9.84 10.90 28.47 10.61 11.31 3 0 17.29 -999 ? O2PBAMP B1168 >GLU^A 128 25.60 8.19 14.31 25.91 6.14 14.64 25.76 7.16 14.47 2 0 16.28 -999 ? O2PBAMP B1168 >PRO.A 129 24.83 11.46 19.22 26.80 11.39 18.17 25.82 11.43 18.70 3 0 17.82 -999 ? O2PBAMP B1168 >GLU.A 130 30.58 11.76 21.84 30.65 11.25 23.88 30.62 11.51 22.86 2 0 14.49 -999 ? O2PBAMP B1168 >ARG^A 131 30.98 6.59 16.91 30.64 4.44 14.72 30.81 5.52 15.81 2 0 11.58 -999 ? O2PBAMP B1168 >ARG^A 132 33.58 14.59 16.47 34.02 17.52 15.55 33.80 16.06 16.01 2 0 17.62 -999 ? O2PBAMP B1168 >GLY^A 133 36.14 11.22 11.00 35.84 12.00 10.99 35.99 11.61 10.99 1 0 11.64 -999 ? OXT ACT B1169 >VAL^A 134 38.49 13.20 8.85 40.50 13.85 9.21 39.49 13.53 9.03 3 0 8.74 -999 ? OXT ACT B1169 >VAL^A 135 37.10 14.11 5.39 35.10 14.87 4.87 36.10 14.49 5.13 3 0 9.82 -999 ? OXT ACT B1169 >GLY^A 136 40.14 15.99 4.19 39.92 16.32 4.92 40.03 16.16 4.56 1 0 7.72 -999 ? OXT ACT B1169 >VAL^A 137 42.37 18.98 4.65 44.25 17.96 5.13 43.31 18.47 4.89 3 0 9.11 -999 ? OXT ACT B1169 >VAL^A 138 42.96 22.35 3.09 41.36 23.70 2.64 42.16 23.02 2.86 3 0 12.10 -999 ? O3PBAMP A1168 >ASP^A 139 47.59 21.50 2.60 49.66 21.70 3.01 48.62 21.60 2.80 2 0 6.33 -999 ? O3PBAMP A1168 >GLY.A 140 47.56 26.39 2.09 46.85 25.98 1.92 47.21 26.19 2.00 1 0 6.55 -999 ? O3PBAMP A1168 >HIS.A 141 46.10 30.49 0.39 45.61 31.37 2.23 45.86 30.93 1.31 3 0 9.63 -999 ? O3PBAMP A1168 >SER.A 142 44.95 27.57 -4.39 43.42 29.38 -4.76 44.18 28.47 -4.57 2 0 11.83 -999 ? O3PBAMP A1168 >PRO.A 143 46.47 26.20 -8.18 46.89 27.92 -6.80 46.68 27.06 -7.49 3 0 10.16 -999 ? O3PBAMP A1168 >LEU.A 144 48.54 32.81 -8.01 47.87 34.00 -6.32 48.21 33.41 -7.16 3 0 11.87 -999 ? O3PBAMP A1168 >GLY^A 145 49.16 30.57 -11.97 49.47 30.06 -11.37 49.32 30.31 -11.67 1 0 13.56 -999 ? O3PBAMP A1168 >VAL^A 146 51.69 28.38 -13.75 51.00 27.03 -15.37 51.34 27.70 -14.56 3 0 13.97 -999 ? O2PBAMP A1168 >GLU.A 147 56.85 26.62 -13.15 58.25 25.47 -12.07 57.55 26.04 -12.61 2 0 10.95 -999 ? O2PBAMP A1168 >THR~A 148 57.68 29.83 -16.26 57.87 31.90 -15.96 57.78 30.87 -16.11 2 0 16.54 -999 ? O2PBAMP A1168 >GLU~A 149 62.94 27.54 -18.79 62.86 25.57 -17.90 62.90 26.55 -18.35 2 0 18.03 -999 ? O2PBAMP A1168 >LYS~A 150 62.84 31.11 -15.49 64.46 35.96 -19.41 63.65 33.54 -17.45 2 0 22.87 -999 ? O2PAAMP A1168 >ASP~A 151 59.25 30.13 -12.29 58.25 31.99 -12.30 58.75 31.06 -12.29 2 0 13.42 -999 ? O1PBAMP A1168 >ARG~A 152 61.91 23.65 -15.24 64.27 21.89 -16.09 63.09 22.77 -15.66 2 0 17.18 -999 ? O2PBAMP A1168 >GLU~A 153 66.28 28.20 -15.39 67.51 26.46 -15.32 66.90 27.33 -15.35 2 0 18.55 -999 ? O2PBAMP A1168 >GLU~A 154 64.51 32.22 -10.28 63.07 33.75 -10.32 63.79 32.99 -10.30 2 0 13.77 -999 ? O2PAAMP A1168 >ARG~A 155 60.72 24.60 -9.06 60.75 22.54 -11.36 60.74 23.57 -10.22 2 0 11.28 -999 ? O2PBAMP A1168 >LYS~A 156 66.42 24.59 -9.20 67.84 23.42 -14.74 67.13 24.01 -11.97 2 0 18.20 -999 ? O2PBAMP A1168 >LYS~A 157 68.90 27.14 -7.94 71.26 33.03 -8.38 70.08 30.08 -8.16 2 0 16.82 -999 ? N6 AMP A1168 >PHE~A 158 65.18 27.22 -3.01 64.38 26.80 -0.39 64.78 27.01 -1.70 3 0 6.38 -999 ? N6 AMP A1168 >LEU~A 159 66.69 22.41 -4.95 64.72 21.73 -4.29 65.71 22.07 -4.62 3 0 8.56 -999 ? N6 AMP A1168 >ARG~A 160 70.66 22.49 -8.88 68.18 20.69 -9.25 69.42 21.59 -9.07 2 0 13.81 -999 ? N6 AMP A1168 >GLU~A 161 73.32 27.68 -5.85 73.33 29.37 -7.09 73.32 28.53 -6.47 2 0 15.20 -999 ? N6 AMP A1168 >VAL~A 162 70.34 27.48 -0.71 68.91 29.16 -0.62 69.63 28.32 -0.66 3 0 8.34 -999 ? N6 AMP A1168 >VAL.A 163 69.08 24.20 0.83 66.87 24.22 0.61 67.97 24.21 0.72 3 0 -4.77 -999 ? N6 AMP A1168s >LYS.A 164 71.60 22.07 -1.06 74.26 26.11 1.45 72.93 24.09 0.20 2 0 10.52 -999 ? N6 AMP A1168 >TYR.A 165 67.29 19.49 0.23 66.40 20.08 2.83 66.85 19.79 1.53 3 0 -4.52 -999 ? N1 AMP A1168s >LYS.A 166 70.23 18.60 -5.09 66.23 15.04 -6.17 68.23 16.82 -5.63 2 0 12.26 -999 ? C2 AMP A1168 >LEU.A 167 74.45 17.82 -7.16 75.52 17.02 -5.40 74.99 17.42 -6.28 3 0 15.87 -999 ? N6 AMP A1168 >SER.B 5 24.28 16.65 -7.08 24.03 19.03 -7.50 24.16 17.84 -7.29 2 0 23.95 -999 ? CH3 ACT B1169 >ILE.B 6 27.85 15.66 -3.91 29.00 14.89 -4.47 28.42 15.28 -4.19 3 0 17.68 -999 ? CH3 ACT B1169 >LYS^B 7 24.74 12.67 -2.06 19.82 11.14 -5.54 22.28 11.91 -3.80 2 0 23.85 -999 ? O3PBAMP C1168 >PHE^B 8 28.07 13.46 1.50 29.80 15.38 0.43 28.93 14.42 0.96 3 0 15.96 -999 ? O ACT B1169 >GLU^B 9 24.43 7.26 0.37 23.79 5.65 -0.81 24.11 6.46 -0.22 2 0 20.00 -999 ? O ACT B1169 >LEU^B 10 26.41 6.79 6.93 26.75 8.77 7.72 26.58 7.78 7.32 3 0 17.59 -999 ? O ACT B1169 >ILE^B 11 28.58 1.99 4.25 27.59 1.33 3.37 28.08 1.66 3.81 3 0 16.62 -999 ? O ACT B1169 >ASP^B 12 26.72 0.27 9.49 27.36 -0.65 11.21 27.04 -0.19 10.35 2 0 14.32 -999 ? O3' AMP B1168 >VAL.B 13 30.66 -1.94 8.74 32.66 -1.55 7.92 31.66 -1.75 8.33 3 0 12.23 -999 ? O3' AMP B1168 >PRO.B 14 28.49 -5.77 8.58 29.89 -4.69 9.96 29.19 -5.23 9.27 3 0 13.80 -999 ? O3' AMP B1168 >ILE.B 15 33.77 -5.51 12.99 34.95 -4.70 12.88 34.36 -5.10 12.94 3 0 7.64 -999 ? O3' AMP B1168 >PRO.B 16 31.89 -10.80 11.93 32.29 -9.45 13.66 32.09 -10.12 12.80 3 0 10.02 -999 ? C10 EPE B1170 >GLN.B 17 34.70 -10.90 19.82 35.39 -8.89 20.24 35.05 -9.89 20.03 2 0 5.02 -999 ? O2S EPE B1170 >GLY.B 18 37.57 -11.86 16.53 37.28 -11.24 16.08 37.43 -11.55 16.30 1 0 -3.49 -999 ? O3S EPE B1170s >THR.B 19 37.81 -10.03 13.19 35.87 -10.29 12.18 36.84 -10.16 12.68 2 0 7.31 -999 ? C9 EPE B1170 >ASN^B 20 40.96 -6.60 12.20 41.45 -6.34 14.22 41.21 -6.47 13.21 2 0 -3.30 -999 ? O2' AMP B1168s >VAL^B 21 38.71 -5.08 8.75 37.01 -3.85 8.16 37.86 -4.46 8.45 3 0 8.45 -999 ? O2' AMP B1168 >ILE^B 22 42.39 -3.80 6.05 43.79 -3.98 6.15 43.09 -3.89 6.10 3 0 9.38 -999 ? O2' AMP B1168 >ILE^B 23 38.14 -0.23 4.11 36.66 -0.17 4.11 37.40 -0.20 4.11 3 0 10.23 -999 ? O ACT B1169 >GLY^B 24 41.35 0.80 0.94 40.71 0.44 0.61 41.03 0.62 0.78 1 0 7.48 -999 ? O ACT B1169 >GLN^B 25 41.21 3.64 -4.34 40.31 5.44 -4.59 40.76 4.54 -4.47 2 0 7.58 -999 ? CH3 ACT B1169 >ALA.B 26 43.58 0.20 -5.41 43.79 -1.27 -5.19 43.69 -0.53 -5.30 2 0 7.99 -999 ? O2PBAMP C1168 >HIS.B 27 45.39 0.84 -10.13 47.47 0.64 -10.39 46.43 0.74 -10.26 3 0 -4.65 -999 ? O2' AMP C1168s >PHE.B 28 45.74 -4.09 -12.96 46.81 -5.96 -14.73 46.27 -5.03 -13.84 3 0 -3.64 -999 ? C4 AMP C1168s >ILE.B 29 41.87 -7.48 -12.70 41.36 -8.00 -12.49 41.62 -7.74 -12.59 3 0 4.99 -999 ? O2PBAMP C1168 >LYS~B 30 45.67 -8.06 -10.12 51.04 -7.65 -9.78 48.35 -7.85 -9.95 2 0 7.76 -999 ? C2 AMP C1168 >THR~B 31 44.81 -6.32 -6.83 43.83 -4.46 -6.24 44.32 -5.39 -6.53 2 0 7.05 -999 ? O2PBAMP C1168 >VAL~B 32 42.84 -9.38 -5.69 41.31 -10.72 -6.53 42.07 -10.05 -6.11 3 0 9.40 -999 ? O2PBAMP C1168 >GLU~B 33 45.13 -13.00 -8.43 45.92 -14.42 -9.79 45.52 -13.71 -9.11 2 0 13.00 -999 ? O2PBAMP C1168 >ASP~B 34 48.87 -8.29 -5.40 49.89 -8.53 -7.21 49.38 -8.41 -6.30 2 0 10.11 -999 ? C2 AMP C1168 >LEU~B 35 45.04 -8.20 -1.51 44.94 -5.99 -1.26 44.99 -7.09 -1.38 3 0 12.41 -999 ? O2PBAMP C1168 >TYR~B 36 45.29 -15.09 -2.04 45.57 -17.79 -1.36 45.43 -16.44 -1.70 3 0 17.76 -999 ? O2PBAMP C1168 >GLU~B 37 49.87 -14.02 -3.79 51.18 -13.92 -5.40 50.53 -13.97 -4.59 2 0 15.17 -999 ? C2 AMP C1168 >ALA~B 38 50.20 -10.45 0.96 49.72 -9.00 0.79 49.96 -9.72 0.88 2 0 16.54 -999 ? C2 EPE B1170 >LEU~B 39 46.35 -12.00 3.49 44.99 -10.33 3.81 45.67 -11.16 3.65 3 0 12.53 -999 ? C2 EPE B1170 >VAL~B 40 48.74 -15.64 3.24 48.65 -17.19 1.70 48.69 -16.42 2.47 3 0 14.96 -999 ? O8 EPE B1170 >THR~B 41 52.49 -15.06 3.29 53.06 -14.41 1.33 52.77 -14.74 2.31 2 0 17.27 -999 ? C3 EPE B1170 >SER.B 42 52.37 -12.84 6.38 51.87 -10.66 5.43 52.12 -11.75 5.90 2 0 13.14 -999 ? C3 EPE B1170 >VAL.B 43 51.03 -15.14 9.13 49.97 -14.05 10.72 50.50 -14.59 9.92 3 0 8.74 -999 ? C7 EPE B1170 >PRO.B 44 53.01 -19.01 9.82 50.97 -18.26 9.22 51.99 -18.64 9.52 3 0 -10.50 -999 ? O8 EPE B1170s >GLY.B 45 47.08 -19.80 9.80 47.24 -19.08 9.46 47.16 -19.44 9.63 1 0 8.11 -999 ? O8 EPE B1170 >VAL.B 46 45.62 -16.37 9.05 46.02 -14.82 7.46 45.82 -15.60 8.25 3 0 8.79 -999 ? O8 EPE B1170 >LYS^B 47 42.02 -16.69 7.91 42.38 -22.08 7.76 42.20 -19.38 7.83 2 0 10.93 -999 ? O8 EPE B1170 >PHE^B 48 42.80 -14.11 3.92 44.19 -15.56 2.02 43.49 -14.84 2.97 3 0 13.45 -999 ? C2 EPE B1170 >GLY^B 49 38.42 -12.81 2.82 38.98 -12.25 3.18 38.70 -12.53 3.00 1 0 14.14 -999 ? C9 EPE B1170 >ILE^B 50 40.88 -10.15 -0.14 41.25 -10.05 -1.64 41.07 -10.10 -0.89 3 0 13.24 -999 ? O2PBAMP C1168 >ALA^B 51 36.96 -8.39 -2.14 35.50 -8.30 -1.75 36.23 -8.35 -1.95 2 0 12.44 -999 ? O2PBAMP C1168 >PHE^B 52 39.53 -5.09 -6.38 40.54 -3.27 -8.23 40.04 -4.18 -7.30 3 0 4.87 -999 ? O2PBAMP C1168 >CYH^B 53 35.38 -3.53 -6.82 33.63 -2.66 -4.82 34.50 -3.10 -5.82 2 0 9.69 -999 ? O2PBAMP C1168 >GLU.B 54 36.62 -4.84 -12.69 36.23 -6.54 -13.81 36.42 -5.69 -13.25 2 0 4.79 -999 ? O1PBAMP C1168 >ALA.B 55 35.53 -0.41 -11.73 36.37 0.71 -11.18 35.95 0.15 -11.45 2 0 -3.68 -999 ? O3PBAMP C1168s >SER.B 56 35.27 -0.95 -15.52 37.63 -1.08 -15.90 36.45 -1.01 -15.71 2 0 -2.83 -999 ? O3PBAMP C1168s >GLY.B 57 34.45 -3.72 -17.95 33.99 -3.41 -17.33 34.22 -3.56 -17.64 1 0 5.57 -999 ? O2PAAMP C1168 >LYS.B 58 32.35 -6.35 -16.20 32.80 -11.54 -19.03 32.57 -8.94 -17.62 2 0 11.15 -999 ? O2PAAMP C1168 >ARG.B 59 30.75 -1.18 -14.69 28.10 0.23 -13.97 29.43 -0.48 -14.33 2 0 10.68 -999 ? O3PBAMP C1168 >LEU^B 60 32.72 -8.81 -11.37 31.40 -9.89 -12.71 32.06 -9.35 -12.04 3 0 10.04 -999 ? O1PBAMP C1168 >VAL^B 61 33.20 -7.66 -7.12 32.28 -7.25 -5.22 32.74 -7.46 -6.17 3 0 10.39 -999 ? O2PBAMP C1168 >ARG^B 62 36.44 -9.67 -10.40 36.40 -10.40 -13.40 36.42 -10.04 -11.90 2 0 7.90 -999 ? O1PBAMP C1168 >HIS^B 63 34.97 -13.25 -4.27 33.57 -14.50 -5.21 34.27 -13.88 -4.74 3 0 14.31 -999 ? O2PBAMP C1168 >GLU^B 64 41.38 -14.24 -4.72 41.16 -16.05 -5.79 41.27 -15.15 -5.25 2 0 14.48 -999 ? O2PBAMP C1168 >ALA^B 65 39.49 -16.21 0.58 38.04 -16.00 1.02 38.76 -16.11 0.80 2 0 16.62 -999 ? C9 EPE B1170 >ASN.B 66 41.85 -19.43 3.16 42.48 -18.40 4.90 42.17 -18.92 4.03 2 0 12.37 -999 ? O8 EPE B1170 >ASP~B 67 37.77 -17.98 6.16 36.38 -18.07 7.73 37.07 -18.02 6.95 2 0 12.27 -999 ? C6 EPE B1170 >GLU~B 68 33.57 -20.72 2.42 34.24 -19.88 0.60 33.91 -20.30 1.51 2 0 19.60 -999 ? C9 EPE B1170 >GLU~B 69 32.09 -15.57 8.86 33.21 -15.22 10.66 32.65 -15.39 9.76 2 0 11.08 -999 ? C9 EPE B1170 >LEU~B 70 36.59 -13.89 6.26 37.19 -13.87 8.42 36.89 -13.88 7.34 3 0 10.69 -999 ? C9 EPE B1170 >ARG~B 71 33.99 -16.19 -1.04 36.50 -17.76 -2.05 35.24 -16.97 -1.55 2 0 18.16 -999 ? O2PBAMP C1168 >ASN~B 72 29.96 -14.06 2.81 29.81 -15.78 1.59 29.88 -14.92 2.20 2 0 19.62 -999 ? C9 EPE B1170 >LEU~B 73 32.45 -10.34 6.12 31.66 -10.71 8.11 32.06 -10.52 7.11 3 0 13.47 -999 ? C9 EPE B1170 >ALA~B 74 34.21 -8.83 2.35 35.54 -9.43 1.95 34.88 -9.13 2.15 2 0 15.88 -999 ? C9 EPE B1170 >ILE~B 75 31.31 -10.56 -1.24 31.10 -11.52 -2.24 31.20 -11.04 -1.74 3 0 15.78 -999 ? O2PBAMP C1168 >ASP~B 76 28.24 -8.35 2.44 26.35 -7.44 2.81 27.29 -7.89 2.62 2 0 20.47 -999 ? O3' AMP B1168 >LEU~B 77 31.96 -4.58 3.19 32.26 -2.88 4.50 32.11 -3.73 3.85 3 0 15.48 -999 ? O3' AMP B1168 >CYH~B 78 31.95 -4.14 -1.29 34.57 -4.93 -1.86 33.26 -4.53 -1.57 2 0 11.74 -999 ? O2PBAMP C1168 >LYS~B 79 28.37 -4.42 -2.54 24.90 -9.18 -2.68 26.64 -6.80 -2.61 2 0 18.87 -999 ? O2PBAMP C1168 >LYS~B 80 27.25 -1.85 0.04 24.27 -4.93 2.75 25.76 -3.39 1.40 2 0 21.56 -999 ? O3' AMP B1168 >ILE~B 81 31.60 0.41 -0.10 32.80 0.79 0.62 32.20 0.60 0.26 3 0 13.53 -999 ? O ACT B1169 >ALA~B 82 29.69 0.08 -4.14 28.15 0.22 -4.30 28.92 0.15 -4.22 2 0 13.88 -999 ? O3PBAMP C1168 >ALA.B 83 32.57 2.39 -5.13 33.05 3.32 -4.02 32.81 2.86 -4.57 2 0 11.75 -999 ? O3PBAMP C1168 >GLY.B 84 34.99 1.62 -7.97 35.18 1.93 -7.22 35.08 1.77 -7.60 1 0 7.06 -999 ? O3PBAMP C1168 >HIS.B 85 39.76 0.90 -9.11 40.42 0.54 -11.06 40.09 0.72 -10.09 3 0 -4.03 -999 ? O3PBAMP C1168s >VAL^B 86 37.72 0.04 -3.30 36.52 1.02 -1.85 37.12 0.53 -2.57 3 0 10.54 -999 ? O2PBAMP C1168 >PHE^B 87 41.51 -3.03 -1.11 43.64 -1.86 0.29 42.57 -2.45 -0.41 3 0 10.69 -999 ? O ACT B1169 >VAL^B 88 37.88 -4.79 1.67 35.88 -4.54 2.44 36.88 -4.66 2.06 3 0 14.14 -999 ? O ACT B1169 >ILE^B 89 41.30 -7.13 3.85 42.68 -7.43 3.58 41.99 -7.28 3.72 3 0 12.36 -999 ? O2' AMP B1168 >TYR^B 90 35.91 -8.72 7.06 33.78 -6.93 7.32 34.84 -7.83 7.19 3 0 12.02 -999 ? C9 EPE B1170 >ILE^B 91 42.41 -10.61 8.89 43.48 -9.65 8.67 42.94 -10.13 8.78 3 0 7.53 -999 ? C2 EPE B1170 >ARG^B 92 37.51 -15.58 12.20 35.24 -14.33 13.81 36.38 -14.96 13.00 2 0 7.28 -999 ? O3S EPE B1170 >ASN.B 93 44.02 -16.54 13.01 42.37 -17.71 13.63 43.19 -17.13 13.32 2 0 -4.24 -999 ? O8 EPE B1170s >ALA.B 94 46.05 -12.10 12.59 46.45 -12.15 11.12 46.25 -12.12 11.86 2 0 -5.52 -999 ? C2 EPE B1170s >TRP~B 95 47.49 -9.47 16.57 44.12 -8.54 18.35 45.80 -9.01 17.46 3 0 3.26 -999 ? N1 AMP B1168s >PRO~B 96 44.13 -4.90 11.67 46.07 -6.01 11.56 45.10 -5.46 11.62 3 0 5.06 -999 ? O2' AMP B1168 >ILE~B 97 50.39 -4.36 13.67 50.36 -4.09 15.10 50.37 -4.22 14.39 3 0 4.66 -999 ? C2 AMP B1168 >ASN~B 98 50.27 -9.51 11.47 50.15 -9.91 13.55 50.21 -9.71 12.51 2 0 6.26 -999 ? C2 AMP B1168 >VAL~B 99 49.95 -7.49 7.48 48.01 -8.54 7.51 48.98 -8.01 7.50 3 0 10.44 -999 ? C2 AMP B1168 >LEU~B 100 49.31 -2.63 7.93 47.31 -1.89 8.27 48.31 -2.26 8.10 3 0 9.46 -999 ? O2' AMP B1168 >ASN~B 101 54.45 -3.00 6.41 54.70 -1.34 7.80 54.58 -2.17 7.11 2 0 13.03 -999 ? C2 AMP B1168 >ALA~B 102 52.83 -5.83 3.10 52.49 -7.30 3.42 52.66 -6.57 3.26 2 0 15.12 -999 ? C2 AMP B1168 >ILE~B 103 48.24 -4.23 2.84 46.85 -4.54 3.20 47.54 -4.39 3.02 3 0 12.95 -999 ? O ACT B1169 >LYS~B 104 51.00 -0.83 1.73 52.18 1.31 7.53 51.59 0.24 4.63 2 0 12.13 -999 ? O ACT B1169 >ASN~B 105 54.95 -2.75 -0.01 55.93 -1.40 1.31 55.44 -2.08 0.65 2 0 15.59 -999 ? O ACT B1169 >VAL.B 106 51.32 -3.94 -2.99 49.62 -5.30 -2.90 50.47 -4.62 -2.95 3 0 12.76 -999 ? C2 AMP C1168 >PRO.B 107 53.58 -3.46 -6.72 51.85 -2.44 -5.73 52.71 -2.95 -6.23 3 0 9.97 -999 ? C2 AMP C1168 >GLU.B 108 47.42 -3.70 -8.50 48.81 -5.26 -8.32 48.12 -4.48 -8.41 2 0 7.58 -999 ? C2 AMP C1168 >VAL.B 109 47.27 -0.29 -3.56 47.08 -1.17 -1.57 47.18 -0.73 -2.56 3 0 10.56 -999 ? O ACT B1169 >VAL.B 110 47.05 3.48 -3.52 46.03 4.03 -5.31 46.54 3.75 -4.41 3 0 7.74 -999 ? CH3 ACT B1169 >ARG^B 111 42.85 6.49 -1.67 40.93 8.84 -1.07 41.89 7.66 -1.37 2 0 -3.81 -999 ? CH3 ACT B1169s >ILE^B 112 45.11 1.78 3.92 45.71 0.65 4.40 45.41 1.22 4.16 3 0 7.19 -999 ? O ACT B1169 >PHE^B 113 39.63 4.68 2.71 39.44 5.51 0.06 39.53 5.10 1.38 3 0 4.86 -999 ? O ACT B1169 >ALA^B 114 40.94 2.13 7.83 39.42 2.13 8.22 40.18 2.13 8.02 2 0 9.18 -999 ? O ACT B1169 >ALA^B 115 42.34 -0.79 9.76 43.86 -1.04 9.63 43.10 -0.92 9.69 2 0 6.46 -999 ? O2' AMP B1168 >THR^B 116 40.33 -1.58 12.87 38.74 -0.14 13.19 39.54 -0.86 13.03 2 0 4.69 -999 ? O3' AMP B1168 >ALA.B 117 38.02 -3.74 14.93 38.56 -4.88 15.79 38.29 -4.31 15.36 2 0 -3.16 -999 ? O3' AMP B1168s >ASN.B 118 36.68 0.69 16.50 38.33 0.79 17.76 37.50 0.74 17.13 2 0 -3.25 -999 ? O2PBAMP B1168s >PRO.B 119 32.19 0.67 17.64 33.20 0.15 15.74 32.69 0.41 16.69 3 0 8.23 -999 ? O3' AMP B1168 >LEU^B 120 34.24 0.83 11.24 35.79 1.37 9.78 35.01 1.10 10.51 3 0 9.09 -999 ? O3' AMP B1168 >LYS^B 121 31.25 3.77 9.27 26.67 2.78 11.95 28.96 3.28 10.61 2 0 15.50 -999 ? O3' AMP B1168 >VAL^B 122 32.32 4.51 5.72 33.27 3.11 4.38 32.80 3.81 5.05 3 0 11.71 -999 ? O ACT B1169 >ILE^B 123 31.68 9.20 4.73 31.52 10.40 5.48 31.60 9.80 5.11 3 0 12.31 -999 ? O ACT B1169 >VAL^B 124 30.47 7.43 0.52 30.23 5.43 -0.41 30.35 6.43 0.05 3 0 13.35 -999 ? O ACT B1169 >ALA^B 125 29.75 10.18 -2.00 30.70 11.29 -2.36 30.22 10.74 -2.18 2 0 13.98 -999 ? O ACT B1169 >GLU^B 126 25.52 8.22 -6.07 24.03 6.74 -6.06 24.78 7.48 -6.06 2 0 18.17 -999 ? O3PBAMP C1168 >VAL^B 127 27.91 12.06 -7.57 30.03 11.93 -7.99 28.97 11.99 -7.78 3 0 17.33 -999 ? O3PBAMP C1168 >GLU^B 128 27.06 10.19 -12.22 27.52 10.98 -14.15 27.29 10.58 -13.18 2 0 16.59 -999 ? O3PBAMP C1168 >PRO.B 129 22.23 8.23 -11.75 24.14 7.84 -10.63 23.19 8.03 -11.19 3 0 18.18 -999 ? O3PBAMP C1168 >GLU.B 130 25.16 2.92 -12.09 25.15 2.12 -14.06 25.15 2.52 -13.07 2 0 13.95 -999 ? O3PBAMP C1168 >ARG^B 131 30.19 8.03 -12.95 33.13 8.58 -13.32 31.66 8.30 -13.14 2 0 11.31 -999 ? O3PBAMP C1168 >ARG^B 132 27.67 4.19 -5.20 26.47 4.22 -2.35 27.07 4.20 -3.77 2 0 17.26 -999 ? O3PBAMP C1168 >GLY^B 133 33.73 7.30 -4.08 33.03 7.30 -3.60 33.38 7.30 -3.84 1 0 11.61 -999 ? O ACT B1169 >VAL^B 134 34.88 6.97 -0.48 35.56 5.25 0.70 35.22 6.11 0.11 3 0 8.67 -999 ? O ACT B1169 >VAL^B 135 35.14 10.30 1.30 33.85 12.02 1.31 34.50 11.16 1.31 3 0 9.57 -999 ? O ACT B1169 >GLY^B 136 36.28 9.07 4.69 35.62 8.60 4.46 35.95 8.83 4.57 1 0 7.64 -999 ? O ACT B1169 >VAL^B 137 35.60 6.80 7.62 37.31 5.41 7.37 36.46 6.11 7.50 3 0 8.88 -999 ? O ACT B1169 >VAL^B 138 34.52 7.11 11.24 32.80 8.34 11.72 33.66 7.72 11.48 3 0 12.36 -999 ? O2PBAMP B1168 >ASP^B 139 38.20 4.66 12.80 39.19 2.92 13.49 38.69 3.79 13.15 2 0 6.48 -999 ? O2PBAMP B1168 >GLY.B 140 35.50 4.34 16.78 35.32 4.96 16.23 35.41 4.65 16.51 1 0 6.53 -999 ? O2PBAMP B1168 >HIS.B 141 32.69 5.91 20.06 31.05 4.66 19.67 31.87 5.29 19.87 3 0 9.56 -999 ? O2PBAMP B1168 >SER.B 142 35.80 10.69 19.97 33.83 11.72 20.78 34.81 11.21 20.37 2 0 12.17 -999 ? O2PBAMP B1168 >PRO.B 143 39.41 12.60 21.52 37.82 11.18 22.27 38.62 11.89 21.90 3 0 10.38 -999 ? O1PBAMP B1168 >LEU.B 144 36.43 10.08 27.24 34.64 8.86 26.98 35.54 9.47 27.11 3 0 11.91 -999 ? O2PBAMP B1168 >GLY^B 145 39.86 12.95 27.94 40.12 12.50 27.30 39.99 12.72 27.62 1 0 13.43 -999 ? O1PBAMP B1168 >VAL^B 146 43.62 13.36 27.97 44.56 15.20 27.39 44.09 14.28 27.68 3 0 13.97 -999 ? O1PBAMP B1168 >GLU.B 147 47.79 8.85 28.88 49.07 7.96 27.49 48.43 8.40 28.18 2 0 11.00 -999 ? O1PBAMP B1168 >THR~B 148 47.39 11.26 32.76 45.83 10.72 34.17 46.61 10.99 33.46 2 0 16.29 -999 ? O3PBAMP B1168 >GLU~B 149 52.30 11.98 34.58 53.69 12.73 35.99 52.99 12.35 35.29 2 0 21.73 -999 ? O1PBAMP B1168 >LYS~B 150 48.88 7.21 35.75 45.22 5.39 40.59 47.05 6.30 38.17 2 0 19.59 -999 ? O3PAAMP B1168 >ASP~B 151 46.22 7.19 31.71 44.41 7.71 32.65 45.31 7.45 32.18 2 0 13.14 -999 ? O3PBAMP B1168 >ARG~B 152 53.44 8.46 29.74 56.46 7.93 29.90 54.95 8.19 29.82 2 0 17.48 -999 ? O1PBAMP B1168 >GLU~B 153 53.21 5.07 34.98 55.01 4.47 34.03 54.11 4.77 34.50 2 0 18.06 -999 ? O3PBAMP B1168 >GLU~B 154 46.68 2.88 32.51 44.55 2.73 32.90 45.61 2.80 32.71 2 0 11.51 -999 ? O3PAAMP B1168 >ARG~B 155 50.28 4.17 25.86 52.39 6.39 26.24 51.33 5.28 26.05 2 0 11.83 -999 ? O1PBAMP B1168 >LYS~B 156 53.04 1.06 29.11 57.00 4.49 31.79 55.02 2.77 30.45 2 0 18.13 -999 ? O3PBAMP B1168 >LYS~B 157 52.31 -1.92 31.32 51.25 -4.79 35.86 51.78 -3.36 33.59 2 0 15.78 -999 ? N6 AMP B1168 >PHE~B 158 47.90 -3.15 27.08 46.59 -4.36 24.91 47.24 -3.75 25.99 3 0 6.21 -999 ? N6 AMP B1168 >LEU~B 159 52.83 -1.90 25.31 51.69 -0.79 23.77 52.26 -1.35 24.54 3 0 8.81 -999 ? N6 AMP B1168 >ARG~B 160 56.86 -1.50 29.11 56.66 0.52 26.81 56.76 -0.49 27.96 2 0 13.85 -999 ? N6 AMP B1168 >GLU~B 161 54.07 -6.23 32.47 53.80 -5.89 34.51 53.94 -6.06 33.49 2 0 15.33 -999 ? N6 AMP B1168 >VAL~B 162 50.07 -8.18 28.45 48.07 -7.62 29.01 49.07 -7.90 28.73 3 0 8.15 -999 ? N6 AMP B1168 >VAL.B 163 50.71 -8.13 24.73 49.53 -6.49 23.85 50.12 -7.31 24.29 3 0 -4.69 -999 ? N6 AMP B1168s >TYR.B 165 52.94 -5.95 20.76 50.96 -7.43 19.46 51.95 -6.69 20.11 3 0 -4.47 -999 ? N1 AMP B1168s >LYS.B 166 57.48 -3.61 24.10 57.85 0.18 20.11 57.67 -1.71 22.10 2 0 12.28 -999 ? C2 AMP B1168 >LEU.B 167 61.59 -4.76 26.28 62.10 -6.51 25.13 61.85 -5.63 25.70 3 0 15.80 -999 ? N1 AMP B1168 >ILE.C 6 32.08 23.13 3.59 32.12 21.73 3.77 32.10 22.43 3.68 3 0 17.72 -999 ? OXT ACT B1169 >PHE^C 8 31.28 19.11 -1.00 31.50 18.57 1.73 31.39 18.84 0.36 3 0 16.09 -999 ? OXT ACT B1169 >GLU^C 9 33.76 22.20 -8.44 35.12 23.73 -9.04 34.44 22.97 -8.74 2 0 19.68 -999 ? CH3 ACT B1169 >LEU^C 10 32.09 17.04 -9.49 30.93 15.63 -8.37 31.51 16.33 -8.93 3 0 17.47 -999 ? CH3 ACT B1169 >ILE^C 11 37.65 18.48 -10.85 37.90 19.16 -10.39 37.78 18.82 -10.62 3 0 16.12 -999 ? CH3 ACT B1169 >ASP^C 12 35.29 15.85 -15.60 35.35 14.15 -16.76 35.32 15.00 -16.18 2 0 14.32 -999 ? O3' AMP C1168 >VAL^C 13 39.56 14.22 -15.25 40.85 13.50 -13.68 40.20 13.86 -14.47 3 0 12.29 -999 ? O3' AMP C1168 >PRO.C 14 40.93 16.18 -18.94 40.32 14.09 -18.25 40.63 15.14 -18.60 3 0 13.69 -999 ? O3' AMP C1168 >ILE.C 15 42.12 9.45 -18.75 42.44 8.71 -17.54 42.28 9.08 -18.15 3 0 7.57 -999 ? O3' AMP C1168 >PRO.C 16 44.71 12.25 -22.98 43.44 10.47 -22.58 44.08 11.36 -22.78 3 0 10.11 -999 ? C10 EPE C1169 >GLY.C 18 47.05 5.16 -23.74 46.66 5.63 -23.20 46.85 5.39 -23.47 1 0 -3.36 -999 ? O3S EPE C1169s >THR.C 19 47.51 7.24 -20.59 46.92 9.22 -21.19 47.21 8.23 -20.89 2 0 7.22 -999 ? C10 EPE C1169 >ASN^C 20 47.67 5.63 -16.10 46.97 3.73 -16.76 47.32 4.68 -16.43 2 0 -3.50 -999 ? O2' AMP C1168s >VAL^C 21 46.71 9.48 -14.24 45.10 10.84 -13.68 45.90 10.16 -13.96 3 0 8.48 -999 ? O2' AMP C1168 >ILE^C 22 49.42 8.86 -10.45 50.39 7.86 -10.07 49.91 8.36 -10.26 3 0 9.27 -999 ? O2' AMP C1168 >ILE^C 23 45.28 12.65 -8.53 44.31 13.54 -9.11 44.79 13.09 -8.82 3 0 10.16 -999 ? CH3 ACT B1169 >GLY^C 24 47.94 12.81 -4.77 47.98 13.48 -5.17 47.96 13.15 -4.97 1 0 7.36 -999 ? CH3 ACT B1169 >GLN^C 25 48.23 16.77 -0.36 46.87 16.80 1.24 47.55 16.78 0.44 2 0 7.77 -999 ? OXT ACT B1169 >ALA.C 26 52.64 16.20 -1.15 53.56 16.10 -2.36 53.10 16.15 -1.75 2 0 8.13 -999 ? O2PBAMP A1168 >HIS.C 27 55.45 18.52 2.50 56.98 17.39 3.37 56.22 17.95 2.94 3 0 -4.63 -999 ? O2' AMP A1168s >PHE.C 28 60.06 21.06 0.31 62.64 22.06 0.20 61.35 21.56 0.26 3 0 -3.71 -999 ? C4 AMP A1168s >ILE.C 29 59.63 23.78 -4.07 60.05 24.69 -4.62 59.84 24.24 -4.34 3 0 5.36 -999 ? O2PBAMP A1168 >LYS~C 30 61.30 19.45 -4.20 64.30 15.79 -1.66 62.80 17.62 -2.93 2 0 7.71 -999 ? C2 AMP A1168 >THR~C 31 58.25 17.28 -4.80 56.17 17.30 -4.14 57.21 17.29 -4.47 2 0 7.24 -999 ? O2PBAMP A1168 >VAL~C 32 58.44 17.98 -8.52 58.53 19.66 -9.86 58.48 18.82 -9.19 3 0 9.73 -999 ? O2PBAMP A1168 >GLU~C 33 63.55 19.09 -9.05 65.58 19.73 -8.99 64.56 19.41 -9.02 2 0 13.23 -999 ? N1 AMP A1168 >ASP~C 34 61.48 13.85 -5.31 63.06 14.53 -4.15 62.27 14.19 -4.73 2 0 10.23 -999 ? C2 AMP A1168 >LEU~C 35 57.28 13.46 -8.81 55.63 13.09 -7.40 56.46 13.28 -8.11 3 0 12.60 -999 ? O2PBAMP A1168 >TYR~C 36 62.17 14.48 -13.62 63.73 14.14 -15.88 62.95 14.31 -14.75 3 0 18.05 -999 ? O2PBAMP A1168 >GLU~C 37 65.11 12.68 -10.03 66.62 13.14 -8.60 65.87 12.91 -9.32 2 0 15.29 -999 ? C2 AMP A1168 >ALA~C 38 60.95 8.51 -9.54 59.74 8.68 -8.58 60.34 8.59 -9.06 2 0 16.39 -999 ? C2 EPE C1169 >LEU~C 39 58.49 9.17 -13.64 56.42 9.50 -13.12 57.46 9.34 -13.38 3 0 12.42 -999 ? C2 EPE C1169 >VAL~C 40 62.42 8.45 -15.25 64.00 9.93 -15.68 63.21 9.19 -15.47 3 0 14.75 -999 ? O8 EPE C1169 >THR~C 41 64.44 5.93 -13.21 65.20 6.98 -11.47 64.82 6.46 -12.34 2 0 17.23 -999 ? C7 EPE C1169 >SER.C 42 61.60 3.40 -13.10 60.28 4.02 -11.19 60.94 3.71 -12.14 2 0 13.05 -999 ? C3 EPE C1169 >VAL.C 43 60.91 2.63 -16.76 58.87 1.95 -17.11 59.89 2.29 -16.93 3 0 8.40 -999 ? C7 EPE C1169 >PRO.C 44 64.33 1.38 -19.15 62.83 3.01 -19.18 63.58 2.19 -19.16 3 0 -10.29 -999 ? O8 EPE C1169s >GLY.C 45 61.17 5.33 -22.26 60.96 5.32 -21.49 61.07 5.32 -21.88 1 0 8.00 -999 ? O8 EPE C1169 >VAL.C 46 58.35 6.32 -19.91 58.21 6.97 -17.81 58.28 6.65 -18.86 3 0 8.65 -999 ? O8 EPE C1169 >LYS^C 47 56.63 9.51 -21.12 60.12 10.93 -24.86 58.38 10.22 -22.99 2 0 11.29 -999 ? O8 EPE C1169 >PHE^C 48 57.18 11.70 -16.99 59.81 12.49 -16.62 58.49 12.10 -16.80 3 0 13.53 -999 ? C2 EPE C1169 >GLY^C 49 53.95 15.15 -17.26 53.84 14.45 -16.74 53.90 14.80 -17.00 1 0 14.19 -999 ? C9 EPE C1169 >ILE^C 50 55.26 15.75 -12.73 56.08 15.00 -12.06 55.67 15.38 -12.39 3 0 13.80 -999 ? O2PBAMP A1168 >ALA^C 51 52.45 19.18 -12.00 51.33 19.83 -12.80 51.89 19.50 -12.40 2 0 12.53 -999 ? O2PBAMP A1168 >PHE^C 52 53.83 20.19 -6.24 54.00 20.71 -3.52 53.91 20.45 -4.88 3 0 4.99 -999 ? O2PBAMP A1168 >CYH^C 53 50.44 23.00 -6.56 48.00 22.58 -7.73 49.22 22.79 -7.15 2 0 9.54 -999 ? O2PBAMP A1168 >GLU.C 54 54.43 27.00 -4.10 55.72 28.39 -4.96 55.07 27.69 -4.53 2 0 5.08 -999 ? O1PBAMP A1168 >ALA.C 55 50.46 26.32 -1.78 49.91 25.21 -0.93 50.18 25.76 -1.36 2 0 -3.77 -999 ? O3PBAMP A1168s >SER.C 56 52.33 29.36 -0.38 54.19 28.27 0.65 53.26 28.82 0.13 2 0 -2.79 -999 ? O3PAAMP A1168s >GLY.C 57 54.69 32.07 -1.65 53.90 31.87 -1.90 54.29 31.97 -1.77 1 0 5.87 -999 ? O2PAAMP A1168 >LYS.C 58 54.14 32.54 -5.35 59.51 34.62 -8.07 56.82 33.58 -6.71 2 0 11.41 -999 ? O2PAAMP A1168 >ARG.C 59 49.24 31.61 -2.89 46.34 32.52 -3.26 47.79 32.06 -3.08 2 0 10.59 -999 ? O3PBAMP A1168 >LEU^C 60 53.92 29.13 -9.47 54.09 31.21 -10.18 54.01 30.17 -9.83 3 0 10.30 -999 ? O2PBAMP A1168 >VAL^C 61 51.95 25.29 -10.44 50.24 24.32 -11.43 51.10 24.80 -10.93 3 0 10.18 -999 ? O2PBAMP A1168 >ARG^C 62 56.46 25.91 -9.12 58.10 28.31 -8.18 57.28 27.11 -8.65 2 0 8.29 -999 ? O1PBAMP A1168 >HIS^C 63 55.22 22.74 -15.34 55.54 24.54 -16.38 55.38 23.64 -15.86 3 0 14.21 -999 ? O2PBAMP A1168 >GLU^C 64 60.06 18.89 -13.15 61.69 19.95 -13.98 60.88 19.42 -13.57 2 0 14.51 -999 ? O2PBAMP A1168 >ALA^C 65 57.81 16.66 -18.23 56.67 17.35 -18.92 57.24 17.00 -18.57 2 0 16.88 -999 ? C9 EPE C1169 >ASN.C 66 60.30 13.61 -20.96 59.31 11.77 -20.77 59.80 12.69 -20.86 2 0 12.24 -999 ? O8 EPE C1169 >ASP~C 67 55.22 13.73 -22.92 53.75 13.46 -24.40 54.49 13.59 -23.66 2 0 12.16 -999 ? C6 EPE C1169 >GLU~C 68 56.14 19.76 -24.86 56.76 20.63 -23.01 56.45 20.19 -23.94 2 0 19.75 -999 ? C6 EPE C1169 >GLU~C 69 48.88 15.46 -24.90 48.13 13.64 -25.71 48.51 14.55 -25.30 2 0 11.57 -999 ? O3S EPE C1169 >LEU~C 70 51.97 13.99 -20.46 51.37 12.03 -21.28 51.67 13.01 -20.87 3 0 10.96 -999 ? C9 EPE C1169 >ARG~C 71 54.95 21.47 -19.61 57.97 20.77 -19.28 56.46 21.12 -19.45 2 0 18.14 -999 ? O2PBAMP A1168 >ASN~C 72 49.67 21.04 -21.56 51.37 22.27 -22.07 50.52 21.66 -21.81 2 0 20.10 -999 ? C9 EPE C1169 >LEU~C 73 47.15 16.42 -19.57 45.94 15.62 -21.18 46.55 16.02 -20.37 3 0 14.04 -999 ? C9 EPE C1169 >ALA~C 74 48.85 17.76 -15.70 50.24 17.23 -15.39 49.55 17.50 -15.55 2 0 16.04 -999 ? C9 EPE C1169 >ILE~C 75 49.75 22.50 -16.41 50.67 23.52 -16.77 50.21 23.01 -16.59 3 0 15.78 -999 ? O2PBAMP A1168 >ASP~C 76 44.74 21.32 -17.79 45.32 22.20 -19.63 45.03 21.76 -18.71 2 0 20.37 -999 ? C9 EPE C1169 >LEU~C 77 44.40 17.97 -13.93 42.96 16.56 -13.12 43.68 17.27 -13.53 3 0 15.56 -999 ? O3' AMP C1168 >CYH~C 78 46.09 21.12 -11.18 48.58 20.07 -10.52 47.33 20.60 -10.85 2 0 11.76 -999 ? O2PBAMP A1168 >LYS~C 79 44.44 24.41 -12.10 45.50 29.03 -15.59 44.97 26.72 -13.84 2 0 17.71 -999 ? O2PBAMP A1168 >LYS~C 80 40.98 22.86 -12.19 38.72 19.04 -16.02 39.85 20.95 -14.10 2 0 17.60 -999 ? O3' AMP C1168 >ILE~C 81 42.37 19.87 -8.51 42.65 18.51 -8.02 42.51 19.19 -8.27 3 0 13.42 -999 ? CH3 ACT B1169 >ALA~C 82 43.04 24.22 -7.49 42.06 25.34 -7.89 42.55 24.78 -7.69 2 0 13.85 -999 ? O3PBAMP A1168 >ALA.C 83 43.96 22.67 -4.11 43.30 21.33 -3.78 43.63 22.00 -3.95 2 0 11.65 -999 ? O3PBAMP A1168 >GLY.C 84 47.22 23.44 -2.30 46.80 22.70 -2.40 47.01 23.07 -2.35 1 0 7.01 -999 ? O3PBAMP A1168 >HIS.C 85 51.27 21.37 -0.42 52.77 22.52 0.48 52.02 21.95 0.03 3 0 -3.84 -999 ? O3PBAMP A1168s >VAL^C 86 48.01 18.47 -4.85 45.89 18.07 -5.37 46.95 18.27 -5.11 3 0 10.65 -999 ? O2PBAMP A1168 >PHE^C 87 51.53 14.88 -6.70 51.54 12.29 -5.54 51.54 13.58 -6.12 3 0 10.73 -999 ? CH3 ACT B1169 >VAL^C 88 49.06 15.22 -10.82 47.26 15.96 -11.88 48.16 15.59 -11.35 3 0 14.03 -999 ? CH3 ACT B1169 >ILE^C 89 51.84 11.73 -12.30 53.06 11.14 -11.81 52.45 11.43 -12.05 3 0 12.44 -999 ? O2' AMP C1168 >TYR^C 90 48.03 13.01 -17.32 45.42 13.98 -17.00 46.72 13.49 -17.16 3 0 12.14 -999 ? O2' AMP C1168 >ILE^C 91 52.60 7.68 -16.84 52.74 6.99 -15.57 52.67 7.34 -16.21 3 0 7.62 -999 ? C2 EPE C1169 >ARG^C 92 51.31 9.02 -24.27 48.39 9.28 -25.24 49.85 9.15 -24.75 2 0 7.18 -999 ? O3S EPE C1169 >ASN.C 93 55.74 4.32 -22.70 55.25 5.15 -24.57 55.49 4.73 -23.64 2 0 -4.19 -999 ? O8 EPE C1169s >ALA.C 94 54.31 2.73 -18.33 55.22 3.54 -17.44 54.77 3.14 -17.89 2 0 -5.44 -999 ? C2 EPE C1169s >TRP~C 95 51.74 -1.57 -17.77 48.22 -0.70 -19.25 49.98 -1.14 -18.51 3 0 3.25 -999 ? N1 AMP C1168s >PRO~C 96 48.90 3.72 -13.33 50.90 2.69 -13.22 49.90 3.21 -13.28 3 0 5.22 -999 ? O2' AMP C1168 >ILE~C 97 51.58 -1.87 -11.15 50.82 -2.93 -11.66 51.20 -2.40 -11.40 3 0 4.65 -999 ? C2 AMP C1168 >ASN~C 98 55.83 0.54 -14.02 55.17 -0.86 -15.47 55.50 -0.16 -14.74 2 0 6.17 -999 ? C3 EPE C1169 >VAL~C 99 56.04 3.40 -10.63 55.52 4.77 -12.30 55.78 4.08 -11.47 3 0 10.44 -999 ? C2 AMP C1168 >LEU~C 100 52.31 2.94 -7.48 50.43 3.90 -7.89 51.37 3.42 -7.69 3 0 9.50 -999 ? O2' AMP C1168 >ASN~C 101 56.48 0.77 -4.78 54.96 -0.65 -4.21 55.72 0.06 -4.49 2 0 12.93 -999 ? C2 AMP C1168 >ALA~C 102 58.68 4.65 -5.97 59.40 4.76 -7.32 59.04 4.70 -6.64 2 0 15.21 -999 ? C2 AMP C1168 >ILE~C 103 54.88 7.61 -6.64 54.07 8.23 -7.58 54.48 7.92 -7.11 3 0 12.78 -999 ? CH3 ACT B1169 >LYS~C 104 54.85 6.26 -2.29 51.76 0.78 -3.00 53.31 3.52 -2.64 2 0 11.81 -999 ? CH3 ACT B1169 >ASN~C 105 59.31 5.16 -1.27 58.37 3.35 -0.57 58.84 4.26 -0.92 2 0 15.26 -999 ? CH3 ACT B1169 >VAL.C 106 59.21 9.95 -2.14 59.06 11.20 -3.96 59.14 10.58 -3.05 3 0 12.71 -999 ? C2 AMP A1168 >PRO.C 107 61.87 11.21 1.01 59.75 11.46 0.51 60.81 11.34 0.76 3 0 9.96 -999 ? C2 AMP A1168 >GLU.C 108 58.99 16.57 -0.88 60.75 15.67 -1.60 59.87 16.12 -1.24 2 0 7.69 -999 ? C2 AMP A1168 >VAL.C 109 54.54 12.52 -0.86 54.07 11.29 -2.67 54.31 11.91 -1.76 3 0 10.57 -999 ? CH3 ACT B1169 >VAL.C 110 51.89 12.27 1.88 51.29 14.41 2.24 51.59 13.34 2.06 3 0 8.18 -999 ? OXT ACT B1169 >ARG^C 111 46.69 13.10 1.67 43.70 13.62 2.19 45.19 13.36 1.93 2 0 -4.10 -999 ? OXT ACT B1169s >ILE^C 112 48.54 8.00 -3.92 49.48 7.49 -4.82 49.01 7.74 -4.37 3 0 -6.96 -999 ? CH3 ACT B1169s >PHE^C 113 43.80 12.02 -3.48 44.37 14.10 -1.65 44.08 13.06 -2.57 3 0 4.94 -999 ? CH3 ACT B1169 >ALA^C 114 43.89 7.65 -7.44 42.88 8.43 -8.27 43.39 8.04 -7.85 2 0 8.99 -999 ? CH3 ACT B1169 >ALA^C 115 45.88 5.70 -10.03 47.05 4.85 -9.53 46.46 5.28 -9.78 2 0 6.27 -999 ? O2' AMP C1168 >THR^C 116 43.75 4.82 -13.03 41.70 5.42 -12.77 42.72 5.12 -12.90 2 0 -4.73 -999 ? O3' AMP C1168s >ALA.C 117 42.67 5.16 -16.63 43.30 4.35 -17.75 42.99 4.76 -17.19 2 0 -3.21 -999 ? O3' AMP C1168s >ASN.C 118 38.31 4.15 -14.59 38.72 2.06 -14.46 38.52 3.11 -14.52 2 0 -3.57 -999 ? O3PBAMP C1168s >PRO.C 119 35.15 6.30 -17.36 36.85 7.04 -16.18 36.00 6.67 -16.77 3 0 8.29 -999 ? O3' AMP C1168 >LEU^C 120 38.93 9.65 -12.90 40.23 9.79 -11.13 39.58 9.72 -12.01 3 0 9.22 -999 ? O3' AMP C1168 >LYS^C 121 36.08 12.60 -10.94 32.62 14.08 -14.91 34.35 13.34 -12.93 2 0 15.84 -999 ? O3' AMP C1168 >VAL^C 122 37.84 14.47 -8.14 39.96 15.01 -8.01 38.90 14.74 -8.08 3 0 11.60 -999 ? CH3 ACT B1169 >ILE^C 123 34.85 14.88 -4.33 33.64 14.18 -3.90 34.25 14.53 -4.12 3 0 12.32 -999 ? CH3 ACT B1169 >VAL^C 124 37.00 19.07 -4.00 38.48 20.23 -5.10 37.74 19.65 -4.55 3 0 13.34 -999 ? CH3 ACT B1169 >ALA^C 125 35.89 21.04 -0.93 35.93 20.51 0.48 35.91 20.78 -0.23 2 0 13.96 -999 ? OXT ACT B1169 >GLU^C 126 36.22 27.11 -2.06 35.93 28.25 -3.83 36.08 27.68 -2.95 2 0 18.26 -999 ? O3PBAMP A1168 >VAL^C 127 35.86 26.18 2.52 37.54 25.20 3.57 36.70 25.69 3.04 3 0 17.23 -999 ? O3PBAMP A1168 >GLU^C 128 38.05 31.46 3.09 39.29 31.61 4.80 38.67 31.53 3.94 2 0 16.39 -999 ? O3PBAMP A1168 >PRO.C 129 36.23 33.25 -0.89 37.50 31.39 -0.78 36.87 32.32 -0.84 3 0 18.11 -999 ? O3PBAMP A1168 >GLU.C 130 41.78 32.50 -3.41 43.28 33.99 -3.38 42.53 33.25 -3.39 2 0 13.78 -999 ? O3PBAMP A1168 >ARG^C 131 42.98 29.26 2.02 43.58 28.16 4.84 43.28 28.71 3.43 2 0 11.56 -999 ? O3PBAMP A1168 >ARG^C 132 39.57 25.69 -4.62 37.59 24.33 -6.55 38.58 25.01 -5.59 2 0 17.25 -999 ? O3PBAMP A1168 >GLY^C 133 41.23 20.43 -0.58 40.52 20.50 -1.02 40.87 20.47 -0.80 1 0 11.66 -999 ? CH3 ACT B1169 >VAL^C 134 40.54 17.04 -2.06 41.51 15.94 -3.65 41.03 16.49 -2.86 3 0 8.67 -999 ? CH3 ACT B1169 >VAL^C 135 37.84 15.04 -0.27 36.20 15.85 0.84 37.02 15.45 0.28 3 0 9.60 -999 ? CH3 ACT B1169 >GLY^C 136 37.83 11.99 -2.48 37.92 12.64 -2.99 37.87 12.31 -2.74 1 0 7.70 -999 ? CH3 ACT B1169 >VAL^C 137 37.68 10.59 -5.98 39.79 9.89 -6.19 38.74 10.24 -6.08 3 0 8.76 -999 ? CH3 ACT B1169 >VAL^C 138 35.19 8.61 -7.98 33.10 9.16 -8.20 34.14 8.89 -8.09 3 0 12.27 -999 ? O3PBAMP C1168 >ASP^C 139 38.42 5.39 -9.11 39.80 4.46 -10.37 39.11 4.93 -9.74 2 0 6.54 -999 ? O3PBAMP C1168 >GLY.C 140 35.10 4.37 -12.53 34.85 4.73 -11.86 34.98 4.55 -12.19 1 0 6.72 -999 ? O3PBAMP C1168 >HIS.C 141 30.87 3.46 -14.08 30.82 4.99 -15.53 30.85 4.22 -14.80 3 0 9.68 -999 ? O3PBAMP C1168 >SER.C 142 30.00 0.82 -9.08 27.69 1.40 -9.40 28.85 1.11 -9.24 2 0 11.92 -999 ? O3PBAMP C1168 >PRO.C 143 30.48 -2.86 -6.87 29.86 -2.29 -8.93 30.17 -2.57 -7.90 3 0 10.11 -999 ? O3PBAMP C1168 >LEU.C 144 27.51 -4.84 -12.93 27.05 -3.34 -14.44 27.28 -4.09 -13.69 3 0 11.71 -999 ? O3PBAMP C1168 >GLY^C 145 27.42 -7.98 -9.51 28.20 -7.65 -9.53 27.81 -7.82 -9.52 1 0 13.60 -999 ? O3PBAMP C1168 >VAL^C 146 29.69 -10.60 -7.93 29.55 -11.12 -5.81 29.62 -10.86 -6.87 3 0 14.05 -999 ? O2PBAMP C1168 >GLU.C 147 34.39 -13.12 -9.04 36.48 -13.07 -9.28 35.44 -13.09 -9.16 2 0 11.02 -999 ? O2PBAMP C1168 >THR~C 148 31.49 -16.38 -10.48 30.15 -16.48 -12.16 30.82 -16.43 -11.32 2 0 16.44 -999 ? O1PBAMP C1168 >GLU~C 149 35.02 -21.56 -10.18 36.56 -20.78 -8.91 35.79 -21.17 -9.55 2 0 18.37 -999 ? O2PBAMP C1168 >LYS~C 150 33.93 -18.90 -14.40 32.27 -17.59 -19.81 33.10 -18.24 -17.11 2 0 16.53 -999 ? O2PAAMP C1168 >ASP~C 151 33.90 -14.17 -13.35 32.01 -13.72 -14.20 32.96 -13.94 -13.78 2 0 12.94 -999 ? O1PBAMP C1168 >ARG~C 152 38.44 -17.59 -8.33 40.66 -19.51 -7.31 39.55 -18.55 -7.82 2 0 17.16 -999 ? O2PBAMP C1168 >GLU~C 153 38.34 -20.95 -13.49 40.22 -21.22 -12.49 39.28 -21.09 -12.99 2 0 18.05 -999 ? O1PBAMP C1168 >GLU~C 154 36.81 -16.58 -18.19 34.92 -16.04 -19.07 35.86 -16.31 -18.63 2 0 13.93 -999 ? O2PAAMP C1168 >ARG~C 155 39.92 -12.02 -11.24 40.18 -13.70 -8.65 40.05 -12.86 -9.95 2 0 11.20 -999 ? O2PBAMP C1168 >LYS~C 156 43.32 -15.91 -13.74 42.64 -20.72 -10.87 42.98 -18.31 -12.31 2 0 17.92 -999 ? O2PBAMP C1168 >LYS~C 157 43.94 -16.80 -17.38 41.58 -20.26 -22.16 42.76 -18.53 -19.77 2 0 17.42 -999 ? N6 AMP C1168 >PHE~C 158 43.56 -10.64 -18.18 44.40 -8.00 -18.61 43.98 -9.32 -18.39 3 0 6.37 -999 ? N6 AMP C1168 >LEU~C 159 46.71 -12.46 -14.27 46.09 -10.65 -13.19 46.40 -11.56 -13.73 3 0 8.62 -999 ? N6 AMP C1168 >ARG~C 160 47.64 -18.04 -14.04 47.03 -16.46 -11.48 47.33 -17.25 -12.76 2 0 13.82 -999 ? N6 AMP C1168 >GLU~C 161 47.08 -18.10 -20.49 45.79 -19.41 -21.48 46.44 -18.76 -20.98 2 0 15.31 -999 ? N6 AMP C1168 >VAL~C 162 47.69 -12.30 -21.71 45.75 -11.56 -22.37 46.72 -11.93 -22.04 3 0 8.29 -999 ? N6 AMP C1168 >VAL.C 163 49.66 -9.87 -19.50 48.15 -8.69 -18.39 48.91 -9.28 -18.95 3 0 -4.74 -999 ? N6 AMP C1168s >LYS.C 164 51.84 -12.66 -17.98 51.76 -13.94 -23.10 51.80 -13.30 -20.54 2 0 10.99 -999 ? N6 AMP C1168 >TYR.C 165 51.32 -8.62 -14.88 51.47 -6.16 -16.19 51.40 -7.39 -15.54 3 0 -4.51 -999 ? N1 AMP C1168s >LYS.C 166 51.37 -14.30 -12.78 50.71 -12.14 -7.86 51.04 -13.22 -10.32 2 0 12.19 -999 ? C2 AMP C1168 >LEU.C 167 53.77 -18.49 -12.86 55.73 -17.69 -13.53 54.75 -18.09 -13.20 3 0 15.86 -999 ? N6 AMP C1168