REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 06-MAR-03 1OQ1 COMPND PROTEIN YESU; COMPND 3 CHAIN: A, B, C, D; COMPND 4 SYNONYM: HYPOTHETICAL PROTEIN APC1120; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; SOURCE 3 ORGANISM_TAXID: 1423; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562 AUTHOR Y.KIM,L.LEZONDRA,A.JOACHIMIAK,MIDWEST CENTER FOR STRUCTURAL GENOMICS AUTHOR 2 (MCSG) HET MSE A 1 8 HET MSE A 24 8 HET MSE A 76 8 HET MSE A 143 8 HET MSE A 160 8 HET MSE A 182 8 HET MSE A 202 8 HET MSE A 205 8 HET MSE B 1 8 HET MSE B 24 8 HET MSE B 76 8 HET MSE B 143 8 HET MSE B 160 8 HET MSE B 182 8 HET MSE B 202 8 HET MSE B 205 8 HET MSE C 1 8 HET MSE C 24 8 HET MSE C 76 8 HET MSE C 143 8 HET MSE C 160 8 HET MSE C 182 8 HET MSE C 202 8 HET MSE C 205 8 HET MSE D 1 8 HET MSE D 24 8 HET MSE D 76 8 HET MSE D 143 8 HET MSE D 160 8 HET MSE D 182 8 HET MSE D 202 8 HET MSE D 205 8 HET ACY A1001 4 HET ACY B1002 4 HET ACY C1003 4 HET ACY D1004 4 HET GOL A1005 6 HET GOL D1006 6 SITE 1 AC1 6 MSE A 76 TYR A 101 ARG A 200 MSE A 202 SITE 1 AC2 5 MSE B 76 TYR B 101 ARG B 200 MSE B 202 SITE 1 AC3 5 MSE C 76 TYR C 101 ARG C 200 MSE C 202 SITE 1 AC4 6 MSE D 76 TYR D 101 ARG D 200 MSE D 202 SITE 1 AC5 5 HIS A 41 GLN A 43 ASP A 44 HOH A1042 SITE 1 AC6 5 HIS D 41 GLN D 43 ASP D 44 HOH D1055 >SER.A -2 -10.15 9.21 84.39 -10.19 6.82 84.88 -10.17 8.01 84.63 2 0 22.67 -999 ? OXT ACY C1003 >ASN.A -1 -11.22 6.95 80.74 -10.56 5.20 81.75 -10.89 6.07 81.24 2 0 24.40 -999 ? OXT ACY C1003 >ALA.A 0 -10.45 11.58 79.25 -9.36 12.65 79.33 -9.90 12.12 79.29 2 0 20.31 -999 ? OXT ACY C1003 >MET?A 1 -12.23 11.54 75.90 -15.27 10.83 73.75 -13.75 11.18 74.82 2 0 21.53 -999 ? OXT ACY C1003 >TYR^A 2 -7.65 11.80 73.81 -5.99 13.53 75.22 -6.82 12.67 74.52 3 0 24.03 -999 ? CH3 ACY C1003 >LYS^A 3 -10.75 10.80 69.16 -15.60 8.75 70.07 -13.18 9.77 69.61 2 0 25.29 -999 ? OXT ACY C1003 >GLU^A 4 -7.78 7.33 66.77 -7.63 5.42 65.89 -7.70 6.37 66.33 2 0 27.17 -999 ? O ACY A1001 >GLY^A 5 -7.74 12.57 63.90 -7.36 11.84 63.78 -7.55 12.21 63.84 1 0 30.27 -999 ? CH3 ACY C1003 >ALA^A 6 -5.76 12.66 60.66 -5.07 13.89 60.08 -5.42 13.28 60.37 2 0 32.78 -999 ? O ACY A1001 >CYH^A 7 -3.69 9.59 59.87 -2.98 7.03 58.96 -3.33 8.31 59.41 2 0 28.82 -999 ? O ACY A1001 >LEU^A 8 0.63 10.98 61.35 0.14 12.88 62.24 0.39 11.93 61.79 3 0 27.70 -999 ? O ACY A1001 >TYR^A 9 3.69 5.87 59.99 5.56 3.82 59.56 4.62 4.85 59.77 3 0 23.57 -999 ? O ACY A1001 >ARG^A 10 -3.20 2.22 57.47 -5.08 2.05 59.89 -4.14 2.14 58.68 2 0 27.78 -999 ? O ACY A1001 >ASN^A 11 3.72 0.37 58.95 5.22 -0.84 58.04 4.47 -0.23 58.50 2 0 23.11 -999 ? O ACY A1001 >PRO.A 12 0.13 -1.93 55.38 0.93 -2.31 57.42 0.53 -2.12 56.40 3 0 25.45 -999 ? O3 GOL A1005 >LEU.A 13 3.67 -4.99 59.98 4.74 -3.69 61.34 4.20 -4.34 60.66 3 0 19.82 -999 ? O3 GOL A1005 >ARG.A 14 -0.79 -6.79 54.69 -0.69 -8.75 52.33 -0.74 -7.77 53.51 2 0 25.29 -999 ? O3 GOL A1005 >SER~A 15 6.17 -7.89 53.94 5.96 -6.35 52.08 6.07 -7.12 53.01 2 0 23.39 -999 ? O3 GOL A1005 >LYS~A 16 9.91 -7.22 54.15 12.79 -12.53 52.21 11.35 -9.87 53.18 2 0 18.88 -999 ? C1 GOL A1005 >SER~A 17 9.53 -3.97 52.20 7.47 -4.20 50.93 8.50 -4.09 51.56 2 0 24.99 -999 ? O3 GOL A1005 >ASP~A 18 6.16 -3.31 55.66 4.55 -3.47 54.31 5.35 -3.39 54.98 2 0 23.96 -999 ? O3 GOL A1005 >VAL~A 19 10.31 -2.53 57.46 10.03 -4.38 58.56 10.17 -3.45 58.01 3 0 19.82 -999 ? O3 GOL A1005 >LYS~A 20 12.89 -1.56 54.83 15.36 1.82 51.52 14.12 0.13 53.17 2 0 27.67 -999 ? O3 GOL A1005 >ASP.A 21 14.26 2.77 56.30 14.92 3.09 54.32 14.59 2.93 55.31 2 0 26.18 -999 ? O ACY A1001 >TRP.A 22 10.73 0.29 59.53 8.31 -0.65 62.49 9.52 -0.18 61.01 3 0 19.24 -999 ? O ACY A1001 >ARG^A 23 18.87 2.94 62.62 20.84 5.13 61.80 19.85 4.04 62.21 2 0 21.33 -999 ? OXT ACY A1001 >MET?A 24 17.21 -3.44 64.54 15.95 -6.26 65.98 16.58 -4.85 65.26 2 0 13.06 -999 ? O3 GOL A1005 >GLU^A 25 19.21 -0.56 67.62 19.01 1.25 68.71 19.11 0.34 68.16 2 0 13.22 -999 ? OXT ACY A1001 >GLY^A 26 20.14 -6.51 69.12 19.99 -6.50 68.27 20.06 -6.51 68.70 1 0 10.99 -999 ? OXT ACY A1001 >GLY.A 27 19.64 -10.10 68.02 19.04 -9.71 68.24 19.34 -9.91 68.13 1 0 9.82 -999 ? C3 GOL A1005 >GLY^A 28 16.08 -9.95 66.76 16.75 -10.15 66.28 16.42 -10.05 66.52 1 0 9.40 -999 ? O3 GOL A1005 >GLN^A 29 15.15 -14.69 63.13 15.56 -16.68 63.78 15.36 -15.68 63.46 2 0 6.36 -999 ? C1 GOL A1005 >ILE^A 30 12.76 -9.76 60.61 12.62 -8.38 60.36 12.69 -9.07 60.49 3 0 13.67 -999 ? O3 GOL A1005 >SER^A 31 9.97 -13.24 59.46 8.82 -15.38 59.51 9.39 -14.31 59.48 2 0 12.45 -999 ? O3 GOL A1005 >PHE~A 32 7.43 -10.22 56.81 8.34 -7.74 57.76 7.88 -8.98 57.28 3 0 17.30 -999 ? O3 GOL A1005 >ASP~A 33 5.25 -17.02 58.59 4.23 -18.82 58.16 4.74 -17.92 58.38 2 0 15.72 -999 ? O3 GOL A1005 >ASP~A 34 0.61 -15.82 58.24 0.38 -17.90 58.49 0.50 -16.86 58.36 2 0 18.20 -999 ? O3 GOL A1005 >HIS~A 35 1.14 -12.22 53.27 1.68 -12.93 51.37 1.41 -12.58 52.32 3 0 22.85 -999 ? O3 GOL A1005 >SER~A 36 2.53 -10.58 59.15 1.82 -12.56 60.37 2.18 -11.57 59.76 2 0 16.95 -999 ? O3 GOL A1005 >LEU^A 37 5.89 -8.03 61.58 7.83 -7.29 62.21 6.86 -7.66 61.89 3 0 15.54 -999 ? O3 GOL A1005 >HIS^A 38 5.79 -14.36 62.31 4.00 -15.37 61.91 4.89 -14.87 62.11 3 0 12.92 -999 ? O3 GOL A1005 >LEU^A 39 9.48 -9.88 66.47 9.90 -7.97 65.56 9.69 -8.93 66.02 3 0 11.40 -999 ? O3 GOL A1005 >SER^A 40 11.79 -13.85 67.47 12.38 -15.26 65.58 12.09 -14.56 66.53 2 0 5.99 -999 ? O3 GOL A1005 >HIS^A 41 14.45 -13.00 70.85 13.25 -11.44 71.59 13.85 -12.22 71.22 3 0 -6.33 -999 ? O3 GOL A1005s >VAL.A 42 18.61 -15.67 67.54 19.82 -14.06 66.67 19.22 -14.86 67.10 3 0 6.01 -999 ? C1 GOL A1005 >GLN.A 43 22.03 -16.71 70.55 23.99 -16.46 71.33 23.01 -16.59 70.94 2 0 -7.36 -999 ? O2 GOL A1005s >ASP.A 44 18.10 -18.30 75.47 17.05 -20.05 74.93 17.58 -19.17 75.20 2 0 -3.46 -999 ? O2 GOL A1005s >GLU.A 45 19.97 -14.94 77.96 18.03 -14.98 78.84 19.00 -14.96 78.40 2 0 8.81 -999 ? O2 GOL A1005 >ALA.A 46 19.28 -11.88 72.52 19.39 -12.58 71.16 19.34 -12.23 71.84 2 0 7.09 -999 ? C3 GOL A1005 >HIS.A 47 17.17 -9.41 76.12 17.11 -10.97 77.52 17.14 -10.19 76.82 3 0 4.91 -999 ? OXT ACY A1001 >PHE^A 48 14.98 -7.31 69.37 12.40 -8.21 68.70 13.69 -7.76 69.04 3 0 10.43 -999 ? O ACY A1001 >VAL^A 49 14.69 -2.95 70.20 14.66 -1.25 71.55 14.67 -2.10 70.88 3 0 8.87 -999 ? O ACY A1001 >PHE^A 50 12.48 -3.95 64.60 12.34 -4.29 61.83 12.41 -4.12 63.21 3 0 16.00 -999 ? O ACY A1001 >TRP^A 51 15.64 1.42 67.71 13.68 3.44 70.46 14.66 2.43 69.08 3 0 12.64 -999 ? O ACY A1001 >CYH.A 52 10.53 2.66 63.16 8.31 4.08 62.18 9.42 3.37 62.67 2 0 20.03 -999 ? O ACY A1001 >PRO.A 53 12.07 4.50 59.40 12.22 4.79 61.60 12.15 4.65 60.50 3 0 21.11 -999 ? O ACY A1001 >GLU.A 54 8.50 7.23 59.65 9.31 8.41 58.11 8.90 7.82 58.88 2 0 25.39 -999 ? O ACY A1001 >THR.A 55 9.97 10.92 64.07 11.37 12.46 64.65 10.67 11.69 64.36 2 0 22.92 -999 ? O ACY A1001 >PHE.A 56 5.62 8.92 64.92 5.71 6.76 63.15 5.67 7.84 64.04 3 0 21.45 -999 ? O ACY A1001 >PRO.A 57 3.25 14.32 65.33 5.12 13.90 66.45 4.18 14.11 65.89 3 0 25.21 -999 ? O ACY A1001 >ASP.A 58 3.81 15.97 71.30 3.32 15.50 73.29 3.56 15.73 72.30 2 0 23.81 -999 ? O ACY A1001 >GLY.A 59 -0.31 14.49 70.56 0.19 13.97 70.18 -0.06 14.23 70.37 1 0 25.56 -999 ? O ACY A1001 >ILE^A 60 0.44 10.63 68.19 1.85 10.61 67.98 1.15 10.62 68.09 3 0 22.94 -999 ? O ACY A1001 >ILE^A 61 -4.28 7.90 68.98 -5.65 7.82 69.54 -4.96 7.86 69.26 3 0 24.73 -999 ? O ACY A1001 >VAL^A 62 -0.70 4.77 68.44 1.47 4.75 68.69 0.39 4.76 68.57 3 0 19.62 -999 ? O ACY A1001 >THR^A 63 -2.37 1.50 67.48 -4.16 2.38 66.65 -3.27 1.94 67.06 2 0 22.99 -999 ? O ACY A1001 >TRP^A 64 1.18 -3.64 68.49 1.21 -0.73 71.14 1.20 -2.19 69.81 3 0 15.80 -999 ? O ACY A1001 >ASP^A 65 -2.97 -6.29 65.19 -4.96 -5.69 64.75 -3.97 -5.99 64.97 2 0 23.49 -999 ? O ACY A1001 >PHE^A 66 0.79 -8.05 71.01 2.50 -9.51 72.68 1.64 -8.78 71.84 3 0 14.47 -999 ? O ACY A1001 >SER^A 67 -0.36 -11.72 69.03 -1.64 -11.85 66.96 -1.00 -11.78 68.00 2 0 17.51 -999 ? O3 GOL A1005 >PRO^A 68 -0.25 -13.39 73.11 1.14 -13.14 71.39 0.45 -13.27 72.25 3 0 14.86 -999 ? O3 GOL A1005 >ILE^A 69 3.56 -16.73 68.80 2.47 -17.12 67.95 3.02 -16.93 68.38 3 0 11.48 -999 ? O3 GOL A1005 >GLU^A 70 6.97 -20.27 72.24 8.21 -21.27 70.85 7.59 -20.77 71.55 2 0 6.67 -999 ? O3 GOL A1005 >GLN.A 71 5.09 -18.36 77.79 3.61 -17.81 79.23 4.35 -18.09 78.51 2 0 13.90 -999 ? O3 GOL A1005 >PRO.A 72 9.72 -18.76 79.49 8.70 -17.59 77.90 9.21 -18.18 78.70 3 0 9.79 -999 ? O3 GOL A1005 >GLY^A 73 9.38 -13.43 77.05 8.84 -13.40 77.70 9.11 -13.41 77.38 1 0 9.52 -999 ? O ACY A1001 >LEU^A 74 9.18 -9.19 78.64 9.36 -7.23 79.55 9.27 -8.21 79.09 3 0 5.31 -999 ? O ACY A1001 >CYH^A 75 7.26 -7.01 75.13 6.08 -8.83 73.39 6.67 -7.92 74.26 2 0 10.16 -999 ? O ACY A1001 >MET?A 76 7.73 -3.26 75.43 10.95 -1.53 77.72 9.34 -2.39 76.57 2 0 -4.72 -999 ? O ACY A1001s >LEU^A 77 5.47 0.18 72.97 4.78 1.03 71.11 5.13 0.61 72.04 3 0 12.47 -999 ? O ACY A1001 >PHE^A 78 11.64 2.03 73.90 13.33 0.81 75.78 12.49 1.42 74.84 3 0 7.93 -999 ? O ACY A1001 >PHE^A 79 5.67 6.06 73.69 4.33 5.85 76.15 5.00 5.95 74.92 3 0 14.67 -999 ? O ACY A1001 >ALA^A 80 8.79 9.90 72.34 8.05 10.47 73.57 8.42 10.18 72.96 2 0 17.49 -999 ? O ACY A1001 >ALA^A 81 12.38 8.67 72.05 12.69 7.21 71.71 12.54 7.94 71.88 2 0 14.45 -999 ? O ACY A1001 >ALA^A 82 15.18 11.12 71.25 14.52 12.47 70.99 14.85 11.80 71.12 2 0 19.43 -999 ? O ACY A1001 >GLY^A 83 18.65 12.14 72.40 17.89 12.48 72.59 18.27 12.31 72.49 1 0 19.23 -999 ? O ACY A1001 >ILE.A 84 19.90 13.44 76.94 20.17 13.02 78.32 20.04 13.23 77.63 3 0 19.54 -999 ? O ACY A1001 >ARG.A 85 23.57 17.68 74.39 26.45 18.13 75.34 25.01 17.90 74.86 2 0 26.79 -999 ? OXT ACY A1001 >GLY.A 86 16.98 16.61 71.45 17.69 16.25 71.34 17.34 16.43 71.40 1 0 23.33 -999 ? O ACY A1001 >GLU.A 87 21.49 15.14 69.76 21.66 14.77 71.84 21.58 14.95 70.80 2 0 22.70 -999 ? O ACY A1001 >ASP.A 88 17.76 12.49 64.83 16.69 10.99 63.81 17.23 11.74 64.32 2 0 22.47 -999 ? O ACY A1001 >LEU.A 89 16.41 8.05 68.04 16.08 6.81 69.77 16.25 7.43 68.91 3 0 16.43 -999 ? O ACY A1001 >PHE.A 90 18.01 6.35 64.13 15.86 4.74 64.90 16.93 5.55 64.51 3 0 18.42 -999 ? O ACY A1001 >ASP.A 91 22.08 12.10 65.79 23.52 13.57 65.29 22.80 12.84 65.54 2 0 25.31 -999 ? O ACY A1001 >PRO.A 92 26.13 11.05 63.09 25.18 9.80 64.67 25.66 10.43 63.88 3 0 24.63 -999 ? OXT ACY A1001 >SER.A 93 26.73 11.56 67.88 25.01 13.23 68.36 25.87 12.40 68.12 2 0 24.03 -999 ? OXT ACY A1001 >LEU.A 94 23.27 8.98 70.05 21.71 10.41 70.46 22.49 9.69 70.26 3 0 19.38 -999 ? OXT ACY A1001 >ARG.A 95 27.86 6.27 75.29 26.31 8.05 77.26 27.09 7.16 76.28 2 0 17.79 -999 ? OXT ACY A1001 >LYS.A 96 25.81 2.87 69.86 30.11 -0.14 67.00 27.96 1.36 68.43 2 0 19.78 -999 ? OXT ACY A1001 >ARG.A 97 20.20 3.35 71.83 19.75 5.12 69.37 19.97 4.24 70.60 2 0 15.45 -999 ? O ACY A1001 >THR.A 98 22.70 -3.08 70.95 24.69 -3.42 71.71 23.69 -3.25 71.33 2 0 11.98 -999 ? OXT ACY A1001 >GLY.A 99 19.41 -3.96 72.62 20.06 -3.76 73.07 19.74 -3.86 72.85 1 0 7.83 -999 ? OXT ACY A1001 >THR.A 100 20.96 -4.06 76.11 22.96 -4.69 76.60 21.96 -4.37 76.36 2 0 7.82 -999 ? OXT ACY A1001 >TYR~A 101 16.28 -2.49 79.86 13.79 -1.36 80.48 15.04 -1.92 80.17 3 0 -3.68 -999 ? O ACY A1001s >PRO~A 102 21.48 -1.91 81.50 20.41 -0.63 80.03 20.95 -1.27 80.76 3 0 7.30 -999 ? OXT ACY A1001 >GLU~A 103 23.06 -0.12 75.88 23.35 -1.29 74.15 23.21 -0.70 75.01 2 0 10.34 -999 ? OXT ACY A1001 >TYR~A 104 17.33 1.07 75.08 18.33 -0.16 72.77 17.83 0.46 73.93 3 0 8.68 -999 ? OXT ACY A1001 >HIS~A 105 17.20 1.58 81.96 18.43 0.18 82.92 17.81 0.88 82.44 3 0 7.57 -999 ? CH3 ACY A1001 >SER~A 106 20.52 4.86 81.59 20.10 3.65 83.67 20.31 4.25 82.63 2 0 11.27 -999 ? CH3 ACY A1001 >GLY.A 107 22.20 6.02 78.39 21.69 6.58 78.73 21.94 6.30 78.56 1 0 13.78 -999 ? OXT ACY A1001 >ASP.A 108 23.37 9.64 75.55 23.58 8.52 73.77 23.48 9.08 74.66 2 0 17.47 -999 ? OXT ACY A1001 >ILE^A 109 18.07 8.06 74.29 18.16 6.76 73.72 18.12 7.41 74.00 3 0 14.30 -999 ? O ACY A1001 >ASN^A 110 14.68 11.44 76.99 15.92 12.58 78.28 15.30 12.01 77.63 2 0 17.90 -999 ? O ACY A1001 >ALA^A 111 11.96 8.00 76.17 12.49 6.85 75.31 12.23 7.43 75.74 2 0 12.65 -999 ? O ACY A1001 >LEU^A 112 7.41 7.29 77.43 6.62 8.96 78.55 7.01 8.13 77.99 3 0 14.87 -999 ? O ACY A1001 >HIS^A 113 10.82 2.57 78.75 12.24 3.00 80.23 11.53 2.78 79.49 3 0 8.21 -999 ? O ACY A1001 >LEU^A 114 4.18 1.21 77.78 2.17 0.71 78.38 3.18 0.96 78.08 3 0 12.14 -999 ? O ACY A1001 >SER^A 115 5.97 -3.03 78.97 6.63 -3.13 81.30 6.30 -3.08 80.13 2 0 7.58 -999 ? O ACY A1001 >TYR^A 116 2.58 -4.97 75.97 3.28 -4.89 73.27 2.93 -4.93 74.62 3 0 11.60 -999 ? O ACY A1001 >PHE^A 117 3.00 -11.30 76.77 2.92 -14.11 76.64 2.96 -12.70 76.70 3 0 13.28 -999 ? O ACY A1001 >ARG^A 118 5.42 -5.81 82.87 7.16 -6.38 85.34 6.29 -6.09 84.11 2 0 8.43 -999 ? CH3 ACY A1001 >ARG^A 119 3.10 -12.89 81.46 0.28 -12.36 80.37 1.69 -12.62 80.91 2 0 15.20 -999 ? O ACY A1001 >LYS.A 120 10.07 -13.40 81.14 14.93 -14.91 79.00 12.50 -14.15 80.07 2 0 8.77 -999 ? C3 GOL A1005 >TYR~A 121 12.72 -12.70 84.90 15.00 -11.82 83.52 13.86 -12.26 84.21 3 0 7.12 -999 ? CH3 ACY A1001 >ALA~A 122 8.70 -16.16 87.44 9.30 -17.17 88.41 9.00 -16.67 87.93 2 0 14.40 -999 ? CH3 ACY A1001 >GLU~A 123 9.85 -12.60 91.31 11.14 -11.14 92.14 10.50 -11.87 91.73 2 0 12.59 -999 ? CH3 ACY A1001 >GLU~A 124 8.57 -10.18 85.51 9.65 -9.75 83.75 9.11 -9.96 84.63 2 0 6.73 -999 ? CH3 ACY A1001 >ARG~A 125 5.84 -16.96 83.11 8.76 -17.68 83.76 7.30 -17.32 83.43 2 0 13.42 -999 ? CH3 ACY A1001 >ALA~A 126 3.15 -14.54 89.18 4.08 -14.73 90.38 3.61 -14.64 89.78 2 0 16.48 -999 ? CH3 ACY A1001 >PHE.A 127 0.84 -9.34 90.73 -1.13 -7.57 91.61 -0.15 -8.46 91.17 3 0 17.89 -999 ? CH3 ACY A1001 >ARG.A 128 -0.18 -13.28 84.02 -0.26 -16.26 83.43 -0.22 -14.77 83.72 2 0 18.21 -999 ? CH3 ACY A1001 >THR^A 129 0.84 -6.20 84.94 1.77 -5.76 86.83 1.31 -5.98 85.88 2 0 13.90 -999 ? CH3 ACY A1001 >CYH^A 130 1.82 -3.64 82.31 -0.07 -4.40 80.37 0.88 -4.02 81.34 2 0 13.75 -999 ? O ACY A1001 >ASN^A 131 5.57 -1.54 84.20 5.18 -3.07 85.64 5.37 -2.31 84.92 2 0 10.67 -999 ? CH3 ACY A1001 >LEU^A 132 3.92 3.55 82.04 3.96 5.26 80.69 3.94 4.41 81.37 3 0 13.78 -999 ? O ACY A1001 >ARG^A 133 10.72 1.21 84.38 10.61 0.32 87.33 10.66 0.76 85.85 2 0 9.49 -999 ? CH3 ACY A1001 >LYS^A 134 10.19 7.29 81.89 9.39 13.58 82.27 9.79 10.43 82.08 2 0 19.46 -999 ? O ACY A1001 >SER^A 135 13.90 7.55 81.07 14.26 5.16 81.25 14.08 6.36 81.16 2 0 10.55 -999 ? O ACY A1001 >ARG.A 136 20.44 9.51 81.46 22.39 8.17 83.42 21.42 8.84 82.44 2 0 16.22 -999 ? CH3 ACY A1001 >GLY.A 137 16.14 7.37 84.82 15.94 6.79 84.34 16.04 7.08 84.58 1 0 13.77 -999 ? CH3 ACY A1001 >PHE.A 138 14.61 1.71 85.35 13.67 -0.92 85.56 14.14 0.39 85.46 3 0 7.52 -999 ? CH3 ACY A1001 >HIS^A 139 12.46 8.27 86.82 14.23 9.30 87.27 13.35 8.78 87.05 3 0 15.76 -999 ? CH3 ACY A1001 >LEU^A 140 8.10 2.92 88.49 6.74 1.24 88.43 7.42 2.08 88.46 3 0 12.84 -999 ? CH3 ACY A1001 >ALA^A 141 5.36 6.19 86.35 5.37 6.89 84.99 5.36 6.54 85.67 2 0 15.72 -999 ? O ACY A1001 >ALA^A 142 2.31 3.91 86.37 1.29 4.64 85.49 1.80 4.28 85.93 2 0 16.97 -999 ? O ACY A1001 >MET?A 143 1.10 0.34 86.15 2.69 -2.04 89.38 1.90 -0.85 87.76 2 0 14.83 -999 ? CH3 ACY A1001 >GLY^A 144 -2.04 -1.71 85.69 -1.35 -2.19 85.52 -1.69 -1.95 85.61 1 0 17.31 -999 ? O ACY A1001 >ALA^A 145 -3.13 -5.34 85.53 -4.38 -5.94 86.18 -3.75 -5.64 85.85 2 0 19.33 -999 ? O ACY A1001 >ASP.A 146 -1.06 -7.62 81.90 -0.72 -8.06 79.85 -0.89 -7.84 80.88 2 0 14.64 -999 ? O ACY A1001 >PRO.A 147 -5.89 -7.01 79.40 -5.01 -8.46 80.85 -5.45 -7.74 80.12 3 0 19.26 -999 ? O ACY A1001 >LEU.A 148 -2.08 -10.18 77.44 -1.84 -8.85 75.76 -1.96 -9.52 76.60 3 0 16.36 -999 ? O ACY A1001 >PRO.A 149 -4.65 -14.66 76.56 -3.53 -13.81 78.29 -4.09 -14.23 77.42 3 0 19.96 -999 ? O ACY A1001 >SER~A 150 -0.63 -16.97 78.04 -1.57 -18.74 79.42 -1.10 -17.86 78.73 2 0 18.25 -999 ? O3 GOL A1005 >PRO~A 151 1.95 -17.61 74.60 -0.20 -17.94 75.08 0.87 -17.78 74.84 3 0 14.12 -999 ? O3 GOL A1005 >ASP~A 152 -2.02 -22.38 76.16 -2.13 -21.54 78.11 -2.07 -21.96 77.13 2 0 18.39 -999 ? O3 GOL A1005 >ASP~A 153 -5.94 -19.16 77.19 -5.95 -20.87 78.43 -5.95 -20.01 77.81 2 0 21.89 -999 ? O3 GOL A1005 >ALA~A 154 -5.02 -16.56 73.31 -3.69 -16.16 72.67 -4.35 -16.36 72.99 2 0 18.22 -999 ? O3 GOL A1005 >ASP.A 155 -9.10 -15.09 71.46 -10.55 -14.77 69.94 -9.82 -14.93 70.70 2 0 25.05 -999 ? O3 GOL A1005 >SER.A 156 -5.30 -13.22 68.86 -3.20 -13.84 69.91 -4.25 -13.53 69.38 2 0 18.04 -999 ? O3 GOL A1005 >PRO.A 157 -5.39 -9.77 65.62 -5.23 -11.12 67.38 -5.31 -10.45 66.50 3 0 21.46 -999 ? O3 GOL A1005 >TYR^A 158 -5.06 -9.59 72.45 -5.83 -12.09 73.45 -5.45 -10.84 72.95 3 0 20.82 -999 ? O ACY A1001 >ARG^A 159 -7.30 -3.60 66.82 -9.37 -3.76 64.54 -8.33 -3.68 65.68 2 0 27.26 -999 ? O ACY A1001 >MET?A 160 -3.49 -2.14 71.39 -2.32 -5.11 72.65 -2.90 -3.63 72.02 2 0 17.20 -999 ? O ACY A1001 >LYS^A 161 -4.02 1.62 71.69 -9.25 3.61 69.65 -6.64 2.61 70.67 2 0 26.25 -999 ? O ACY A1001 >LEU^A 162 -0.26 3.90 73.11 1.36 4.41 74.43 0.55 4.16 73.77 3 0 16.91 -999 ? O ACY A1001 >ILE^A 163 -3.74 8.50 74.32 -5.05 9.11 74.27 -4.39 8.81 74.30 3 0 23.29 -999 ? O ACY A1001 >LYS^A 164 0.44 10.44 74.07 4.20 13.35 75.01 2.32 11.90 74.54 2 0 21.16 -999 ? O ACY A1001 >ASP^A 165 -1.96 14.27 74.49 -2.58 16.23 74.05 -2.27 15.25 74.27 2 0 25.34 -999 ? CH3 ACY C1003 >LYS.A 166 2.16 16.20 76.31 0.23 20.34 73.41 1.20 18.27 74.86 2 0 26.45 -999 ? CH3 ACY C1003 >GLY.A 167 2.13 15.02 79.92 1.58 14.81 79.40 1.85 14.91 79.66 1 0 23.22 -999 ? O ACY A1001 >TYR^A 168 -3.30 12.14 79.18 -5.36 10.30 79.61 -4.33 11.22 79.39 3 0 24.29 -999 ? O ACY A1001 >VAL^A 169 -0.44 8.90 78.56 1.53 7.96 78.48 0.55 8.43 78.52 3 0 18.85 -999 ? O ACY A1001 >HIS^A 170 -5.80 6.12 78.35 -7.44 4.84 78.65 -6.62 5.48 78.50 3 0 22.86 -999 ? O ACY A1001 >PHE^A 171 -1.48 0.68 77.34 -0.67 -1.75 76.21 -1.08 -0.54 76.78 3 0 15.57 -999 ? O ACY A1001 >SER^A 172 -5.88 0.23 76.52 -7.11 1.29 74.70 -6.49 0.76 75.61 2 0 22.14 -999 ? O ACY A1001 >ILE^A 173 -5.45 -4.42 76.01 -4.36 -5.34 76.21 -4.91 -4.88 76.11 3 0 18.77 -999 ? O ACY A1001 >ASN.A 174 -9.60 -5.80 73.70 -8.74 -7.30 72.44 -9.17 -6.55 73.07 2 0 23.43 -999 ? O ACY A1001 >GLY.A 175 -10.78 -1.08 74.49 -10.37 -1.53 74.98 -10.57 -1.30 74.73 1 0 25.16 -999 ? O ACY A1001 >LEU^A 176 -10.08 -3.26 78.75 -10.49 -3.92 80.78 -10.29 -3.59 79.76 3 0 23.95 -999 ? O ACY A1001 >PRO^A 177 -10.37 2.09 80.03 -8.84 0.50 79.70 -9.60 1.29 79.87 3 0 24.10 -999 ? O ACY A1001 >ILE^A 178 -4.05 -1.19 80.48 -4.24 -2.60 80.76 -4.15 -1.89 80.62 3 0 18.11 -999 ? O ACY A1001 >LEU^A 179 -1.83 2.02 83.15 0.02 2.24 82.02 -0.91 2.13 82.58 3 0 16.60 -999 ? O ACY A1001 >GLU^A 180 -5.04 7.37 83.78 -6.89 8.36 83.45 -5.97 7.87 83.61 2 0 23.71 -999 ? OXT ACY C1003 >TRP^A 181 1.98 9.22 85.61 5.01 10.28 83.34 3.49 9.75 84.47 3 0 18.78 -999 ? O ACY A1001 >MET?A 182 -0.18 12.66 83.81 -1.30 15.43 82.16 -0.74 14.04 82.99 2 0 23.93 -999 ? O ACY C1003 >ASP^A 183 4.41 13.65 82.75 6.43 14.04 83.28 5.42 13.84 83.02 2 0 20.91 -999 ? O ACY A1001 >ASP^A 184 3.46 17.25 87.39 5.11 16.46 88.45 4.28 16.86 87.92 2 0 25.02 -999 ? O ACY A1001 >GLY^A 185 6.97 17.89 84.33 6.88 17.82 85.10 6.92 17.86 84.72 1 0 24.54 -999 ? O ACY A1001 >SER^A 186 8.69 18.53 87.65 6.92 19.37 89.09 7.80 18.95 88.37 2 0 27.30 -999 ? O ACY A1001 >THR^A 187 9.02 15.08 89.19 7.40 14.00 90.14 8.22 14.54 89.67 2 0 22.86 -999 ? CH3 ACY A1001 >TYR^A 188 9.97 10.89 87.32 9.18 9.22 89.43 9.58 10.06 88.38 3 0 18.09 -999 ? CH3 ACY A1001 >GLY^A 189 12.23 16.00 84.43 11.44 15.85 84.53 11.83 15.92 84.48 1 0 21.85 -999 ? O ACY A1001 >PRO^A 190 12.56 19.17 81.54 11.02 17.66 82.07 11.79 18.41 81.81 3 0 23.79 -999 ? O ACY A1001 >VAL^A 191 7.64 16.36 79.75 5.47 16.67 79.71 6.55 16.52 79.73 3 0 22.80 -999 ? O ACY A1001 >LEU^A 192 9.12 12.89 76.69 11.00 12.26 77.54 10.06 12.58 77.11 3 0 18.19 -999 ? O ACY A1001 >THR^A 193 7.16 15.37 73.39 7.92 17.40 73.32 7.54 16.39 73.36 2 0 23.98 -999 ? O ACY A1001 >LYS^A 194 8.12 14.07 69.93 11.50 18.52 66.94 9.81 16.30 68.44 2 0 26.72 -999 ? O ACY A1001 >GLY^A 195 10.33 11.14 69.01 9.65 11.01 68.62 9.99 11.07 68.82 1 0 19.46 -999 ? O ACY A1001 >LYS^A 196 10.73 7.65 67.58 13.67 9.72 63.32 12.20 8.68 65.45 2 0 21.71 -999 ? O ACY A1001 >ILE^A 197 7.18 4.49 67.86 5.77 4.51 68.05 6.48 4.50 67.96 3 0 16.40 -999 ? O ACY A1001 >GLY^A 198 10.27 1.20 68.87 9.59 1.23 69.32 9.93 1.21 69.10 1 0 12.53 -999 ? O ACY A1001 >PHE^A 199 7.47 -2.55 67.89 5.17 -1.26 66.96 6.32 -1.91 67.42 3 0 14.17 -999 ? O ACY A1001 >ARG^A 200 13.33 -3.64 75.51 16.06 -5.04 75.73 14.70 -4.34 75.62 2 0 -3.63 -999 ? OXT ACY A1001s >GLN^A 201 9.72 -8.60 71.19 9.08 -10.20 69.93 9.40 -9.40 70.56 2 0 9.75 -999 ? O3 GOL A1005 >MET?A 202 13.17 -9.95 75.72 13.13 -8.76 79.82 13.15 -9.36 77.77 2 0 -3.42 -999 ? C ACY A1001s >ALA^A 203 14.20 -13.33 74.31 15.60 -13.71 73.85 14.90 -13.52 74.08 2 0 5.55 -999 ? C3 GOL A1005 >PRO^A 204 12.51 -17.64 75.40 13.05 -15.69 74.49 12.78 -16.67 74.95 3 0 5.09 -999 ? C3 GOL A1005 >MET?A 205 9.67 -14.10 73.10 6.78 -12.56 74.38 8.23 -13.33 73.74 2 0 10.34 -999 ? O3 GOL A1005 >LYS^A 206 7.86 -14.95 69.86 10.46 -20.19 67.53 9.16 -17.57 68.70 2 0 4.97 -999 ? O3 GOL A1005 >ALA^A 207 5.13 -12.54 68.76 5.11 -11.34 69.70 5.12 -11.94 69.23 2 0 11.59 -999 ? O3 GOL A1005 >VAL^A 208 3.28 -11.31 65.68 2.39 -12.69 64.24 2.84 -12.00 64.96 3 0 14.14 -999 ? O3 GOL A1005 >TYR^A 209 4.40 -6.94 66.50 5.77 -7.45 68.89 5.08 -7.20 67.69 3 0 14.42 -999 ? O ACY A1001 >ARG^A 210 -0.79 -8.05 59.65 -2.11 -9.35 57.22 -1.45 -8.70 58.43 2 0 22.82 -999 ? O3 GOL A1005 >ASP^A 211 -2.81 -2.97 61.20 -3.49 -4.31 59.71 -3.15 -3.64 60.45 2 0 25.02 -999 ? O3 GOL A1005 >PHE^A 212 3.14 0.64 63.82 4.59 2.67 65.09 3.86 1.66 64.46 3 0 18.89 -999 ? O ACY A1001 >ALA^A 213 -0.64 3.18 62.77 -2.07 3.11 62.26 -1.36 3.15 62.52 2 0 24.47 -999 ? O ACY A1001 >VAL^A 214 -0.28 6.68 64.22 1.70 7.31 64.92 0.71 7.00 64.57 3 0 22.94 -999 ? O ACY A1001 >HIS^A 215 -4.95 7.68 63.30 -5.61 6.38 61.79 -5.28 7.03 62.54 3 0 27.94 -999 ? O ACY A1001 >GLN^A 216 -2.88 14.58 63.75 -1.31 15.68 64.69 -2.10 15.13 64.22 2 0 29.42 -999 ? O ACY A1001 >ALA^A 217 -4.83 12.80 69.04 -4.00 12.64 70.31 -4.41 12.72 69.68 2 0 26.54 -999 ? O ACY A1001 >VAL^A 218 -7.99 14.89 69.30 -9.28 15.38 67.62 -8.64 15.14 68.46 3 0 25.29 -999 ? CH3 ACY C1003 >ARG^A 219 -7.36 17.43 76.10 -6.37 20.24 76.78 -6.86 18.84 76.44 2 0 19.46 -999 ? CH3 ACY C1003 >ARG^A 220 -14.28 15.88 70.95 -15.78 14.16 68.89 -15.03 15.02 69.92 2 0 22.63 -999 ? CH3 ACY C1003 >MET?B 1 8.26 34.86 105.23 4.55 36.92 105.20 6.41 35.89 105.21 2 0 31.20 -999 ? CH3 ACY D1004 >TYR^B 2 11.32 32.10 102.92 13.76 33.00 103.93 12.54 32.55 103.42 3 0 27.50 -999 ? O ACY B1002 >LYS^B 3 7.24 31.20 99.14 6.74 34.91 94.01 6.99 33.05 96.58 2 0 29.58 -999 ? O ACY C1003 >GLU^B 4 7.33 26.22 98.45 6.91 24.15 98.34 7.12 25.18 98.39 2 0 27.13 -999 ? O ACY B1002 >GLY^B 5 10.18 28.92 93.92 10.02 28.10 94.15 10.10 28.51 94.04 1 0 31.54 -999 ? O ACY B1002 >ALA^B 6 11.36 26.43 91.31 12.51 26.66 90.34 11.93 26.54 90.82 2 0 32.35 -999 ? O ACY B1002 >CYH^B 7 11.18 22.73 92.17 10.08 20.21 92.64 10.63 21.47 92.41 2 0 28.35 -999 ? O ACY B1002 >LEU^B 8 15.82 22.04 93.17 16.65 24.03 93.23 16.24 23.03 93.20 3 0 27.34 -999 ? O ACY B1002 >TYR^B 9 15.26 16.09 94.44 15.68 13.39 95.04 15.47 14.74 94.74 3 0 23.18 -999 ? O ACY B1002 >ARG^B 10 7.05 16.61 92.90 5.54 19.26 92.68 6.29 17.93 92.79 2 0 28.17 -999 ? O ACY C1003 >ASN^B 11 12.12 11.84 95.68 12.65 9.80 95.42 12.39 10.82 95.55 2 0 21.18 -999 ? CH3 ACY A1001 >PRO^B 12 7.72 9.79 93.19 8.11 10.82 95.13 7.91 10.30 94.16 3 0 21.69 -999 ? CH3 ACY A1001 >LEU^B 13 9.51 8.16 98.64 11.34 9.03 99.41 10.43 8.59 99.02 3 0 20.67 -999 ? O ACY B1002 >ARG^B 14 3.72 7.07 94.57 1.01 5.74 94.02 2.36 6.40 94.29 2 0 21.89 -999 ? CH3 ACY A1001 >SER^B 15 9.14 2.54 94.24 9.55 3.32 91.97 9.34 2.93 93.11 2 0 14.95 -999 ? CH3 ACY A1001 >LYS^B 16 12.62 1.04 94.39 17.31 0.17 96.56 14.97 0.60 95.47 2 0 16.69 -999 ? CH3 ACY A1001 >SER^B 17 13.62 3.12 91.35 11.63 3.81 90.07 12.62 3.47 90.71 2 0 13.39 -999 ? CH3 ACY A1001 >ASP^B 18 11.73 6.58 94.21 10.12 7.10 92.95 10.92 6.84 93.58 2 0 17.99 -999 ? CH3 ACY A1001 >VAL^B 19 15.92 5.50 95.76 14.96 4.48 97.44 15.44 4.99 96.60 3 0 18.81 -999 ? CH3 ACY A1001 >LYS^B 20 18.43 4.52 93.11 20.99 2.76 88.71 19.71 3.64 90.91 2 0 13.10 -999 ? CH3 ACY A1001 >ASP^B 21 21.94 7.06 93.01 22.22 6.36 91.04 22.08 6.71 92.03 2 0 17.44 -999 ? CH3 ACY A1001 >TRP^B 22 18.20 8.07 96.57 16.24 9.76 99.54 17.22 8.91 98.05 3 0 19.12 -999 ? O ACY B1002 >ARG^B 23 25.64 5.94 98.06 28.51 6.91 97.65 27.07 6.43 97.85 2 0 20.81 -999 ? O ACY B1002 >MET?B 24 22.55 3.58 103.25 20.24 2.76 105.59 21.39 3.17 104.42 2 0 13.35 -999 ? O ACY B1002 >GLU^B 25 26.04 5.92 105.02 27.19 7.69 105.18 26.62 6.80 105.10 2 0 13.35 -999 ? OXT ACY B1002 >GLY^B 26 24.04 1.53 108.96 23.82 1.26 108.20 23.93 1.39 108.58 1 0 11.12 -999 ? OXT ACY B1002 >GLY^B 27 21.58 -1.32 109.52 21.32 -0.61 109.45 21.45 -0.96 109.49 1 0 12.60 -999 ? OXT ACY B1002 >GLY^B 28 18.52 0.19 107.86 18.93 -0.46 107.53 18.73 -0.14 107.70 1 0 13.24 -999 ? OXT ACY B1002 >GLN^B 29 16.17 -4.01 107.35 15.22 -5.89 107.74 15.69 -4.95 107.55 2 0 18.69 -999 ? OXT ACY B1002 >ILE^B 30 14.71 0.08 101.80 15.28 1.08 101.05 14.99 0.58 101.43 3 0 18.96 -999 ? O ACY B1002 >SER^B 31 10.47 -1.58 101.93 8.61 -3.00 102.57 9.54 -2.29 102.25 2 0 22.31 -999 ? CH3 ACY A1001 >PHE^B 32 9.75 1.26 97.99 11.75 3.22 98.06 10.75 2.24 98.02 3 0 19.00 -999 ? CH3 ACY A1001 >ASP^B 33 5.22 -3.61 101.14 3.66 -5.02 100.94 4.44 -4.31 101.04 2 0 22.50 -999 ? CH3 ACY A1001 >ASP^B 34 2.19 0.41 101.66 0.23 1.20 101.62 1.21 0.81 101.64 2 0 25.85 -999 ? CH3 ACY A1001 >HIS^B 35 2.15 1.40 96.04 1.53 -0.29 94.97 1.84 0.55 95.50 3 0 20.11 -999 ? CH3 ACY A1001 >SER^B 36 5.86 4.39 100.09 4.68 3.73 102.11 5.27 4.06 101.10 2 0 22.76 -999 ? O ACY B1002 >LEU^B 37 10.33 5.46 101.57 12.46 5.17 101.85 11.39 5.32 101.71 3 0 18.43 -999 ? O ACY B1002 >HIS^B 38 8.12 0.33 106.24 7.85 -0.36 108.21 7.98 -0.02 107.22 3 0 18.95 -999 ? O ACY B1002 >LEU^B 39 13.04 3.60 107.02 14.23 4.47 105.43 13.63 4.03 106.22 3 0 14.15 -999 ? O ACY B1002 >SER^B 40 13.05 -0.17 109.78 12.51 -2.26 108.68 12.78 -1.22 109.23 2 0 16.94 -999 ? O ACY B1002 >HIS^B 41 16.44 0.34 112.66 16.04 2.40 112.65 16.24 1.37 112.65 3 0 10.47 -999 ? OXT ACY B1002 >VAL^B 42 17.81 -5.20 110.89 19.55 -4.91 109.60 18.68 -5.05 110.24 3 0 15.69 -999 ? OXT ACY B1002 >GLN^B 43 21.02 -6.80 113.37 23.15 -6.86 113.37 22.08 -6.83 113.37 2 0 15.79 -999 ? OXT ACY B1002 >ASP^B 44 18.98 -4.93 119.21 17.61 -6.53 119.39 18.29 -5.73 119.30 2 0 15.69 -999 ? OXT ACY B1002 >GLU^B 45 20.82 -1.17 120.52 19.35 0.19 121.20 20.08 -0.49 120.86 2 0 9.38 -999 ? OXT ACY B1002 >ALA^B 46 21.23 -0.80 114.31 20.86 -1.96 113.39 21.04 -1.38 113.85 2 0 11.21 -999 ? OXT ACY B1002 >HIS^B 47 21.18 3.62 116.21 20.83 3.15 118.22 21.01 3.38 117.21 3 0 5.13 -999 ? OXT ACY B1002 >PHE^B 48 19.36 3.76 109.07 16.63 4.27 108.64 18.00 4.02 108.85 3 0 10.36 -999 ? O ACY B1002 >VAL^B 49 21.57 7.46 108.01 22.70 9.25 108.53 22.13 8.36 108.27 3 0 8.75 -999 ? O ACY B1002 >PHE^B 50 18.22 5.82 103.17 17.47 4.59 100.76 17.85 5.20 101.97 3 0 15.87 -999 ? O ACY B1002 >TRP^B 51 24.24 9.23 104.07 24.08 12.86 105.58 24.16 11.04 104.82 3 0 12.43 -999 ? O ACY B1002 >CYH^B 52 19.89 11.28 99.04 18.65 13.20 97.40 19.27 12.24 98.22 2 0 19.77 -999 ? O ACY B1002 >PRO^B 53 21.44 10.36 94.98 22.15 11.33 96.86 21.80 10.84 95.92 3 0 20.89 -999 ? O ACY B1002 >GLU^B 54 20.85 14.60 93.19 19.57 15.51 91.79 20.21 15.06 92.49 2 0 24.34 -999 ? CH3 ACY A1001 >THR^B 55 23.95 18.16 96.56 26.00 18.86 96.62 24.98 18.51 96.59 2 0 22.59 -999 ? O ACY B1002 >PHE^B 56 19.36 19.25 97.72 18.11 16.88 96.89 18.74 18.06 97.31 3 0 21.18 -999 ? O ACY B1002 >PRO^B 57 20.28 24.82 95.83 21.81 23.87 97.13 21.05 24.34 96.48 3 0 24.84 -999 ? O ACY B1002 >ASP^B 58 22.59 27.96 100.61 22.23 28.66 102.57 22.41 28.31 101.59 2 0 23.48 -999 ? O ACY B1002 >GLY^B 59 18.26 28.85 100.06 18.34 28.03 100.01 18.30 28.44 100.04 1 0 25.32 -999 ? O ACY B1002 >ILE^B 60 16.50 24.58 99.68 17.65 23.72 99.66 17.08 24.15 99.67 3 0 22.52 -999 ? O ACY B1002 >ILE^B 61 11.18 25.46 100.83 10.02 26.32 101.12 10.60 25.89 100.97 3 0 24.66 -999 ? O ACY B1002 >VAL^B 62 12.45 21.06 102.13 14.30 20.00 102.55 13.37 20.53 102.34 3 0 19.38 -999 ? O ACY B1002 >THR^B 63 9.19 19.16 102.52 7.96 20.45 101.27 8.57 19.80 101.90 2 0 22.74 -999 ? O ACY B1002 >TRP^B 64 9.67 13.76 105.82 11.62 16.93 107.09 10.64 15.35 106.45 3 0 15.51 -999 ? O ACY B1002 >ASP^B 65 4.16 12.94 103.63 3.07 14.44 102.60 3.62 13.69 103.11 2 0 23.21 -999 ? O ACY B1002 >PHE^B 66 7.38 11.56 109.86 8.32 10.08 112.05 7.85 10.82 110.95 3 0 14.33 -999 ? O ACY B1002 >SER^B 67 4.12 8.71 109.33 2.71 8.58 107.35 3.42 8.64 108.34 2 0 20.55 -999 ? O ACY B1002 >PRO^B 68 4.03 8.94 113.71 5.04 7.71 112.15 4.53 8.32 112.93 3 0 16.92 -999 ? O ACY B1002 >ILE^B 69 5.00 2.64 111.45 3.80 2.58 110.65 4.40 2.61 111.05 3 0 18.99 -999 ? O ACY B1002 >GLU^B 70 6.55 -0.35 116.54 6.74 -2.37 115.95 6.65 -1.36 116.24 2 0 18.84 -999 ? O ACY B1002 >GLN^B 71 6.47 4.12 120.22 5.77 5.75 121.42 6.12 4.93 120.82 2 0 16.41 -999 ? O ACY B1002 >PRO^B 72 10.66 1.95 122.54 10.14 2.76 120.54 10.40 2.36 121.54 3 0 13.68 -999 ? CH3 ACY B1002 >GLY^B 73 12.75 5.20 118.14 12.43 5.76 118.69 12.59 5.48 118.42 1 0 9.58 -999 ? O ACY B1002 >LEU^B 74 15.07 9.05 117.88 16.36 10.79 117.93 15.72 9.92 117.90 3 0 5.32 -999 ? O ACY B1002 >CYH^B 75 14.07 10.34 113.61 11.80 8.98 112.65 12.94 9.66 113.13 2 0 10.06 -999 ? O ACY B1002 >MET?B 76 16.47 13.01 112.40 20.41 13.46 114.05 18.44 13.23 113.23 2 0 -4.42 -999 ? O ACY B1002s >LEU^B 77 15.91 15.78 108.53 15.60 16.20 106.42 15.76 15.99 107.48 3 0 12.20 -999 ? O ACY B1002 >PHE^B 78 22.17 14.30 109.19 23.10 13.07 111.53 22.64 13.69 110.36 3 0 7.59 -999 ? O ACY B1002 >PHE^B 79 19.23 20.47 106.83 18.44 22.04 109.03 18.83 21.25 107.93 3 0 14.46 -999 ? O ACY B1002 >ALA^B 80 23.65 21.13 104.41 23.54 22.40 105.27 23.59 21.76 104.84 2 0 17.10 -999 ? O ACY B1002 >ALA^B 81 25.95 18.15 104.90 25.42 16.74 105.19 25.69 17.44 105.04 2 0 14.14 -999 ? O ACY B1002 >ALA^B 82 29.46 18.20 103.44 29.59 19.50 102.65 29.52 18.85 103.05 2 0 19.09 -999 ? O ACY B1002 >GLY^B 83 33.06 17.51 104.38 32.64 18.26 104.36 32.85 17.89 104.37 1 0 18.90 -999 ? O ACY B1002 >ILE^B 84 35.48 19.57 108.13 36.09 18.61 109.03 35.78 19.09 108.58 3 0 19.25 -999 ? O ACY B1002 >ARG^B 85 40.51 20.99 104.56 42.77 19.19 103.55 41.64 20.09 104.05 2 0 27.09 -999 ? OXT ACY B1002 >GLY^B 86 33.80 21.51 101.57 34.18 20.84 101.69 33.99 21.18 101.63 1 0 23.00 -999 ? O ACY B1002 >GLU^B 87 36.72 17.39 100.92 37.12 17.79 102.96 36.92 17.59 101.94 2 0 22.66 -999 ? O ACY B1002 >ASP^B 88 31.36 15.63 97.19 29.60 14.53 96.88 30.48 15.08 97.03 2 0 22.17 -999 ? O ACY B1002 >LEU^B 89 28.49 13.99 101.73 27.74 13.92 103.75 28.12 13.96 102.74 3 0 16.26 -999 ? O ACY B1002 >PHE^B 90 28.42 10.29 99.07 25.92 10.48 100.32 27.17 10.38 99.70 3 0 18.19 -999 ? O ACY B1002 >ASP^B 91 35.00 13.28 98.86 36.94 13.56 98.07 35.97 13.42 98.47 2 0 24.88 -999 ? O ACY B1002 >PRO^B 92 37.54 9.39 96.87 36.37 9.49 98.76 36.96 9.44 97.82 3 0 24.64 -999 ? OXT ACY B1002 >SER^B 93 39.08 11.19 101.07 38.59 13.55 100.70 38.84 12.37 100.88 2 0 24.04 -999 ? OXT ACY B1002 >LEU^B 94 35.09 11.83 103.69 34.62 13.93 103.52 34.86 12.88 103.61 3 0 19.34 -999 ? OXT ACY B1002 >ARG^B 95 37.53 10.05 110.05 38.87 11.58 112.34 38.20 10.81 111.20 2 0 17.68 -999 ? OXT ACY B1002 >LYS^B 96 34.00 5.70 106.13 37.03 0.64 103.74 35.51 3.17 104.93 2 0 21.63 -999 ? OXT ACY B1002 >ARG^B 97 29.79 9.79 107.30 29.98 10.54 104.33 29.88 10.16 105.81 2 0 15.40 -999 ? O ACY B1002 >THR^B 98 28.44 3.28 109.35 30.05 2.28 110.35 29.24 2.78 109.85 2 0 12.21 -999 ? OXT ACY B1002 >GLY^B 99 25.44 5.01 110.92 26.15 5.01 111.30 25.79 5.01 111.11 1 0 8.09 -999 ? OXT ACY B1002 >THR^B 100 27.14 5.57 114.29 28.49 4.22 115.29 27.82 4.89 114.79 2 0 7.79 -999 ? OXT ACY B1002 >TYR^B 101 24.78 10.66 116.85 23.40 13.10 116.83 24.09 11.88 116.84 3 0 -3.64 -999 ? C ACY B1002s >PRO^B 102 29.70 8.86 118.36 29.22 9.88 116.45 29.46 9.37 117.40 3 0 7.24 -999 ? OXT ACY B1002 >GLU^B 103 31.06 7.25 112.62 30.50 5.58 111.45 30.78 6.42 112.03 2 0 10.61 -999 ? OXT ACY B1002 >TYR^B 104 26.63 10.85 111.04 26.49 8.53 109.47 26.56 9.69 110.26 3 0 8.59 -999 ? OXT ACY B1002 >HIS^B 105 28.08 14.04 117.04 28.62 12.74 118.60 28.35 13.39 117.82 3 0 7.77 -999 ? CH3 ACY B1002 >SER^B 106 32.41 14.40 115.64 31.76 14.60 117.96 32.09 14.50 116.80 2 0 11.33 -999 ? CH3 ACY B1002 >GLY^B 107 33.96 13.12 112.42 33.85 13.96 112.47 33.90 13.54 112.44 1 0 13.62 -999 ? OXT ACY B1002 >ASP^B 108 36.24 14.22 108.45 35.54 12.55 107.36 35.89 13.39 107.90 2 0 17.25 -999 ? OXT ACY B1002 >ILE^B 109 30.77 15.40 107.51 30.05 14.19 107.49 30.41 14.80 107.50 3 0 14.11 -999 ? O ACY B1002 >ASN^B 110 30.11 20.78 108.59 31.97 21.40 109.41 31.04 21.09 109.00 2 0 17.50 -999 ? O ACY B1002 >ALA^B 111 25.89 19.41 108.89 25.56 17.94 108.58 25.73 18.67 108.73 2 0 12.31 -999 ? O ACY B1002 >LEU^B 112 21.91 21.86 109.91 22.52 23.93 109.99 22.22 22.90 109.95 3 0 14.63 -999 ? O ACY B1002 >HIS^B 113 22.32 17.01 113.42 23.99 17.32 114.66 23.16 17.17 114.04 3 0 7.98 -999 ? O ACY B1002 >LEU^B 114 15.89 18.98 112.09 14.04 19.99 112.54 14.96 19.49 112.31 3 0 12.05 -999 ? O ACY B1002 >SER^B 115 15.59 15.66 115.45 17.70 15.03 116.49 16.64 15.35 115.97 2 0 5.97 -999 ? O ACY B1002 >TYR^B 116 11.22 14.79 113.21 11.45 13.45 110.76 11.34 14.12 111.98 3 0 11.47 -999 ? O ACY B1002 >PHE^B 117 8.43 10.05 116.54 6.82 8.00 117.60 7.62 9.02 117.07 3 0 13.34 -999 ? O ACY B1002 >ARG^B 118 14.31 15.21 120.09 15.46 14.77 122.91 14.88 14.99 121.50 2 0 8.54 -999 ? CH3 ACY B1002 >ARG^B 119 8.38 10.64 121.43 6.08 12.06 119.94 7.23 11.35 120.68 2 0 15.31 -999 ? O ACY B1002 >LYS^B 120 13.91 6.41 122.02 16.97 1.88 120.89 15.44 4.14 121.46 2 0 9.01 -999 ? OXT ACY B1002 >TYR^B 121 17.06 7.00 125.40 19.19 5.96 123.92 18.13 6.48 124.66 3 0 7.41 -999 ? CH3 ACY B1002 >ALA^B 122 12.26 7.26 128.75 12.43 6.51 130.07 12.34 6.89 129.41 2 0 14.65 -999 ? CH3 ACY B1002 >GLU^B 123 15.53 10.65 130.97 16.54 8.81 130.73 16.03 9.73 130.85 2 0 12.70 -999 ? CH3 ACY B1002 >GLU^B 124 14.88 11.29 124.55 15.76 10.34 122.88 15.32 10.81 123.71 2 0 6.84 -999 ? CH3 ACY B1002 >ARG^B 125 8.78 6.53 124.96 11.10 4.78 125.94 9.94 5.66 125.45 2 0 13.48 -999 ? CH3 ACY B1002 >ALA^B 126 8.55 12.23 129.21 9.39 12.05 130.49 8.97 12.14 129.85 2 0 16.72 -999 ? CH3 ACY B1002 >PHE^B 127 9.54 17.97 128.32 8.91 20.70 128.37 9.23 19.33 128.35 3 0 17.93 -999 ? CH3 ACY B1002 >ARG^B 128 6.34 12.78 123.66 4.16 10.68 124.30 5.25 11.73 123.98 2 0 18.07 -999 ? CH3 ACY B1002 >THR^B 129 10.44 17.98 121.86 11.71 18.47 123.55 11.07 18.23 122.70 2 0 13.63 -999 ? CH3 ACY B1002 >CYH^B 130 12.23 18.55 118.53 9.98 18.23 116.82 11.11 18.39 117.68 2 0 13.68 -999 ? O ACY B1002 >ASN^B 131 16.50 19.75 119.59 17.53 17.91 119.37 17.01 18.83 119.48 2 0 8.80 -999 ? CH3 ACY B1002 >LEU^B 132 17.69 22.86 115.12 18.40 23.49 113.18 18.04 23.18 114.15 3 0 13.73 -999 ? O ACY B1002 >ARG^B 133 21.92 18.16 118.74 21.99 18.79 121.75 21.96 18.47 120.24 2 0 9.16 -999 ? CH3 ACY B1002 >LYS^B 134 24.92 22.11 114.23 27.86 27.38 112.17 26.39 24.75 113.20 2 0 19.26 -999 ? O ACY B1002 >SER^B 135 27.95 19.84 113.69 27.01 17.86 114.73 27.48 18.85 114.21 2 0 10.14 -999 ? O ACY B1002 >ARG^B 136 34.32 17.98 112.90 36.96 19.54 112.67 35.64 18.76 112.79 2 0 19.09 -999 ? OXT ACY B1002 >GLY^B 137 30.16 19.89 117.61 29.63 19.39 117.31 29.89 19.64 117.46 1 0 13.23 -999 ? CH3 ACY B1002 >PHE^B 138 25.63 16.78 119.62 23.33 15.54 120.63 24.48 16.16 120.12 3 0 6.91 -999 ? CH3 ACY B1002 >HIS^B 139 28.01 23.39 118.65 30.09 23.29 118.92 29.05 23.34 118.79 3 0 15.32 -999 ? CH3 ACY B1002 >LEU^B 140 21.69 22.76 121.70 19.62 22.40 122.20 20.65 22.58 121.95 3 0 12.89 -999 ? CH3 ACY B1002 >ALA^B 141 20.83 25.66 118.04 20.85 25.54 116.52 20.84 25.60 117.28 2 0 15.53 -999 ? O ACY B1002 >ALA^B 142 17.15 25.60 119.00 16.45 26.38 117.89 16.80 25.99 118.44 2 0 17.00 -999 ? O ACY B1002 >MET?B 143 14.39 23.42 120.39 15.23 22.63 124.53 14.81 23.02 122.46 2 0 15.06 -999 ? CH3 ACY B1002 >GLY^B 144 10.61 23.30 120.59 10.90 22.51 120.66 10.76 22.90 120.62 1 0 17.19 -999 ? CH3 ACY B1002 >ALA^B 145 7.73 21.08 121.66 6.47 21.54 122.37 7.10 21.31 122.01 2 0 19.17 -999 ? CH3 ACY B1002 >ASP^B 146 7.74 17.01 119.31 7.39 15.68 117.70 7.57 16.35 118.50 2 0 14.69 -999 ? O ACY B1002 >PRO^B 147 3.61 19.10 116.45 3.79 18.04 118.41 3.70 18.57 117.43 3 0 19.24 -999 ? O ACY B1002 >LEU^B 148 4.86 13.89 116.18 5.56 14.26 114.15 5.21 14.08 115.17 3 0 16.30 -999 ? O ACY B1002 >PRO^B 149 0.24 11.50 116.87 1.81 12.24 118.27 1.03 11.87 117.57 3 0 19.99 -999 ? CH3 ACY D1004 >SER^B 150 2.56 8.23 119.64 1.03 7.88 121.49 1.80 8.05 120.56 2 0 20.55 -999 ? O ACY B1002 >PRO^B 151 3.91 5.05 116.96 2.00 6.13 117.35 2.96 5.59 117.16 3 0 18.50 -999 ? O ACY B1002 >ASP^B 152 -1.68 4.11 119.88 -1.14 5.56 121.33 -1.41 4.84 120.61 2 0 19.94 -999 ? O3 GOL D1006 >ASP^B 153 -2.91 9.16 119.20 -3.72 8.51 121.04 -3.32 8.84 120.12 2 0 17.75 -999 ? CH3 ACY D1004 >ALA^B 154 -1.52 9.05 114.69 -0.24 8.44 114.12 -0.88 8.74 114.41 2 0 21.38 -999 ? O ACY B1002 >ASP^B 155 -4.65 11.43 112.07 -5.94 11.75 110.42 -5.30 11.59 111.25 2 0 19.69 -999 ? CH3 ACY D1004 >SER^B 156 -0.78 10.19 109.24 0.83 9.11 110.68 0.03 9.65 109.96 2 0 21.01 -999 ? O ACY B1002 >PRO^B 157 0.63 11.62 104.96 0.23 11.20 107.11 0.43 11.41 106.03 3 0 23.18 -999 ? O ACY B1002 >TYR^B 158 1.82 14.12 111.19 0.02 12.91 112.96 0.92 13.52 112.07 3 0 20.84 -999 ? O ACY B1002 >ARG^B 159 3.65 18.32 103.65 4.55 17.97 100.76 4.10 18.14 102.21 2 0 24.24 -999 ? O ACY B1002 >MET?B 160 7.08 18.44 107.47 6.64 16.15 109.88 6.86 17.30 108.68 2 0 17.01 -999 ? O ACY B1002 >LYS^B 161 8.52 21.73 106.19 5.83 26.66 103.27 7.18 24.19 104.73 2 0 26.21 -999 ? O ACY B1002 >LEU^B 162 13.10 21.92 106.86 14.92 21.89 108.01 14.01 21.90 107.43 3 0 16.62 -999 ? O ACY B1002 >ILE^B 163 12.74 27.68 105.69 11.92 28.78 105.23 12.33 28.23 105.46 3 0 23.10 -999 ? O ACY B1002 >LYS^B 164 17.25 26.83 105.01 22.15 27.31 105.05 19.70 27.07 105.03 2 0 20.93 -999 ? O ACY B1002 >ASP^B 165 17.42 31.23 103.73 17.97 32.88 102.53 17.69 32.06 103.13 2 0 27.10 -999 ? O ACY B1002 >LYS^B 166 22.12 30.99 104.98 23.17 35.98 101.17 22.65 33.49 103.07 2 0 30.38 -999 ? O ACY B1002 >GLY^B 167 22.06 31.44 108.75 21.41 31.39 108.29 21.74 31.41 108.52 1 0 22.91 -999 ? O ACY B1002 >TYR^B 168 15.93 32.05 108.56 13.25 31.96 109.39 14.59 32.01 108.98 3 0 24.18 -999 ? O ACY B1002 >VAL^B 169 16.38 27.90 109.64 17.47 26.03 110.02 16.93 26.97 109.83 3 0 18.75 -999 ? O ACY B1002 >HIS^B 170 10.43 28.68 110.18 8.46 28.74 110.91 9.44 28.71 110.54 3 0 22.80 -999 ? O ACY B1002 >PHE^B 171 11.00 21.83 111.84 9.94 19.22 111.93 10.47 20.52 111.89 3 0 15.60 -999 ? O ACY B1002 >SER^B 172 7.07 23.51 111.01 6.30 24.34 108.85 6.68 23.93 109.93 2 0 21.95 -999 ? O ACY B1002 >ILE^B 173 4.88 19.55 112.30 5.35 18.33 112.91 5.11 18.94 112.60 3 0 18.63 -999 ? O ACY B1002 >ASN^B 174 0.31 20.08 110.53 0.01 17.99 110.18 0.16 19.04 110.35 2 0 21.06 -999 ? CH3 ACY D1004 >GLY^B 175 1.93 24.48 109.18 2.12 24.10 109.85 2.03 24.29 109.52 1 0 22.88 -999 ? CH3 ACY D1004 >LEU^B 176 2.01 24.04 113.99 1.73 24.51 116.08 1.87 24.28 115.04 3 0 19.28 -999 ? CH3 ACY D1004 >PRO^B 177 4.82 28.67 113.13 5.22 26.51 113.53 5.02 27.59 113.33 3 0 23.40 -999 ? CH3 ACY D1004 >ILE^B 178 8.44 22.93 115.33 7.59 22.12 116.15 8.01 22.52 115.74 3 0 18.00 -999 ? O ACY B1002 >LEU^B 179 12.46 25.16 116.54 13.78 23.77 115.54 13.12 24.46 116.04 3 0 16.43 -999 ? O ACY B1002 >GLU^B 180 12.76 31.08 113.12 11.50 32.78 113.14 12.13 31.93 113.13 2 0 24.90 -999 ? O ACY B1002 >TRP^B 181 19.88 29.13 115.90 22.28 27.35 113.34 21.08 28.24 114.62 3 0 18.35 -999 ? O ACY B1002 >MET?B 182 19.52 32.42 113.00 19.91 34.45 110.36 19.72 33.43 111.68 2 0 25.29 -999 ? O ACY B1002 >ASP^B 183 23.69 30.26 112.06 25.68 29.68 112.50 24.68 29.97 112.28 2 0 20.68 -999 ? O ACY B1002 >ASP^B 184 25.52 35.33 114.66 26.55 34.19 116.11 26.04 34.76 115.38 2 0 24.83 -999 ? O ACY B1002 >GLY^B 185 28.26 32.66 111.92 28.27 33.02 112.62 28.27 32.84 112.27 1 0 24.30 -999 ? O ACY B1002 >SER^B 186 30.56 33.67 114.78 29.57 35.77 115.50 30.06 34.72 115.14 2 0 27.20 -999 ? O ACY B1002 >THR^B 187 29.43 31.38 117.59 27.60 31.67 118.69 28.52 31.52 118.14 2 0 22.49 -999 ? CH3 ACY B1002 >TYR^B 188 28.14 26.95 117.79 27.06 26.91 120.37 27.60 26.93 119.08 3 0 17.98 -999 ? CH3 ACY B1002 >GLY^B 189 31.91 28.61 113.08 31.19 28.94 113.20 31.55 28.77 113.14 1 0 21.91 -999 ? O ACY B1002 >PRO^B 190 33.18 29.59 109.12 31.22 29.56 110.18 32.20 29.58 109.65 3 0 23.68 -999 ? O ACY B1002 >VAL^B 191 27.27 29.42 108.46 25.57 30.75 108.17 26.42 30.09 108.32 3 0 22.47 -999 ? O ACY B1002 >LEU^B 192 26.24 24.84 107.22 27.56 23.66 108.48 26.90 24.25 107.85 3 0 17.83 -999 ? O ACY B1002 >THR^B 193 25.34 26.49 103.06 27.01 27.61 102.24 26.18 27.05 102.65 2 0 23.62 -999 ? O ACY B1002 >LYS^B 194 24.93 23.69 100.52 29.64 24.64 97.93 27.28 24.17 99.22 2 0 25.40 -999 ? O ACY B1002 >GLY^B 195 25.11 19.94 100.98 24.40 20.08 100.63 24.75 20.01 100.80 1 0 19.12 -999 ? O ACY B1002 >LYS^B 196 23.36 16.59 101.09 26.31 14.99 96.65 24.83 15.79 98.87 2 0 21.42 -999 ? O ACY B1002 >ILE^B 197 18.80 16.23 102.34 17.63 17.09 102.40 18.21 16.66 102.37 3 0 16.09 -999 ? O ACY B1002 >GLY^B 198 19.85 12.46 104.82 19.37 13.02 105.16 19.61 12.74 104.99 1 0 12.25 -999 ? O ACY B1002 >PHE^B 199 15.31 10.81 105.16 13.93 12.62 103.55 14.62 11.72 104.36 3 0 14.03 -999 ? O ACY B1002 >ARG^B 200 21.01 9.73 112.95 22.60 7.30 113.99 21.80 8.52 113.47 2 0 -3.75 -999 ? OXT ACY B1002s >GLN^B 201 14.41 6.38 111.12 13.02 4.97 110.35 13.72 5.68 110.74 2 0 11.37 -999 ? O ACY B1002 >MET?B 202 17.53 5.25 115.80 18.78 7.77 119.00 18.15 6.51 117.40 2 0 -3.49 -999 ? C ACY B1002s >ALA^B 203 16.41 1.61 116.01 17.33 0.39 115.88 16.87 1.00 115.94 2 0 9.52 -999 ? OXT ACY B1002 >PRO^B 204 12.88 -0.28 118.59 14.25 0.50 117.03 13.57 0.11 117.81 3 0 12.00 -999 ? OXT ACY B1002 >MET?B 205 12.03 2.97 114.84 10.62 6.21 115.17 11.33 4.59 115.00 2 0 11.09 -999 ? O ACY B1002 >LYS^B 206 9.57 2.15 112.05 8.71 -4.10 112.41 9.14 -0.98 112.23 2 0 19.13 -999 ? OXT ACY B1002 >ALA^B 207 8.34 5.01 109.87 9.08 6.30 110.26 8.71 5.66 110.07 2 0 14.02 -999 ? O ACY B1002 >VAL^B 208 6.98 5.78 106.42 5.29 4.71 105.57 6.14 5.25 106.00 3 0 18.91 -999 ? O ACY B1002 >TYR^B 209 10.29 8.81 105.57 11.50 8.47 108.07 10.90 8.64 106.82 3 0 14.19 -999 ? O ACY B1002 >ARG^B 210 2.71 10.11 101.16 -0.21 10.98 101.56 1.25 10.54 101.36 2 0 26.06 -999 ? O ACY B1002 >ASP^B 211 5.37 13.66 98.83 5.08 15.36 97.60 5.22 14.51 98.22 2 0 25.44 -999 ? O ACY B1002 >PHE^B 212 12.71 14.10 99.99 15.20 15.33 100.32 13.96 14.71 100.16 3 0 18.62 -999 ? O ACY B1002 >ALA^B 213 10.77 17.62 97.67 9.48 18.17 97.08 10.13 17.90 97.38 2 0 24.19 -999 ? O ACY B1002 >VAL^B 214 13.18 20.55 97.57 15.25 20.22 98.14 14.21 20.38 97.85 3 0 22.59 -999 ? O ACY B1002 >HIS^B 215 9.67 23.61 95.90 8.19 22.27 95.26 8.93 22.94 95.58 3 0 27.57 -999 ? O ACY B1002 >GLN^B 216 15.22 27.33 93.57 15.69 28.61 91.92 15.45 27.97 92.74 2 0 31.48 -999 ? O ACY B1002 >ALA^B 217 13.40 29.44 98.86 14.11 29.32 100.20 13.75 29.38 99.53 2 0 26.34 -999 ? O ACY B1002 >VAL^B 218 12.20 32.83 97.61 11.66 33.22 95.54 11.93 33.03 96.58 3 0 31.91 -999 ? O ACY B1002 >ARG^B 219 13.63 37.46 103.04 16.44 38.67 102.91 15.03 38.06 102.97 2 0 32.14 -999 ? O ACY B1002 >ARG^B 220 5.37 35.37 100.64 2.72 36.31 101.85 4.05 35.84 101.25 2 0 28.94 -999 ? O ACY C1003 >ALA^C 0 -5.95 51.90 99.76 -5.42 50.72 100.57 -5.69 51.31 100.17 2 0 30.94 -999 ? O ACY C1003 >MET?C 1 -9.49 52.77 100.81 -10.90 55.73 99.66 -10.20 54.25 100.24 2 0 32.49 -999 ? O ACY C1003 >TYR^C 2 -12.00 49.20 102.30 -14.51 50.09 101.47 -13.25 49.64 101.88 3 0 27.46 -999 ? O ACY C1003 >LYS^C 3 -7.89 48.09 106.09 -6.57 52.37 110.59 -7.23 50.23 108.34 2 0 34.47 -999 ? CH3 ACY D1004 >GLU^C 4 -7.95 43.06 107.08 -7.48 41.02 107.38 -7.71 42.04 107.23 2 0 26.76 -999 ? CH3 ACY D1004 >GLY^C 5 -10.65 45.79 111.55 -10.53 44.96 111.31 -10.59 45.38 111.43 1 0 27.51 -999 ? CH3 ACY D1004 >ALA^C 6 -12.00 43.35 114.13 -13.22 43.58 115.00 -12.61 43.46 114.56 2 0 23.74 -999 ? CH3 ACY D1004 >CYH^C 7 -11.72 39.65 113.30 -10.61 37.09 112.95 -11.16 38.37 113.13 2 0 19.60 -999 ? CH3 ACY D1004 >LEU^C 8 -16.38 38.92 112.35 -17.24 40.90 112.39 -16.81 39.91 112.37 3 0 21.92 -999 ? CH3 ACY D1004 >TYR^C 9 -15.92 32.96 111.01 -16.31 30.26 110.39 -16.12 31.61 110.70 3 0 17.14 -999 ? CH3 ACY D1004 >ARG^C 10 -8.12 33.42 111.72 -6.81 36.08 112.51 -7.47 34.75 112.11 2 0 20.25 -999 ? CH3 ACY D1004 >ASN^C 11 -12.80 28.47 109.89 -13.28 26.40 110.04 -13.04 27.44 109.96 2 0 15.48 -999 ? CH3 ACY D1004 >PRO^C 12 -8.46 26.06 111.95 -8.80 27.32 110.15 -8.63 26.69 111.05 3 0 15.72 -999 ? CH3 ACY D1004 >LEU^C 13 -10.34 24.84 106.59 -12.09 25.94 105.94 -11.21 25.39 106.27 3 0 19.16 -999 ? CH3 ACY D1004 >ARG^C 14 -5.24 23.11 108.32 -2.35 23.97 108.87 -3.80 23.54 108.59 2 0 20.20 -999 ? CH3 ACY D1004 >SER^C 15 -9.95 18.95 110.60 -10.19 19.67 112.91 -10.07 19.31 111.75 2 0 12.92 -999 ? CH3 ACY D1004 >LYS^C 16 -13.44 17.47 110.28 -13.75 11.52 110.60 -13.59 14.50 110.44 2 0 17.70 -999 ? CH3 ACY D1004 >SER^C 17 -14.59 19.31 113.40 -12.70 19.96 114.79 -13.64 19.63 114.10 2 0 10.42 -999 ? CH3 ACY D1004 >ASP^C 18 -12.60 23.07 111.03 -10.93 23.31 112.31 -11.76 23.19 111.67 2 0 13.10 -999 ? CH3 ACY D1004 >VAL^C 19 -16.78 22.15 109.37 -15.66 21.63 107.56 -16.22 21.89 108.47 3 0 16.44 -999 ? CH3 ACY D1004 >LYS^C 20 -19.04 20.00 111.55 -18.08 19.62 117.36 -18.56 19.81 114.46 2 0 8.58 -999 ? CH3 ACY D1004 >ASP^C 21 -22.05 23.57 112.34 -20.43 24.93 112.45 -21.24 24.25 112.40 2 0 13.99 -999 ? CH3 ACY D1004 >TRP^C 22 -18.79 24.92 108.63 -16.78 26.77 105.79 -17.79 25.84 107.21 3 0 18.31 -999 ? CH3 ACY D1004 >ARG^C 23 -27.80 23.28 105.63 -29.02 24.08 108.32 -28.41 23.68 106.98 2 0 21.43 -999 ? O ACY C1003 >MET?C 24 -23.31 20.66 101.95 -20.92 19.76 99.63 -22.12 20.21 100.79 2 0 13.22 -999 ? O ACY C1003 >GLU^C 25 -26.90 23.00 100.22 -27.86 24.87 100.01 -27.38 23.93 100.12 2 0 13.39 -999 ? O ACY C1003 >GLY^C 26 -24.81 18.64 96.29 -24.59 18.36 97.04 -24.70 18.50 96.66 1 0 11.25 -999 ? OXT ACY C1003 >GLY^C 27 -22.44 15.74 95.68 -22.16 16.44 95.77 -22.30 16.09 95.73 1 0 12.68 -999 ? OXT ACY C1003 >GLY^C 28 -19.36 17.23 97.29 -19.79 16.62 97.66 -19.58 16.92 97.47 1 0 13.18 -999 ? OXT ACY C1003 >GLN^C 29 -15.78 13.92 97.54 -15.05 12.03 96.85 -15.42 12.98 97.19 2 0 18.05 -999 ? OXT ACY C1003 >ILE^C 30 -15.18 17.22 103.40 -16.29 17.57 104.30 -15.74 17.40 103.85 3 0 18.86 -999 ? O ACY C1003 >SER^C 31 -11.26 14.96 102.94 -9.59 13.43 102.10 -10.43 14.20 102.52 2 0 22.42 -999 ? O ACY C1003 >PHE^C 32 -9.97 16.97 106.76 -12.21 18.63 106.94 -11.09 17.80 106.85 3 0 18.79 -999 ? CH3 ACY D1004 >ASP^C 33 -4.89 13.77 102.41 -2.91 13.06 102.13 -3.90 13.42 102.27 2 0 26.72 -999 ? O ACY C1003 >ASP^C 34 -1.37 16.62 104.03 0.40 15.56 103.55 -0.48 16.09 103.79 2 0 25.03 -999 ? O ACY B1002 >HIS^C 35 -3.27 16.84 109.51 -3.03 15.04 110.57 -3.15 15.94 110.04 3 0 19.65 -999 ? CH3 ACY D1004 >SER^C 36 -5.99 20.36 105.07 -3.74 21.16 104.57 -4.86 20.76 104.82 2 0 23.00 -999 ? CH3 ACY D1004 >LEU^C 37 -10.51 21.85 104.03 -12.66 21.74 103.71 -11.58 21.79 103.87 3 0 18.83 -999 ? O ACY C1003 >HIS^C 38 -7.62 17.58 100.26 -5.55 17.58 100.62 -6.58 17.58 100.44 3 0 21.08 -999 ? O ACY C1003 >LEU^C 39 -13.65 20.71 98.31 -14.74 21.60 99.95 -14.20 21.15 99.13 3 0 13.97 -999 ? O ACY C1003 >SER^C 40 -13.80 16.91 95.56 -13.15 14.87 96.71 -13.48 15.89 96.13 2 0 16.70 -999 ? O ACY C1003 >HIS^C 41 -17.09 17.42 92.66 -16.60 19.46 92.66 -16.85 18.44 92.66 3 0 10.45 -999 ? O ACY C1003 >VAL^C 42 -18.52 11.88 94.45 -20.28 12.20 95.67 -19.40 12.04 95.06 3 0 15.75 -999 ? OXT ACY C1003 >GLN^C 43 -21.97 11.58 91.16 -23.64 10.44 91.81 -22.81 11.01 91.48 2 0 15.67 -999 ? OXT ACY C1003 >ASP^C 44 -19.79 12.01 86.04 -18.31 10.54 85.71 -19.05 11.27 85.87 2 0 15.73 -999 ? OXT ACY C1003 >GLU^C 45 -21.26 15.98 84.71 -19.72 17.32 84.09 -20.49 16.65 84.40 2 0 9.41 -999 ? OXT ACY C1003 >ALA^C 46 -21.88 16.32 90.92 -21.61 15.14 91.86 -21.74 15.73 91.39 2 0 11.26 -999 ? OXT ACY C1003 >HIS^C 47 -21.68 20.73 89.06 -21.35 20.23 87.05 -21.52 20.48 88.06 3 0 5.19 -999 ? OXT ACY C1003 >PHE^C 48 -20.10 20.82 96.21 -17.37 21.29 96.66 -18.73 21.05 96.43 3 0 10.17 -999 ? O ACY C1003 >VAL^C 49 -22.19 24.55 97.29 -23.27 26.35 96.73 -22.73 25.45 97.01 3 0 8.71 -999 ? O ACY C1003 >PHE^C 50 -18.94 22.73 102.11 -18.31 21.35 104.47 -18.63 22.04 103.29 3 0 15.75 -999 ? O ACY C1003 >TRP^C 51 -24.84 26.34 101.15 -24.66 30.01 99.74 -24.75 28.17 100.45 3 0 12.44 -999 ? O ACY C1003 >CYH^C 52 -20.53 28.20 106.31 -19.27 30.07 108.02 -19.90 29.13 107.16 2 0 19.22 -999 ? CH3 ACY D1004 >PRO^C 53 -22.16 27.30 110.31 -22.83 28.29 108.44 -22.49 27.79 109.38 3 0 18.29 -999 ? CH3 ACY D1004 >GLU^C 54 -20.73 31.44 111.64 -21.90 31.40 113.39 -21.31 31.42 112.52 2 0 16.50 -999 ? CH3 ACY D1004 >THR^C 55 -24.50 35.05 108.85 -26.53 35.75 108.81 -25.51 35.40 108.83 2 0 22.68 -999 ? O ACY C1003 >PHE^C 56 -19.93 36.17 107.68 -18.57 33.83 108.41 -19.25 35.00 108.04 3 0 21.15 -999 ? O ACY C1003 >PRO^C 57 -20.86 41.72 109.75 -22.34 40.81 108.36 -21.60 41.26 109.05 3 0 24.97 -999 ? O ACY C1003 >ASP^C 58 -23.07 44.97 104.92 -22.74 45.64 102.95 -22.90 45.31 103.93 2 0 23.59 -999 ? O ACY C1003 >GLY^C 59 -18.76 45.83 105.39 -18.86 45.01 105.47 -18.81 45.42 105.43 1 0 25.37 -999 ? O ACY C1003 >ILE^C 60 -17.07 41.55 105.82 -18.28 40.73 105.91 -17.68 41.14 105.87 3 0 22.63 -999 ? O ACY C1003 >ILE^C 61 -11.76 42.35 104.67 -10.60 43.21 104.36 -11.18 42.78 104.52 3 0 24.59 -999 ? O ACY C1003 >VAL^C 62 -13.08 37.94 103.35 -14.92 36.89 102.84 -14.00 37.42 103.10 3 0 19.29 -999 ? O ACY C1003 >THR^C 63 -9.82 36.03 102.99 -8.63 37.32 104.27 -9.23 36.68 103.63 2 0 22.63 -999 ? O ACY C1003 >TRP^C 64 -10.31 30.65 99.65 -12.20 33.88 98.42 -11.25 32.26 99.03 3 0 15.40 -999 ? O ACY C1003 >ASP^C 65 -4.81 29.78 101.97 -3.73 31.26 103.04 -4.27 30.52 102.51 2 0 23.11 -999 ? O ACY C1003 >PHE^C 66 -7.95 28.45 95.73 -8.83 26.99 93.51 -8.39 27.72 94.62 3 0 14.22 -999 ? O ACY C1003 >SER^C 67 -4.70 25.61 96.17 -3.14 25.52 98.06 -3.92 25.57 97.12 2 0 20.49 -999 ? O ACY C1003 >PRO^C 68 -4.58 25.75 91.77 -5.56 24.54 93.37 -5.07 25.14 92.57 3 0 16.76 -999 ? O ACY C1003 >ILE^C 69 -5.53 19.46 94.01 -4.33 19.43 94.85 -4.93 19.44 94.43 3 0 18.90 -999 ? O ACY C1003 >GLU^C 70 -6.19 16.46 90.38 -6.85 14.45 90.26 -6.52 15.45 90.32 2 0 19.16 -999 ? O ACY C1003 >GLN^C 71 -7.03 21.08 85.24 -6.37 22.74 84.08 -6.70 21.91 84.66 2 0 16.11 -999 ? O ACY C1003 >PRO^C 72 -11.08 19.01 82.85 -10.58 19.76 84.88 -10.83 19.39 83.87 3 0 13.72 -999 ? O ACY C1003 >GLY^C 73 -13.19 22.22 87.27 -12.86 22.78 86.73 -13.03 22.50 87.00 1 0 9.44 -999 ? O ACY C1003 >LEU^C 74 -15.53 26.10 87.50 -16.79 27.86 87.47 -16.16 26.98 87.48 3 0 5.19 -999 ? O ACY C1003 >CYH^C 75 -14.55 27.39 91.76 -12.33 25.97 92.71 -13.44 26.68 92.23 2 0 9.87 -999 ? O ACY C1003 >MET?C 76 -16.95 30.01 93.04 -20.89 30.55 91.32 -18.92 30.28 92.18 2 0 -4.52 -999 ? O ACY C1003s >LEU^C 77 -16.42 32.77 96.90 -16.04 33.15 99.00 -16.23 32.96 97.95 3 0 12.19 -999 ? O ACY C1003 >PHE^C 78 -22.70 31.34 96.15 -23.66 30.20 93.79 -23.18 30.77 94.97 3 0 7.68 -999 ? O ACY C1003 >PHE^C 79 -19.75 37.50 98.59 -18.87 39.09 96.45 -19.31 38.30 97.52 3 0 14.55 -999 ? O ACY C1003 >ALA^C 80 -24.12 38.20 101.03 -23.96 39.49 100.23 -24.04 38.85 100.63 2 0 17.31 -999 ? O ACY C1003 >ALA^C 81 -26.49 35.26 100.45 -25.96 33.86 100.15 -26.22 34.56 100.30 2 0 14.27 -999 ? O ACY C1003 >ALA^C 82 -30.04 35.26 101.84 -30.14 36.51 102.71 -30.09 35.89 102.27 2 0 19.23 -999 ? O ACY C1003 >GLY^C 83 -33.67 34.74 100.87 -33.23 35.46 100.91 -33.45 35.10 100.89 1 0 19.12 -999 ? O ACY C1003 >ILE^C 84 -36.05 36.83 97.15 -36.63 35.85 96.23 -36.34 36.34 96.69 3 0 19.53 -999 ? O ACY C1003 >ARG^C 85 -40.99 37.36 100.86 -43.88 36.99 99.89 -42.43 37.17 100.37 2 0 27.01 -999 ? OXT ACY C1003 >GLY^C 86 -34.35 38.60 103.68 -34.79 37.94 103.61 -34.57 38.27 103.64 1 0 23.13 -999 ? O ACY C1003 >GLU^C 87 -37.29 34.63 104.33 -37.49 34.88 102.24 -37.39 34.76 103.28 2 0 22.66 -999 ? O ACY C1003 >ASP^C 88 -32.04 32.54 108.07 -30.23 31.52 108.46 -31.14 32.03 108.27 2 0 22.30 -999 ? O ACY C1003 >LEU^C 89 -29.10 31.18 103.46 -28.36 31.03 101.43 -28.73 31.10 102.44 3 0 16.29 -999 ? O ACY C1003 >PHE^C 90 -28.90 27.37 106.14 -26.40 27.48 104.90 -27.65 27.43 105.52 3 0 18.13 -999 ? O ACY C1003 >ASP^C 91 -35.54 30.25 106.23 -37.45 30.55 107.07 -36.49 30.40 106.65 2 0 24.85 -999 ? O ACY C1003 >PRO^C 92 -37.66 25.91 108.15 -36.64 26.28 106.21 -37.15 26.10 107.18 3 0 24.31 -999 ? OXT ACY C1003 >SER^C 93 -39.63 27.94 104.21 -39.24 30.26 104.81 -39.44 29.10 104.51 2 0 24.31 -999 ? OXT ACY C1003 >LEU^C 94 -35.82 29.06 101.42 -35.30 31.15 101.60 -35.56 30.10 101.51 3 0 19.46 -999 ? OXT ACY C1003 >ARG^C 95 -38.70 26.53 95.07 -38.49 28.54 92.77 -38.60 27.53 93.92 2 0 16.85 -999 ? OXT ACY C1003 >LYS^C 96 -34.71 22.95 99.19 -34.56 16.86 100.86 -34.64 19.90 100.03 2 0 19.76 -999 ? OXT ACY C1003 >ARG^C 97 -30.39 26.92 97.80 -30.57 27.72 100.76 -30.48 27.32 99.28 2 0 15.37 -999 ? O ACY C1003 >THR^C 98 -29.24 20.43 95.86 -30.86 19.48 94.81 -30.05 19.96 95.34 2 0 12.42 -999 ? OXT ACY C1003 >GLY^C 99 -26.20 22.10 94.31 -26.88 22.13 93.90 -26.54 22.12 94.11 1 0 8.27 -999 ? OXT ACY C1003 >THR^C 100 -27.73 22.75 90.87 -29.60 21.69 90.81 -28.67 22.22 90.84 2 0 8.49 -999 ? OXT ACY C1003 >TYR^C 101 -25.20 27.84 88.48 -23.81 30.27 88.55 -24.51 29.06 88.51 3 0 -3.71 -999 ? C ACY C1003s >PRO^C 102 -30.12 26.14 86.86 -29.66 27.10 88.80 -29.89 26.62 87.83 3 0 7.25 -999 ? OXT ACY C1003 >GLU^C 103 -31.67 24.52 92.62 -31.11 22.81 93.72 -31.39 23.66 93.17 2 0 10.71 -999 ? OXT ACY C1003 >TYR^C 104 -27.19 28.09 94.22 -27.14 25.73 95.74 -27.17 26.91 94.98 3 0 8.71 -999 ? OXT ACY C1003 >HIS^C 105 -28.40 31.29 88.24 -28.90 29.96 86.71 -28.65 30.62 87.48 3 0 7.70 -999 ? CH3 ACY C1003 >SER^C 106 -32.84 31.76 89.61 -32.12 31.93 87.30 -32.48 31.84 88.46 2 0 11.35 -999 ? CH3 ACY C1003 >GLY^C 107 -34.51 30.50 92.78 -34.37 31.33 92.76 -34.44 30.91 92.77 1 0 13.80 -999 ? OXT ACY C1003 >ASP^C 108 -36.86 31.58 96.75 -36.23 29.85 97.77 -36.55 30.72 97.26 2 0 17.44 -999 ? OXT ACY C1003 >ILE^C 109 -31.44 32.69 97.79 -30.73 31.52 97.86 -31.08 32.11 97.82 3 0 14.45 -999 ? O ACY C1003 >ASN^C 110 -30.61 38.07 96.68 -32.48 38.70 95.89 -31.55 38.38 96.29 2 0 17.81 -999 ? O ACY C1003 >ALA^C 111 -26.42 36.55 96.47 -26.16 35.08 96.78 -26.29 35.82 96.62 2 0 12.53 -999 ? O ACY C1003 >LEU^C 112 -22.38 38.90 95.50 -22.94 40.99 95.41 -22.66 39.95 95.45 3 0 14.74 -999 ? O ACY C1003 >HIS^C 113 -22.80 34.16 92.03 -24.37 34.35 90.65 -23.58 34.26 91.34 3 0 8.12 -999 ? O ACY C1003 >LEU^C 114 -16.31 36.02 93.35 -14.45 37.02 92.94 -15.38 36.52 93.14 3 0 12.09 -999 ? O ACY C1003 >SER^C 115 -16.01 32.65 90.06 -16.82 33.16 87.82 -16.42 32.91 88.94 2 0 7.62 -999 ? O ACY C1003 >TYR^C 116 -11.72 31.72 92.27 -12.03 30.35 94.69 -11.87 31.03 93.48 3 0 11.32 -999 ? O ACY C1003 >PHE^C 117 -8.92 27.04 89.05 -7.42 24.89 88.05 -8.17 25.97 88.55 3 0 13.11 -999 ? O ACY C1003 >ARG^C 118 -14.63 32.25 85.38 -15.80 31.92 82.56 -15.22 32.08 83.97 2 0 8.43 -999 ? CH3 ACY C1003 >ARG^C 119 -8.76 27.62 84.15 -6.47 29.03 85.65 -7.62 28.33 84.90 2 0 15.19 -999 ? O ACY C1003 >LYS^C 120 -14.34 23.51 83.44 -17.40 19.05 84.33 -15.87 21.28 83.88 2 0 9.00 -999 ? OXT ACY C1003 >TYR^C 121 -17.36 24.03 79.96 -19.53 23.00 81.38 -18.45 23.52 80.67 3 0 7.56 -999 ? CH3 ACY C1003 >ALA^C 122 -12.43 24.40 76.78 -12.49 23.64 75.46 -12.46 24.02 76.12 2 0 14.75 -999 ? CH3 ACY C1003 >GLU^C 123 -15.66 27.75 74.49 -16.73 25.95 74.74 -16.19 26.85 74.61 2 0 12.69 -999 ? CH3 ACY C1003 >GLU^C 124 -15.17 28.33 80.92 -16.07 27.47 82.63 -15.62 27.90 81.77 2 0 6.80 -999 ? CH3 ACY C1003 >ARG^C 125 -9.07 23.65 80.73 -11.29 21.87 79.59 -10.18 22.76 80.16 2 0 13.60 -999 ? CH3 ACY C1003 >ALA^C 126 -8.73 29.29 76.42 -9.50 29.10 75.11 -9.11 29.20 75.77 2 0 16.72 -999 ? CH3 ACY C1003 >PHE^C 127 -9.76 35.05 77.30 -9.15 37.78 77.39 -9.45 36.42 77.35 3 0 17.76 -999 ? CH3 ACY C1003 >ARG^C 128 -5.94 30.01 82.01 -4.34 27.49 81.43 -5.14 28.75 81.72 2 0 18.12 -999 ? CH3 ACY C1003 >THR^C 129 -10.78 35.09 83.78 -12.04 35.59 82.08 -11.41 35.34 82.93 2 0 13.47 -999 ? CH3 ACY C1003 >CYH^C 130 -12.59 35.60 87.09 -10.34 35.24 88.78 -11.47 35.42 87.93 2 0 13.67 -999 ? O ACY C1003 >ASN^C 131 -16.84 36.81 85.86 -17.97 35.02 86.01 -17.40 35.92 85.94 2 0 8.61 -999 ? CH3 ACY C1003 >LEU^C 132 -18.07 39.93 90.29 -18.74 40.61 92.22 -18.40 40.27 91.26 3 0 13.84 -999 ? O ACY C1003 >ARG^C 133 -22.32 35.27 86.64 -22.45 35.93 83.64 -22.39 35.60 85.14 2 0 9.04 -999 ? CH3 ACY C1003 >LYS^C 134 -25.31 39.29 91.12 -28.33 44.48 93.18 -26.82 41.88 92.15 2 0 19.42 -999 ? O ACY C1003 >SER^C 135 -28.37 37.08 91.66 -27.43 35.09 90.59 -27.90 36.08 91.12 2 0 10.39 -999 ? O ACY C1003 >ARG^C 136 -34.95 35.29 91.33 -37.55 36.66 92.24 -36.25 35.97 91.79 2 0 19.12 -999 ? OXT ACY C1003 >GLY^C 137 -30.61 37.15 87.88 -30.07 36.65 88.14 -30.34 36.90 88.01 1 0 13.31 -999 ? CH3 ACY C1003 >PHE^C 138 -26.17 33.97 85.70 -23.90 32.68 84.69 -25.04 33.32 85.19 3 0 6.92 -999 ? CH3 ACY C1003 >HIS^C 139 -28.35 40.56 86.81 -30.43 40.46 86.60 -29.39 40.51 86.71 3 0 15.24 -999 ? CH3 ACY C1003 >LEU^C 140 -22.02 39.93 83.73 -19.94 39.55 83.24 -20.98 39.74 83.48 3 0 12.77 -999 ? CH3 ACY C1003 >ALA^C 141 -21.14 42.74 87.43 -21.17 42.59 88.94 -21.15 42.66 88.18 2 0 15.51 -999 ? CH3 ACY C1003 >ALA^C 142 -17.44 42.63 86.52 -16.76 43.39 87.65 -17.10 43.01 87.08 2 0 16.90 -999 ? CH3 ACY C1003 >MET?C 143 -14.61 40.49 85.21 -15.37 39.63 81.07 -14.99 40.06 83.14 2 0 14.84 -999 ? CH3 ACY C1003 >GLY^C 144 -10.83 40.39 85.12 -11.14 39.59 85.03 -10.98 39.99 85.07 1 0 17.10 -999 ? CH3 ACY C1003 >ALA^C 145 -7.97 38.14 84.05 -6.68 38.59 83.35 -7.32 38.36 83.70 2 0 19.09 -999 ? CH3 ACY C1003 >ASP^C 146 -8.05 34.00 86.29 -7.79 32.67 87.92 -7.92 33.34 87.10 2 0 14.62 -999 ? O ACY C1003 >PRO^C 147 -4.01 36.06 89.32 -4.15 35.03 87.35 -4.08 35.54 88.34 3 0 19.17 -999 ? O ACY C1003 >LEU^C 148 -5.27 30.88 89.54 -6.04 31.28 91.52 -5.66 31.08 90.53 3 0 16.23 -999 ? O ACY C1003 >PRO^C 149 -0.69 28.43 88.89 -2.23 29.20 87.47 -1.46 28.82 88.18 3 0 19.87 -999 ? O ACY C1003 >SER^C 150 -2.93 25.20 86.03 -1.28 24.81 84.29 -2.11 25.00 85.16 2 0 20.53 -999 ? O ACY C1003 >PRO^C 151 -4.42 21.94 88.50 -2.50 23.03 88.27 -3.46 22.48 88.39 3 0 18.34 -999 ? O ACY C1003 >ASP^C 152 1.35 21.10 85.90 0.80 22.55 84.46 1.08 21.82 85.18 2 0 22.86 -999 ? O ACY C1003 >ASP^C 153 2.55 26.16 86.95 3.28 25.53 85.06 2.91 25.85 86.01 2 0 24.81 -999 ? O ACY C1003 >ALA^C 154 0.93 25.66 91.36 -0.54 26.04 91.32 0.19 25.85 91.34 2 0 20.90 -999 ? O ACY C1003 >ASP^C 155 3.84 24.32 94.94 4.42 22.39 95.59 4.13 23.35 95.27 2 0 27.00 -999 ? O ACY C1003 >SER^C 156 0.22 27.15 96.17 -1.70 26.07 95.15 -0.74 26.61 95.66 2 0 20.64 -999 ? O ACY C1003 >PRO^C 157 -0.65 27.50 100.53 -0.56 28.29 98.45 -0.60 27.90 99.49 3 0 23.37 -999 ? O ACY C1003 >TYR^C 158 -2.53 30.94 94.44 -0.61 29.85 92.71 -1.57 30.39 93.57 3 0 20.58 -999 ? O ACY C1003 >ARG^C 159 -0.89 35.31 101.14 1.17 35.68 98.89 0.14 35.50 100.01 2 0 26.16 -999 ? O ACY C1003 >MET?C 160 -7.60 35.38 98.16 -7.24 33.06 95.69 -7.42 34.22 96.92 2 0 16.84 -999 ? O ACY C1003 >LYS^C 161 -9.05 38.67 99.40 -6.39 43.98 101.58 -7.72 41.32 100.49 2 0 26.04 -999 ? O ACY C1003 >LEU^C 162 -13.62 38.88 98.72 -15.39 38.85 97.50 -14.50 38.87 98.11 3 0 16.66 -999 ? O ACY C1003 >ILE^C 163 -13.22 44.61 99.90 -12.37 45.67 100.36 -12.79 45.14 100.13 3 0 23.12 -999 ? O ACY C1003 >LYS^C 164 -17.75 43.81 100.47 -22.60 44.33 100.27 -20.17 44.07 100.37 2 0 20.96 -999 ? O ACY C1003 >ASP^C 165 -17.96 48.16 101.87 -18.54 49.83 103.04 -18.25 49.00 102.45 2 0 27.17 -999 ? O ACY C1003 >LYS^C 166 -22.62 48.06 100.50 -24.12 53.08 104.01 -23.37 50.57 102.26 2 0 30.45 -999 ? O ACY C1003 >GLY^C 167 -22.51 48.48 96.73 -21.87 48.43 97.19 -22.19 48.45 96.96 1 0 23.02 -999 ? O ACY C1003 >TYR^C 168 -16.37 49.08 96.92 -13.71 48.96 96.07 -15.04 49.02 96.50 3 0 24.22 -999 ? O ACY C1003 >VAL^C 169 -16.81 44.92 95.91 -17.90 43.06 95.53 -17.35 43.99 95.72 3 0 18.85 -999 ? O ACY C1003 >HIS^C 170 -10.85 45.67 95.39 -8.89 45.76 94.63 -9.87 45.72 95.01 3 0 22.83 -999 ? O ACY C1003 >PHE^C 171 -11.42 38.84 93.73 -10.43 36.22 93.67 -10.92 37.53 93.70 3 0 15.62 -999 ? O ACY C1003 >SER^C 172 -7.49 40.48 94.69 -6.82 41.36 96.84 -7.15 40.92 95.77 2 0 21.98 -999 ? O ACY C1003 >ILE^C 173 -5.21 36.54 93.52 -5.71 35.28 92.95 -5.46 35.91 93.24 3 0 18.72 -999 ? O ACY C1003 >ASN^C 174 -0.70 36.88 95.45 -0.58 34.82 95.98 -0.64 35.85 95.72 2 0 23.31 -999 ? O ACY C1003 >GLY^C 175 -2.01 41.49 96.51 -2.25 41.10 95.87 -2.13 41.29 96.19 1 0 25.36 -999 ? O ACY C1003 >LEU^C 176 -2.31 40.93 91.76 -1.98 41.37 89.67 -2.15 41.15 90.71 3 0 23.87 -999 ? O ACY C1003 >PRO^C 177 -5.05 45.60 92.65 -5.48 43.46 92.24 -5.27 44.53 92.44 3 0 24.04 -999 ? O ACY C1003 >ILE^C 178 -8.81 39.97 90.38 -7.95 39.14 89.59 -8.38 39.56 89.99 3 0 18.04 -999 ? O ACY C1003 >LEU^C 179 -12.73 42.19 89.05 -14.12 40.79 89.96 -13.42 41.49 89.50 3 0 16.50 -999 ? O ACY C1003 >GLU^C 180 -13.22 48.12 92.44 -11.95 49.82 92.46 -12.58 48.97 92.45 2 0 24.95 -999 ? O ACY C1003 >TRP^C 181 -20.26 46.18 89.52 -22.69 44.44 92.09 -21.47 45.31 90.81 3 0 18.45 -999 ? O ACY C1003 >MET?C 182 -19.90 49.45 92.51 -20.35 51.47 95.16 -20.12 50.46 93.84 2 0 25.37 -999 ? O ACY C1003 >ASP^C 183 -24.13 47.31 93.37 -26.13 46.80 92.90 -25.13 47.06 93.14 2 0 20.85 -999 ? O ACY C1003 >ASP^C 184 -25.84 52.37 90.70 -26.84 51.22 89.24 -26.34 51.80 89.97 2 0 24.61 -999 ? CH3 ACY C1003 >GLY^C 185 -28.62 49.81 93.51 -28.63 50.17 92.80 -28.62 49.99 93.15 1 0 24.49 -999 ? O ACY C1003 >SER^C 186 -30.92 50.84 90.66 -29.80 52.86 89.94 -30.36 51.85 90.30 2 0 27.02 -999 ? CH3 ACY C1003 >THR^C 187 -29.85 48.58 87.78 -28.07 48.80 86.58 -28.96 48.69 87.18 2 0 22.39 -999 ? CH3 ACY C1003 >TYR^C 188 -28.51 44.16 87.62 -27.40 44.13 85.06 -27.96 44.15 86.34 3 0 17.93 -999 ? CH3 ACY C1003 >GLY^C 189 -32.34 45.78 92.30 -31.62 46.11 92.20 -31.98 45.94 92.25 1 0 22.10 -999 ? CH3 ACY C1003 >PRO^C 190 -33.65 46.75 96.26 -31.68 46.66 95.23 -32.66 46.70 95.75 3 0 23.88 -999 ? O ACY C1003 >VAL^C 191 -27.74 46.44 96.95 -26.03 47.75 97.22 -26.88 47.10 97.09 3 0 22.55 -999 ? O ACY C1003 >LEU^C 192 -26.71 41.87 98.20 -28.03 40.79 96.86 -27.37 41.33 97.53 3 0 17.99 -999 ? O ACY C1003 >THR^C 193 -25.85 43.53 102.37 -27.54 44.63 103.13 -26.70 44.08 102.75 2 0 23.72 -999 ? O ACY C1003 >LYS^C 194 -25.45 40.75 104.94 -30.33 41.31 107.34 -27.89 41.03 106.14 2 0 25.30 -999 ? O ACY C1003 >GLY^C 195 -25.63 37.00 104.39 -24.94 37.13 104.77 -25.28 37.07 104.58 1 0 19.23 -999 ? O ACY C1003 >LYS^C 196 -23.94 33.62 104.27 -26.83 31.95 108.69 -25.39 32.78 106.48 2 0 21.46 -999 ? O ACY C1003 >ILE^C 197 -19.38 33.21 103.08 -18.19 34.05 103.01 -18.79 33.63 103.04 3 0 16.11 -999 ? O ACY C1003 >GLY^C 198 -20.43 29.49 100.54 -19.94 30.04 100.20 -20.18 29.77 100.37 1 0 12.25 -999 ? O ACY C1003 >PHE^C 199 -15.96 27.79 100.20 -14.59 29.60 101.83 -15.28 28.70 101.01 3 0 13.91 -999 ? O ACY C1003 >ARG^C 200 -21.58 26.85 92.35 -23.15 24.47 91.18 -22.36 25.66 91.77 2 0 -3.74 -999 ? OXT ACY C1003s >GLN^C 201 -14.96 23.36 94.16 -13.63 21.90 94.97 -14.29 22.63 94.57 2 0 11.18 -999 ? O ACY C1003 >MET?C 202 -18.05 22.28 89.53 -19.22 24.85 86.33 -18.64 23.56 87.93 2 0 -3.44 -999 ? C ACY C1003s >ALA^C 203 -16.93 18.65 89.30 -17.85 17.43 89.42 -17.39 18.04 89.36 2 0 9.61 -999 ? OXT ACY C1003 >PRO^C 204 -13.38 16.83 86.70 -14.76 17.55 88.28 -14.07 17.19 87.49 3 0 12.01 -999 ? OXT ACY C1003 >MET?C 205 -12.58 19.97 90.57 -11.10 23.18 90.28 -11.84 21.58 90.42 2 0 10.97 -999 ? O ACY C1003 >LYS^C 206 -10.19 19.04 93.38 -9.23 12.83 92.74 -9.71 15.94 93.06 2 0 19.03 -999 ? O ACY C1003 >ALA^C 207 -8.91 21.86 95.58 -9.61 23.17 95.18 -9.26 22.52 95.38 2 0 13.91 -999 ? O ACY C1003 >VAL^C 208 -7.52 22.60 99.02 -5.82 21.57 99.90 -6.67 22.09 99.46 3 0 18.84 -999 ? O ACY C1003 >TYR^C 209 -10.88 25.59 99.83 -12.09 25.36 97.32 -11.48 25.48 98.58 3 0 14.06 -999 ? O ACY C1003 >ARG^C 210 -4.15 24.52 104.95 -2.66 24.62 102.27 -3.40 24.57 103.61 2 0 23.21 -999 ? O ACY C1003 >ASP^C 211 -6.14 30.33 107.03 -4.72 29.08 107.97 -5.43 29.70 107.50 2 0 20.77 -999 ? CH3 ACY D1004 >PHE^C 212 -13.41 30.99 105.54 -15.88 32.27 105.19 -14.64 31.63 105.36 3 0 18.63 -999 ? O ACY C1003 >ALA^C 213 -11.42 34.45 107.85 -10.09 34.97 108.40 -10.75 34.71 108.13 2 0 21.40 -999 ? CH3 ACY D1004 >VAL^C 214 -13.78 37.42 107.98 -15.87 37.15 107.41 -14.82 37.29 107.70 3 0 22.65 -999 ? O ACY C1003 >HIS^C 215 -10.24 40.48 109.67 -8.72 39.20 110.32 -9.48 39.84 110.00 3 0 23.74 -999 ? CH3 ACY D1004 >GLN^C 216 -15.50 44.33 111.94 -15.87 45.67 113.55 -15.68 45.00 112.75 2 0 26.23 -999 ? CH3 ACY D1004 >ALA^C 217 -13.84 46.38 106.57 -14.58 46.29 105.25 -14.21 46.33 105.91 2 0 26.36 -999 ? O ACY C1003 >VAL^C 218 -12.65 49.76 107.82 -11.91 50.12 109.83 -12.28 49.94 108.83 3 0 31.89 -999 ? O ACY C1003 >ARG^C 219 -14.61 53.02 102.98 -16.30 55.46 102.20 -15.46 54.24 102.59 2 0 31.95 -999 ? O ACY C1003 >ARG^C 220 -6.27 52.57 104.56 -4.79 55.25 104.34 -5.53 53.91 104.45 2 0 36.30 -999 ? O ACY C1003 >SER^D -2 10.02 36.62 121.45 9.43 35.36 119.44 9.72 35.99 120.45 2 0 27.47 -999 ? O ACY D1004 >ASN^D -1 11.12 34.49 125.16 10.50 32.75 124.11 10.81 33.62 124.64 2 0 25.70 -999 ? CH3 ACY B1002 >ALA^D 0 10.38 39.15 126.51 9.31 40.24 126.41 9.84 39.70 126.46 2 0 29.00 -999 ? O ACY D1004 >MET?D 1 12.19 39.07 129.85 15.34 38.46 132.00 13.76 38.76 130.93 2 0 31.81 -999 ? CH3 ACY B1002 >TYR^D 2 7.61 39.42 131.96 5.94 41.19 130.60 6.78 40.30 131.28 3 0 27.42 -999 ? O ACY D1004 >LYS^D 3 10.69 38.33 136.59 15.47 36.14 135.62 13.08 37.23 136.11 2 0 31.47 -999 ? CH3 ACY B1002 >GLU^D 4 7.74 34.89 139.13 7.59 32.98 140.04 7.66 33.93 139.58 2 0 27.06 -999 ? O ACY D1004 >GLY^D 5 7.78 40.15 141.94 7.41 39.40 142.08 7.59 39.78 142.01 1 0 31.53 -999 ? O ACY D1004 >ALA^D 6 5.92 40.19 145.26 5.27 41.41 145.88 5.59 40.80 145.57 2 0 32.75 -999 ? O ACY D1004 >CYH^D 7 3.81 37.11 146.02 3.05 34.56 146.94 3.43 35.83 146.48 2 0 28.70 -999 ? O ACY D1004 >LEU^D 8 -0.53 38.49 144.57 -0.04 40.37 143.65 -0.29 39.43 144.11 3 0 27.52 -999 ? O ACY D1004 >TYR^D 9 -3.57 33.39 145.97 -5.42 31.32 146.38 -4.50 32.36 146.17 3 0 23.44 -999 ? O ACY D1004 >ARG^D 10 3.34 29.74 148.57 5.04 29.42 146.04 4.19 29.58 147.31 2 0 27.61 -999 ? O ACY D1004 >ASN^D 11 -3.57 27.97 147.02 -5.05 26.74 147.93 -4.31 27.35 147.48 2 0 23.07 -999 ? O ACY D1004 >PRO^D 12 0.14 25.63 150.48 -0.73 25.25 148.46 -0.30 25.44 149.47 3 0 25.52 -999 ? O3 GOL D1006 >LEU^D 13 -3.55 22.59 145.96 -4.68 23.87 144.63 -4.12 23.23 145.30 3 0 19.84 -999 ? O3 GOL D1006 >ARG^D 14 0.98 20.73 151.18 0.73 18.91 153.65 0.86 19.82 152.41 2 0 25.39 -999 ? O3 GOL D1006 >SER^D 15 -5.99 19.68 152.04 -5.76 21.16 153.96 -5.88 20.42 153.00 2 0 23.44 -999 ? O3 GOL D1006 >LYS^D 16 -9.73 20.37 151.79 -15.68 18.37 152.66 -12.70 19.37 152.23 2 0 19.08 -999 ? C1 GOL D1006 >SER^D 17 -9.33 23.58 153.79 -7.24 23.37 155.03 -8.29 23.48 154.41 2 0 24.98 -999 ? O3 GOL D1006 >ASP^D 18 -6.01 24.28 150.29 -4.34 24.18 151.58 -5.18 24.23 150.93 2 0 24.00 -999 ? O3 GOL D1006 >VAL^D 19 -10.21 25.09 148.56 -9.95 23.24 147.45 -10.08 24.16 148.01 3 0 19.80 -999 ? O3 GOL D1006 >LYS^D 20 -12.72 26.13 151.22 -11.28 27.92 156.57 -12.00 27.03 153.90 2 0 28.16 -999 ? O3 GOL D1006 >ASP^D 21 -13.98 30.48 149.73 -14.29 30.79 151.79 -14.14 30.64 150.76 2 0 26.16 -999 ? O ACY D1004 >TRP^D 22 -10.69 27.97 146.51 -8.32 26.99 143.52 -9.51 27.48 145.01 3 0 19.17 -999 ? O ACY D1004 >ARG^D 23 -18.58 30.73 143.79 -20.27 32.98 144.99 -19.43 31.85 144.39 2 0 21.78 -999 ? OXT ACY D1004 >MET?D 24 -17.29 24.25 141.49 -16.06 21.46 140.01 -16.67 22.85 140.75 2 0 13.03 -999 ? O3 GOL D1006 >GLU^D 25 -19.25 27.18 138.48 -19.02 29.02 137.45 -19.13 28.10 137.96 2 0 13.24 -999 ? OXT ACY D1004 >GLY^D 26 -20.16 21.24 136.86 -20.05 21.24 137.71 -20.11 21.24 137.29 1 0 10.91 -999 ? OXT ACY D1004 >GLY^D 27 -19.75 17.63 137.96 -19.14 18.01 137.74 -19.44 17.82 137.85 1 0 9.76 -999 ? C3 GOL D1006 >GLY^D 28 -16.19 17.69 139.24 -16.86 17.54 139.73 -16.52 17.62 139.49 1 0 9.30 -999 ? O3 GOL D1006 >GLN^D 29 -16.31 13.32 141.42 -16.30 11.19 141.50 -16.30 12.25 141.46 2 0 5.80 -999 ? C1 GOL D1006 >ILE^D 30 -12.75 17.97 145.37 -12.63 19.35 145.59 -12.69 18.66 145.48 3 0 13.66 -999 ? O3 GOL D1006 >SER^D 31 -9.99 14.48 146.51 -9.07 12.24 146.63 -9.53 13.36 146.57 2 0 12.52 -999 ? O3 GOL D1006 >PHE^D 32 -7.32 17.52 149.12 -8.19 20.00 148.17 -7.76 18.76 148.64 3 0 17.38 -999 ? O3 GOL D1006 >ASP^D 33 -5.26 10.62 147.48 -7.14 9.73 147.82 -6.20 10.17 147.65 2 0 14.14 -999 ? O3 GOL D1006 >ASP^D 34 -0.65 11.73 147.69 -0.77 9.64 147.36 -0.71 10.68 147.52 2 0 17.97 -999 ? O3 GOL D1006 >HIS^D 35 -0.89 15.33 152.54 -1.32 14.57 154.44 -1.11 14.95 153.49 3 0 22.94 -999 ? O3 GOL D1006 >SER^D 36 -2.50 17.03 146.72 -1.88 15.01 145.55 -2.19 16.02 146.14 2 0 16.96 -999 ? O3 GOL D1006 >LEU^D 37 -5.88 19.60 144.34 -7.87 20.36 143.90 -6.87 19.98 144.12 3 0 15.58 -999 ? O3 GOL D1006 >HIS^D 38 -5.86 13.31 143.65 -4.06 12.31 144.07 -4.96 12.81 143.86 3 0 13.00 -999 ? O3 GOL D1006 >LEU^D 39 -9.55 17.74 139.42 -9.96 19.65 140.33 -9.75 18.70 139.87 3 0 11.32 -999 ? O3 GOL D1006 >SER^D 40 -11.95 13.83 138.53 -12.55 12.54 140.49 -12.25 13.19 139.51 2 0 6.10 -999 ? O3 GOL D1006 >HIS^D 41 -14.60 14.75 135.16 -13.36 16.28 134.42 -13.98 15.52 134.79 3 0 -6.33 -999 ? O3 GOL D1006s >VAL^D 42 -18.81 12.04 138.34 -20.06 13.63 139.17 -19.44 12.83 138.76 3 0 5.84 -999 ? C1 GOL D1006 >GLN^D 43 -22.09 10.97 135.15 -24.00 11.23 134.25 -23.05 11.10 134.70 2 0 -7.09 -999 ? O2 GOL D1006s >ASP^D 44 -18.09 9.51 130.38 -16.89 7.82 130.81 -17.49 8.66 130.60 2 0 -3.67 -999 ? O2 GOL D1006s >GLU^D 45 -20.08 12.88 127.94 -18.17 12.93 127.02 -19.13 12.90 127.48 2 0 8.85 -999 ? O2 GOL D1006 >ALA^D 46 -19.45 15.88 133.41 -19.62 15.19 134.76 -19.53 15.53 134.09 2 0 7.10 -999 ? C3 GOL D1006 >HIS^D 47 -17.25 18.37 129.88 -17.29 16.85 128.44 -17.27 17.61 129.16 3 0 4.93 -999 ? OXT ACY D1004 >PHE^D 48 -15.09 20.40 136.66 -12.49 19.52 137.25 -13.79 19.96 136.95 3 0 10.34 -999 ? O ACY D1004 >VAL^D 49 -14.75 24.73 135.87 -14.73 26.44 134.53 -14.74 25.59 135.20 3 0 8.83 -999 ? O ACY D1004 >PHE^D 50 -12.54 23.69 141.43 -12.40 23.38 144.20 -12.47 23.54 142.82 3 0 15.94 -999 ? O ACY D1004 >TRP^D 51 -15.67 29.13 138.38 -13.71 31.11 135.61 -14.69 30.12 136.99 3 0 12.58 -999 ? O ACY D1004 >CYH^D 52 -10.53 30.27 142.87 -8.31 31.71 143.83 -9.42 30.99 143.35 2 0 19.92 -999 ? O ACY D1004 >PRO^D 53 -12.01 32.11 146.63 -12.19 32.46 144.43 -12.10 32.28 145.53 3 0 21.01 -999 ? O ACY D1004 >GLU^D 54 -8.45 34.99 146.40 -9.44 36.15 147.85 -8.95 35.57 147.12 2 0 25.26 -999 ? O ACY D1004 >THR^D 55 -9.93 38.60 141.94 -11.30 40.15 141.35 -10.61 39.38 141.65 2 0 22.83 -999 ? O ACY D1004 >PHE^D 56 -5.56 36.56 141.08 -5.63 34.37 142.83 -5.60 35.46 141.95 3 0 21.36 -999 ? O ACY D1004 >PRO^D 57 -3.16 41.98 140.63 -5.06 41.52 139.56 -4.11 41.75 140.10 3 0 25.13 -999 ? O ACY D1004 >ASP^D 58 -3.80 43.59 134.68 -3.31 43.13 132.69 -3.55 43.36 133.69 2 0 23.72 -999 ? O ACY D1004 >GLY^D 59 0.32 42.10 135.45 -0.19 41.56 135.81 0.06 41.83 135.63 1 0 25.48 -999 ? O ACY D1004 >ILE^D 60 -0.46 38.19 137.73 -1.88 38.18 137.95 -1.17 38.18 137.84 3 0 22.77 -999 ? O ACY D1004 >ILE^D 61 4.25 35.51 136.91 5.61 35.41 136.36 4.93 35.46 136.64 3 0 24.63 -999 ? O ACY D1004 >VAL^D 62 0.71 32.37 137.54 -1.46 32.33 137.38 -0.37 32.35 137.46 3 0 19.58 -999 ? O ACY D1004 >THR^D 63 2.39 29.08 138.43 4.21 29.96 139.18 3.30 29.52 138.80 2 0 22.91 -999 ? O ACY D1004 >TRP^D 64 -1.18 23.98 137.44 -1.25 26.94 134.83 -1.22 25.46 136.14 3 0 15.76 -999 ? O ACY D1004 >ASP^D 65 2.98 21.23 140.61 4.96 21.81 141.03 3.97 21.52 140.82 2 0 23.39 -999 ? O ACY D1004 >PHE^D 66 -0.83 19.57 134.84 -2.55 18.08 133.19 -1.69 18.83 134.01 3 0 14.44 -999 ? O ACY D1004 >SER^D 67 0.26 15.88 136.79 1.55 15.76 138.87 0.91 15.82 137.83 2 0 17.55 -999 ? O3 GOL D1006 >PRO^D 68 0.09 14.27 132.70 -1.28 14.47 134.45 -0.60 14.37 133.58 3 0 14.92 -999 ? O3 GOL D1006 >ILE^D 69 -3.78 10.85 137.02 -2.72 10.44 137.91 -3.25 10.65 137.46 3 0 11.42 -999 ? O3 GOL D1006 >GLU^D 70 -7.32 7.53 133.34 -8.43 6.28 134.63 -7.87 6.90 133.99 2 0 6.81 -999 ? O3 GOL D1006 >GLN^D 71 -5.32 9.32 128.05 -3.83 9.79 126.61 -4.58 9.55 127.33 2 0 14.00 -999 ? O3 GOL D1006 >PRO^D 72 -10.10 9.00 126.47 -8.99 10.16 128.01 -9.55 9.58 127.24 3 0 9.79 -999 ? O3 GOL D1006 >GLY^D 73 -9.53 14.32 128.92 -9.02 14.35 128.25 -9.27 14.33 128.58 1 0 9.48 -999 ? O ACY D1004 >LEU^D 74 -9.40 18.56 127.35 -9.50 20.52 126.42 -9.45 19.54 126.89 3 0 5.24 -999 ? O ACY D1004 >CYH^D 75 -7.39 20.67 130.89 -6.24 18.83 132.65 -6.81 19.75 131.77 2 0 10.12 -999 ? O ACY D1004 >MET?D 76 -7.80 24.42 130.62 -11.01 26.20 128.38 -9.40 25.31 129.50 2 0 -4.72 -999 ? O ACY D1004s >LEU^D 77 -5.49 27.80 133.09 -4.77 28.65 134.94 -5.13 28.23 134.01 3 0 12.45 -999 ? O ACY D1004 >PHE^D 78 -11.65 29.72 132.20 -13.36 28.49 130.34 -12.50 29.11 131.27 3 0 7.90 -999 ? O ACY D1004 >PHE^D 79 -5.67 33.70 132.34 -4.38 33.43 129.85 -5.02 33.57 131.10 3 0 14.59 -999 ? O ACY D1004 >ALA^D 80 -8.78 37.54 133.67 -8.05 38.11 132.45 -8.41 37.83 133.06 2 0 17.40 -999 ? O ACY D1004 >ALA^D 81 -12.38 36.33 133.96 -12.70 34.88 134.28 -12.54 35.60 134.12 2 0 14.33 -999 ? O ACY D1004 >ALA^D 82 -15.19 38.78 134.77 -14.53 40.14 135.00 -14.86 39.46 134.88 2 0 19.31 -999 ? O ACY D1004 >GLY^D 83 -18.66 39.77 133.61 -17.90 40.13 133.43 -18.28 39.95 133.52 1 0 19.07 -999 ? O ACY D1004 >ILE^D 84 -19.88 41.15 129.07 -20.98 40.42 128.50 -20.43 40.78 128.79 3 0 19.47 -999 ? O ACY D1004 >ARG^D 85 -23.55 45.29 131.69 -26.46 45.58 130.76 -25.00 45.44 131.22 2 0 26.38 -999 ? OXT ACY D1004 >GLY^D 86 -16.88 44.30 134.49 -17.59 43.95 134.63 -17.24 44.13 134.56 1 0 23.19 -999 ? O ACY D1004 >GLU^D 87 -21.38 42.98 136.29 -21.66 42.57 134.24 -21.52 42.78 135.27 2 0 22.70 -999 ? O ACY D1004 >ASP^D 88 -17.70 40.24 141.18 -16.70 38.68 142.19 -17.20 39.46 141.68 2 0 22.35 -999 ? O ACY D1004 >LEU^D 89 -16.42 35.77 138.00 -15.99 34.50 136.31 -16.21 35.13 137.15 3 0 16.35 -999 ? O ACY D1004 >PHE^D 90 -18.10 34.02 141.84 -16.03 32.33 141.03 -17.07 33.17 141.43 3 0 18.24 -999 ? O ACY D1004 >ASP^D 91 -22.09 39.81 140.11 -23.49 41.33 140.59 -22.79 40.57 140.35 2 0 25.11 -999 ? OXT ACY D1004 >PRO^D 92 -25.67 37.89 143.51 -25.25 37.64 141.35 -25.46 37.76 142.43 3 0 24.32 -999 ? OXT ACY D1004 >SER^D 93 -26.79 39.31 138.11 -25.10 41.04 137.74 -25.95 40.18 137.92 2 0 24.01 -999 ? OXT ACY D1004 >LEU^D 94 -23.28 36.71 136.03 -21.74 38.11 135.43 -22.51 37.41 135.73 3 0 19.19 -999 ? OXT ACY D1004 >ARG^D 95 -26.80 35.05 130.59 -26.20 33.95 127.80 -26.50 34.50 129.20 2 0 16.03 -999 ? OXT ACY D1004 >LYS^D 96 -25.94 30.56 135.95 -30.81 28.13 139.20 -28.38 29.35 137.57 2 0 20.42 -999 ? OXT ACY D1004 >ARG^D 97 -20.22 31.12 134.25 -19.73 32.88 136.72 -19.97 32.00 135.48 2 0 15.37 -999 ? OXT ACY D1004 >THR^D 98 -22.82 24.65 135.05 -24.82 24.36 134.30 -23.82 24.50 134.68 2 0 11.94 -999 ? OXT ACY D1004 >GLY^D 99 -19.52 23.77 133.40 -20.17 23.99 132.95 -19.84 23.88 133.18 1 0 7.77 -999 ? OXT ACY D1004 >THR^D 100 -21.06 23.75 129.91 -23.06 23.22 129.32 -22.06 23.48 129.62 2 0 7.75 -999 ? OXT ACY D1004 >TYR^D 101 -16.37 25.24 126.18 -13.86 26.34 125.60 -15.12 25.79 125.89 3 0 -3.65 -999 ? O ACY D1004s >PRO^D 102 -21.54 25.87 124.49 -20.46 27.15 125.95 -21.00 26.51 125.22 3 0 7.20 -999 ? OXT ACY D1004 >GLU^D 103 -23.11 27.58 130.06 -23.47 26.46 131.82 -23.29 27.02 130.94 2 0 10.24 -999 ? OXT ACY D1004 >TYR^D 104 -17.40 28.79 130.97 -18.40 27.57 133.29 -17.90 28.18 132.13 3 0 8.57 -999 ? OXT ACY D1004 >HIS^D 105 -17.19 29.37 124.10 -18.40 27.97 123.11 -17.79 28.67 123.60 3 0 7.48 -999 ? CH3 ACY D1004 >SER^D 106 -20.54 32.59 124.42 -20.10 31.35 122.37 -20.32 31.97 123.39 2 0 11.11 -999 ? CH3 ACY D1004 >GLY^D 107 -22.26 33.79 127.59 -21.73 34.33 127.26 -21.99 34.06 127.42 1 0 13.66 -999 ? OXT ACY D1004 >ASP^D 108 -23.37 37.37 130.51 -23.54 36.23 132.27 -23.45 36.80 131.39 2 0 17.27 -999 ? OXT ACY D1004 >ILE^D 109 -18.11 35.72 131.74 -18.19 34.44 132.33 -18.15 35.08 132.03 3 0 14.19 -999 ? O ACY D1004 >ASN^D 110 -14.70 39.15 129.07 -15.91 40.29 127.74 -15.31 39.72 128.41 2 0 17.84 -999 ? O ACY D1004 >ALA^D 111 -12.00 35.67 129.89 -12.53 34.53 130.75 -12.26 35.10 130.32 2 0 12.57 -999 ? O ACY D1004 >LEU^D 112 -7.44 34.95 128.65 -6.70 36.67 127.56 -7.07 35.81 128.10 3 0 14.83 -999 ? O ACY D1004 >HIS^D 113 -10.83 30.25 127.34 -12.23 30.67 125.84 -11.53 30.46 126.59 3 0 8.17 -999 ? O ACY D1004 >LEU^D 114 -4.18 28.86 128.24 -2.18 28.32 127.63 -3.18 28.59 127.93 3 0 12.15 -999 ? O ACY D1004 >SER^D 115 -6.00 24.63 127.09 -6.75 24.52 124.78 -6.37 24.58 125.94 2 0 7.54 -999 ? O ACY D1004 >TYR^D 116 -2.61 22.65 129.98 -3.37 22.74 132.67 -2.99 22.70 131.33 3 0 11.58 -999 ? O ACY D1004 >PHE^D 117 -3.19 16.29 129.10 -3.16 13.47 129.15 -3.17 14.88 129.13 3 0 13.24 -999 ? O ACY D1004 >ARG^D 118 -5.67 21.93 123.11 -7.33 21.19 120.63 -6.50 21.56 121.87 2 0 8.42 -999 ? CH3 ACY D1004 >ARG^D 119 -3.37 14.80 124.40 -0.55 15.33 125.50 -1.96 15.06 124.95 2 0 15.11 -999 ? O ACY D1004 >LYS^D 120 -10.34 14.38 124.84 -15.16 12.86 127.00 -12.75 13.62 125.92 2 0 8.73 -999 ? C3 GOL D1006 >TYR^D 121 -13.01 15.13 121.10 -15.26 16.06 122.48 -14.13 15.60 121.79 3 0 7.12 -999 ? CH3 ACY D1004 >ALA^D 122 -9.10 11.48 118.64 -9.74 10.45 117.73 -9.42 10.96 118.19 2 0 14.41 -999 ? CH3 ACY D1004 >GLU^D 123 -9.64 16.29 114.88 -11.36 17.44 114.48 -10.50 16.87 114.68 2 0 11.76 -999 ? CH3 ACY D1004 >GLU^D 124 -8.90 17.57 120.47 -9.90 18.06 122.27 -9.40 17.81 121.37 2 0 6.65 -999 ? CH3 ACY D1004 >ARG^D 125 -6.25 10.74 122.82 -9.17 10.00 122.23 -7.71 10.37 122.52 2 0 13.43 -999 ? CH3 ACY D1004 >ALA^D 126 -3.57 13.15 116.72 -4.51 12.95 115.54 -4.04 13.05 116.13 2 0 16.44 -999 ? CH3 ACY D1004 >PHE^D 127 -1.26 18.38 115.18 0.70 20.20 114.33 -0.28 19.29 114.76 3 0 17.71 -999 ? CH3 ACY D1004 >ARG^D 128 -0.15 14.37 121.88 0.02 11.37 122.35 -0.07 12.87 122.12 2 0 18.24 -999 ? CH3 ACY D1004 >THR^D 129 -1.14 21.45 120.96 -2.16 21.89 119.11 -1.65 21.67 120.03 2 0 13.68 -999 ? CH3 ACY D1004 >CYH^D 130 -1.94 24.02 123.64 -0.04 23.23 125.54 -0.99 23.63 124.59 2 0 13.76 -999 ? O ACY D1004 >ASN^D 131 -5.73 26.13 121.83 -5.39 24.60 120.37 -5.56 25.36 121.10 2 0 10.54 -999 ? CH3 ACY D1004 >LEU^D 132 -3.97 31.24 123.90 -3.97 32.93 125.26 -3.97 32.09 124.58 3 0 13.80 -999 ? O ACY D1004 >ARG^D 133 -10.36 29.42 121.32 -11.18 27.93 118.76 -10.77 28.67 120.04 2 0 9.13 -999 ? CH3 ACY D1004 >LYS^D 134 -10.22 34.89 124.16 -9.47 41.18 123.67 -9.84 38.04 123.92 2 0 19.34 -999 ? O ACY D1004 >SER^D 135 -13.93 35.27 124.97 -14.29 32.87 124.86 -14.11 34.07 124.92 2 0 10.49 -999 ? O ACY D1004 >ARG^D 136 -20.41 37.39 124.35 -22.05 35.91 122.22 -21.23 36.65 123.28 2 0 15.99 -999 ? CH3 ACY D1004 >GLY^D 137 -16.28 35.12 121.19 -16.07 34.55 121.69 -16.18 34.83 121.44 1 0 13.70 -999 ? CH3 ACY D1004 >PHE^D 138 -14.78 29.41 121.01 -13.83 26.78 121.11 -14.31 28.10 121.06 3 0 7.16 -999 ? CH3 ACY D1004 >HIS^D 139 -12.45 35.84 119.25 -14.17 36.92 118.73 -13.31 36.38 118.99 3 0 15.56 -999 ? CH3 ACY D1004 >LEU^D 140 -8.19 30.34 117.79 -6.73 28.74 117.89 -7.46 29.54 117.84 3 0 12.50 -999 ? CH3 ACY D1004 >ALA^D 141 -5.54 33.89 119.64 -5.53 34.68 120.94 -5.54 34.28 120.29 2 0 15.78 -999 ? O ACY D1004 >ALA^D 142 -2.44 31.67 119.69 -1.43 32.34 120.63 -1.94 32.01 120.16 2 0 16.90 -999 ? O ACY D1004 >MET?D 143 -1.31 28.06 119.56 -3.02 25.29 116.78 -2.17 26.67 118.17 2 0 14.46 -999 ? CH3 ACY D1004 >GLY^D 144 1.79 25.97 120.19 1.10 25.49 120.33 1.44 25.73 120.26 1 0 17.24 -999 ? O ACY D1004 >ALA^D 145 2.86 22.32 120.29 4.09 21.72 119.61 3.47 22.02 119.95 2 0 19.27 -999 ? O ACY D1004 >ASP^D 146 0.86 20.03 123.93 0.56 19.55 125.97 0.71 19.79 124.95 2 0 14.62 -999 ? O ACY D1004 >PRO^D 147 5.69 20.60 126.40 4.82 19.17 124.92 5.25 19.89 125.66 3 0 19.20 -999 ? O ACY D1004 >LEU^D 148 1.91 17.44 128.35 1.76 18.83 130.02 1.83 18.13 129.18 3 0 16.32 -999 ? O ACY D1004 >PRO^D 149 4.44 12.92 129.15 3.31 13.78 127.43 3.87 13.35 128.29 3 0 19.91 -999 ? O ACY D1004 >SER^D 150 0.41 10.60 127.71 1.28 8.82 126.31 0.84 9.71 127.01 2 0 18.33 -999 ? O3 GOL D1006 >PRO^D 151 -2.08 10.07 131.27 0.03 9.66 130.69 -1.02 9.87 130.98 3 0 14.25 -999 ? O3 GOL D1006 >ASP^D 152 1.76 5.21 129.54 1.82 6.07 127.61 1.79 5.64 128.57 2 0 18.46 -999 ? O3 GOL D1006 >ASP^D 153 5.65 8.46 128.46 5.71 6.77 127.20 5.68 7.62 127.83 2 0 18.00 -999 ? CH3 ACY B1002 >ALA^D 154 4.83 11.03 132.37 3.50 11.46 132.99 4.16 11.25 132.68 2 0 18.29 -999 ? O3 GOL D1006 >ASP^D 155 8.94 12.47 134.18 10.44 12.72 135.66 9.69 12.60 134.92 2 0 20.08 -999 ? CH3 ACY B1002 >SER^D 156 5.18 14.33 136.86 3.07 13.71 135.84 4.12 14.02 136.35 2 0 18.07 -999 ? O3 GOL D1006 >PRO^D 157 5.37 17.74 140.13 5.15 16.40 138.36 5.26 17.07 139.25 3 0 21.49 -999 ? O3 GOL D1006 >TYR^D 158 4.93 18.00 133.31 5.67 15.49 132.31 5.30 16.75 132.81 3 0 20.73 -999 ? O ACY D1004 >ARG^D 159 7.22 23.92 138.95 9.23 23.74 141.28 8.22 23.83 140.11 2 0 27.07 -999 ? O ACY D1004 >MET?D 160 3.41 25.43 134.45 2.27 22.50 133.21 2.84 23.97 133.83 2 0 17.16 -999 ? O ACY D1004 >LYS^D 161 4.02 29.18 134.14 9.13 31.25 136.35 6.57 30.22 135.24 2 0 26.16 -999 ? O ACY D1004 >LEU^D 162 0.22 31.51 132.82 -1.43 32.08 131.53 -0.60 31.79 132.17 3 0 16.84 -999 ? O ACY D1004 >ILE^D 163 3.73 36.04 131.53 5.04 36.63 131.58 4.38 36.34 131.56 3 0 23.18 -999 ? O ACY D1004 >LYS^D 164 -0.47 38.00 131.83 -4.15 41.01 130.83 -2.31 39.51 131.33 2 0 21.11 -999 ? O ACY D1004 >ASP^D 165 1.96 41.84 131.42 2.58 43.77 131.97 2.27 42.81 131.70 2 0 27.18 -999 ? O ACY D1004 >LYS^D 166 -2.17 43.79 129.68 -0.44 47.98 132.61 -1.30 45.89 131.14 2 0 29.19 -999 ? O ACY D1004 >GLY^D 167 -2.14 42.67 126.05 -1.61 42.44 126.59 -1.88 42.55 126.32 1 0 23.18 -999 ? O ACY D1004 >TYR^D 168 3.26 39.74 126.76 5.31 37.90 126.31 4.29 38.82 126.53 3 0 24.23 -999 ? O ACY D1004 >VAL^D 169 0.42 36.53 127.34 -1.58 35.63 127.42 -0.58 36.08 127.38 3 0 18.82 -999 ? O ACY D1004 >HIS^D 170 5.76 33.71 127.50 7.37 32.41 127.16 6.57 33.06 127.33 3 0 22.82 -999 ? O ACY D1004 >PHE^D 171 1.42 28.27 128.61 0.68 25.83 129.77 1.05 27.05 129.19 3 0 15.57 -999 ? O ACY D1004 >SER^D 172 5.79 27.78 129.29 7.08 28.75 131.12 6.44 28.26 130.21 2 0 22.08 -999 ? O ACY D1004 >ILE^D 173 5.28 23.13 129.83 4.16 22.23 129.68 4.72 22.68 129.75 3 0 18.64 -999 ? O ACY D1004 >ASN^D 174 9.47 21.74 131.98 8.62 20.22 133.23 9.04 20.98 132.60 2 0 21.64 -999 ? CH3 ACY B1002 >GLY^D 175 10.73 26.43 131.27 10.29 26.00 130.77 10.51 26.22 131.02 1 0 23.07 -999 ? CH3 ACY B1002 >LEU^D 176 9.95 24.28 127.00 10.32 23.65 124.96 10.13 23.97 125.98 3 0 19.22 -999 ? CH3 ACY B1002 >PRO^D 177 10.27 29.61 125.72 8.73 28.05 126.09 9.50 28.83 125.91 3 0 23.29 -999 ? CH3 ACY B1002 >ILE^D 178 3.89 26.42 125.31 4.11 25.03 125.03 4.00 25.72 125.17 3 0 18.07 -999 ? O ACY D1004 >LEU^D 179 1.72 29.66 122.71 -0.10 29.87 123.89 0.81 29.76 123.30 3 0 16.60 -999 ? O ACY D1004 >GLU^D 180 5.08 34.70 122.26 6.84 35.80 122.64 5.96 35.25 122.45 2 0 24.80 -999 ? O ACY D1004 >TRP^D 181 -1.97 36.90 120.17 -5.05 38.01 122.35 -3.51 37.45 121.26 3 0 18.90 -999 ? O ACY D1004 >MET?D 182 0.15 40.31 122.11 1.23 43.09 123.79 0.69 41.70 122.95 2 0 25.56 -999 ? O ACY D1004 >ASP^D 183 -4.43 41.28 123.22 -6.44 41.68 122.73 -5.43 41.48 122.98 2 0 20.85 -999 ? O ACY D1004 >ASP^D 184 -3.48 44.86 118.57 -5.09 44.03 117.47 -4.28 44.44 118.02 2 0 24.97 -999 ? O ACY D1004 >GLY^D 185 -6.99 45.58 121.65 -6.90 45.46 120.87 -6.95 45.52 121.26 1 0 24.52 -999 ? O ACY D1004 >SER^D 186 -8.72 45.96 118.28 -6.93 46.60 116.77 -7.83 46.28 117.52 2 0 26.94 -999 ? O ACY D1004 >THR^D 187 -8.81 42.47 116.77 -7.20 41.34 115.88 -8.00 41.91 116.33 2 0 22.54 -999 ? CH3 ACY D1004 >TYR^D 188 -9.63 38.57 118.93 -8.27 36.87 117.15 -8.95 37.72 118.04 3 0 18.01 -999 ? CH3 ACY D1004 >GLY^D 189 -12.17 43.73 121.40 -11.39 43.54 121.36 -11.78 43.64 121.38 1 0 21.90 -999 ? O ACY D1004 >PRO^D 190 -12.64 46.77 124.42 -11.05 45.30 123.86 -11.85 46.03 124.14 3 0 23.68 -999 ? O ACY D1004 >VAL^D 191 -7.66 43.98 126.18 -5.49 44.26 126.20 -6.57 44.12 126.19 3 0 22.69 -999 ? O ACY D1004 >LEU^D 192 -9.18 40.59 129.33 -11.08 39.92 128.52 -10.13 40.25 128.92 3 0 18.12 -999 ? O ACY D1004 >THR^D 193 -7.12 42.98 132.61 -7.78 45.05 132.64 -7.45 44.01 132.63 2 0 23.90 -999 ? O ACY D1004 >LYS^D 194 -8.09 41.73 136.09 -11.73 45.84 139.34 -9.91 43.78 137.72 2 0 26.41 -999 ? O ACY D1004 >GLY^D 195 -10.33 38.80 137.02 -9.65 38.67 137.41 -9.99 38.74 137.22 1 0 19.37 -999 ? O ACY D1004 >LYS^D 196 -10.74 35.31 138.46 -13.68 37.49 142.61 -12.21 36.40 140.54 2 0 21.61 -999 ? O ACY D1004 >ILE^D 197 -7.18 32.18 138.15 -5.74 32.15 137.96 -6.46 32.16 138.05 3 0 16.34 -999 ? O ACY D1004 >GLY^D 198 -10.27 28.88 137.14 -9.59 28.90 136.69 -9.93 28.89 136.92 1 0 12.45 -999 ? O ACY D1004 >PHE^D 199 -7.46 25.09 138.14 -5.10 26.32 139.02 -6.28 25.71 138.58 3 0 14.14 -999 ? O ACY D1004 >ARG^D 200 -13.40 24.12 130.54 -16.14 22.73 130.32 -14.77 23.42 130.43 2 0 -3.61 -999 ? OXT ACY D1004s >GLN^D 201 -9.70 18.97 134.69 -9.15 17.46 136.10 -9.43 18.22 135.40 2 0 9.76 -999 ? O3 GOL D1006 >MET?D 202 -13.28 17.82 130.28 -13.28 19.04 126.18 -13.28 18.43 128.23 2 0 -3.42 -999 ? C ACY D1004s >ALA^D 203 -14.32 14.42 131.63 -15.72 14.07 132.13 -15.02 14.24 131.88 2 0 5.54 -999 ? C3 GOL D1006 >PRO^D 204 -12.72 10.08 130.52 -13.26 12.02 131.45 -12.99 11.05 130.98 3 0 5.09 -999 ? C3 GOL D1006 >MET?D 205 -9.87 13.57 132.85 -6.98 15.13 131.55 -8.43 14.35 132.20 2 0 10.37 -999 ? O3 GOL D1006 >LYS^D 206 -8.03 12.72 136.07 -10.74 7.77 138.77 -9.39 10.24 137.42 2 0 5.03 -999 ? O3 GOL D1006 >ALA^D 207 -5.26 15.10 137.16 -5.24 16.30 136.22 -5.25 15.70 136.69 2 0 11.60 -999 ? O3 GOL D1006 >VAL^D 208 -3.36 16.30 140.22 -2.44 14.92 141.64 -2.90 15.61 140.93 3 0 14.17 -999 ? O3 GOL D1006 >TYR^D 209 -4.42 20.68 139.48 -5.82 20.20 137.11 -5.12 20.44 138.30 3 0 14.39 -999 ? O ACY D1004 >ARG^D 210 1.60 19.11 146.00 2.66 17.57 148.42 2.13 18.34 147.21 2 0 22.86 -999 ? O3 GOL D1006 >ASP^D 211 2.88 24.51 144.60 3.57 23.22 146.14 3.22 23.86 145.37 2 0 25.05 -999 ? O3 GOL D1006 >PHE^D 212 -3.11 28.22 142.16 -4.59 30.29 140.98 -3.85 29.26 141.57 3 0 18.84 -999 ? O ACY D1004 >ALA^D 213 0.68 30.75 143.12 2.11 30.68 143.62 1.40 30.72 143.37 2 0 24.36 -999 ? O ACY D1004 >VAL^D 214 0.33 34.27 141.72 -1.63 34.97 141.06 -0.65 34.62 141.39 3 0 22.87 -999 ? O ACY D1004 >HIS^D 215 5.02 35.28 142.68 5.49 33.70 143.98 5.26 34.49 143.33 3 0 27.73 -999 ? O ACY D1004 >GLN^D 216 3.09 42.06 142.24 1.33 42.95 141.43 2.21 42.50 141.84 2 0 29.15 -999 ? O ACY D1004 >ALA^D 217 4.80 40.37 136.82 3.92 40.21 135.58 4.36 40.29 136.20 2 0 26.37 -999 ? O ACY D1004 >VAL^D 218 7.93 42.49 136.50 9.22 43.03 138.17 8.58 42.76 137.34 3 0 31.80 -999 ? O ACY D1004 >ARG^D 219 7.24 45.09 129.68 5.95 47.79 129.05 6.60 46.44 129.37 2 0 32.02 -999 ? O ACY D1004 >ARG^D 220 14.17 43.48 134.80 15.69 41.77 136.85 14.93 42.63 135.83 2 0 36.46 -999 ? O ACY D1004