REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 19-SEP-07 2RCD COMPND UNCHARACTERIZED PROTEIN; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PECTOBACTERIUM ATROSEPTICUM SCRI1043; SOURCE 3 ORGANISM_TAXID: 218491; SOURCE 4 STRAIN: SCRI 1043; SOURCE 5 ATCC: BAA-672; SOURCE 6 GENE: YP_051588.1, ECA3500; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 8 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 11 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 87 8 HET MSE A 106 8 HET MSE A 112 8 HET MSE A 126 8 HET MSE B 1 8 HET MSE B 87 8 HET MSE B 106 8 HET MSE B 112 8 HET MSE B 126 8 HET MSE C 1 8 HET MSE C 87 16 HET MSE C 106 8 HET MSE C 112 8 HET MSE C 126 8 HET MSE D 1 8 HET MSE D 87 13 HET MSE D 106 8 HET MSE D 112 8 HET MSE D 126 8 HET CL A 129 1 HET CL B 129 1 HET CL C 129 1 HET CL D 129 1 SITE 1 AC1 3 ILE B 56 GLU B 57 HOH B 145 SITE 1 AC2 4 GLY A 55 ILE A 56 GLU A 57 HOH A 147 SITE 1 AC3 3 GLY C 55 ILE C 56 GLU C 57 SITE 1 AC4 3 GLY D 55 ILE D 56 GLU D 57 >GLY.A 0 110.86 69.25 -68.82 110.93 68.50 -69.21 110.90 68.88 -69.02 1 0 22.19 -999 ? CL CL B 129 >MET?A 1 109.00 69.38 -72.13 108.17 66.66 -73.76 108.59 68.02 -72.94 2 0 19.29 -999 ? CL CL B 129 >LEU~A 2 111.94 71.83 -74.97 113.51 72.59 -73.56 112.73 72.21 -74.26 3 0 20.51 -999 ? CL CL B 129 >PRO~A 3 109.91 75.03 -77.36 108.89 73.05 -76.98 109.40 74.04 -77.17 3 0 16.22 -999 ? CL CL B 129 >ASP~A 5 110.30 67.66 -76.72 112.26 68.26 -76.10 111.28 67.96 -76.41 2 0 21.13 -999 ? CL CL B 129 >VAL~A 6 106.31 67.74 -79.30 104.57 68.87 -78.60 105.44 68.31 -78.95 3 0 15.07 -999 ? CL CL B 129 >ASN.A 7 104.28 66.29 -83.02 102.35 66.19 -82.19 103.31 66.24 -82.61 2 0 14.61 -999 ? CL CL B 129 >GLN~A 8 110.35 64.83 -81.71 111.71 64.48 -80.10 111.03 64.65 -80.91 2 0 22.31 -999 ? CL CL B 129 >ALA~A 9 107.68 62.21 -86.60 108.32 62.45 -87.96 108.00 62.33 -87.28 2 0 22.52 -999 ? CL CL B 129 >VAL~A 11 107.41 58.83 -82.13 107.96 59.71 -80.17 107.68 59.27 -81.15 3 0 23.23 -999 ? CL CL B 129 >LEU~A 12 103.86 61.33 -84.29 102.04 62.51 -84.28 102.95 61.92 -84.29 3 0 18.85 -999 ? CL CL B 129 >ALA~A 13 104.12 57.17 -86.31 105.19 56.89 -87.32 104.66 57.03 -86.82 2 0 24.93 -999 ? CL CL B 129 >ASP~A 14 105.70 54.30 -82.61 107.63 54.15 -83.44 106.67 54.22 -83.02 2 0 27.67 -999 ? CL CL B 129 >VAL~A 15 101.87 55.80 -81.42 101.82 57.45 -79.99 101.85 56.63 -80.70 3 0 22.78 -999 ? CL CL B 129 >THR~A 16 99.47 56.28 -84.34 99.11 57.82 -85.77 99.29 57.05 -85.06 2 0 21.54 -999 ? CL CL B 129 >ALA~A 17 99.77 52.72 -85.63 101.05 52.01 -86.05 100.41 52.37 -85.84 2 0 27.05 -999 ? CL CL A 129 >ALA~A 18 99.18 51.59 -82.01 100.04 51.92 -80.81 99.61 51.76 -81.41 2 0 21.90 -999 ? CL CL A 129 >PHE~A 19 94.66 55.86 -82.15 92.12 57.02 -82.33 93.39 56.44 -82.24 3 0 21.66 -999 ? CL CL B 129 >TYR~A 20 94.54 54.15 -86.74 93.79 56.81 -87.24 94.16 55.48 -86.99 3 0 23.51 -999 ? CL CL B 129 >ARG~A 21 98.35 46.51 -82.89 98.57 44.40 -80.63 98.46 45.46 -81.76 2 0 20.44 -999 ? CL CL A 129 >TYR~A 22 92.72 50.62 -78.45 90.87 50.50 -76.41 91.80 50.56 -77.43 3 0 17.56 -999 ? CL CL A 129 >GLU~A 23 89.42 52.54 -84.47 88.08 53.22 -82.95 88.75 52.88 -83.71 2 0 24.22 -999 ? CL CL A 129 >LYS~A 24 90.40 47.78 -84.76 92.62 43.20 -88.57 91.51 45.49 -86.67 2 0 27.96 -999 ? CL CL A 129 >ALA~A 25 90.53 45.57 -81.64 91.65 45.42 -80.63 91.09 45.49 -81.13 2 0 20.03 -999 ? CL CL A 129 >LEU~A 26 87.88 49.17 -79.75 86.71 50.33 -78.46 87.30 49.75 -79.10 3 0 19.99 -999 ? CL CL A 129 >THR~A 27 85.32 47.55 -82.88 85.94 49.08 -84.30 85.63 48.32 -83.59 2 0 25.15 -999 ? CL CL A 129 >GLY~A 28 85.98 43.81 -83.42 85.99 44.13 -82.66 85.99 43.97 -83.04 1 0 24.11 -999 ? CL CL A 129 >ASN.A 29 84.48 42.44 -79.38 84.07 42.43 -77.31 84.28 42.44 -78.35 2 0 19.56 -999 ? CL CL A 129 >ASP~A 30 90.38 41.71 -80.87 92.04 40.39 -80.79 91.21 41.05 -80.83 2 0 20.80 -999 ? CL CL A 129 >VAL~A 31 89.54 41.41 -75.94 88.06 40.83 -74.41 88.80 41.12 -75.17 3 0 15.97 -999 ? CL CL A 129 >ALA~A 32 93.00 39.79 -76.04 93.38 38.74 -77.08 93.19 39.27 -76.56 2 0 17.71 -999 ? CL CL A 129 >VAL~A 33 94.50 42.85 -77.72 94.93 43.29 -79.75 94.72 43.07 -78.74 3 0 18.18 -999 ? CL CL A 129 >LEU~A 34 90.86 45.34 -75.60 89.25 46.18 -76.85 90.06 45.76 -76.23 3 0 15.98 -999 ? CL CL A 129 >ASP~A 35 93.79 42.35 -72.20 94.79 41.97 -70.38 94.29 42.16 -71.29 2 0 10.31 -999 ? CL CL A 129 >GLU~A 36 99.16 43.45 -76.17 99.38 43.10 -78.24 99.27 43.28 -77.21 2 0 18.47 -999 ? CL CL A 129 >LEU~A 37 96.51 48.08 -76.23 97.22 47.90 -78.26 96.87 47.99 -77.24 3 0 16.93 -999 ? CL CL A 129 >PHE~A 38 93.74 49.34 -71.31 91.91 51.35 -71.82 92.82 50.35 -71.57 3 0 11.90 -999 ? CL CL A 129 >TRP.A 39 101.24 49.64 -67.32 101.01 52.25 -64.41 101.12 50.95 -65.87 3 0 10.30 -999 ? CL CL A 129 >HIS.A 40 98.96 43.60 -66.18 98.11 41.92 -65.26 98.54 42.76 -65.72 3 0 7.30 -999 ? CL CL A 129 >ASP.A 41 99.56 48.98 -63.34 100.43 49.52 -61.53 100.00 49.25 -62.44 2 0 7.60 -999 ? CL CL A 129 >GLU.A 42 98.04 48.44 -58.38 99.25 46.68 -58.65 98.65 47.56 -58.51 2 0 5.77 -999 ? CL CL A 129 >LYS.A 43 96.70 52.33 -61.01 101.40 51.27 -59.62 99.05 51.80 -60.31 2 0 9.42 -999 ? CL CL A 129 >THR.A 44 95.29 52.07 -64.55 95.81 50.95 -66.27 95.55 51.51 -65.41 2 0 7.93 -999 ? CL CL A 129 >VAL^A 45 91.94 53.92 -64.94 91.48 55.61 -63.62 91.71 54.77 -64.28 3 0 10.13 -999 ? CL CL A 129 >ARG^A 46 87.96 51.20 -70.32 85.08 51.60 -71.34 86.52 51.40 -70.83 2 0 15.11 -999 ? CL CL A 129 >TYR^A 47 86.78 57.70 -65.64 87.73 58.42 -63.11 87.26 58.06 -64.37 3 0 14.66 -999 ? CL CL A 129 >GLY^A 48 83.62 54.56 -69.83 83.33 55.05 -69.16 83.47 54.81 -69.49 1 0 16.47 -999 ? CL CL A 129 >ALA.A 49 80.14 55.77 -70.80 79.39 55.32 -72.04 79.77 55.55 -71.42 2 0 20.89 -999 ? CL CL A 129 >GLY.A 50 78.38 54.03 -67.91 79.15 53.85 -67.91 78.77 53.94 -67.91 1 0 19.16 -999 ? CL CL A 129 >GLU^A 51 82.00 50.89 -67.09 80.89 51.23 -68.89 81.45 51.06 -67.99 2 0 16.44 -999 ? CL CL A 129 >ASN^A 52 83.96 54.83 -62.44 82.65 56.42 -62.87 83.30 55.62 -62.66 2 0 15.85 -999 ? CL CL A 129 >LEU^A 53 87.04 50.37 -64.88 85.35 49.31 -65.77 86.19 49.84 -65.32 3 0 10.01 -999 ? CL CL A 129 >TYR^A 54 89.27 53.06 -59.98 88.13 55.63 -59.94 88.70 54.35 -59.96 3 0 10.29 -999 ? CL CL A 129 >GLY~A 55 92.85 48.69 -62.18 92.25 48.83 -62.75 92.55 48.76 -62.46 1 0 -3.63 -999 ? CL CL A 129s >ILE~A 56 94.79 45.64 -65.31 94.83 45.31 -66.07 94.81 45.48 -65.69 3 0 -5.02 -999 ? CL CL A 129s >GLU~A 57 91.25 41.69 -61.23 91.08 41.09 -59.17 91.17 41.39 -60.20 2 0 -5.56 -999 ? CL CL A 129s >GLU~A 58 87.85 46.74 -60.89 87.27 48.56 -59.93 87.56 47.65 -60.41 2 0 7.41 -999 ? CL CL A 129 >ILE~A 59 90.01 47.42 -67.32 90.69 48.55 -67.88 90.35 47.98 -67.60 3 0 8.13 -999 ? CL CL A 129 >ARG~A 60 92.49 41.37 -66.87 95.11 39.81 -67.06 93.80 40.59 -66.96 2 0 8.61 -999 ? CL CL A 129 >ALA~A 61 85.84 42.07 -65.94 85.49 42.44 -64.50 85.66 42.25 -65.22 2 0 9.81 -999 ? CL CL A 129 >PHE~A 62 84.15 47.24 -69.08 83.00 48.61 -71.25 83.57 47.93 -70.16 3 0 14.25 -999 ? CL CL A 129 >ARG~A 63 87.85 45.63 -72.60 88.58 48.58 -73.24 88.22 47.10 -72.92 2 0 13.95 -999 ? CL CL A 129 >LEU~A 64 84.55 39.12 -70.00 86.34 37.99 -70.48 85.45 38.55 -70.24 3 0 14.57 -999 ? CL CL A 129 >ALA~A 65 80.75 41.54 -69.43 80.63 42.22 -68.06 80.69 41.88 -68.75 2 0 15.60 -999 ? CL CL A 129 >ARG~A 66 82.10 46.84 -74.28 82.78 49.65 -75.31 82.44 48.25 -74.79 2 0 18.83 -999 ? CL CL A 129 >PRO.A 67 76.34 44.79 -73.80 78.14 43.68 -74.54 77.24 44.24 -74.17 3 0 21.51 -999 ? CL CL A 129 >SER.A 68 79.44 42.90 -78.55 79.17 40.51 -78.96 79.30 41.71 -78.75 2 0 24.03 -999 ? CL CL A 129 >ALA.A 69 76.51 44.18 -80.70 75.05 43.82 -80.50 75.78 44.00 -80.60 2 0 27.43 -999 ? CL CL A 129 >GLY.A 70 76.97 47.67 -82.20 77.53 47.29 -81.81 77.25 47.48 -82.00 1 0 27.47 -999 ? CL CL A 129 >LEU.A 71 81.57 47.03 -80.86 81.80 46.13 -78.89 81.68 46.58 -79.88 3 0 22.78 -999 ? CL CL A 129 >ASP.A 72 81.04 48.95 -86.11 82.18 49.75 -87.74 81.61 49.35 -86.92 2 0 29.77 -999 ? CL CL A 129 >ARG.A 73 83.82 53.79 -81.61 86.00 54.30 -79.51 84.91 54.04 -80.56 2 0 22.19 -999 ? CL CL A 129 >ALA^A 74 83.09 56.12 -87.11 82.22 56.78 -88.15 82.65 56.45 -87.63 2 0 25.51 -999 ? CL CL B 129 >LEU^A 75 87.34 57.94 -85.51 88.07 56.56 -84.03 87.70 57.25 -84.77 3 0 22.14 -999 ? CL CL B 129 >ARG^A 76 82.62 63.89 -86.56 80.46 65.21 -84.78 81.54 64.55 -85.67 2 0 19.15 -999 ? CL CL B 129 >ASN^A 77 87.29 65.89 -84.51 85.99 67.02 -85.80 86.64 66.45 -85.15 2 0 14.66 -999 ? CL CL B 129 >THR^A 78 91.16 62.77 -84.08 91.28 60.64 -84.40 91.22 61.70 -84.24 2 0 18.06 -999 ? CL CL B 129 >VAL^A 79 94.13 64.53 -82.49 93.75 66.60 -81.81 93.94 65.56 -82.15 3 0 12.58 -999 ? CL CL B 129 >ILE^A 80 97.60 61.21 -82.44 97.71 59.82 -82.68 97.66 60.52 -82.56 3 0 18.01 -999 ? CL CL B 129 >THR^A 81 100.01 64.50 -79.91 99.59 66.56 -79.34 99.80 65.53 -79.63 2 0 12.77 -999 ? CL CL B 129 >THR^A 82 103.30 63.05 -78.71 104.17 62.08 -80.47 103.73 62.56 -79.59 2 0 18.91 -999 ? CL CL B 129 >TYR.A 83 103.43 65.48 -74.92 101.03 66.78 -75.48 102.23 66.13 -75.20 3 0 15.31 -999 ? CL CL B 129 >GLY.A 84 109.18 63.55 -76.11 108.53 63.22 -76.56 108.85 63.39 -76.33 1 0 21.38 -999 ? CL CL B 129 >HIS.A 85 112.09 59.31 -75.65 113.04 59.28 -73.77 112.56 59.30 -74.71 3 0 26.94 -999 ? CL CL B 129 >ASP.A 86 108.46 57.22 -73.78 109.48 58.49 -72.45 108.97 57.85 -73.12 2 0 23.33 -999 ? CL CL A 129 >MET?A 87 104.22 59.80 -73.94 106.22 61.61 -70.53 105.22 60.70 -72.24 2 0 22.43 -999 ? CL CL A 129 >ALA.A 88 101.16 60.49 -76.11 101.18 59.57 -77.33 101.17 60.03 -76.72 2 0 20.00 -999 ? CL CL B 129 >VAL.A 89 97.57 61.74 -75.96 96.80 63.07 -74.45 97.18 62.41 -75.20 3 0 16.70 -999 ? CL CL B 129 >ALA.A 90 95.01 60.41 -78.42 95.00 58.95 -78.84 95.01 59.68 -78.63 2 0 19.12 -999 ? CL CL B 129 >SER.A 91 91.69 62.31 -78.52 92.31 64.05 -76.96 92.00 63.18 -77.74 2 0 14.42 -999 ? CL CL B 129 >THR.A 92 88.80 61.61 -80.86 88.36 59.74 -81.92 88.58 60.68 -81.39 2 0 19.17 -999 ? CL CL B 129 >GLU.A 93 84.83 64.69 -81.14 84.26 66.42 -82.32 84.54 65.56 -81.73 2 0 15.26 -999 ? CL CL B 129 >PHE.A 94 83.17 57.58 -80.80 82.50 56.91 -78.17 82.83 57.25 -79.48 3 0 23.56 -999 ? CL CL B 129 >THR.A 95 79.48 58.54 -83.85 79.37 60.11 -85.39 79.43 59.33 -84.62 2 0 23.66 -999 ? CL CL B 129 >ARG.A 96 78.03 52.93 -81.60 80.41 52.60 -79.67 79.22 52.77 -80.63 2 0 24.34 -999 ? CL CL A 129 >GLY.A 98 72.21 53.86 -84.18 72.69 54.50 -84.21 72.45 54.18 -84.20 1 0 32.74 -999 ? CL CL B 129 >SER.A 99 72.94 56.76 -81.82 74.18 58.03 -80.16 73.56 57.40 -80.99 2 0 28.11 -999 ? CL CL B 129 >THR.A 100 72.15 60.48 -81.89 70.47 61.51 -80.96 71.31 61.00 -81.43 2 0 28.72 -999 ? CL CL B 129 >ILE.A 102 78.66 63.75 -80.25 79.02 64.75 -81.11 78.84 64.25 -80.68 3 0 20.45 -999 ? CL CL B 129 >GLY^A 103 80.97 60.18 -78.34 81.20 60.81 -78.81 81.09 60.49 -78.58 1 0 22.14 -999 ? CL CL B 129 >ARG^A 104 82.19 63.80 -76.53 82.09 65.30 -73.83 82.14 64.55 -75.18 2 0 18.53 -999 ? CL CL B 129 >GLN^A 105 88.61 56.98 -76.47 88.98 55.45 -77.91 88.79 56.22 -77.19 2 0 20.44 -999 ? CL CL A 129 >MET?A 106 90.59 60.42 -74.59 91.62 64.05 -72.68 91.10 62.23 -73.63 2 0 16.04 -999 ? CL CL B 129 >GLN^A 107 92.47 56.26 -75.31 92.70 54.84 -76.89 92.58 55.55 -76.10 2 0 18.67 -999 ? CL CL A 129 >THR^A 108 97.00 58.69 -72.54 97.54 60.16 -71.13 97.27 59.43 -71.84 2 0 18.27 -999 ? CL CL A 129 >TRP^A 109 97.51 56.63 -76.52 97.33 52.84 -77.37 97.42 54.73 -76.95 3 0 18.93 -999 ? CL CL A 129 >VAL^A 110 103.10 55.63 -72.46 103.58 56.38 -70.46 103.34 56.00 -71.46 3 0 17.64 -999 ? CL CL A 129 >LYS^A 111 105.91 53.60 -74.08 110.80 53.18 -78.24 108.35 53.39 -76.16 2 0 25.43 -999 ? CL CL A 129 >MET?A 112 106.69 50.73 -71.72 104.29 51.13 -69.16 105.49 50.93 -70.44 2 0 14.42 -999 ? CL CL A 129 >PRO^A 113 109.90 48.35 -70.07 108.90 48.55 -72.04 109.40 48.45 -71.05 3 0 18.76 -999 ? CL CL A 129 >GLU^A 114 104.53 45.97 -71.95 105.17 46.78 -70.05 104.85 46.37 -71.00 2 0 14.59 -999 ? CL CL A 129 >GLY^A 115 105.32 48.49 -75.94 105.17 48.69 -75.15 105.25 48.59 -75.54 1 0 19.18 -999 ? CL CL A 129 >TRP^A 116 104.36 52.76 -78.95 104.76 56.25 -77.21 104.56 54.50 -78.08 3 0 22.19 -999 ? CL CL A 129 >ARG^A 117 100.59 48.03 -72.66 102.04 46.10 -74.59 101.32 47.07 -73.63 2 0 16.03 -999 ? CL CL A 129 >ILE^A 118 95.73 52.77 -73.03 94.62 53.00 -73.89 95.17 52.89 -73.46 3 0 14.73 -999 ? CL CL A 129 >VAL^A 119 97.61 54.09 -68.83 99.46 55.28 -68.82 98.53 54.68 -68.82 3 0 13.01 -999 ? CL CL A 129 >ALA^A 120 94.30 56.05 -68.63 94.53 57.34 -67.75 94.42 56.70 -68.19 2 0 13.72 -999 ? CL CL A 129 >ALA^A 121 91.20 56.45 -70.80 90.97 55.26 -71.77 91.09 55.85 -71.29 2 0 14.99 -999 ? CL CL A 129 >HIS^A 122 86.83 60.37 -69.40 85.20 61.24 -68.40 86.01 60.81 -68.90 3 0 19.05 -999 ? CL CL A 129 >VAL^A 123 85.06 57.64 -72.85 85.16 55.89 -74.24 85.11 56.77 -73.54 3 0 19.20 -999 ? CL CL A 129 >SER^A 124 81.71 59.41 -72.63 82.35 61.73 -72.29 82.03 60.57 -72.46 2 0 21.51 -999 ? CL CL B 129 >LEU^A 125 77.37 59.83 -74.48 76.92 57.95 -75.47 77.15 58.89 -74.97 3 0 25.77 -999 ? CL CL A 129 >MET?A 126 78.22 64.35 -74.76 79.42 67.52 -77.22 78.82 65.94 -75.99 2 0 18.18 -999 ? CL CL B 129 >SER^A 127 75.13 65.62 -72.89 75.19 67.88 -72.00 75.16 66.75 -72.45 2 0 22.87 -999 ? CL CL B 129 >GLY^B 0 111.19 54.19 -72.18 110.74 54.87 -72.04 110.96 54.53 -72.11 1 0 22.38 -999 ? CL CL A 129 >MET?B 1 109.26 53.96 -68.91 108.11 56.87 -67.73 108.69 55.41 -68.32 2 0 19.39 -999 ? CL CL A 129 >LEU^B 2 111.87 51.22 -65.96 113.42 50.65 -67.39 112.65 50.93 -66.67 3 0 20.30 -999 ? CL CL A 129 >PRO^B 3 109.64 48.42 -63.39 108.80 50.44 -63.81 109.22 49.43 -63.60 3 0 15.97 -999 ? CL CL A 129 >ASP^B 5 110.10 55.77 -64.66 112.04 55.13 -65.31 111.07 55.45 -64.98 2 0 20.93 -999 ? CL CL A 129 >VAL^B 6 106.25 55.58 -61.91 104.63 54.30 -62.65 105.44 54.94 -62.28 3 0 14.88 -999 ? CL CL A 129 >ASN^B 7 104.35 57.09 -58.15 102.38 57.14 -58.88 103.36 57.11 -58.51 2 0 14.42 -999 ? CL CL A 129 >ALA^B 9 108.07 61.18 -54.73 108.85 60.95 -53.45 108.46 61.07 -54.09 2 0 22.60 -999 ? CL CL A 129 >ASP^B 10 110.59 65.11 -56.28 111.89 65.48 -54.65 111.24 65.29 -55.46 2 0 27.46 -999 ? CL CL A 129 >VAL^B 11 107.39 64.68 -59.15 107.98 63.76 -61.07 107.69 64.22 -60.11 3 0 23.15 -999 ? CL CL A 129 >LEU^B 12 104.01 62.10 -56.93 102.21 60.92 -56.87 103.11 61.51 -56.90 3 0 18.77 -999 ? CL CL A 129 >ALA^B 13 104.32 66.04 -54.76 105.49 66.26 -53.78 104.91 66.15 -54.27 2 0 24.68 -999 ? CL CL A 129 >ASP^B 14 105.60 69.00 -58.44 107.49 69.47 -57.66 106.54 69.23 -58.05 2 0 27.62 -999 ? CL CL A 129 >VAL^B 15 101.77 67.55 -59.70 101.82 66.12 -61.38 101.79 66.83 -60.54 3 0 22.66 -999 ? CL CL A 129 >THR^B 16 99.48 66.86 -56.72 99.31 65.24 -55.32 99.40 66.05 -56.02 2 0 21.09 -999 ? CL CL A 129 >ALA^B 17 99.82 70.45 -55.54 101.06 71.17 -54.97 100.44 70.81 -55.25 2 0 27.12 -999 ? CL CL B 129 >ALA^B 18 99.18 71.71 -59.12 100.04 71.44 -60.38 99.61 71.57 -59.75 2 0 21.77 -999 ? CL CL B 129 >PHE^B 19 94.67 67.40 -58.99 92.14 66.26 -58.87 93.40 66.83 -58.93 3 0 21.35 -999 ? CL CL A 129 >TYR^B 20 94.47 69.13 -54.42 93.73 66.50 -53.85 94.10 67.81 -54.14 3 0 23.21 -999 ? CL CL A 129 >ARG^B 21 98.33 76.92 -58.24 98.68 79.03 -60.54 98.50 77.97 -59.39 2 0 20.28 -999 ? CL CL B 129 >TYR^B 22 92.70 72.76 -62.54 90.90 72.79 -64.68 91.80 72.77 -63.61 3 0 17.56 -999 ? CL CL B 129 >GLU^B 23 89.49 70.79 -56.44 87.96 70.01 -57.68 88.72 70.40 -57.06 2 0 24.68 -999 ? CL CL B 129 >LYS^B 24 90.54 75.59 -56.27 92.78 80.12 -52.52 91.66 77.86 -54.40 2 0 27.82 -999 ? CL CL B 129 >ALA^B 25 90.54 77.68 -59.46 91.65 77.73 -60.49 91.10 77.71 -59.97 2 0 19.89 -999 ? CL CL B 129 >LEU^B 26 87.80 74.11 -61.25 86.89 73.13 -62.91 87.34 73.62 -62.08 3 0 19.82 -999 ? CL CL B 129 >THR^B 27 85.40 75.83 -58.05 86.15 74.42 -56.65 85.78 75.12 -57.35 2 0 25.10 -999 ? CL CL B 129 >GLY^B 28 86.10 79.54 -57.45 86.12 79.23 -58.23 86.11 79.38 -57.84 1 0 24.16 -999 ? CL CL B 129 >ASN^B 29 84.68 80.89 -61.45 84.18 80.98 -63.53 84.43 80.93 -62.49 2 0 19.59 -999 ? CL CL B 129 >ASP^B 30 90.60 81.40 -60.16 92.15 82.83 -59.97 91.37 82.12 -60.07 2 0 20.91 -999 ? CL CL B 129 >VAL^B 31 89.60 82.04 -64.98 88.09 82.65 -66.42 88.84 82.35 -65.70 3 0 16.02 -999 ? CL CL B 129 >ALA^B 32 93.10 83.58 -64.96 93.52 84.77 -64.12 93.31 84.18 -64.54 2 0 17.49 -999 ? CL CL B 129 >VAL^B 33 94.50 80.50 -63.22 94.87 80.04 -61.25 94.68 80.27 -62.23 3 0 18.16 -999 ? CL CL B 129 >LEU^B 34 90.82 78.18 -65.35 89.23 77.31 -64.16 90.02 77.75 -64.76 3 0 15.98 -999 ? CL CL B 129 >ASP^B 35 93.79 80.98 -68.72 94.61 81.32 -70.62 94.20 81.15 -69.67 2 0 10.19 -999 ? CL CL B 129 >GLU^B 36 99.20 79.77 -64.83 99.58 80.60 -62.91 99.39 80.19 -63.87 2 0 18.40 -999 ? CL CL B 129 >LEU^B 37 96.50 75.38 -64.79 97.32 75.47 -62.77 96.91 75.42 -63.78 3 0 16.91 -999 ? CL CL B 129 >PHE^B 38 93.75 74.07 -69.88 91.89 72.11 -69.38 92.82 73.09 -69.63 3 0 11.74 -999 ? CL CL B 129 >TRP^B 39 101.26 73.91 -73.75 100.85 71.27 -76.60 101.06 72.59 -75.17 3 0 10.25 -999 ? CL CL B 129 >HIS^B 40 98.79 79.91 -74.95 97.97 81.53 -75.99 98.38 80.72 -75.47 3 0 7.04 -999 ? CL CL B 129 >ASP^B 41 99.50 74.51 -77.69 100.41 73.95 -79.49 99.95 74.23 -78.59 2 0 7.64 -999 ? CL CL B 129 >GLU^B 42 97.73 74.53 -82.81 99.44 75.81 -82.79 98.58 75.17 -82.80 2 0 6.42 -999 ? CL CL B 129 >LYS^B 43 96.64 71.22 -80.00 101.30 72.05 -81.50 98.97 71.63 -80.75 2 0 9.52 -999 ? CL CL B 129 >THR^B 44 95.21 71.44 -76.44 95.74 72.60 -74.74 95.47 72.02 -75.59 2 0 7.91 -999 ? CL CL B 129 >VAL^B 45 91.90 69.53 -76.10 91.61 67.92 -77.59 91.75 68.73 -76.84 3 0 10.12 -999 ? CL CL B 129 >ARG^B 46 87.96 72.13 -70.71 85.05 71.84 -69.78 86.50 71.99 -70.25 2 0 15.06 -999 ? CL CL B 129 >TYR^B 47 86.74 65.69 -75.43 87.82 65.07 -77.96 87.28 65.38 -76.70 3 0 14.72 -999 ? CL CL B 129 >GLY^B 48 83.57 68.82 -71.18 83.29 68.33 -71.86 83.43 68.58 -71.52 1 0 16.57 -999 ? CL CL B 129 >ALA^B 49 80.08 67.54 -70.23 79.32 68.03 -68.99 79.70 67.78 -69.61 2 0 20.99 -999 ? CL CL B 129 >GLY^B 50 78.37 69.28 -73.15 79.13 69.49 -73.13 78.75 69.39 -73.14 1 0 19.23 -999 ? CL CL B 129 >GLU^B 51 81.98 72.56 -73.89 80.95 72.05 -72.12 81.46 72.30 -73.00 2 0 16.46 -999 ? CL CL B 129 >ASN^B 52 83.95 68.72 -78.66 82.81 66.95 -78.31 83.38 67.84 -78.49 2 0 15.82 -999 ? CL CL B 129 >LEU^B 53 87.05 73.13 -76.01 85.44 74.27 -75.09 86.25 73.70 -75.55 3 0 10.01 -999 ? CL CL B 129 >TYR^B 54 89.19 70.43 -81.07 88.03 67.93 -81.20 88.61 69.18 -81.13 3 0 10.36 -999 ? CL CL B 129 >GLY^B 55 92.76 74.76 -78.82 92.18 74.63 -78.24 92.47 74.69 -78.53 1 0 3.74 -999 ? CL CL B 129 >ILE^B 56 94.77 77.79 -75.65 94.77 78.13 -74.93 94.77 77.96 -75.29 3 0 -5.01 -999 ? CL CL B 129s >GLU^B 57 91.24 81.90 -79.46 91.48 82.48 -81.50 91.36 82.19 -80.48 2 0 -5.29 -999 ? CL CL B 129s >GLU^B 58 87.90 76.66 -80.19 87.42 74.86 -81.30 87.66 75.76 -80.74 2 0 7.34 -999 ? CL CL B 129 >ILE^B 59 90.08 76.02 -73.68 90.72 74.86 -73.06 90.40 75.44 -73.37 3 0 8.15 -999 ? CL CL B 129 >ARG^B 60 92.45 82.18 -73.93 95.13 83.66 -73.65 93.79 82.92 -73.79 2 0 8.76 -999 ? CL CL B 129 >ALA^B 61 85.85 81.40 -74.76 85.47 81.12 -76.22 85.66 81.26 -75.49 2 0 9.91 -999 ? CL CL B 129 >PHE^B 62 84.12 76.18 -71.88 83.06 74.62 -69.84 83.59 75.40 -70.86 3 0 14.23 -999 ? CL CL B 129 >ARG^B 63 87.72 77.76 -68.29 88.60 74.86 -67.71 88.16 76.31 -68.00 2 0 13.99 -999 ? CL CL B 129 >LEU^B 64 84.63 84.29 -70.83 86.33 85.47 -70.13 85.48 84.88 -70.48 3 0 14.66 -999 ? CL CL B 129 >ALA^B 65 80.70 81.87 -71.34 80.55 81.21 -72.70 80.62 81.54 -72.02 2 0 15.73 -999 ? CL CL B 129 >ARG^B 66 82.06 76.49 -66.55 82.68 73.67 -65.41 82.37 75.08 -65.98 2 0 19.13 -999 ? CL CL B 129 >PRO^B 67 76.32 78.40 -66.94 78.07 79.69 -66.26 77.20 79.05 -66.60 3 0 21.64 -999 ? CL CL B 129 >SER^B 68 79.50 80.74 -62.38 78.97 83.11 -62.08 79.24 81.92 -62.23 2 0 24.10 -999 ? CL CL B 129 >ALA^B 69 76.70 79.39 -60.15 75.25 79.85 -60.26 75.98 79.62 -60.21 2 0 27.44 -999 ? CL CL B 129 >GLY^B 70 76.94 75.84 -58.79 77.57 76.20 -59.08 77.26 76.02 -58.93 1 0 27.47 -999 ? CL CL B 129 >LEU^B 71 81.62 76.36 -60.24 82.12 77.10 -62.30 81.87 76.73 -61.27 3 0 22.53 -999 ? CL CL B 129 >ASP^B 72 80.87 74.36 -54.99 81.74 73.36 -53.35 81.31 73.86 -54.17 2 0 28.57 -999 ? CL CL C 129 >ARG^B 73 83.86 69.55 -59.16 85.91 69.18 -61.42 84.89 69.37 -60.29 2 0 22.29 -999 ? CL CL B 129 >ALA^B 74 83.11 67.09 -53.84 82.12 66.37 -52.99 82.62 66.73 -53.41 2 0 25.18 -999 ? CL CL A 129 >LEU^B 75 87.39 65.27 -55.28 88.04 66.65 -56.89 87.71 65.96 -56.08 3 0 21.85 -999 ? CL CL A 129 >ARG^B 76 82.73 59.03 -54.76 80.31 57.91 -56.24 81.52 58.47 -55.50 2 0 18.98 -999 ? CL CL A 129 >ASN^B 77 87.37 57.25 -56.67 85.96 56.21 -55.44 86.67 56.73 -56.05 2 0 14.36 -999 ? CL CL A 129 >THR^B 78 91.10 60.53 -57.02 91.28 62.68 -56.65 91.19 61.60 -56.83 2 0 17.81 -999 ? CL CL A 129 >VAL^B 79 94.15 58.82 -58.60 93.97 56.70 -59.21 94.06 57.76 -58.90 3 0 12.34 -999 ? CL CL A 129 >ILE^B 80 97.63 62.07 -58.67 97.67 63.54 -58.48 97.65 62.80 -58.57 3 0 17.76 -999 ? CL CL A 129 >THR^B 81 100.07 58.97 -61.29 99.70 56.90 -61.73 99.89 57.94 -61.51 2 0 12.74 -999 ? CL CL A 129 >THR^B 82 103.32 60.51 -62.56 104.17 61.53 -60.86 103.74 61.02 -61.71 2 0 18.93 -999 ? CL CL A 129 >TYR^B 83 103.38 58.05 -66.28 101.08 56.65 -65.75 102.23 57.35 -66.01 3 0 15.32 -999 ? CL CL A 129 >GLY^B 84 109.15 59.88 -65.08 108.46 60.20 -64.65 108.81 60.04 -64.87 1 0 21.30 -999 ? CL CL A 129 >HIS^B 85 111.98 64.21 -65.30 113.02 64.33 -67.11 112.50 64.27 -66.21 3 0 26.88 -999 ? CL CL A 129 >ASP^B 86 108.40 66.17 -67.38 109.32 64.97 -68.84 108.86 65.57 -68.11 2 0 23.14 -999 ? CL CL B 129 >MET?B 87 104.09 63.70 -67.20 102.12 61.34 -70.42 103.11 62.52 -68.81 2 0 20.22 -999 ? CL CL A 129 >ALA^B 88 101.17 62.84 -65.03 101.19 63.76 -63.80 101.18 63.30 -64.42 2 0 19.82 -999 ? CL CL A 129 >VAL^B 89 97.59 61.73 -65.29 96.79 60.29 -66.76 97.19 61.01 -66.02 3 0 16.64 -999 ? CL CL A 129 >ALA^B 90 95.07 62.93 -62.67 95.13 64.33 -62.19 95.10 63.63 -62.43 2 0 18.87 -999 ? CL CL A 129 >SER^B 91 91.67 61.18 -62.59 92.49 59.52 -64.12 92.08 60.35 -63.36 2 0 14.45 -999 ? CL CL A 129 >THR^B 92 88.84 61.70 -60.19 88.43 63.62 -59.28 88.63 62.66 -59.74 2 0 18.96 -999 ? CL CL A 129 >GLU^B 93 84.67 58.80 -60.02 84.04 57.06 -58.91 84.35 57.93 -59.47 2 0 15.32 -999 ? CL CL A 129 >PHE^B 94 83.12 65.84 -60.18 82.47 66.55 -62.78 82.79 66.19 -61.48 3 0 23.49 -999 ? CL CL A 129 >THR^B 95 79.47 64.83 -57.24 79.55 63.29 -55.69 79.51 64.06 -56.47 2 0 23.42 -999 ? CL CL A 129 >ARG^B 96 78.35 70.58 -59.29 80.55 70.83 -61.45 79.45 70.70 -60.37 2 0 24.18 -999 ? CL CL B 129 >THR^B 97 74.83 68.80 -53.92 74.73 70.43 -52.45 74.78 69.61 -53.18 2 0 28.75 -999 ? CL CL D 129 >GLY^B 98 71.95 69.04 -56.35 72.49 68.46 -56.42 72.22 68.75 -56.39 1 0 32.50 -999 ? CL CL A 129 >SER^B 99 72.66 66.36 -58.93 73.65 65.38 -60.89 73.15 65.87 -59.91 2 0 28.40 -999 ? CL CL A 129 >THR^B 100 72.27 62.59 -58.79 70.28 61.78 -58.67 71.27 62.18 -58.73 2 0 28.81 -999 ? CL CL A 129 >ILE^B 102 78.82 59.61 -60.90 79.00 59.47 -59.43 78.91 59.54 -60.16 3 0 20.57 -999 ? CL CL A 129 >GLY^B 103 80.98 63.30 -62.75 81.21 62.64 -62.28 81.09 62.97 -62.52 1 0 22.09 -999 ? CL CL A 129 >ARG^B 104 82.09 59.72 -64.70 82.21 58.19 -67.39 82.15 58.96 -66.05 2 0 18.51 -999 ? CL CL A 129 >GLN^B 105 88.72 66.41 -64.44 89.12 67.99 -63.12 88.92 67.20 -63.78 2 0 20.41 -999 ? CL CL B 129 >MET?B 106 90.64 63.04 -66.36 91.66 59.47 -68.48 91.15 61.26 -67.42 2 0 16.08 -999 ? CL CL A 129 >GLN^B 107 92.61 67.14 -65.52 92.82 68.54 -63.93 92.71 67.84 -64.72 2 0 18.89 -999 ? CL CL B 129 >THR^B 108 97.01 64.71 -68.62 97.41 63.35 -70.22 97.21 64.03 -69.42 2 0 18.08 -999 ? CL CL B 129 >TRP^B 109 97.49 66.86 -64.62 97.45 70.64 -63.54 97.47 68.75 -64.08 3 0 18.94 -999 ? CL CL B 129 >VAL^B 110 103.15 67.83 -68.76 103.52 67.23 -70.84 103.33 67.53 -69.80 3 0 17.50 -999 ? CL CL B 129 >LYS^B 111 105.89 69.85 -67.01 110.53 70.43 -62.59 108.21 70.14 -64.80 2 0 25.35 -999 ? CL CL B 129 >MET?B 112 106.75 72.76 -69.29 104.49 72.28 -72.11 105.62 72.52 -70.70 2 0 14.47 -999 ? CL CL B 129 >PRO^B 113 109.98 75.20 -70.85 108.99 74.92 -68.87 109.49 75.06 -69.86 3 0 18.89 -999 ? CL CL B 129 >GLU^B 114 104.70 77.68 -68.99 105.48 76.80 -70.78 105.09 77.24 -69.88 2 0 14.94 -999 ? CL CL B 129 >GLY^B 115 105.34 74.85 -65.16 105.20 74.69 -65.93 105.27 74.77 -65.55 1 0 19.14 -999 ? CL CL B 129 >TRP^B 116 104.47 70.62 -62.04 104.86 67.13 -63.82 104.66 68.87 -62.93 3 0 22.29 -999 ? CL CL B 129 >ARG^B 117 100.63 75.34 -68.25 102.08 77.36 -66.41 101.36 76.35 -67.33 2 0 16.04 -999 ? CL CL B 129 >ILE^B 118 95.74 70.66 -68.07 94.57 70.54 -67.38 95.15 70.60 -67.73 3 0 14.58 -999 ? CL CL B 129 >VAL^B 119 97.61 69.35 -72.25 99.50 68.20 -72.30 98.56 68.77 -72.28 3 0 13.02 -999 ? CL CL B 129 >ALA^B 120 94.31 67.35 -72.53 94.56 66.09 -73.32 94.43 66.72 -72.93 2 0 13.78 -999 ? CL CL B 129 >ALA^B 121 91.23 67.08 -70.26 91.04 68.33 -69.41 91.13 67.71 -69.84 2 0 14.81 -999 ? CL CL B 129 >HIS^B 122 86.93 63.10 -71.62 85.35 62.06 -72.53 86.14 62.58 -72.08 3 0 19.12 -999 ? CL CL B 129 >VAL^B 123 85.03 65.78 -68.13 84.92 67.43 -66.70 84.98 66.60 -67.41 3 0 19.37 -999 ? CL CL B 129 >SER^B 124 81.67 64.01 -68.38 82.23 61.67 -68.72 81.95 62.84 -68.55 2 0 21.49 -999 ? CL CL A 129 >LEU^B 125 77.35 63.45 -66.40 77.18 65.38 -65.40 77.27 64.41 -65.90 3 0 25.73 -999 ? CL CL A 129 >MET?B 126 78.28 58.93 -66.28 79.37 55.82 -63.78 78.83 57.38 -65.03 2 0 18.12 -999 ? CL CL A 129 >SER^B 127 75.24 57.91 -68.31 76.20 56.67 -70.14 75.72 57.29 -69.22 2 0 22.99 -999 ? CL CL A 129 >GLY^C 0 110.33 53.90 -33.33 110.08 53.32 -33.88 110.21 53.61 -33.61 1 0 29.84 -999 ? CL CL C 129 >MET?C 1 110.76 55.56 -36.72 107.92 56.54 -37.97 109.34 56.05 -37.35 2 0 28.24 -999 ? CL CL C 129 >LEU^C 2 113.25 52.56 -39.62 114.00 51.01 -38.23 113.62 51.78 -38.92 3 0 30.00 -999 ? CL CL A 129 >PRO^C 3 116.32 54.89 -42.01 114.27 55.71 -41.63 115.29 55.30 -41.82 3 0 30.11 -999 ? CL CL A 129 >ASP^C 5 108.85 54.21 -41.41 109.64 52.31 -40.89 109.24 53.26 -41.15 2 0 26.16 -999 ? CL CL A 129 >VAL^C 6 109.10 58.29 -43.78 110.29 59.98 -42.92 109.69 59.13 -43.35 3 0 27.08 -999 ? CL CL A 129 >ASN^C 7 107.62 60.23 -47.60 107.55 62.23 -46.92 107.59 61.23 -47.26 2 0 25.55 -999 ? CL CL A 129 >GLN^C 8 106.01 54.20 -45.71 105.55 52.52 -44.41 105.78 53.36 -45.06 2 0 21.18 -999 ? CL CL A 129 >ALA^C 9 103.65 56.58 -50.92 103.86 55.75 -52.15 103.75 56.16 -51.53 2 0 16.58 -999 ? CL CL A 129 >ASP^C 10 99.63 54.02 -49.94 99.45 52.98 -51.81 99.54 53.50 -50.88 2 0 12.83 -999 ? CL CL A 129 >VAL^C 11 100.05 57.13 -46.69 100.88 56.57 -44.78 100.46 56.85 -45.74 3 0 19.86 -999 ? CL CL A 129 >LEU^C 12 102.70 60.55 -48.88 103.90 62.36 -48.71 103.30 61.46 -48.80 3 0 21.95 -999 ? CL CL A 129 >ALA^C 13 98.64 60.32 -50.92 98.42 59.22 -51.99 98.53 59.77 -51.46 2 0 16.81 -999 ? CL CL A 129 >ASP^C 14 95.50 58.88 -47.37 95.04 57.01 -48.29 95.27 57.95 -47.83 2 0 16.95 -999 ? CL CL A 129 >VAL^C 15 97.09 62.77 -46.08 98.35 62.88 -44.33 97.72 62.82 -45.20 3 0 23.52 -999 ? CL CL A 129 >THR^C 16 97.77 65.15 -48.94 99.37 65.45 -50.33 98.57 65.30 -49.64 2 0 23.09 -999 ? CL CL A 129 >ALA^C 17 94.16 64.74 -50.11 93.52 63.43 -50.57 93.84 64.09 -50.34 2 0 20.57 -999 ? CL CL A 129 >ALA^C 18 92.95 65.41 -46.51 93.28 64.58 -45.23 93.11 65.00 -45.87 2 0 21.69 -999 ? CL CL C 129 >PHE^C 19 97.28 69.93 -46.47 98.43 72.47 -46.63 97.86 71.20 -46.55 3 0 23.84 -999 ? CL CL C 129 >TYR^C 20 95.56 70.07 -51.22 98.17 70.86 -51.76 96.86 70.46 -51.49 3 0 26.72 -999 ? CL CL A 129 >ARG^C 21 87.78 66.49 -47.10 85.32 65.73 -45.33 86.55 66.11 -46.21 2 0 20.59 -999 ? CL CL C 129 >TYR^C 22 91.93 71.84 -43.09 91.81 73.68 -41.00 91.87 72.76 -42.05 3 0 17.52 -999 ? CL CL C 129 >GLU^C 23 93.85 75.25 -49.20 94.57 76.88 -48.00 94.21 76.06 -48.60 2 0 24.69 -999 ? CL CL C 129 >LYS^C 24 88.99 74.10 -49.29 84.03 71.99 -51.83 86.51 73.04 -50.56 2 0 26.64 -999 ? CL CL C 129 >ALA^C 25 86.92 74.08 -46.13 86.92 72.96 -45.09 86.92 73.52 -45.61 2 0 19.84 -999 ? CL CL C 129 >LEU^C 26 90.57 76.76 -44.41 91.64 77.85 -42.91 91.11 77.31 -43.66 3 0 19.92 -999 ? CL CL C 129 >THR^C 27 88.92 79.28 -47.47 90.32 78.59 -48.91 89.62 78.93 -48.19 2 0 25.08 -999 ? CL CL C 129 >GLY^C 28 85.20 78.69 -48.08 85.51 78.62 -47.31 85.35 78.66 -47.70 1 0 24.16 -999 ? CL CL C 129 >ASN^C 29 83.86 80.07 -44.03 83.70 80.47 -41.95 83.78 80.27 -42.99 2 0 19.55 -999 ? CL CL C 129 >ASP^C 30 83.14 74.18 -45.33 81.79 72.55 -45.31 82.46 73.36 -45.32 2 0 20.67 -999 ? CL CL C 129 >VAL^C 31 82.69 75.11 -40.44 81.94 76.50 -38.90 82.32 75.80 -39.67 3 0 15.89 -999 ? CL CL C 129 >ALA^C 32 81.13 71.60 -40.52 79.93 71.23 -41.37 80.53 71.41 -40.94 2 0 17.45 -999 ? CL CL C 129 >VAL^C 33 84.07 70.05 -42.41 84.47 69.65 -44.48 84.27 69.85 -43.44 3 0 18.27 -999 ? CL CL C 129 >LEU^C 34 86.58 73.67 -40.26 87.39 75.22 -41.53 86.98 74.44 -40.89 3 0 15.98 -999 ? CL CL C 129 >ASP^C 35 83.63 70.73 -36.85 83.32 69.81 -34.96 83.47 70.27 -35.90 2 0 10.26 -999 ? CL CL C 129 >GLU^C 36 84.85 65.27 -40.53 84.47 64.86 -42.56 84.66 65.07 -41.55 2 0 18.27 -999 ? CL CL C 129 >LEU^C 37 89.29 68.10 -40.88 89.21 67.27 -42.93 89.25 67.69 -41.90 3 0 16.94 -999 ? CL CL C 129 >PHE^C 38 90.71 70.84 -35.90 92.71 72.72 -36.44 91.71 71.78 -36.17 3 0 11.87 -999 ? CL CL C 129 >TRP^C 39 90.84 63.27 -31.89 93.54 63.54 -29.07 92.19 63.40 -30.48 3 0 10.27 -999 ? CL CL C 129 >HIS^C 40 84.82 65.72 -30.75 83.18 66.51 -29.70 84.00 66.11 -30.23 3 0 7.21 -999 ? CL CL C 129 >ASP^C 41 90.28 65.09 -27.98 90.77 64.12 -26.18 90.52 64.60 -27.08 2 0 7.58 -999 ? CL CL C 129 >GLU^C 42 90.14 66.47 -23.00 88.99 64.66 -23.57 89.56 65.57 -23.29 2 0 6.54 -999 ? CL CL C 129 >LYS^C 43 93.55 67.94 -25.84 92.76 63.12 -24.35 93.15 65.53 -25.10 2 0 9.54 -999 ? CL CL C 129 >THR^C 44 93.28 69.34 -29.36 92.05 68.81 -31.01 92.67 69.07 -30.19 2 0 7.82 -999 ? CL CL C 129 >VAL^C 45 95.21 72.64 -29.62 96.92 73.01 -28.28 96.06 72.82 -28.95 3 0 10.07 -999 ? CL CL C 129 >ARG^C 46 92.47 76.70 -34.87 92.87 79.50 -36.04 92.67 78.10 -35.45 2 0 15.12 -999 ? CL CL C 129 >TYR^C 47 99.01 77.81 -30.16 99.72 76.81 -27.69 99.36 77.31 -28.93 3 0 14.59 -999 ? CL CL C 129 >GLY^C 48 95.85 81.00 -34.38 96.37 81.26 -33.76 96.11 81.13 -34.07 1 0 16.40 -999 ? CL CL C 129 >ALA^C 49 97.10 84.42 -35.47 96.69 85.13 -36.72 96.89 84.77 -36.09 2 0 20.87 -999 ? CL CL C 129 >GLY^C 50 95.41 86.26 -32.58 95.19 85.50 -32.58 95.30 85.88 -32.58 1 0 19.22 -999 ? CL CL C 129 >GLU^C 51 92.20 82.64 -31.68 92.61 83.59 -33.56 92.41 83.12 -32.62 2 0 16.39 -999 ? CL CL C 129 >ASN^C 52 96.20 80.63 -27.08 97.82 81.88 -27.59 97.01 81.25 -27.33 2 0 15.85 -999 ? CL CL C 129 >LEU^C 53 91.68 77.62 -29.39 90.63 79.16 -30.49 91.16 78.39 -29.94 3 0 9.98 -999 ? CL CL C 129 >TYR^C 54 94.43 75.36 -24.67 96.94 76.58 -24.67 95.68 75.97 -24.67 3 0 10.32 -999 ? CL CL C 129 >GLY^C 55 90.01 71.78 -26.77 90.18 72.34 -27.33 90.09 72.06 -27.05 1 0 -3.60 -999 ? CL CL C 129s >ILE^C 56 86.90 69.81 -29.99 86.56 69.68 -30.78 86.73 69.74 -30.39 3 0 -5.08 -999 ? CL CL C 129s >GLU^C 57 82.94 73.46 -26.00 82.34 73.25 -23.96 82.64 73.35 -24.98 2 0 -5.48 -999 ? CL CL C 129s >GLU^C 58 88.02 76.82 -25.55 89.85 77.43 -24.60 88.93 77.13 -25.08 2 0 7.49 -999 ? CL CL C 129 >ILE^C 59 88.72 74.53 -31.93 89.87 73.86 -32.52 89.29 74.19 -32.22 3 0 8.09 -999 ? CL CL C 129 >ARG^C 60 82.52 72.20 -31.52 80.97 69.57 -31.97 81.75 70.88 -31.75 2 0 8.92 -999 ? CL CL C 129 >ALA^C 61 83.43 78.79 -30.72 83.83 79.14 -29.32 83.63 78.96 -30.02 2 0 9.90 -999 ? CL CL C 129 >PHE^C 62 88.56 80.49 -33.84 90.05 81.57 -35.91 89.30 81.03 -34.87 3 0 14.31 -999 ? CL CL C 129 >ARG^C 63 86.96 77.03 -37.50 89.89 76.13 -38.00 88.43 76.58 -37.75 2 0 14.10 -999 ? CL CL C 129 >LEU^C 64 80.41 79.98 -34.71 79.21 78.24 -35.32 79.81 79.11 -35.01 3 0 12.09 -999 ? CL CL D 129 >ALA^C 65 82.88 83.84 -34.09 83.60 83.98 -32.74 83.24 83.91 -33.42 2 0 13.89 -999 ? CL CL D 129 >ARG^C 66 88.18 82.59 -38.84 90.98 81.94 -39.92 89.58 82.26 -39.38 2 0 18.88 -999 ? CL CL C 129 >PRO^C 67 85.92 88.28 -38.45 84.86 86.43 -39.18 85.39 87.36 -38.82 3 0 19.99 -999 ? CL CL D 129 >SER^C 68 84.11 85.18 -43.24 81.76 85.64 -43.69 82.94 85.41 -43.47 2 0 21.24 -999 ? CL CL D 129 >ALA^C 69 85.43 88.16 -45.22 85.17 89.62 -44.83 85.30 88.89 -45.02 2 0 25.09 -999 ? CL CL D 129 >GLY^C 70 88.83 87.78 -46.96 88.48 87.22 -46.58 88.66 87.50 -46.77 1 0 27.65 -999 ? CL CL C 129 >LEU^C 71 88.28 83.15 -45.49 87.58 82.59 -43.49 87.93 82.87 -44.49 3 0 22.73 -999 ? CL CL C 129 >ASP^C 72 90.38 83.76 -50.64 91.24 82.68 -52.23 90.81 83.22 -51.43 2 0 28.53 -999 ? CL CL B 129 >ARG^C 73 95.26 80.79 -46.47 95.45 78.63 -44.29 95.35 79.71 -45.38 2 0 22.24 -999 ? CL CL C 129 >ALA^C 74 97.55 81.50 -51.82 98.27 82.42 -52.76 97.91 81.96 -52.29 2 0 28.16 -999 ? CL CL B 129 >LEU^C 75 99.28 77.24 -50.30 98.02 76.57 -48.72 98.65 76.91 -49.51 3 0 27.56 -999 ? CL CL C 129 >ARG^C 76 105.54 81.89 -51.05 106.65 84.23 -49.40 106.10 83.06 -50.22 2 0 33.92 -999 ? CL CL B 129 >ASN^C 77 107.30 77.29 -48.98 108.48 78.56 -50.20 107.89 77.93 -49.59 2 0 33.36 -999 ? CL CL B 129 >THR^C 78 104.14 73.49 -48.73 101.98 73.30 -49.11 103.06 73.40 -48.92 2 0 28.24 -999 ? CL CL C 129 >VAL^C 79 105.89 70.46 -47.21 107.96 70.66 -46.61 106.92 70.56 -46.91 3 0 29.39 -999 ? CL CL C 129 >ILE^C 80 102.54 67.07 -47.06 101.05 67.08 -47.17 101.79 67.07 -47.12 3 0 26.57 -999 ? CL CL C 129 >THR^C 81 105.72 64.55 -44.54 107.87 64.94 -44.19 106.79 64.74 -44.37 2 0 28.72 -999 ? CL CL C 129 >THR^C 82 104.35 61.24 -43.23 103.23 60.37 -44.92 103.79 60.81 -44.08 2 0 23.56 -999 ? CL CL A 129 >TYR^C 83 106.70 61.17 -39.39 108.02 63.54 -39.97 107.36 62.36 -39.68 3 0 26.27 -999 ? CL CL C 129 >GLY^C 84 104.77 55.44 -40.68 104.47 56.12 -41.07 104.62 55.78 -40.88 1 0 24.82 -999 ? CL CL A 129 >HIS^C 85 100.49 52.59 -40.39 100.40 51.57 -38.55 100.44 52.08 -39.47 3 0 23.16 -999 ? CL CL A 129 >ASP^C 86 98.39 56.19 -38.35 99.60 55.15 -36.99 99.00 55.67 -37.67 2 0 23.12 -999 ? CL CL C 129 >MET?C 87 101.11 60.35 -38.47 102.99 62.96 -36.72 102.05 61.66 -37.59 2 0 21.10 -999 ? CL CL C 129 >ALA^C 88 101.90 63.39 -40.59 101.03 63.37 -41.82 101.46 63.38 -41.21 2 0 22.84 -999 ? CL CL C 129 >VAL^C 89 103.05 66.99 -40.39 104.49 67.79 -38.99 103.77 67.39 -39.69 3 0 22.34 -999 ? CL CL C 129 >ALA^C 90 101.85 69.57 -42.99 100.42 69.55 -43.49 101.13 69.56 -43.24 2 0 22.61 -999 ? CL CL C 129 >SER^C 91 103.64 72.95 -43.07 105.41 72.14 -41.61 104.53 72.54 -42.34 2 0 24.66 -999 ? CL CL C 129 >THR^C 92 103.00 75.79 -45.49 101.15 76.17 -46.51 102.08 75.98 -46.00 2 0 26.08 -999 ? CL CL C 129 >GLU^C 93 105.96 79.95 -45.75 107.72 80.63 -46.81 106.84 80.29 -46.28 2 0 31.51 -999 ? CL CL C 129 >PHE^C 94 98.83 81.51 -45.44 98.16 82.08 -42.76 98.50 81.79 -44.10 3 0 24.69 -999 ? CL CL C 129 >THR^C 95 99.92 85.14 -48.37 101.51 85.07 -49.86 100.71 85.11 -49.12 2 0 31.97 -999 ? CL CL C 129 >ARG^C 96 94.28 86.51 -46.29 94.08 84.26 -44.17 94.18 85.39 -45.23 2 0 24.31 -999 ? CL CL C 129 >THR^C 97 96.29 89.95 -51.83 94.80 89.38 -53.40 95.54 89.67 -52.62 2 0 29.17 -999 ? CL CL B 129 >GLY^C 98 95.48 92.49 -49.08 96.17 92.05 -49.16 95.83 92.27 -49.12 1 0 33.38 -999 ? CL CL C 129 >ILE^C 102 105.24 85.86 -44.92 105.22 85.52 -46.29 105.23 85.69 -45.61 3 0 31.19 -999 ? CL CL C 129 >GLY^C 103 101.51 83.72 -43.08 102.15 83.46 -43.54 101.83 83.59 -43.31 1 0 26.43 -999 ? CL CL C 129 >ARG^C 104 105.08 82.46 -41.08 106.56 82.47 -38.36 105.82 82.46 -39.72 2 0 26.38 -999 ? CL CL C 129 >GLN^C 105 98.17 76.17 -41.10 96.60 75.75 -42.46 97.38 75.96 -41.78 2 0 20.30 -999 ? CL CL C 129 >MET?C 106 101.74 74.01 -39.35 105.30 72.96 -37.24 103.52 73.48 -38.30 2 0 22.01 -999 ? CL CL C 129 >GLN^C 107 97.54 72.04 -40.02 96.28 71.88 -41.73 96.91 71.96 -40.88 2 0 18.89 -999 ? CL CL C 129 >THR^C 108 100.01 67.61 -37.12 101.43 67.13 -35.56 100.72 67.37 -36.34 2 0 18.06 -999 ? CL CL C 129 >TRP^C 109 97.95 67.11 -40.99 94.20 67.26 -42.17 96.07 67.19 -41.58 3 0 18.92 -999 ? CL CL C 129 >VAL^C 110 96.93 61.48 -37.01 97.53 61.06 -34.97 97.23 61.27 -35.99 3 0 17.49 -999 ? CL CL C 129 >LYS^C 111 94.84 58.73 -38.66 94.21 53.88 -42.04 94.53 56.30 -40.35 2 0 20.47 -999 ? CL CL A 129 >MET?C 112 91.96 57.76 -36.34 92.47 60.26 -33.63 92.22 59.01 -34.99 2 0 14.34 -999 ? CL CL C 129 >PRO^C 113 89.66 54.36 -34.87 89.82 55.53 -36.75 89.74 54.94 -35.81 3 0 19.02 -999 ? CL CL C 129 >GLU^C 114 87.05 59.85 -36.57 87.99 59.11 -34.78 87.52 59.48 -35.68 2 0 14.88 -999 ? CL CL C 129 >GLY^C 115 89.73 59.33 -40.54 89.93 59.44 -39.76 89.83 59.39 -40.15 1 0 19.09 -999 ? CL CL C 129 >TRP^C 116 93.93 60.18 -43.49 97.47 59.81 -41.82 95.70 59.99 -42.66 3 0 22.09 -999 ? CL CL C 129 >ARG^C 117 89.36 64.01 -37.29 87.40 62.56 -39.24 88.38 63.29 -38.26 2 0 16.02 -999 ? CL CL C 129 >ILE^C 118 94.14 68.89 -37.58 94.43 70.05 -38.41 94.28 69.47 -37.99 3 0 14.65 -999 ? CL CL C 129 >VAL^C 119 95.41 66.97 -33.41 96.59 65.13 -33.37 96.00 66.05 -33.39 3 0 12.93 -999 ? CL CL C 129 >ALA^C 120 97.38 70.27 -33.15 98.65 69.98 -32.40 98.02 70.13 -32.77 2 0 13.69 -999 ? CL CL C 129 >ALA^C 121 97.71 73.36 -35.40 96.50 73.56 -36.27 97.11 73.46 -35.84 2 0 14.81 -999 ? CL CL C 129 >HIS^C 122 101.68 77.71 -34.10 102.65 79.31 -33.15 102.16 78.51 -33.63 3 0 19.06 -999 ? CL CL C 129 >VAL^C 123 98.82 79.54 -37.57 97.12 79.51 -38.94 97.97 79.52 -38.26 3 0 19.18 -999 ? CL CL C 129 >SER^C 124 100.74 82.83 -37.31 103.10 82.20 -37.27 101.92 82.51 -37.29 2 0 23.20 -999 ? CL CL C 129 >LEU^C 125 101.15 87.18 -39.20 99.27 87.34 -40.28 100.21 87.26 -39.74 3 0 25.71 -999 ? CL CL C 129 >MET?C 126 105.72 86.40 -39.35 108.87 85.25 -41.79 107.30 85.82 -40.57 2 0 31.08 -999 ? CL CL C 129 >GLY^D 0 49.06 96.65 -33.40 49.36 97.21 -33.92 49.21 96.93 -33.66 1 0 29.80 -999 ? CL CL D 129 >MET?D 1 48.62 95.03 -36.81 51.45 94.13 -38.15 50.03 94.58 -37.48 2 0 28.33 -999 ? CL CL D 129 >LEU^D 2 46.11 97.93 -39.74 45.44 99.38 -38.19 45.78 98.65 -38.97 3 0 35.26 -999 ? CL CL D 129 >PRO^D 3 43.04 95.71 -42.09 45.10 94.84 -41.89 44.07 95.27 -41.99 3 0 36.24 -999 ? CL CL D 129 >ASP^D 4 46.79 97.75 -45.68 46.52 99.27 -44.27 46.65 98.51 -44.97 2 0 37.41 -999 ? CL CL D 129 >ASP^D 5 50.37 96.25 -41.36 49.69 98.16 -40.70 50.03 97.21 -41.03 2 0 32.88 -999 ? CL CL D 129 >VAL^D 6 50.24 92.36 -43.88 49.01 90.75 -42.99 49.63 91.56 -43.43 3 0 31.29 -999 ? CL CL D 129 >ASN^D 7 51.70 90.24 -47.62 51.84 88.27 -46.84 51.77 89.25 -47.23 2 0 30.85 -999 ? CL CL D 129 >GLN^D 8 53.54 96.16 -45.88 53.94 98.13 -45.10 53.74 97.15 -45.49 2 0 32.53 -999 ? CL CL D 129 >ALA^D 9 55.69 93.75 -51.18 55.39 94.47 -52.49 55.54 94.11 -51.83 2 0 35.10 -999 ? CL CL D 129 >VAL^D 11 59.19 93.49 -46.83 58.43 94.18 -44.91 58.81 93.83 -45.87 3 0 28.20 -999 ? CL CL D 129 >LEU^D 12 56.67 89.97 -48.93 55.44 88.19 -48.84 56.06 89.08 -48.88 3 0 30.02 -999 ? CL CL D 129 >ALA^D 13 60.74 90.11 -50.98 60.94 91.23 -52.00 60.84 90.67 -51.49 2 0 31.05 -999 ? CL CL D 129 >ASP^D 14 63.54 91.53 -47.18 63.81 93.48 -47.82 63.68 92.50 -47.50 2 0 27.52 -999 ? CL CL D 129 >VAL^D 15 62.13 87.75 -46.06 60.71 87.82 -44.39 61.42 87.79 -45.23 3 0 23.96 -999 ? CL CL D 129 >THR^D 16 61.61 85.42 -49.02 60.10 85.21 -50.52 60.86 85.32 -49.77 2 0 28.44 -999 ? CL CL D 129 >ALA^D 17 65.23 85.88 -50.09 65.88 87.18 -50.56 65.55 86.53 -50.32 2 0 26.94 -999 ? CL CL D 129 >ALA^D 18 66.51 85.11 -46.53 66.24 85.90 -45.23 66.37 85.50 -45.88 2 0 21.57 -999 ? CL CL D 129 >PHE^D 19 62.09 80.76 -46.64 60.92 78.24 -46.93 61.50 79.50 -46.79 3 0 24.01 -999 ? CL CL D 129 >TYR^D 20 63.79 80.64 -51.29 61.18 79.77 -51.83 62.49 80.21 -51.56 3 0 27.97 -999 ? CL CL D 129 >ARG^D 21 71.50 84.01 -47.23 73.85 84.97 -45.52 72.67 84.49 -46.38 2 0 20.73 -999 ? CL CL D 129 >TYR^D 22 67.44 78.74 -43.16 67.49 76.94 -41.01 67.46 77.84 -42.08 3 0 17.52 -999 ? CL CL D 129 >GLU^D 23 65.41 75.40 -49.12 64.81 73.78 -47.86 65.11 74.59 -48.49 2 0 24.49 -999 ? CL CL D 129 >ALA^D 25 72.34 76.44 -46.33 72.34 77.58 -45.33 72.34 77.01 -45.83 2 0 20.03 -999 ? CL CL D 129 >LEU^D 26 68.83 73.84 -44.31 67.67 72.87 -42.84 68.25 73.36 -43.57 3 0 19.77 -999 ? CL CL D 129 >THR^D 27 70.41 71.33 -47.57 68.87 71.98 -48.94 69.64 71.66 -48.25 2 0 25.09 -999 ? CL CL D 129 >GLY^D 28 74.11 72.03 -48.24 73.79 72.07 -47.47 73.95 72.05 -47.85 1 0 24.21 -999 ? CL CL D 129 >ASN^D 29 75.38 70.46 -44.12 75.55 70.12 -42.00 75.47 70.29 -43.06 2 0 19.54 -999 ? CL CL D 129 >ASP^D 30 76.16 76.40 -45.40 77.49 78.05 -45.35 76.83 77.22 -45.37 2 0 20.62 -999 ? CL CL D 129 >VAL^D 31 76.61 75.61 -40.55 77.04 74.14 -39.02 76.82 74.88 -39.79 3 0 15.85 -999 ? CL CL D 129 >ALA^D 32 78.15 79.10 -40.71 79.29 79.50 -41.62 78.72 79.30 -41.16 2 0 17.56 -999 ? CL CL D 129 >VAL^D 33 75.10 80.54 -42.51 74.71 80.99 -44.59 74.90 80.77 -43.55 3 0 18.29 -999 ? CL CL D 129 >LEU^D 34 72.72 76.94 -40.18 71.79 75.41 -41.41 72.26 76.18 -40.80 3 0 15.83 -999 ? CL CL D 129 >ASP^D 35 75.66 79.96 -36.93 75.99 80.66 -34.97 75.82 80.31 -35.95 2 0 10.18 -999 ? CL CL D 129 >GLU^D 36 74.52 85.40 -40.74 74.64 85.74 -42.81 74.58 85.57 -41.78 2 0 18.42 -999 ? CL CL D 129 >LEU^D 37 69.99 82.51 -40.93 70.04 83.48 -42.91 70.01 82.99 -41.92 3 0 16.93 -999 ? CL CL D 129 >PHE^D 38 68.57 79.81 -35.85 66.58 77.94 -36.43 67.57 78.88 -36.14 3 0 11.82 -999 ? CL CL D 129 >TRP^D 39 68.34 87.24 -31.98 65.78 86.93 -29.01 67.06 87.08 -30.49 3 0 10.24 -999 ? CL CL D 129 >HIS^D 40 74.49 84.96 -30.93 76.13 84.16 -29.90 75.31 84.56 -30.41 3 0 7.31 -999 ? CL CL D 129 >ASP^D 41 69.10 85.54 -28.07 68.60 86.44 -26.19 68.85 85.99 -27.13 2 0 7.55 -999 ? CL CL D 129 >GLU^D 42 69.54 84.23 -23.20 71.02 85.79 -23.65 70.28 85.01 -23.43 2 0 6.22 -999 ? CL CL D 129 >LYS^D 43 65.85 82.66 -25.79 66.37 87.54 -24.61 66.11 85.10 -25.20 2 0 9.72 -999 ? CL CL D 129 >THR^D 44 65.95 81.28 -29.36 67.15 81.78 -31.05 66.55 81.53 -30.20 2 0 7.93 -999 ? CL CL D 129 >VAL^D 45 64.11 77.97 -29.63 62.42 77.49 -28.32 63.27 77.73 -28.97 3 0 10.12 -999 ? CL CL D 129 >ARG^D 46 66.74 73.93 -35.00 66.45 71.02 -36.02 66.59 72.48 -35.51 2 0 15.13 -999 ? CL CL D 129 >TYR^D 47 60.23 72.82 -30.22 59.55 73.80 -27.71 59.89 73.31 -28.96 3 0 14.69 -999 ? CL CL D 129 >GLY^D 48 63.40 69.58 -34.34 62.88 69.33 -33.72 63.14 69.45 -34.03 1 0 16.44 -999 ? CL CL D 129 >ALA^D 49 62.13 66.16 -35.44 62.61 65.45 -36.70 62.37 65.81 -36.07 2 0 20.88 -999 ? CL CL D 129 >GLY^D 50 63.87 64.31 -32.56 64.09 65.07 -32.58 63.98 64.69 -32.57 1 0 19.27 -999 ? CL CL D 129 >GLU^D 51 66.99 68.03 -31.91 66.63 66.88 -33.67 66.81 67.45 -32.79 2 0 16.56 -999 ? CL CL D 129 >ASN^D 52 63.25 69.92 -27.12 61.56 68.74 -27.55 62.40 69.33 -27.34 2 0 15.83 -999 ? CL CL D 129 >LEU^D 53 67.58 73.10 -29.61 68.83 71.47 -30.42 68.21 72.29 -30.02 3 0 9.94 -999 ? CL CL D 129 >TYR^D 54 64.95 75.15 -24.65 62.40 74.09 -24.68 63.67 74.62 -24.67 3 0 10.35 -999 ? CL CL D 129 >GLY^D 55 69.35 78.74 -26.78 69.17 78.19 -27.38 69.26 78.47 -27.08 1 0 -3.63 -999 ? CL CL D 129s >ILE^D 56 72.38 80.73 -30.00 72.69 80.71 -30.75 72.53 80.72 -30.38 3 0 -4.99 -999 ? CL CL D 129s >GLU^D 58 71.21 74.03 -25.57 69.46 73.32 -24.61 70.34 73.67 -25.09 2 0 7.39 -999 ? CL CL D 129 >ILE^D 59 70.54 76.10 -31.99 69.43 76.77 -32.55 69.99 76.43 -32.27 3 0 8.10 -999 ? CL CL D 129 >ARG^D 60 76.65 78.50 -31.75 78.13 81.14 -31.78 77.39 79.82 -31.76 2 0 8.57 -999 ? CL CL D 129 >ALA^D 61 75.96 71.88 -30.80 75.66 71.49 -29.34 75.81 71.69 -30.07 2 0 9.90 -999 ? CL CL D 129 >PHE^D 62 70.76 70.07 -33.82 69.25 69.00 -35.89 70.01 69.53 -34.86 3 0 14.30 -999 ? CL CL D 129 >ARG^D 63 72.33 73.68 -37.44 69.36 74.46 -37.99 70.84 74.07 -37.72 2 0 14.07 -999 ? CL CL D 129 >LEU^D 64 78.86 70.66 -34.79 80.10 72.38 -35.38 79.48 71.52 -35.08 3 0 12.25 -999 ? CL CL C 129 >ALA^D 65 76.48 66.72 -34.21 75.82 66.53 -32.87 76.15 66.62 -33.54 2 0 13.98 -999 ? CL CL C 129 >ARG^D 66 71.05 68.08 -38.82 68.22 68.66 -39.87 69.63 68.37 -39.35 2 0 18.85 -999 ? CL CL D 129 >PRO^D 67 73.02 62.41 -38.86 74.35 64.16 -39.39 73.68 63.28 -39.13 3 0 20.42 -999 ? CL CL C 129 >ALA^D 69 73.81 62.56 -45.54 74.14 61.10 -45.36 73.98 61.83 -45.45 2 0 25.54 -999 ? CL CL C 129 >GLY^D 70 70.24 62.89 -46.90 70.65 63.48 -46.59 70.44 63.18 -46.75 1 0 27.54 -999 ? CL CL D 129 >LEU^D 71 71.08 67.52 -45.72 71.85 68.10 -43.76 71.46 67.81 -44.74 3 0 22.86 -999 ? CL CL D 129 >ASP^D 72 69.04 67.18 -50.81 68.23 68.38 -52.37 68.63 67.78 -51.59 2 0 29.64 -999 ? CL CL D 129 >ARG^D 73 64.06 69.83 -46.45 63.93 71.88 -44.19 63.99 70.86 -45.32 2 0 22.15 -999 ? CL CL D 129 >ALA^D 74 61.88 69.17 -51.85 61.21 68.28 -52.90 61.54 68.72 -52.37 2 0 31.91 -999 ? CL CL D 129 >LEU^D 75 60.12 73.44 -50.26 61.41 74.10 -48.64 60.77 73.77 -49.45 3 0 27.42 -999 ? CL CL D 129 >ARG^D 76 54.15 68.69 -51.19 53.07 66.38 -49.46 53.61 67.53 -50.33 2 0 33.75 -999 ? CL CL D 129 >ASN^D 77 52.00 73.38 -49.12 50.93 71.99 -50.29 51.47 72.69 -49.70 2 0 33.84 -999 ? CL CL D 129 >THR^D 78 55.34 77.06 -48.82 57.48 77.35 -49.25 56.41 77.21 -49.03 2 0 28.26 -999 ? CL CL D 129 >VAL^D 79 53.65 80.15 -47.29 51.51 79.87 -46.79 52.58 80.01 -47.04 3 0 29.36 -999 ? CL CL D 129 >ILE^D 80 56.83 83.70 -46.96 58.28 83.78 -47.03 57.56 83.74 -46.99 3 0 26.47 -999 ? CL CL D 129 >THR^D 81 53.52 86.11 -44.51 51.45 85.78 -44.13 52.49 85.94 -44.32 2 0 28.71 -999 ? CL CL D 129 >THR^D 82 55.03 89.38 -43.21 56.11 90.23 -44.91 55.57 89.81 -44.06 2 0 27.41 -999 ? CL CL D 129 >TYR^D 83 52.51 89.53 -39.47 51.30 87.12 -40.13 51.91 88.32 -39.80 3 0 26.42 -999 ? CL CL D 129 >GLY^D 84 54.58 95.23 -40.77 54.92 94.56 -41.18 54.75 94.89 -40.98 1 0 28.05 -999 ? CL CL D 129 >HIS^D 85 58.77 98.13 -40.30 58.69 99.11 -38.44 58.73 98.62 -39.37 3 0 27.00 -999 ? CL CL D 129 >ASP^D 86 60.79 94.39 -38.32 59.49 95.38 -36.98 60.14 94.88 -37.65 2 0 23.19 -999 ? CL CL D 129 >MET?D 87 58.21 90.18 -38.59 55.73 87.87 -36.01 56.97 89.03 -37.30 2 0 21.31 -999 ? CL CL D 129 >ALA^D 88 57.42 87.17 -40.71 58.38 87.17 -41.91 57.90 87.17 -41.31 2 0 22.82 -999 ? CL CL D 129 >VAL^D 89 56.22 83.59 -40.44 54.81 82.70 -39.09 55.51 83.14 -39.76 3 0 22.42 -999 ? CL CL D 129 >ALA^D 90 57.47 81.13 -43.09 58.91 81.21 -43.57 58.19 81.17 -43.33 2 0 22.67 -999 ? CL CL D 129 >SER^D 91 55.66 77.76 -43.22 54.00 78.42 -41.57 54.83 78.09 -42.40 2 0 24.58 -999 ? CL CL D 129 >THR^D 92 56.38 74.82 -45.46 58.23 74.40 -46.42 57.30 74.61 -45.94 2 0 25.97 -999 ? CL CL D 129 >GLU^D 93 53.41 70.78 -45.84 51.64 70.26 -46.90 52.53 70.52 -46.37 2 0 31.46 -999 ? CL CL D 129 >PHE^D 94 60.53 69.11 -45.40 61.31 68.31 -42.82 60.92 68.71 -44.11 3 0 24.69 -999 ? CL CL D 129 >THR^D 95 59.52 65.53 -48.53 57.85 65.41 -49.95 58.68 65.47 -49.24 2 0 32.06 -999 ? CL CL D 129 >ARG^D 96 64.79 64.44 -46.28 65.73 66.42 -44.08 65.26 65.43 -45.18 2 0 24.04 -999 ? CL CL D 129 >THR^D 97 63.35 60.51 -51.69 64.51 60.28 -53.55 63.93 60.40 -52.62 2 0 33.73 -999 ? CL CL A 129 >GLY^D 98 64.21 58.25 -48.75 63.52 58.64 -48.87 63.87 58.45 -48.81 1 0 32.94 -999 ? CL CL D 129 >SER^D 99 61.01 58.85 -46.75 59.77 60.07 -45.05 60.39 59.46 -45.90 2 0 30.71 -999 ? CL CL D 129 >THR^D 100 57.24 58.21 -46.98 56.27 56.26 -47.24 56.76 57.24 -47.11 2 0 36.08 -999 ? CL CL D 129 >GLY^D 103 57.93 66.88 -43.02 57.28 67.12 -43.49 57.61 67.00 -43.26 1 0 26.33 -999 ? CL CL D 129 >ARG^D 104 54.44 68.08 -41.08 52.76 68.11 -38.51 53.60 68.10 -39.80 2 0 26.47 -999 ? CL CL D 129 >GLN^D 105 61.23 74.39 -41.13 62.72 75.17 -42.43 61.98 74.78 -41.78 2 0 20.18 -999 ? CL CL D 129 >MET?D 106 57.65 76.59 -39.35 53.99 77.68 -37.39 55.82 77.14 -38.37 2 0 22.13 -999 ? CL CL D 129 >GLN^D 107 61.80 78.53 -40.04 63.12 78.79 -41.74 62.46 78.66 -40.89 2 0 18.83 -999 ? CL CL D 129 >THR^D 108 59.33 83.04 -37.21 57.97 83.55 -35.63 58.65 83.29 -36.42 2 0 18.07 -999 ? CL CL D 129 >TRP^D 109 61.45 83.54 -41.13 65.21 83.35 -42.27 63.33 83.45 -41.70 3 0 18.96 -999 ? CL CL D 129 >VAL^D 110 62.38 89.19 -37.09 61.69 89.52 -35.02 62.03 89.35 -36.06 3 0 17.58 -999 ? CL CL D 129 >LYS^D 111 64.48 91.99 -38.71 64.71 96.91 -42.99 64.60 94.45 -40.85 2 0 25.57 -999 ? CL CL D 129 >MET?D 112 67.39 92.93 -36.42 66.95 90.43 -33.84 67.17 91.68 -35.13 2 0 14.47 -999 ? CL CL D 129 >PRO^D 113 69.77 96.25 -34.88 69.51 95.18 -36.82 69.64 95.71 -35.85 3 0 19.05 -999 ? CL CL D 129 >GLU^D 114 72.08 90.81 -36.72 71.29 91.48 -34.84 71.68 91.15 -35.78 2 0 14.88 -999 ? CL CL D 129 >GLY^D 115 69.45 91.40 -40.67 69.30 91.29 -39.87 69.37 91.35 -40.27 1 0 19.26 -999 ? CL CL D 129 >TRP^D 116 65.21 90.46 -43.56 61.70 90.81 -41.84 63.46 90.63 -42.70 3 0 22.18 -999 ? CL CL D 129 >ARG^D 117 69.91 86.62 -37.36 71.94 88.06 -39.21 70.92 87.34 -38.29 2 0 15.96 -999 ? CL CL D 129 >ILE^D 118 65.25 81.72 -37.66 65.00 80.59 -38.49 65.12 81.15 -38.07 3 0 14.66 -999 ? CL CL D 129 >VAL^D 119 63.92 83.59 -33.46 62.77 85.44 -33.39 63.35 84.52 -33.43 3 0 12.94 -999 ? CL CL D 129 >ALA^D 120 61.88 80.37 -33.17 60.58 80.64 -32.40 61.23 80.51 -32.78 2 0 13.80 -999 ? CL CL D 129 >ALA^D 121 61.64 77.28 -35.44 62.92 77.05 -36.22 62.28 77.16 -35.83 2 0 14.71 -999 ? CL CL D 129 >HIS^D 122 57.69 72.86 -34.13 56.74 71.23 -33.18 57.21 72.04 -33.66 3 0 19.08 -999 ? CL CL D 129 >VAL^D 123 60.35 70.98 -37.58 62.11 70.94 -38.89 61.23 70.96 -38.23 3 0 19.29 -999 ? CL CL D 129 >SER^D 124 58.66 67.61 -37.34 56.37 68.29 -37.09 57.51 67.95 -37.21 2 0 23.07 -999 ? CL CL D 129 >LEU^D 125 58.12 63.38 -39.46 60.08 63.16 -40.38 59.10 63.27 -39.92 3 0 25.86 -999 ? CL CL D 129 >MET?D 126 53.64 64.04 -39.47 50.48 65.26 -41.99 52.06 64.65 -40.73 2 0 31.23 -999 ? CL CL D 129