REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 10-JUN-09 3HSA COMPND PLECKSTRIN HOMOLOGY DOMAIN; COMPND 3 CHAIN: A, B, C, D, E; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: SHEWANELLA AMAZONENSIS SB2B; SOURCE 3 ORGANISM_TAXID: 326297; SOURCE 4 GENE: SAMA_0678, YP_926556.1; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 8 13 HET MLY A 18 11 HET MLY A 38 11 HET MSE A 39 8 HET MLY A 49 11 HET MLY A 56 11 HET MLY A 62 11 HET MLY A 63 11 HET MLY A 72 11 HET MSE A 87 8 HET MLY A 92 11 HET MLY A 104 11 HET MLY A 107 11 HET MLY A 117 11 HET MSE B 8 8 HET MLY B 18 11 HET MLY B 38 11 HET MSE B 39 8 HET MLY B 49 11 HET MLY B 56 11 HET MLY B 62 5 HET MLY B 63 11 HET MLY B 72 11 HET MSE B 87 8 HET MLY B 92 11 HET MLY B 104 9 HET MLY B 107 11 HET MLY B 117 9 HET MLY C 18 5 HET MLY C 38 11 HET MSE C 39 8 HET MLY C 49 11 HET MLY C 56 11 HET MLY C 62 11 HET MLY C 63 11 HET MLY C 72 11 HET MSE C 87 8 HET MLY C 92 11 HET MLY C 104 11 HET MLY C 107 11 HET MLY C 117 11 HET MLY D 18 11 HET MLY D 38 11 HET MSE D 39 8 HET MLY D 49 11 HET MLY D 56 11 HET MLY D 62 9 HET MLY D 63 9 HET MLY D 72 11 HET MSE D 87 8 HET MLY D 92 11 HET MLY D 104 11 HET MLY D 107 11 HET MLY D 117 11 HET MLY E 18 5 HET MLY E 38 11 HET MSE E 39 8 HET MLY E 49 9 HET MLY E 56 11 HET MLY E 62 5 HET MLY E 63 5 HET MLY E 72 11 HET MSE E 87 8 HET MLY E 92 11 HET MLY E 104 11 HET MLY E 107 9 HET MLY E 117 11 HET GOL A 126 6 HET GOL A 127 6 HET GOL A 128 6 HET GOL B1126 6 HET GOL C2126 6 HET GOL D3126 6 HET PEG D3127 7 HET PEG E4126 7 SITE 1 AC1 9 GLY A 9 SER A 12 GLU A 13 ALA A 36 SITE 1 AC2 8 GLU A 13 VAL A 14 LEU A 16 LEU A 35 SITE 1 AC3 8 VAL A 14 ASP A 15 LEU A 16 GLY A 17 SITE 1 AC4 5 HIS B 67 GLN B 98 GLU B 100 PRO B 101 SITE 1 AC5 8 HIS B 76 TRP B 94 HIS C 67 GLN C 98 SITE 1 AC6 4 GLY D 83 THR D 84 PHE D 85 ARG D 108 SITE 1 AC7 2 TYR A 66 GLN D 116 SITE 1 AC8 5 VAL A 79 GLN A 116 ILE E 26 TYR E 66 >MET?A 1 34.97 53.60 -82.89 35.13 57.88 -83.76 35.05 55.74 -83.32 2 0 10.26 -999 ? O2 GOL A 126 >GLY.A 2 31.45 52.03 -82.85 31.72 52.73 -83.29 31.58 52.38 -83.07 1 0 12.96 -999 ? CH1 MLY A 117 >PHE.A 3 28.75 50.34 -87.11 29.79 47.99 -88.20 29.27 49.17 -87.65 3 0 18.20 -999 ? O2 GOL A 126 >LEU~A 4 25.70 54.90 -83.89 24.75 54.74 -85.88 25.23 54.82 -84.88 3 0 11.28 -999 ? O MLY A 107 >ASP~A 5 30.98 56.12 -81.35 30.72 54.26 -80.37 30.85 55.19 -80.86 2 0 10.39 -999 ? CH1 MLY A 117 >ALA~A 6 30.87 59.45 -84.22 31.57 59.23 -85.57 31.22 59.34 -84.90 2 0 9.62 -999 ? O2 GOL A 126 >LEU~A 7 26.35 59.82 -86.09 24.47 60.64 -86.81 25.41 60.23 -86.45 3 0 10.09 -999 ? O1 GOL A 126 >MET?A 8 25.96 60.65 -81.70 23.74 57.00 -80.60 24.85 58.83 -81.15 2 0 6.80 -999 ? O MLY A 107 >GLY~A 9 28.89 62.90 -80.66 28.35 62.99 -81.30 28.62 62.94 -80.98 1 0 -3.63 -999 ? O2 GOL A 126s >ASN~A 10 28.32 65.04 -85.07 30.35 64.74 -85.74 29.34 64.89 -85.40 2 0 7.93 -999 ? O1 GOL A 126 >ALA~A 11 24.44 65.30 -82.79 23.53 64.04 -82.67 23.99 64.67 -82.73 2 0 5.95 -999 ? CH1 MLY A 38 >SER~A 12 24.82 67.01 -79.36 25.16 64.95 -78.05 24.99 65.98 -78.71 2 0 -2.76 -999 ? O1 GOL A 126s >GLU.A 13 30.21 69.38 -81.53 31.47 68.83 -83.15 30.84 69.11 -82.34 2 0 5.36 -999 ? C1 GOL A 127s >VAL.A 14 28.42 72.60 -79.54 27.06 73.56 -78.08 27.74 73.08 -78.81 3 0 4.20 -999 ? O1 GOL A 127s >ASP~A 15 31.25 75.86 -81.75 33.13 76.66 -82.26 32.19 76.26 -82.01 2 0 -3.42 -999 ? O1 GOL A 128s >LEU~A 16 33.97 74.66 -76.48 33.39 73.23 -75.00 33.68 73.95 -75.74 3 0 3.69 -999 ? O3 GOL A 128s >GLY~A 17 34.91 78.49 -78.73 34.09 78.39 -78.66 34.50 78.44 -78.69 1 0 -2.40 -999 ? N MLY A 18s >LEU~A 19 29.78 77.97 -75.96 27.99 77.33 -74.86 28.89 77.65 -75.41 3 0 4.64 -999 ? C MLY A 18 >ALA~A 20 33.08 80.55 -74.34 34.47 79.99 -74.38 33.77 80.27 -74.36 2 0 5.28 -999 ? C MLY A 18 >ALA~A 21 33.14 83.88 -76.14 33.28 84.11 -77.68 33.21 84.00 -76.91 2 0 3.62 -999 ? O MLY A 18 >GLU~A 22 28.50 84.22 -77.57 26.73 84.40 -78.67 27.62 84.31 -78.12 2 0 4.93 -999 ? O MLY A 18 >LEU~A 23 29.38 81.56 -71.39 27.58 80.36 -71.41 28.48 80.96 -71.40 3 0 5.84 -999 ? C1 PEG D3127 >SER~A 24 32.78 84.61 -70.70 33.85 86.08 -72.29 33.31 85.34 -71.49 2 0 5.72 -999 ? CH1 MLY D 117 >PRO~A 25 30.37 88.27 -71.28 31.36 87.19 -69.57 30.86 87.73 -70.43 3 0 5.09 -999 ? CH2 MLY D 117 >ILE~A 26 28.14 85.12 -66.47 26.91 84.92 -67.11 27.52 85.02 -66.79 3 0 4.19 -999 ? C1 PEG D3127 >LEU~A 27 33.10 82.19 -67.15 32.12 80.67 -68.35 32.61 81.43 -67.75 3 0 5.81 -999 ? CH1 MLY D 117 >GLY.A 28 35.13 83.16 -63.26 35.19 83.02 -64.10 35.16 83.09 -63.68 1 0 4.82 -999 ? CH1 MLY D 117 >ASP.A 29 39.46 85.40 -64.07 38.37 87.19 -63.78 38.91 86.29 -63.92 2 0 3.50 -999 ? CE MLY D 117 >ASN.A 30 40.27 80.58 -61.87 41.65 82.00 -61.12 40.96 81.29 -61.50 2 0 5.83 -999 ? CH1 MLY A 49 >GLU.A 31 34.46 78.41 -64.99 32.63 79.05 -64.17 33.55 78.73 -64.58 2 0 4.36 -999 ? CB MLY A 49 >GLU.A 32 38.81 75.22 -68.09 40.53 74.26 -68.89 39.67 74.74 -68.49 2 0 8.63 -999 ? N MLY A 49 >LEU^A 33 33.69 75.91 -71.76 32.12 77.42 -71.55 32.90 76.66 -71.66 3 0 7.95 -999 ? C MLY A 18 >GLN^A 34 36.66 71.75 -68.75 37.27 70.94 -66.90 36.97 71.35 -67.83 2 0 5.94 -999 ? N MLY A 49 >LEU^A 35 32.17 68.49 -71.98 33.37 66.67 -72.06 32.77 67.58 -72.02 3 0 -3.93 -999 ? O2 GOL A 127s >ALA^A 36 28.89 70.81 -73.73 28.84 72.25 -74.30 28.86 71.53 -74.02 2 0 4.21 -999 ? O1 GOL A 127s >TYR^A 37 26.61 66.73 -73.48 28.75 65.06 -72.74 27.68 65.89 -73.11 3 0 -3.91 -999 ? C3 GOL A 126s >MET?A 39 20.07 68.06 -75.99 22.12 65.47 -75.25 21.09 66.77 -75.62 2 0 3.91 -999 ? O MLY A 38 >VAL^A 40 16.44 68.32 -77.07 15.44 66.57 -76.21 15.94 67.44 -76.64 3 0 4.43 -999 ? CD MLY A 107 >ARG^A 41 12.57 70.18 -72.86 9.93 70.06 -74.53 11.25 70.12 -73.70 2 0 6.93 -999 ? CH1 MLY A 107 >ASP^A 42 18.51 71.25 -71.50 16.64 71.28 -70.53 17.57 71.26 -71.01 2 0 3.07 -999 ? NZ MLY A 104 >LEU^A 43 22.62 74.30 -73.86 24.51 74.79 -74.82 23.57 74.54 -74.34 3 0 4.96 -999 ? CA MLY A 38 >PHE^A 44 23.11 69.14 -69.99 20.74 67.92 -69.33 21.93 68.53 -69.66 3 0 5.16 -999 ? CG MLY A 104 >VAL^A 45 27.63 73.25 -70.28 27.85 75.31 -71.05 27.74 74.28 -70.67 3 0 8.12 -999 ? N MLY A 38 >PHE^A 46 29.34 69.15 -68.08 27.07 67.52 -67.70 28.20 68.33 -67.89 3 0 7.94 -999 ? C MLY A 117 >THR^A 47 32.85 73.96 -66.87 31.89 75.74 -65.94 32.37 74.85 -66.41 2 0 4.03 -999 ? N MLY A 49 >SER^A 48 35.82 73.21 -64.61 36.98 75.34 -64.56 36.40 74.28 -64.58 2 0 3.36 -999 ? N MLY A 49 >ARG^A 50 28.95 77.70 -62.89 29.34 80.69 -63.51 29.14 79.20 -63.20 2 0 6.59 -999 ? CA MLY D 117 >LEU^A 51 26.34 71.44 -64.43 24.92 70.62 -65.84 25.63 71.03 -65.13 3 0 8.07 -999 ? C MLY A 49 >ILE^A 52 26.16 76.79 -67.03 26.63 78.15 -67.00 26.39 77.47 -67.01 3 0 8.64 -999 ? C MLY A 49 >LEU^A 53 21.34 73.37 -66.58 20.50 71.46 -67.09 20.92 72.41 -66.83 3 0 4.84 -999 ? CE MLY A 104 >ILE^A 54 21.68 77.35 -71.12 22.57 78.37 -71.50 22.12 77.86 -71.31 3 0 7.09 -999 ? N MLY A 56 >ASP^A 55 16.41 75.18 -70.84 15.40 75.53 -68.95 15.91 75.36 -69.90 2 0 3.55 -999 ? CH2 MLY A 104 >GLN^A 57 13.11 78.06 -68.28 13.58 77.51 -66.25 13.35 77.79 -67.27 2 0 5.22 -999 ? O MLY A 56 >GLY^A 58 8.59 81.71 -69.27 8.46 80.93 -69.54 8.52 81.32 -69.40 1 0 4.23 -999 ? CG MLY A 63 >VAL^A 59 4.87 81.57 -70.08 3.89 83.33 -69.13 4.38 82.45 -69.60 3 0 6.97 -999 ? N MLY A 62 >THR^A 60 5.64 82.06 -73.81 4.81 84.06 -74.08 5.22 83.06 -73.95 2 0 4.52 -999 ? CE MLY A 62 >GLY^A 61 9.20 80.72 -73.86 9.00 81.48 -73.88 9.10 81.10 -73.87 1 0 2.44 -999 ? N MLY A 62 >VAL^A 64 16.48 82.20 -71.11 17.86 82.13 -72.75 17.17 82.16 -71.93 3 0 3.14 -999 ? C MLY A 63 >SER^A 65 17.55 80.47 -67.90 17.09 78.92 -66.03 17.32 79.69 -66.96 2 0 6.25 -999 ? CH2 MLY A 104 >TYR^A 66 22.17 81.84 -68.52 22.05 83.01 -71.05 22.11 82.43 -69.79 3 0 -4.01 -999 ? O2 PEG D3127s >HIS^A 67 19.88 76.04 -62.54 19.35 75.17 -60.71 19.62 75.60 -61.63 3 0 6.87 -999 ? CH2 MLY A 104 >SER^A 68 24.61 77.27 -62.31 25.74 79.33 -62.97 25.18 78.30 -62.64 2 0 8.30 -999 ? O MLY D 92 >ILE^A 69 24.15 72.79 -61.03 23.03 71.90 -61.11 23.59 72.35 -61.07 3 0 7.93 -999 ? N MLY A 72 >PRO^A 70 27.77 75.49 -57.46 27.66 73.80 -58.87 27.72 74.64 -58.16 3 0 4.66 -999 ? O MLY A 49 >TYR^A 71 30.64 69.73 -60.98 30.99 70.47 -63.67 30.81 70.10 -62.32 3 0 4.26 -999 ? O MLY A 49 >ALA^A 73 25.53 70.37 -55.18 24.94 71.71 -55.64 25.24 71.04 -55.41 2 0 3.70 -999 ? C MLY A 72 >ILE^A 74 25.21 66.80 -58.52 25.15 66.54 -59.96 25.18 66.67 -59.24 3 0 5.97 -999 ? C MLY A 72 >VAL^A 75 23.46 64.88 -54.45 22.45 65.42 -52.59 22.96 65.15 -53.52 3 0 5.87 -999 ? O MLY A 72 >HIS^A 76 20.27 61.30 -55.15 18.31 61.65 -54.51 19.29 61.47 -54.83 3 0 7.10 -999 ? O MLY A 92 >PHE^A 77 23.45 61.24 -61.13 25.88 59.99 -61.52 24.66 60.62 -61.32 3 0 6.13 -999 ? O MLY A 92 >GLN^A 78 17.04 57.32 -61.85 15.23 57.01 -60.79 16.14 57.17 -61.32 2 0 4.04 -999 ? CH2 MLY A 92 >VAL^A 79 18.66 57.94 -65.71 20.02 58.50 -67.33 19.34 58.22 -66.52 3 0 -4.54 -999 ? C2 PEG E4126s >GLU^A 80 13.22 55.53 -66.00 11.94 55.88 -64.34 12.58 55.71 -65.17 2 0 4.05 -999 ? CH2 MLY A 92 >THR^A 81 14.15 54.67 -70.12 13.73 52.73 -70.95 13.94 53.70 -70.54 2 0 4.00 -999 ? CA MLY E 63 >ALA^A 82 11.69 57.35 -71.43 12.09 58.76 -70.99 11.89 58.06 -71.21 2 0 6.93 -999 ? O MLY A 104 >GLY^A 83 9.33 58.10 -74.38 9.18 57.50 -73.83 9.26 57.80 -74.10 1 0 7.64 -999 ? CG MLY A 107 >THR^A 84 6.21 56.17 -75.55 4.26 56.77 -76.35 5.23 56.47 -75.95 2 0 10.57 -999 ? CH1 MLY A 107 >PHE^A 85 7.70 55.00 -80.01 5.64 56.19 -81.55 6.67 55.60 -80.78 3 0 9.98 -999 ? NZ MLY A 107 >ASP^A 86 10.80 52.06 -74.41 9.44 51.94 -72.75 10.12 52.00 -73.58 2 0 4.13 -999 ? CB MLY E 62 >MET?A 87 13.83 54.87 -77.19 13.97 52.95 -79.87 13.90 53.91 -78.53 2 0 9.16 -999 ? C MLY A 107 >ASP^A 88 14.06 59.10 -75.34 13.56 59.34 -77.37 13.81 59.22 -76.36 2 0 3.30 -999 ? CG MLY A 107 >ALA^A 89 16.00 58.61 -71.58 17.49 58.35 -71.38 16.74 58.48 -71.48 2 0 4.05 -999 ? O1 PEG E4126 >GLU^A 90 13.22 61.52 -67.04 11.19 61.45 -66.51 12.21 61.49 -66.77 2 0 4.57 -999 ? CE MLY A 92 >LEU^A 91 18.78 63.20 -66.95 20.66 63.77 -66.00 19.72 63.49 -66.48 3 0 3.58 -999 ? N MLY A 92 >LEU^A 93 20.10 66.50 -61.78 21.88 66.65 -63.04 20.99 66.57 -62.41 3 0 4.15 -999 ? C MLY A 92 >TRP^A 94 16.06 64.44 -55.83 16.24 61.26 -58.13 16.15 62.85 -56.98 3 0 5.02 -999 ? CB MLY A 92 >ILE^A 95 19.96 70.66 -57.00 20.10 71.66 -57.90 20.03 71.16 -57.45 3 0 8.39 -999 ? C MLY A 72 >SER^A 96 21.16 70.03 -52.65 22.56 70.77 -50.83 21.86 70.40 -51.74 2 0 5.92 -999 ? O MLY A 72 >GLY^A 97 18.19 71.63 -50.83 18.06 71.10 -51.41 18.12 71.37 -51.12 1 0 10.02 -999 ? O MLY A 72 >GLN^A 98 16.33 72.22 -55.12 14.93 73.71 -54.65 15.63 72.97 -54.88 2 0 8.94 -999 ? CH2 MLY D 92 >HIS^A 99 11.74 66.03 -51.26 10.97 64.13 -50.86 11.36 65.08 -51.06 3 0 11.42 -999 ? NZ MLY A 92 >GLU^A 100 9.74 67.82 -56.04 9.26 65.81 -55.60 9.50 66.81 -55.82 2 0 8.29 -999 ? NZ MLY A 92 >PRO^A 101 13.20 64.54 -59.45 14.08 66.40 -58.57 13.64 65.47 -59.01 3 0 4.85 -999 ? CB MLY A 92 >LEU^A 102 16.70 69.27 -62.41 17.14 71.36 -62.38 16.92 70.31 -62.39 3 0 4.62 -999 ? CE MLY A 104 >VAL^A 103 14.04 66.37 -64.83 12.28 65.13 -64.41 13.16 65.75 -64.62 3 0 3.11 -999 ? N MLY A 104 >GLU^A 105 13.30 64.14 -73.44 11.76 64.88 -74.71 12.53 64.51 -74.07 2 0 3.91 -999 ? CD MLY A 107 >LEU^A 106 18.84 62.27 -72.65 19.88 62.92 -70.88 19.36 62.59 -71.77 3 0 4.49 -999 ? N MLY A 107 >ARG^A 108 18.06 54.88 -79.10 18.03 52.11 -77.78 18.04 53.50 -78.44 2 0 7.18 -999 ? O1 PEG E4126 >GLY^A 109 20.61 59.91 -81.48 20.88 60.03 -80.67 20.75 59.97 -81.07 1 0 4.13 -999 ? O MLY A 107 >THR^A 110 22.59 62.21 -79.15 21.09 63.58 -78.35 21.84 62.90 -78.75 2 0 3.07 -999 ? O MLY A 107 >ASP^A 111 26.79 62.16 -76.74 28.45 60.97 -76.09 27.62 61.56 -76.42 2 0 -3.93 -999 ? O2 GOL A 126s >VAL^A 112 23.22 59.92 -74.04 21.10 59.27 -74.14 22.16 59.59 -74.09 3 0 5.04 -999 ? O MLY A 107 >VAL^A 113 25.81 57.46 -72.76 26.50 55.40 -73.18 26.15 56.43 -72.97 3 0 5.87 -999 ? N MLY A 117 >GLY^A 114 28.45 60.20 -72.87 27.74 60.23 -72.48 28.10 60.22 -72.67 1 0 4.48 -999 ? CB MLY A 117 >ILE^A 115 25.24 63.47 -71.22 23.99 64.22 -70.90 24.62 63.84 -71.06 3 0 6.25 -999 ? N MLY A 117 >GLN^A 116 23.75 58.79 -68.48 22.88 56.92 -68.95 23.32 57.86 -68.71 2 0 -3.37 -999 ? O2 PEG E4126s >THR^A 118 30.40 63.06 -67.80 30.67 64.62 -69.26 30.53 63.84 -68.53 2 0 4.36 -999 ? C MLY A 117 >ILE^A 119 26.43 63.31 -64.86 25.07 63.70 -64.73 25.75 63.51 -64.79 3 0 5.93 -999 ? C MLY A 117 >ALA^A 120 29.58 60.59 -63.04 29.64 59.10 -63.58 29.61 59.85 -63.31 2 0 3.56 -999 ? O MLY A 117 >ARG^A 121 35.71 63.07 -66.37 34.42 61.95 -68.98 35.07 62.51 -67.68 2 0 4.33 -999 ? CG MLY A 117 >TYR^A 122 32.33 67.18 -64.12 33.76 68.27 -66.26 33.04 67.73 -65.19 3 0 6.96 -999 ? N MLY A 49 >ALA^A 123 29.84 64.54 -59.46 28.37 64.12 -59.72 29.10 64.33 -59.59 2 0 6.48 -999 ? CH1 MLY E 72 >LEU^A 124 31.68 60.19 -58.60 29.86 59.04 -58.80 30.77 59.62 -58.70 3 0 4.05 -999 ? CB MLY E 49 >GLY^B 2 25.77 43.76 -11.66 25.36 44.14 -12.29 25.56 43.95 -11.97 1 0 7.66 -999 ? CH1 MLY B 38 >PHE^B 3 22.80 49.31 -11.54 22.37 52.10 -11.57 22.59 50.70 -11.55 3 0 7.77 -999 ? CH2 MLY B 38 >LEU^B 4 26.24 47.53 -7.20 25.77 48.59 -5.42 26.00 48.06 -6.31 3 0 12.36 -999 ? CH2 MLY B 38 >ASP^B 5 29.67 45.39 -10.95 29.64 43.82 -9.50 29.66 44.60 -10.23 2 0 11.56 -999 ? CH1 MLY B 38 >ALA^B 6 28.77 49.31 -13.16 27.47 49.42 -13.96 28.12 49.37 -13.56 2 0 8.19 -999 ? CH2 MLY B 38 >LEU^B 7 27.46 52.42 -9.67 25.67 53.53 -10.20 26.57 52.97 -9.94 3 0 11.75 -999 ? CH2 MLY B 38 >MET?B 8 31.78 51.58 -8.45 31.21 51.54 -5.47 31.49 51.56 -6.96 2 0 16.71 -999 ? CH2 MLY B 38 >GLY^B 9 33.98 52.51 -11.41 33.47 52.01 -11.66 33.73 52.26 -11.53 1 0 14.07 -999 ? NZ MLY B 117 >ALA^B 11 32.37 48.86 -15.64 31.95 47.90 -14.52 32.16 48.38 -15.08 2 0 10.90 -999 ? CH1 MLY B 38 >SER^B 12 29.95 49.12 -18.53 29.07 48.90 -20.75 29.51 49.01 -19.64 2 0 7.29 -999 ? N MLY B 38 >GLU^B 13 23.91 48.46 -16.95 22.31 49.84 -16.69 23.11 49.15 -16.82 2 0 4.19 -999 ? CD MLY B 38 >VAL^B 14 26.23 46.47 -21.04 25.34 47.16 -22.90 25.78 46.82 -21.97 3 0 4.67 -999 ? CE MLY B 38 >ASP^B 15 27.82 41.92 -21.37 29.40 40.51 -21.49 28.61 41.22 -21.43 2 0 3.54 -999 ? CB MLY B 18 >LEU^B 16 31.52 45.88 -24.16 31.09 47.95 -23.72 31.31 46.91 -23.94 3 0 6.76 -999 ? N MLY B 18 >GLY^B 17 32.28 41.54 -25.25 31.46 41.71 -25.22 31.87 41.63 -25.23 1 0 2.42 -999 ? N MLY B 18 >LEU^B 19 27.13 43.87 -27.08 25.54 45.14 -27.85 26.34 44.51 -27.47 3 0 4.65 -999 ? C MLY B 18 >ALA^B 20 30.49 42.57 -29.95 31.97 42.76 -29.59 31.23 42.67 -29.77 2 0 5.21 -999 ? C MLY B 18 >ALA^B 21 30.15 38.85 -30.68 30.22 37.72 -29.66 30.19 38.29 -30.17 2 0 3.61 -999 ? O MLY B 18 >GLU^B 22 25.35 38.62 -29.26 24.17 39.29 -27.69 24.76 38.95 -28.48 2 0 3.91 -999 ? O MLY B 18 >LEU^B 23 26.88 43.70 -33.15 25.23 44.79 -32.23 26.05 44.24 -32.69 3 0 6.92 -999 ? O MLY B 18 >SER^B 24 29.83 41.01 -35.43 31.68 39.59 -36.02 30.76 40.30 -35.73 2 0 4.89 -999 ? CH1 MLY E 117 >PRO^B 25 27.08 38.09 -37.34 28.19 39.97 -37.93 27.63 39.03 -37.63 3 0 5.54 -999 ? CH1 MLY E 117 >ILE^B 26 25.32 43.80 -39.03 24.10 43.58 -38.28 24.71 43.69 -38.66 3 0 5.79 -999 ? N MLY E 117 >LEU^B 27 30.61 45.15 -37.03 29.85 45.97 -35.10 30.23 45.56 -36.07 3 0 6.96 -999 ? CH1 MLY E 117 >GLY^B 28 32.60 46.29 -40.92 32.70 45.96 -40.16 32.65 46.13 -40.54 1 0 4.51 -999 ? CE MLY E 117 >ASP^B 29 36.54 43.66 -42.10 35.37 42.05 -42.81 35.95 42.85 -42.45 2 0 3.03 -999 ? NZ MLY E 117 >ASN^B 30 37.76 48.70 -41.25 36.04 49.71 -42.04 36.90 49.21 -41.65 2 0 4.18 -999 ? CH2 MLY B 49 >GLU^B 31 32.53 49.41 -36.99 30.60 49.55 -37.82 31.56 49.48 -37.40 2 0 4.39 -999 ? CB MLY B 49 >GLU^B 32 37.56 47.47 -33.54 37.52 45.31 -33.22 37.54 46.39 -33.38 2 0 10.10 -999 ? CG MLY B 49 >LEU^B 33 31.67 46.94 -30.35 29.95 46.77 -29.09 30.81 46.86 -29.72 3 0 7.56 -999 ? C MLY B 18 >GLN^B 34 35.01 51.68 -29.94 36.18 53.25 -30.71 35.60 52.47 -30.33 2 0 6.20 -999 ? N MLY B 49 >LEU^B 35 30.82 53.19 -25.38 32.42 54.28 -24.34 31.62 53.74 -24.86 3 0 8.62 -999 ? C MLY B 117 >ALA^B 36 27.04 50.91 -25.20 26.73 49.44 -25.60 26.89 50.17 -25.40 2 0 6.00 -999 ? N MLY B 38 >TYR^B 37 25.34 54.50 -22.67 27.69 55.92 -22.25 26.51 55.21 -22.46 3 0 5.81 -999 ? N MLY B 38 >MET?B 39 17.65 52.73 -22.23 15.15 54.83 -22.36 16.40 53.78 -22.30 2 0 3.45 -999 ? N MLY B 107 >VAL^B 40 15.21 50.37 -20.53 13.16 51.04 -20.19 14.19 50.70 -20.36 3 0 5.27 -999 ? CG MLY B 107 >ASP^B 42 16.33 50.59 -26.42 14.26 50.43 -26.72 15.30 50.51 -26.57 2 0 3.93 -999 ? N MLY B 56 >LEU^B 43 21.36 48.83 -27.09 21.79 47.00 -26.02 21.57 47.92 -26.56 3 0 5.04 -999 ? CH2 MLY B 56 >PHE^B 44 21.55 55.13 -26.95 19.27 56.76 -26.83 20.41 55.94 -26.89 3 0 5.16 -999 ? CG MLY B 104 >VAL^B 45 25.67 51.33 -29.38 25.78 49.23 -29.87 25.72 50.28 -29.62 3 0 8.42 -999 ? N MLY B 38 >PHE^B 46 28.29 55.43 -28.83 26.34 57.33 -28.10 27.32 56.38 -28.46 3 0 7.55 -999 ? C MLY B 117 >THR^B 47 31.27 51.81 -32.66 30.11 51.14 -34.38 30.69 51.47 -33.52 2 0 4.12 -999 ? N MLY B 49 >SER^B 48 34.44 53.39 -34.08 35.35 51.53 -35.36 34.90 52.46 -34.72 2 0 3.58 -999 ? N MLY B 49 >ARG^B 50 27.11 51.81 -37.88 27.02 48.95 -39.10 27.07 50.38 -38.49 2 0 6.45 -999 ? CA MLY E 117 >LEU^B 51 25.15 56.38 -33.02 23.84 56.48 -31.26 24.50 56.43 -32.14 3 0 8.04 -999 ? C MLY B 49 >ILE^B 52 24.15 50.67 -33.93 24.45 49.48 -34.78 24.30 50.08 -34.35 3 0 8.68 -999 ? C MLY B 49 >LEU^B 53 19.31 53.68 -32.28 19.73 55.67 -31.49 19.52 54.68 -31.88 3 0 4.65 -999 ? CE MLY B 104 >ILE^B 54 19.68 47.96 -30.80 20.46 46.76 -31.05 20.07 47.36 -30.93 3 0 4.62 -999 ? CH2 MLY B 56 >ASP^B 55 14.45 50.68 -30.88 15.66 52.47 -30.45 15.05 51.58 -30.66 2 0 2.74 -999 ? NZ MLY B 104 >GLN^B 57 10.13 49.24 -32.28 10.62 49.19 -34.33 10.38 49.22 -33.31 2 0 3.73 -999 ? CD MLY B 63 >GLY^B 58 5.68 46.13 -30.22 6.16 46.29 -29.57 5.92 46.21 -29.90 1 0 5.49 -999 ? CB MLY B 63 >VAL^B 59 3.84 44.51 -27.30 1.74 44.01 -27.83 2.79 44.26 -27.56 3 0 7.41 -999 ? N MLY B 62 >THR^B 60 6.16 41.44 -27.47 5.47 40.21 -29.11 5.81 40.83 -28.29 2 0 4.09 -999 ? CB MLY B 62 >GLY^B 61 9.36 43.37 -28.22 9.03 42.74 -28.65 9.19 43.06 -28.43 1 0 2.45 -999 ? N MLY B 62 >VAL^B 64 13.77 44.91 -33.59 15.19 43.78 -32.38 14.48 44.35 -32.98 3 0 3.14 -999 ? C MLY B 63 >SER^B 65 15.33 47.83 -35.47 14.54 49.92 -34.62 14.94 48.87 -35.04 2 0 5.68 -999 ? N MLY B 56 >TYR^B 66 19.82 45.97 -35.59 19.43 43.56 -34.25 19.62 44.76 -34.92 3 0 7.57 -999 ? CH2 MLY B 56 >HIS^B 67 18.03 54.22 -37.13 17.47 55.93 -38.18 17.75 55.07 -37.65 3 0 -4.73 -999 ? O3 GOL B1126s >SER^B 68 22.79 53.21 -37.95 23.70 50.99 -38.49 23.24 52.10 -38.22 2 0 8.39 -999 ? O MLY E 92 >ILE^B 69 23.21 57.88 -37.01 22.39 58.16 -36.56 22.80 58.02 -36.78 3 0 7.97 -999 ? O MLY B 49 >PRO^B 70 26.41 57.10 -41.39 26.67 57.40 -39.18 26.54 57.25 -40.29 3 0 4.88 -999 ? O MLY B 49 >TYR^B 71 30.33 58.66 -35.11 30.25 56.72 -33.11 30.29 57.69 -34.11 3 0 3.83 -999 ? C MLY B 49 >ALA^B 73 26.25 62.56 -40.56 25.40 61.44 -41.11 25.83 62.00 -40.83 2 0 3.65 -999 ? C MLY B 72 >ILE^B 74 25.80 63.31 -35.74 25.51 62.58 -34.50 25.65 62.94 -35.12 3 0 6.01 -999 ? N MLY B 72 >VAL^B 75 25.02 67.61 -37.70 24.04 68.53 -39.44 24.53 68.07 -38.57 3 0 6.31 -999 ? O MLY B 72 >HIS^B 76 22.13 70.54 -35.03 20.24 71.08 -35.76 21.18 70.81 -35.39 3 0 -4.78 -999 ? C3 GOL C2126s >PHE^B 77 24.44 66.43 -30.24 26.96 66.93 -29.14 25.70 66.68 -29.69 3 0 6.26 -999 ? O MLY B 92 >GLN^B 78 18.44 69.85 -27.48 16.82 70.99 -28.18 17.63 70.42 -27.83 2 0 4.59 -999 ? CD MLY B 92 >VAL^B 79 19.17 66.93 -24.77 20.03 65.35 -23.54 19.60 66.14 -24.15 3 0 5.59 -999 ? N MLY B 92 >GLU^B 80 14.10 69.89 -23.30 12.25 70.25 -24.24 13.18 70.07 -23.77 2 0 3.91 -999 ? CD MLY C 63 >THR^B 81 15.94 67.40 -19.49 17.89 67.02 -18.58 16.92 67.21 -19.03 2 0 6.25 -999 ? CB MLY C 63 >ALA^B 82 14.39 68.30 -16.11 12.90 67.96 -15.80 13.64 68.13 -15.95 2 0 3.37 -999 ? O MLY C 62 >GLY^B 83 17.29 66.64 -14.32 16.50 66.35 -14.43 16.90 66.49 -14.37 1 0 7.45 -999 ? O MLY C 62 >THR^B 84 16.08 64.61 -11.36 17.85 64.34 -10.13 16.97 64.47 -10.74 2 0 -10.76 -999 ? O MLY B 107s >PHE^B 85 12.42 68.73 -11.18 12.90 71.02 -9.61 12.66 69.88 -10.40 3 0 6.10 -999 ? O MLY C 62 >ASP^B 86 8.64 63.45 -11.70 8.10 61.49 -11.14 8.37 62.47 -11.42 2 0 8.21 -999 ? CH2 MLY B 107 >MET?B 87 10.08 63.95 -15.99 8.66 67.68 -17.35 9.37 65.81 -16.67 2 0 3.95 -999 ? CE MLY C 63 >ASP^B 88 11.27 60.93 -19.56 10.57 59.24 -18.48 10.92 60.08 -19.02 2 0 3.13 -999 ? NZ MLY B 107 >ALA^B 89 14.54 63.64 -20.90 16.02 63.63 -20.57 15.28 63.63 -20.73 2 0 5.31 -999 ? CH1 MLY C 63 >GLU^B 90 13.18 64.24 -26.74 11.27 65.00 -27.34 12.22 64.62 -27.04 2 0 4.73 -999 ? CE MLY B 92 >LEU^B 91 18.35 62.12 -27.27 20.33 61.96 -28.11 19.34 62.04 -27.69 3 0 3.51 -999 ? N MLY B 92 >LEU^B 93 20.41 62.54 -33.36 21.67 61.34 -32.01 21.04 61.94 -32.68 3 0 3.98 -999 ? C MLY B 92 >TRP^B 94 17.48 68.50 -36.66 17.68 69.39 -32.84 17.58 68.95 -34.75 3 0 -4.25 -999 ? C3 GOL C2126s >ILE^B 95 20.51 62.87 -39.76 20.37 61.40 -39.66 20.44 62.13 -39.71 3 0 4.90 -999 ? O1 GOL B1126 >SER^B 96 22.87 65.56 -42.63 24.42 65.74 -44.43 23.65 65.65 -43.53 2 0 5.90 -999 ? O MLY B 72 >GLY^B 97 20.42 66.45 -45.35 20.23 66.16 -44.64 20.32 66.30 -44.99 1 0 8.30 -999 ? O MLY E 72 >GLN^B 98 18.15 63.11 -42.95 16.88 62.03 -44.28 17.52 62.57 -43.61 2 0 -4.27 -999 ? O1 GOL B1126s >HIS^B 99 12.56 69.06 -42.37 11.08 70.30 -41.55 11.82 69.68 -41.96 3 0 8.19 -999 ? O2 GOL C2126 >GLU^B 100 10.96 66.18 -39.67 10.01 67.63 -38.45 10.49 66.90 -39.06 2 0 -7.17 -999 ? O2 GOL B1126s >PRO^B 101 14.32 66.63 -34.54 15.07 65.51 -36.38 14.70 66.07 -35.46 3 0 -4.98 -999 ? CG MLY B 92s >LEU^B 102 16.84 60.57 -35.04 16.60 58.42 -34.76 16.72 59.49 -34.90 3 0 4.07 -999 ? C3 GOL B1126 >VAL^B 103 13.97 61.76 -31.36 12.38 63.24 -31.03 13.17 62.50 -31.19 3 0 3.07 -999 ? N MLY B 104 >GLU^B 105 11.26 58.92 -23.27 9.32 58.09 -22.93 10.29 58.50 -23.10 2 0 3.55 -999 ? CD MLY B 107 >LEU^B 106 16.83 60.07 -22.23 18.38 60.26 -23.76 17.60 60.17 -23.00 3 0 4.45 -999 ? O MLY B 104 >ARG^B 108 14.28 61.53 -14.52 14.41 61.31 -11.40 14.34 61.42 -12.96 2 0 7.66 -999 ? C MLY B 107s >GLY^B 109 17.60 56.43 -14.69 17.67 56.82 -15.41 17.64 56.62 -15.05 1 0 -4.13 -999 ? O MLY B 107s >THR^B 110 19.20 56.29 -18.11 18.49 56.38 -20.17 18.85 56.33 -19.14 2 0 3.52 -999 ? O MLY B 107 >ASP^B 111 24.09 56.67 -18.17 25.86 57.71 -17.69 24.98 57.19 -17.93 2 0 8.02 -999 ? CB MLY B 117 >VAL^B 112 22.00 60.69 -20.06 20.18 61.66 -19.32 21.09 61.18 -19.69 3 0 6.57 -999 ? O MLY B 107 >VAL^B 113 25.26 62.39 -19.15 26.02 63.59 -17.51 25.64 62.99 -18.33 3 0 5.61 -999 ? N MLY B 117 >GLY^B 114 27.41 59.49 -20.44 26.78 59.91 -20.80 27.09 59.70 -20.62 1 0 4.58 -999 ? N MLY B 117 >ILE^B 115 23.80 59.10 -23.84 22.67 58.35 -24.32 23.24 58.73 -24.08 3 0 6.51 -999 ? N MLY B 117 >GLN^B 116 23.95 64.56 -23.33 23.30 65.78 -21.75 23.63 65.17 -22.54 2 0 5.82 -999 ? N MLY B 117 >THR^B 118 29.99 60.10 -25.76 29.95 57.95 -25.38 29.97 59.03 -25.57 2 0 4.34 -999 ? C MLY B 117 >ILE^B 119 26.62 62.29 -28.63 25.29 62.33 -29.10 25.95 62.31 -28.86 3 0 5.96 -999 ? N MLY B 117 >ALA^B 120 30.33 64.86 -28.19 30.42 65.65 -26.93 30.38 65.26 -27.56 2 0 3.52 -999 ? O MLY B 117 >ARG^B 121 35.03 59.35 -26.67 34.56 60.48 -23.81 34.80 59.92 -25.24 2 0 4.18 -999 ? CG MLY B 117 >TYR^B 122 32.21 58.64 -31.04 33.28 56.43 -29.79 32.75 57.54 -30.42 3 0 6.49 -999 ? N MLY B 49 >ALA^B 123 30.48 63.94 -33.33 28.98 64.11 -33.02 29.73 64.03 -33.17 2 0 6.77 -999 ? N MLY B 72 >LEU^B 124 32.93 67.52 -31.41 31.29 68.54 -30.46 32.11 68.03 -30.93 3 0 4.14 -999 ? CB MLY C 49 >VAL^C 14 29.62 85.15 -16.57 28.66 83.80 -18.01 29.14 84.48 -17.29 3 0 5.36 -999 ? CB MLY C 38 >ASP^C 15 32.23 83.07 -12.97 34.08 82.39 -12.17 33.15 82.73 -12.57 2 0 3.79 -999 ? N MLY C 18 >LEU^C 16 34.76 81.73 -18.30 34.19 82.59 -20.18 34.48 82.16 -19.24 3 0 6.65 -999 ? N MLY C 18 >GLY^C 17 35.87 79.07 -14.81 35.04 79.19 -14.83 35.45 79.13 -14.82 1 0 2.41 -999 ? N MLY C 18 >LEU^C 19 30.31 78.53 -16.99 28.64 78.38 -18.33 29.47 78.45 -17.66 3 0 4.60 -999 ? C MLY C 18 >ALA^C 20 33.43 75.29 -17.34 34.87 75.67 -17.62 34.15 75.48 -17.48 2 0 5.18 -999 ? C MLY C 18 >ALA^C 21 33.42 73.21 -14.14 33.91 73.66 -12.70 33.66 73.43 -13.42 2 0 3.79 -999 ? O MLY C 18 >GLU^C 22 28.94 74.76 -12.36 27.80 76.47 -11.88 28.37 75.61 -12.12 2 0 4.00 -999 ? O MLY C 18 >LEU^C 23 29.50 72.84 -18.94 27.98 74.02 -19.88 28.74 73.43 -19.41 3 0 7.03 -999 ? O MLY C 18 >SER^C 24 32.38 69.53 -17.44 32.93 69.23 -15.09 32.65 69.38 -16.27 2 0 6.92 -999 ? NZ MLY B 117 >PRO^C 25 29.19 67.20 -15.26 30.45 67.07 -17.12 29.82 67.13 -16.19 3 0 6.28 -999 ? NZ MLY B 117 >ILE^C 26 27.62 67.36 -21.22 26.39 68.07 -20.90 27.01 67.71 -21.06 3 0 5.40 -999 ? N MLY B 117 >LEU^C 27 32.97 69.63 -21.68 32.40 71.70 -21.70 32.69 70.67 -21.69 3 0 7.14 -999 ? NZ MLY B 117 >GLY^C 28 35.09 66.57 -24.01 35.09 67.19 -23.42 35.09 66.88 -23.71 1 0 4.67 -999 ? CE MLY B 117 >ASP^C 29 39.03 64.91 -21.64 38.67 64.17 -19.68 38.85 64.54 -20.66 2 0 4.52 -999 ? NZ MLY B 117 >ASN^C 30 40.70 67.40 -25.79 39.20 66.57 -27.10 39.95 66.99 -26.45 2 0 5.09 -999 ? CE MLY C 49 >GLU^C 31 34.85 71.37 -25.71 32.93 70.57 -26.04 33.89 70.97 -25.88 2 0 4.33 -999 ? CB MLY C 49 >GLU^C 32 39.53 76.40 -23.53 41.02 77.67 -24.52 40.27 77.04 -24.02 2 0 8.94 -999 ? N MLY C 49 >LEU^C 33 34.37 76.77 -21.54 32.81 78.00 -20.81 33.59 77.38 -21.17 3 0 7.55 -999 ? C MLY C 18 >GLN^C 34 37.62 79.04 -26.19 38.04 78.38 -28.16 37.83 78.71 -27.18 2 0 5.86 -999 ? N MLY C 49 >LEU^C 35 33.17 83.51 -25.54 34.40 84.99 -26.52 33.78 84.25 -26.03 3 0 8.51 -999 ? C MLY C 117 >ALA^C 36 29.76 82.81 -22.78 29.65 82.04 -21.45 29.71 82.42 -22.12 2 0 5.73 -999 ? N MLY C 38 >TYR^C 37 27.75 86.31 -25.30 29.95 87.22 -26.70 28.85 86.76 -26.00 3 0 5.94 -999 ? N MLY C 38 >MET?C 39 20.53 86.49 -21.99 22.32 86.79 -24.93 21.42 86.64 -23.46 2 0 3.84 -999 ? C MLY C 38 >VAL^C 40 17.19 86.28 -20.12 15.56 87.73 -20.27 16.38 87.00 -20.19 3 0 4.58 -999 ? CH2 MLY C 107 >ARG^C 41 13.30 82.18 -23.38 11.50 79.88 -24.41 12.40 81.03 -23.90 2 0 4.97 -999 ? CH1 MLY C 104 >ASP^C 42 19.26 82.21 -24.59 17.46 81.65 -25.59 18.36 81.93 -25.09 2 0 3.04 -999 ? NZ MLY C 104 >LEU^C 43 23.25 80.36 -21.00 25.10 80.48 -19.81 24.18 80.42 -20.41 3 0 4.88 -999 ? CA MLY C 38 >PHE^C 44 24.06 82.47 -27.06 21.61 83.19 -28.27 22.83 82.83 -27.67 3 0 5.33 -999 ? CG MLY C 104 >VAL^C 45 28.38 78.98 -24.55 28.50 77.80 -22.71 28.44 78.39 -23.63 3 0 8.20 -999 ? N MLY C 38 >PHE^C 46 30.55 81.03 -28.50 28.46 82.32 -29.83 29.50 81.68 -29.17 3 0 7.87 -999 ? C MLY C 117 >THR^C 47 33.65 76.18 -26.71 32.58 74.28 -26.42 33.12 75.23 -26.56 2 0 4.11 -999 ? N MLY C 49 >SER^C 48 36.60 75.26 -28.91 37.65 73.40 -27.84 37.12 74.33 -28.37 2 0 3.29 -999 ? N MLY C 49 >ARG^C 50 29.38 71.17 -28.15 29.46 68.99 -25.90 29.42 70.08 -27.02 2 0 6.37 -999 ? CA MLY B 117 >LEU^C 51 27.32 77.36 -30.42 25.97 78.99 -29.81 26.64 78.18 -30.11 3 0 8.16 -999 ? C MLY C 49 >ILE^C 52 26.66 74.31 -25.34 27.00 73.11 -24.54 26.83 73.71 -24.94 3 0 8.64 -999 ? C MLY C 49 >LEU^C 53 22.19 77.26 -27.92 21.25 79.12 -28.44 21.72 78.19 -28.18 3 0 4.82 -999 ? CE MLY C 104 >ILE^C 54 22.13 76.39 -21.93 22.85 75.71 -20.88 22.49 76.05 -21.41 3 0 6.02 -999 ? N MLY C 56 >ASP^C 55 16.82 77.26 -24.21 14.93 78.15 -24.18 15.87 77.70 -24.20 2 0 3.93 -999 ? N MLY C 56 >GLN^C 57 12.75 75.84 -21.85 11.93 73.88 -21.86 12.34 74.86 -21.85 2 0 3.23 -999 ? O MLY C 63 >GLY^C 58 10.07 80.73 -19.95 10.07 79.97 -19.61 10.07 80.35 -19.78 1 0 5.17 -999 ? O MLY C 56 >VAL^C 59 7.54 80.95 -17.12 6.36 82.82 -17.32 6.95 81.89 -17.22 3 0 7.73 -999 ? CH2 MLY C 62 >THR^C 60 5.79 77.67 -18.09 4.47 78.14 -19.74 5.13 77.90 -18.92 2 0 5.68 -999 ? CH2 MLY C 62 >GLY^C 61 9.13 75.85 -18.56 8.73 75.86 -17.88 8.93 75.85 -18.22 1 0 2.42 -999 ? N MLY C 62 >VAL^C 64 16.33 72.98 -19.82 17.78 73.92 -18.50 17.06 73.45 -19.16 3 0 3.12 -999 ? C MLY C 63 >SER^C 65 17.46 72.45 -23.42 17.18 72.60 -25.76 17.32 72.52 -24.59 2 0 5.92 -999 ? CH2 MLY C 104 >TYR^C 66 21.79 71.25 -21.62 21.33 71.81 -18.88 21.56 71.53 -20.25 3 0 7.67 -999 ? C MLY C 63 >HIS^C 67 20.47 72.89 -29.97 19.97 72.66 -31.99 20.22 72.77 -30.98 3 0 -4.41 -999 ? O3 GOL C2126s >SER^C 68 25.14 71.48 -29.19 26.05 70.14 -27.42 25.59 70.81 -28.31 2 0 8.27 -999 ? C MLY C 49 >ILE^C 69 25.04 74.43 -32.80 23.99 75.27 -33.27 24.51 74.85 -33.04 3 0 7.69 -999 ? C3 GOL C2126 >PRO^C 70 28.52 70.09 -34.19 28.52 72.27 -33.76 28.52 71.18 -33.97 3 0 4.60 -999 ? O MLY C 49 >TYR^C 71 31.85 76.68 -34.13 32.03 77.49 -31.46 31.94 77.09 -32.79 3 0 4.47 -999 ? O MLY C 49 >ALA^C 73 26.69 73.30 -38.88 25.98 72.46 -37.78 26.33 72.88 -38.33 2 0 3.70 -999 ? C MLY C 72 >ILE^C 74 26.68 78.08 -37.72 26.66 79.01 -36.61 26.67 78.54 -37.17 3 0 5.85 -999 ? CH1 MLY D 72 >VAL^C 75 25.50 77.70 -42.35 24.34 76.03 -43.00 24.92 76.86 -42.68 3 0 4.29 -999 ? CH2 MLY D 72 >HIS^C 76 22.40 81.23 -44.05 20.46 80.64 -44.59 21.43 80.94 -44.32 3 0 7.27 -999 ? O MLY C 92 >PHE^C 77 25.30 84.26 -38.83 27.89 85.36 -39.26 26.59 84.81 -39.04 3 0 6.11 -999 ? O MLY C 92 >GLN^C 78 19.22 88.39 -40.34 17.47 88.29 -41.46 18.34 88.34 -40.90 2 0 4.49 -999 ? CD MLY C 92 >VAL^C 79 20.68 89.85 -36.88 21.99 90.21 -35.18 21.34 90.03 -36.03 3 0 5.51 -999 ? N MLY C 92 >GLU^C 80 15.56 92.60 -38.66 14.20 91.79 -40.09 14.88 92.19 -39.37 2 0 4.30 -999 ? CE MLY D 63 >THR^C 81 16.25 94.99 -35.24 16.65 96.87 -36.20 16.45 95.93 -35.72 2 0 3.61 -999 ? O MLY D 62 >ALA^C 82 13.04 94.08 -33.37 13.13 92.57 -33.04 13.09 93.33 -33.20 2 0 5.29 -999 ? NZ MLY D 63 >GLY^C 83 10.63 95.21 -30.64 10.70 95.56 -31.41 10.67 95.38 -31.02 1 0 6.95 -999 ? NZ MLY D 63 >THR^C 84 8.84 98.53 -30.42 8.20 99.73 -28.75 8.52 99.13 -29.59 2 0 8.12 -999 ? NZ MLY D 62 >PHE^C 85 11.60 103.68 -31.26 12.78 106.18 -31.81 12.19 104.93 -31.54 3 0 3.83 -999 ? NZ MLY D 62 >ASP^C 86 13.78 99.19 -34.67 12.49 98.36 -36.08 13.14 98.77 -35.37 2 0 3.69 -999 ? CB MLY D 63 >MET?C 87 15.47 98.87 -29.99 15.66 102.42 -29.21 15.56 100.64 -29.60 2 0 7.10 -999 ? CE MLY D 62 >ASP^C 88 14.72 94.17 -28.91 13.94 94.86 -27.07 14.33 94.51 -27.99 2 0 3.98 -999 ? CA MLY C 107 >ALA^C 89 17.41 92.58 -31.86 18.92 92.61 -31.93 18.17 92.60 -31.90 2 0 6.02 -999 ? N MLY C 107 >GLU^C 90 14.69 87.71 -34.04 12.64 87.68 -34.52 13.67 87.70 -34.28 2 0 4.76 -999 ? CH2 MLY C 92 >LEU^C 91 20.21 86.03 -33.10 22.05 84.90 -33.36 21.13 85.47 -33.23 3 0 3.57 -999 ? N MLY C 92 >LEU^C 93 21.43 80.24 -35.74 23.11 80.90 -34.51 22.27 80.57 -35.13 3 0 4.02 -999 ? C MLY C 92 >TRP^C 94 17.67 79.60 -42.22 18.30 83.46 -41.80 17.98 81.53 -42.01 3 0 4.83 -999 ? CB MLY C 92 >ILE^C 95 21.33 74.59 -37.92 21.56 74.26 -36.57 21.45 74.42 -37.25 3 0 4.60 -999 ? O2 GOL C2126 >SER^C 96 22.75 72.50 -41.71 24.26 71.19 -43.03 23.50 71.85 -42.37 2 0 5.54 -999 ? O MLY C 72 >GLY^C 97 19.85 70.30 -42.97 19.72 71.05 -42.79 19.78 70.68 -42.88 1 0 7.40 -999 ? O2 GOL C2126 >GLN^C 98 17.44 72.80 -39.41 16.11 71.18 -39.17 16.78 71.99 -39.29 2 0 -3.27 -999 ? O2 GOL C2126s >HIS^C 99 12.99 72.79 -44.62 12.72 70.82 -45.29 12.85 71.80 -44.96 3 0 9.14 -999 ? O1 GOL C2126 >GLU^C 100 11.61 77.43 -41.88 9.59 77.35 -41.33 10.60 77.39 -41.61 2 0 -7.78 -999 ? O1 GOL C2126s >PRO^C 101 15.25 81.14 -39.24 15.68 78.94 -39.05 15.47 80.04 -39.14 3 0 -4.85 -999 ? CG MLY C 92s >LEU^C 102 17.90 78.41 -34.22 18.01 77.13 -32.55 17.95 77.77 -33.39 3 0 -4.12 -999 ? C1 GOL C2126s >VAL^C 103 15.32 82.32 -33.63 13.59 83.19 -34.65 14.46 82.76 -34.14 3 0 3.06 -999 ? N MLY C 104 >GLU^C 105 13.07 87.54 -28.77 11.38 88.10 -27.56 12.22 87.82 -28.16 2 0 4.13 -999 ? CH1 MLY C 107 >LEU^C 106 19.70 89.87 -28.90 20.88 88.27 -29.84 20.29 89.07 -29.37 3 0 4.70 -999 ? N MLY C 107 >ARG^C 108 18.68 99.59 -26.36 18.80 102.03 -24.43 18.74 100.81 -25.40 2 0 8.73 -999 ? C MLY C 107 >GLY^C 109 21.21 95.42 -22.95 21.19 94.91 -23.64 21.20 95.17 -23.29 1 0 4.06 -999 ? O MLY C 107 >THR^C 110 22.16 92.02 -24.46 21.13 90.28 -25.31 21.64 91.15 -24.88 2 0 3.53 -999 ? O MLY C 107 >ASP^C 111 26.96 91.49 -25.34 28.70 92.35 -26.18 27.83 91.92 -25.76 2 0 8.04 -999 ? N MLY C 117 >VAL^C 112 24.25 92.00 -29.51 22.31 92.82 -30.22 23.28 92.41 -29.87 3 0 6.15 -999 ? O MLY C 107 >VAL^C 113 27.41 93.28 -31.22 28.17 95.23 -31.74 27.79 94.26 -31.48 3 0 5.73 -999 ? N MLY C 117 >GLY^C 114 29.63 90.90 -29.25 28.97 90.71 -29.70 29.30 90.80 -29.48 1 0 4.57 -999 ? N MLY C 117 >ILE^C 115 26.05 87.64 -29.63 24.93 86.74 -29.05 25.49 87.19 -29.34 3 0 6.44 -999 ? N MLY C 117 >GLN^C 116 25.63 90.25 -34.37 25.02 92.15 -35.16 25.33 91.20 -34.77 2 0 5.84 -999 ? N MLY C 117 >THR^C 118 31.86 85.96 -31.97 31.86 85.42 -29.91 31.86 85.69 -30.94 2 0 4.33 -999 ? C MLY C 117 >ILE^C 119 28.12 84.21 -34.63 26.76 83.93 -34.68 27.44 84.07 -34.66 3 0 5.89 -999 ? C MLY C 117 >ALA^C 120 31.59 85.56 -37.27 31.77 87.04 -37.58 31.68 86.30 -37.42 2 0 3.44 -999 ? O MLY C 117 >ARG^C 121 35.65 87.14 -33.14 35.84 86.33 -30.16 35.74 86.74 -31.65 2 0 5.28 -999 ? O MLY C 117 >TYR^C 122 33.60 80.42 -32.80 34.88 80.54 -30.34 34.24 80.48 -31.57 3 0 7.12 -999 ? N MLY C 49 >ALA^C 123 31.48 80.31 -38.28 30.00 80.71 -38.14 30.74 80.51 -38.21 2 0 4.61 -999 ? CH1 MLY D 72 >LEU^C 124 33.54 83.48 -41.21 31.81 84.76 -41.61 32.68 84.12 -41.41 3 0 4.10 -999 ? CB MLY D 49 >VAL^D 14 27.76 101.59 -52.25 27.58 100.51 -54.17 27.67 101.05 -53.21 3 0 5.24 -999 ? N MLY D 38 >ASP^D 15 30.53 104.92 -50.08 32.32 105.80 -49.34 31.43 105.36 -49.71 2 0 3.63 -999 ? N MLY D 18 >LEU^D 16 33.99 99.97 -50.04 33.88 98.01 -50.92 33.93 98.99 -50.48 3 0 6.72 -999 ? N MLY D 18 >GLY^D 17 34.42 103.09 -46.81 33.61 102.93 -46.92 34.02 103.01 -46.87 1 0 2.44 -999 ? N MLY D 18 >LEU^D 19 29.84 99.54 -46.53 27.95 99.37 -47.66 28.89 99.45 -47.10 3 0 4.36 -999 ? C MLY D 18 >ALA^D 20 33.26 99.65 -43.41 34.75 99.88 -43.89 34.01 99.76 -43.65 2 0 5.21 -999 ? C MLY D 18 >ALA^D 21 32.44 102.33 -40.78 32.19 103.84 -41.05 32.31 103.09 -40.91 2 0 3.49 -999 ? O MLY D 18 >GLU^D 22 26.53 100.29 -40.96 24.92 100.36 -42.34 25.72 100.32 -41.65 2 0 2.79 -999 ? NZ MLY D 56 >LEU^D 23 30.10 96.37 -41.69 28.48 95.76 -42.96 29.29 96.07 -42.33 3 0 6.81 -999 ? O MLY D 18 >SER^D 24 33.28 97.41 -38.45 34.98 98.61 -37.11 34.13 98.01 -37.78 2 0 5.33 -999 ? CH1 MLY C 117 >PRO^D 25 30.75 98.34 -34.99 32.04 96.64 -35.70 31.40 97.49 -35.35 3 0 5.46 -999 ? CH1 MLY C 117 >ILE^D 26 28.99 92.93 -36.87 28.14 93.21 -37.49 28.56 93.07 -37.18 3 0 5.38 -999 ? N MLY C 117 >LEU^D 27 34.07 93.11 -39.75 33.39 93.79 -41.71 33.73 93.45 -40.73 3 0 6.28 -999 ? CH1 MLY C 117 >GLY^D 28 35.81 89.39 -38.07 35.92 90.19 -38.36 35.87 89.79 -38.22 1 0 4.52 -999 ? NZ MLY C 117 >ASP^D 29 40.24 89.57 -36.29 39.39 89.61 -34.38 39.82 89.59 -35.33 2 0 3.57 -999 ? CH2 MLY C 117 >ASN^D 30 42.16 89.18 -40.82 43.17 89.06 -38.94 42.66 89.12 -39.88 2 0 7.01 -999 ? CH2 MLY D 49 >GLU^D 31 35.32 90.11 -43.10 33.53 89.40 -42.25 34.42 89.76 -42.68 2 0 4.34 -999 ? CB MLY D 49 >GLU^D 32 40.33 93.18 -45.60 42.01 93.18 -46.89 41.17 93.18 -46.25 2 0 9.20 -999 ? N MLY D 49 >LEU^D 33 34.29 95.91 -47.31 33.10 96.30 -45.55 33.69 96.10 -46.43 3 0 7.57 -999 ? C MLY D 18 >GLN^D 34 37.38 92.19 -50.67 38.01 90.19 -50.80 37.69 91.19 -50.73 2 0 6.03 -999 ? N MLY D 49 >LEU^D 35 32.54 93.80 -54.62 33.93 93.39 -56.25 33.24 93.60 -55.43 3 0 8.79 -999 ? C MLY D 117 >ALA^D 36 29.13 96.10 -52.90 29.07 97.20 -51.85 29.10 96.65 -52.37 2 0 5.90 -999 ? N MLY D 38 >TYR^D 37 27.03 94.32 -56.77 29.28 93.30 -58.07 28.15 93.81 -57.42 3 0 5.94 -999 ? N MLY D 38 >MET?D 39 19.87 95.89 -55.48 22.02 93.52 -55.98 20.95 94.71 -55.73 2 0 3.86 -999 ? C MLY D 38 >VAL^D 40 16.27 97.11 -55.52 14.46 96.72 -56.69 15.37 96.92 -56.11 3 0 5.02 -999 ? CE MLY D 107 >ARG^D 41 13.18 94.01 -50.58 11.63 94.04 -47.91 12.40 94.03 -49.25 2 0 6.40 -999 ? CH1 MLY D 104 >ASP^D 42 18.87 94.10 -49.63 18.55 92.53 -51.05 18.71 93.31 -50.34 2 0 3.03 -999 ? NZ MLY D 104 >LEU^D 43 23.54 96.75 -49.74 23.77 98.89 -49.72 23.66 97.82 -49.73 3 0 5.11 -999 ? CA MLY D 38 >PHE^D 44 23.70 91.08 -52.91 21.57 89.27 -53.24 22.63 90.18 -53.07 3 0 4.82 -999 ? CG MLY D 104 >VAL^D 45 28.26 93.41 -49.72 28.54 95.00 -48.23 28.40 94.21 -48.98 3 0 8.23 -999 ? N MLY D 38 >PHE^D 46 30.22 90.03 -52.89 28.06 88.97 -54.31 29.14 89.50 -53.60 3 0 7.98 -999 ? C MLY D 117 >THR^D 47 33.65 90.58 -47.93 32.78 90.34 -45.97 33.21 90.46 -46.95 2 0 4.10 -999 ? N MLY D 49 >SER^D 48 36.73 88.33 -47.99 37.96 89.07 -46.06 37.34 88.70 -47.02 2 0 3.48 -999 ? N MLY D 49 >ARG^D 50 29.95 87.67 -43.01 30.32 89.04 -40.28 30.14 88.36 -41.65 2 0 6.49 -999 ? CA MLY C 117 >LEU^D 51 27.34 87.17 -49.56 25.98 88.11 -50.97 26.66 87.64 -50.27 3 0 7.98 -999 ? C MLY D 49 >ILE^D 52 27.12 91.23 -45.30 27.60 91.67 -43.97 27.36 91.45 -44.64 3 0 8.45 -999 ? C MLY D 49 >LEU^D 53 21.72 90.43 -47.63 21.89 89.03 -49.29 21.81 89.73 -48.46 3 0 5.46 -999 ? CH2 MLY D 104 >ILE^D 54 22.94 95.84 -45.66 23.90 96.69 -44.96 23.42 96.26 -45.31 3 0 4.88 -999 ? CH1 MLY D 56 >ASP^D 55 17.25 94.50 -45.91 15.33 95.13 -46.57 16.29 94.82 -46.24 2 0 3.95 -999 ? N MLY D 56 >GLN^D 57 12.93 97.20 -45.32 12.69 98.12 -47.28 12.81 97.66 -46.30 2 0 3.81 -999 ? O MLY D 56 >GLY^D 58 10.85 102.02 -43.78 11.50 102.17 -44.31 11.18 102.10 -44.04 1 0 5.67 -999 ? N MLY D 62 >VAL^D 59 10.80 105.73 -44.44 9.11 107.10 -44.89 9.95 106.42 -44.67 3 0 7.85 -999 ? N MLY D 62 >THR^D 60 12.97 106.24 -41.34 11.58 106.06 -39.68 12.28 106.15 -40.51 2 0 3.64 -999 ? CD MLY D 62 >GLY^D 61 15.30 103.31 -42.19 14.96 103.47 -41.46 15.13 103.39 -41.82 1 0 2.45 -999 ? N MLY D 62 >VAL^D 64 17.82 97.00 -40.31 19.47 98.41 -40.45 18.65 97.70 -40.38 3 0 3.08 -999 ? C MLY D 63 >SER^D 65 18.90 93.40 -41.01 17.66 92.55 -42.90 18.28 92.97 -41.96 2 0 5.84 -999 ? N MLY D 56 >TYR^D 66 23.81 93.85 -40.58 24.25 96.59 -40.12 24.03 95.22 -40.35 3 0 6.79 -999 ? CE MLY D 56 >HIS^D 67 20.80 86.81 -44.45 20.29 84.80 -44.77 20.55 85.80 -44.61 3 0 7.34 -999 ? O MLY C 92 >SER^D 68 25.58 86.91 -43.38 26.68 88.19 -41.66 26.13 87.55 -42.52 2 0 8.33 -999 ? C MLY D 49 >ILE^D 69 25.21 84.25 -47.20 24.08 84.00 -48.00 24.64 84.13 -47.60 3 0 7.77 -999 ? N MLY D 72 >PRO^D 70 28.80 81.54 -43.64 28.77 82.59 -45.63 28.78 82.06 -44.64 3 0 4.30 -999 ? CH2 MLY D 72 >TYR^D 71 31.72 83.62 -50.20 31.88 86.39 -50.26 31.80 85.01 -50.23 3 0 4.33 -999 ? C MLY D 49 >ALA^D 73 26.61 78.14 -48.04 26.03 78.99 -46.87 26.32 78.57 -47.45 2 0 3.72 -999 ? C MLY D 72 >ILE^D 74 26.54 80.28 -52.48 26.51 81.60 -53.13 26.52 80.94 -52.81 3 0 5.84 -999 ? CH2 MLY A 72 >VAL^D 75 24.54 75.90 -53.08 23.31 74.50 -51.99 23.92 75.20 -52.53 3 0 5.64 -999 ? CH1 MLY A 72 >HIS^D 76 21.19 75.42 -56.78 19.17 75.05 -56.40 20.18 75.23 -56.59 3 0 7.07 -999 ? O MLY D 92 >PHE^D 77 24.37 81.04 -58.65 26.93 80.92 -59.71 25.65 80.98 -59.18 3 0 6.02 -999 ? O MLY D 92 >GLN^D 78 18.03 79.88 -62.79 16.06 79.00 -62.61 17.04 79.44 -62.70 2 0 3.52 -999 ? CH1 MLY D 92 >VAL^D 79 19.74 83.88 -63.70 21.11 85.57 -63.70 20.42 84.72 -63.70 3 0 5.26 -999 ? C3 PEG D3127 >GLU^D 80 15.29 82.50 -64.93 13.31 81.80 -64.63 14.30 82.15 -64.78 2 0 4.08 -999 ? CH1 MLY D 92 >THR^D 81 16.47 86.94 -68.62 17.13 86.17 -70.51 16.80 86.55 -69.57 2 0 4.53 -999 ? C MLY A 63 >ALA^D 82 13.50 89.35 -68.66 13.62 90.83 -69.06 13.56 90.09 -68.86 2 0 3.97 -999 ? O2 GOL D3126 >GLY^D 83 11.73 87.92 -71.70 11.80 88.76 -71.59 11.77 88.34 -71.65 1 0 -3.44 -999 ? O MLY A 62s >THR^D 84 9.43 90.94 -72.09 7.63 90.02 -71.36 8.53 90.48 -71.72 2 0 -5.34 -999 ? CD MLY A 62s >PHE^D 85 10.67 95.59 -73.66 12.48 95.25 -75.75 11.58 95.42 -74.70 3 0 -3.93 -999 ? C1 GOL D3126s >ASP^D 86 6.01 94.81 -68.58 5.43 92.90 -69.25 5.72 93.85 -68.91 2 0 8.22 -999 ? CH1 MLY A 63 >MET?D 87 9.70 92.42 -66.51 7.14 90.13 -65.57 8.42 91.27 -66.04 2 0 4.05 -999 ? CH1 MLY A 63 >ASP^D 88 13.64 92.96 -63.76 13.01 94.95 -63.51 13.33 93.96 -63.64 2 0 3.08 -999 ? NZ MLY D 107 >ALA^D 89 16.01 89.77 -65.40 17.43 89.97 -65.89 16.72 89.87 -65.65 2 0 4.53 -999 ? O4 PEG D3127 >GLU^D 90 14.28 86.95 -60.58 12.27 86.36 -60.48 13.27 86.66 -60.53 2 0 4.45 -999 ? CE MLY D 92 >LEU^D 91 19.78 86.99 -59.24 21.60 86.24 -58.24 20.69 86.62 -58.74 3 0 3.55 -999 ? N MLY D 92 >LEU^D 93 21.13 83.43 -54.40 23.21 83.73 -54.02 22.17 83.58 -54.21 3 0 4.28 -999 ? C MLY D 92 >TRP^D 94 16.97 77.28 -53.85 17.05 78.22 -57.65 17.01 77.75 -55.75 3 0 4.97 -999 ? CB MLY D 92 >ILE^D 95 21.76 80.14 -49.02 21.49 81.61 -48.86 21.62 80.88 -48.94 3 0 8.02 -999 ? C MLY D 72 >SER^D 96 22.18 75.94 -47.53 23.49 74.14 -46.77 22.83 75.04 -47.15 2 0 5.96 -999 ? O MLY D 72 >GLY^D 97 19.87 75.56 -44.51 19.65 75.91 -45.18 19.76 75.73 -44.84 1 0 8.52 -999 ? O1 GOL C2126 >GLN^D 98 16.59 80.12 -46.90 17.21 82.12 -47.27 16.90 81.12 -47.08 2 0 7.57 -999 ? CH2 MLY D 104 >HIS^D 99 12.57 74.67 -48.82 11.85 73.34 -50.27 12.21 74.01 -49.54 3 0 11.73 -999 ? CH2 MLY D 92 >GLU^D 100 11.08 79.64 -49.38 10.05 78.59 -50.94 10.57 79.11 -50.16 2 0 8.65 -999 ? CH2 MLY D 92 >PRO^D 101 14.23 80.53 -54.54 15.25 80.47 -52.54 14.74 80.50 -53.54 3 0 5.20 -999 ? CB MLY D 92 >LEU^D 102 18.13 85.04 -51.90 18.99 85.25 -49.89 18.56 85.14 -50.90 3 0 4.45 -999 ? CH2 MLY D 104 >VAL^D 103 15.17 86.26 -55.33 13.37 85.38 -56.20 14.27 85.82 -55.76 3 0 3.08 -999 ? N MLY D 104 >GLU^D 105 13.06 92.19 -59.56 11.66 93.71 -59.00 12.36 92.95 -59.28 2 0 3.44 -999 ? CH1 MLY D 107 >LEU^D 106 19.40 91.56 -62.59 20.59 90.00 -61.58 19.99 90.78 -62.08 3 0 4.55 -999 ? O MLY D 104 >ARG^D 108 15.31 96.96 -69.15 13.25 94.66 -68.95 14.28 95.81 -69.05 2 0 -4.43 -999 ? O2 GOL D3126s >GLY^D 109 21.36 99.75 -66.46 21.37 99.08 -66.04 21.37 99.41 -66.25 1 0 4.33 -999 ? O MLY D 107 >THR^D 110 22.83 98.19 -63.29 21.18 97.49 -62.15 22.01 97.84 -62.72 2 0 2.79 -999 ? O MLY D 107 >ASP^D 111 27.01 96.00 -62.25 28.81 95.13 -62.96 27.91 95.57 -62.61 2 0 7.67 -999 ? CB MLY D 117 >VAL^D 112 23.73 92.76 -64.17 21.85 92.54 -65.29 22.79 92.65 -64.73 3 0 5.02 -999 ? O MLY D 107 >VAL^D 113 26.63 90.78 -65.66 27.48 90.60 -67.66 27.06 90.69 -66.66 3 0 5.70 -999 ? C4 PEG D3127 >GLY^D 114 29.18 91.87 -63.07 28.51 91.45 -62.96 28.84 91.66 -63.01 1 0 4.53 -999 ? N MLY D 117 >ILE^D 115 25.87 91.05 -59.50 24.68 90.93 -58.79 25.27 90.99 -59.14 3 0 6.22 -999 ? N MLY D 117 >GLN^D 116 24.89 87.22 -63.22 24.15 86.94 -65.18 24.52 87.08 -64.20 2 0 -3.64 -999 ? O2 PEG D3127s >THR^D 118 31.28 88.08 -58.72 31.26 89.94 -57.65 31.27 89.01 -58.19 2 0 4.37 -999 ? C MLY D 117 >ILE^D 119 27.44 85.17 -57.57 26.10 85.10 -57.25 26.77 85.13 -57.41 3 0 5.92 -999 ? N MLY D 117 >ALA^D 120 30.86 82.78 -59.49 30.93 82.70 -61.04 30.90 82.74 -60.26 2 0 3.60 -999 ? O MLY D 117 >ARG^D 121 36.09 87.23 -59.47 34.81 89.98 -60.22 35.45 88.61 -59.84 2 0 4.29 -999 ? CG MLY D 117 >TYR^D 122 33.42 86.16 -53.65 34.69 88.61 -53.27 34.06 87.39 -53.46 3 0 7.04 -999 ? N MLY D 49 >ALA^D 123 31.15 80.74 -54.59 29.74 80.76 -55.11 30.45 80.75 -54.85 2 0 4.74 -999 ? CH2 MLY A 72 >LEU^D 124 32.93 78.59 -58.39 31.05 78.22 -59.42 31.99 78.41 -58.90 3 0 3.92 -999 ? CB MLY A 49 >GLY^D 125 36.69 79.85 -56.14 36.32 79.74 -56.90 36.50 79.80 -56.52 1 0 4.51 -999 ? CH2 MLY A 49 >ASP^E 15 27.54 37.14 -63.49 29.27 36.92 -64.69 28.40 37.03 -64.09 2 0 3.80 -999 ? N MLY E 18 >LEU^E 16 31.31 41.15 -61.12 31.07 41.99 -59.12 31.19 41.57 -60.12 3 0 7.12 -999 ? N MLY E 18 >GLY^E 17 31.59 40.27 -65.70 30.82 40.45 -65.54 31.21 40.36 -65.62 1 0 2.44 -999 ? N MLY E 18 >LEU^E 19 27.50 43.38 -63.90 25.93 44.16 -62.70 26.72 43.77 -63.30 3 0 4.57 -999 ? C MLY E 18 >ALA^E 20 30.89 45.45 -65.97 32.28 45.00 -65.60 31.58 45.22 -65.79 2 0 5.54 -999 ? C MLY E 18 >ALA^E 21 30.43 44.95 -69.73 30.29 43.58 -70.42 30.36 44.27 -70.08 2 0 3.52 -999 ? O MLY E 18 >LEU^E 23 27.72 49.13 -65.79 26.02 48.99 -64.52 26.87 49.06 -65.16 3 0 6.48 -999 ? C4 PEG E4126 >SER^E 24 31.08 50.29 -68.56 33.24 50.06 -69.65 32.16 50.17 -69.10 2 0 5.09 -999 ? CH2 MLY A 117 >PRO^E 25 29.04 51.34 -72.30 30.02 52.43 -70.61 29.53 51.89 -71.46 3 0 6.17 -999 ? CH2 MLY A 117 >ILE^E 26 26.84 55.06 -67.82 25.55 54.55 -67.81 26.19 54.80 -67.81 3 0 -3.82 -999 ? C4 PEG E4126s >LEU^E 27 31.73 52.98 -65.25 30.70 51.36 -64.16 31.21 52.17 -64.71 3 0 6.44 -999 ? CH2 MLY A 117 >GLY^E 28 33.91 56.81 -64.88 33.92 55.95 -65.02 33.91 56.38 -64.95 1 0 4.62 -999 ? CE MLY A 117 >ASP^E 29 38.39 56.86 -66.83 37.88 57.50 -68.78 38.13 57.18 -67.81 2 0 3.75 -999 ? CH1 MLY A 117 >ASN^E 30 39.79 55.85 -62.13 41.36 56.60 -63.37 40.58 56.22 -62.75 2 0 6.67 -999 ? NZ MLY E 49 >GLU^E 31 33.05 53.64 -60.92 31.27 54.73 -61.16 32.16 54.19 -61.04 2 0 4.40 -999 ? CB MLY E 49 >GLU^E 32 36.93 48.99 -59.01 38.56 47.63 -58.62 37.74 48.31 -58.81 2 0 9.00 -999 ? N MLY E 49 >LEU^E 33 31.80 46.49 -61.07 30.30 47.30 -62.44 31.05 46.89 -61.75 3 0 8.04 -999 ? C MLY E 18 >GLN^E 34 34.73 47.56 -56.16 35.60 48.88 -54.79 35.16 48.22 -55.48 2 0 6.12 -999 ? N MLY E 49 >LEU^E 35 29.95 44.03 -53.94 31.15 43.08 -52.36 30.55 43.55 -53.15 3 0 8.59 -999 ? C MLY E 117 >ALA^E 36 26.50 43.18 -56.60 26.38 43.08 -58.11 26.44 43.13 -57.35 2 0 5.97 -999 ? N MLY E 38 >TYR^E 37 24.28 42.38 -52.54 26.48 42.21 -50.85 25.38 42.29 -51.70 3 0 5.92 -999 ? N MLY E 38 >MET?E 39 17.07 42.21 -54.36 18.70 44.04 -51.85 17.89 43.12 -53.11 2 0 4.60 -999 ? C MLY E 38 >VAL^E 40 13.38 41.42 -54.96 11.64 41.19 -53.58 12.51 41.31 -54.27 3 0 5.00 -999 ? CD MLY E 107 >ARG^E 41 10.72 46.92 -56.99 8.84 48.23 -59.04 9.78 47.58 -58.01 2 0 3.76 -999 ? O MLY E 56 >ASP^E 42 16.27 46.44 -56.46 15.46 48.32 -56.74 15.87 47.38 -56.60 2 0 3.02 -999 ? NZ MLY E 104 >LEU^E 43 20.34 44.86 -59.78 21.27 43.14 -60.74 20.80 44.00 -60.26 3 0 5.06 -999 ? CD MLY E 38 >PHE^E 44 21.13 47.25 -53.69 19.15 48.66 -52.33 20.14 47.95 -53.01 3 0 4.99 -999 ? CG MLY E 104 >VAL^E 45 25.55 47.47 -57.67 25.71 47.24 -59.83 25.63 47.36 -58.75 3 0 8.32 -999 ? N MLY E 38 >PHE^E 46 27.56 48.03 -53.18 25.40 48.10 -51.41 26.48 48.07 -52.30 3 0 7.91 -999 ? C MLY E 117 >THR^E 47 31.16 50.49 -57.38 30.28 51.97 -58.73 30.72 51.23 -58.06 2 0 4.13 -999 ? N MLY E 49 >SER^E 48 34.26 52.12 -55.96 35.52 52.85 -57.90 34.89 52.48 -56.93 2 0 3.44 -999 ? N MLY E 49 >ARG^E 50 27.70 55.94 -59.52 28.04 56.21 -62.59 27.87 56.07 -61.06 2 0 6.44 -999 ? CA MLY A 117 >LEU^E 51 24.93 52.54 -54.08 23.55 50.99 -53.51 24.24 51.77 -53.80 3 0 7.92 -999 ? C MLY E 49 >ILE^E 52 24.58 51.82 -59.95 25.09 52.27 -61.24 24.83 52.05 -60.59 3 0 8.61 -999 ? C MLY E 49 >LEU^E 53 19.19 51.40 -57.25 19.45 51.43 -55.09 19.32 51.41 -56.17 3 0 5.01 -999 ? CH2 MLY E 104 >ILE^E 54 20.12 48.22 -62.12 21.09 48.09 -63.20 20.60 48.16 -62.66 3 0 7.24 -999 ? N MLY E 56 >ASP^E 55 14.69 49.71 -60.49 12.90 49.11 -59.47 13.79 49.41 -59.98 2 0 3.37 -999 ? N MLY E 56 >GLN^E 57 10.10 52.72 -62.63 11.47 52.23 -61.04 10.79 52.47 -61.83 2 0 4.43 -999 ? O MLY E 56 >GLY^E 58 6.58 51.10 -65.74 6.52 50.77 -64.99 6.55 50.93 -65.36 1 0 4.59 -999 ? CB MLY E 63 >THR^E 60 4.38 46.64 -67.02 3.98 46.60 -69.18 4.18 46.62 -68.10 2 0 4.97 -999 ? N MLY E 62 >GLY^E 61 8.20 46.15 -66.75 7.99 46.26 -67.56 8.10 46.21 -67.15 1 0 2.43 -999 ? N MLY E 62 >VAL^E 64 14.80 50.45 -66.66 16.03 48.75 -67.12 15.41 49.60 -66.89 3 0 2.99 -999 ? C MLY E 63 >SER^E 65 16.26 52.91 -64.19 14.97 52.38 -62.27 15.61 52.65 -63.23 2 0 4.83 -999 ? N MLY E 56 >TYR^E 66 20.78 52.34 -65.13 20.44 50.34 -67.07 20.61 51.34 -66.10 3 0 -3.37 -999 ? C3 PEG E4126s >HIS^E 67 18.54 56.25 -57.78 18.20 57.67 -56.27 18.37 56.96 -57.03 3 0 7.33 -999 ? CH2 MLY E 104 >SER^E 68 23.32 56.54 -58.94 24.53 56.34 -61.01 23.93 56.44 -59.97 2 0 8.34 -999 ? C MLY E 49 >ILE^E 69 22.98 56.35 -54.27 21.87 56.06 -53.48 22.42 56.21 -53.87 3 0 7.87 -999 ? N MLY E 72 >PRO^E 70 26.69 60.47 -55.49 26.55 58.46 -54.49 26.62 59.46 -54.99 3 0 4.76 -999 ? O MLY E 49 >TYR^E 71 29.43 54.82 -51.42 29.48 52.53 -53.00 29.46 53.67 -52.21 3 0 4.22 -999 ? C MLY E 49 >ALA^E 73 24.59 60.71 -49.83 23.98 60.79 -51.22 24.29 60.75 -50.53 2 0 3.67 -999 ? C MLY E 72 >ILE^E 74 24.15 56.21 -47.82 24.13 54.87 -48.20 24.14 55.54 -48.01 3 0 5.93 -999 ? C MLY E 72 >VAL^E 75 23.17 59.68 -44.44 22.16 61.44 -45.20 22.66 60.56 -44.82 3 0 4.98 -999 ? O MLY E 72 >HIS^E 76 19.53 58.10 -41.26 17.57 58.86 -41.26 18.55 58.48 -41.26 3 0 -4.59 -999 ? O1 GOL B1126s >PHE^E 77 22.52 52.32 -43.14 25.00 51.66 -42.11 23.76 51.99 -42.62 3 0 6.09 -999 ? O MLY E 92 >GLN^E 78 16.39 50.68 -39.20 14.58 51.66 -38.76 15.48 51.17 -38.98 2 0 4.64 -999 ? CD MLY E 92 >VAL^E 79 17.47 47.07 -40.87 18.60 45.42 -41.80 18.03 46.25 -41.33 3 0 5.55 -999 ? N MLY E 92 >GLU^E 80 12.20 46.96 -37.99 10.63 48.40 -38.11 11.42 47.68 -38.05 2 0 3.80 -999 ? CD MLY B 63 >THR^E 81 13.16 42.46 -38.50 14.93 41.58 -37.69 14.05 42.02 -38.10 2 0 6.02 -999 ? O MLY B 62 >ALA^E 82 9.76 41.30 -37.24 8.58 41.90 -37.96 9.17 41.60 -37.60 2 0 4.40 -999 ? CG MLY B 63 >GLY^E 83 9.06 38.01 -35.45 9.80 38.36 -35.35 9.43 38.18 -35.40 1 0 4.16 -999 ? O MLY B 62 >THR^E 84 11.22 35.22 -34.01 11.18 34.59 -31.96 11.20 34.90 -32.99 2 0 5.70 -999 ? CB MLY B 62 >PHE^E 85 10.86 30.64 -35.01 12.18 29.82 -32.70 11.52 30.23 -33.85 3 0 10.20 -999 ? CB MLY B 62 >ASP^E 86 9.40 32.25 -40.91 9.16 32.31 -43.02 9.28 32.28 -41.97 2 0 8.77 -999 ? C MLY E 107 >MET?E 87 11.21 36.74 -39.81 14.15 37.66 -36.96 12.68 37.20 -38.38 2 0 5.91 -999 ? O MLY B 62 >ASP^E 88 9.12 40.44 -42.05 7.36 39.34 -42.35 8.24 39.89 -42.20 2 0 7.64 -999 ? NZ MLY E 107 >ALA^E 89 13.32 41.94 -42.69 14.68 41.23 -42.73 14.00 41.58 -42.71 2 0 6.15 -999 ? N MLY E 107 >GLU^E 90 11.64 47.22 -44.78 9.75 48.01 -44.25 10.69 47.62 -44.51 2 0 4.38 -999 ? CE MLY E 92 >LEU^E 91 17.20 47.25 -46.31 19.13 48.13 -46.71 18.17 47.69 -46.51 3 0 3.61 -999 ? N MLY E 92 >LEU^E 93 19.00 53.28 -48.08 20.46 51.77 -48.55 19.73 52.53 -48.32 3 0 4.01 -999 ? C MLY E 92 >TRP^E 94 15.33 58.47 -44.21 15.55 55.34 -41.88 15.44 56.91 -43.04 3 0 4.89 -999 ? O3 GOL B1126 >ILE^E 95 18.91 59.39 -50.51 20.01 58.73 -51.03 19.46 59.06 -50.77 3 0 7.80 -999 ? C MLY E 72 >SER^E 96 20.41 63.14 -48.27 21.90 65.05 -48.29 21.15 64.09 -48.28 2 0 5.86 -999 ? O MLY E 72 >GLY^E 97 17.65 65.64 -49.15 17.45 64.90 -48.93 17.55 65.27 -49.04 1 0 9.86 -999 ? O MLY E 72 >GLN^E 98 15.60 61.89 -51.50 14.20 63.00 -52.67 14.90 62.44 -52.08 2 0 9.14 -999 ? CD MLY A 92 >HIS^E 99 10.43 63.28 -44.90 9.66 63.00 -42.97 10.05 63.14 -43.93 3 0 5.87 -999 ? C1 GOL B1126 >GLU^E 100 8.93 59.60 -48.26 8.00 59.34 -46.39 8.47 59.47 -47.33 2 0 7.50 -999 ? CH1 MLY E 92 >PRO^E 101 12.49 55.39 -45.43 13.22 56.75 -47.06 12.85 56.07 -46.24 3 0 4.92 -999 ? CB MLY E 92 >LEU^E 102 15.68 53.46 -50.80 16.14 54.40 -52.67 15.91 53.93 -51.73 3 0 4.48 -999 ? CH2 MLY E 104 >VAL^E 103 12.70 50.63 -48.67 11.01 50.87 -47.35 11.85 50.75 -48.01 3 0 3.04 -999 ? N MLY E 104 >GLU^E 105 9.86 43.86 -48.83 8.13 42.90 -49.57 9.00 43.38 -49.20 2 0 4.83 -999 ? CE MLY E 107 >LEU^E 106 16.10 41.71 -46.26 17.55 43.36 -46.16 16.83 42.53 -46.21 3 0 4.61 -999 ? O MLY E 104 >ARG^E 108 10.12 34.27 -46.51 9.14 36.36 -44.43 9.63 35.32 -45.47 2 0 5.63 -999 ? NZ MLY E 107 >GLY^E 109 16.29 34.79 -50.75 16.46 35.35 -50.19 16.37 35.07 -50.47 1 0 3.43 -999 ? O MLY E 107 >THR^E 110 18.40 37.98 -50.12 17.79 40.08 -50.42 18.10 39.03 -50.27 2 0 4.05 -999 ? N MLY E 107 >ASP^E 111 23.18 38.18 -49.05 24.84 37.79 -47.79 24.01 37.98 -48.42 2 0 7.83 -999 ? CB MLY E 117 >VAL^E 112 20.47 39.84 -45.28 18.74 39.43 -44.04 19.61 39.64 -44.66 3 0 6.27 -999 ? O MLY E 107 >VAL^E 113 23.76 40.13 -43.38 24.48 38.91 -41.70 24.12 39.52 -42.54 3 0 5.81 -999 ? N MLY E 117 >GLY^E 114 26.06 40.68 -46.38 25.43 41.13 -46.15 25.74 40.90 -46.27 1 0 4.51 -999 ? CB MLY E 117 >ILE^E 115 22.75 43.66 -48.35 22.42 44.24 -48.86 22.59 43.95 -48.61 3 0 5.98 -999 ? N MLY E 117 >GLN^E 116 22.14 44.49 -43.01 21.45 43.59 -41.21 21.80 44.04 -42.11 2 0 5.87 -999 ? N MLY E 117 >THR^E 118 28.50 46.13 -47.42 28.54 45.23 -49.36 28.52 45.68 -48.39 2 0 4.32 -999 ? C MLY E 117 >ILE^E 119 24.80 49.31 -46.60 23.43 49.72 -46.83 24.11 49.51 -46.71 3 0 6.04 -999 ? N MLY E 117 >ALA^E 120 28.22 49.84 -43.66 28.35 48.84 -42.48 28.29 49.34 -43.07 2 0 3.53 -999 ? O MLY E 117 >ARG^E 121 33.54 46.74 -47.77 31.94 44.02 -47.62 32.74 45.38 -47.70 2 0 4.47 -999 ? O MLY E 117 >TYR^E 122 30.84 50.71 -50.24 32.10 48.91 -51.93 31.47 49.81 -51.08 3 0 6.86 -999 ? N MLY E 49 >ALA^E 123 28.74 54.46 -46.12 27.30 54.15 -45.63 28.02 54.31 -45.88 2 0 5.61 -999 ? CH1 MLY B 72 >LEU^E 124 31.07 53.61 -41.98 29.33 53.08 -40.79 30.20 53.35 -41.39 3 0 3.79 -999 ? CB MLY B 49 >GLY^E 125 34.30 54.36 -45.19 34.10 53.88 -44.54 34.20 54.12 -44.87 1 0 5.47 -999 ? CH1 MLY B 72