REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 21-DEC-06 2OD6 COMPND HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: UNCULTURED MARINE ORGANISM; SOURCE 3 ORGANISM_TAXID: 360281; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 6 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 7 OTHER_DETAILS: SYNTHETIC GENE: THE GENE PRODUCT WAS BASED ON SOURCE 8 JCVI_PEP_1096682647733 FROM THE SORCERER II GLOBAL OCEAN SAMPLING SOURCE 9 EXPERIMENT AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 20 16 HET MSE A 38 8 HET MSE A 48 8 HET MSE A 62 8 HET MSE A 107 16 HET MSE B 20 8 HET MSE B 38 8 HET MSE B 48 16 HET MSE B 62 8 HET MSE B 107 16 HET MSE C 20 8 HET MSE C 38 8 HET MSE C 48 8 HET MSE C 62 8 HET MSE C 107 8 HET MSE D 20 8 HET MSE D 38 8 HET MSE D 48 16 HET MSE D 62 8 HET MSE D 107 16 HET OHA A 300 19 HET OHA B 300 19 HET OHA C 300 19 HET OHA D 300 26 HET EDO D 301 4 HET EDO D 302 4 HET EDO D 303 4 HET EDO A 301 4 HET EDO B 301 4 HET EDO C 301 4 HET EDO C 302 4 HET EDO D 304 4 HET EDO B 302 4 HET EDO C 303 4 HET EDO B 303 4 SITE 1 AC1 6 SER A 8 THR A 10 TYR A 64 TYR A 66 SITE 1 AC2 12 SER B 8 THR B 10 VAL B 27 THR B 30 SITE 1 AC3 9 SER C 8 THR C 10 THR C 30 TYR C 64 SITE 1 AC4 14 SER D 8 THR D 10 VAL D 27 THR D 30 SITE 1 AC5 5 HOH A 309 ARG D 41 ALA D 74 ALA D 77 SITE 1 AC6 5 LYS C 54 THR D 99 THR D 100 SER D 101 SITE 1 AC7 4 VAL C 106 GLU D 21 ILE D 24 ARG D 50 SITE 1 AC8 3 ARG A 69 GLU A 73 HOH A 372 SITE 1 AC9 3 GLU B 21 ILE B 24 ARG B 50 SITE 1 BC1 6 LYS C 5 ILE C 15 GLU C 65 GLU C 108 SITE 1 BC2 8 ARG A 50 VAL A 51 TRP A 52 GLY A 55 SITE 1 BC3 5 VAL B 33 GLU B 37 TYR B 78 HOH B 390 SITE 1 BC4 4 PHE C 9 HOH C 317 HOH D 306 HOH D 312 SITE 1 BC5 6 PHE A 9 HOH A 312 PHE B 9 HOH B 348 >GLY.A 0 32.84 33.35 29.69 32.33 33.47 30.30 32.59 33.41 30.00 1 0 7.13 -999 ? O2 EDO B 301 >MET?A 1 33.58 35.89 32.42 36.22 36.86 30.71 34.90 36.37 31.57 2 0 11.60 -999 ? O2 EDO B 301 >ALA.A 2 32.88 35.81 36.17 33.91 36.00 37.26 33.40 35.91 36.71 2 0 6.81 -999 ? O3 OHA C 300 >GLU.A 3 30.98 41.61 36.65 29.43 41.31 38.04 30.21 41.46 37.34 2 0 7.89 -999 ? O3 OHA C 300 >PRO.A 4 27.97 37.78 33.11 29.86 38.96 32.95 28.92 38.37 33.03 3 0 8.10 -999 ? O2 EDO B 301 >LYS.A 5 28.91 41.91 29.96 32.91 43.87 25.88 30.91 42.89 27.92 2 0 14.61 -999 ? O2 OHA A 300 >PHE^A 6 23.99 42.19 31.54 23.21 40.43 33.58 23.60 41.31 32.56 3 0 4.97 -999 ? O2 EDO A 301 >THR^A 7 23.62 43.24 25.89 24.87 43.11 24.11 24.24 43.18 25.00 2 0 8.27 -999 ? O2 OHA A 300 >SER^A 8 20.06 44.11 24.99 19.47 44.86 27.17 19.77 44.48 26.08 2 0 -2.79 -999 ? O2 OHA A 300s >PHE^A 9 20.18 42.11 20.74 22.74 41.02 21.00 21.46 41.56 20.87 3 0 -4.56 -999 ? C1 EDO B 303s >THR^A 10 15.49 45.96 20.96 14.80 47.58 22.21 15.14 46.77 21.58 2 0 -3.75 -999 ? C12 OHA A 300s >THR^A 11 13.55 45.35 17.77 13.51 43.58 16.48 13.53 44.46 17.13 2 0 5.30 -999 ? O2 EDO B 303 >ALA^A 12 11.36 48.21 16.71 12.02 49.54 16.89 11.69 48.87 16.80 2 0 7.16 -999 ? C10 OHA A 300 >ASP^A 13 7.80 46.49 14.04 8.67 44.90 13.10 8.23 45.70 13.57 2 0 10.39 -999 ? O2 EDO B 303 >PHE^A 14 8.67 51.95 12.84 10.59 52.47 14.72 9.63 52.21 13.78 3 0 10.21 -999 ? C10 OHA A 300 >ILE.A 15 2.66 51.58 10.41 1.22 51.84 10.35 1.94 51.71 10.38 3 0 16.46 -999 ? C1 OHA A 300 >ASN~A 16 4.50 53.47 6.74 4.26 55.08 8.13 4.38 54.27 7.44 2 0 15.68 -999 ? C1 OHA A 300 >ASP~A 17 8.99 54.25 4.60 10.93 54.85 4.21 9.96 54.55 4.40 2 0 17.46 -999 ? C1 OHA A 300 >VAL~A 18 7.62 57.56 7.32 6.04 59.04 6.74 6.83 58.30 7.03 3 0 15.10 -999 ? C1 OHA A 300 >ASP~A 19 6.15 55.28 11.37 4.30 55.99 11.37 5.22 55.64 11.37 2 0 12.86 -999 ? C1 OHA A 300 >MET?A 20 10.41 54.53 10.88 12.75 51.40 8.98 11.58 52.97 9.93 2 0 14.07 -999 ? C8 OHA A 300 >GLU~A 21 12.41 57.28 6.77 12.72 58.40 5.00 12.56 57.84 5.89 2 0 16.17 -999 ? C1 OHA A 300 >LEU~A 22 9.16 59.98 12.21 7.71 61.49 11.42 8.44 60.74 11.81 3 0 10.23 -999 ? C1 OHA A 300 >PHE~A 23 12.02 55.31 16.14 13.03 54.15 18.45 12.52 54.73 17.30 3 0 5.65 -999 ? C1 OHA A 300 >ILE~A 24 16.04 56.68 12.03 16.22 55.86 11.40 16.13 56.27 11.71 3 0 10.56 -999 ? C2 OHA A 300 >ASP~A 25 14.76 61.78 12.28 15.42 63.79 12.09 15.09 62.78 12.19 2 0 10.39 -999 ? C2 OHA A 300 >ALA~A 26 14.30 61.39 16.79 12.94 60.86 17.31 13.62 61.12 17.05 2 0 4.30 -999 ? C2 OHA A 300 >VAL~A 27 16.87 58.95 18.13 16.91 56.71 18.32 16.89 57.83 18.22 3 0 4.99 -999 ? C2 OHA A 300 >GLU~A 28 20.09 59.40 13.99 19.94 59.46 11.86 20.02 59.43 12.93 2 0 11.52 -999 ? C2 OHA A 300 >LYS~A 29 18.63 64.17 17.16 15.17 66.74 12.61 16.90 65.45 14.89 2 0 11.45 -999 ? C2 OHA A 300 >THR~A 30 18.34 63.43 20.93 16.40 62.52 21.08 17.37 62.97 21.00 2 0 4.17 -999 ? C2 OHA A 300 >ALA~A 31 21.63 61.48 21.12 22.36 60.94 19.90 21.99 61.21 20.51 2 0 7.84 -999 ? C6 OHA A 300 >PRO~A 32 23.14 65.60 20.57 23.15 64.01 22.16 23.14 64.81 21.36 3 0 10.16 -999 ? C4 OHA A 300 >VAL~A 33 21.42 64.04 25.73 19.56 65.07 26.36 20.49 64.56 26.04 3 0 8.23 -999 ? C4 OHA A 300 >TRP~A 34 19.00 59.91 23.21 21.10 56.81 22.02 20.05 58.36 22.61 3 0 3.83 -999 ? C6 OHA A 300 >VAL~A 35 24.25 58.88 24.90 25.13 58.44 22.90 24.69 58.66 23.90 3 0 7.67 -999 ? O1 OHA A 300 >LYS~A 36 26.26 60.91 27.38 24.75 65.28 28.31 25.50 63.09 27.84 2 0 12.57 -999 ? C4 OHA A 300 >GLU~A 37 22.18 61.64 30.40 22.82 62.51 32.23 22.50 62.08 31.32 2 0 12.19 -999 ? C6 OHA A 300 >MET?A 38 24.01 56.12 29.35 20.93 54.65 26.74 22.47 55.39 28.05 2 0 4.71 -999 ? O1 OHA A 300 >LYS~A 39 27.77 55.98 28.88 30.23 56.31 23.16 29.00 56.14 26.02 2 0 12.34 -999 ? O1 OHA A 300 >SER~A 40 28.29 57.72 32.21 26.39 59.01 32.96 27.34 58.37 32.58 2 0 13.53 -999 ? O1 OHA A 300 >ARG.A 41 22.79 56.15 34.07 22.33 59.14 34.62 22.56 57.64 34.35 2 0 12.84 -999 ? C6 OHA A 300 >GLY.A 42 28.35 52.08 31.78 27.81 52.40 31.35 28.08 52.24 31.57 1 0 11.27 -999 ? O2 OHA A 300 >LEU^A 43 25.91 52.76 27.59 24.68 52.40 25.80 25.29 52.58 26.70 3 0 8.22 -999 ? O2 OHA A 300 >LEU^A 44 30.54 49.40 26.19 31.97 48.51 27.60 31.25 48.96 26.90 3 0 12.48 -999 ? O2 OHA A 300 >LYS^A 45 28.24 51.11 22.71 29.80 48.25 17.27 29.01 49.68 19.99 2 0 14.02 -999 ? C2 EDO B 303 >PHE^A 46 22.80 53.08 20.63 20.35 53.30 19.32 21.57 53.19 19.98 3 0 5.18 -999 ? O1 OHA A 300 >SER^A 47 23.88 50.85 17.37 24.32 48.46 16.90 24.10 49.65 17.13 2 0 10.00 -999 ? C2 EDO B 303 >MET?A 48 20.76 51.09 15.25 17.67 53.87 15.38 19.22 52.48 15.32 2 0 7.27 -999 ? C8 OHA A 300 >ASN^A 49 21.05 47.29 12.81 22.71 47.50 14.15 21.88 47.39 13.48 2 0 8.75 -999 ? C2 EDO B 303 >ARG^A 50 15.86 49.63 7.67 14.60 50.40 4.95 15.23 50.02 6.31 2 0 -15.40 -999 ? O2 EDO B 303s >VAL^A 51 16.75 45.01 8.79 16.01 43.43 10.17 16.38 44.22 9.48 3 0 -7.80 -999 ? O2 EDO B 303s >TRP.A 52 20.13 45.03 5.07 20.91 41.69 3.15 20.52 43.36 4.11 3 0 -8.89 -999 ? O3 OHA B 300s >ASN.A 53 17.18 39.67 4.99 17.27 39.06 7.03 17.22 39.36 6.01 2 0 7.31 -999 ? O3 OHA B 300 >LYS.A 54 12.50 40.33 6.09 14.44 36.72 9.40 13.47 38.53 7.74 2 0 7.89 -999 ? O2 EDO B 303 >GLY.A 55 10.69 41.53 3.03 10.94 42.07 3.66 10.82 41.80 3.34 1 0 -14.63 -999 ? O2 EDO B 303s >GLU.A 56 6.35 45.58 2.22 4.80 45.43 0.84 5.58 45.50 1.53 2 0 20.39 -999 ? O2 EDO B 303 >VAL.A 57 8.79 45.37 6.97 9.44 43.50 7.90 9.12 44.44 7.43 3 0 12.67 -999 ? O2 EDO B 303 >PHE^A 58 8.50 49.80 7.12 7.38 49.79 4.53 7.94 49.79 5.83 3 0 16.96 -999 ? O2 EDO B 303 >ARG^A 59 12.13 43.61 12.29 10.02 41.58 11.28 11.07 42.59 11.78 2 0 8.85 -999 ? O2 EDO B 303 >VAL^A 60 15.49 48.42 13.18 15.20 50.58 13.42 15.35 49.50 13.30 3 0 9.87 -999 ? C2 EDO B 303 >VAL^A 61 17.42 46.52 15.73 17.87 44.34 15.91 17.65 45.43 15.82 3 0 4.86 -999 ? C2 EDO B 303 >MET?A 62 18.99 48.62 18.47 16.46 51.94 19.10 17.73 50.28 18.79 2 0 4.29 -999 ? C8 OHA A 300 >THR^A 63 21.86 47.17 20.42 23.25 46.50 18.89 22.55 46.83 19.65 2 0 8.04 -999 ? C2 EDO B 303 >TYR^A 64 20.77 49.53 24.37 18.71 51.12 23.31 19.74 50.32 23.84 3 0 -4.12 -999 ? C15 OHA A 300s >GLU^A 65 27.22 46.00 22.88 28.66 46.16 21.40 27.94 46.08 22.14 2 0 11.72 -999 ? O2 OHA A 300 >TYR^A 66 24.30 47.73 29.23 21.85 48.80 28.45 23.07 48.27 28.84 3 0 -4.40 -999 ? O2 OHA A 300s >LYS.A 67 29.88 46.74 30.92 32.54 50.03 35.71 31.21 48.39 33.31 2 0 11.80 -999 ? O1 EDO D 303 >ASP~A 68 28.96 44.40 34.51 29.22 46.32 35.45 29.09 45.36 34.98 2 0 10.67 -999 ? C1 EDO A 301 >ALA~A 70 25.13 46.80 37.43 26.28 47.09 38.45 25.70 46.94 37.94 2 0 8.84 -999 ? C1 EDO A 301 >SER~A 71 25.63 49.03 34.40 28.01 49.10 34.16 26.82 49.07 34.28 2 0 11.29 -999 ? O2 OHA A 300 >PHE~A 72 20.94 45.63 32.21 18.24 44.97 32.03 19.59 45.30 32.12 3 0 5.00 -999 ? O2 OHA A 300 >GLU~A 73 20.34 45.88 37.04 20.71 44.82 38.86 20.53 45.35 37.95 2 0 -3.89 -999 ? O1 EDO A 301s >ALA~A 74 21.65 51.73 36.17 23.08 52.19 36.40 22.36 51.96 36.29 2 0 10.65 -999 ? O1 EDO A 301 >ASN~A 75 21.60 51.75 31.37 23.39 52.84 31.01 22.49 52.30 31.19 2 0 7.71 -999 ? O2 OHA A 300 >ILE~A 76 16.92 49.41 33.22 16.37 49.09 32.15 16.64 49.25 32.69 3 0 -5.56 -999 ? C16 OHA A 300s >ALA~A 77 16.81 53.01 35.88 17.74 53.00 37.08 17.27 53.01 36.48 2 0 10.45 -999 ? O1 EDO A 301 >TYR~A 78 19.28 57.39 32.26 19.25 59.47 30.37 19.27 58.43 31.31 3 0 8.53 -999 ? C6 OHA A 300 >LEU~A 79 15.81 54.20 29.95 17.07 54.17 28.14 16.44 54.19 29.05 3 0 5.07 -999 ? C13 OHA A 300 >ASP~A 81 14.48 58.04 35.64 14.35 58.42 37.65 14.41 58.23 36.64 2 0 14.26 -999 ? C13 OHA A 300 >THR~A 82 13.67 59.85 31.91 15.59 60.41 31.03 14.63 60.13 31.47 2 0 7.83 -999 ? C4 OHA A 300 >GLY.A 84 9.03 57.04 31.03 9.28 57.83 31.04 9.15 57.43 31.04 1 0 9.80 -999 ? C3 OHA A 300 >ASN.A 86 10.41 63.09 29.70 11.28 64.40 31.14 10.85 63.75 30.42 2 0 9.83 -999 ? C3 OHA A 300 >PRO.A 87 5.09 60.71 29.76 6.66 61.64 28.35 5.87 61.17 29.06 3 0 10.13 -999 ? C3 OHA A 300 >LEU~A 90 4.64 57.87 26.12 4.86 56.74 28.03 4.75 57.30 27.08 3 0 9.59 -999 ? C1 OHA A 300 >GLN~A 91 2.44 61.28 20.59 0.48 60.44 20.42 1.46 60.86 20.50 2 0 11.80 -999 ? C1 OHA A 300 >VAL~A 93 6.77 55.11 20.35 7.82 55.06 22.27 7.30 55.09 21.31 3 0 6.13 -999 ? C1 OHA A 300 >THR.A 94 2.93 54.80 20.23 1.06 55.95 20.40 2.00 55.37 20.32 2 0 11.47 -999 ? C1 OHA A 300 >THR.A 95 2.55 53.32 16.77 2.48 54.18 14.76 2.52 53.75 15.76 2 0 12.49 -999 ? C1 OHA A 300 >ALA.A 96 5.85 51.33 16.88 7.19 51.87 17.24 6.52 51.60 17.06 2 0 8.98 -999 ? C10 OHA A 300 >LYS^A 97 5.94 47.80 18.44 1.18 44.61 15.70 3.56 46.20 17.07 2 0 16.57 -999 ? O1 EDO B 303 >PHE^A 98 9.58 49.52 20.94 9.55 52.13 19.95 9.56 50.82 20.45 3 0 5.48 -999 ? C10 OHA A 300 >THR^A 99 10.50 43.80 21.70 9.59 41.90 21.14 10.05 42.85 21.42 2 0 7.75 -999 ? O1 EDO B 303 >THR^A 100 13.74 43.40 23.66 14.63 45.08 24.66 14.18 44.24 24.16 2 0 4.13 -999 ? O3 OHA A 300 >SER^A 101 15.98 40.42 24.11 15.06 38.84 22.59 15.52 39.63 23.35 2 0 4.17 -999 ? O1 EDO B 303 >ARG^A 102 16.05 43.15 29.55 14.54 45.41 30.99 15.29 44.28 30.27 2 0 -4.30 -999 ? O3 OHA A 300s >CYH^A 103 21.36 38.85 27.22 20.56 38.41 24.58 20.96 38.63 25.90 2 0 6.92 -999 ? C1 EDO B 303 >LEU^A 104 24.85 36.88 30.00 23.96 36.60 31.86 24.40 36.74 30.93 3 0 5.54 -999 ? O2 EDO B 301 >VAL^A 105 27.67 37.70 26.72 28.92 39.22 25.81 28.29 38.46 26.27 3 0 8.16 -999 ? O2 EDO B 301 >VAL^A 106 28.81 34.06 26.55 27.58 32.26 26.26 28.19 33.16 26.40 3 0 4.44 -999 ? O2 EDO B 301 >MET?A 107 31.72 34.61 24.12 33.51 32.53 21.08 32.62 33.57 22.60 2 0 8.86 -999 ? C6 OHA B 300 >GLU^A 108 33.65 39.52 23.59 32.98 41.45 24.18 33.32 40.49 23.88 2 0 13.43 -999 ? O2 EDO B 301 >VAL^A 109 36.04 37.87 19.66 36.63 36.17 18.35 36.34 37.02 19.00 3 0 10.83 -999 ? O1 OHA B 300 >ALA.B 2 30.61 55.39 0.06 31.94 55.11 -0.72 31.28 55.25 -0.33 2 0 21.29 -999 ? O2 OHA B 300 >GLU.B 3 31.92 50.11 1.87 31.41 49.58 -0.10 31.67 49.85 0.88 2 0 16.28 -999 ? O2 OHA B 300 >PRO.B 4 26.29 50.60 3.00 28.09 51.26 4.10 27.19 50.93 3.55 3 0 14.93 -999 ? O2 OHA B 300 >LYS.B 5 28.66 48.52 7.44 31.56 49.47 12.63 30.11 48.99 10.03 2 0 14.39 -999 ? O2 OHA B 300 >PHE^B 6 26.35 44.81 5.17 25.38 45.73 2.72 25.87 45.27 3.95 3 0 9.53 -999 ? O2 OHA B 300 >THR^B 7 25.62 43.40 10.80 26.03 44.27 12.77 25.82 43.84 11.79 2 0 8.52 -999 ? O2 OHA B 300 >SER^B 8 23.71 40.10 11.12 24.41 39.29 8.97 24.06 39.69 10.04 2 0 -2.86 -999 ? O2 OHA B 300s >PHE^B 9 21.36 41.23 15.05 22.42 43.78 15.40 21.89 42.50 15.22 3 0 -4.67 -999 ? C2 EDO B 303s >THR^B 10 21.17 35.12 14.30 22.12 33.58 13.10 21.64 34.35 13.70 2 0 -3.81 -999 ? C12 OHA B 300s >THR^B 11 18.86 33.81 16.98 17.19 34.86 17.91 18.03 34.34 17.45 2 0 5.16 -999 ? O1 EDO B 303 >ALA^B 12 19.30 30.09 17.75 20.72 29.53 17.80 20.01 29.81 17.78 2 0 7.48 -999 ? C10 OHA B 300 >ASP^B 13 15.13 28.87 19.49 13.84 28.71 21.15 14.49 28.79 20.32 2 0 11.77 -999 ? O1 EDO B 303 >PHE^B 14 19.52 25.23 21.25 21.60 26.16 19.63 20.56 25.69 20.44 3 0 10.43 -999 ? C1 EDO B 301 >ILE.B 15 14.52 20.85 22.31 13.18 20.85 21.82 13.85 20.85 22.06 3 0 15.81 -999 ? C1 EDO B 301 >ASN~B 16 16.50 20.50 26.47 17.34 19.05 25.15 16.92 19.78 25.81 2 0 13.52 -999 ? C1 EDO B 301 >ASP~B 17 19.97 22.84 29.34 21.32 24.25 30.05 20.65 23.55 29.69 2 0 6.48 -999 ? C1 EDO B 301 >VAL~B 18 21.77 19.75 26.68 21.78 17.60 27.07 21.78 18.68 26.88 3 0 11.38 -999 ? C1 EDO B 301 >ASP~B 19 19.94 20.77 22.28 19.01 18.90 22.11 19.47 19.83 22.19 2 0 13.97 -999 ? C1 EDO B 301 >MET?B 20 22.24 24.38 23.54 21.18 27.89 25.74 21.71 26.13 24.64 2 0 5.42 -999 ? C1 EDO B 301 >GLU~B 21 24.78 23.70 28.11 25.83 25.51 28.20 25.30 24.61 28.16 2 0 -3.66 -999 ? O1 EDO B 301s >LEU~B 22 25.74 19.84 22.28 26.79 18.21 21.25 26.26 19.02 21.77 3 0 9.20 -999 ? C1 OHA B 300 >PHE~B 23 25.08 25.74 18.95 25.37 27.83 17.15 25.22 26.78 18.05 3 0 5.70 -999 ? C8 OHA B 300 >ILE~B 24 27.47 27.03 23.84 27.10 28.17 24.73 27.28 27.60 24.28 3 0 -4.58 -999 ? O1 EDO B 301s >ASP~B 25 30.61 22.81 24.14 29.99 23.10 26.20 30.30 22.95 25.17 2 0 7.27 -999 ? O1 EDO B 301 >ALA~B 26 31.22 23.19 19.70 30.16 22.50 18.87 30.69 22.85 19.28 2 0 4.13 -999 ? C1 OHA B 300 >VAL~B 27 31.19 26.86 18.59 29.60 28.33 18.10 30.40 27.60 18.35 3 0 -3.76 -999 ? C3 OHA B 300s >GLU~B 28 32.75 29.04 23.36 32.60 29.18 25.49 32.68 29.11 24.43 2 0 6.75 -999 ? O1 EDO B 301 >LYS~B 29 36.02 24.83 20.75 39.53 21.30 21.30 37.78 23.06 21.03 2 0 10.81 -999 ? C1 OHA B 300 >THR~B 30 36.26 25.39 16.98 34.52 24.37 16.20 35.39 24.88 16.59 2 0 -4.09 -999 ? C1 OHA B 300s >ALA~B 31 36.53 29.21 17.10 36.31 30.04 18.36 36.42 29.62 17.73 2 0 7.60 -999 ? C4 OHA B 300 >PRO~B 32 40.56 28.00 18.47 39.65 29.10 16.74 40.10 28.55 17.60 3 0 9.58 -999 ? C1 EDO B 302 >VAL~B 33 39.58 28.03 12.91 39.73 26.00 11.95 39.65 27.02 12.43 3 0 -4.23 -999 ? C1 EDO B 302s >TRP~B 34 34.23 28.27 14.39 32.90 31.78 15.55 33.57 30.02 14.97 3 0 3.78 -999 ? C6 OHA B 300 >VAL~B 35 37.14 33.09 13.54 37.07 33.97 15.58 37.11 33.53 14.56 3 0 8.20 -999 ? O1 OHA B 300 >GLU~B 37 38.85 30.06 8.04 40.20 30.07 6.39 39.52 30.07 7.22 2 0 -3.63 -999 ? O1 EDO B 302s >MET?B 38 35.90 35.02 9.03 32.27 33.72 10.81 34.09 34.37 9.92 2 0 4.77 -999 ? O1 OHA B 300 >LYS~B 39 38.28 37.83 10.12 38.85 39.07 16.11 38.56 38.45 13.12 2 0 12.78 -999 ? O1 OHA B 300 >SER~B 40 40.47 37.22 7.07 40.10 35.06 6.05 40.29 36.14 6.56 2 0 8.50 -999 ? O1 EDO B 302 >ARG~B 41 35.87 34.56 4.16 37.77 32.13 3.89 36.82 33.34 4.02 2 0 6.49 -999 ? C2 EDO B 302 >GLY.B 42 36.38 41.22 7.08 36.09 40.57 7.40 36.23 40.89 7.24 1 0 11.41 -999 ? O2 OHA B 300 >LEU^B 43 34.17 38.71 10.64 32.96 37.96 12.23 33.57 38.33 11.43 3 0 8.32 -999 ? O2 OHA B 300 >LEU^B 44 34.49 44.23 12.67 34.97 45.92 11.44 34.73 45.07 12.06 3 0 12.54 -999 ? O2 OHA B 300 >LYS^B 45 33.60 41.17 15.69 31.18 43.82 20.82 32.39 42.50 18.25 2 0 13.92 -999 ? C1 EDO B 303 >PHE^B 46 31.03 35.67 16.73 29.49 33.59 17.59 30.26 34.63 17.16 3 0 5.41 -999 ? O1 OHA B 300 >SER^B 47 29.52 37.71 19.88 27.93 39.56 20.29 28.72 38.64 20.09 2 0 10.09 -999 ? C1 EDO B 303 >MET?B 48 27.26 35.05 21.34 27.02 30.78 21.55 27.14 32.91 21.44 2 0 7.23 -999 ? O1 EDO B 301 >ASN^B 49 24.21 37.52 23.34 25.73 38.76 22.49 24.97 38.14 22.91 2 0 8.82 -999 ? C1 EDO B 303 >ARG^B 50 21.53 31.17 27.29 20.60 29.22 29.53 21.06 30.20 28.41 2 0 -4.63 -999 ? C2 EDO B 301s >VAL^B 51 18.88 35.36 26.35 17.39 35.70 24.75 18.14 35.53 25.55 3 0 8.06 -999 ? O1 EDO B 303 >TRP.B 52 20.22 38.17 30.37 17.81 40.67 32.22 19.02 39.42 31.30 3 0 4.56 -999 ? O2 EDO A 301 >ASN.B 53 14.47 39.23 29.69 14.39 39.81 27.63 14.43 39.52 28.66 2 0 7.45 -999 ? O3 OHA A 300 >LYS.B 54 12.19 35.33 27.90 11.07 39.55 24.66 11.63 37.44 26.28 2 0 8.07 -999 ? O1 EDO B 303 >GLY.B 55 11.49 32.65 30.54 12.19 32.66 30.14 11.84 32.66 30.34 1 0 12.12 -999 ? C2 EDO A 301 >GLU.B 56 11.84 28.09 32.68 13.68 28.62 33.56 12.76 28.35 33.12 2 0 12.29 -999 ? C2 EDO B 301 >VAL.B 57 13.94 29.04 26.86 13.02 30.85 26.10 13.48 29.94 26.48 3 0 11.80 -999 ? C2 EDO B 301 >PHE^B 58 16.99 25.85 26.86 15.74 24.77 29.09 16.36 25.31 27.98 3 0 9.80 -999 ? C1 EDO B 301 >ARG^B 59 15.51 33.11 21.85 12.56 32.87 22.66 14.03 32.99 22.26 2 0 8.98 -999 ? O1 EDO B 303 >VAL^B 60 21.31 32.63 22.04 22.97 31.11 21.92 22.14 31.87 21.98 3 0 7.78 -999 ? C2 EDO B 301 >VAL^B 61 21.65 35.67 19.81 20.43 37.49 19.67 21.04 36.58 19.74 3 0 4.72 -999 ? C1 EDO B 303 >MET?B 62 24.84 35.66 17.74 25.85 31.56 16.93 25.34 33.61 17.34 2 0 4.49 -999 ? C8 OHA B 300 >THR^B 63 26.12 38.89 16.25 26.21 40.17 17.98 26.16 39.53 17.11 2 0 8.17 -999 ? C1 EDO B 303 >TYR^B 64 27.91 36.79 12.42 27.43 34.15 13.15 27.67 35.47 12.79 3 0 -4.34 -999 ? C15 OHA B 300s >GLU^B 65 29.13 43.75 14.64 29.81 44.77 16.34 29.47 44.26 15.49 2 0 11.78 -999 ? O2 OHA B 300 >TYR^B 66 29.93 41.14 8.05 29.05 38.50 8.54 29.49 39.82 8.30 3 0 -4.63 -999 ? O2 OHA B 300s >ASP~B 68 32.40 47.03 3.48 33.99 45.71 2.95 33.20 46.37 3.21 2 0 13.18 -999 ? O2 OHA B 300 >ARG~B 69 26.92 44.66 -1.35 26.10 41.88 -2.35 26.51 43.27 -1.85 2 0 11.94 -999 ? O2 OHA B 300 >ALA~B 70 32.13 42.64 0.33 33.36 43.27 -0.29 32.75 42.95 0.02 2 0 13.17 -999 ? O2 OHA B 300 >SER~B 71 32.99 41.19 3.76 34.55 42.86 4.52 33.77 42.02 4.14 2 0 11.23 -999 ? O2 OHA B 300 >PHE~B 72 26.89 40.63 4.18 24.43 39.42 3.76 25.66 40.03 3.97 3 0 5.51 -999 ? O2 OHA B 300 >GLU~B 73 29.17 38.37 -1.50 29.52 39.57 -3.19 29.35 38.97 -2.34 2 0 12.52 -999 ? O2 OHA B 300 >ALA~B 74 32.49 36.69 1.52 33.81 37.43 1.64 33.15 37.06 1.58 2 0 10.47 -999 ? O2 OHA B 300 >ASN~B 75 31.58 36.44 6.24 33.57 36.74 7.01 32.57 36.59 6.63 2 0 7.80 -999 ? O2 OHA B 300 >ILE~B 76 27.00 35.00 3.03 26.09 34.83 3.87 26.55 34.91 3.45 3 0 -5.37 -999 ? C16 OHA B 300s >ALA~B 77 29.88 32.14 1.19 30.75 32.70 0.09 30.32 32.42 0.64 2 0 10.57 -999 ? C15 OHA B 300 >TYR~B 78 33.98 30.79 5.74 35.18 29.25 7.73 34.58 30.02 6.74 3 0 -4.57 -999 ? O2 EDO B 302s >LEU~B 79 28.60 30.96 7.06 29.00 31.97 8.94 28.80 31.46 8.00 3 0 -4.65 -999 ? C15 OHA B 300s >GLU~B 80 25.87 29.82 2.23 25.47 30.87 0.38 25.67 30.35 1.31 2 0 9.40 -999 ? O3 OHA B 300 >ASP~B 81 31.72 26.71 1.79 31.44 27.70 -0.07 31.58 27.20 0.86 2 0 9.93 -999 ? O2 EDO B 302 >THR~B 82 31.57 25.25 5.89 33.29 26.23 6.85 32.43 25.74 6.37 2 0 4.14 -999 ? O2 EDO B 302 >PHE~B 83 29.37 26.09 9.70 31.74 26.52 11.11 30.55 26.30 10.41 3 0 -3.94 -999 ? C5 OHA B 300s >GLY.B 84 25.13 25.52 5.81 25.69 24.95 5.61 25.41 25.23 5.71 1 0 6.79 -999 ? C11 OHA B 300 >ASN~B 86 28.55 20.89 6.48 29.81 19.31 7.11 29.18 20.10 6.80 2 0 8.56 -999 ? C1 OHA B 300 >PRO~B 87 25.99 16.23 4.91 25.54 17.98 6.23 25.77 17.11 5.57 3 0 12.07 -999 ? C1 OHA B 300 >VAL~B 88 27.04 16.48 9.61 28.74 15.19 9.97 27.89 15.84 9.79 3 0 9.14 -999 ? C1 OHA B 300 >PHE~B 89 29.38 21.07 10.69 32.16 20.89 11.00 30.77 20.98 10.85 3 0 -4.39 -999 ? C1 OHA B 300s >LEU~B 90 22.73 20.28 8.73 22.79 22.01 7.34 22.76 21.15 8.04 3 0 9.75 -999 ? C11 OHA B 300 >GLN~B 91 22.62 14.65 12.43 20.56 14.32 12.18 21.59 14.48 12.30 2 0 13.68 -999 ? C2 OHA B 300 >LEU~B 92 25.66 19.24 15.13 27.15 19.30 16.70 26.41 19.27 15.92 3 0 5.89 -999 ? C1 OHA B 300 >VAL~B 93 21.64 21.24 15.35 22.88 22.97 14.73 22.26 22.11 15.04 3 0 7.93 -999 ? C2 OHA B 300 >THR.B 94 18.79 19.35 13.74 18.09 17.31 13.60 18.44 18.33 13.67 2 0 13.64 -999 ? C2 OHA B 300 >THR.B 95 16.02 20.23 16.23 15.95 18.63 17.66 15.99 19.43 16.95 2 0 15.27 -999 ? C2 OHA B 300 >ALA.B 96 17.32 23.83 16.77 18.78 24.23 16.85 18.05 24.03 16.81 2 0 9.91 -999 ? C10 OHA B 300 >LYS^B 97 15.58 26.75 15.12 12.07 22.61 16.46 13.83 24.68 15.79 2 0 15.86 -999 ? C10 OHA B 300 >PHE^B 98 19.93 28.27 13.57 21.71 26.72 15.03 20.82 27.50 14.30 3 0 5.67 -999 ? C10 OHA B 300 >THR^B 99 16.57 32.87 12.26 14.49 33.32 12.55 15.53 33.09 12.41 2 0 8.01 -999 ? O2 EDO B 303 >THR^B 100 18.78 35.65 10.95 20.83 35.23 10.31 19.80 35.44 10.63 2 0 -3.93 -999 ? O3 OHA B 300s >SER^B 101 18.25 39.39 10.53 16.29 39.77 11.86 17.27 39.58 11.20 2 0 4.24 -999 ? O2 EDO B 303 >ARG^B 102 21.57 38.17 5.67 22.33 35.24 5.00 21.95 36.71 5.33 2 0 -3.51 -999 ? O3 OHA B 300s >CYH^B 103 21.15 44.70 8.60 19.85 44.02 10.96 20.50 44.36 9.78 2 0 6.88 -999 ? O2 EDO B 303 >LEU^B 104 22.21 48.82 6.33 22.26 48.58 4.18 22.23 48.70 5.26 3 0 12.78 -999 ? O2 OHA B 300 >VAL^B 105 24.33 49.88 10.24 26.00 49.49 11.48 25.16 49.68 10.86 3 0 13.02 -999 ? O2 OHA B 300 >VAL^B 106 22.36 53.24 10.51 20.17 53.50 10.27 21.27 53.37 10.39 3 0 13.24 -999 ? C8 OHA A 300 >MET?B 107 24.03 54.74 13.57 21.84 57.19 16.30 22.94 55.97 14.94 2 0 8.13 -999 ? O1 OHA A 300 >GLU^B 108 28.75 53.05 14.58 29.82 51.50 13.64 29.28 52.28 14.11 2 0 15.62 -999 ? O1 OHA A 300 >VAL^B 109 28.09 55.53 19.10 26.94 57.30 19.58 27.52 56.41 19.34 3 0 10.38 -999 ? O1 OHA A 300 >GLU.C 3 48.42 41.35 38.72 47.83 39.33 38.40 48.12 40.34 38.56 2 0 15.18 -999 ? C1 EDO C 301 >PRO.C 4 45.42 44.66 40.22 46.66 43.73 41.84 46.04 44.19 41.03 3 0 10.14 -999 ? O1 EDO D 303 >LYS.C 5 44.60 41.44 44.84 46.49 40.43 50.51 45.55 40.94 47.68 2 0 -3.45 -999 ? O1 EDO C 301s >PHE^C 6 40.47 40.56 41.93 40.45 41.71 39.38 40.46 41.14 40.66 3 0 9.10 -999 ? O2 OHA C 300 >THR^C 7 38.39 40.47 47.37 39.01 40.90 49.37 38.70 40.69 48.37 2 0 8.19 -999 ? O1 EDO C 301 >SER^C 8 34.71 39.73 47.20 34.75 38.71 44.92 34.73 39.22 46.06 2 0 -2.81 -999 ? O2 OHA C 300s >PHE^C 9 33.31 42.31 50.80 35.84 43.29 51.43 34.57 42.80 51.12 3 0 -4.66 -999 ? C2 EDO C 303s >THR^C 10 28.82 38.39 49.62 28.42 36.67 48.39 28.62 37.53 49.00 2 0 -3.90 -999 ? C12 OHA C 300s >THR^C 11 25.88 39.36 51.74 25.58 41.32 52.65 25.73 40.34 52.20 2 0 5.02 -999 ? O1 EDO C 303 >ALA^C 12 23.19 36.69 52.26 23.82 35.31 52.45 23.51 36.00 52.35 2 0 7.52 -999 ? C10 OHA C 300 >ASP^C 13 19.21 38.98 53.32 17.51 39.52 54.44 18.36 39.25 53.88 2 0 10.54 -999 ? O1 EDO D 302 >PHE^C 14 19.28 33.21 55.17 21.60 32.37 54.03 20.44 32.79 54.60 3 0 10.31 -999 ? C10 OHA C 300 >ILE.C 15 12.59 34.32 55.05 11.95 35.42 54.39 12.27 34.87 54.72 3 0 -17.46 -999 ? O2 EDO C 302s >ASN~C 16 13.04 32.61 59.43 13.10 30.83 58.25 13.07 31.72 58.84 2 0 14.50 -999 ? O2 EDO C 302 >ASP~C 17 16.79 32.10 63.18 18.65 32.72 63.97 17.72 32.41 63.58 2 0 16.41 -999 ? O2 EDO C 302 >VAL~C 18 16.25 28.41 60.67 14.61 27.03 61.02 15.43 27.72 60.84 3 0 12.24 -999 ? O2 EDO C 302 >ASP~C 19 16.09 30.07 56.08 14.22 29.30 55.66 15.15 29.69 55.87 2 0 12.02 -999 ? O2 EDO C 302 >MET?C 20 20.08 31.02 57.86 21.74 34.19 60.15 20.91 32.60 59.01 2 0 14.03 -999 ? C8 OHA C 300 >GLU~C 21 20.93 29.08 62.73 22.93 29.65 63.32 21.93 29.37 63.02 2 0 13.38 -999 ? O2 EDO C 302 >LEU~C 22 19.47 25.45 56.90 17.94 23.97 57.53 18.71 24.71 57.21 3 0 6.53 -999 ? O2 EDO C 302 >PHE~C 23 23.76 29.55 53.68 25.65 30.47 51.84 24.70 30.01 52.76 3 0 5.49 -999 ? C8 OHA C 300 >ILE~C 24 25.74 28.96 59.16 25.92 29.99 60.05 25.83 29.48 59.60 3 0 10.53 -999 ? C5 OHA C 300 >ASP~C 25 24.41 23.87 59.13 24.62 21.83 59.60 24.52 22.85 59.37 2 0 5.81 -999 ? C1 EDO C 302 >ALA~C 26 25.92 23.54 54.98 24.91 23.87 53.89 25.42 23.70 54.44 2 0 4.35 -999 ? O2 EDO C 302 >VAL~C 27 28.91 25.82 54.34 29.20 27.94 53.83 29.05 26.88 54.08 3 0 4.13 -999 ? C5 OHA C 300 >GLU~C 28 30.51 25.96 59.36 29.52 26.29 61.18 30.02 26.12 60.27 2 0 11.07 -999 ? C5 OHA C 300 >LYS~C 29 30.05 20.77 56.67 25.40 19.08 60.44 27.73 19.93 58.55 2 0 6.19 -999 ? C1 EDO C 302 >THR~C 30 31.11 21.01 53.03 29.41 21.87 52.11 30.26 21.44 52.57 2 0 -4.07 -999 ? C3 OHA C 300s >ALA~C 31 34.33 22.91 53.84 34.62 23.56 55.19 34.48 23.23 54.51 2 0 8.06 -999 ? O1 OHA C 300 >PRO~C 32 35.41 18.89 55.46 35.97 20.22 53.75 35.69 19.55 54.60 3 0 10.39 -999 ? C5 OHA C 300 >VAL~C 33 35.58 19.59 49.83 34.14 18.48 48.64 34.86 19.04 49.24 3 0 9.06 -999 ? C3 OHA C 300 >TRP~C 34 32.65 24.07 50.65 34.35 27.38 51.97 33.50 25.72 51.31 3 0 3.85 -999 ? O1 OHA C 300 >VAL~C 35 38.16 25.06 50.78 38.35 25.68 52.85 38.26 25.37 51.82 3 0 8.16 -999 ? O1 OHA C 300 >GLU~C 37 38.23 21.46 45.43 39.36 20.39 44.01 38.79 20.93 44.72 2 0 12.57 -999 ? O1 OHA C 300 >MET?C 38 39.45 27.16 46.28 35.81 28.95 47.43 37.63 28.05 46.85 2 0 5.50 -999 ? O1 OHA C 300 >LYS~C 39 42.90 27.45 47.89 43.18 27.95 53.99 43.04 27.70 50.94 2 0 9.53 -999 ? O2 EDO C 301 >SER~C 40 44.56 25.51 45.04 42.97 24.03 44.02 43.76 24.77 44.53 2 0 13.84 -999 ? O1 OHA C 300 >ARG~C 41 39.82 26.51 41.31 39.49 23.45 41.19 39.66 24.98 41.25 2 0 12.76 -999 ? O1 OHA C 300 >GLY.C 42 44.38 31.16 44.74 43.74 30.87 45.03 44.06 31.01 44.88 1 0 10.68 -999 ? C2 EDO C 301 >LEU^C 43 40.64 30.93 47.93 39.01 31.41 49.31 39.82 31.17 48.62 3 0 8.53 -999 ? O2 OHA C 300 >LEU^C 44 44.59 34.61 50.36 46.23 35.36 49.13 45.41 34.98 49.74 3 0 4.37 -999 ? C2 EDO C 301 >LYS^C 45 41.11 33.28 52.99 40.72 36.84 58.21 40.91 35.06 55.60 2 0 5.14 -999 ? O2 EDO C 301 >PHE^C 46 35.25 31.44 53.34 32.56 31.22 53.81 33.91 31.33 53.57 3 0 6.20 -999 ? O1 OHA C 300 >SER^C 47 35.46 34.08 56.43 35.45 36.46 56.78 35.45 35.27 56.61 2 0 9.19 -999 ? O2 EDO C 301 >MET?C 48 31.84 33.95 57.29 28.83 31.03 56.49 30.34 32.49 56.89 2 0 7.61 -999 ? C8 OHA C 300 >ASN^C 49 31.28 37.97 59.18 33.25 37.61 58.67 32.26 37.79 58.92 2 0 9.07 -999 ? C1 EDO C 303 >ARG^C 50 24.49 35.41 63.34 21.81 34.78 64.72 23.15 35.09 64.03 2 0 16.21 -999 ? C1 EDO D 302 >VAL^C 51 25.60 40.62 61.17 25.13 42.02 59.47 25.37 41.32 60.32 3 0 7.99 -999 ? C1 EDO D 302 >TRP.C 52 27.83 41.68 65.93 27.64 45.25 67.63 27.74 43.47 66.78 3 0 8.35 -999 ? O3 AOHA D 300 >ASN.C 53 24.96 46.75 64.06 25.78 47.07 62.09 25.37 46.91 63.07 2 0 6.27 -999 ? C1 EDO D 302 >LYS.C 54 20.79 45.55 61.77 24.00 48.62 58.65 22.40 47.08 60.21 2 0 -3.02 -999 ? C1 EDO D 302s >GLY.C 55 18.22 44.18 64.24 18.69 43.70 63.71 18.45 43.94 63.97 1 0 11.46 -999 ? C1 EDO D 302 >GLU.C 56 14.65 41.37 65.62 16.44 41.11 66.71 15.54 41.24 66.16 2 0 15.46 -999 ? C1 EDO D 302 >VAL.C 57 17.75 40.28 60.36 18.78 42.15 59.93 18.27 41.22 60.14 3 0 10.26 -999 ? O1 EDO D 302 >PHE^C 58 17.22 36.03 60.38 15.31 36.42 62.38 16.26 36.22 61.38 3 0 15.38 -999 ? O1 EDO D 302 >ARG^C 59 22.64 41.69 56.03 20.23 43.59 56.32 21.43 42.64 56.18 2 0 5.90 -999 ? O1 EDO D 302 >VAL^C 60 25.80 36.86 56.83 25.90 34.63 56.70 25.85 35.74 56.77 3 0 9.82 -999 ? C1 EDO C 303 >VAL^C 61 28.65 38.44 54.97 29.28 40.58 54.97 28.96 39.51 54.97 3 0 4.92 -999 ? C1 EDO C 303 >MET?C 62 31.24 36.09 53.45 29.02 32.58 52.40 30.13 34.33 52.93 2 0 4.77 -999 ? C10 OHA C 300 >THR^C 63 34.60 37.34 52.33 35.43 38.33 54.10 35.02 37.83 53.21 2 0 8.11 -999 ? C1 EDO C 303 >TYR^C 64 34.78 34.44 48.67 32.45 33.01 49.21 33.61 33.72 48.94 3 0 -4.21 -999 ? C15 OHA C 300s >GLU^C 65 40.27 38.20 51.67 41.18 38.37 53.52 40.72 38.29 52.60 2 0 -3.47 -999 ? O2 EDO C 301s >TYR^C 66 39.94 35.62 45.06 37.35 34.64 45.19 38.64 35.13 45.13 3 0 -4.69 -999 ? O2 OHA C 300s >LYS.C 67 45.63 36.46 45.18 48.73 31.57 45.13 47.18 34.02 45.15 2 0 10.70 -999 ? C2 EDO C 301 >ASP~C 68 46.18 37.78 41.06 46.51 35.69 40.67 46.35 36.74 40.87 2 0 12.95 -999 ? C2 EDO C 301 >ARG~C 69 41.98 39.73 35.25 41.39 42.68 35.89 41.68 41.21 35.57 2 0 12.54 -999 ? O1 EDO D 303 >ALA~C 70 43.39 34.81 37.58 44.85 34.35 37.27 44.12 34.58 37.43 2 0 13.14 -999 ? O2 OHA C 300 >SER~C 71 42.66 33.36 41.03 44.83 33.40 42.10 43.74 33.38 41.56 2 0 11.35 -999 ? O2 OHA C 300 >PHE~C 72 37.81 37.08 40.78 35.28 37.90 39.99 36.54 37.49 40.38 3 0 5.11 -999 ? O2 OHA C 300 >GLU~C 73 38.70 35.96 36.08 36.71 36.48 35.42 37.70 36.22 35.75 2 0 9.54 -999 ? O3 OHA C 300 >ALA~C 74 39.40 30.41 38.44 40.81 29.96 38.77 40.10 30.19 38.61 2 0 10.77 -999 ? O2 OHA C 300 >ASN~C 75 37.75 31.02 42.99 39.21 29.96 44.08 38.48 30.49 43.53 2 0 7.96 -999 ? O2 OHA C 300 >ILE~C 76 33.85 32.95 39.50 33.13 33.45 40.44 33.49 33.20 39.97 3 0 -5.26 -999 ? C16 OHA C 300s >ALA~C 77 34.49 29.01 37.40 35.69 28.88 36.45 35.09 28.94 36.93 2 0 10.90 -999 ? C15 OHA C 300 >TYR~C 78 35.89 25.30 42.22 35.36 23.45 44.21 35.63 24.37 43.21 3 0 8.62 -999 ? O1 OHA C 300 >LEU~C 79 31.80 28.74 42.96 32.65 29.06 44.93 32.22 28.90 43.94 3 0 5.23 -999 ? C13 OHA C 300 >ASP~C 81 32.15 24.02 37.17 32.67 25.20 35.43 32.41 24.61 36.30 2 0 9.96 -999 ? O1 EDO B 301 >THR~C 82 30.53 22.77 41.24 32.12 22.44 42.68 31.33 22.61 41.96 2 0 7.97 -999 ? C6 OHA C 300 >PHE~C 83 28.70 24.49 45.17 30.64 23.48 46.92 29.67 23.99 46.04 3 0 -3.76 -999 ? C6 OHA C 300s >GLY~C 84 25.76 26.32 40.26 25.63 25.54 40.37 25.70 25.93 40.32 1 0 8.75 -999 ? C11 OHA C 300 >ASN~C 86 24.88 21.64 43.28 24.98 20.21 44.89 24.93 20.92 44.09 2 0 4.07 -999 ? C1 OHA C 300 >PRO~C 87 20.42 18.55 42.64 20.75 20.75 42.92 20.58 19.65 42.78 3 0 7.89 -999 ? C1 OHA C 300 >VAL~C 88 20.75 20.85 46.86 21.33 19.31 48.33 21.04 20.08 47.60 3 0 4.85 -999 ? C1 OHA C 300 >PHE~C 89 24.28 25.88 46.01 24.86 28.61 46.02 24.57 27.24 46.02 3 0 5.25 -999 ? C4 OHA C 300 >LEU~C 90 19.49 25.19 43.22 20.62 25.64 41.40 20.05 25.42 42.31 3 0 9.03 -999 ? C1 OHA C 300 >GLN~C 91 15.81 22.96 48.46 14.01 23.67 47.56 14.91 23.32 48.01 2 0 10.60 -999 ? O2 EDO C 302 >LEU~C 92 20.78 25.78 50.31 21.62 24.66 51.91 21.20 25.22 51.11 3 0 5.39 -999 ? O2 EDO C 302 >VAL~C 93 19.52 29.57 48.47 21.33 29.21 47.32 20.42 29.39 47.89 3 0 7.90 -999 ? C10 OHA C 300 >THR.C 94 16.03 29.53 46.89 14.27 28.22 46.68 15.15 28.88 46.78 2 0 13.00 -999 ? O2 EDO C 302 >THR.C 95 14.62 32.17 49.25 12.89 31.15 50.21 13.76 31.66 49.73 2 0 14.49 -999 ? O2 EDO C 302 >ALA.C 96 17.96 33.78 50.33 19.33 33.11 50.59 18.65 33.45 50.46 2 0 9.40 -999 ? C10 OHA C 300 >PHE^C 98 23.31 34.91 47.84 23.53 32.65 49.39 23.42 33.78 48.62 3 0 5.46 -999 ? C10 OHA C 300 >THR^C 99 24.59 40.45 46.65 23.53 42.33 46.86 24.06 41.39 46.76 2 0 7.73 -999 ? O2 EDO C 303 >THR^C 100 28.30 40.46 46.05 29.34 38.61 45.70 28.82 39.54 45.88 2 0 -3.92 -999 ? O3 OHA C 300s >SER^C 101 30.53 43.46 46.01 30.81 45.69 47.02 30.67 44.57 46.51 2 0 4.27 -999 ? O2 EDO C 303 >ARG^C 102 32.24 40.00 41.65 31.18 37.46 40.31 31.71 38.73 40.98 2 0 -3.71 -999 ? O3 OHA C 300s >CYH^C 103 36.70 44.62 44.83 35.08 45.41 46.91 35.89 45.02 45.87 2 0 6.80 -999 ? O2 EDO C 303 >LEU^C 104 40.82 46.32 43.15 40.94 45.76 41.10 40.88 46.04 42.12 3 0 6.74 -999 ? O1 EDO D 303 >VAL^C 105 42.47 45.80 47.35 43.20 44.31 48.80 42.83 45.06 48.08 3 0 8.41 -999 ? O1 EDO C 301 >VAL^C 106 43.57 49.47 47.52 42.54 51.39 47.19 43.06 50.43 47.35 3 0 -4.83 -999 ? C2 EDO D 303s >MET?C 107 45.32 49.26 50.90 45.43 52.58 53.79 45.38 50.92 52.35 2 0 8.22 -999 ? O1 OHA D 300 >GLU^C 108 46.76 44.72 52.80 46.38 42.84 51.80 46.57 43.78 52.30 2 0 -3.82 -999 ? O1 EDO C 301s >VAL.C 109 47.07 47.20 57.29 47.39 45.82 58.84 47.23 46.51 58.06 3 0 8.22 -999 ? O1 EDO C 301 >ALA.D 2 38.44 31.20 73.16 38.61 30.84 74.66 38.53 31.02 73.91 2 0 15.82 -999 ? C1 EDO D 304 >GLU.D 3 38.10 36.29 74.38 36.19 36.71 75.21 37.15 36.50 74.79 2 0 10.72 -999 ? C1 EDO D 304 >PRO.D 4 33.20 34.79 71.20 35.16 35.10 70.26 34.18 34.95 70.73 3 0 13.93 -999 ? C1 EDO D 304 >LYS.D 5 36.35 37.63 66.99 40.84 36.07 63.38 38.60 36.85 65.19 2 0 9.54 -999 ? O2 EDO C 301 >PHE^D 6 33.15 40.98 67.57 31.56 39.78 69.53 32.35 40.38 68.55 3 0 10.26 -999 ? O2 BOHA D 300 >THR^D 7 34.64 42.24 62.12 35.69 41.21 60.48 35.17 41.72 61.30 2 0 8.41 -999 ? O3 BOHA D 300 >SER^D 8 33.17 45.42 60.82 32.25 47.54 61.60 32.71 46.48 61.21 2 0 -2.55 -999 ? O2 BOHA D 300s >PHE^D 9 32.40 43.85 56.43 33.35 41.24 56.82 32.87 42.54 56.62 3 0 4.77 -999 ? C1 EDO C 303 >THR^D 10 32.16 49.95 56.22 32.45 51.63 57.51 32.30 50.79 56.87 2 0 -3.49 -999 ? C12AOHA D 300s >THR^D 11 30.85 50.86 52.78 29.83 49.58 51.32 30.34 50.22 52.05 2 0 4.33 -999 ? O2 EDO D 302 >ALA^D 12 31.73 54.44 51.75 33.03 55.05 52.21 32.38 54.75 51.98 2 0 7.04 -999 ? C10 OHA D 300 >ASP^D 13 28.57 55.37 48.44 28.02 55.39 46.38 28.29 55.38 47.41 2 0 10.64 -999 ? O2 EDO D 302 >PHE^D 14 33.34 58.94 48.16 34.58 58.34 50.57 33.96 58.64 49.37 3 0 9.93 -999 ? C1 EDO D 303 >ILE.D 15 29.00 63.03 44.87 27.46 63.11 44.74 28.23 63.07 44.80 3 0 15.78 -999 ? C1 EDO D 303 >ASN~D 16 32.50 63.00 41.74 33.16 64.54 43.07 32.83 63.77 42.40 2 0 13.17 -999 ? O2 EDO D 303 >ASP~D 17 36.71 60.33 40.53 38.31 59.00 40.57 37.51 59.66 40.55 2 0 6.46 -999 ? O2 EDO D 303 >VAL~D 18 37.50 63.78 43.38 37.77 65.85 42.70 37.63 64.81 43.04 3 0 10.64 -999 ? O2 EDO D 303 >ASP~D 19 34.13 63.33 46.88 33.20 65.15 46.39 33.66 64.24 46.63 2 0 13.29 -999 ? C1 OHA D 300 >MET?D 20 36.67 59.66 46.87 36.46 55.81 44.96 36.56 57.74 45.92 2 0 5.01 -999 ? C1 EDO D 303 >GLU~D 21 40.78 59.85 43.63 41.80 58.03 43.99 41.29 58.94 43.81 2 0 -2.72 -999 ? O2 EDO D 303s >LEU~D 22 39.56 64.29 48.90 40.22 66.05 50.06 39.89 65.17 49.48 3 0 8.39 -999 ? C1 OHA D 300 >PHE~D 23 37.64 58.88 52.38 37.36 57.04 54.43 37.50 57.96 53.41 3 0 5.49 -999 ? C8 OHA D 300 >ILE~D 24 41.56 57.09 48.86 41.52 55.88 48.02 41.54 56.49 48.44 3 0 -4.59 -999 ? C2 EDO D 303s >ASP~D 25 44.77 61.24 49.24 44.79 60.73 47.22 44.78 60.99 48.23 2 0 6.63 -999 ? O2 EDO D 303 >ALA~D 26 43.74 61.41 53.61 42.51 62.23 53.94 43.13 61.82 53.77 2 0 3.75 -999 ? C2 OHA D 300 >VAL~D 27 43.28 57.90 55.06 41.70 56.36 54.99 42.49 57.13 55.02 3 0 -3.64 -999 ? C4 OHA D 300s >GLU~D 28 46.20 55.49 51.51 46.87 55.08 49.56 46.53 55.28 50.53 2 0 6.75 -999 ? C2 EDO D 303 >LYS~D 29 48.50 59.80 54.69 52.72 63.47 54.05 50.61 61.64 54.37 2 0 12.06 -999 ? C2 OHA D 300 >THR~D 30 47.27 59.65 58.27 45.34 60.64 58.26 46.31 60.15 58.26 2 0 -4.13 -999 ? C2 OHA D 300s >ALA~D 31 47.63 55.89 58.69 47.74 54.86 57.59 47.68 55.38 58.14 2 0 7.40 -999 ? C4 OHA D 300 >PRO~D 32 51.92 56.94 58.93 50.33 56.09 60.23 51.13 56.52 59.58 3 0 10.04 -999 ? C4 OHA D 300 >VAL~D 33 48.74 57.51 63.58 48.53 59.55 64.34 48.64 58.53 63.96 3 0 9.27 -999 ? C4 OHA D 300 >TRP~D 34 44.41 56.90 60.16 43.62 53.24 59.05 44.01 55.07 59.61 3 0 3.96 -999 ? C6 OHA D 300 >VAL~D 35 46.65 52.37 62.58 47.19 51.20 60.74 46.92 51.78 61.66 3 0 7.94 -999 ? O1 OHA D 300 >LYS~D 36 49.02 52.42 65.57 53.96 53.99 68.54 51.49 53.20 67.06 2 0 14.37 -999 ? O2 EDO D 304 >GLU~D 37 46.23 56.10 67.92 46.81 56.34 69.95 46.52 56.22 68.94 2 0 7.69 -999 ? O2 EDO D 301 >MET?D 38 43.73 50.96 66.62 41.17 52.08 63.42 42.45 51.52 65.02 2 0 4.79 -999 ? O1 OHA D 300 >LYS~D 39 46.24 48.10 66.71 49.34 46.50 61.71 47.79 47.30 64.21 2 0 11.06 -999 ? O1 EDO C 301 >SER~D 40 47.02 49.07 70.37 46.40 51.35 71.00 46.71 50.21 70.68 2 0 6.38 -999 ? O2 EDO D 304 >ARG~D 41 41.80 51.97 70.83 43.44 54.47 71.52 42.62 53.22 71.18 2 0 4.18 -999 ? O2 EDO D 301s >GLY.D 42 43.17 45.06 69.23 43.09 45.65 68.78 43.13 45.35 69.00 1 0 5.49 -999 ? O2 EDO D 304 >LEU^D 43 42.73 47.12 64.81 42.12 47.63 62.76 42.42 47.38 63.79 3 0 7.61 -999 ? O3 BOHA D 300 >LEU^D 44 43.52 41.38 63.73 43.44 39.89 65.33 43.48 40.64 64.53 3 0 10.48 -999 ? O2 EDO C 301 >LYS^D 45 43.90 44.03 60.27 43.50 40.83 54.76 43.70 42.43 57.51 2 0 -2.75 -999 ? O1 EDO C 301s >PHE^D 46 42.11 49.27 57.64 41.12 51.21 55.89 41.61 50.24 56.76 3 0 5.27 -999 ? O1 OHA D 300 >SER^D 47 41.85 46.75 54.40 40.36 44.97 53.62 41.10 45.86 54.01 2 0 7.61 -999 ? O1 EDO C 301 >MET?D 48 40.35 49.22 51.92 39.88 53.52 51.79 40.11 51.37 51.86 2 0 7.23 -999 ? C8 OHA D 300 >ASN^D 49 38.17 46.34 49.16 39.22 45.33 50.76 38.70 45.83 49.96 2 0 8.90 -999 ? C2 EDO C 303 >ARG^D 50 37.28 52.34 43.94 37.31 54.04 41.32 37.29 53.19 42.63 2 0 -4.52 -999 ? O1 EDO D 303s >VAL^D 51 34.24 48.18 44.33 32.31 48.05 45.25 33.27 48.12 44.79 3 0 8.00 -999 ? O2 EDO C 303 >TRP.D 52 36.81 44.85 41.44 35.09 42.29 39.04 35.95 43.57 40.24 3 0 8.63 -999 ? O3 OHA C 300 >ASN.D 53 31.20 43.94 40.14 30.41 43.52 42.07 30.81 43.73 41.11 2 0 7.28 -999 ? O3 OHA C 300 >LYS.D 54 28.63 48.01 40.73 26.50 43.92 43.29 27.57 45.96 42.01 2 0 8.35 -999 ? O2 EDO C 303 >GLY.D 55 28.84 50.29 37.69 29.38 50.35 38.29 29.11 50.32 37.99 1 0 12.66 -999 ? C1 EDO A 301 >GLU.D 56 30.10 54.02 34.81 32.09 53.37 34.43 31.10 53.69 34.62 2 0 12.74 -999 ? O1 EDO D 303 >VAL.D 57 30.20 54.44 41.17 28.91 52.81 41.81 29.56 53.63 41.49 3 0 11.67 -999 ? O1 EDO D 303 >PHE^D 58 33.00 57.64 41.95 32.68 58.36 39.28 32.84 58.00 40.62 3 0 9.89 -999 ? C1 EDO D 303 >ARG^D 59 29.64 50.96 46.81 27.13 51.14 45.02 28.39 51.05 45.91 2 0 9.27 -999 ? O2 EDO C 303 >VAL^D 60 35.11 51.46 48.80 36.60 53.01 49.26 35.85 52.23 49.03 3 0 7.17 -999 ? C1 EDO D 303 >VAL^D 61 34.59 48.75 51.40 33.35 46.95 51.31 33.97 47.85 51.35 3 0 4.78 -999 ? C2 EDO C 303 >MET?D 62 36.68 49.06 54.49 37.40 53.20 54.97 37.04 51.13 54.73 2 0 4.36 -999 ? C8 OHA D 300 >THR^D 63 37.22 45.99 56.71 37.97 44.49 55.29 37.59 45.24 56.00 2 0 8.14 -999 ? C2 EDO C 303 >TYR^D 64 37.61 48.65 60.56 37.47 51.16 59.41 37.54 49.90 59.99 3 0 -4.18 -999 ? O3 BOHA D 300s >GLU^D 65 39.42 41.51 59.83 40.72 40.25 58.75 40.07 40.88 59.29 2 0 6.20 -999 ? O2 EDO C 301 >TYR^D 66 37.75 44.85 65.88 37.34 47.37 64.81 37.54 46.11 65.35 3 0 -4.45 -999 ? O3 BOHA D 300s >ASP~D 68 38.21 39.74 71.87 39.68 41.13 72.66 38.94 40.43 72.27 2 0 6.04 -999 ? C1 EDO D 304 >ARG~D 69 31.64 42.91 71.72 28.64 43.41 72.07 30.14 43.16 71.90 2 0 11.25 -999 ? O2 BOHA D 300 >ALA~D 70 36.71 44.41 74.11 37.65 43.96 75.22 37.18 44.19 74.67 2 0 3.82 -999 ? C1 EDO D 304 >SER~D 71 38.90 45.39 71.13 40.66 43.78 71.18 39.78 44.58 71.15 2 0 4.83 -999 ? C2 EDO D 304 >PHE~D 72 33.38 45.80 68.28 31.03 47.06 67.52 32.21 46.43 67.90 3 0 -5.34 -999 ? O2 BOHA D 300s >GLU~D 73 32.68 46.96 73.14 30.90 47.63 72.14 31.79 47.29 72.64 2 0 9.09 -999 ? O2 BOHA D 300 >ALA~D 74 37.68 50.15 72.18 38.97 49.47 72.61 38.33 49.81 72.39 2 0 3.28 -999 ? C2 EDO D 304s >ASN~D 75 38.51 49.81 67.44 40.56 49.44 67.72 39.53 49.62 67.58 2 0 6.63 -999 ? O1 EDO D 301 >ILE~D 76 33.18 51.29 68.19 31.94 50.76 67.96 32.56 51.03 68.08 3 0 4.92 -999 ? O2 AOHA D 300 >ALA~D 77 35.07 54.49 70.61 35.30 54.13 72.08 35.19 54.31 71.34 2 0 -3.25 -999 ? C1 EDO D 301s >TYR~D 78 40.75 55.38 68.15 42.72 56.83 66.79 41.73 56.11 67.47 3 0 6.19 -999 ? O2 EDO D 301 >LEU~D 79 36.27 54.85 64.81 37.38 53.68 63.32 36.83 54.26 64.07 3 0 -4.45 -999 ? C15BOHA D 300s >GLU~D 80 31.94 56.72 67.56 30.68 55.92 69.07 31.31 56.32 68.32 2 0 7.14 -999 ? O2 AOHA D 300 >ASP~D 81 36.98 59.82 70.42 35.74 59.13 72.05 36.36 59.48 71.24 2 0 5.35 -999 ? C2 EDO D 301 >THR~D 82 38.76 60.80 66.42 40.64 59.71 66.31 39.70 60.25 66.37 2 0 7.65 -999 ? C6 OHA D 300 >PHE~D 83 38.24 59.55 62.24 40.94 58.99 61.95 39.59 59.27 62.10 3 0 -3.92 -999 ? C6 OHA D 300s >GLY.D 84 32.82 60.27 63.78 33.21 60.85 64.16 33.01 60.56 63.97 1 0 6.82 -999 ? C11 OHA D 300 >LYS.D 85 32.25 63.15 66.16 29.52 59.87 69.57 30.88 61.51 67.86 2 0 10.40 -999 ? O2 AOHA D 300 >ASN~D 86 36.31 65.00 64.45 37.73 66.57 64.12 37.02 65.78 64.28 2 0 8.52 -999 ? C1 OHA D 300 >PRO~D 87 33.27 69.61 64.63 33.45 67.85 63.30 33.36 68.73 63.96 3 0 -11.62 -999 ? C1 OHA D 300s >VAL~D 88 36.13 69.05 60.64 37.88 70.36 60.88 37.00 69.70 60.76 3 0 8.94 -999 ? C1 OHA D 300 >PHE~D 89 38.63 64.42 60.72 41.32 64.71 61.42 39.97 64.56 61.07 3 0 -4.51 -999 ? C1 OHA D 300s >LEU~D 90 31.70 65.31 59.94 30.94 63.83 61.35 31.32 64.57 60.65 3 0 9.79 -999 ? C1 OHA D 300 >GLN~D 91 33.11 70.60 55.96 31.06 70.84 55.50 32.09 70.72 55.73 2 0 12.75 -999 ? C1 OHA D 300 >LEU~D 92 36.92 65.75 55.20 38.85 65.44 54.33 37.88 65.59 54.77 3 0 -4.88 -999 ? C1 OHA D 300s >VAL~D 93 33.19 63.61 53.71 33.99 62.05 55.03 33.59 62.83 54.37 3 0 7.24 -999 ? C1 OHA D 300 >THR.D 94 29.96 65.55 54.01 29.27 67.62 53.88 29.62 66.58 53.95 2 0 12.68 -999 ? C1 OHA D 300 >THR.D 95 28.35 64.40 50.73 29.09 65.77 49.23 28.72 65.09 49.98 2 0 14.19 -999 ? C1 OHA D 300 >ALA.D 96 29.60 60.77 51.07 30.98 60.39 51.53 30.29 60.58 51.30 2 0 9.79 -999 ? C10 OHA D 300 >PHE^D 98 30.93 56.79 55.60 33.17 58.18 54.72 32.05 57.49 55.16 3 0 5.36 -999 ? C10 OHA D 300 >THR^D 99 26.97 52.34 55.96 25.86 52.07 54.12 26.41 52.20 55.04 2 0 -3.98 -999 ? O2 EDO D 302s >THR^D 100 28.40 49.81 58.47 30.05 50.43 59.80 29.22 50.12 59.13 2 0 3.97 -999 ? C14AOHA D 300s >SER^D 101 27.78 46.08 59.08 26.49 45.26 57.22 27.13 45.67 58.15 2 0 -3.19 -999 ? C2 EDO D 302s >ARG^D 102 28.84 47.88 64.89 28.89 50.83 65.80 28.87 49.36 65.34 2 0 -3.98 -999 ? O2 AOHA D 300s >CYH^D 103 29.64 41.16 62.62 29.26 41.44 59.88 29.45 41.30 61.25 2 0 6.85 -999 ? O1 EDO C 303 >LEU^D 104 29.60 37.41 65.57 29.96 35.89 67.06 29.78 36.65 66.31 3 0 13.28 -999 ? O2 BOHA D 300 >VAL^D 105 33.16 35.92 62.94 35.29 36.21 62.35 34.22 36.06 62.64 3 0 12.99 -999 ? O2 EDO C 301 >VAL^D 106 31.43 32.48 62.55 29.31 32.04 62.04 30.37 32.26 62.30 3 0 13.56 -999 ? O1 OHA C 300 >MET?D 107 34.08 30.73 60.46 32.99 27.74 57.50 33.54 29.23 58.98 2 0 8.30 -999 ? O1 OHA C 300 >GLU^D 108 38.58 32.49 60.98 39.77 34.10 61.65 39.18 33.29 61.31 2 0 9.02 -999 ? O2 EDO C 301 >VAL.D 109 39.89 29.41 56.94 38.37 28.11 55.99 39.13 28.76 56.46 3 0 10.25 -999 ? O2 EDO C 301