REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 29-JUL-08 3DZA COMPND UNCHARACTERIZED PUTATIVE MEMBRANE PROTEIN; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE SUBSP. PNEUMONIAE MGH SOURCE 3 78578; SOURCE 4 ORGANISM_TAXID: 272620; SOURCE 5 GENE: YP_001337144.1, YFDX, KPN78578_34530, KPN_03482; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 65 8 HET MSE A 113 8 HET MSE A 174 8 HET MSE A 215 8 HET MSE B 65 8 HET MSE B 113 8 HET MSE B 174 8 HET MSE B 215 13 HET MSE C 65 8 HET MSE C 113 8 HET MSE C 174 8 HET MSE C 215 8 HET MSE D 65 8 HET MSE D 113 8 HET MSE D 174 8 HET MSE D 215 8 HET ZN A 501 1 HET ZN A 502 1 HET ZN A 503 1 HET ZN B 502 1 HET ZN B 503 1 HET ACT B 1 4 HET ACT B 3 4 HET ZN C 501 1 HET ZN C 503 1 HET ZN C 504 1 HET ZN C 505 1 HET ACT C 4 4 HET ZN D 502 1 HET ACT D 2 4 HET ACT D 5 4 HET EDO A 6 4 HET EDO A 12 4 HET EDO A 18 4 HET EDO A 19 4 HET EDO A 25 4 HET EDO B 14 4 HET EDO B 15 4 HET EDO B 21 4 HET EDO B 22 4 HET EDO B 24 4 HET EDO B 27 4 HET EDO B 29 4 HET EDO C 7 4 HET EDO C 11 4 HET EDO C 13 4 HET EDO C 20 4 HET EDO D 8 4 HET EDO D 9 4 HET EDO D 10 4 HET EDO D 16 4 HET EDO D 17 4 HET EDO D 23 4 HET EDO D 26 4 HET EDO D 28 4 SITE 1 AC1 6 HIS A 77 GLU B 169 HOH B 590 HOH B 597 SITE 1 AC2 6 GLU A 169 HOH A 547 HOH A 557 HOH A 574 SITE 1 AC3 6 ASP A 212 HOH A 565 HOH A 578 ASP D 212 SITE 1 AC4 5 GLU A 138 GLU B 138 HOH B 613 HOH B 632 SITE 1 AC5 6 ASP B 212 HOH B 539 HOH B 567 HOH B 576 SITE 1 AC6 6 EDO A 19 GLN B 79 PRO B 80 ASP B 81 SITE 1 AC7 8 THR A 45 ASN A 63 THR B 45 ASN B 63 SITE 1 AC8 5 HIS C 77 EDO D 16 GLU D 169 HOH D 730 SITE 1 AC9 4 ASP C 108 GLU C 214 HOH C 701 HOH C 717 SITE 1 BC1 4 ASP B 97 HOH B 696 GLU C 146 HOH C 657 SITE 1 BC2 5 EDO C 13 GLU C 169 HOH C 557 HOH C 566 SITE 1 BC3 6 GLN C 79 PRO C 80 ASP C 81 SER C 82 SITE 1 BC4 5 GLU C 138 GLU D 138 HOH D 823 HOH D 887 SITE 1 BC5 9 THR C 45 ASN C 63 THR D 45 ASN D 63 SITE 1 BC6 6 GLN D 79 PRO D 80 ASP D 81 SER D 82 SITE 1 BC7 6 TYR A 172 GLU A 206 ILE A 209 VAL A 211 SITE 1 BC8 6 ALA A 96 SER A 100 TRP A 101 HOH A 520 SITE 1 BC9 7 GLN A 178 LYS A 181 ALA A 182 GLN A 185 SITE 1 CC1 8 ALA A 149 GLY A 151 ACT B 1 GLY B 78 SITE 1 CC2 6 ALA A 62 ILE A 121 ASN A 122 HOH A 510 SITE 1 CC3 4 ASN B 122 HOH B 518 HOH B 521 HOH B 677 SITE 1 CC4 6 ALA B 96 SER B 100 TRP B 101 HOH B 514 SITE 1 CC5 3 EDO B 22 MSE B 215 ALA C 109 SITE 1 CC6 4 EDO B 21 ARG B 161 LYS C 85 HOH C 563 SITE 1 CC7 4 GLN A 69 TYR B 172 HOH B 730 HOH B 798 SITE 1 CC8 4 SER A 124 HOH A 708 HOH B 750 HOH B 781 SITE 1 CC9 5 GLU B 206 ILE B 209 VAL B 211 HOH B 534 SITE 1 DC1 5 ILE C 121 ASN C 122 HOH C 522 HOH C 527 SITE 1 DC2 7 LYS C 49 GLN C 60 ALA C 96 SER C 100 SITE 1 DC3 9 LEU C 55 VAL C 57 GLU C 169 GLN C 171 SITE 1 DC4 5 ASP B 130 LYS C 181 ALA C 182 GLN C 185 SITE 1 DC5 2 HOH D 717 HOH D 947 SITE 1 DC6 7 LYS D 49 ALA D 96 SER D 100 TRP D 101 SITE 1 DC7 6 ALA A 115 HOH A 598 GLN B 46 GLU B 50 SITE 1 DC8 7 HIS C 77 ZN C 501 LEU D 55 VAL D 57 SITE 1 DC9 5 ASP A 130 GLN D 178 ALA D 182 GLN D 185 SITE 1 EC1 3 GLN C 69 TYR D 172 HOH D 958 SITE 1 EC2 5 ILE D 121 ASN D 122 HOH D 725 HOH D 733 SITE 1 EC3 2 ARG A 161 MSE A 215 >ALA.A 38 81.59 -15.57 3.07 82.79 -15.95 3.92 82.19 -15.76 3.49 2 0 19.48 -999 ? O2 EDO B 15 >PRO.A 39 77.63 -15.91 4.99 79.10 -14.29 4.50 78.36 -15.10 4.75 3 0 16.38 -999 ? O2 EDO B 15 >ALA.A 40 79.26 -11.65 7.93 78.67 -10.24 8.20 78.97 -10.95 8.07 2 0 14.65 -999 ? O ACT B 1 >ALA.A 41 79.30 -13.77 11.12 80.53 -14.34 11.83 79.92 -14.05 11.47 2 0 13.83 -999 ? O2 EDO B 15 >ALA.A 42 76.92 -12.63 13.89 75.91 -13.50 14.64 76.42 -13.07 14.26 2 0 9.94 -999 ? O2 EDO B 15 >ALA~A 43 78.56 -9.88 16.00 79.67 -9.28 15.18 79.12 -9.58 15.59 2 0 9.78 -999 ? O ACT B 3 >THR~A 44 75.32 -8.38 17.26 73.38 -9.30 17.44 74.35 -8.84 17.35 2 0 5.63 -999 ? C ACT B 3 >THR~A 45 76.58 -6.44 20.26 76.92 -6.95 22.33 76.75 -6.70 21.29 2 0 -3.22 -999 ? O ACT B 3s >GLN~A 46 81.43 -4.70 16.72 81.01 -5.24 14.70 81.22 -4.97 15.71 2 0 10.95 -999 ? O ACT B 3 >VAL~A 47 77.14 -4.16 15.18 76.52 -5.36 13.45 76.83 -4.76 14.32 3 0 9.20 -999 ? O ACT B 3 >GLN~A 48 72.44 -4.29 17.55 70.97 -5.10 18.87 71.71 -4.69 18.21 2 0 4.52 -999 ? CH3 ACT B 3 >LYS~A 49 76.69 -0.47 19.29 80.63 2.11 21.65 78.66 0.82 20.47 2 0 6.52 -999 ? O1 EDO A 12 >GLU~A 50 80.05 1.05 14.21 81.42 -0.02 13.00 80.74 0.51 13.60 2 0 8.67 -999 ? O ACT B 1 >ALA~A 51 75.20 1.64 14.48 74.21 0.59 13.95 74.71 1.11 14.21 2 0 8.22 -999 ? O ACT B 1 >ALA~A 52 73.41 3.07 17.52 72.97 2.29 18.78 73.19 2.68 18.15 2 0 8.17 -999 ? O1 EDO A 12 >ASP~A 53 77.83 4.95 18.57 78.27 3.92 20.38 78.05 4.44 19.47 2 0 6.07 -999 ? O1 EDO A 12 >VAL~A 54 76.13 7.05 14.95 77.11 5.80 13.40 76.62 6.43 14.18 3 0 7.46 -999 ? O ACT B 1 >LEU~A 55 71.36 6.08 15.14 70.78 5.08 13.30 71.07 5.58 14.22 3 0 5.73 -999 ? ZN ZN A 502 >VAL.A 57 70.66 6.07 20.38 69.08 4.93 19.38 69.87 5.50 19.88 3 0 7.52 -999 ? ZN ZN A 502 >ALA~A 58 71.94 4.58 23.68 71.86 5.30 25.02 71.90 4.94 24.35 2 0 4.51 -999 ? C1 EDO A 12 >VAL~A 59 71.39 0.90 22.93 72.38 -0.70 21.74 71.89 0.10 22.34 3 0 6.91 -999 ? O1 EDO A 12 >GLN~A 60 74.32 0.52 28.48 76.28 -0.07 28.86 75.30 0.22 28.67 2 0 4.28 -999 ? C2 EDO A 12 >GLY~A 61 69.60 1.73 27.70 69.68 1.14 27.16 69.64 1.43 27.43 1 0 6.67 -999 ? O2 EDO A 25 >ALA~A 62 67.42 -0.48 25.46 67.44 -0.53 23.94 67.43 -0.50 24.70 2 0 -3.67 -999 ? O2 EDO A 25s >ASN~A 63 70.92 -3.61 26.57 71.47 -4.02 24.52 71.19 -3.81 25.54 2 0 -3.89 -999 ? CH3 ACT B 3s >ALA~A 64 68.81 -2.39 30.39 69.26 -1.07 31.03 69.04 -1.73 30.71 2 0 8.42 -999 ? O2 EDO A 25 >MET?A 65 65.07 -2.12 29.67 64.54 0.80 31.12 64.80 -0.66 30.39 2 0 6.31 -999 ? C2 EDO A 25 >ARG~A 66 65.47 -7.61 24.66 64.84 -6.76 21.70 65.16 -7.18 23.18 2 0 4.71 -999 ? O2 EDO B 14 >ASP~A 67 67.97 -6.41 31.79 69.82 -6.86 30.87 68.90 -6.64 31.33 2 0 8.32 -999 ? CH3 ACT B 3 >ILE~A 68 63.70 -3.83 33.30 63.57 -2.62 34.01 63.64 -3.23 33.65 3 0 8.91 -999 ? O1 EDO A 25 >GLN~A 69 60.16 -7.26 28.61 60.68 -7.41 26.56 60.42 -7.34 27.58 2 0 -3.64 -999 ? C1 EDO B 24s >PHE~A 70 64.04 -10.84 28.92 64.14 -11.18 26.11 64.09 -11.01 27.51 3 0 8.26 -999 ? C1 EDO B 24 >ALA~A 71 63.14 -9.97 34.90 63.87 -8.83 35.70 63.50 -9.40 35.30 2 0 12.75 -999 ? O1 EDO B 24 >ARG~A 72 58.04 -5.77 34.82 55.01 -5.64 34.21 56.52 -5.70 34.51 2 0 9.62 -999 ? O1 EDO B 24 >LEU~A 73 59.26 -12.53 31.52 58.25 -13.27 29.76 58.75 -12.90 30.64 3 0 6.16 -999 ? ZN ZN A 501 >ALA~A 74 61.14 -14.53 34.98 62.67 -14.25 35.15 61.90 -14.39 35.07 2 0 9.60 -999 ? ZN ZN A 501 >LEU~A 75 59.17 -12.31 38.83 60.48 -11.18 40.11 59.82 -11.74 39.47 3 0 12.53 -999 ? ZN ZN A 501 >PHE~A 76 54.65 -12.90 37.06 53.74 -10.70 38.55 54.20 -11.80 37.81 3 0 10.73 -999 ? ZN ZN A 501 >HIS.A 77 57.83 -17.95 33.30 56.76 -17.27 31.62 57.29 -17.61 32.46 3 0 -3.28 -999 ? ZN ZN A 501s >GLY.A 78 58.95 -18.93 39.35 59.40 -18.69 38.68 59.17 -18.81 39.01 1 0 10.28 -999 ? ZN ZN A 501 >GLN~A 79 62.06 -19.28 36.17 62.20 -19.34 34.07 62.13 -19.31 35.12 2 0 7.71 -999 ? ZN ZN A 501 >PRO~A 80 63.36 -17.36 42.60 63.49 -16.22 40.66 63.42 -16.79 41.63 3 0 14.27 -999 ? ZN ZN A 501 >ASP~A 81 67.96 -17.84 40.28 66.96 -19.23 38.82 67.46 -18.53 39.55 2 0 14.37 -999 ? ZN ZN A 501 >SER~A 82 67.05 -15.40 36.62 66.60 -17.27 35.13 66.82 -16.33 35.87 2 0 11.98 -999 ? ZN ZN A 501 >ALA~A 83 65.16 -12.28 37.81 63.86 -12.22 38.68 64.51 -12.25 38.25 2 0 13.50 -999 ? ZN ZN A 501 >LYS~A 84 68.11 -11.39 40.09 72.63 -11.35 43.01 70.37 -11.37 41.55 2 0 18.89 -999 ? O2 EDO A 18 >LYS~A 85 70.68 -11.89 37.36 72.36 -17.95 37.13 71.52 -14.92 37.25 2 0 16.50 -999 ? OXT ACT B 3 >LEU~A 86 67.26 -10.15 34.37 66.86 -11.50 32.70 67.06 -10.83 33.54 3 0 12.01 -999 ? OXT ACT B 3 >THR~A 87 68.04 -6.93 37.37 66.46 -7.44 38.82 67.25 -7.19 38.10 2 0 12.53 -999 ? O2 EDO A 18 >ASP~A 88 72.51 -8.15 38.96 72.00 -8.65 40.98 72.25 -8.40 39.97 2 0 16.37 -999 ? O2 EDO A 18 >ASP~A 89 72.31 -7.66 33.60 73.53 -7.35 31.89 72.92 -7.51 32.74 2 0 8.85 -999 ? OXT ACT B 3 >ALA~A 90 70.30 -3.72 34.33 68.80 -3.72 34.65 69.55 -3.72 34.49 2 0 11.79 -999 ? O2 EDO A 25 >ALA~A 91 72.00 -2.12 37.33 72.06 -2.71 38.74 72.03 -2.41 38.04 2 0 12.97 -999 ? O2 EDO A 18 >ALA~A 92 75.47 -2.70 35.85 76.14 -4.10 35.54 75.81 -3.40 35.69 2 0 10.89 -999 ? C2 EDO A 12 >LEU~A 93 73.41 -1.81 31.57 73.73 -3.40 30.06 73.57 -2.61 30.81 3 0 7.68 -999 ? C2 EDO A 12 >LEU~A 94 71.52 1.79 34.85 69.48 1.71 34.00 70.50 1.75 34.42 3 0 8.63 -999 ? C2 EDO A 12 >ALA~A 95 75.90 2.34 36.32 76.47 1.29 37.24 76.19 1.82 36.78 2 0 9.18 -999 ? O2 EDO A 12 >ALA.A 96 77.94 3.40 33.27 77.56 3.18 31.82 77.75 3.29 32.54 2 0 -3.36 -999 ? O2 EDO A 12s >ASP~A 97 80.61 7.33 34.41 81.74 7.61 32.65 81.18 7.47 33.53 2 0 6.68 -999 ? O2 EDO A 12 >ASP~A 98 76.90 11.11 34.52 75.68 10.50 36.11 76.29 10.80 35.31 2 0 9.91 -999 ? C2 EDO A 12 >ALA~A 99 79.75 11.30 31.02 81.27 11.37 31.21 80.51 11.33 31.12 2 0 8.45 -999 ? O2 EDO A 12 >SER~A 100 79.14 8.28 28.83 78.63 6.27 30.10 78.88 7.28 29.47 2 0 -2.74 -999 ? O2 EDO A 12s >TRP~A 101 75.02 6.82 31.70 72.73 4.30 29.74 73.88 5.56 30.72 3 0 -3.54 -999 ? C2 EDO A 12s >ALA~A 102 75.60 12.54 28.12 76.80 13.40 28.61 76.20 12.97 28.37 2 0 8.79 -999 ? C1 EDO A 12 >LYS~A 103 75.82 12.35 24.30 79.33 8.13 21.07 77.58 10.24 22.69 2 0 7.22 -999 ? O1 EDO A 12 >PHE.A 104 73.59 8.23 23.81 75.56 6.73 22.53 74.58 7.48 23.17 3 0 4.85 -999 ? O1 EDO A 12 >VAL.A 105 70.59 12.89 26.47 70.90 13.57 28.56 70.75 13.23 27.51 3 0 9.84 -999 ? C1 EDO A 12 >LYS.A 106 67.68 14.72 24.79 63.29 14.89 21.06 65.49 14.80 22.92 2 0 6.12 -999 ? ZN ZN A 503 >THR.A 107 68.57 17.99 26.44 70.44 18.65 25.65 69.50 18.32 26.05 2 0 12.77 -999 ? O1 EDO D 10 >ASP.A 108 65.52 20.44 23.64 65.49 19.11 21.99 65.50 19.78 22.82 2 0 8.87 -999 ? ZN ZN A 503 >ALA.A 109 63.04 17.00 26.09 63.42 15.82 26.94 63.23 16.41 26.51 2 0 8.34 -999 ? ZN ZN A 503 >ALA.A 111 57.53 16.09 28.25 56.61 15.22 27.39 57.07 15.66 27.82 2 0 6.13 -999 ? ZN ZN A 503 >LYS.A 112 59.11 14.91 31.45 64.89 17.44 31.65 62.00 16.18 31.55 2 0 4.93 -999 ? O1 EDO D 10 >MET?A 113 57.50 12.95 34.25 56.24 9.06 33.24 56.87 11.01 33.75 2 0 7.51 -999 ? O1 EDO A 6 >ILE.A 114 60.74 12.74 37.59 61.08 11.55 37.91 60.91 12.14 37.75 3 0 6.73 -999 ? C2 EDO D 10 >ALA.A 115 63.13 16.30 36.69 63.35 17.42 37.72 63.24 16.86 37.20 2 0 -3.66 -999 ? O1 EDO D 10s >ASP.A 116 65.22 12.65 35.25 66.56 11.15 35.96 65.89 11.90 35.60 2 0 9.47 -999 ? O1 EDO D 10 >ARG.A 117 70.74 15.31 31.95 71.71 18.07 31.03 71.23 16.69 31.49 2 0 10.79 -999 ? O1 EDO D 10 >TYR^A 118 63.67 12.09 30.15 61.64 11.80 32.04 62.65 11.95 31.09 3 0 7.80 -999 ? C1 EDO D 10 >VAL^A 119 68.26 9.49 27.43 70.01 8.33 28.22 69.13 8.91 27.83 3 0 7.86 -999 ? C1 EDO A 12 >ILE^A 120 67.51 9.17 22.57 67.06 9.92 21.38 67.29 9.55 21.97 3 0 7.56 -999 ? ZN ZN A 502 >ILE^A 121 67.12 4.05 25.81 66.46 3.90 26.98 66.79 3.97 26.39 3 0 -5.12 -999 ? O2 EDO A 25s >ASN^A 122 64.57 2.43 21.95 64.48 0.64 20.76 64.53 1.54 21.36 2 0 -3.95 -999 ? O2 EDO A 25s >ALA^A 123 64.09 4.88 18.22 65.01 6.02 17.74 64.55 5.45 17.98 2 0 6.16 -999 ? ZN ZN A 502 >SER^A 124 62.21 3.62 15.21 60.01 3.23 16.16 61.11 3.42 15.69 2 0 -3.91 -999 ? C1 EDO B 27s >ILE^A 125 61.38 4.34 10.50 61.91 5.51 9.83 61.64 4.93 10.17 3 0 8.75 -999 ? C1 EDO B 27 >ALA^A 126 57.26 6.02 11.55 56.58 7.05 12.52 56.92 6.53 12.03 2 0 9.42 -999 ? C1 EDO B 27 >LEU^A 127 57.11 4.90 7.13 57.20 4.28 5.01 57.15 4.59 6.07 3 0 12.10 -999 ? O2 EDO B 27 >SER^A 128 53.07 6.86 5.99 50.94 8.05 6.08 52.00 7.45 6.03 2 0 6.73 -999 ? C1 EDO D 17 >GLU.A 129 53.75 4.83 1.36 54.43 4.21 -0.52 54.09 4.52 0.42 2 0 8.61 -999 ? C2 EDO D 17 >ASP.A 130 48.39 6.51 -0.61 49.32 7.09 -2.44 48.85 6.80 -1.52 2 0 -3.65 -999 ? O2 EDO D 17s >TYR.A 131 51.18 1.44 0.83 52.41 1.68 3.33 51.79 1.56 2.08 3 0 9.39 -999 ? O1 EDO D 17 >VAL.A 132 49.67 3.66 -4.84 47.70 4.40 -5.43 48.69 4.03 -5.14 3 0 7.30 -999 ? O2 EDO D 17 >ALA.A 133 52.41 3.92 -7.44 53.08 2.74 -8.19 52.74 3.33 -7.82 2 0 11.36 -999 ? O2 EDO D 17 >THR~A 134 52.48 7.06 -9.56 51.70 8.56 -8.18 52.09 7.81 -8.87 2 0 7.90 -999 ? O2 EDO D 17 >PRO~A 135 53.39 8.72 -13.52 54.48 8.18 -11.62 53.94 8.45 -12.57 3 0 12.76 -999 ? O2 EDO D 17 >GLU~A 136 54.18 13.07 -10.34 52.77 11.95 -11.55 53.47 12.51 -10.95 2 0 11.30 -999 ? O2 EDO D 17 >LYS~A 137 56.34 8.86 -6.59 52.47 6.32 -2.95 54.40 7.59 -4.77 2 0 6.25 -999 ? O2 EDO D 17 >GLU~A 138 57.02 4.78 -9.73 55.99 4.22 -11.50 56.50 4.50 -10.62 2 0 -14.25 -999 ? O2 EDO D 17s >SER~A 139 60.74 9.38 -9.66 60.12 10.02 -11.89 60.43 9.70 -10.78 2 0 16.07 -999 ? O2 EDO D 17 >ALA~A 140 60.84 10.80 -6.11 59.64 11.30 -5.34 60.24 11.05 -5.72 2 0 12.28 -999 ? C2 EDO D 17 >ILE~A 141 60.91 6.09 -4.65 60.17 5.02 -4.12 60.54 5.55 -4.38 3 0 13.64 -999 ? C2 EDO D 17 >GLN~A 142 65.79 6.48 -9.40 65.54 6.51 -11.51 65.67 6.49 -10.45 2 0 18.00 -999 ? C2 EDO A 19 >SER~A 143 65.88 10.51 -6.43 65.82 12.90 -6.44 65.85 11.70 -6.44 2 0 15.24 -999 ? C1 EDO A 19 >ALA~A 144 65.65 9.91 -2.65 64.38 9.55 -1.88 65.02 9.73 -2.26 2 0 13.44 -999 ? C1 EDO A 19 >ASN~A 145 67.25 5.46 -3.88 65.66 4.24 -3.16 66.46 4.85 -3.52 2 0 12.91 -999 ? C2 EDO A 19 >GLU~A 146 69.90 8.16 -7.37 68.98 9.01 -9.12 69.44 8.59 -8.24 2 0 14.22 -999 ? C2 EDO A 19 >LYS~A 147 70.47 11.19 -2.14 66.60 15.88 -3.69 68.54 13.53 -2.92 2 0 13.52 -999 ? O2 EDO D 28 >LEU~A 148 69.55 7.61 1.10 67.76 7.98 2.33 68.66 7.79 1.72 3 0 8.28 -999 ? C1 EDO A 19 >ALA~A 149 73.48 6.87 -1.15 73.50 6.47 -2.63 73.49 6.67 -1.89 2 0 -6.09 -999 ? C2 EDO A 19s >LYS.A 150 75.48 10.08 -0.75 72.20 14.17 -3.23 73.84 12.13 -1.99 2 0 9.89 -999 ? C1 EDO A 19 >GLY.A 151 74.36 10.77 2.85 74.05 11.15 2.23 74.21 10.96 2.54 1 0 -3.82 -999 ? C1 EDO A 19s >ASP~A 152 71.95 14.16 0.40 70.68 15.88 0.20 71.32 15.02 0.30 2 0 10.44 -999 ? C1 EDO A 19 >GLN~A 153 68.45 12.43 6.79 68.70 12.78 8.87 68.57 12.61 7.83 2 0 6.15 -999 ? ZN ZN A 502 >LYS~A 154 67.65 16.24 4.32 65.16 20.98 4.65 66.40 18.61 4.49 2 0 6.37 -999 ? O2 EDO D 28 >GLY~A 155 67.36 16.16 0.53 67.15 15.56 1.07 67.26 15.86 0.80 1 0 11.14 -999 ? O2 EDO D 28 >ALA~A 156 66.00 12.61 0.62 66.76 11.37 1.11 66.38 11.99 0.87 2 0 10.82 -999 ? C1 EDO A 19 >ILE~A 157 63.67 13.58 4.81 63.15 12.47 5.38 63.41 13.03 5.09 3 0 8.68 -999 ? C2 EDO D 28 >ASP~A 158 63.11 17.72 1.41 63.57 18.78 3.21 63.34 18.25 2.31 2 0 5.86 -999 ? O2 EDO D 28 >THR~A 159 61.96 14.74 -1.76 63.33 14.25 -3.33 62.65 14.50 -2.55 2 0 12.45 -999 ? O2 EDO D 28 >LEU~A 160 60.36 10.93 0.73 61.50 9.12 0.33 60.93 10.02 0.53 3 0 12.24 -999 ? C2 EDO D 28 >ARG~A 161 57.45 17.40 4.09 60.33 17.39 5.11 58.89 17.39 4.60 2 0 -3.72 -999 ? O2 EDO D 28s >LEU~A 162 57.84 17.21 -2.36 58.38 19.26 -1.90 58.11 18.23 -2.13 3 0 9.00 -999 ? O2 EDO D 28 >ALA~A 163 55.76 13.09 -3.15 56.72 12.10 -3.71 56.24 12.60 -3.43 2 0 9.08 -999 ? C2 EDO D 17 >GLY.A 164 53.43 12.20 -0.25 54.17 11.91 -0.26 53.80 12.06 -0.25 1 0 5.22 -999 ? C2 EDO D 17 >ILE.A 165 56.90 9.10 0.83 57.51 7.95 0.16 57.21 8.52 0.50 3 0 8.93 -999 ? C2 EDO D 17 >GLY^A 166 56.08 10.81 5.24 56.32 10.06 5.01 56.20 10.43 5.12 1 0 9.13 -999 ? C1 EDO D 28 >VAL^A 167 58.94 9.62 7.46 60.28 8.31 6.31 59.61 8.97 6.89 3 0 10.87 -999 ? C2 EDO D 28 >ILE^A 168 58.67 11.58 11.77 57.38 12.11 11.96 58.03 11.84 11.86 3 0 9.02 -999 ? C1 EDO D 28 >GLU^A 169 63.73 8.96 15.16 65.47 10.12 15.35 64.60 9.54 15.26 2 0 -2.62 -999 ? ZN ZN A 502s >ASN^A 170 58.75 6.40 17.29 57.07 6.43 15.96 57.91 6.41 16.62 2 0 7.70 -999 ? C1 EDO B 27 >GLN^A 171 63.02 10.03 19.16 63.88 11.95 19.45 63.45 10.99 19.30 2 0 6.60 -999 ? ZN ZN A 502 >TYR^A 172 60.90 4.29 22.57 58.92 3.46 20.82 59.91 3.87 21.69 3 0 -4.91 -999 ? C2 EDO A 6s >LEU^A 173 62.73 9.88 26.44 62.72 11.23 24.71 62.73 10.56 25.58 3 0 8.73 -999 ? ZN ZN A 503 >MET?A 174 64.56 7.00 29.71 67.16 3.77 30.81 65.86 5.38 30.26 2 0 7.72 -999 ? C2 EDO A 25 >PRO^A 175 63.06 8.06 33.76 64.73 8.63 32.38 63.89 8.34 33.07 3 0 9.59 -999 ? C2 EDO A 18 >LEU~A 176 69.84 8.88 33.49 71.78 7.88 33.33 70.81 8.38 33.41 3 0 8.46 -999 ? C2 EDO A 12 >ASN~A 177 68.44 10.21 38.36 68.72 10.12 40.48 68.58 10.17 39.42 2 0 9.12 -999 ? C2 EDO A 18 >GLN~A 178 62.44 7.92 38.58 62.34 8.98 40.47 62.39 8.45 39.53 2 0 -4.36 -999 ? C2 EDO A 18s >THR~A 179 65.58 4.29 36.36 65.23 3.73 34.30 65.41 4.01 35.33 2 0 8.40 -999 ? C2 EDO A 18 >ARG~A 180 71.91 5.83 37.57 74.11 7.39 36.14 73.01 6.61 36.85 2 0 8.57 -999 ? C2 EDO A 12 >ALA~A 182 63.91 1.92 40.45 63.04 2.08 39.17 63.48 2.00 39.81 2 0 -3.46 -999 ? O2 EDO A 18s >VAL~A 183 66.36 -0.88 39.57 67.54 -1.48 37.83 66.95 -1.18 38.70 3 0 8.08 -999 ? O2 EDO A 18 >ALA~A 184 68.18 -0.54 42.93 68.97 0.74 43.40 68.58 0.10 43.17 2 0 8.59 -999 ? O2 EDO A 18 >GLN~A 185 62.52 0.30 45.28 61.09 1.86 44.92 61.81 1.08 45.10 2 0 -3.50 -999 ? O1 EDO A 18s >SER~A 186 63.86 -3.76 42.81 64.86 -4.10 40.59 64.36 -3.93 41.70 2 0 8.57 -999 ? O2 EDO A 18 >GLN~A 187 69.04 -4.80 42.14 70.99 -3.96 41.96 70.01 -4.38 42.05 2 0 12.44 -999 ? O2 EDO A 18 >GLU~A 188 67.75 -2.75 48.10 69.27 -4.03 48.94 68.51 -3.39 48.52 2 0 13.35 -999 ? O2 EDO A 18 >LEU~A 189 61.75 -5.51 46.31 60.32 -3.97 46.92 61.03 -4.74 46.61 3 0 9.65 -999 ? O2 EDO A 18 >LEU~A 190 64.87 -9.39 44.04 63.98 -9.39 42.06 64.43 -9.39 43.05 3 0 13.41 -999 ? O2 EDO A 18 >LYS~A 191 66.61 -9.88 48.18 71.55 -5.97 47.67 69.08 -7.92 47.93 2 0 15.39 -999 ? O2 EDO A 18 >ALA~A 192 63.72 -9.64 50.65 63.07 -8.31 50.99 63.39 -8.97 50.82 2 0 15.22 -999 ? O2 EDO A 18 >GLY.A 193 61.71 -12.17 48.58 61.51 -11.40 48.64 61.61 -11.78 48.61 1 0 17.17 -999 ? O2 EDO A 18 >LYS~A 194 59.09 -9.53 47.69 58.00 -4.80 51.24 58.54 -7.16 49.47 2 0 11.72 -999 ? ZN ZN B 502 >TYR~A 195 59.79 -13.00 44.33 61.83 -14.49 45.47 60.81 -13.75 44.90 3 0 16.76 -999 ? ZN ZN A 501 >TYR~A 196 52.87 -8.88 43.24 50.89 -7.46 41.81 51.88 -8.17 42.53 3 0 12.89 -999 ? C1 EDO C 20 >GLU~A 197 55.49 -5.85 47.05 55.46 -7.82 47.91 55.48 -6.83 47.48 2 0 11.89 -999 ? ZN ZN B 502 >ALA~A 198 59.70 -5.93 42.74 60.79 -7.04 42.88 60.25 -6.49 42.81 2 0 10.63 -999 ? O2 EDO A 18 >ASN~A 199 56.68 -7.84 39.44 54.75 -7.30 38.65 55.71 -7.57 39.05 2 0 12.85 -999 ? O2 EDO A 18 >LEU~A 200 54.46 -3.28 41.19 52.35 -3.88 40.92 53.40 -3.58 41.06 3 0 10.44 -999 ? O2 EDO A 18 >VAL~A 201 58.63 -1.32 40.73 59.95 -0.89 42.42 59.29 -1.11 41.57 3 0 4.93 -999 ? O2 EDO A 18 >LEU~A 202 60.46 -4.09 37.24 62.44 -4.86 37.82 61.45 -4.47 37.53 3 0 8.97 -999 ? O2 EDO A 18 >LYS~A 203 56.67 -2.05 35.81 51.32 -1.61 34.34 54.00 -1.83 35.08 2 0 9.64 -999 ? O1 EDO A 6 >GLY~A 204 56.84 1.56 37.00 57.39 1.09 36.57 57.11 1.32 36.79 1 0 6.53 -999 ? O2 EDO A 18 >ALA~A 205 60.35 1.80 35.51 61.55 0.95 35.82 60.95 1.38 35.66 2 0 6.35 -999 ? O2 EDO A 18 >GLU~A 206 59.28 -1.82 32.10 58.40 -3.70 31.72 58.84 -2.76 31.91 2 0 -6.88 -999 ? O1 EDO B 24s >GLU~A 207 54.11 1.84 33.41 52.80 1.55 35.07 53.46 1.69 34.24 2 0 8.15 -999 ? O1 EDO A 6 >GLY~A 208 58.67 5.91 33.04 58.59 5.45 32.38 58.63 5.68 32.71 1 0 5.82 -999 ? O1 EDO A 6 >ILE.A 209 60.14 4.20 28.66 61.52 4.23 28.58 60.83 4.22 28.62 3 0 -4.32 -999 ? O1 EDO A 6s >VAL^A 210 58.41 8.55 27.58 58.20 10.59 28.32 58.31 9.57 27.95 3 0 6.25 -999 ? O1 EDO A 6 >VAL^A 211 57.37 8.27 23.93 56.25 6.65 22.99 56.81 7.46 23.46 3 0 -4.86 -999 ? C2 EDO A 6s >ASP^A 212 59.28 12.06 22.21 58.83 14.13 22.33 59.05 13.10 22.27 2 0 -2.54 -999 ? ZN ZN A 503s >SER^A 213 58.40 11.92 17.95 56.42 10.68 17.24 57.41 11.30 17.60 2 0 6.65 -999 ? ZN ZN A 503 >GLU^A 214 63.06 15.23 16.55 64.34 15.64 18.15 63.70 15.44 17.35 2 0 7.36 -999 ? ZN ZN A 502 >MET?A 215 61.61 14.99 12.47 59.53 18.19 10.60 60.57 16.59 11.53 2 0 -3.58 -999 ? C2 EDO D 28s >LEU.A 216 64.49 12.12 9.85 64.09 10.02 9.94 64.29 11.07 9.89 3 0 5.89 -999 ? ZN ZN A 502 >VAL.A 217 66.64 16.03 10.23 65.71 16.98 8.53 66.18 16.50 9.38 3 0 8.17 -999 ? ZN ZN A 502 >ALA.B 38 81.51 -6.52 44.21 82.63 -6.10 43.23 82.07 -6.31 43.72 2 0 18.55 -999 ? O2 EDO A 12 >PRO.B 39 78.62 -3.67 42.58 78.96 -5.91 42.48 78.79 -4.79 42.53 3 0 16.60 -999 ? O2 EDO A 12 >ALA.B 40 77.85 -8.20 38.98 76.57 -8.97 38.62 77.21 -8.58 38.80 2 0 15.81 -999 ? OXT ACT B 3 >ALA.B 41 79.54 -6.55 35.96 81.00 -6.72 35.53 80.27 -6.63 35.74 2 0 13.33 -999 ? O2 EDO A 12 >ALA.B 42 77.48 -6.52 32.75 77.20 -5.34 31.86 77.34 -5.93 32.31 2 0 10.02 -999 ? O ACT B 3 >ALA~B 43 77.35 -9.74 30.69 77.78 -10.94 31.47 77.57 -10.34 31.08 2 0 9.71 -999 ? OXT ACT B 3 >THR~B 44 74.15 -8.86 28.94 73.32 -6.93 28.53 73.74 -7.89 28.74 2 0 5.74 -999 ? OXT ACT B 3 >THR~B 45 74.17 -11.27 26.03 75.05 -11.19 24.06 74.61 -11.23 25.04 2 0 -3.06 -999 ? OXT ACT B 3s >GLN~B 46 76.13 -15.77 29.92 77.98 -16.38 30.82 77.06 -16.08 30.37 2 0 -11.65 -999 ? OXT ACT B 3s >VAL~B 47 72.39 -13.20 31.01 72.50 -11.88 32.74 72.45 -12.54 31.88 3 0 9.32 -999 ? OXT ACT B 3 >GLN~B 48 69.45 -10.09 27.93 69.05 -8.61 26.45 69.25 -9.35 27.19 2 0 4.52 -999 ? CH3 ACT B 3 >LYS~B 49 70.34 -15.87 26.63 72.05 -20.42 24.34 71.19 -18.14 25.48 2 0 6.10 -999 ? O1 EDO B 15 >GLU~B 50 72.82 -18.42 30.23 74.35 -18.69 31.65 73.58 -18.56 30.94 2 0 -12.84 -999 ? OXT ACT B 3s >ALA~B 51 67.14 -16.41 31.05 66.98 -14.95 31.53 67.06 -15.68 31.29 2 0 11.60 -999 ? ZN ZN A 501 >ALA~B 52 65.37 -16.48 27.69 65.71 -15.66 26.46 65.54 -16.07 27.07 2 0 8.19 -999 ? O1 EDO B 15 >ASP~B 53 67.78 -20.71 27.23 68.98 -20.33 25.45 68.38 -20.52 26.34 2 0 5.91 -999 ? O1 EDO B 15 >VAL~B 54 64.65 -21.20 30.39 65.77 -20.63 32.20 65.21 -20.91 31.29 3 0 9.66 -999 ? ZN ZN A 501 >LEU~B 55 61.70 -17.44 29.58 61.55 -16.23 31.40 61.62 -16.83 30.49 3 0 5.83 -999 ? ZN ZN A 501 >GLN.B 56 60.12 -22.66 27.08 61.37 -24.18 26.31 60.75 -23.42 26.69 2 0 8.51 -999 ? ZN ZN A 501 >VAL.B 57 61.78 -17.18 24.35 60.97 -15.28 25.16 61.38 -16.23 24.76 3 0 7.41 -999 ? ZN ZN A 501 >ALA~B 58 64.15 -16.98 21.35 63.85 -17.60 19.95 64.00 -17.29 20.65 2 0 4.51 -999 ? C1 EDO B 15 >VAL~B 59 66.07 -13.76 22.19 67.64 -13.04 23.54 66.85 -13.40 22.86 3 0 6.96 -999 ? O1 EDO B 15 >GLN~B 60 69.28 -15.76 17.20 71.29 -16.41 17.24 70.29 -16.08 17.22 2 0 4.38 -999 ? C2 EDO B 15 >GLY~B 61 64.91 -13.55 17.15 65.28 -13.11 17.72 65.10 -13.33 17.43 1 0 6.72 -999 ? O2 EDO B 14 >ALA~B 62 64.30 -10.39 19.19 64.16 -10.32 20.74 64.23 -10.36 19.96 2 0 3.81 -999 ? O2 EDO B 14 >ASN~B 63 69.14 -10.17 18.79 69.52 -10.14 20.89 69.33 -10.15 19.84 2 0 -3.70 -999 ? CH3 ACT B 3s >ALA~B 64 67.37 -9.96 14.61 66.96 -11.31 13.94 67.16 -10.64 14.27 2 0 8.49 -999 ? O2 EDO B 14 >MET?B 65 64.24 -7.85 14.72 62.16 -9.79 13.05 63.20 -8.82 13.89 2 0 6.14 -999 ? C1 EDO B 14 >ARG~B 66 67.31 -3.57 19.91 65.93 -3.64 22.66 66.62 -3.60 21.28 2 0 4.71 -999 ? O2 EDO A 25 >ASP~B 67 69.49 -6.45 13.36 71.06 -7.22 14.55 70.28 -6.84 13.96 2 0 8.16 -999 ? CH3 ACT B 3 >ILE~B 68 64.80 -5.84 11.01 63.99 -6.74 10.31 64.40 -6.29 10.66 3 0 8.34 -999 ? C2 EDO B 27 >GLN~B 69 63.68 -0.70 15.33 63.82 -0.83 17.47 63.75 -0.77 16.40 2 0 3.76 -999 ? O1 EDO B 27 >PHE~B 70 68.89 -0.40 15.74 68.78 -0.13 18.51 68.83 -0.27 17.13 3 0 8.75 -999 ? O1 EDO B 27 >ALA~B 71 68.54 -0.86 9.72 68.44 -2.22 8.98 68.49 -1.54 9.35 2 0 10.72 -999 ? O ACT B 1 >ARG~B 72 62.03 -0.88 8.75 59.58 1.01 8.92 60.80 0.06 8.84 2 0 7.81 -999 ? O2 EDO B 27 >LEU~B 73 66.70 3.78 12.53 66.24 5.14 14.12 66.47 4.46 13.33 3 0 6.19 -999 ? ZN ZN A 502 >ALA~B 74 70.00 3.91 9.49 70.94 2.71 9.51 70.47 3.31 9.50 2 0 6.51 -999 ? O ACT B 1 >LEU~B 75 67.55 3.23 5.33 67.98 1.39 4.26 67.76 2.31 4.80 3 0 9.36 -999 ? OXT ACT B 1 >PHE~B 76 64.32 6.68 6.38 62.50 5.50 4.61 63.41 6.09 5.50 3 0 10.92 -999 ? ZN ZN A 502 >HIS.B 77 69.44 8.73 10.87 68.07 8.89 12.45 68.75 8.81 11.66 3 0 -3.33 -999 ? ZN ZN A 502s >GLY.B 78 71.72 8.44 5.05 71.82 8.04 5.78 71.77 8.24 5.42 1 0 -5.64 -999 ? C1 EDO A 19s >GLN~B 79 74.03 6.85 8.71 73.62 6.94 10.79 73.82 6.90 9.75 2 0 -5.59 -999 ? O ACT B 1s >PRO~B 80 74.34 4.30 2.42 73.55 3.39 4.31 73.94 3.85 3.37 3 0 3.37 -999 ? OXT ACT B 1s >ASP~B 81 78.13 1.70 5.26 78.92 2.43 3.45 78.52 2.06 4.36 2 0 3.45 -999 ? OXT ACT B 1s >SER~B 82 75.28 0.75 8.64 74.57 1.46 10.80 74.93 1.10 9.72 2 0 -5.16 -999 ? O ACT B 1s >ALA~B 83 71.98 -0.57 7.22 71.06 0.17 6.22 71.52 -0.20 6.72 2 0 7.06 -999 ? O ACT B 1 >LYS~B 84 73.98 -3.26 5.38 77.64 -6.51 2.98 75.81 -4.88 4.18 2 0 11.44 -999 ? OXT ACT B 1 >LYS~B 85 75.89 -4.31 8.54 80.79 -0.41 9.37 78.34 -2.36 8.95 2 0 6.57 -999 ? O ACT B 1 >LEU~B 86 71.76 -3.31 10.89 71.99 -1.82 12.49 71.88 -2.57 11.69 3 0 9.58 -999 ? O ACT B 1 >THR~B 87 70.72 -6.40 7.84 69.40 -5.68 6.27 70.06 -6.04 7.06 2 0 12.38 -999 ? O ACT B 1 >ASP~B 88 75.14 -8.40 7.03 75.39 -7.89 4.98 75.26 -8.15 6.01 2 0 12.38 -999 ? O ACT B 1 >ASP~B 89 73.92 -8.33 12.30 74.35 -9.26 14.14 74.14 -8.80 13.22 2 0 8.78 -999 ? O ACT B 3 >ALA~B 90 69.96 -10.19 11.11 68.84 -9.28 10.57 69.40 -9.74 10.84 2 0 11.76 -999 ? O2 EDO B 14 >ALA~B 91 70.62 -12.67 8.28 71.32 -12.27 6.96 70.97 -12.47 7.62 2 0 13.01 -999 ? C2 EDO B 15 >ALA~B 92 73.40 -14.29 10.32 74.72 -13.62 10.74 74.06 -13.95 10.53 2 0 10.91 -999 ? C2 EDO B 15 >LEU~B 93 70.57 -13.44 14.23 71.47 -12.22 15.75 71.02 -12.83 14.99 3 0 7.69 -999 ? C2 EDO B 15 >LEU~B 94 67.42 -15.27 10.43 65.85 -13.86 10.99 66.64 -14.57 10.71 3 0 8.49 -999 ? C2 EDO B 15 >ALA~B 95 70.63 -18.52 9.70 71.85 -18.13 8.90 71.24 -18.33 9.30 2 0 9.15 -999 ? O2 EDO B 15 >ALA.B 96 70.95 -20.49 12.98 70.58 -19.95 14.37 70.77 -20.22 13.67 2 0 -3.28 -999 ? O2 EDO B 15s >ASP~B 97 70.74 -25.34 12.32 71.07 -26.04 14.30 70.91 -25.69 13.31 2 0 -6.45 -999 ? O2 EDO B 15s >ASP~B 98 65.61 -25.94 11.17 65.15 -24.73 9.52 65.38 -25.34 10.34 2 0 9.77 -999 ? C2 EDO B 15 >ALA~B 99 66.94 -27.60 15.16 68.07 -28.63 15.19 67.51 -28.11 15.17 2 0 8.46 -999 ? O2 EDO B 15 >SER~B 100 68.11 -24.70 17.36 69.17 -22.84 16.16 68.64 -23.77 16.76 2 0 -2.60 -999 ? O2 EDO B 15s >TRP~B 101 66.33 -21.16 13.81 65.92 -17.62 15.48 66.13 -19.39 14.65 3 0 -3.46 -999 ? C2 EDO B 15s >ALA~B 102 62.66 -25.76 17.35 63.05 -27.23 17.04 62.86 -26.49 17.20 2 0 8.83 -999 ? C1 EDO B 15 >PHE~B 104 63.13 -20.86 21.26 65.40 -20.95 22.88 64.27 -20.91 22.07 3 0 4.92 -999 ? O1 EDO B 15 >VAL~B 105 58.41 -22.79 17.89 58.58 -23.70 15.88 58.50 -23.24 16.88 3 0 9.81 -999 ? C1 EDO B 15 >LYS.B 106 54.79 -22.23 18.93 51.56 -20.00 22.47 53.17 -21.12 20.70 2 0 7.50 -999 ? ZN ZN B 503 >THR.B 107 53.62 -25.50 17.46 54.56 -27.04 18.63 54.09 -26.27 18.04 2 0 14.01 -999 ? ZN ZN A 501 >ASP.B 108 49.31 -25.33 19.45 49.79 -24.20 21.16 49.55 -24.77 20.31 2 0 9.28 -999 ? ZN ZN B 503 >ALA.B 109 49.88 -21.15 16.97 51.00 -20.42 16.24 50.44 -20.79 16.60 2 0 8.72 -999 ? ZN ZN B 503 >ALA.B 111 46.69 -16.99 14.15 46.42 -15.75 15.01 46.55 -16.37 14.58 2 0 6.30 -999 ? ZN ZN B 503 >LYS.B 112 49.13 -17.43 11.27 52.03 -23.05 11.87 50.58 -20.24 11.57 2 0 13.45 -999 ? ZN ZN B 503 >MET?B 113 49.44 -15.00 8.34 50.88 -11.16 9.11 50.16 -13.08 8.73 2 0 7.65 -999 ? O1 EDO B 29 >ILE.B 114 52.47 -17.08 5.54 53.48 -16.17 5.35 52.97 -16.62 5.44 3 0 13.59 -999 ? O1 EDO B 29 >ALA.B 115 52.08 -21.33 6.60 51.80 -22.44 5.59 51.94 -21.88 6.10 2 0 18.07 -999 ? ZN ZN B 503 >ASP.B 116 55.75 -19.67 8.42 57.84 -19.39 8.09 56.79 -19.53 8.26 2 0 13.97 -999 ? C2 EDO B 15 >ARG.B 117 59.50 -24.93 11.45 62.23 -24.11 10.25 60.86 -24.52 10.85 2 0 10.31 -999 ? C2 EDO B 15 >TYR^B 118 54.23 -18.01 13.25 53.07 -16.63 11.13 53.65 -17.32 12.19 3 0 10.88 -999 ? O1 EDO B 29 >VAL^B 119 58.89 -18.76 16.78 61.07 -18.96 16.45 59.98 -18.86 16.62 3 0 7.82 -999 ? C1 EDO B 15 >ILE^B 120 57.75 -17.69 21.51 56.89 -18.01 22.55 57.32 -17.85 22.03 3 0 7.58 -999 ? ZN ZN A 501 >ILE^B 121 61.24 -13.77 18.49 61.02 -13.29 17.25 61.13 -13.53 17.87 3 0 5.27 -999 ? O2 EDO B 14 >ASN^B 122 59.90 -10.60 22.01 60.81 -9.11 23.24 60.35 -9.86 22.62 2 0 -3.90 -999 ? O2 EDO B 14s >ALA^B 123 57.31 -11.95 25.50 57.23 -13.38 26.08 57.27 -12.67 25.79 2 0 6.12 -999 ? ZN ZN A 501 >SER^B 124 56.25 -9.57 28.23 55.07 -7.93 26.96 55.66 -8.75 27.60 2 0 4.33 -999 ? O1 EDO B 24 >ILE^B 125 54.49 -9.38 32.72 54.03 -10.68 33.35 54.26 -10.03 33.03 3 0 9.21 -999 ? ZN ZN A 501 >ALA^B 126 50.45 -8.09 30.99 49.48 -8.55 29.90 49.97 -8.32 30.44 2 0 10.25 -999 ? O1 EDO B 24 >LEU^B 127 50.35 -7.01 35.42 50.51 -6.56 37.56 50.43 -6.78 36.49 3 0 12.05 -999 ? C1 EDO C 20 >SER^B 128 45.95 -5.79 35.88 43.63 -5.31 35.42 44.79 -5.55 35.65 2 0 6.87 -999 ? C2 EDO C 20 >GLU.B 129 47.09 -4.46 40.64 47.70 -4.37 42.64 47.39 -4.42 41.64 2 0 8.52 -999 ? C1 EDO C 20 >ASP.B 130 41.69 -2.26 41.82 41.77 -3.15 43.75 41.73 -2.70 42.78 2 0 -3.57 -999 ? O1 EDO C 20s >TYR.B 131 47.27 -0.24 41.03 48.37 -1.33 38.74 47.82 -0.78 39.89 3 0 9.37 -999 ? O2 EDO C 20 >VAL.B 132 43.92 -0.61 46.33 41.89 0.22 46.58 42.90 -0.19 46.45 3 0 7.35 -999 ? O1 EDO C 20 >ALA.B 133 45.54 -2.42 49.24 46.69 -1.88 50.10 46.11 -2.15 49.67 2 0 5.97 -999 ? ZN ZN B 502 >THR~B 134 43.42 -4.72 51.37 41.95 -5.42 49.91 42.69 -5.07 50.64 2 0 7.77 -999 ? ZN ZN B 502 >PRO~B 135 42.94 -6.12 55.59 43.97 -6.73 53.68 43.46 -6.43 54.63 3 0 4.40 -999 ? ZN ZN B 502 >GLU~B 136 40.58 -10.35 52.11 40.02 -8.57 53.25 40.30 -9.46 52.68 2 0 8.67 -999 ? ZN ZN B 502 >LYS~B 137 45.24 -8.82 48.74 45.34 -4.43 44.73 45.29 -6.62 46.73 2 0 6.82 -999 ? O1 EDO C 20 >GLU~B 138 48.29 -5.96 51.90 47.85 -4.66 53.52 48.07 -5.31 52.71 2 0 -2.23 -999 ? ZN ZN B 502s >SER~B 139 47.90 -11.88 52.28 47.04 -13.68 53.60 47.47 -12.78 52.94 2 0 9.68 -999 ? ZN ZN B 502 >ALA~B 140 47.52 -13.23 48.75 46.42 -12.89 47.78 46.97 -13.06 48.26 2 0 11.69 -999 ? ZN ZN B 502 >ILE~B 141 50.81 -9.79 47.55 51.00 -8.58 46.91 50.91 -9.18 47.23 3 0 10.43 -999 ? ZN ZN B 502 >GLN~B 142 53.28 -13.02 52.98 52.89 -12.33 55.02 53.09 -12.67 54.00 2 0 9.98 -999 ? ZN ZN B 502 >SER~B 143 51.41 -16.22 49.70 49.89 -18.03 49.43 50.65 -17.13 49.56 2 0 15.39 -999 ? ZN ZN B 502 >ALA~B 144 52.19 -15.79 45.99 51.56 -14.78 45.05 51.88 -15.28 45.52 2 0 14.73 -999 ? C2 EDO B 22 >ASN~B 145 56.06 -13.40 47.71 55.78 -11.50 46.78 55.92 -12.45 47.25 2 0 14.33 -999 ? ZN ZN B 502 >GLU~B 146 55.60 -17.06 51.38 54.13 -17.27 52.94 54.86 -17.17 52.16 2 0 15.06 -999 ? ZN ZN B 502 >LYS~B 147 55.09 -19.93 46.22 48.87 -20.93 46.59 51.98 -20.43 46.40 2 0 13.87 -999 ? C2 EDO B 22 >LEU~B 148 57.19 -16.75 43.14 55.86 -15.93 41.54 56.53 -16.34 42.34 3 0 13.01 -999 ? ZN ZN A 501 >ALA~B 149 60.29 -18.65 45.95 60.31 -18.33 47.40 60.30 -18.49 46.68 2 0 18.40 -999 ? ZN ZN A 501 >LYS~B 150 59.72 -22.38 45.51 56.19 -23.72 50.26 57.96 -23.05 47.89 2 0 21.46 -999 ? ZN ZN A 501 >GLY.B 151 59.21 -22.21 41.75 58.64 -22.26 42.27 58.93 -22.23 42.01 1 0 13.23 -999 ? ZN ZN A 501 >ASP~B 152 54.82 -23.19 43.52 52.75 -23.75 43.38 53.78 -23.47 43.45 2 0 14.60 -999 ? O2 EDO B 22 >GLN~B 153 54.08 -20.05 36.83 54.41 -20.49 34.78 54.25 -20.27 35.80 2 0 5.95 -999 ? ZN ZN A 501 >LYS~B 154 50.80 -22.33 39.13 46.05 -24.53 38.49 48.43 -23.43 38.81 2 0 7.41 -999 ? O2 EDO B 22 >GLY~B 155 50.00 -21.77 42.80 50.32 -21.24 42.25 50.16 -21.51 42.53 1 0 11.84 -999 ? O2 EDO B 22 >ALA~B 156 51.31 -18.22 42.66 52.70 -17.81 42.29 52.01 -18.01 42.47 2 0 13.24 -999 ? ZN ZN A 501 >ILE~B 157 49.56 -17.70 38.16 49.98 -16.53 37.51 49.77 -17.11 37.84 3 0 8.83 -999 ? C2 EDO B 22 >ASP~B 158 45.91 -20.30 41.29 45.89 -21.64 39.62 45.90 -20.97 40.45 2 0 6.81 -999 ? O2 EDO B 22 >THR~B 159 46.58 -17.14 44.29 47.71 -17.57 46.08 47.14 -17.35 45.18 2 0 12.73 -999 ? C2 EDO B 22 >LEU~B 160 48.13 -13.31 41.73 50.07 -12.61 42.43 49.10 -12.96 42.08 3 0 11.87 -999 ? C2 EDO B 22 >ARG~B 161 42.61 -16.35 37.35 41.29 -18.88 38.54 41.95 -17.62 37.94 2 0 -3.57 -999 ? C2 EDO B 22s >LEU~B 162 41.66 -16.51 43.72 40.86 -18.38 42.88 41.26 -17.45 43.30 3 0 8.43 -999 ? C2 EDO B 22 >ALA~B 163 42.63 -11.98 44.81 43.95 -11.80 45.57 43.29 -11.89 45.19 2 0 9.08 -999 ? C1 EDO C 20 >GLY.B 164 41.88 -9.91 41.70 42.62 -10.13 41.86 42.25 -10.02 41.78 1 0 5.23 -999 ? C1 EDO C 20 >ILE.B 165 46.62 -9.68 41.31 47.70 -9.14 42.12 47.16 -9.41 41.71 3 0 8.79 -999 ? C1 EDO C 20 >GLY^B 166 45.55 -10.70 36.72 46.17 -10.26 37.04 45.86 -10.48 36.88 1 0 8.76 -999 ? C1 EDO B 22 >VAL^B 167 48.82 -11.69 35.10 50.49 -11.50 36.46 49.66 -11.59 35.78 3 0 10.65 -999 ? C1 EDO B 22 >ILE^B 168 48.10 -13.27 30.69 46.71 -12.92 30.23 47.41 -13.10 30.46 3 0 8.53 -999 ? C1 EDO B 22 >GLU^B 169 54.16 -14.39 28.50 54.90 -16.33 28.34 54.53 -15.36 28.42 2 0 -2.59 -999 ? ZN ZN A 501s >ASN^B 170 52.05 -9.70 25.48 50.31 -8.70 26.22 51.18 -9.20 25.85 2 0 8.36 -999 ? C1 EDO B 24 >GLN^B 171 53.60 -15.45 24.25 53.33 -17.56 24.13 53.47 -16.50 24.19 2 0 6.08 -999 ? ZN ZN A 501 >TYR^B 172 56.05 -9.73 20.71 54.86 -7.64 22.08 55.45 -8.68 21.40 3 0 -3.73 -999 ? C2 EDO B 24s >LEU^B 173 54.29 -15.44 16.94 53.21 -16.46 18.58 53.75 -15.95 17.76 3 0 9.13 -999 ? ZN ZN B 503 >MET?B 174 58.00 -14.52 14.11 62.20 -13.74 13.61 60.10 -14.13 13.86 2 0 7.86 -999 ? C2 EDO B 14 >PRO^B 175 56.76 -14.64 9.92 57.52 -16.09 11.45 57.14 -15.36 10.68 3 0 10.19 -999 ? O1 EDO B 29 >LEU~B 176 61.36 -19.50 11.17 63.44 -19.95 11.73 62.40 -19.73 11.45 3 0 8.34 -999 ? C2 EDO B 15 >ASN~B 177 60.37 -20.04 6.06 60.73 -20.14 3.93 60.55 -20.09 5.00 2 0 15.36 -999 ? C2 EDO B 15 >GLN~B 178 57.30 -14.43 5.02 56.74 -15.28 3.10 57.02 -14.86 4.06 2 0 14.81 -999 ? O1 EDO B 29 >THR~B 179 61.54 -13.55 7.89 61.33 -12.75 9.85 61.44 -13.15 8.87 2 0 9.89 -999 ? C1 EDO B 14 >ARG~B 180 65.46 -18.77 7.67 66.01 -21.28 9.35 65.73 -20.03 8.51 2 0 8.39 -999 ? C2 EDO B 15 >LYS~B 181 63.25 -14.52 3.00 59.70 -16.57 -1.16 61.47 -15.55 0.92 2 0 19.71 -999 ? O1 EDO B 29 >ALA~B 182 62.42 -10.88 3.68 61.41 -10.37 4.68 61.91 -10.62 4.18 2 0 13.31 -999 ? O1 EDO B 29 >VAL~B 183 65.91 -10.21 5.05 66.91 -10.37 7.00 66.41 -10.29 6.03 3 0 14.18 -999 ? C1 EDO B 14 >ALA~B 184 67.62 -11.81 1.99 67.51 -13.27 1.53 67.56 -12.54 1.76 2 0 17.00 -999 ? C2 EDO B 15 >GLN~B 185 63.03 -9.02 -1.16 60.94 -9.22 -1.07 61.99 -9.12 -1.12 2 0 17.67 -999 ? O1 EDO B 29 >SER~B 186 66.18 -6.60 1.56 66.71 -7.01 3.90 66.44 -6.80 2.73 2 0 14.96 -999 ? C2 EDO B 27 >GLN~B 187 70.77 -8.94 3.20 71.63 -10.82 3.71 71.20 -9.88 3.45 2 0 16.26 -999 ? O ACT B 1 >GLU~B 188 69.35 -10.05 -3.06 71.42 -10.20 -3.53 70.39 -10.13 -3.29 2 0 17.98 -999 ? OXT ACT B 1 >LEU~B 189 66.30 -4.05 -2.05 64.33 -4.49 -2.95 65.32 -4.27 -2.50 3 0 16.37 -999 ? OXT ACT B 1 >LEU~B 190 70.75 -2.97 0.82 69.81 -2.37 2.66 70.28 -2.67 1.74 3 0 10.37 -999 ? OXT ACT B 1 >LYS~B 191 73.04 -3.98 -2.96 75.51 -9.25 -4.18 74.27 -6.62 -3.57 2 0 16.74 -999 ? OXT ACT B 1 >ALA~B 192 71.01 -2.40 -5.79 69.70 -3.07 -6.28 70.36 -2.74 -6.03 2 0 14.83 -999 ? C2 EDO A 19 >GLY.B 193 70.79 0.96 -3.97 70.20 0.47 -4.09 70.50 0.71 -4.03 1 0 10.48 -999 ? C2 EDO A 19 >LYS~B 194 67.00 0.57 -3.64 64.70 -2.24 -8.71 65.85 -0.83 -6.18 2 0 18.76 -999 ? C2 EDO A 19 >TYR~B 195 69.28 2.98 -0.05 71.95 2.77 -0.81 70.62 2.87 -0.43 3 0 7.95 -999 ? C2 EDO A 19 >TYR~B 196 61.20 4.32 -0.16 58.64 4.65 0.88 59.92 4.49 0.36 3 0 12.89 -999 ? C2 EDO D 17 >GLU~B 197 61.98 0.06 -3.74 63.28 1.58 -4.41 62.63 0.82 -4.08 2 0 16.17 -999 ? C2 EDO A 19 >ALA~B 198 64.48 -2.26 1.19 66.02 -2.11 1.29 65.25 -2.18 1.24 2 0 13.28 -999 ? OXT ACT B 1 >ASN~B 199 62.92 1.34 4.06 61.06 2.15 4.60 61.99 1.74 4.33 2 0 12.42 -999 ? O2 EDO B 27 >LEU~B 200 58.64 -0.86 1.81 57.42 1.00 1.82 58.03 0.07 1.81 3 0 14.23 -999 ? C2 EDO D 17 >VAL~B 201 60.42 -5.01 2.72 61.46 -6.29 1.27 60.94 -5.65 1.99 3 0 14.51 -999 ? O2 EDO B 27 >LEU~B 202 63.10 -3.96 6.66 65.13 -4.63 6.45 64.12 -4.29 6.56 3 0 10.82 -999 ? C2 EDO B 27 >LYS~B 203 58.69 -2.94 7.43 54.26 0.25 8.18 56.47 -1.35 7.81 2 0 8.87 -999 ? O1 EDO D 8 >GLY~B 204 56.71 -5.88 6.03 57.36 -5.86 6.57 57.04 -5.87 6.30 1 0 9.34 -999 ? O1 EDO B 29 >ALA~B 205 59.00 -8.23 8.01 60.53 -8.26 7.97 59.76 -8.24 7.99 2 0 9.88 -999 ? O1 EDO B 29 >GLU~B 206 60.01 -4.53 11.40 60.47 -2.51 11.72 60.24 -3.52 11.56 2 0 -4.62 -999 ? C2 EDO B 27s >GLU~B 207 53.90 -4.14 9.19 53.43 -3.14 7.39 53.66 -3.64 8.29 2 0 8.22 -999 ? O1 EDO B 29 >GLY~B 208 54.68 -10.16 10.03 54.85 -9.75 10.69 54.76 -9.96 10.36 1 0 5.95 -999 ? O1 EDO B 29 >ILE.B 209 56.21 -9.56 14.65 57.31 -10.45 14.98 56.76 -10.00 14.82 3 0 -4.37 -999 ? O2 EDO B 29s >VAL^B 210 52.05 -11.73 15.30 50.67 -13.19 14.40 51.36 -12.46 14.85 3 0 6.10 -999 ? O1 EDO B 29 >VAL^B 211 51.05 -10.69 18.80 51.35 -8.73 19.71 51.20 -9.71 19.26 3 0 -4.79 -999 ? C1 EDO B 29s >ASP^B 212 49.37 -14.61 20.31 47.48 -15.60 20.08 48.42 -15.11 20.20 2 0 -2.51 -999 ? ZN ZN B 503s >SER^B 213 48.47 -13.70 24.58 47.47 -11.55 25.12 47.97 -12.63 24.85 2 0 6.38 -999 ? ZN ZN B 503 >GLU^B 214 50.36 -19.04 26.42 48.79 -20.01 25.44 49.58 -19.52 25.93 2 0 6.75 -999 ? ZN ZN B 503 >MET?B 215 48.42 -18.16 30.13 45.42 -17.98 30.93 46.92 -18.07 30.53 2 0 -5.14 -999 ? C2 EDO B 21s >LEU.B 216 51.83 -17.33 33.49 52.77 -15.38 33.49 52.30 -16.35 33.49 3 0 5.84 -999 ? ZN ZN A 501 >VAL.B 217 51.37 -21.78 33.15 49.64 -21.87 34.46 50.50 -21.83 33.80 3 0 7.87 -999 ? ZN ZN A 501 >ALA~C 43 25.21 9.70 11.57 24.37 9.05 10.50 24.79 9.38 11.03 2 0 9.81 -999 ? O ACT D 2 >THR~C 44 28.36 8.23 13.20 30.30 9.05 13.65 29.33 8.64 13.42 2 0 5.67 -999 ? C ACT D 2 >THR~C 45 26.75 6.39 16.11 26.09 7.01 18.03 26.42 6.70 17.07 2 0 -3.06 -999 ? O ACT D 2s >GLN~C 46 22.39 4.25 12.15 20.65 5.03 11.19 21.52 4.64 11.67 2 0 11.53 -999 ? O ACT D 2 >VAL~C 47 26.94 3.86 11.12 27.86 5.01 9.47 27.40 4.43 10.29 3 0 9.10 -999 ? O ACT D 2 >GLN~C 48 31.20 4.17 14.16 32.48 5.02 15.62 31.84 4.60 14.89 2 0 4.37 -999 ? CH3 ACT D 2 >LYS~C 49 26.82 0.31 15.45 24.36 -2.80 18.85 25.59 -1.24 17.15 2 0 -4.06 -999 ? O2 EDO C 11s >GLU~C 50 24.28 -1.44 9.95 23.58 -0.46 8.19 23.93 -0.95 9.07 2 0 8.01 -999 ? OXT ACT D 5 >ALA~C 51 28.99 -1.93 10.96 30.02 -0.89 10.55 29.50 -1.41 10.76 2 0 8.23 -999 ? OXT ACT D 5 >ALA~C 52 30.30 -3.28 14.28 30.55 -2.46 15.56 30.42 -2.87 14.92 2 0 8.14 -999 ? O2 EDO C 11 >ASP~C 53 25.75 -5.10 14.65 25.01 -4.04 16.32 25.38 -4.57 15.49 2 0 6.10 -999 ? O2 EDO C 11 >VAL~C 54 27.94 -7.37 11.51 27.14 -6.24 9.80 27.54 -6.80 10.66 3 0 7.47 -999 ? OXT ACT D 5 >LEU~C 55 32.58 -6.31 12.40 33.50 -5.38 10.65 33.04 -5.85 11.52 3 0 -4.47 -999 ? O1 EDO C 13s >GLN.C 56 30.20 -11.34 14.81 28.16 -10.92 15.22 29.18 -11.13 15.02 2 0 7.47 -999 ? C2 EDO C 13 >VAL.C 57 32.64 -6.15 17.59 34.35 -5.10 16.80 33.49 -5.63 17.19 3 0 -4.84 -999 ? C1 EDO C 13s >ALA~C 58 30.93 -4.58 20.61 30.81 -5.26 21.95 30.87 -4.92 21.28 2 0 4.75 -999 ? C2 EDO C 11 >VAL~C 59 31.51 -0.89 19.85 30.65 0.68 18.54 31.08 -0.10 19.19 3 0 6.88 -999 ? O2 EDO C 11 >GLN~C 60 27.68 -0.51 24.84 25.59 -0.16 24.97 26.64 -0.34 24.90 2 0 -4.04 -999 ? O1 EDO C 11s >GLY~C 61 32.44 -1.75 24.84 32.45 -1.15 24.28 32.44 -1.45 24.56 1 0 6.81 -999 ? O1 EDO C 7 >ALA~C 62 34.95 0.37 22.91 35.07 0.44 21.41 35.01 0.40 22.16 2 0 3.87 -999 ? O1 EDO C 7 >ASN~C 63 31.44 3.76 23.47 31.24 4.18 21.37 31.34 3.97 22.42 2 0 -3.79 -999 ? CH3 ACT D 2s >ALA~C 64 32.82 2.44 27.61 32.26 1.11 28.21 32.54 1.78 27.91 2 0 8.65 -999 ? O1 EDO C 7 >MET?C 65 36.61 2.06 27.44 36.99 -0.76 29.04 36.80 0.65 28.24 2 0 6.08 -999 ? C1 EDO C 7 >ARG~C 66 36.26 7.84 22.93 35.78 7.45 19.95 36.02 7.64 21.44 2 0 4.44 -999 ? CH3 ACT D 2 >ASP~C 67 33.38 6.39 29.04 31.72 6.81 27.85 32.55 6.60 28.45 2 0 8.66 -999 ? CH3 ACT D 2 >ILE~C 68 37.48 3.92 31.20 37.49 2.68 31.92 37.49 3.30 31.56 3 0 9.00 -999 ? O2 EDO C 7 >GLN~C 69 41.44 7.29 26.93 41.26 7.29 24.83 41.35 7.29 25.88 2 0 -3.74 -999 ? C2 EDO D 23s >PHE~C 70 37.60 10.77 26.71 37.85 11.07 23.90 37.73 10.92 25.31 3 0 8.43 -999 ? C2 EDO D 23 >ALA~C 71 37.77 10.10 32.71 36.94 8.97 33.43 37.35 9.53 33.07 2 0 10.56 -999 ? OXT ACT C 4 >ARG~C 72 42.78 5.93 33.41 45.86 5.74 33.33 44.32 5.84 33.37 2 0 9.76 -999 ? O2 EDO D 23 >LEU~C 73 42.02 12.76 29.99 43.33 12.69 28.34 42.68 12.73 29.17 3 0 5.29 -999 ? O1 EDO D 16 >ALA~C 74 39.57 14.68 33.00 38.12 14.28 33.01 38.85 14.48 33.00 2 0 6.42 -999 ? OXT ACT C 4 >LEU~C 75 40.98 12.54 37.17 39.46 11.36 38.19 40.22 11.95 37.68 3 0 9.38 -999 ? O ACT C 4 >PHE~C 76 45.75 13.15 36.14 46.49 11.02 37.78 46.12 12.08 36.96 3 0 10.83 -999 ? ZN ZN C 501 >HIS~C 77 43.16 18.02 31.72 44.42 17.29 30.20 43.79 17.66 30.96 3 0 3.34 -999 ? ZN ZN C 501s >GLY.C 78 41.08 19.14 37.43 40.77 18.90 36.72 40.93 19.02 37.08 1 0 6.33 -999 ? O ACT C 4 >GLN~C 79 38.40 19.38 33.71 38.79 19.17 31.61 38.59 19.28 32.66 2 0 -5.62 -999 ? OXT ACT C 4s >PRO~C 80 36.34 17.78 39.98 36.47 16.48 38.17 36.40 17.13 39.07 3 0 -3.40 -999 ? O ACT C 4s >ASP~C 81 31.79 18.03 37.21 31.70 19.22 38.97 31.74 18.63 38.09 2 0 -3.47 -999 ? O ACT C 4s >SER~C 82 33.50 15.57 33.85 34.59 15.64 31.69 34.04 15.60 32.77 2 0 -4.96 -999 ? OXT ACT C 4s >ALA~C 83 35.22 12.43 35.24 36.30 12.37 36.29 35.76 12.40 35.76 2 0 7.03 -999 ? OXT ACT C 4 >LYS~C 84 31.93 11.65 37.02 27.04 11.32 39.25 29.48 11.49 38.14 2 0 11.46 -999 ? O ACT C 4 >LYS~C 85 29.83 12.10 33.87 27.84 18.02 32.66 28.84 15.06 33.26 2 0 -7.23 -999 ? OXT ACT C 4s >LEU~C 86 33.63 10.25 31.62 34.42 11.47 30.01 34.03 10.86 30.81 3 0 9.36 -999 ? OXT ACT C 4 >THR~C 87 32.43 7.11 34.49 33.87 6.79 36.10 33.15 6.95 35.29 2 0 11.82 -999 ? O2 EDO C 20 >ASP~C 88 27.75 8.39 35.32 27.86 8.94 37.37 27.81 8.66 36.35 2 0 12.32 -999 ? OXT ACT C 4 >ASP~C 89 28.76 7.75 30.09 27.89 7.31 28.19 28.33 7.53 29.14 2 0 9.12 -999 ? OXT ACT D 2 >ALA~C 90 30.73 3.80 31.21 32.18 3.83 31.76 31.46 3.82 31.48 2 0 11.98 -999 ? O1 EDO C 7 >ALA~C 91 28.58 2.24 34.00 28.36 2.86 35.38 28.47 2.55 34.69 2 0 12.92 -999 ? O2 EDO C 20 >ALA~C 92 25.38 2.76 31.96 24.84 4.11 31.50 25.11 3.44 31.73 2 0 10.66 -999 ? O1 EDO C 11 >LEU~C 93 28.10 1.69 28.04 28.16 3.17 26.44 28.13 2.43 27.24 3 0 7.49 -999 ? C1 EDO C 11 >LEU~C 94 29.41 -1.70 31.74 31.54 -1.65 31.19 30.48 -1.68 31.46 3 0 8.62 -999 ? C1 EDO C 11 >ALA~C 95 24.86 -2.33 32.51 24.17 -1.26 33.35 24.52 -1.79 32.93 2 0 9.19 -999 ? O1 EDO C 11 >ALA.C 96 23.35 -3.46 29.16 24.02 -3.26 27.77 23.69 -3.36 28.47 2 0 -3.29 -999 ? O1 EDO C 11s >ASP~C 97 20.58 -7.45 29.69 19.73 -7.56 27.77 20.15 -7.51 28.73 2 0 6.66 -999 ? O1 EDO C 11 >ASP~C 98 24.04 -11.19 30.58 25.06 -10.54 32.35 24.55 -10.87 31.47 2 0 9.93 -999 ? C1 EDO C 11 >ALA~C 99 21.94 -11.28 26.45 20.43 -11.34 26.41 21.18 -11.31 26.43 2 0 8.54 -999 ? O1 EDO C 11 >SER~C 100 22.98 -8.19 24.47 23.27 -6.24 25.90 23.13 -7.22 25.19 2 0 -2.83 -999 ? O1 EDO C 11s >TRP~C 101 26.59 -6.59 28.25 29.18 -4.19 26.50 27.89 -5.39 27.38 3 0 -3.61 -999 ? C1 EDO C 11s >ALA~C 102 26.51 -12.36 24.50 25.33 -13.32 24.85 25.92 -12.84 24.68 2 0 8.73 -999 ? C2 EDO C 11 >LYS~C 103 26.55 -11.73 20.73 25.85 -9.82 15.60 26.20 -10.77 18.17 2 0 8.99 -999 ? O2 EDO C 11 >PHE.C 104 29.14 -8.09 20.54 27.38 -6.69 18.98 28.26 -7.39 19.76 3 0 4.82 -999 ? O2 EDO C 11 >VAL.C 105 31.55 -12.76 23.73 30.92 -13.47 25.72 31.24 -13.11 24.72 3 0 9.78 -999 ? C2 EDO C 11 >LYS.C 106 34.60 -14.66 22.54 39.32 -15.02 19.48 36.96 -14.84 21.01 2 0 4.05 -999 ? ZN ZN C 503 >THR.C 107 34.24 -18.43 23.07 32.55 -18.87 21.79 33.40 -18.65 22.43 2 0 6.87 -999 ? ZN ZN C 503 >ASP.C 108 37.89 -19.82 20.51 37.85 -18.17 19.14 37.87 -18.99 19.83 2 0 -2.44 -999 ? ZN ZN C 503s >ALA.C 109 39.95 -17.10 24.10 39.44 -16.06 25.08 39.69 -16.58 24.59 2 0 -5.13 -999 ? O2 EDO B 21s >ALA.C 111 44.21 -16.46 27.56 45.43 -15.67 27.18 44.82 -16.07 27.37 2 0 6.00 -999 ? ZN ZN B 503 >LYS.C 112 42.19 -14.85 30.30 36.26 -16.97 29.32 39.23 -15.91 29.81 2 0 4.88 -999 ? O2 EDO B 21 >MET?C 113 43.38 -12.95 33.40 44.79 -9.04 32.65 44.08 -11.00 33.02 2 0 9.53 -999 ? C1 EDO B 22 >ILE.C 114 39.69 -12.52 36.13 39.51 -11.19 36.33 39.60 -11.86 36.23 3 0 6.54 -999 ? C1 EDO B 22 >ALA.C 115 37.36 -16.15 35.22 36.99 -17.22 36.28 37.17 -16.69 35.75 2 0 4.80 -999 ? O1 EDO B 22 >ASP.C 116 35.55 -12.56 33.40 34.14 -10.98 33.69 34.85 -11.77 33.55 2 0 9.69 -999 ? O1 EDO B 22 >ARG.C 117 29.38 -13.85 30.26 27.69 -11.88 31.88 28.54 -12.86 31.07 2 0 10.67 -999 ? C1 EDO C 11 >TYR^C 118 37.83 -12.12 28.46 39.56 -11.78 30.66 38.69 -11.95 29.56 3 0 7.53 -999 ? O1 EDO B 22 >VAL^C 119 33.84 -9.51 24.99 32.04 -8.28 25.42 32.94 -8.90 25.20 3 0 8.01 -999 ? C2 EDO C 11 >ILE^C 120 35.40 -9.28 20.34 36.04 -10.06 19.27 35.72 -9.67 19.80 3 0 4.58 -999 ? C2 EDO C 13 >ILE^C 121 35.29 -4.13 23.52 35.80 -3.95 24.75 35.54 -4.04 24.13 3 0 -4.94 -999 ? C1 EDO C 7s >ASN^C 122 38.40 -2.71 19.99 38.56 -0.90 18.82 38.48 -1.80 19.41 2 0 -3.81 -999 ? O1 EDO C 7s >ALA^C 123 39.44 -5.26 16.48 38.58 -6.36 15.88 39.01 -5.81 16.18 2 0 4.06 -999 ? C1 EDO C 13 >SER^C 124 41.75 -4.16 13.70 43.73 -3.72 14.99 42.74 -3.94 14.34 2 0 5.31 -999 ? O2 EDO D 8 >ILE^C 125 43.20 -5.04 9.19 42.78 -6.27 8.52 42.99 -5.66 8.86 3 0 9.21 -999 ? C2 EDO D 8 >ALA^C 126 47.08 -6.78 10.93 47.54 -7.77 11.97 47.31 -7.27 11.45 2 0 6.68 -999 ? O1 EDO B 29 >LEU^C 127 47.91 -5.79 6.57 48.07 -5.32 4.42 47.99 -5.56 5.49 3 0 10.87 -999 ? O1 EDO B 29 >SER^C 128 52.06 -7.83 6.09 54.20 -8.88 6.57 53.13 -8.35 6.33 2 0 8.51 -999 ? O1 EDO B 29 >GLU.C 129 52.06 -5.97 1.34 51.72 -5.38 -0.65 51.89 -5.68 0.35 2 0 15.55 -999 ? O1 EDO D 17 >ASP.C 130 57.69 -7.68 0.19 57.14 -8.20 -1.80 57.41 -7.94 -0.81 2 0 17.03 -999 ? O1 EDO B 29 >TYR.C 131 54.73 -2.55 1.17 53.15 -2.72 3.49 53.94 -2.63 2.34 3 0 13.11 -999 ? O1 EDO B 29 >VAL.C 132 57.06 -4.74 -4.24 59.07 -5.45 -4.52 58.06 -5.10 -4.38 3 0 18.69 -999 ? O2 EDO D 17 >ALA.C 133 54.59 -4.93 -7.13 54.07 -3.74 -7.94 54.33 -4.34 -7.54 2 0 16.65 -999 ? O2 EDO D 17 >THR~C 134 54.62 -8.01 -9.36 55.37 -9.51 -7.96 55.00 -8.76 -8.66 2 0 17.12 -999 ? ZN ZN C 504 >PRO~C 135 53.92 -9.18 -13.52 52.78 -9.07 -11.62 53.35 -9.13 -12.57 3 0 14.61 -999 ? ZN ZN C 504 >GLU~C 136 53.30 -14.13 -10.47 54.95 -13.02 -11.38 54.13 -13.58 -10.93 2 0 15.96 -999 ? ZN ZN C 504 >LYS~C 137 50.64 -10.23 -6.76 53.92 -7.59 -2.55 52.28 -8.91 -4.65 2 0 17.34 -999 ? O1 EDO B 29 >GLU~C 138 50.04 -5.88 -9.58 51.08 -4.97 -11.12 50.56 -5.43 -10.35 2 0 -14.05 -999 ? ZN ZN C 504s >SER~C 139 46.52 -10.70 -10.27 47.30 -11.40 -12.43 46.91 -11.05 -11.35 2 0 8.28 -999 ? ZN ZN C 504 >ALA~C 140 46.04 -12.13 -6.77 47.14 -12.57 -5.84 46.59 -12.35 -6.31 2 0 10.44 -999 ? ZN ZN C 504 >ILE~C 141 45.70 -7.43 -5.59 46.38 -6.33 -4.98 46.04 -6.88 -5.28 3 0 11.29 -999 ? ZN ZN C 504 >GLN~C 142 43.57 -7.31 -10.55 43.88 -7.26 -12.67 43.72 -7.28 -11.61 2 0 6.86 -999 ? ZN ZN C 504 >SER~C 143 41.09 -11.89 -7.74 41.08 -14.31 -7.52 41.08 -13.10 -7.63 2 0 5.74 -999 ? ZN ZN C 504 >ALA~C 144 40.78 -11.13 -4.01 41.98 -10.74 -3.06 41.38 -10.93 -3.54 2 0 9.91 -999 ? ZN ZN C 504 >ASN~C 145 39.40 -6.76 -5.69 40.89 -5.50 -4.80 40.15 -6.13 -5.24 2 0 10.27 -999 ? ZN ZN C 504 >GLU~C 146 37.35 -9.84 -9.40 38.34 -10.97 -10.94 37.84 -10.40 -10.17 2 0 -2.02 -999 ? ZN ZN C 504s >LYS~C 147 35.93 -12.34 -4.19 40.03 -16.93 -5.36 37.98 -14.64 -4.78 2 0 8.60 -999 ? ZN ZN C 504 >LEU~C 148 36.35 -8.58 -1.01 37.98 -8.96 0.46 37.16 -8.77 -0.28 3 0 9.35 -999 ? O ACT D 5 >ALA~C 149 32.79 -7.94 -3.79 32.98 -7.54 -5.26 32.88 -7.74 -4.52 2 0 8.28 -999 ? O ACT D 5 >LYS~C 150 30.69 -11.14 -3.60 33.67 -15.68 -7.24 32.18 -13.41 -5.42 2 0 8.27 -999 ? ZN ZN C 504 >GLY.C 151 31.26 -11.64 0.16 31.69 -12.03 -0.38 31.48 -11.83 -0.11 1 0 6.91 -999 ? O ACT D 5 >ASP~C 152 33.98 -15.21 -1.68 35.27 -16.89 -1.55 34.62 -16.05 -1.62 2 0 12.46 -999 ? ZN ZN C 504 >GLN~C 153 36.65 -13.36 5.00 36.07 -13.39 7.04 36.36 -13.38 6.02 2 0 5.88 -999 ? ZN ZN C 505 >LYS~C 154 37.72 -17.16 2.70 39.65 -21.92 2.94 38.68 -19.54 2.82 2 0 14.94 -999 ? ZN ZN C 503 >GLY~C 155 38.54 -17.24 -0.97 38.68 -16.62 -0.43 38.61 -16.93 -0.70 1 0 12.55 -999 ? ZN ZN C 504 >ALA~C 156 39.87 -13.67 -0.85 39.02 -12.48 -0.43 39.45 -13.07 -0.64 2 0 12.00 -999 ? ZN ZN C 504 >ILE~C 157 41.66 -14.49 3.63 42.08 -13.25 4.19 41.87 -13.87 3.91 3 0 10.65 -999 ? ZN ZN C 505 >ASP~C 158 42.66 -18.80 0.38 41.77 -19.85 2.04 42.21 -19.33 1.21 2 0 14.82 -999 ? ZN ZN C 505 >THR~C 159 44.25 -15.91 -2.58 43.09 -15.44 -4.31 43.67 -15.67 -3.44 2 0 9.65 -999 ? ZN ZN C 504 >LEU~C 160 45.59 -12.05 0.00 44.60 -10.18 -0.59 45.10 -11.11 -0.29 3 0 13.59 -999 ? ZN ZN C 504 >ARG~C 161 47.19 -18.13 4.35 44.22 -18.00 5.23 45.70 -18.06 4.79 2 0 12.96 -999 ? ZN ZN C 505 >LEU~C 162 48.33 -18.49 -2.39 47.53 -20.43 -1.87 47.93 -19.46 -2.13 3 0 15.45 -999 ? ZN ZN C 504 >ALA~C 163 50.63 -14.43 -3.14 49.72 -13.43 -3.86 50.18 -13.93 -3.50 2 0 13.74 -999 ? ZN ZN C 504 >GLY.C 164 52.59 -13.45 0.01 51.86 -13.14 -0.11 52.22 -13.30 -0.05 1 0 16.24 -999 ? O1 EDO B 29 >ILE.C 165 49.09 -10.24 0.54 48.65 -9.10 -0.21 48.87 -9.67 0.17 3 0 15.61 -999 ? O1 EDO B 29 >GLY^C 166 49.17 -11.79 5.08 48.98 -11.05 4.78 49.08 -11.42 4.93 1 0 11.76 -999 ? O1 EDO B 29 >VAL^C 167 46.03 -10.46 6.75 44.82 -9.24 5.35 45.42 -9.85 6.05 3 0 11.29 -999 ? ZN ZN C 505 >ILE^C 168 45.59 -12.27 11.08 46.87 -12.83 11.49 46.23 -12.55 11.28 3 0 9.95 -999 ? O1 EDO B 29 >GLU^C 169 40.20 -9.45 13.10 38.41 -10.46 13.36 39.30 -9.95 13.23 2 0 2.57 -999 ? ZN ZN C 505s >ASN^C 170 44.83 -6.91 16.37 46.65 -6.95 15.30 45.74 -6.93 15.83 2 0 6.89 -999 ? O1 EDO B 29 >GLN^C 171 40.20 -10.40 17.65 39.29 -12.32 17.81 39.74 -11.36 17.73 2 0 -4.56 -999 ? O2 EDO C 13s >TYR^C 172 42.04 -4.62 21.20 44.29 -4.14 19.55 43.17 -4.38 20.37 3 0 5.22 -999 ? C2 EDO C 7 >LEU^C 173 39.51 -9.96 24.98 39.62 -11.35 23.32 39.56 -10.65 24.15 3 0 8.43 -999 ? ZN ZN B 503 >MET?C 174 37.13 -6.96 27.80 34.42 -3.72 28.39 35.77 -5.34 28.10 2 0 7.50 -999 ? C1 EDO C 7 >PRO^C 175 38.12 -7.95 31.97 36.57 -8.54 30.47 37.35 -8.25 31.22 3 0 9.56 -999 ? C2 EDO C 20 >LEU~C 176 31.37 -8.80 30.81 29.51 -7.77 30.28 30.44 -8.28 30.55 3 0 8.52 -999 ? C1 EDO C 11 >ASN~C 177 31.76 -9.88 35.85 31.16 -9.69 37.91 31.46 -9.79 36.88 2 0 9.19 -999 ? C2 EDO C 20 >GLN~C 178 37.83 -7.69 36.84 37.73 -8.77 38.71 37.78 -8.23 37.78 2 0 4.40 -999 ? C2 EDO C 20 >THR~C 179 35.08 -4.10 34.11 35.75 -3.60 32.18 35.42 -3.85 33.14 2 0 8.37 -999 ? C2 EDO C 20 >ARG~C 180 28.73 -5.84 34.40 26.68 -7.36 32.72 27.70 -6.60 33.56 2 0 8.65 -999 ? C1 EDO C 11 >LYS~C 181 33.12 -3.94 39.09 34.97 -9.27 40.94 34.04 -6.61 40.02 2 0 -5.90 -999 ? C1 EDO C 20s >ALA~C 182 36.09 -1.66 38.34 37.24 -1.86 37.33 36.66 -1.76 37.84 2 0 -3.36 -999 ? O2 EDO C 20s >VAL~C 183 33.82 1.10 37.06 32.97 1.65 35.12 33.39 1.37 36.09 3 0 8.09 -999 ? O2 EDO C 20 >ALA~C 184 31.52 0.87 40.13 30.70 -0.35 40.61 31.11 0.26 40.37 2 0 8.60 -999 ? O2 EDO C 20 >GLN~C 185 36.76 0.06 43.33 38.22 -1.45 43.18 37.49 -0.70 43.25 2 0 -3.58 -999 ? O1 EDO C 20s >SER~C 186 35.83 4.04 40.57 35.18 4.33 38.18 35.51 4.19 39.37 2 0 8.57 -999 ? O2 EDO C 20 >GLN~C 187 30.82 5.10 39.06 28.96 4.21 38.58 29.89 4.65 38.82 2 0 12.40 -999 ? O2 EDO C 20 >GLU~C 188 31.12 3.23 45.35 29.48 4.57 45.77 30.30 3.90 45.56 2 0 13.45 -999 ? O2 EDO C 20 >LEU~C 189 37.42 5.90 44.35 38.62 4.29 45.23 38.02 5.10 44.79 3 0 9.65 -999 ? O2 EDO C 20 >LEU~C 190 34.65 9.73 41.44 35.81 9.72 39.58 35.23 9.72 40.51 3 0 10.35 -999 ? O ACT C 4 >LYS~C 191 32.33 10.35 45.23 26.74 8.50 47.47 29.53 9.43 46.35 2 0 17.00 -999 ? O ACT C 4 >ALA~C 192 34.82 10.18 48.13 35.38 8.83 48.65 35.10 9.51 48.39 2 0 15.24 -999 ? O2 EDO C 20 >GLY.C 193 37.11 12.65 46.37 37.27 11.88 46.45 37.19 12.27 46.41 1 0 11.59 -999 ? O ACT C 4 >LYS~C 194 39.82 9.98 45.93 39.44 6.23 50.96 39.63 8.11 48.44 2 0 12.09 -999 ? ZN ZN D 502 >TYR~C 195 39.66 13.31 42.28 37.42 14.76 42.99 38.54 14.03 42.64 3 0 8.52 -999 ? O ACT C 4 >TYR~C 196 46.67 9.20 42.47 48.83 7.74 41.47 47.75 8.47 41.97 3 0 12.98 -999 ? C1 EDO A 18 >GLU~C 197 43.42 6.39 45.97 43.27 8.36 46.72 43.35 7.38 46.34 2 0 11.98 -999 ? ZN ZN D 502 >ALA~C 198 40.01 6.18 41.07 38.88 7.23 40.97 39.44 6.70 41.02 2 0 10.51 -999 ? O2 EDO C 20 >ASN~C 199 43.47 8.07 38.19 45.47 7.54 37.64 44.47 7.80 37.91 2 0 12.89 -999 ? O2 EDO C 20 >LEU~C 200 45.36 3.56 40.40 47.45 4.18 40.40 46.40 3.87 40.40 3 0 10.43 -999 ? O2 EDO C 20 >VAL~C 201 41.34 1.57 39.41 39.72 1.20 40.88 40.53 1.38 40.14 3 0 4.94 -999 ? O2 EDO C 20 >LEU~C 202 39.97 4.22 35.53 37.95 5.05 35.75 38.96 4.64 35.64 3 0 8.99 -999 ? O2 EDO C 20 >LYS~C 203 44.08 2.16 34.78 49.51 1.69 33.97 46.79 1.93 34.38 2 0 9.37 -999 ? O1 EDO A 6 >GLY~C 204 43.66 -1.42 36.02 43.17 -0.96 35.49 43.42 -1.19 35.75 1 0 6.54 -999 ? O2 EDO C 20 >ALA~C 205 40.40 -1.72 34.04 39.20 -0.84 34.14 39.80 -1.28 34.09 2 0 6.33 -999 ? O2 EDO C 20 >GLU~C 206 41.98 1.89 30.70 42.92 3.79 30.42 42.45 2.84 30.56 2 0 6.88 -999 ? O2 EDO D 23 >GLU~C 207 46.90 -1.78 32.90 47.92 -1.43 34.73 47.41 -1.61 33.82 2 0 10.70 -999 ? O2 EDO C 20 >GLY~C 208 42.46 -5.83 31.92 42.63 -5.39 31.26 42.55 -5.61 31.59 1 0 9.06 -999 ? C2 EDO C 20 >ILE.C 209 41.68 -4.28 27.28 40.30 -4.32 27.00 40.99 -4.30 27.14 3 0 5.11 -999 ? C1 EDO C 7 >VAL^C 210 43.55 -8.68 26.70 43.55 -10.67 27.56 43.55 -9.67 27.13 3 0 8.91 -999 ? ZN ZN B 503 >VAL^C 211 45.23 -8.51 23.29 47.33 -7.71 23.49 46.28 -8.11 23.39 3 0 8.33 -999 ? ZN ZN B 503 >ASP^C 212 43.39 -12.21 21.38 43.57 -14.31 21.46 43.48 -13.26 21.42 2 0 -2.49 -999 ? ZN ZN B 503s >SER^C 213 44.95 -12.35 17.29 47.10 -13.48 17.15 46.03 -12.92 17.22 2 0 5.14 -999 ? ZN ZN B 503 >GLU^C 214 40.75 -15.95 15.36 38.84 -16.18 16.25 39.80 -16.07 15.81 2 0 -2.14 -999 ? ZN ZN C 503s >MET?C 215 42.64 -15.52 11.48 44.93 -18.90 10.19 43.79 -17.21 10.83 2 0 10.40 -999 ? ZN ZN C 503 >LEU^C 216 40.12 -13.02 8.26 40.48 -10.92 8.34 40.30 -11.97 8.30 3 0 5.94 -999 ? ZN ZN C 505 >VAL^C 217 38.36 -17.24 8.46 40.01 -18.54 7.75 39.18 -17.89 8.10 3 0 8.80 -999 ? ZN ZN C 505 >ALA^D 42 23.17 9.34 21.95 21.64 9.39 22.00 22.40 9.36 21.97 2 0 8.38 -999 ? O ACT D 2 >ALA^D 43 24.00 9.82 25.66 23.46 8.94 26.79 23.73 9.38 26.22 2 0 9.67 -999 ? OXT ACT D 2 >THR^D 44 27.58 8.57 25.09 28.49 6.63 24.99 28.03 7.60 25.04 2 0 6.12 -999 ? C ACT D 2 >THR^D 45 27.99 10.80 22.06 27.39 10.60 19.98 27.69 10.70 21.02 2 0 -2.90 -999 ? OXT ACT D 2s >GLN^D 46 25.27 15.59 25.19 26.09 16.14 27.13 25.68 15.86 26.16 2 0 11.17 -999 ? OXT ACT D 2 >VAL^D 47 29.00 12.98 27.05 28.75 11.73 28.84 28.88 12.36 27.95 3 0 9.24 -999 ? OXT ACT D 2 >GLN^D 48 32.48 9.77 24.73 32.92 8.14 23.46 32.70 8.96 24.10 2 0 4.60 -999 ? CH3 ACT D 2 >LYS^D 49 31.76 15.45 22.95 32.73 16.89 18.19 32.25 16.17 20.57 2 0 -3.49 -999 ? O2 EDO D 9s >GLU^D 50 30.70 18.98 27.92 29.37 19.37 29.42 30.04 19.17 28.67 2 0 7.78 -999 ? OXT ACT C 4 >ALA^D 51 34.33 16.04 27.83 34.36 14.57 28.29 34.34 15.30 28.06 2 0 8.30 -999 ? OXT ACT C 4 >ALA^D 52 36.62 16.07 24.80 36.37 15.22 23.52 36.49 15.64 24.16 2 0 8.14 -999 ? O2 EDO D 9 >ASP^D 53 34.38 20.33 23.91 33.45 20.01 22.03 33.91 20.17 22.97 2 0 5.97 -999 ? O2 EDO D 9 >VAL^D 54 36.91 20.80 27.52 35.39 20.23 29.01 36.15 20.51 28.27 3 0 7.32 -999 ? OXT ACT C 4 >LEU^D 55 40.03 17.11 27.22 40.04 15.85 28.98 40.04 16.48 28.10 3 0 -4.32 -999 ? O1 EDO D 16s >GLN^D 56 41.56 22.34 25.04 43.06 23.81 25.39 42.31 23.07 25.22 2 0 5.92 -999 ? C2 EDO D 16 >VAL^D 57 40.68 16.85 22.10 41.21 14.93 23.02 40.94 15.89 22.56 3 0 -4.89 -999 ? C1 EDO D 16s >ALA^D 58 38.85 16.48 18.79 39.42 17.00 17.44 39.13 16.74 18.11 2 0 4.69 -999 ? C2 EDO D 9 >VAL^D 59 36.81 13.31 19.40 35.02 12.67 20.58 35.91 12.99 19.99 3 0 6.95 -999 ? O2 EDO D 9 >GLN^D 60 34.37 15.20 13.96 32.58 16.28 13.58 33.48 15.74 13.77 2 0 4.02 -999 ? C1 EDO D 9 >GLY^D 61 38.74 13.02 14.55 38.30 12.61 15.12 38.52 12.82 14.84 1 0 6.92 -999 ? O1 EDO D 26 >ALA^D 62 39.04 9.94 16.80 38.90 9.94 18.30 38.97 9.94 17.55 2 0 3.90 -999 ? O1 EDO D 26 >ASN^D 63 34.32 9.63 15.66 33.60 9.43 17.65 33.96 9.53 16.66 2 0 -3.43 -999 ? CH3 ACT D 2s >ALA^D 64 36.73 9.44 11.78 37.25 10.74 11.12 36.99 10.09 11.45 2 0 8.73 -999 ? O1 EDO D 26 >MET?D 65 39.79 7.29 12.48 42.14 9.15 11.16 40.96 8.22 11.82 2 0 6.29 -999 ? C1 EDO D 26 >ARG^D 66 35.13 3.48 16.70 34.43 4.12 19.59 34.78 3.80 18.14 2 0 -4.39 -999 ? CH3 ACT D 2s >ASP^D 67 34.79 5.90 10.24 33.14 6.76 11.18 33.96 6.33 10.71 2 0 8.23 -999 ? CH3 ACT D 2 >ILE^D 68 39.79 5.11 8.89 40.69 6.02 8.28 40.24 5.57 8.59 3 0 8.37 -999 ? C2 EDO D 8 >GLN^D 69 40.17 0.20 13.49 39.68 0.44 15.54 39.92 0.32 14.52 2 0 4.70 -999 ? O2 EDO D 8 >PHE^D 70 34.85 0.04 13.01 34.52 -0.17 15.79 34.68 -0.07 14.40 3 0 9.03 -999 ? O1 EDO C 13 >ALA^D 71 36.25 0.16 7.10 36.48 1.48 6.41 36.36 0.82 6.76 2 0 10.65 -999 ? OXT ACT D 5 >ARG^D 72 42.80 0.04 7.28 45.20 -1.80 7.87 44.00 -0.88 7.57 2 0 7.03 -999 ? C2 EDO D 8 >LEU^D 73 37.38 -4.41 10.32 38.05 -5.20 12.20 37.71 -4.80 11.26 3 0 5.25 -999 ? O1 EDO C 13 >ALA^D 74 34.73 -4.53 6.85 33.89 -3.32 6.64 34.31 -3.93 6.74 2 0 6.50 -999 ? OXT ACT D 5 >LEU^D 75 37.79 -4.07 3.06 37.49 -2.24 1.88 37.64 -3.16 2.47 3 0 9.36 -999 ? O ACT D 5 >PHE^D 76 40.83 -7.51 4.79 42.96 -6.52 3.27 41.90 -7.02 4.03 3 0 10.82 -999 ? ZN ZN C 505 >HIS^D 77 35.04 -9.32 8.51 36.17 -9.49 10.27 35.61 -9.41 9.39 3 0 3.30 -999 ? ZN ZN C 505s >GLY^D 78 33.65 -9.13 2.41 33.46 -8.74 3.11 33.56 -8.93 2.76 1 0 6.35 -999 ? O ACT D 5 >GLN^D 79 30.72 -7.37 5.68 30.93 -7.38 7.79 30.82 -7.37 6.74 2 0 -5.60 -999 ? OXT ACT D 5s >PRO^D 80 31.47 -5.16 -0.78 31.96 -4.22 1.21 31.72 -4.69 0.22 3 0 -3.41 -999 ? O ACT D 5s >ASP^D 81 27.34 -2.39 1.40 26.81 -3.33 -0.44 27.08 -2.86 0.48 2 0 -3.32 -999 ? O ACT D 5s >SER^D 82 29.64 -1.38 5.11 30.07 -2.01 7.34 29.86 -1.70 6.23 2 0 -5.05 -999 ? OXT ACT D 5s >ALA^D 83 33.15 -0.14 4.16 34.18 -0.93 3.34 33.66 -0.53 3.75 2 0 6.97 -999 ? OXT ACT D 5 >LYS^D 84 31.49 2.53 1.94 28.32 5.61 -1.20 29.91 4.07 0.37 2 0 11.32 -999 ? O ACT D 5 >LYS^D 85 29.17 3.66 4.72 24.01 0.03 5.18 26.59 1.84 4.95 2 0 6.75 -999 ? OXT ACT D 5 >LEU^D 86 32.97 2.73 7.66 32.45 1.40 9.32 32.71 2.07 8.49 3 0 9.53 -999 ? OXT ACT D 5 >THR^D 87 34.47 5.72 4.71 35.99 4.85 3.42 35.23 5.28 4.06 2 0 11.77 -999 ? O1 EDO D 17 >ASP^D 88 30.28 7.79 3.11 30.35 7.10 1.10 30.32 7.44 2.10 2 0 12.32 -999 ? OXT ACT D 5 >ASP^D 89 30.56 7.89 8.51 29.96 8.94 10.25 30.26 8.42 9.38 2 0 8.90 -999 ? O ACT D 2 >ALA^D 90 34.77 9.55 7.94 35.94 8.60 7.69 35.36 9.08 7.81 2 0 11.87 -999 ? O1 EDO D 26 >ALA^D 91 34.62 11.94 4.91 34.12 11.54 3.52 34.37 11.74 4.21 2 0 12.97 -999 ? O1 EDO D 17 >ALA^D 92 31.61 13.71 6.41 30.26 13.01 6.68 30.94 13.36 6.55 2 0 10.78 -999 ? O1 EDO D 9 >LEU^D 93 33.75 13.03 10.78 32.51 11.89 12.22 33.13 12.46 11.50 3 0 7.48 -999 ? C1 EDO D 9 >LEU^D 94 37.52 14.53 7.57 39.02 13.18 8.46 38.27 13.85 8.01 3 0 8.50 -999 ? C1 EDO D 9 >ALA^D 95 34.60 17.79 6.08 33.53 17.37 5.13 34.06 17.58 5.60 2 0 9.09 -999 ? O1 EDO D 9 >ALA^D 96 33.62 19.93 9.14 33.69 19.48 10.62 33.65 19.70 9.88 2 0 -3.27 -999 ? O1 EDO D 9s >ASP^D 97 34.25 24.59 7.92 33.48 25.68 9.51 33.87 25.14 8.71 2 0 7.12 -999 ? O1 EDO D 9 >ASP^D 98 39.58 25.11 8.24 40.24 23.86 6.65 39.91 24.49 7.44 2 0 9.99 -999 ? C1 EDO D 9 >ALA^D 99 37.38 27.03 11.69 36.29 28.14 11.43 36.83 27.59 11.56 2 0 8.66 -999 ? O1 EDO D 9 >SER^D 100 35.69 24.23 13.73 34.88 22.28 12.44 35.29 23.26 13.08 2 0 -2.67 -999 ? O1 EDO D 9s >TRP^D 101 38.01 20.52 10.93 38.13 17.08 12.81 38.07 18.80 11.87 3 0 -3.46 -999 ? C1 EDO D 9s >ALA^D 102 41.03 25.26 14.77 40.68 26.70 14.44 40.85 25.98 14.60 2 0 8.83 -999 ? C2 EDO D 9 >LYS^D 103 40.68 25.02 18.57 34.74 23.95 20.64 37.71 24.49 19.60 2 0 6.66 -999 ? O2 EDO D 9 >PHE^D 104 39.80 20.38 18.70 37.31 20.44 19.94 38.55 20.41 19.32 3 0 4.85 -999 ? C2 EDO D 9 >VAL^D 105 45.08 22.22 16.26 45.29 23.02 14.23 45.19 22.62 15.24 3 0 9.85 -999 ? C2 EDO D 9 >LYS^D 106 48.50 21.67 17.87 51.86 19.04 21.69 50.18 20.35 19.78 2 0 6.27 -999 ? ZN ZN A 503 >THR^D 107 49.91 24.92 16.47 48.63 26.57 17.11 49.27 25.74 16.79 2 0 11.89 -999 ? C2 EDO D 16 >ASP^D 108 53.86 24.72 19.12 52.89 23.71 20.72 53.37 24.22 19.92 2 0 9.00 -999 ? ZN ZN A 503 >ALA^D 109 53.58 20.57 16.53 52.54 19.88 15.64 53.06 20.22 16.08 2 0 8.41 -999 ? ZN ZN A 503 >ALA^D 111 57.18 16.31 14.30 57.25 15.08 15.19 57.21 15.70 14.74 2 0 6.19 -999 ? ZN ZN A 503 >LYS^D 112 55.22 16.70 11.11 52.34 22.33 11.19 53.78 19.52 11.15 2 0 5.43 -999 ? O1 EDO D 28 >MET?D 113 55.40 14.10 8.31 53.83 10.28 9.10 54.62 12.19 8.70 2 0 10.02 -999 ? C1 EDO D 28 >ILE^D 114 52.49 16.05 5.21 52.80 15.54 3.79 52.65 15.79 4.50 3 0 6.51 -999 ? C1 EDO D 28 >ALA^D 115 53.18 20.35 5.95 53.78 21.42 4.97 53.48 20.89 5.46 2 0 4.02 -999 ? O1 EDO D 28 >ASP^D 116 49.19 18.88 7.35 47.22 18.57 6.61 48.21 18.72 6.98 2 0 9.56 -999 ? O1 EDO D 28 >ARG^D 117 47.05 24.60 10.30 46.37 26.62 12.53 46.71 25.61 11.42 2 0 12.48 -999 ? O1 EDO D 28 >TYR^D 118 49.96 17.30 12.39 51.43 15.84 10.46 50.70 16.57 11.42 3 0 7.93 -999 ? O1 EDO D 28 >VAL^D 119 44.79 18.17 15.11 42.72 18.32 14.34 43.76 18.25 14.73 3 0 7.96 -999 ? C2 EDO D 9 >ILE^D 120 45.14 17.26 19.98 45.91 17.56 21.13 45.53 17.41 20.56 3 0 4.63 -999 ? C2 EDO D 16 >ILE^D 121 42.21 13.15 16.56 42.65 12.64 15.35 42.43 12.90 15.95 3 0 -5.10 -999 ? C1 EDO D 26s >ASN^D 122 43.08 10.20 20.47 41.74 8.87 21.50 42.41 9.53 20.98 2 0 -3.89 -999 ? O1 EDO D 26s >ALA^D 123 44.97 11.70 24.16 44.93 13.13 24.68 44.95 12.42 24.42 2 0 4.05 -999 ? C1 EDO D 16 >SER^D 124 45.63 9.52 27.15 47.06 7.78 26.23 46.35 8.65 26.69 2 0 4.63 -999 ? C2 EDO D 23 >ILE^D 125 46.54 9.41 31.89 46.95 10.62 32.58 46.75 10.02 32.24 3 0 9.37 -999 ? ZN ZN C 501 >ALA^D 126 50.86 8.13 30.80 52.01 8.56 29.89 51.44 8.35 30.35 2 0 7.00 -999 ? O1 EDO A 6 >LEU^D 127 50.28 7.07 35.18 49.74 6.65 37.23 50.01 6.86 36.21 3 0 10.92 -999 ? O1 EDO A 6 >SER^D 128 54.56 5.93 36.40 56.97 5.39 36.34 55.76 5.66 36.37 2 0 6.89 -999 ? C2 EDO A 18 >GLU^D 129 52.71 4.72 40.96 51.78 4.69 42.86 52.24 4.71 41.91 2 0 8.68 -999 ? C1 EDO A 18 >ASP^D 130 57.92 2.57 42.88 57.61 3.45 44.78 57.76 3.01 43.83 2 0 -3.55 -999 ? O1 EDO A 18s >TYR^D 131 52.54 0.50 41.38 51.82 1.53 38.88 52.18 1.02 40.13 3 0 9.32 -999 ? O2 EDO A 18 >VAL^D 132 54.99 1.01 47.08 56.92 0.15 47.75 55.95 0.58 47.42 3 0 7.40 -999 ? O1 EDO A 18 >ALA^D 133 52.95 2.96 49.64 51.71 2.42 50.34 52.33 2.69 49.99 2 0 6.05 -999 ? ZN ZN D 502 >THR^D 134 54.80 5.41 51.88 56.37 6.07 50.57 55.58 5.74 51.22 2 0 7.83 -999 ? ZN ZN D 502 >PRO^D 135 54.97 7.30 55.84 53.86 7.53 53.94 54.41 7.41 54.89 3 0 4.64 -999 ? ZN ZN D 502 >GLU^D 136 56.68 12.03 50.56 58.70 12.24 49.94 57.69 12.13 50.25 2 0 9.47 -999 ? O1 EDO A 18 >LYS^D 137 53.16 9.39 48.95 54.46 4.91 45.24 53.81 7.15 47.09 2 0 6.27 -999 ? O1 EDO A 18 >GLU^D 138 49.82 6.73 51.90 50.03 5.60 53.65 49.93 6.16 52.78 2 0 -2.15 -999 ? ZN ZN D 502s >SER^D 139 50.11 12.64 52.01 50.93 12.72 54.29 50.52 12.68 53.15 2 0 7.83 -999 ? ZN ZN D 502 >ALA^D 140 51.06 13.74 48.48 52.34 13.27 47.67 51.70 13.50 48.08 2 0 11.63 -999 ? ZN ZN D 502 >ILE^D 141 47.82 10.35 47.06 47.68 9.04 46.50 47.75 9.69 46.78 3 0 10.41 -999 ? ZN ZN D 502 >GLN^D 142 44.74 13.82 51.94 45.01 13.33 54.03 44.88 13.57 52.98 2 0 10.09 -999 ? ZN ZN D 502 >SER^D 143 47.06 16.87 48.78 48.63 18.65 48.65 47.84 17.76 48.71 2 0 15.44 -999 ? ZN ZN D 502 >ALA^D 144 46.88 16.33 45.04 47.72 15.31 44.25 47.30 15.82 44.64 2 0 14.80 -999 ? O2 EDO D 10 >ASN^D 145 42.73 13.95 46.15 43.25 11.96 45.49 42.99 12.96 45.82 2 0 13.99 -999 ? O ACT C 4 >GLU^D 146 41.99 19.91 48.96 42.86 20.84 50.68 42.42 20.38 49.82 2 0 15.63 -999 ? O ACT C 4 >LYS^D 147 44.09 20.39 44.56 48.31 22.64 46.95 46.20 21.51 45.76 2 0 15.93 -999 ? O2 EDO D 10 >LEU^D 148 42.58 17.17 41.21 44.19 16.33 39.99 43.38 16.75 40.60 3 0 9.63 -999 ? O ACT C 4 >ALA^D 149 38.99 19.06 43.19 38.55 18.54 44.56 38.77 18.80 43.88 2 0 8.19 -999 ? O ACT C 4 >LYS^D 150 39.72 22.80 43.48 39.92 23.04 49.78 39.82 22.92 46.63 2 0 13.87 -999 ? O ACT C 4 >GLY^D 151 41.26 23.30 39.98 41.72 23.24 40.60 41.49 23.27 40.29 1 0 7.92 -999 ? O ACT C 4 >ASP^D 152 45.38 24.00 42.35 47.44 24.48 42.48 46.41 24.24 42.41 2 0 14.52 -999 ? O ACT C 4 >GLN^D 153 46.31 20.33 35.93 46.37 20.65 33.84 46.34 20.49 34.88 2 0 6.21 -999 ? ZN ZN C 501 >LYS^D 154 49.69 22.56 38.35 54.81 23.90 37.92 52.25 23.23 38.13 2 0 7.10 -999 ? O2 EDO D 10 >GLY^D 155 49.89 22.17 42.13 49.60 21.62 41.56 49.74 21.89 41.84 1 0 11.80 -999 ? O2 EDO D 10 >ALA^D 156 48.39 18.67 41.93 47.08 18.26 41.37 47.74 18.47 41.65 2 0 13.01 -999 ? O ACT C 4 >ILE^D 157 50.79 17.88 37.78 50.39 16.67 37.10 50.59 17.27 37.44 3 0 9.29 -999 ? C2 EDO D 10 >ASP^D 158 53.97 20.56 41.28 54.29 21.77 39.58 54.13 21.17 40.43 2 0 6.86 -999 ? O2 EDO D 10 >THR^D 159 52.87 17.53 44.32 51.45 18.09 45.89 52.16 17.81 45.10 2 0 12.59 -999 ? O2 EDO D 10 >LEU^D 160 51.52 13.65 41.72 49.48 12.92 42.12 50.50 13.29 41.92 3 0 12.18 -999 ? O2 EDO D 10 >ARG^D 161 57.69 16.53 38.09 58.14 19.11 39.72 57.92 17.82 38.90 2 0 -3.62 -999 ? O2 EDO D 10s >LEU^D 162 57.65 16.77 44.67 58.50 18.67 44.01 58.07 17.72 44.34 3 0 8.14 -999 ? O2 EDO D 10 >ALA^D 163 56.53 12.30 45.61 55.10 12.17 46.15 55.82 12.23 45.88 2 0 9.12 -999 ? C1 EDO A 18 >GLY^D 164 57.69 10.09 42.68 56.93 10.34 42.72 57.31 10.22 42.70 1 0 5.20 -999 ? C1 EDO A 18 >ILE^D 165 53.04 9.95 41.62 51.91 9.44 42.31 52.47 9.69 41.96 3 0 8.92 -999 ? C1 EDO A 18 >GLY^D 166 54.78 10.88 37.25 54.13 10.42 37.46 54.46 10.65 37.35 1 0 9.02 -999 ? C2 EDO D 10 >VAL^D 167 51.84 11.78 35.02 49.94 11.60 36.16 50.89 11.69 35.59 3 0 10.90 -999 ? C2 EDO D 10 >ILE^D 168 53.29 13.29 30.81 54.70 12.86 30.60 53.99 13.08 30.71 3 0 8.89 -999 ? C2 EDO D 10 >GLU^D 169 47.69 14.54 27.64 47.17 16.54 27.42 47.43 15.54 27.53 2 0 2.59 -999 ? ZN ZN C 501s >ASN^D 170 49.92 9.47 25.13 51.06 8.30 26.49 50.49 8.89 25.81 2 0 7.04 -999 ? C1 EDO A 6 >GLN^D 171 49.05 15.09 23.35 49.70 17.08 23.17 49.38 16.09 23.26 2 0 4.85 -999 ? O2 EDO D 16 >TYR^D 172 47.06 9.29 19.83 48.12 7.44 21.63 47.59 8.36 20.73 3 0 -3.66 -999 ? O1 EDO D 23s >LEU^D 173 49.30 14.83 16.07 50.10 15.86 17.83 49.70 15.34 16.95 3 0 8.75 -999 ? ZN ZN A 503 >MET?D 174 46.12 13.87 12.72 42.03 13.11 11.59 44.07 13.49 12.15 2 0 7.69 -999 ? C1 EDO D 26 >PRO^D 175 48.12 13.83 8.79 47.02 15.33 10.09 47.57 14.58 9.44 3 0 9.55 -999 ? C1 EDO D 17 >LEU^D 176 43.25 18.74 9.11 41.15 19.32 9.25 42.20 19.03 9.18 3 0 8.35 -999 ? C1 EDO D 9 >ASN^D 177 45.17 19.08 4.26 45.03 19.21 2.15 45.10 19.14 3.21 2 0 9.21 -999 ? C1 EDO D 17 >GLN^D 178 48.35 13.45 3.91 49.08 14.21 2.02 48.71 13.83 2.97 2 0 -4.33 -999 ? C1 EDO D 17s >THR^D 179 43.63 12.65 6.05 43.51 11.93 8.10 43.57 12.29 7.07 2 0 8.37 -999 ? C1 EDO D 17 >ARG^D 180 39.90 17.92 5.01 39.17 20.56 6.44 39.54 19.24 5.72 2 0 8.58 -999 ? C1 EDO D 9 >LYS^D 181 42.84 13.45 0.91 48.24 16.11 -0.44 45.54 14.78 0.23 2 0 5.67 -999 ? C2 EDO D 17 >ALA^D 182 43.39 9.84 1.96 44.14 9.40 3.19 43.76 9.62 2.57 2 0 -3.48 -999 ? O1 EDO D 17s >VAL^D 183 39.70 9.25 2.71 38.41 9.47 4.48 39.05 9.36 3.59 3 0 8.05 -999 ? O1 EDO D 17 >ALA^D 184 38.64 10.78 -0.66 38.85 12.22 -1.11 38.74 11.50 -0.88 2 0 8.47 -999 ? O1 EDO D 17 >GLN^D 185 43.48 7.84 -3.15 45.57 7.92 -2.67 44.53 7.88 -2.91 2 0 -3.53 -999 ? O2 EDO D 17s >SER^D 186 39.84 5.54 -0.61 38.89 6.03 1.63 39.37 5.78 0.51 2 0 8.37 -999 ? O1 EDO D 17 >GLN^D 187 35.16 8.08 0.09 34.26 9.99 0.31 34.71 9.03 0.20 2 0 12.34 -999 ? O1 EDO D 17 >GLU^D 188 37.58 8.93 -5.98 35.55 8.96 -6.71 36.57 8.94 -6.34 2 0 13.28 -999 ? O1 EDO D 17 >LEU^D 189 40.28 2.85 -4.15 42.37 3.25 -4.73 41.33 3.05 -4.44 3 0 9.60 -999 ? O1 EDO D 17 >LEU^D 190 35.36 1.96 -2.03 35.98 1.43 0.00 35.67 1.69 -1.02 3 0 10.30 -999 ? O ACT D 5 >LYS^D 191 33.80 2.81 -6.11 31.04 5.83 -8.04 32.42 4.32 -7.08 2 0 14.90 -999 ? O ACT D 5 >ALA^D 192 36.21 1.10 -8.56 37.57 1.67 -8.91 36.89 1.38 -8.73 2 0 14.32 -999 ? ZN ZN C 504 >GLY^D 193 36.04 -2.16 -6.57 36.67 -1.67 -6.59 36.35 -1.92 -6.58 1 0 11.39 -999 ? O ACT D 5 >LYS^D 194 39.70 -1.81 -5.64 42.77 0.49 -10.60 41.23 -0.66 -8.12 2 0 13.29 -999 ? ZN ZN C 504 >TYR^D 195 36.95 -4.06 -2.31 34.45 -3.89 -3.47 35.70 -3.98 -2.89 3 0 8.43 -999 ? O ACT D 5 >TYR^D 196 44.87 -5.45 -1.21 47.27 -5.75 0.19 46.07 -5.60 -0.51 3 0 14.89 -999 ? O1 EDO D 17 >GLU^D 197 44.72 -1.41 -4.96 43.46 -2.89 -5.81 44.09 -2.15 -5.38 2 0 12.19 -999 ? ZN ZN C 504 >ALA^D 198 41.54 1.20 -0.63 40.02 1.05 -0.75 40.78 1.13 -0.69 2 0 10.58 -999 ? O1 EDO D 17 >ASN^D 199 42.57 -2.30 2.65 44.38 -3.11 3.45 43.47 -2.70 3.05 2 0 11.60 -999 ? C2 EDO D 8 >LEU^D 200 47.23 -0.22 1.03 48.39 -2.05 1.24 47.81 -1.13 1.13 3 0 10.45 -999 ? O1 EDO D 17 >VAL^D 201 45.38 4.01 1.44 44.65 5.26 -0.18 45.01 4.63 0.63 3 0 4.86 -999 ? O1 EDO D 17 >LEU^D 202 42.12 3.00 4.88 40.13 3.75 4.36 41.13 3.38 4.62 3 0 8.90 -999 ? O1 EDO D 17 >LYS^D 203 46.36 2.07 6.42 51.30 -0.81 6.45 48.83 0.63 6.44 2 0 8.67 -999 ? O1 EDO D 8 >GLY^D 204 48.49 4.95 5.20 47.80 4.93 5.69 48.15 4.94 5.44 1 0 6.50 -999 ? O1 EDO D 17 >ALA^D 205 46.04 7.41 6.77 44.58 7.52 6.41 45.31 7.47 6.59 2 0 6.29 -999 ? O1 EDO D 17 >GLU^D 206 44.46 3.78 10.05 43.90 1.78 10.41 44.18 2.78 10.23 2 0 3.84 -999 ? C2 EDO D 8 >GLU^D 207 50.84 3.35 8.80 51.57 2.29 7.11 51.20 2.82 7.96 2 0 7.60 -999 ? O1 EDO D 8 >GLY^D 208 49.99 9.35 9.40 49.69 8.95 10.06 49.84 9.15 9.73 1 0 8.44 -999 ? O1 EDO D 8 >ILE^D 209 47.69 8.93 13.74 46.62 9.85 13.80 47.15 9.39 13.77 3 0 5.11 -999 ? C2 EDO D 26 >VAL^D 210 51.72 11.11 14.91 53.17 12.57 14.17 52.44 11.84 14.54 3 0 9.25 -999 ? ZN ZN A 503 >VAL^D 211 52.31 10.17 18.54 52.14 8.19 19.42 52.22 9.18 18.98 3 0 7.93 -999 ? O1 EDO D 23 >ASP^D 212 53.26 14.24 20.37 54.98 15.42 20.33 54.12 14.83 20.35 2 0 -2.52 -999 ? ZN ZN A 503s >SER^D 213 53.78 13.50 24.60 54.47 11.22 25.14 54.12 12.36 24.87 2 0 6.63 -999 ? ZN ZN A 503 >GLU^D 214 52.55 19.07 25.87 51.02 20.30 25.12 51.79 19.68 25.49 2 0 5.08 -999 ? O2 EDO D 16 >MET?D 215 53.17 17.79 30.18 56.83 18.89 32.11 55.00 18.34 31.14 2 0 4.25 -999 ? C2 EDO D 10 >LEU^D 216 49.15 17.35 32.85 48.08 15.50 32.74 48.61 16.43 32.80 3 0 5.94 -999 ? ZN ZN C 501 >VAL^D 217 49.81 21.75 32.42 51.28 21.87 34.00 50.54 21.81 33.21 3 0 7.97 -999 ? ZN ZN C 501