REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 30-SEP-02 1MWQ COMPND HYPOTHETICAL PROTEIN HI0828; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HAEMOPHILUS INFLUENZAE; SOURCE 3 ORGANISM_TAXID: 727; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 6 EXPRESSION_SYSTEM_STRAIN: B834(DE3); SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 8 EXPRESSION_SYSTEM_PLASMID: PET15B AUTHOR M.A.WILLIS,W.KRAJEWSKI,V.R.CHALAMASETTY,P.REDDY,A.HOWARD,O.HERZBERG, AUTHOR 2 STRUCTURE 2 FUNCTION PROJECT (S2F) HET MSE A 1 20 HET MSE B 1 13 HET ZN A 301 1 HET ZN A 303 1 HET CL A 305 1 HET CL A 306 1 HET CL A 307 1 HET CAC A 313 5 HET ZN B 302 1 HET ZN B 304 1 HET CL B 308 1 HET CL B 309 1 HET CL B 310 1 HET 1PE A 311 20 HET PEG B 312 7 SITE 1 AC1 5 HIS A 24 LEU A 28 CL A 305 CL A 306 SITE 1 AC2 4 HIS A 0 GLU A 66 HIS B 0 GLU B 66 SITE 1 AC3 5 HIS A 24 SER A 59 VAL A 61 ZN A 301 SITE 1 AC4 5 ARG A 21 HIS A 24 LEU A 28 ZN A 301 SITE 1 AC5 8 ARG A 17 ARG A 21 HIS A 24 PRO A 42 SITE 1 AC6 7 TYR A 2 ASN A 35 ARG A 36 LEU A 37 SITE 1 AC7 4 HIS B 24 CL B 308 CL B 309 CL B 310 SITE 1 AC8 3 ASP A 48 GLU B 82 HOH B1597 SITE 1 AC9 6 HIS B 24 GLY B 41 SER B 59 VAL B 61 SITE 1 BC1 3 HIS B 24 ZN B 302 CL B 310 SITE 1 BC2 7 ARG B 17 HIS B 24 PRO B 42 SER B 59 SITE 1 BC3 5 GLU A 22 LYS A 29 VAL A 81 GLU A 82 SITE 1 BC4 8 SER B 52 LYS B 72 VAL B 89 HOH B1360 >SER.A -1 3.33 0.99 -6.09 2.94 -0.67 -7.87 3.13 0.16 -6.98 2 0 8.59 -999 ? ZN ZN A 303 >HIS.A 0 7.36 3.84 -7.81 6.63 5.12 -9.32 6.99 4.48 -8.56 3 0 -3.23 -999 ? ZN ZN A 303s >MET?A 1 9.56 -1.16 -5.94 10.14 -4.22 -7.96 9.85 -2.69 -6.95 2 0 10.74 -999 ? ZN ZN A 303 >TYR^A 2 10.20 -0.74 -0.90 7.99 0.53 0.19 9.09 -0.11 -0.35 3 0 -4.58 -999 ? O2 CAC A 313s >TYR^A 3 15.55 -0.59 -5.31 14.15 -1.10 -7.68 14.85 -0.84 -6.49 3 0 10.95 -999 ? ZN ZN A 303 >VAL^A 4 18.14 -1.81 -0.18 18.31 -3.48 1.32 18.22 -2.65 0.57 3 0 10.73 -999 ? CL CL A 305 >ILE^A 5 21.26 1.75 -0.62 21.38 2.86 -1.42 21.32 2.30 -1.02 3 0 7.37 -999 ? CL CL A 305 >PHE^A 6 24.33 -3.38 3.44 25.04 -4.58 5.85 24.68 -3.98 4.65 3 0 10.79 -999 ? CL CL A 305 >ALA^A 7 26.94 1.12 2.04 26.75 2.62 2.11 26.85 1.87 2.07 2 0 6.91 -999 ? CL CL A 305 >GLN^A 8 30.05 -2.23 2.62 28.74 -2.84 4.22 29.39 -2.53 3.42 2 0 11.59 -999 ? CL CL A 305 >ASP^A 9 32.44 3.50 6.30 30.77 4.75 6.60 31.61 4.13 6.45 2 0 7.20 -999 ? CL CL A 307 >ILE.A 10 36.90 4.57 3.59 37.69 5.11 2.54 37.29 4.84 3.06 3 0 14.11 -999 ? CL CL A 307 >PRO.A 11 38.68 0.83 7.01 37.71 2.83 7.15 38.20 1.83 7.08 3 0 15.12 -999 ? CL CL A 307 >ASN.A 12 40.38 5.75 9.96 41.03 3.99 10.95 40.71 4.87 10.45 2 0 17.53 -999 ? CL CL A 307 >THR~A 13 36.58 8.43 8.32 36.19 7.36 6.46 36.39 7.89 7.39 2 0 12.05 -999 ? CL CL A 307 >LEU~A 14 34.67 9.38 12.74 33.08 9.51 14.24 33.88 9.45 13.49 3 0 11.50 -999 ? CL CL A 307 >GLU~A 15 36.85 15.40 11.10 38.87 16.11 11.22 37.86 15.76 11.16 2 0 17.38 -999 ? CL CL A 307 >LYS~A 16 34.52 13.28 7.19 39.00 11.44 3.22 36.76 12.36 5.20 2 0 15.92 -999 ? CL CL A 307 >ARG~A 17 29.80 8.18 9.40 27.73 6.82 7.62 28.76 7.50 8.51 2 0 -3.60 -999 ? CL CL A 307s >LEU~A 18 30.95 14.42 11.75 30.44 13.33 13.55 30.69 13.87 12.65 3 0 10.41 -999 ? CL CL A 307 >ALA~A 19 31.39 17.11 8.09 32.81 17.33 7.60 32.10 17.22 7.85 2 0 13.01 -999 ? C23 1PE A 311 >VAL~A 20 29.36 15.83 5.12 30.39 15.03 3.31 29.87 15.43 4.22 3 0 10.30 -999 ? CL CL A 307 >ARG~A 21 25.14 13.51 10.69 25.11 15.00 13.42 25.12 14.26 12.05 2 0 8.34 -999 ? C22 1PE A 311s >GLU~A 22 23.55 20.26 6.43 24.10 22.30 6.48 23.82 21.28 6.45 2 0 -5.00 -999 ? C13 1PE A 311s >GLN~A 23 25.81 19.13 1.69 24.17 20.01 0.64 24.99 19.57 1.17 2 0 6.40 -999 ? C13 1PE A 311 >HIS~A 24 24.25 11.32 4.20 23.54 9.34 4.43 23.89 10.33 4.32 3 0 3.26 -999 ? ZN ZN A 301s >LEU~A 25 20.72 14.86 6.54 21.02 13.91 8.48 20.87 14.38 7.51 3 0 4.38 -999 ? C22 1PE A 311 >ALA~A 26 19.35 16.64 2.62 20.12 17.75 1.91 19.73 17.19 2.27 2 0 3.84 -999 ? OH4 1PE A 311 >ARG~A 27 21.75 13.08 -2.42 22.26 10.12 -3.14 22.01 11.60 -2.78 2 0 9.04 -999 ? CL CL A 305 >LEU~A 28 17.78 10.94 3.74 19.04 9.32 2.94 18.41 10.13 3.34 3 0 5.10 -999 ? CL CL A 306s >LYS~A 29 14.86 14.41 3.43 16.20 19.44 6.35 15.53 16.92 4.89 2 0 -2.69 -999 ? OH6A1PE A 311s >GLN~A 30 13.94 15.22 -2.67 15.06 15.53 -4.45 14.50 15.37 -3.56 2 0 9.53 -999 ? C14 1PE A 311 >LEU~A 31 14.00 9.74 -0.22 15.06 8.67 -1.77 14.53 9.20 -1.00 3 0 8.17 -999 ? C2 CAC A 313 >GLN~A 32 10.42 11.79 5.14 11.19 12.00 7.08 10.80 11.90 6.11 2 0 8.22 -999 ? OH7A1PE A 311 >ALA~A 33 9.18 14.31 1.13 9.83 15.59 0.67 9.50 14.95 0.90 2 0 8.23 -999 ? C16B1PE A 311 >GLU~A 34 10.18 12.55 -3.49 11.83 11.91 -4.60 11.01 12.23 -4.05 2 0 9.95 -999 ? C2 CAC A 313 >ASN.A 35 5.46 9.42 0.51 4.48 8.02 1.68 4.97 8.72 1.09 2 0 -3.83 -999 ? C1 CAC A 313s >ARG.A 36 9.84 7.66 -4.50 9.21 7.51 -7.47 9.52 7.58 -5.98 2 0 -4.82 -999 ? ZN ZN A 303s >LEU^A 37 12.54 7.66 2.93 14.55 7.55 3.70 13.54 7.61 3.31 3 0 -6.67 -999 ? O1 CAC A 313s >LEU^A 38 11.19 1.94 4.03 10.80 0.06 5.11 10.99 1.00 4.57 3 0 -4.59 -999 ? O2 CAC A 313s >THR^A 39 14.21 3.91 6.70 14.94 2.35 8.05 14.58 3.13 7.37 2 0 8.50 -999 ? CL CL A 305 >ALA^A 40 17.79 5.14 6.68 17.95 6.32 5.72 17.87 5.73 6.20 2 0 3.90 -999 ? CL CL A 305 >GLY^A 41 20.71 5.55 9.04 20.91 4.99 8.47 20.81 5.27 8.75 1 0 3.79 -999 ? CL CL A 306 >PRO^A 42 24.14 6.33 11.54 23.60 4.92 9.86 23.87 5.63 10.70 3 0 -3.67 -999 ? CL CL A 307s >ASN^A 43 25.90 0.17 10.25 24.19 -0.21 9.00 25.04 -0.02 9.63 2 0 7.86 -999 ? CL CL A 307 >PRO^A 44 25.51 2.65 15.39 27.07 1.83 13.95 26.29 2.24 14.67 3 0 9.08 -999 ? CL CL A 307 >ALA.A 45 30.85 -0.04 14.74 32.25 0.57 14.48 31.55 0.27 14.61 2 0 12.68 -999 ? CL CL A 307 >ILE.A 46 30.86 -0.37 19.49 31.64 0.54 20.14 31.25 0.09 19.81 3 0 14.97 -999 ? O1 PEG B 312 >ASP.A 47 26.48 -3.27 20.58 24.45 -3.78 20.72 25.47 -3.53 20.65 2 0 12.21 -999 ? O1 PEG B 312 >ASP.A 48 26.96 2.23 21.50 26.58 3.74 22.88 26.77 2.98 22.19 2 0 -15.94 -999 ? CL CL A 307s >GLU.A 49 21.20 3.66 19.03 19.27 4.46 18.88 20.24 4.06 18.96 2 0 12.26 -999 ? CL CL A 306 >ASN.A 50 26.00 7.74 20.99 24.12 8.66 20.66 25.06 8.20 20.83 2 0 13.13 -999 ? CL CL A 307 >PRO~A 51 29.12 5.24 16.84 28.97 5.29 19.07 29.04 5.27 17.96 3 0 11.67 -999 ? CL CL A 307 >SER~A 52 31.84 7.85 19.89 31.12 7.70 22.23 31.48 7.77 21.06 2 0 16.21 -999 ? CL CL A 307 >GLU~A 53 36.80 8.95 19.88 36.02 9.25 21.82 36.41 9.10 20.85 2 0 18.59 -999 ? CL CL A 307 >ALA~A 54 34.63 3.90 17.29 33.94 2.78 18.03 34.29 3.34 17.66 2 0 15.05 -999 ? CL CL A 307 >GLY.A 55 32.43 5.49 14.62 32.30 4.76 14.95 32.37 5.13 14.78 1 0 11.02 -999 ? CL CL A 307 >PHE^A 56 28.85 5.55 12.29 27.69 7.22 14.19 28.27 6.39 13.24 3 0 7.07 -999 ? CL CL A 307 >THR^A 57 30.98 0.89 9.38 30.52 -0.91 10.45 30.75 -0.01 9.91 2 0 10.92 -999 ? CL CL A 307 >GLY^A 58 28.51 2.01 6.75 28.22 2.24 7.53 28.36 2.13 7.14 1 0 7.04 -999 ? CL CL A 307 >SER^A 59 24.86 2.91 6.28 24.83 4.11 4.27 24.85 3.51 5.27 2 0 3.89 -999 ? CL CL A 305s >THR^A 60 21.60 1.19 5.39 21.17 -0.74 6.30 21.38 0.22 5.85 2 0 7.28 -999 ? CL CL A 305 >VAL^A 61 18.76 2.71 3.31 18.98 4.59 2.19 18.87 3.65 2.75 3 0 -4.65 -999 ? CL CL A 305s >ILE^A 62 14.79 0.05 3.01 14.51 -1.36 3.22 14.65 -0.65 3.12 3 0 8.20 -999 ? O2 CAC A 313 >ALA^A 63 13.60 3.30 -0.26 14.39 4.56 -0.44 13.99 3.93 -0.35 2 0 6.28 -999 ? C2 CAC A 313 >GLN^A 64 9.17 2.67 -2.61 7.16 3.33 -2.48 8.17 3.00 -2.54 2 0 -3.49 -999 ? C2 CAC A 313s >PHE.A 65 15.37 4.31 -5.77 16.86 5.34 -3.63 16.12 4.82 -4.70 3 0 9.58 -999 ? C2 CAC A 313 >GLU.A 66 11.68 6.52 -11.11 9.60 6.56 -10.92 10.64 6.54 -11.01 2 0 -2.36 -999 ? ZN ZN A 303s >ASN~A 67 14.02 0.88 -12.67 14.89 2.62 -13.50 14.45 1.75 -13.09 2 0 8.15 -999 ? ZN ZN A 303 >LEU~A 68 17.65 -2.18 -10.41 19.13 -3.35 -9.29 18.39 -2.77 -9.85 3 0 13.78 -999 ? ZN ZN A 303 >GLN~A 69 20.79 2.45 -14.09 22.58 1.48 -13.56 21.69 1.97 -13.83 2 0 15.71 -999 ? ZN ZN A 303 >ALA~A 70 17.79 4.61 -10.66 16.34 5.04 -10.74 17.06 4.83 -10.70 2 0 8.84 -999 ? ZN ZN A 303 >ALA~A 71 18.56 3.18 -7.16 18.06 1.87 -6.63 18.31 2.53 -6.90 2 0 12.17 -999 ? ZN ZN A 303 >LYS~A 72 22.18 2.53 -8.14 23.09 -3.13 -10.80 22.64 -0.30 -9.47 2 0 17.83 -999 ? ZN ZN A 303 >ASP~A 73 21.65 6.61 -10.76 21.87 5.79 -12.65 21.76 6.20 -11.70 2 0 14.36 -999 ? ZN ZN A 303 >TRP~A 74 18.76 9.45 -4.73 19.86 8.05 -1.25 19.31 8.75 -2.99 3 0 8.77 -999 ? CL CL A 305 >ALA~A 75 23.53 5.60 -4.32 23.61 4.10 -4.21 23.57 4.85 -4.27 2 0 9.75 -999 ? CL CL A 305 >ALA~A 76 26.46 6.65 -6.52 26.58 6.29 -8.00 26.52 6.47 -7.26 2 0 13.94 -999 ? CL CL A 305 >GLN~A 77 24.30 10.73 -8.26 22.33 10.80 -9.17 23.31 10.76 -8.72 2 0 14.92 -999 ? CL CL A 305 >ASP~A 78 25.71 9.07 -1.28 24.93 9.58 0.62 25.32 9.32 -0.33 2 0 6.31 -999 ? CL CL A 305 >PRO~A 79 25.82 14.29 -0.44 27.27 12.67 -1.05 26.54 13.48 -0.75 3 0 9.71 -999 ? ZN ZN A 301 >TYR~A 80 28.47 9.96 3.42 27.66 10.97 5.91 28.06 10.47 4.66 3 0 5.67 -999 ? CL CL A 307 >VAL~A 81 31.00 8.99 -2.19 30.20 7.80 -3.82 30.60 8.40 -3.00 3 0 -12.12 -999 ? CL CL A 305s >GLU~A 82 33.07 14.53 -4.24 32.37 16.29 -5.09 32.72 15.41 -4.66 2 0 -16.67 -999 ? C13 1PE A 311s >ALA~A 83 33.83 12.87 0.31 32.89 13.15 1.44 33.36 13.01 0.88 2 0 12.04 -999 ? CL CL A 307 >GLY.A 84 35.71 9.61 0.75 35.03 9.76 1.10 35.37 9.69 0.92 1 0 13.55 -999 ? CL CL A 307 >VAL.A 85 33.38 8.09 3.34 32.11 9.08 4.82 32.74 8.58 4.08 3 0 9.29 -999 ? CL CL A 307 >TYR^A 86 29.34 5.60 1.24 26.89 6.10 2.52 28.11 5.85 1.88 3 0 7.10 -999 ? CL CL A 305 >ALA^A 87 34.19 2.46 0.12 34.77 1.36 0.98 34.48 1.91 0.55 2 0 13.90 -999 ? CL CL A 307 >ASP^A 88 31.95 -0.90 -1.70 33.94 -1.29 -2.43 32.95 -1.10 -2.07 2 0 16.22 -999 ? CL CL A 305 >VAL^A 89 27.72 0.28 -2.00 26.27 1.63 -2.91 26.99 0.95 -2.45 3 0 10.66 -999 ? CL CL A 305 >ILE^A 90 25.84 -4.06 -1.63 26.61 -4.52 -1.33 26.22 -4.29 -1.48 3 0 13.31 -999 ? CL CL A 305 >VAL^A 91 22.22 -2.10 -4.10 21.90 -0.15 -5.01 22.06 -1.12 -4.56 3 0 12.24 -999 ? CL CL A 305 >LYS^A 92 19.55 -4.78 -4.39 22.13 -9.97 -1.89 20.84 -7.38 -3.14 2 0 11.11 -999 ? CL CL B 310 >PRO^A 93 16.50 -5.89 -7.34 16.59 -5.00 -5.27 16.55 -5.45 -6.30 3 0 13.00 -999 ? CL CL B 310 >PHE^A 94 13.53 -4.89 0.44 12.53 -5.50 2.96 13.03 -5.19 1.70 3 0 7.85 -999 ? CL CL B 308 >LYS.A 95 10.49 -7.40 -1.88 7.13 -10.96 -4.27 8.81 -9.18 -3.07 2 0 9.36 -999 ? CL CL B 309 >LYS.A 96 8.76 -5.89 1.16 6.19 -2.58 4.65 7.47 -4.24 2.90 2 0 5.78 -999 ? O2 CAC A 313 >VAL.A 97 6.97 -8.80 2.80 7.36 -10.93 2.51 7.16 -9.87 2.65 3 0 4.42 -999 ? CL CL B 309 >PHE.A 98 6.87 -9.19 7.65 6.22 -11.89 8.10 6.55 -10.54 7.88 3 0 5.32 -999 ? CL CL B 309 >HIS.B 0 14.07 -2.85 23.00 13.20 -3.63 24.76 13.63 -3.24 23.88 3 0 -19.60 -999 ? C1 PEG B 312s >MET?B 1 18.09 -0.75 19.45 22.36 -0.37 18.91 20.23 -0.56 19.18 2 0 13.93 -999 ? CL CL A 307 >TYR^B 2 15.58 -0.36 14.99 13.00 0.51 15.42 14.29 0.07 15.20 3 0 13.50 -999 ? CL CL A 306 >TYR^B 3 20.49 -5.14 16.12 21.33 -4.29 18.62 20.91 -4.71 17.37 3 0 11.16 -999 ? C1 PEG B 312 >VAL^B 4 20.06 -4.95 10.22 20.56 -3.53 8.54 20.31 -4.24 9.38 3 0 10.97 -999 ? CL CL B 308 >ILE^B 5 19.44 -9.64 9.82 19.06 -10.66 10.70 19.25 -10.15 10.26 3 0 7.61 -999 ? CL CL B 308 >PHE^B 6 22.82 -7.57 3.65 22.94 -7.04 0.92 22.88 -7.31 2.28 3 0 11.00 -999 ? CL CL B 308 >ALA^B 7 21.57 -12.46 4.46 20.42 -13.34 4.87 21.00 -12.90 4.67 2 0 7.10 -999 ? CL CL B 308 >GLN^B 8 24.93 -14.14 -0.52 24.60 -12.57 -1.98 24.76 -13.35 -1.25 2 0 11.42 -999 ? O4 PEG B 312 >ASP^B 9 20.52 -16.92 -1.41 18.60 -16.56 -0.65 19.56 -16.74 -1.03 2 0 7.08 -999 ? CL CL B 310 >ILE.B 10 23.24 -21.46 -1.01 24.58 -22.12 -0.91 23.91 -21.79 -0.96 3 0 11.46 -999 ? O4 PEG B 312 >PRO.B 11 24.60 -19.43 -5.83 22.74 -20.11 -4.81 23.67 -19.77 -5.32 3 0 14.60 -999 ? CL CL B 310 >ASN.B 12 20.42 -23.48 -7.49 21.29 -22.60 -9.16 20.85 -23.04 -8.32 2 0 16.85 -999 ? CL CL B 310 >THR~B 13 17.86 -22.93 -3.30 19.41 -22.24 -1.96 18.64 -22.58 -2.63 2 0 11.44 -999 ? CL CL B 310 >LEU~B 14 13.76 -21.75 -5.66 13.28 -19.71 -6.34 13.52 -20.73 -6.00 3 0 10.97 -999 ? CL CL B 310 >GLU~B 15 15.04 -27.14 -3.41 16.60 -25.82 -3.70 15.82 -26.48 -3.56 2 0 13.88 -999 ? CL CL B 310 >LYS~B 16 14.27 -25.10 0.23 14.58 -27.01 3.12 14.43 -26.06 1.67 2 0 9.68 -999 ? ZN ZN B 304 >ARG~B 17 14.51 -18.33 -1.30 15.06 -15.90 0.47 14.79 -17.12 -0.41 2 0 -3.61 -999 ? CL CL B 310s >LEU~B 18 8.86 -23.62 -1.49 6.68 -24.17 -1.75 7.77 -23.90 -1.62 3 0 11.88 -999 ? CL CL B 310 >ALA~B 19 9.94 -25.99 1.93 11.15 -26.95 1.94 10.55 -26.47 1.93 2 0 11.52 -999 ? ZN ZN B 304 >VAL~B 20 10.47 -24.03 5.16 12.49 -24.63 5.71 11.48 -24.33 5.44 3 0 8.62 -999 ? ZN ZN B 304 >ARG~B 21 7.31 -19.18 1.19 5.97 -20.30 -1.38 6.64 -19.74 -0.09 2 0 10.16 -999 ? CL CL B 310 >GLU~B 22 3.91 -22.17 5.69 2.98 -20.35 5.17 3.45 -21.26 5.43 2 0 10.35 -999 ? CL CL B 309 >GLN~B 23 8.70 -24.18 9.77 8.29 -25.29 7.92 8.50 -24.74 8.84 2 0 8.50 -999 ? ZN ZN B 304 >HIS~B 24 11.77 -17.25 6.59 12.69 -15.38 6.18 12.23 -16.32 6.38 3 0 3.28 -999 ? ZN ZN B 302s >LEU~B 25 6.36 -16.53 7.28 6.24 -15.77 5.24 6.30 -16.15 6.26 3 0 5.32 -999 ? CL CL B 309 >ALA~B 26 6.34 -17.54 11.68 6.25 -18.99 12.16 6.30 -18.27 11.92 2 0 10.59 -999 ? CL CL B 309 >ARG~B 27 12.55 -18.09 13.90 15.25 -16.65 13.55 13.90 -17.37 13.72 2 0 9.37 -999 ? CL CL B 308 >LEU~B 28 9.08 -12.49 10.11 10.99 -12.16 9.14 10.04 -12.33 9.62 3 0 5.18 -999 ? CL CL B 309 >LYS~B 29 5.16 -12.71 12.47 1.26 -15.97 8.59 3.21 -14.34 10.53 2 0 10.16 -999 ? CL CL B 309 >GLN~B 30 7.17 -14.18 18.22 5.46 -14.21 19.36 6.31 -14.19 18.79 2 0 15.63 -999 ? CL CL B 309 >LEU~B 31 9.79 -9.88 15.03 11.78 -10.48 15.51 10.79 -10.18 15.27 3 0 10.17 -999 ? CL CL B 308 >GLN~B 32 4.16 -7.29 12.58 3.46 -7.62 10.61 3.81 -7.45 11.60 2 0 10.33 -999 ? CL CL B 309 >ALA~B 33 3.29 -9.11 17.07 2.87 -10.55 17.38 3.08 -9.83 17.22 2 0 14.90 -999 ? CL CL B 309 >GLU~B 34 6.76 -9.82 20.52 8.48 -10.92 21.08 7.62 -10.37 20.80 2 0 16.28 -999 ? CL CL B 308 >ASN.B 35 5.40 -3.36 18.41 3.28 -3.68 18.28 4.34 -3.52 18.34 2 0 17.32 -999 ? O2 CAC A 313 >ARG.B 36 10.68 -7.55 19.92 12.72 -9.80 19.82 11.70 -8.68 19.87 2 0 14.37 -999 ? CL CL B 308 >LEU^B 37 9.07 -6.74 12.55 9.82 -7.92 10.89 9.44 -7.33 11.72 3 0 8.67 -999 ? CL CL B 308 >LEU^B 38 11.93 -1.82 11.09 12.47 0.10 10.29 12.20 -0.86 10.69 3 0 10.11 -999 ? O2 CAC A 313 >THR^B 39 10.69 -4.51 7.70 11.48 -3.65 5.83 11.09 -4.08 6.77 2 0 8.33 -999 ? O2 CAC A 313 >ALA^B 40 11.68 -7.85 6.20 11.37 -9.01 7.19 11.53 -8.43 6.70 2 0 3.96 -999 ? CL CL B 308 >GLY^B 41 11.75 -9.68 2.90 12.54 -9.55 3.14 12.14 -9.61 3.02 1 0 -3.88 -999 ? CL CL B 309s >PRO^B 42 11.82 -12.10 -0.68 13.32 -11.08 0.64 12.57 -11.59 -0.02 3 0 -3.70 -999 ? CL CL B 310s >ASN^B 43 17.50 -9.23 -1.99 17.56 -8.09 -0.19 17.53 -8.66 -1.09 2 0 8.09 -999 ? CL CL B 308 >PRO^B 44 12.98 -9.37 -5.46 15.03 -10.26 -5.25 14.00 -9.82 -5.35 3 0 9.18 -999 ? CL CL B 310 >ALA.B 45 17.71 -11.65 -8.32 18.01 -13.13 -8.63 17.86 -12.39 -8.48 2 0 12.47 -999 ? CL CL B 310 >ILE.B 46 15.54 -10.29 -12.33 14.84 -11.35 -12.94 15.19 -10.82 -12.64 3 0 15.85 -999 ? CL CL B 310 >ASP.B 47 15.08 -4.94 -11.66 14.38 -3.13 -10.90 14.73 -4.04 -11.28 2 0 11.08 -999 ? ZN ZN A 303 >ASP.B 48 10.78 -8.54 -11.40 8.75 -9.01 -11.79 9.77 -8.78 -11.60 2 0 14.63 -999 ? ZN ZN A 303 >GLU.B 49 7.03 -7.10 -6.90 6.04 -5.38 -6.16 6.54 -6.24 -6.53 2 0 12.07 -999 ? C2 CAC A 313 >ASN.B 50 6.69 -11.33 -9.11 5.16 -10.77 -7.82 5.93 -11.05 -8.47 2 0 13.34 -999 ? CL CL B 309 >PRO~B 51 11.98 -13.07 -7.59 10.76 -12.66 -9.34 11.37 -12.86 -8.46 3 0 11.33 -999 ? CL CL B 310 >SER~B 52 9.78 -16.42 -10.12 8.17 -17.33 -11.63 8.98 -16.88 -10.88 2 0 -15.43 -999 ? CL CL B 310s >GLU~B 53 12.65 -21.17 -12.94 11.35 -22.27 -14.28 12.00 -21.72 -13.61 2 0 18.91 -999 ? CL CL B 310 >ALA~B 54 15.06 -16.25 -11.15 15.03 -14.81 -11.68 15.04 -15.53 -11.41 2 0 14.55 -999 ? CL CL B 310 >GLY.B 55 14.71 -16.40 -7.41 14.86 -15.73 -7.82 14.78 -16.07 -7.62 1 0 10.53 -999 ? CL CL B 310 >PHE^B 56 14.31 -14.42 -3.67 11.53 -14.35 -4.06 12.92 -14.39 -3.87 3 0 6.57 -999 ? CL CL B 310 >THR^B 57 19.99 -13.42 -3.76 20.40 -11.62 -4.84 20.19 -12.52 -4.30 2 0 10.93 -999 ? CL CL B 310 >GLY^B 58 19.36 -13.08 -0.04 18.65 -12.88 -0.47 19.00 -12.98 -0.25 1 0 7.10 -999 ? CL CL B 310 >SER^B 59 17.09 -11.30 2.44 17.22 -12.60 4.35 17.15 -11.95 3.39 2 0 3.99 -999 ? CL CL B 308s >THR^B 60 17.06 -8.12 4.50 17.74 -6.27 3.55 17.40 -7.20 4.02 2 0 7.41 -999 ? CL CL B 308 >VAL^B 61 15.52 -7.71 7.99 14.85 -9.45 9.15 15.19 -8.58 8.57 3 0 -4.80 -999 ? CL CL B 308s >ILE^B 62 15.55 -3.24 9.71 16.24 -2.03 9.35 15.89 -2.63 9.53 3 0 10.40 -999 ? CL CL B 308 >ALA^B 63 14.23 -5.36 13.76 13.84 -6.85 13.80 14.04 -6.10 13.78 2 0 9.65 -999 ? CL CL B 308 >GLN^B 64 13.48 -2.38 17.76 11.93 -1.34 18.68 12.71 -1.86 18.22 2 0 16.90 -999 ? CL CL B 308 >PHE.B 65 17.22 -8.48 17.88 16.17 -9.84 15.69 16.70 -9.16 16.78 3 0 11.19 -999 ? C1 PEG B 312 >GLU.B 66 16.63 -8.08 24.80 15.43 -6.55 25.64 16.03 -7.32 25.22 2 0 -18.09 -999 ? C1 PEG B 312s >ASN~B 67 22.54 -6.70 23.21 22.14 -8.65 23.93 22.34 -7.67 23.57 2 0 12.71 -999 ? C1 PEG B 312 >LEU~B 68 25.24 -6.64 18.79 26.23 -6.64 16.84 25.73 -6.64 17.82 3 0 7.97 -999 ? O1 PEG B 312 >GLN~B 69 25.54 -12.82 21.35 26.88 -13.26 19.72 26.21 -13.04 20.53 2 0 6.76 -999 ? O1 PEG B 312 >ALA~B 70 20.76 -11.38 20.58 19.79 -10.65 21.49 20.27 -11.02 21.03 2 0 11.11 -999 ? C1 PEG B 312 >ALA~B 71 20.29 -10.20 16.98 20.65 -8.82 16.46 20.47 -9.51 16.72 2 0 8.09 -999 ? C1 PEG B 312 >LYS~B 72 23.06 -12.55 15.81 27.03 -9.57 14.36 25.05 -11.06 15.09 2 0 -3.48 -999 ? O1 PEG B 312s >ASP~B 73 21.44 -15.50 19.28 23.24 -15.58 20.39 22.34 -15.54 19.84 2 0 8.36 -999 ? C1 PEG B 312 >TRP~B 74 14.76 -14.11 16.53 14.47 -13.16 12.72 14.61 -13.64 14.62 3 0 9.22 -999 ? CL CL B 308 >ALA~B 75 19.57 -14.70 12.80 20.58 -13.69 12.30 20.07 -14.19 12.55 2 0 5.45 -999 ? C2 PEG B 312 >ALA~B 76 21.50 -17.94 13.34 22.61 -18.16 14.38 22.06 -18.05 13.86 2 0 6.00 -999 ? C3 PEG B 312 >GLN~B 77 18.39 -19.64 16.80 17.69 -18.70 18.60 18.04 -19.17 17.70 2 0 10.54 -999 ? ZN ZN B 304 >ASP~B 78 16.87 -17.86 9.95 15.14 -17.20 8.90 16.00 -17.53 9.43 2 0 6.36 -999 ? ZN ZN B 302 >PRO~B 79 12.86 -21.27 10.18 15.05 -21.28 9.64 13.96 -21.27 9.91 3 0 6.57 -999 ? ZN ZN B 304 >TYR~B 80 15.15 -19.22 4.72 12.71 -19.06 3.39 13.93 -19.14 4.06 3 0 5.35 -999 ? CL CL B 310 >VAL~B 81 20.16 -21.07 7.89 21.41 -20.00 9.30 20.79 -20.53 8.59 3 0 7.29 -999 ? C4 PEG B 312 >GLU~B 82 17.85 -26.45 10.11 16.17 -26.92 11.31 17.01 -26.69 10.71 2 0 -1.87 -999 ? ZN ZN B 304s >ALA~B 83 17.90 -25.48 5.48 16.55 -24.98 4.93 17.23 -25.23 5.20 2 0 8.27 -999 ? ZN ZN B 304 >GLY.B 84 20.99 -24.23 3.61 20.27 -23.84 3.57 20.63 -24.04 3.59 1 0 11.09 -999 ? O4 PEG B 312 >VAL.B 85 19.27 -21.29 1.90 17.18 -20.68 1.63 18.22 -20.99 1.77 3 0 8.78 -999 ? CL CL B 310 >TYR^B 86 19.96 -17.22 4.85 17.58 -15.73 4.95 18.77 -16.48 4.90 3 0 6.73 -999 ? CL CL B 310 >ALA^B 87 25.24 -18.75 2.73 25.79 -18.34 1.37 25.51 -18.55 2.05 2 0 7.62 -999 ? O4 PEG B 312 >ASP^B 88 27.27 -14.86 3.96 28.42 -13.55 5.17 27.85 -14.20 4.56 2 0 4.66 -999 ? O4 PEG B 312 >VAL^B 89 24.54 -13.45 7.26 22.66 -14.19 8.04 23.60 -13.82 7.65 3 0 -4.10 -999 ? O4 PEG B 312s >ILE^B 90 26.35 -9.00 7.15 27.13 -8.83 6.38 26.74 -8.92 6.76 3 0 6.72 -999 ? C2 PEG B 312 >VAL^B 91 24.34 -8.45 11.38 23.20 -9.72 12.73 23.77 -9.08 12.05 3 0 5.09 -999 ? C1 PEG B 312 >LYS^B 92 25.00 -4.81 12.30 28.64 -2.55 7.65 26.82 -3.68 9.98 2 0 11.01 -999 ? CL CL A 307 >PRO^B 93 25.70 -2.58 16.00 24.06 -2.80 14.47 24.88 -2.69 15.24 3 0 10.62 -999 ? O1 PEG B 312 >PHE^B 94 19.59 0.56 11.28 18.19 2.21 9.54 18.89 1.38 10.41 3 0 7.88 -999 ? CL CL A 305 >LYS.B 95 20.80 3.86 14.18 20.78 8.31 16.72 20.79 6.09 15.45 2 0 9.10 -999 ? CL CL A 306 >LYS.B 96 17.33 4.64 12.77 13.37 4.64 15.16 15.35 4.64 13.96 2 0 11.54 -999 ? CL CL A 306 >VAL.B 97 17.57 8.28 11.68 19.37 9.44 11.22 18.47 8.86 11.45 3 0 4.53 -999 ? CL CL A 306 >PHE.B 98 15.44 9.74 7.52 16.77 12.13 6.97 16.11 10.93 7.25 3 0 5.19 -999 ? CL CL A 306