REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 19-APR-05 1ZEL COMPND HYPOTHETICAL PROTEIN RV2827C; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; SOURCE 3 ORGANISM_TAXID: 83332; SOURCE 4 STRAIN: H37RV; SOURCE 5 GENE: RV2827C; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: ROSETTA(DE3)PLYSS; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PETM11 AUTHOR R.JANOWSKI,S.PANJIKAR,J.MUELLER-DIECKMANN,M.S.WEISS,TB STRUCTURAL AUTHOR 2 GENOMICS CONSORTIUM (TBSGC) HET NA A 401 1 HET NA B 402 1 HET ACT B 601 4 HET ACT B 602 4 HET MPD A 501 8 HET FMT B 701 3 HET FMT B 702 3 HET FMT A 703 3 HET FMT A 704 3 HET FMT B 705 3 HET FMT A 707 3 HET FMT B 708 3 HET FMT B 709 3 HET FMT A 710 3 HET FMT A 711 3 HET FMT A 712 3 HET FMT A 713 3 HET FMT A 714 3 HET FMT B 715 3 HET FMT A 716 3 SITE 1 AC1 4 ARG A 164 ASP A 206 ASP A 210 HOH B 752 SITE 1 AC2 4 HOH A 763 ARG B 164 ASP B 206 ASP B 210 SITE 1 AC3 5 PRO B 83 TYR B 84 SER B 105 GLN B 116 SITE 1 AC4 5 THR A 40 GLY A 43 CYS A 44 GLY A 45 SITE 1 AC5 4 ALA A 170 MET B 0 ALA B 79 SER B 81 SITE 1 AC6 6 THR B 225 TRP B 228 ARG B 251 HIS B 252 SITE 1 AC7 5 PRO B 145 GLY B 222 ARG B 223 PRO B 224 SITE 1 AC8 2 VAL A 141 ARG A 143 SITE 1 AC9 3 TYR A 84 SER A 105 GLN A 116 SITE 1 BC1 5 TRP A 14 HOH A 766 VAL B 141 ARG B 143 SITE 1 BC2 4 PRO A 145 GLY A 222 ARG A 223 HOH A 794 SITE 1 BC3 3 ALA B 249 GLU B 254 SER B 266 SITE 1 BC4 4 THR B 259 ARG B 260 HOH B 813 HOH B 817 SITE 1 BC5 6 THR A 225 TRP A 228 ARG A 251 HIS A 252 SITE 1 BC6 2 PRO A 127 ARG A 190 SITE 1 BC7 5 ASP A 118 GLY A 119 SER A 212 ARG A 215 SITE 1 BC8 5 ARG A 17 GLU A 41 ALA A 42 HOH A 768 SITE 1 BC9 3 GLY A 111 HIS A 203 SER B 20 SITE 1 CC1 2 ARG B 88 HOH B 787 SITE 1 CC2 5 VAL A 66 LYS A 67 PRO A 132 ASP A 133 >ALA.A -1 16.80 -16.97 27.17 18.20 -16.73 27.71 17.50 -16.85 27.44 2 0 7.80 -999 ? O1 FMT A 704 >MET^A 0 15.70 -19.99 29.22 19.43 -20.56 30.96 17.56 -20.27 30.09 2 0 12.39 -999 ? O1 FMT A 704 >VAL^A 1 12.60 -21.74 30.46 10.79 -22.08 29.32 11.69 -21.91 29.89 3 0 13.98 -999 ? O1 FMT A 704 >VAL^A 2 13.44 -23.30 33.85 14.94 -22.27 35.11 14.19 -22.78 34.48 3 0 17.06 -999 ? O1 FMT A 704 >SER.A 3 11.77 -26.15 35.72 11.32 -28.28 36.68 11.55 -27.21 36.20 2 0 21.23 -999 ? O2 FMT A 713 >PRO.A 4 8.51 -25.26 38.50 10.73 -25.08 38.47 9.62 -25.17 38.49 3 0 20.85 -999 ? O1 FMT A 716 >ALA.A 5 11.56 -28.36 40.45 10.74 -29.56 40.09 11.15 -28.96 40.27 2 0 22.03 -999 ? O2 FMT A 713 >GLY.A 6 15.20 -28.44 39.38 14.55 -28.83 39.00 14.88 -28.63 39.19 1 0 23.96 -999 ? O1 FMT A 704 >ALA.A 7 16.67 -31.24 37.25 18.18 -31.40 36.92 17.42 -31.32 37.08 2 0 22.49 -999 ? O2 MPD A 501 >ASP.A 8 16.61 -34.47 40.73 16.32 -36.47 41.41 16.47 -35.47 41.07 2 0 22.58 -999 ? O2 FMT A 713 >ARG.A 9 11.02 -31.76 36.50 13.23 -31.58 34.38 12.12 -31.67 35.44 2 0 18.90 -999 ? O2 FMT A 713 >ARG.A 10 8.95 -36.62 44.42 9.20 -36.22 47.45 9.07 -36.42 45.93 2 0 23.95 -999 ? O2 FMT A 713 >ILE.A 11 7.95 -39.62 36.96 8.36 -39.76 35.60 8.15 -39.69 36.28 3 0 12.87 -999 ? O2 FMT A 713 >PRO~A 12 3.46 -37.67 39.81 4.61 -39.55 39.44 4.03 -38.61 39.63 3 0 14.72 -999 ? O2 FMT A 713 >THR~A 13 3.01 -43.36 38.39 3.21 -45.32 39.27 3.11 -44.34 38.83 2 0 13.28 -999 ? O1 FMT A 713 >TRP~A 14 -0.39 -39.20 39.12 -0.71 -36.65 36.14 -0.55 -37.92 37.63 3 0 -13.09 -999 ? O2 FMT A 713s >ALA~A 15 1.99 -39.70 34.69 2.46 -38.35 35.26 2.22 -39.03 34.98 2 0 10.71 -999 ? O2 FMT A 713 >SER~A 16 4.68 -42.27 33.80 6.03 -44.25 34.04 5.36 -43.26 33.92 2 0 9.18 -999 ? O2 FMT A 713 >ARG~A 17 1.61 -46.24 29.42 2.20 -48.76 31.01 1.91 -47.50 30.21 2 0 -6.05 -999 ? O1 FMT A 713s >VAL~A 18 2.64 -39.32 29.64 0.96 -38.07 30.21 1.80 -38.70 29.92 3 0 6.39 -999 ? O2 FMT A 713 >VAL~A 19 6.11 -38.16 30.63 6.98 -37.40 32.50 6.55 -37.78 31.56 3 0 9.61 -999 ? O2 FMT A 713 >SER~A 20 7.80 -41.09 28.82 8.39 -42.92 30.29 8.09 -42.01 29.56 2 0 8.17 -999 ? O2 FMT A 713 >GLY~A 21 5.88 -40.29 25.64 6.33 -39.76 26.09 6.10 -40.03 25.87 1 0 5.69 -999 ? O2 FMT A 713 >LEU~A 22 6.40 -35.62 26.85 4.61 -34.35 26.76 5.50 -34.98 26.81 3 0 9.74 -999 ? O2 FMT A 713 >ALA~A 23 10.45 -37.69 26.56 10.86 -38.53 27.73 10.66 -38.11 27.15 2 0 10.92 -999 ? O2 FMT A 713 >ARG~A 24 9.38 -43.72 23.32 6.71 -43.90 24.83 8.04 -43.81 24.08 2 0 5.43 -999 ? O2 FMT A 713 >ASP~A 25 7.18 -37.34 21.10 6.27 -39.21 20.78 6.73 -38.28 20.94 2 0 8.53 -999 ? O2 FMT A 713 >ARG~A 26 12.90 -34.64 24.21 15.33 -35.32 25.93 14.11 -34.98 25.07 2 0 15.78 -999 ? O2 MPD A 501 >PRO.A 27 6.09 -32.44 22.58 7.89 -32.30 21.25 6.99 -32.37 21.91 3 0 13.39 -999 ? O2 FMT A 713 >VAL.A 28 8.81 -28.13 20.60 9.56 -26.88 18.98 9.19 -27.51 19.79 3 0 12.23 -999 ? C1 MPD A 501 >VAL.A 29 5.64 -26.93 22.33 4.85 -24.94 21.92 5.25 -25.94 22.13 3 0 12.84 -999 ? O1 FMT A 716 >VAL^A 30 2.96 -28.99 24.11 3.28 -30.51 25.69 3.12 -29.75 24.90 3 0 14.21 -999 ? O2 FMT A 713 >THR^A 31 -0.61 -27.88 23.39 -1.04 -28.16 21.28 -0.83 -28.02 22.34 2 0 12.42 -999 ? O1 FMT A 716 >LYS~A 32 -3.47 -28.63 25.77 -8.37 -27.09 29.26 -5.92 -27.86 27.51 2 0 13.07 -999 ? O1 FMT A 716 >GLU~A 33 -6.41 -29.35 21.57 -5.71 -27.31 21.76 -6.06 -28.33 21.66 2 0 11.69 -999 ? O1 FMT A 716 >ASP~A 34 -0.32 -32.16 22.33 1.33 -33.55 22.22 0.50 -32.85 22.27 2 0 10.97 -999 ? O2 FMT A 713 >LEU~A 35 -1.30 -32.33 27.57 -0.38 -32.87 29.45 -0.84 -32.60 28.51 3 0 11.69 -999 ? O2 FMT A 713 >THR~A 36 -5.24 -34.37 26.58 -7.16 -33.29 26.51 -6.20 -33.83 26.55 2 0 13.59 -999 ? O2 FMT A 713 >GLN~A 37 -4.00 -37.93 21.55 -5.57 -39.36 21.38 -4.78 -38.65 21.46 2 0 9.09 -999 ? C FMT A 713 >ARG~A 38 1.74 -36.36 24.91 3.82 -37.31 22.82 2.78 -36.83 23.87 2 0 7.67 -999 ? O2 FMT A 713 >LEU~A 39 -4.25 -37.62 29.66 -3.50 -36.31 31.14 -3.88 -36.96 30.40 3 0 9.67 -999 ? O2 FMT A 713 >THR~A 40 -6.15 -40.77 27.18 -7.91 -40.26 25.99 -7.03 -40.51 26.59 2 0 -9.43 -999 ? C FMT A 713s >GLU~A 41 -2.96 -41.95 23.17 -1.45 -41.36 21.80 -2.21 -41.65 22.49 2 0 -5.43 -999 ? C FMT A 713s >ALA~A 42 -1.86 -43.61 28.80 -1.14 -42.54 29.62 -1.50 -43.07 29.21 2 0 -4.54 -999 ? O2 FMT A 713s >GLY.A 43 -5.16 -44.96 30.17 -4.77 -44.23 30.40 -4.96 -44.59 30.29 1 0 -6.49 -999 ? O1 FMT A 713s >CYH.A 44 -5.16 -41.94 32.46 -4.20 -39.86 33.93 -4.68 -40.90 33.19 2 0 -10.36 -999 ? O1 FMT A 713s >GLY.A 45 -8.65 -40.68 33.22 -8.03 -40.34 33.63 -8.34 -40.51 33.43 1 0 -12.09 -999 ? O1 FMT A 713s >ARG.A 46 -5.71 -36.46 37.59 -3.62 -35.35 39.52 -4.66 -35.90 38.55 2 0 16.64 -999 ? O2 FMT A 713 >ASP~A 47 -9.74 -33.25 35.08 -10.07 -31.33 34.29 -9.91 -32.29 34.69 2 0 18.85 -999 ? O2 FMT A 713 >PRO~A 48 -8.20 -33.17 29.92 -7.22 -32.88 31.90 -7.71 -33.02 30.91 3 0 14.94 -999 ? O2 FMT A 713 >ASP~A 49 -7.78 -28.36 33.78 -8.37 -27.28 32.08 -8.07 -27.82 32.93 2 0 14.50 -999 ? O1 FMT A 716 >SER~A 50 -5.89 -31.12 36.76 -6.31 -32.64 38.57 -6.10 -31.88 37.66 2 0 18.44 -999 ? O2 FMT A 713 >ALA~A 51 -3.17 -33.24 35.12 -3.38 -34.09 33.86 -3.27 -33.67 34.49 2 0 13.33 -999 ? O2 FMT A 713 >ILE~A 52 -2.04 -29.15 32.65 -2.15 -28.65 31.41 -2.09 -28.90 32.03 3 0 14.78 -999 ? O1 FMT A 716 >ARG~A 53 -4.59 -26.43 38.71 -7.31 -27.69 38.05 -5.95 -27.06 38.38 2 0 18.35 -999 ? O1 FMT A 716 >GLU~A 54 0.42 -33.60 39.72 0.83 -33.23 41.78 0.63 -33.41 40.75 2 0 18.92 -999 ? O2 FMT A 713 >LEU~A 55 2.30 -32.02 34.56 2.31 -34.13 33.85 2.30 -33.07 34.21 3 0 13.48 -999 ? O2 FMT A 713 >ARG~A 56 1.77 -24.23 36.22 1.24 -21.23 35.67 1.50 -22.73 35.95 2 0 13.00 -999 ? O1 FMT A 716 >ARG~A 57 1.87 -29.08 43.41 3.07 -31.84 44.11 2.47 -30.46 43.76 2 0 21.68 -999 ? O2 FMT A 713 >ILE~A 58 5.76 -32.41 40.02 4.81 -33.55 40.00 5.29 -32.98 40.01 3 0 18.04 -999 ? O2 FMT A 713 >GLY.A 59 8.06 -29.20 37.09 7.63 -29.77 36.77 7.85 -29.48 36.93 1 0 19.45 -999 ? O2 FMT A 713 >TRP.A 60 7.24 -34.16 35.81 10.59 -35.38 34.07 8.92 -34.77 34.94 3 0 14.69 -999 ? O2 FMT A 713 >LEU^A 61 3.90 -28.85 31.87 3.15 -30.34 30.44 3.52 -29.60 31.15 3 0 15.23 -999 ? O2 FMT A 713 >VAL^A 62 6.08 -24.79 32.19 7.98 -23.85 32.77 7.03 -24.32 32.48 3 0 15.13 -999 ? O1 FMT A 716 >GLN^A 63 1.05 -21.34 31.17 -0.50 -20.58 32.42 0.28 -20.96 31.79 2 0 9.43 -999 ? O1 FMT A 716 >LEU.A 64 4.40 -21.19 26.54 6.35 -22.10 26.06 5.37 -21.65 26.30 3 0 10.04 -999 ? O1 FMT A 716 >PRO.A 65 5.00 -16.50 26.67 3.09 -17.62 27.10 4.04 -17.06 26.89 3 0 7.39 -999 ? O2 FMT A 716 >VAL.A 66 0.08 -18.18 24.58 0.06 -17.93 22.40 0.07 -18.06 23.49 3 0 -3.57 -999 ? O1 FMT A 716s >LYS.A 67 -3.06 -19.75 26.06 -9.13 -18.94 27.69 -6.10 -19.34 26.88 2 0 -7.54 -999 ? O1 FMT A 716s >GLY.A 68 -3.15 -23.53 25.86 -2.42 -23.15 25.83 -2.78 -23.34 25.85 1 0 7.41 -999 ? O1 FMT A 716 >THR^A 69 0.61 -24.07 25.40 0.98 -22.46 24.00 0.79 -23.26 24.70 2 0 7.31 -999 ? O1 FMT A 716 >TRP^A 70 1.81 -25.58 30.68 -1.71 -25.85 28.94 0.05 -25.71 29.81 3 0 11.28 -999 ? O1 FMT A 716 >ALA^A 71 7.02 -26.30 27.37 8.20 -25.30 27.55 7.61 -25.80 27.46 2 0 14.65 -999 ? O1 FMT A 716 >PHE^A 72 8.28 -32.38 28.06 9.16 -34.78 29.19 8.72 -33.58 28.63 3 0 12.81 -999 ? O2 FMT A 713 >ILE.A 73 11.58 -29.17 31.63 11.98 -27.85 31.29 11.78 -28.51 31.46 3 0 18.73 -999 ? O2 MPD A 501 >PRO.A 74 14.26 -31.81 27.76 12.80 -32.46 29.34 13.53 -32.13 28.55 3 0 16.65 -999 ? O2 MPD A 501 >PRO.A 75 12.74 -37.23 30.78 13.96 -35.40 31.16 13.35 -36.31 30.97 3 0 14.90 -999 ? O2 FMT A 713 >GLY.A 76 17.84 -34.88 32.88 17.33 -34.30 32.71 17.58 -34.59 32.79 1 0 19.87 -999 ? O2 FMT A 713 >GLU.A 77 18.01 -31.56 29.68 20.11 -31.12 29.76 19.06 -31.34 29.72 2 0 15.52 -999 ? O2 MPD A 501 >ALA.A 78 16.87 -28.28 34.47 17.97 -27.67 35.40 17.42 -27.97 34.94 2 0 20.16 -999 ? O1 FMT A 704 >ALA^A 79 15.89 -25.86 31.67 16.61 -24.56 32.03 16.25 -25.21 31.85 2 0 15.68 -999 ? O1 FMT A 704 >ILE^A 80 14.02 -25.19 27.34 12.94 -25.73 26.53 13.48 -25.46 26.93 3 0 13.64 -999 ? O2 MPD A 501 >SER.A 81 17.74 -22.81 26.20 19.67 -23.66 24.99 18.70 -23.24 25.60 2 0 9.57 -999 ? O2 MPD A 501 >ASP.A 82 14.55 -22.41 23.01 13.50 -21.89 21.24 14.03 -22.15 22.13 2 0 9.10 -999 ? O1 FMT A 704 >PRO.A 83 16.62 -17.39 21.88 15.13 -18.29 23.29 15.87 -17.84 22.59 3 0 4.93 -999 ? O1 FMT A 704 >TYR~A 84 13.52 -17.18 18.98 15.61 -15.54 18.10 14.56 -16.36 18.54 3 0 -4.50 -999 ? O2 FMT A 704s >LEU~A 85 9.95 -21.03 24.10 10.19 -23.21 24.22 10.07 -22.12 24.16 3 0 12.09 -999 ? O1 FMT A 704 >PRO~A 86 8.64 -16.27 24.63 7.70 -17.83 23.28 8.17 -17.05 23.96 3 0 10.90 -999 ? C FMT A 704 >LEU~A 87 7.95 -16.52 18.51 8.10 -14.37 18.23 8.02 -15.45 18.37 3 0 9.70 -999 ? O2 FMT A 704 >ARG~A 88 10.38 -22.70 18.83 12.94 -21.74 17.40 11.66 -22.22 18.11 2 0 7.86 -999 ? CM MPD A 501 >SER~A 89 4.03 -21.14 21.32 3.63 -19.44 23.04 3.83 -20.29 22.18 2 0 7.38 -999 ? O1 FMT A 716 >TRP~A 90 0.20 -16.79 17.79 1.42 -13.22 16.68 0.81 -15.01 17.24 3 0 8.15 -999 ? O1 FMT A 716 >LEU~A 91 4.16 -21.14 15.35 5.18 -19.91 13.92 4.67 -20.53 14.63 3 0 13.06 -999 ? O1 FMT A 716 >ALA~A 92 1.62 -23.87 17.97 2.12 -24.24 19.35 1.87 -24.06 18.66 2 0 10.68 -999 ? O1 FMT A 716 >ARG~A 93 -2.48 -22.89 21.13 -4.89 -24.62 21.72 -3.69 -23.75 21.43 2 0 8.98 -999 ? O1 FMT A 716 >ASP~A 94 -2.18 -18.87 15.17 -2.91 -17.91 13.41 -2.54 -18.39 14.29 2 0 11.10 -999 ? O1 FMT A 716 >GLN.A 95 1.06 -23.21 10.22 0.72 -25.06 9.11 0.89 -24.13 9.66 2 0 17.99 -999 ? O1 FMT A 716 >ASN.A 96 -1.92 -18.17 9.53 -2.37 -19.92 8.39 -2.15 -19.04 8.96 2 0 16.28 -999 ? O2 FMT A 711 >ALA.A 97 0.69 -16.02 13.09 1.71 -16.42 14.17 1.20 -16.22 13.63 2 0 11.20 -999 ? O1 FMT A 716 >GLY.A 98 2.45 -14.09 10.31 2.80 -14.12 11.01 2.62 -14.11 10.66 1 0 11.90 -999 ? O2 FMT A 711 >PHE.A 99 5.90 -14.04 14.35 6.64 -16.61 15.20 6.27 -15.33 14.77 3 0 12.14 -999 ? O2 FMT A 704 >MET^A 100 8.90 -12.25 11.33 8.66 -11.53 7.20 8.78 -11.89 9.27 2 0 14.81 -999 ? O2 FMT A 704 >LEU^A 101 13.04 -12.79 13.85 13.10 -14.29 15.44 13.07 -13.54 14.65 3 0 6.22 -999 ? O2 FMT A 704 >ALA~A 102 12.99 -8.16 13.17 11.79 -7.19 13.11 12.39 -7.68 13.14 2 0 9.95 -999 ? O2 FMT A 704 >GLY~A 103 15.39 -5.51 14.44 15.53 -6.29 14.26 15.46 -5.90 14.35 1 0 8.94 -999 ? O2 FMT A 704 >ALA~A 104 18.09 -6.88 16.75 18.21 -6.53 18.23 18.15 -6.70 17.49 2 0 6.45 -999 ? O2 FMT A 704 >SER~A 105 17.08 -10.54 16.34 15.59 -11.16 18.13 16.33 -10.85 17.23 2 0 -2.63 -999 ? O2 FMT A 704s >ALA~A 106 17.25 -10.40 12.55 16.39 -9.54 11.67 16.82 -9.97 12.11 2 0 8.22 -999 ? O2 FMT A 704 >ALA~A 107 20.56 -8.46 12.75 20.76 -7.08 13.44 20.66 -7.77 13.09 2 0 8.80 -999 ? O2 FMT A 704 >TRP~A 108 21.21 -13.77 17.47 24.95 -13.57 18.66 23.08 -13.67 18.07 3 0 5.17 -999 ? O1 FMT A 704 >HIS~A 109 19.53 -15.33 14.26 19.02 -16.20 16.11 19.27 -15.77 15.18 3 0 5.27 -999 ? O2 FMT A 704 >LEU~A 110 21.67 -10.98 9.24 20.02 -10.96 7.79 20.84 -10.97 8.52 3 0 8.49 -999 ? NA NA A 401 >GLY~A 111 25.67 -11.56 11.65 25.22 -10.91 11.57 25.44 -11.23 11.61 1 0 -5.19 -999 ? O1 FMT A 714s >TYR.A 112 24.46 -7.38 9.95 23.97 -8.36 7.39 24.21 -7.87 8.67 3 0 5.82 -999 ? NA NA A 401 >LEU.A 113 24.62 -7.86 16.72 22.90 -6.50 16.75 23.76 -7.18 16.73 3 0 6.87 -999 ? O1 FMT A 714 >ASP.A 114 29.60 -7.04 18.97 30.68 -5.91 17.55 30.14 -6.48 18.26 2 0 4.75 -999 ? C FMT A 714 >ARG.A 115 29.08 -8.79 22.80 29.62 -11.67 23.65 29.35 -10.23 23.23 2 0 10.18 -999 ? C FMT A 714 >GLN.A 116 21.98 -13.53 21.86 21.63 -15.46 22.67 21.80 -14.50 22.26 2 0 -4.12 -999 ? O1 FMT A 704s >PRO.A 117 19.81 -9.83 19.97 21.16 -9.76 21.76 20.48 -9.79 20.87 3 0 4.55 -999 ? C FMT A 704 >ASP.A 118 19.21 -10.15 26.46 20.20 -8.43 27.28 19.70 -9.29 26.87 2 0 -8.96 -999 ? C FMT A 704s >GLY.A 119 15.16 -8.50 26.20 15.16 -9.19 25.72 15.16 -8.84 25.96 1 0 -8.12 -999 ? C FMT A 704s >ARG.A 120 9.01 -6.58 25.99 7.72 -4.22 24.54 8.36 -5.40 25.26 2 0 8.60 -999 ? C FMT A 703 >ILE^A 121 11.44 -11.78 20.74 11.39 -12.99 20.78 11.42 -12.39 20.76 3 0 6.16 -999 ? O2 FMT A 704 >PRO^A 122 14.02 -7.94 18.06 11.91 -8.25 18.74 12.97 -8.09 18.40 3 0 6.51 -999 ? O2 FMT A 704 >ILE^A 123 8.13 -9.96 15.88 7.29 -10.73 16.76 7.71 -10.35 16.32 3 0 9.02 -999 ? C FMT A 703 >TRP^A 124 6.78 -5.28 10.02 5.01 -7.91 7.68 5.89 -6.60 8.85 3 0 10.29 -999 ? O2 FMT A 703 >LEU.A 125 2.84 -7.96 13.38 2.24 -9.64 14.62 2.54 -8.80 14.00 3 0 6.49 -999 ? O2 FMT A 703 >PRO.A 126 1.13 -9.27 8.83 1.93 -7.37 9.65 1.53 -8.32 9.24 3 0 7.95 -999 ? O2 FMT A 711 >PRO.A 127 -0.22 -3.22 7.83 -0.54 -4.62 9.59 -0.38 -3.92 8.71 3 0 -6.18 -999 ? O2 FMT A 711s >ALA.A 128 -3.93 -6.66 9.94 -4.44 -7.37 8.67 -4.18 -7.02 9.31 2 0 5.81 -999 ? O2 FMT A 711 >LYS.A 129 -2.48 -9.07 12.58 -2.72 -13.92 13.02 -2.60 -11.50 12.80 2 0 9.41 -999 ? O2 FMT A 711 >ARG.A 130 -6.68 -9.35 17.52 -9.29 -10.75 18.33 -7.99 -10.05 17.92 2 0 7.93 -999 ? O1 FMT A 711 >LEU.A 131 0.50 -8.82 19.52 2.41 -9.34 20.43 1.45 -9.08 19.97 3 0 4.40 -999 ? O1 FMT A 703 >PRO~A 132 -1.10 -13.99 20.11 -1.66 -11.93 20.87 -1.38 -12.96 20.49 3 0 -4.71 -999 ? O2 FMT A 716s >ASP~A 133 -3.54 -10.10 25.58 -4.85 -8.72 24.62 -4.20 -9.41 25.10 2 0 -5.97 -999 ? O2 FMT A 716s >GLY~A 134 -0.15 -12.90 26.68 0.05 -12.43 26.05 -0.05 -12.67 26.36 1 0 -3.20 -999 ? O2 FMT A 716s >LEU~A 135 2.75 -12.43 22.90 3.71 -14.15 21.99 3.23 -13.29 22.44 3 0 6.28 -999 ? O2 FMT A 716 >ALA~A 136 3.13 -8.28 25.01 2.03 -7.35 25.51 2.58 -7.82 25.26 2 0 7.27 -999 ? O1 FMT A 703 >SER.A 137 5.66 -8.81 27.86 4.40 -8.86 29.96 5.03 -8.84 28.91 2 0 10.06 -999 ? O2 FMT A 716 >TYR.A 138 6.89 -13.04 26.88 6.23 -13.99 29.41 6.56 -13.52 28.15 3 0 9.62 -999 ? O2 FMT A 716 >VAL^A 139 7.90 -9.29 22.22 6.46 -10.63 21.16 7.18 -9.96 21.69 3 0 8.61 -999 ? C FMT A 703 >SER^A 140 8.17 -5.79 20.82 10.43 -5.22 20.27 9.30 -5.50 20.54 2 0 9.18 -999 ? C FMT A 703 >VAL^A 141 6.32 -5.19 17.56 4.35 -6.12 17.23 5.33 -5.65 17.39 3 0 -4.26 -999 ? O2 FMT A 703s >VAL^A 142 7.45 -2.96 14.71 9.21 -2.72 13.39 8.33 -2.84 14.05 3 0 7.66 -999 ? O2 FMT A 703 >ARG.A 143 1.79 -3.44 13.86 0.02 -5.72 14.81 0.91 -4.58 14.33 2 0 -3.91 -999 ? C FMT A 711s >ILE.A 144 7.23 -0.96 8.57 8.51 -0.41 8.26 7.87 -0.68 8.42 3 0 5.03 -999 ? O1 FMT A 707 >PRO.A 145 2.77 0.94 6.28 3.42 -1.09 6.95 3.10 -0.08 6.61 3 0 -4.09 -999 ? O2 FMT A 707s >TRP.A 146 7.61 -2.83 3.56 10.01 -3.53 6.60 8.81 -3.18 5.08 3 0 7.70 -999 ? O1 FMT A 707 >ASN.A 147 2.66 -5.96 0.38 1.49 -7.47 -0.58 2.08 -6.72 -0.10 2 0 13.23 -999 ? O2 FMT A 707 >ALA.A 148 2.15 -9.16 4.00 0.99 -9.36 4.97 1.57 -9.26 4.48 2 0 11.11 -999 ? O2 FMT A 711 >ALA.A 149 1.67 -11.02 0.69 0.70 -10.60 -0.40 1.18 -10.81 0.14 2 0 15.79 -999 ? O1 FMT A 712 >ASP~A 150 5.46 -9.10 -1.32 7.10 -9.28 -2.67 6.28 -9.19 -2.00 2 0 8.90 -999 ? O1 FMT A 712 >THR~A 151 7.28 -12.18 2.23 5.95 -13.64 3.21 6.62 -12.91 2.72 2 0 13.94 -999 ? O1 FMT A 712 >ALA~A 152 9.85 -13.05 -0.48 9.52 -13.48 -1.93 9.68 -13.26 -1.20 2 0 8.55 -999 ? O1 FMT A 712 >LEU~A 153 9.70 -8.23 -0.75 10.38 -6.30 -1.63 10.04 -7.26 -1.19 3 0 7.13 -999 ? O1 FMT A 712 >LEU~A 154 9.75 -9.40 4.39 8.45 -7.69 4.80 9.10 -8.55 4.59 3 0 12.05 -999 ? O1 FMT A 712 >ALA~A 155 12.93 -12.52 3.89 12.32 -13.89 3.53 12.62 -13.21 3.71 2 0 11.05 -999 ? O1 FMT A 712 >PRO.A 156 16.90 -14.27 4.62 15.99 -12.74 3.29 16.45 -13.50 3.95 3 0 10.83 -999 ? O1 FMT A 712 >ARG~A 157 18.21 -10.78 -2.90 21.20 -10.51 -2.19 19.70 -10.64 -2.55 2 0 6.03 -999 ? O2 FMT A 712 >PRO~A 158 15.82 -17.88 -1.27 17.73 -16.87 -0.64 16.77 -17.38 -0.95 3 0 9.86 -999 ? C FMT A 712 >ALA~A 159 21.16 -16.85 -2.75 21.22 -16.20 -4.13 21.19 -16.53 -3.44 2 0 8.86 -999 ? C FMT A 712 >LEU~A 160 21.69 -13.17 0.46 22.64 -11.73 1.86 22.17 -12.45 1.16 3 0 7.44 -999 ? NA NA A 401 >LEU~A 161 20.67 -17.86 3.01 19.19 -16.99 4.39 19.93 -17.43 3.70 3 0 9.81 -999 ? C5 MPD A 501 >VAL~A 162 24.04 -19.56 0.54 23.59 -20.91 -1.14 23.81 -20.23 -0.30 3 0 12.41 -999 ? C5 MPD A 501 >ARG~A 163 29.13 -15.41 -1.43 31.46 -14.43 0.36 30.29 -14.92 -0.54 2 0 7.65 -999 ? NA NA A 401 >ARG~A 164 26.62 -12.97 3.78 27.99 -11.28 5.94 27.31 -12.13 4.86 2 0 -2.89 -999 ? NA NA A 401s >ARG.A 165 29.67 -20.13 3.10 30.60 -19.31 0.28 30.14 -19.72 1.69 2 0 11.47 -999 ? NA NA A 401 >LEU.A 166 22.93 -18.21 6.68 23.73 -16.64 8.03 23.33 -17.43 7.36 3 0 7.41 -999 ? C5 MPD A 501 >ASP.A 167 20.89 -23.30 7.73 19.74 -24.97 7.19 20.32 -24.13 7.46 2 0 4.87 -999 ? C5 MPD A 501 >LEU.A 168 18.13 -22.68 2.76 18.89 -22.25 0.75 18.51 -22.47 1.76 3 0 10.15 -999 ? C5 MPD A 501 >VAL.A 169 15.84 -22.78 6.66 14.33 -24.33 6.29 15.08 -23.55 6.47 3 0 8.00 -999 ? C5 MPD A 501 >ALA.A 170 17.45 -22.70 10.12 17.92 -24.02 10.65 17.69 -23.36 10.38 2 0 -3.57 -999 ? C5 MPD A 501s >TRP.A 171 17.81 -18.30 7.49 17.78 -14.62 8.87 17.79 -16.46 8.18 3 0 8.33 -999 ? C5 MPD A 501 >ALA.A 172 17.18 -17.81 12.49 16.25 -16.66 12.02 16.71 -17.24 12.25 2 0 8.02 -999 ? CM MPD A 501 >THR.A 173 16.57 -21.10 14.40 16.43 -19.91 16.20 16.50 -20.50 15.30 2 0 5.42 -999 ? CM MPD A 501 >GLY.A 174 13.67 -22.02 12.16 13.68 -21.27 12.38 13.67 -21.65 12.27 1 0 6.60 -999 ? CM MPD A 501 >LEU.A 175 11.43 -18.06 13.74 10.45 -18.60 15.56 10.94 -18.33 14.65 3 0 9.53 -999 ? O2 FMT A 704 >PRO.A 176 8.49 -17.11 10.01 10.72 -16.91 10.20 9.60 -17.01 10.10 3 0 12.59 -999 ? O2 FMT A 704 >ALA.A 177 13.10 -13.41 9.87 14.43 -13.85 10.51 13.76 -13.63 10.19 2 0 9.14 -999 ? O2 FMT A 704 >LEU.A 178 13.66 -8.77 8.64 11.80 -7.64 8.83 12.73 -8.20 8.73 3 0 12.29 -999 ? O2 FMT A 704 >GLY~A 179 16.55 -10.11 5.54 16.23 -9.44 5.95 16.39 -9.78 5.75 1 0 11.34 -999 ? O1 FMT A 712 >PRO~A 180 20.27 -8.71 3.76 18.80 -7.98 5.30 19.54 -8.34 4.53 3 0 8.40 -999 ? NA NA A 401 >GLU~A 181 17.80 -5.67 0.74 18.19 -7.72 0.42 17.99 -6.70 0.58 2 0 6.52 -999 ? C FMT A 712 >ALA~A 182 14.06 -5.23 5.33 13.07 -6.38 5.48 13.56 -5.81 5.41 2 0 11.59 -999 ? O1 FMT A 712 >LEU~A 183 17.44 -5.65 8.79 18.49 -5.49 10.67 17.97 -5.57 9.73 3 0 11.81 -999 ? NA NA A 401 >LEU~A 184 18.85 -1.70 5.68 19.94 -0.09 4.70 19.40 -0.89 5.19 3 0 11.73 -999 ? NA NA A 401 >VAL~A 185 14.64 -0.22 5.85 13.44 -0.21 4.06 14.04 -0.21 4.96 3 0 9.18 -999 ? O1 FMT A 707 >GLN~A 186 12.53 -2.17 11.42 13.17 -3.61 12.83 12.85 -2.89 12.13 2 0 11.85 -999 ? O1 FMT A 707 >ILE~A 187 17.25 0.17 11.58 18.29 -0.85 11.40 17.77 -0.34 11.49 3 0 13.28 -999 ? O1 FMT A 707 >ALA~A 188 16.03 3.78 8.70 16.36 3.70 7.20 16.19 3.74 7.95 2 0 10.37 -999 ? O1 FMT A 707 >THR~A 189 12.23 4.16 8.85 10.58 3.27 7.74 11.41 3.72 8.30 2 0 4.69 -999 ? O1 FMT A 707 >ARG~A 190 8.31 2.73 12.88 5.41 2.15 12.08 6.86 2.44 12.48 2 0 -5.43 -999 ? O1 FMT A 707s >PRO~A 191 15.77 6.11 12.91 14.84 4.31 13.90 15.31 5.21 13.40 3 0 11.45 -999 ? O1 FMT A 707 >ALA~A 192 13.81 4.04 17.75 12.76 5.07 18.28 13.28 4.56 18.01 2 0 13.29 -999 ? O1 FMT A 707 >SER~A 193 12.48 0.55 16.98 12.56 -0.02 14.63 12.52 0.27 15.81 2 0 10.81 -999 ? O1 FMT A 707 >PHE~A 194 18.02 -1.58 15.71 20.27 -3.27 15.54 19.15 -2.43 15.62 3 0 11.15 -999 ? O2 FMT A 704 >GLY.A 195 17.94 -1.10 20.34 18.36 -1.18 19.68 18.15 -1.14 20.01 1 0 11.84 -999 ? O2 FMT A 704 >PRO~A 196 20.90 -4.23 19.32 20.89 -2.06 19.97 20.90 -3.14 19.65 3 0 10.36 -999 ? O2 FMT A 704 >TRP~A 197 19.79 2.35 17.39 20.13 2.58 13.48 19.96 2.46 15.43 3 0 14.96 -999 ? O1 FMT A 714 >ALA~A 198 26.31 0.78 19.14 26.70 1.14 20.59 26.50 0.96 19.87 2 0 12.52 -999 ? O1 FMT A 714 >ASP~A 199 25.73 -4.05 19.22 26.30 -4.34 21.22 26.01 -4.19 20.22 2 0 9.47 -999 ? O1 FMT A 714 >LEU~A 200 23.93 -2.20 14.51 22.98 -2.50 12.57 23.46 -2.35 13.54 3 0 8.93 -999 ? O1 FMT A 714 >VAL~A 201 27.17 0.55 13.68 26.67 2.33 14.90 26.92 1.44 14.29 3 0 10.61 -999 ? O1 FMT A 714 >PRO.A 202 30.64 -1.16 15.82 30.03 -0.79 13.71 30.33 -0.98 14.76 3 0 7.92 -999 ? O2 FMT A 714 >HIS~A 203 29.43 -5.28 12.84 30.68 -5.81 14.43 30.06 -5.55 13.63 3 0 -3.28 -999 ? O1 FMT A 714s >LEU~A 204 27.16 0.24 8.62 25.54 1.23 9.64 26.35 0.73 9.13 3 0 10.90 -999 ? NA NA A 401 >ASP~A 205 31.33 -2.10 5.84 32.21 -3.14 7.53 31.77 -2.62 6.68 2 0 7.89 -999 ? NA NA A 401 >ASP~A 206 29.09 -6.57 7.59 29.05 -8.70 7.41 29.07 -7.63 7.50 2 0 -3.33 -999 ? NA NA A 401s >LEU~A 207 24.40 -4.18 7.18 22.25 -3.81 7.39 23.32 -3.99 7.29 3 0 7.36 -999 ? NA NA A 401 >VAL~A 208 25.28 -2.76 3.16 25.69 -0.61 2.95 25.49 -1.69 3.05 3 0 7.72 -999 ? NA NA A 401 >ALA~A 209 27.30 -5.25 1.08 28.66 -5.84 1.46 27.98 -5.54 1.27 2 0 4.24 -999 ? NA NA A 401 >ASP~A 210 24.16 -8.47 2.92 25.95 -9.33 3.69 25.05 -8.90 3.30 2 0 -2.10 -999 ? NA NA A 401s >CYH.A 211 21.60 -5.46 0.35 21.05 -4.23 2.77 21.33 -4.85 1.56 2 0 8.44 -999 ? NA NA A 401 >SER~A 212 20.30 -5.39 -3.17 18.64 -6.03 -4.79 19.47 -5.71 -3.98 2 0 -2.65 -999 ? O2 FMT A 712s >ASP~A 213 20.24 -0.79 -4.76 22.11 -0.49 -3.73 21.18 -0.64 -4.24 2 0 9.12 -999 ? O2 FMT A 712 >GLU~A 214 14.67 -4.06 -7.63 14.30 -5.47 -9.19 14.48 -4.77 -8.41 2 0 4.86 -999 ? O1 FMT A 712 >ARG~A 215 16.13 -8.29 -2.40 13.95 -10.16 -1.31 15.04 -9.23 -1.86 2 0 -4.84 -999 ? O1 FMT A 712s >LEU~A 216 17.12 -0.92 -0.75 18.59 -1.25 0.84 17.86 -1.09 0.04 3 0 9.27 -999 ? O2 FMT A 712 >GLU~A 217 13.35 1.61 -5.45 13.90 1.71 -7.48 13.63 1.66 -6.46 2 0 10.20 -999 ? O2 FMT A 710 >ARG~A 218 10.73 -4.50 -5.92 9.00 -6.94 -5.24 9.86 -5.72 -5.58 2 0 6.68 -999 ? O1 FMT A 712 >LEU~A 219 11.79 -2.71 1.40 11.72 -4.84 1.90 11.76 -3.78 1.65 3 0 9.48 -999 ? O1 FMT A 712 >LEU~A 220 12.35 2.69 0.45 14.09 3.12 1.59 13.22 2.91 1.02 3 0 7.29 -999 ? O2 FMT A 710 >SER~A 221 8.22 2.43 -1.54 6.71 2.14 -3.40 7.47 2.28 -2.47 2 0 7.08 -999 ? O2 FMT A 710 >GLY.A 222 5.52 4.17 0.50 6.32 4.25 0.78 5.92 4.21 0.64 1 0 -5.43 -999 ? C FMT A 707s >ARG.A 223 8.64 2.10 4.83 6.19 1.19 3.17 7.42 1.64 4.00 2 0 -4.04 -999 ? C FMT A 707s >PRO~A 224 7.40 8.08 6.53 8.06 7.98 4.38 7.73 8.03 5.45 3 0 4.70 -999 ? C FMT A 707 >THR~A 225 10.96 10.62 2.55 10.92 12.27 1.19 10.94 11.45 1.87 2 0 -2.97 -999 ? O1 FMT A 710s >SER~A 226 12.91 10.63 5.80 11.23 10.26 7.50 12.07 10.44 6.65 2 0 8.39 -999 ? O1 FMT A 707 >ALA~A 227 13.23 6.82 5.58 12.07 5.82 5.46 12.65 6.32 5.52 2 0 6.59 -999 ? O1 FMT A 707 >TRP~A 228 11.68 6.94 0.80 12.61 5.06 -2.56 12.14 6.00 -0.88 3 0 -3.87 -999 ? O2 FMT A 710s >GLN~A 229 16.12 12.10 3.08 15.19 13.71 4.11 15.66 12.90 3.59 2 0 7.95 -999 ? O1 FMT A 710 >ARG~A 230 16.69 8.53 9.75 13.74 9.19 10.27 15.21 8.86 10.01 2 0 10.05 -999 ? O1 FMT A 707 >ALA~A 231 18.48 4.45 4.32 17.34 3.77 3.54 17.91 4.11 3.93 2 0 10.59 -999 ? C FMT A 710 >SER~A 232 20.60 6.17 1.72 18.99 6.86 0.09 19.79 6.52 0.90 2 0 9.73 -999 ? O1 FMT A 710 >TYR~A 233 23.44 8.97 6.49 25.48 9.81 8.21 24.46 9.39 7.35 3 0 16.71 -999 ? O1 FMT A 710 >LEU~A 234 22.16 3.11 6.37 21.42 3.06 8.48 21.79 3.09 7.42 3 0 13.83 -999 ? NA NA A 401 >LEU~A 235 23.85 3.05 1.06 22.55 1.44 0.32 23.20 2.25 0.69 3 0 12.63 -999 ? NA NA A 401 >ASP~A 236 26.48 7.37 2.64 27.98 8.78 2.15 27.23 8.08 2.40 2 0 17.82 -999 ? NA NA A 401 >SER~A 237 28.03 5.03 6.06 26.58 6.46 7.36 27.31 5.74 6.71 2 0 15.73 -999 ? NA NA A 401 >GLY~A 238 28.63 1.39 4.96 28.83 2.06 4.50 28.73 1.73 4.73 1 0 10.35 -999 ? NA NA A 401 >GLY.A 239 31.10 2.74 2.44 30.35 2.69 2.23 30.72 2.71 2.33 1 0 12.22 -999 ? NA NA A 401 >GLU~A 240 28.60 0.44 -0.67 30.12 0.08 -2.13 29.36 0.26 -1.40 2 0 11.27 -999 ? NA NA A 401 >PRO~A 241 30.57 6.94 -1.32 28.49 6.12 -1.07 29.53 6.53 -1.20 3 0 16.46 -999 ? NA NA A 401 >ALA~A 242 27.39 6.29 -4.90 28.32 5.72 -5.97 27.86 6.00 -5.43 2 0 17.46 -999 ? O2 FMT A 712 >ARG~A 243 25.91 -0.15 -3.74 24.65 -2.06 -1.68 25.28 -1.11 -2.71 2 0 9.66 -999 ? NA NA A 401 >GLY~A 244 23.27 5.84 -1.39 23.39 6.03 -2.19 23.33 5.93 -1.79 1 0 14.05 -999 ? O1 FMT A 710 >GLN~A 245 24.77 10.41 -3.05 26.69 11.20 -3.53 25.73 10.81 -3.29 2 0 16.91 -999 ? O1 FMT A 710 >ALA~A 246 21.40 6.68 -6.46 22.08 5.54 -7.17 21.74 6.11 -6.82 2 0 14.29 -999 ? O2 FMT A 712 >LEU~A 247 19.24 4.31 -2.78 17.79 3.03 -1.79 18.52 3.67 -2.28 3 0 10.50 -999 ? O2 FMT A 710 >LEU~A 248 18.78 9.55 -1.94 17.88 10.93 -0.45 18.33 10.24 -1.20 3 0 8.34 -999 ? O1 FMT A 710 >ALA~A 249 17.31 9.76 -6.28 18.36 9.82 -7.38 17.84 9.79 -6.83 2 0 10.57 -999 ? O1 FMT A 710 >LYS.A 250 14.56 7.11 -6.65 18.57 3.97 -9.24 16.56 5.54 -7.95 2 0 12.36 -999 ? O2 FMT A 712 >ARG.A 251 13.64 11.92 -2.39 15.46 13.73 -4.09 14.55 12.83 -3.24 2 0 -7.11 -999 ? O1 FMT A 710s >HIS.A 252 7.64 7.20 -4.39 7.70 5.11 -4.34 7.67 6.16 -4.36 3 0 -4.03 -999 ? O2 FMT A 710s >THR.A 253 8.75 12.99 -3.33 7.34 13.51 -1.75 8.05 13.25 -2.54 2 0 -4.15 -999 ? O1 FMT A 710s >GLU.A 254 11.92 17.34 -6.53 11.15 18.91 -7.70 11.54 18.12 -7.11 2 0 10.90 -999 ? O1 FMT A 710 >VAL.A 255 11.22 18.16 -1.92 9.38 19.39 -1.87 10.30 18.78 -1.90 3 0 8.41 -999 ? O1 FMT A 710 >MET.A 256 13.39 16.95 0.87 16.17 14.17 -0.16 14.78 15.56 0.35 2 0 7.26 -999 ? O1 FMT A 710 >PRO.A 257 10.63 18.00 4.07 12.83 18.18 3.68 11.73 18.09 3.87 3 0 9.21 -999 ? O1 FMT A 710 >VAL.A 258 15.99 18.19 6.63 17.69 19.44 7.26 16.84 18.82 6.94 3 0 13.39 -999 ? O1 FMT A 710 >THR^A 259 15.75 14.99 8.68 15.58 12.88 8.20 15.67 13.93 8.44 2 0 10.99 -999 ? O1 FMT A 710 >ARG^A 260 16.58 16.10 14.95 17.29 19.07 15.24 16.94 17.59 15.10 2 0 19.75 -999 ? O1 FMT A 710 >PHE^A 261 20.08 8.45 11.18 19.84 5.72 10.60 19.96 7.09 10.89 3 0 14.90 -999 ? O1 FMT A 707 >THR.A 262 18.30 9.93 16.00 17.38 11.56 17.15 17.84 10.75 16.57 2 0 17.19 -999 ? O1 FMT A 707 >THR.A 263 16.59 7.53 18.43 18.05 6.10 19.09 17.32 6.82 18.76 2 0 17.30 -999 ? O1 FMT A 707 >ALA.A 264 15.52 10.54 20.51 15.40 10.03 21.98 15.46 10.29 21.24 2 0 18.84 -999 ? O1 FMT A 707 >HIS.A 265 16.56 16.37 18.55 17.56 18.22 18.44 17.06 17.29 18.49 3 0 20.98 -999 ? O1 FMT A 707 >SER.A 266 18.39 16.19 22.33 19.90 14.51 23.28 19.15 15.35 22.81 2 0 24.02 -999 ? O1 FMT A 707 >GLY.A 270 25.85 14.36 22.26 25.63 15.15 22.13 25.74 14.75 22.19 1 0 25.02 -999 ? O1 FMT A 714 >GLU.A 271 29.01 13.86 18.43 31.03 13.66 17.92 30.02 13.76 18.18 2 0 22.77 -999 ? O2 FMT A 714 >SER.A 272 26.07 15.63 15.21 24.80 17.72 15.22 25.43 16.67 15.21 2 0 23.10 -999 ? O1 FMT A 710 >VAL^A 273 27.35 15.54 11.61 28.76 14.00 10.93 28.06 14.77 11.27 3 0 22.23 -999 ? O1 FMT A 710 >TRP^A 274 25.78 20.21 6.29 21.95 19.49 5.72 23.87 19.85 6.01 3 0 18.15 -999 ? O1 FMT A 710 >ALA^A 275 25.18 15.19 5.44 24.91 13.67 5.60 25.05 14.43 5.52 2 0 16.61 -999 ? O1 FMT A 710 >PRO~A 276 26.10 18.33 2.53 24.27 17.25 3.25 25.19 17.79 2.89 3 0 17.31 -999 ? O1 FMT A 710 >GLU~A 277 26.01 14.34 -0.98 25.68 14.51 -3.08 25.84 14.42 -2.03 2 0 16.34 -999 ? O1 FMT A 710 >TYR~A 278 22.27 11.23 2.22 24.26 9.86 0.81 23.26 10.54 1.51 3 0 13.49 -999 ? O1 FMT A 710 >GLN.A 279 18.60 17.80 1.85 19.61 19.64 2.19 19.10 18.72 2.02 2 0 13.68 -999 ? O1 FMT A 710 >LEU^A 280 20.68 13.21 6.71 20.94 11.42 7.80 20.81 12.32 7.25 3 0 13.70 -999 ? O1 FMT A 710 >VAL^A 281 21.65 15.64 10.48 21.37 17.47 11.64 21.51 16.56 11.06 3 0 17.72 -999 ? O1 FMT A 710 >ASP^A 282 24.33 11.73 11.19 24.77 9.82 12.05 24.55 10.77 11.62 2 0 19.30 -999 ? O1 FMT A 714 >GLU.A 283 21.46 14.42 15.85 19.79 15.41 16.68 20.63 14.91 16.26 2 0 20.54 -999 ? O1 FMT A 707 >LEU~A 284 22.04 7.99 15.56 21.20 6.13 16.20 21.62 7.06 15.88 3 0 17.92 -999 ? O1 FMT A 714 >VAL~A 285 25.57 6.71 13.52 25.13 5.66 11.65 25.35 6.18 12.59 3 0 15.61 -999 ? O1 FMT A 714 >VAL~A 286 28.79 8.81 13.47 29.79 9.91 11.85 29.29 9.36 12.66 3 0 18.16 -999 ? O2 FMT A 714 >PRO~A 287 26.59 11.40 16.29 28.25 9.93 16.37 27.42 10.66 16.33 3 0 19.78 -999 ? O1 FMT A 714 >LEU~A 288 27.14 5.28 17.95 25.44 4.79 19.21 26.29 5.04 18.58 3 0 15.09 -999 ? O1 FMT A 714 >LEU~A 289 31.31 5.62 14.63 30.80 4.08 13.25 31.05 4.85 13.94 3 0 13.50 -999 ? O2 FMT A 714 >ARG~A 290 32.62 11.74 16.05 32.42 13.57 13.58 32.52 12.66 14.82 2 0 22.19 -999 ? O2 FMT A 714 >VAL~A 291 32.17 7.11 21.37 30.45 7.41 22.73 31.31 7.26 22.05 3 0 18.15 -999 ? O2 FMT A 714 >ILE~A 292 32.52 2.71 19.25 31.72 1.70 18.73 32.12 2.21 18.99 3 0 12.24 -999 ? O2 FMT A 714 >GLY~A 293 36.64 4.70 19.06 36.32 4.87 19.80 36.48 4.78 19.43 1 0 15.30 -999 ? O2 FMT A 714 >LYS~A 294 37.37 6.55 22.33 34.05 11.18 23.79 35.71 8.86 23.06 2 0 22.53 -999 ? O2 FMT A 714 >GLY.B -2 64.86 33.69 8.84 64.88 33.44 9.64 64.87 33.57 9.24 1 0 6.77 -999 ? O ACT B 601 >ALA.B -1 61.21 33.02 9.71 60.00 33.57 8.99 60.60 33.29 9.35 2 0 6.86 -999 ? O ACT B 601 >MET^B 0 60.41 29.80 11.56 64.21 29.27 13.15 62.31 29.53 12.35 2 0 -12.29 -999 ? CH3 ACT B 601s >VAL^B 1 57.22 28.15 12.76 55.35 27.87 11.65 56.29 28.01 12.20 3 0 13.90 -999 ? O ACT B 601 >VAL^B 2 57.95 26.54 16.16 59.58 27.40 17.39 58.76 26.97 16.77 3 0 17.01 -999 ? O ACT B 601 >SER.B 3 56.15 23.74 17.96 55.59 21.62 18.89 55.87 22.68 18.42 2 0 20.53 -999 ? O1 FMT B 715 >PRO.B 4 52.94 24.67 20.74 55.16 24.81 20.71 54.05 24.74 20.73 3 0 21.67 -999 ? O1 FMT B 715 >ALA.B 5 55.97 21.51 22.78 55.10 20.31 22.45 55.53 20.91 22.61 2 0 24.07 -999 ? O1 FMT B 715 >GLY.B 6 59.59 21.43 21.68 58.93 21.06 21.31 59.26 21.24 21.49 1 0 23.91 -999 ? CH3 ACT B 601 >ALA.B 7 61.03 18.61 19.61 62.54 18.43 19.35 61.79 18.52 19.48 2 0 23.80 -999 ? CH3 ACT B 601 >ASP.B 8 60.97 15.35 23.09 60.81 13.31 23.67 60.89 14.33 23.38 2 0 29.03 -999 ? O1 FMT B 715 >ARG.B 9 55.45 18.21 18.81 57.65 18.28 16.66 56.55 18.25 17.73 2 0 20.02 -999 ? O1 FMT B 715 >ARG.B 10 51.84 13.63 25.83 48.77 13.50 25.61 50.30 13.57 25.72 2 0 28.78 -999 ? O1 FMT B 715 >ILE.B 11 52.39 10.12 19.17 52.88 10.01 17.83 52.64 10.06 18.50 3 0 24.53 -999 ? O1 FMT B 715 >PRO~B 12 48.04 12.14 22.16 49.04 10.16 21.77 48.54 11.15 21.96 3 0 26.68 -999 ? O1 FMT B 715 >THR~B 13 47.27 6.34 20.99 46.87 5.11 22.73 47.07 5.73 21.86 2 0 22.46 -999 ? O2 FMT A 714 >TRP~B 14 43.97 10.61 21.33 43.86 13.17 18.33 43.91 11.89 19.83 3 0 24.69 -999 ? O2 FMT A 714 >ALA~B 15 46.53 10.11 17.15 47.10 11.37 17.81 46.82 10.74 17.48 2 0 23.29 -999 ? O1 FMT B 715 >SER~B 16 49.06 7.40 16.20 50.29 5.35 16.68 49.67 6.37 16.44 2 0 23.40 -999 ? O2 FMT A 714 >ARG~B 17 46.25 3.41 11.61 46.46 0.49 12.58 46.35 1.95 12.09 2 0 17.25 -999 ? O2 FMT A 714 >VAL~B 18 47.10 10.34 11.63 45.92 12.09 12.37 46.51 11.22 12.00 3 0 19.26 -999 ? O1 FMT B 715 >VAL~B 19 50.47 11.54 12.87 51.26 12.35 14.75 50.86 11.95 13.81 3 0 19.64 -999 ? O1 FMT B 715 >SER~B 20 52.29 8.66 11.12 53.02 6.87 12.53 52.65 7.77 11.82 2 0 -22.76 -999 ? O1 FMT B 715s >GLY~B 21 50.51 9.49 7.84 50.95 9.98 8.32 50.73 9.74 8.08 1 0 17.89 -999 ? O1 FMT B 715 >LEU~B 22 51.04 14.11 9.15 49.23 15.33 9.27 50.13 14.72 9.21 3 0 14.41 -999 ? O1 FMT B 715 >ALA~B 23 55.07 12.10 8.94 55.46 11.31 10.19 55.27 11.70 9.57 2 0 18.38 -999 ? O1 FMT B 715 >ARG~B 24 53.97 6.12 5.94 51.20 5.86 7.29 52.58 5.99 6.61 2 0 20.96 -999 ? O1 FMT B 715 >ASP~B 25 52.05 12.56 3.41 51.06 10.73 3.11 51.55 11.64 3.26 2 0 15.02 -999 ? O1 FMT B 715 >ARG~B 26 57.66 15.13 6.74 60.15 14.46 8.37 58.90 14.79 7.56 2 0 16.91 -999 ? O2 FMT B 715 >PRO.B 27 51.02 17.41 5.03 52.81 17.48 3.67 51.92 17.44 4.35 3 0 9.40 -999 ? O1 FMT B 715 >VAL.B 28 53.60 21.68 2.96 54.54 22.88 1.36 54.07 22.28 2.16 3 0 5.38 -999 ? O2 FMT B 715 >VAL.B 29 50.33 22.95 4.40 49.75 25.07 4.06 50.04 24.01 4.23 3 0 5.02 -999 ? O1 FMT B 715 >VAL^B 30 47.30 21.02 5.65 46.97 19.64 7.33 47.13 20.33 6.49 3 0 9.21 -999 ? O1 FMT B 715 >THR^B 31 43.72 22.30 5.35 43.24 22.28 3.28 43.48 22.29 4.31 2 0 8.61 -999 ? O1 FMT B 715 >LYS~B 32 40.76 21.28 7.47 35.05 22.26 9.99 37.90 21.77 8.73 2 0 18.83 -999 ? O1 FMT B 715 >GLU~B 33 38.44 19.01 2.18 38.89 19.32 0.12 38.66 19.16 1.15 2 0 12.90 -999 ? O1 FMT B 715 >ASP~B 34 44.32 18.12 4.07 44.55 19.25 2.30 44.44 18.68 3.19 2 0 8.82 -999 ? O1 FMT B 715 >LEU~B 35 43.11 17.76 9.06 44.91 18.55 10.01 44.01 18.16 9.53 3 0 13.90 -999 ? O1 FMT B 715 >THR~B 36 39.42 15.51 7.91 37.49 16.53 7.92 38.45 16.02 7.92 2 0 17.71 -999 ? O1 FMT B 715 >GLN~B 37 40.76 12.35 2.63 38.98 11.16 2.56 39.87 11.76 2.60 2 0 18.37 -999 ? O1 FMT B 715 >ARG~B 38 46.58 14.23 6.50 48.86 13.28 4.68 47.72 13.76 5.59 2 0 13.17 -999 ? O1 FMT B 715 >LEU~B 39 40.69 12.22 10.94 41.27 13.56 12.57 40.98 12.89 11.76 3 0 19.83 -999 ? O1 FMT B 715 >THR~B 40 39.18 9.10 8.09 37.31 9.48 7.03 38.25 9.29 7.56 2 0 19.91 -999 ? O2 FMT A 714 >GLU~B 41 42.28 8.28 3.81 43.54 9.46 2.52 42.91 8.87 3.17 2 0 17.47 -999 ? O1 FMT B 715 >ALA~B 42 43.61 6.71 9.59 44.21 7.83 10.44 43.91 7.27 10.01 2 0 20.78 -999 ? O2 FMT A 714 >GLY.B 43 40.40 4.93 10.69 40.70 5.63 10.98 40.55 5.28 10.83 1 0 16.23 -999 ? O2 FMT A 714 >CYH.B 44 40.07 7.61 13.38 40.90 9.73 15.07 40.49 8.67 14.23 2 0 20.55 -999 ? O2 FMT A 714 >GLY.B 45 36.43 8.59 13.92 37.02 9.00 14.31 36.73 8.80 14.12 1 0 17.82 -999 ? O2 FMT A 714 >ARG.B 46 39.44 10.83 18.79 40.13 9.62 21.52 39.78 10.22 20.16 2 0 21.67 -999 ? O2 FMT A 714 >ASP~B 47 34.72 15.67 16.49 34.32 17.67 15.89 34.52 16.67 16.19 2 0 24.20 -999 ? O1 FMT B 715 >PRO~B 48 36.56 16.19 11.42 37.41 16.53 13.47 36.99 16.36 12.44 3 0 20.67 -999 ? O1 FMT B 715 >ASP~B 49 36.28 21.02 15.31 35.52 22.06 13.61 35.90 21.54 14.46 2 0 20.77 -999 ? O1 FMT B 715 >SER~B 50 38.37 18.43 18.29 37.90 16.77 20.02 38.13 17.60 19.15 2 0 25.53 -999 ? O1 FMT B 715 >ALA~B 51 41.21 16.25 16.97 41.06 15.13 15.94 41.14 15.69 16.46 2 0 21.50 -999 ? O1 FMT B 715 >ILE~B 52 42.17 20.16 14.17 42.12 20.67 12.85 42.14 20.42 13.51 3 0 17.02 -999 ? O1 FMT B 715 >ARG~B 53 39.97 21.50 21.81 37.15 23.23 22.01 38.56 22.37 21.91 2 0 26.26 -999 ? O1 FMT B 715 >GLU~B 54 44.49 16.38 21.79 44.42 17.20 23.75 44.46 16.79 22.77 2 0 26.33 -999 ? O1 FMT B 715 >LEU~B 55 46.85 17.62 16.35 46.85 15.52 15.71 46.85 16.57 16.03 3 0 19.09 -999 ? O1 FMT B 715 >ARG~B 56 46.03 25.46 17.62 43.29 25.07 16.23 44.66 25.27 16.93 2 0 18.26 -999 ? O1 FMT B 715 >ARG~B 57 45.57 21.07 25.13 47.08 18.63 26.28 46.33 19.85 25.70 2 0 27.89 -999 ? O1 FMT B 715 >ILE~B 58 49.98 17.44 22.02 49.09 16.29 21.88 49.54 16.86 21.95 3 0 24.09 -999 ? O1 FMT B 715 >GLY.B 59 52.29 20.70 19.27 51.92 20.09 18.94 52.10 20.40 19.10 1 0 20.49 -999 ? O1 FMT B 715 >TRP.B 60 51.72 15.63 18.01 55.07 14.44 16.31 53.39 15.03 17.16 3 0 20.73 -999 ? O1 FMT B 715 >LEU^B 61 48.47 20.97 13.99 47.67 19.57 12.52 48.07 20.27 13.26 3 0 14.92 -999 ? O1 FMT B 715 >VAL^B 62 50.56 25.04 14.21 52.47 26.03 14.88 51.51 25.54 14.55 3 0 15.21 -999 ? O1 FMT B 715 >GLN^B 63 45.54 28.62 13.42 44.05 28.81 14.92 44.79 28.71 14.17 2 0 17.13 -999 ? O1 FMT B 715 >LEU.B 64 49.17 28.76 8.60 51.04 27.61 8.29 50.10 28.18 8.44 3 0 9.53 -999 ? O1 FMT B 715 >PRO.B 65 49.77 33.38 8.69 47.86 32.30 9.09 48.82 32.84 8.89 3 0 12.25 -999 ? O1 FMT B 715 >VAL.B 66 44.71 31.87 6.59 44.69 32.00 4.39 44.70 31.94 5.49 3 0 10.66 -999 ? O1 FMT B 715 >LYS.B 67 41.58 30.40 8.22 35.65 30.71 10.04 38.61 30.55 9.13 2 0 18.94 -999 ? O1 FMT B 715 >GLY.B 68 41.50 26.59 8.10 42.16 27.02 8.02 41.83 26.80 8.06 1 0 12.47 -999 ? O1 FMT B 715 >THR^B 69 45.21 25.97 7.54 45.65 27.57 6.11 45.43 26.77 6.83 2 0 8.51 -999 ? O1 FMT B 715 >TRP^B 70 46.10 24.20 12.69 42.67 23.85 10.78 44.39 24.02 11.74 3 0 13.76 -999 ? O1 FMT B 715 >ALA^B 71 51.59 23.48 9.37 52.77 24.46 9.53 52.18 23.97 9.45 2 0 10.47 -999 ? O1 FMT B 715 >PHE^B 72 52.82 17.40 10.30 53.79 15.01 11.41 53.30 16.21 10.85 3 0 14.91 -999 ? O1 FMT B 715 >ILE.B 73 55.97 20.60 13.87 56.53 21.92 13.59 56.25 21.26 13.73 3 0 16.03 -999 ? O1 FMT B 715 >PRO.B 74 58.99 17.98 10.18 57.34 17.36 11.57 58.17 17.67 10.87 3 0 15.85 -999 ? O1 FMT B 715 >PRO.B 75 57.36 12.56 13.10 58.47 14.46 13.58 57.91 13.51 13.34 3 0 19.76 -999 ? O1 FMT B 715 >GLY.B 76 62.30 15.00 15.32 61.79 15.58 15.18 62.04 15.29 15.25 1 0 22.42 -999 ? O1 FMT B 715 >GLU.B 77 62.66 18.27 12.10 64.75 18.67 12.19 63.71 18.47 12.15 2 0 19.22 -999 ? CH3 ACT B 601 >ALA.B 78 61.31 21.62 16.91 62.44 22.25 17.75 61.87 21.93 17.33 2 0 20.04 -999 ? CH3 ACT B 601 >ALA^B 79 60.47 24.06 14.09 61.30 25.28 14.45 60.89 24.67 14.27 2 0 -15.66 -999 ? CH3 ACT B 601s >ILE^B 80 58.69 24.51 9.55 57.66 24.02 8.85 58.17 24.26 9.20 3 0 12.61 -999 ? O1 FMT B 715 >SER.B 81 62.17 27.09 8.55 64.17 25.80 8.12 63.17 26.44 8.33 2 0 -10.99 -999 ? CH3 ACT B 601s >ASP.B 82 58.97 27.64 5.36 58.11 28.02 3.44 58.54 27.83 4.40 2 0 8.40 -999 ? O2 FMT B 715 >PRO.B 83 61.38 32.29 3.75 59.99 31.68 5.41 60.69 31.98 4.58 3 0 -4.54 -999 ? CH3 ACT B 601s >TYR~B 84 58.11 32.88 1.23 60.27 34.41 0.27 59.19 33.65 0.75 3 0 -4.53 -999 ? CH3 ACT B 601s >LEU~B 85 54.61 29.09 6.46 55.07 26.97 6.71 54.84 28.03 6.58 3 0 8.94 -999 ? O1 FMT B 715 >PRO~B 86 53.15 33.81 6.75 52.34 32.19 5.40 52.74 33.00 6.07 3 0 10.51 -999 ? O1 FMT B 715 >LEU~B 87 52.67 33.33 0.66 52.92 35.44 0.40 52.80 34.38 0.53 3 0 9.38 -999 ? O2 FMT B 715 >ARG~B 88 55.10 27.19 1.16 57.66 28.20 -0.22 56.38 27.69 0.47 2 0 -6.43 -999 ? O2 FMT B 715s >SER~B 89 48.70 28.95 3.60 47.62 29.79 5.66 48.16 29.37 4.63 2 0 8.20 -999 ? O1 FMT B 715 >TRP~B 90 44.90 32.99 -0.37 46.17 36.52 -1.57 45.54 34.75 -0.97 3 0 10.37 -999 ? O2 FMT B 705 >LEU~B 91 48.98 28.60 -2.50 49.99 29.82 -3.93 49.49 29.21 -3.22 3 0 4.42 -999 ? C FMT B 715 >ALA~B 92 46.28 25.90 0.00 46.79 25.44 1.36 46.54 25.67 0.68 2 0 4.05 -999 ? O1 FMT B 715 >ARG~B 93 41.73 27.00 3.31 38.78 26.19 3.32 40.26 26.59 3.32 2 0 12.22 -999 ? O1 FMT B 715 >ASP~B 94 42.58 30.76 -3.00 42.03 31.67 -4.86 42.31 31.22 -3.93 2 0 11.30 -999 ? O1 FMT B 715 >GLN.B 95 44.02 26.73 -7.63 43.35 24.79 -8.28 43.69 25.76 -7.95 2 0 10.03 -999 ? C FMT B 715 >ASN.B 96 43.12 31.22 -8.72 42.88 29.51 -9.98 43.00 30.37 -9.35 2 0 12.27 -999 ? C FMT B 715 >ALA.B 97 45.40 33.62 -5.12 46.33 33.25 -3.96 45.86 33.43 -4.54 2 0 9.44 -999 ? C FMT B 715 >GLY.B 98 47.44 35.42 -7.82 47.69 35.46 -7.09 47.57 35.44 -7.46 1 0 12.32 -999 ? C FMT B 715 >PHE.B 99 50.65 35.72 -3.63 51.50 33.15 -2.78 51.07 34.44 -3.21 3 0 9.26 -999 ? C FMT B 715 >MET^B 100 53.69 37.53 -6.64 53.53 38.11 -10.72 53.61 37.82 -8.68 2 0 14.64 -999 ? O1 FMT B 705 >LEU^B 101 57.78 37.09 -3.96 57.78 35.61 -2.35 57.78 36.35 -3.15 3 0 6.40 -999 ? OXT ACT B 601 >ALA~B 102 57.69 41.68 -4.81 56.50 42.62 -4.86 57.09 42.15 -4.84 2 0 10.10 -999 ? OXT ACT B 601 >GLY~B 103 60.11 44.35 -3.61 60.26 43.55 -3.75 60.19 43.95 -3.68 1 0 9.06 -999 ? OXT ACT B 601 >ALA~B 104 62.73 43.05 -1.21 62.74 43.38 0.29 62.73 43.22 -0.46 2 0 6.40 -999 ? OXT ACT B 601 >SER~B 105 61.76 39.35 -1.56 60.21 38.74 0.16 60.98 39.04 -0.70 2 0 -2.84 -999 ? OXT ACT B 601s >ALA~B 106 61.99 39.41 -5.34 61.08 40.23 -6.28 61.53 39.82 -5.81 2 0 8.41 -999 ? OXT ACT B 601 >ALA~B 107 65.27 41.41 -5.14 65.44 42.78 -4.46 65.35 42.10 -4.80 2 0 8.83 -999 ? OXT ACT B 601 >TRP~B 108 65.80 36.27 -0.29 69.47 36.51 1.09 67.64 36.39 0.40 3 0 5.09 -999 ? CH3 ACT B 601 >HIS~B 109 64.13 34.57 -3.68 63.56 33.77 -1.83 63.85 34.17 -2.76 3 0 5.30 -999 ? CH3 ACT B 601 >LEU~B 110 66.46 38.83 -8.61 64.74 38.76 -9.90 65.60 38.79 -9.26 3 0 8.49 -999 ? NA NA B 402 >GLY~B 111 70.50 38.29 -6.22 70.02 38.94 -6.20 70.26 38.61 -6.21 1 0 7.87 -999 ? NA NA B 402 >TYR.B 112 69.24 42.38 -7.78 68.70 41.43 -10.36 68.97 41.91 -9.07 3 0 5.74 -999 ? NA NA B 402 >LEU.B 113 69.30 42.14 -0.99 67.61 43.51 -1.23 68.45 42.83 -1.11 3 0 8.89 -999 ? OXT ACT B 601 >ASP.B 114 74.40 42.43 1.34 76.00 42.98 0.10 75.20 42.70 0.72 2 0 13.91 -999 ? NA NA B 402 >ARG.B 115 72.94 40.96 5.58 74.15 38.22 6.24 73.55 39.59 5.91 2 0 12.07 -999 ? CH3 ACT B 601 >GLN.B 116 66.46 36.43 4.24 66.29 34.39 4.85 66.38 35.41 4.54 2 0 -4.06 -999 ? CH3 ACT B 601s >PRO.B 117 64.38 40.20 1.92 65.57 40.28 3.83 64.97 40.24 2.87 3 0 -4.20 -999 ? O ACT B 601s >ASP.B 118 63.66 40.26 8.51 64.34 42.10 9.31 64.00 41.18 8.91 2 0 7.90 -999 ? O ACT B 601 >GLY.B 119 59.59 41.82 8.28 59.67 41.12 7.82 59.63 41.47 8.05 1 0 7.23 -999 ? O ACT B 601 >ARG.B 120 54.40 44.60 7.50 51.65 45.19 8.63 53.03 44.90 8.06 2 0 4.01 -999 ? O ACT B 602 >ILE^B 121 56.00 38.23 2.86 56.00 36.92 2.84 56.00 37.57 2.85 3 0 6.32 -999 ? OXT ACT B 601 >PRO^B 122 58.58 42.10 0.10 56.47 41.73 0.76 57.53 41.91 0.43 3 0 6.73 -999 ? OXT ACT B 601 >ILE^B 123 52.74 39.91 -2.09 51.89 39.16 -1.24 52.32 39.53 -1.66 3 0 9.00 -999 ? O1 FMT B 705 >TRP^B 124 51.76 44.33 -8.30 49.83 41.62 -10.44 50.79 42.98 -9.37 3 0 10.10 -999 ? O1 FMT B 705 >LEU.B 125 47.51 41.76 -4.87 47.05 40.06 -3.58 47.28 40.91 -4.22 3 0 6.45 -999 ? O1 FMT B 705 >PRO.B 126 45.63 40.33 -9.03 46.69 42.26 -8.56 46.16 41.29 -8.80 3 0 9.42 -999 ? O1 FMT B 705 >PRO.B 127 44.94 46.47 -10.48 44.50 45.17 -8.71 44.72 45.82 -9.60 3 0 8.92 -999 ? O1 FMT B 705 >ALA.B 128 40.94 43.62 -7.79 40.02 43.26 -8.94 40.48 43.44 -8.36 2 0 10.80 -999 ? O2 FMT B 705 >LYS.B 129 42.26 40.69 -5.73 41.75 36.61 -3.76 42.00 38.65 -4.74 2 0 10.00 -999 ? O2 FMT B 705 >ARG.B 130 38.05 39.59 0.09 38.31 39.45 3.16 38.18 39.52 1.63 2 0 9.35 -999 ? O2 FMT B 705 >LEU.B 131 44.50 40.98 1.24 46.49 40.73 2.10 45.50 40.85 1.67 3 0 4.40 -999 ? O2 FMT B 705 >PRO.B 132 43.69 35.67 1.72 42.68 37.54 2.48 43.18 36.61 2.10 3 0 8.86 -999 ? O2 FMT B 705 >ASP.B 133 40.40 37.60 7.40 38.73 38.87 7.06 39.56 38.24 7.23 2 0 11.22 -999 ? O2 FMT B 705 >GLY.B 134 44.65 37.24 8.80 44.77 37.63 8.10 44.71 37.44 8.45 1 0 11.53 -999 ? O2 FMT B 705 >LEU~B 135 47.12 37.55 4.62 48.34 36.06 3.70 47.73 36.81 4.16 3 0 9.41 -999 ? O2 FMT B 705 >ALA~B 136 47.49 41.67 6.49 46.37 42.59 6.87 46.93 42.13 6.68 2 0 7.07 -999 ? O2 FMT B 705 >SER~B 137 49.72 41.27 9.51 50.37 40.30 11.61 50.04 40.79 10.56 2 0 9.67 -999 ? O ACT B 602 >TYR.B 138 51.55 37.04 8.80 50.99 36.10 11.35 51.27 36.57 10.08 3 0 11.91 -999 ? O ACT B 602 >VAL^B 139 52.42 40.95 4.18 50.89 39.77 3.07 51.66 40.36 3.63 3 0 7.35 -999 ? O ACT B 602 >SER^B 140 52.89 44.37 2.61 54.05 46.46 2.27 53.47 45.42 2.44 2 0 -2.64 -999 ? OXT ACT B 602s >VAL^B 141 50.84 44.65 -0.62 48.90 43.67 -0.92 49.87 44.16 -0.77 3 0 -4.02 -999 ? O1 FMT B 705s >VAL^B 142 51.91 46.77 -3.63 53.70 46.98 -4.92 52.81 46.88 -4.27 3 0 7.17 -999 ? O1 FMT B 705 >ARG.B 143 46.09 46.13 -4.68 44.66 43.85 -3.30 45.37 44.99 -3.99 2 0 -3.87 -999 ? O2 FMT B 705s >ILE.B 144 52.38 48.04 -10.02 53.19 49.23 -9.89 52.78 48.64 -9.96 3 0 5.74 -999 ? O2 FMT B 702 >PRO.B 145 47.97 50.86 -11.24 48.61 48.72 -11.43 48.29 49.79 -11.33 3 0 -3.91 -999 ? O1 FMT B 702s >TRP.B 146 52.50 46.57 -14.94 54.74 45.70 -11.81 53.62 46.14 -13.37 3 0 7.84 -999 ? O2 FMT B 702 >ASN.B 147 47.15 44.07 -18.18 46.70 45.92 -19.20 46.93 44.99 -18.69 2 0 9.05 -999 ? O1 FMT B 702 >ALA.B 148 46.50 41.04 -14.45 45.35 40.89 -13.43 45.93 40.97 -13.94 2 0 12.41 -999 ? O1 FMT B 702 >ALA.B 149 46.17 38.52 -17.30 45.31 38.70 -18.55 45.74 38.61 -17.92 2 0 15.32 -999 ? O1 FMT B 702 >ASP.B 150 50.19 39.97 -19.44 48.89 41.61 -19.56 49.54 40.79 -19.50 2 0 12.67 -999 ? O1 FMT B 702 >THR.B 151 51.82 37.83 -15.22 50.34 36.82 -13.94 51.08 37.33 -14.58 2 0 16.13 -999 ? O1 FMT B 702 >ALA.B 152 53.90 36.19 -17.91 53.35 35.81 -19.30 53.62 36.00 -18.61 2 0 18.55 -999 ? O1 FMT B 702 >LEU.B 153 54.76 40.76 -19.11 54.14 40.42 -21.22 54.45 40.59 -20.16 3 0 15.03 -999 ? O1 FMT B 702 >LEU.B 154 54.74 40.28 -13.55 53.30 41.88 -13.52 54.02 41.08 -13.54 3 0 12.72 -999 ? O2 FMT B 702 >ALA.B 155 57.86 37.03 -13.90 57.35 35.63 -14.19 57.60 36.33 -14.04 2 0 16.33 -999 ? NA NA B 402 >PRO.B 156 61.89 35.48 -13.09 60.88 36.85 -14.55 61.39 36.17 -13.82 3 0 12.35 -999 ? NA NA B 402 >ARG~B 157 63.17 38.83 -20.93 65.99 39.30 -19.83 64.58 39.07 -20.38 2 0 9.57 -999 ? NA NA B 402 >PRO~B 158 60.67 31.78 -19.02 62.64 32.77 -18.47 61.66 32.28 -18.75 3 0 15.11 -999 ? NA NA B 402 >ALA~B 159 66.10 32.78 -20.51 66.13 33.45 -21.92 66.12 33.11 -21.21 2 0 13.23 -999 ? NA NA B 402 >LEU~B 160 66.61 36.48 -17.36 67.55 37.90 -15.97 67.08 37.19 -16.67 3 0 7.61 -999 ? NA NA B 402 >LEU~B 161 65.56 31.87 -14.75 64.07 32.65 -13.26 64.81 32.26 -14.01 3 0 11.79 -999 ? NA NA B 402 >VAL~B 162 68.91 30.15 -17.19 68.50 28.75 -18.84 68.71 29.45 -18.01 3 0 13.08 -999 ? NA NA B 402 >ARG~B 163 74.00 34.45 -18.97 76.36 35.26 -17.11 75.18 34.85 -18.04 2 0 7.75 -999 ? NA NA B 402 >ARG~B 164 71.46 36.70 -13.76 72.72 38.39 -11.56 72.09 37.54 -12.66 2 0 -3.08 -999 ? NA NA B 402s >ARG.B 165 74.51 29.57 -14.55 75.51 30.41 -17.33 75.01 29.99 -15.94 2 0 11.63 -999 ? NA NA B 402 >LEU.B 166 67.82 31.38 -10.97 68.62 33.01 -9.73 68.22 32.20 -10.35 3 0 10.28 -999 ? NA NA B 402 >ASP.B 167 65.55 26.39 -9.97 64.53 24.65 -10.58 65.04 25.52 -10.28 2 0 15.20 -999 ? O2 FMT B 715 >LEU.B 168 62.92 27.18 -14.97 63.80 27.46 -16.92 63.36 27.32 -15.95 3 0 16.77 -999 ? NA NA B 402 >VAL.B 169 60.51 26.99 -11.06 59.14 25.28 -11.33 59.82 26.14 -11.20 3 0 12.15 -999 ? O2 FMT B 715 >ALA.B 170 62.20 27.00 -7.66 62.78 25.64 -7.17 62.49 26.32 -7.41 2 0 11.92 -999 ? O2 FMT B 715 >TRP.B 171 62.55 31.35 -10.27 62.55 35.07 -9.00 62.55 33.21 -9.64 3 0 11.77 -999 ? OXT ACT B 601 >ALA.B 172 61.93 31.97 -5.34 60.94 33.06 -5.83 61.44 32.51 -5.58 2 0 8.43 -999 ? OXT ACT B 601 >THR.B 173 61.33 28.77 -3.26 61.19 30.01 -1.50 61.26 29.39 -2.38 2 0 6.72 -999 ? CH3 ACT B 601 >GLY.B 174 58.44 27.66 -5.47 58.45 28.44 -5.28 58.45 28.05 -5.38 1 0 7.65 -999 ? O2 FMT B 715 >LEU.B 175 56.39 31.72 -3.97 55.22 31.26 -2.22 55.80 31.49 -3.09 3 0 7.28 -999 ? O2 FMT B 715 >PRO.B 176 53.40 32.50 -7.91 55.61 32.75 -7.57 54.50 32.62 -7.74 3 0 9.69 -999 ? O2 FMT B 715 >ALA.B 177 57.92 36.32 -7.95 59.27 35.92 -7.33 58.60 36.12 -7.64 2 0 9.33 -999 ? OXT ACT B 601 >LEU.B 178 58.39 40.93 -9.36 56.50 41.98 -9.19 57.45 41.46 -9.27 3 0 12.49 -999 ? OXT ACT B 601 >GLY~B 179 61.40 39.52 -12.35 61.08 40.19 -11.97 61.24 39.86 -12.16 1 0 11.49 -999 ? NA NA B 402 >PRO~B 180 65.31 40.77 -14.00 63.70 41.64 -12.66 64.50 41.20 -13.33 3 0 8.26 -999 ? NA NA B 402 >GLU~B 181 62.77 43.85 -17.28 63.16 41.77 -17.51 62.97 42.81 -17.39 2 0 10.52 -999 ? NA NA B 402 >ALA~B 182 58.83 44.28 -12.87 57.83 43.11 -12.73 58.33 43.70 -12.80 2 0 12.56 -999 ? O2 FMT B 702 >LEU~B 183 62.05 44.02 -9.19 63.14 44.26 -7.28 62.59 44.14 -8.23 3 0 11.78 -999 ? NA NA B 402 >LEU~B 184 63.57 47.98 -12.47 64.64 49.62 -13.50 64.11 48.80 -12.98 3 0 11.69 -999 ? NA NA B 402 >VAL~B 185 59.31 49.29 -12.49 58.16 49.23 -14.36 58.73 49.26 -13.42 3 0 9.30 -999 ? O2 FMT B 702 >GLN~B 186 57.03 47.54 -6.84 57.77 46.20 -5.37 57.40 46.87 -6.10 2 0 10.66 -999 ? OXT ACT B 602 >ILE~B 187 61.68 50.01 -6.62 62.77 48.98 -6.64 62.22 49.50 -6.63 3 0 13.71 -999 ? O2 FMT B 702 >ALA~B 188 60.48 53.37 -9.73 60.84 53.22 -11.18 60.66 53.30 -10.46 2 0 10.54 -999 ? O2 FMT B 702 >THR~B 189 56.69 53.67 -9.70 55.08 52.78 -10.89 55.88 53.22 -10.30 2 0 4.98 -999 ? O2 FMT B 702 >ARG~B 190 52.84 53.55 -5.99 50.20 52.17 -6.95 51.52 52.86 -6.47 2 0 5.60 -999 ? O2 FMT B 702 >PRO~B 191 60.00 55.90 -5.60 59.17 54.11 -4.54 59.59 55.01 -5.07 3 0 9.05 -999 ? C FMT B 709 >ALA~B 192 58.07 54.01 -0.76 57.00 55.01 -0.30 57.54 54.51 -0.53 2 0 8.99 -999 ? OXT ACT B 602 >SER~B 193 56.80 50.46 -1.50 57.02 49.76 -3.80 56.91 50.11 -2.65 2 0 8.95 -999 ? OXT ACT B 602 >PHE~B 194 62.46 48.37 -2.43 64.75 46.74 -2.51 63.60 47.55 -2.47 3 0 11.24 -999 ? OXT ACT B 601 >GLY.B 195 62.19 48.91 2.11 62.61 48.85 1.45 62.40 48.88 1.78 1 0 8.56 -999 ? OXT ACT B 602 >PRO~B 196 65.30 45.89 1.19 65.20 48.07 1.81 65.25 46.98 1.50 3 0 10.33 -999 ? OXT ACT B 601 >TRP~B 197 64.07 52.39 -0.91 64.58 52.47 -4.79 64.33 52.43 -2.85 3 0 13.40 -999 ? OXT ACT B 602 >ALA~B 198 70.51 50.99 1.15 70.77 51.26 2.62 70.64 51.13 1.88 2 0 16.55 -999 ? O ACT B 601 >ASP~B 199 70.29 46.17 1.23 71.39 44.38 1.28 70.84 45.28 1.25 2 0 11.75 -999 ? OXT ACT B 601 >LEU~B 200 68.39 47.81 -3.55 67.48 47.26 -5.49 67.93 47.53 -4.52 3 0 11.97 -999 ? NA NA B 402 >VAL~B 201 71.61 50.60 -4.39 71.08 52.46 -3.26 71.34 51.53 -3.82 3 0 14.26 -999 ? NA NA B 402 >PRO.B 202 75.01 49.01 -2.05 74.48 49.28 -4.23 74.74 49.15 -3.14 3 0 13.18 -999 ? NA NA B 402 >HIS~B 203 74.08 44.74 -5.01 75.05 44.24 -3.23 74.57 44.49 -4.12 3 0 9.98 -999 ? NA NA B 402 >LEU~B 204 71.72 50.10 -9.52 70.21 51.14 -8.28 70.96 50.62 -8.90 3 0 10.77 -999 ? NA NA B 402 >ASP~B 205 76.14 47.63 -11.89 76.99 46.59 -10.20 76.57 47.11 -11.04 2 0 7.69 -999 ? NA NA B 402 >ASP~B 206 73.81 43.27 -10.09 73.91 41.14 -10.09 73.86 42.21 -10.09 2 0 -3.39 -999 ? NA NA B 402s >LEU~B 207 69.11 45.60 -10.72 66.91 45.94 -10.63 68.01 45.77 -10.67 3 0 7.25 -999 ? NA NA B 402 >VAL~B 208 70.18 46.85 -14.78 70.44 49.01 -15.00 70.31 47.93 -14.89 3 0 7.58 -999 ? NA NA B 402 >ALA~B 209 72.15 44.26 -16.71 73.52 43.70 -16.32 72.83 43.98 -16.52 2 0 4.18 -999 ? NA NA B 402 >ASP~B 210 69.03 41.10 -14.82 70.80 40.30 -14.01 69.91 40.70 -14.42 2 0 -2.20 -999 ? NA NA B 402s >CYH.B 211 66.56 44.04 -17.53 65.91 45.40 -15.23 66.24 44.72 -16.38 2 0 8.40 -999 ? NA NA B 402 >SER~B 212 65.27 43.95 -21.08 63.64 43.26 -22.74 64.46 43.60 -21.91 2 0 13.35 -999 ? NA NA B 402 >ASP~B 213 65.39 48.47 -22.90 67.07 49.06 -21.72 66.23 48.77 -22.31 2 0 13.02 -999 ? NA NA B 402 >GLU~B 214 62.54 45.71 -26.55 64.67 45.81 -26.12 63.60 45.76 -26.33 2 0 15.95 -999 ? NA NA B 402 >ARG~B 215 58.49 42.25 -19.72 58.81 39.27 -20.50 58.65 40.76 -20.11 2 0 15.80 -999 ? NA NA B 402 >LEU~B 216 62.02 48.55 -18.81 63.53 48.24 -17.24 62.77 48.40 -18.03 3 0 12.98 -999 ? O1 FMT B 701 >GLU~B 217 58.24 50.77 -23.87 58.91 50.98 -25.83 58.57 50.87 -24.85 2 0 10.18 -999 ? O1 FMT B 701 >ARG~B 218 55.29 44.29 -23.67 58.01 42.80 -23.83 56.65 43.55 -23.75 2 0 16.00 -999 ? O1 FMT B 701 >LEU~B 219 56.62 46.53 -16.85 56.42 44.31 -16.67 56.52 45.42 -16.76 3 0 10.82 -999 ? O2 FMT B 702 >LEU~B 220 57.26 52.01 -18.08 58.96 52.54 -16.85 58.11 52.28 -17.47 3 0 7.33 -999 ? O1 FMT B 701 >SER~B 221 53.34 51.62 -20.23 52.29 51.38 -22.38 52.81 51.50 -21.31 2 0 7.12 -999 ? O1 FMT B 701 >GLY.B 222 50.46 53.35 -18.42 51.23 53.47 -18.12 50.85 53.41 -18.27 1 0 -5.07 -999 ? O1 FMT B 702s >ARG.B 223 53.11 51.63 -13.63 50.94 50.49 -15.53 52.02 51.06 -14.58 2 0 -3.77 -999 ? O1 FMT B 702s >PRO~B 224 51.87 57.50 -12.32 52.65 57.37 -14.44 52.26 57.44 -13.38 3 0 -4.72 -999 ? O2 FMT B 702s >THR~B 225 55.63 60.03 -16.11 55.69 61.75 -17.42 55.66 60.89 -16.76 2 0 -2.94 -999 ? O2 FMT B 701s >SER~B 226 57.37 60.04 -12.67 55.60 59.51 -11.07 56.49 59.78 -11.87 2 0 4.45 -999 ? O2 FMT B 709 >ALA~B 227 57.79 56.26 -12.98 56.63 55.24 -13.19 57.21 55.75 -13.09 2 0 6.62 -999 ? O2 FMT B 702 >TRP~B 228 56.60 56.38 -17.85 57.67 54.42 -21.09 57.13 55.40 -19.47 3 0 -3.93 -999 ? O1 FMT B 701s >GLN~B 229 60.73 61.65 -15.44 59.79 63.27 -14.43 60.26 62.46 -14.93 2 0 6.48 -999 ? O2 FMT B 709 >ARG~B 230 60.99 58.25 -8.66 57.98 58.76 -8.15 59.48 58.50 -8.40 2 0 4.54 -999 ? O2 FMT B 709 >ALA~B 231 63.17 54.03 -13.92 62.09 53.27 -14.64 62.63 53.65 -14.28 2 0 10.59 -999 ? C FMT B 701 >SER~B 232 65.32 55.69 -16.56 63.78 56.35 -18.32 64.55 56.02 -17.44 2 0 9.72 -999 ? O2 FMT B 701 >TYR~B 233 67.91 58.79 -11.89 69.82 59.76 -10.14 68.86 59.28 -11.01 3 0 12.82 -999 ? O1 FMT B 709 >LEU~B 234 66.86 52.85 -11.76 65.97 52.84 -9.71 66.41 52.84 -10.74 3 0 13.72 -999 ? NA NA B 402 >LEU~B 235 68.65 52.60 -17.04 67.27 51.04 -17.77 67.96 51.82 -17.40 3 0 12.59 -999 ? NA NA B 402 >ASP~B 236 71.06 57.10 -15.59 72.55 58.53 -15.92 71.80 57.81 -15.76 2 0 17.41 -999 ? O2 FMT B 708 >SER~B 237 72.59 54.88 -12.01 71.07 56.28 -10.71 71.83 55.58 -11.36 2 0 15.64 -999 ? NA NA B 402 >GLY~B 238 73.28 51.22 -12.89 73.53 51.87 -13.37 73.41 51.54 -13.13 1 0 10.29 -999 ? NA NA B 402 >GLY.B 239 75.90 52.44 -15.35 75.15 52.40 -15.60 75.53 52.42 -15.48 1 0 12.09 -999 ? NA NA B 402 >GLU~B 240 73.49 50.13 -18.45 74.98 49.66 -19.90 74.24 49.90 -19.18 2 0 11.17 -999 ? NA NA B 402 >PRO~B 241 75.43 56.60 -19.43 73.37 55.74 -19.09 74.40 56.17 -19.26 3 0 16.44 -999 ? NA NA B 402 >ALA~B 242 72.37 55.80 -22.98 73.35 55.25 -24.02 72.86 55.52 -23.50 2 0 15.89 -999 ? O2 FMT B 708 >ARG~B 243 70.93 49.35 -21.70 69.66 47.57 -19.56 70.29 48.46 -20.63 2 0 9.64 -999 ? NA NA B 402 >GLY~B 244 68.22 55.34 -19.54 68.35 55.49 -20.37 68.28 55.42 -19.95 1 0 13.31 -999 ? O2 FMT B 708 >GLN~B 245 69.68 59.96 -21.30 71.52 60.92 -21.79 70.60 60.44 -21.55 2 0 13.16 -999 ? O2 FMT B 708 >ALA~B 246 66.48 56.01 -24.72 67.25 54.91 -25.48 66.86 55.46 -25.10 2 0 10.87 -999 ? O2 FMT B 708 >LEU~B 247 64.15 53.74 -21.02 62.68 52.42 -20.04 63.42 53.08 -20.53 3 0 10.46 -999 ? O1 FMT B 701 >LEU~B 248 63.75 58.96 -20.43 63.08 60.58 -19.10 63.42 59.77 -19.77 3 0 8.36 -999 ? O2 FMT B 708 >ALA~B 249 62.28 59.19 -24.71 63.33 59.20 -25.78 62.80 59.20 -25.25 2 0 -5.11 -999 ? O2 FMT B 708s >LYS.B 250 59.62 56.45 -25.04 63.48 52.92 -27.06 61.55 54.68 -26.05 2 0 10.26 -999 ? O2 FMT B 708 >ARG.B 251 58.70 61.33 -21.07 60.52 63.10 -22.81 59.61 62.21 -21.94 2 0 -4.07 -999 ? O2 FMT B 708s >HIS.B 252 52.56 56.73 -22.77 52.47 54.63 -22.80 52.51 55.68 -22.79 3 0 -3.85 -999 ? O1 FMT B 701s >THR.B 253 53.87 62.55 -21.91 52.84 63.29 -20.13 53.36 62.92 -21.02 2 0 -4.02 -999 ? O2 FMT B 701s >GLU.B 254 57.11 66.81 -25.35 58.86 65.90 -26.17 57.98 66.36 -25.76 2 0 -3.66 -999 ? O2 FMT B 708s >VAL.B 255 56.62 67.54 -20.96 56.23 69.70 -21.23 56.43 68.62 -21.09 3 0 8.22 -999 ? O1 FMT B 708 >MET.B 256 58.08 66.18 -17.75 61.05 63.50 -18.77 59.56 64.84 -18.26 2 0 7.29 -999 ? O2 FMT B 701 >PRO.B 257 55.10 67.12 -14.75 57.29 67.51 -15.06 56.19 67.31 -14.90 3 0 7.52 -999 ? O2 FMT B 709 >VAL.B 258 60.17 67.79 -11.95 61.65 69.20 -11.18 60.91 68.49 -11.56 3 0 7.02 -999 ? O1 FMT B 709 >THR^B 259 59.90 64.54 -9.94 59.95 62.41 -10.43 59.93 63.48 -10.19 2 0 -3.68 -999 ? O2 FMT B 709s >ARG^B 260 60.54 66.07 -3.81 59.14 68.75 -3.23 59.84 67.41 -3.52 2 0 -6.08 -999 ? O1 FMT B 709s >PHE^B 261 64.37 58.24 -7.13 64.25 55.48 -7.66 64.31 56.86 -7.39 3 0 9.78 -999 ? C FMT B 709 >THR.B 262 62.55 59.84 -2.41 61.56 61.48 -1.38 62.05 60.66 -1.89 2 0 7.34 -999 ? O1 FMT B 709 >THR.B 263 60.92 57.42 0.07 62.46 56.11 0.81 61.69 56.77 0.44 2 0 12.22 -999 ? O1 FMT B 709 >ALA.B 264 59.68 60.34 2.14 59.64 59.79 3.60 59.66 60.07 2.87 2 0 11.65 -999 ? O1 FMT B 709 >HIS.B 265 60.39 66.17 0.03 61.36 68.01 -0.18 60.88 67.09 -0.08 3 0 8.15 -999 ? O1 FMT B 709 >SER.B 266 62.10 65.51 4.41 61.03 63.63 5.55 61.56 64.57 4.98 2 0 -13.00 -999 ? O1 FMT B 709s >GLY.B 270 68.64 65.15 3.57 69.02 65.87 3.61 68.83 65.51 3.59 1 0 15.23 -999 ? O1 FMT B 709 >GLU.B 271 73.42 65.06 -0.30 74.59 63.34 -0.62 74.00 64.20 -0.46 2 0 18.06 -999 ? O1 FMT B 709 >SER.B 272 70.05 65.78 -3.07 68.77 67.85 -3.23 69.41 66.81 -3.15 2 0 12.24 -999 ? O1 FMT B 709 >VAL^B 273 71.34 65.60 -6.66 72.87 64.14 -7.26 72.11 64.87 -6.96 3 0 14.40 -999 ? O1 FMT B 709 >TRP^B 274 69.76 70.26 -12.00 65.99 69.31 -12.59 67.88 69.79 -12.30 3 0 12.74 -999 ? O1 FMT B 709 >ALA^B 275 69.54 65.29 -12.99 69.42 63.76 -12.88 69.48 64.53 -12.94 2 0 13.10 -999 ? O1 FMT B 709 >PRO~B 276 70.31 68.37 -15.88 68.50 67.28 -15.19 69.40 67.83 -15.53 3 0 14.91 -999 ? O1 FMT B 709 >GLU~B 277 70.77 64.36 -18.46 71.53 64.94 -16.51 71.15 64.65 -17.49 2 0 16.05 -999 ? O2 FMT B 708 >TYR~B 278 66.93 60.99 -16.03 68.87 59.46 -17.33 67.90 60.23 -16.68 3 0 13.28 -999 ? O2 FMT B 708 >GLN.B 279 62.99 67.45 -16.78 63.75 69.37 -16.25 63.37 68.41 -16.51 2 0 12.04 -999 ? O2 FMT B 709 >LEU^B 280 64.90 62.95 -11.72 65.15 61.20 -10.45 65.02 62.08 -11.09 3 0 8.63 -999 ? O1 FMT B 709 >VAL^B 281 65.79 65.46 -8.02 65.42 67.29 -6.85 65.61 66.38 -7.44 3 0 8.19 -999 ? O1 FMT B 709 >ASP^B 282 68.61 61.70 -7.18 69.07 59.86 -6.28 68.84 60.78 -6.73 2 0 12.17 -999 ? O1 FMT B 709 >GLU.B 283 65.58 64.51 -2.40 63.75 65.33 -1.68 64.66 64.92 -2.04 2 0 8.13 -999 ? O1 FMT B 709 >LEU~B 284 66.38 57.95 -2.84 65.49 56.16 -2.01 65.93 57.06 -2.43 3 0 11.81 -999 ? O1 FMT B 709 >VAL~B 285 70.04 56.77 -4.63 69.55 55.65 -6.46 69.79 56.21 -5.55 3 0 14.55 -999 ? O1 FMT B 709 >VAL~B 286 73.18 58.92 -4.87 74.12 60.11 -6.48 73.65 59.51 -5.68 3 0 16.66 -999 ? O1 FMT B 709 >PRO~B 287 71.01 61.62 -2.08 72.66 60.12 -2.01 71.83 60.87 -2.05 3 0 15.33 -999 ? O1 FMT B 709 >LEU~B 288 71.54 55.48 -0.36 69.94 54.93 1.07 70.74 55.21 0.35 3 0 17.46 -999 ? O1 FMT B 709 >LEU~B 289 75.75 55.71 -3.75 75.24 54.10 -5.18 75.49 54.91 -4.47 3 0 16.73 -999 ? NA NA B 402 >ARG~B 290 77.03 62.04 -2.36 76.27 64.21 -4.45 76.65 63.12 -3.40 2 0 18.73 -999 ? O1 FMT B 709 >VAL~B 291 76.68 57.41 2.94 74.93 57.52 4.27 75.81 57.47 3.61 3 0 22.03 -999 ? O1 FMT B 709 >ILE~B 292 76.83 52.93 1.03 75.96 51.98 0.58 76.39 52.46 0.80 3 0 18.54 -999 ? NA NA B 402 >GLY~B 293 80.89 55.05 0.61 80.63 55.02 1.38 80.76 55.04 0.99 1 0 21.39 -999 ? NA NA B 402 >LYS~B 294 82.01 56.32 4.05 82.74 61.99 3.17 82.38 59.15 3.61 2 0 27.10 -999 ? O1 FMT B 709 >ALA~B 295 81.35 52.88 5.59 80.02 52.12 5.53 80.69 52.50 5.56 2 0 23.04 -999 ? NA NA B 402